# HG changeset patch # User bgruening # Date 1570034970 14400 # Node ID 7b2f205b3f6890cbfc6e2703e504c3c6873a51cf # Parent 0ae768a0e5c03babed933006c380fdab5878f33e "planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645" diff -r 0ae768a0e5c0 -r 7b2f205b3f68 docking.xml --- a/docking.xml Wed Jun 19 06:43:41 2019 -0400 +++ b/docking.xml Wed Oct 02 12:49:30 2019 -0400 @@ -1,56 +1,50 @@ - + tool to perform protein-ligand docking with Autodock Vina autodock-vina openbabel + parallel - - - - - + + @@ -63,7 +57,8 @@ - + @@ -74,60 +69,58 @@ - + - - - - - - output_format == 'pdbqt' - - - output_format == 'pdbqt' - - - output_format == 'sdf' - + + + - - - + + + + + + + + + + + + + + + + + + + + + + + + + - - - - - - + + + + + + - - - - + + + + - - - - - - - - - - - - - - - - - + 0.000 - -**Option 2: PDBQT** - -Two outputs are generated if PDBQT output is selected. The first is another pdbqt file containing the molecular structure resulting from docking, such as the following example:: - - MODEL 1 - REMARK VINA RESULT: -0.0 0.000 0.000 - REMARK 9 active torsions: - REMARK status: ('A' for Active; 'I' for Inactive) - REMARK 1 A between atoms: C_2 and O_3 - REMARK 2 A between atoms: C_2 and C_14 - REMARK 3 A between atoms: O_3 and C_4 - REMARK 4 A between atoms: C_4 and C_5 - REMARK 5 A between atoms: C_6 and C_8 - REMARK 6 A between atoms: C_8 and C_9 - REMARK 7 A between atoms: C_9 and C_10 - REMARK 8 A between atoms: C_16 and O_17 - REMARK 9 A between atoms: C_19 and O_20 - ROOT - ATOM 1 O LIG d 1 72.801 71.157 37.352 0.00 0.00 -0.259 OA - ATOM 2 C LIG d 1 73.413 72.112 37.794 0.00 0.00 0.293 C - ENDROOT - BRANCH 2 3 - ATOM 3 O LIG d 1 72.912 73.321 38.144 0.00 0.00 -0.314 OA - BRANCH 3 4 - ATOM 4 C LIG d 1 71.868 73.332 39.120 0.00 0.00 0.206 C - BRANCH 4 5 - ATOM 5 C LIG d 1 72.522 73.555 40.453 0.00 0.00 0.002 C - ATOM 6 C LIG d 1 72.762 72.629 41.405 0.00 0.00 -0.085 C - ATOM 7 C LIG d 1 72.390 71.176 41.274 0.00 0.00 0.043 C - BRANCH 6 8 - ATOM 8 C LIG d 1 73.435 73.012 42.714 0.00 0.00 0.037 C - BRANCH 8 9 - ATOM 9 C LIG d 1 74.184 74.348 42.631 0.00 0.00 0.031 C - BRANCH 9 10 - ATOM 10 C LIG d 1 75.668 74.175 42.431 0.00 0.00 -0.024 C - ATOM 11 C LIG d 1 76.399 74.547 41.360 0.00 0.00 -0.091 C - ATOM 12 C LIG d 1 75.833 75.151 40.104 0.00 0.00 0.042 C - ATOM 13 C LIG d 1 77.897 74.373 41.339 0.00 0.00 0.042 C - ENDBRANCH 9 10 - ENDBRANCH 8 9 - ENDBRANCH 6 8 - ENDBRANCH 4 5 - ENDBRANCH 3 4 - ENDBRANCH 2 3 - BRANCH 2 14 - ATOM 14 C LIG d 1 74.882 72.132 38.012 0.00 0.00 0.042 A - ATOM 15 C LIG d 1 75.732 72.845 37.153 0.00 0.00 0.057 A - ATOM 16 C LIG d 1 77.101 72.826 37.385 0.00 0.00 0.099 A - ATOM 17 C LIG d 1 77.623 72.116 38.462 0.00 0.00 0.098 A - ATOM 18 C LIG d 1 76.791 71.422 39.330 0.00 0.00 0.040 A - ATOM 19 C LIG d 1 75.412 71.432 39.110 0.00 0.00 0.020 A - BRANCH 16 20 - ATOM 20 O LIG d 1 77.978 73.498 36.578 0.00 0.00 -0.358 OA - ATOM 21 HO LIG d 1 77.680 74.093 35.900 1.00 0.00 0.217 HD - ENDBRANCH 16 20 - BRANCH 17 22 - ATOM 22 O LIG d 1 78.971 72.100 38.675 0.00 0.00 -0.358 OA - ATOM 23 HO LIG d 1 79.541 71.651 38.060 1.00 0.00 0.217 HD - ENDBRANCH 17 22 - ENDBRANCH 2 14 - TORSDOF 9 - ENDMDL - -The second output is a log file containing the binding affinity scores, like the following:: - - ----------------------------------------------------------------- - If you used AutoDock Vina in your work, please cite: - - O. Trott, A. J. Olson, - AutoDock Vina: improving the speed and accuracy of docking - with a new scoring function, efficient optimization and - multithreading, Journal of Computational Chemistry 31 (2010) - 455-461 - - DOI 10.1002/jcc.21334 - - Please see http://vina.scripps.edu for more information. - ------------------------------------------------------------------ - - Reading input ... done. - Setting up the scoring function ... done. - Analyzing the binding site ... done. - Using random seed: 1899908181 - Performing search ... done. - Refining results ... done. - - mode | affinity | dist from best mode - | (kcal/mol) | rmsd l.b.| rmsd u.b. - -----+------------+----------+---------- - 1 -0.0 0.000 0.000 - 2 -0.0 2.046 2.443 - 3 -0.0 5.896 7.949 - 4 -0.0 2.518 3.100 - 5 -0.0 2.417 4.527 - 6 -0.0 5.686 7.689 - 7 -0.0 2.828 4.792 - 8 -0.0 5.547 7.086 - 9 -0.0 7.388 9.966 - 10 -0.0 7.877 11.352 - 11 -0.0 8.203 10.157 - 12 -0.0 5.163 7.653 - 13 -0.0 3.093 6.011 - 14 -0.0 7.998 11.146 - 15 -0.0 7.015 10.108 - 16 -0.0 8.795 11.682 - 17 -0.0 7.317 10.367 - 18 0.0 3.274 4.160 - 19 0.0 10.286 12.001 - 20 0.0 3.566 5.349 - Writing output ... done. ]]> 10.1002/jcc.21334 diff -r 0ae768a0e5c0 -r 7b2f205b3f68 test-data/3u1i_for_DM.pdbqt --- a/test-data/3u1i_for_DM.pdbqt Wed Jun 19 06:43:41 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,1983 +0,0 @@ -ATOM 1 C ACE A 49 7.007 -4.529 9.096 1.00 0.00 0.214 C -ATOM 2 O ACE A 49 7.822 -3.710 8.650 1.00 0.00 -0.274 OA -ATOM 3 CH3 ACE A 49 6.132 -5.342 8.166 1.00 0.00 0.117 C -ATOM 4 N ASP A 50 6.886 -4.713 10.549 1.00 65.94 -0.348 N -ATOM 5 HN ASP A 50 6.246 -5.360 11.009 1.00 0.00 0.163 HD -ATOM 6 CA ASP A 50 7.845 -3.806 11.248 1.00 64.98 0.186 C -ATOM 7 C ASP A 50 8.508 -4.537 12.430 1.00 62.63 0.241 C -ATOM 8 O ASP A 50 7.898 -5.423 13.032 1.00 63.05 -0.271 OA -ATOM 9 CB ASP A 50 7.146 -2.511 11.685 1.00 66.87 0.147 C -ATOM 10 CG ASP A 50 8.017 -1.267 11.465 1.00 68.22 0.175 C -ATOM 11 OD1 ASP A 50 9.140 -1.204 12.030 1.00 67.77 -0.648 OA -ATOM 12 OD2 ASP A 50 7.570 -0.351 10.729 1.00 69.97 -0.648 OA -ATOM 13 N LEU A 51 9.760 -4.189 12.730 1.00 60.07 -0.346 N -ATOM 14 HN LEU A 51 10.177 -3.384 12.264 1.00 0.00 0.163 HD -ATOM 15 CA LEU A 51 10.551 -4.934 13.712 1.00 57.24 0.177 C -ATOM 16 C LEU A 51 10.592 -4.245 15.069 1.00 56.84 0.241 C -ATOM 17 O LEU A 51 10.689 -3.020 15.157 1.00 57.09 -0.271 OA -ATOM 18 CB LEU A 51 11.979 -5.179 13.205 1.00 55.78 0.038 C -ATOM 19 CG LEU A 51 12.250 -6.074 11.987 1.00 54.47 -0.020 C -ATOM 20 CD1 LEU A 51 13.717 -6.000 11.623 1.00 52.72 0.009 C -ATOM 21 CD2 LEU A 51 11.857 -7.523 12.233 1.00 53.53 0.009 C -ATOM 22 N THR A 52 10.527 -5.061 16.117 1.00 55.68 -0.344 N -ATOM 23 HN THR A 52 10.475 -6.064 15.941 1.00 0.00 0.163 HD -ATOM 24 CA THR A 52 10.525 -4.607 17.507 1.00 55.35 0.205 C -ATOM 25 C THR A 52 11.729 -5.165 18.262 1.00 53.35 0.243 C -ATOM 26 O THR A 52 12.413 -6.076 17.786 1.00 52.40 -0.271 OA -ATOM 27 CB THR A 52 9.185 -4.964 18.195 1.00 56.95 0.146 C -ATOM 28 CG2 THR A 52 9.344 -5.211 19.697 1.00 57.60 0.042 C -ATOM 29 OG1 THR A 52 8.263 -3.881 18.000 1.00 59.52 -0.393 OA -ATOM 30 HG1 THR A 52 7.441 -4.100 18.422 1.00 0.00 0.210 HD -ATOM 31 N VAL A 53 11.995 -4.605 19.433 1.00 52.78 -0.346 N -ATOM 32 HN VAL A 53 11.340 -3.921 19.813 1.00 0.00 0.163 HD -ATOM 33 CA VAL A 53 13.184 -4.932 20.191 1.00 50.89 0.180 C -ATOM 34 C VAL A 53 12.790 -5.088 21.663 1.00 51.45 0.241 C -ATOM 35 O VAL A 53 12.137 -4.217 22.224 1.00 52.72 -0.271 OA -ATOM 36 CB VAL A 53 14.252 -3.824 19.943 1.00 50.64 0.009 C -ATOM 37 CG1 VAL A 53 15.024 -3.484 21.172 1.00 51.07 0.012 C -ATOM 38 CG2 VAL A 53 15.176 -4.211 18.809 1.00 48.66 0.012 C -ATOM 39 N GLU A 54 13.149 -6.211 22.281 1.00 50.29 -0.346 N -ATOM 40 HN GLU A 54 13.637 -6.942 21.764 1.00 0.00 0.163 HD -ATOM 41 CA GLU A 54 12.846 -6.399 23.696 1.00 50.84 0.177 C -ATOM 42 C GLU A 54 14.024 -6.935 24.512 1.00 49.31 0.241 C -ATOM 43 O GLU A 54 14.646 -7.934 24.159 1.00 47.75 -0.271 OA -ATOM 44 CB GLU A 54 11.551 -7.200 23.896 1.00 51.87 0.045 C -ATOM 45 CG GLU A 54 11.689 -8.703 23.982 1.00 53.50 0.116 C -ATOM 46 CD GLU A 54 10.417 -9.381 24.495 1.00 58.29 0.172 C -ATOM 47 OE1 GLU A 54 10.519 -10.418 25.200 1.00 59.29 -0.648 OA -ATOM 48 OE2 GLU A 54 9.313 -8.875 24.194 1.00 60.50 -0.648 OA -ATOM 49 N LYS A 55 14.318 -6.231 25.596 1.00 49.81 -0.346 N -ATOM 50 HN LYS A 55 13.725 -5.432 25.818 1.00 0.00 0.163 HD -ATOM 51 CA LYS A 55 15.435 -6.521 26.496 1.00 49.61 0.176 C -ATOM 52 C LYS A 55 15.433 -7.962 27.023 1.00 49.10 0.241 C -ATOM 53 O LYS A 55 14.388 -8.498 27.398 1.00 49.80 -0.271 OA -ATOM 54 CB LYS A 55 15.430 -5.512 27.656 1.00 51.67 0.035 C -ATOM 55 CG LYS A 55 16.444 -5.782 28.764 1.00 53.15 0.004 C -ATOM 56 CD LYS A 55 17.798 -5.138 28.513 1.00 52.59 0.027 C -ATOM 57 CE LYS A 55 18.695 -5.400 29.717 1.00 54.63 0.229 C -ATOM 58 NZ LYS A 55 19.546 -4.231 30.076 1.00 55.64 -0.079 N -ATOM 59 HZ1 LYS A 55 20.146 -4.406 30.882 1.00 0.00 0.274 HD -ATOM 60 HZ2 LYS A 55 18.976 -3.397 30.221 1.00 0.00 0.274 HD -ATOM 61 HZ3 LYS A 55 20.095 -3.921 29.274 1.00 0.00 0.274 HD -ATOM 62 N ALA A 56 16.608 -8.585 27.042 1.00 47.34 -0.346 N -ATOM 63 HN ALA A 56 17.456 -8.073 26.801 1.00 0.00 0.163 HD -ATOM 64 CA ALA A 56 16.692 -9.984 27.402 1.00 47.02 0.172 C -ATOM 65 C ALA A 56 17.664 -10.247 28.531 1.00 47.52 0.240 C -ATOM 66 O ALA A 56 17.369 -11.035 29.425 1.00 48.03 -0.271 OA -ATOM 67 CB ALA A 56 17.063 -10.823 26.188 1.00 45.30 0.042 C -ATOM 68 N ALA A 57 18.831 -9.614 28.472 1.00 47.40 -0.346 N -ATOM 69 HN ALA A 57 18.996 -8.942 27.723 1.00 0.00 0.163 HD -ATOM 70 CA ALA A 57 19.878 -9.857 29.450 1.00 48.38 0.172 C -ATOM 71 C ALA A 57 20.936 -8.768 29.396 1.00 49.22 0.240 C -ATOM 72 O ALA A 57 20.924 -7.918 28.499 1.00 48.59 -0.271 OA -ATOM 73 CB ALA A 57 20.517 -11.220 29.217 1.00 47.05 0.042 C -ATOM 74 N ASP A 58 21.845 -8.804 30.367 1.00 50.95 -0.346 N -ATOM 75 HN ASP A 58 21.740 -9.493 31.112 1.00 0.00 0.163 HD -ATOM 76 CA ASP A 58 22.977 -7.903 30.407 1.00 52.21 0.186 C -ATOM 77 C ASP A 58 24.199 -8.608 29.832 1.00 51.46 0.241 C -ATOM 78 O ASP A 58 24.271 -9.834 29.816 1.00 50.73 -0.271 OA -ATOM 79 CB ASP A 58 23.244 -7.450 31.837 1.00 54.35 0.147 C -ATOM 80 CG ASP A 58 22.032 -6.781 32.479 1.00 57.96 0.175 C -ATOM 81 OD1 ASP A 58 21.537 -5.747 31.958 1.00 60.34 -0.648 OA -ATOM 82 OD2 ASP A 58 21.585 -7.283 33.532 1.00 61.68 -0.648 OA -ATOM 83 N VAL A 59 25.159 -7.818 29.361 1.00 51.93 -0.346 N -ATOM 84 HN VAL A 59 25.021 -6.808 29.389 1.00 0.00 0.163 HD -ATOM 85 CA VAL A 59 26.402 -8.342 28.806 1.00 51.47 0.180 C -ATOM 86 C VAL A 59 27.371 -8.648 29.947 1.00 52.93 0.241 C -ATOM 87 O VAL A 59 28.218 -7.826 30.311 1.00 54.27 -0.271 OA -ATOM 88 CB VAL A 59 27.017 -7.351 27.785 1.00 51.18 0.009 C -ATOM 89 CG1 VAL A 59 28.341 -7.871 27.245 1.00 51.14 0.012 C -ATOM 90 CG2 VAL A 59 26.045 -7.102 26.641 1.00 49.80 0.012 C -ATOM 91 N THR A 60 27.234 -9.839 30.516 1.00 53.06 -0.344 N -ATOM 92 HN THR A 60 26.563 -10.502 30.128 1.00 0.00 0.163 HD -ATOM 93 CA THR A 60 28.019 -10.220 31.680 1.00 54.65 0.205 C -ATOM 94 C THR A 60 28.498 -11.657 31.566 1.00 53.64 0.243 C -ATOM 95 O THR A 60 27.740 -12.545 31.181 1.00 52.52 -0.271 OA -ATOM 96 CB THR A 60 27.218 -10.031 33.009 1.00 56.79 0.146 C -ATOM 97 CG2 THR A 60 27.313 -8.588 33.521 1.00 58.74 0.042 C -ATOM 98 OG1 THR A 60 25.836 -10.335 32.787 1.00 57.23 -0.393 OA -ATOM 99 HG1 THR A 60 25.349 -10.220 33.595 1.00 0.00 0.210 HD -ATOM 100 N TRP A 61 29.768 -11.866 31.896 1.00 54.07 -0.346 N -ATOM 101 HN TRP A 61 30.345 -11.055 32.120 1.00 0.00 0.163 HD -ATOM 102 CA TRP A 61 30.384 -13.182 31.957 1.00 53.78 0.175 C -ATOM 103 C TRP A 61 29.875 -13.914 33.193 1.00 55.30 0.224 C -ATOM 104 O TRP A 61 30.037 -13.379 34.289 1.00 57.23 -0.277 OA -ATOM 105 CB TRP A 61 31.889 -12.959 32.077 1.00 54.41 0.075 C -ATOM 106 CG TRP A 61 32.745 -14.175 32.125 1.00 53.97 -0.028 A -ATOM 107 CD1 TRP A 61 33.064 -14.906 33.228 1.00 54.41 0.096 A -ATOM 108 CD2 TRP A 61 33.447 -14.777 31.026 1.00 52.46 -0.002 A -ATOM 109 CE2 TRP A 61 34.159 -15.881 31.542 1.00 52.74 0.042 A -ATOM 110 CE3 TRP A 61 33.541 -14.492 29.656 1.00 50.42 0.014 A -ATOM 111 NE1 TRP A 61 33.909 -15.932 32.888 1.00 53.79 -0.365 N -ATOM 112 HE1 TRP A 61 34.290 -16.623 33.534 1.00 0.00 0.165 HD -ATOM 113 CZ2 TRP A 61 34.951 -16.708 30.736 1.00 51.57 0.030 A -ATOM 114 CZ3 TRP A 61 34.332 -15.312 28.854 1.00 49.96 0.001 A -ATOM 115 CH2 TRP A 61 35.025 -16.408 29.399 1.00 50.68 0.002 A -ATOM 116 N GLU A 62 29.235 -15.087 33.057 1.00 54.50 -0.225 NA -ATOM 117 CA AGLU A 62 28.880 -15.846 34.258 0.50 56.20 0.151 C -ATOM 118 CA BGLU A 62 28.856 -15.871 34.240 0.50 55.95 0.151 C -ATOM 119 C GLU A 62 29.941 -16.877 34.625 1.00 56.78 0.178 C -ATOM 120 O GLU A 62 30.438 -17.622 33.778 1.00 55.13 -0.280 OA -ATOM 121 CB AGLU A 62 27.436 -16.401 34.272 0.50 55.89 0.040 C -ATOM 122 CB BGLU A 62 27.470 -16.533 34.112 0.50 55.29 0.040 C -ATOM 123 CG AGLU A 62 26.891 -16.966 32.975 0.50 55.13 0.115 C -ATOM 124 CG BGLU A 62 27.419 -17.866 33.369 0.50 54.25 0.115 C -ATOM 125 CD AGLU A 62 25.357 -17.085 32.971 0.50 56.34 0.172 C -ATOM 126 CD BGLU A 62 26.500 -18.881 34.039 0.50 54.71 0.172 C -ATOM 127 OE1AGLU A 62 24.823 -18.046 32.362 0.50 55.24 -0.648 OA -ATOM 128 OE2AGLU A 62 24.687 -16.217 33.579 0.50 57.15 -0.648 OA -ATOM 129 OE1BGLU A 62 25.377 -19.107 33.537 0.50 53.86 -0.648 OA -ATOM 130 OE2BGLU A 62 26.903 -19.450 35.075 0.50 56.43 -0.648 OA -ATOM 131 N GLU A 63 30.289 -16.876 35.909 1.00 59.31 -0.352 N -ATOM 132 HN GLU A 63 29.734 -16.314 36.554 1.00 0.00 0.163 HD -ATOM 133 CA GLU A 63 31.418 -17.630 36.454 1.00 60.91 0.176 C -ATOM 134 C GLU A 63 31.374 -19.158 36.309 1.00 60.10 0.241 C -ATOM 135 O GLU A 63 32.360 -19.777 35.898 1.00 60.31 -0.271 OA -ATOM 136 CB GLU A 63 31.642 -17.219 37.911 1.00 63.91 0.045 C -ATOM 137 CG GLU A 63 31.901 -15.712 38.066 1.00 66.72 0.116 C -ATOM 138 CD GLU A 63 32.033 -15.258 39.510 1.00 72.67 0.172 C -ATOM 139 OE1 GLU A 63 31.946 -16.109 40.431 1.00 75.89 -0.648 OA -ATOM 140 OE2 GLU A 63 32.226 -14.039 39.724 1.00 74.54 -0.648 OA -ATOM 141 N GLU A 64 30.250 -19.785 36.617 1.00 59.24 -0.346 N -ATOM 142 HN GLU A 64 29.417 -19.267 36.897 1.00 0.00 0.163 HD -ATOM 143 CA GLU A 64 30.241 -21.242 36.543 1.00 58.15 0.177 C -ATOM 144 C GLU A 64 29.492 -21.754 35.306 1.00 55.35 0.241 C -ATOM 145 O GLU A 64 28.672 -22.670 35.381 1.00 55.76 -0.271 OA -ATOM 146 CB GLU A 64 29.769 -21.843 37.870 1.00 60.07 0.045 C -ATOM 147 CG GLU A 64 30.695 -21.454 39.037 1.00 63.27 0.116 C -ATOM 148 CD GLU A 64 30.317 -22.082 40.371 1.00 67.53 0.172 C -ATOM 149 OE1 GLU A 64 29.225 -22.680 40.463 1.00 68.43 -0.648 OA -ATOM 150 OE2 GLU A 64 31.113 -21.972 41.337 1.00 70.03 -0.648 OA -ATOM 151 N ALA A 65 29.807 -21.153 34.161 1.00 52.62 -0.346 N -ATOM 152 HN ALA A 65 30.560 -20.465 34.164 1.00 0.00 0.163 HD -ATOM 153 CA ALA A 65 29.123 -21.434 32.899 1.00 49.66 0.172 C -ATOM 154 C ALA A 65 29.403 -22.834 32.377 1.00 48.84 0.240 C -ATOM 155 O ALA A 65 30.526 -23.338 32.486 1.00 49.19 -0.271 OA -ATOM 156 CB ALA A 65 29.513 -20.421 31.860 1.00 47.95 0.042 C -ATOM 157 N GLU A 66 28.372 -23.454 31.810 1.00 47.36 -0.346 N -ATOM 158 HN GLU A 66 27.454 -23.011 31.835 1.00 0.00 0.163 HD -ATOM 159 CA GLU A 66 28.514 -24.743 31.156 1.00 46.55 0.177 C -ATOM 160 C GLU A 66 29.504 -24.582 30.011 1.00 44.39 0.241 C -ATOM 161 O GLU A 66 29.393 -23.625 29.226 1.00 44.16 -0.271 OA -ATOM 162 CB GLU A 66 27.154 -25.238 30.647 1.00 46.56 0.045 C -ATOM 163 CG GLU A 66 27.210 -26.553 29.845 1.00 49.84 0.116 C -ATOM 164 CD GLU A 66 25.845 -27.017 29.308 1.00 55.31 0.172 C -ATOM 165 OE1 GLU A 66 24.824 -26.947 30.052 1.00 57.42 -0.648 OA -ATOM 166 OE2 GLU A 66 25.804 -27.484 28.138 1.00 56.67 -0.648 OA -ATOM 167 N GLN A 67 30.489 -25.480 29.941 1.00 43.09 -0.346 N -ATOM 168 HN GLN A 67 30.562 -26.188 30.672 1.00 0.00 0.163 HD -ATOM 169 CA GLN A 67 31.466 -25.485 28.855 1.00 40.79 0.177 C -ATOM 170 C GLN A 67 31.056 -26.498 27.810 1.00 40.00 0.241 C -ATOM 171 O GLN A 67 30.545 -27.575 28.132 1.00 40.30 -0.271 OA -ATOM 172 CB GLN A 67 32.866 -25.830 29.353 1.00 41.75 0.044 C -ATOM 173 CG GLN A 67 33.454 -24.857 30.328 1.00 41.11 0.105 C -ATOM 174 CD GLN A 67 34.584 -25.466 31.109 1.00 42.72 0.215 C -ATOM 175 NE2 GLN A 67 35.329 -26.350 30.469 1.00 44.44 -0.370 N -ATOM 176 1HE2 GLN A 67 35.161 -26.608 29.497 1.00 0.00 0.159 HD -ATOM 177 2HE2 GLN A 67 36.096 -26.763 30.999 1.00 0.00 0.159 HD -ATOM 178 OE1 GLN A 67 34.787 -25.155 32.281 1.00 43.79 -0.274 OA -ATOM 179 N THR A 68 31.280 -26.155 26.550 1.00 38.87 -0.344 N -ATOM 180 HN THR A 68 31.787 -25.295 26.343 1.00 0.00 0.163 HD -ATOM 181 CA THR A 68 30.811 -26.991 25.462 1.00 38.80 0.205 C -ATOM 182 C THR A 68 31.415 -26.551 24.156 1.00 38.25 0.243 C -ATOM 183 O THR A 68 31.896 -25.421 24.037 1.00 38.65 -0.271 OA -ATOM 184 CB THR A 68 29.253 -26.949 25.351 1.00 38.12 0.146 C -ATOM 185 CG2 THR A 68 28.771 -25.547 25.124 1.00 37.40 0.042 C -ATOM 186 OG1 THR A 68 28.824 -27.777 24.270 1.00 38.65 -0.393 OA -ATOM 187 HG1 THR A 68 29.129 -28.665 24.414 1.00 0.00 0.210 HD -ATOM 188 N GLY A 69 31.385 -27.436 23.172 1.00 38.38 -0.350 N -ATOM 189 HN GLY A 69 31.020 -28.372 23.350 1.00 0.00 0.163 HD -ATOM 190 CA GLY A 69 31.864 -27.095 21.840 1.00 38.48 0.225 C -ATOM 191 C GLY A 69 33.127 -27.845 21.494 1.00 39.34 0.236 C -ATOM 192 O GLY A 69 33.523 -28.750 22.212 1.00 39.78 -0.272 OA -ATOM 193 N VAL A 70 33.743 -27.453 20.379 1.00 40.00 -0.346 N -ATOM 194 HN VAL A 70 33.383 -26.627 19.902 1.00 0.00 0.163 HD -ATOM 195 CA VAL A 70 34.902 -28.129 19.793 1.00 41.41 0.180 C -ATOM 196 C VAL A 70 35.755 -27.063 19.116 1.00 41.69 0.241 C -ATOM 197 O VAL A 70 35.232 -26.060 18.660 1.00 40.80 -0.271 OA -ATOM 198 CB VAL A 70 34.475 -29.190 18.706 1.00 42.10 0.009 C -ATOM 199 CG1 VAL A 70 35.675 -29.990 18.223 1.00 43.16 0.012 C -ATOM 200 CG2 VAL A 70 33.394 -30.156 19.221 1.00 41.89 0.012 C -ATOM 201 N SER A 71 37.063 -27.290 19.048 1.00 43.57 -0.344 N -ATOM 202 HN SER A 71 37.430 -28.139 19.478 1.00 0.00 0.163 HD -ATOM 203 CA SER A 71 37.996 -26.389 18.391 1.00 44.30 0.200 C -ATOM 204 C SER A 71 38.427 -26.909 17.012 1.00 45.59 0.243 C -ATOM 205 O SER A 71 39.373 -27.688 16.916 1.00 47.27 -0.271 OA -ATOM 206 CB SER A 71 39.246 -26.201 19.258 1.00 45.37 0.199 C -ATOM 207 OG SER A 71 38.950 -25.442 20.412 1.00 45.59 -0.398 OA -ATOM 208 HG SER A 71 39.725 -25.325 20.949 1.00 0.00 0.209 HD -ATOM 209 N HIS A 72 37.755 -26.451 15.955 1.00 45.24 -0.346 N -ATOM 210 HN HIS A 72 36.968 -25.821 16.114 1.00 0.00 0.163 HD -ATOM 211 CA HIS A 72 38.096 -26.812 14.570 1.00 46.53 0.182 C -ATOM 212 C HIS A 72 39.124 -25.863 13.995 1.00 47.57 0.241 C -ATOM 213 O HIS A 72 39.169 -24.698 14.356 1.00 47.83 -0.271 OA -ATOM 214 CB HIS A 72 36.852 -26.770 13.672 1.00 45.24 0.093 C -ATOM 215 CG HIS A 72 35.797 -27.759 14.051 1.00 44.98 0.028 A -ATOM 216 CD2 HIS A 72 34.613 -27.598 14.689 1.00 44.34 0.114 A -ATOM 217 ND1 HIS A 72 35.894 -29.101 13.758 1.00 45.74 -0.354 N -ATOM 218 HD1 HIS A 72 36.676 -29.544 13.276 1.00 0.00 0.166 HD -ATOM 219 CE1 HIS A 72 34.817 -29.726 14.198 1.00 45.63 0.180 A -ATOM 220 NE2 HIS A 72 34.023 -28.837 14.768 1.00 45.21 -0.360 N -ATOM 221 HE2 HIS A 72 33.119 -29.037 15.197 1.00 0.00 0.166 HD -ATOM 222 N ASN A 73 39.944 -26.357 13.087 1.00 49.51 -0.346 N -ATOM 223 HN ASN A 73 39.924 -27.356 12.882 1.00 0.00 0.163 HD -ATOM 224 CA ASN A 73 40.875 -25.500 12.375 1.00 51.33 0.185 C -ATOM 225 C ASN A 73 40.695 -25.682 10.882 1.00 51.59 0.241 C -ATOM 226 O ASN A 73 41.141 -26.679 10.313 1.00 53.11 -0.271 OA -ATOM 227 CB ASN A 73 42.314 -25.773 12.808 1.00 53.56 0.137 C -ATOM 228 CG ASN A 73 42.727 -24.917 14.002 1.00 56.24 0.217 C -ATOM 229 ND2 ASN A 73 42.218 -25.248 15.196 1.00 55.92 -0.370 N -ATOM 230 1HD2 ASN A 73 42.494 -24.676 15.994 1.00 0.00 0.159 HD -ATOM 231 2HD2 ASN A 73 41.595 -26.045 15.328 1.00 0.00 0.159 HD -ATOM 232 OD1 ASN A 73 43.482 -23.952 13.842 1.00 59.75 -0.274 OA -ATOM 233 N LEU A 74 40.028 -24.720 10.255 1.00 49.90 -0.346 N -ATOM 234 HN LEU A 74 39.833 -23.844 10.739 1.00 0.00 0.163 HD -ATOM 235 CA LEU A 74 39.574 -24.902 8.888 1.00 49.89 0.177 C -ATOM 236 C LEU A 74 40.011 -23.762 7.993 1.00 50.43 0.241 C -ATOM 237 O LEU A 74 40.145 -22.632 8.446 1.00 49.93 -0.271 OA -ATOM 238 CB LEU A 74 38.041 -25.040 8.862 1.00 48.42 0.038 C -ATOM 239 CG LEU A 74 37.501 -26.299 9.560 1.00 47.34 -0.020 C -ATOM 240 CD1 LEU A 74 36.102 -26.068 10.049 1.00 44.74 0.009 C -ATOM 241 CD2 LEU A 74 37.581 -27.537 8.667 1.00 46.68 0.009 C -ATOM 242 N MET A 75 40.226 -24.070 6.721 1.00 51.67 -0.346 N -ATOM 243 HN MET A 75 40.180 -25.047 6.432 1.00 0.00 0.163 HD -ATOM 244 CA MET A 75 40.525 -23.052 5.729 1.00 52.85 0.177 C -ATOM 245 C MET A 75 39.245 -22.698 4.996 1.00 51.65 0.241 C -ATOM 246 O MET A 75 38.527 -23.575 4.493 1.00 51.77 -0.271 OA -ATOM 247 CB MET A 75 41.602 -23.531 4.748 1.00 55.39 0.045 C -ATOM 248 CG MET A 75 42.820 -24.108 5.437 1.00 58.84 0.076 C -ATOM 249 SD MET A 75 44.349 -23.939 4.504 1.00 67.93 -0.173 SA -ATOM 250 CE MET A 75 44.614 -22.159 4.527 1.00 67.15 0.089 C -ATOM 251 N ILE A 76 38.959 -21.407 4.944 1.00 50.64 -0.346 N -ATOM 252 HN ILE A 76 39.612 -20.735 5.347 1.00 0.00 0.163 HD -ATOM 253 CA ILE A 76 37.737 -20.927 4.326 1.00 49.73 0.180 C -ATOM 254 C ILE A 76 38.007 -19.739 3.408 1.00 51.09 0.241 C -ATOM 255 O ILE A 76 39.046 -19.071 3.516 1.00 52.21 -0.271 OA -ATOM 256 CB ILE A 76 36.678 -20.524 5.391 1.00 47.80 0.013 C -ATOM 257 CG1 ILE A 76 37.214 -19.397 6.283 1.00 46.24 0.002 C -ATOM 258 CG2 ILE A 76 36.244 -21.754 6.218 1.00 46.00 0.012 C -ATOM 259 CD1 ILE A 76 36.155 -18.504 6.867 1.00 43.64 0.005 C -ATOM 260 N THR A 77 37.082 -19.497 2.485 1.00 51.04 -0.344 N -ATOM 261 HN THR A 77 36.405 -20.223 2.251 1.00 0.00 0.163 HD -ATOM 262 CA THR A 77 37.020 -18.214 1.804 1.00 51.35 0.205 C -ATOM 263 C THR A 77 35.697 -17.567 2.187 1.00 49.02 0.243 C -ATOM 264 O THR A 77 34.713 -18.265 2.450 1.00 47.56 -0.271 OA -ATOM 265 CB THR A 77 37.162 -18.331 0.264 1.00 53.63 0.146 C -ATOM 266 CG2 THR A 77 38.556 -18.837 -0.125 1.00 55.87 0.042 C -ATOM 267 OG1 THR A 77 36.179 -19.237 -0.246 1.00 54.66 -0.393 OA -ATOM 268 HG1 THR A 77 35.315 -18.923 -0.005 1.00 0.00 0.210 HD -ATOM 269 N VAL A 78 35.699 -16.239 2.270 1.00 48.30 -0.346 N -ATOM 270 HN VAL A 78 36.585 -15.742 2.174 1.00 0.00 0.163 HD -ATOM 271 CA VAL A 78 34.485 -15.471 2.492 1.00 47.02 0.180 C -ATOM 272 C VAL A 78 34.257 -14.707 1.204 1.00 48.45 0.241 C -ATOM 273 O VAL A 78 35.114 -13.941 0.794 1.00 49.60 -0.271 OA -ATOM 274 CB VAL A 78 34.629 -14.468 3.665 1.00 45.79 0.009 C -ATOM 275 CG1 VAL A 78 33.282 -13.855 4.017 1.00 42.87 0.012 C -ATOM 276 CG2 VAL A 78 35.238 -15.142 4.889 1.00 45.01 0.012 C -ATOM 277 N ASP A 79 33.135 -14.929 0.533 1.00 48.81 -0.345 N -ATOM 278 HN ASP A 79 32.492 -15.673 0.804 1.00 0.00 0.163 HD -ATOM 279 CA ASP A 79 32.859 -14.069 -0.604 1.00 50.42 0.186 C -ATOM 280 C ASP A 79 32.063 -12.821 -0.242 1.00 48.91 0.241 C -ATOM 281 O ASP A 79 31.597 -12.667 0.894 1.00 46.98 -0.271 OA -ATOM 282 CB ASP A 79 32.360 -14.802 -1.867 1.00 52.70 0.147 C -ATOM 283 CG ASP A 79 31.272 -15.782 -1.593 1.00 54.09 0.175 C -ATOM 284 OD1 ASP A 79 30.193 -15.342 -1.151 1.00 58.66 -0.648 OA -ATOM 285 OD2 ASP A 79 31.483 -16.988 -1.857 1.00 56.65 -0.648 OA -ATOM 286 N ASP A 80 31.954 -11.918 -1.214 1.00 49.52 -0.345 N -ATOM 287 HN ASP A 80 32.209 -12.185 -2.165 1.00 0.00 0.163 HD -ATOM 288 CA ASP A 80 31.484 -10.566 -0.967 1.00 48.36 0.186 C -ATOM 289 C ASP A 80 30.086 -10.529 -0.346 1.00 46.04 0.241 C -ATOM 290 O ASP A 80 29.791 -9.619 0.424 1.00 44.73 -0.271 OA -ATOM 291 CB ASP A 80 31.587 -9.719 -2.244 1.00 50.76 0.147 C -ATOM 292 CG ASP A 80 33.041 -9.349 -2.594 1.00 53.72 0.175 C -ATOM 293 OD1 ASP A 80 33.916 -9.446 -1.700 1.00 53.30 -0.648 OA -ATOM 294 OD2 ASP A 80 33.310 -8.949 -3.756 1.00 56.16 -0.648 OA -ATOM 295 N ASP A 81 29.258 -11.537 -0.637 1.00 44.75 -0.345 N -ATOM 296 HN ASP A 81 29.583 -12.289 -1.244 1.00 0.00 0.163 HD -ATOM 297 CA ASP A 81 27.887 -11.587 -0.102 1.00 43.24 0.186 C -ATOM 298 C ASP A 81 27.809 -12.123 1.337 1.00 40.96 0.241 C -ATOM 299 O ASP A 81 26.716 -12.256 1.911 1.00 39.36 -0.271 OA -ATOM 300 CB ASP A 81 26.956 -12.377 -1.032 1.00 44.11 0.147 C -ATOM 301 CG ASP A 81 27.244 -13.882 -1.042 1.00 45.84 0.175 C -ATOM 302 OD1 ASP A 81 28.051 -14.381 -0.220 1.00 46.23 -0.648 OA -ATOM 303 OD2 ASP A 81 26.644 -14.581 -1.888 1.00 49.63 -0.648 OA -ATOM 304 N GLY A 82 28.973 -12.440 1.898 1.00 39.98 -0.351 N -ATOM 305 HN GLY A 82 29.824 -12.365 1.340 1.00 0.00 0.163 HD -ATOM 306 CA GLY A 82 29.077 -12.891 3.283 1.00 38.88 0.225 C -ATOM 307 C GLY A 82 29.100 -14.402 3.468 1.00 38.16 0.236 C -ATOM 308 O GLY A 82 29.236 -14.890 4.584 1.00 37.63 -0.272 OA -ATOM 309 N THR A 83 28.954 -15.144 2.379 1.00 38.94 -0.344 N -ATOM 310 HN THR A 83 28.829 -14.686 1.476 1.00 0.00 0.163 HD -ATOM 311 CA THR A 83 28.969 -16.600 2.445 1.00 38.60 0.205 C -ATOM 312 C THR A 83 30.371 -17.148 2.753 1.00 38.97 0.243 C -ATOM 313 O THR A 83 31.358 -16.829 2.082 1.00 39.46 -0.271 OA -ATOM 314 CB THR A 83 28.419 -17.229 1.146 1.00 40.03 0.146 C -ATOM 315 CG2 THR A 83 28.314 -18.753 1.266 1.00 39.20 0.042 C -ATOM 316 OG1 THR A 83 27.124 -16.682 0.860 1.00 39.81 -0.393 OA -ATOM 317 HG1 THR A 83 26.786 -17.069 0.061 1.00 0.00 0.210 HD -ATOM 318 N MET A 84 30.439 -17.959 3.797 1.00 38.50 -0.346 N -ATOM 319 HN MET A 84 29.613 -18.090 4.380 1.00 0.00 0.163 HD -ATOM 320 CA MET A 84 31.655 -18.663 4.130 1.00 39.95 0.177 C -ATOM 321 C MET A 84 31.608 -20.063 3.522 1.00 41.38 0.241 C -ATOM 322 O MET A 84 30.561 -20.723 3.544 1.00 40.48 -0.271 OA -ATOM 323 CB MET A 84 31.845 -18.685 5.643 1.00 38.69 0.045 C -ATOM 324 CG MET A 84 31.909 -17.280 6.247 1.00 39.30 0.076 C -ATOM 325 SD MET A 84 31.504 -17.183 8.002 1.00 41.47 -0.173 SA -ATOM 326 CE MET A 84 33.050 -17.747 8.723 1.00 40.80 0.089 C -ATOM 327 N ARG A 85 32.733 -20.481 2.940 1.00 43.64 -0.346 N -ATOM 328 HN ARG A 85 33.538 -19.855 2.938 1.00 0.00 0.163 HD -ATOM 329 CA ARG A 85 32.873 -21.799 2.301 1.00 46.73 0.176 C -ATOM 330 C ARG A 85 34.177 -22.456 2.732 1.00 47.82 0.241 C -ATOM 331 O ARG A 85 35.222 -21.820 2.704 1.00 48.25 -0.271 OA -ATOM 332 CB ARG A 85 32.855 -21.667 0.769 1.00 48.85 0.036 C -ATOM 333 CG ARG A 85 31.472 -21.818 0.148 1.00 51.19 0.023 C -ATOM 334 CD ARG A 85 31.242 -20.936 -1.099 1.00 57.01 0.138 C -ATOM 335 NE ARG A 85 29.814 -20.937 -1.470 1.00 59.55 -0.227 N -ATOM 336 HE ARG A 85 29.253 -21.733 -1.166 1.00 0.00 0.177 HD -ATOM 337 CZ ARG A 85 29.194 -19.985 -2.170 1.00 61.04 0.665 C -ATOM 338 NH1 ARG A 85 29.854 -18.916 -2.603 1.00 62.58 -0.235 N -ATOM 339 1HH1 ARG A 85 30.849 -18.828 -2.397 1.00 0.00 0.174 HD -ATOM 340 2HH1 ARG A 85 29.380 -18.188 -3.138 1.00 0.00 0.174 HD -ATOM 341 NH2 ARG A 85 27.899 -20.099 -2.438 1.00 61.01 -0.235 N -ATOM 342 1HH2 ARG A 85 27.392 -20.920 -2.106 1.00 0.00 0.174 HD -ATOM 343 2HH2 ARG A 85 27.425 -19.371 -2.973 1.00 0.00 0.174 HD -ATOM 344 N ILE A 86 34.116 -23.722 3.130 1.00 49.07 -0.346 N -ATOM 345 HN ILE A 86 33.211 -24.190 3.177 1.00 0.00 0.163 HD -ATOM 346 CA ILE A 86 35.324 -24.455 3.502 1.00 51.21 0.180 C -ATOM 347 C ILE A 86 36.139 -24.787 2.247 1.00 54.67 0.241 C -ATOM 348 O ILE A 86 35.615 -25.379 1.297 1.00 55.58 -0.271 OA -ATOM 349 CB ILE A 86 35.008 -25.758 4.293 1.00 50.57 0.013 C -ATOM 350 CG1 ILE A 86 34.305 -25.431 5.611 1.00 48.51 0.002 C -ATOM 351 CG2 ILE A 86 36.299 -26.570 4.546 1.00 51.41 0.012 C -ATOM 352 CD1 ILE A 86 33.899 -26.655 6.441 1.00 48.15 0.005 C -ATOM 353 N LYS A 87 37.414 -24.398 2.248 1.00 57.33 -0.346 N -ATOM 354 HN LYS A 87 37.775 -23.881 3.050 1.00 0.00 0.163 HD -ATOM 355 CA LYS A 87 38.315 -24.695 1.123 1.00 61.66 0.176 C -ATOM 356 C LYS A 87 38.439 -26.198 0.853 1.00 63.99 0.241 C -ATOM 357 O LYS A 87 38.828 -26.983 1.736 1.00 63.66 -0.271 OA -ATOM 358 CB LYS A 87 39.690 -24.044 1.314 1.00 62.54 0.035 C -ATOM 359 CG LYS A 87 39.619 -22.527 1.524 1.00 62.86 0.004 C -ATOM 360 CD LYS A 87 40.564 -21.759 0.610 1.00 66.96 0.027 C -ATOM 361 CE LYS A 87 42.006 -21.769 1.092 1.00 68.91 0.229 C -ATOM 362 NZ LYS A 87 42.735 -20.625 0.470 1.00 71.15 -0.079 N -ATOM 363 HZ1 LYS A 87 43.702 -20.632 0.793 1.00 0.00 0.274 HD -ATOM 364 HZ2 LYS A 87 42.274 -19.731 0.642 1.00 0.00 0.274 HD -ATOM 365 HZ3 LYS A 87 42.666 -20.628 -0.548 1.00 0.00 0.274 HD -ATOM 366 N ASP A 88 38.106 -26.579 -0.384 1.00 67.18 -0.346 N -ATOM 367 HN ASP A 88 37.985 -25.862 -1.099 1.00 0.00 0.163 HD -ATOM 368 CA ASP A 88 37.906 -27.987 -0.759 1.00 69.60 0.186 C -ATOM 369 C ASP A 88 39.036 -28.560 -1.615 1.00 72.46 0.240 C -ATOM 370 O ASP A 88 39.492 -27.913 -2.564 1.00 73.87 -0.271 OA -ATOM 371 CB ASP A 88 36.561 -28.158 -1.484 1.00 70.09 0.147 C -ATOM 372 CG ASP A 88 35.802 -29.406 -1.030 1.00 71.40 0.175 C -ATOM 373 OD1 ASP A 88 36.358 -30.531 -1.161 1.00 73.95 -0.648 OA -ATOM 374 OD2 ASP A 88 34.647 -29.254 -0.547 1.00 70.83 -0.648 OA -ATOM 375 N NME A 89 39.584 -29.889 -1.307 1.00 0.00 -0.364 N -ATOM 376 CH3 NME A 89 40.628 -30.149 -2.283 1.00 0.00 0.149 C -ATOM 377 H NME A 89 39.285 -30.515 -0.546 1.00 0.00 0.161 HD -TER 378 NME A 89 -ATOM 378 N SER B 1 26.648 -7.673 -2.859 1.00 0.00 -0.064 N -ATOM 379 HN1 SER B 1 26.866 -8.667 -2.924 1.00 0.00 0.275 HD -ATOM 380 HN2 SER B 1 26.930 -7.168 -3.699 1.00 0.00 0.275 HD -ATOM 381 HN3 SER B 1 25.644 -7.501 -2.908 1.00 0.00 0.275 HD -ATOM 382 CA SER B 1 27.233 -7.101 -1.667 1.00 0.00 0.297 C -ATOM 383 C SER B 1 26.907 -5.612 -1.569 1.00 0.00 0.250 C -ATOM 384 O SER B 1 26.593 -4.961 -2.565 1.00 0.00 -0.271 OA -ATOM 385 CB SER B 1 28.738 -7.296 -1.671 1.00 0.00 0.206 C -ATOM 386 OG SER B 1 29.236 -7.088 -0.366 1.00 0.00 -0.398 OA -ATOM 387 HG SER B 1 30.178 -7.210 -0.369 1.00 0.00 0.209 HD -ATOM 388 N GLY B 2 26.992 -5.077 -0.362 1.00 0.00 -0.350 N -ATOM 389 HN GLY B 2 27.166 -5.684 0.439 1.00 0.00 0.163 HD -ATOM 390 CA GLY B 2 26.845 -3.656 -0.149 1.00 0.00 0.225 C -ATOM 391 C GLY B 2 27.507 -3.217 1.137 1.00 0.00 0.236 C -ATOM 392 O GLY B 2 27.706 -4.018 2.056 1.00 0.00 -0.272 OA -ATOM 393 N VAL B 3 27.859 -1.940 1.192 1.00 0.00 -0.346 N -ATOM 394 HN VAL B 3 27.799 -1.378 0.343 1.00 0.00 0.163 HD -ATOM 395 CA VAL B 3 28.331 -1.303 2.427 1.00 0.00 0.180 C -ATOM 396 C VAL B 3 27.578 0.004 2.597 1.00 0.00 0.241 C -ATOM 397 O VAL B 3 27.337 0.706 1.625 1.00 0.00 -0.271 OA -ATOM 398 CB VAL B 3 29.872 -1.016 2.402 1.00 0.00 0.009 C -ATOM 399 CG1 VAL B 3 30.313 -0.287 3.660 1.00 0.00 0.012 C -ATOM 400 CG2 VAL B 3 30.645 -2.304 2.281 1.00 0.00 0.012 C -ATOM 401 N LEU B 4 27.196 0.313 3.824 1.00 0.00 -0.346 N -ATOM 402 HN LEU B 4 27.328 -0.369 4.571 1.00 0.00 0.163 HD -ATOM 403 CA LEU B 4 26.593 1.599 4.139 1.00 0.00 0.177 C -ATOM 404 C LEU B 4 27.374 2.234 5.277 1.00 0.00 0.241 C -ATOM 405 O LEU B 4 27.809 1.537 6.184 1.00 0.00 -0.271 OA -ATOM 406 CB LEU B 4 25.126 1.423 4.523 1.00 0.00 0.038 C -ATOM 407 CG LEU B 4 24.372 2.659 5.006 1.00 0.00 -0.020 C -ATOM 408 CD1 LEU B 4 23.722 3.410 3.838 1.00 0.00 0.009 C -ATOM 409 CD2 LEU B 4 23.339 2.252 6.040 1.00 0.00 0.009 C -ATOM 410 N TRP B 5 27.581 3.544 5.202 1.00 0.00 -0.346 N -ATOM 411 HN TRP B 5 27.259 4.044 4.373 1.00 0.00 0.163 HD -ATOM 412 CA TRP B 5 28.256 4.302 6.265 1.00 0.00 0.181 C -ATOM 413 C TRP B 5 27.782 5.764 6.203 1.00 0.00 0.241 C -ATOM 414 O TRP B 5 27.781 6.361 5.132 1.00 0.00 -0.271 OA -ATOM 415 CB TRP B 5 29.786 4.080 6.244 1.00 0.00 0.075 C -ATOM 416 CG TRP B 5 30.578 4.780 5.178 1.00 0.00 -0.028 A -ATOM 417 CD1 TRP B 5 31.371 5.876 5.356 1.00 0.00 0.096 A -ATOM 418 CD2 TRP B 5 30.699 4.419 3.786 1.00 0.00 -0.002 A -ATOM 419 CE2 TRP B 5 31.567 5.366 3.184 1.00 0.00 0.042 A -ATOM 420 CE3 TRP B 5 30.145 3.406 2.985 1.00 0.00 0.014 A -ATOM 421 NE1 TRP B 5 31.961 6.237 4.166 1.00 0.00 -0.365 N -ATOM 422 HE1 TRP B 5 32.592 7.028 4.036 1.00 0.00 0.165 HD -ATOM 423 CZ2 TRP B 5 31.900 5.332 1.814 1.00 0.00 0.030 A -ATOM 424 CZ3 TRP B 5 30.481 3.370 1.617 1.00 0.00 0.001 A -ATOM 425 CH2 TRP B 5 31.354 4.330 1.052 1.00 0.00 0.002 A -ATOM 426 N ASP B 6 27.359 6.321 7.347 1.00 0.00 -0.345 N -ATOM 427 HN ASP B 6 27.840 6.097 8.218 1.00 0.00 0.163 HD -ATOM 428 CA ASP B 6 26.200 7.261 7.373 1.00 0.00 0.186 C -ATOM 429 C ASP B 6 26.327 8.527 8.209 1.00 0.00 0.241 C -ATOM 430 O ASP B 6 27.355 9.204 8.133 1.00 0.00 -0.271 OA -ATOM 431 CB ASP B 6 24.981 6.492 7.874 1.00 0.00 0.147 C -ATOM 432 CG ASP B 6 23.690 7.000 7.318 1.00 0.00 0.175 C -ATOM 433 OD1 ASP B 6 23.297 6.534 6.227 1.00 0.00 -0.648 OA -ATOM 434 OD2 ASP B 6 23.048 7.824 8.001 1.00 0.00 -0.648 OA -ATOM 435 N VAL B 7 25.273 8.827 8.998 1.00 0.00 -0.346 N -ATOM 436 HN VAL B 7 24.544 8.119 9.088 1.00 0.00 0.163 HD -ATOM 437 CA VAL B 7 25.077 10.106 9.753 1.00 0.00 0.180 C -ATOM 438 C VAL B 7 24.025 10.057 10.910 1.00 0.00 0.243 C -ATOM 439 O VAL B 7 22.841 9.754 10.672 1.00 0.00 -0.271 OA -ATOM 440 CB VAL B 7 24.728 11.290 8.794 1.00 0.00 0.009 C -ATOM 441 CG1 VAL B 7 23.798 12.321 9.464 1.00 0.00 0.012 C -ATOM 442 CG2 VAL B 7 26.001 11.972 8.290 1.00 0.00 0.012 C -ATOM 443 N PRO B 8 24.444 10.408 12.158 1.00 0.00 -0.337 N -ATOM 444 CA PRO B 8 23.582 10.289 13.366 1.00 0.00 0.179 C -ATOM 445 C PRO B 8 22.343 11.208 13.388 1.00 0.00 0.241 C -ATOM 446 O PRO B 8 22.383 12.328 12.873 1.00 0.00 -0.271 OA -ATOM 447 CB PRO B 8 24.534 10.643 14.521 1.00 0.00 0.037 C -ATOM 448 CG PRO B 8 25.558 11.560 13.894 1.00 0.00 0.022 C -ATOM 449 CD PRO B 8 25.745 11.041 12.475 1.00 0.00 0.127 C -ATOM 450 N SER B 9 21.269 10.724 14.011 1.00 0.00 -0.344 N -ATOM 451 HN SER B 9 21.367 9.849 14.527 1.00 0.00 0.163 HD -ATOM 452 CA SER B 9 19.949 11.377 13.999 1.00 0.00 0.202 C -ATOM 453 C SER B 9 19.770 12.480 15.072 1.00 0.00 0.301 A -ATOM 454 O SER B 9 20.574 12.560 16.009 1.00 0.00 -0.270 OA -ATOM 455 CB SER B 9 18.863 10.301 14.115 1.00 0.00 0.198 C -ATOM 456 OG SER B 9 19.383 9.128 14.714 1.00 0.00 -0.398 OA -ATOM 457 HG SER B 9 18.710 8.461 14.786 1.00 0.00 0.209 HD -ATOM 458 N PRO B 10 18.714 13.328 14.944 1.00 0.00 0.031 N -ATOM 459 CA PRO B 10 18.566 14.524 15.806 1.00 0.00 0.252 A -ATOM 460 C PRO B 10 18.654 14.261 17.317 1.00 0.00 0.238 A -ATOM 461 O PRO B 10 17.745 13.675 17.903 1.00 0.00 -0.286 OA -ATOM 462 CB PRO B 10 17.176 15.066 15.429 1.00 0.00 0.043 A -ATOM 463 CG PRO B 10 16.928 14.558 14.048 1.00 0.00 0.037 C -ATOM 464 CD PRO B 10 17.583 13.200 14.000 1.00 0.00 0.251 C -ATOM 465 N PRO B 11 17.891 13.991 16.272 1.00 0.00 0.000 N -ATOM 466 CA PRO B 11 16.518 13.614 16.651 1.00 0.00 0.091 C -ATOM 467 C PRO B 11 16.138 13.671 18.106 1.00 0.00 0.223 C -ATOM 468 O PRO B 11 16.740 13.014 18.954 1.00 0.00 -0.273 OA -ATOM 469 CB PRO B 11 16.185 12.191 16.140 1.00 0.00 0.018 C -ATOM 470 CG PRO B 11 17.560 11.599 15.871 1.00 0.00 0.054 C -ATOM 471 CD PRO B 11 18.432 12.857 15.512 1.00 0.00 0.263 A -ATOM 472 N GLU B 12 15.063 14.468 18.306 1.00 0.00 -0.347 N -ATOM 473 HN GLU B 12 14.720 14.811 17.409 1.00 0.00 0.163 HD -ATOM 474 CA GLU B 12 14.242 14.993 19.371 1.00 0.00 0.177 C -ATOM 475 C GLU B 12 14.328 14.221 20.679 1.00 0.00 0.241 C -ATOM 476 O GLU B 12 14.948 13.156 20.778 1.00 0.00 -0.271 OA -ATOM 477 CB GLU B 12 12.791 15.061 18.810 1.00 0.00 0.045 C -ATOM 478 CG GLU B 12 11.865 16.211 19.246 1.00 0.00 0.116 C -ATOM 479 CD GLU B 12 10.730 15.644 20.076 1.00 0.00 0.172 C -ATOM 480 OE1 GLU B 12 10.966 15.332 21.266 1.00 0.00 -0.648 OA -ATOM 481 OE2 GLU B 12 9.612 15.486 19.515 1.00 0.00 -0.648 OA -ATOM 482 N THR B 13 13.671 14.782 21.722 1.00 0.00 -0.344 N -ATOM 483 HN THR B 13 13.166 15.642 21.509 1.00 0.00 0.163 HD -ATOM 484 CA THR B 13 13.584 14.336 23.091 1.00 0.00 0.205 C -ATOM 485 C THR B 13 12.873 13.041 23.012 1.00 0.00 0.243 C -ATOM 486 O THR B 13 12.669 12.366 24.014 1.00 0.00 -0.271 OA -ATOM 487 CB THR B 13 12.648 15.060 23.981 1.00 0.00 0.146 C -ATOM 488 CG2 THR B 13 12.770 16.576 23.759 1.00 0.00 0.042 C -ATOM 489 OG1 THR B 13 11.348 14.601 23.669 1.00 0.00 -0.393 OA -ATOM 490 HG1 THR B 13 11.273 13.664 23.806 1.00 0.00 0.210 HD -ATOM 491 N GLN B 14 12.408 12.731 21.784 1.00 0.00 -0.346 N -ATOM 492 HN GLN B 14 12.495 13.446 21.062 1.00 0.00 0.163 HD -ATOM 493 CA GLN B 14 11.801 11.485 21.400 1.00 0.00 0.177 C -ATOM 494 C GLN B 14 12.720 10.436 21.880 1.00 0.00 0.241 C -ATOM 495 O GLN B 14 12.269 9.496 22.531 1.00 0.00 -0.271 OA -ATOM 496 CB GLN B 14 11.957 11.248 19.904 1.00 0.00 0.044 C -ATOM 497 CG GLN B 14 11.922 9.766 19.486 1.00 0.00 0.105 C -ATOM 498 CD GLN B 14 12.792 9.690 18.239 1.00 0.00 0.215 C -ATOM 499 NE2 GLN B 14 13.153 10.896 17.724 1.00 0.00 -0.370 N -ATOM 500 1HE2 GLN B 14 13.736 10.845 16.889 1.00 0.00 0.159 HD -ATOM 501 2HE2 GLN B 14 12.864 11.784 18.135 1.00 0.00 0.159 HD -ATOM 502 OE1 GLN B 14 13.140 8.622 17.745 1.00 0.00 -0.274 OA -ATOM 503 N LYS B 15 14.028 10.618 21.584 1.00 0.00 -0.343 N -ATOM 504 HN LYS B 15 14.240 11.440 21.019 1.00 0.00 0.163 HD -ATOM 505 CA LYS B 15 15.151 9.819 21.953 1.00 0.00 0.199 C -ATOM 506 C LYS B 15 15.019 8.380 21.510 1.00 0.00 0.244 C -ATOM 507 O LYS B 15 14.615 7.520 22.295 1.00 0.00 -0.271 OA -ATOM 508 CB LYS B 15 15.446 9.957 23.484 1.00 0.00 0.003 C -ATOM 509 CG LYS B 15 14.826 9.037 24.584 1.00 0.00 -0.026 C -ATOM 510 CD LYS B 15 13.356 9.080 25.028 1.00 0.00 0.054 C -ATOM 511 CE LYS B 15 12.560 7.796 24.723 1.00 0.00 0.233 C -ATOM 512 NZ LYS B 15 13.459 6.621 24.656 1.00 0.00 -0.079 N -ATOM 513 HZ1 LYS B 15 12.932 5.771 24.454 1.00 0.00 0.274 HD -ATOM 514 HZ2 LYS B 15 14.018 6.525 25.504 1.00 0.00 0.274 HD -ATOM 515 HZ3 LYS B 15 14.216 6.763 23.987 1.00 0.00 0.274 HD -ATOM 516 N ALA B 16 15.370 8.006 20.253 1.00 0.00 -0.346 N -ATOM 517 HN ALA B 16 15.671 8.585 19.469 1.00 0.00 0.163 HD -ATOM 518 CA ALA B 16 15.203 6.555 20.319 1.00 0.00 0.172 C -ATOM 519 C ALA B 16 16.163 5.919 21.334 1.00 0.00 0.240 C -ATOM 520 O ALA B 16 17.142 5.271 20.945 1.00 0.00 -0.271 OA -ATOM 521 CB ALA B 16 15.386 5.943 18.935 1.00 0.00 0.042 C -ATOM 522 N GLU B 17 15.876 6.100 22.628 1.00 0.00 -0.346 N -ATOM 523 HN GLU B 17 14.990 6.535 22.884 1.00 0.00 0.163 HD -ATOM 524 CA GLU B 17 16.808 5.687 23.693 1.00 0.00 0.177 C -ATOM 525 C GLU B 17 16.519 4.323 24.334 1.00 0.00 0.241 C -ATOM 526 O GLU B 17 15.379 4.010 24.711 1.00 0.00 -0.271 OA -ATOM 527 CB GLU B 17 16.985 6.784 24.764 1.00 0.00 0.045 C -ATOM 528 CG GLU B 17 18.059 7.863 24.431 1.00 0.00 0.116 C -ATOM 529 CD GLU B 17 19.509 7.319 24.386 1.00 0.00 0.172 C -ATOM 530 OE1 GLU B 17 19.926 6.767 23.332 1.00 0.00 -0.648 OA -ATOM 531 OE2 GLU B 17 20.239 7.469 25.401 1.00 0.00 -0.648 OA -ATOM 532 N LEU B 18 17.587 3.541 24.474 1.00 0.00 -0.346 N -ATOM 533 HN LEU B 18 18.505 3.945 24.290 1.00 0.00 0.163 HD -ATOM 534 CA LEU B 18 17.522 2.149 24.873 1.00 0.00 0.177 C -ATOM 535 C LEU B 18 18.599 1.893 25.929 1.00 0.00 0.241 C -ATOM 536 O LEU B 18 19.710 2.405 25.806 1.00 0.00 -0.271 OA -ATOM 537 CB LEU B 18 17.809 1.302 23.637 1.00 0.00 0.038 C -ATOM 538 CG LEU B 18 16.805 0.273 23.124 1.00 0.00 -0.020 C -ATOM 539 CD1 LEU B 18 15.429 0.872 23.073 1.00 0.00 0.009 C -ATOM 540 CD2 LEU B 18 17.226 -0.226 21.741 1.00 0.00 0.009 C -ATOM 541 N GLU B 19 18.286 1.109 26.959 1.00 0.00 -0.346 N -ATOM 542 HN GLU B 19 17.325 0.787 27.075 1.00 0.00 0.163 HD -ATOM 543 CA GLU B 19 19.312 0.704 27.930 1.00 0.00 0.177 C -ATOM 544 C GLU B 19 20.276 -0.294 27.299 1.00 0.00 0.241 C -ATOM 545 O GLU B 19 19.862 -1.168 26.545 1.00 0.00 -0.271 OA -ATOM 546 CB GLU B 19 18.708 0.049 29.170 1.00 0.00 0.045 C -ATOM 547 CG GLU B 19 17.498 0.716 29.754 1.00 0.00 0.116 C -ATOM 548 CD GLU B 19 16.763 -0.196 30.730 1.00 0.00 0.172 C -ATOM 549 OE1 GLU B 19 17.201 -1.357 30.921 1.00 0.00 -0.648 OA -ATOM 550 OE2 GLU B 19 15.744 0.249 31.306 1.00 0.00 -0.648 OA -ATOM 551 N GLU B 20 21.558 -0.164 27.627 1.00 0.00 -0.346 N -ATOM 552 HN GLU B 20 21.838 0.613 28.225 1.00 0.00 0.163 HD -ATOM 553 CA GLU B 20 22.577 -1.098 27.159 1.00 0.00 0.177 C -ATOM 554 C GLU B 20 22.248 -2.539 27.556 1.00 0.00 0.240 C -ATOM 555 O GLU B 20 21.637 -2.774 28.596 1.00 0.00 -0.271 OA -ATOM 556 CB GLU B 20 23.951 -0.707 27.699 1.00 0.00 0.045 C -ATOM 557 CG GLU B 20 24.520 0.582 27.097 1.00 0.00 0.116 C -ATOM 558 CD GLU B 20 25.972 0.846 27.506 1.00 0.00 0.172 C -ATOM 559 OE1 GLU B 20 26.501 0.108 28.372 1.00 0.00 -0.648 OA -ATOM 560 OE2 GLU B 20 26.585 1.792 26.959 1.00 0.00 -0.648 OA -ATOM 561 N GLY B 21 22.647 -3.498 26.724 1.00 0.00 -0.351 N -ATOM 562 HN GLY B 21 23.176 -3.245 25.890 1.00 0.00 0.163 HD -ATOM 563 CA GLY B 21 22.346 -4.901 26.976 1.00 0.00 0.225 C -ATOM 564 C GLY B 21 21.969 -5.686 25.734 1.00 0.00 0.236 C -ATOM 565 O GLY B 21 22.084 -5.184 24.616 1.00 0.00 -0.272 OA -ATOM 566 N VAL B 22 21.513 -6.920 25.941 1.00 0.00 -0.346 N -ATOM 567 HN VAL B 22 21.377 -7.233 26.902 1.00 0.00 0.163 HD -ATOM 568 CA VAL B 22 21.198 -7.850 24.853 1.00 0.00 0.180 C -ATOM 569 C VAL B 22 19.691 -7.910 24.627 1.00 0.00 0.241 C -ATOM 570 O VAL B 22 18.939 -8.102 25.577 1.00 0.00 -0.271 OA -ATOM 571 CB VAL B 22 21.692 -9.280 25.174 1.00 0.00 0.009 C -ATOM 572 CG1 VAL B 22 21.596 -10.155 23.927 1.00 0.00 0.012 C -ATOM 573 CG2 VAL B 22 23.130 -9.255 25.692 1.00 0.00 0.012 C -ATOM 574 N TYR B 23 19.269 -7.776 23.371 1.00 0.00 -0.346 N -ATOM 575 HN TYR B 23 19.962 -7.729 22.624 1.00 0.00 0.163 HD -ATOM 576 CA TYR B 23 17.852 -7.693 23.018 1.00 0.00 0.180 C -ATOM 577 C TYR B 23 17.403 -8.761 22.026 1.00 0.00 0.241 C -ATOM 578 O TYR B 23 18.148 -9.159 21.139 1.00 0.00 -0.271 OA -ATOM 579 CB TYR B 23 17.537 -6.331 22.409 1.00 0.00 0.073 C -ATOM 580 CG TYR B 23 17.568 -5.174 23.381 1.00 0.00 -0.056 A -ATOM 581 CD1 TYR B 23 18.777 -4.673 23.872 1.00 0.00 0.010 A -ATOM 582 CD2 TYR B 23 16.389 -4.564 23.778 1.00 0.00 0.010 A -ATOM 583 CE1 TYR B 23 18.798 -3.613 24.768 1.00 0.00 0.037 A -ATOM 584 CE2 TYR B 23 16.387 -3.510 24.660 1.00 0.00 0.037 A -ATOM 585 CZ TYR B 23 17.592 -3.031 25.158 1.00 0.00 0.065 A -ATOM 586 OH TYR B 23 17.570 -1.970 26.030 1.00 0.00 -0.361 OA -ATOM 587 HH TYR B 23 18.394 -1.642 26.371 1.00 0.00 0.217 HD -ATOM 588 N ARG B 24 16.167 -9.218 22.191 1.00 0.00 -0.346 N -ATOM 589 HN ARG B 24 15.671 -9.002 23.056 1.00 0.00 0.163 HD -ATOM 590 CA ARG B 24 15.500 -10.016 21.178 1.00 0.00 0.176 C -ATOM 591 C ARG B 24 14.986 -9.081 20.092 1.00 0.00 0.241 C -ATOM 592 O ARG B 24 14.426 -8.029 20.384 1.00 0.00 -0.271 OA -ATOM 593 CB ARG B 24 14.329 -10.788 21.779 1.00 0.00 0.036 C -ATOM 594 CG ARG B 24 14.726 -11.883 22.738 1.00 0.00 0.023 C -ATOM 595 CD ARG B 24 13.515 -12.492 23.409 1.00 0.00 0.138 C -ATOM 596 NE ARG B 24 13.905 -13.031 24.702 1.00 0.00 -0.227 N -ATOM 597 HE ARG B 24 13.865 -12.401 25.503 1.00 0.00 0.177 HD -ATOM 598 CZ ARG B 24 14.310 -14.280 24.926 1.00 0.00 0.665 C -ATOM 599 NH1 ARG B 24 14.363 -15.163 23.929 1.00 0.00 -0.235 N -ATOM 600 1HH1 ARG B 24 14.087 -14.883 22.988 1.00 0.00 0.174 HD -ATOM 601 2HH1 ARG B 24 14.673 -16.119 24.101 1.00 0.00 0.174 HD -ATOM 602 NH2 ARG B 24 14.670 -14.646 26.156 1.00 0.00 -0.235 N -ATOM 603 1HH2 ARG B 24 14.629 -13.970 26.919 1.00 0.00 0.174 HD -ATOM 604 2HH2 ARG B 24 14.980 -15.602 26.328 1.00 0.00 0.174 HD -ATOM 605 N ILE B 25 15.183 -9.460 18.838 1.00 0.00 -0.346 N -ATOM 606 HN ILE B 25 15.751 -10.285 18.644 1.00 0.00 0.163 HD -ATOM 607 CA ILE B 25 14.602 -8.718 17.742 1.00 0.00 0.180 C -ATOM 608 C ILE B 25 13.383 -9.505 17.294 1.00 0.00 0.241 C -ATOM 609 O ILE B 25 13.494 -10.684 16.932 1.00 0.00 -0.271 OA -ATOM 610 CB ILE B 25 15.607 -8.518 16.588 1.00 0.00 0.013 C -ATOM 611 CG1 ILE B 25 16.913 -7.930 17.118 1.00 0.00 0.002 C -ATOM 612 CG2 ILE B 25 15.009 -7.611 15.515 1.00 0.00 0.012 C -ATOM 613 CD1 ILE B 25 17.994 -7.711 16.059 1.00 0.00 0.005 C -ATOM 614 N LYS B 26 12.214 -8.867 17.343 1.00 0.00 -0.346 N -ATOM 615 HN LYS B 26 12.198 -7.876 17.584 1.00 0.00 0.163 HD -ATOM 616 CA LYS B 26 10.956 -9.552 17.060 1.00 0.00 0.176 C -ATOM 617 C LYS B 26 10.220 -8.950 15.874 1.00 0.00 0.241 C -ATOM 618 O LYS B 26 10.372 -7.764 15.563 1.00 0.00 -0.271 OA -ATOM 619 CB LYS B 26 10.031 -9.532 18.286 1.00 0.00 0.035 C -ATOM 620 CG LYS B 26 10.628 -10.143 19.536 1.00 0.00 0.004 C -ATOM 621 CD LYS B 26 9.623 -11.081 20.185 1.00 0.00 0.027 C -ATOM 622 CE LYS B 26 10.125 -11.545 21.539 1.00 0.00 0.229 C -ATOM 623 NZ LYS B 26 8.987 -12.024 22.370 1.00 0.00 -0.079 N -ATOM 624 HZ1 LYS B 26 9.325 -12.336 23.281 1.00 0.00 0.274 HD -ATOM 625 HZ2 LYS B 26 8.446 -12.747 21.896 1.00 0.00 0.274 HD -ATOM 626 HZ3 LYS B 26 8.254 -11.320 22.456 1.00 0.00 0.274 HD -ATOM 627 N GLN B 27 9.403 -9.762 15.215 1.00 0.00 -0.346 N -ATOM 628 HN GLN B 27 9.330 -10.743 15.483 1.00 0.00 0.163 HD -ATOM 629 CA GLN B 27 8.613 -9.245 14.109 1.00 0.00 0.177 C -ATOM 630 C GLN B 27 7.118 -9.557 14.205 1.00 0.00 0.241 C -ATOM 631 O GLN B 27 6.728 -10.608 14.701 1.00 0.00 -0.271 OA -ATOM 632 CB GLN B 27 9.213 -9.669 12.769 1.00 0.00 0.044 C -ATOM 633 CG GLN B 27 8.856 -11.041 12.280 1.00 0.00 0.105 C -ATOM 634 CD GLN B 27 8.802 -11.062 10.769 1.00 0.00 0.215 C -ATOM 635 NE2 GLN B 27 9.033 -12.223 10.180 1.00 0.00 -0.370 N -ATOM 636 1HE2 GLN B 27 9.227 -13.078 10.701 1.00 0.00 0.159 HD -ATOM 637 2HE2 GLN B 27 8.997 -12.237 9.161 1.00 0.00 0.159 HD -ATOM 638 OE1 GLN B 27 8.567 -10.027 10.138 1.00 0.00 -0.274 OA -ATOM 639 N GLN B 28 6.299 -8.632 13.717 1.00 0.00 -0.346 N -ATOM 640 HN GLN B 28 6.696 -7.851 13.195 1.00 0.00 0.163 HD -ATOM 641 CA GLN B 28 4.847 -8.693 13.901 1.00 0.00 0.177 C -ATOM 642 C GLN B 28 4.083 -9.772 13.113 1.00 0.00 0.240 C -ATOM 643 O GLN B 28 4.633 -10.466 12.265 1.00 0.00 -0.271 OA -ATOM 644 CB GLN B 28 4.208 -7.312 13.689 1.00 0.00 0.044 C -ATOM 645 CG GLN B 28 3.578 -6.707 14.958 1.00 0.00 0.105 C -ATOM 646 CD GLN B 28 2.261 -7.382 15.367 1.00 0.00 0.215 C -ATOM 647 NE2 GLN B 28 1.174 -6.608 15.362 1.00 0.00 -0.370 N -ATOM 648 1HE2 GLN B 28 0.299 -7.056 15.634 1.00 0.00 0.159 HD -ATOM 649 2HE2 GLN B 28 1.204 -5.625 15.093 1.00 0.00 0.159 HD -ATOM 650 OE1 GLN B 28 2.225 -8.577 15.694 1.00 0.00 -0.274 OA -ATOM 651 N GLY B 29 2.794 -9.884 13.421 1.00 0.00 -0.351 N -ATOM 652 HN GLY B 29 2.365 -9.157 13.994 1.00 0.00 0.163 HD -ATOM 653 CA GLY B 29 1.969 -10.995 12.978 1.00 0.00 0.225 C -ATOM 654 C GLY B 29 1.451 -10.965 11.556 1.00 0.00 0.236 C -ATOM 655 O GLY B 29 2.200 -10.693 10.619 1.00 0.00 -0.272 OA -ATOM 656 N ILE B 30 0.170 -11.290 11.391 1.00 0.00 -0.346 N -ATOM 657 HN ILE B 30 -0.236 -11.243 10.456 1.00 0.00 0.163 HD -ATOM 658 CA ILE B 30 -0.675 -11.714 12.512 1.00 0.00 0.180 C -ATOM 659 C ILE B 30 -0.178 -13.041 13.101 1.00 0.00 0.241 C -ATOM 660 O ILE B 30 0.850 -13.577 12.664 1.00 0.00 -0.271 OA -ATOM 661 CB ILE B 30 -2.164 -11.811 12.119 1.00 0.00 0.013 C -ATOM 662 CG1 ILE B 30 -2.527 -10.757 11.060 1.00 0.00 0.002 C -ATOM 663 CG2 ILE B 30 -3.054 -11.663 13.362 1.00 0.00 0.012 C -ATOM 664 CD1 ILE B 30 -2.338 -11.201 9.607 1.00 0.00 0.005 C -ATOM 665 N PHE B 31 -0.903 -13.551 14.095 1.00 0.00 -0.346 N -ATOM 666 HN PHE B 31 -1.816 -13.138 14.284 1.00 0.00 0.163 HD -ATOM 667 CA PHE B 31 -0.464 -14.676 14.938 1.00 0.00 0.180 C -ATOM 668 C PHE B 31 0.377 -14.176 16.121 1.00 0.00 0.241 C -ATOM 669 O PHE B 31 0.437 -14.823 17.169 1.00 0.00 -0.271 OA -ATOM 670 CB PHE B 31 0.291 -15.767 14.145 1.00 0.00 0.073 C -ATOM 671 CG PHE B 31 -0.441 -16.272 12.914 1.00 0.00 -0.056 A -ATOM 672 CD1 PHE B 31 -1.778 -16.664 12.976 1.00 0.00 0.007 A -ATOM 673 CD2 PHE B 31 0.226 -16.391 11.700 1.00 0.00 0.007 A -ATOM 674 CE1 PHE B 31 -2.447 -17.145 11.831 1.00 0.00 0.001 A -ATOM 675 CE2 PHE B 31 -0.433 -16.870 10.564 1.00 0.00 0.001 A -ATOM 676 CZ PHE B 31 -1.773 -17.251 10.630 1.00 0.00 0.000 A -ATOM 677 N GLY B 32 1.017 -13.020 15.949 1.00 0.00 -0.351 N -ATOM 678 HN GLY B 32 0.980 -12.565 15.037 1.00 0.00 0.163 HD -ATOM 679 CA GLY B 32 1.769 -12.386 17.028 1.00 0.00 0.225 C -ATOM 680 C GLY B 32 3.192 -12.057 16.635 1.00 0.00 0.236 C -ATOM 681 O GLY B 32 3.502 -11.904 15.451 1.00 0.00 -0.272 OA -ATOM 682 N LYS B 33 4.060 -11.948 17.636 1.00 0.00 -0.346 N -ATOM 683 HN LYS B 33 3.742 -12.111 18.591 1.00 0.00 0.163 HD -ATOM 684 CA LYS B 33 5.459 -11.600 17.400 1.00 0.00 0.176 C -ATOM 685 C LYS B 33 6.342 -12.841 17.418 1.00 0.00 0.241 C -ATOM 686 O LYS B 33 6.060 -13.798 18.140 1.00 0.00 -0.271 OA -ATOM 687 CB LYS B 33 5.952 -10.563 18.415 1.00 0.00 0.035 C -ATOM 688 CG LYS B 33 5.190 -9.254 18.371 1.00 0.00 0.004 C -ATOM 689 CD LYS B 33 5.622 -8.300 19.468 1.00 0.00 0.027 C -ATOM 690 CE LYS B 33 4.600 -7.158 19.634 1.00 0.00 0.229 C -ATOM 691 NZ LYS B 33 3.345 -7.547 20.387 1.00 0.00 -0.079 N -ATOM 692 HZ1 LYS B 33 2.669 -6.791 20.497 1.00 0.00 0.274 HD -ATOM 693 HZ2 LYS B 33 3.584 -7.946 21.295 1.00 0.00 0.274 HD -ATOM 694 HZ3 LYS B 33 2.905 -8.358 19.951 1.00 0.00 0.274 HD -ATOM 695 N THR B 34 7.407 -12.817 16.615 1.00 0.00 -0.344 N -ATOM 696 HN THR B 34 7.594 -11.975 16.071 1.00 0.00 0.163 HD -ATOM 697 CA THR B 34 8.311 -13.948 16.487 1.00 0.00 0.205 C -ATOM 698 C THR B 34 9.741 -13.445 16.521 1.00 0.00 0.243 C -ATOM 699 O THR B 34 10.085 -12.481 15.847 1.00 0.00 -0.271 OA -ATOM 700 CB THR B 34 8.063 -14.724 15.165 1.00 0.00 0.146 C -ATOM 701 CG2 THR B 34 9.188 -15.697 14.882 1.00 0.00 0.042 C -ATOM 702 OG1 THR B 34 6.867 -15.491 15.283 1.00 0.00 -0.393 OA -ATOM 703 HG1 THR B 34 6.161 -14.880 15.461 1.00 0.00 0.210 HD -ATOM 704 N GLN B 35 10.582 -14.103 17.303 1.00 0.00 -0.346 N -ATOM 705 HN GLN B 35 10.247 -14.881 17.872 1.00 0.00 0.163 HD -ATOM 706 CA GLN B 35 11.969 -13.721 17.351 1.00 0.00 0.177 C -ATOM 707 C GLN B 35 12.650 -14.078 16.037 1.00 0.00 0.241 C -ATOM 708 O GLN B 35 12.572 -15.226 15.588 1.00 0.00 -0.271 OA -ATOM 709 CB GLN B 35 12.660 -14.423 18.495 1.00 0.00 0.044 C -ATOM 710 CG GLN B 35 14.100 -14.010 18.654 1.00 0.00 0.105 C -ATOM 711 CD GLN B 35 14.688 -14.546 19.906 1.00 0.00 0.215 C -ATOM 712 NE2 GLN B 35 15.972 -14.879 19.856 1.00 0.00 -0.370 N -ATOM 713 1HE2 GLN B 35 16.539 -14.784 19.013 1.00 0.00 0.159 HD -ATOM 714 2HE2 GLN B 35 16.376 -15.248 20.717 1.00 0.00 0.159 HD -ATOM 715 OE1 GLN B 35 13.998 -14.661 20.931 1.00 0.00 -0.274 OA -ATOM 716 N VAL B 36 13.299 -13.090 15.423 1.00 0.00 -0.346 N -ATOM 717 HN VAL B 36 13.275 -12.154 15.827 1.00 0.00 0.163 HD -ATOM 718 CA VAL B 36 14.040 -13.309 14.194 1.00 0.00 0.180 C -ATOM 719 C VAL B 36 15.524 -13.181 14.484 1.00 0.00 0.241 C -ATOM 720 O VAL B 36 16.355 -13.539 13.662 1.00 0.00 -0.271 OA -ATOM 721 CB VAL B 36 13.625 -12.342 13.032 1.00 0.00 0.009 C -ATOM 722 CG1 VAL B 36 12.162 -12.522 12.677 1.00 0.00 0.012 C -ATOM 723 CG2 VAL B 36 13.887 -10.882 13.389 1.00 0.00 0.012 C -ATOM 724 N GLY B 37 15.869 -12.694 15.664 1.00 0.00 -0.351 N -ATOM 725 HN GLY B 37 15.159 -12.415 16.341 1.00 0.00 0.163 HD -ATOM 726 CA GLY B 37 17.288 -12.565 15.977 1.00 0.00 0.225 C -ATOM 727 C GLY B 37 17.537 -11.787 17.240 1.00 0.00 0.236 C -ATOM 728 O GLY B 37 16.610 -11.510 18.012 1.00 0.00 -0.272 OA -ATOM 729 N VAL B 38 18.800 -11.418 17.404 1.00 0.00 -0.346 N -ATOM 730 HN VAL B 38 19.437 -11.533 16.616 1.00 0.00 0.163 HD -ATOM 731 CA VAL B 38 19.330 -10.866 18.623 1.00 0.00 0.180 C -ATOM 732 C VAL B 38 20.245 -9.675 18.310 1.00 0.00 0.241 C -ATOM 733 O VAL B 38 20.910 -9.655 17.264 1.00 0.00 -0.271 OA -ATOM 734 CB VAL B 38 20.134 -11.965 19.397 1.00 0.00 0.009 C -ATOM 735 CG1 VAL B 38 20.710 -11.429 20.687 1.00 0.00 0.012 C -ATOM 736 CG2 VAL B 38 19.238 -13.182 19.706 1.00 0.00 0.012 C -ATOM 737 N GLY B 39 20.296 -8.697 19.221 1.00 0.00 -0.351 N -ATOM 738 HN GLY B 39 19.670 -8.732 20.026 1.00 0.00 0.163 HD -ATOM 739 CA GLY B 39 21.225 -7.584 19.089 1.00 0.00 0.225 C -ATOM 740 C GLY B 39 21.746 -7.027 20.396 1.00 0.00 0.236 C -ATOM 741 O GLY B 39 21.236 -7.344 21.456 1.00 0.00 -0.272 OA -ATOM 742 N VAL B 40 22.763 -6.174 20.308 1.00 0.00 -0.346 N -ATOM 743 HN VAL B 40 23.122 -5.927 19.386 1.00 0.00 0.163 HD -ATOM 744 CA VAL B 40 23.379 -5.582 21.486 1.00 0.00 0.180 C -ATOM 745 C VAL B 40 23.345 -4.065 21.426 1.00 0.00 0.241 C -ATOM 746 O VAL B 40 23.765 -3.464 20.439 1.00 0.00 -0.271 OA -ATOM 747 CB VAL B 40 24.839 -6.057 21.647 1.00 0.00 0.009 C -ATOM 748 CG1 VAL B 40 25.517 -5.357 22.823 1.00 0.00 0.012 C -ATOM 749 CG2 VAL B 40 24.874 -7.554 21.844 1.00 0.00 0.012 C -ATOM 750 N GLN B 41 22.840 -3.454 22.490 1.00 0.00 -0.346 N -ATOM 751 HN GLN B 41 22.427 -4.017 23.234 1.00 0.00 0.163 HD -ATOM 752 CA GLN B 41 22.858 -2.010 22.628 1.00 0.00 0.177 C -ATOM 753 C GLN B 41 24.047 -1.659 23.489 1.00 0.00 0.241 C -ATOM 754 O GLN B 41 24.165 -2.146 24.609 1.00 0.00 -0.271 OA -ATOM 755 CB GLN B 41 21.560 -1.497 23.256 1.00 0.00 0.044 C -ATOM 756 CG GLN B 41 21.546 0.013 23.584 1.00 0.00 0.105 C -ATOM 757 CD GLN B 41 21.151 0.904 22.393 1.00 0.00 0.215 C -ATOM 758 NE2 GLN B 41 21.085 2.201 22.641 1.00 0.00 -0.370 N -ATOM 759 1HE2 GLN B 41 21.293 2.592 23.560 1.00 0.00 0.159 HD -ATOM 760 2HE2 GLN B 41 20.823 2.792 21.852 1.00 0.00 0.159 HD -ATOM 761 OE1 GLN B 41 20.898 0.429 21.276 1.00 0.00 -0.274 OA -ATOM 762 N LYS B 42 24.940 -0.840 22.938 1.00 0.00 -0.346 N -ATOM 763 HN LYS B 42 24.788 -0.540 21.975 1.00 0.00 0.163 HD -ATOM 764 CA LYS B 42 26.124 -0.347 23.634 1.00 0.00 0.176 C -ATOM 765 C LYS B 42 26.366 1.087 23.214 1.00 0.00 0.241 C -ATOM 766 O LYS B 42 26.540 1.374 22.027 1.00 0.00 -0.271 OA -ATOM 767 CB LYS B 42 27.353 -1.191 23.300 1.00 0.00 0.035 C -ATOM 768 CG LYS B 42 28.550 -0.969 24.248 1.00 0.00 0.004 C -ATOM 769 CD LYS B 42 29.881 -1.171 23.510 1.00 0.00 0.027 C -ATOM 770 CE LYS B 42 31.132 -1.029 24.410 1.00 0.00 0.229 C -ATOM 771 NZ LYS B 42 32.395 -1.269 23.606 1.00 0.00 -0.079 N -ATOM 772 HZ1 LYS B 42 33.219 -1.175 24.199 1.00 0.00 0.274 HD -ATOM 773 HZ2 LYS B 42 32.445 -0.661 22.788 1.00 0.00 0.274 HD -ATOM 774 HZ3 LYS B 42 32.374 -2.169 23.126 1.00 0.00 0.274 HD -ATOM 775 N GLU B 43 26.348 1.990 24.192 1.00 0.00 -0.346 N -ATOM 776 HN GLU B 43 26.112 1.688 25.137 1.00 0.00 0.163 HD -ATOM 777 CA GLU B 43 26.655 3.399 23.958 1.00 0.00 0.177 C -ATOM 778 C GLU B 43 25.734 4.048 22.930 1.00 0.00 0.240 C -ATOM 779 O GLU B 43 26.206 4.746 22.035 1.00 0.00 -0.271 OA -ATOM 780 CB GLU B 43 28.116 3.555 23.522 1.00 0.00 0.045 C -ATOM 781 CG GLU B 43 29.133 3.161 24.588 1.00 0.00 0.116 C -ATOM 782 CD GLU B 43 30.551 3.010 24.041 1.00 0.00 0.172 C -ATOM 783 OE1 GLU B 43 30.731 3.019 22.801 1.00 0.00 -0.648 OA -ATOM 784 OE2 GLU B 43 31.490 2.880 24.859 1.00 0.00 -0.648 OA -ATOM 785 N GLY B 44 24.427 3.815 23.052 1.00 0.00 -0.351 N -ATOM 786 HN GLY B 44 24.104 3.181 23.783 1.00 0.00 0.163 HD -ATOM 787 CA GLY B 44 23.439 4.443 22.167 1.00 0.00 0.225 C -ATOM 788 C GLY B 44 23.247 3.791 20.802 1.00 0.00 0.236 C -ATOM 789 O GLY B 44 22.352 4.168 20.054 1.00 0.00 -0.272 OA -ATOM 790 N VAL B 45 24.080 2.806 20.476 1.00 0.00 -0.346 N -ATOM 791 HN VAL B 45 24.771 2.501 21.161 1.00 0.00 0.163 HD -ATOM 792 CA VAL B 45 24.042 2.143 19.170 1.00 0.00 0.180 C -ATOM 793 C VAL B 45 23.572 0.681 19.305 1.00 0.00 0.241 C -ATOM 794 O VAL B 45 24.016 -0.055 20.196 1.00 0.00 -0.271 OA -ATOM 795 CB VAL B 45 25.437 2.247 18.476 1.00 0.00 0.009 C -ATOM 796 CG1 VAL B 45 25.497 1.442 17.173 1.00 0.00 0.012 C -ATOM 797 CG2 VAL B 45 25.816 3.738 18.246 1.00 0.00 0.012 C -ATOM 798 N PHE B 46 22.656 0.280 18.427 1.00 0.00 -0.346 N -ATOM 799 HN PHE B 46 22.301 0.947 17.742 1.00 0.00 0.163 HD -ATOM 800 CA PHE B 46 22.148 -1.076 18.416 1.00 0.00 0.180 C -ATOM 801 C PHE B 46 22.851 -1.899 17.339 1.00 0.00 0.241 C -ATOM 802 O PHE B 46 22.769 -1.566 16.161 1.00 0.00 -0.271 OA -ATOM 803 CB PHE B 46 20.639 -1.068 18.201 1.00 0.00 0.073 C -ATOM 804 CG PHE B 46 19.996 -2.393 18.423 1.00 0.00 -0.056 A -ATOM 805 CD1 PHE B 46 19.756 -2.859 19.714 1.00 0.00 0.007 A -ATOM 806 CD2 PHE B 46 19.638 -3.193 17.340 1.00 0.00 0.007 A -ATOM 807 CE1 PHE B 46 19.151 -4.094 19.927 1.00 0.00 0.001 A -ATOM 808 CE2 PHE B 46 19.034 -4.435 17.540 1.00 0.00 0.001 A -ATOM 809 CZ PHE B 46 18.793 -4.888 18.833 1.00 0.00 0.000 A -ATOM 810 N HIS B 47 23.537 -2.966 17.762 1.00 0.00 -0.346 N -ATOM 811 HN HIS B 47 23.471 -3.222 18.747 1.00 0.00 0.163 HD -ATOM 812 CA HIS B 47 24.379 -3.788 16.886 1.00 0.00 0.182 C -ATOM 813 C HIS B 47 23.744 -5.135 16.625 1.00 0.00 0.241 C -ATOM 814 O HIS B 47 23.417 -5.850 17.550 1.00 0.00 -0.271 OA -ATOM 815 CB HIS B 47 25.759 -4.054 17.516 1.00 0.00 0.093 C -ATOM 816 CG HIS B 47 26.461 -2.823 17.995 1.00 0.00 0.028 A -ATOM 817 CD2 HIS B 47 27.539 -2.164 17.505 1.00 0.00 0.114 A -ATOM 818 ND1 HIS B 47 26.067 -2.133 19.123 1.00 0.00 -0.354 N -ATOM 819 HD1 HIS B 47 25.289 -2.389 19.730 1.00 0.00 0.166 HD -ATOM 820 CE1 HIS B 47 26.858 -1.087 19.292 1.00 0.00 0.180 A -ATOM 821 NE2 HIS B 47 27.761 -1.086 18.326 1.00 0.00 -0.360 N -ATOM 822 HE2 HIS B 47 28.503 -0.396 18.210 1.00 0.00 0.166 HD -ATOM 823 N THR B 48 23.596 -5.501 15.367 1.00 0.00 -0.344 N -ATOM 824 HN THR B 48 23.830 -4.853 14.615 1.00 0.00 0.163 HD -ATOM 825 CA THR B 48 23.101 -6.823 15.058 1.00 0.00 0.205 C -ATOM 826 C THR B 48 23.725 -7.350 13.772 1.00 0.00 0.243 C -ATOM 827 O THR B 48 24.716 -6.788 13.264 1.00 0.00 -0.271 OA -ATOM 828 CB THR B 48 21.517 -6.916 15.109 1.00 0.00 0.146 C -ATOM 829 CG2 THR B 48 20.829 -5.945 14.135 1.00 0.00 0.042 C -ATOM 830 OG1 THR B 48 21.104 -8.260 14.820 1.00 0.00 -0.393 OA -ATOM 831 HG1 THR B 48 20.156 -8.316 14.851 1.00 0.00 0.210 HD -ATOM 832 N MET B 49 23.200 -8.452 13.260 1.00 0.00 -0.346 N -ATOM 833 HN MET B 49 22.409 -8.903 13.719 1.00 0.00 0.163 HD -ATOM 834 CA MET B 49 23.757 -9.020 12.036 1.00 0.00 0.177 C -ATOM 835 C MET B 49 22.927 -8.617 10.825 1.00 0.00 0.241 C -ATOM 836 O MET B 49 21.697 -8.603 10.876 1.00 0.00 -0.271 OA -ATOM 837 CB MET B 49 23.882 -10.538 12.148 1.00 0.00 0.045 C -ATOM 838 CG MET B 49 24.835 -11.004 13.261 1.00 0.00 0.076 C -ATOM 839 SD MET B 49 25.236 -12.728 13.018 1.00 0.00 -0.173 SA -ATOM 840 CE MET B 49 26.784 -12.621 12.116 1.00 0.00 0.089 C -ATOM 841 N TRP B 50 23.601 -8.302 9.726 1.00 0.00 -0.346 N -ATOM 842 HN TRP B 50 24.619 -8.369 9.725 1.00 0.00 0.163 HD -ATOM 843 CA TRP B 50 22.907 -7.861 8.517 1.00 0.00 0.181 C -ATOM 844 C TRP B 50 21.714 -8.759 8.140 1.00 0.00 0.241 C -ATOM 845 O TRP B 50 20.623 -8.256 7.861 1.00 0.00 -0.271 OA -ATOM 846 CB TRP B 50 23.877 -7.728 7.340 1.00 0.00 0.075 C -ATOM 847 CG TRP B 50 23.174 -7.736 6.038 1.00 0.00 -0.028 A -ATOM 848 CD1 TRP B 50 23.090 -8.772 5.162 1.00 0.00 0.096 A -ATOM 849 CD2 TRP B 50 22.437 -6.653 5.459 1.00 0.00 -0.002 A -ATOM 850 CE2 TRP B 50 21.904 -7.123 4.239 1.00 0.00 0.042 A -ATOM 851 CE3 TRP B 50 22.143 -5.347 5.875 1.00 0.00 0.014 A -ATOM 852 NE1 TRP B 50 22.321 -8.419 4.083 1.00 0.00 -0.365 N -ATOM 853 HE1 TRP B 50 22.096 -9.023 3.293 1.00 0.00 0.165 HD -ATOM 854 CZ2 TRP B 50 21.114 -6.334 3.415 1.00 0.00 0.030 A -ATOM 855 CZ3 TRP B 50 21.348 -4.557 5.064 1.00 0.00 0.001 A -ATOM 856 CH2 TRP B 50 20.841 -5.056 3.838 1.00 0.00 0.002 A -ATOM 857 N HIS B 51 21.909 -10.078 8.145 1.00 0.00 -0.346 N -ATOM 858 HN HIS B 51 22.763 -10.463 8.548 1.00 0.00 0.163 HD -ATOM 859 CA HIS B 51 20.906 -10.975 7.577 1.00 0.00 0.182 C -ATOM 860 C HIS B 51 19.658 -11.086 8.453 1.00 0.00 0.241 C -ATOM 861 O HIS B 51 18.642 -11.603 8.010 1.00 0.00 -0.271 OA -ATOM 862 CB HIS B 51 21.499 -12.355 7.238 1.00 0.00 0.093 C -ATOM 863 CG HIS B 51 21.656 -13.255 8.427 1.00 0.00 0.028 A -ATOM 864 CD2 HIS B 51 20.748 -13.997 9.109 1.00 0.00 0.114 A -ATOM 865 ND1 HIS B 51 22.866 -13.443 9.066 1.00 0.00 -0.354 N -ATOM 866 HD1 HIS B 51 23.751 -13.017 8.791 1.00 0.00 0.166 HD -ATOM 867 CE1 HIS B 51 22.695 -14.263 10.091 1.00 0.00 0.180 A -ATOM 868 NE2 HIS B 51 21.420 -14.616 10.138 1.00 0.00 -0.360 N -ATOM 869 HE2 HIS B 51 21.004 -15.244 10.825 1.00 0.00 0.166 HD -ATOM 870 N VAL B 52 19.730 -10.587 9.687 1.00 0.00 -0.346 N -ATOM 871 HN VAL B 52 20.608 -10.175 10.002 1.00 0.00 0.163 HD -ATOM 872 CA VAL B 52 18.587 -10.611 10.607 1.00 0.00 0.180 C -ATOM 873 C VAL B 52 17.534 -9.547 10.241 1.00 0.00 0.241 C -ATOM 874 O VAL B 52 16.332 -9.830 10.242 1.00 0.00 -0.271 OA -ATOM 875 CB VAL B 52 19.048 -10.493 12.096 1.00 0.00 0.009 C -ATOM 876 CG1 VAL B 52 17.909 -10.106 13.016 1.00 0.00 0.012 C -ATOM 877 CG2 VAL B 52 19.673 -11.811 12.570 1.00 0.00 0.012 C -ATOM 878 N THR B 53 17.983 -8.343 9.896 1.00 0.00 -0.344 N -ATOM 879 HN THR B 53 18.988 -8.199 9.796 1.00 0.00 0.163 HD -ATOM 880 CA THR B 53 17.074 -7.218 9.656 1.00 0.00 0.205 C -ATOM 881 C THR B 53 17.062 -6.765 8.195 1.00 0.00 0.243 C -ATOM 882 O THR B 53 16.067 -6.206 7.722 1.00 0.00 -0.271 OA -ATOM 883 CB THR B 53 17.453 -5.990 10.520 1.00 0.00 0.146 C -ATOM 884 CG2 THR B 53 17.605 -6.378 11.996 1.00 0.00 0.042 C -ATOM 885 OG1 THR B 53 18.678 -5.425 10.024 1.00 0.00 -0.393 OA -ATOM 886 HG1 THR B 53 18.911 -4.672 10.554 1.00 0.00 0.210 HD -ATOM 887 N ARG B 54 18.177 -7.002 7.499 1.00 0.00 -0.346 N -ATOM 888 HN ARG B 54 18.909 -7.564 7.933 1.00 0.00 0.163 HD -ATOM 889 CA ARG B 54 18.403 -6.493 6.138 1.00 0.00 0.176 C -ATOM 890 C ARG B 54 18.153 -4.978 6.015 1.00 0.00 0.240 C -ATOM 891 O ARG B 54 17.742 -4.481 4.964 1.00 0.00 -0.271 OA -ATOM 892 CB ARG B 54 17.629 -7.309 5.079 1.00 0.00 0.036 C -ATOM 893 CG ARG B 54 17.973 -8.791 5.094 1.00 0.00 0.023 C -ATOM 894 CD ARG B 54 17.638 -9.573 3.811 1.00 0.00 0.138 C -ATOM 895 NE ARG B 54 18.237 -10.916 3.875 1.00 0.00 -0.227 N -ATOM 896 HE ARG B 54 19.146 -11.049 3.432 1.00 0.00 0.177 HD -ATOM 897 CZ ARG B 54 17.678 -11.974 4.471 1.00 0.00 0.665 C -ATOM 898 NH1 ARG B 54 16.481 -11.897 5.050 1.00 0.00 -0.235 N -ATOM 899 1HH1 ARG B 54 16.054 -12.704 5.505 1.00 0.00 0.174 HD -ATOM 900 2HH1 ARG B 54 15.986 -11.005 5.035 1.00 0.00 0.174 HD -ATOM 901 NH2 ARG B 54 18.319 -13.130 4.490 1.00 0.00 -0.235 N -ATOM 902 1HH2 ARG B 54 17.892 -13.937 4.945 1.00 0.00 0.174 HD -ATOM 903 2HH2 ARG B 54 19.236 -13.189 4.047 1.00 0.00 0.174 HD -ATOM 904 N GLY B 55 18.433 -4.255 7.099 1.00 0.00 -0.351 N -ATOM 905 HN GLY B 55 18.721 -4.737 7.951 1.00 0.00 0.163 HD -ATOM 906 CA GLY B 55 18.343 -2.800 7.112 1.00 0.00 0.225 C -ATOM 907 C GLY B 55 16.975 -2.253 7.468 1.00 0.00 0.236 C -ATOM 908 O GLY B 55 16.780 -1.049 7.471 1.00 0.00 -0.272 OA -ATOM 909 N ALA B 56 16.027 -3.134 7.767 1.00 0.00 -0.347 N -ATOM 910 HN ALA B 56 16.259 -4.127 7.780 1.00 0.00 0.163 HD -ATOM 911 CA ALA B 56 14.663 -2.721 8.077 1.00 0.00 0.172 C -ATOM 912 C ALA B 56 14.643 -1.832 9.312 1.00 0.00 0.240 C -ATOM 913 O ALA B 56 15.527 -1.919 10.166 1.00 0.00 -0.271 OA -ATOM 914 CB ALA B 56 13.768 -3.935 8.270 1.00 0.00 0.042 C -ATOM 915 N VAL B 57 13.638 -0.972 9.399 1.00 0.00 -0.346 N -ATOM 916 HN VAL B 57 12.920 -0.969 8.674 1.00 0.00 0.163 HD -ATOM 917 CA VAL B 57 13.536 -0.036 10.501 1.00 0.00 0.180 C -ATOM 918 C VAL B 57 13.178 -0.789 11.774 1.00 0.00 0.241 C -ATOM 919 O VAL B 57 12.316 -1.666 11.763 1.00 0.00 -0.271 OA -ATOM 920 CB VAL B 57 12.495 1.068 10.207 1.00 0.00 0.009 C -ATOM 921 CG1 VAL B 57 12.371 2.021 11.376 1.00 0.00 0.012 C -ATOM 922 CG2 VAL B 57 12.881 1.838 8.947 1.00 0.00 0.012 C -ATOM 923 N LEU B 58 13.874 -0.472 12.857 1.00 0.00 -0.346 N -ATOM 924 HN LEU B 58 14.676 0.152 12.772 1.00 0.00 0.163 HD -ATOM 925 CA LEU B 58 13.515 -0.997 14.160 1.00 0.00 0.177 C -ATOM 926 C LEU B 58 12.623 -0.003 14.892 1.00 0.00 0.241 C -ATOM 927 O LEU B 58 12.608 1.197 14.590 1.00 0.00 -0.271 OA -ATOM 928 CB LEU B 58 14.764 -1.301 14.994 1.00 0.00 0.038 C -ATOM 929 CG LEU B 58 15.827 -2.222 14.389 1.00 0.00 -0.020 C -ATOM 930 CD1 LEU B 58 16.988 -2.334 15.339 1.00 0.00 0.009 C -ATOM 931 CD2 LEU B 58 15.291 -3.593 14.044 1.00 0.00 0.009 C -ATOM 932 N THR B 59 11.870 -0.500 15.862 1.00 0.00 -0.344 N -ATOM 933 HN THR B 59 11.970 -1.478 16.134 1.00 0.00 0.163 HD -ATOM 934 CA THR B 59 10.907 0.340 16.536 1.00 0.00 0.205 C -ATOM 935 C THR B 59 10.904 0.056 18.038 1.00 0.00 0.243 C -ATOM 936 O THR B 59 10.822 -1.101 18.472 1.00 0.00 -0.271 OA -ATOM 937 CB THR B 59 9.517 0.215 15.864 1.00 0.00 0.146 C -ATOM 938 CG2 THR B 59 8.529 -0.623 16.683 1.00 0.00 0.042 C -ATOM 939 OG1 THR B 59 8.984 1.522 15.648 1.00 0.00 -0.393 OA -ATOM 940 HG1 THR B 59 9.596 2.041 15.140 1.00 0.00 0.210 HD -ATOM 941 N HIS B 60 11.050 1.115 18.831 1.00 0.00 -0.346 N -ATOM 942 HN HIS B 60 11.239 2.032 18.426 1.00 0.00 0.163 HD -ATOM 943 CA HIS B 60 10.940 0.966 20.277 1.00 0.00 0.182 C -ATOM 944 C HIS B 60 10.016 2.002 20.865 1.00 0.00 0.241 C -ATOM 945 O HIS B 60 10.140 3.206 20.589 1.00 0.00 -0.271 OA -ATOM 946 CB HIS B 60 12.296 0.976 20.977 1.00 0.00 0.093 C -ATOM 947 CG HIS B 60 12.222 0.558 22.412 1.00 0.00 0.028 A -ATOM 948 CD2 HIS B 60 11.998 -0.652 22.976 1.00 0.00 0.114 A -ATOM 949 ND1 HIS B 60 12.367 1.447 23.457 1.00 0.00 -0.354 N -ATOM 950 HD1 HIS B 60 12.538 2.448 23.361 1.00 0.00 0.166 HD -ATOM 951 CE1 HIS B 60 12.250 0.797 24.603 1.00 0.00 0.180 A -ATOM 952 NE2 HIS B 60 12.028 -0.478 24.339 1.00 0.00 -0.360 N -ATOM 953 HE2 HIS B 60 11.900 -1.214 25.034 1.00 0.00 0.166 HD -ATOM 954 N ASN B 61 9.103 1.507 21.695 1.00 0.00 -0.346 N -ATOM 955 HN ASN B 61 9.227 0.554 22.038 1.00 0.00 0.163 HD -ATOM 956 CA ASN B 61 7.932 2.257 22.141 1.00 0.00 0.185 C -ATOM 957 C ASN B 61 6.966 2.489 20.958 1.00 0.00 0.241 C -ATOM 958 O ASN B 61 6.288 1.536 20.560 1.00 0.00 -0.271 OA -ATOM 959 CB ASN B 61 8.310 3.520 22.939 1.00 0.00 0.137 C -ATOM 960 CG ASN B 61 9.222 3.212 24.125 1.00 0.00 0.217 C -ATOM 961 ND2 ASN B 61 10.327 3.946 24.232 1.00 0.00 -0.370 N -ATOM 962 1HD2 ASN B 61 10.936 3.740 25.024 1.00 0.00 0.159 HD -ATOM 963 2HD2 ASN B 61 10.563 4.683 23.567 1.00 0.00 0.159 HD -ATOM 964 OD1 ASN B 61 8.936 2.319 24.931 1.00 0.00 -0.274 OA -ATOM 965 N GLY B 62 6.924 3.668 20.331 1.00 0.00 -0.351 N -ATOM 966 HN GLY B 62 6.146 3.819 19.689 1.00 0.00 0.163 HD -ATOM 967 CA GLY B 62 7.881 4.763 20.472 1.00 0.00 0.225 C -ATOM 968 C GLY B 62 8.135 5.294 19.076 1.00 0.00 0.236 C -ATOM 969 O GLY B 62 7.188 5.576 18.335 1.00 0.00 -0.272 OA -ATOM 970 N LYS B 63 9.401 5.431 18.698 1.00 0.00 -0.346 N -ATOM 971 HN LYS B 63 10.159 5.226 19.349 1.00 0.00 0.163 HD -ATOM 972 CA LYS B 63 9.694 5.878 17.342 1.00 0.00 0.176 C -ATOM 973 C LYS B 63 10.782 5.068 16.616 1.00 0.00 0.241 C -ATOM 974 O LYS B 63 11.277 4.054 17.115 1.00 0.00 -0.271 OA -ATOM 975 CB LYS B 63 9.919 7.404 17.265 1.00 0.00 0.035 C -ATOM 976 CG LYS B 63 8.605 8.200 17.093 1.00 0.00 0.004 C -ATOM 977 CD LYS B 63 8.749 9.480 16.251 1.00 0.00 0.027 C -ATOM 978 CE LYS B 63 8.746 10.745 17.108 1.00 0.00 0.229 C -ATOM 979 NZ LYS B 63 10.085 11.054 17.685 1.00 0.00 -0.079 N -ATOM 980 HZ1 LYS B 63 10.083 11.898 18.257 1.00 0.00 0.274 HD -ATOM 981 HZ2 LYS B 63 10.794 11.110 16.954 1.00 0.00 0.274 HD -ATOM 982 HZ3 LYS B 63 10.450 10.258 18.209 1.00 0.00 0.274 HD -ATOM 983 N ARG B 64 11.118 5.535 15.420 1.00 0.00 -0.346 N -ATOM 984 HN ARG B 64 10.731 6.432 15.125 1.00 0.00 0.163 HD -ATOM 985 CA ARG B 64 12.005 4.839 14.511 1.00 0.00 0.176 C -ATOM 986 C ARG B 64 13.460 4.806 14.990 1.00 0.00 0.241 C -ATOM 987 O ARG B 64 13.932 5.701 15.697 1.00 0.00 -0.271 OA -ATOM 988 CB ARG B 64 11.900 5.446 13.107 1.00 0.00 0.036 C -ATOM 989 CG ARG B 64 10.536 5.252 12.451 1.00 0.00 0.023 C -ATOM 990 CD ARG B 64 10.464 5.952 11.102 1.00 0.00 0.138 C -ATOM 991 NE ARG B 64 9.228 5.632 10.380 1.00 0.00 -0.227 N -ATOM 992 HE ARG B 64 9.173 4.723 9.921 1.00 0.00 0.177 HD -ATOM 993 CZ ARG B 64 8.169 6.439 10.277 1.00 0.00 0.665 C -ATOM 994 NH1 ARG B 64 8.169 7.641 10.850 1.00 0.00 -0.235 N -ATOM 995 1HH1 ARG B 64 8.991 7.945 11.372 1.00 0.00 0.174 HD -ATOM 996 2HH1 ARG B 64 7.360 8.257 10.771 1.00 0.00 0.174 HD -ATOM 997 NH2 ARG B 64 7.097 6.042 9.596 1.00 0.00 -0.235 N -ATOM 998 1HH2 ARG B 64 7.097 5.121 9.157 1.00 0.00 0.174 HD -ATOM 999 2HH2 ARG B 64 6.288 6.658 9.517 1.00 0.00 0.174 HD -ATOM 1000 N LEU B 65 14.134 3.725 14.622 1.00 0.00 -0.346 N -ATOM 1001 HN LEU B 65 13.616 2.969 14.174 1.00 0.00 0.163 HD -ATOM 1002 CA LEU B 65 15.556 3.548 14.814 1.00 0.00 0.177 C -ATOM 1003 C LEU B 65 16.014 3.012 13.473 1.00 0.00 0.241 C -ATOM 1004 O LEU B 65 15.494 2.008 12.979 1.00 0.00 -0.271 OA -ATOM 1005 CB LEU B 65 15.815 2.555 15.942 1.00 0.00 0.038 C -ATOM 1006 CG LEU B 65 17.213 2.348 16.535 1.00 0.00 -0.020 C -ATOM 1007 CD1 LEU B 65 18.040 3.638 16.612 1.00 0.00 0.009 C -ATOM 1008 CD2 LEU B 65 17.072 1.693 17.918 1.00 0.00 0.009 C -ATOM 1009 N GLU B 66 16.962 3.714 12.869 1.00 0.00 -0.346 N -ATOM 1010 HN GLU B 66 17.488 4.406 13.403 1.00 0.00 0.163 HD -ATOM 1011 CA GLU B 66 17.267 3.520 11.468 1.00 0.00 0.177 C -ATOM 1012 C GLU B 66 18.736 3.137 11.301 1.00 0.00 0.243 C -ATOM 1013 O GLU B 66 19.567 3.515 12.125 1.00 0.00 -0.271 OA -ATOM 1014 CB GLU B 66 16.916 4.796 10.698 1.00 0.00 0.045 C -ATOM 1015 CG GLU B 66 15.903 4.572 9.595 1.00 0.00 0.116 C -ATOM 1016 CD GLU B 66 15.153 5.830 9.220 1.00 0.00 0.172 C -ATOM 1017 OE1 GLU B 66 15.807 6.842 8.890 1.00 0.00 -0.648 OA -ATOM 1018 OE2 GLU B 66 13.901 5.811 9.245 1.00 0.00 -0.648 OA -ATOM 1019 N PRO B 67 19.064 2.370 10.249 1.00 0.00 -0.337 N -ATOM 1020 CA PRO B 67 20.450 1.903 10.141 1.00 0.00 0.179 C -ATOM 1021 C PRO B 67 21.421 3.021 9.791 1.00 0.00 0.241 C -ATOM 1022 O PRO B 67 21.087 3.911 9.027 1.00 0.00 -0.271 OA -ATOM 1023 CB PRO B 67 20.393 0.851 9.014 1.00 0.00 0.037 C -ATOM 1024 CG PRO B 67 19.193 1.226 8.200 1.00 0.00 0.022 C -ATOM 1025 CD PRO B 67 18.205 1.850 9.165 1.00 0.00 0.127 C -ATOM 1026 N ASN B 68 22.620 2.961 10.353 1.00 0.00 -0.346 N -ATOM 1027 HN ASN B 68 22.831 2.192 10.989 1.00 0.00 0.163 HD -ATOM 1028 CA ASN B 68 23.641 3.958 10.090 1.00 0.00 0.185 C -ATOM 1029 C ASN B 68 24.882 3.369 9.432 1.00 0.00 0.241 C -ATOM 1030 O ASN B 68 25.597 4.059 8.700 1.00 0.00 -0.271 OA -ATOM 1031 CB ASN B 68 24.028 4.688 11.380 1.00 0.00 0.137 C -ATOM 1032 CG ASN B 68 22.972 5.676 11.827 1.00 0.00 0.217 C -ATOM 1033 ND2 ASN B 68 21.794 5.177 12.185 1.00 0.00 -0.370 N -ATOM 1034 1HD2 ASN B 68 21.597 4.176 12.173 1.00 0.00 0.159 HD -ATOM 1035 2HD2 ASN B 68 21.082 5.843 12.486 1.00 0.00 0.159 HD -ATOM 1036 OD1 ASN B 68 23.209 6.882 11.842 1.00 0.00 -0.274 OA -ATOM 1037 N TRP B 69 25.152 2.105 9.711 1.00 0.00 -0.346 N -ATOM 1038 HN TRP B 69 24.559 1.601 10.370 1.00 0.00 0.163 HD -ATOM 1039 CA TRP B 69 26.278 1.420 9.096 1.00 0.00 0.181 C -ATOM 1040 C TRP B 69 25.937 -0.058 8.846 1.00 0.00 0.241 C -ATOM 1041 O TRP B 69 25.331 -0.701 9.678 1.00 0.00 -0.271 OA -ATOM 1042 CB TRP B 69 27.552 1.567 9.954 1.00 0.00 0.075 C -ATOM 1043 CG TRP B 69 28.723 0.791 9.406 1.00 0.00 -0.028 A -ATOM 1044 CD1 TRP B 69 29.652 1.232 8.503 1.00 0.00 0.096 A -ATOM 1045 CD2 TRP B 69 29.082 -0.565 9.718 1.00 0.00 -0.002 A -ATOM 1046 CE2 TRP B 69 30.242 -0.874 8.968 1.00 0.00 0.042 A -ATOM 1047 CE3 TRP B 69 28.542 -1.545 10.566 1.00 0.00 0.014 A -ATOM 1048 NE1 TRP B 69 30.564 0.237 8.231 1.00 0.00 -0.365 N -ATOM 1049 HE1 TRP B 69 31.351 0.314 7.586 1.00 0.00 0.165 HD -ATOM 1050 CZ2 TRP B 69 30.866 -2.124 9.032 1.00 0.00 0.030 A -ATOM 1051 CZ3 TRP B 69 29.163 -2.788 10.635 1.00 0.00 0.001 A -ATOM 1052 CH2 TRP B 69 30.316 -3.066 9.872 1.00 0.00 0.002 A -ATOM 1053 N ALA B 70 26.324 -0.593 7.699 1.00 0.00 -0.346 N -ATOM 1054 HN ALA B 70 26.806 -0.017 7.008 1.00 0.00 0.163 HD -ATOM 1055 CA ALA B 70 26.067 -1.998 7.416 1.00 0.00 0.172 C -ATOM 1056 C ALA B 70 27.124 -2.507 6.474 1.00 0.00 0.240 C -ATOM 1057 O ALA B 70 27.625 -1.750 5.649 1.00 0.00 -0.271 OA -ATOM 1058 CB ALA B 70 24.674 -2.191 6.806 1.00 0.00 0.042 C -ATOM 1059 N SER B 71 27.465 -3.785 6.613 1.00 0.00 -0.344 N -ATOM 1060 HN SER B 71 27.094 -4.306 7.408 1.00 0.00 0.163 HD -ATOM 1061 CA SER B 71 28.344 -4.470 5.680 1.00 0.00 0.200 C -ATOM 1062 C SER B 71 27.889 -5.895 5.423 1.00 0.00 0.243 C -ATOM 1063 O SER B 71 27.892 -6.727 6.327 1.00 0.00 -0.271 OA -ATOM 1064 CB SER B 71 29.778 -4.469 6.200 1.00 0.00 0.199 C -ATOM 1065 OG SER B 71 30.526 -5.459 5.529 1.00 0.00 -0.398 OA -ATOM 1066 HG SER B 71 31.419 -5.458 5.853 1.00 0.00 0.209 HD -ATOM 1067 N VAL B 72 27.520 -6.180 4.182 1.00 0.00 -0.346 N -ATOM 1068 HN VAL B 72 27.531 -5.442 3.478 1.00 0.00 0.163 HD -ATOM 1069 CA VAL B 72 27.094 -7.537 3.794 1.00 0.00 0.180 C -ATOM 1070 C VAL B 72 28.184 -8.612 3.988 1.00 0.00 0.241 C -ATOM 1071 O VAL B 72 27.908 -9.667 4.552 1.00 0.00 -0.271 OA -ATOM 1072 CB VAL B 72 26.506 -7.585 2.354 1.00 0.00 0.009 C -ATOM 1073 CG1 VAL B 72 26.036 -8.999 2.013 1.00 0.00 0.012 C -ATOM 1074 CG2 VAL B 72 25.323 -6.636 2.250 1.00 0.00 0.012 C -ATOM 1075 N LYS B 73 29.412 -8.337 3.551 1.00 0.00 -0.346 N -ATOM 1076 HN LYS B 73 29.593 -7.432 3.117 1.00 0.00 0.163 HD -ATOM 1077 CA LYS B 73 30.508 -9.298 3.677 1.00 0.00 0.176 C -ATOM 1078 C LYS B 73 30.737 -9.672 5.146 1.00 0.00 0.241 C -ATOM 1079 O LYS B 73 30.887 -10.852 5.488 1.00 0.00 -0.271 OA -ATOM 1080 CB LYS B 73 31.776 -8.723 3.044 1.00 0.00 0.035 C -ATOM 1081 CG LYS B 73 32.919 -9.710 2.851 1.00 0.00 0.004 C -ATOM 1082 CD LYS B 73 34.208 -8.972 2.493 1.00 0.00 0.027 C -ATOM 1083 CE LYS B 73 35.436 -9.837 2.763 1.00 0.00 0.229 C -ATOM 1084 NZ LYS B 73 35.701 -10.737 1.610 1.00 0.00 -0.079 N -ATOM 1085 HZ1 LYS B 73 36.522 -11.315 1.790 1.00 0.00 0.274 HD -ATOM 1086 HZ2 LYS B 73 35.787 -10.219 0.736 1.00 0.00 0.274 HD -ATOM 1087 HZ3 LYS B 73 34.885 -11.300 1.373 1.00 0.00 0.274 HD -ATOM 1088 N LYS B 74 30.733 -8.656 6.006 1.00 0.00 -0.346 N -ATOM 1089 HN LYS B 74 30.629 -7.713 5.632 1.00 0.00 0.163 HD -ATOM 1090 CA LYS B 74 30.868 -8.809 7.445 1.00 0.00 0.176 C -ATOM 1091 C LYS B 74 29.629 -9.450 8.039 1.00 0.00 0.241 C -ATOM 1092 O LYS B 74 29.710 -10.084 9.103 1.00 0.00 -0.271 OA -ATOM 1093 CB LYS B 74 31.011 -7.424 8.081 1.00 0.00 0.035 C -ATOM 1094 CG LYS B 74 32.398 -7.010 8.571 1.00 0.00 0.004 C -ATOM 1095 CD LYS B 74 33.514 -7.387 7.630 1.00 0.00 0.027 C -ATOM 1096 CE LYS B 74 34.824 -6.769 8.110 1.00 0.00 0.229 C -ATOM 1097 NZ LYS B 74 34.942 -5.335 7.639 1.00 0.00 -0.079 N -ATOM 1098 HZ1 LYS B 74 35.818 -4.922 7.960 1.00 0.00 0.274 HD -ATOM 1099 HZ2 LYS B 74 34.135 -4.777 7.919 1.00 0.00 0.274 HD -ATOM 1100 HZ3 LYS B 74 34.836 -5.259 6.627 1.00 0.00 0.274 HD -ATOM 1101 N ASP B 75 28.479 -9.238 7.385 1.00 0.00 -0.346 N -ATOM 1102 HN ASP B 75 28.516 -8.777 6.476 1.00 0.00 0.163 HD -ATOM 1103 CA ASP B 75 27.171 -9.636 7.913 1.00 0.00 0.186 C -ATOM 1104 C ASP B 75 26.912 -8.959 9.241 1.00 0.00 0.241 C -ATOM 1105 O ASP B 75 26.552 -9.616 10.222 1.00 0.00 -0.271 OA -ATOM 1106 CB ASP B 75 27.045 -11.159 8.071 1.00 0.00 0.147 C -ATOM 1107 CG ASP B 75 25.595 -11.615 8.218 1.00 0.00 0.175 C -ATOM 1108 OD1 ASP B 75 24.665 -10.821 7.902 1.00 0.00 -0.648 OA -ATOM 1109 OD2 ASP B 75 25.379 -12.775 8.654 1.00 0.00 -0.648 OA -ATOM 1110 N LEU B 76 27.112 -7.645 9.263 1.00 0.00 -0.346 N -ATOM 1111 HN LEU B 76 27.424 -7.188 8.406 1.00 0.00 0.163 HD -ATOM 1112 CA LEU B 76 26.908 -6.824 10.450 1.00 0.00 0.177 C -ATOM 1113 C LEU B 76 26.164 -5.532 10.089 1.00 0.00 0.241 C -ATOM 1114 O LEU B 76 26.273 -5.034 8.963 1.00 0.00 -0.271 OA -ATOM 1115 CB LEU B 76 28.247 -6.498 11.121 1.00 0.00 0.038 C -ATOM 1116 CG LEU B 76 29.133 -7.659 11.620 1.00 0.00 -0.020 C -ATOM 1117 CD1 LEU B 76 30.523 -7.171 12.035 1.00 0.00 0.009 C -ATOM 1118 CD2 LEU B 76 28.465 -8.365 12.779 1.00 0.00 0.009 C -ATOM 1119 N ILE B 77 25.390 -5.015 11.044 1.00 0.00 -0.346 N -ATOM 1120 HN ILE B 77 25.282 -5.522 11.922 1.00 0.00 0.163 HD -ATOM 1121 CA ILE B 77 24.691 -3.742 10.869 1.00 0.00 0.180 C -ATOM 1122 C ILE B 77 24.585 -2.999 12.216 1.00 0.00 0.241 C -ATOM 1123 O ILE B 77 24.549 -3.625 13.282 1.00 0.00 -0.271 OA -ATOM 1124 CB ILE B 77 23.298 -3.974 10.212 1.00 0.00 0.013 C -ATOM 1125 CG1 ILE B 77 22.609 -2.644 9.861 1.00 0.00 0.002 C -ATOM 1126 CG2 ILE B 77 22.440 -4.902 11.068 1.00 0.00 0.012 C -ATOM 1127 CD1 ILE B 77 21.362 -2.809 8.997 1.00 0.00 0.005 C -ATOM 1128 N SER B 78 24.580 -1.669 12.179 1.00 0.00 -0.344 N -ATOM 1129 HN SER B 78 24.687 -1.186 11.287 1.00 0.00 0.163 HD -ATOM 1130 CA SER B 78 24.422 -0.897 13.410 1.00 0.00 0.200 C -ATOM 1131 C SER B 78 23.385 0.200 13.256 1.00 0.00 0.243 C -ATOM 1132 O SER B 78 23.327 0.886 12.231 1.00 0.00 -0.271 OA -ATOM 1133 CB SER B 78 25.771 -0.361 13.909 1.00 0.00 0.199 C -ATOM 1134 OG SER B 78 26.304 0.618 13.036 1.00 0.00 -0.398 OA -ATOM 1135 HG SER B 78 27.139 0.950 13.345 1.00 0.00 0.209 HD -ATOM 1136 N TYR B 79 22.556 0.351 14.278 1.00 0.00 -0.346 N -ATOM 1137 HN TYR B 79 22.671 -0.238 15.103 1.00 0.00 0.163 HD -ATOM 1138 CA TYR B 79 21.480 1.341 14.253 1.00 0.00 0.180 C -ATOM 1139 C TYR B 79 21.782 2.469 15.226 1.00 0.00 0.241 C -ATOM 1140 O TYR B 79 22.123 2.215 16.381 1.00 0.00 -0.271 OA -ATOM 1141 CB TYR B 79 20.150 0.692 14.627 1.00 0.00 0.073 C -ATOM 1142 CG TYR B 79 19.564 -0.230 13.590 1.00 0.00 -0.056 A -ATOM 1143 CD1 TYR B 79 20.089 -1.511 13.370 1.00 0.00 0.010 A -ATOM 1144 CD2 TYR B 79 18.460 0.159 12.853 1.00 0.00 0.010 A -ATOM 1145 CE1 TYR B 79 19.535 -2.364 12.414 1.00 0.00 0.037 A -ATOM 1146 CE2 TYR B 79 17.905 -0.667 11.899 1.00 0.00 0.037 A -ATOM 1147 CZ TYR B 79 18.432 -1.924 11.685 1.00 0.00 0.065 A -ATOM 1148 OH TYR B 79 17.845 -2.732 10.741 1.00 0.00 -0.361 OA -ATOM 1149 HH TYR B 79 17.093 -2.432 10.244 1.00 0.00 0.217 HD -ATOM 1150 N GLY B 80 21.684 3.711 14.749 1.00 0.00 -0.351 N -ATOM 1151 HN GLY B 80 21.503 3.842 13.754 1.00 0.00 0.163 HD -ATOM 1152 CA GLY B 80 21.827 4.901 15.606 1.00 0.00 0.225 C -ATOM 1153 C GLY B 80 23.207 5.537 15.641 1.00 0.00 0.235 C -ATOM 1154 O GLY B 80 23.397 6.613 16.214 1.00 0.00 -0.272 OA -ATOM 1155 N GLY B 81 24.175 4.869 15.033 1.00 0.00 -0.351 N -ATOM 1156 HN GLY B 81 23.951 3.984 14.577 1.00 0.00 0.163 HD -ATOM 1157 CA GLY B 81 25.548 5.353 14.992 1.00 0.00 0.225 C -ATOM 1158 C GLY B 81 26.407 4.307 14.322 1.00 0.00 0.235 C -ATOM 1159 O GLY B 81 25.896 3.278 13.854 1.00 0.00 -0.272 OA -ATOM 1160 N GLY B 82 27.707 4.571 14.266 1.00 0.00 -0.351 N -ATOM 1161 HN GLY B 82 28.046 5.471 14.605 1.00 0.00 0.163 HD -ATOM 1162 CA GLY B 82 28.658 3.611 13.735 1.00 0.00 0.225 C -ATOM 1163 C GLY B 82 28.946 2.535 14.772 1.00 0.00 0.236 C -ATOM 1164 O GLY B 82 28.526 2.641 15.923 1.00 0.00 -0.272 OA -ATOM 1165 N TRP B 83 29.673 1.508 14.355 1.00 0.00 -0.346 N -ATOM 1166 HN TRP B 83 30.017 1.519 13.395 1.00 0.00 0.163 HD -ATOM 1167 CA TRP B 83 30.007 0.365 15.194 1.00 0.00 0.181 C -ATOM 1168 C TRP B 83 30.802 0.770 16.436 1.00 0.00 0.241 C -ATOM 1169 O TRP B 83 31.790 1.495 16.329 1.00 0.00 -0.271 OA -ATOM 1170 CB TRP B 83 30.815 -0.628 14.363 1.00 0.00 0.075 C -ATOM 1171 CG TRP B 83 30.827 -2.004 14.900 1.00 0.00 -0.028 A -ATOM 1172 CD1 TRP B 83 31.841 -2.606 15.586 1.00 0.00 0.096 A -ATOM 1173 CD2 TRP B 83 29.781 -2.974 14.789 1.00 0.00 -0.002 A -ATOM 1174 CE2 TRP B 83 30.230 -4.145 15.436 1.00 0.00 0.042 A -ATOM 1175 CE3 TRP B 83 28.507 -2.966 14.210 1.00 0.00 0.014 A -ATOM 1176 NE1 TRP B 83 31.492 -3.895 15.907 1.00 0.00 -0.365 N -ATOM 1177 HE1 TRP B 83 32.078 -4.559 16.414 1.00 0.00 0.165 HD -ATOM 1178 CZ2 TRP B 83 29.446 -5.301 15.525 1.00 0.00 0.030 A -ATOM 1179 CZ3 TRP B 83 27.730 -4.112 14.298 1.00 0.00 0.001 A -ATOM 1180 CH2 TRP B 83 28.206 -5.266 14.952 1.00 0.00 0.002 A -ATOM 1181 N ARG B 84 30.367 0.294 17.603 1.00 0.00 -0.346 N -ATOM 1182 HN ARG B 84 29.580 -0.355 17.603 1.00 0.00 0.163 HD -ATOM 1183 CA ARG B 84 30.975 0.665 18.894 1.00 0.00 0.176 C -ATOM 1184 C ARG B 84 31.600 -0.500 19.663 1.00 0.00 0.241 C -ATOM 1185 O ARG B 84 32.173 -0.298 20.734 1.00 0.00 -0.271 OA -ATOM 1186 CB ARG B 84 29.956 1.373 19.796 1.00 0.00 0.036 C -ATOM 1187 CG ARG B 84 29.341 2.632 19.193 1.00 0.00 0.023 C -ATOM 1188 CD ARG B 84 30.228 3.868 19.313 1.00 0.00 0.138 C -ATOM 1189 NE ARG B 84 29.931 4.777 18.206 1.00 0.00 -0.227 N -ATOM 1190 HE ARG B 84 30.281 4.517 17.284 1.00 0.00 0.177 HD -ATOM 1191 CZ ARG B 84 29.242 5.916 18.297 1.00 0.00 0.665 C -ATOM 1192 NH1 ARG B 84 28.772 6.350 19.468 1.00 0.00 -0.235 N -ATOM 1193 1HH1 ARG B 84 28.935 5.803 20.313 1.00 0.00 0.174 HD -ATOM 1194 2HH1 ARG B 84 28.245 7.221 19.538 1.00 0.00 0.174 HD -ATOM 1195 NH2 ARG B 84 29.029 6.629 17.195 1.00 0.00 -0.235 N -ATOM 1196 1HH2 ARG B 84 29.388 6.297 16.300 1.00 0.00 0.174 HD -ATOM 1197 2HH2 ARG B 84 28.502 7.500 17.265 1.00 0.00 0.174 HD -ATOM 1198 N LEU B 85 31.478 -1.711 19.130 1.00 0.00 -0.346 N -ATOM 1199 HN LEU B 85 30.958 -1.815 18.258 1.00 0.00 0.163 HD -ATOM 1200 CA LEU B 85 32.063 -2.902 19.749 1.00 0.00 0.177 C -ATOM 1201 C LEU B 85 33.481 -3.121 19.216 1.00 0.00 0.241 C -ATOM 1202 O LEU B 85 33.670 -3.720 18.158 1.00 0.00 -0.271 OA -ATOM 1203 CB LEU B 85 31.189 -4.130 19.474 1.00 0.00 0.038 C -ATOM 1204 CG LEU B 85 29.678 -4.032 19.727 1.00 0.00 -0.020 C -ATOM 1205 CD1 LEU B 85 28.949 -5.254 19.184 1.00 0.00 0.009 C -ATOM 1206 CD2 LEU B 85 29.347 -3.839 21.198 1.00 0.00 0.009 C -ATOM 1207 N SER B 86 34.473 -2.638 19.963 1.00 0.00 -0.344 N -ATOM 1208 HN SER B 86 34.254 -2.282 20.894 1.00 0.00 0.163 HD -ATOM 1209 CA SER B 86 35.867 -2.595 19.506 1.00 0.00 0.200 C -ATOM 1210 C SER B 86 36.764 -3.756 19.964 1.00 0.00 0.243 C -ATOM 1211 O SER B 86 37.886 -3.898 19.464 1.00 0.00 -0.271 OA -ATOM 1212 CB SER B 86 36.505 -1.290 19.972 1.00 0.00 0.199 C -ATOM 1213 OG SER B 86 36.587 -1.269 21.388 1.00 0.00 -0.398 OA -ATOM 1214 HG SER B 86 36.984 -0.456 21.678 1.00 0.00 0.209 HD -ATOM 1215 N ALA B 87 36.295 -4.557 20.922 1.00 0.00 -0.346 N -ATOM 1216 HN ALA B 87 35.356 -4.400 21.287 1.00 0.00 0.163 HD -ATOM 1217 CA ALA B 87 37.096 -5.655 21.461 1.00 0.00 0.172 C -ATOM 1218 C ALA B 87 37.352 -6.734 20.412 1.00 0.00 0.240 C -ATOM 1219 O ALA B 87 36.479 -7.050 19.603 1.00 0.00 -0.271 OA -ATOM 1220 CB ALA B 87 36.439 -6.249 22.689 1.00 0.00 0.042 C -ATOM 1221 N GLN B 88 38.563 -7.280 20.437 1.00 0.00 -0.346 N -ATOM 1222 HN GLN B 88 39.202 -7.005 21.183 1.00 0.00 0.163 HD -ATOM 1223 CA GLN B 88 39.025 -8.251 19.454 1.00 0.00 0.177 C -ATOM 1224 C GLN B 88 39.303 -9.559 20.183 1.00 0.00 0.241 C -ATOM 1225 O GLN B 88 39.922 -9.546 21.243 1.00 0.00 -0.271 OA -ATOM 1226 CB GLN B 88 40.328 -7.743 18.830 1.00 0.00 0.044 C -ATOM 1227 CG GLN B 88 40.378 -7.777 17.316 1.00 0.00 0.105 C -ATOM 1228 CD GLN B 88 39.191 -7.055 16.666 1.00 0.00 0.215 C -ATOM 1229 NE2 GLN B 88 38.683 -7.631 15.582 1.00 0.00 -0.370 N -ATOM 1230 1HE2 GLN B 88 39.061 -8.493 15.189 1.00 0.00 0.159 HD -ATOM 1231 2HE2 GLN B 88 37.894 -7.151 15.150 1.00 0.00 0.159 HD -ATOM 1232 OE1 GLN B 88 38.730 -6.003 17.145 1.00 0.00 -0.274 OA -ATOM 1233 N TRP B 89 38.856 -10.682 19.623 1.00 0.00 -0.346 N -ATOM 1234 HN TRP B 89 38.286 -10.629 18.779 1.00 0.00 0.163 HD -ATOM 1235 CA TRP B 89 39.168 -11.985 20.197 1.00 0.00 0.181 C -ATOM 1236 C TRP B 89 40.640 -12.351 20.023 1.00 0.00 0.241 C -ATOM 1237 O TRP B 89 41.193 -12.173 18.941 1.00 0.00 -0.271 OA -ATOM 1238 CB TRP B 89 38.309 -13.066 19.567 1.00 0.00 0.075 C -ATOM 1239 CG TRP B 89 38.689 -14.436 20.030 1.00 0.00 -0.028 A -ATOM 1240 CD1 TRP B 89 38.490 -14.961 21.267 1.00 0.00 0.096 A -ATOM 1241 CD2 TRP B 89 39.342 -15.451 19.263 1.00 0.00 -0.002 A -ATOM 1242 CE2 TRP B 89 39.500 -16.569 20.105 1.00 0.00 0.042 A -ATOM 1243 CE3 TRP B 89 39.813 -15.522 17.945 1.00 0.00 0.014 A -ATOM 1244 NE1 TRP B 89 38.976 -16.240 21.326 1.00 0.00 -0.365 N -ATOM 1245 HE1 TRP B 89 38.952 -16.847 22.145 1.00 0.00 0.165 HD -ATOM 1246 CZ2 TRP B 89 40.112 -17.746 19.677 1.00 0.00 0.030 A -ATOM 1247 CZ3 TRP B 89 40.421 -16.693 17.519 1.00 0.00 0.001 A -ATOM 1248 CH2 TRP B 89 40.561 -17.791 18.382 1.00 0.00 0.002 A -ATOM 1249 N GLN B 90 41.264 -12.860 21.087 1.00 0.00 -0.346 N -ATOM 1250 HN GLN B 90 40.765 -12.924 21.974 1.00 0.00 0.163 HD -ATOM 1251 CA GLN B 90 42.654 -13.330 21.009 1.00 0.00 0.177 C -ATOM 1252 C GLN B 90 42.701 -14.836 20.800 1.00 0.00 0.241 C -ATOM 1253 O GLN B 90 41.894 -15.578 21.370 1.00 0.00 -0.271 OA -ATOM 1254 CB GLN B 90 43.463 -12.973 22.260 1.00 0.00 0.044 C -ATOM 1255 CG GLN B 90 43.183 -11.613 22.860 1.00 0.00 0.105 C -ATOM 1256 CD GLN B 90 43.510 -10.470 21.918 1.00 0.00 0.215 C -ATOM 1257 NE2 GLN B 90 42.605 -9.501 21.842 1.00 0.00 -0.370 N -ATOM 1258 1HE2 GLN B 90 42.825 -8.732 21.209 1.00 0.00 0.159 HD -ATOM 1259 2HE2 GLN B 90 41.739 -9.516 22.381 1.00 0.00 0.159 HD -ATOM 1260 OE1 GLN B 90 44.561 -10.452 21.264 1.00 0.00 -0.274 OA -ATOM 1261 N LYS B 91 43.650 -15.275 19.978 1.00 0.00 -0.346 N -ATOM 1262 HN LYS B 91 44.253 -14.592 19.519 1.00 0.00 0.163 HD -ATOM 1263 CA LYS B 91 43.865 -16.688 19.706 1.00 0.00 0.176 C -ATOM 1264 C LYS B 91 44.156 -17.379 21.040 1.00 0.00 0.240 C -ATOM 1265 O LYS B 91 44.919 -16.868 21.855 1.00 0.00 -0.271 OA -ATOM 1266 CB LYS B 91 45.016 -16.849 18.696 1.00 0.00 0.035 C -ATOM 1267 CG LYS B 91 45.203 -18.252 18.084 1.00 0.00 0.004 C -ATOM 1268 CD LYS B 91 45.570 -18.143 16.598 1.00 0.00 0.027 C -ATOM 1269 CE LYS B 91 46.355 -19.357 16.090 1.00 0.00 0.229 C -ATOM 1270 NZ LYS B 91 47.819 -19.252 16.382 1.00 0.00 -0.079 N -ATOM 1271 HZ1 LYS B 91 48.342 -20.060 16.044 1.00 0.00 0.274 HD -ATOM 1272 HZ2 LYS B 91 47.985 -19.096 17.376 1.00 0.00 0.274 HD -ATOM 1273 HZ3 LYS B 91 48.206 -18.383 16.014 1.00 0.00 0.274 HD -ATOM 1274 N GLY B 92 43.488 -18.502 21.283 1.00 0.00 -0.351 N -ATOM 1275 HN GLY B 92 42.835 -18.850 20.581 1.00 0.00 0.163 HD -ATOM 1276 CA GLY B 92 43.658 -19.254 22.522 1.00 0.00 0.225 C -ATOM 1277 C GLY B 92 42.929 -18.798 23.781 1.00 0.00 0.236 C -ATOM 1278 O GLY B 92 43.089 -19.426 24.826 1.00 0.00 -0.272 OA -ATOM 1279 N GLU B 93 42.150 -17.718 23.720 1.00 0.00 -0.346 N -ATOM 1280 HN GLU B 93 42.097 -17.174 22.859 1.00 0.00 0.163 HD -ATOM 1281 CA GLU B 93 41.365 -17.311 24.899 1.00 0.00 0.177 C -ATOM 1282 C GLU B 93 39.960 -17.833 24.735 1.00 0.00 0.241 C -ATOM 1283 O GLU B 93 39.415 -17.819 23.632 1.00 0.00 -0.271 OA -ATOM 1284 CB GLU B 93 41.282 -15.791 25.100 1.00 0.00 0.045 C -ATOM 1285 CG GLU B 93 42.332 -14.943 24.416 1.00 0.00 0.116 C -ATOM 1286 CD GLU B 93 43.602 -14.790 25.211 1.00 0.00 0.172 C -ATOM 1287 OE1 GLU B 93 44.416 -15.745 25.194 1.00 0.00 -0.648 OA -ATOM 1288 OE2 GLU B 93 43.793 -13.713 25.834 1.00 0.00 -0.648 OA -ATOM 1289 N GLU B 94 39.363 -18.272 25.832 1.00 0.00 -0.346 N -ATOM 1290 HN GLU B 94 39.847 -18.221 26.729 1.00 0.00 0.163 HD -ATOM 1291 CA GLU B 94 38.026 -18.825 25.765 1.00 0.00 0.177 C -ATOM 1292 C GLU B 94 37.021 -17.694 25.850 1.00 0.00 0.241 C -ATOM 1293 O GLU B 94 37.311 -16.656 26.435 1.00 0.00 -0.271 OA -ATOM 1294 CB GLU B 94 37.802 -19.866 26.867 1.00 0.00 0.045 C -ATOM 1295 CG GLU B 94 37.794 -19.318 28.281 1.00 0.00 0.116 C -ATOM 1296 CD GLU B 94 39.152 -19.338 28.965 1.00 0.00 0.172 C -ATOM 1297 OE1 GLU B 94 40.201 -19.305 28.284 1.00 0.00 -0.648 OA -ATOM 1298 OE2 GLU B 94 39.165 -19.391 30.211 1.00 0.00 -0.648 OA -ATOM 1299 N VAL B 95 35.843 -17.907 25.273 1.00 0.00 -0.346 N -ATOM 1300 HN VAL B 95 35.653 -18.827 24.876 1.00 0.00 0.163 HD -ATOM 1301 CA VAL B 95 34.812 -16.884 25.183 1.00 0.00 0.180 C -ATOM 1302 C VAL B 95 33.505 -17.423 25.726 1.00 0.00 0.241 C -ATOM 1303 O VAL B 95 33.383 -18.614 25.980 1.00 0.00 -0.271 OA -ATOM 1304 CB VAL B 95 34.562 -16.465 23.707 1.00 0.00 0.009 C -ATOM 1305 CG1 VAL B 95 35.813 -15.843 23.099 1.00 0.00 0.012 C -ATOM 1306 CG2 VAL B 95 34.093 -17.660 22.870 1.00 0.00 0.012 C -ATOM 1307 N GLN B 96 32.522 -16.557 25.900 1.00 0.00 -0.346 N -ATOM 1308 HN GLN B 96 32.710 -15.557 25.833 1.00 0.00 0.163 HD -ATOM 1309 CA GLN B 96 31.184 -17.019 26.184 1.00 0.00 0.177 C -ATOM 1310 C GLN B 96 30.249 -16.482 25.119 1.00 0.00 0.241 C -ATOM 1311 O GLN B 96 30.429 -15.367 24.613 1.00 0.00 -0.271 OA -ATOM 1312 CB GLN B 96 30.732 -16.595 27.580 1.00 0.00 0.044 C -ATOM 1313 CG GLN B 96 31.443 -17.346 28.726 1.00 0.00 0.105 C -ATOM 1314 CD GLN B 96 30.854 -17.071 30.119 1.00 0.00 0.215 C -ATOM 1315 NE2 GLN B 96 31.307 -17.836 31.112 1.00 0.00 -0.370 N -ATOM 1316 1HE2 GLN B 96 30.916 -17.654 32.036 1.00 0.00 0.159 HD -ATOM 1317 2HE2 GLN B 96 32.001 -18.569 30.962 1.00 0.00 0.159 HD -ATOM 1318 OE1 GLN B 96 30.019 -16.189 30.300 1.00 0.00 -0.274 OA -ATOM 1319 N VAL B 97 29.268 -17.299 24.762 1.00 0.00 -0.346 N -ATOM 1320 HN VAL B 97 29.291 -18.266 25.087 1.00 0.00 0.163 HD -ATOM 1321 CA VAL B 97 28.164 -16.870 23.928 1.00 0.00 0.180 C -ATOM 1322 C VAL B 97 26.958 -16.677 24.831 1.00 0.00 0.241 C -ATOM 1323 O VAL B 97 26.585 -17.590 25.571 1.00 0.00 -0.271 OA -ATOM 1324 CB VAL B 97 27.822 -17.914 22.850 1.00 0.00 0.009 C -ATOM 1325 CG1 VAL B 97 26.739 -17.376 21.897 1.00 0.00 0.012 C -ATOM 1326 CG2 VAL B 97 29.067 -18.288 22.072 1.00 0.00 0.012 C -ATOM 1327 N ILE B 98 26.363 -15.489 24.790 1.00 0.00 -0.346 N -ATOM 1328 HN ILE B 98 26.785 -14.737 24.246 1.00 0.00 0.163 HD -ATOM 1329 CA ILE B 98 25.124 -15.242 25.504 1.00 0.00 0.180 C -ATOM 1330 C ILE B 98 24.005 -15.596 24.539 1.00 0.00 0.241 C -ATOM 1331 O ILE B 98 23.536 -14.756 23.760 1.00 0.00 -0.271 OA -ATOM 1332 CB ILE B 98 24.999 -13.776 26.026 1.00 0.00 0.013 C -ATOM 1333 CG1 ILE B 98 26.230 -13.379 26.845 1.00 0.00 0.002 C -ATOM 1334 CG2 ILE B 98 23.718 -13.608 26.863 1.00 0.00 0.012 C -ATOM 1335 CD1 ILE B 98 26.269 -11.911 27.276 1.00 0.00 0.005 C -ATOM 1336 N ALA B 99 23.584 -16.852 24.585 1.00 0.00 -0.346 N -ATOM 1337 HN ALA B 99 23.914 -17.468 25.328 1.00 0.00 0.163 HD -ATOM 1338 CA ALA B 99 22.663 -17.358 23.593 1.00 0.00 0.172 C -ATOM 1339 C ALA B 99 21.240 -17.038 23.989 1.00 0.00 0.240 C -ATOM 1340 O ALA B 99 20.765 -17.454 25.048 1.00 0.00 -0.271 OA -ATOM 1341 CB ALA B 99 22.843 -18.854 23.419 1.00 0.00 0.042 C -ATOM 1342 N VAL B 100 20.557 -16.301 23.130 1.00 0.00 -0.346 N -ATOM 1343 HN VAL B 100 21.011 -15.966 22.280 1.00 0.00 0.163 HD -ATOM 1344 CA VAL B 100 19.165 -15.963 23.383 1.00 0.00 0.180 C -ATOM 1345 C VAL B 100 18.333 -16.636 22.313 1.00 0.00 0.241 C -ATOM 1346 O VAL B 100 18.109 -16.071 21.238 1.00 0.00 -0.271 OA -ATOM 1347 CB VAL B 100 18.941 -14.422 23.397 1.00 0.00 0.009 C -ATOM 1348 CG1 VAL B 100 17.572 -14.080 23.972 1.00 0.00 0.012 C -ATOM 1349 CG2 VAL B 100 20.044 -13.720 24.204 1.00 0.00 0.012 C -ATOM 1350 N GLU B 101 17.903 -17.860 22.597 1.00 0.00 -0.346 N -ATOM 1351 HN GLU B 101 18.130 -18.274 23.501 1.00 0.00 0.163 HD -ATOM 1352 CA GLU B 101 17.113 -18.621 21.640 1.00 0.00 0.177 C -ATOM 1353 C GLU B 101 15.631 -18.253 21.788 1.00 0.00 0.243 C -ATOM 1354 O GLU B 101 15.222 -17.824 22.858 1.00 0.00 -0.271 OA -ATOM 1355 CB GLU B 101 17.306 -20.121 21.858 1.00 0.00 0.045 C -ATOM 1356 CG GLU B 101 18.735 -20.610 21.837 1.00 0.00 0.116 C -ATOM 1357 CD GLU B 101 18.831 -22.136 21.681 1.00 0.00 0.172 C -ATOM 1358 OE1 GLU B 101 18.757 -22.646 20.535 1.00 0.00 -0.648 OA -ATOM 1359 OE2 GLU B 101 19.004 -22.826 22.716 1.00 0.00 -0.648 OA -ATOM 1360 N PRO B 102 14.834 -18.385 20.708 1.00 0.00 -0.337 N -ATOM 1361 CA PRO B 102 13.393 -18.176 20.802 1.00 0.00 0.179 C -ATOM 1362 C PRO B 102 12.709 -19.021 21.882 1.00 0.00 0.241 C -ATOM 1363 O PRO B 102 12.881 -20.256 21.933 1.00 0.00 -0.271 OA -ATOM 1364 CB PRO B 102 12.901 -18.568 19.402 1.00 0.00 0.037 C -ATOM 1365 CG PRO B 102 14.011 -18.147 18.529 1.00 0.00 0.022 C -ATOM 1366 CD PRO B 102 15.261 -18.510 19.299 1.00 0.00 0.127 C -ATOM 1367 N GLY B 103 11.950 -18.346 22.747 1.00 0.00 -0.351 N -ATOM 1368 HN GLY B 103 11.886 -17.331 22.663 1.00 0.00 0.163 HD -ATOM 1369 CA GLY B 103 11.211 -19.014 23.806 1.00 0.00 0.225 C -ATOM 1370 C GLY B 103 12.057 -19.580 24.933 1.00 0.00 0.236 C -ATOM 1371 O GLY B 103 11.545 -20.298 25.781 1.00 0.00 -0.272 OA -ATOM 1372 N LYS B 104 13.348 -19.257 24.955 1.00 0.00 -0.346 N -ATOM 1373 HN LYS B 104 13.722 -18.649 24.226 1.00 0.00 0.163 HD -ATOM 1374 CA LYS B 104 14.248 -19.756 26.006 1.00 0.00 0.176 C -ATOM 1375 C LYS B 104 14.878 -18.613 26.803 1.00 0.00 0.241 C -ATOM 1376 O LYS B 104 15.172 -17.535 26.263 1.00 0.00 -0.271 OA -ATOM 1377 CB LYS B 104 15.377 -20.624 25.418 1.00 0.00 0.035 C -ATOM 1378 CG LYS B 104 14.946 -21.881 24.637 1.00 0.00 0.004 C -ATOM 1379 CD LYS B 104 14.728 -23.074 25.557 1.00 0.00 0.027 C -ATOM 1380 CE LYS B 104 15.152 -24.383 24.888 1.00 0.00 0.229 C -ATOM 1381 NZ LYS B 104 16.647 -24.484 24.703 1.00 0.00 -0.079 N -ATOM 1382 HZ1 LYS B 104 16.930 -25.357 24.257 1.00 0.00 0.274 HD -ATOM 1383 HZ2 LYS B 104 17.135 -24.350 25.588 1.00 0.00 0.274 HD -ATOM 1384 HZ3 LYS B 104 17.008 -23.678 24.192 1.00 0.00 0.274 HD -ATOM 1385 N ASN B 105 15.099 -18.862 28.088 1.00 0.00 -0.346 N -ATOM 1386 HN ASN B 105 14.712 -19.706 28.510 1.00 0.00 0.163 HD -ATOM 1387 CA ASN B 105 15.882 -17.951 28.900 1.00 0.00 0.185 C -ATOM 1388 C ASN B 105 17.285 -17.820 28.290 1.00 0.00 0.243 C -ATOM 1389 O ASN B 105 17.787 -18.777 27.706 1.00 0.00 -0.271 OA -ATOM 1390 CB ASN B 105 15.940 -18.444 30.354 1.00 0.00 0.137 C -ATOM 1391 CG ASN B 105 14.594 -18.315 31.071 1.00 0.00 0.217 C -ATOM 1392 ND2 ASN B 105 14.208 -19.360 31.796 1.00 0.00 -0.370 N -ATOM 1393 1HD2 ASN B 105 14.764 -20.212 31.871 1.00 0.00 0.159 HD -ATOM 1394 2HD2 ASN B 105 13.311 -19.274 32.274 1.00 0.00 0.159 HD -ATOM 1395 OD1 ASN B 105 13.919 -17.282 30.980 1.00 0.00 -0.274 OA -ATOM 1396 N PRO B 106 17.896 -16.628 28.383 1.00 0.00 -0.337 N -ATOM 1397 CA PRO B 106 19.273 -16.464 27.933 1.00 0.00 0.179 C -ATOM 1398 C PRO B 106 20.178 -17.378 28.743 1.00 0.00 0.241 C -ATOM 1399 O PRO B 106 19.898 -17.622 29.913 1.00 0.00 -0.271 OA -ATOM 1400 CB PRO B 106 19.587 -15.002 28.272 1.00 0.00 0.037 C -ATOM 1401 CG PRO B 106 18.277 -14.344 28.441 1.00 0.00 0.022 C -ATOM 1402 CD PRO B 106 17.357 -15.392 28.978 1.00 0.00 0.127 C -ATOM 1403 N LYS B 107 21.234 -17.899 28.124 1.00 0.00 -0.346 N -ATOM 1404 HN LYS B 107 21.386 -17.690 27.137 1.00 0.00 0.163 HD -ATOM 1405 CA LYS B 107 22.177 -18.760 28.820 1.00 0.00 0.176 C -ATOM 1406 C LYS B 107 23.567 -18.613 28.233 1.00 0.00 0.241 C -ATOM 1407 O LYS B 107 23.734 -18.692 27.022 1.00 0.00 -0.271 OA -ATOM 1408 CB LYS B 107 21.714 -20.216 28.718 1.00 0.00 0.035 C -ATOM 1409 CG LYS B 107 22.351 -21.139 29.734 1.00 0.00 0.004 C -ATOM 1410 CD LYS B 107 21.872 -22.564 29.543 1.00 0.00 0.027 C -ATOM 1411 CE LYS B 107 22.695 -23.532 30.379 1.00 0.00 0.229 C -ATOM 1412 NZ LYS B 107 22.654 -24.900 29.794 1.00 0.00 -0.079 N -ATOM 1413 HZ1 LYS B 107 23.206 -25.549 30.355 1.00 0.00 0.274 HD -ATOM 1414 HZ2 LYS B 107 22.946 -24.902 28.817 1.00 0.00 0.274 HD -ATOM 1415 HZ3 LYS B 107 21.697 -25.229 29.669 1.00 0.00 0.274 HD -ATOM 1416 N ASN B 108 24.565 -18.397 29.083 1.00 0.00 -0.346 N -ATOM 1417 HN ASN B 108 24.355 -18.307 30.077 1.00 0.00 0.163 HD -ATOM 1418 CA ASN B 108 25.959 -18.283 28.640 1.00 0.00 0.185 C -ATOM 1419 C ASN B 108 26.580 -19.651 28.417 1.00 0.00 0.241 C -ATOM 1420 O ASN B 108 26.425 -20.555 29.232 1.00 0.00 -0.271 OA -ATOM 1421 CB ASN B 108 26.814 -17.529 29.669 1.00 0.00 0.137 C -ATOM 1422 CG ASN B 108 26.484 -16.052 29.756 1.00 0.00 0.217 C -ATOM 1423 ND2 ASN B 108 27.510 -15.231 29.885 1.00 0.00 -0.370 N -ATOM 1424 1HD2 ASN B 108 27.288 -14.237 29.944 1.00 0.00 0.159 HD -ATOM 1425 2HD2 ASN B 108 28.476 -15.559 29.897 1.00 0.00 0.159 HD -ATOM 1426 OD1 ASN B 108 25.320 -15.657 29.742 1.00 0.00 -0.274 OA -ATOM 1427 N PHE B 109 27.300 -19.801 27.325 1.00 0.00 -0.346 N -ATOM 1428 HN PHE B 109 27.394 -19.023 26.672 1.00 0.00 0.163 HD -ATOM 1429 CA PHE B 109 27.957 -21.054 27.043 1.00 0.00 0.180 C -ATOM 1430 C PHE B 109 29.419 -20.775 26.819 1.00 0.00 0.241 C -ATOM 1431 O PHE B 109 29.783 -19.982 25.956 1.00 0.00 -0.271 OA -ATOM 1432 CB PHE B 109 27.336 -21.722 25.822 1.00 0.00 0.073 C -ATOM 1433 CG PHE B 109 25.945 -22.243 26.060 1.00 0.00 -0.056 A -ATOM 1434 CD1 PHE B 109 25.742 -23.504 26.624 1.00 0.00 0.007 A -ATOM 1435 CD2 PHE B 109 24.840 -21.478 25.729 1.00 0.00 0.007 A -ATOM 1436 CE1 PHE B 109 24.440 -23.994 26.839 1.00 0.00 0.001 A -ATOM 1437 CE2 PHE B 109 23.539 -21.951 25.946 1.00 0.00 0.001 A -ATOM 1438 CZ PHE B 109 23.342 -23.209 26.496 1.00 0.00 0.000 A -ATOM 1439 N GLN B 110 30.265 -21.398 27.620 1.00 0.00 -0.346 N -ATOM 1440 HN GLN B 110 29.915 -22.047 28.325 1.00 0.00 0.163 HD -ATOM 1441 CA GLN B 110 31.691 -21.160 27.497 1.00 0.00 0.177 C -ATOM 1442 C GLN B 110 32.245 -22.107 26.451 1.00 0.00 0.241 C -ATOM 1443 O GLN B 110 31.839 -23.270 26.384 1.00 0.00 -0.271 OA -ATOM 1444 CB GLN B 110 32.391 -21.363 28.839 1.00 0.00 0.044 C -ATOM 1445 CG GLN B 110 33.801 -20.841 28.861 1.00 0.00 0.105 C -ATOM 1446 CD GLN B 110 34.334 -20.679 30.264 1.00 0.00 0.215 C -ATOM 1447 NE2 GLN B 110 35.440 -21.359 30.557 1.00 0.00 -0.370 N -ATOM 1448 1HE2 GLN B 110 35.800 -21.250 31.505 1.00 0.00 0.159 HD -ATOM 1449 2HE2 GLN B 110 35.905 -21.970 29.885 1.00 0.00 0.159 HD -ATOM 1450 OE1 GLN B 110 33.773 -19.941 31.075 1.00 0.00 -0.274 OA -ATOM 1451 N THR B 111 33.161 -21.606 25.631 1.00 0.00 -0.344 N -ATOM 1452 HN THR B 111 33.431 -20.627 25.724 1.00 0.00 0.163 HD -ATOM 1453 CA THR B 111 33.787 -22.418 24.606 1.00 0.00 0.205 C -ATOM 1454 C THR B 111 35.172 -21.901 24.266 1.00 0.00 0.243 C -ATOM 1455 O THR B 111 35.469 -20.706 24.434 1.00 0.00 -0.271 OA -ATOM 1456 CB THR B 111 32.890 -22.523 23.329 1.00 0.00 0.146 C -ATOM 1457 CG2 THR B 111 32.951 -21.280 22.479 1.00 0.00 0.042 C -ATOM 1458 OG1 THR B 111 33.291 -23.657 22.558 1.00 0.00 -0.393 OA -ATOM 1459 HG1 THR B 111 32.746 -23.721 21.782 1.00 0.00 0.210 HD -ATOM 1460 N MET B 112 36.029 -22.808 23.820 1.00 0.00 -0.346 N -ATOM 1461 HN MET B 112 35.761 -23.792 23.823 1.00 0.00 0.163 HD -ATOM 1462 CA MET B 112 37.344 -22.431 23.326 1.00 0.00 0.177 C -ATOM 1463 C MET B 112 37.212 -22.506 21.832 1.00 0.00 0.243 C -ATOM 1464 O MET B 112 37.136 -23.604 21.284 1.00 0.00 -0.271 OA -ATOM 1465 CB MET B 112 38.435 -23.382 23.807 1.00 0.00 0.045 C -ATOM 1466 CG MET B 112 39.847 -23.070 23.243 1.00 0.00 0.076 C -ATOM 1467 SD MET B 112 40.508 -21.448 23.752 1.00 0.00 -0.173 SA -ATOM 1468 CE MET B 112 40.804 -21.788 25.496 1.00 0.00 0.089 C -ATOM 1469 N PRO B 113 37.155 -21.339 21.162 1.00 0.00 -0.337 N -ATOM 1470 CA PRO B 113 37.009 -21.369 19.715 1.00 0.00 0.179 C -ATOM 1471 C PRO B 113 38.218 -21.988 19.030 1.00 0.00 0.241 C -ATOM 1472 O PRO B 113 39.334 -21.943 19.569 1.00 0.00 -0.271 OA -ATOM 1473 CB PRO B 113 36.901 -19.885 19.335 1.00 0.00 0.037 C -ATOM 1474 CG PRO B 113 36.672 -19.142 20.626 1.00 0.00 0.022 C -ATOM 1475 CD PRO B 113 37.333 -19.970 21.675 1.00 0.00 0.127 C -ATOM 1476 N GLY B 114 37.986 -22.575 17.856 1.00 0.00 -0.351 N -ATOM 1477 HN GLY B 114 37.024 -22.795 17.597 1.00 0.00 0.163 HD -ATOM 1478 CA GLY B 114 39.064 -22.914 16.926 1.00 0.00 0.225 C -ATOM 1479 C GLY B 114 39.368 -21.703 16.063 1.00 0.00 0.236 C -ATOM 1480 O GLY B 114 39.004 -20.578 16.415 1.00 0.00 -0.272 OA -ATOM 1481 N THR B 115 40.033 -21.908 14.933 1.00 0.00 -0.344 N -ATOM 1482 HN THR B 115 40.347 -22.848 14.691 1.00 0.00 0.163 HD -ATOM 1483 CA THR B 115 40.316 -20.794 14.038 1.00 0.00 0.205 C -ATOM 1484 C THR B 115 39.952 -21.091 12.592 1.00 0.00 0.243 C -ATOM 1485 O THR B 115 40.132 -22.214 12.101 1.00 0.00 -0.271 OA -ATOM 1486 CB THR B 115 41.789 -20.334 14.104 1.00 0.00 0.146 C -ATOM 1487 CG2 THR B 115 42.089 -19.608 15.401 1.00 0.00 0.042 C -ATOM 1488 OG1 THR B 115 42.643 -21.473 14.005 1.00 0.00 -0.393 OA -ATOM 1489 HG1 THR B 115 43.549 -21.190 14.046 1.00 0.00 0.210 HD -ATOM 1490 N PHE B 116 39.415 -20.065 11.935 1.00 0.00 -0.346 N -ATOM 1491 HN PHE B 116 39.182 -19.223 12.462 1.00 0.00 0.163 HD -ATOM 1492 CA PHE B 116 39.143 -20.080 10.510 1.00 0.00 0.180 C -ATOM 1493 C PHE B 116 40.303 -19.347 9.855 1.00 0.00 0.241 C -ATOM 1494 O PHE B 116 40.616 -18.212 10.225 1.00 0.00 -0.271 OA -ATOM 1495 CB PHE B 116 37.845 -19.318 10.190 1.00 0.00 0.073 C -ATOM 1496 CG PHE B 116 36.566 -20.106 10.406 1.00 0.00 -0.056 A -ATOM 1497 CD1 PHE B 116 36.430 -21.408 9.940 1.00 0.00 0.007 A -ATOM 1498 CD2 PHE B 116 35.476 -19.509 11.021 1.00 0.00 0.007 A -ATOM 1499 CE1 PHE B 116 35.246 -22.113 10.119 1.00 0.00 0.001 A -ATOM 1500 CE2 PHE B 116 34.279 -20.205 11.198 1.00 0.00 0.001 A -ATOM 1501 CZ PHE B 116 34.164 -21.508 10.746 1.00 0.00 0.000 A -ATOM 1502 N GLN B 117 40.948 -20.000 8.898 1.00 0.00 -0.346 N -ATOM 1503 HN GLN B 117 40.658 -20.949 8.662 1.00 0.00 0.163 HD -ATOM 1504 CA GLN B 117 42.060 -19.399 8.174 1.00 0.00 0.177 C -ATOM 1505 C GLN B 117 41.551 -18.877 6.833 1.00 0.00 0.241 C -ATOM 1506 O GLN B 117 40.974 -19.628 6.040 1.00 0.00 -0.271 OA -ATOM 1507 CB GLN B 117 43.194 -20.414 7.954 1.00 0.00 0.044 C -ATOM 1508 CG GLN B 117 43.693 -21.131 9.225 1.00 0.00 0.105 C -ATOM 1509 CD GLN B 117 44.736 -22.221 8.935 1.00 0.00 0.215 C -ATOM 1510 NE2 GLN B 117 44.719 -23.292 9.737 1.00 0.00 -0.370 N -ATOM 1511 1HE2 GLN B 117 45.412 -24.016 9.544 1.00 0.00 0.159 HD -ATOM 1512 2HE2 GLN B 117 44.054 -23.393 10.504 1.00 0.00 0.159 HD -ATOM 1513 OE1 GLN B 117 45.545 -22.098 8.002 1.00 0.00 -0.274 OA -ATOM 1514 N THR B 118 41.746 -17.581 6.600 1.00 0.00 -0.344 N -ATOM 1515 HN THR B 118 42.103 -16.992 7.352 1.00 0.00 0.163 HD -ATOM 1516 CA THR B 118 41.463 -16.976 5.297 1.00 0.00 0.205 C -ATOM 1517 C THR B 118 42.775 -16.562 4.641 1.00 0.00 0.243 C -ATOM 1518 O THR B 118 43.857 -16.808 5.184 1.00 0.00 -0.271 OA -ATOM 1519 CB THR B 118 40.513 -15.743 5.396 1.00 0.00 0.146 C -ATOM 1520 CG2 THR B 118 39.289 -16.044 6.263 1.00 0.00 0.042 C -ATOM 1521 OG1 THR B 118 41.212 -14.628 5.958 1.00 0.00 -0.393 OA -ATOM 1522 HG1 THR B 118 40.633 -13.877 6.018 1.00 0.00 0.210 HD -ATOM 1523 N THR B 119 42.671 -15.953 3.462 1.00 0.00 -0.344 N -ATOM 1524 HN THR B 119 41.764 -15.936 2.997 1.00 0.00 0.163 HD -ATOM 1525 CA THR B 119 43.809 -15.307 2.809 1.00 0.00 0.205 C -ATOM 1526 C THR B 119 44.194 -14.041 3.587 1.00 0.00 0.243 C -ATOM 1527 O THR B 119 45.377 -13.767 3.781 1.00 0.00 -0.271 OA -ATOM 1528 CB THR B 119 43.499 -14.973 1.333 1.00 0.00 0.146 C -ATOM 1529 CG2 THR B 119 43.491 -16.257 0.487 1.00 0.00 0.042 C -ATOM 1530 OG1 THR B 119 42.214 -14.339 1.240 1.00 0.00 -0.393 OA -ATOM 1531 HG1 THR B 119 42.219 -13.546 1.763 1.00 0.00 0.210 HD -ATOM 1532 N THR B 120 43.180 -13.296 4.040 1.00 0.00 -0.344 N -ATOM 1533 HN THR B 120 42.234 -13.544 3.749 1.00 0.00 0.163 HD -ATOM 1534 CA THR B 120 43.349 -12.139 4.934 1.00 0.00 0.205 C -ATOM 1535 C THR B 120 44.091 -12.528 6.225 1.00 0.00 0.243 C -ATOM 1536 O THR B 120 45.273 -12.234 6.372 1.00 0.00 -0.271 OA -ATOM 1537 CB THR B 120 41.974 -11.501 5.321 1.00 0.00 0.146 C -ATOM 1538 CG2 THR B 120 42.162 -10.114 5.943 1.00 0.00 0.042 C -ATOM 1539 OG1 THR B 120 41.126 -11.407 4.169 1.00 0.00 -0.393 OA -ATOM 1540 HG1 THR B 120 40.291 -11.020 4.404 1.00 0.00 0.210 HD -ATOM 1541 N GLY B 121 43.393 -13.185 7.152 1.00 0.00 -0.350 N -ATOM 1542 HN GLY B 121 42.442 -13.481 6.931 1.00 0.00 0.163 HD -ATOM 1543 CA GLY B 121 43.941 -13.499 8.480 1.00 0.00 0.225 C -ATOM 1544 C GLY B 121 43.142 -14.571 9.201 1.00 0.00 0.236 C -ATOM 1545 O GLY B 121 42.702 -15.548 8.589 1.00 0.00 -0.272 OA -ATOM 1546 N GLU B 122 42.945 -14.398 10.503 1.00 0.00 -0.346 N -ATOM 1547 HN GLU B 122 43.270 -13.544 10.957 1.00 0.00 0.163 HD -ATOM 1548 CA GLU B 122 42.264 -15.427 11.290 1.00 0.00 0.177 C -ATOM 1549 C GLU B 122 41.011 -14.921 11.989 1.00 0.00 0.241 C -ATOM 1550 O GLU B 122 40.993 -13.817 12.519 1.00 0.00 -0.271 OA -ATOM 1551 CB GLU B 122 43.218 -16.088 12.294 1.00 0.00 0.045 C -ATOM 1552 CG GLU B 122 44.535 -16.548 11.678 1.00 0.00 0.116 C -ATOM 1553 CD GLU B 122 44.941 -17.951 12.097 1.00 0.00 0.172 C -ATOM 1554 OE1 GLU B 122 45.130 -18.193 13.314 1.00 0.00 -0.648 OA -ATOM 1555 OE2 GLU B 122 45.089 -18.812 11.192 1.00 0.00 -0.648 OA -ATOM 1556 N ILE B 123 39.970 -15.749 11.966 1.00 0.00 -0.346 N -ATOM 1557 HN ILE B 123 40.072 -16.628 11.458 1.00 0.00 0.163 HD -ATOM 1558 CA ILE B 123 38.692 -15.484 12.619 1.00 0.00 0.180 C -ATOM 1559 C ILE B 123 38.423 -16.671 13.559 1.00 0.00 0.241 C -ATOM 1560 O ILE B 123 38.618 -17.822 13.162 1.00 0.00 -0.271 OA -ATOM 1561 CB ILE B 123 37.536 -15.387 11.564 1.00 0.00 0.013 C -ATOM 1562 CG1 ILE B 123 37.778 -14.236 10.574 1.00 0.00 0.002 C -ATOM 1563 CG2 ILE B 123 36.190 -15.237 12.219 1.00 0.00 0.012 C -ATOM 1564 CD1 ILE B 123 36.775 -14.170 9.415 1.00 0.00 0.005 C -ATOM 1565 N GLY B 124 37.984 -16.402 14.790 1.00 0.00 -0.351 N -ATOM 1566 HN GLY B 124 37.924 -15.431 15.097 1.00 0.00 0.163 HD -ATOM 1567 CA GLY B 124 37.588 -17.466 15.707 1.00 0.00 0.225 C -ATOM 1568 C GLY B 124 36.451 -18.309 15.141 1.00 0.00 0.236 C -ATOM 1569 O GLY B 124 35.630 -17.811 14.370 1.00 0.00 -0.272 OA -ATOM 1570 N ALA B 125 36.413 -19.591 15.505 1.00 0.00 -0.347 N -ATOM 1571 HN ALA B 125 37.135 -19.953 16.128 1.00 0.00 0.163 HD -ATOM 1572 CA ALA B 125 35.363 -20.491 15.033 1.00 0.00 0.172 C -ATOM 1573 C ALA B 125 34.661 -21.140 16.219 1.00 0.00 0.240 C -ATOM 1574 O ALA B 125 35.294 -21.787 17.033 1.00 0.00 -0.271 OA -ATOM 1575 CB ALA B 125 35.942 -21.541 14.106 1.00 0.00 0.042 C -ATOM 1576 N ILE B 126 33.351 -20.949 16.311 1.00 0.00 -0.346 N -ATOM 1577 HN ILE B 126 32.874 -20.446 15.562 1.00 0.00 0.163 HD -ATOM 1578 CA ILE B 126 32.571 -21.429 17.438 1.00 0.00 0.180 C -ATOM 1579 C ILE B 126 31.667 -22.564 16.996 1.00 0.00 0.241 C -ATOM 1580 O ILE B 126 30.704 -22.359 16.239 1.00 0.00 -0.271 OA -ATOM 1581 CB ILE B 126 31.734 -20.289 18.069 1.00 0.00 0.013 C -ATOM 1582 CG1 ILE B 126 32.644 -19.326 18.831 1.00 0.00 0.002 C -ATOM 1583 CG2 ILE B 126 30.688 -20.846 19.021 1.00 0.00 0.012 C -ATOM 1584 CD1 ILE B 126 31.906 -18.251 19.566 1.00 0.00 0.005 C -ATOM 1585 N ALA B 127 31.978 -23.762 17.489 1.00 0.00 -0.346 N -ATOM 1586 HN ALA B 127 32.736 -23.835 18.167 1.00 0.00 0.163 HD -ATOM 1587 CA ALA B 127 31.273 -24.965 17.092 1.00 0.00 0.172 C -ATOM 1588 C ALA B 127 30.119 -25.235 18.040 1.00 0.00 0.240 C -ATOM 1589 O ALA B 127 30.127 -26.220 18.771 1.00 0.00 -0.271 OA -ATOM 1590 CB ALA B 127 32.227 -26.137 17.047 1.00 0.00 0.042 C -ATOM 1591 N LEU B 128 29.142 -24.332 18.029 1.00 0.00 -0.346 N -ATOM 1592 HN LEU B 128 29.252 -23.514 17.430 1.00 0.00 0.163 HD -ATOM 1593 CA LEU B 128 27.927 -24.442 18.820 1.00 0.00 0.177 C -ATOM 1594 C LEU B 128 26.773 -24.184 17.896 1.00 0.00 0.241 C -ATOM 1595 O LEU B 128 26.855 -23.322 17.020 1.00 0.00 -0.271 OA -ATOM 1596 CB LEU B 128 27.889 -23.396 19.933 1.00 0.00 0.038 C -ATOM 1597 CG LEU B 128 28.971 -23.388 21.024 1.00 0.00 -0.020 C -ATOM 1598 CD1 LEU B 128 28.710 -22.276 22.049 1.00 0.00 0.009 C -ATOM 1599 CD2 LEU B 128 29.017 -24.712 21.700 1.00 0.00 0.009 C -ATOM 1600 N ASP B 129 25.680 -24.902 18.126 1.00 0.00 -0.346 N -ATOM 1601 HN ASP B 129 25.623 -25.450 18.985 1.00 0.00 0.163 HD -ATOM 1602 CA ASP B 129 24.575 -24.935 17.208 1.00 0.00 0.186 C -ATOM 1603 C ASP B 129 23.258 -24.533 17.891 1.00 0.00 0.241 C -ATOM 1604 O ASP B 129 22.579 -25.357 18.503 1.00 0.00 -0.271 OA -ATOM 1605 CB ASP B 129 24.488 -26.350 16.604 1.00 0.00 0.147 C -ATOM 1606 CG ASP B 129 23.390 -26.494 15.558 1.00 0.00 0.175 C -ATOM 1607 OD1 ASP B 129 22.705 -25.513 15.223 1.00 0.00 -0.648 OA -ATOM 1608 OD2 ASP B 129 23.211 -27.605 15.049 1.00 0.00 -0.648 OA -ATOM 1609 N PHE B 130 22.887 -23.265 17.754 1.00 0.00 -0.346 N -ATOM 1610 HN PHE B 130 23.473 -22.628 17.215 1.00 0.00 0.163 HD -ATOM 1611 CA PHE B 130 21.661 -22.767 18.358 1.00 0.00 0.180 C -ATOM 1612 C PHE B 130 20.545 -22.691 17.325 1.00 0.00 0.241 C -ATOM 1613 O PHE B 130 20.827 -22.742 16.135 1.00 0.00 -0.271 OA -ATOM 1614 CB PHE B 130 21.925 -21.432 19.051 1.00 0.00 0.073 C -ATOM 1615 CG PHE B 130 22.949 -21.527 20.137 1.00 0.00 -0.056 A -ATOM 1616 CD1 PHE B 130 22.701 -22.292 21.281 1.00 0.00 0.007 A -ATOM 1617 CD2 PHE B 130 24.172 -20.882 20.017 1.00 0.00 0.007 A -ATOM 1618 CE1 PHE B 130 23.662 -22.399 22.300 1.00 0.00 0.001 A -ATOM 1619 CE2 PHE B 130 25.147 -20.986 21.026 1.00 0.00 0.001 A -ATOM 1620 CZ PHE B 130 24.894 -21.746 22.168 1.00 0.00 0.000 A -ATOM 1621 N LYS B 131 19.292 -22.605 17.774 1.00 0.00 -0.346 N -ATOM 1622 HN LYS B 131 19.130 -22.498 18.775 1.00 0.00 0.163 HD -ATOM 1623 CA LYS B 131 18.140 -22.660 16.867 1.00 0.00 0.176 C -ATOM 1624 C LYS B 131 18.097 -21.442 15.927 1.00 0.00 0.243 C -ATOM 1625 O LYS B 131 18.692 -20.407 16.215 1.00 0.00 -0.271 OA -ATOM 1626 CB LYS B 131 16.832 -22.707 17.663 1.00 0.00 0.035 C -ATOM 1627 CG LYS B 131 16.556 -24.002 18.442 1.00 0.00 0.004 C -ATOM 1628 CD LYS B 131 16.239 -25.190 17.531 1.00 0.00 0.027 C -ATOM 1629 CE LYS B 131 15.903 -26.438 18.351 1.00 0.00 0.229 C -ATOM 1630 NZ LYS B 131 14.473 -26.463 18.861 1.00 0.00 -0.079 N -ATOM 1631 HZ1 LYS B 131 14.249 -27.295 19.407 1.00 0.00 0.274 HD -ATOM 1632 HZ2 LYS B 131 13.814 -26.349 18.091 1.00 0.00 0.274 HD -ATOM 1633 HZ3 LYS B 131 14.264 -25.617 19.391 1.00 0.00 0.274 HD -ATOM 1634 N PRO B 132 17.383 -21.557 14.788 1.00 0.00 -0.337 N -ATOM 1635 CA PRO B 132 17.139 -20.318 14.067 1.00 0.00 0.179 C -ATOM 1636 C PRO B 132 16.529 -19.259 14.989 1.00 0.00 0.241 C -ATOM 1637 O PRO B 132 15.771 -19.585 15.917 1.00 0.00 -0.271 OA -ATOM 1638 CB PRO B 132 16.146 -20.738 13.006 1.00 0.00 0.037 C -ATOM 1639 CG PRO B 132 16.493 -22.190 12.740 1.00 0.00 0.022 C -ATOM 1640 CD PRO B 132 16.923 -22.747 14.045 1.00 0.00 0.127 C -ATOM 1641 N GLY B 133 16.870 -17.999 14.746 1.00 0.00 -0.351 N -ATOM 1642 HN GLY B 133 17.506 -17.797 13.974 1.00 0.00 0.163 HD -ATOM 1643 CA GLY B 133 16.361 -16.896 15.551 1.00 0.00 0.225 C -ATOM 1644 C GLY B 133 17.384 -16.377 16.544 1.00 0.00 0.236 C -ATOM 1645 O GLY B 133 17.177 -15.343 17.203 1.00 0.00 -0.272 OA -ATOM 1646 N THR B 134 18.507 -17.069 16.655 1.00 0.00 -0.344 N -ATOM 1647 HN THR B 134 18.701 -17.851 16.029 1.00 0.00 0.163 HD -ATOM 1648 CA THR B 134 19.460 -16.690 17.691 1.00 0.00 0.205 C -ATOM 1649 C THR B 134 20.718 -16.049 17.130 1.00 0.00 0.243 C -ATOM 1650 O THR B 134 21.658 -15.745 17.874 1.00 0.00 -0.271 OA -ATOM 1651 CB THR B 134 19.628 -17.821 18.822 1.00 0.00 0.146 C -ATOM 1652 CG2 THR B 134 19.035 -19.105 18.412 1.00 0.00 0.042 C -ATOM 1653 OG1 THR B 134 20.999 -18.053 19.152 1.00 0.00 -0.393 OA -ATOM 1654 HG1 THR B 134 21.098 -18.721 19.820 1.00 0.00 0.210 HD -ATOM 1655 N SER B 135 20.701 -15.762 15.823 1.00 0.00 -0.344 N -ATOM 1656 HN SER B 135 19.921 -16.089 15.252 1.00 0.00 0.163 HD -ATOM 1657 CA SER B 135 21.780 -14.985 15.187 1.00 0.00 0.200 C -ATOM 1658 C SER B 135 21.833 -13.550 15.750 1.00 0.00 0.242 C -ATOM 1659 O SER B 135 20.805 -12.911 15.996 1.00 0.00 -0.271 OA -ATOM 1660 CB SER B 135 21.633 -14.966 13.662 1.00 0.00 0.199 C -ATOM 1661 OG SER B 135 21.850 -16.260 13.098 1.00 0.00 -0.398 OA -ATOM 1662 HG SER B 135 21.759 -16.248 12.152 1.00 0.00 0.209 HD -ATOM 1663 N GLY B 136 23.043 -13.059 15.976 1.00 0.00 -0.350 N -ATOM 1664 HN GLY B 136 23.868 -13.590 15.697 1.00 0.00 0.163 HD -ATOM 1665 CA GLY B 136 23.194 -11.786 16.610 1.00 0.00 0.225 C -ATOM 1666 C GLY B 136 23.532 -11.916 18.083 1.00 0.00 0.236 C -ATOM 1667 O GLY B 136 23.908 -10.925 18.708 1.00 0.00 -0.272 OA -ATOM 1668 N SER B 137 23.387 -13.105 18.660 1.00 0.00 -0.344 N -ATOM 1669 HN SER B 137 22.983 -13.882 18.137 1.00 0.00 0.163 HD -ATOM 1670 CA SER B 137 23.808 -13.295 20.046 1.00 0.00 0.200 C -ATOM 1671 C SER B 137 25.277 -12.920 20.149 1.00 0.00 0.245 C -ATOM 1672 O SER B 137 26.051 -13.270 19.266 1.00 0.00 -0.271 OA -ATOM 1673 CB SER B 137 23.619 -14.744 20.501 1.00 0.00 0.199 C -ATOM 1674 OG SER B 137 22.238 -15.068 20.601 1.00 0.00 -0.398 OA -ATOM 1675 HG SER B 137 22.121 -15.967 20.883 1.00 0.00 0.209 HD -ATOM 1676 N PRO B 138 25.657 -12.194 21.213 1.00 0.00 -0.337 N -ATOM 1677 CA PRO B 138 27.015 -11.710 21.352 1.00 0.00 0.179 C -ATOM 1678 C PRO B 138 27.961 -12.756 21.898 1.00 0.00 0.241 C -ATOM 1679 O PRO B 138 27.562 -13.668 22.655 1.00 0.00 -0.271 OA -ATOM 1680 CB PRO B 138 26.868 -10.596 22.386 1.00 0.00 0.037 C -ATOM 1681 CG PRO B 138 25.794 -11.074 23.254 1.00 0.00 0.022 C -ATOM 1682 CD PRO B 138 24.804 -11.706 22.310 1.00 0.00 0.127 C -ATOM 1683 N ILE B 139 29.223 -12.591 21.530 1.00 0.00 -0.346 N -ATOM 1684 HN ILE B 139 29.452 -11.822 20.900 1.00 0.00 0.163 HD -ATOM 1685 CA ILE B 139 30.284 -13.451 21.981 1.00 0.00 0.180 C -ATOM 1686 C ILE B 139 31.157 -12.529 22.807 1.00 0.00 0.241 C -ATOM 1687 O ILE B 139 31.603 -11.487 22.305 1.00 0.00 -0.271 OA -ATOM 1688 CB ILE B 139 31.050 -14.022 20.765 1.00 0.00 0.013 C -ATOM 1689 CG1 ILE B 139 30.105 -14.871 19.905 1.00 0.00 0.002 C -ATOM 1690 CG2 ILE B 139 32.284 -14.815 21.216 1.00 0.00 0.012 C -ATOM 1691 CD1 ILE B 139 30.586 -15.112 18.487 1.00 0.00 0.005 C -ATOM 1692 N ILE B 140 31.368 -12.866 24.078 1.00 0.00 -0.346 N -ATOM 1693 HN ILE B 140 31.027 -13.760 24.431 1.00 0.00 0.163 HD -ATOM 1694 CA ILE B 140 32.091 -11.953 24.973 1.00 0.00 0.180 C -ATOM 1695 C ILE B 140 33.389 -12.528 25.502 1.00 0.00 0.241 C -ATOM 1696 O ILE B 140 33.565 -13.736 25.531 1.00 0.00 -0.271 OA -ATOM 1697 CB ILE B 140 31.232 -11.490 26.164 1.00 0.00 0.013 C -ATOM 1698 CG1 ILE B 140 30.944 -12.662 27.097 1.00 0.00 0.002 C -ATOM 1699 CG2 ILE B 140 29.924 -10.837 25.681 1.00 0.00 0.012 C -ATOM 1700 CD1 ILE B 140 30.634 -12.224 28.501 1.00 0.00 0.005 C -ATOM 1701 N ASN B 141 34.298 -11.648 25.912 1.00 0.00 -0.346 N -ATOM 1702 HN ASN B 141 34.123 -10.653 25.772 1.00 0.00 0.163 HD -ATOM 1703 CA ASN B 141 35.535 -12.064 26.555 1.00 0.00 0.185 C -ATOM 1704 C ASN B 141 35.418 -11.961 28.072 1.00 0.00 0.241 C -ATOM 1705 O ASN B 141 34.361 -11.570 28.596 1.00 0.00 -0.271 OA -ATOM 1706 CB ASN B 141 36.743 -11.273 26.038 1.00 0.00 0.137 C -ATOM 1707 CG ASN B 141 36.676 -9.780 26.361 1.00 0.00 0.217 C -ATOM 1708 ND2 ASN B 141 37.499 -9.005 25.669 1.00 0.00 -0.370 N -ATOM 1709 1HD2 ASN B 141 37.454 -8.009 25.884 1.00 0.00 0.159 HD -ATOM 1710 2HD2 ASN B 141 38.134 -9.377 24.962 1.00 0.00 0.159 HD -ATOM 1711 OD1 ASN B 141 35.911 -9.332 27.213 1.00 0.00 -0.274 OA -ATOM 1712 N ARG B 142 36.509 -12.308 28.755 1.00 0.00 -0.346 N -ATOM 1713 HN ARG B 142 37.346 -12.564 28.230 1.00 0.00 0.163 HD -ATOM 1714 CA ARG B 142 36.571 -12.342 30.212 1.00 0.00 0.176 C -ATOM 1715 C ARG B 142 36.207 -10.986 30.837 1.00 0.00 0.241 C -ATOM 1716 O ARG B 142 35.651 -10.937 31.941 1.00 0.00 -0.271 OA -ATOM 1717 CB ARG B 142 37.978 -12.764 30.647 1.00 0.00 0.036 C -ATOM 1718 CG ARG B 142 38.026 -13.673 31.838 1.00 0.00 0.023 C -ATOM 1719 CD ARG B 142 38.269 -15.137 31.474 1.00 0.00 0.138 C -ATOM 1720 NE ARG B 142 37.875 -15.970 32.612 1.00 0.00 -0.227 N -ATOM 1721 HE ARG B 142 37.609 -15.488 33.471 1.00 0.00 0.177 HD -ATOM 1722 CZ ARG B 142 37.833 -17.297 32.626 1.00 0.00 0.665 C -ATOM 1723 NH1 ARG B 142 38.188 -18.001 31.565 1.00 0.00 -0.235 N -ATOM 1724 1HH1 ARG B 142 38.501 -17.519 30.722 1.00 0.00 0.174 HD -ATOM 1725 2HH1 ARG B 142 38.156 -19.020 31.576 1.00 0.00 0.174 HD -ATOM 1726 NH2 ARG B 142 37.428 -17.921 33.717 1.00 0.00 -0.235 N -ATOM 1727 1HH2 ARG B 142 37.154 -17.378 34.536 1.00 0.00 0.174 HD -ATOM 1728 2HH2 ARG B 142 37.396 -18.940 33.728 1.00 0.00 0.174 HD -ATOM 1729 N GLU B 143 36.518 -9.892 30.135 1.00 0.00 -0.346 N -ATOM 1730 HN GLU B 143 36.974 -9.996 29.229 1.00 0.00 0.163 HD -ATOM 1731 CA GLU B 143 36.220 -8.547 30.634 1.00 0.00 0.177 C -ATOM 1732 C GLU B 143 34.762 -8.152 30.431 1.00 0.00 0.240 C -ATOM 1733 O GLU B 143 34.375 -7.047 30.782 1.00 0.00 -0.271 OA -ATOM 1734 CB GLU B 143 37.126 -7.495 29.990 1.00 0.00 0.045 C -ATOM 1735 CG GLU B 143 38.591 -7.562 30.417 1.00 0.00 0.116 C -ATOM 1736 CD GLU B 143 39.406 -8.541 29.570 1.00 0.00 0.172 C -ATOM 1737 OE1 GLU B 143 39.312 -9.770 29.810 1.00 0.00 -0.648 OA -ATOM 1738 OE2 GLU B 143 40.130 -8.075 28.655 1.00 0.00 -0.648 OA -ATOM 1739 N GLY B 144 33.957 -9.045 29.861 1.00 0.00 -0.351 N -ATOM 1740 HN GLY B 144 34.339 -9.948 29.579 1.00 0.00 0.163 HD -ATOM 1741 CA GLY B 144 32.546 -8.769 29.628 1.00 0.00 0.225 C -ATOM 1742 C GLY B 144 32.329 -7.902 28.401 1.00 0.00 0.236 C -ATOM 1743 O GLY B 144 31.281 -7.263 28.258 1.00 0.00 -0.272 OA -ATOM 1744 N LYS B 145 33.322 -7.887 27.514 1.00 0.00 -0.346 N -ATOM 1745 HN LYS B 145 34.140 -8.473 27.681 1.00 0.00 0.163 HD -ATOM 1746 CA LYS B 145 33.281 -7.063 26.312 1.00 0.00 0.176 C -ATOM 1747 C LYS B 145 32.981 -7.969 25.134 1.00 0.00 0.241 C -ATOM 1748 O LYS B 145 33.491 -9.102 25.069 1.00 0.00 -0.271 OA -ATOM 1749 CB LYS B 145 34.629 -6.367 26.089 1.00 0.00 0.035 C -ATOM 1750 CG LYS B 145 35.130 -5.494 27.242 1.00 0.00 0.004 C -ATOM 1751 CD LYS B 145 34.917 -4.013 26.963 1.00 0.00 0.027 C -ATOM 1752 CE LYS B 145 35.891 -3.481 25.878 1.00 0.00 0.229 C -ATOM 1753 NZ LYS B 145 35.262 -2.464 24.964 1.00 0.00 -0.079 N -ATOM 1754 HZ1 LYS B 145 35.902 -2.114 24.251 1.00 0.00 0.274 HD -ATOM 1755 HZ2 LYS B 145 34.860 -1.695 25.499 1.00 0.00 0.274 HD -ATOM 1756 HZ3 LYS B 145 34.412 -2.835 24.539 1.00 0.00 0.274 HD -ATOM 1757 N VAL B 146 32.161 -7.469 24.209 1.00 0.00 -0.346 N -ATOM 1758 HN VAL B 146 31.805 -6.521 24.333 1.00 0.00 0.163 HD -ATOM 1759 CA VAL B 146 31.750 -8.223 23.023 1.00 0.00 0.180 C -ATOM 1760 C VAL B 146 32.877 -8.250 21.979 1.00 0.00 0.241 C -ATOM 1761 O VAL B 146 33.315 -7.211 21.500 1.00 0.00 -0.271 OA -ATOM 1762 CB VAL B 146 30.451 -7.626 22.402 1.00 0.00 0.009 C -ATOM 1763 CG1 VAL B 146 30.003 -8.413 21.170 1.00 0.00 0.012 C -ATOM 1764 CG2 VAL B 146 29.328 -7.583 23.440 1.00 0.00 0.012 C -ATOM 1765 N VAL B 147 33.341 -9.448 21.626 1.00 0.00 -0.346 N -ATOM 1766 HN VAL B 147 32.962 -10.282 22.075 1.00 0.00 0.163 HD -ATOM 1767 CA VAL B 147 34.382 -9.595 20.609 1.00 0.00 0.180 C -ATOM 1768 C VAL B 147 33.804 -9.912 19.223 1.00 0.00 0.241 C -ATOM 1769 O VAL B 147 34.539 -9.953 18.236 1.00 0.00 -0.271 OA -ATOM 1770 CB VAL B 147 35.389 -10.694 20.994 1.00 0.00 0.009 C -ATOM 1771 CG1 VAL B 147 36.256 -10.251 22.178 1.00 0.00 0.012 C -ATOM 1772 CG2 VAL B 147 34.663 -11.994 21.306 1.00 0.00 0.012 C -ATOM 1773 N GLY B 148 32.493 -10.154 19.159 1.00 0.00 -0.351 N -ATOM 1774 HN GLY B 148 31.939 -10.113 20.014 1.00 0.00 0.163 HD -ATOM 1775 CA GLY B 148 31.832 -10.475 17.901 1.00 0.00 0.225 C -ATOM 1776 C GLY B 148 30.427 -11.027 18.091 1.00 0.00 0.236 C -ATOM 1777 O GLY B 148 29.967 -11.193 19.205 1.00 0.00 -0.272 OA -ATOM 1778 N LEU B 149 29.733 -11.289 16.994 1.00 0.00 -0.346 N -ATOM 1779 HN LEU B 149 30.167 -11.139 16.083 1.00 0.00 0.163 HD -ATOM 1780 CA LEU B 149 28.368 -11.785 17.055 1.00 0.00 0.177 C -ATOM 1781 C LEU B 149 28.330 -13.162 16.408 1.00 0.00 0.241 C -ATOM 1782 O LEU B 149 29.172 -13.467 15.545 1.00 0.00 -0.271 OA -ATOM 1783 CB LEU B 149 27.386 -10.831 16.351 1.00 0.00 0.038 C -ATOM 1784 CG LEU B 149 27.281 -9.364 16.804 1.00 0.00 -0.020 C -ATOM 1785 CD1 LEU B 149 26.240 -8.578 15.983 1.00 0.00 0.009 C -ATOM 1786 CD2 LEU B 149 26.953 -9.254 18.297 1.00 0.00 0.009 C -ATOM 1787 N TYR B 150 27.345 -13.969 16.822 1.00 0.00 -0.346 N -ATOM 1788 HN TYR B 150 26.647 -13.588 17.461 1.00 0.00 0.163 HD -ATOM 1789 CA TYR B 150 27.214 -15.361 16.410 1.00 0.00 0.180 C -ATOM 1790 C TYR B 150 26.139 -15.516 15.343 1.00 0.00 0.241 C -ATOM 1791 O TYR B 150 25.080 -14.895 15.434 1.00 0.00 -0.271 OA -ATOM 1792 CB TYR B 150 26.882 -16.219 17.642 1.00 0.00 0.073 C -ATOM 1793 CG TYR B 150 26.344 -17.589 17.340 1.00 0.00 -0.056 A -ATOM 1794 CD1 TYR B 150 24.991 -17.776 16.991 1.00 0.00 0.010 A -ATOM 1795 CD2 TYR B 150 27.167 -18.695 17.392 1.00 0.00 0.010 A -ATOM 1796 CE1 TYR B 150 24.496 -19.033 16.701 1.00 0.00 0.037 A -ATOM 1797 CE2 TYR B 150 26.693 -19.971 17.096 1.00 0.00 0.037 A -ATOM 1798 CZ TYR B 150 25.353 -20.134 16.771 1.00 0.00 0.065 A -ATOM 1799 OH TYR B 150 24.875 -21.395 16.485 1.00 0.00 -0.361 OA -ATOM 1800 HH TYR B 150 23.958 -21.507 16.263 1.00 0.00 0.217 HD -ATOM 1801 N GLY B 151 26.388 -16.352 14.337 1.00 0.00 -0.351 N -ATOM 1802 HN GLY B 151 27.322 -16.744 14.213 1.00 0.00 0.163 HD -ATOM 1803 CA GLY B 151 25.321 -16.701 13.419 1.00 0.00 0.225 C -ATOM 1804 C GLY B 151 25.642 -16.719 11.939 1.00 0.00 0.236 C -ATOM 1805 O GLY B 151 24.745 -16.956 11.125 1.00 0.00 -0.272 OA -ATOM 1806 N ASN B 152 26.891 -16.444 11.579 1.00 0.00 -0.346 N -ATOM 1807 HN ASN B 152 27.562 -16.132 12.281 1.00 0.00 0.163 HD -ATOM 1808 CA ASN B 152 27.312 -16.584 10.193 1.00 0.00 0.185 C -ATOM 1809 C ASN B 152 28.469 -17.559 10.145 1.00 0.00 0.241 C -ATOM 1810 O ASN B 152 29.526 -17.304 10.746 1.00 0.00 -0.271 OA -ATOM 1811 CB ASN B 152 27.677 -15.221 9.567 1.00 0.00 0.137 C -ATOM 1812 CG ASN B 152 28.039 -15.323 8.083 1.00 0.00 0.217 C -ATOM 1813 ND2 ASN B 152 28.837 -14.391 7.612 1.00 0.00 -0.370 N -ATOM 1814 1HD2 ASN B 152 29.201 -13.640 8.198 1.00 0.00 0.159 HD -ATOM 1815 2HD2 ASN B 152 29.078 -14.459 6.623 1.00 0.00 0.159 HD -ATOM 1816 OD1 ASN B 152 27.602 -16.226 7.378 1.00 0.00 -0.274 OA -ATOM 1817 N GLY B 153 28.271 -18.683 9.462 1.00 0.00 -0.351 N -ATOM 1818 HN GLY B 153 27.409 -18.814 8.933 1.00 0.00 0.163 HD -ATOM 1819 CA GLY B 153 29.289 -19.729 9.470 1.00 0.00 0.225 C -ATOM 1820 C GLY B 153 29.237 -20.787 8.388 1.00 0.00 0.236 C -ATOM 1821 O GLY B 153 28.806 -20.517 7.260 1.00 0.00 -0.272 OA -ATOM 1822 N VAL B 154 29.720 -21.985 8.719 1.00 0.00 -0.346 N -ATOM 1823 HN VAL B 154 30.043 -22.139 9.674 1.00 0.00 0.163 HD -ATOM 1824 CA VAL B 154 29.803 -23.091 7.754 1.00 0.00 0.180 C -ATOM 1825 C VAL B 154 29.335 -24.387 8.374 1.00 0.00 0.241 C -ATOM 1826 O VAL B 154 29.219 -24.489 9.585 1.00 0.00 -0.271 OA -ATOM 1827 CB VAL B 154 31.256 -23.324 7.248 1.00 0.00 0.009 C -ATOM 1828 CG1 VAL B 154 31.782 -22.101 6.528 1.00 0.00 0.012 C -ATOM 1829 CG2 VAL B 154 32.191 -23.725 8.408 1.00 0.00 0.012 C -ATOM 1830 N VAL B 155 29.083 -25.382 7.537 1.00 0.00 -0.346 N -ATOM 1831 HN VAL B 155 29.091 -25.199 6.534 1.00 0.00 0.163 HD -ATOM 1832 CA VAL B 155 28.795 -26.727 8.005 1.00 0.00 0.180 C -ATOM 1833 C VAL B 155 30.005 -27.595 7.689 1.00 0.00 0.241 C -ATOM 1834 O VAL B 155 30.549 -27.506 6.584 1.00 0.00 -0.271 OA -ATOM 1835 CB VAL B 155 27.511 -27.275 7.352 1.00 0.00 0.009 C -ATOM 1836 CG1 VAL B 155 27.251 -28.732 7.765 1.00 0.00 0.012 C -ATOM 1837 CG2 VAL B 155 26.308 -26.380 7.720 1.00 0.00 0.012 C -ATOM 1838 N THR B 156 30.453 -28.406 8.654 1.00 0.00 -0.344 N -ATOM 1839 HN THR B 156 29.987 -28.415 9.561 1.00 0.00 0.163 HD -ATOM 1840 CA THR B 156 31.609 -29.285 8.423 1.00 0.00 0.205 C -ATOM 1841 C THR B 156 31.236 -30.505 7.611 1.00 0.00 0.243 C -ATOM 1842 O THR B 156 30.053 -30.758 7.357 1.00 0.00 -0.271 OA -ATOM 1843 CB THR B 156 32.265 -29.798 9.724 1.00 0.00 0.146 C -ATOM 1844 CG2 THR B 156 32.830 -28.642 10.526 1.00 0.00 0.042 C -ATOM 1845 OG1 THR B 156 31.302 -30.528 10.501 1.00 0.00 -0.393 OA -ATOM 1846 HG1 THR B 156 30.948 -31.252 9.998 1.00 0.00 0.210 HD -ATOM 1847 N LYS B 157 32.264 -31.263 7.223 1.00 0.00 -0.346 N -ATOM 1848 HN LYS B 157 33.212 -30.947 7.428 1.00 0.00 0.163 HD -ATOM 1849 CA LYS B 157 32.083 -32.529 6.516 1.00 0.00 0.176 C -ATOM 1850 C LYS B 157 31.419 -33.582 7.417 1.00 0.00 0.241 C -ATOM 1851 O LYS B 157 30.958 -34.613 6.939 1.00 0.00 -0.271 OA -ATOM 1852 CB LYS B 157 33.412 -33.030 5.930 1.00 0.00 0.035 C -ATOM 1853 CG LYS B 157 34.504 -33.338 6.970 1.00 0.00 0.004 C -ATOM 1854 CD LYS B 157 35.549 -34.307 6.417 1.00 0.00 0.027 C -ATOM 1855 CE LYS B 157 36.385 -34.899 7.545 1.00 0.00 0.229 C -ATOM 1856 NZ LYS B 157 36.882 -36.270 7.197 1.00 0.00 -0.079 N -ATOM 1857 HZ1 LYS B 157 37.442 -36.666 7.952 1.00 0.00 0.274 HD -ATOM 1858 HZ2 LYS B 157 37.393 -36.269 6.314 1.00 0.00 0.274 HD -ATOM 1859 HZ3 LYS B 157 36.116 -36.890 6.935 1.00 0.00 0.274 HD -ATOM 1860 N ASN B 158 31.349 -33.299 8.715 1.00 0.00 -0.346 N -ATOM 1861 HN ASN B 158 31.799 -32.452 9.063 1.00 0.00 0.163 HD -ATOM 1862 CA ASN B 158 30.645 -34.168 9.655 1.00 0.00 0.185 C -ATOM 1863 C ASN B 158 29.247 -33.679 10.021 1.00 0.00 0.241 C -ATOM 1864 O ASN B 158 28.598 -34.263 10.890 1.00 0.00 -0.271 OA -ATOM 1865 CB ASN B 158 31.464 -34.367 10.926 1.00 0.00 0.137 C -ATOM 1866 CG ASN B 158 32.774 -35.062 10.669 1.00 0.00 0.217 C -ATOM 1867 ND2 ASN B 158 32.809 -35.959 9.678 1.00 0.00 -0.370 N -ATOM 1868 1HD2 ASN B 158 31.993 -36.187 9.110 1.00 0.00 0.159 HD -ATOM 1869 2HD2 ASN B 158 33.697 -36.430 9.504 1.00 0.00 0.159 HD -ATOM 1870 OD1 ASN B 158 33.759 -34.787 11.354 1.00 0.00 -0.274 OA -ATOM 1871 N GLY B 159 28.795 -32.606 9.367 1.00 0.00 -0.351 N -ATOM 1872 HN GLY B 159 29.415 -32.134 8.709 1.00 0.00 0.163 HD -ATOM 1873 CA GLY B 159 27.437 -32.082 9.561 1.00 0.00 0.225 C -ATOM 1874 C GLY B 159 27.324 -31.082 10.689 1.00 0.00 0.235 C -ATOM 1875 O GLY B 159 26.222 -30.641 11.053 1.00 0.00 -0.272 OA -ATOM 1876 N GLY B 160 28.466 -30.710 11.244 1.00 0.00 -0.351 N -ATOM 1877 HN GLY B 160 29.347 -31.053 10.862 1.00 0.00 0.163 HD -ATOM 1878 CA GLY B 160 28.479 -29.819 12.390 1.00 0.00 0.225 C -ATOM 1879 C GLY B 160 28.415 -28.360 11.980 1.00 0.00 0.236 C -ATOM 1880 O GLY B 160 28.976 -27.961 10.955 1.00 0.00 -0.272 OA -ATOM 1881 N TYR B 161 27.725 -27.562 12.781 1.00 0.00 -0.346 N -ATOM 1882 HN TYR B 161 27.278 -27.944 13.614 1.00 0.00 0.163 HD -ATOM 1883 CA TYR B 161 27.603 -26.161 12.483 1.00 0.00 0.180 C -ATOM 1884 C TYR B 161 28.643 -25.373 13.254 1.00 0.00 0.241 C -ATOM 1885 O TYR B 161 28.805 -25.581 14.457 1.00 0.00 -0.271 OA -ATOM 1886 CB TYR B 161 26.223 -25.637 12.830 1.00 0.00 0.073 C -ATOM 1887 CG TYR B 161 26.132 -24.176 12.520 1.00 0.00 -0.056 A -ATOM 1888 CD1 TYR B 161 25.985 -23.743 11.223 1.00 0.00 0.010 A -ATOM 1889 CD2 TYR B 161 26.230 -23.228 13.519 1.00 0.00 0.010 A -ATOM 1890 CE1 TYR B 161 25.902 -22.390 10.913 1.00 0.00 0.037 A -ATOM 1891 CE2 TYR B 161 26.167 -21.881 13.233 1.00 0.00 0.037 A -ATOM 1892 CZ TYR B 161 25.997 -21.472 11.912 1.00 0.00 0.065 A -ATOM 1893 OH TYR B 161 25.933 -20.126 11.611 1.00 0.00 -0.361 OA -ATOM 1894 HH TYR B 161 25.999 -19.485 12.309 1.00 0.00 0.217 HD -ATOM 1895 N VAL B 162 29.293 -24.438 12.562 1.00 0.00 -0.346 N -ATOM 1896 HN VAL B 162 28.981 -24.227 11.614 1.00 0.00 0.163 HD -ATOM 1897 CA VAL B 162 30.437 -23.699 13.103 1.00 0.00 0.180 C -ATOM 1898 C VAL B 162 30.395 -22.225 12.652 1.00 0.00 0.241 C -ATOM 1899 O VAL B 162 30.623 -21.921 11.472 1.00 0.00 -0.271 OA -ATOM 1900 CB VAL B 162 31.759 -24.296 12.620 1.00 0.00 0.009 C -ATOM 1901 CG1 VAL B 162 32.954 -23.635 13.361 1.00 0.00 0.012 C -ATOM 1902 CG2 VAL B 162 31.767 -25.805 12.789 1.00 0.00 0.012 C -ATOM 1903 N SER B 163 30.114 -21.333 13.607 1.00 0.00 -0.344 N -ATOM 1904 HN SER B 163 29.988 -21.673 14.560 1.00 0.00 0.163 HD -ATOM 1905 CA SER B 163 29.978 -19.909 13.366 1.00 0.00 0.200 C -ATOM 1906 C SER B 163 31.298 -19.179 13.463 1.00 0.00 0.242 C -ATOM 1907 O SER B 163 32.145 -19.509 14.326 1.00 0.00 -0.271 OA -ATOM 1908 CB SER B 163 29.063 -19.309 14.414 1.00 0.00 0.199 C -ATOM 1909 OG SER B 163 29.009 -17.904 14.257 1.00 0.00 -0.398 OA -ATOM 1910 HG SER B 163 28.435 -17.528 14.914 1.00 0.00 0.209 HD -ATOM 1911 N GLY B 164 31.468 -18.164 12.613 1.00 0.00 -0.350 N -ATOM 1912 HN GLY B 164 30.792 -18.002 11.866 1.00 0.00 0.163 HD -ATOM 1913 CA GLY B 164 32.618 -17.292 12.756 1.00 0.00 0.225 C -ATOM 1914 C GLY B 164 32.296 -16.363 13.907 1.00 0.00 0.236 C -ATOM 1915 O GLY B 164 31.132 -16.267 14.334 1.00 0.00 -0.272 OA -ATOM 1916 N ILE B 165 33.323 -15.700 14.423 1.00 0.00 -0.346 N -ATOM 1917 HN ILE B 165 34.273 -15.976 14.177 1.00 0.00 0.163 HD -ATOM 1918 CA ILE B 165 33.115 -14.584 15.335 1.00 0.00 0.180 C -ATOM 1919 C ILE B 165 32.990 -13.346 14.425 1.00 0.00 0.241 C -ATOM 1920 O ILE B 165 33.997 -12.853 13.889 1.00 0.00 -0.271 OA -ATOM 1921 CB ILE B 165 34.283 -14.446 16.390 1.00 0.00 0.013 C -ATOM 1922 CG1 ILE B 165 34.492 -15.761 17.150 1.00 0.00 0.002 C -ATOM 1923 CG2 ILE B 165 34.027 -13.277 17.386 1.00 0.00 0.012 C -ATOM 1924 CD1 ILE B 165 35.563 -15.731 18.214 1.00 0.00 0.005 C -ATOM 1925 N ALA B 166 31.761 -12.886 14.194 1.00 0.00 -0.346 N -ATOM 1926 HN ALA B 166 30.957 -13.340 14.628 1.00 0.00 0.163 HD -ATOM 1927 CA ALA B 166 31.563 -11.731 13.318 1.00 0.00 0.172 C -ATOM 1928 C ALA B 166 31.911 -10.421 14.039 1.00 0.00 0.240 C -ATOM 1929 O ALA B 166 31.257 -10.037 15.004 1.00 0.00 -0.271 OA -ATOM 1930 CB ALA B 166 30.143 -11.702 12.741 1.00 0.00 0.042 C -ATOM 1931 N GLN B 167 32.973 -9.770 13.581 1.00 0.00 -0.346 N -ATOM 1932 HN GLN B 167 33.478 -10.153 12.782 1.00 0.00 0.163 HD -ATOM 1933 CA GLN B 167 33.446 -8.519 14.183 1.00 0.00 0.177 C -ATOM 1934 C GLN B 167 34.026 -7.589 13.104 1.00 0.00 0.241 C -ATOM 1935 O GLN B 167 34.456 -8.043 12.045 1.00 0.00 -0.271 OA -ATOM 1936 CB GLN B 167 34.484 -8.808 15.290 1.00 0.00 0.044 C -ATOM 1937 CG GLN B 167 35.004 -7.601 16.100 1.00 0.00 0.105 C -ATOM 1938 CD GLN B 167 33.909 -6.792 16.790 1.00 0.00 0.215 C -ATOM 1939 NE2 GLN B 167 33.973 -6.703 18.110 1.00 0.00 -0.370 N -ATOM 1940 1HE2 GLN B 167 33.241 -6.162 18.571 1.00 0.00 0.159 HD -ATOM 1941 2HE2 GLN B 167 34.695 -7.174 18.656 1.00 0.00 0.159 HD -ATOM 1942 OE1 GLN B 167 33.040 -6.225 16.133 1.00 0.00 -0.274 OA -ATOM 1943 N THR B 168 34.015 -6.290 13.364 1.00 0.00 -0.344 N -ATOM 1944 HN THR B 168 33.559 -5.942 14.208 1.00 0.00 0.163 HD -ATOM 1945 CA THR B 168 34.654 -5.359 12.444 1.00 0.00 0.205 C -ATOM 1946 C THR B 168 35.857 -4.704 13.134 1.00 0.00 0.243 C -ATOM 1947 O THR B 168 36.723 -5.414 13.684 1.00 0.00 -0.271 OA -ATOM 1948 CB THR B 168 33.629 -4.361 11.810 1.00 0.00 0.146 C -ATOM 1949 CG2 THR B 168 33.078 -3.401 12.818 1.00 0.00 0.042 C -ATOM 1950 OG1 THR B 168 34.256 -3.632 10.746 1.00 0.00 -0.393 OA -ATOM 1951 HG1 THR B 168 33.634 -3.026 10.361 1.00 0.00 0.210 HD -ATOM 1952 N ASN B 169 35.919 -3.372 13.074 1.00 0.00 -0.345 N -ATOM 1953 HN ASN B 169 35.276 -2.900 12.438 1.00 0.00 0.163 HD -ATOM 1954 CA ASN B 169 36.844 -2.529 13.854 1.00 0.00 0.185 C -ATOM 1955 C ASN B 169 36.139 -1.192 14.133 1.00 0.00 0.241 C -ATOM 1956 O ASN B 169 35.816 -0.463 13.194 1.00 0.00 -0.271 OA -ATOM 1957 CB ASN B 169 38.168 -2.317 13.105 1.00 0.00 0.137 C -ATOM 1958 CG ASN B 169 38.987 -3.594 13.003 1.00 0.00 0.217 C -ATOM 1959 ND2 ASN B 169 38.679 -4.424 12.011 1.00 0.00 -0.370 N -ATOM 1960 1HD2 ASN B 169 37.952 -4.217 11.327 1.00 0.00 0.159 HD -ATOM 1961 2HD2 ASN B 169 39.228 -5.281 11.943 1.00 0.00 0.159 HD -ATOM 1962 OD1 ASN B 169 39.864 -3.844 13.828 1.00 0.00 -0.274 OA -ATOM 1963 N ALA B 170 35.899 -0.889 15.413 1.00 0.00 -0.346 N -ATOM 1964 HN ALA B 170 36.421 -1.386 16.134 1.00 0.00 0.163 HD -ATOM 1965 CA ALA B 170 34.911 0.134 15.837 1.00 0.00 0.172 C -ATOM 1966 C ALA B 170 35.224 1.605 15.513 1.00 0.00 0.240 C -ATOM 1967 O ALA B 170 36.387 2.020 15.549 1.00 0.00 -0.271 OA -ATOM 1968 CB ALA B 170 34.616 -0.011 17.325 1.00 0.00 0.042 C -ATOM 1969 N GLU B 171 34.163 2.374 15.226 1.00 0.00 -0.346 N -ATOM 1970 HN GLU B 171 33.248 1.924 15.212 1.00 0.00 0.163 HD -ATOM 1971 CA GLU B 171 34.214 3.825 14.927 1.00 0.00 0.177 C -ATOM 1972 C GLU B 171 34.565 4.100 13.458 1.00 0.00 0.240 C -ATOM 1973 O GLU B 171 35.734 4.246 13.088 1.00 0.00 -0.271 OA -ATOM 1974 CB GLU B 171 35.138 4.591 15.908 1.00 0.00 0.045 C -ATOM 1975 CG GLU B 171 35.404 6.082 15.578 1.00 0.00 0.116 C -ATOM 1976 CD GLU B 171 34.361 7.046 16.155 1.00 0.00 0.172 C -ATOM 1977 OE1 GLU B 171 33.447 6.594 16.887 1.00 0.00 -0.648 OA -ATOM 1978 OE2 GLU B 171 34.463 8.263 15.878 1.00 0.00 -0.648 OA -ATOM 1979 N NME B 172 33.642 3.039 13.031 1.00 0.00 -0.364 N -ATOM 1980 CH3 NME B 172 33.700 2.990 11.580 1.00 0.00 0.149 C -ATOM 1981 H NME B 172 33.064 2.445 13.643 1.00 0.00 0.161 HD -TER 1982 NME B 172 diff -r 0ae768a0e5c0 -r 7b2f205b3f68 test-data/NuBBE_1_obabel_3D.pdbqt --- a/test-data/NuBBE_1_obabel_3D.pdbqt Wed Jun 19 06:43:41 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,55 +0,0 @@ -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 -0.947 -0.436 -3.210 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 -1.207 0.245 -2.235 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 -1.935 -0.114 -1.151 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 -2.338 -1.483 -1.065 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 -1.745 -2.032 0.200 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 -0.550 -2.644 0.338 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 0.405 -2.885 -0.801 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 -0.086 -3.153 1.694 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 0.730 -2.114 2.473 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 1.187 -2.618 3.818 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 2.352 -3.233 4.110 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 3.401 -3.605 3.099 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 2.699 -3.614 5.527 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 -0.778 1.657 -2.066 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 -0.640 2.224 -0.790 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 -0.249 3.551 -0.677 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 0.012 4.308 -1.816 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 -0.102 3.753 -3.083 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 -0.494 2.419 -3.212 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 -0.104 4.159 0.540 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 0.164 5.067 0.617 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 0.389 5.614 -1.691 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 0.567 6.131 -2.469 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 diff -r 0ae768a0e5c0 -r 7b2f205b3f68 test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.log --- a/test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.log Wed Jun 19 06:43:41 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,45 +0,0 @@ -################################################################# -# If you used AutoDock Vina in your work, please cite: # -# # -# O. Trott, A. J. Olson, # -# AutoDock Vina: improving the speed and accuracy of docking # -# with a new scoring function, efficient optimization and # -# multithreading, Journal of Computational Chemistry 31 (2010) # -# 455-461 # -# # -# DOI 10.1002/jcc.21334 # -# # -# Please see http://vina.scripps.edu for more information. # -################################################################# - -Reading input ... done. -Setting up the scoring function ... done. -Analyzing the binding site ... done. -Using random seed: 1 -Performing search ... done. -Refining results ... done. - -mode | affinity | dist from best mode - | (kcal/mol) | rmsd l.b.| rmsd u.b. ------+------------+----------+---------- - 1 0.0 0.000 0.000 - 2 0.0 3.859 6.800 - 3 0.0 2.967 4.947 - 4 0.0 7.373 9.992 - 5 0.0 10.065 12.509 - 6 0.0 9.552 11.270 - 7 0.0 4.758 7.761 - 8 0.0 8.908 10.819 - 9 0.0 4.989 6.808 - 10 0.0 6.560 9.146 - 11 0.0 4.373 7.846 - 12 0.0 5.905 8.469 - 13 0.0 12.324 14.703 - 14 0.0 5.481 8.276 - 15 0.0 4.529 7.709 - 16 0.0 2.548 5.281 - 17 0.0 7.043 9.534 - 18 0.0 5.414 7.921 - 19 0.0 5.737 8.627 - 20 0.0 2.715 4.755 -Writing output ... done. diff -r 0ae768a0e5c0 -r 7b2f205b3f68 test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.pdbqt --- a/test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.pdbqt Wed Jun 19 06:43:41 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,1160 +0,0 @@ -MODEL 1 -REMARK VINA RESULT: 0.0 0.000 0.000 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 66.903 73.345 36.004 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 66.819 73.217 37.212 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 66.049 72.337 37.894 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 66.229 70.950 37.597 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 67.207 70.414 38.601 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 68.514 70.144 38.398 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 69.215 70.340 37.080 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 69.381 69.597 39.521 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 68.773 69.828 40.910 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 69.375 71.012 41.622 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 68.755 72.157 41.976 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 67.328 72.497 41.643 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 69.477 73.227 42.756 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 67.557 74.054 38.192 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 66.901 75.048 38.934 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 67.630 75.817 39.830 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 68.995 75.599 39.998 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 69.651 74.606 39.285 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 68.930 73.824 38.380 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 67.045 76.804 40.576 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 67.556 77.498 40.976 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 69.701 76.367 40.878 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 69.252 76.793 41.599 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 2 -REMARK VINA RESULT: 0.0 3.859 6.800 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 66.661 72.198 38.738 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 66.731 71.529 37.724 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 66.885 70.186 37.633 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 65.910 69.376 38.294 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 64.870 69.026 37.270 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 63.642 69.571 37.141 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 63.105 70.650 38.043 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 62.692 69.105 36.048 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 63.408 68.360 34.915 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 63.658 69.230 33.710 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 64.852 69.615 33.211 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 66.183 69.297 33.833 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 64.942 70.431 31.946 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 66.687 72.091 36.350 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 67.846 72.174 35.564 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 67.762 72.718 34.289 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 66.541 73.167 33.794 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 65.384 73.072 34.554 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 65.453 72.527 35.838 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 68.860 72.831 33.480 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 69.001 73.593 32.931 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 66.475 73.707 32.541 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 65.874 74.423 32.366 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 3 -REMARK VINA RESULT: 0.0 2.967 4.947 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 68.022 72.450 43.199 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 68.972 73.105 42.811 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 70.194 72.647 42.451 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 70.239 71.667 41.411 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 70.466 72.407 40.125 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 69.548 72.689 39.176 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 68.101 72.281 39.263 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 69.935 73.449 37.917 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 71.257 74.212 38.065 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 71.057 75.678 38.354 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 71.403 76.347 39.474 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 71.998 75.714 40.701 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 71.204 77.838 39.584 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 68.969 74.585 42.686 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 69.655 75.391 43.607 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 69.616 76.771 43.460 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 68.911 77.348 42.407 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 68.245 76.560 41.478 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 68.276 75.171 41.613 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 70.260 77.607 44.330 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 71.166 77.861 44.202 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 68.875 78.706 42.278 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 69.314 79.123 41.545 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 4 -REMARK VINA RESULT: 0.0 7.373 9.992 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 71.479 65.456 36.529 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 72.564 65.658 37.042 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 73.536 66.497 36.610 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 73.178 67.871 36.443 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 73.550 68.575 37.716 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 72.715 68.965 38.702 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 71.225 68.752 38.671 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 73.245 69.676 39.937 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 74.753 69.480 40.137 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 75.075 68.417 41.156 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 75.701 67.241 40.944 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 76.134 66.732 39.597 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 76.019 66.309 42.086 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 73.047 64.972 38.268 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 74.025 63.969 38.199 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 74.439 63.344 39.367 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 73.896 63.715 40.595 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 72.942 64.719 40.679 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 72.516 65.357 39.511 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 75.385 62.355 39.361 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 75.176 61.465 39.104 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 74.307 63.087 41.735 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 74.238 63.535 42.572 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 5 -REMARK VINA RESULT: 0.0 10.065 12.509 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 64.808 77.686 27.139 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 64.756 76.854 28.026 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 65.218 76.973 29.294 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 64.714 78.065 30.067 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 63.552 77.538 30.857 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 62.241 77.729 30.600 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 61.724 78.538 29.439 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 61.173 77.129 31.501 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 61.703 75.985 32.373 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 61.368 74.624 31.818 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 62.229 73.689 31.366 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 63.718 73.874 31.261 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 61.743 72.337 30.908 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 64.180 75.495 27.862 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 65.006 74.364 27.777 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 64.426 73.113 27.611 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 63.042 72.982 27.538 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 62.214 74.091 27.641 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 62.783 75.355 27.809 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 65.181 71.976 27.515 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 65.662 71.631 28.258 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 62.486 71.747 27.368 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 62.477 71.348 26.505 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 6 -REMARK VINA RESULT: 0.0 9.552 11.270 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 73.410 72.439 27.349 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 73.405 73.318 28.191 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 72.326 73.910 28.757 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 71.388 73.054 29.413 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 71.764 73.030 30.866 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 72.410 72.042 31.522 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 72.863 70.761 30.873 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 72.719 72.163 33.006 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 72.652 73.609 33.513 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 74.011 74.251 33.632 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 74.485 75.302 32.930 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 73.746 75.992 31.817 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 75.847 75.880 33.218 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 74.631 73.945 28.748 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 75.016 75.241 28.373 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 76.175 75.785 28.909 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 76.942 75.056 29.814 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 76.561 73.781 30.208 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 75.397 73.222 29.678 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 76.604 77.041 28.575 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 77.229 77.187 27.875 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 78.084 75.600 30.328 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 78.660 75.068 30.867 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 7 -REMARK VINA RESULT: 0.0 4.758 7.761 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 69.040 73.892 32.770 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 70.114 73.374 33.015 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 71.270 73.995 33.350 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 71.238 74.851 34.496 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 71.691 74.027 35.666 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 70.915 73.490 36.630 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 69.418 73.646 36.685 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 71.525 72.677 37.761 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 72.938 72.175 37.439 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 72.959 70.736 36.989 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 73.315 70.261 35.777 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 73.694 71.117 34.600 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 73.356 68.780 35.501 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 70.365 71.911 32.961 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 71.096 71.341 31.909 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 71.298 69.967 31.890 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 70.788 69.167 32.909 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 70.080 69.722 33.966 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 69.870 71.102 33.998 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 71.996 69.354 30.886 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 72.263 68.445 30.945 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 70.987 67.817 32.875 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 70.522 67.255 33.485 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 8 -REMARK VINA RESULT: 0.0 8.908 10.819 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 77.357 72.100 37.019 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 77.058 72.539 35.924 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 76.131 72.050 35.066 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 74.795 71.922 35.559 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 74.065 73.173 35.165 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 73.757 74.218 35.962 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 74.107 74.289 37.425 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 73.005 75.421 35.414 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 73.062 75.513 33.884 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 74.094 76.497 33.395 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 75.207 76.230 32.680 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 75.669 74.851 32.298 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 76.109 77.337 32.198 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 77.701 73.722 35.295 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 78.610 73.574 34.236 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 79.198 74.705 33.686 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 78.883 75.970 34.173 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 77.972 76.131 35.207 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 77.372 75.002 35.770 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 80.095 74.622 32.656 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 80.068 75.221 31.920 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 79.474 77.073 33.627 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 80.387 77.263 33.816 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 9 -REMARK VINA RESULT: 0.0 4.989 6.808 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 67.520 66.757 36.544 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 68.435 67.480 36.892 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 69.068 67.487 38.089 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 69.662 66.258 38.515 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 71.101 66.301 38.090 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 71.657 65.660 37.040 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 70.890 64.765 36.103 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 73.141 65.800 36.737 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 73.773 67.025 37.409 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 73.926 68.194 36.471 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 73.312 69.393 36.549 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 72.276 69.760 37.575 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 73.627 70.496 35.570 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 69.026 68.546 36.042 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 68.760 69.901 36.291 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 69.322 70.864 35.465 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 70.147 70.491 34.408 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 70.433 69.155 34.163 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 69.875 68.175 34.986 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 69.093 72.200 35.655 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 69.805 72.817 35.773 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 70.687 71.448 33.598 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 71.533 71.826 33.813 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 10 -REMARK VINA RESULT: 0.0 6.560 9.146 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 69.661 62.549 34.582 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 68.646 63.180 34.810 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 67.427 62.688 35.138 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 67.357 61.847 36.291 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 66.983 62.726 37.449 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 67.803 63.187 38.417 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 69.274 62.872 38.490 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 67.272 64.072 39.534 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 65.923 64.717 39.192 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 66.058 66.145 38.729 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 65.765 66.642 37.509 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 65.310 65.819 36.336 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 65.884 68.117 37.219 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 68.551 64.661 34.741 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 67.895 65.296 33.675 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 67.840 66.682 33.642 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 68.422 67.434 34.659 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 69.057 66.818 35.729 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 69.119 65.424 35.775 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 67.220 67.355 32.626 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 67.694 67.951 32.058 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 68.367 68.798 34.611 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 68.512 69.305 35.402 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 11 -REMARK VINA RESULT: 0.0 4.373 7.846 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 64.569 74.068 34.358 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 65.520 73.561 33.791 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 66.786 74.037 33.724 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 67.452 74.288 34.964 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 68.250 73.058 35.285 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 67.940 72.101 36.185 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 66.702 72.125 37.042 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 68.857 70.908 36.402 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 69.836 70.690 35.242 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 69.387 69.607 34.294 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 69.038 69.746 32.998 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 68.959 71.059 32.268 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 68.681 68.549 32.153 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 65.453 72.295 33.019 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 65.485 72.299 31.616 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 65.407 71.094 30.932 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 65.307 69.893 31.631 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 65.294 69.874 33.018 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 65.372 71.079 33.719 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 65.427 71.037 29.566 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 64.876 70.434 29.082 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 65.224 68.715 30.946 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 65.596 67.924 31.320 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 12 -REMARK VINA RESULT: 0.0 5.905 8.469 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 68.379 62.227 38.039 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 68.047 63.333 37.654 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 67.211 63.632 36.631 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 65.894 63.080 36.688 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 65.013 64.119 37.318 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 64.554 64.133 38.587 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 64.860 63.064 39.602 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 63.661 65.261 39.081 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 63.737 66.512 38.197 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 64.641 67.576 38.767 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 65.794 68.039 38.241 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 66.442 67.505 36.993 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 66.552 69.166 38.895 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 68.542 64.604 38.243 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 69.484 65.396 37.569 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 69.929 66.570 38.161 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 69.441 66.961 39.404 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 68.494 66.197 40.072 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 68.036 65.014 39.488 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 70.851 67.378 37.555 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 70.989 68.277 37.832 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 69.892 68.115 39.978 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 69.327 68.879 40.011 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 13 -REMARK VINA RESULT: 0.0 12.324 14.703 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 76.914 72.917 30.364 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 76.180 72.008 30.021 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 74.837 72.053 29.857 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 74.328 73.026 28.942 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 74.167 72.336 27.618 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 74.978 72.439 26.545 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 76.213 73.301 26.506 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 74.679 71.676 25.264 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 73.710 70.506 25.480 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 74.412 69.177 25.583 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 74.468 68.360 26.656 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 73.886 68.678 28.005 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 75.151 67.018 26.580 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 76.643 70.626 29.736 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 76.395 69.579 30.637 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 76.856 68.304 30.339 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 77.547 68.065 29.154 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 77.782 69.087 28.246 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 77.324 70.375 28.533 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 76.649 67.247 31.182 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 75.800 67.076 31.572 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 78.001 66.808 28.876 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 78.220 66.216 29.587 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 14 -REMARK VINA RESULT: 0.0 5.481 8.276 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 70.213 66.768 44.224 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 70.318 67.339 43.154 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 69.571 68.371 42.695 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 69.525 69.549 43.503 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 70.585 70.475 42.981 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 71.795 70.716 43.528 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 72.283 70.071 44.798 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 72.765 71.691 42.880 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 72.433 71.972 41.409 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 73.288 71.177 40.455 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 72.883 70.221 39.593 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 71.474 69.708 39.484 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 73.854 69.565 38.644 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 71.308 66.974 42.109 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 70.915 66.302 40.942 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 71.874 65.968 39.996 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 73.210 66.304 40.198 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 73.609 66.986 41.339 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 72.655 67.329 42.300 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 71.550 65.308 38.842 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 71.800 64.403 38.697 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 74.144 65.964 39.263 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 73.919 65.353 38.570 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 15 -REMARK VINA RESULT: 0.0 4.529 7.709 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 71.921 71.332 38.952 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 71.182 70.514 38.434 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 70.100 70.758 37.658 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 70.307 71.552 36.488 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 70.535 70.599 35.351 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 71.717 70.288 34.777 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 73.036 70.878 35.200 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 71.787 69.300 33.623 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 70.540 68.413 33.520 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 70.744 67.046 34.120 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 70.120 66.521 35.195 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 69.136 67.260 36.059 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 70.379 65.101 35.632 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 71.327 69.044 38.591 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 70.450 68.313 39.406 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 70.628 66.943 39.535 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 71.659 66.299 38.855 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 72.521 67.009 38.030 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 72.354 68.388 37.891 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 69.809 66.179 40.320 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 70.148 65.482 40.868 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 71.828 64.952 38.996 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 72.460 64.496 38.452 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 16 -REMARK VINA RESULT: 0.0 2.548 5.281 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 66.822 70.523 39.804 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 67.287 71.447 39.162 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 67.993 72.502 39.633 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 69.178 72.210 40.378 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 70.323 72.257 39.409 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 70.971 71.206 38.865 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 70.635 69.768 39.163 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 72.124 71.416 37.895 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 72.142 72.824 37.288 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 71.551 72.871 35.902 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 70.435 73.520 35.508 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 69.513 74.272 36.427 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 70.011 73.534 34.062 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 67.135 71.601 37.693 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 66.262 72.557 37.152 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 66.140 72.659 35.773 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 66.882 71.830 34.936 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 67.763 70.894 35.459 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 67.897 70.780 36.844 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 65.300 73.568 35.189 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 64.396 73.664 35.465 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 66.747 71.937 33.582 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 66.465 71.184 33.075 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 17 -REMARK VINA RESULT: 0.0 7.043 9.534 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 76.225 71.759 42.729 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 75.472 71.796 43.685 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 74.353 72.547 43.822 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 73.340 72.389 42.825 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 72.365 71.377 43.351 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 72.264 70.081 42.987 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 73.143 69.430 41.952 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 71.215 69.174 43.612 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 70.662 69.725 44.932 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 71.293 69.087 46.142 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 72.064 69.684 47.075 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 72.508 71.119 47.029 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 72.564 68.922 48.277 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 75.668 71.015 44.933 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 76.105 71.634 46.114 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 76.288 70.865 47.254 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 76.033 69.496 47.229 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 75.583 68.875 46.073 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 75.393 69.637 44.918 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 76.717 71.412 48.432 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 76.280 71.233 49.256 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 76.225 68.750 48.356 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 76.111 69.148 49.212 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 18 -REMARK VINA RESULT: 0.0 5.414 7.921 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 68.467 67.021 33.494 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 68.576 68.167 33.096 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 67.581 69.004 32.717 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 66.550 69.261 33.673 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 66.930 70.522 34.393 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 67.455 70.622 35.633 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 67.744 69.440 36.519 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 67.786 71.980 36.232 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 67.900 73.086 35.176 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 69.328 73.397 34.806 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 69.922 73.215 33.608 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 69.266 72.580 32.414 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 71.347 73.648 33.371 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 69.873 68.870 32.925 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 70.411 69.096 31.649 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 71.632 69.746 31.534 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 72.310 70.177 32.670 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 71.779 69.978 33.937 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 70.551 69.325 34.068 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 72.208 69.987 30.316 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 72.770 70.739 30.169 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 73.514 70.809 32.543 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 73.779 71.154 31.698 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 19 -REMARK VINA RESULT: 0.0 5.737 8.627 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 72.455 68.436 43.468 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 72.136 67.764 42.505 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 72.914 66.901 41.810 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 73.529 65.843 42.549 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 72.624 64.651 42.435 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 71.776 64.182 43.375 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 71.607 64.803 44.736 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 70.920 62.952 43.111 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 70.787 62.629 41.618 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 69.487 63.112 41.028 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 69.318 64.057 40.080 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 70.427 64.875 39.479 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 67.950 64.380 39.535 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 70.790 67.792 41.877 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 70.578 68.432 40.646 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 69.302 68.446 40.101 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 68.246 67.825 40.763 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 68.447 67.172 41.971 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 69.726 67.149 42.532 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 69.034 69.059 38.908 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 69.686 69.123 38.221 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 66.994 67.852 40.219 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 66.597 68.684 39.988 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL -MODEL 20 -REMARK VINA RESULT: 0.0 2.715 4.755 -REMARK 9 active torsions: -REMARK status: ('A' for Active; 'I' for Inactive) -REMARK 1 A between atoms: C_2 and O_3 -REMARK 2 A between atoms: C_2 and C_14 -REMARK 3 A between atoms: O_3 and C_4 -REMARK 4 A between atoms: C_4 and C_5 -REMARK 5 A between atoms: C_6 and C_8 -REMARK 6 A between atoms: C_8 and C_9 -REMARK 7 A between atoms: C_9 and C_10 -REMARK 8 A between atoms: C_16 and O_17 -REMARK 9 A between atoms: C_19 and O_20 -ROOT -ATOM 1 O LIG d 1 66.642 67.499 40.173 0.00 0.00 -0.259 OA -ATOM 2 C LIG d 1 66.838 68.644 40.536 0.00 0.00 0.293 C -ENDROOT -BRANCH 2 3 -ATOM 3 O LIG d 1 67.853 69.100 41.308 0.00 0.00 -0.314 OA -BRANCH 3 4 -ATOM 4 C LIG d 1 69.182 68.847 40.848 0.00 0.00 0.206 C -BRANCH 4 5 -ATOM 5 C LIG d 1 69.615 70.063 40.081 0.00 0.00 0.002 C -ATOM 6 C LIG d 1 69.680 70.197 38.740 0.00 0.00 -0.085 C -ATOM 7 C LIG d 1 69.320 69.103 37.769 0.00 0.00 0.043 C -BRANCH 6 8 -ATOM 8 C LIG d 1 70.145 71.500 38.108 0.00 0.00 0.037 C -BRANCH 8 9 -ATOM 9 C LIG d 1 70.073 72.689 39.073 0.00 0.00 0.031 C -BRANCH 9 10 -ATOM 10 C LIG d 1 68.848 73.542 38.860 0.00 0.00 -0.024 C -ATOM 11 C LIG d 1 67.825 73.735 39.718 0.00 0.00 -0.091 C -ATOM 12 C LIG d 1 67.685 73.053 41.051 0.00 0.00 0.042 C -ATOM 13 C LIG d 1 66.700 74.683 39.389 0.00 0.00 0.042 C -ENDBRANCH 9 10 -ENDBRANCH 8 9 -ENDBRANCH 6 8 -ENDBRANCH 4 5 -ENDBRANCH 3 4 -ENDBRANCH 2 3 -BRANCH 2 14 -ATOM 14 C LIG d 1 65.948 69.787 40.207 0.00 0.00 0.042 A -ATOM 15 C LIG d 1 65.099 70.345 41.174 0.00 0.00 0.057 A -ATOM 16 C LIG d 1 64.274 71.404 40.821 0.00 0.00 0.099 A -ATOM 17 C LIG d 1 64.296 71.913 39.525 0.00 0.00 0.098 A -ATOM 18 C LIG d 1 65.146 71.382 38.565 0.00 0.00 0.040 A -ATOM 19 C LIG d 1 65.982 70.316 38.906 0.00 0.00 0.020 A -BRANCH 16 20 -ATOM 20 O LIG d 1 63.421 71.985 41.719 0.00 0.00 -0.358 OA -ATOM 21 HO LIG d 1 62.792 72.646 41.457 1.00 0.00 0.217 HD -ENDBRANCH 16 20 -BRANCH 17 22 -ATOM 22 O LIG d 1 63.475 72.950 39.189 0.00 0.00 -0.358 OA -ATOM 23 HO LIG d 1 62.733 72.799 38.614 1.00 0.00 0.217 HD -ENDBRANCH 17 22 -ENDBRANCH 2 14 -TORSDOF 9 -ENDMDL diff -r 0ae768a0e5c0 -r 7b2f205b3f68 test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.sdf --- a/test-data/NuBBE_1_obabel_3D_-_3u1i_for_DM.sdf Wed Jun 19 06:43:41 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,1620 +0,0 @@ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 66.9030 73.3450 36.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 - 66.8190 73.2170 37.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.0490 72.3370 37.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 - 66.2290 70.9500 37.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.2070 70.4140 38.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.5140 70.1440 38.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.2150 70.3400 37.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.3810 69.5970 39.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.7730 69.8280 40.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.3750 71.0120 41.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.7550 72.1570 41.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.3280 72.4970 41.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.4770 73.2270 42.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.5570 74.0540 38.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.9010 75.0480 38.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.6300 75.8170 39.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.9950 75.5990 39.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.6510 74.6060 39.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.9300 73.8240 38.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.0450 76.8040 40.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 - 67.5560 77.4980 40.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 - 69.7010 76.3670 40.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 - 69.2520 76.7930 41.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 2 14 1 0 0 0 0 - 4 3 1 0 0 0 0 - 4 5 1 0 0 0 0 - 6 5 2 0 0 0 0 - 6 8 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 13 1 0 0 0 0 - 12 11 1 0 0 0 0 - 14 19 2 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 2 0 0 0 0 - 16 17 1 0 0 0 0 - 16 20 1 0 0 0 0 - 17 22 1 0 0 0 0 - 18 17 2 0 0 0 0 - 19 18 1 0 0 0 0 - 20 21 1 0 0 0 0 - 22 23 1 0 0 0 0 -M END -> -1 - -> - VINA RESULT: 0.0 0.000 0.000 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> -F 9 - -> -0.0 - -> -0.000 - -> -0.000 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 66.6610 72.1980 38.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 - 66.7310 71.5290 37.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.8850 70.1860 37.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 - 65.9100 69.3760 38.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 64.8700 69.0260 37.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 - 63.6420 69.5710 37.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 - 63.1050 70.6500 38.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 62.6920 69.1050 36.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 63.4080 68.3600 34.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 - 63.6580 69.2300 33.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 64.8520 69.6150 33.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.1830 69.2970 33.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 64.9420 70.4310 31.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.6870 72.0910 36.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.8460 72.1740 35.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.7620 72.7180 34.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.5410 73.1670 33.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.3840 73.0720 34.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.4530 72.5270 35.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.8600 72.8310 33.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 - 69.0010 73.5930 32.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 - 66.4750 73.7070 32.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 - 65.8740 74.4230 32.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 6 7 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 2 0 0 0 0 - 11 12 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 2 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 2 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 19 14 1 0 0 0 0 - 20 16 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 17 1 0 0 0 0 - 23 22 1 0 0 0 0 -M END -> -2 - -> - VINA RESULT: 0.0 3.859 6.800 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> -F 9 - -> -0.0 - -> -3.859 - -> -6.800 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 68.0220 72.4500 43.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 - 68.9720 73.1050 42.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.1940 72.6470 42.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 - 70.2390 71.6670 41.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.4660 72.4070 40.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.5480 72.6890 39.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.1010 72.2810 39.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.9350 73.4490 37.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.2570 74.2120 38.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.0570 75.6780 38.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.4030 76.3470 39.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.9980 75.7140 40.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.2040 77.8380 39.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.9690 74.5850 42.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.6550 75.3910 43.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.6160 76.7710 43.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.9110 77.3480 42.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.2450 76.5600 41.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.2760 75.1710 41.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.2600 77.6070 44.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 - 71.1660 77.8610 44.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 - 68.8750 78.7060 42.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 - 69.3140 79.1230 41.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 5 2 0 0 0 0 - 8 9 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 13 1 0 0 0 0 - 11 12 1 0 0 0 0 - 14 2 1 0 0 0 0 - 14 15 2 0 0 0 0 - 16 15 1 0 0 0 0 - 16 20 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 19 2 0 0 0 0 - 18 17 1 0 0 0 0 - 19 14 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 17 1 0 0 0 0 - 23 22 1 0 0 0 0 -M END -> -3 - -> - VINA RESULT: 0.0 2.967 4.947 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> -F 9 - -> -0.0 - -> -2.967 - -> -4.947 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 71.4790 65.4560 36.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 - 72.5640 65.6580 37.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.5360 66.4970 36.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 - 73.1780 67.8710 36.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.5500 68.5750 37.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.7150 68.9650 38.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.2250 68.7520 38.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.2450 69.6760 39.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.7530 69.4800 40.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.0750 68.4170 41.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.7010 67.2410 40.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.1340 66.7320 39.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.0190 66.3090 42.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.0470 64.9720 38.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.0250 63.9690 38.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.4390 63.3440 39.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.8960 63.7150 40.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.9420 64.7190 40.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.5160 65.3570 39.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.3850 62.3550 39.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 - 75.1760 61.4650 39.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 - 74.3070 63.0870 41.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 - 74.2380 63.5350 42.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 14 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 8 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 11 10 2 0 0 0 0 - 11 13 1 0 0 0 0 - 12 11 1 0 0 0 0 - 14 19 1 0 0 0 0 - 15 14 2 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 2 0 0 0 0 - 17 18 1 0 0 0 0 - 17 22 1 0 0 0 0 - 19 18 2 0 0 0 0 - 20 16 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 23 1 0 0 0 0 -M END -> -4 - -> - VINA RESULT: 0.0 7.373 9.992 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> -F 9 - -> -0.0 - -> -7.373 - -> -9.992 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 64.8080 77.6860 27.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 - 64.7560 76.8540 28.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.2180 76.9730 29.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 - 64.7140 78.0650 30.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 - 63.5520 77.5380 30.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 - 62.2410 77.7290 30.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 61.7240 78.5380 29.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 61.1730 77.1290 31.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 61.7030 75.9850 32.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 61.3680 74.6240 31.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 62.2290 73.6890 31.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 63.7180 73.8740 31.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 - 61.7430 72.3370 30.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 64.1800 75.4950 27.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.0060 74.3640 27.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 - 64.4260 73.1130 27.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 63.0420 72.9820 27.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 62.2140 74.0910 27.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 - 62.7830 75.3550 27.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.1810 71.9760 27.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 - 65.6620 71.6310 28.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 - 62.4860 71.7470 27.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 - 62.4770 71.3480 26.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 6 5 2 0 0 0 0 - 6 8 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 9 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 2 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 2 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 19 14 1 0 0 0 0 - 20 16 1 0 0 0 0 - 20 21 1 0 0 0 0 - 22 17 1 0 0 0 0 - 23 22 1 0 0 0 0 -M END -> -5 - -> - VINA RESULT: 0.0 10.065 12.509 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> -F 9 - -> -0.0 - -> -10.065 - -> -12.509 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 73.4100 72.4390 27.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 - 73.4050 73.3180 28.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.3260 73.9100 28.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 - 71.3880 73.0540 29.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.7640 73.0300 30.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.4100 72.0420 31.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.8630 70.7610 30.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.7190 72.1630 33.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.6520 73.6090 33.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.0110 74.2510 33.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.4850 75.3020 32.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.7460 75.9920 31.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.8470 75.8800 33.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.6310 73.9450 28.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.0160 75.2410 28.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.1750 75.7850 28.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.9420 75.0560 29.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.5610 73.7810 30.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.3970 73.2220 29.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.6040 77.0410 28.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 - 77.2290 77.1870 27.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 - 78.0840 75.6000 30.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 - 78.6600 75.0680 30.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 14 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 8 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 11 13 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 11 1 0 0 0 0 - 14 19 1 0 0 0 0 - 15 14 2 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 2 0 0 0 0 - 17 18 1 0 0 0 0 - 17 22 1 0 0 0 0 - 19 18 2 0 0 0 0 - 20 16 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 23 1 0 0 0 0 -M END -> -6 - -> - VINA RESULT: 0.0 9.552 11.270 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> -F 9 - -> -0.0 - -> -9.552 - -> -11.270 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 69.0400 73.8920 32.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 - 70.1140 73.3740 33.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.2700 73.9950 33.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 - 71.2380 74.8510 34.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.6910 74.0270 35.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.9150 73.4900 36.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.4180 73.6460 36.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.5250 72.6770 37.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.9380 72.1750 37.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.9590 70.7360 36.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.3150 70.2610 35.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.6940 71.1170 34.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.3560 68.7800 35.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.3650 71.9110 32.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.0960 71.3410 31.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.2980 69.9670 31.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.7880 69.1670 32.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.0800 69.7220 33.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.8700 71.1020 33.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.9960 69.3540 30.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 - 72.2630 68.4450 30.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 - 70.9870 67.8170 32.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 - 70.5220 67.2550 33.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 2 1 0 0 0 0 - 14 19 2 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 2 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 2 0 0 0 0 - 18 19 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 16 1 0 0 0 0 - 22 17 1 0 0 0 0 - 22 23 1 0 0 0 0 -M END -> -7 - -> - VINA RESULT: 0.0 4.758 7.761 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> -F 9 - -> -0.0 - -> -4.758 - -> -7.761 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 77.3570 72.1000 37.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 - 77.0580 72.5390 35.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.1310 72.0500 35.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 - 74.7950 71.9220 35.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.0650 73.1730 35.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.7570 74.2180 35.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.1070 74.2890 37.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.0050 75.4210 35.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.0620 75.5130 33.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.0940 76.4970 33.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.2070 76.2300 32.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.6690 74.8510 32.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.1090 77.3370 32.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 77.7010 73.7220 35.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 78.6100 73.5740 34.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 79.1980 74.7050 33.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 - 78.8830 75.9700 34.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 77.9720 76.1310 35.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 77.3720 75.0020 35.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 - 80.0950 74.6220 32.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 - 80.0680 75.2210 31.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 - 79.4740 77.0730 33.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 - 80.3870 77.2630 33.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 4 1 0 0 0 0 - 3 2 1 0 0 0 0 - 5 4 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 7 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 19 1 0 0 0 0 - 14 2 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 17 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 20 16 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 17 1 0 0 0 0 -M END -> -8 - -> - VINA RESULT: 0.0 8.908 10.819 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> -F 9 - -> -0.0 - -> -8.908 - -> -10.819 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 67.5200 66.7570 36.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 - 68.4350 67.4800 36.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.0680 67.4870 38.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 - 69.6620 66.2580 38.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.1010 66.3010 38.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.6570 65.6600 37.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.8900 64.7650 36.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.1410 65.8000 36.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.7730 67.0250 37.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.9260 68.1940 36.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.3120 69.3930 36.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.2760 69.7600 37.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.6270 70.4960 35.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.0260 68.5460 36.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.7600 69.9010 36.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.3220 70.8640 35.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.1470 70.4910 34.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.4330 69.1550 34.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.8750 68.1750 34.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.0930 72.2000 35.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 - 69.8050 72.8170 35.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 - 70.6870 71.4480 33.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 - 71.5330 71.8260 33.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 6 1 0 0 0 0 - 8 9 1 0 0 0 0 - 10 11 2 0 0 0 0 - 10 9 1 0 0 0 0 - 11 12 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 15 1 0 0 0 0 - 14 2 1 0 0 0 0 - 16 20 1 0 0 0 0 - 16 15 2 0 0 0 0 - 17 16 1 0 0 0 0 - 18 17 2 0 0 0 0 - 18 19 1 0 0 0 0 - 19 14 2 0 0 0 0 - 20 21 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 17 1 0 0 0 0 -M END -> -9 - -> - VINA RESULT: 0.0 4.989 6.808 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> -F 9 - -> -0.0 - -> -4.989 - -> -6.808 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 69.6610 62.5490 34.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 - 68.6460 63.1800 34.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.4270 62.6880 35.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 - 67.3570 61.8470 36.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.9830 62.7260 37.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.8030 63.1870 38.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.2740 62.8720 38.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.2720 64.0720 39.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.9230 64.7170 39.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.0580 66.1450 38.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.7650 66.6420 37.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.3100 65.8190 36.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.8840 68.1170 37.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.5510 64.6610 34.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.8950 65.2960 33.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.8400 66.6820 33.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.4220 67.4340 34.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.0570 66.8180 35.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.1190 65.4240 35.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.2200 67.3550 32.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 - 67.6940 67.9510 32.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 - 68.3670 68.7980 34.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 - 68.5120 69.3050 35.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 2 1 0 0 0 0 - 14 19 2 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 2 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 2 0 0 0 0 - 18 19 1 0 0 0 0 - 20 16 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 17 1 0 0 0 0 - 22 23 1 0 0 0 0 -M END -> -10 - -> - VINA RESULT: 0.0 6.560 9.146 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> -F 9 - -> -0.0 - -> -6.560 - -> -9.146 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 64.5690 74.0680 34.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 65.5200 73.5610 33.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.7860 74.0370 33.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 - 67.4520 74.2880 34.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.2500 73.0580 35.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.9400 72.1010 36.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.7020 72.1250 37.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.8570 70.9080 36.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.8360 70.6900 35.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.3870 69.6070 34.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.0380 69.7460 32.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.9590 71.0590 32.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.6810 68.5490 32.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.4530 72.2950 33.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.4850 72.2990 31.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.4070 71.0940 30.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.3070 69.8930 31.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.2940 69.8740 33.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.3720 71.0790 33.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.4270 71.0370 29.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 - 64.8760 70.4340 29.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 - 65.2240 68.7150 30.9460 O 0 0 0 0 0 0 0 0 0 0 0 0 - 65.5960 67.9240 31.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 8 1 0 0 0 0 - 6 7 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 19 2 0 0 0 0 - 14 2 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 2 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 2 0 0 0 0 - 18 19 1 0 0 0 0 - 20 16 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 17 1 0 0 0 0 -M END -> -11 - -> - VINA RESULT: 0.0 4.373 7.846 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> -F 9 - -> -0.0 - -> -4.373 - -> -7.846 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 68.3790 62.2270 38.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 - 68.0470 63.3330 37.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.2110 63.6320 36.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 - 65.8940 63.0800 36.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.0130 64.1190 37.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 64.5540 64.1330 38.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 64.8600 63.0640 39.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 63.6610 65.2610 39.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 63.7370 66.5120 38.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 - 64.6410 67.5760 38.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.7940 68.0390 38.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.4420 67.5050 36.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.5520 69.1660 38.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.5420 64.6040 38.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.4840 65.3960 37.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.9290 66.5700 38.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.4410 66.9610 39.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.4940 66.1970 40.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.0360 65.0140 39.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.8510 67.3780 37.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 - 70.9890 68.2770 37.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 - 69.8920 68.1150 39.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 - 69.3270 68.8790 40.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 2 14 1 0 0 0 0 - 3 4 1 0 0 0 0 - 3 2 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 8 1 0 0 0 0 - 6 7 1 0 0 0 0 - 9 10 1 0 0 0 0 - 9 8 1 0 0 0 0 - 11 10 2 0 0 0 0 - 11 13 1 0 0 0 0 - 12 11 1 0 0 0 0 - 14 19 2 0 0 0 0 - 15 16 2 0 0 0 0 - 15 14 1 0 0 0 0 - 16 17 1 0 0 0 0 - 17 22 1 0 0 0 0 - 17 18 2 0 0 0 0 - 19 18 1 0 0 0 0 - 20 21 1 0 0 0 0 - 20 16 1 0 0 0 0 - 22 23 1 0 0 0 0 -M END -> -12 - -> - VINA RESULT: 0.0 5.905 8.469 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> -F 9 - -> -0.0 - -> -5.905 - -> -8.469 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 76.9140 72.9170 30.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 - 76.1800 72.0080 30.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.8370 72.0530 29.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 - 74.3280 73.0260 28.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.1670 72.3360 27.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.9780 72.4390 26.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.2130 73.3010 26.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.6790 71.6760 25.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.7100 70.5060 25.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.4120 69.1770 25.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.4680 68.3600 26.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.8860 68.6780 28.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.1510 67.0180 26.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.6430 70.6260 29.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.3950 69.5790 30.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.8560 68.3040 30.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 77.5470 68.0650 29.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 77.7820 69.0870 28.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 77.3240 70.3750 28.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.6490 67.2470 31.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 - 75.8000 67.0760 31.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 - 78.0010 66.8080 28.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 - 78.2200 66.2160 29.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 9 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 12 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 2 1 0 0 0 0 - 14 15 2 0 0 0 0 - 16 15 1 0 0 0 0 - 16 20 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 19 2 0 0 0 0 - 18 17 1 0 0 0 0 - 19 14 1 0 0 0 0 - 20 21 1 0 0 0 0 - 22 17 1 0 0 0 0 - 22 23 1 0 0 0 0 -M END -> -13 - -> - VINA RESULT: 0.0 12.324 14.703 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> -F 9 - -> -0.0 - -> -12.324 - -> -14.703 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 70.2130 66.7680 44.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 - 70.3180 67.3390 43.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.5710 68.3710 42.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 - 69.5250 69.5490 43.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.5850 70.4750 42.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.7950 70.7160 43.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.2830 70.0710 44.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.7650 71.6910 42.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.4330 71.9720 41.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.2880 71.1770 40.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.8830 70.2210 39.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.4740 69.7080 39.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.8540 69.5650 38.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.3080 66.9740 42.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.9150 66.3020 40.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.8740 65.9680 39.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.2100 66.3040 40.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.6090 66.9860 41.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.6550 67.3290 42.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.5500 65.3080 38.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 - 71.8000 64.4030 38.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 - 74.1440 65.9640 39.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 - 73.9190 65.3530 38.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 5 4 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 7 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 19 1 0 0 0 0 - 14 2 1 0 0 0 0 - 15 14 2 0 0 0 0 - 16 17 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 20 16 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 17 1 0 0 0 0 - 23 22 1 0 0 0 0 -M END -> -14 - -> - VINA RESULT: 0.0 5.481 8.276 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> -F 9 - -> -0.0 - -> -5.481 - -> -8.276 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 71.9210 71.3320 38.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 - 71.1820 70.5140 38.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.1000 70.7580 37.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 70.3070 71.5520 36.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.5350 70.5990 35.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.7170 70.2880 34.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.0360 70.8780 35.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.7870 69.3000 33.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.5400 68.4130 33.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.7440 67.0460 34.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.1200 66.5210 35.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.1360 67.2600 36.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.3790 65.1010 35.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.3270 69.0440 38.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.4500 68.3130 39.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.6280 66.9430 39.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.6590 66.2990 38.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.5210 67.0090 38.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.3540 68.3880 37.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.8090 66.1790 40.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 - 70.1480 65.4820 40.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 - 71.8280 64.9520 38.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 - 72.4600 64.4960 38.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 14 1 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 5 2 0 0 0 0 - 8 6 1 0 0 0 0 - 9 8 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 13 1 0 0 0 0 - 11 12 1 0 0 0 0 - 14 15 2 0 0 0 0 - 15 16 1 0 0 0 0 - 16 20 1 0 0 0 0 - 17 22 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 17 1 0 0 0 0 - 19 18 2 0 0 0 0 - 19 14 1 0 0 0 0 - 20 21 1 0 0 0 0 - 23 22 1 0 0 0 0 -M END -> -15 - -> - VINA RESULT: 0.0 4.529 7.709 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> -F 9 - -> -0.0 - -> -4.529 - -> -7.709 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 66.8220 70.5230 39.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 - 67.2870 71.4470 39.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.9930 72.5020 39.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 - 69.1780 72.2100 40.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.3230 72.2570 39.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.9710 71.2060 38.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.6350 69.7680 39.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.1240 71.4160 37.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.1420 72.8240 37.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.5510 72.8710 35.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.4350 73.5200 35.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.5130 74.2720 36.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.0110 73.5340 34.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.1350 71.6010 37.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.2620 72.5570 37.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.1400 72.6590 35.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.8820 71.8300 34.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.7630 70.8940 35.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.8970 70.7800 36.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.3000 73.5680 35.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 - 64.3960 73.6640 35.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 - 66.7470 71.9370 33.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 - 66.4650 71.1840 33.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 3 1 0 0 0 0 - 2 1 2 0 0 0 0 - 3 4 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 5 2 0 0 0 0 - 8 6 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 2 0 0 0 0 - 11 12 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 2 1 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 2 0 0 0 0 - 17 18 2 0 0 0 0 - 17 16 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 14 2 0 0 0 0 - 20 21 1 0 0 0 0 - 20 16 1 0 0 0 0 - 22 17 1 0 0 0 0 - 23 22 1 0 0 0 0 -M END -> -16 - -> - VINA RESULT: 0.0 2.548 5.281 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> -F 9 - -> -0.0 - -> -2.548 - -> -5.281 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 76.2250 71.7590 42.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 - 75.4720 71.7960 43.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 74.3530 72.5470 43.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 - 73.3400 72.3890 42.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.3650 71.3770 43.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.2640 70.0810 42.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 73.1430 69.4300 41.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.2150 69.1740 43.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.6620 69.7250 44.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.2930 69.0870 46.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.0640 69.6840 47.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.5080 71.1190 47.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.5640 68.9220 48.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.6680 71.0150 44.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.1050 71.6340 46.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.2880 70.8650 47.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.0330 69.4960 47.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.5830 68.8750 46.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 75.3930 69.6370 44.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 76.7170 71.4120 48.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 - 76.2800 71.2330 49.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 - 76.2250 68.7500 48.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 - 76.1110 69.1480 49.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 2 14 1 0 0 0 0 - 4 5 1 0 0 0 0 - 4 3 1 0 0 0 0 - 6 5 2 0 0 0 0 - 6 8 1 0 0 0 0 - 7 6 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 13 1 0 0 0 0 - 12 11 1 0 0 0 0 - 14 15 1 0 0 0 0 - 15 16 2 0 0 0 0 - 16 20 1 0 0 0 0 - 17 16 1 0 0 0 0 - 17 22 1 0 0 0 0 - 18 17 2 0 0 0 0 - 19 14 2 0 0 0 0 - 19 18 1 0 0 0 0 - 20 21 1 0 0 0 0 - 22 23 1 0 0 0 0 -M END -> -17 - -> - VINA RESULT: 0.0 7.043 9.534 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> -F 9 - -> -0.0 - -> -7.043 - -> -9.534 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 68.4670 67.0210 33.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 - 68.5760 68.1670 33.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.5810 69.0040 32.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 - 66.5500 69.2610 33.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.9300 70.5220 34.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.4550 70.6220 35.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.7440 69.4400 36.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.7860 71.9800 36.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.9000 73.0860 35.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.3280 73.3970 34.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.9220 73.2150 33.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.2660 72.5800 32.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.3470 73.6480 33.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.8730 68.8700 32.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.4110 69.0960 31.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.6320 69.7460 31.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.3100 70.1770 32.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.7790 69.9780 33.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.5510 69.3250 34.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.2080 69.9870 30.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 - 72.7700 70.7390 30.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 - 73.5140 70.8090 32.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 - 73.7790 71.1540 31.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 8 1 0 0 0 0 - 6 7 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 2 1 0 0 0 0 - 14 19 2 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 2 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 2 0 0 0 0 - 18 19 1 0 0 0 0 - 20 16 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 17 1 0 0 0 0 - 23 22 1 0 0 0 0 -M END -> -18 - -> - VINA RESULT: 0.0 5.414 7.921 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> -F 9 - -> -0.0 - -> -5.414 - -> -7.921 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 72.4550 68.4360 43.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 - 72.1360 67.7640 42.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.9140 66.9010 41.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 - 73.5290 65.8430 42.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 72.6240 64.6510 42.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.7760 64.1820 43.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 71.6070 64.8030 44.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.9200 62.9520 43.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.7870 62.6290 41.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.4870 63.1120 41.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.3180 64.0570 40.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.4270 64.8750 39.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.9500 64.3800 39.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.7900 67.7920 41.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.5780 68.4320 40.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.3020 68.4460 40.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.2460 67.8250 40.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.4470 67.1720 41.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.7260 67.1490 42.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.0340 69.0590 38.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 - 69.6860 69.1230 38.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 - 66.9940 67.8520 40.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 - 66.5970 68.6840 39.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 2 0 0 0 0 - 3 2 1 0 0 0 0 - 3 4 1 0 0 0 0 - 5 4 1 0 0 0 0 - 5 6 2 0 0 0 0 - 6 7 1 0 0 0 0 - 8 6 1 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 11 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 2 1 0 0 0 0 - 14 19 2 0 0 0 0 - 15 14 1 0 0 0 0 - 16 15 2 0 0 0 0 - 16 17 1 0 0 0 0 - 17 18 2 0 0 0 0 - 18 19 1 0 0 0 0 - 20 16 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 17 1 0 0 0 0 - 23 22 1 0 0 0 0 -M END -> -19 - -> - VINA RESULT: 0.0 5.737 8.627 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> -F 9 - -> -0.0 - -> -5.737 - -> -8.627 - -$$$$ -./output1.dat - OpenBabel06171915303D - - 23 23 0 0 0 0 0 0 0 0999 V2000 - 66.6420 67.4990 40.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 - 66.8380 68.6440 40.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.8530 69.1000 41.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 - 69.1820 68.8470 40.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.6150 70.0630 40.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.6800 70.1970 38.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 69.3200 69.1030 37.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.1450 71.5000 38.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 70.0730 72.6890 39.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 68.8480 73.5420 38.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.8250 73.7350 39.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 67.6850 73.0530 41.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 66.7000 74.6830 39.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.9480 69.7870 40.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.0990 70.3450 41.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 64.2740 71.4040 40.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 64.2960 71.9130 39.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.1460 71.3820 38.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 65.9820 70.3160 38.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 63.4210 71.9850 41.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 - 62.7920 72.6460 41.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 - 63.4750 72.9500 39.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 - 62.7330 72.7990 38.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 - 4 3 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 6 1 0 0 0 0 - 8 6 1 0 0 0 0 - 8 9 1 0 0 0 0 - 10 9 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 12 1 0 0 0 0 - 13 11 1 0 0 0 0 - 14 2 1 0 0 0 0 - 14 15 2 0 0 0 0 - 16 15 1 0 0 0 0 - 16 20 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 19 2 0 0 0 0 - 18 17 1 0 0 0 0 - 19 14 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 17 1 0 0 0 0 - 23 22 1 0 0 0 0 -M END -> -20 - -> - VINA RESULT: 0.0 2.715 4.755 - 9 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_2 and O_3 - 2 A between atoms: C_2 and C_14 - 3 A between atoms: O_3 and C_4 - 4 A between atoms: C_4 and C_5 - 5 A between atoms: C_6 and C_8 - 6 A between atoms: C_8 and C_9 - 7 A between atoms: C_9 and C_10 - 8 A between atoms: C_16 and O_17 - 9 A between atoms: C_19 and O_20 - -> -F 9 - -> -0.0 - -> -2.715 - -> -4.755 - -$$$$ diff -r 0ae768a0e5c0 -r 7b2f205b3f68 test-data/box.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/box.txt Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,7 @@ + +size_x = 18.768 +size_y = 10.205999999999996 +size_z = 15.521999999999991 +center_x = 36.454 +center_y = -43.608000000000004 +center_z = 75.176 diff -r 0ae768a0e5c0 -r 7b2f205b3f68 test-data/config_complexo_dm.txt --- a/test-data/config_complexo_dm.txt Wed Jun 19 06:43:41 2019 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,11 +0,0 @@ -size_x = 20.00 -size_y = 18.40 -size_z = 23.60 -center_x = 70.92 -center_y = 70.57 -center_z = 36.86 -num_modes = 9999 -energy_range = 9999 -exhaustiveness = 10 -cpu = 4 -seed = 1 \ No newline at end of file diff -r 0ae768a0e5c0 -r 7b2f205b3f68 test-data/input_ligand.pdbqt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/input_ligand.pdbqt Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,39 @@ +REMARK Name = +REMARK 5 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C_1 and C_8 +REMARK 2 A between atoms: C_2 and C_13 +REMARK 3 A between atoms: C_8 and C_9 +REMARK 4 A between atoms: C_8 and O_18 +REMARK 5 A between atoms: C_10 and O_18 +REMARK x y z vdW Elec q Type +REMARK _______ _______ _______ _____ _____ ______ ____ +ROOT +ATOM 1 C UNL 1 32.005 -44.916 74.336 0.00 0.00 +0.121 A +ATOM 2 C UNL 1 32.549 -44.128 75.349 0.00 0.00 +0.046 A +ATOM 3 C UNL 1 33.923 -44.093 75.533 0.00 0.00 +0.012 A +ATOM 4 C UNL 1 34.786 -44.839 74.720 0.00 0.00 -0.018 A +ATOM 5 C UNL 1 34.208 -45.623 73.711 0.00 0.00 +0.012 A +ATOM 6 C UNL 1 32.837 -45.668 73.510 0.00 0.00 +0.046 A +ENDROOT +BRANCH 4 7 +ATOM 7 C UNL 1 36.265 -44.807 74.914 0.00 0.00 -0.018 A +ATOM 8 C UNL 1 36.840 -44.968 76.179 0.00 0.00 +0.008 A +ATOM 9 C UNL 1 38.220 -44.942 76.345 0.00 0.00 +0.001 A +ATOM 10 C UNL 1 39.053 -44.765 75.258 0.00 0.00 +0.000 A +ATOM 11 C UNL 1 38.505 -44.603 73.996 0.00 0.00 +0.001 A +ATOM 12 C UNL 1 37.126 -44.628 73.827 0.00 0.00 +0.008 A +ENDBRANCH 4 7 +BRANCH 1 13 +ATOM 13 O UNL 1 30.638 -44.943 74.167 0.00 0.00 -0.483 OA +BRANCH 13 15 +ATOM 14 C UNL 1 29.070 -43.224 73.766 0.00 0.00 +0.058 C +ATOM 15 C UNL 1 30.063 -44.175 73.116 0.00 0.00 +0.216 C +BRANCH 15 16 +ATOM 16 C UNL 1 29.431 -45.148 72.125 0.00 0.00 +0.082 C +ATOM 17 O UNL 1 28.191 -45.276 72.149 0.00 0.00 -0.546 OA +ATOM 18 O UNL 1 30.205 -45.764 71.367 0.00 0.00 -0.546 OA +ENDBRANCH 15 16 +ENDBRANCH 13 15 +ENDBRANCH 1 13 +TORSDOF 4 diff -r 0ae768a0e5c0 -r 7b2f205b3f68 test-data/input_ligands.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/input_ligands.sdf Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,190 @@ + + OpenBabel06051719483D + + 18 19 0 0 0 0 2 V2000 + 29.0700 -43.2240 73.7660 C 0 0 0 0 0 + 36.2650 -44.8070 74.9140 C 0 0 0 0 0 + 37.1260 -44.6280 73.8270 C 0 0 0 0 0 + 38.5050 -44.6030 73.9960 C 0 0 0 0 0 + 39.0530 -44.7650 75.2580 C 0 0 0 0 0 + 38.2200 -44.9420 76.3450 C 0 0 0 0 0 + 36.8400 -44.9680 76.1790 C 0 0 0 0 0 + 30.0630 -44.1750 73.1160 C 0 0 0 0 0 + 29.4310 -45.1480 72.1250 C 0 0 0 0 0 + 32.0050 -44.9160 74.3360 C 0 0 0 0 0 + 32.8370 -45.6680 73.5100 C 0 0 0 0 0 + 34.2080 -45.6230 73.7110 C 0 0 0 0 0 + 34.7860 -44.8390 74.7200 C 0 0 0 0 0 + 33.9230 -44.0930 75.5330 C 0 0 0 0 0 + 32.5490 -44.1280 75.3490 C 0 0 0 0 0 + 30.2050 -45.7640 71.3670 O 0 0 0 0 0 + 28.1910 -45.2760 72.1490 O 0 0 0 0 0 + 30.6380 -44.9430 74.1670 O 0 0 0 0 0 + 1 8 1 0 0 0 + 2 3 2 0 0 0 + 2 7 1 0 0 0 + 2 13 1 0 0 0 + 3 4 1 0 0 0 + 4 5 2 0 0 0 + 5 6 1 0 0 0 + 6 7 2 0 0 0 + 8 9 1 0 0 0 + 8 18 1 0 0 0 + 9 16 2 0 0 0 + 9 17 1 0 0 0 + 10 11 2 0 0 0 + 10 15 1 0 0 0 + 10 18 1 0 0 0 + 11 12 1 0 0 0 + 12 13 2 0 0 0 + 13 14 1 0 0 0 + 14 15 2 0 0 0 +M CHG 1 17 -1 +M END +$$$$ + + OpenBabel06051719493D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 43.8380 -40.5050 75.5450 C 0 0 0 0 0 + 37.8220 -44.0850 71.6600 C 0 0 0 0 0 + 37.5780 -43.4290 69.4150 C 0 0 0 0 0 + 40.3050 -44.0100 74.8240 C 0 0 0 0 0 + 42.7750 -41.1180 74.6630 C 0 0 0 0 0 + 42.0430 -42.2190 75.0860 C 0 0 0 0 0 + 41.0610 -42.8130 74.2970 C 0 0 0 0 0 + 40.8220 -42.2590 73.0290 C 0 0 0 0 0 + 41.5460 -41.1500 72.5640 C 0 0 0 0 0 + 42.5160 -40.6050 73.4010 C 0 0 0 0 0 + 41.3160 -40.5470 71.2050 C 0 0 0 0 0 + 38.5590 -43.1100 72.5360 C 0 0 0 0 0 + 39.8270 -42.8380 72.1770 N 0 0 0 0 0 + 37.9900 -42.6530 73.5190 O 0 0 0 0 0 + 38.3500 -44.1660 70.3600 O 0 0 0 0 0 + 1 5 1 0 0 0 + 2 12 1 0 0 0 + 2 15 1 0 0 0 + 3 15 1 0 0 0 + 4 7 1 0 0 0 + 5 6 2 0 0 0 + 5 10 1 0 0 0 + 6 7 1 0 0 0 + 7 8 2 0 0 0 + 8 9 1 0 0 0 + 8 13 1 0 0 0 + 9 10 2 0 0 0 + 9 11 1 0 0 0 + 12 13 1 0 0 0 + 12 14 2 0 0 0 +M END +$$$$ + + OpenBabel06051719503D + + 15 15 0 0 0 0 2 V2000 + 30.4200 -44.6760 75.3810 C 0 0 0 0 0 + 34.1940 -44.4600 79.0210 C 0 0 0 0 0 + 32.8220 -44.8070 75.5180 C 0 0 0 0 0 + 32.9030 -44.5470 76.8690 C 0 0 0 0 0 + 34.1120 -44.7350 77.5380 C 0 0 0 0 0 + 35.2440 -45.1700 76.8480 C 0 0 0 0 0 + 35.1680 -45.4350 75.4980 C 0 0 0 0 0 + 33.9580 -45.2430 74.8220 C 0 0 0 0 0 + 33.3100 -46.7470 73.1260 C 0 0 0 0 0 + 37.3690 -46.4220 75.2800 C 0 0 0 0 0 + 31.6970 -44.6680 74.7450 O 0 0 0 0 0 + 33.8850 -45.4900 73.4700 O 0 0 0 0 0 + 36.2050 -45.8370 74.6970 O 0 0 0 0 0 + 35.2420 -43.9560 79.4700 O 0 0 0 0 0 + 33.2140 -44.7540 79.7160 O 0 0 0 0 0 + 1 11 1 0 0 0 + 2 5 1 0 0 0 + 2 14 2 0 0 0 + 2 15 1 0 0 0 + 3 4 2 0 0 0 + 3 8 1 0 0 0 + 3 11 1 0 0 0 + 4 5 1 0 0 0 + 5 6 2 0 0 0 + 6 7 1 0 0 0 + 7 8 2 0 0 0 + 7 13 1 0 0 0 + 8 12 1 0 0 0 + 9 12 1 0 0 0 + 10 13 1 0 0 0 +M CHG 1 15 -1 +M END +$$$$ + + OpenBabel06051719513D + + 14 14 0 0 0 0 2 V2000 + 38.2930 -46.7110 80.9370 C 0 0 0 0 0 + 36.9850 -45.5210 75.2940 C 0 0 0 0 0 + 38.8660 -45.6010 80.0750 C 0 0 0 0 0 + 37.8540 -45.1340 79.0500 C 0 0 0 0 0 + 38.3500 -44.0300 76.8380 C 0 0 0 0 0 + 37.0480 -44.5100 76.2540 C 0 0 0 0 0 + 35.8360 -43.9670 76.6710 C 0 0 0 0 0 + 34.6180 -44.3960 76.1610 C 0 0 0 0 0 + 34.6010 -45.3970 75.2120 C 0 0 0 0 0 + 35.7770 -45.9630 74.7700 C 0 0 0 0 0 + 38.2970 -43.9040 78.3260 N 0 0 0 0 0 + 39.3030 -44.5290 80.9000 O 0 0 0 0 0 + 38.4490 -46.2630 74.7020 Cl 0 0 0 0 0 + 35.8410 -42.7060 77.8780 Cl 0 0 0 0 0 + 1 3 1 0 0 0 + 2 6 2 0 0 0 + 2 10 1 0 0 0 + 2 13 1 0 0 0 + 3 4 1 0 0 0 + 3 12 1 0 0 0 + 4 11 1 0 0 0 + 5 6 1 0 0 0 + 5 11 1 0 0 0 + 6 7 1 0 0 0 + 7 8 2 0 0 0 + 7 14 1 0 0 0 + 8 9 1 0 0 0 + 9 10 2 0 0 0 +M CHG 1 11 1 +M END +$$$$ + + OpenBabel06051719513D + + 15 17 0 0 0 0 0 0 0 0999 V2000 + 29.2630 -45.1730 73.8460 C 0 0 0 0 0 + 37.5430 -46.6210 74.5090 C 0 0 0 0 0 + 38.7930 -46.0820 74.2450 C 0 0 0 0 0 + 30.3800 -44.8860 74.6890 C 0 0 0 0 0 + 31.5430 -45.3560 74.1430 C 0 0 0 0 0 + 29.5870 -45.8960 72.7630 C 0 0 0 0 0 + 32.8720 -45.3610 74.7260 C 0 0 0 0 0 + 33.2370 -45.1090 76.0240 C 0 0 0 0 0 + 34.5780 -45.4470 76.2870 C 0 0 0 0 0 + 35.3120 -45.5650 75.1170 C 0 0 0 0 0 + 36.7240 -45.5570 74.8040 C 0 0 0 0 0 + 38.7610 -44.7530 74.3540 N 0 0 0 0 0 + 37.4840 -44.4410 74.6930 N 0 0 0 0 0 + 31.2660 -45.9980 72.5700 S 0 0 0 0 0 + 34.2600 -45.7390 73.7630 S 0 0 0 0 0 + 1 4 1 0 0 0 + 1 6 2 0 0 0 + 2 3 1 0 0 0 + 2 11 2 0 0 0 + 3 12 2 0 0 0 + 4 5 2 0 0 0 + 5 7 1 0 0 0 + 5 14 1 0 0 0 + 6 14 1 0 0 0 + 7 8 2 0 0 0 + 7 15 1 0 0 0 + 8 9 1 0 0 0 + 9 10 2 0 0 0 + 10 11 1 0 0 0 + 10 15 1 0 0 0 + 11 13 1 0 0 0 + 12 13 1 0 0 0 +M END +$$$$ diff -r 0ae768a0e5c0 -r 7b2f205b3f68 test-data/ligand1_docked.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand1_docked.sdf Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,639 @@ += + OpenBabel09021916083D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.9000 -44.6750 75.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6880 -44.2080 75.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5200 -44.3960 75.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5270 -45.0480 73.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7620 -45.5050 73.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9390 -45.3290 74.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2740 -45.2520 73.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2120 -46.1670 72.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0360 -46.3510 71.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8990 -45.6380 71.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9370 -44.7260 72.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1110 -44.5390 73.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0530 -44.4790 76.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.3930 -44.6860 76.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2720 -44.2530 75.4010 C 0 0 2 0 0 0 0 0 0 0 0 0 + 37.3200 -42.7760 75.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7140 -42.4870 73.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9750 -41.9560 75.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 13 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 12 1 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> +1 + +> + VINA RESULT: -6.3 0.000 0.000 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-6.3 + +> +0.000 + +> +0.000 + +$$$$ += + OpenBabel09021916083D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.9890 -44.7290 75.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7740 -44.3230 75.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5980 -44.5060 75.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6020 -45.0920 73.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8400 -45.4880 73.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0250 -45.3160 74.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3410 -45.2900 73.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1700 -44.5940 73.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0040 -44.7840 72.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9810 -45.6590 71.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1290 -46.3590 71.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2960 -46.1720 72.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.1480 -44.5380 76.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.4940 -44.7080 76.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3560 -44.2790 75.3520 C 0 0 2 0 0 0 0 0 0 0 0 0 + 37.3740 -42.7950 74.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0060 -41.9850 75.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7410 -42.4950 73.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 13 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 4 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> +2 + +> + VINA RESULT: -6.3 0.098 1.351 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-6.3 + +> +0.098 + +> +1.351 + +$$$$ += + OpenBabel09021916083D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 31.4230 -45.1380 73.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7570 -44.3390 74.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0620 -44.3190 75.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0630 -45.0910 74.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6960 -45.8850 73.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3970 -45.9160 73.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4700 -45.0750 75.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9310 -44.0690 75.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2420 -44.0690 76.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.1150 -45.0730 76.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.6800 -46.0790 75.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3700 -46.0810 74.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1210 -45.1500 73.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.3430 -43.3440 71.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.8600 -44.7730 71.8390 C 0 0 2 0 0 0 0 0 0 0 0 0 + 28.8640 -45.7760 71.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.2180 -45.4370 70.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.7530 -46.8660 71.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 1 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 7 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> +3 + +> + VINA RESULT: -5.7 3.624 7.224 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-5.7 + +> +3.624 + +> +7.224 + +$$$$ += + OpenBabel09021916083D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 31.4630 -45.3720 73.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4550 -46.2290 73.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7430 -46.1410 73.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0760 -45.2020 74.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0570 -44.3520 75.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7630 -44.4280 74.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4600 -45.1010 75.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4440 -46.0410 74.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7320 -45.9320 75.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0680 -44.8840 76.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1090 -43.9410 76.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8200 -44.0480 75.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1890 -45.4690 73.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.3890 -44.4000 71.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.8690 -44.7380 71.8720 C 0 0 2 0 0 0 0 0 0 0 0 0 + 30.2370 -45.6090 70.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7290 -46.7460 70.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.0380 -45.1270 69.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> +4 + +> + VINA RESULT: -5.7 3.358 7.047 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-5.7 + +> +3.358 + +> +7.047 + +$$$$ += + OpenBabel09021916083D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.8300 -45.0340 75.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7490 -44.4320 76.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4970 -44.4470 75.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2910 -45.0560 74.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3980 -45.6510 73.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6560 -45.6490 74.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9470 -45.0740 73.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9600 -44.1410 74.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7140 -44.1650 73.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4290 -45.1090 72.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3910 -46.0430 72.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6370 -46.0220 72.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0680 -45.0090 76.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3190 -42.7990 75.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0480 -44.0980 75.7260 C 0 0 2 0 0 0 0 0 0 0 0 0 + 38.7110 -44.7390 74.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7490 -44.0760 73.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 39.1570 -45.8930 74.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 1 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 4 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> +5 + +> + VINA RESULT: -5.6 1.306 2.024 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-5.6 + +> +1.306 + +> +2.024 + +$$$$ += + OpenBabel09021916083D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.3500 -44.6860 75.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6310 -45.1070 74.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2600 -44.9060 74.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5720 -44.2870 75.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3230 -43.8760 76.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6950 -44.0660 76.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.0970 -44.0690 75.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4150 -43.9690 74.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0400 -43.7730 74.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.3160 -43.6810 75.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9710 -43.7770 76.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3460 -43.9730 76.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.7110 -44.8950 75.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.5990 -45.5620 74.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.4950 -44.5230 74.5590 C 0 0 2 0 0 0 0 0 0 0 0 0 + 38.0030 -43.1040 74.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1970 -42.1660 74.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 39.2020 -42.9800 75.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 6 2 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 7 4 1 0 0 0 0 + 7 12 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> +6 + +> + VINA RESULT: -5.6 1.752 2.598 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-5.6 + +> +1.752 + +> +2.598 + +$$$$ += + OpenBabel09021916083D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 32.1440 -44.8920 74.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7730 -44.3650 75.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1560 -44.3910 75.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9450 -44.9420 74.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2830 -45.4660 73.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9010 -45.4450 73.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4330 -44.9750 74.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1490 -46.1670 74.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.5370 -46.1830 74.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.2380 -45.0160 75.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.5490 -43.8230 75.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1620 -43.8040 75.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.7690 -44.8610 74.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8760 -43.5400 75.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1310 -43.6400 74.1560 C 0 0 2 0 0 0 0 0 0 0 0 0 + 29.8570 -43.6840 72.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6580 -43.0940 71.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8370 -44.2960 72.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 1 1 0 0 0 0 + 7 12 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 16 1 0 0 0 0 +M END +> +7 + +> + VINA RESULT: -5.4 3.080 6.787 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-5.4 + +> +3.080 + +> +6.787 + +$$$$ += + OpenBabel09021916083D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.0370 -44.1480 76.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8450 -43.4300 76.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7400 -42.3700 77.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8120 -42.0010 78.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9960 -42.7430 78.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1210 -43.8040 77.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7050 -40.8620 79.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4630 -40.3800 79.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3780 -39.3220 80.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5230 -38.7310 81.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7630 -39.1920 80.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8520 -40.2490 79.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1250 -45.2010 75.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6370 -45.8600 73.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4770 -44.9310 74.4800 C 0 0 2 0 0 0 0 0 0 0 0 0 + 35.9810 -45.1500 74.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4560 -46.2100 74.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6360 -44.2400 73.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> +8 + +> + VINA RESULT: -5.1 4.107 6.896 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-5.1 + +> +4.107 + +> +6.896 + +$$$$ += + OpenBabel09021916083D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.8450 -42.2310 77.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0840 -42.9180 78.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5460 -42.2360 79.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7510 -40.8600 79.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.5220 -40.1980 78.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0650 -40.8630 77.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1760 -40.1210 80.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8090 -40.1720 80.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2870 -39.4820 81.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1130 -38.7390 82.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4700 -38.6740 82.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9940 -39.3620 81.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3760 -42.9230 76.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.2250 -44.3750 76.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.7070 -44.2960 76.1830 C 0 0 2 0 0 0 0 0 0 0 0 0 + 36.0740 -45.0710 75.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5290 -46.2040 74.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1520 -44.5080 74.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 15 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> +9 + +> + VINA RESULT: -5.1 4.937 7.596 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-5.1 + +> +4.937 + +> +7.596 + +$$$$ diff -r 0ae768a0e5c0 -r 7b2f205b3f68 test-data/ligand2_docked.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand2_docked.sdf Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,612 @@ += + OpenBabel09021916093D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 30.7270 -43.7450 76.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2320 -43.8770 76.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9030 -44.5770 75.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2880 -44.7130 75.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9550 -45.4820 74.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0120 -44.1090 76.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3700 -43.3850 77.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1200 -42.7180 78.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9820 -43.2890 77.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4390 -44.2310 76.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 + 36.8300 -44.9440 76.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2890 -43.4500 75.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0090 -42.3660 75.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6760 -43.9990 75.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7980 -44.7930 74.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6010 -46.1780 74.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 9 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 +M END +> +1 + +> + VINA RESULT: -4.9 0.000 0.000 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_5 + 2 A between atoms: C_2 and C_12 + 3 A between atoms: C_2 and O_15 + 4 A between atoms: C_3 and O_15 + 5 A between atoms: C_4 and C_7 + 6 A between atoms: C_8 and N_13 + 7 A between atoms: C_9 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 3 + +> +-4.9 + +> +0.000 + +> +0.000 + +$$$$ += + OpenBabel09021916093D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 30.7330 -43.6060 76.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2340 -43.7750 76.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0410 -43.2270 77.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4260 -43.3690 77.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2450 -42.7520 78.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0040 -44.0990 76.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2200 -44.6770 75.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8090 -45.4740 74.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8400 -44.4960 75.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4270 -44.2630 76.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 36.8070 -45.0000 76.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2860 -43.4900 75.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0290 -42.3860 75.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6520 -44.0730 75.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7120 -44.8940 74.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.5590 -46.2750 74.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 4 2 0 0 0 0 + 7 9 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 2 1 0 0 0 0 + 10 6 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 14 1 0 0 0 0 +M END +> +2 + +> + VINA RESULT: -4.9 0.118 2.246 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_5 + 2 A between atoms: C_2 and C_12 + 3 A between atoms: C_2 and O_15 + 4 A between atoms: C_3 and O_15 + 5 A between atoms: C_4 and C_7 + 6 A between atoms: C_8 and N_13 + 7 A between atoms: C_9 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 3 + +> +-4.9 + +> +0.118 + +> +2.246 + +$$$$ += + OpenBabel09021916093D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 38.0110 -46.2540 74.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6410 -45.6700 75.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3810 -44.9390 76.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1300 -44.3850 76.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9150 -43.6000 77.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1140 -44.5800 75.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3400 -45.3070 74.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2700 -45.5280 73.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6120 -45.8370 74.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8230 -44.0090 75.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7200 -43.0420 75.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7400 -44.6890 76.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7580 -45.8050 76.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4150 -44.0110 75.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3610 -43.2680 74.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.8410 -44.0280 73.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 4 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 2 0 0 0 0 + 9 2 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 +M END +> +3 + +> + VINA RESULT: -4.9 2.960 5.795 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_5 + 2 A between atoms: C_2 and C_12 + 3 A between atoms: C_2 and O_15 + 4 A between atoms: C_3 and O_15 + 5 A between atoms: C_4 and C_7 + 6 A between atoms: C_8 and N_13 + 7 A between atoms: C_9 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 3 + +> +-4.9 + +> +2.960 + +> +5.795 + +$$$$ += + OpenBabel09021916093D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 37.9950 -46.2420 74.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6310 -45.6410 75.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6040 -45.8070 74.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3360 -45.2680 74.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2650 -45.4860 73.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1090 -44.5430 75.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1210 -44.3610 76.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9070 -43.5920 77.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3670 -44.9230 76.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8080 -43.9900 75.7470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6920 -43.0240 75.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7290 -44.6830 76.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7570 -45.7970 76.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3970 -44.0250 75.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3400 -43.3070 74.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7270 -44.0560 73.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 9 2 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 14 12 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 +M END +> +4 + +> + VINA RESULT: -4.8 2.958 5.379 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_5 + 2 A between atoms: C_2 and C_12 + 3 A between atoms: C_2 and O_15 + 4 A between atoms: C_3 and O_15 + 5 A between atoms: C_4 and C_7 + 6 A between atoms: C_8 and N_13 + 7 A between atoms: C_9 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 3 + +> +-4.8 + +> +2.958 + +> +5.379 + +$$$$ += + OpenBabel09021916093D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 38.0500 -44.6890 74.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6310 -44.7300 74.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6330 -45.3790 74.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3180 -45.4370 74.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2830 -46.1590 73.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0140 -44.8170 75.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9980 -44.1580 76.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7050 -43.4880 77.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2940 -44.1340 75.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6670 -44.8760 76.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4200 -45.6500 76.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7140 -43.9580 75.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7570 -43.1100 75.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.5300 -43.9780 76.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1410 -42.6970 77.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9190 -42.2320 78.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 9 2 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> +5 + +> + VINA RESULT: -4.5 2.763 5.379 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_5 + 2 A between atoms: C_2 and C_12 + 3 A between atoms: C_2 and O_15 + 4 A between atoms: C_3 and O_15 + 5 A between atoms: C_4 and C_7 + 6 A between atoms: C_8 and N_13 + 7 A between atoms: C_9 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 3 + +> +-4.5 + +> +2.763 + +> +5.379 + +$$$$ += + OpenBabel09021916093D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 33.2740 -46.1140 73.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2350 -45.2530 74.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0270 -44.8930 75.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9590 -44.1040 76.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6150 -43.7500 76.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1640 -43.6750 76.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4080 -44.0260 76.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7220 -43.5880 76.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4060 -44.8150 75.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1120 -42.8710 78.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0600 -43.3400 78.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1290 -41.5260 78.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9030 -40.7970 77.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4950 -40.8990 79.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3180 -39.7680 79.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.5320 -39.8880 80.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 2 0 0 0 0 + 6 10 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 2 0 0 0 0 + 10 12 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> +6 + +> + VINA RESULT: -4.4 3.106 4.850 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_5 + 2 A between atoms: C_2 and C_12 + 3 A between atoms: C_2 and O_15 + 4 A between atoms: C_3 and O_15 + 5 A between atoms: C_4 and C_7 + 6 A between atoms: C_8 and N_13 + 7 A between atoms: C_9 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 3 + +> +-4.4 + +> +3.106 + +> +4.850 + +$$$$ += + OpenBabel09021916093D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 37.4790 -45.2240 74.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.1180 -45.0510 74.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9750 -44.3800 76.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7340 -44.2020 76.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6480 -43.4610 77.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6030 -44.7210 75.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7050 -45.3990 74.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5070 -45.9630 74.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9750 -45.5460 74.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3180 -44.5390 76.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9880 -45.2570 77.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.5250 -43.4650 76.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6380 -42.6370 75.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4470 -43.2750 77.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4060 -41.9700 77.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3500 -41.7760 79.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 10 1 0 0 0 0 + 6 4 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 2 0 0 0 0 + 9 2 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 12 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> +7 + +> + VINA RESULT: -4.4 2.847 5.816 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_5 + 2 A between atoms: C_2 and C_12 + 3 A between atoms: C_2 and O_15 + 4 A between atoms: C_3 and O_15 + 5 A between atoms: C_4 and C_7 + 6 A between atoms: C_8 and N_13 + 7 A between atoms: C_9 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 3 + +> +-4.4 + +> +2.847 + +> +5.816 + +$$$$ += + OpenBabel09021916093D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 29.2690 -46.5680 70.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.9950 -45.8610 71.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2800 -46.2360 72.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9750 -45.6010 73.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3680 -46.0550 73.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3390 -44.5460 73.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0420 -44.1320 73.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.3330 -42.9960 74.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4010 -44.8100 72.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0440 -43.8770 74.8450 N 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6940 -43.1840 74.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.8900 -44.1170 76.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3600 -45.1120 76.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3840 -43.0420 77.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0560 -41.7460 76.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0630 -40.8000 77.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 2 0 0 0 0 + 6 10 1 0 0 0 0 + 7 6 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 2 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 15 14 1 0 0 0 0 + 15 16 1 0 0 0 0 +M END +> +8 + +> + VINA RESULT: -4.3 3.964 5.892 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_5 + 2 A between atoms: C_2 and C_12 + 3 A between atoms: C_2 and O_15 + 4 A between atoms: C_3 and O_15 + 5 A between atoms: C_4 and C_7 + 6 A between atoms: C_8 and N_13 + 7 A between atoms: C_9 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 3 + +> +-4.3 + +> +3.964 + +> +5.892 + +$$$$ += + OpenBabel09021916093D + + 16 16 0 0 0 0 0 0 0 0999 V2000 + 36.2810 -45.5880 74.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7970 -45.3090 74.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0060 -45.8780 73.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6360 -45.6430 73.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.8340 -46.2940 72.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0540 -44.8050 74.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8200 -44.2170 75.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2240 -43.3170 76.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1850 -44.4900 75.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6450 -44.5600 74.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0630 -45.1230 75.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0510 -43.6230 73.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.5710 -43.0480 72.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6490 -43.2470 74.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.7000 -44.2290 73.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.2950 -44.1460 72.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 9 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 6 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 10 6 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 12 2 0 0 0 0 + 15 14 1 0 0 0 0 + 16 15 1 0 0 0 0 +M END +> +9 + +> + VINA RESULT: -4.3 3.971 6.363 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_5 + 2 A between atoms: C_2 and C_12 + 3 A between atoms: C_2 and O_15 + 4 A between atoms: C_3 and O_15 + 5 A between atoms: C_4 and C_7 + 6 A between atoms: C_8 and N_13 + 7 A between atoms: C_9 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 3 + +> +-4.3 + +> +3.971 + +> +6.363 + +$$$$ diff -r 0ae768a0e5c0 -r 7b2f205b3f68 test-data/ligand3_docked.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand3_docked.sdf Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,594 @@ += + OpenBabel09021916093D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 35.5160 -44.1770 76.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5400 -44.3480 75.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8770 -44.9300 74.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.1800 -45.3120 74.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1490 -45.1400 75.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.8160 -44.5650 76.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.5720 -45.5740 74.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.4810 -44.8440 75.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7610 -46.6440 74.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.3170 -42.2230 77.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0570 -43.6050 77.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2440 -43.9490 75.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4200 -44.9350 76.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8380 -45.0140 73.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1260 -46.2430 73.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 1 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 3 1 0 0 0 0 + 15 14 1 0 0 0 0 +M END +> +1 + +> + VINA RESULT: -4.7 0.000 0.000 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and O_11 + 2 A between atoms: C_2 and C_5 + 3 A between atoms: C_3 and O_11 + 4 A between atoms: C_7 and O_13 + 5 A between atoms: C_8 and O_12 + 6 A between atoms: C_9 and O_12 + 7 A between atoms: C_10 and O_13 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-4.7 + +> +0.000 + +> +0.000 + +$$$$ += + OpenBabel09021916093D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 34.4290 -45.2520 74.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1990 -44.7310 75.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2630 -44.2340 76.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5440 -44.2810 76.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.7700 -44.8010 74.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7120 -45.2930 74.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.1730 -44.8380 74.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6020 -43.8130 73.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.8260 -45.8920 74.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8550 -44.9990 72.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3040 -45.6970 73.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9220 -44.7010 76.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2040 -43.5000 76.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9060 -43.7790 77.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2090 -42.4370 78.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 14 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 1 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 1 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> +2 + +> + VINA RESULT: -4.5 0.957 3.283 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and O_11 + 2 A between atoms: C_2 and C_5 + 3 A between atoms: C_3 and O_11 + 4 A between atoms: C_7 and O_13 + 5 A between atoms: C_8 and O_12 + 6 A between atoms: C_9 and O_12 + 7 A between atoms: C_10 and O_13 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-4.5 + +> +0.957 + +> +3.283 + +$$$$ += + OpenBabel09021916093D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 34.9310 -45.2610 74.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3050 -44.6220 75.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9790 -44.1880 75.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3000 -44.3700 74.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9260 -45.0050 73.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2450 -45.4440 73.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1730 -45.2170 72.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4430 -46.2120 72.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3220 -44.3810 71.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2740 -45.0460 74.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2260 -45.6480 75.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9910 -44.4250 77.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7130 -43.1990 77.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4960 -43.5570 76.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4160 -42.6320 76.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 2 2 0 0 0 0 + 2 12 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 1 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 15 14 1 0 0 0 0 +M END +> +3 + +> + VINA RESULT: -4.3 1.776 4.779 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and O_11 + 2 A between atoms: C_2 and C_5 + 3 A between atoms: C_3 and O_11 + 4 A between atoms: C_7 and O_13 + 5 A between atoms: C_8 and O_12 + 6 A between atoms: C_9 and O_12 + 7 A between atoms: C_10 and O_13 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-4.3 + +> +1.776 + +> +4.779 + +$$$$ += + OpenBabel09021916093D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 35.5220 -43.9880 76.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6340 -44.1120 75.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5070 -44.7340 74.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2870 -45.2460 73.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1820 -45.1230 74.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3030 -44.5000 75.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8420 -45.6720 74.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8360 -46.6030 73.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.8130 -45.1630 74.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6890 -42.7460 78.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7740 -43.3510 77.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8560 -43.6160 75.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7430 -44.5870 76.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.6750 -44.8130 73.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.9300 -43.8820 72.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 1 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 3 1 0 0 0 0 + 15 14 1 0 0 0 0 +M END +> +4 + +> + VINA RESULT: -4.2 1.517 4.201 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and O_11 + 2 A between atoms: C_2 and C_5 + 3 A between atoms: C_3 and O_11 + 4 A between atoms: C_7 and O_13 + 5 A between atoms: C_8 and O_12 + 6 A between atoms: C_9 and O_12 + 7 A between atoms: C_10 and O_13 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-4.2 + +> +1.517 + +> +4.201 + +$$$$ += + OpenBabel09021916093D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 36.4800 -44.7740 74.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5970 -44.1430 75.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4810 -44.0160 76.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2580 -44.4930 75.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1440 -45.1190 74.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2550 -45.2520 73.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8060 -45.6550 74.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7880 -45.1380 74.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7930 -46.5850 73.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8690 -43.9040 72.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.6480 -44.8450 73.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8150 -43.6510 75.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7100 -44.6340 76.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7260 -43.3570 77.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7810 -42.4080 78.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 14 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 1 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 1 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> +5 + +> + VINA RESULT: -4.2 1.498 4.893 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and O_11 + 2 A between atoms: C_2 and C_5 + 3 A between atoms: C_3 and O_11 + 4 A between atoms: C_7 and O_13 + 5 A between atoms: C_8 and O_12 + 6 A between atoms: C_9 and O_12 + 7 A between atoms: C_10 and O_13 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-4.2 + +> +1.498 + +> +4.893 + +$$$$ += + OpenBabel09021916093D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 34.1110 -40.8850 78.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8520 -40.4420 78.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1310 -39.5180 78.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6530 -39.0640 80.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9050 -39.5070 80.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6300 -40.4240 79.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4820 -38.9960 81.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7040 -39.0930 81.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7030 -38.5000 82.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0370 -43.0820 78.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7200 -41.7810 77.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3240 -40.9110 76.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.5540 -42.1020 77.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9060 -39.1890 78.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7250 -39.4020 79.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 2 1 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 11 10 1 0 0 0 0 + 11 1 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 2 1 0 0 0 0 + 14 3 1 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> +6 + +> + VINA RESULT: -4.0 4.376 7.426 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and O_11 + 2 A between atoms: C_2 and C_5 + 3 A between atoms: C_3 and O_11 + 4 A between atoms: C_7 and O_13 + 5 A between atoms: C_8 and O_12 + 6 A between atoms: C_9 and O_12 + 7 A between atoms: C_10 and O_13 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-4.0 + +> +4.376 + +> +7.426 + +$$$$ += + OpenBabel09021916093D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 29.8130 -43.9080 73.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2080 -44.0120 73.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9270 -44.7420 72.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2560 -45.3800 71.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.8680 -45.2760 71.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.1470 -44.5450 72.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.1350 -45.9630 70.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4720 -47.1180 70.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.2290 -45.3360 70.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.3740 -42.0760 74.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2270 -43.1570 74.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.8750 -43.3890 74.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9080 -44.1270 76.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2790 -44.7860 73.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8740 -45.9710 73.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 +M END +> +7 + +> + VINA RESULT: -3.8 3.822 6.869 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and O_11 + 2 A between atoms: C_2 and C_5 + 3 A between atoms: C_3 and O_11 + 4 A between atoms: C_7 and O_13 + 5 A between atoms: C_8 and O_12 + 6 A between atoms: C_9 and O_12 + 7 A between atoms: C_10 and O_13 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-3.8 + +> +3.822 + +> +6.869 + +$$$$ += + OpenBabel09021916093D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 33.5480 -39.4820 80.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3290 -40.1670 80.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1350 -41.1280 79.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1420 -41.3810 78.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3540 -40.6970 78.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5520 -39.7420 79.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4610 -40.9870 77.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6930 -42.1710 77.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0820 -40.0230 77.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5580 -38.7910 82.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6150 -38.5740 81.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3180 -39.9000 81.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4360 -38.8530 80.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.8920 -41.7040 79.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4610 -42.4730 78.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 2 1 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 15 14 1 0 0 0 0 +M END +> +8 + +> + VINA RESULT: -3.7 4.675 6.625 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and O_11 + 2 A between atoms: C_2 and C_5 + 3 A between atoms: C_3 and O_11 + 4 A between atoms: C_7 and O_13 + 5 A between atoms: C_8 and O_12 + 6 A between atoms: C_9 and O_12 + 7 A between atoms: C_10 and O_13 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-3.7 + +> +4.675 + +> +6.625 + +$$$$ += + OpenBabel09021916093D + + 15 15 0 0 0 0 0 0 0 0999 V2000 + 34.1480 -43.6220 77.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8810 -43.8000 76.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7470 -44.4510 75.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8720 -44.8960 74.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1320 -44.7170 75.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2690 -44.0730 76.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3620 -45.2200 74.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.8640 -44.4890 73.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.8100 -46.3410 74.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8100 -41.7230 78.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1440 -42.9800 78.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7600 -43.3380 77.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3800 -42.0080 76.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4580 -44.5350 74.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 31.1740 -44.2830 73.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 2 1 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 5 1 0 0 0 0 + 8 7 2 0 0 0 0 + 11 10 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 3 1 0 0 0 0 + 15 14 1 0 0 0 0 +M END +> +9 + +> + VINA RESULT: -3.7 1.807 2.240 + Name = + 7 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and O_11 + 2 A between atoms: C_2 and C_5 + 3 A between atoms: C_3 and O_11 + 4 A between atoms: C_7 and O_13 + 5 A between atoms: C_8 and O_12 + 6 A between atoms: C_9 and O_12 + 7 A between atoms: C_10 and O_13 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-3.7 + +> +1.807 + +> +2.240 + +$$$$ diff -r 0ae768a0e5c0 -r 7b2f205b3f68 test-data/ligand4_docked.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand4_docked.sdf Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,621 @@ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 33.6530 -43.4110 76.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5760 -44.3910 75.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3800 -45.0310 75.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9550 -44.6740 76.4480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2790 -45.9490 74.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3990 -46.2450 73.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6040 -45.6350 73.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6850 -44.7210 75.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2300 -43.9700 75.3420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3670 -43.9700 78.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0650 -44.6170 77.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6770 -44.4160 78.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1170 -42.9680 78.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2970 -40.4860 78.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3820 -41.6490 79.0800 C 0 0 2 0 0 0 0 0 0 0 0 0 + 33.8390 -41.4730 80.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5070 -41.7050 81.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 3 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 2 2 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> +1 + +> + VINA RESULT: -4.7 0.000 0.000 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 5 + +> +-4.7 + +> +0.000 + +> +0.000 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 33.7330 -43.3710 76.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6010 -44.3820 75.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6940 -44.7140 75.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2330 -43.9510 75.3500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6020 -45.6330 74.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3890 -46.2380 73.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2810 -45.9390 74.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3930 -45.0150 75.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9660 -44.6710 76.4840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3590 -43.9470 78.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0640 -44.6080 77.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6220 -44.3800 78.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0770 -42.9630 79.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2850 -40.4890 78.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3570 -41.6340 79.1280 C 0 0 2 0 0 0 0 0 0 0 0 0 + 33.8170 -41.4200 80.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9040 -41.7450 80.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 2 2 0 0 0 0 + 5 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 2 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> +2 + +> + VINA RESULT: -4.7 0.050 2.418 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 5 + +> +-4.7 + +> +0.050 + +> +2.418 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 32.3950 -40.3690 79.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0640 -39.8760 80.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3520 -39.7680 81.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6680 -40.2240 81.7290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9360 -39.3050 82.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2650 -38.9350 82.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0080 -39.0260 81.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4040 -39.4890 80.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.3840 -39.5920 79.1020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4090 -41.8600 79.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4350 -42.1470 79.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8620 -42.2320 79.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1220 -42.4020 77.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9230 -44.0530 77.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5330 -42.8500 78.2700 C 0 0 2 0 0 0 0 0 0 0 0 0 + 34.6810 -43.1590 79.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8080 -43.1800 80.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 8 2 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 1 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 10 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> +3 + +> + VINA RESULT: -4.4 3.645 6.846 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 5 + +> +-4.4 + +> +3.645 + +> +6.846 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 35.7070 -44.9700 76.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2960 -44.4670 75.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7350 -43.6240 76.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6950 -43.1410 78.3280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4330 -43.1520 76.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6620 -43.5320 75.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1760 -44.3650 74.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4810 -44.8280 74.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0920 -45.8770 73.6700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 36.7160 -44.0090 75.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6070 -43.1500 76.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5360 -43.8900 74.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.1410 -44.4280 75.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0130 -44.3040 73.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7750 -44.8630 74.4670 C 0 0 2 0 0 0 0 0 0 0 0 0 + 38.8440 -46.2800 74.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7630 -46.5450 73.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 + 5 3 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 2 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 1 1 0 0 0 0 + 12 10 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 +M END +> +4 + +> + VINA RESULT: -4.4 3.506 4.651 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 5 + +> +-4.4 + +> +3.506 + +> +4.651 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 35.7040 -44.9490 76.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2860 -44.4540 76.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4820 -44.8210 74.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1350 -45.8800 73.7170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1750 -44.3720 74.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6510 -43.5300 75.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4110 -43.1410 76.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7170 -43.5990 76.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6400 -43.0840 78.3510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6890 -43.9940 75.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5620 -43.1120 76.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5050 -43.9290 74.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.1240 -44.3710 75.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0270 -44.2860 73.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7740 -44.8260 74.4290 C 0 0 2 0 0 0 0 0 0 0 0 0 + 38.8450 -46.2440 74.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 39.5920 -46.5590 74.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2 1 1 0 0 0 0 + 2 8 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 3 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 1 1 0 0 0 0 + 12 10 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> +5 + +> + VINA RESULT: -4.4 3.508 4.663 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 5 + +> +-4.4 + +> +3.508 + +> +4.663 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 32.4750 -40.3340 79.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0920 -39.8320 80.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4410 -39.4960 80.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4170 -39.6490 79.0740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0420 -39.0420 81.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2830 -38.9230 82.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9430 -39.2450 82.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3610 -39.6990 81.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6620 -40.0910 81.6700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4180 -41.8260 79.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4280 -42.0710 79.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9120 -42.1940 79.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0220 -42.4330 77.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7160 -44.1620 77.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4290 -42.9390 78.1290 C 0 0 2 0 0 0 0 0 0 0 0 0 + 34.6480 -43.2460 79.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2080 -42.5830 80.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 8 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 7 2 0 0 0 0 + 10 1 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 10 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 10 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> +6 + +> + VINA RESULT: -4.3 3.635 7.246 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 5 + +> +-4.3 + +> +3.635 + +> +7.246 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 32.2710 -45.0390 75.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6250 -44.7830 74.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6180 -43.8300 74.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1180 -42.9200 75.9320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 29.9940 -43.5790 73.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3760 -44.2970 72.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3680 -45.2500 72.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9790 -45.4870 73.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2320 -46.6990 73.5740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3770 -44.0770 76.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1580 -43.6600 77.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4170 -43.4000 75.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7310 -44.6940 76.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5120 -45.7370 75.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.5650 -44.5610 75.1770 C 0 0 2 0 0 0 0 0 0 0 0 0 + 36.3030 -43.3450 75.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6910 -42.5950 75.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 1 0 0 0 0 + 3 4 1 0 0 0 0 + 5 3 2 0 0 0 0 + 6 7 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 2 2 0 0 0 0 + 10 13 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 10 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> +7 + +> + VINA RESULT: -4.1 3.016 3.870 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 5 + +> +-4.1 + +> +3.016 + +> +3.870 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 31.1020 -44.8450 72.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.1600 -44.7560 73.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.2830 -43.9310 74.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0980 -43.0050 73.4920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3190 -43.8170 75.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2550 -44.5380 76.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1430 -45.3670 75.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0920 -45.4660 74.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2320 -46.5300 73.6540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1420 -45.8880 71.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2370 -45.6460 72.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4900 -46.7980 72.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 29.9400 -45.9370 70.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6540 -44.9350 70.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.4930 -46.1700 69.8420 C 0 0 2 0 0 0 0 0 0 0 0 0 + 27.9460 -47.2850 70.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6250 -47.9690 70.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 8 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 1 1 0 0 0 0 + 13 10 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 +M END +> +8 + +> + VINA RESULT: -4.0 5.260 7.358 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 5 + +> +-4.0 + +> +5.260 + +> +7.358 + +$$$$ += + OpenBabel09021916103D + + 17 17 0 0 1 0 0 0 0 0999 V2000 + 34.5130 -42.2860 79.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8220 -40.9820 79.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5300 -39.9010 80.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2420 -40.0700 80.3530 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9200 -38.6890 80.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5660 -38.5460 80.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.8260 -39.5890 79.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4550 -40.7940 79.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4800 -42.0860 78.6800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7760 -42.4750 77.7840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0570 -41.5630 77.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9240 -42.8340 77.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8910 -43.4140 77.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4060 -45.3030 75.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8430 -43.8980 76.0240 C 0 0 2 0 0 0 0 0 0 0 0 0 + 36.5490 -43.0220 75.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9180 -42.5470 74.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 2 0 0 0 0 + 6 5 1 0 0 0 0 + 7 6 2 0 0 0 0 + 8 2 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 1 0 0 0 0 + 10 1 1 0 0 0 0 + 11 10 1 0 0 0 0 + 12 10 1 0 0 0 0 + 13 10 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 +M END +> +9 + +> + VINA RESULT: -3.9 3.392 6.457 + Name = + 6 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_3 + 2 A between atoms: C_3 and C_4 + 3 A between atoms: C_3 and O_12 + 4 A between atoms: C_4 and N_11 + 5 A between atoms: C_5 and C_6 + 6 A between atoms: C_5 and N_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 5 + +> +-3.9 + +> +3.392 + +> +6.457 + +$$$$ diff -r 0ae768a0e5c0 -r 7b2f205b3f68 test-data/ligand5_docked.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand5_docked.sdf Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,585 @@ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 35.0590 -45.0990 74.7630 C 0 0 2 0 0 0 0 0 0 0 0 0 + 34.0860 -44.5170 76.0710 S 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6340 -44.9860 75.2690 C 0 0 2 0 0 0 0 0 0 0 0 0 + 32.9250 -45.7580 74.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2710 -45.6170 73.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4120 -44.4980 75.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.0250 -44.7450 77.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.5510 -45.2630 77.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 29.8160 -44.1840 77.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4430 -43.5860 76.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4050 -43.7650 75.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7470 -45.5580 74.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7940 -44.2900 75.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2940 -43.5240 75.1590 S 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5060 -45.0170 74.8210 C 0 0 1 0 0 0 0 0 0 0 0 0 + 37.4200 -46.0180 74.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 1 0 0 0 + 1 15 1 0 0 0 0 + 1 2 1 0 0 0 0 + 3 6 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 6 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 12 1 0 0 0 0 +M END +> +1 + +> + VINA RESULT: -5.2 0.000 0.000 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 2 + +> +-5.2 + +> +0.000 + +> +0.000 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 33.8500 -44.7820 74.9490 C 0 0 2 0 0 0 0 0 0 0 0 0 + 35.4480 -44.9340 74.3020 S 0 0 0 0 0 0 0 0 0 0 0 0 + 36.1510 -44.3520 75.7640 C 0 0 2 0 0 0 0 0 0 0 0 0 + 35.1930 -44.2700 76.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8900 -44.2950 76.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5630 -44.0470 75.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0840 -42.9300 75.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5490 -42.2030 74.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 39.4400 -42.9460 75.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 39.7680 -44.0930 75.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6290 -44.8130 76.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2980 -46.1930 72.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.5800 -45.0930 72.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2460 -44.2290 74.2080 S 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6910 -45.1630 74.1630 C 0 0 1 0 0 0 0 0 0 0 0 0 + 32.5530 -46.2320 73.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 1 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 11 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 15 1 1 0 0 0 0 +M END +> +2 + +> + VINA RESULT: -5.1 3.519 6.461 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 2 + +> +-5.1 + +> +3.519 + +> +6.461 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 34.1550 -44.8900 74.8460 C 0 0 2 0 0 0 0 0 0 0 0 0 + 33.5430 -45.4590 73.3300 S 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9410 -44.9700 73.7330 C 0 0 2 0 0 0 0 0 0 0 0 0 + 31.9460 -44.2020 74.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1450 -44.3600 75.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9080 -45.4430 72.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.0840 -46.3940 71.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9280 -46.8760 71.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 29.9420 -46.5960 71.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0450 -45.7520 71.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.6080 -45.0090 72.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7210 -45.7760 75.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7550 -44.7110 76.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3580 -43.7670 76.0780 S 0 0 0 0 0 0 0 0 0 0 0 0 + 35.5680 -44.9910 75.1620 C 0 0 1 0 0 0 0 0 0 0 0 0 + 36.4430 -45.9860 74.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 5 1 6 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 6 1 1 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 7 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 6 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 14 1 0 0 0 0 + 16 12 1 0 0 0 0 +M END +> +3 + +> + VINA RESULT: -5.1 2.865 3.157 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 2 + +> +-5.1 + +> +2.865 + +> +3.157 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 35.4680 -44.2850 76.0120 C 0 0 2 0 0 0 0 0 0 0 0 0 + 35.6340 -43.2340 77.3770 S 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9240 -43.0840 77.5360 C 0 0 2 0 0 0 0 0 0 0 0 0 + 33.2810 -43.9920 76.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1450 -44.4850 75.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4770 -42.0640 78.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3130 -42.1050 79.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6670 -42.8470 79.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1550 -40.9870 79.9040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2330 -40.2370 79.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0780 -40.8670 78.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.2550 -46.2920 74.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.8910 -45.1210 74.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8500 -43.8130 74.6940 S 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6380 -44.8400 75.3570 C 0 0 1 0 0 0 0 0 0 0 0 0 + 36.9580 -46.1570 75.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 1 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 11 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 8 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 16 1 0 0 0 0 + 13 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 1 1 0 0 0 0 +M END +> +4 + +> + VINA RESULT: -5.0 3.087 3.265 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 2 + +> +-5.0 + +> +3.087 + +> +3.265 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 31.7610 -44.8070 73.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3320 -45.4930 73.6390 S 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9320 -44.7570 75.0770 C 0 0 2 0 0 0 0 0 0 0 0 0 + 32.8920 -44.2050 75.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7360 -44.0450 75.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.3660 -44.8290 75.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.1000 -43.9460 75.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 35.7250 -43.1810 76.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 37.4210 -44.2560 75.9240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5090 -45.3430 75.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2530 -45.7270 74.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6050 -45.2080 71.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2670 -46.1350 71.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9240 -46.1090 71.5910 S 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6810 -45.0800 72.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.3960 -44.6130 72.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 11 6 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 1 2 0 0 0 0 +M END +> +5 + +> + VINA RESULT: -4.7 3.370 6.518 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 2 + +> +-4.7 + +> +3.370 + +> +6.518 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 34.1060 -42.9810 77.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9300 -42.3760 78.9160 S 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5480 -41.4700 79.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 + 32.4470 -41.8160 78.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8300 -42.4820 77.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7740 -40.5310 80.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1230 -40.5450 81.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4460 -41.2130 81.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5260 -39.5160 82.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4350 -38.8480 81.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6140 -39.4420 80.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3590 -45.0820 75.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2820 -45.3050 74.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8670 -44.7480 75.4090 S 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7640 -43.9010 76.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0910 -44.2280 76.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 6 0 0 0 + 4 3 1 0 0 0 0 + 5 1 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 11 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 12 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 1 2 0 0 0 0 + 16 15 1 0 0 0 0 +M END +> +6 + +> + VINA RESULT: -4.6 4.927 5.506 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 2 + +> +-4.6 + +> +4.927 + +> +5.506 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 33.0300 -44.2380 75.6770 C 0 0 2 0 0 0 0 0 0 0 0 0 + 34.0800 -45.1160 74.6170 S 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4200 -44.8970 75.6780 C 0 0 2 0 0 0 0 0 0 0 0 0 + 34.9970 -44.3690 76.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7130 -43.8020 76.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.7060 -45.2740 75.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5160 -44.4510 74.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3190 -43.5060 74.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6350 -45.1020 74.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 38.5160 -46.3500 74.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3250 -46.5010 75.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.6560 -43.6590 74.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2430 -43.4950 75.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4370 -43.9650 76.5910 S 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6270 -44.0600 75.3510 C 0 0 1 0 0 0 0 0 0 0 0 0 + 31.0520 -43.9430 74.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 1 0 0 0 + 2 1 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 6 1 6 0 0 0 + 3 4 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 11 2 0 0 0 0 + 7 6 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 7 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 1 0 0 0 + 15 1 1 0 0 0 0 + 15 14 1 0 0 0 0 + 16 12 1 0 0 0 0 +M END +> +7 + +> + VINA RESULT: -4.6 3.212 6.623 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 2 + +> +-4.6 + +> +3.212 + +> +6.623 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 38.5200 -43.3470 72.7430 C 0 0 2 0 0 0 0 0 0 0 0 0 + 40.0100 -42.5580 72.3490 S 0 0 0 0 0 0 0 0 0 0 0 0 + 39.5030 -42.3000 70.7220 C 0 0 2 0 0 0 0 0 0 0 0 0 + 38.1600 -42.6100 70.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.6960 -43.4000 71.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 40.5350 -41.8360 69.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 41.8320 -42.2250 69.8670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 42.1950 -42.8820 70.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 42.5650 -41.5890 68.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 41.7130 -40.7870 68.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 40.4400 -40.9040 68.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0960 -45.1840 75.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3050 -44.1650 76.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.4170 -42.8720 75.2310 S 0 0 0 0 0 0 0 0 0 0 0 0 + 38.2710 -43.8340 74.0870 C 0 0 1 0 0 0 0 0 0 0 0 0 + 38.6330 -45.0340 74.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 1 0 0 0 + 1 15 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 6 1 6 0 0 0 + 3 2 1 0 0 0 0 + 4 3 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 6 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 13 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 12 1 0 0 0 0 +M END +> +8 + +> + VINA RESULT: -4.6 6.586 8.750 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 2 + +> +-4.6 + +> +6.586 + +> +8.750 + +$$$$ += + OpenBabel09021916103D + + 16 18 0 0 1 0 0 0 0 0999 V2000 + 37.7170 -43.6430 74.0280 C 0 0 2 0 0 0 0 0 0 0 0 0 + 37.8920 -43.5790 72.3070 S 0 0 0 0 0 0 0 0 0 0 0 0 + 39.4300 -42.8130 72.4390 C 0 0 2 0 0 0 0 0 0 0 0 0 + 39.8650 -42.8270 73.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.8060 -43.0840 74.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.9700 -42.2960 71.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 41.2160 -42.5530 70.7350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 41.8690 -43.1380 71.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 41.4450 -41.8960 69.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 40.3280 -41.2160 69.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.3870 -41.4300 70.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5520 -45.3650 74.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6300 -44.6830 76.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.1360 -43.9290 76.2750 S 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5430 -44.2440 74.6330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 35.6320 -45.0890 74.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 5 1 1 0 0 0 + 2 3 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 6 1 1 0 0 0 + 3 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 6 1 0 0 0 0 + 9 7 1 0 0 0 0 + 10 9 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 6 2 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 6 0 0 0 + 15 14 1 0 0 0 0 + 16 12 1 0 0 0 0 +M END +> +9 + +> + VINA RESULT: -4.6 5.569 8.005 + Name = + 2 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_5 and C_7 + 2 A between atoms: C_10 and C_11 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 2 + +> +-4.6 + +> +5.569 + +> +8.005 + +$$$$ diff -r 0ae768a0e5c0 -r 7b2f205b3f68 test-data/ligand_params.sdf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/ligand_params.sdf Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,639 @@ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.9280 -44.6820 75.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7190 -44.2180 75.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5470 -44.4040 75.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5480 -45.0510 73.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7800 -45.5040 73.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9620 -45.3300 74.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2900 -45.2520 73.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1270 -44.5310 73.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9630 -44.7240 72.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9360 -45.6290 71.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0760 -46.3550 71.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2400 -46.1640 72.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0850 -44.4870 76.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.4290 -44.6740 76.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2990 -44.2490 75.3930 C 0 0 2 0 0 0 0 0 0 0 0 0 + 37.3310 -42.7720 75.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7150 -42.4760 73.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9860 -41.9560 75.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 13 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 4 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 15 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> +1 + +> + VINA RESULT: -6.3 0.000 0.000 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-6.3 + +> +0.000 + +> +0.000 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 31.9300 -45.2520 74.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3420 -44.4800 75.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6900 -44.4000 75.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6560 -45.0850 74.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2090 -45.8540 73.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8670 -45.9430 73.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.1070 -45.0040 75.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9740 -46.0760 74.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.3250 -45.9860 75.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.8420 -44.8280 75.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0010 -43.7540 75.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6500 -43.8410 75.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.5870 -45.3240 73.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0480 -43.9840 72.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1640 -45.0070 72.3960 C 0 0 2 0 0 0 0 0 0 0 0 0 + 29.7340 -46.3080 71.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6180 -46.7750 72.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 30.5400 -46.8260 70.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 1 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> +2 + +> + VINA RESULT: -5.8 3.273 7.169 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-5.8 + +> +3.273 + +> +7.169 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.0020 -41.9370 79.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0170 -42.8150 78.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8240 -43.6790 77.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6200 -43.6940 76.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6170 -42.7990 77.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7940 -41.9260 78.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4050 -44.6220 75.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1490 -45.1780 75.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.9610 -46.0370 74.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0130 -46.3520 73.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2660 -45.8130 73.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4570 -44.9540 74.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2070 -41.0870 80.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0800 -39.6510 80.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6000 -39.7440 79.8160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 33.7150 -38.8300 80.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0490 -38.6300 81.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7030 -38.3580 80.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 15 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> +3 + +> + VINA RESULT: -5.7 4.148 5.451 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-5.7 + +> +4.148 + +> +5.451 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.2200 -45.3400 74.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9150 -44.7110 75.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6060 -44.3450 76.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5730 -44.5930 75.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9120 -45.2260 73.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2150 -45.6020 73.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.1630 -44.2010 75.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.2890 -43.8100 74.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9760 -43.4520 74.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.5050 -43.4850 76.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.3540 -43.8680 77.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6670 -44.2260 76.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5250 -45.6950 74.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5860 -44.0250 73.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5350 -44.6950 74.3960 C 0 0 2 0 0 0 0 0 0 0 0 0 + 38.8370 -45.3820 74.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.0110 -46.5580 74.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 39.6330 -44.7200 75.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 1 1 0 0 0 0 + 7 12 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> +4 + +> + VINA RESULT: -5.6 2.189 3.077 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-5.6 + +> +2.189 + +> +3.077 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.6950 -45.0300 75.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9170 -44.4730 76.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5710 -44.2220 76.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9690 -44.5150 75.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7790 -45.0740 74.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1260 -45.3340 74.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.5230 -44.2470 74.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6630 -43.8650 75.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.3180 -43.6120 75.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8050 -43.7240 74.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.6380 -44.1000 73.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9830 -44.3550 73.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0310 -45.2710 75.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.5880 -46.4080 74.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.9610 -45.0570 74.7890 C 0 0 2 0 0 0 0 0 0 0 0 0 + 38.9600 -44.0030 75.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.6440 -42.8050 75.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 + 40.0360 -44.4170 75.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 1 1 0 0 0 0 + 7 4 1 0 0 0 0 + 7 8 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 9 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 7 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> +5 + +> + VINA RESULT: -5.6 1.615 2.210 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-5.6 + +> +1.615 + +> +2.210 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 35.8490 -42.1210 77.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0250 -40.7420 77.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4560 -40.0580 78.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7000 -40.7240 79.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5400 -42.1100 79.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1040 -42.8110 78.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0830 -39.9930 80.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8640 -39.2970 81.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2770 -38.6150 82.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9040 -38.6050 82.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1110 -39.2890 81.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6960 -39.9710 80.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4180 -42.7860 76.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0360 -44.5060 76.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5460 -44.2020 76.2660 C 0 0 2 0 0 0 0 0 0 0 0 0 + 35.7700 -44.7930 75.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2750 -45.7620 74.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6870 -44.2500 74.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 12 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 15 1 0 0 0 0 + 17 16 2 0 0 0 0 + 18 16 1 0 0 0 0 +M END +> +6 + +> + VINA RESULT: -5.2 5.053 7.668 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-5.2 + +> +5.053 + +> +7.668 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 31.1580 -44.4230 73.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3580 -44.1070 74.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6040 -44.3040 75.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6760 -44.8190 74.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4420 -45.1290 72.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2040 -44.9360 72.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0180 -45.0350 74.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8310 -46.1100 74.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0820 -46.2960 75.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.5520 -45.4140 76.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.7640 -44.3430 76.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.5130 -44.1540 75.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.9140 -44.2250 72.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8130 -46.1110 71.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8790 -45.1590 72.8340 C 0 0 2 0 0 0 0 0 0 0 0 0 + 27.5940 -44.3680 73.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.0710 -44.4300 74.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 27.1450 -43.7250 72.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 6 1 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 15 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> +7 + +> + VINA RESULT: -5.0 3.732 7.265 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-5.0 + +> +3.732 + +> +7.265 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 36.3160 -43.5770 76.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.7660 -42.2630 76.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2580 -41.4430 77.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2930 -41.9070 78.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8590 -43.2340 77.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.3580 -44.0680 76.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7410 -41.0300 79.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3750 -41.0130 79.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8740 -40.1950 80.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7220 -39.3880 81.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0790 -39.3890 80.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.5820 -40.2040 79.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.8280 -44.3780 75.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8510 -44.0720 72.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0660 -44.0170 74.4100 C 0 0 2 0 0 0 0 0 0 0 0 0 + 39.1280 -44.9860 74.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.0420 -46.1790 74.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 40.0040 -44.5190 75.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 11 10 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 +M END +> +8 + +> + VINA RESULT: -5.0 4.650 6.732 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-5.0 + +> +4.650 + +> +6.732 + +$$$$ += + OpenBabel09251908563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.6100 -44.4120 75.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7490 -43.8540 76.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3970 -43.7370 76.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.8700 -44.1680 75.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7610 -44.7240 74.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.1160 -44.8510 74.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4160 -44.0440 74.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.9370 -44.1560 73.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.5790 -44.0440 73.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.6730 -43.8270 74.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.1250 -43.7120 75.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.4820 -43.8230 75.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9510 -44.5190 76.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8190 -45.6060 75.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.8960 -44.4020 75.0310 C 0 0 2 0 0 0 0 0 0 0 0 0 + 37.6070 -43.0610 75.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9690 -42.1260 75.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7780 -42.9890 74.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 2 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 3 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 4 1 0 0 0 0 + 6 1 1 0 0 0 0 + 7 4 1 0 0 0 0 + 7 12 2 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> +9 + +> + VINA RESULT: -4.9 1.456 2.281 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> +F 4 + +> +-4.9 + +> +1.456 + +> +2.281 + +$$$$ diff -r 0ae768a0e5c0 -r 7b2f205b3f68 test-data/protein.pdbqt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/protein.pdbqt Wed Oct 02 12:49:30 2019 -0400 @@ -0,0 +1,1933 @@ +ATOM 1 N SER A 15 59.869 -59.274 94.881 1.00 76.84 -0.064 N +ATOM 2 HN1 SER A 15 59.189 -59.537 95.594 1.00 0.00 0.275 HD +ATOM 3 HN2 SER A 15 60.772 -59.726 95.024 1.00 0.00 0.275 HD +ATOM 4 HN3 SER A 15 59.647 -59.676 93.970 1.00 0.00 0.275 HD +ATOM 5 CA SER A 15 59.985 -57.783 94.828 1.00 71.13 0.297 C +ATOM 6 C SER A 15 58.610 -57.164 94.540 1.00 67.52 0.251 C +ATOM 7 O SER A 15 57.643 -57.893 94.314 1.00 65.98 -0.271 OA +ATOM 8 CB SER A 15 61.002 -57.390 93.761 1.00 66.24 0.206 C +ATOM 9 OG SER A 15 60.570 -57.811 92.472 1.00 67.23 -0.398 OA +ATOM 10 HG SER A 15 61.203 -57.566 91.808 1.00 0.00 0.209 HD +ATOM 11 N MET A 16 58.539 -55.834 94.563 1.00 58.08 -0.346 N +ATOM 12 HN MET A 16 59.391 -55.306 94.754 1.00 0.00 0.163 HD +ATOM 13 CA MET A 16 57.293 -55.088 94.326 1.00 59.05 0.177 C +ATOM 14 C MET A 16 56.683 -55.346 92.933 1.00 60.19 0.241 C +ATOM 15 O MET A 16 55.452 -55.432 92.802 1.00 57.04 -0.271 OA +ATOM 16 CB MET A 16 57.515 -53.574 94.563 1.00 55.78 0.045 C +ATOM 17 CG MET A 16 56.673 -52.616 93.735 1.00 58.54 0.076 C +ATOM 18 SD MET A 16 56.941 -50.885 94.202 1.00 67.90 -0.173 SA +ATOM 19 CE MET A 16 58.554 -50.592 93.508 1.00 63.96 0.089 C +ATOM 20 N LEU A 17 57.526 -55.468 91.912 1.00 53.59 -0.346 N +ATOM 21 HN LEU A 17 58.531 -55.493 92.086 1.00 0.00 0.163 HD +ATOM 22 CA LEU A 17 57.027 -55.566 90.550 1.00 55.31 0.177 C +ATOM 23 C LEU A 17 56.583 -56.984 90.257 1.00 55.34 0.241 C +ATOM 24 O LEU A 17 55.576 -57.195 89.583 1.00 50.16 -0.271 OA +ATOM 25 CB LEU A 17 58.079 -55.116 89.534 1.00 53.94 0.038 C +ATOM 26 CG LEU A 17 58.257 -53.602 89.470 1.00 56.21 -0.020 C +ATOM 27 CD1 LEU A 17 59.299 -53.272 88.406 1.00 54.07 0.009 C +ATOM 28 CD2 LEU A 17 56.947 -52.872 89.190 1.00 55.51 0.009 C +ATOM 29 N ASP A 18 57.343 -57.937 90.783 1.00 53.67 -0.346 N +ATOM 30 HN ASP A 18 58.158 -57.664 91.332 1.00 0.00 0.163 HD +ATOM 31 CA ASP A 18 57.063 -59.355 90.610 1.00 55.96 0.186 C +ATOM 32 C ASP A 18 55.817 -59.777 91.346 1.00 54.31 0.241 C +ATOM 33 O ASP A 18 55.071 -60.644 90.851 1.00 51.31 -0.271 OA +ATOM 34 CB ASP A 18 58.244 -60.213 91.111 1.00 63.00 0.147 C +ATOM 35 CG ASP A 18 59.374 -60.344 90.084 1.00 68.30 0.175 C +ATOM 36 OD1 ASP A 18 59.406 -59.615 89.060 1.00 65.22 -0.648 OA +ATOM 37 OD2 ASP A 18 60.238 -61.215 90.313 1.00 75.83 -0.648 OA +ATOM 38 N ASP A 19 55.625 -59.203 92.540 1.00 51.81 -0.345 N +ATOM 39 HN ASP A 19 56.363 -58.612 92.924 1.00 0.00 0.163 HD +ATOM 40 CA ASP A 19 54.401 -59.389 93.315 1.00 54.58 0.186 C +ATOM 41 C ASP A 19 53.161 -58.848 92.558 1.00 48.17 0.241 C +ATOM 42 O ASP A 19 52.182 -59.582 92.412 1.00 43.63 -0.271 OA +ATOM 43 CB ASP A 19 54.528 -58.761 94.712 1.00 64.34 0.147 C +ATOM 44 CG ASP A 19 55.601 -59.459 95.597 1.00 73.54 0.175 C +ATOM 45 OD1 ASP A 19 56.010 -60.625 95.311 1.00 69.01 -0.648 OA +ATOM 46 OD2 ASP A 19 56.047 -58.812 96.580 1.00 74.57 -0.648 OA +ATOM 47 N ALA A 20 53.250 -57.621 92.027 1.00 39.46 -0.346 N +ATOM 48 HN ALA A 20 54.104 -57.084 92.177 1.00 0.00 0.163 HD +ATOM 49 CA ALA A 20 52.188 -57.028 91.253 1.00 39.99 0.172 C +ATOM 50 C ALA A 20 51.777 -57.889 90.072 1.00 40.25 0.240 C +ATOM 51 O ALA A 20 50.583 -58.151 89.910 1.00 35.86 -0.271 OA +ATOM 52 CB ALA A 20 52.557 -55.647 90.771 1.00 39.41 0.042 C +ATOM 53 N LYS A 21 52.745 -58.347 89.277 1.00 40.37 -0.346 N +ATOM 54 HN LYS A 21 53.709 -58.069 89.458 1.00 0.00 0.163 HD +ATOM 55 CA LYS A 21 52.457 -59.249 88.138 1.00 44.30 0.176 C +ATOM 56 C LYS A 21 51.734 -60.577 88.536 1.00 41.38 0.241 C +ATOM 57 O LYS A 21 50.758 -60.986 87.901 1.00 37.94 -0.271 OA +ATOM 58 CB LYS A 21 53.726 -59.586 87.360 1.00 49.00 0.035 C +ATOM 59 CG LYS A 21 54.303 -58.445 86.556 1.00 61.44 0.004 C +ATOM 60 CD LYS A 21 55.634 -58.824 85.868 1.00 72.16 0.027 C +ATOM 61 CE LYS A 21 56.875 -58.346 86.637 1.00 73.75 0.229 C +ATOM 62 NZ LYS A 21 58.003 -57.940 85.749 1.00 73.78 -0.079 N +ATOM 63 HZ1 LYS A 21 58.827 -57.623 86.260 1.00 0.00 0.274 HD +ATOM 64 HZ2 LYS A 21 57.699 -57.234 85.078 1.00 0.00 0.274 HD +ATOM 65 HZ3 LYS A 21 58.245 -58.693 85.104 1.00 0.00 0.274 HD +ATOM 66 N ALA A 22 52.212 -61.231 89.580 1.00 37.90 -0.346 N +ATOM 67 HN ALA A 22 53.029 -60.864 90.069 1.00 0.00 0.163 HD +ATOM 68 CA ALA A 22 51.594 -62.468 90.048 1.00 40.35 0.172 C +ATOM 69 C ALA A 22 50.148 -62.216 90.535 1.00 39.35 0.240 C +ATOM 70 O ALA A 22 49.270 -62.988 90.208 1.00 37.53 -0.271 OA +ATOM 71 CB ALA A 22 52.440 -63.108 91.161 1.00 38.35 0.042 C +ATOM 72 N ARG A 23 49.908 -61.146 91.301 1.00 37.64 -0.346 N +ATOM 73 HN ARG A 23 50.687 -60.567 91.615 1.00 0.00 0.163 HD +ATOM 74 CA ARG A 23 48.526 -60.790 91.699 1.00 40.47 0.176 C +ATOM 75 C ARG A 23 47.627 -60.611 90.483 1.00 37.55 0.241 C +ATOM 76 O ARG A 23 46.549 -61.197 90.426 1.00 36.67 -0.271 OA +ATOM 77 CB ARG A 23 48.462 -59.486 92.486 1.00 43.20 0.036 C +ATOM 78 CG ARG A 23 49.124 -59.496 93.838 1.00 48.25 0.023 C +ATOM 79 CD ARG A 23 48.352 -60.285 94.847 1.00 56.96 0.138 C +ATOM 80 NE ARG A 23 48.828 -59.932 96.190 1.00 68.23 -0.227 N +ATOM 81 HE ARG A 23 49.673 -60.400 96.518 1.00 0.00 0.177 HD +ATOM 82 CZ ARG A 23 48.260 -59.056 97.023 1.00 66.72 0.665 C +ATOM 83 NH1 ARG A 23 47.149 -58.396 96.710 1.00 62.67 -0.235 N +ATOM 84 1HH1 ARG A 23 46.715 -57.727 97.346 1.00 0.00 0.174 HD +ATOM 85 2HH1 ARG A 23 46.717 -58.563 95.801 1.00 0.00 0.174 HD +ATOM 86 NH2 ARG A 23 48.819 -58.840 98.200 1.00 69.91 -0.235 N +ATOM 87 1HH2 ARG A 23 48.385 -58.171 98.836 1.00 0.00 0.174 HD +ATOM 88 2HH2 ARG A 23 49.671 -59.346 98.440 1.00 0.00 0.174 HD +ATOM 89 N LEU A 24 48.106 -59.804 89.532 1.00 34.58 -0.346 N +ATOM 90 HN LEU A 24 49.042 -59.420 89.659 1.00 0.00 0.163 HD +ATOM 91 CA LEU A 24 47.371 -59.435 88.316 1.00 34.36 0.177 C +ATOM 92 C LEU A 24 47.037 -60.621 87.445 1.00 34.83 0.241 C +ATOM 93 O LEU A 24 45.976 -60.635 86.836 1.00 33.67 -0.271 OA +ATOM 94 CB LEU A 24 48.105 -58.367 87.482 1.00 31.00 0.038 C +ATOM 95 CG LEU A 24 48.168 -56.919 88.036 1.00 33.36 -0.020 C +ATOM 96 CD1 LEU A 24 49.226 -56.038 87.359 1.00 32.66 0.009 C +ATOM 97 CD2 LEU A 24 46.815 -56.232 87.932 1.00 33.87 0.009 C +ATOM 98 N ARG A 25 47.919 -61.610 87.390 1.00 37.18 -0.346 N +ATOM 99 HN ARG A 25 48.782 -61.543 87.930 1.00 0.00 0.163 HD +ATOM 100 CA ARG A 25 47.674 -62.798 86.565 1.00 42.43 0.176 C +ATOM 101 C ARG A 25 46.485 -63.639 87.042 1.00 40.54 0.241 C +ATOM 102 O ARG A 25 45.858 -64.281 86.239 1.00 41.31 -0.271 OA +ATOM 103 CB ARG A 25 48.933 -63.673 86.445 1.00 50.24 0.036 C +ATOM 104 CG ARG A 25 49.942 -63.075 85.472 1.00 57.10 0.023 C +ATOM 105 CD ARG A 25 51.197 -63.910 85.311 1.00 65.68 0.138 C +ATOM 106 NE ARG A 25 52.246 -63.099 84.663 1.00 75.04 -0.227 N +ATOM 107 HE ARG A 25 52.034 -62.724 83.738 1.00 0.00 0.177 HD +ATOM 108 CZ ARG A 25 53.450 -62.808 85.174 1.00 77.39 0.665 C +ATOM 109 NH1 ARG A 25 53.839 -63.295 86.369 1.00 78.79 -0.235 N +ATOM 110 1HH1 ARG A 25 53.201 -63.884 86.904 1.00 0.00 0.174 HD +ATOM 111 2HH1 ARG A 25 54.756 -63.073 86.758 1.00 0.00 0.174 HD +ATOM 112 NH2 ARG A 25 54.290 -62.032 84.469 1.00 73.19 -0.235 N +ATOM 113 1HH2 ARG A 25 53.996 -61.663 83.565 1.00 0.00 0.174 HD +ATOM 114 2HH2 ARG A 25 55.207 -61.810 84.858 1.00 0.00 0.174 HD +ATOM 115 N LYS A 26 46.155 -63.585 88.327 1.00 41.88 -0.346 N +ATOM 116 HN LYS A 26 46.713 -63.001 88.950 1.00 0.00 0.163 HD +ATOM 117 CA LYS A 26 45.030 -64.324 88.885 1.00 42.71 0.176 C +ATOM 118 C LYS A 26 43.684 -63.762 88.406 1.00 40.39 0.241 C +ATOM 119 O LYS A 26 42.689 -64.439 88.510 1.00 37.65 -0.271 OA +ATOM 120 CB LYS A 26 45.048 -64.309 90.425 1.00 49.05 0.035 C +ATOM 121 CG LYS A 26 46.384 -64.601 91.124 1.00 58.11 0.004 C +ATOM 122 CD LYS A 26 46.956 -66.001 90.901 1.00 66.09 0.027 C +ATOM 123 CE LYS A 26 46.827 -66.894 92.138 1.00 75.31 0.229 C +ATOM 124 NZ LYS A 26 47.457 -66.301 93.364 1.00 77.19 -0.079 N +ATOM 125 HZ1 LYS A 26 47.371 -66.896 94.188 1.00 0.00 0.274 HD +ATOM 126 HZ2 LYS A 26 47.085 -65.369 93.549 1.00 0.00 0.274 HD +ATOM 127 HZ3 LYS A 26 48.433 -66.061 93.190 1.00 0.00 0.274 HD +ATOM 128 N TYR A 27 43.644 -62.524 87.901 1.00 38.69 -0.346 N +ATOM 129 HN TYR A 27 44.511 -61.993 87.819 1.00 0.00 0.163 HD +ATOM 130 CA TYR A 27 42.400 -61.916 87.466 1.00 36.75 0.180 C +ATOM 131 C TYR A 27 42.277 -61.829 85.930 1.00 35.52 0.241 C +ATOM 132 O TYR A 27 41.286 -61.266 85.405 1.00 34.85 -0.271 OA +ATOM 133 CB TYR A 27 42.231 -60.535 88.132 1.00 35.22 0.073 C +ATOM 134 CG TYR A 27 42.101 -60.598 89.644 1.00 35.27 -0.056 A +ATOM 135 CD1 TYR A 27 43.225 -60.740 90.427 1.00 34.55 0.010 A +ATOM 136 CD2 TYR A 27 40.836 -60.514 90.298 1.00 36.92 0.010 A +ATOM 137 CE1 TYR A 27 43.140 -60.831 91.796 1.00 34.73 0.037 A +ATOM 138 CE2 TYR A 27 40.741 -60.600 91.696 1.00 37.11 0.037 A +ATOM 139 CZ TYR A 27 41.910 -60.758 92.436 1.00 37.83 0.065 A +ATOM 140 OH TYR A 27 41.922 -60.809 93.826 1.00 41.19 -0.361 OA +ATOM 141 HH TYR A 27 42.720 -60.917 94.331 1.00 0.00 0.217 HD +ATOM 142 N ASP A 28 43.258 -62.394 85.226 1.00 34.58 -0.345 N +ATOM 143 HN ASP A 28 44.002 -62.874 85.733 1.00 0.00 0.163 HD +ATOM 144 CA ASP A 28 43.323 -62.362 83.765 1.00 39.35 0.186 C +ATOM 145 C ASP A 28 42.203 -63.243 83.211 1.00 46.04 0.241 C +ATOM 146 O ASP A 28 42.129 -64.428 83.530 1.00 44.68 -0.271 OA +ATOM 147 CB ASP A 28 44.678 -62.924 83.287 1.00 40.62 0.147 C +ATOM 148 CG ASP A 28 44.909 -62.767 81.769 1.00 43.72 0.175 C +ATOM 149 OD1 ASP A 28 44.216 -62.007 81.069 1.00 46.68 -0.648 OA +ATOM 150 OD2 ASP A 28 45.838 -63.390 81.270 1.00 49.55 -0.648 OA +ATOM 151 N ILE A 29 41.318 -62.659 82.416 1.00 49.53 -0.346 N +ATOM 152 HN ILE A 29 41.357 -61.649 82.275 1.00 0.00 0.163 HD +ATOM 153 CA ILE A 29 40.295 -63.437 81.743 1.00 52.63 0.180 C +ATOM 154 C ILE A 29 40.730 -63.907 80.344 1.00 51.55 0.241 C +ATOM 155 O ILE A 29 40.001 -64.655 79.718 1.00 54.17 -0.271 OA +ATOM 156 CB ILE A 29 38.939 -62.686 81.697 1.00 58.55 0.013 C +ATOM 157 CG1 ILE A 29 38.957 -61.514 80.728 1.00 62.82 0.002 C +ATOM 158 CG2 ILE A 29 38.529 -62.208 83.092 1.00 60.31 0.012 C +ATOM 159 CD1 ILE A 29 37.671 -61.430 79.936 1.00 70.72 0.005 C +ATOM 160 N GLY A 30 41.894 -63.451 79.860 1.00 51.27 -0.351 N +ATOM 161 HN GLY A 30 42.476 -62.876 80.469 1.00 0.00 0.163 HD +ATOM 162 CA GLY A 30 42.379 -63.734 78.498 1.00 50.94 0.225 C +ATOM 163 C GLY A 30 41.544 -63.207 77.315 1.00 53.51 0.235 C +ATOM 164 O GLY A 30 40.975 -62.086 77.347 1.00 49.35 -0.272 OA +ATOM 165 N GLY A 31 41.490 -64.017 76.250 1.00 49.94 -0.351 N +ATOM 166 HN GLY A 31 41.995 -64.903 76.282 1.00 0.00 0.163 HD +ATOM 167 CA GLY A 31 40.732 -63.680 75.038 1.00 48.24 0.225 C +ATOM 168 C GLY A 31 39.321 -64.231 75.007 1.00 45.20 0.236 C +ATOM 169 O GLY A 31 38.641 -64.145 73.997 1.00 40.83 -0.272 OA +ATOM 170 N LYS A 32 38.893 -64.798 76.128 1.00 49.88 -0.346 N +ATOM 171 HN LYS A 32 39.537 -64.829 76.919 1.00 0.00 0.163 HD +ATOM 172 CA LYS A 32 37.551 -65.388 76.313 1.00 50.48 0.176 C +ATOM 173 C LYS A 32 36.389 -64.604 75.636 1.00 48.01 0.241 C +ATOM 174 O LYS A 32 35.650 -65.184 74.852 1.00 47.85 -0.271 OA +ATOM 175 CB LYS A 32 37.330 -65.566 77.825 1.00 52.78 0.035 C +ATOM 176 CG LYS A 32 36.278 -66.569 78.227 1.00 59.77 0.004 C +ATOM 177 CD LYS A 32 36.391 -66.949 79.698 1.00 60.05 0.027 C +ATOM 178 CE LYS A 32 37.540 -67.906 79.946 1.00 65.70 0.229 C +ATOM 179 NZ LYS A 32 37.351 -68.629 81.225 1.00 66.67 -0.079 N +ATOM 180 HZ1 LYS A 32 38.124 -69.273 81.392 1.00 0.00 0.274 HD +ATOM 181 HZ2 LYS A 32 36.449 -69.103 81.262 1.00 0.00 0.274 HD +ATOM 182 HZ3 LYS A 32 37.218 -67.987 82.006 1.00 0.00 0.274 HD +ATOM 183 N TYR A 33 36.292 -63.290 75.890 1.00 45.21 -0.346 N +ATOM 184 HN TYR A 33 36.990 -62.871 76.504 1.00 0.00 0.163 HD +ATOM 185 CA TYR A 33 35.230 -62.401 75.333 1.00 42.29 0.180 C +ATOM 186 C TYR A 33 35.615 -61.655 74.026 1.00 42.57 0.241 C +ATOM 187 O TYR A 33 34.818 -60.875 73.493 1.00 40.22 -0.271 OA +ATOM 188 CB TYR A 33 34.793 -61.381 76.421 1.00 41.51 0.073 C +ATOM 189 CG TYR A 33 33.934 -62.014 77.508 1.00 40.90 -0.056 A +ATOM 190 CD1 TYR A 33 34.473 -62.928 78.401 1.00 40.74 0.010 A +ATOM 191 CD2 TYR A 33 32.572 -61.732 77.617 1.00 40.17 0.010 A +ATOM 192 CE1 TYR A 33 33.687 -63.541 79.381 1.00 43.59 0.037 A +ATOM 193 CE2 TYR A 33 31.780 -62.340 78.598 1.00 40.47 0.037 A +ATOM 194 CZ TYR A 33 32.338 -63.245 79.480 1.00 40.44 0.065 A +ATOM 195 OH TYR A 33 31.582 -63.886 80.450 1.00 38.75 -0.361 OA +ATOM 196 HH TYR A 33 31.966 -64.508 81.057 1.00 0.00 0.217 HD +ATOM 197 N SER A 34 36.807 -61.925 73.489 1.00 39.94 -0.344 N +ATOM 198 HN SER A 34 37.348 -62.708 73.855 1.00 0.00 0.163 HD +ATOM 199 CA SER A 34 37.360 -61.131 72.392 1.00 43.47 0.200 C +ATOM 200 C SER A 34 36.736 -61.354 71.009 1.00 46.20 0.243 C +ATOM 201 O SER A 34 36.883 -60.491 70.139 1.00 48.48 -0.271 OA +ATOM 202 CB SER A 34 38.862 -61.381 72.296 1.00 45.79 0.199 C +ATOM 203 OG SER A 34 39.154 -62.733 71.917 1.00 53.07 -0.398 OA +ATOM 204 HG SER A 34 40.089 -62.889 71.857 1.00 0.00 0.209 HD +ATOM 205 N HIS A 35 36.061 -62.493 70.814 1.00 44.26 -0.346 N +ATOM 206 HN HIS A 35 35.955 -63.137 71.598 1.00 0.00 0.163 HD +ATOM 207 CA HIS A 35 35.469 -62.854 69.526 1.00 49.79 0.182 C +ATOM 208 C HIS A 35 33.994 -62.438 69.352 1.00 52.30 0.241 C +ATOM 209 O HIS A 35 33.476 -62.478 68.248 1.00 55.58 -0.271 OA +ATOM 210 CB HIS A 35 35.685 -64.352 69.276 1.00 55.99 0.093 C +ATOM 211 CG HIS A 35 37.116 -64.763 69.472 1.00 66.63 0.028 A +ATOM 212 ND1 HIS A 35 38.151 -64.254 68.702 1.00 64.71 -0.354 N +ATOM 213 HD1 HIS A 35 38.042 -63.597 67.929 1.00 0.00 0.166 HD +ATOM 214 CD2 HIS A 35 37.697 -65.563 70.398 1.00 69.90 0.114 A +ATOM 215 CE1 HIS A 35 39.299 -64.751 69.124 1.00 67.00 0.180 A +ATOM 216 NE2 HIS A 35 39.053 -65.550 70.149 1.00 77.48 -0.360 N +ATOM 217 HE2 HIS A 35 39.755 -66.073 70.672 1.00 0.00 0.166 HD +ATOM 218 N LEU A 36 33.331 -62.000 70.414 1.00 46.22 -0.346 N +ATOM 219 HN LEU A 36 33.803 -61.959 71.317 1.00 0.00 0.163 HD +ATOM 220 CA LEU A 36 31.934 -61.574 70.314 1.00 42.70 0.177 C +ATOM 221 C LEU A 36 31.763 -60.378 69.339 1.00 42.23 0.243 C +ATOM 222 O LEU A 36 32.631 -59.516 69.268 1.00 37.16 -0.271 OA +ATOM 223 CB LEU A 36 31.388 -61.210 71.716 1.00 39.77 0.038 C +ATOM 224 CG LEU A 36 31.260 -62.405 72.666 1.00 38.90 -0.020 C +ATOM 225 CD1 LEU A 36 31.020 -61.960 74.083 1.00 39.89 0.009 C +ATOM 226 CD2 LEU A 36 30.159 -63.337 72.222 1.00 40.85 0.009 C +ATOM 227 N PRO A 37 30.628 -60.311 68.603 1.00 42.44 -0.337 N +ATOM 228 CA PRO A 37 30.410 -59.276 67.547 1.00 39.81 0.179 C +ATOM 229 C PRO A 37 30.013 -57.853 68.051 1.00 39.94 0.241 C +ATOM 230 O PRO A 37 28.948 -57.318 67.702 1.00 42.02 -0.271 OA +ATOM 231 CB PRO A 37 29.288 -59.912 66.700 1.00 39.57 0.037 C +ATOM 232 CG PRO A 37 28.477 -60.692 67.684 1.00 39.58 0.022 C +ATOM 233 CD PRO A 37 29.487 -61.248 68.684 1.00 39.89 0.127 C +ATOM 234 N TYR A 38 30.858 -57.233 68.868 1.00 39.52 -0.346 N +ATOM 235 HN TYR A 38 31.709 -57.707 69.171 1.00 0.00 0.163 HD +ATOM 236 CA TYR A 38 30.575 -55.867 69.340 1.00 36.09 0.180 C +ATOM 237 C TYR A 38 31.355 -54.821 68.529 1.00 33.66 0.241 C +ATOM 238 O TYR A 38 32.288 -55.170 67.818 1.00 28.48 -0.271 OA +ATOM 239 CB TYR A 38 30.971 -55.767 70.808 1.00 37.48 0.073 C +ATOM 240 CG TYR A 38 30.029 -56.436 71.776 1.00 37.03 -0.056 A +ATOM 241 CD1 TYR A 38 28.884 -55.782 72.191 1.00 38.18 0.010 A +ATOM 242 CD2 TYR A 38 30.294 -57.701 72.302 1.00 35.54 0.010 A +ATOM 243 CE1 TYR A 38 28.017 -56.360 73.089 1.00 39.38 0.037 A +ATOM 244 CE2 TYR A 38 29.424 -58.295 73.211 1.00 36.25 0.037 A +ATOM 245 CZ TYR A 38 28.287 -57.613 73.606 1.00 37.38 0.065 A +ATOM 246 OH TYR A 38 27.392 -58.161 74.502 1.00 36.64 -0.361 OA +ATOM 247 HH TYR A 38 27.578 -59.022 74.857 1.00 0.00 0.217 HD +ATOM 248 N ASN A 39 30.978 -53.550 68.664 1.00 32.87 -0.346 N +ATOM 249 HN ASN A 39 30.017 -53.347 68.938 1.00 0.00 0.163 HD +ATOM 250 CA ASN A 39 31.907 -52.425 68.430 1.00 36.94 0.185 C +ATOM 251 C ASN A 39 32.990 -52.421 69.512 1.00 33.83 0.241 C +ATOM 252 O ASN A 39 32.670 -52.338 70.679 1.00 33.81 -0.271 OA +ATOM 253 CB ASN A 39 31.172 -51.076 68.471 1.00 40.47 0.137 C +ATOM 254 CG ASN A 39 30.109 -50.974 67.392 1.00 44.76 0.217 C +ATOM 255 OD1 ASN A 39 30.343 -51.350 66.235 1.00 46.33 -0.274 OA +ATOM 256 ND2 ASN A 39 28.920 -50.508 67.770 1.00 50.13 -0.370 N +ATOM 257 1HD2 ASN A 39 28.206 -50.439 67.045 1.00 0.00 0.159 HD +ATOM 258 2HD2 ASN A 39 28.727 -50.198 68.723 1.00 0.00 0.159 HD +ATOM 259 N LYS A 40 34.250 -52.486 69.109 1.00 32.57 -0.346 N +ATOM 260 HN LYS A 40 34.458 -52.264 68.135 1.00 0.00 0.163 HD +ATOM 261 CA LYS A 40 35.358 -52.859 69.984 1.00 33.26 0.176 C +ATOM 262 C LYS A 40 36.365 -51.729 70.225 1.00 34.63 0.241 C +ATOM 263 O LYS A 40 36.851 -51.144 69.272 1.00 35.94 -0.271 OA +ATOM 264 CB LYS A 40 36.033 -54.108 69.407 1.00 34.74 0.035 C +ATOM 265 CG LYS A 40 35.180 -55.354 69.641 1.00 34.87 0.004 C +ATOM 266 CD LYS A 40 35.716 -56.642 69.057 1.00 34.95 0.027 C +ATOM 267 CE LYS A 40 36.988 -57.064 69.741 1.00 38.42 0.229 C +ATOM 268 NZ LYS A 40 36.908 -57.177 71.233 1.00 38.57 -0.079 N +ATOM 269 HZ1 LYS A 40 37.770 -57.463 71.697 1.00 0.00 0.274 HD +ATOM 270 HZ2 LYS A 40 36.146 -57.801 71.496 1.00 0.00 0.274 HD +ATOM 271 HZ3 LYS A 40 36.570 -56.302 71.632 1.00 0.00 0.274 HD +ATOM 272 N TYR A 41 36.615 -51.413 71.511 1.00 35.88 -0.346 N +ATOM 273 HN TYR A 41 36.070 -51.902 72.221 1.00 0.00 0.163 HD +ATOM 274 CA TYR A 41 37.607 -50.423 71.990 1.00 33.87 0.180 C +ATOM 275 C TYR A 41 38.480 -51.135 73.012 1.00 33.61 0.241 C +ATOM 276 O TYR A 41 37.996 -52.075 73.664 1.00 32.71 -0.271 OA +ATOM 277 CB TYR A 41 36.947 -49.219 72.693 1.00 35.30 0.073 C +ATOM 278 CG TYR A 41 36.096 -48.368 71.802 1.00 37.14 -0.056 A +ATOM 279 CD1 TYR A 41 34.861 -48.833 71.344 1.00 41.65 0.010 A +ATOM 280 CD2 TYR A 41 36.541 -47.123 71.349 1.00 40.76 0.010 A +ATOM 281 CE1 TYR A 41 34.077 -48.073 70.478 1.00 43.26 0.037 A +ATOM 282 CE2 TYR A 41 35.772 -46.354 70.475 1.00 41.56 0.037 A +ATOM 283 CZ TYR A 41 34.535 -46.831 70.051 1.00 45.18 0.065 A +ATOM 284 OH TYR A 41 33.737 -46.080 69.214 1.00 47.77 -0.361 OA +ATOM 285 HH TYR A 41 32.893 -46.406 68.925 1.00 0.00 0.217 HD +ATOM 286 N SER A 42 39.756 -50.707 73.136 1.00 30.74 -0.344 N +ATOM 287 HN SER A 42 40.104 -50.030 72.457 1.00 0.00 0.163 HD +ATOM 288 CA SER A 42 40.669 -51.159 74.189 1.00 28.09 0.200 C +ATOM 289 C SER A 42 41.258 -49.949 74.926 1.00 28.02 0.243 C +ATOM 290 O SER A 42 41.402 -48.869 74.344 1.00 26.87 -0.271 OA +ATOM 291 CB SER A 42 41.802 -52.020 73.645 1.00 30.45 0.199 C +ATOM 292 OG SER A 42 41.338 -53.186 72.976 1.00 33.65 -0.398 OA +ATOM 293 HG SER A 42 42.045 -53.723 72.637 1.00 0.00 0.209 HD +ATOM 294 N VAL A 43 41.547 -50.130 76.225 1.00 28.46 -0.346 N +ATOM 295 HN VAL A 43 41.246 -50.994 76.675 1.00 0.00 0.163 HD +ATOM 296 CA VAL A 43 42.272 -49.147 77.022 1.00 29.83 0.180 C +ATOM 297 C VAL A 43 43.439 -49.827 77.699 1.00 30.64 0.241 C +ATOM 298 O VAL A 43 43.378 -51.030 77.989 1.00 31.08 -0.271 OA +ATOM 299 CB VAL A 43 41.433 -48.383 78.092 1.00 30.64 0.009 C +ATOM 300 CG1 VAL A 43 40.329 -47.588 77.448 1.00 32.08 0.012 C +ATOM 301 CG2 VAL A 43 40.823 -49.302 79.122 1.00 31.72 0.012 C +ATOM 302 N LEU A 44 44.502 -49.035 77.910 1.00 30.54 -0.346 N +ATOM 303 HN LEU A 44 44.484 -48.094 77.517 1.00 0.00 0.163 HD +ATOM 304 CA LEU A 44 45.672 -49.435 78.661 1.00 30.37 0.177 C +ATOM 305 C LEU A 44 45.679 -48.770 80.028 1.00 28.25 0.241 C +ATOM 306 O LEU A 44 45.547 -47.566 80.127 1.00 30.11 -0.271 OA +ATOM 307 CB LEU A 44 46.925 -49.026 77.893 1.00 30.48 0.038 C +ATOM 308 CG LEU A 44 48.258 -49.509 78.463 1.00 28.05 -0.020 C +ATOM 309 CD1 LEU A 44 48.379 -51.001 78.331 1.00 28.81 0.009 C +ATOM 310 CD2 LEU A 44 49.446 -48.832 77.787 1.00 27.97 0.009 C +ATOM 311 N LEU A 45 45.843 -49.575 81.067 1.00 29.00 -0.346 N +ATOM 312 HN LEU A 45 45.842 -50.581 80.898 1.00 0.00 0.163 HD +ATOM 313 CA LEU A 45 46.026 -49.109 82.443 1.00 30.00 0.177 C +ATOM 314 C LEU A 45 47.538 -49.159 82.724 1.00 28.65 0.243 C +ATOM 315 O LEU A 45 48.068 -50.229 83.021 1.00 28.47 -0.271 OA +ATOM 316 CB LEU A 45 45.250 -50.008 83.418 1.00 33.37 0.038 C +ATOM 317 CG LEU A 45 43.708 -49.864 83.541 1.00 37.04 -0.020 C +ATOM 318 CD1 LEU A 45 43.036 -49.481 82.239 1.00 38.49 0.009 C +ATOM 319 CD2 LEU A 45 43.052 -51.127 84.060 1.00 39.21 0.009 C +ATOM 320 N PRO A 46 48.247 -48.031 82.562 1.00 27.90 -0.337 N +ATOM 321 CA PRO A 46 49.706 -48.072 82.624 1.00 28.84 0.179 C +ATOM 322 C PRO A 46 50.267 -47.885 84.056 1.00 28.93 0.241 C +ATOM 323 O PRO A 46 49.991 -46.875 84.688 1.00 29.13 -0.271 OA +ATOM 324 CB PRO A 46 50.119 -46.921 81.689 1.00 29.05 0.037 C +ATOM 325 CG PRO A 46 48.867 -46.277 81.213 1.00 29.73 0.022 C +ATOM 326 CD PRO A 46 47.813 -46.674 82.207 1.00 29.77 0.127 C +ATOM 327 N LEU A 47 50.965 -48.904 84.564 1.00 29.50 -0.346 N +ATOM 328 HN LEU A 47 51.076 -49.742 83.994 1.00 0.00 0.163 HD +ATOM 329 CA LEU A 47 51.579 -48.887 85.889 1.00 32.12 0.177 C +ATOM 330 C LEU A 47 53.026 -48.436 85.823 1.00 33.16 0.241 C +ATOM 331 O LEU A 47 53.813 -49.012 85.091 1.00 31.34 -0.271 OA +ATOM 332 CB LEU A 47 51.587 -50.266 86.519 1.00 33.16 0.038 C +ATOM 333 CG LEU A 47 50.273 -50.705 87.134 1.00 36.86 -0.020 C +ATOM 334 CD1 LEU A 47 50.442 -52.147 87.589 1.00 39.05 0.009 C +ATOM 335 CD2 LEU A 47 49.842 -49.791 88.282 1.00 37.88 0.009 C +ATOM 336 N VAL A 48 53.359 -47.454 86.651 1.00 35.19 -0.346 N +ATOM 337 HN VAL A 48 52.642 -47.105 87.286 1.00 0.00 0.163 HD +ATOM 338 CA VAL A 48 54.678 -46.841 86.715 1.00 37.27 0.180 C +ATOM 339 C VAL A 48 55.192 -46.934 88.148 1.00 34.93 0.241 C +ATOM 340 O VAL A 48 54.511 -46.472 89.059 1.00 32.33 -0.271 OA +ATOM 341 CB VAL A 48 54.554 -45.352 86.347 1.00 40.61 0.009 C +ATOM 342 CG1 VAL A 48 55.858 -44.605 86.591 1.00 45.11 0.012 C +ATOM 343 CG2 VAL A 48 54.148 -45.207 84.883 1.00 45.33 0.012 C +ATOM 344 N ALA A 49 56.387 -47.487 88.338 1.00 36.00 -0.346 N +ATOM 345 HN ALA A 49 56.845 -47.950 87.553 1.00 0.00 0.163 HD +ATOM 346 CA ALA A 49 57.080 -47.455 89.656 1.00 40.78 0.172 C +ATOM 347 C ALA A 49 57.953 -46.203 89.850 1.00 41.66 0.240 C +ATOM 348 O ALA A 49 58.778 -45.918 89.024 1.00 47.69 -0.271 OA +ATOM 349 CB ALA A 49 57.915 -48.698 89.834 1.00 41.39 0.042 C +ATOM 350 N LYS A 50 57.776 -45.492 90.963 1.00 47.21 -0.346 N +ATOM 351 HN LYS A 50 57.161 -45.877 91.680 1.00 0.00 0.163 HD +ATOM 352 CA LYS A 50 58.407 -44.190 91.228 1.00 47.99 0.176 C +ATOM 353 C LYS A 50 58.493 -44.028 92.765 1.00 49.56 0.241 C +ATOM 354 O LYS A 50 57.492 -44.229 93.467 1.00 43.65 -0.271 OA +ATOM 355 CB LYS A 50 57.517 -43.088 90.642 1.00 54.47 0.035 C +ATOM 356 CG LYS A 50 58.184 -42.001 89.829 1.00 62.72 0.004 C +ATOM 357 CD LYS A 50 58.317 -40.701 90.609 1.00 70.59 0.027 C +ATOM 358 CE LYS A 50 57.013 -39.911 90.657 1.00 75.12 0.229 C +ATOM 359 NZ LYS A 50 56.960 -39.021 91.852 1.00 74.77 -0.079 N +ATOM 360 HZ1 LYS A 50 56.088 -38.493 91.884 1.00 0.00 0.274 HD +ATOM 361 HZ2 LYS A 50 57.772 -38.405 91.896 1.00 0.00 0.274 HD +ATOM 362 HZ3 LYS A 50 57.112 -39.544 92.714 1.00 0.00 0.274 HD +ATOM 363 N GLU A 51 59.682 -43.696 93.284 1.00 49.40 -0.346 N +ATOM 364 HN GLU A 51 60.477 -43.613 92.651 1.00 0.00 0.163 HD +ATOM 365 CA GLU A 51 59.904 -43.445 94.709 1.00 43.93 0.177 C +ATOM 366 C GLU A 51 59.518 -44.605 95.575 1.00 38.87 0.240 C +ATOM 367 O GLU A 51 59.008 -44.432 96.669 1.00 40.86 -0.271 OA +ATOM 368 CB GLU A 51 59.174 -42.185 95.171 1.00 51.40 0.045 C +ATOM 369 CG GLU A 51 59.653 -40.916 94.494 1.00 59.51 0.116 C +ATOM 370 CD GLU A 51 58.876 -39.686 94.933 1.00 70.89 0.172 C +ATOM 371 OE1 GLU A 51 58.842 -38.709 94.155 1.00 83.77 -0.648 OA +ATOM 372 OE2 GLU A 51 58.290 -39.682 96.044 1.00 78.42 -0.648 OA +ATOM 373 N GLY A 52 59.776 -45.797 95.081 1.00 38.77 -0.351 N +ATOM 374 HN GLY A 52 60.245 -45.861 94.178 1.00 0.00 0.163 HD +ATOM 375 CA GLY A 52 59.422 -47.020 95.765 1.00 41.51 0.225 C +ATOM 376 C GLY A 52 57.955 -47.437 95.749 1.00 45.30 0.236 C +ATOM 377 O GLY A 52 57.615 -48.403 96.430 1.00 49.45 -0.272 OA +ATOM 378 N LYS A 53 57.097 -46.767 94.970 1.00 43.42 -0.346 N +ATOM 379 HN LYS A 53 57.465 -46.073 94.319 1.00 0.00 0.163 HD +ATOM 380 CA LYS A 53 55.629 -46.994 95.016 1.00 48.49 0.176 C +ATOM 381 C LYS A 53 55.019 -47.138 93.617 1.00 42.79 0.241 C +ATOM 382 O LYS A 53 55.452 -46.471 92.675 1.00 38.98 -0.271 OA +ATOM 383 CB LYS A 53 54.954 -45.851 95.806 1.00 51.67 0.035 C +ATOM 384 CG LYS A 53 55.230 -45.971 97.310 1.00 61.93 0.004 C +ATOM 385 CD LYS A 53 54.971 -44.724 98.168 1.00 74.73 0.027 C +ATOM 386 CE LYS A 53 55.519 -43.407 97.604 1.00 80.53 0.229 C +ATOM 387 NZ LYS A 53 54.580 -42.709 96.664 1.00 82.31 -0.079 N +ATOM 388 HZ1 LYS A 53 54.944 -41.833 96.289 1.00 0.00 0.274 HD +ATOM 389 HZ2 LYS A 53 53.674 -42.559 97.108 1.00 0.00 0.274 HD +ATOM 390 HZ3 LYS A 53 54.300 -43.334 95.908 1.00 0.00 0.274 HD +ATOM 391 N LEU A 54 54.022 -48.009 93.465 1.00 41.84 -0.346 N +ATOM 392 HN LEU A 54 53.744 -48.606 94.244 1.00 0.00 0.163 HD +ATOM 393 CA LEU A 54 53.314 -48.112 92.159 1.00 38.43 0.177 C +ATOM 394 C LEU A 54 52.386 -46.923 91.997 1.00 34.22 0.241 C +ATOM 395 O LEU A 54 51.773 -46.472 92.985 1.00 36.40 -0.271 OA +ATOM 396 CB LEU A 54 52.545 -49.421 92.020 1.00 37.44 0.038 C +ATOM 397 CG LEU A 54 53.373 -50.696 91.925 1.00 40.29 -0.020 C +ATOM 398 CD1 LEU A 54 52.451 -51.902 91.970 1.00 42.52 0.009 C +ATOM 399 CD2 LEU A 54 54.248 -50.756 90.678 1.00 41.15 0.009 C +ATOM 400 N HIS A 55 52.327 -46.413 90.768 1.00 34.04 -0.346 N +ATOM 401 HN HIS A 55 52.960 -46.802 90.070 1.00 0.00 0.163 HD +ATOM 402 CA HIS A 55 51.417 -45.326 90.330 1.00 35.28 0.182 C +ATOM 403 C HIS A 55 50.667 -45.726 89.035 1.00 35.27 0.241 C +ATOM 404 O HIS A 55 51.160 -46.561 88.285 1.00 32.70 -0.271 OA +ATOM 405 CB HIS A 55 52.224 -44.089 89.953 1.00 37.12 0.093 C +ATOM 406 CG HIS A 55 52.967 -43.459 91.087 1.00 37.38 0.028 A +ATOM 407 ND1 HIS A 55 54.070 -44.044 91.677 1.00 38.95 -0.354 N +ATOM 408 HD1 HIS A 55 54.481 -44.938 91.409 1.00 0.00 0.166 HD +ATOM 409 CD2 HIS A 55 52.792 -42.270 91.703 1.00 35.72 0.114 A +ATOM 410 CE1 HIS A 55 54.506 -43.259 92.643 1.00 38.27 0.180 A +ATOM 411 NE2 HIS A 55 53.758 -42.172 92.669 1.00 38.23 -0.360 N +ATOM 412 HE2 HIS A 55 53.880 -41.385 93.306 1.00 0.00 0.166 HD +ATOM 413 N LEU A 56 49.504 -45.110 88.776 1.00 34.13 -0.346 N +ATOM 414 HN LEU A 56 49.072 -44.563 89.521 1.00 0.00 0.163 HD +ATOM 415 CA LEU A 56 48.820 -45.180 87.480 1.00 33.44 0.177 C +ATOM 416 C LEU A 56 49.001 -43.866 86.698 1.00 33.43 0.241 C +ATOM 417 O LEU A 56 48.935 -42.773 87.262 1.00 31.55 -0.271 OA +ATOM 418 CB LEU A 56 47.314 -45.443 87.652 1.00 34.80 0.038 C +ATOM 419 CG LEU A 56 46.856 -46.892 87.889 1.00 36.73 -0.020 C +ATOM 420 CD1 LEU A 56 45.415 -46.965 88.403 1.00 40.12 0.009 C +ATOM 421 CD2 LEU A 56 46.955 -47.721 86.629 1.00 34.07 0.009 C +ATOM 422 N LEU A 57 49.175 -43.997 85.390 1.00 32.43 -0.346 N +ATOM 423 HN LEU A 57 49.261 -44.940 85.010 1.00 0.00 0.163 HD +ATOM 424 CA LEU A 57 49.251 -42.871 84.458 1.00 34.60 0.177 C +ATOM 425 C LEU A 57 47.896 -42.577 83.762 1.00 35.03 0.241 C +ATOM 426 O LEU A 57 47.314 -43.484 83.137 1.00 31.31 -0.271 OA +ATOM 427 CB LEU A 57 50.316 -43.201 83.400 1.00 36.89 0.038 C +ATOM 428 CG LEU A 57 50.673 -42.152 82.342 1.00 40.14 -0.020 C +ATOM 429 CD1 LEU A 57 52.143 -42.229 81.977 1.00 40.63 0.009 C +ATOM 430 CD2 LEU A 57 49.856 -42.360 81.074 1.00 43.79 0.009 C +ATOM 431 N PHE A 58 47.443 -41.310 83.845 1.00 34.61 -0.346 N +ATOM 432 HN PHE A 58 48.004 -40.640 84.370 1.00 0.00 0.163 HD +ATOM 433 CA PHE A 58 46.192 -40.824 83.230 1.00 34.73 0.180 C +ATOM 434 C PHE A 58 46.476 -39.752 82.169 1.00 39.11 0.241 C +ATOM 435 O PHE A 58 47.558 -39.145 82.152 1.00 42.59 -0.271 OA +ATOM 436 CB PHE A 58 45.263 -40.219 84.306 1.00 35.21 0.073 C +ATOM 437 CG PHE A 58 44.878 -41.187 85.423 1.00 35.55 -0.056 A +ATOM 438 CD1 PHE A 58 45.727 -41.405 86.513 1.00 35.04 0.007 A +ATOM 439 CD2 PHE A 58 43.680 -41.905 85.369 1.00 33.75 0.007 A +ATOM 440 CE1 PHE A 58 45.384 -42.285 87.519 1.00 35.29 0.001 A +ATOM 441 CE2 PHE A 58 43.345 -42.805 86.360 1.00 33.87 0.001 A +ATOM 442 CZ PHE A 58 44.176 -42.975 87.453 1.00 36.47 0.000 A +ATOM 443 N THR A 59 45.510 -39.538 81.274 1.00 39.45 -0.344 N +ATOM 444 HN THR A 59 44.712 -40.174 81.268 1.00 0.00 0.163 HD +ATOM 445 CA THR A 59 45.526 -38.443 80.297 1.00 37.61 0.205 C +ATOM 446 C THR A 59 44.362 -37.520 80.601 1.00 39.16 0.243 C +ATOM 447 O THR A 59 43.324 -37.982 81.086 1.00 39.15 -0.271 OA +ATOM 448 CB THR A 59 45.341 -38.928 78.849 1.00 37.75 0.146 C +ATOM 449 OG1 THR A 59 44.091 -39.614 78.720 1.00 44.11 -0.393 OA +ATOM 450 HG1 THR A 59 43.387 -39.038 78.995 1.00 0.00 0.210 HD +ATOM 451 CG2 THR A 59 46.468 -39.851 78.409 1.00 35.82 0.042 C +ATOM 452 N VAL A 60 44.550 -36.220 80.358 1.00 36.94 -0.346 N +ATOM 453 HN VAL A 60 45.503 -35.870 80.256 1.00 0.00 0.163 HD +ATOM 454 CA VAL A 60 43.443 -35.289 80.234 1.00 36.16 0.180 C +ATOM 455 C VAL A 60 43.195 -35.166 78.724 1.00 40.02 0.241 C +ATOM 456 O VAL A 60 44.107 -34.817 77.955 1.00 38.32 -0.271 OA +ATOM 457 CB VAL A 60 43.771 -33.918 80.858 1.00 37.55 0.009 C +ATOM 458 CG1 VAL A 60 42.581 -32.959 80.774 1.00 37.42 0.012 C +ATOM 459 CG2 VAL A 60 44.205 -34.074 82.308 1.00 36.21 0.012 C +ATOM 460 N ARG A 61 41.981 -35.488 78.288 1.00 41.09 -0.346 N +ATOM 461 HN ARG A 61 41.289 -35.842 78.948 1.00 0.00 0.163 HD +ATOM 462 CA ARG A 61 41.620 -35.342 76.871 1.00 48.19 0.176 C +ATOM 463 C ARG A 61 41.643 -33.880 76.414 1.00 47.15 0.241 C +ATOM 464 O ARG A 61 41.298 -32.989 77.189 1.00 45.38 -0.271 OA +ATOM 465 CB ARG A 61 40.221 -35.893 76.619 1.00 53.27 0.036 C +ATOM 466 CG ARG A 61 40.125 -37.404 76.767 1.00 58.55 0.023 C +ATOM 467 CD ARG A 61 38.667 -37.852 76.842 1.00 62.72 0.138 C +ATOM 468 NE ARG A 61 38.005 -37.775 75.539 1.00 64.67 -0.227 N +ATOM 469 HE ARG A 61 37.364 -36.997 75.384 1.00 0.00 0.177 HD +ATOM 470 CZ ARG A 61 38.173 -38.645 74.532 1.00 70.61 0.665 C +ATOM 471 NH1 ARG A 61 38.989 -39.699 74.648 1.00 66.43 -0.235 N +ATOM 472 1HH1 ARG A 61 39.496 -39.836 75.522 1.00 0.00 0.174 HD +ATOM 473 2HH1 ARG A 61 39.117 -40.361 73.882 1.00 0.00 0.174 HD +ATOM 474 NH2 ARG A 61 37.509 -38.465 73.387 1.00 75.85 -0.235 N +ATOM 475 1HH2 ARG A 61 36.887 -37.661 73.299 1.00 0.00 0.174 HD +ATOM 476 2HH2 ARG A 61 37.637 -39.127 72.621 1.00 0.00 0.174 HD +ATOM 477 N SER A 62 42.045 -33.647 75.168 1.00 48.53 -0.344 N +ATOM 478 HN SER A 62 42.329 -34.434 74.585 1.00 0.00 0.163 HD +ATOM 479 CA SER A 62 42.093 -32.287 74.605 1.00 61.00 0.200 C +ATOM 480 C SER A 62 40.732 -31.576 74.625 1.00 64.55 0.243 C +ATOM 481 O SER A 62 39.684 -32.227 74.572 1.00 61.56 -0.271 OA +ATOM 482 CB SER A 62 42.589 -32.309 73.153 1.00 62.69 0.199 C +ATOM 483 OG SER A 62 42.380 -31.045 72.539 1.00 64.72 -0.398 OA +ATOM 484 HG SER A 62 42.687 -31.059 71.640 1.00 0.00 0.209 HD +ATOM 485 N GLU A 63 40.769 -30.243 74.665 1.00 70.54 -0.346 N +ATOM 486 HN GLU A 63 41.672 -29.778 74.762 1.00 0.00 0.163 HD +ATOM 487 CA GLU A 63 39.545 -29.417 74.574 1.00 77.31 0.177 C +ATOM 488 C GLU A 63 38.844 -29.481 73.208 1.00 83.41 0.241 C +ATOM 489 O GLU A 63 37.617 -29.542 73.158 1.00 81.58 -0.271 OA +ATOM 490 CB GLU A 63 39.846 -27.961 74.925 1.00 77.49 0.045 C +ATOM 491 CG GLU A 63 40.314 -27.750 76.357 1.00 81.08 0.116 C +ATOM 492 CD GLU A 63 39.310 -28.237 77.390 1.00 83.76 0.172 C +ATOM 493 OE1 GLU A 63 38.101 -28.334 77.073 1.00 84.32 -0.648 OA +ATOM 494 OE2 GLU A 63 39.734 -28.527 78.527 1.00 87.96 -0.648 OA +ATOM 495 N LYS A 64 39.632 -29.485 72.124 1.00 94.29 -0.346 N +ATOM 496 HN LYS A 64 40.631 -29.329 72.262 1.00 0.00 0.163 HD +ATOM 497 CA LYS A 64 39.151 -29.701 70.734 1.00 96.55 0.176 C +ATOM 498 C LYS A 64 38.188 -30.887 70.550 1.00 93.59 0.241 C +ATOM 499 O LYS A 64 37.279 -30.833 69.727 1.00100.90 -0.271 OA +ATOM 500 CB LYS A 64 40.339 -29.953 69.777 1.00102.92 0.035 C +ATOM 501 CG LYS A 64 41.251 -28.766 69.490 1.00109.14 0.004 C +ATOM 502 CD LYS A 64 42.378 -29.168 68.521 1.00113.30 0.027 C +ATOM 503 CE LYS A 64 41.929 -29.155 67.050 1.00117.46 0.229 C +ATOM 504 NZ LYS A 64 41.487 -27.796 66.576 1.00120.01 -0.079 N +ATOM 505 HZ1 LYS A 64 41.189 -27.787 65.600 1.00 0.00 0.274 HD +ATOM 506 HZ2 LYS A 64 42.215 -27.100 66.739 1.00 0.00 0.274 HD +ATOM 507 HZ3 LYS A 64 40.757 -27.420 67.181 1.00 0.00 0.274 HD +ATOM 508 N LEU A 65 38.409 -31.959 71.297 1.00 91.22 -0.346 N +ATOM 509 HN LEU A 65 39.031 -31.885 72.102 1.00 0.00 0.163 HD +ATOM 510 CA LEU A 65 37.787 -33.237 70.998 1.00 93.53 0.177 C +ATOM 511 C LEU A 65 36.260 -33.240 70.905 1.00 97.97 0.241 C +ATOM 512 O LEU A 65 35.569 -32.605 71.704 1.00 89.78 -0.271 OA +ATOM 513 CB LEU A 65 38.248 -34.312 72.002 1.00 91.00 0.038 C +ATOM 514 CG LEU A 65 39.674 -34.863 71.837 1.00 91.92 -0.020 C +ATOM 515 CD1 LEU A 65 39.884 -36.083 72.729 1.00 88.15 0.009 C +ATOM 516 CD2 LEU A 65 40.006 -35.214 70.388 1.00 90.32 0.009 C +ATOM 517 N ARG A 66 35.799 -33.869 69.822 1.00107.53 -0.346 N +ATOM 518 HN ARG A 66 36.349 -33.772 68.968 1.00 0.00 0.163 HD +ATOM 519 CA ARG A 66 34.574 -34.692 69.732 1.00110.13 0.176 C +ATOM 520 C ARG A 66 33.827 -35.000 71.070 1.00104.48 0.241 C +ATOM 521 O ARG A 66 33.156 -34.125 71.613 1.00 97.31 -0.271 OA +ATOM 522 CB ARG A 66 34.954 -35.996 68.975 1.00115.40 0.036 C +ATOM 523 CG ARG A 66 36.307 -36.593 69.418 1.00116.99 0.023 C +ATOM 524 CD ARG A 66 36.338 -38.115 69.501 1.00117.50 0.138 C +ATOM 525 NE ARG A 66 36.420 -38.728 68.179 1.00125.39 -0.227 N +ATOM 526 HE ARG A 66 35.565 -39.135 67.800 1.00 0.00 0.177 HD +ATOM 527 CZ ARG A 66 37.521 -38.801 67.422 1.00122.17 0.665 C +ATOM 528 NH1 ARG A 66 38.690 -38.293 67.826 1.00114.96 -0.235 N +ATOM 529 1HH1 ARG A 66 39.529 -38.349 67.249 1.00 0.00 0.174 HD +ATOM 530 2HH1 ARG A 66 38.748 -37.842 68.739 1.00 0.00 0.174 HD +ATOM 531 NH2 ARG A 66 37.446 -39.389 66.231 1.00121.03 -0.235 N +ATOM 532 1HH2 ARG A 66 38.285 -39.445 65.654 1.00 0.00 0.174 HD +ATOM 533 2HH2 ARG A 66 36.554 -39.777 65.923 1.00 0.00 0.174 HD +ATOM 534 N ARG A 67 33.945 -36.222 71.593 1.00103.29 -0.346 N +ATOM 535 HN ARG A 67 34.564 -36.887 71.129 1.00 0.00 0.163 HD +ATOM 536 CA ARG A 67 33.241 -36.659 72.788 1.00102.09 0.176 C +ATOM 537 C ARG A 67 34.125 -36.397 74.024 1.00 94.43 0.241 C +ATOM 538 O ARG A 67 35.283 -36.820 74.071 1.00 88.70 -0.271 OA +ATOM 539 CB ARG A 67 32.910 -38.164 72.658 1.00115.39 0.036 C +ATOM 540 CG ARG A 67 32.044 -38.783 73.770 1.00120.49 0.023 C +ATOM 541 CD ARG A 67 31.725 -40.270 73.548 1.00122.72 0.138 C +ATOM 542 NE ARG A 67 32.809 -41.009 72.879 1.00127.07 -0.227 N +ATOM 543 HE ARG A 67 32.655 -41.276 71.907 1.00 0.00 0.177 HD +ATOM 544 CZ ARG A 67 33.978 -41.363 73.428 1.00118.95 0.665 C +ATOM 545 NH1 ARG A 67 34.267 -41.069 74.695 1.00116.64 -0.235 N +ATOM 546 1HH1 ARG A 67 33.579 -40.567 75.256 1.00 0.00 0.174 HD +ATOM 547 2HH1 ARG A 67 35.157 -41.339 75.113 1.00 0.00 0.174 HD +ATOM 548 NH2 ARG A 67 34.879 -42.020 72.694 1.00112.91 -0.235 N +ATOM 549 1HH2 ARG A 67 34.658 -42.245 71.724 1.00 0.00 0.174 HD +ATOM 550 2HH2 ARG A 67 35.769 -42.290 73.112 1.00 0.00 0.174 HD +ATOM 551 N ALA A 68 33.573 -35.677 75.000 1.00 84.97 -0.346 N +ATOM 552 HN ALA A 68 32.728 -35.148 74.786 1.00 0.00 0.163 HD +ATOM 553 CA ALA A 68 34.109 -35.599 76.369 1.00 79.74 0.172 C +ATOM 554 C ALA A 68 35.438 -34.838 76.477 1.00 77.99 0.243 C +ATOM 555 O ALA A 68 36.406 -35.351 77.050 1.00 79.77 -0.271 OA +ATOM 556 CB ALA A 68 34.218 -37.004 76.979 1.00 75.16 0.042 C +ATOM 557 N PRO A 69 35.475 -33.590 75.969 1.00 72.09 -0.337 N +ATOM 558 CA PRO A 69 36.718 -32.823 76.012 1.00 67.05 0.179 C +ATOM 559 C PRO A 69 37.081 -32.455 77.448 1.00 62.12 0.241 C +ATOM 560 O PRO A 69 36.187 -32.303 78.288 1.00 57.63 -0.271 OA +ATOM 561 CB PRO A 69 36.371 -31.565 75.208 1.00 70.41 0.037 C +ATOM 562 CG PRO A 69 34.919 -31.349 75.503 1.00 70.15 0.022 C +ATOM 563 CD PRO A 69 34.321 -32.732 75.618 1.00 70.71 0.127 C +ATOM 564 N GLY A 70 38.375 -32.331 77.738 1.00 59.56 -0.351 N +ATOM 565 HN GLY A 70 39.067 -32.513 77.011 1.00 0.00 0.163 HD +ATOM 566 CA GLY A 70 38.831 -31.938 79.082 1.00 53.72 0.225 C +ATOM 567 C GLY A 70 38.753 -33.018 80.170 1.00 53.02 0.236 C +ATOM 568 O GLY A 70 39.200 -32.751 81.279 1.00 54.77 -0.272 OA +ATOM 569 N GLU A 71 38.223 -34.222 79.871 1.00 49.53 -0.346 N +ATOM 570 HN GLU A 71 37.921 -34.395 78.912 1.00 0.00 0.163 HD +ATOM 571 CA GLU A 71 38.059 -35.305 80.870 1.00 54.05 0.177 C +ATOM 572 C GLU A 71 39.302 -36.186 81.077 1.00 45.47 0.241 C +ATOM 573 O GLU A 71 40.121 -36.390 80.168 1.00 38.87 -0.271 OA +ATOM 574 CB GLU A 71 36.884 -36.239 80.525 1.00 61.99 0.045 C +ATOM 575 CG GLU A 71 35.523 -35.553 80.376 1.00 75.34 0.116 C +ATOM 576 CD GLU A 71 34.810 -35.227 81.687 1.00 80.01 0.172 C +ATOM 577 OE1 GLU A 71 33.564 -35.272 81.689 1.00 89.68 -0.648 OA +ATOM 578 OE2 GLU A 71 35.461 -34.916 82.711 1.00 92.16 -0.648 OA +ATOM 579 N VAL A 72 39.387 -36.716 82.287 1.00 38.85 -0.346 N +ATOM 580 HN VAL A 72 38.675 -36.475 82.976 1.00 0.00 0.163 HD +ATOM 581 CA VAL A 72 40.442 -37.618 82.673 1.00 38.12 0.180 C +ATOM 582 C VAL A 72 40.059 -39.017 82.174 1.00 39.02 0.241 C +ATOM 583 O VAL A 72 38.972 -39.515 82.481 1.00 39.98 -0.271 OA +ATOM 584 CB VAL A 72 40.697 -37.578 84.200 1.00 35.88 0.009 C +ATOM 585 CG1 VAL A 72 41.708 -38.635 84.628 1.00 37.80 0.012 C +ATOM 586 CG2 VAL A 72 41.210 -36.207 84.599 1.00 35.07 0.012 C +ATOM 587 N CYS A 73 40.963 -39.619 81.401 0.62 41.19 -0.345 N +ATOM 588 HN CYS A 73 41.847 -39.136 81.237 1.00 0.00 0.163 HD +ATOM 589 CA CYS A 73 40.772 -40.923 80.774 0.62 42.06 0.186 C +ATOM 590 C CYS A 73 42.100 -41.721 80.851 0.62 38.81 0.242 C +ATOM 591 O CYS A 73 43.119 -41.205 81.310 0.62 35.54 -0.271 OA +ATOM 592 CB CYS A 73 40.331 -40.717 79.311 0.62 48.22 0.120 C +ATOM 593 SG CYS A 73 38.976 -41.782 78.753 0.62 64.83 -0.095 SA +ATOM 594 N PHE A 74 42.059 -42.985 80.445 1.00 34.03 -0.346 N +ATOM 595 HN PHE A 74 41.146 -43.416 80.298 1.00 0.00 0.163 HD +ATOM 596 CA PHE A 74 43.237 -43.779 80.201 1.00 30.91 0.181 C +ATOM 597 C PHE A 74 43.484 -43.751 78.693 1.00 30.88 0.243 C +ATOM 598 O PHE A 74 42.572 -43.505 77.916 1.00 31.10 -0.271 OA +ATOM 599 CB PHE A 74 43.026 -45.238 80.651 1.00 30.60 0.073 C +ATOM 600 CG PHE A 74 43.034 -45.438 82.142 1.00 30.58 -0.056 A +ATOM 601 CD1 PHE A 74 44.201 -45.218 82.881 1.00 30.01 0.007 A +ATOM 602 CD2 PHE A 74 41.897 -45.889 82.809 1.00 30.54 0.007 A +ATOM 603 CE1 PHE A 74 44.231 -45.387 84.243 1.00 29.15 0.001 A +ATOM 604 CE2 PHE A 74 41.916 -46.080 84.190 1.00 30.42 0.001 A +ATOM 605 CZ PHE A 74 43.085 -45.842 84.902 1.00 32.63 0.000 A +ATOM 606 N PRO A 75 44.731 -43.989 78.271 1.00 31.11 -0.337 N +ATOM 607 CA PRO A 75 44.985 -44.098 76.840 1.00 30.56 0.179 A +ATOM 608 C PRO A 75 44.202 -45.260 76.217 1.00 32.16 0.241 C +ATOM 609 O PRO A 75 44.038 -46.322 76.851 1.00 29.88 -0.271 OA +ATOM 610 CB PRO A 75 46.494 -44.391 76.749 1.00 30.04 0.037 A +ATOM 611 CG PRO A 75 47.037 -44.360 78.121 1.00 30.31 0.022 A +ATOM 612 CD PRO A 75 45.949 -44.099 79.100 1.00 29.75 0.127 A +ATOM 613 N GLY A 76 43.733 -45.072 74.987 1.00 33.20 -0.351 N +ATOM 614 HN GLY A 76 43.888 -44.180 74.518 1.00 0.00 0.163 HD +ATOM 615 CA GLY A 76 42.997 -46.132 74.302 1.00 34.02 0.225 C +ATOM 616 C GLY A 76 42.171 -45.634 73.157 1.00 32.68 0.235 C +ATOM 617 O GLY A 76 42.167 -44.465 72.880 1.00 28.88 -0.272 OA +ATOM 618 N GLY A 77 41.445 -46.537 72.511 1.00 34.36 -0.351 N +ATOM 619 HN GLY A 77 41.455 -47.507 72.825 1.00 0.00 0.163 HD +ATOM 620 CA GLY A 77 40.637 -46.166 71.364 1.00 32.05 0.225 C +ATOM 621 C GLY A 77 40.092 -47.348 70.628 1.00 34.62 0.236 C +ATOM 622 O GLY A 77 40.163 -48.493 71.105 1.00 35.31 -0.272 OA +ATOM 623 N LYS A 78 39.587 -47.065 69.431 1.00 36.08 -0.346 N +ATOM 624 HN LYS A 78 39.765 -46.142 69.035 1.00 0.00 0.163 HD +ATOM 625 CA LYS A 78 38.793 -48.009 68.659 1.00 34.84 0.176 C +ATOM 626 C LYS A 78 39.651 -48.998 67.920 1.00 31.95 0.241 C +ATOM 627 O LYS A 78 40.637 -48.634 67.342 1.00 35.70 -0.271 OA +ATOM 628 CB LYS A 78 37.942 -47.228 67.676 1.00 37.60 0.035 C +ATOM 629 CG LYS A 78 36.913 -48.045 66.927 1.00 44.20 0.004 C +ATOM 630 CD LYS A 78 35.795 -47.121 66.455 1.00 50.79 0.027 C +ATOM 631 CE LYS A 78 34.945 -47.734 65.341 1.00 56.26 0.229 C +ATOM 632 NZ LYS A 78 34.497 -49.118 65.633 1.00 56.19 -0.079 N +ATOM 633 HZ1 LYS A 78 33.930 -49.527 64.890 1.00 0.00 0.274 HD +ATOM 634 HZ2 LYS A 78 34.006 -49.158 66.526 1.00 0.00 0.274 HD +ATOM 635 HZ3 LYS A 78 35.293 -49.717 65.851 1.00 0.00 0.274 HD +ATOM 636 N ARG A 79 39.281 -50.270 67.923 1.00 33.69 -0.346 N +ATOM 637 HN ARG A 79 38.455 -50.550 68.452 1.00 0.00 0.163 HD +ATOM 638 CA ARG A 79 40.039 -51.286 67.177 1.00 32.28 0.176 C +ATOM 639 C ARG A 79 39.987 -51.018 65.690 1.00 30.58 0.241 C +ATOM 640 O ARG A 79 39.001 -50.495 65.204 1.00 27.95 -0.271 OA +ATOM 641 CB ARG A 79 39.484 -52.671 67.430 1.00 33.26 0.036 C +ATOM 642 CG ARG A 79 40.287 -53.776 66.755 1.00 33.99 0.023 C +ATOM 643 CD ARG A 79 39.974 -55.139 67.335 1.00 35.30 0.138 C +ATOM 644 NE ARG A 79 40.590 -56.243 66.573 1.00 36.42 -0.227 N +ATOM 645 HE ARG A 79 40.933 -56.037 65.635 1.00 0.00 0.177 HD +ATOM 646 CZ ARG A 79 40.731 -57.496 67.025 1.00 36.61 0.665 C +ATOM 647 NH1 ARG A 79 40.332 -57.845 68.255 1.00 38.42 -0.235 N +ATOM 648 1HH1 ARG A 79 39.904 -57.135 68.850 1.00 0.00 0.174 HD +ATOM 649 2HH1 ARG A 79 40.439 -58.799 68.599 1.00 0.00 0.174 HD +ATOM 650 NH2 ARG A 79 41.287 -58.419 66.252 1.00 39.92 -0.235 N +ATOM 651 1HH2 ARG A 79 41.591 -58.153 65.315 1.00 0.00 0.174 HD +ATOM 652 2HH2 ARG A 79 41.394 -59.373 66.596 1.00 0.00 0.174 HD +ATOM 653 N ASP A 80 41.064 -51.354 64.976 1.00 30.89 -0.346 N +ATOM 654 HN ASP A 80 41.880 -51.739 65.452 1.00 0.00 0.163 HD +ATOM 655 CA ASP A 80 41.097 -51.181 63.528 1.00 31.87 0.186 C +ATOM 656 C ASP A 80 41.639 -52.439 62.856 1.00 33.18 0.243 C +ATOM 657 O ASP A 80 42.096 -53.368 63.554 1.00 33.76 -0.271 OA +ATOM 658 CB ASP A 80 41.776 -49.830 63.112 1.00 30.86 0.147 C +ATOM 659 CG ASP A 80 43.324 -49.888 62.945 1.00 30.60 0.175 C +ATOM 660 OD1 ASP A 80 43.988 -50.954 62.889 1.00 31.12 -0.648 OA +ATOM 661 OD2 ASP A 80 43.883 -48.783 62.826 1.00 31.84 -0.648 OA +ATOM 662 N PRO A 81 41.570 -52.505 61.506 1.00 33.56 -0.337 N +ATOM 663 CA PRO A 81 41.875 -53.809 60.884 1.00 33.85 0.179 C +ATOM 664 C PRO A 81 43.313 -54.240 60.945 1.00 35.35 0.241 C +ATOM 665 O PRO A 81 43.571 -55.432 60.765 1.00 37.07 -0.271 OA +ATOM 666 CB PRO A 81 41.414 -53.637 59.429 1.00 34.00 0.037 C +ATOM 667 CG PRO A 81 40.430 -52.516 59.463 1.00 33.75 0.022 C +ATOM 668 CD PRO A 81 40.946 -51.585 60.540 1.00 33.59 0.127 C +ATOM 669 N THR A 82 44.246 -53.313 61.210 1.00 39.97 -0.344 N +ATOM 670 HN THR A 82 43.969 -52.335 61.296 1.00 0.00 0.163 HD +ATOM 671 CA THR A 82 45.680 -53.683 61.382 1.00 39.57 0.205 C +ATOM 672 C THR A 82 45.993 -54.397 62.724 1.00 43.20 0.243 C +ATOM 673 O THR A 82 47.052 -55.035 62.844 1.00 41.80 -0.271 OA +ATOM 674 CB THR A 82 46.654 -52.471 61.249 1.00 39.22 0.146 C +ATOM 675 OG1 THR A 82 46.741 -51.743 62.475 1.00 39.38 -0.393 OA +ATOM 676 HG1 THR A 82 47.334 -51.005 62.394 1.00 0.00 0.210 HD +ATOM 677 CG2 THR A 82 46.243 -51.498 60.149 1.00 41.48 0.042 C +ATOM 678 N ASP A 83 45.115 -54.269 63.738 1.00 42.22 -0.345 N +ATOM 679 HN ASP A 83 44.241 -53.767 63.583 1.00 0.00 0.163 HD +ATOM 680 CA ASP A 83 45.397 -54.844 65.073 1.00 38.14 0.186 C +ATOM 681 C ASP A 83 45.251 -56.369 65.027 1.00 39.26 0.241 C +ATOM 682 O ASP A 83 44.193 -56.864 64.622 1.00 40.53 -0.271 OA +ATOM 683 CB ASP A 83 44.452 -54.282 66.132 1.00 34.13 0.147 C +ATOM 684 CG ASP A 83 44.579 -52.793 66.314 1.00 32.80 0.175 C +ATOM 685 OD1 ASP A 83 45.704 -52.277 66.312 1.00 31.27 -0.648 OA +ATOM 686 OD2 ASP A 83 43.544 -52.113 66.481 1.00 31.18 -0.648 OA +ATOM 687 N MET A 84 46.300 -57.087 65.444 1.00 39.04 -0.346 N +ATOM 688 HN MET A 84 47.158 -56.590 65.685 1.00 0.00 0.163 HD +ATOM 689 CA MET A 84 46.286 -58.562 65.576 1.00 42.03 0.177 C +ATOM 690 C MET A 84 45.330 -59.091 66.654 1.00 39.18 0.241 C +ATOM 691 O MET A 84 44.823 -60.213 66.549 1.00 37.06 -0.271 OA +ATOM 692 CB MET A 84 47.698 -59.102 65.911 1.00 49.01 0.045 C +ATOM 693 CG MET A 84 48.688 -59.205 64.736 1.00 63.07 0.076 C +ATOM 694 SD MET A 84 48.495 -60.514 63.462 1.00 76.17 -0.173 SA +ATOM 695 CE MET A 84 47.756 -61.900 64.352 1.00 79.33 0.089 C +ATOM 696 N ASP A 85 45.175 -58.333 67.736 1.00 37.50 -0.346 N +ATOM 697 HN ASP A 85 45.694 -57.457 67.795 1.00 0.00 0.163 HD +ATOM 698 CA ASP A 85 44.293 -58.699 68.848 1.00 34.95 0.186 C +ATOM 699 C ASP A 85 43.975 -57.408 69.603 1.00 33.63 0.241 C +ATOM 700 O ASP A 85 44.454 -56.332 69.192 1.00 33.49 -0.271 OA +ATOM 701 CB ASP A 85 44.948 -59.798 69.724 1.00 34.17 0.147 C +ATOM 702 CG ASP A 85 46.339 -59.407 70.256 1.00 37.77 0.175 C +ATOM 703 OD1 ASP A 85 46.664 -58.205 70.338 1.00 33.85 -0.648 OA +ATOM 704 OD2 ASP A 85 47.102 -60.321 70.641 1.00 41.15 -0.648 OA +ATOM 705 N ASP A 86 43.207 -57.510 70.692 1.00 30.84 -0.345 N +ATOM 706 HN ASP A 86 42.943 -58.443 71.010 1.00 0.00 0.163 HD +ATOM 707 CA ASP A 86 42.717 -56.341 71.465 1.00 31.03 0.186 C +ATOM 708 C ASP A 86 43.805 -55.582 72.224 1.00 29.07 0.241 C +ATOM 709 O ASP A 86 43.698 -54.367 72.441 1.00 30.37 -0.271 OA +ATOM 710 CB ASP A 86 41.548 -56.738 72.408 1.00 30.59 0.147 C +ATOM 711 CG ASP A 86 40.250 -57.053 71.636 1.00 32.89 0.175 C +ATOM 712 OD1 ASP A 86 39.880 -56.277 70.723 1.00 34.99 -0.648 OA +ATOM 713 OD2 ASP A 86 39.586 -58.074 71.935 1.00 38.14 -0.648 OA +ATOM 714 N ALA A 87 44.838 -56.302 72.620 1.00 29.85 -0.346 N +ATOM 715 HN ALA A 87 44.807 -57.313 72.490 1.00 0.00 0.163 HD +ATOM 716 CA ALA A 87 46.033 -55.708 73.242 1.00 30.49 0.172 C +ATOM 717 C ALA A 87 46.778 -54.807 72.265 1.00 30.32 0.240 C +ATOM 718 O ALA A 87 47.219 -53.700 72.601 1.00 27.57 -0.271 OA +ATOM 719 CB ALA A 87 46.956 -56.818 73.720 1.00 30.21 0.042 C +ATOM 720 N ALA A 88 46.909 -55.285 71.029 1.00 32.63 -0.346 N +ATOM 721 HN ALA A 88 46.572 -56.223 70.811 1.00 0.00 0.163 HD +ATOM 722 CA ALA A 88 47.537 -54.470 69.973 1.00 33.06 0.172 C +ATOM 723 C ALA A 88 46.848 -53.112 69.820 1.00 31.74 0.240 C +ATOM 724 O ALA A 88 47.529 -52.118 69.698 1.00 33.48 -0.271 OA +ATOM 725 CB ALA A 88 47.594 -55.223 68.659 1.00 33.25 0.042 C +ATOM 726 N THR A 89 45.511 -53.072 69.904 1.00 31.24 -0.344 N +ATOM 727 HN THR A 89 44.998 -53.950 69.985 1.00 0.00 0.163 HD +ATOM 728 CA THR A 89 44.746 -51.795 69.883 1.00 29.02 0.205 C +ATOM 729 C THR A 89 45.162 -50.825 70.968 1.00 31.56 0.243 C +ATOM 730 O THR A 89 45.295 -49.602 70.727 1.00 30.14 -0.271 OA +ATOM 731 CB THR A 89 43.226 -52.044 70.066 1.00 26.92 0.146 C +ATOM 732 OG1 THR A 89 42.748 -52.928 69.040 1.00 26.23 -0.393 OA +ATOM 733 HG1 THR A 89 41.817 -53.081 69.152 1.00 0.00 0.210 HD +ATOM 734 CG2 THR A 89 42.423 -50.724 70.047 1.00 25.60 0.042 C +ATOM 735 N ALA A 90 45.320 -51.371 72.178 1.00 32.53 -0.346 N +ATOM 736 HN ALA A 90 45.170 -52.373 72.295 1.00 0.00 0.163 HD +ATOM 737 CA ALA A 90 45.701 -50.571 73.331 1.00 30.91 0.172 C +ATOM 738 C ALA A 90 47.111 -49.976 73.161 1.00 29.69 0.240 C +ATOM 739 O ALA A 90 47.320 -48.803 73.416 1.00 29.72 -0.271 OA +ATOM 740 CB ALA A 90 45.623 -51.414 74.591 1.00 30.30 0.042 C +ATOM 741 N LEU A 91 48.053 -50.803 72.729 1.00 30.28 -0.346 N +ATOM 742 HN LEU A 91 47.808 -51.780 72.568 1.00 0.00 0.163 HD +ATOM 743 CA LEU A 91 49.438 -50.371 72.472 1.00 33.12 0.177 C +ATOM 744 C LEU A 91 49.577 -49.320 71.349 1.00 34.02 0.241 C +ATOM 745 O LEU A 91 50.250 -48.294 71.540 1.00 32.44 -0.271 OA +ATOM 746 CB LEU A 91 50.337 -51.576 72.162 1.00 31.98 0.038 C +ATOM 747 CG LEU A 91 50.465 -52.614 73.291 1.00 32.97 -0.020 C +ATOM 748 CD1 LEU A 91 51.478 -53.696 72.983 1.00 33.25 0.009 C +ATOM 749 CD2 LEU A 91 50.862 -51.926 74.572 1.00 34.43 0.009 C +ATOM 750 N ARG A 92 48.933 -49.579 70.207 1.00 34.56 -0.346 N +ATOM 751 HN ARG A 92 48.438 -50.466 70.120 1.00 0.00 0.163 HD +ATOM 752 CA ARG A 92 48.903 -48.641 69.062 1.00 34.54 0.176 C +ATOM 753 C ARG A 92 48.393 -47.266 69.442 1.00 34.67 0.241 C +ATOM 754 O ARG A 92 48.994 -46.253 69.099 1.00 33.40 -0.271 OA +ATOM 755 CB ARG A 92 48.054 -49.202 67.915 1.00 35.90 0.036 C +ATOM 756 CG ARG A 92 47.854 -48.229 66.734 1.00 36.25 0.023 C +ATOM 757 CD ARG A 92 47.156 -48.865 65.533 1.00 36.57 0.138 C +ATOM 758 NE ARG A 92 45.864 -49.453 65.918 1.00 35.43 -0.227 N +ATOM 759 HE ARG A 92 45.830 -50.464 66.046 1.00 0.00 0.177 HD +ATOM 760 CZ ARG A 92 44.733 -48.774 66.114 1.00 35.88 0.665 C +ATOM 761 NH1 ARG A 92 44.674 -47.455 65.939 1.00 32.81 -0.235 N +ATOM 762 1HH1 ARG A 92 45.514 -46.950 65.657 1.00 0.00 0.174 HD +ATOM 763 2HH1 ARG A 92 43.809 -46.936 66.089 1.00 0.00 0.174 HD +ATOM 764 NH2 ARG A 92 43.631 -49.437 66.484 1.00 37.69 -0.235 N +ATOM 765 1HH2 ARG A 92 43.676 -50.447 66.618 1.00 0.00 0.174 HD +ATOM 766 2HH2 ARG A 92 42.766 -48.918 66.634 1.00 0.00 0.174 HD +ATOM 767 N GLU A 93 47.272 -47.243 70.153 1.00 36.92 -0.346 N +ATOM 768 HN GLU A 93 46.811 -48.123 70.383 1.00 0.00 0.163 HD +ATOM 769 CA GLU A 93 46.684 -45.992 70.613 1.00 35.92 0.177 C +ATOM 770 C GLU A 93 47.547 -45.253 71.664 1.00 35.67 0.241 C +ATOM 771 O GLU A 93 47.609 -44.036 71.641 1.00 36.88 -0.271 OA +ATOM 772 CB GLU A 93 45.259 -46.253 71.137 1.00 38.69 0.045 C +ATOM 773 CG GLU A 93 44.246 -46.592 70.041 1.00 42.78 0.116 C +ATOM 774 CD GLU A 93 43.795 -45.369 69.246 1.00 44.23 0.172 C +ATOM 775 OE1 GLU A 93 44.438 -44.311 69.287 1.00 55.48 -0.648 OA +ATOM 776 OE2 GLU A 93 42.782 -45.448 68.565 1.00 53.01 -0.648 OA +ATOM 777 N ALA A 94 48.193 -45.991 72.576 1.00 35.38 -0.346 N +ATOM 778 HN ALA A 94 48.076 -47.004 72.563 1.00 0.00 0.163 HD +ATOM 779 CA ALA A 94 49.053 -45.398 73.581 1.00 35.74 0.172 C +ATOM 780 C ALA A 94 50.286 -44.727 72.943 1.00 35.59 0.240 C +ATOM 781 O ALA A 94 50.643 -43.629 73.344 1.00 35.28 -0.271 OA +ATOM 782 CB ALA A 94 49.488 -46.434 74.590 1.00 36.18 0.042 C +ATOM 783 N GLN A 95 50.890 -45.371 71.947 1.00 33.87 -0.346 N +ATOM 784 HN GLN A 95 50.571 -46.311 71.713 1.00 0.00 0.163 HD +ATOM 785 CA GLN A 95 51.989 -44.795 71.172 1.00 37.82 0.177 C +ATOM 786 C GLN A 95 51.596 -43.468 70.516 1.00 40.54 0.241 C +ATOM 787 O GLN A 95 52.244 -42.429 70.714 1.00 40.45 -0.271 OA +ATOM 788 CB GLN A 95 52.482 -45.793 70.111 1.00 38.55 0.044 C +ATOM 789 CG GLN A 95 53.623 -45.247 69.235 1.00 43.88 0.105 C +ATOM 790 CD GLN A 95 54.570 -46.305 68.672 1.00 45.09 0.215 C +ATOM 791 OE1 GLN A 95 54.226 -47.473 68.506 1.00 51.97 -0.274 OA +ATOM 792 NE2 GLN A 95 55.785 -45.890 68.394 1.00 56.41 -0.370 N +ATOM 793 1HE2 GLN A 95 56.417 -46.597 68.018 1.00 0.00 0.159 HD +ATOM 794 2HE2 GLN A 95 56.071 -44.921 68.532 1.00 0.00 0.159 HD +ATOM 795 N GLU A 96 50.516 -43.517 69.761 1.00 41.41 -0.346 N +ATOM 796 HN GLU A 96 50.044 -44.412 69.629 1.00 0.00 0.163 HD +ATOM 797 CA GLU A 96 49.982 -42.340 69.115 1.00 42.75 0.177 C +ATOM 798 C GLU A 96 49.559 -41.207 70.090 1.00 40.57 0.241 C +ATOM 799 O GLU A 96 49.725 -40.023 69.776 1.00 42.01 -0.271 OA +ATOM 800 CB GLU A 96 48.890 -42.784 68.114 1.00 50.11 0.045 C +ATOM 801 CG GLU A 96 47.574 -42.030 68.102 1.00 56.40 0.116 C +ATOM 802 CD GLU A 96 47.627 -40.687 67.414 1.00 61.19 0.172 C +ATOM 803 OE1 GLU A 96 48.723 -40.193 67.085 1.00 70.13 -0.648 OA +ATOM 804 OE2 GLU A 96 46.544 -40.116 67.205 1.00 67.28 -0.648 OA +ATOM 805 N GLU A 97 49.061 -41.536 71.283 1.00 39.33 -0.346 N +ATOM 806 HN GLU A 97 49.042 -42.513 71.575 1.00 0.00 0.163 HD +ATOM 807 CA GLU A 97 48.540 -40.492 72.178 1.00 36.43 0.177 C +ATOM 808 C GLU A 97 49.576 -39.895 73.122 1.00 37.62 0.241 C +ATOM 809 O GLU A 97 49.519 -38.706 73.403 1.00 36.28 -0.271 OA +ATOM 810 CB GLU A 97 47.354 -41.005 72.985 1.00 38.26 0.045 C +ATOM 811 CG GLU A 97 46.117 -41.260 72.139 1.00 41.28 0.116 C +ATOM 812 CD GLU A 97 45.120 -42.250 72.750 1.00 43.84 0.172 C +ATOM 813 OE1 GLU A 97 45.237 -42.575 73.947 1.00 41.83 -0.648 OA +ATOM 814 OE2 GLU A 97 44.220 -42.710 72.006 1.00 41.43 -0.648 OA +ATOM 815 N VAL A 98 50.479 -40.723 73.657 1.00 36.05 -0.346 N +ATOM 816 HN VAL A 98 50.470 -41.706 73.383 1.00 0.00 0.163 HD +ATOM 817 CA VAL A 98 51.483 -40.266 74.625 1.00 34.75 0.180 C +ATOM 818 C VAL A 98 52.929 -40.672 74.286 1.00 35.57 0.241 C +ATOM 819 O VAL A 98 53.811 -40.477 75.113 1.00 34.71 -0.271 OA +ATOM 820 CB VAL A 98 51.123 -40.749 76.048 1.00 34.09 0.009 C +ATOM 821 CG1 VAL A 98 49.740 -40.249 76.429 1.00 35.34 0.012 C +ATOM 822 CG2 VAL A 98 51.152 -42.264 76.189 1.00 32.08 0.012 C +ATOM 823 N GLY A 99 53.168 -41.235 73.094 1.00 35.83 -0.351 N +ATOM 824 HN GLY A 99 52.387 -41.403 72.460 1.00 0.00 0.163 HD +ATOM 825 CA GLY A 99 54.513 -41.615 72.678 1.00 38.31 0.225 C +ATOM 826 C GLY A 99 55.063 -42.920 73.241 1.00 44.31 0.236 C +ATOM 827 O GLY A 99 56.208 -43.292 72.948 1.00 45.74 -0.272 OA +ATOM 828 N LEU A 100 54.249 -43.658 73.993 1.00 44.35 -0.346 N +ATOM 829 HN LEU A 100 53.302 -43.327 74.178 1.00 0.00 0.163 HD +ATOM 830 CA LEU A 100 54.684 -44.930 74.557 1.00 43.24 0.177 C +ATOM 831 C LEU A 100 54.976 -45.954 73.477 1.00 41.46 0.241 C +ATOM 832 O LEU A 100 54.085 -46.313 72.725 1.00 44.91 -0.271 OA +ATOM 833 CB LEU A 100 53.611 -45.481 75.502 1.00 43.57 0.038 C +ATOM 834 CG LEU A 100 54.003 -46.688 76.353 1.00 46.01 -0.020 C +ATOM 835 CD1 LEU A 100 55.050 -46.328 77.419 1.00 41.28 0.009 C +ATOM 836 CD2 LEU A 100 52.744 -47.278 76.996 1.00 49.74 0.009 C +ATOM 837 N ARG A 101 56.197 -46.471 73.471 1.00 41.89 -0.346 N +ATOM 838 HN ARG A 101 56.829 -46.200 74.224 1.00 0.00 0.163 HD +ATOM 839 CA ARG A 101 56.700 -47.398 72.467 1.00 50.27 0.176 C +ATOM 840 C ARG A 101 56.473 -48.859 72.927 1.00 55.62 0.243 C +ATOM 841 O ARG A 101 56.548 -49.141 74.138 1.00 52.62 -0.271 OA +ATOM 842 CB ARG A 101 58.194 -47.154 72.261 1.00 57.13 0.036 C +ATOM 843 CG ARG A 101 58.609 -46.924 70.823 1.00 67.95 0.023 C +ATOM 844 CD ARG A 101 58.751 -45.446 70.522 1.00 71.36 0.138 C +ATOM 845 NE ARG A 101 60.033 -44.949 71.026 1.00 79.19 -0.227 N +ATOM 846 HE ARG A 101 60.549 -45.552 71.667 1.00 0.00 0.177 HD +ATOM 847 CZ ARG A 101 60.584 -43.769 70.716 1.00 84.76 0.665 C +ATOM 848 NH1 ARG A 101 59.976 -42.909 69.899 1.00 84.63 -0.235 N +ATOM 849 1HH1 ARG A 101 59.071 -43.159 69.501 1.00 0.00 0.174 HD +ATOM 850 2HH1 ARG A 101 60.396 -42.010 69.663 1.00 0.00 0.174 HD +ATOM 851 NH2 ARG A 101 61.767 -43.442 71.236 1.00 90.43 -0.235 N +ATOM 852 1HH2 ARG A 101 62.232 -44.100 71.861 1.00 0.00 0.174 HD +ATOM 853 2HH2 ARG A 101 62.187 -42.543 71.000 1.00 0.00 0.174 HD +ATOM 854 N PRO A 102 56.178 -49.789 71.987 1.00 61.94 -0.337 N +ATOM 855 CA PRO A 102 55.944 -51.157 72.480 1.00 61.92 0.179 C +ATOM 856 C PRO A 102 57.020 -51.861 73.309 1.00 52.83 0.241 C +ATOM 857 O PRO A 102 56.652 -52.629 74.178 1.00 47.86 -0.271 OA +ATOM 858 CB PRO A 102 55.558 -51.922 71.201 1.00 65.49 0.037 C +ATOM 859 CG PRO A 102 54.707 -50.901 70.481 1.00 67.58 0.022 C +ATOM 860 CD PRO A 102 55.382 -49.559 70.753 1.00 69.71 0.127 C +ATOM 861 N HIS A 103 58.303 -51.583 73.100 1.00 48.80 -0.346 N +ATOM 862 HN HIS A 103 58.568 -50.993 72.311 1.00 0.00 0.163 HD +ATOM 863 CA HIS A 103 59.353 -52.119 73.997 1.00 49.16 0.182 C +ATOM 864 C HIS A 103 59.353 -51.489 75.429 1.00 43.34 0.241 C +ATOM 865 O HIS A 103 59.983 -52.018 76.343 1.00 40.37 -0.271 OA +ATOM 866 CB HIS A 103 60.761 -52.012 73.342 1.00 56.47 0.093 C +ATOM 867 CG HIS A 103 61.308 -50.602 73.260 1.00 62.69 0.028 A +ATOM 868 ND1 HIS A 103 61.010 -49.735 72.223 1.00 59.93 -0.354 N +ATOM 869 HD1 HIS A 103 60.402 -49.950 71.433 1.00 0.00 0.166 HD +ATOM 870 CD2 HIS A 103 62.146 -49.921 74.083 1.00 61.50 0.114 A +ATOM 871 CE1 HIS A 103 61.635 -48.584 72.414 1.00 63.37 0.180 A +ATOM 872 NE2 HIS A 103 62.331 -48.669 73.534 1.00 64.44 -0.360 N +ATOM 873 HE2 HIS A 103 62.911 -47.929 73.929 1.00 0.00 0.166 HD +ATOM 874 N GLN A 104 58.644 -50.372 75.623 1.00 38.71 -0.346 N +ATOM 875 HN GLN A 104 58.150 -49.953 74.835 1.00 0.00 0.163 HD +ATOM 876 CA GLN A 104 58.561 -49.742 76.925 1.00 36.18 0.177 C +ATOM 877 C GLN A 104 57.395 -50.236 77.760 1.00 34.51 0.241 C +ATOM 878 O GLN A 104 57.155 -49.683 78.823 1.00 34.36 -0.271 OA +ATOM 879 CB GLN A 104 58.464 -48.236 76.772 1.00 36.94 0.044 C +ATOM 880 CG GLN A 104 59.595 -47.620 75.938 1.00 39.97 0.105 C +ATOM 881 CD GLN A 104 59.467 -46.114 75.823 1.00 44.07 0.215 C +ATOM 882 OE1 GLN A 104 60.278 -45.365 76.390 1.00 47.65 -0.274 OA +ATOM 883 NE2 GLN A 104 58.428 -45.654 75.125 1.00 35.37 -0.370 N +ATOM 884 1HE2 GLN A 104 58.342 -44.641 75.048 1.00 0.00 0.159 HD +ATOM 885 2HE2 GLN A 104 57.761 -46.270 74.659 1.00 0.00 0.159 HD +ATOM 886 N VAL A 105 56.673 -51.252 77.287 1.00 32.05 -0.346 N +ATOM 887 HN VAL A 105 56.955 -51.685 76.408 1.00 0.00 0.163 HD +ATOM 888 CA VAL A 105 55.506 -51.765 77.970 1.00 35.27 0.180 C +ATOM 889 C VAL A 105 55.426 -53.312 77.928 1.00 35.32 0.241 C +ATOM 890 O VAL A 105 55.592 -53.939 76.892 1.00 35.30 -0.271 OA +ATOM 891 CB VAL A 105 54.223 -51.062 77.453 1.00 39.33 0.009 C +ATOM 892 CG1 VAL A 105 54.134 -51.079 75.942 1.00 39.77 0.012 C +ATOM 893 CG2 VAL A 105 52.971 -51.693 78.054 1.00 41.53 0.012 C +ATOM 894 N GLU A 106 55.234 -53.918 79.098 1.00 37.08 -0.346 N +ATOM 895 HN GLU A 106 55.298 -53.362 79.950 1.00 0.00 0.163 HD +ATOM 896 CA GLU A 106 54.935 -55.347 79.217 1.00 37.24 0.177 C +ATOM 897 C GLU A 106 53.429 -55.502 79.607 1.00 36.88 0.241 C +ATOM 898 O GLU A 106 53.005 -55.161 80.728 1.00 34.68 -0.271 OA +ATOM 899 CB GLU A 106 55.849 -55.983 80.279 1.00 38.43 0.045 C +ATOM 900 CG GLU A 106 55.695 -57.497 80.440 1.00 39.94 0.116 C +ATOM 901 CD GLU A 106 56.467 -58.075 81.640 1.00 44.27 0.172 C +ATOM 902 OE1 GLU A 106 57.229 -57.347 82.352 1.00 41.42 -0.648 OA +ATOM 903 OE2 GLU A 106 56.292 -59.291 81.875 1.00 43.29 -0.648 OA +ATOM 904 N VAL A 107 52.632 -56.010 78.681 1.00 35.10 -0.346 N +ATOM 905 HN VAL A 107 53.011 -56.221 77.758 1.00 0.00 0.163 HD +ATOM 906 CA VAL A 107 51.226 -56.274 78.951 1.00 37.87 0.180 C +ATOM 907 C VAL A 107 51.141 -57.539 79.795 1.00 38.81 0.241 C +ATOM 908 O VAL A 107 51.579 -58.586 79.368 1.00 41.40 -0.271 OA +ATOM 909 CB VAL A 107 50.394 -56.435 77.654 1.00 37.12 0.009 C +ATOM 910 CG1 VAL A 107 48.929 -56.833 77.967 1.00 34.84 0.012 C +ATOM 911 CG2 VAL A 107 50.451 -55.135 76.841 1.00 37.15 0.012 C +ATOM 912 N VAL A 108 50.546 -57.421 80.973 1.00 40.22 -0.346 N +ATOM 913 HN VAL A 108 50.060 -56.551 81.189 1.00 0.00 0.163 HD +ATOM 914 CA VAL A 108 50.556 -58.478 81.970 1.00 42.81 0.180 C +ATOM 915 C VAL A 108 49.256 -59.288 81.955 1.00 41.99 0.241 C +ATOM 916 O VAL A 108 49.273 -60.500 82.254 1.00 38.32 -0.271 OA +ATOM 917 CB VAL A 108 50.730 -57.868 83.378 1.00 44.90 0.009 C +ATOM 918 CG1 VAL A 108 50.679 -58.947 84.438 1.00 50.76 0.012 C +ATOM 919 CG2 VAL A 108 52.034 -57.124 83.465 1.00 47.62 0.012 C +ATOM 920 N CYS A 109 48.142 -58.598 81.685 1.00 37.43 -0.345 N +ATOM 921 HN CYS A 109 48.228 -57.608 81.455 1.00 0.00 0.163 HD +ATOM 922 CA CYS A 109 46.821 -59.188 81.703 1.00 38.28 0.186 C +ATOM 923 C CYS A 109 45.692 -58.292 81.161 1.00 35.74 0.242 C +ATOM 924 O CYS A 109 45.811 -57.068 81.006 1.00 36.62 -0.271 OA +ATOM 925 CB CYS A 109 46.436 -59.602 83.126 1.00 41.13 0.120 C +ATOM 926 SG CYS A 109 45.841 -58.261 84.144 1.00 44.16 -0.095 SA +ATOM 927 N CYS A 110 44.577 -58.956 80.974 1.00 32.96 -0.345 N +ATOM 928 HN CYS A 110 44.575 -59.943 81.231 1.00 0.00 0.163 HD +ATOM 929 CA CYS A 110 43.362 -58.417 80.441 1.00 36.36 0.186 C +ATOM 930 C CYS A 110 42.308 -58.519 81.568 1.00 35.30 0.241 C +ATOM 931 O CYS A 110 41.987 -59.625 82.011 1.00 33.51 -0.271 OA +ATOM 932 CB CYS A 110 43.010 -59.324 79.248 1.00 39.15 0.120 C +ATOM 933 SG CYS A 110 41.462 -58.982 78.466 1.00 45.91 -0.095 SA +ATOM 934 N LEU A 111 41.813 -57.384 82.050 1.00 32.09 -0.346 N +ATOM 935 HN LEU A 111 42.162 -56.499 81.683 1.00 0.00 0.163 HD +ATOM 936 CA LEU A 111 40.787 -57.362 83.087 1.00 33.96 0.177 C +ATOM 937 C LEU A 111 39.376 -57.516 82.492 1.00 39.33 0.241 C +ATOM 938 O LEU A 111 39.223 -57.618 81.267 1.00 37.97 -0.271 OA +ATOM 939 CB LEU A 111 40.880 -56.079 83.931 1.00 33.41 0.038 C +ATOM 940 CG LEU A 111 42.079 -56.016 84.880 1.00 35.96 -0.020 C +ATOM 941 CD1 LEU A 111 42.150 -54.675 85.569 1.00 37.43 0.009 C +ATOM 942 CD2 LEU A 111 42.036 -57.122 85.910 1.00 38.47 0.009 C +ATOM 943 N VAL A 112 38.362 -57.582 83.373 1.00 38.80 -0.346 N +ATOM 944 HN VAL A 112 38.575 -57.558 84.370 1.00 0.00 0.163 HD +ATOM 945 CA VAL A 112 36.973 -57.687 82.956 1.00 41.17 0.180 C +ATOM 946 C VAL A 112 36.563 -56.575 82.013 1.00 37.12 0.243 C +ATOM 947 O VAL A 112 36.704 -55.405 82.353 1.00 35.84 -0.271 OA +ATOM 948 CB VAL A 112 35.912 -57.695 84.124 1.00 45.86 0.009 C +ATOM 949 CG1 VAL A 112 35.853 -59.070 84.767 1.00 49.79 0.012 C +ATOM 950 CG2 VAL A 112 36.124 -56.594 85.159 1.00 45.73 0.012 C +ATOM 951 N PRO A 113 35.988 -56.941 80.861 1.00 35.69 -0.337 N +ATOM 952 CA PRO A 113 35.512 -55.900 79.965 1.00 38.34 0.179 C +ATOM 953 C PRO A 113 34.248 -55.285 80.464 1.00 36.47 0.241 C +ATOM 954 O PRO A 113 33.573 -55.858 81.300 1.00 38.09 -0.271 OA +ATOM 955 CB PRO A 113 35.272 -56.618 78.652 1.00 39.67 0.037 C +ATOM 956 CG PRO A 113 35.098 -58.037 79.008 1.00 40.57 0.022 C +ATOM 957 CD PRO A 113 35.941 -58.267 80.239 1.00 37.94 0.127 C +ATOM 958 N CYS A 114 33.916 -54.102 79.983 0.62 36.75 -0.345 N +ATOM 959 HN CYS A 114 34.556 -53.592 79.374 1.00 0.00 0.163 HD +ATOM 960 CA CYS A 114 32.642 -53.546 80.330 0.62 36.31 0.186 C +ATOM 961 C CYS A 114 31.810 -53.308 79.055 0.62 35.41 0.241 C +ATOM 962 O CYS A 114 32.342 -53.140 77.957 0.62 31.55 -0.271 OA +ATOM 963 CB CYS A 114 32.799 -52.324 81.219 0.62 39.27 0.120 C +ATOM 964 SG CYS A 114 33.592 -50.894 80.493 0.62 44.60 -0.095 SA +ATOM 965 N LEU A 115 30.497 -53.388 79.238 0.62 34.25 -0.346 N +ATOM 966 HN LEU A 115 30.156 -53.516 80.191 1.00 0.00 0.163 HD +ATOM 967 CA LEU A 115 29.516 -53.305 78.173 0.62 34.77 0.177 C +ATOM 968 C LEU A 115 28.878 -51.956 78.273 0.62 33.65 0.241 C +ATOM 969 O LEU A 115 28.522 -51.538 79.350 0.62 31.93 -0.271 OA +ATOM 970 CB LEU A 115 28.422 -54.359 78.367 0.62 34.77 0.038 C +ATOM 971 CG LEU A 115 28.779 -55.812 78.087 0.62 37.48 -0.020 C +ATOM 972 CD1 LEU A 115 27.644 -56.725 78.536 0.62 37.36 0.009 C +ATOM 973 CD2 LEU A 115 29.117 -56.026 76.607 0.62 38.72 0.009 C +ATOM 974 N ILE A 116 28.705 -51.279 77.154 0.62 35.75 -0.346 N +ATOM 975 HN ILE A 116 29.089 -51.632 76.277 1.00 0.00 0.163 HD +ATOM 976 CA ILE A 116 27.965 -50.028 77.175 0.62 38.69 0.180 C +ATOM 977 C ILE A 116 27.109 -49.909 75.911 0.62 38.38 0.241 C +ATOM 978 O ILE A 116 27.475 -50.440 74.854 0.62 37.65 -0.271 OA +ATOM 979 CB ILE A 116 28.918 -48.827 77.511 0.62 43.46 0.013 C +ATOM 980 CG1 ILE A 116 28.493 -47.497 76.847 0.62 45.09 0.002 C +ATOM 981 CG2 ILE A 116 30.393 -49.161 77.231 0.62 41.40 0.012 C +ATOM 982 CD1 ILE A 116 28.957 -47.324 75.414 0.62 46.93 0.005 C +ATOM 983 N ASP A 117 25.940 -49.276 76.051 0.62 38.85 -0.345 N +ATOM 984 HN ASP A 117 25.614 -49.056 76.992 1.00 0.00 0.163 HD +ATOM 985 CA ASP A 117 25.101 -48.882 74.905 0.62 42.60 0.186 C +ATOM 986 C ASP A 117 24.512 -50.050 74.080 0.62 41.04 0.241 C +ATOM 987 O ASP A 117 24.185 -49.885 72.903 0.62 42.15 -0.271 OA +ATOM 988 CB ASP A 117 25.923 -47.934 74.008 0.62 46.21 0.147 C +ATOM 989 CG ASP A 117 25.078 -47.114 73.051 0.62 50.41 0.175 C +ATOM 990 OD1 ASP A 117 24.030 -46.597 73.480 0.62 46.23 -0.648 OA +ATOM 991 OD2 ASP A 117 25.489 -46.987 71.863 0.62 57.63 -0.648 OA +ATOM 992 N THR A 118 24.375 -51.221 74.703 0.62 38.25 -0.344 N +ATOM 993 HN THR A 118 24.623 -51.262 75.692 1.00 0.00 0.163 HD +ATOM 994 CA THR A 118 23.888 -52.469 74.063 0.62 39.96 0.205 C +ATOM 995 C THR A 118 24.888 -53.116 73.092 0.62 39.45 0.243 C +ATOM 996 O THR A 118 25.020 -54.351 73.095 0.62 38.57 -0.271 OA +ATOM 997 CB THR A 118 22.446 -52.391 73.404 0.62 39.22 0.146 C +ATOM 998 OG1 THR A 118 22.511 -52.124 71.994 0.62 35.19 -0.393 OA +ATOM 999 HG1 THR A 118 23.079 -52.759 71.573 1.00 0.00 0.210 HD +ATOM 1000 CG2 THR A 118 21.527 -51.364 74.086 0.62 38.80 0.042 C +ATOM 1001 N ASP A 119 25.633 -52.298 72.339 1.00 37.68 -0.345 N +ATOM 1002 HN ASP A 119 25.675 -51.310 72.588 1.00 0.00 0.163 HD +ATOM 1003 CA ASP A 119 26.403 -52.767 71.153 1.00 39.48 0.186 C +ATOM 1004 C ASP A 119 27.941 -52.600 71.237 1.00 38.17 0.241 C +ATOM 1005 O ASP A 119 28.642 -52.847 70.259 1.00 40.01 -0.271 OA +ATOM 1006 CB ASP A 119 25.891 -52.021 69.901 1.00 40.81 0.147 C +ATOM 1007 CG ASP A 119 26.050 -50.471 69.980 1.00 47.37 0.175 C +ATOM 1008 OD1 ASP A 119 26.634 -49.883 70.942 1.00 47.19 -0.648 OA +ATOM 1009 OD2 ASP A 119 25.529 -49.813 69.055 1.00 57.19 -0.648 OA +ATOM 1010 N THR A 120 28.460 -52.205 72.395 1.00 34.82 -0.344 N +ATOM 1011 HN THR A 120 27.865 -52.197 73.223 1.00 0.00 0.163 HD +ATOM 1012 CA THR A 120 29.853 -51.782 72.524 1.00 35.28 0.205 C +ATOM 1013 C THR A 120 30.551 -52.424 73.720 1.00 31.90 0.243 C +ATOM 1014 O THR A 120 29.994 -52.454 74.829 1.00 31.92 -0.271 OA +ATOM 1015 CB THR A 120 29.938 -50.233 72.644 1.00 35.52 0.146 C +ATOM 1016 OG1 THR A 120 29.340 -49.645 71.487 1.00 36.26 -0.393 OA +ATOM 1017 HG1 THR A 120 29.392 -48.699 71.560 1.00 0.00 0.210 HD +ATOM 1018 CG2 THR A 120 31.362 -49.765 72.785 1.00 33.89 0.042 C +ATOM 1019 N LEU A 121 31.781 -52.881 73.488 1.00 29.55 -0.346 N +ATOM 1020 HN LEU A 121 32.186 -52.728 72.565 1.00 0.00 0.163 HD +ATOM 1021 CA LEU A 121 32.585 -53.593 74.489 1.00 31.19 0.177 C +ATOM 1022 C LEU A 121 34.003 -52.970 74.597 1.00 31.50 0.241 C +ATOM 1023 O LEU A 121 34.737 -52.913 73.612 1.00 30.46 -0.271 OA +ATOM 1024 CB LEU A 121 32.683 -55.100 74.143 1.00 32.35 0.038 C +ATOM 1025 CG LEU A 121 33.456 -56.002 75.132 1.00 34.98 -0.020 C +ATOM 1026 CD1 LEU A 121 32.577 -56.521 76.228 1.00 38.04 0.009 C +ATOM 1027 CD2 LEU A 121 34.083 -57.205 74.472 1.00 40.55 0.009 C +ATOM 1028 N ILE A 122 34.371 -52.543 75.809 1.00 30.84 -0.346 N +ATOM 1029 HN ILE A 122 33.696 -52.636 76.568 1.00 0.00 0.163 HD +ATOM 1030 CA ILE A 122 35.667 -51.954 76.124 1.00 31.03 0.180 C +ATOM 1031 C ILE A 122 36.539 -52.905 76.947 1.00 31.21 0.241 C +ATOM 1032 O ILE A 122 36.148 -53.278 78.044 1.00 33.15 -0.271 OA +ATOM 1033 CB ILE A 122 35.452 -50.649 76.863 1.00 33.39 0.013 C +ATOM 1034 CG1 ILE A 122 34.487 -49.787 76.010 1.00 35.07 0.002 C +ATOM 1035 CG2 ILE A 122 36.791 -49.935 77.090 1.00 35.99 0.012 C +ATOM 1036 CD1 ILE A 122 34.317 -48.368 76.454 1.00 36.35 0.005 C +ATOM 1037 N THR A 123 37.701 -53.298 76.405 1.00 28.27 -0.344 N +ATOM 1038 HN THR A 123 37.975 -52.916 75.500 1.00 0.00 0.163 HD +ATOM 1039 CA THR A 123 38.576 -54.240 77.055 1.00 30.68 0.205 C +ATOM 1040 C THR A 123 39.821 -53.551 77.680 1.00 31.58 0.245 C +ATOM 1041 O THR A 123 40.621 -52.977 76.956 1.00 29.26 -0.271 OA +ATOM 1042 CB THR A 123 39.038 -55.317 76.062 1.00 34.39 0.146 C +ATOM 1043 OG1 THR A 123 37.898 -55.921 75.447 1.00 36.79 -0.393 OA +ATOM 1044 HG1 THR A 123 38.184 -56.587 74.833 1.00 0.00 0.210 HD +ATOM 1045 CG2 THR A 123 39.848 -56.421 76.781 1.00 37.28 0.042 C +ATOM 1046 N PRO A 124 39.979 -53.611 79.025 1.00 33.11 -0.337 N +ATOM 1047 CA PRO A 124 41.137 -53.017 79.695 1.00 32.76 0.179 C +ATOM 1048 C PRO A 124 42.309 -53.968 79.885 1.00 31.67 0.241 C +ATOM 1049 O PRO A 124 42.114 -55.069 80.350 1.00 34.29 -0.271 OA +ATOM 1050 CB PRO A 124 40.575 -52.589 81.039 1.00 32.68 0.037 C +ATOM 1051 CG PRO A 124 39.435 -53.495 81.312 1.00 32.13 0.022 C +ATOM 1052 CD PRO A 124 38.951 -54.029 80.000 1.00 33.86 0.127 C +ATOM 1053 N PHE A 125 43.507 -53.532 79.489 1.00 30.91 -0.346 N +ATOM 1054 HN PHE A 125 43.555 -52.636 79.004 1.00 0.00 0.163 HD +ATOM 1055 CA PHE A 125 44.752 -54.261 79.709 1.00 30.40 0.180 C +ATOM 1056 C PHE A 125 45.627 -53.506 80.692 1.00 32.91 0.241 C +ATOM 1057 O PHE A 125 45.730 -52.273 80.625 1.00 33.90 -0.271 OA +ATOM 1058 CB PHE A 125 45.510 -54.426 78.388 1.00 31.68 0.073 C +ATOM 1059 CG PHE A 125 44.773 -55.260 77.375 1.00 28.44 -0.056 A +ATOM 1060 CD1 PHE A 125 43.843 -54.671 76.517 1.00 29.71 0.007 A +ATOM 1061 CD2 PHE A 125 44.994 -56.618 77.291 1.00 26.37 0.007 A +ATOM 1062 CE1 PHE A 125 43.122 -55.442 75.617 1.00 27.00 0.001 A +ATOM 1063 CE2 PHE A 125 44.292 -57.401 76.388 1.00 26.31 0.001 A +ATOM 1064 CZ PHE A 125 43.353 -56.816 75.561 1.00 26.70 0.000 A +ATOM 1065 N VAL A 126 46.251 -54.236 81.617 1.00 33.99 -0.346 N +ATOM 1066 HN VAL A 126 46.037 -55.230 81.693 1.00 0.00 0.163 HD +ATOM 1067 CA VAL A 126 47.230 -53.651 82.521 1.00 31.85 0.180 C +ATOM 1068 C VAL A 126 48.646 -53.845 81.942 1.00 30.56 0.241 C +ATOM 1069 O VAL A 126 49.009 -54.945 81.487 1.00 31.33 -0.271 OA +ATOM 1070 CB VAL A 126 47.127 -54.252 83.933 1.00 32.36 0.009 C +ATOM 1071 CG1 VAL A 126 48.132 -53.569 84.879 1.00 31.62 0.012 C +ATOM 1072 CG2 VAL A 126 45.707 -54.102 84.477 1.00 30.36 0.012 C +ATOM 1073 N GLY A 127 49.430 -52.773 81.962 1.00 29.15 -0.351 N +ATOM 1074 HN GLY A 127 49.074 -51.917 82.388 1.00 0.00 0.163 HD +ATOM 1075 CA GLY A 127 50.781 -52.764 81.401 1.00 32.33 0.225 C +ATOM 1076 C GLY A 127 51.803 -52.185 82.365 1.00 32.39 0.236 C +ATOM 1077 O GLY A 127 51.545 -51.150 82.963 1.00 33.56 -0.272 OA +ATOM 1078 N LEU A 128 52.933 -52.873 82.536 1.00 33.76 -0.346 N +ATOM 1079 HN LEU A 128 53.006 -53.802 82.122 1.00 0.00 0.163 HD +ATOM 1080 CA LEU A 128 54.077 -52.351 83.295 1.00 39.76 0.177 C +ATOM 1081 C LEU A 128 54.947 -51.498 82.396 1.00 36.18 0.241 C +ATOM 1082 O LEU A 128 55.404 -51.972 81.343 1.00 31.92 -0.271 OA +ATOM 1083 CB LEU A 128 54.977 -53.472 83.810 1.00 45.46 0.038 C +ATOM 1084 CG LEU A 128 54.498 -54.489 84.826 1.00 54.84 -0.020 C +ATOM 1085 CD1 LEU A 128 55.748 -55.150 85.416 1.00 63.50 0.009 C +ATOM 1086 CD2 LEU A 128 53.650 -53.853 85.927 1.00 60.33 0.009 C +ATOM 1087 N ILE A 129 55.183 -50.268 82.826 1.00 36.95 -0.346 N +ATOM 1088 HN ILE A 129 54.857 -50.009 83.757 1.00 0.00 0.163 HD +ATOM 1089 CA ILE A 129 55.892 -49.257 82.027 1.00 39.29 0.180 C +ATOM 1090 C ILE A 129 57.350 -49.180 82.462 1.00 41.40 0.241 C +ATOM 1091 O ILE A 129 57.643 -49.184 83.662 1.00 37.13 -0.271 OA +ATOM 1092 CB ILE A 129 55.258 -47.853 82.201 1.00 41.48 0.013 C +ATOM 1093 CG1 ILE A 129 53.760 -47.865 81.808 1.00 45.58 0.002 C +ATOM 1094 CG2 ILE A 129 56.007 -46.802 81.401 1.00 41.82 0.012 C +ATOM 1095 CD1 ILE A 129 53.448 -48.534 80.478 1.00 44.87 0.005 C +ATOM 1096 N ASP A 130 58.240 -49.097 81.467 1.00 45.21 -0.345 N +ATOM 1097 HN ASP A 130 57.895 -49.180 80.511 1.00 0.00 0.163 HD +ATOM 1098 CA ASP A 130 59.677 -48.895 81.661 1.00 45.92 0.186 C +ATOM 1099 C ASP A 130 59.959 -47.682 82.524 1.00 42.79 0.241 C +ATOM 1100 O ASP A 130 59.352 -46.624 82.350 1.00 41.85 -0.271 OA +ATOM 1101 CB ASP A 130 60.397 -48.750 80.310 1.00 51.91 0.147 C +ATOM 1102 CG ASP A 130 61.919 -48.745 80.452 1.00 60.62 0.175 C +ATOM 1103 OD1 ASP A 130 62.527 -49.815 80.736 1.00 63.35 -0.648 OA +ATOM 1104 OD2 ASP A 130 62.502 -47.650 80.289 1.00 59.38 -0.648 OA +ATOM 1105 N HIS A 131 60.893 -47.841 83.459 1.00 45.40 -0.346 N +ATOM 1106 HN HIS A 131 61.347 -48.749 83.558 1.00 0.00 0.163 HD +ATOM 1107 CA HIS A 131 61.290 -46.733 84.359 1.00 48.16 0.182 C +ATOM 1108 C HIS A 131 61.873 -45.501 83.638 1.00 42.84 0.241 C +ATOM 1109 O HIS A 131 61.808 -44.422 84.188 1.00 45.62 -0.271 OA +ATOM 1110 CB HIS A 131 62.222 -47.211 85.511 1.00 49.88 0.093 C +ATOM 1111 CG HIS A 131 63.662 -47.381 85.123 1.00 57.22 0.028 A +ATOM 1112 ND1 HIS A 131 64.123 -48.448 84.374 1.00 59.34 -0.354 N +ATOM 1113 HD1 HIS A 131 63.545 -49.205 84.010 1.00 0.00 0.166 HD +ATOM 1114 CD2 HIS A 131 64.749 -46.624 85.403 1.00 65.67 0.114 A +ATOM 1115 CE1 HIS A 131 65.427 -48.335 84.203 1.00 61.39 0.180 A +ATOM 1116 NE2 HIS A 131 65.832 -47.234 84.810 1.00 66.33 -0.360 N +ATOM 1117 HE2 HIS A 131 66.792 -46.891 84.835 1.00 0.00 0.166 HD +ATOM 1118 N ASN A 132 62.419 -45.659 82.430 1.00 45.12 -0.346 N +ATOM 1119 HN ASN A 132 62.466 -46.601 82.041 1.00 0.00 0.163 HD +ATOM 1120 CA ASN A 132 62.964 -44.531 81.619 1.00 49.18 0.185 C +ATOM 1121 C ASN A 132 61.980 -43.869 80.625 1.00 51.05 0.241 C +ATOM 1122 O ASN A 132 62.396 -43.030 79.842 1.00 48.52 -0.271 OA +ATOM 1123 CB ASN A 132 64.247 -44.987 80.844 1.00 49.54 0.137 C +ATOM 1124 CG ASN A 132 65.426 -45.339 81.779 1.00 55.45 0.217 C +ATOM 1125 OD1 ASN A 132 66.286 -46.169 81.434 1.00 51.19 -0.274 OA +ATOM 1126 ND2 ASN A 132 65.462 -44.715 82.971 1.00 49.45 -0.370 N +ATOM 1127 1HD2 ASN A 132 66.240 -44.947 83.588 1.00 0.00 0.159 HD +ATOM 1128 2HD2 ASN A 132 64.757 -44.034 83.254 1.00 0.00 0.159 HD +ATOM 1129 N PHE A 133 60.699 -44.247 80.637 1.00 50.03 -0.346 N +ATOM 1130 HN PHE A 133 60.402 -44.971 81.292 1.00 0.00 0.163 HD +ATOM 1131 CA PHE A 133 59.704 -43.650 79.734 1.00 46.29 0.180 C +ATOM 1132 C PHE A 133 59.411 -42.202 80.099 1.00 43.18 0.241 C +ATOM 1133 O PHE A 133 59.225 -41.890 81.259 1.00 41.95 -0.271 OA +ATOM 1134 CB PHE A 133 58.365 -44.453 79.748 1.00 46.44 0.073 C +ATOM 1135 CG PHE A 133 57.221 -43.725 79.096 1.00 42.13 -0.056 A +ATOM 1136 CD1 PHE A 133 57.180 -43.562 77.710 1.00 40.44 0.007 A +ATOM 1137 CD2 PHE A 133 56.208 -43.164 79.860 1.00 42.94 0.007 A +ATOM 1138 CE1 PHE A 133 56.143 -42.877 77.116 1.00 41.07 0.001 A +ATOM 1139 CE2 PHE A 133 55.156 -42.481 79.256 1.00 41.65 0.001 A +ATOM 1140 CZ PHE A 133 55.122 -42.346 77.888 1.00 40.70 0.000 A +ATOM 1141 N GLN A 134 59.326 -41.334 79.095 1.00 46.95 -0.346 N +ATOM 1142 HN GLN A 134 59.557 -41.643 78.151 1.00 0.00 0.163 HD +ATOM 1143 CA GLN A 134 58.912 -39.953 79.307 1.00 51.92 0.177 C +ATOM 1144 C GLN A 134 57.797 -39.576 78.333 1.00 47.64 0.241 C +ATOM 1145 O GLN A 134 57.976 -39.630 77.124 1.00 43.15 -0.271 OA +ATOM 1146 CB GLN A 134 60.104 -39.011 79.122 1.00 61.18 0.044 C +ATOM 1147 CG GLN A 134 60.123 -37.879 80.136 1.00 71.29 0.105 C +ATOM 1148 CD GLN A 134 60.962 -38.221 81.351 1.00 81.99 0.215 C +ATOM 1149 OE1 GLN A 134 60.432 -38.499 82.427 1.00 86.33 -0.274 OA +ATOM 1150 NE2 GLN A 134 62.291 -38.227 81.174 1.00 91.78 -0.370 N +ATOM 1151 1HE2 GLN A 134 62.730 -37.997 80.283 1.00 0.00 0.159 HD +ATOM 1152 2HE2 GLN A 134 62.856 -38.457 81.992 1.00 0.00 0.159 HD +ATOM 1153 N ALA A 135 56.648 -39.195 78.878 1.00 50.07 -0.346 N +ATOM 1154 HN ALA A 135 56.594 -39.092 79.891 1.00 0.00 0.163 HD +ATOM 1155 CA ALA A 135 55.459 -38.918 78.077 1.00 50.98 0.172 C +ATOM 1156 C ALA A 135 55.669 -37.741 77.137 1.00 51.75 0.240 C +ATOM 1157 O ALA A 135 56.071 -36.654 77.584 1.00 47.91 -0.271 OA +ATOM 1158 CB ALA A 135 54.291 -38.614 79.002 1.00 55.18 0.042 C +ATOM 1159 N GLN A 136 55.372 -37.958 75.857 1.00 50.42 -0.346 N +ATOM 1160 HN GLN A 136 55.122 -38.905 75.572 1.00 0.00 0.163 HD +ATOM 1161 CA GLN A 136 55.386 -36.906 74.838 1.00 51.64 0.177 C +ATOM 1162 C GLN A 136 53.940 -36.738 74.334 1.00 45.39 0.243 C +ATOM 1163 O GLN A 136 53.552 -37.317 73.302 1.00 41.77 -0.271 OA +ATOM 1164 CB GLN A 136 56.351 -37.272 73.682 1.00 57.66 0.044 C +ATOM 1165 CG GLN A 136 57.473 -38.219 74.065 1.00 66.44 0.105 C +ATOM 1166 CD GLN A 136 58.585 -38.268 73.032 1.00 73.73 0.215 C +ATOM 1167 OE1 GLN A 136 58.813 -39.294 72.368 1.00 79.89 -0.274 OA +ATOM 1168 NE2 GLN A 136 59.288 -37.153 72.888 1.00 77.90 -0.370 N +ATOM 1169 1HE2 GLN A 136 59.101 -36.311 73.433 1.00 0.00 0.159 HD +ATOM 1170 2HE2 GLN A 136 60.035 -37.186 72.194 1.00 0.00 0.159 HD +ATOM 1171 N PRO A 137 53.105 -35.984 75.073 1.00 45.29 -0.337 N +ATOM 1172 CA PRO A 137 51.692 -35.879 74.638 1.00 48.48 0.179 C +ATOM 1173 C PRO A 137 51.498 -35.430 73.162 1.00 48.36 0.241 C +ATOM 1174 O PRO A 137 52.209 -34.535 72.693 1.00 56.45 -0.271 OA +ATOM 1175 CB PRO A 137 51.092 -34.830 75.602 1.00 48.60 0.037 C +ATOM 1176 CG PRO A 137 52.064 -34.632 76.714 1.00 46.59 0.022 C +ATOM 1177 CD PRO A 137 53.334 -35.370 76.394 1.00 46.92 0.127 C +ATOM 1178 N ASN A 138 50.573 -36.059 72.440 1.00 46.53 -0.346 N +ATOM 1179 HN ASN A 138 50.180 -36.933 72.790 1.00 0.00 0.163 HD +ATOM 1180 CA ASN A 138 50.101 -35.526 71.148 1.00 45.82 0.185 C +ATOM 1181 C ASN A 138 49.074 -34.430 71.474 1.00 43.72 0.243 C +ATOM 1182 O ASN A 138 48.030 -34.740 71.998 1.00 45.51 -0.271 OA +ATOM 1183 CB ASN A 138 49.511 -36.647 70.295 1.00 46.95 0.137 C +ATOM 1184 CG ASN A 138 48.870 -36.161 69.014 1.00 49.36 0.217 C +ATOM 1185 OD1 ASN A 138 48.661 -34.956 68.795 1.00 52.06 -0.274 OA +ATOM 1186 ND2 ASN A 138 48.516 -37.121 68.157 1.00 46.11 -0.370 N +ATOM 1187 1HD2 ASN A 138 48.688 -38.110 68.337 1.00 0.00 0.159 HD +ATOM 1188 2HD2 ASN A 138 48.084 -36.793 67.293 1.00 0.00 0.159 HD +ATOM 1189 N PRO A 139 49.381 -33.142 71.183 1.00 45.94 -0.337 N +ATOM 1190 CA PRO A 139 48.493 -32.037 71.585 1.00 46.66 0.179 C +ATOM 1191 C PRO A 139 47.123 -31.952 70.886 1.00 44.35 0.241 C +ATOM 1192 O PRO A 139 46.207 -31.285 71.397 1.00 42.54 -0.271 OA +ATOM 1193 CB PRO A 139 49.337 -30.789 71.297 1.00 45.91 0.037 C +ATOM 1194 CG PRO A 139 50.243 -31.208 70.205 1.00 45.33 0.022 C +ATOM 1195 CD PRO A 139 50.597 -32.623 70.524 1.00 46.02 0.127 C +ATOM 1196 N ALA A 140 46.963 -32.639 69.765 1.00 43.97 -0.346 N +ATOM 1197 HN ALA A 140 47.766 -33.094 69.331 1.00 0.00 0.163 HD +ATOM 1198 CA ALA A 140 45.638 -32.751 69.143 1.00 49.38 0.172 C +ATOM 1199 C ALA A 140 44.666 -33.606 69.978 1.00 50.37 0.240 C +ATOM 1200 O ALA A 140 43.456 -33.434 69.877 1.00 57.40 -0.271 OA +ATOM 1201 CB ALA A 140 45.763 -33.333 67.742 1.00 49.15 0.042 C +ATOM 1202 N GLU A 141 45.191 -34.534 70.776 1.00 49.04 -0.346 N +ATOM 1203 HN GLU A 141 46.203 -34.568 70.899 1.00 0.00 0.163 HD +ATOM 1204 CA GLU A 141 44.347 -35.515 71.488 1.00 47.69 0.177 C +ATOM 1205 C GLU A 141 44.412 -35.415 72.971 1.00 43.63 0.241 C +ATOM 1206 O GLU A 141 43.394 -35.588 73.638 1.00 40.98 -0.271 OA +ATOM 1207 CB GLU A 141 44.723 -36.917 71.070 1.00 48.31 0.045 C +ATOM 1208 CG GLU A 141 45.035 -36.956 69.602 1.00 46.53 0.116 C +ATOM 1209 CD GLU A 141 45.205 -38.329 69.096 1.00 45.45 0.172 C +ATOM 1210 OE1 GLU A 141 44.534 -38.641 68.117 1.00 49.22 -0.648 OA +ATOM 1211 OE2 GLU A 141 46.043 -39.067 69.635 1.00 51.44 -0.648 OA +ATOM 1212 N VAL A 142 45.597 -35.088 73.481 1.00 43.56 -0.346 N +ATOM 1213 HN VAL A 142 46.336 -34.801 72.839 1.00 0.00 0.163 HD +ATOM 1214 CA VAL A 142 45.894 -35.118 74.897 1.00 42.41 0.180 C +ATOM 1215 C VAL A 142 46.408 -33.740 75.324 1.00 42.62 0.241 C +ATOM 1216 O VAL A 142 47.402 -33.224 74.815 1.00 41.71 -0.271 OA +ATOM 1217 CB VAL A 142 46.923 -36.241 75.168 1.00 40.67 0.009 C +ATOM 1218 CG1 VAL A 142 47.579 -36.113 76.526 1.00 42.68 0.012 C +ATOM 1219 CG2 VAL A 142 46.240 -37.581 75.060 1.00 39.35 0.012 C +ATOM 1220 N LYS A 143 45.720 -33.169 76.286 1.00 46.74 -0.346 N +ATOM 1221 HN LYS A 143 44.916 -33.663 76.675 1.00 0.00 0.163 HD +ATOM 1222 CA LYS A 143 46.064 -31.849 76.822 1.00 48.60 0.176 C +ATOM 1223 C LYS A 143 47.081 -31.942 77.967 1.00 46.18 0.241 C +ATOM 1224 O LYS A 143 47.749 -30.975 78.254 1.00 43.02 -0.271 OA +ATOM 1225 CB LYS A 143 44.760 -31.148 77.244 1.00 50.41 0.035 C +ATOM 1226 CG LYS A 143 44.867 -30.086 78.293 1.00 59.11 0.004 C +ATOM 1227 CD LYS A 143 43.517 -29.421 78.476 1.00 67.27 0.027 C +ATOM 1228 CE LYS A 143 43.564 -28.445 79.636 1.00 72.89 0.229 C +ATOM 1229 NZ LYS A 143 42.255 -27.750 79.740 1.00 82.81 -0.079 N +ATOM 1230 HZ1 LYS A 143 42.287 -27.094 80.520 1.00 0.00 0.274 HD +ATOM 1231 HZ2 LYS A 143 41.474 -28.402 79.813 1.00 0.00 0.274 HD +ATOM 1232 HZ3 LYS A 143 41.984 -27.300 78.865 1.00 0.00 0.274 HD +ATOM 1233 N ASP A 144 47.191 -33.107 78.613 1.00 46.02 -0.346 N +ATOM 1234 HN ASP A 144 46.687 -33.915 78.248 1.00 0.00 0.163 HD +ATOM 1235 CA ASP A 144 48.001 -33.278 79.820 1.00 43.28 0.186 C +ATOM 1236 C ASP A 144 48.119 -34.773 80.196 1.00 44.02 0.241 C +ATOM 1237 O ASP A 144 47.266 -35.583 79.832 1.00 43.72 -0.271 OA +ATOM 1238 CB ASP A 144 47.349 -32.507 80.981 1.00 45.29 0.147 C +ATOM 1239 CG ASP A 144 48.281 -32.299 82.161 1.00 45.89 0.175 C +ATOM 1240 OD1 ASP A 144 49.495 -32.607 82.023 1.00 42.02 -0.648 OA +ATOM 1241 OD2 ASP A 144 47.779 -31.808 83.218 1.00 43.84 -0.648 OA +ATOM 1242 N VAL A 145 49.181 -35.109 80.923 1.00 43.16 -0.346 N +ATOM 1243 HN VAL A 145 49.852 -34.373 81.146 1.00 0.00 0.163 HD +ATOM 1244 CA VAL A 145 49.461 -36.457 81.429 1.00 42.31 0.180 C +ATOM 1245 C VAL A 145 49.917 -36.330 82.887 1.00 42.41 0.241 C +ATOM 1246 O VAL A 145 50.764 -35.507 83.178 1.00 49.58 -0.271 OA +ATOM 1247 CB VAL A 145 50.556 -37.117 80.580 1.00 43.78 0.009 C +ATOM 1248 CG1 VAL A 145 51.028 -38.416 81.181 1.00 47.06 0.012 C +ATOM 1249 CG2 VAL A 145 50.053 -37.367 79.160 1.00 45.79 0.012 C +ATOM 1250 N PHE A 146 49.344 -37.118 83.798 1.00 40.95 -0.346 N +ATOM 1251 HN PHE A 146 48.591 -37.739 83.503 1.00 0.00 0.163 HD +ATOM 1252 CA PHE A 146 49.753 -37.129 85.211 1.00 38.97 0.180 C +ATOM 1253 C PHE A 146 49.759 -38.533 85.862 1.00 37.90 0.241 C +ATOM 1254 O PHE A 146 49.128 -39.471 85.362 1.00 35.49 -0.271 OA +ATOM 1255 CB PHE A 146 48.889 -36.143 86.018 1.00 40.82 0.073 C +ATOM 1256 CG PHE A 146 47.418 -36.519 86.122 1.00 43.77 -0.056 A +ATOM 1257 CD1 PHE A 146 46.566 -36.398 85.032 1.00 47.03 0.007 A +ATOM 1258 CD2 PHE A 146 46.886 -36.961 87.318 1.00 43.78 0.007 A +ATOM 1259 CE1 PHE A 146 45.222 -36.730 85.132 1.00 46.66 0.001 A +ATOM 1260 CE2 PHE A 146 45.543 -37.281 87.426 1.00 46.63 0.001 A +ATOM 1261 CZ PHE A 146 44.713 -37.179 86.326 1.00 45.96 0.000 A +ATOM 1262 N LEU A 147 50.463 -38.654 86.992 1.00 37.08 -0.346 N +ATOM 1263 HN LEU A 147 50.996 -37.849 87.320 1.00 0.00 0.163 HD +ATOM 1264 CA LEU A 147 50.505 -39.890 87.783 1.00 34.47 0.177 C +ATOM 1265 C LEU A 147 49.710 -39.728 89.073 1.00 35.11 0.241 C +ATOM 1266 O LEU A 147 49.635 -38.642 89.614 1.00 36.17 -0.271 OA +ATOM 1267 CB LEU A 147 51.941 -40.284 88.137 1.00 34.58 0.038 C +ATOM 1268 CG LEU A 147 52.931 -40.486 86.986 1.00 37.15 -0.020 C +ATOM 1269 CD1 LEU A 147 54.301 -40.903 87.497 1.00 36.36 0.009 C +ATOM 1270 CD2 LEU A 147 52.426 -41.527 86.013 1.00 37.83 0.009 C +ATOM 1271 N VAL A 148 49.106 -40.821 89.549 1.00 32.18 -0.346 N +ATOM 1272 HN VAL A 148 49.077 -41.659 88.968 1.00 0.00 0.163 HD +ATOM 1273 CA VAL A 148 48.491 -40.859 90.859 1.00 31.27 0.180 C +ATOM 1274 C VAL A 148 49.021 -42.096 91.554 1.00 33.03 0.243 C +ATOM 1275 O VAL A 148 49.004 -43.182 90.967 1.00 39.17 -0.271 OA +ATOM 1276 CB VAL A 148 46.956 -40.979 90.772 1.00 29.77 0.009 C +ATOM 1277 CG1 VAL A 148 46.351 -40.968 92.167 1.00 30.91 0.012 C +ATOM 1278 CG2 VAL A 148 46.371 -39.865 89.906 1.00 29.74 0.012 C +ATOM 1279 N PRO A 149 49.491 -41.963 92.795 1.00 33.01 -0.337 N +ATOM 1280 CA PRO A 149 49.832 -43.197 93.505 1.00 35.93 0.179 C +ATOM 1281 C PRO A 149 48.623 -44.162 93.647 1.00 36.93 0.241 C +ATOM 1282 O PRO A 149 47.497 -43.731 93.943 1.00 33.85 -0.271 OA +ATOM 1283 CB PRO A 149 50.268 -42.707 94.893 1.00 35.48 0.037 C +ATOM 1284 CG PRO A 149 50.506 -41.247 94.733 1.00 36.55 0.022 C +ATOM 1285 CD PRO A 149 49.549 -40.795 93.683 1.00 34.88 0.127 C +ATOM 1286 N LEU A 150 48.899 -45.448 93.477 1.00 35.23 -0.346 N +ATOM 1287 HN LEU A 150 49.874 -45.726 93.365 1.00 0.00 0.163 HD +ATOM 1288 CA LEU A 150 47.878 -46.476 93.443 1.00 35.34 0.177 C +ATOM 1289 C LEU A 150 47.116 -46.540 94.767 1.00 35.90 0.241 C +ATOM 1290 O LEU A 150 45.881 -46.687 94.781 1.00 36.11 -0.271 OA +ATOM 1291 CB LEU A 150 48.529 -47.819 93.082 1.00 33.81 0.038 C +ATOM 1292 CG LEU A 150 47.628 -48.967 92.697 1.00 33.39 -0.020 C +ATOM 1293 CD1 LEU A 150 46.808 -48.683 91.439 1.00 34.51 0.009 C +ATOM 1294 CD2 LEU A 150 48.503 -50.183 92.491 1.00 34.34 0.009 C +ATOM 1295 N ALA A 151 47.848 -46.342 95.855 1.00 33.43 -0.346 N +ATOM 1296 HN ALA A 151 48.853 -46.210 95.745 1.00 0.00 0.163 HD +ATOM 1297 CA ALA A 151 47.286 -46.304 97.203 1.00 34.25 0.172 C +ATOM 1298 C ALA A 151 46.248 -45.206 97.446 1.00 34.72 0.240 C +ATOM 1299 O ALA A 151 45.422 -45.332 98.338 1.00 40.40 -0.271 OA +ATOM 1300 CB ALA A 151 48.407 -46.177 98.230 1.00 32.93 0.042 C +ATOM 1301 N TYR A 152 46.283 -44.121 96.688 1.00 34.70 -0.346 N +ATOM 1302 HN TYR A 152 47.038 -44.004 96.012 1.00 0.00 0.163 HD +ATOM 1303 CA TYR A 152 45.251 -43.083 96.806 1.00 34.07 0.180 C +ATOM 1304 C TYR A 152 43.803 -43.650 96.633 1.00 36.70 0.241 C +ATOM 1305 O TYR A 152 42.830 -43.185 97.272 1.00 33.31 -0.271 OA +ATOM 1306 CB TYR A 152 45.519 -41.974 95.779 1.00 34.02 0.073 C +ATOM 1307 CG TYR A 152 44.378 -41.015 95.659 1.00 36.97 -0.056 A +ATOM 1308 CD1 TYR A 152 44.298 -39.875 96.465 1.00 34.72 0.010 A +ATOM 1309 CD2 TYR A 152 43.347 -41.264 94.744 1.00 36.72 0.010 A +ATOM 1310 CE1 TYR A 152 43.228 -38.997 96.338 1.00 37.55 0.037 A +ATOM 1311 CE2 TYR A 152 42.269 -40.417 94.623 1.00 37.37 0.037 A +ATOM 1312 CZ TYR A 152 42.196 -39.286 95.422 1.00 39.79 0.065 A +ATOM 1313 OH TYR A 152 41.081 -38.468 95.290 1.00 40.92 -0.361 OA +ATOM 1314 HH TYR A 152 41.031 -37.693 95.837 1.00 0.00 0.217 HD +ATOM 1315 N PHE A 153 43.666 -44.655 95.774 1.00 33.73 -0.346 N +ATOM 1316 HN PHE A 153 44.492 -45.078 95.351 1.00 0.00 0.163 HD +ATOM 1317 CA PHE A 153 42.345 -45.154 95.435 1.00 36.78 0.180 C +ATOM 1318 C PHE A 153 41.734 -46.006 96.547 1.00 37.10 0.241 C +ATOM 1319 O PHE A 153 40.530 -46.259 96.519 1.00 36.18 -0.271 OA +ATOM 1320 CB PHE A 153 42.348 -45.844 94.066 1.00 33.77 0.073 C +ATOM 1321 CG PHE A 153 42.716 -44.917 92.976 1.00 33.93 -0.056 A +ATOM 1322 CD1 PHE A 153 41.780 -43.992 92.498 1.00 34.82 0.007 A +ATOM 1323 CD2 PHE A 153 44.016 -44.866 92.489 1.00 32.25 0.007 A +ATOM 1324 CE1 PHE A 153 42.119 -43.089 91.492 1.00 31.67 0.001 A +ATOM 1325 CE2 PHE A 153 44.365 -43.954 91.504 1.00 31.84 0.001 A +ATOM 1326 CZ PHE A 153 43.413 -43.067 91.006 1.00 33.28 0.000 A +ATOM 1327 N LEU A 154 42.545 -46.380 97.533 1.00 36.01 -0.346 N +ATOM 1328 HN LEU A 154 43.552 -46.263 97.417 1.00 0.00 0.163 HD +ATOM 1329 CA LEU A 154 42.036 -46.953 98.777 1.00 38.29 0.177 C +ATOM 1330 C LEU A 154 41.511 -45.940 99.767 1.00 39.00 0.241 C +ATOM 1331 O LEU A 154 40.717 -46.322 100.582 1.00 43.24 -0.271 OA +ATOM 1332 CB LEU A 154 43.105 -47.799 99.477 1.00 41.60 0.038 C +ATOM 1333 CG LEU A 154 43.759 -48.886 98.630 1.00 44.01 -0.020 C +ATOM 1334 CD1 LEU A 154 44.818 -49.601 99.434 1.00 47.04 0.009 C +ATOM 1335 CD2 LEU A 154 42.689 -49.837 98.136 1.00 43.81 0.009 C +ATOM 1336 N HIS A 155 41.956 -44.679 99.724 1.00 41.18 -0.346 N +ATOM 1337 HN HIS A 155 42.683 -44.448 99.047 1.00 0.00 0.163 HD +ATOM 1338 CA HIS A 155 41.450 -43.596 100.608 1.00 41.06 0.182 C +ATOM 1339 C HIS A 155 41.330 -42.287 99.845 1.00 41.30 0.243 C +ATOM 1340 O HIS A 155 42.041 -41.322 100.147 1.00 38.08 -0.271 OA +ATOM 1341 CB HIS A 155 42.397 -43.396 101.795 1.00 40.54 0.093 C +ATOM 1342 CG HIS A 155 42.461 -44.579 102.691 1.00 43.84 0.028 A +ATOM 1343 ND1 HIS A 155 41.411 -44.938 103.516 1.00 43.62 -0.354 N +ATOM 1344 HD1 HIS A 155 40.532 -44.430 103.611 1.00 0.00 0.166 HD +ATOM 1345 CD2 HIS A 155 43.422 -45.518 102.866 1.00 47.38 0.114 A +ATOM 1346 CE1 HIS A 155 41.731 -46.047 104.163 1.00 47.55 0.180 A +ATOM 1347 NE2 HIS A 155 42.951 -46.414 103.798 1.00 47.51 -0.360 N +ATOM 1348 HE2 HIS A 155 43.457 -47.227 104.150 1.00 0.00 0.166 HD +ATOM 1349 N PRO A 156 40.446 -42.254 98.836 1.00 41.39 -0.337 N +ATOM 1350 CA PRO A 156 40.317 -41.075 97.991 1.00 44.86 0.179 C +ATOM 1351 C PRO A 156 39.544 -39.960 98.672 1.00 47.63 0.241 C +ATOM 1352 O PRO A 156 38.779 -40.216 99.605 1.00 51.08 -0.271 OA +ATOM 1353 CB PRO A 156 39.507 -41.607 96.799 1.00 45.94 0.037 C +ATOM 1354 CG PRO A 156 38.626 -42.646 97.408 1.00 43.94 0.022 C +ATOM 1355 CD PRO A 156 39.494 -43.312 98.441 1.00 42.58 0.127 C +ATOM 1356 N GLN A 157 39.742 -38.739 98.198 1.00 49.08 -0.346 N +ATOM 1357 HN GLN A 157 40.499 -38.592 97.531 1.00 0.00 0.163 HD +ATOM 1358 CA GLN A 157 38.926 -37.597 98.588 1.00 53.91 0.177 C +ATOM 1359 C GLN A 157 37.696 -37.529 97.658 1.00 53.60 0.241 C +ATOM 1360 O GLN A 157 37.821 -37.263 96.458 1.00 51.02 -0.271 OA +ATOM 1361 CB GLN A 157 39.758 -36.310 98.518 1.00 59.51 0.044 C +ATOM 1362 CG GLN A 157 39.014 -35.070 98.982 1.00 70.73 0.105 C +ATOM 1363 CD GLN A 157 39.866 -33.821 98.898 1.00 80.51 0.215 C +ATOM 1364 OE1 GLN A 157 40.884 -33.709 99.590 1.00 87.07 -0.274 OA +ATOM 1365 NE2 GLN A 157 39.458 -32.868 98.045 1.00 77.15 -0.370 N +ATOM 1366 1HE2 GLN A 157 38.618 -32.960 97.474 1.00 0.00 0.159 HD +ATOM 1367 2HE2 GLN A 157 40.032 -32.027 97.988 1.00 0.00 0.159 HD +ATOM 1368 N VAL A 158 36.513 -37.754 98.221 1.00 56.70 -0.346 N +ATOM 1369 HN VAL A 158 36.461 -37.815 99.238 1.00 0.00 0.163 HD +ATOM 1370 CA VAL A 158 35.277 -37.919 97.444 1.00 57.24 0.180 C +ATOM 1371 C VAL A 158 34.440 -36.643 97.457 1.00 55.94 0.241 C +ATOM 1372 O VAL A 158 34.413 -35.929 98.436 1.00 55.57 -0.271 OA +ATOM 1373 CB VAL A 158 34.422 -39.089 98.002 1.00 59.29 0.009 C +ATOM 1374 CG1 VAL A 158 33.294 -39.467 97.025 1.00 57.86 0.012 C +ATOM 1375 CG2 VAL A 158 35.308 -40.290 98.315 1.00 57.64 0.012 C +ATOM 1376 N HIS A 159 33.773 -36.369 96.351 1.00 66.62 -0.346 N +ATOM 1377 HN HIS A 159 33.921 -36.968 95.539 1.00 0.00 0.163 HD +ATOM 1378 CA HIS A 159 32.838 -35.259 96.226 1.00 74.27 0.182 C +ATOM 1379 C HIS A 159 31.590 -35.810 95.505 1.00 73.67 0.241 C +ATOM 1380 O HIS A 159 31.723 -36.636 94.609 1.00 71.50 -0.271 OA +ATOM 1381 CB HIS A 159 33.507 -34.097 95.469 1.00 79.66 0.093 C +ATOM 1382 CG HIS A 159 32.597 -32.929 95.234 1.00 96.86 0.028 A +ATOM 1383 ND1 HIS A 159 32.284 -32.017 96.222 1.00103.33 -0.354 N +ATOM 1384 HD1 HIS A 159 32.638 -32.039 97.179 1.00 0.00 0.166 HD +ATOM 1385 CD2 HIS A 159 31.910 -32.541 94.132 1.00 98.20 0.114 A +ATOM 1386 CE1 HIS A 159 31.455 -31.111 95.735 1.00102.94 0.180 A +ATOM 1387 NE2 HIS A 159 31.210 -31.406 94.470 1.00 99.64 -0.360 N +ATOM 1388 HE2 HIS A 159 30.601 -30.878 93.846 1.00 0.00 0.166 HD +ATOM 1389 N ASP A 160 30.385 -35.385 95.899 1.00 81.63 -0.345 N +ATOM 1390 HN ASP A 160 30.323 -34.658 96.612 1.00 0.00 0.163 HD +ATOM 1391 CA ASP A 160 29.136 -35.944 95.325 1.00 80.52 0.186 C +ATOM 1392 C ASP A 160 28.389 -34.943 94.420 1.00 78.90 0.241 C +ATOM 1393 O ASP A 160 28.156 -33.809 94.826 1.00 78.40 -0.271 OA +ATOM 1394 CB ASP A 160 28.252 -36.480 96.456 1.00 83.53 0.147 C +ATOM 1395 CG ASP A 160 28.927 -37.619 97.251 1.00 84.35 0.175 C +ATOM 1396 OD1 ASP A 160 29.861 -38.272 96.732 1.00 90.65 -0.648 OA +ATOM 1397 OD2 ASP A 160 28.526 -37.870 98.406 1.00 80.37 -0.648 OA +ATOM 1398 N GLN A 161 28.064 -35.362 93.190 1.00 81.05 -0.349 N +ATOM 1399 HN GLN A 161 28.293 -36.322 92.934 1.00 0.00 0.163 HD +ATOM 1400 CA GLN A 161 27.393 -34.516 92.181 1.00 83.40 0.142 C +ATOM 1401 C GLN A 161 26.061 -35.158 91.780 1.00 90.25 0.255 C +ATOM 1402 O GLN A 161 25.349 -35.724 92.621 1.00 92.11 -0.305 OA +ATOM 1403 CB GLN A 161 28.282 -34.328 90.939 1.00 76.16 0.039 C +ATOM 1404 N ILE A 172 23.152 -39.627 93.085 1.00 95.75 -0.066 N +ATOM 1405 HN1 ILE A 172 22.341 -39.117 93.436 1.00 0.00 0.275 HD +ATOM 1406 HN2 ILE A 172 23.058 -40.635 93.207 1.00 0.00 0.275 HD +ATOM 1407 HN3 ILE A 172 23.210 -39.609 92.067 1.00 0.00 0.275 HD +ATOM 1408 CA ILE A 172 24.360 -39.103 93.718 1.00102.12 0.278 C +ATOM 1409 C ILE A 172 25.588 -39.875 93.187 1.00 92.50 0.249 C +ATOM 1410 O ILE A 172 25.788 -41.043 93.511 1.00 87.04 -0.271 OA +ATOM 1411 CB ILE A 172 24.228 -39.107 95.281 1.00110.62 0.021 C +ATOM 1412 CG1 ILE A 172 23.375 -37.897 95.772 1.00118.58 0.002 C +ATOM 1413 CG2 ILE A 172 25.585 -39.164 95.994 1.00106.91 0.012 C +ATOM 1414 CD1 ILE A 172 23.903 -36.495 95.464 1.00118.96 0.005 C +ATOM 1415 N ASN A 173 26.393 -39.183 92.373 1.00 86.96 -0.346 N +ATOM 1416 HN ASN A 173 26.171 -38.200 92.218 1.00 0.00 0.163 HD +ATOM 1417 CA ASN A 173 27.576 -39.730 91.682 1.00 76.46 0.185 C +ATOM 1418 C ASN A 173 28.872 -39.455 92.478 1.00 68.23 0.241 C +ATOM 1419 O ASN A 173 29.185 -38.292 92.724 1.00 66.16 -0.271 OA +ATOM 1420 CB ASN A 173 27.678 -39.061 90.290 1.00 72.76 0.137 C +ATOM 1421 CG ASN A 173 28.695 -39.728 89.374 1.00 74.47 0.217 C +ATOM 1422 OD1 ASN A 173 28.937 -40.930 89.464 1.00 76.50 -0.274 OA +ATOM 1423 ND2 ASN A 173 29.288 -38.947 88.475 1.00 72.89 -0.370 N +ATOM 1424 1HD2 ASN A 173 29.969 -39.394 87.861 1.00 0.00 0.159 HD +ATOM 1425 2HD2 ASN A 173 29.087 -37.950 88.400 1.00 0.00 0.159 HD +ATOM 1426 N HIS A 174 29.613 -40.505 92.865 1.00 64.26 -0.346 N +ATOM 1427 HN HIS A 174 29.258 -41.445 92.688 1.00 0.00 0.163 HD +ATOM 1428 CA HIS A 174 30.931 -40.357 93.541 1.00 67.34 0.182 C +ATOM 1429 C HIS A 174 32.069 -39.923 92.556 1.00 63.80 0.241 C +ATOM 1430 O HIS A 174 32.408 -40.665 91.637 1.00 64.81 -0.271 OA +ATOM 1431 CB HIS A 174 31.362 -41.652 94.252 1.00 68.44 0.093 C +ATOM 1432 CG HIS A 174 30.413 -42.133 95.309 1.00 74.76 0.028 A +ATOM 1433 ND1 HIS A 174 29.915 -41.316 96.301 1.00 78.48 -0.354 N +ATOM 1434 HD1 HIS A 174 30.121 -40.323 96.407 1.00 0.00 0.166 HD +ATOM 1435 CD2 HIS A 174 29.904 -43.367 95.548 1.00 75.60 0.114 A +ATOM 1436 CE1 HIS A 174 29.127 -42.023 97.095 1.00 79.79 0.180 A +ATOM 1437 NE2 HIS A 174 29.100 -43.270 96.656 1.00 76.57 -0.360 N +ATOM 1438 HE2 HIS A 174 28.569 -44.035 97.073 1.00 0.00 0.166 HD +ATOM 1439 N ILE A 175 32.628 -38.724 92.766 1.00 58.88 -0.346 N +ATOM 1440 HN ILE A 175 32.229 -38.142 93.502 1.00 0.00 0.163 HD +ATOM 1441 CA ILE A 175 33.773 -38.181 92.018 1.00 57.72 0.180 C +ATOM 1442 C ILE A 175 35.009 -38.110 92.945 1.00 53.42 0.241 C +ATOM 1443 O ILE A 175 34.887 -37.659 94.077 1.00 53.04 -0.271 OA +ATOM 1444 CB ILE A 175 33.444 -36.761 91.486 1.00 61.53 0.013 C +ATOM 1445 CG1 ILE A 175 32.264 -36.820 90.504 1.00 67.40 0.002 C +ATOM 1446 CG2 ILE A 175 34.653 -36.101 90.820 1.00 59.05 0.012 C +ATOM 1447 CD1 ILE A 175 31.643 -35.467 90.168 1.00 72.92 0.005 C +ATOM 1448 N PHE A 176 36.180 -38.559 92.466 1.00 45.34 -0.346 N +ATOM 1449 HN PHE A 176 36.190 -39.021 91.557 1.00 0.00 0.163 HD +ATOM 1450 CA PHE A 176 37.452 -38.414 93.196 1.00 41.28 0.180 C +ATOM 1451 C PHE A 176 38.154 -37.096 92.802 1.00 42.22 0.241 C +ATOM 1452 O PHE A 176 38.185 -36.745 91.622 1.00 38.08 -0.271 OA +ATOM 1453 CB PHE A 176 38.408 -39.587 92.903 1.00 39.65 0.073 C +ATOM 1454 CG PHE A 176 37.878 -40.975 93.251 1.00 39.52 -0.056 A +ATOM 1455 CD1 PHE A 176 36.806 -41.184 94.133 1.00 43.67 0.007 A +ATOM 1456 CD2 PHE A 176 38.490 -42.089 92.708 1.00 39.17 0.007 A +ATOM 1457 CE1 PHE A 176 36.360 -42.478 94.427 1.00 42.79 0.001 A +ATOM 1458 CE2 PHE A 176 38.065 -43.375 93.007 1.00 39.66 0.001 A +ATOM 1459 CZ PHE A 176 36.999 -43.573 93.870 1.00 41.64 0.000 A +ATOM 1460 N GLU A 177 38.711 -36.385 93.792 1.00 46.56 -0.346 N +ATOM 1461 HN GLU A 177 38.543 -36.692 94.750 1.00 0.00 0.163 HD +ATOM 1462 CA GLU A 177 39.556 -35.181 93.589 1.00 47.44 0.177 C +ATOM 1463 C GLU A 177 40.991 -35.510 94.007 1.00 44.06 0.241 C +ATOM 1464 O GLU A 177 41.227 -35.842 95.168 1.00 41.04 -0.271 OA +ATOM 1465 CB GLU A 177 39.088 -33.998 94.457 1.00 51.87 0.045 C +ATOM 1466 CG GLU A 177 37.590 -33.710 94.496 1.00 61.68 0.116 C +ATOM 1467 CD GLU A 177 37.081 -32.716 93.454 1.00 73.02 0.172 C +ATOM 1468 OE1 GLU A 177 35.920 -32.269 93.624 1.00 89.23 -0.648 OA +ATOM 1469 OE2 GLU A 177 37.797 -32.382 92.478 1.00 79.63 -0.648 OA +ATOM 1470 N TYR A 178 41.943 -35.418 93.082 1.00 39.97 -0.346 N +ATOM 1471 HN TYR A 178 41.686 -35.168 92.127 1.00 0.00 0.163 HD +ATOM 1472 CA TYR A 178 43.349 -35.667 93.400 1.00 39.29 0.180 C +ATOM 1473 C TYR A 178 44.128 -34.370 93.178 1.00 39.15 0.241 C +ATOM 1474 O TYR A 178 44.085 -33.821 92.090 1.00 35.99 -0.271 OA +ATOM 1475 CB TYR A 178 43.961 -36.782 92.517 1.00 37.93 0.073 C +ATOM 1476 CG TYR A 178 45.464 -36.934 92.737 1.00 38.23 -0.056 A +ATOM 1477 CD1 TYR A 178 45.934 -37.511 93.899 1.00 40.01 0.010 A +ATOM 1478 CD2 TYR A 178 46.411 -36.433 91.821 1.00 38.58 0.010 A +ATOM 1479 CE1 TYR A 178 47.286 -37.641 94.147 1.00 39.83 0.037 A +ATOM 1480 CE2 TYR A 178 47.783 -36.554 92.063 1.00 37.71 0.037 A +ATOM 1481 CZ TYR A 178 48.204 -37.150 93.244 1.00 40.36 0.065 A +ATOM 1482 OH TYR A 178 49.528 -37.295 93.578 1.00 43.89 -0.361 OA +ATOM 1483 HH TYR A 178 49.816 -37.703 94.386 1.00 0.00 0.217 HD +ATOM 1484 N THR A 179 44.861 -33.919 94.196 1.00 40.00 -0.344 N +ATOM 1485 HN THR A 179 44.810 -34.408 95.090 1.00 0.00 0.163 HD +ATOM 1486 CA THR A 179 45.734 -32.755 94.084 1.00 41.28 0.205 C +ATOM 1487 C THR A 179 47.190 -33.230 94.024 1.00 39.55 0.243 C +ATOM 1488 O THR A 179 47.661 -33.897 94.925 1.00 40.85 -0.271 OA +ATOM 1489 CB THR A 179 45.521 -31.778 95.257 1.00 42.35 0.146 C +ATOM 1490 OG1 THR A 179 44.122 -31.442 95.364 1.00 43.90 -0.393 OA +ATOM 1491 HG1 THR A 179 43.991 -30.840 96.087 1.00 0.00 0.210 HD +ATOM 1492 CG2 THR A 179 46.346 -30.502 95.044 1.00 41.41 0.042 C +ATOM 1493 N ASN A 180 47.887 -32.906 92.942 1.00 40.92 -0.345 N +ATOM 1494 HN ASN A 180 47.443 -32.335 92.222 1.00 0.00 0.163 HD +ATOM 1495 CA ASN A 180 49.273 -33.341 92.747 1.00 41.07 0.185 C +ATOM 1496 C ASN A 180 50.169 -32.447 93.644 1.00 41.91 0.243 C +ATOM 1497 O ASN A 180 50.211 -31.240 93.440 1.00 37.18 -0.271 OA +ATOM 1498 CB ASN A 180 49.585 -33.208 91.259 1.00 40.83 0.137 C +ATOM 1499 CG ASN A 180 51.039 -33.443 90.910 1.00 43.25 0.217 C +ATOM 1500 OD1 ASN A 180 51.872 -33.844 91.726 1.00 43.18 -0.274 OA +ATOM 1501 ND2 ASN A 180 51.352 -33.165 89.660 1.00 49.24 -0.370 N +ATOM 1502 1HD2 ASN A 180 52.332 -33.323 89.425 1.00 0.00 0.159 HD +ATOM 1503 2HD2 ASN A 180 50.663 -32.833 88.985 1.00 0.00 0.159 HD +ATOM 1504 N PRO A 181 50.830 -33.023 94.670 1.00 41.45 -0.337 N +ATOM 1505 CA PRO A 181 51.630 -32.141 95.559 1.00 41.41 0.179 C +ATOM 1506 C PRO A 181 52.847 -31.469 94.864 1.00 41.55 0.241 C +ATOM 1507 O PRO A 181 53.379 -30.517 95.393 1.00 38.87 -0.271 OA +ATOM 1508 CB PRO A 181 52.089 -33.096 96.687 1.00 37.95 0.037 C +ATOM 1509 CG PRO A 181 52.103 -34.446 96.046 1.00 37.44 0.022 C +ATOM 1510 CD PRO A 181 50.916 -34.435 95.102 1.00 37.94 0.127 C +ATOM 1511 N GLU A 182 53.270 -31.957 93.701 1.00 48.11 -0.346 N +ATOM 1512 HN GLU A 182 52.866 -32.827 93.355 1.00 0.00 0.163 HD +ATOM 1513 CA GLU A 182 54.312 -31.276 92.888 1.00 55.23 0.177 C +ATOM 1514 C GLU A 182 53.981 -29.833 92.451 1.00 53.37 0.241 C +ATOM 1515 O GLU A 182 54.833 -28.944 92.585 1.00 52.11 -0.271 OA +ATOM 1516 CB GLU A 182 54.584 -32.070 91.622 1.00 63.66 0.045 C +ATOM 1517 CG GLU A 182 55.249 -33.418 91.844 1.00 70.17 0.116 C +ATOM 1518 CD GLU A 182 56.691 -33.301 92.291 1.00 76.68 0.172 C +ATOM 1519 OE1 GLU A 182 57.490 -32.539 91.656 1.00 78.01 -0.648 OA +ATOM 1520 OE2 GLU A 182 57.011 -33.997 93.279 1.00 77.72 -0.648 OA +ATOM 1521 N ASP A 183 52.762 -29.623 91.934 1.00 50.14 -0.346 N +ATOM 1522 HN ASP A 183 52.118 -30.413 91.898 1.00 0.00 0.163 HD +ATOM 1523 CA ASP A 183 52.290 -28.322 91.413 1.00 46.88 0.186 C +ATOM 1524 C ASP A 183 50.957 -27.763 91.965 1.00 47.74 0.241 C +ATOM 1525 O ASP A 183 50.512 -26.687 91.540 1.00 49.32 -0.271 OA +ATOM 1526 CB ASP A 183 52.192 -28.387 89.884 1.00 51.55 0.147 C +ATOM 1527 CG ASP A 183 51.175 -29.454 89.374 1.00 59.94 0.175 C +ATOM 1528 OD1 ASP A 183 50.174 -29.740 90.079 1.00 56.70 -0.648 OA +ATOM 1529 OD2 ASP A 183 51.384 -29.997 88.253 1.00 63.33 -0.648 OA +ATOM 1530 N GLY A 184 50.290 -28.471 92.873 1.00 48.75 -0.351 N +ATOM 1531 HN GLY A 184 50.684 -29.352 93.202 1.00 0.00 0.163 HD +ATOM 1532 CA GLY A 184 48.980 -28.010 93.423 1.00 48.14 0.225 C +ATOM 1533 C GLY A 184 47.736 -28.098 92.535 1.00 48.10 0.236 C +ATOM 1534 O GLY A 184 46.615 -27.701 92.963 1.00 44.86 -0.272 OA +ATOM 1535 N VAL A 185 47.907 -28.630 91.315 1.00 46.97 -0.346 N +ATOM 1536 HN VAL A 185 48.843 -28.912 91.024 1.00 0.00 0.163 HD +ATOM 1537 CA VAL A 185 46.784 -28.817 90.388 1.00 49.23 0.180 C +ATOM 1538 C VAL A 185 45.861 -29.963 90.824 1.00 48.09 0.241 C +ATOM 1539 O VAL A 185 46.337 -31.069 91.140 1.00 47.15 -0.271 OA +ATOM 1540 CB VAL A 185 47.265 -29.077 88.951 1.00 53.00 0.009 C +ATOM 1541 CG1 VAL A 185 46.077 -29.281 88.012 1.00 52.55 0.012 C +ATOM 1542 CG2 VAL A 185 48.117 -27.908 88.467 1.00 54.54 0.012 C +ATOM 1543 N THR A 186 44.557 -29.678 90.841 1.00 45.24 -0.344 N +ATOM 1544 HN THR A 186 44.260 -28.738 90.579 1.00 0.00 0.163 HD +ATOM 1545 CA THR A 186 43.540 -30.649 91.217 1.00 49.39 0.205 C +ATOM 1546 C THR A 186 42.806 -31.240 90.004 1.00 50.32 0.243 C +ATOM 1547 O THR A 186 42.266 -30.518 89.183 1.00 56.10 -0.271 OA +ATOM 1548 CB THR A 186 42.576 -30.044 92.234 1.00 48.73 0.146 C +ATOM 1549 OG1 THR A 186 43.307 -29.801 93.443 1.00 51.19 -0.393 OA +ATOM 1550 HG1 THR A 186 44.029 -29.217 93.242 1.00 0.00 0.210 HD +ATOM 1551 CG2 THR A 186 41.405 -30.992 92.561 1.00 50.83 0.042 C +ATOM 1552 N TYR A 187 42.820 -32.566 89.899 1.00 49.05 -0.346 N +ATOM 1553 HN TYR A 187 43.309 -33.107 90.613 1.00 0.00 0.163 HD +ATOM 1554 CA TYR A 187 42.169 -33.278 88.811 1.00 45.18 0.180 C +ATOM 1555 C TYR A 187 40.944 -34.012 89.354 1.00 43.86 0.241 C +ATOM 1556 O TYR A 187 40.936 -34.480 90.499 1.00 46.53 -0.271 OA +ATOM 1557 CB TYR A 187 43.127 -34.289 88.181 1.00 44.66 0.073 C +ATOM 1558 CG TYR A 187 44.406 -33.739 87.588 1.00 47.77 -0.056 A +ATOM 1559 CD1 TYR A 187 44.477 -33.357 86.237 1.00 51.01 0.010 A +ATOM 1560 CD2 TYR A 187 45.568 -33.620 88.363 1.00 46.66 0.010 A +ATOM 1561 CE1 TYR A 187 45.666 -32.866 85.688 1.00 52.60 0.037 A +ATOM 1562 CE2 TYR A 187 46.761 -33.145 87.821 1.00 45.74 0.037 A +ATOM 1563 CZ TYR A 187 46.816 -32.763 86.491 1.00 52.06 0.065 A +ATOM 1564 OH TYR A 187 48.011 -32.285 85.961 1.00 55.22 -0.361 OA +ATOM 1565 HH TYR A 187 48.788 -32.215 86.503 1.00 0.00 0.217 HD +ATOM 1566 N GLN A 188 39.921 -34.114 88.513 1.00 45.54 -0.346 N +ATOM 1567 HN GLN A 188 39.979 -33.619 87.623 1.00 0.00 0.163 HD +ATOM 1568 CA GLN A 188 38.712 -34.898 88.790 1.00 47.75 0.177 C +ATOM 1569 C GLN A 188 38.759 -36.217 88.038 1.00 42.01 0.241 C +ATOM 1570 O GLN A 188 38.942 -36.214 86.820 1.00 37.37 -0.271 OA +ATOM 1571 CB GLN A 188 37.452 -34.165 88.339 1.00 52.13 0.044 C +ATOM 1572 CG GLN A 188 37.152 -32.895 89.122 1.00 64.21 0.105 C +ATOM 1573 CD GLN A 188 35.655 -32.616 89.224 1.00 73.90 0.215 C +ATOM 1574 OE1 GLN A 188 34.880 -32.810 88.254 1.00 74.13 -0.274 OA +ATOM 1575 NE2 GLN A 188 35.231 -32.174 90.410 1.00 77.49 -0.370 N +ATOM 1576 1HE2 GLN A 188 35.860 -32.017 91.197 1.00 0.00 0.159 HD +ATOM 1577 2HE2 GLN A 188 34.231 -31.988 90.478 1.00 0.00 0.159 HD +ATOM 1578 N ILE A 189 38.537 -37.311 88.763 1.00 37.57 -0.346 N +ATOM 1579 HN ILE A 189 38.369 -37.202 89.763 1.00 0.00 0.163 HD +ATOM 1580 CA ILE A 189 38.522 -38.652 88.205 1.00 39.16 0.180 C +ATOM 1581 C ILE A 189 37.138 -39.291 88.487 1.00 38.46 0.241 C +ATOM 1582 O ILE A 189 36.720 -39.355 89.639 1.00 35.51 -0.271 OA +ATOM 1583 CB ILE A 189 39.674 -39.522 88.808 1.00 37.52 0.013 C +ATOM 1584 CG1 ILE A 189 41.023 -38.798 88.680 1.00 40.66 0.002 C +ATOM 1585 CG2 ILE A 189 39.759 -40.876 88.107 1.00 36.87 0.012 C +ATOM 1586 CD1 ILE A 189 42.213 -39.479 89.339 1.00 39.16 0.005 C +ATOM 1587 N LYS A 190 36.468 -39.805 87.447 1.00 39.34 -0.346 N +ATOM 1588 HN LYS A 190 36.904 -39.799 86.525 1.00 0.00 0.163 HD +ATOM 1589 CA LYS A 190 35.134 -40.372 87.595 1.00 40.00 0.176 C +ATOM 1590 C LYS A 190 34.765 -41.434 86.565 1.00 37.97 0.240 C +ATOM 1591 O LYS A 190 35.551 -41.743 85.648 1.00 37.04 -0.271 OA +ATOM 1592 CB LYS A 190 34.120 -39.241 87.558 1.00 47.31 0.035 C +ATOM 1593 CG LYS A 190 34.053 -38.467 86.248 1.00 49.59 0.004 C +ATOM 1594 CD LYS A 190 33.435 -37.090 86.473 1.00 54.86 0.027 C +ATOM 1595 CE LYS A 190 33.615 -36.145 85.286 1.00 65.94 0.229 C +ATOM 1596 NZ LYS A 190 34.181 -34.823 85.736 1.00 73.66 -0.079 N +ATOM 1597 HZ1 LYS A 190 34.301 -34.192 84.944 1.00 0.00 0.274 HD +ATOM 1598 HZ2 LYS A 190 35.049 -34.942 86.259 1.00 0.00 0.274 HD +ATOM 1599 HZ3 LYS A 190 33.615 -34.401 86.472 1.00 0.00 0.274 HD +ATOM 1600 N GLY A 191 33.583 -42.037 86.739 1.00 36.71 -0.351 N +ATOM 1601 HN GLY A 191 33.032 -41.839 87.574 1.00 0.00 0.163 HD +ATOM 1602 CA GLY A 191 33.075 -42.978 85.740 1.00 36.94 0.225 C +ATOM 1603 C GLY A 191 33.874 -44.277 85.661 1.00 36.06 0.236 C +ATOM 1604 O GLY A 191 34.414 -44.728 86.681 1.00 37.33 -0.272 OA +ATOM 1605 N MET A 192 33.957 -44.855 84.463 0.62 35.83 -0.346 N +ATOM 1606 HN MET A 192 33.505 -44.410 83.664 1.00 0.00 0.163 HD +ATOM 1607 CA MET A 192 34.675 -46.103 84.267 0.62 39.92 0.177 C +ATOM 1608 C MET A 192 36.167 -45.970 84.642 0.62 35.52 0.241 C +ATOM 1609 O MET A 192 36.758 -46.910 85.184 0.62 32.10 -0.271 OA +ATOM 1610 CB MET A 192 34.502 -46.635 82.826 0.62 45.02 0.045 C +ATOM 1611 CG MET A 192 35.253 -45.864 81.733 0.62 54.72 0.076 C +ATOM 1612 SD MET A 192 35.430 -46.763 80.166 0.62 64.76 -0.173 SA +ATOM 1613 CE MET A 192 36.958 -46.032 79.570 0.62 61.72 0.089 C +ATOM 1614 N THR A 193 36.748 -44.802 84.349 1.00 31.49 -0.344 N +ATOM 1615 HN THR A 193 36.188 -44.084 83.889 1.00 0.00 0.163 HD +ATOM 1616 CA THR A 193 38.160 -44.499 84.658 1.00 30.45 0.205 C +ATOM 1617 C THR A 193 38.435 -44.664 86.145 1.00 29.69 0.243 C +ATOM 1618 O THR A 193 39.418 -45.332 86.550 1.00 33.11 -0.271 OA +ATOM 1619 CB THR A 193 38.547 -43.064 84.211 1.00 29.76 0.146 C +ATOM 1620 OG1 THR A 193 38.381 -42.925 82.786 1.00 28.98 -0.393 OA +ATOM 1621 HG1 THR A 193 38.618 -42.047 82.512 1.00 0.00 0.210 HD +ATOM 1622 CG2 THR A 193 40.004 -42.747 84.571 1.00 30.26 0.042 C +ATOM 1623 N ALA A 194 37.554 -44.097 86.952 1.00 26.63 -0.346 N +ATOM 1624 HN ALA A 194 36.810 -43.522 86.556 1.00 0.00 0.163 HD +ATOM 1625 CA ALA A 194 37.626 -44.280 88.411 1.00 28.29 0.172 C +ATOM 1626 C ALA A 194 37.317 -45.708 88.872 1.00 28.05 0.240 C +ATOM 1627 O ALA A 194 37.975 -46.183 89.787 1.00 28.53 -0.271 OA +ATOM 1628 CB ALA A 194 36.720 -43.282 89.134 1.00 27.49 0.042 C +ATOM 1629 N ASN A 195 36.337 -46.390 88.260 1.00 29.66 -0.346 N +ATOM 1630 HN ASN A 195 35.800 -45.940 87.519 1.00 0.00 0.163 HD +ATOM 1631 CA ASN A 195 36.019 -47.794 88.645 1.00 30.22 0.185 C +ATOM 1632 C ASN A 195 37.218 -48.724 88.432 1.00 27.43 0.241 C +ATOM 1633 O ASN A 195 37.546 -49.528 89.298 1.00 29.19 -0.271 OA +ATOM 1634 CB ASN A 195 34.799 -48.375 87.896 1.00 30.33 0.137 C +ATOM 1635 CG ASN A 195 33.515 -47.570 88.115 1.00 34.32 0.217 C +ATOM 1636 OD1 ASN A 195 33.375 -46.857 89.091 1.00 34.06 -0.274 OA +ATOM 1637 ND2 ASN A 195 32.571 -47.681 87.172 1.00 35.09 -0.370 N +ATOM 1638 1HD2 ASN A 195 32.688 -48.279 86.354 1.00 0.00 0.159 HD +ATOM 1639 2HD2 ASN A 195 31.716 -47.145 87.318 1.00 0.00 0.159 HD +ATOM 1640 N LEU A 196 37.878 -48.583 87.292 1.00 27.41 -0.346 N +ATOM 1641 HN LEU A 196 37.568 -47.866 86.636 1.00 0.00 0.163 HD +ATOM 1642 CA LEU A 196 39.042 -49.416 86.928 1.00 27.59 0.177 C +ATOM 1643 C LEU A 196 40.270 -49.138 87.814 1.00 28.32 0.241 C +ATOM 1644 O LEU A 196 41.033 -50.053 88.170 1.00 29.18 -0.271 OA +ATOM 1645 CB LEU A 196 39.378 -49.261 85.437 1.00 26.61 0.038 C +ATOM 1646 CG LEU A 196 38.334 -49.801 84.441 1.00 28.90 -0.020 C +ATOM 1647 CD1 LEU A 196 38.667 -49.387 83.011 1.00 31.33 0.009 C +ATOM 1648 CD2 LEU A 196 38.193 -51.312 84.478 1.00 28.43 0.009 C +ATOM 1649 N ALA A 197 40.447 -47.889 88.207 1.00 29.25 -0.346 N +ATOM 1650 HN ALA A 197 39.789 -47.165 87.918 1.00 0.00 0.163 HD +ATOM 1651 CA ALA A 197 41.589 -47.544 89.059 1.00 30.06 0.172 C +ATOM 1652 C ALA A 197 41.475 -48.205 90.446 1.00 29.66 0.240 C +ATOM 1653 O ALA A 197 42.463 -48.707 91.000 1.00 24.73 -0.271 OA +ATOM 1654 CB ALA A 197 41.710 -46.029 89.173 1.00 29.84 0.042 C +ATOM 1655 N VAL A 198 40.259 -48.169 91.002 1.00 30.34 -0.346 N +ATOM 1656 HN VAL A 198 39.514 -47.668 90.518 1.00 0.00 0.163 HD +ATOM 1657 CA VAL A 198 39.953 -48.826 92.290 1.00 28.25 0.180 C +ATOM 1658 C VAL A 198 40.135 -50.320 92.149 1.00 27.82 0.241 C +ATOM 1659 O VAL A 198 40.797 -50.917 92.974 1.00 30.61 -0.271 OA +ATOM 1660 CB VAL A 198 38.512 -48.462 92.786 1.00 28.88 0.009 C +ATOM 1661 CG1 VAL A 198 38.034 -49.342 93.930 1.00 29.05 0.012 C +ATOM 1662 CG2 VAL A 198 38.447 -47.000 93.217 1.00 28.99 0.012 C +ATOM 1663 N LEU A 199 39.591 -50.919 91.091 1.00 27.51 -0.346 N +ATOM 1664 HN LEU A 199 39.013 -50.378 90.448 1.00 0.00 0.163 HD +ATOM 1665 CA LEU A 199 39.813 -52.343 90.841 1.00 29.04 0.177 C +ATOM 1666 C LEU A 199 41.296 -52.763 90.901 1.00 29.26 0.241 C +ATOM 1667 O LEU A 199 41.652 -53.691 91.620 1.00 30.51 -0.271 OA +ATOM 1668 CB LEU A 199 39.214 -52.759 89.486 1.00 28.64 0.038 C +ATOM 1669 CG LEU A 199 39.448 -54.224 89.072 1.00 29.65 -0.020 C +ATOM 1670 CD1 LEU A 199 38.834 -55.218 90.043 1.00 32.44 0.009 C +ATOM 1671 CD2 LEU A 199 38.940 -54.482 87.665 1.00 30.94 0.009 C +ATOM 1672 N VAL A 200 42.133 -52.088 90.119 1.00 31.14 -0.346 N +ATOM 1673 HN VAL A 200 41.749 -51.345 89.535 1.00 0.00 0.163 HD +ATOM 1674 CA VAL A 200 43.595 -52.350 90.044 1.00 31.96 0.180 C +ATOM 1675 C VAL A 200 44.281 -52.191 91.418 1.00 33.55 0.241 C +ATOM 1676 O VAL A 200 45.065 -53.072 91.819 1.00 31.89 -0.271 OA +ATOM 1677 CB VAL A 200 44.270 -51.415 88.997 1.00 31.19 0.009 C +ATOM 1678 CG1 VAL A 200 45.779 -51.407 89.147 1.00 32.07 0.012 C +ATOM 1679 CG2 VAL A 200 43.922 -51.890 87.597 1.00 30.93 0.012 C +ATOM 1680 N ALA A 201 43.973 -51.090 92.125 1.00 30.45 -0.346 N +ATOM 1681 HN ALA A 201 43.411 -50.363 91.682 1.00 0.00 0.163 HD +ATOM 1682 CA ALA A 201 44.419 -50.894 93.522 1.00 30.09 0.172 C +ATOM 1683 C ALA A 201 44.035 -52.018 94.476 1.00 31.80 0.240 C +ATOM 1684 O ALA A 201 44.881 -52.460 95.260 1.00 31.62 -0.271 OA +ATOM 1685 CB ALA A 201 43.895 -49.589 94.069 1.00 30.49 0.042 C +ATOM 1686 N PHE A 202 42.781 -52.492 94.433 1.00 31.51 -0.346 N +ATOM 1687 HN PHE A 202 42.083 -52.039 93.843 1.00 0.00 0.163 HD +ATOM 1688 CA PHE A 202 42.410 -53.681 95.248 1.00 31.08 0.180 C +ATOM 1689 C PHE A 202 43.227 -54.911 94.846 1.00 32.96 0.241 C +ATOM 1690 O PHE A 202 43.785 -55.600 95.699 1.00 31.71 -0.271 OA +ATOM 1691 CB PHE A 202 40.927 -54.081 95.130 1.00 29.37 0.073 C +ATOM 1692 CG PHE A 202 39.952 -53.123 95.742 1.00 29.58 -0.056 A +ATOM 1693 CD1 PHE A 202 40.318 -52.184 96.718 1.00 30.42 0.007 A +ATOM 1694 CD2 PHE A 202 38.606 -53.213 95.379 1.00 31.16 0.007 A +ATOM 1695 CE1 PHE A 202 39.362 -51.313 97.268 1.00 32.11 0.001 A +ATOM 1696 CE2 PHE A 202 37.646 -52.361 95.935 1.00 33.52 0.001 A +ATOM 1697 CZ PHE A 202 38.028 -51.395 96.881 1.00 31.65 0.000 A +ATOM 1698 N ILE A 203 43.273 -55.213 93.549 1.00 31.76 -0.346 N +ATOM 1699 HN ILE A 203 42.810 -54.614 92.865 1.00 0.00 0.163 HD +ATOM 1700 CA ILE A 203 43.993 -56.411 93.113 1.00 31.80 0.180 C +ATOM 1701 C ILE A 203 45.417 -56.480 93.675 1.00 30.97 0.241 C +ATOM 1702 O ILE A 203 45.842 -57.522 94.115 1.00 32.27 -0.271 OA +ATOM 1703 CB ILE A 203 44.011 -56.547 91.582 1.00 29.88 0.013 C +ATOM 1704 CG1 ILE A 203 42.615 -56.932 91.089 1.00 31.22 0.002 C +ATOM 1705 CG2 ILE A 203 44.985 -57.633 91.144 1.00 31.22 0.012 C +ATOM 1706 CD1 ILE A 203 42.412 -56.800 89.584 1.00 31.70 0.005 C +ATOM 1707 N ILE A 204 46.136 -55.364 93.641 1.00 33.28 -0.346 N +ATOM 1708 HN ILE A 204 45.665 -54.488 93.414 1.00 0.00 0.163 HD +ATOM 1709 CA ILE A 204 47.576 -55.334 93.915 1.00 33.93 0.180 C +ATOM 1710 C ILE A 204 47.918 -55.068 95.381 1.00 33.13 0.241 C +ATOM 1711 O ILE A 204 48.932 -55.556 95.854 1.00 32.45 -0.271 OA +ATOM 1712 CB ILE A 204 48.280 -54.264 93.017 1.00 35.48 0.013 C +ATOM 1713 CG1 ILE A 204 48.244 -54.680 91.535 1.00 35.26 0.002 C +ATOM 1714 CG2 ILE A 204 49.740 -54.070 93.406 1.00 36.71 0.012 C +ATOM 1715 CD1 ILE A 204 48.712 -53.599 90.590 1.00 35.62 0.005 C +ATOM 1716 N LEU A 205 47.120 -54.253 96.073 1.00 34.19 -0.346 N +ATOM 1717 HN LEU A 205 46.256 -53.921 95.645 1.00 0.00 0.163 HD +ATOM 1718 CA LEU A 205 47.454 -53.824 97.430 1.00 35.43 0.177 C +ATOM 1719 C LEU A 205 46.708 -54.548 98.558 1.00 36.13 0.241 C +ATOM 1720 O LEU A 205 47.160 -54.484 99.689 1.00 36.79 -0.271 OA +ATOM 1721 CB LEU A 205 47.247 -52.323 97.590 1.00 34.69 0.038 C +ATOM 1722 CG LEU A 205 48.010 -51.393 96.654 1.00 38.12 -0.020 C +ATOM 1723 CD1 LEU A 205 47.594 -49.982 96.995 1.00 36.91 0.009 C +ATOM 1724 CD2 LEU A 205 49.541 -51.525 96.741 1.00 39.01 0.009 C +ATOM 1725 N GLU A 206 45.607 -55.231 98.273 1.00 36.81 -0.346 N +ATOM 1726 HN GLU A 206 45.279 -55.280 97.308 1.00 0.00 0.163 HD +ATOM 1727 CA GLU A 206 44.854 -55.918 99.334 1.00 42.36 0.177 C +ATOM 1728 C GLU A 206 45.680 -56.976 100.028 1.00 43.88 0.241 C +ATOM 1729 O GLU A 206 46.457 -57.657 99.379 1.00 41.67 -0.271 OA +ATOM 1730 CB GLU A 206 43.569 -56.571 98.834 1.00 41.28 0.045 C +ATOM 1731 CG GLU A 206 43.746 -57.881 98.078 1.00 45.02 0.116 C +ATOM 1732 CD GLU A 206 42.430 -58.463 97.579 1.00 51.22 0.172 C +ATOM 1733 OE1 GLU A 206 41.344 -57.945 97.947 1.00 51.29 -0.648 OA +ATOM 1734 OE2 GLU A 206 42.495 -59.435 96.799 1.00 55.34 -0.648 OA +ATOM 1735 N LYS A 207 45.480 -57.105 101.342 1.00 51.24 -0.346 N +ATOM 1736 HN LYS A 207 44.865 -56.433 101.802 1.00 0.00 0.163 HD +ATOM 1737 CA LYS A 207 46.095 -58.161 102.168 1.00 59.50 0.176 C +ATOM 1738 C LYS A 207 47.623 -58.238 102.023 1.00 60.98 0.241 C +ATOM 1739 O LYS A 207 48.122 -59.233 101.509 1.00 65.86 -0.271 OA +ATOM 1740 CB LYS A 207 45.476 -59.529 101.846 1.00 62.79 0.035 C +ATOM 1741 CG LYS A 207 44.059 -59.729 102.333 1.00 71.02 0.004 C +ATOM 1742 CD LYS A 207 43.709 -61.218 102.279 1.00 82.75 0.027 C +ATOM 1743 CE LYS A 207 44.291 -62.000 103.467 1.00 85.07 0.229 C +ATOM 1744 NZ LYS A 207 44.951 -63.258 103.017 1.00 86.02 -0.079 N +ATOM 1745 HZ1 LYS A 207 45.337 -63.777 103.806 1.00 0.00 0.274 HD +ATOM 1746 HZ2 LYS A 207 45.659 -63.075 102.306 1.00 0.00 0.274 HD +ATOM 1747 HZ3 LYS A 207 44.318 -63.835 102.463 1.00 0.00 0.274 HD +ATOM 1748 N LYS A 208 48.353 -57.199 102.453 1.00 65.75 -0.346 N +ATOM 1749 HN LYS A 208 47.871 -56.385 102.834 1.00 0.00 0.163 HD +ATOM 1750 CA LYS A 208 49.835 -57.190 102.395 1.00 81.45 0.176 C +ATOM 1751 C LYS A 208 50.469 -56.799 103.745 1.00 86.22 0.243 C +ATOM 1752 O LYS A 208 50.028 -55.816 104.356 1.00 73.38 -0.271 OA +ATOM 1753 CB LYS A 208 50.369 -56.249 101.285 1.00 89.25 0.035 C +ATOM 1754 CG LYS A 208 50.531 -56.906 99.913 1.00 91.32 0.004 C +ATOM 1755 CD LYS A 208 51.785 -56.470 99.170 1.00 92.88 0.027 C +ATOM 1756 CE LYS A 208 51.747 -54.999 98.807 1.00 92.46 0.229 C +ATOM 1757 NZ LYS A 208 52.588 -54.764 97.605 1.00 99.80 -0.079 N +ATOM 1758 HZ1 LYS A 208 52.562 -53.774 97.361 1.00 0.00 0.274 HD +ATOM 1759 HZ2 LYS A 208 52.319 -55.361 96.823 1.00 0.00 0.274 HD +ATOM 1760 HZ3 LYS A 208 53.541 -55.106 97.728 1.00 0.00 0.274 HD +ATOM 1761 N PRO A 209 51.506 -57.566 104.205 1.00 98.41 -0.337 N +ATOM 1762 CA PRO A 209 52.330 -57.170 105.378 1.00 99.39 0.179 C +ATOM 1763 C PRO A 209 53.065 -55.814 105.229 1.00 98.96 0.241 C +ATOM 1764 O PRO A 209 53.300 -55.369 104.104 1.00 95.41 -0.271 OA +ATOM 1765 CB PRO A 209 53.353 -58.319 105.493 1.00 98.81 0.037 C +ATOM 1766 CG PRO A 209 52.698 -59.496 104.846 1.00 96.59 0.022 C +ATOM 1767 CD PRO A 209 51.849 -58.935 103.741 1.00 96.01 0.127 C +ATOM 1768 N THR A 210 53.398 -55.171 106.353 1.00100.71 -0.346 N +ATOM 1769 HN THR A 210 53.020 -55.508 107.239 1.00 0.00 0.163 HD +ATOM 1770 CA THR A 210 54.290 -53.993 106.366 1.00104.85 0.174 C +ATOM 1771 C THR A 210 55.640 -54.361 107.005 1.00102.90 0.258 C +ATOM 1772 O THR A 210 56.683 -54.337 106.345 1.00 87.40 -0.305 OA +ATOM 1773 CB THR A 210 53.657 -52.764 107.082 1.00104.75 0.143 C +ATOM 1774 OG1 THR A 210 53.640 -52.948 108.509 1.00101.45 -0.393 OA +ATOM 1775 HG1 THR A 210 54.522 -53.102 108.826 1.00 0.00 0.210 HD +ATOM 1776 CG2 THR A 210 52.243 -52.517 106.574 1.00102.63 0.042 C +TER 1777 THR A 210 +HETATM 1777 O HOH B 1 49.980 -52.344 68.182 1.00 48.00 0.000 OA +HETATM 1778 O HOH B 2 34.353 -58.917 71.655 1.00 38.39 0.000 OA +HETATM 1779 O HOH B 5 52.904 -39.443 69.430 1.00 56.63 0.000 OA +HETATM 1780 O HOH B 6 48.416 -52.900 65.648 1.00 33.90 0.000 OA +HETATM 1781 O HOH B 8 36.868 -54.820 73.025 1.00 30.81 0.000 OA +HETATM 1782 O HOH B 9 34.902 -64.340 72.746 1.00 40.65 0.000 OA +HETATM 1783 O HOH B 10 41.692 -55.893 63.850 1.00 32.95 0.000 OA +HETATM 1784 O HOH B 11 43.092 -40.508 75.824 1.00 54.44 0.000 OA +HETATM 1785 O HOH B 12 48.881 -55.571 65.520 1.00 36.44 0.000 OA +HETATM 1786 O HOH B 13 65.280 -48.309 80.238 1.00 51.88 0.000 OA +HETATM 1787 O HOH B 14 39.016 -53.814 71.325 1.00 43.91 0.000 OA +HETATM 1788 O HOH B 15 49.718 -31.428 75.357 1.00 48.62 0.000 OA +HETATM 1789 O HOH B 17 34.678 -52.650 66.283 1.00 40.50 0.000 OA +HETATM 1790 O HOH B 19 49.195 -51.243 63.593 1.00 50.70 0.000 OA +HETATM 1791 O HOH B 20 35.411 -42.359 82.741 1.00 41.32 0.000 OA +HETATM 1792 O HOH B 21 44.650 -59.441 73.144 1.00 44.91 0.000 OA +HETATM 1793 O HOH B 22 54.742 -54.819 74.318 1.00 46.49 0.000 OA +HETATM 1794 O HOH B 23 26.165 -53.499 81.996 1.00 43.37 0.000 OA +HETATM 1795 O HOH B 25 35.252 -68.020 74.834 1.00 63.21 0.000 OA +HETATM 1796 O HOH B 26 46.254 -47.668 62.024 1.00 44.04 0.000 OA +HETATM 1797 O HOH B 27 62.395 -46.538 77.908 1.00 57.79 0.000 OA +HETATM 1798 O HOH B 28 58.242 -52.601 81.359 1.00 44.50 0.000 OA +HETATM 1799 O HOH B 29 48.319 -29.262 74.516 1.00 70.00 0.000 OA +HETATM 1800 O HOH B 30 32.589 -43.520 81.990 1.00 47.54 0.000 OA +HETATM 1801 O HOH B 31 41.968 -60.135 71.574 1.00 42.94 0.000 OA +HETATM 1802 O HOH B 34 49.595 -57.834 70.912 1.00 49.16 0.000 OA +HETATM 1803 O HOH B 35 57.759 -41.845 71.020 1.00 68.92 0.000 OA +HETATM 1804 O HOH B 36 33.359 -57.122 66.564 1.00 58.15 0.000 OA +HETATM 1805 O HOH B 37 53.901 -56.650 76.030 1.00 45.99 0.000 OA +HETATM 1806 O HOH B 38 38.499 -61.290 76.615 1.00 50.51 0.000 OA +HETATM 1807 O HOH B 39 52.627 -48.749 73.046 1.00 44.96 0.000 OA +HETATM 1808 O HOH B 40 42.570 -38.895 73.960 1.00 45.71 0.000 OA +HETATM 1809 O HOH B 42 38.862 -48.609 63.419 1.00 55.99 0.000 OA +HETATM 1810 O HOH B 43 25.135 -48.985 78.883 1.00 55.95 0.000 OA +HETATM 1811 O HOH B 44 42.348 -60.644 74.468 1.00 43.84 0.000 OA +HETATM 1812 O HOH B 45 49.490 -52.902 58.772 1.00 45.41 0.000 OA +HETATM 1813 O HOH B 46 43.331 -28.561 74.987 1.00 57.45 0.000 OA +HETATM 1814 O HOH B 48 45.399 -30.109 73.639 1.00 54.79 0.000 OA +HETATM 1815 O HOH B 49 51.282 -62.254 82.379 1.00 58.27 0.000 OA +HETATM 1816 O HOH B 50 46.155 -45.134 63.807 1.00 52.26 0.000 OA +HETATM 1817 O HOH B 53 25.621 -56.209 75.126 1.00 34.56 0.000 OA +HETATM 1818 O HOH B 55 50.673 -45.755 66.810 1.00 46.23 0.000 OA +HETATM 1819 O HOH B 56 39.876 -44.335 68.347 1.00 47.12 0.000 OA +HETATM 1820 O HOH B 58 58.422 -43.280 83.292 1.00 55.22 0.000 OA +HETATM 1821 O HOH B 59 37.725 -58.881 75.551 1.00 43.80 0.000 OA +HETATM 1822 O HOH B 61 49.571 -33.584 66.429 1.00 63.45 0.000 OA +HETATM 1823 O HOH B 62 45.543 -61.240 78.558 1.00 60.08 0.000 OA +HETATM 1824 O HOH B 63 42.057 -61.167 67.220 1.00 49.89 0.000 OA +HETATM 1825 O HOH B 64 26.900 -53.777 75.264 1.00 59.32 0.000 OA +HETATM 1826 O HOH B 65 52.480 -36.511 68.114 1.00 61.37 0.000 OA +HETATM 1827 O HOH B 66 52.070 -43.340 66.550 1.00 53.91 0.000 OA +HETATM 1828 O HOH B 68 49.347 -49.691 58.639 1.00 46.03 0.000 OA +HETATM 1829 O HOH B 69 53.779 -38.372 71.476 1.00 60.91 0.000 OA +HETATM 1830 O HOH B 72 21.161 -53.062 69.370 1.00 65.49 0.000 OA +HETATM 1831 O HOH B 75 40.625 -60.432 69.396 1.00 63.58 0.000 OA +HETATM 1832 O HOH B 77 31.676 -62.787 65.937 1.00 62.47 0.000 OA +HETATM 1833 O HOH B 78 45.355 -62.908 70.984 1.00 64.61 0.000 OA +HETATM 1834 O HOH B 79 41.696 -46.349 66.079 1.00 46.70 0.000 OA +HETATM 1835 O HOH B 80 45.626 -30.347 82.991 1.00 58.11 0.000 OA +HETATM 1836 O HOH B 82 63.229 -37.899 78.202 1.00 73.13 0.000 OA +HETATM 1837 O HOH B 85 58.472 -54.957 82.520 1.00 52.46 0.000 OA +HETATM 1838 O HOH B 86 35.075 -44.041 67.712 1.00 55.02 0.000 OA +HETATM 1839 O HOH B 88 60.593 -50.287 70.133 1.00 61.48 0.000 OA +HETATM 1840 O HOH B 90 43.066 -62.492 72.251 1.00 60.82 0.000 OA +HETATM 1841 O HOH B 94 29.336 -63.774 65.343 1.00 53.37 0.000 OA +HETATM 1842 O HOH B 96 52.560 -36.230 87.407 1.00 27.02 0.000 OA +HETATM 1843 O HOH B 97 37.347 -39.034 84.538 1.00 47.64 0.000 OA +HETATM 1844 O HOH B 98 51.052 -46.390 95.681 1.00 34.30 0.000 OA +HETATM 1845 O HOH B 99 51.444 -56.685 95.087 1.00 48.13 0.000 OA +HETATM 1846 O HOH B 101 53.522 -54.748 94.643 1.00 40.18 0.000 OA +HETATM 1847 O HOH B 102 37.357 -35.847 84.702 1.00 45.46 0.000 OA +HETATM 1848 O HOH B 103 49.818 -38.003 96.161 1.00 40.19 0.000 OA +HETATM 1849 O HOH B 104 37.762 -46.775 97.616 1.00 42.46 0.000 OA +HETATM 1850 O HOH B 105 44.589 -59.801 94.935 1.00 45.07 0.000 OA +HETATM 1851 O HOH B 106 51.786 -44.256 97.590 1.00 56.92 0.000 OA +HETATM 1852 O HOH B 108 58.103 -48.250 85.909 1.00 46.91 0.000 OA +HETATM 1853 O HOH B 109 50.168 -65.613 89.558 1.00 54.05 0.000 OA +HETATM 1854 O HOH B 110 53.011 -31.193 75.653 1.00 83.72 0.000 OA +HETATM 1855 O HOH B 111 58.122 -50.649 69.979 1.00 54.92 0.000 OA +HETATM 1856 O HOH B 113 55.809 -62.424 88.915 1.00 45.10 0.000 OA +HETATM 1857 O HOH B 115 49.993 -45.975 101.667 1.00 48.49 0.000 OA +HETATM 1858 O HOH B 116 59.906 -49.658 86.782 1.00 57.13 0.000 OA +HETATM 1859 O HOH B 117 44.630 -41.067 100.320 1.00 45.26 0.000 OA +HETATM 1860 O HOH B 118 38.290 -42.208 101.309 1.00 53.60 0.000 OA +HETATM 1861 O HOH B 119 42.727 -64.102 94.004 1.00 60.03 0.000 OA +HETATM 1862 O HOH B 121 44.678 -35.438 96.917 1.00 47.12 0.000 OA +HETATM 1863 O HOH B 123 49.978 -63.544 94.280 1.00 72.07 0.000 OA +HETATM 1864 O HOH B 124 31.943 -41.664 89.309 1.00 51.98 0.000 OA +HETATM 1865 O HOH B 125 22.705 -49.692 77.515 1.00 53.68 0.000 OA +HETATM 1866 O HOH B 126 52.912 -65.735 88.657 1.00 55.29 0.000 OA +HETATM 1867 O HOH B 127 53.536 -50.128 95.575 1.00 45.46 0.000 OA +HETATM 1868 O HOH B 128 40.021 -59.452 74.410 1.00 58.92 0.000 OA +HETATM 1869 O HOH B 129 37.986 -52.997 62.046 1.00 59.57 0.000 OA +HETATM 1870 O HOH B 131 48.522 -45.674 64.695 1.00 53.38 0.000 OA +HETATM 1871 O HOH B 132 46.835 -60.203 74.718 1.00 52.23 0.000 OA +HETATM 1872 O HOH B 133 32.312 -45.096 79.759 1.00 58.92 0.000 OA +HETATM 1873 O HOH B 134 50.027 -32.383 87.452 1.00 48.92 0.000 OA +HETATM 1874 O HOH B 137 60.217 -54.166 96.294 1.00 57.25 0.000 OA +HETATM 1875 O HOH B 138 22.937 -54.677 70.220 1.00 53.91 0.000 OA +HETATM 1876 O HOH B 139 36.469 -38.584 101.082 1.00 60.42 0.000 OA +HETATM 1877 O HOH B 140 32.612 -51.234 64.717 1.00 53.95 0.000 OA +HETATM 1878 O HOH B 141 31.641 -47.717 67.925 1.00 59.37 0.000 OA +HETATM 1879 O HOH B 145 59.987 -51.995 79.283 1.00 64.42 0.000 OA +HETATM 1880 O HOH B 146 43.124 -67.575 88.921 1.00 60.92 0.000 OA +HETATM 1881 O HOH B 148 51.970 -46.102 99.639 1.00 53.99 0.000 OA +HETATM 1882 O HOH B 152 36.679 -51.241 100.506 1.00 57.57 0.000 OA +HETATM 1883 O HOH B 153 52.191 -61.314 94.961 1.00 58.41 0.000 OA +HETATM 1884 O HOH B 154 43.934 -26.726 90.863 1.00 59.30 0.000 OA +HETATM 1885 O HOH B 155 53.659 -36.279 85.569 1.00 52.56 0.000 OA +HETATM 1886 O HOH B 158 42.200 -33.494 96.714 1.00 56.16 0.000 OA +HETATM 1887 O HOH B 159 55.504 -39.201 82.113 1.00 59.28 0.000 OA +HETATM 1888 O HOH B 160 30.376 -55.240 82.444 1.00 63.54 0.000 OA +HETATM 1889 O HOH B 161 51.795 -59.031 96.828 1.00 67.98 0.000 OA +HETATM 1890 O HOH B 162 22.526 -46.703 74.926 1.00 57.40 0.000 OA +HETATM 1891 O HOH B 164 50.733 -57.148 73.024 1.00 56.47 0.000 OA +HETATM 1892 O HOH B 165 48.104 -47.994 59.942 1.00 45.95 0.000 OA +HETATM 1893 O HOH B 166 54.973 -56.153 97.297 1.00 64.13 0.000 OA +HETATM 1894 O HOH B 167 39.253 -43.161 103.576 1.00 54.76 0.000 OA +HETATM 1895 O HOH B 170 51.981 -48.990 95.987 1.00 43.41 0.000 OA +HETATM 1896 O HOH B 171 51.448 -48.354 56.783 1.00 56.00 0.000 OA +HETATM 1897 O HOH B 172 60.277 -51.573 96.315 1.00 57.45 0.000 OA +HETATM 1898 O HOH B 174 51.577 -54.024 69.020 1.00 60.28 0.000 OA +HETATM 1899 O HOH B 175 35.389 -59.160 66.962 1.00 73.86 0.000 OA +HETATM 1900 O HOH B 176 54.325 -40.404 94.788 1.00 71.31 0.000 OA +HETATM 1901 O HOH B 178 30.495 -40.155 85.802 1.00 63.37 0.000 OA +HETATM 1902 O HOH B 179 50.958 -37.034 91.471 1.00 53.17 0.000 OA +HETATM 1903 O HOH B 180 53.453 -52.474 96.288 1.00 57.62 0.000 OA +HETATM 1904 O HOH B 182 54.933 -49.346 66.605 1.00 65.59 0.000 OA +HETATM 1905 O HOH B 184 52.755 -38.706 96.230 1.00 60.20 0.000 OA +HETATM 1906 O HOH B 188 48.197 -39.939 97.526 1.00 38.94 0.000 OA +HETATM 1907 O HOH B 190 47.525 -59.982 77.805 1.00 58.12 0.000 OA +HETATM 1908 O HOH B 191 51.832 -50.237 67.773 1.00 58.72 0.000 OA +HETATM 1909 O HOH B 192 49.087 -42.082 98.262 1.00 50.34 0.000 OA +HETATM 1910 O HOH B 193 60.481 -55.025 91.931 1.00 49.74 0.000 OA +HETATM 1911 O HOH B 194 26.866 -55.431 67.876 1.00 55.14 0.000 OA +HETATM 1912 O HOH B 196 42.244 -39.591 71.487 1.00 60.09 0.000 OA +HETATM 1913 O HOH B 199 61.339 -56.770 90.212 1.00 59.65 0.000 OA +TER 1914 HOH B 199 +HETATM 1914 C ACT D 1 39.632 -32.467 85.009 1.00 92.90 0.168 C +HETATM 1915 O ACT D 1 39.508 -32.058 86.187 1.00 93.19 -0.648 OA +HETATM 1916 CH3 ACT D 1 38.386 -32.806 84.223 1.00 84.58 0.129 C +HETATM 1917 OXT ACT D 1 40.773 -32.594 84.493 1.00 90.66 -0.648 OA +HETATM 1918 C ACT D 2 58.453 -56.204 76.997 1.00 88.70 0.168 C +HETATM 1919 O ACT D 2 57.709 -56.233 75.983 1.00 85.04 -0.648 OA +HETATM 1920 CH3 ACT D 2 58.693 -57.480 77.774 1.00 83.03 0.129 C +HETATM 1921 OXT ACT D 2 58.996 -55.131 77.372 1.00 85.86 -0.648 OA +TER 1922 ACT D 2 +HETATM 1922 O DMS C 1 60.177 -42.366 76.499 1.00 68.99 -0.259 OA +HETATM 1923 C1 DMS C 1 60.547 -42.644 73.915 1.00 91.27 0.126 C +HETATM 1924 C2 DMS C 1 58.286 -41.770 74.686 1.00 93.07 0.126 C +HETATM 1925 S DMS C 1 59.919 -41.707 75.193 1.00 96.08 0.006 S +HETATM 1926 O DMS C 2 62.131 -50.369 84.252 1.00100.77 -0.259 OA +HETATM 1927 C1 DMS C 2 63.293 -52.714 84.253 1.00108.09 0.126 C +HETATM 1928 C2 DMS C 2 60.654 -52.426 84.716 1.00115.63 0.126 C +HETATM 1929 S DMS C 2 61.947 -51.761 83.804 1.00116.45 0.006 S +TER 1930 DMS C 2