Mercurial > repos > chemteam > md_converter
changeset 8:730ef07b90ae draft
"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/tools/mdslicer commit 4ea801b442afefb53273fb8854024358ea1dbdae"
| author | chemteam |
|---|---|
| date | Thu, 24 Jun 2021 21:09:24 +0000 |
| parents | ccfbd956a2d3 |
| children | ba83f0923369 |
| files | md_converter.xml md_slicer.xml test-data/str.gro test-data/str.pdb test-data/str2.pdb test-data/traj.dcd test-data/traj.trr test-data/traj.xtc test-data/traj_slice.dcd test-data/traj_slice.xtc |
| diffstat | 10 files changed, 68 insertions(+), 3025 deletions(-) [+] |
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--- a/md_converter.xml Thu Mar 11 19:57:47 2021 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,89 +0,0 @@ -<tool id="md_converter" name="MDTraj file converter" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> - <description>- interconvert between MD trajectory file formats.</description> - <macros> - <token name="@TOOL_VERSION@">1.9.5</token> - <token name="@GALAXY_VERSION@">0</token> - </macros> - <requirements> - <requirement type="package" version="@TOOL_VERSION@">mdtraj</requirement> - </requirements> - - <command detect_errors="exit_code"><![CDATA[ - - ln -s '$input_file' ./input.$input_file.ext && - mdconvert ./input.$input_file.ext -o ./output.${output_format} && - cp ./output.${output_format} $output - - ]]></command> - <inputs> - <param argument="input_file" type="data" format='xtc,trr,dcd,netcdf' label="Input file for conversion"/> - <param argument="output_format" type="select" label="Output format"> - <option value="trr">TRR file</option> - <option value="xtc">XTC file</option> - <option value="dcd">DCD file</option> - <option value="netcdf">NETCDF file</option> - </param> - </inputs> - - <outputs> - <data name="output"> - <change_format> - <when input="output_format" value="trr" format="trr"/> - <when input="output_format" value="xtc" format="xtc"/> - <when input="output_format" value="dcd" format="dcd"/> - <when input="output_format" value="netcdf" format="netcdf"/> - </change_format> - </data> - </outputs> - - <tests> - <test> - <param name="conversion" value="traj" /> - <param name="output_format" value="dcd" /> - <param name="input_file" value="traj.xtc" ftype="xtc"/> - <output name="output" file="traj.dcd" compare="sim_size"/> - </test> - <test> - <param name="conversion" value="traj" /> - <param name="output_format" value="trr" /> - <param name="input_file" value="traj.dcd" ftype="dcd"/> - <output name="output" file="traj.trr"/> - </test> - <test> - <param name="conversion" value="traj" /> - <param name="output_format" value="netcdf" /> - <param name="input_file" value="traj.trr" ftype="trr"/> - <output name="output"> - <assert_contents> - <has_size value="461416" delta="6000"/> - </assert_contents> - </output> - </test> - </tests> - <help><![CDATA[ -**What it does** - -This tool interconverts between MD trajectory file formats: xtc, trr, dcd and netcdf. - -_____ - - -.. class:: infomark - -**Input** - - - Trajectory file (trr, xtc, dcd, netcdf) - -_____ - - -.. class:: infomark - -**Output** - - - Trajectory file (trr, xtc, dcd, netcdf) - ]]></help> - <citations> - <citation type="doi">10.1016/j.bpj.2015.08.015</citation> - </citations> -</tool>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/md_slicer.xml Thu Jun 24 21:09:24 2021 +0000 @@ -0,0 +1,68 @@ +<tool id="md_slicer" name="Slice MD trajectories" version="@TOOL_VERSION@+galaxy@GALAXY_VERSION@"> + <description>using the MDTraj package</description> + <macros> + <token name="@TOOL_VERSION@">1.9.6</token> + <token name="@GALAXY_VERSION@">0</token> + </macros> + <requirements> + <requirement type="package" version="@TOOL_VERSION@">mdtraj</requirement> + </requirements> + <command detect_errors="exit_code"><![CDATA[ + ln -s '$traj' traj.${traj.ext} && + mdconvert traj.${traj.ext} -o output.${traj.ext} -i $start:$end:$stride && + mv output.${traj.ext} '$output' + ]]></command> + <inputs> + <param argument="traj" type="data" format='xtc,dcd' label="Input trajectory file for slicing"/> + <param argument="start" type="integer" value="0" label="Start frame for slicing"/> + <param argument="end" type="integer" value="10000" label="End frame for slicing"/> + <param argument="stride" type="integer" value="1" label="Stride" help="i.e. load every nth frame from the input file"/> + </inputs> + <outputs> + <data name="output" format_source="traj"/> + </outputs> + <tests> + <test> + <param name="traj" value="traj.xtc" /> + <param name="start" value="0" /> + <param name="end" value="8" /> + <param name="stride" value="2" /> + <output name="output" file="traj_slice.xtc" /> + </test> + <test> + <param name="traj" value="traj.dcd" /> + <param name="start" value="1" /> + <param name="end" value="6" /> + <param name="stride" value="1" /> + <output name="output" file="traj_slice.dcd" compare="sim_size"/> + </test> + </tests> + <help><![CDATA[ +**What it does** + +This tool extracts a segment from a molecular dynamcics trajectory (i.e. performs a slice). + +_____ + + +.. class:: infomark + +**Input** + + - Trajectory file (xtc, dcd) + +In addition, a start frame and end frame have to be specified for the output trajectory, +as well as a value for the 'stride' (to save only every nth frame in the output file). +_____ + + +.. class:: infomark + +**Output** + + - Trajectory file (xtc, dcd) extracted from the input file. + ]]></help> + <citations> + <citation type="doi">10.1016/j.bpj.2015.08.015</citation> + </citations> +</tool>
--- a/test-data/str.gro Thu Mar 11 19:57:47 2021 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,734 +0,0 @@ -VILLIN - 731 - 42LEU N 1 -0.740 0.981 0.791 - 42LEU CA 2 -0.643 0.930 0.699 - 42LEU C 3 -0.500 0.953 0.746 - 42LEU O 4 -0.481 1.044 0.827 - 42LEU CB 5 -0.659 1.007 0.564 - 42LEU CG 6 -0.788 0.986 0.487 - 42LEU CD1 7 -0.795 1.079 0.365 - 42LEU CD2 8 -0.797 0.842 0.442 - 42LEU H1 9 -0.822 0.966 0.760 - 42LEU H2 10 -0.727 1.069 0.802 - 42LEU H3 11 -0.730 0.940 0.870 - 42LEU HA 12 -0.658 0.834 0.685 - 42LEU HB2 13 -0.650 1.101 0.582 - 42LEU HB3 14 -0.586 0.981 0.506 - 42LEU HG 15 -0.864 1.006 0.546 - 42LEU HD11 16 -0.790 1.170 0.394 - 42LEU HD12 17 -0.878 1.065 0.319 - 42LEU HD13 18 -0.722 1.060 0.306 - 42LEU HD21 19 -0.879 0.828 0.394 - 42LEU HD22 20 -0.795 0.784 0.519 - 42LEU HD23 21 -0.723 0.822 0.385 - 43SER N 22 -0.403 0.881 0.699 - 43SER CA 23 -0.263 0.912 0.722 - 43SER C 24 -0.233 1.045 0.654 - 43SER O 25 -0.305 1.093 0.565 - 43SER CB 26 -0.173 0.802 0.664 - 43SER OG 27 -0.181 0.807 0.525 - 43SER H 28 -0.423 0.812 0.652 - 43SER HA 29 -0.247 0.920 0.818 - 43SER HB2 30 -0.081 0.816 0.693 - 43SER HB3 31 -0.202 0.715 0.696 - 43SER HG 32 -0.133 0.749 0.493 - 44ASP N 33 -0.121 1.103 0.695 - 44ASP CA 34 -0.081 1.231 0.640 - 44ASP C 35 -0.048 1.212 0.492 - 44ASP O 36 -0.073 1.299 0.410 - 44ASP CB 37 0.029 1.300 0.719 - 44ASP CG 38 -0.016 1.358 0.853 - 44ASP OD1 39 -0.138 1.354 0.874 - 44ASP OD2 40 0.074 1.401 0.928 - 44ASP H 41 -0.072 1.064 0.754 - 44ASP HA 42 -0.160 1.290 0.644 - 44ASP HB2 43 0.100 1.236 0.736 - 44ASP HB3 44 0.066 1.372 0.665 - 45GLU N 45 0.010 1.094 0.461 - 45GLU CA 46 0.038 1.065 0.322 - 45GLU C 47 -0.089 1.054 0.238 - 45GLU O 48 -0.097 1.106 0.126 - 45GLU CB 49 0.125 0.938 0.310 - 45GLU CB 50 0.118 0.932 0.316 - 45GLU CG 51 0.273 0.969 0.327 - 45GLU CG 52 0.248 0.934 0.389 - 45GLU CD 53 0.328 1.060 0.220 - 45GLU CD 54 0.260 0.919 0.537 - 45GLU OE1 55 0.336 1.020 0.101 - 45GLU OE1 56 0.381 0.911 0.577 - 45GLU OE2 57 0.367 1.175 0.251 - 45GLU OE2 58 0.163 0.915 0.615 - 45GLU H 59 0.030 1.038 0.522 - 45GLU HA 60 0.090 1.140 0.286 - 45GLU HB2 61 0.098 0.874 0.377 - 45GLU HB2 62 0.063 0.861 0.354 - 45GLU HB3 63 0.111 0.897 0.223 - 45GLU HB3 64 0.134 0.909 0.223 - 45GLU HG2 65 0.287 1.010 0.414 - 45GLU HG2 66 0.302 0.863 0.349 - 45GLU HG3 67 0.323 0.886 0.326 - 45GLU HG3 68 0.291 1.018 0.366 - 46ASP N 69 -0.190 0.980 0.287 - 46ASP CA 70 -0.314 0.971 0.217 - 46ASP C 71 -0.381 1.107 0.204 - 46ASP O 72 -0.443 1.134 0.101 - 46ASP CB 73 -0.409 0.871 0.278 - 46ASP CG 74 -0.376 0.725 0.265 - 46ASP OD1 75 -0.276 0.696 0.195 - 46ASP OD2 76 -0.446 0.636 0.321 - 46ASP H 77 -0.180 0.938 0.362 - 46ASP HA 78 -0.294 0.940 0.126 - 46ASP HB2 79 -0.416 0.891 0.373 - 46ASP HB3 80 -0.497 0.885 0.240 - 47PHE N 81 -0.378 1.187 0.307 - 47PHE CA 82 -0.440 1.319 0.299 - 47PHE C 83 -0.382 1.400 0.186 - 47PHE O 84 -0.452 1.463 0.108 - 47PHE CB 85 -0.419 1.391 0.436 - 47PHE CG 86 -0.489 1.527 0.443 - 47PHE CD1 87 -0.438 1.638 0.384 - 47PHE CD2 88 -0.610 1.535 0.509 - 47PHE CE1 89 -0.501 1.758 0.386 - 47PHE CE2 90 -0.676 1.654 0.512 - 47PHE CZ 91 -0.624 1.765 0.450 - 47PHE H 92 -0.339 1.163 0.380 - 47PHE HA 93 -0.537 1.308 0.283 - 47PHE HB2 94 -0.453 1.334 0.506 - 47PHE HB3 95 -0.324 1.403 0.451 - 47PHE HD1 96 -0.356 1.631 0.342 - 47PHE HD2 97 -0.646 1.461 0.551 - 47PHE HE1 98 -0.463 1.833 0.345 - 47PHE HE2 99 -0.757 1.660 0.557 - 47PHE HZ 100 -0.672 1.845 0.450 - 48LYS N 101 -0.244 1.402 0.181 - 48LYS CA 102 -0.181 1.477 0.075 - 48LYS C 103 -0.219 1.423 -0.064 - 48LYS O 104 -0.234 1.501 -0.156 - 48LYS CB 105 -0.029 1.474 0.091 - 48LYS CG 106 0.050 1.549 -0.016 - 48LYS CD 107 0.200 1.546 0.001 - 48LYS CE 108 0.264 1.555 -0.137 - 48LYS NZ 109 0.412 1.543 -0.132 - 48LYS H 110 -0.197 1.360 0.239 - 48LYS HA 111 -0.211 1.570 0.082 - 48LYS HB2 112 -0.007 1.512 0.177 - 48LYS HB3 113 -0.000 1.382 0.091 - 48LYS HG2 114 0.029 1.510 -0.103 - 48LYS HG3 115 0.021 1.641 -0.018 - 48LYS HD2 116 0.229 1.621 0.056 - 48LYS HD3 117 0.227 1.464 0.045 - 48LYS HE2 118 0.229 1.484 -0.193 - 48LYS HE3 119 0.240 1.639 -0.178 - 48LYS HZ1 120 0.445 1.545 -0.215 - 48LYS HZ2 121 0.435 1.467 -0.093 - 48LYS HZ3 122 0.446 1.612 -0.086 - 49ALA N 123 -0.230 1.293 -0.078 - 49ALA CA 124 -0.271 1.234 -0.205 - 49ALA C 125 -0.412 1.279 -0.242 - 49ALA O 126 -0.440 1.317 -0.357 - 49ALA CB 127 -0.264 1.083 -0.197 - 49ALA H 128 -0.213 1.242 -0.012 - 49ALA HA 129 -0.209 1.265 -0.275 - 49ALA HB1 130 -0.175 1.056 -0.174 - 49ALA HB2 131 -0.289 1.046 -0.281 - 49ALA HB3 132 -0.325 1.052 -0.129 - 50VAL N 133 -0.504 1.270 -0.146 - 50VAL CA 134 -0.646 1.303 -0.175 - 50VAL C 135 -0.665 1.452 -0.204 - 50VAL O 136 -0.731 1.491 -0.303 - 50VAL CB 137 -0.737 1.256 -0.062 - 50VAL CG1 138 -0.879 1.309 -0.080 - 50VAL CG2 139 -0.741 1.101 -0.055 - 50VAL H 140 -0.481 1.245 -0.066 - 50VAL HA 141 -0.672 1.254 -0.256 - 50VAL HB 142 -0.702 1.289 0.023 - 50VAL HG11 143 -0.934 1.279 -0.007 - 50VAL HG12 144 -0.915 1.278 -0.163 - 50VAL HG13 145 -0.877 1.405 -0.080 - 50VAL HG21 146 -0.651 1.068 -0.044 - 50VAL HG22 147 -0.778 1.066 -0.137 - 50VAL HG23 148 -0.795 1.074 0.019 - 51PHE N 149 -0.605 1.538 -0.122 - 51PHE CA 150 -0.635 1.681 -0.132 - 51PHE C 151 -0.528 1.763 -0.205 - 51PHE O 152 -0.552 1.883 -0.226 - 51PHE CB 153 -0.654 1.740 0.014 - 51PHE CG 154 -0.780 1.678 0.076 - 51PHE CD1 155 -0.903 1.718 0.030 - 51PHE CD2 156 -0.775 1.583 0.174 - 51PHE CE1 157 -1.020 1.664 0.079 - 51PHE CE2 158 -0.892 1.525 0.228 - 51PHE CZ 159 -1.015 1.567 0.181 - 51PHE H 160 -0.549 1.510 -0.064 - 51PHE HA 161 -0.719 1.691 -0.180 - 51PHE HB2 162 -0.576 1.719 0.068 - 51PHE HB3 163 -0.663 1.836 0.009 - 51PHE HD1 164 -0.908 1.784 -0.036 - 51PHE HD2 165 -0.693 1.556 0.207 - 51PHE HE1 166 -1.102 1.692 0.045 - 51PHE HE2 167 -0.886 1.459 0.293 - 51PHE HZ 168 -1.094 1.533 0.216 - 52GLY N 169 -0.416 1.702 -0.240 - 52GLY CA 170 -0.315 1.773 -0.316 - 52GLY C 171 -0.234 1.875 -0.244 - 52GLY O 172 -0.171 1.962 -0.307 - 52GLY H 173 -0.403 1.620 -0.218 - 52GLY HA2 174 -0.255 1.708 -0.354 - 52GLY HA3 175 -0.359 1.818 -0.390 - 53MET N 176 -0.232 1.867 -0.110 - 53MET CA 177 -0.154 1.956 -0.026 - 53MET C 178 -0.148 1.893 0.112 - 53MET O 179 -0.228 1.801 0.141 - 53MET CB 180 -0.211 2.097 -0.023 - 53MET CG 181 -0.342 2.107 0.054 - 53MET SD 182 -0.417 2.271 0.046 - 53MET CE 183 -0.481 2.271 -0.119 - 53MET H 184 -0.280 1.806 -0.072 - 53MET HA 185 -0.063 1.960 -0.062 - 53MET HB2 186 -0.146 2.157 0.017 - 53MET HB3 187 -0.226 2.127 -0.114 - 53MET HG2 188 -0.404 2.042 0.018 - 53MET HG3 189 -0.325 2.084 0.147 - 53MET HE1 190 -0.524 2.354 -0.137 - 53MET HE2 191 -0.544 2.199 -0.129 - 53MET HE3 192 -0.409 2.258 -0.181 - 54THR N 193 -0.058 1.940 0.195 - 54THR CA 194 -0.052 1.889 0.330 - 54THR C 195 -0.171 1.935 0.417 - 54THR O 196 -0.238 2.035 0.386 - 54THR CB 197 0.079 1.927 0.401 - 54THR OG1 198 0.081 2.071 0.404 - 54THR CG2 199 0.207 1.880 0.329 - 54THR H 200 -0.004 2.001 0.169 - 54THR HA 201 -0.055 1.791 0.325 - 54THR HB 202 0.079 1.893 0.492 - 54THR HG1 203 0.149 2.096 0.442 - 54THR HG21 204 0.284 1.907 0.379 - 54THR HG22 205 0.210 1.919 0.241 - 54THR HG23 206 0.205 1.784 0.321 - 55ARG N 207 -0.189 1.868 0.528 - 55ARG CA 208 -0.284 1.916 0.629 - 55ARG C 209 -0.256 2.059 0.673 - 55ARG O 210 -0.349 2.136 0.690 - 55ARG CB 211 -0.278 1.831 0.753 - 55ARG CG 212 -0.322 1.690 0.741 - 55ARG CD 213 -0.340 1.638 0.887 - 55ARG NE 214 -0.361 1.495 0.860 - 55ARG CZ 215 -0.484 1.447 0.847 - 55ARG NH1 216 -0.593 1.522 0.861 - 55ARG NH2 217 -0.493 1.319 0.819 - 55ARG H 218 -0.146 1.796 0.541 - 55ARG HA 219 -0.374 1.911 0.592 - 55ARG HB2 220 -0.187 1.831 0.786 - 55ARG HB3 221 -0.333 1.873 0.822 - 55ARG HG2 222 -0.406 1.684 0.693 - 55ARG HG3 223 -0.255 1.637 0.695 - 55ARG HD2 224 -0.261 1.653 0.941 - 55ARG HD3 225 -0.418 1.678 0.930 - 55ARG HE 226 -0.293 1.443 0.852 - 55ARG HH11 227 -0.671 1.488 0.851 - 55ARG HH12 228 -0.586 1.606 0.879 - 55ARG HH21 229 -0.570 1.282 0.809 - 55ARG HH22 230 -0.421 1.272 0.811 - 56SER N 231 -0.128 2.089 0.692 - 56SER CA 232 -0.095 2.223 0.734 - 56SER C 233 -0.142 2.325 0.631 - 56SER O 234 -0.189 2.432 0.667 - 56SER CB 235 0.057 2.231 0.753 - 56SER CB 236 0.056 2.237 0.758 - 56SER OG 237 0.081 2.360 0.805 - 56SER OG 238 0.133 2.244 0.640 - 56SER H 239 -0.067 2.030 0.680 - 56SER HA 240 -0.139 2.241 0.820 - 56SER HB2 241 0.088 2.163 0.815 - 56SER HB2 242 0.072 2.317 0.811 - 56SER HB3 243 0.103 2.219 0.669 - 56SER HB3 244 0.086 2.161 0.810 - 56SER HG 245 0.057 2.416 0.750 - 56SER HG 246 0.121 2.177 0.596 - 57ALA N 247 -0.118 2.297 0.503 - 57ALA CA 248 -0.161 2.389 0.399 - 57ALA C 249 -0.310 2.406 0.398 - 57ALA O 250 -0.367 2.516 0.385 - 57ALA CB 251 -0.108 2.334 0.265 - 57ALA H 252 -0.078 2.224 0.482 - 57ALA HA 253 -0.119 2.476 0.415 - 57ALA HB1 254 -0.013 2.324 0.269 - 57ALA HB2 255 -0.131 2.394 0.194 - 57ALA HB3 256 -0.148 2.248 0.248 - 58PHE N 257 -0.378 2.289 0.403 - 58PHE CA 258 -0.525 2.289 0.395 - 58PHE C 259 -0.589 2.370 0.506 - 58PHE O 260 -0.692 2.436 0.488 - 58PHE CB 261 -0.567 2.141 0.394 - 58PHE CG 262 -0.711 2.110 0.361 - 58PHE CD1 263 -0.811 2.097 0.454 - 58PHE CD2 264 -0.746 2.091 0.229 - 58PHE CE1 265 -0.938 2.058 0.419 - 58PHE CE2 266 -0.870 2.054 0.188 - 58PHE CZ 267 -0.968 2.038 0.286 - 58PHE H 268 -0.335 2.215 0.411 - 58PHE HA 269 -0.551 2.329 0.309 - 58PHE HB2 270 -0.510 2.094 0.330 - 58PHE HB3 271 -0.548 2.104 0.482 - 58PHE HD1 272 -0.792 2.114 0.544 - 58PHE HD2 273 -0.681 2.103 0.164 - 58PHE HE1 274 -1.003 2.046 0.484 - 58PHE HE2 275 -0.889 2.039 0.098 - 58PHE HZ 276 -1.054 2.014 0.262 - 59ALA N 277 -0.524 2.366 0.624 - 59ALA CA 278 -0.574 2.433 0.739 - 59ALA C 279 -0.572 2.586 0.725 - 59ALA O 280 -0.636 2.658 0.803 - 59ALA CB 281 -0.497 2.387 0.863 - 59ALA H 282 -0.451 2.321 0.630 - 59ALA HA 283 -0.668 2.406 0.751 - 59ALA HB1 284 -0.501 2.291 0.869 - 59ALA HB2 285 -0.537 2.426 0.942 - 59ALA HB3 286 -0.406 2.416 0.856 - 60ASN N 287 -0.499 2.638 0.626 - 60ASN CA 288 -0.499 2.781 0.596 - 60ASN C 289 -0.616 2.826 0.507 - 60ASN O 290 -0.637 2.947 0.496 - 60ASN CB 291 -0.367 2.824 0.530 - 60ASN CG 292 -0.245 2.817 0.621 - 60ASN OD1 293 -0.259 2.808 0.743 - 60ASN ND2 294 -0.123 2.831 0.567 - 60ASN H 295 -0.450 2.585 0.578 - 60ASN HA 296 -0.507 2.828 0.681 - 60ASN HB2 297 -0.350 2.768 0.453 - 60ASN HB3 298 -0.376 2.915 0.499 - 60ASN HD21 299 -0.054 2.833 0.618 - 60ASN HD22 300 -0.114 2.838 0.482 - 61LEU N 301 -0.689 2.734 0.449 - 61LEU CA 302 -0.801 2.771 0.366 - 61LEU C 303 -0.916 2.816 0.453 - 61LEU O 304 -0.926 2.780 0.572 - 61LEU CB 305 -0.841 2.653 0.278 - 61LEU CG 306 -0.736 2.599 0.185 - 61LEU CD1 307 -0.785 2.472 0.120 - 61LEU CD2 308 -0.700 2.701 0.079 - 61LEU H 309 -0.670 2.651 0.461 - 61LEU HA 310 -0.774 2.845 0.309 - 61LEU HB2 311 -0.870 2.581 0.336 - 61LEU HB3 312 -0.918 2.680 0.225 - 61LEU HG 313 -0.655 2.578 0.237 - 61LEU HD11 314 -0.718 2.438 0.061 - 61LEU HD12 315 -0.865 2.490 0.071 - 61LEU HD13 316 -0.804 2.407 0.188 - 61LEU HD21 317 -0.632 2.664 0.021 - 61LEU HD22 318 -0.666 2.780 0.121 - 61LEU HD23 319 -0.778 2.722 0.027 - 62PRO N 320 -1.012 2.892 0.399 - 62PRO CA 321 -1.134 2.928 0.478 - 62PRO C 322 -1.200 2.805 0.533 - 62PRO O 323 -1.201 2.697 0.469 - 62PRO CB 324 -1.223 3.000 0.375 - 62PRO CG 325 -1.127 3.054 0.273 - 62PRO CD 326 -1.018 2.949 0.263 - 62PRO HA 327 -1.110 2.990 0.550 - 62PRO HB2 328 -1.286 2.938 0.334 - 62PRO HB3 329 -1.273 3.072 0.417 - 62PRO HG2 330 -1.171 3.067 0.187 - 62PRO HG3 331 -1.090 3.139 0.302 - 62PRO HD2 332 -1.041 2.882 0.198 - 62PRO HD3 333 -0.933 2.989 0.238 - 63LEU N 334 -1.259 2.816 0.649 - 63LEU CA 335 -1.321 2.699 0.710 - 63LEU C 336 -1.430 2.640 0.623 - 63LEU O 337 -1.443 2.518 0.614 - 63LEU CB 338 -1.375 2.730 0.849 - 63LEU CG 339 -1.272 2.785 0.947 - 63LEU CD1 340 -1.327 2.793 1.089 - 63LEU CD2 341 -1.143 2.703 0.948 - 63LEU H 342 -1.262 2.891 0.689 - 63LEU HA 343 -1.251 2.631 0.720 - 63LEU HB2 344 -1.447 2.794 0.841 - 63LEU HB3 345 -1.413 2.648 0.886 - 63LEU HG 346 -1.250 2.876 0.919 - 63LEU HD11 347 -1.260 2.828 1.148 - 63LEU HD12 348 -1.353 2.705 1.118 - 63LEU HD13 349 -1.404 2.850 1.090 - 63LEU HD21 350 -1.107 2.699 0.859 - 63LEU HD22 351 -1.161 2.615 0.980 - 63LEU HD23 352 -1.079 2.746 1.006 - 64TRP N 353 -1.514 2.721 0.563 - 64TRP CA 354 -1.621 2.669 0.479 - 64TRP C 355 -1.563 2.594 0.361 - 64TRP O 356 -1.622 2.498 0.310 - 64TRP CB 357 -1.720 2.774 0.430 - 64TRP CB 358 -1.707 2.788 0.430 - 64TRP CG 359 -1.650 2.872 0.343 - 64TRP CG 360 -1.803 2.819 0.543 - 64TRP CD1 361 -1.596 2.993 0.377 - 64TRP CD1 362 -1.780 2.905 0.646 - 64TRP CD2 363 -1.626 2.855 0.203 - 64TRP CD2 364 -1.933 2.764 0.565 - 64TRP NE1 365 -1.539 3.057 0.272 - 64TRP NE1 366 -1.887 2.908 0.730 - 64TRP CE2 367 -1.557 2.971 0.162 - 64TRP CE2 368 -1.983 2.822 0.682 - 64TRP CE3 369 -1.658 2.752 0.113 - 64TRP CE3 370 -2.011 2.672 0.495 - 64TRP CZ2 371 -1.518 2.985 0.027 - 64TRP CZ2 372 -2.109 2.790 0.732 - 64TRP CZ3 373 -1.618 2.768 -0.019 - 64TRP CZ3 374 -2.136 2.639 0.544 - 64TRP CH2 375 -1.549 2.884 -0.059 - 64TRP CH2 376 -2.184 2.698 0.661 - 64TRP H 377 -1.506 2.806 0.574 - 64TRP HA 378 -1.671 2.604 0.533 - 64TRP HB2 379 -1.791 2.731 0.380 - 64TRP HB2 380 -1.651 2.865 0.411 - 64TRP HB3 381 -1.760 2.820 0.506 - 64TRP HB3 382 -1.755 2.764 0.350 - 64TRP HD1 383 -1.599 3.028 0.463 - 64TRP HD1 384 -1.703 2.955 0.657 - 64TRP HE1 385 -1.501 3.134 0.273 - 64TRP HE1 386 -1.894 2.956 0.801 - 64TRP HE3 387 -1.701 2.681 0.134 - 64TRP HE3 388 -1.979 2.632 0.417 - 64TRP HZ2 389 -1.470 3.069 0.005 - 64TRP HZ2 390 -2.138 2.831 0.811 - 64TRP HZ3 391 -1.632 2.715 -0.089 - 64TRP HZ3 392 -2.192 2.580 0.504 - 64TRP HH2 393 -1.519 2.907 -0.149 - 64TRP HH2 394 -2.267 2.680 0.698 - 65LYS N 395 -1.449 2.639 0.313 - 65LYS CA 396 -1.384 2.575 0.197 - 65LYS C 397 -1.324 2.441 0.234 - 65LYS O 398 -1.332 2.345 0.160 - 65LYS CB 399 -1.280 2.665 0.135 - 65LYS CG 400 -1.232 2.614 0.001 - 65LYS CD 401 -1.181 2.721 -0.090 - 65LYS CE 402 -1.176 2.674 -0.234 - 65LYS NZ 403 -1.121 2.782 -0.317 - 65LYS H 404 -1.410 2.706 0.351 - 65LYS HA 405 -1.453 2.558 0.129 - 65LYS HB2 406 -1.318 2.754 0.123 - 65LYS HB3 407 -1.205 2.672 0.195 - 65LYS HG2 408 -1.161 2.549 0.016 - 65LYS HG3 409 -1.305 2.568 -0.043 - 65LYS HD2 410 -1.238 2.799 -0.083 - 65LYS HD3 411 -1.092 2.747 -0.062 - 65LYS HE2 412 -1.119 2.596 -0.241 - 65LYS HE3 413 -1.265 2.651 -0.265 - 65LYS HZ1 414 -1.118 2.756 -0.402 - 65LYS HZ2 415 -1.039 2.803 -0.290 - 65LYS HZ3 416 -1.174 2.854 -0.310 - 66GLN N 417 -1.262 2.434 0.354 - 66GLN CA 418 -1.215 2.304 0.403 - 66GLN C 419 -1.331 2.206 0.411 - 66GLN O 420 -1.319 2.091 0.367 - 66GLN CB 421 -1.154 2.319 0.540 - 66GLN CG 422 -1.027 2.404 0.545 - 66GLN CD 423 -0.972 2.414 0.684 - 66GLN OE1 424 -0.966 2.315 0.757 - 66GLN NE2 425 -0.928 2.534 0.722 - 66GLN H 426 -1.249 2.505 0.401 - 66GLN HA 427 -1.147 2.268 0.342 - 66GLN HB2 428 -1.220 2.359 0.599 - 66GLN HB3 429 -1.134 2.231 0.574 - 66GLN HG2 430 -0.960 2.364 0.487 - 66GLN HG3 431 -1.046 2.493 0.511 - 66GLN HE21 432 -0.893 2.545 0.800 - 66GLN HE22 433 -0.933 2.601 0.668 - 67GLN N 434 -1.445 2.250 0.464 - 67GLN CA 435 -1.562 2.164 0.473 - 67GLN C 436 -1.606 2.119 0.334 - 67GLN O 437 -1.633 2.002 0.310 - 67GLN CB 438 -1.677 2.229 0.551 - 67GLN CG 439 -1.796 2.137 0.564 - 67GLN CD 440 -1.919 2.200 0.629 - 67GLN OE1 441 -1.961 2.308 0.589 - 67GLN NE2 442 -1.974 2.134 0.729 - 67GLN H 443 -1.450 2.331 0.493 - 67GLN HA 444 -1.536 2.083 0.523 - 67GLN HB2 445 -1.645 2.253 0.640 - 67GLN HB3 446 -1.704 2.310 0.506 - 67GLN HG2 447 -1.821 2.106 0.475 - 67GLN HG3 448 -1.770 2.059 0.616 - 67GLN HE21 449 -2.043 2.166 0.769 - 67GLN HE22 450 -1.941 2.059 0.754 - 68HIS N 451 -1.617 2.213 0.242 - 68HIS CA 452 -1.658 2.183 0.105 - 68HIS C 453 -1.566 2.083 0.039 - 68HIS O 454 -1.611 1.987 -0.023 - 68HIS CB 455 -1.650 2.312 0.022 - 68HIS CB 456 -1.671 2.313 0.026 - 68HIS CG 457 -1.636 2.311 -0.127 - 68HIS CG 458 -1.749 2.269 -0.094 - 68HIS ND1 459 -1.536 2.347 -0.214 - 68HIS ND1 460 -1.709 2.301 -0.221 - 68HIS CD2 461 -1.732 2.263 -0.211 - 68HIS CD2 462 -1.857 2.192 -0.110 - 68HIS CE1 463 -1.566 2.329 -0.340 - 68HIS CE1 464 -1.796 2.249 -0.306 - 68HIS NE2 465 -1.688 2.278 -0.339 - 68HIS NE2 466 -1.891 2.180 -0.240 - 68HIS H 467 -1.600 2.295 0.263 - 68HIS HA 468 -1.749 2.149 0.105 - 68HIS HB2 469 -1.730 2.363 0.042 - 68HIS HB2 470 -1.719 2.381 0.077 - 68HIS HB3 471 -1.575 2.363 0.056 - 68HIS HB3 472 -1.584 2.348 0.001 - 68HIS HD1 473 -1.461 2.378 -0.188 - 68HIS HD1 474 -1.640 2.347 -0.243 - 68HIS HD2 475 -1.814 2.227 -0.185 - 68HIS HD2 476 -1.903 2.152 -0.040 - 68HIS HE1 477 -1.513 2.347 -0.415 - 68HIS HE1 478 -1.793 2.259 -0.398 - 69LEU N 479 -1.435 2.105 0.049 - 69LEU CA 480 -1.342 2.019 -0.021 - 69LEU C 481 -1.347 1.879 0.035 - 69LEU O 482 -1.336 1.780 -0.040 - 69LEU CB 483 -1.199 2.078 -0.017 - 69LEU CG 484 -1.177 2.208 -0.098 - 69LEU CD1 485 -1.042 2.271 -0.064 - 69LEU CD2 486 -1.192 2.188 -0.246 - 69LEU H 487 -1.406 2.171 0.097 - 69LEU HA 488 -1.370 2.015 -0.115 - 69LEU HB2 489 -1.176 2.096 0.075 - 69LEU HB3 490 -1.138 2.011 -0.050 - 69LEU HG 491 -1.246 2.272 -0.071 - 69LEU HD11 492 -1.035 2.282 0.032 - 69LEU HD12 493 -1.034 2.356 -0.106 - 69LEU HD13 494 -0.971 2.213 -0.094 - 69LEU HD21 495 -1.278 2.148 -0.264 - 69LEU HD22 496 -1.123 2.129 -0.277 - 69LEU HD23 497 -1.185 2.272 -0.291 - 70LYS N 498 -1.360 1.867 0.165 - 70LYS CA 499 -1.373 1.736 0.226 - 70LYS C 500 -1.503 1.666 0.183 - 70LYS O 501 -1.504 1.549 0.142 - 70LYS CB 502 -1.364 1.742 0.378 - 70LYS CG 503 -1.224 1.773 0.423 - 70LYS CD 504 -1.207 1.761 0.571 - 70LYS CE 505 -1.097 1.678 0.623 - 70LYS NZ 506 -1.079 1.721 0.764 - 70LYS H 507 -1.362 1.938 0.215 - 70LYS HA 508 -1.298 1.682 0.194 - 70LYS HB2 509 -1.424 1.810 0.411 - 70LYS HB3 510 -1.391 1.656 0.415 - 70LYS HG2 511 -1.162 1.712 0.379 - 70LYS HG3 512 -1.201 1.863 0.396 - 70LYS HD2 513 -1.197 1.850 0.606 - 70LYS HD3 514 -1.290 1.725 0.606 - 70LYS HE2 515 -1.120 1.584 0.618 - 70LYS HE3 516 -1.016 1.693 0.572 - 70LYS HZ1 517 -1.013 1.674 0.801 - 70LYS HZ2 518 -1.154 1.707 0.809 - 70LYS HZ3 519 -1.058 1.808 0.766 - 71LYS N 520 -1.615 1.737 0.187 - 71LYS CA 521 -1.742 1.676 0.147 - 71LYS C 522 -1.739 1.635 -0.001 - 71LYS O 523 -1.796 1.532 -0.036 - 71LYS CB 524 -1.858 1.769 0.183 - 71LYS CG 525 -1.875 1.772 0.338 - 71LYS CD 526 -1.996 1.842 0.393 - 71LYS CE 527 -2.027 1.823 0.541 - 71LYS NZ 528 -2.165 1.877 0.567 - 71LYS H 529 -1.613 1.819 0.214 - 71LYS HA 530 -1.753 1.594 0.199 - 71LYS HB2 531 -1.839 1.859 0.151 - 71LYS HB3 532 -1.939 1.738 0.141 - 71LYS HG2 533 -1.877 1.680 0.369 - 71LYS HG3 534 -1.796 1.814 0.376 - 71LYS HD2 535 -1.985 1.937 0.377 - 71LYS HD3 536 -2.073 1.812 0.343 - 71LYS HE2 537 -2.023 1.729 0.564 - 71LYS HE3 538 -1.962 1.870 0.595 - 71LYS HZ1 539 -2.185 1.867 0.653 - 71LYS HZ2 540 -2.224 1.833 0.517 - 71LYS HZ3 541 -2.167 1.964 0.545 - 72GLU N 542 -1.680 1.716 -0.086 - 72GLU CA 543 -1.670 1.681 -0.226 - 72GLU C 544 -1.596 1.549 -0.248 - 72GLU O 545 -1.624 1.482 -0.347 - 72GLU CB 546 -1.602 1.792 -0.306 - 72GLU CG 547 -1.687 1.914 -0.338 - 72GLU CD 548 -1.805 1.882 -0.426 - 72GLU OE1 549 -1.926 1.905 -0.389 - 72GLU OE2 550 -1.782 1.830 -0.539 - 72GLU H 551 -1.646 1.790 -0.058 - 72GLU HA 552 -1.761 1.670 -0.261 - 72GLU HB2 553 -1.524 1.821 -0.257 - 72GLU HB3 554 -1.572 1.754 -0.390 - 72GLU HG2 555 -1.719 1.953 -0.255 - 72GLU HG3 556 -1.632 1.981 -0.382 - 73LYS N 557 -1.504 1.514 -0.159 - 73LYS CA 558 -1.424 1.393 -0.167 - 73LYS C 559 -1.488 1.282 -0.081 - 73LYS O 560 -1.433 1.173 -0.064 - 73LYS CB 561 -1.279 1.419 -0.128 - 73LYS CG 562 -1.193 1.502 -0.221 - 73LYS CD 563 -1.155 1.431 -0.348 - 73LYS CE 564 -1.065 1.513 -0.441 - 73LYS NZ 565 -1.135 1.626 -0.501 - 73LYS H 566 -1.491 1.566 -0.092 - 73LYS HA 567 -1.425 1.362 -0.260 - 73LYS HB2 568 -1.279 1.463 -0.041 - 73LYS HB3 569 -1.236 1.333 -0.116 - 73LYS HG2 570 -1.241 1.583 -0.243 - 73LYS HG3 571 -1.112 1.527 -0.174 - 73LYS HD2 572 -1.110 1.349 -0.325 - 73LYS HD3 573 -1.237 1.408 -0.396 - 73LYS HE2 574 -0.989 1.545 -0.391 - 73LYS HE3 575 -1.032 1.455 -0.512 - 73LYS HZ1 576 -1.080 1.669 -0.555 - 73LYS HZ2 577 -1.163 1.681 -0.437 - 73LYS HZ3 578 -1.205 1.596 -0.548 - 74GLY N 579 -1.608 1.304 -0.028 - 74GLY CA 580 -1.675 1.206 0.053 - 74GLY C 581 -1.622 1.182 0.194 - 74GLY O 582 -1.658 1.075 0.249 - 74GLY H 583 -1.646 1.380 -0.042 - 74GLY HA2 584 -1.768 1.232 0.060 - 74GLY HA3 585 -1.673 1.121 0.005 - 75LEU N 586 -1.549 1.279 0.247 - 75LEU CA 587 -1.484 1.280 0.379 - 75LEU C 588 -1.543 1.387 0.470 - 75LEU O 589 -1.618 1.476 0.425 - 75LEU CB 590 -1.331 1.299 0.365 - 75LEU CG 591 -1.260 1.188 0.287 - 75LEU CD1 592 -1.130 1.223 0.217 - 75LEU CD2 593 -1.224 1.075 0.387 - 75LEU H 594 -1.540 1.350 0.199 - 75LEU HA 595 -1.500 1.193 0.421 - 75LEU HB2 596 -1.314 1.383 0.321 - 75LEU HB3 597 -1.292 1.304 0.454 - 75LEU HG 598 -1.323 1.152 0.221 - 75LEU HD11 599 -1.098 1.146 0.169 - 75LEU HD12 600 -1.065 1.250 0.282 - 75LEU HD13 601 -1.146 1.294 0.155 - 75LEU HD21 602 -1.302 1.049 0.436 - 75LEU HD22 603 -1.156 1.107 0.448 - 75LEU HD23 604 -1.189 1.000 0.338 - 76PHE N 605 -1.510 1.379 0.599 - 76PHE CA 606 -1.567 1.456 0.708 - 76PHE C 607 -1.460 1.545 0.769 - 76PHE O 608 -1.348 1.493 0.760 - 76PHE CB 609 -1.618 1.366 0.821 - 76PHE CB 610 -1.621 1.372 0.822 - 76PHE CG 611 -1.735 1.279 0.780 - 76PHE CG 612 -1.723 1.263 0.817 - 76PHE CD1 613 -1.739 1.145 0.814 - 76PHE CD1 614 -1.682 1.130 0.829 - 76PHE CD2 615 -1.838 1.336 0.707 - 76PHE CD2 616 -1.859 1.286 0.801 - 76PHE CE1 617 -1.847 1.068 0.777 - 76PHE CE1 618 -1.770 1.024 0.827 - 76PHE CE2 619 -1.946 1.258 0.667 - 76PHE CE2 620 -1.948 1.180 0.800 - 76PHE CZ 621 -1.948 1.125 0.702 - 76PHE CZ 622 -1.906 1.049 0.814 - 76PHE OXT 623 -1.490 1.649 0.830 - 76PHE H 624 -1.449 1.323 0.620 - 76PHE HA 625 -1.641 1.511 0.674 - 76PHE HB2 626 -1.545 1.309 0.851 - 76PHE HB2 627 -1.543 1.332 0.863 - 76PHE HB3 628 -1.644 1.422 0.896 - 76PHE HB3 629 -1.656 1.436 0.886 - 76PHE HD1 630 -1.670 1.108 0.863 - 76PHE HD1 631 -1.591 1.113 0.840 - 76PHE HD2 632 -1.835 1.426 0.684 - 76PHE HD2 633 -1.890 1.373 0.791 - 76PHE HE1 634 -1.851 0.978 0.802 - 76PHE HE1 635 -1.738 0.937 0.835 - 76PHE HE2 636 -2.016 1.295 0.618 - 76PHE HE2 637 -2.039 1.198 0.789 - 76PHE HZ 638 -2.020 1.072 0.675 - 76PHE HZ 639 -1.967 0.980 0.815 - 77SO4 S 640 -0.908 1.378 0.726 - 77SO4 S 641 -0.978 1.283 0.687 - 77SO4 O1 642 -0.911 1.370 0.577 - 77SO4 O1 643 -1.026 1.152 0.720 - 77SO4 O2 644 -0.790 1.293 0.763 - 77SO4 O2 645 -1.078 1.390 0.710 - 77SO4 O3 646 -1.053 1.379 0.747 - 77SO4 O3 647 -0.964 1.303 0.543 - 77SO4 O4 648 -0.865 1.509 0.769 - 77SO4 O4 649 -0.849 1.286 0.759 - 80ACT C 650 -1.490 3.344 0.474 - 80ACT C 651 -1.442 3.117 0.691 - 80ACT C 652 -1.454 3.103 0.688 - 80ACT O 653 -1.613 3.390 0.473 - 80ACT O 654 -1.319 3.082 0.738 - 80ACT O 655 -1.499 3.224 0.684 - 80ACT OXT 656 -1.413 3.389 0.387 - 80ACT OXT 657 -1.528 3.116 0.780 - 80ACT OXT 658 -1.334 3.079 0.707 - 80ACT CH3 659 -1.442 3.256 0.585 - 80ACT CH3 660 -1.485 3.025 0.576 - 80ACT CH3 661 -1.556 2.990 0.706 - 80ACT H1 662 -1.516 3.233 0.642 - 80ACT H1 663 -1.417 3.024 0.508 - 80ACT H1 664 -1.644 3.023 0.687 - 80ACT H2 665 -1.376 3.303 0.637 - 80ACT H2 666 -1.567 3.057 0.538 - 80ACT H2 667 -1.553 2.959 0.797 - 80ACT H3 668 -1.404 3.176 0.549 - 80ACT H3 669 -1.497 2.936 0.609 - 80ACT H3 670 -1.535 2.918 0.646 - 1001HOH O 671 -0.055 0.588 0.430 - 1002HOH O 672 -1.160 3.046 0.794 - 1002HOH O 673 -1.510 3.330 0.181 - 1003HOH O 674 0.082 1.887 0.748 - 1004HOH O 675 -1.409 2.327 0.827 - 1005HOH O 676 -0.969 1.884 -0.349 - 1006HOH O 677 -0.601 2.026 0.755 - 1007HOH O 678 -1.508 1.347 -0.543 - 1008HOH O 679 -0.043 1.588 0.497 - 1009HOH O 680 -1.224 1.832 -0.298 - 1010HOH O 681 -0.825 2.924 0.792 - 1011HOH O 682 -1.985 1.374 0.127 - 1012HOH O 683 -0.019 1.894 -0.528 - 1013HOH O 684 -0.062 0.704 0.040 - 1014HOH O 685 -1.648 1.857 0.744 - 1015HOH O 686 -0.811 3.159 0.420 - 1016HOH O 687 -0.495 0.642 0.563 - 1017HOH O 688 0.107 1.130 -0.070 - 1018HOH O 689 -0.788 2.018 -0.184 - 1019HOH O 690 -0.879 3.255 0.161 - 1020HOH O 691 -0.796 2.573 0.996 - 1021HOH O 692 -0.230 1.267 1.124 - 1022HOH O 693 -0.168 2.595 0.883 - 1023HOH O 694 -0.300 0.431 0.586 - 1024HOH O 695 -1.908 1.350 0.400 - 1025HOH O 696 0.028 1.014 0.922 - 1026HOH O 697 -1.242 1.445 1.006 - 1027HOH O 698 0.125 2.829 0.709 - 1028HOH O 699 -1.359 1.529 -0.622 - 1029HOH O 700 -0.785 2.240 -0.343 - 1030HOH O 701 -1.340 1.939 -0.520 - 1031HOH O 702 0.025 1.710 0.943 - 1032HOH O 703 0.104 1.276 -0.315 - 1033HOH O 704 0.343 1.985 0.760 - 1034HOH O 705 -1.476 2.066 0.833 - 1035HOH O 706 0.057 2.125 -0.683 - 1036HOH O 707 -0.053 1.495 -0.354 - 1037HOH O 708 -0.761 1.705 -0.466 - 1038HOH O 709 -0.899 2.464 -0.315 - 1039HOH O 710 -2.142 2.447 0.746 - 1040HOH O 711 -1.817 0.921 0.386 - 1041HOH O 712 -0.969 3.221 0.629 - 1042HOH O 713 -1.110 2.071 0.799 - 1043HOH O 714 -0.590 0.576 0.769 - 1044HOH O 715 -1.603 1.958 -0.612 - 1045HOH O 716 -1.987 1.820 -0.149 - 1046HOH O 717 -0.549 2.104 -0.459 - 1047HOH O 718 -2.020 1.331 -0.271 - 1048HOH O 719 -0.945 2.071 -0.555 - 1049HOH O 720 -1.675 2.901 0.948 - 1050HOH O 721 -0.138 2.966 0.948 - 1051HOH O 722 -2.125 1.827 0.836 - 1052HOH O 723 -1.884 1.674 -0.680 - 1053HOH O 724 -1.102 3.425 0.199 - 1054HOH O 725 -1.145 2.519 -0.516 - 1055HOH O 726 -1.854 1.485 -0.426 - 1056HOH O 727 -1.414 3.478 0.821 - 1057HOH O 728 -0.549 3.134 0.688 - 1058HOH O 729 -0.869 3.014 0.998 - 1059HOH O 730 -0.186 2.259 -0.680 - 1060HOH O 731 -1.300 3.317 0.000 - 3.21550 2.78470 5.68630 0.00000 0.00000 -1.60775 0.00000 0.00000 0.00000
--- a/test-data/str.pdb Thu Mar 11 19:57:47 2021 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,1465 +0,0 @@ -HEADER STRUCTURAL PROTEIN 03-FEB-05 1YRF -TITLE CHICKEN VILLIN SUBDOMAIN HP-35, N68H, PH6.7 -COMPND MOL_ID: 1; -COMPND 2 MOLECULE: VILLIN; -COMPND 3 CHAIN: A; -COMPND 4 FRAGMENT: VHP; -COMPND 5 ENGINEERED: YES; -COMPND 6 MUTATION: YES -SOURCE MOL_ID: 1; -SOURCE 2 SYNTHETIC: YES; -SOURCE 3 OTHER_DETAILS: SEQUENCE CORRESPONDS TO CHICKEN VILLIN RESIDUES 792- -SOURCE 4 826 -KEYWDS VILLIN HEADPIECE SUBDOMAIN, STRUCTURAL PROTEIN -EXPDTA X-RAY DIFFRACTION -AUTHOR T.K.CHIU,J.KUBELKA,R.HERBST-IRMER,W.A.EATON,J.HOFRICHTER,D.R.DAVIES -REVDAT 5 11-OCT-17 1YRF 1 REMARK -REVDAT 4 24-FEB-09 1YRF 1 VERSN -REVDAT 3 21-JUN-05 1YRF 1 JRNL -REVDAT 2 31-MAY-05 1YRF 1 JRNL -REVDAT 1 03-MAY-05 1YRF 0 -JRNL AUTH T.K.CHIU,J.KUBELKA,R.HERBST-IRMER,W.A.EATON,J.HOFRICHTER, -JRNL AUTH 2 D.R.DAVIES -JRNL TITL HIGH-RESOLUTION X-RAY CRYSTAL STRUCTURES OF THE VILLIN -JRNL TITL 2 HEADPIECE SUBDOMAIN, AN ULTRAFAST FOLDING PROTEIN. -JRNL REF PROC.NATL.ACAD.SCI.USA V. 102 7517 2005 -JRNL REFN ISSN 0027-8424 -JRNL PMID 15894611 -JRNL DOI 10.1073/PNAS.0502495102 -REMARK 2 -REMARK 2 RESOLUTION. 1.07 ANGSTROMS. -REMARK 3 -REMARK 3 REFINEMENT. -REMARK 3 PROGRAM : SHELXL-97 -REMARK 3 AUTHORS : G.M.SHELDRICK -REMARK 3 -REMARK 3 DATA USED IN REFINEMENT. -REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 1.07 -REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 30.00 -REMARK 3 DATA CUTOFF (SIGMA(F)) : NULL -REMARK 3 COMPLETENESS FOR RANGE (%) : NULL -REMARK 3 CROSS-VALIDATION METHOD : THROUGHOUT -REMARK 3 FREE R VALUE TEST SET SELECTION : RANDOM -REMARK 3 -REMARK 3 FIT TO DATA USED IN REFINEMENT (NO CUTOFF). -REMARK 3 R VALUE (WORKING + TEST SET, NO CUTOFF) : NULL -REMARK 3 R VALUE (WORKING SET, NO CUTOFF) : 0.155 -REMARK 3 FREE R VALUE (NO CUTOFF) : 0.161 -REMARK 3 FREE R VALUE TEST SET SIZE (%, NO CUTOFF) : NULL -REMARK 3 FREE R VALUE TEST SET COUNT (NO CUTOFF) : 622 -REMARK 3 TOTAL NUMBER OF REFLECTIONS (NO CUTOFF) : 15534 -REMARK 3 -REMARK 3 FIT/AGREEMENT OF MODEL FOR DATA WITH F>4SIG(F). -REMARK 3 R VALUE (WORKING + TEST SET, F>4SIG(F)) : NULL -REMARK 3 R VALUE (WORKING SET, F>4SIG(F)) : 0.150 -REMARK 3 FREE R VALUE (F>4SIG(F)) : 0.156 -REMARK 3 FREE R VALUE TEST SET SIZE (%, F>4SIG(F)) : NULL -REMARK 3 FREE R VALUE TEST SET COUNT (F>4SIG(F)) : 551 -REMARK 3 TOTAL NUMBER OF REFLECTIONS (F>4SIG(F)) : 13866 -REMARK 3 -REMARK 3 NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT. -REMARK 3 PROTEIN ATOMS : 289 -REMARK 3 NUCLEIC ACID ATOMS : 0 -REMARK 3 HETEROGEN ATOMS : 9 -REMARK 3 SOLVENT ATOMS : 60 -REMARK 3 -REMARK 3 MODEL REFINEMENT. -REMARK 3 OCCUPANCY SUM OF NON-HYDROGEN ATOMS : NULL -REMARK 3 OCCUPANCY SUM OF HYDROGEN ATOMS : NULL -REMARK 3 NUMBER OF DISCRETELY DISORDERED RESIDUES : NULL -REMARK 3 NUMBER OF LEAST-SQUARES PARAMETERS : NULL -REMARK 3 NUMBER OF RESTRAINTS : NULL -REMARK 3 -REMARK 3 RMS DEVIATIONS FROM RESTRAINT TARGET VALUES. -REMARK 3 BOND LENGTHS (A) : 0.020 -REMARK 3 ANGLE DISTANCES (A) : 0.020 -REMARK 3 SIMILAR DISTANCES (NO TARGET VALUES) (A) : 0.020 -REMARK 3 DISTANCES FROM RESTRAINT PLANES (A) : 0.100 -REMARK 3 ZERO CHIRAL VOLUMES (A**3) : 0.100 -REMARK 3 NON-ZERO CHIRAL VOLUMES (A**3) : NULL -REMARK 3 ANTI-BUMPING DISTANCE RESTRAINTS (A) : NULL -REMARK 3 RIGID-BOND ADP COMPONENTS (A**2) : NULL -REMARK 3 SIMILAR ADP COMPONENTS (A**2) : NULL -REMARK 3 APPROXIMATELY ISOTROPIC ADPS (A**2) : NULL -REMARK 3 -REMARK 3 BULK SOLVENT MODELING. -REMARK 3 METHOD USED: NULL -REMARK 3 -REMARK 3 STEREOCHEMISTRY TARGET VALUES : ENGH & HUBER -REMARK 3 SPECIAL CASE: NULL -REMARK 3 -REMARK 3 OTHER REFINEMENT REMARKS: -REMARK 3 INDIVIDUAL ANISOTROPIC B FOR ALL NONHYDROGENS, HYDROGEN ADDED AS ' -REMARK 3 RIDING HYDROGENS' SHELX: DEFS 0.02 0.1 0.02, SIMU 0.1, ISOR 0.03, -REMARK 3 WGHT 0.2, SWAT. THE SIDE-CHAIN OF TRP64 -REMARK 3 IS IN 2 CONFORMATIONS, THE FIRST CONFORMATION -REMARK 3 PARTIALLY OVERLAP EACH OTHER ON A 2-FOLD AXIS. -REMARK 4 -REMARK 4 1YRF COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 -REMARK 100 -REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 23-FEB-05. -REMARK 100 THE DEPOSITION ID IS D_1000031845. -REMARK 200 -REMARK 200 EXPERIMENTAL DETAILS -REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION -REMARK 200 DATE OF DATA COLLECTION : 24-OCT-04 -REMARK 200 TEMPERATURE (KELVIN) : 95.0 -REMARK 200 PH : 6.70 -REMARK 200 NUMBER OF CRYSTALS USED : 1 -REMARK 200 -REMARK 200 SYNCHROTRON (Y/N) : Y -REMARK 200 RADIATION SOURCE : APS -REMARK 200 BEAMLINE : 22-ID -REMARK 200 X-RAY GENERATOR MODEL : NULL -REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M -REMARK 200 WAVELENGTH OR RANGE (A) : 0.90 -REMARK 200 MONOCHROMATOR : NULL -REMARK 200 OPTICS : NULL -REMARK 200 -REMARK 200 DETECTOR TYPE : CCD -REMARK 200 DETECTOR MANUFACTURER : MARRESEARCH -REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 -REMARK 200 DATA SCALING SOFTWARE : HKL-2000 -REMARK 200 -REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 15545 -REMARK 200 RESOLUTION RANGE HIGH (A) : 1.070 -REMARK 200 RESOLUTION RANGE LOW (A) : 30.000 -REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000 -REMARK 200 -REMARK 200 OVERALL. -REMARK 200 COMPLETENESS FOR RANGE (%) : 99.9 -REMARK 200 DATA REDUNDANCY : 19.80 -REMARK 200 R MERGE (I) : NULL -REMARK 200 R SYM (I) : 0.04300 -REMARK 200 <I/SIGMA(I)> FOR THE DATA SET : 50.3000 -REMARK 200 -REMARK 200 IN THE HIGHEST RESOLUTION SHELL. -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 1.07 -REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 1.11 -REMARK 200 COMPLETENESS FOR SHELL (%) : 99.9 -REMARK 200 DATA REDUNDANCY IN SHELL : NULL -REMARK 200 R MERGE FOR SHELL (I) : NULL -REMARK 200 R SYM FOR SHELL (I) : 0.42300 -REMARK 200 <I/SIGMA(I)> FOR SHELL : 4.100 -REMARK 200 -REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH -REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: SAD -REMARK 200 SOFTWARE USED: SOLVE -REMARK 200 STARTING MODEL: NULL -REMARK 200 -REMARK 200 REMARK: NULL -REMARK 280 -REMARK 280 CRYSTAL -REMARK 280 SOLVENT CONTENT, VS (%): 40.26 -REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.07 -REMARK 280 -REMARK 280 CRYSTALLIZATION CONDITIONS: 1UL 100MG/ML PEPTIDE PLUS 1UL (200MM -REMARK 280 NAOAC, 2.2M AMSO4), PH 6.7, VAPOR DIFFUSION, SITTING DROP, -REMARK 280 TEMPERATURE 293K, PH 6.70 -REMARK 290 -REMARK 290 CRYSTALLOGRAPHIC SYMMETRY -REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 31 2 1 -REMARK 290 -REMARK 290 SYMOP SYMMETRY -REMARK 290 NNNMMM OPERATOR -REMARK 290 1555 X,Y,Z -REMARK 290 2555 -Y,X-Y,Z+1/3 -REMARK 290 3555 -X+Y,-X,Z+2/3 -REMARK 290 4555 Y,X,-Z -REMARK 290 5555 X-Y,-Y,-Z+2/3 -REMARK 290 6555 -X,-X+Y,-Z+1/3 -REMARK 290 -REMARK 290 WHERE NNN -> OPERATOR NUMBER -REMARK 290 MMM -> TRANSLATION VECTOR -REMARK 290 -REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS -REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM -REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY -REMARK 290 RELATED MOLECULES. -REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 -REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 -REMARK 290 SMTRY1 2 -0.500000 -0.866025 0.000000 0.00000 -REMARK 290 SMTRY2 2 0.866025 -0.500000 0.000000 0.00000 -REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 18.95433 -REMARK 290 SMTRY1 3 -0.500000 0.866025 0.000000 0.00000 -REMARK 290 SMTRY2 3 -0.866025 -0.500000 0.000000 0.00000 -REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 37.90867 -REMARK 290 SMTRY1 4 -0.500000 0.866025 0.000000 0.00000 -REMARK 290 SMTRY2 4 0.866025 0.500000 0.000000 0.00000 -REMARK 290 SMTRY3 4 0.000000 0.000000 -1.000000 0.00000 -REMARK 290 SMTRY1 5 1.000000 0.000000 0.000000 0.00000 -REMARK 290 SMTRY2 5 0.000000 -1.000000 0.000000 0.00000 -REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 37.90867 -REMARK 290 SMTRY1 6 -0.500000 -0.866025 0.000000 0.00000 -REMARK 290 SMTRY2 6 -0.866025 0.500000 0.000000 0.00000 -REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 18.95433 -REMARK 290 -REMARK 290 REMARK: NULL -REMARK 300 -REMARK 300 BIOMOLECULE: 1 -REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM -REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN -REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON -REMARK 300 BURIED SURFACE AREA. -REMARK 350 -REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN -REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE -REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS -REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND -REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. -REMARK 350 -REMARK 350 BIOMOLECULE: 1 -REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC -REMARK 350 APPLY THE FOLLOWING TO CHAINS: A -REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 -REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 -REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 -REMARK 375 -REMARK 375 SPECIAL POSITION -REMARK 375 THE FOLLOWING ATOMS ARE FOUND TO BE WITHIN 0.15 ANGSTROMS -REMARK 375 OF A SYMMETRY RELATED ATOM AND ARE ASSUMED TO BE ON SPECIAL -REMARK 375 POSITIONS. -REMARK 375 -REMARK 375 ATOM RES CSSEQI -REMARK 375 HOH A1049 LIES ON A SPECIAL POSITION. -REMARK 375 HOH A1060 LIES ON A SPECIAL POSITION. -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT -REMARK 500 -REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. -REMARK 500 -REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE -REMARK 500 H TRP A 64 H3 ACT A 80 1.34 -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 500 -REMARK 500 GEOMETRY AND STEREOCHEMISTRY -REMARK 500 SUBTOPIC: COVALENT BOND ANGLES -REMARK 500 -REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES -REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE -REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN -REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). -REMARK 500 -REMARK 500 STANDARD TABLE: -REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) -REMARK 500 -REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 -REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 -REMARK 500 -REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 -REMARK 500 ARG A 55 NE - CZ - NH2 ANGL. DEV. = -4.5 DEGREES -REMARK 500 HIS A 68 CA - CB - CG ANGL. DEV. = -11.7 DEGREES -REMARK 500 PHE A 76 CA - CB - CG ANGL. DEV. = 14.4 DEGREES -REMARK 500 -REMARK 500 REMARK: NULL -REMARK 800 -REMARK 800 SITE -REMARK 800 SITE_IDENTIFIER: AC1 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE SO4 A 77 -REMARK 800 -REMARK 800 SITE_IDENTIFIER: AC2 -REMARK 800 EVIDENCE_CODE: SOFTWARE -REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE ACT A 80 -REMARK 900 -REMARK 900 RELATED ENTRIES -REMARK 900 RELATED ID: 1YRI RELATED DB: PDB -REMARK 900 RELATED ID: 1WY3 RELATED DB: PDB -REMARK 900 RELATED ID: 1WY4 RELATED DB: PDB -DBREF 1YRF A 42 76 UNP P02640 VILI_CHICK 792 826 -SEQADV 1YRF HIS A 68 UNP P02640 ASN 818 ENGINEERED -SEQRES 1 A 35 LEU SER ASP GLU ASP PHE LYS ALA VAL PHE GLY MET THR -SEQRES 2 A 35 ARG SER ALA PHE ALA ASN LEU PRO LEU TRP LYS GLN GLN -SEQRES 3 A 35 HIS LEU LYS LYS GLU LYS GLY LEU PHE -HET SO4 A 77 10 -HET ACT A 80 21 -HETNAM SO4 SULFATE ION -HETNAM ACT ACETATE ION -FORMUL 2 SO4 O4 S 2- -FORMUL 3 ACT C2 H3 O2 1- -FORMUL 4 HOH *60(H2 O) -HELIX 1 1 SER A 43 GLY A 52 1 10 -HELIX 2 2 THR A 54 ALA A 59 1 6 -HELIX 3 3 PRO A 62 LYS A 73 1 12 -SITE 1 AC1 6 LEU A 42 PHE A 47 ARG A 55 LYS A 70 -SITE 2 AC1 6 PHE A 76 HOH A1059 -SITE 1 AC2 10 SER A 43 GLU A 45 PRO A 62 LEU A 63 -SITE 2 AC2 10 TRP A 64 LYS A 65 HOH A1001 HOH A1002 -SITE 3 AC2 10 HOH A1049 HOH A1056 -CRYST1 32.155 32.155 56.863 90.00 90.00 120.00 P 31 2 1 6 -ORIGX1 1.000000 0.000000 0.000000 0.00000 -ORIGX2 0.000000 1.000000 0.000000 0.00000 -ORIGX3 0.000000 0.000000 1.000000 0.00000 -SCALE1 0.031099 0.017955 0.000000 0.00000 -SCALE2 0.000000 0.035910 0.000000 0.00000 -SCALE3 0.000000 0.000000 0.017586 0.00000 -ATOM 1 N LEU A 42 -7.397 9.811 7.912 1.00 18.08 N -ANISOU 1 N LEU A 42 1739 3554 1576 -927 -23 49 N -ATOM 2 CA LEU A 42 -6.429 9.299 6.989 1.00 17.02 C -ANISOU 2 CA LEU A 42 1521 3238 1708 -704 -244 459 C -ATOM 3 C LEU A 42 -4.999 9.526 7.461 1.00 14.52 C -ANISOU 3 C LEU A 42 1630 2164 1724 -513 -443 377 C -ATOM 4 O LEU A 42 -4.812 10.441 8.271 1.00 16.43 O -ANISOU 4 O LEU A 42 1544 3124 1575 -476 -234 83 O -ATOM 5 CB LEU A 42 -6.594 10.066 5.641 1.00 14.42 C -ANISOU 5 CB LEU A 42 1533 2331 1615 -38 -169 -43 C -ATOM 6 CG LEU A 42 -7.882 9.861 4.870 1.00 16.47 C -ANISOU 6 CG LEU A 42 1467 3208 1582 307 -132 -445 C -ATOM 7 CD1 LEU A 42 -7.952 10.791 3.653 1.00 19.76 C -ANISOU 7 CD1 LEU A 42 1696 3634 2177 693 -319 -103 C -ATOM 8 CD2 LEU A 42 -7.970 8.419 4.423 1.00 21.37 C -ANISOU 8 CD2 LEU A 42 2664 3364 2093 -595 -989 -465 C -ATOM 9 H1 LEU A 42 -8.216 9.663 7.596 1.00 27.12 H -ATOM 10 H2 LEU A 42 -7.273 10.686 8.018 1.00 27.12 H -ATOM 11 H3 LEU A 42 -7.304 9.401 8.697 1.00 27.12 H -ATOM 12 HA LEU A 42 -6.581 8.341 6.846 1.00 20.42 H -ATOM 13 HB2 LEU A 42 -6.503 11.014 5.824 1.00 17.31 H -ATOM 14 HB3 LEU A 42 -5.857 9.814 5.062 1.00 17.31 H -ATOM 15 HG LEU A 42 -8.639 10.056 5.461 1.00 19.76 H -ATOM 16 HD11 LEU A 42 -7.898 11.704 3.944 1.00 29.63 H -ATOM 17 HD12 LEU A 42 -8.781 10.651 3.191 1.00 29.63 H -ATOM 18 HD13 LEU A 42 -7.220 10.599 3.062 1.00 29.63 H -ATOM 19 HD21 LEU A 42 -8.788 8.283 3.940 1.00 32.06 H -ATOM 20 HD22 LEU A 42 -7.952 7.844 5.192 1.00 32.06 H -ATOM 21 HD23 LEU A 42 -7.225 8.215 3.853 1.00 32.06 H -ATOM 22 N SER A 43 -4.031 8.813 6.991 1.00 16.48 N -ANISOU 22 N SER A 43 1830 1658 2773 -317 -939 397 N -ATOM 23 CA SER A 43 -2.633 9.119 7.222 1.00 15.70 C -ANISOU 23 CA SER A 43 1773 1334 2860 -99 -526 213 C -ATOM 24 C SER A 43 -2.326 10.449 6.544 1.00 13.37 C -ANISOU 24 C SER A 43 1300 1364 2418 92 -369 162 C -ATOM 25 O SER A 43 -3.048 10.929 5.652 1.00 12.46 O -ANISOU 25 O SER A 43 1395 1271 2069 201 -415 -80 O -ATOM 26 CB SER A 43 -1.729 8.019 6.644 1.00 18.18 C -ANISOU 26 CB SER A 43 2399 1518 2990 518 -1191 -53 C -ATOM 27 OG SER A 43 -1.809 8.072 5.255 1.00 16.83 O -ANISOU 27 OG SER A 43 2125 1394 2877 610 -724 -26 O -ATOM 28 H SER A 43 -4.225 8.123 6.516 1.00 19.78 H -ATOM 29 HA SER A 43 -2.473 9.200 8.185 1.00 18.84 H -ATOM 30 HB2 SER A 43 -0.812 8.158 6.930 1.00 21.82 H -ATOM 31 HB3 SER A 43 -2.019 7.149 6.961 1.00 21.82 H -ATOM 32 HG SER A 43 -1.329 7.491 4.932 1.00 25.25 H -ATOM 33 N ASP A 44 -1.212 11.029 6.951 1.00 15.05 N -ANISOU 33 N ASP A 44 1395 1389 2935 85 -441 113 N -ATOM 34 CA ASP A 44 -0.814 12.312 6.401 1.00 13.97 C -ANISOU 34 CA ASP A 44 1728 1333 2248 -61 -395 -148 C -ATOM 35 C ASP A 44 -0.478 12.119 4.919 1.00 13.08 C -ANISOU 35 C ASP A 44 1287 1304 2379 227 -545 -231 C -ATOM 36 O ASP A 44 -0.730 12.992 4.101 1.00 12.72 O -ANISOU 36 O ASP A 44 1119 1552 2162 58 -184 -37 O -ATOM 37 CB ASP A 44 0.294 13.000 7.193 1.00 16.52 C -ANISOU 37 CB ASP A 44 2059 2009 2210 -310 -847 345 C -ATOM 38 CG ASP A 44 -0.160 13.580 8.532 1.00 23.56 C -ANISOU 38 CG ASP A 44 2954 3156 2841 -661 -674 -879 C -ATOM 39 OD1 ASP A 44 -1.380 13.541 8.740 1.00 25.79 O -ANISOU 39 OD1 ASP A 44 3282 3917 2602 -1026 24 -926 O -ATOM 40 OD2 ASP A 44 0.736 14.012 9.280 1.00 30.03 O -ANISOU 40 OD2 ASP A 44 3400 5500 2511 -1216 -687 -738 O -ATOM 41 H ASP A 44 -0.721 10.645 7.543 1.00 18.06 H -ATOM 42 HA ASP A 44 -1.600 12.896 6.442 1.00 16.77 H -ATOM 43 HB2 ASP A 44 1.004 12.360 7.356 1.00 19.83 H -ATOM 44 HB3 ASP A 44 0.664 13.716 6.653 1.00 19.83 H -ATOM 45 N GLU A 45 0.100 10.944 4.606 1.00 14.19 N -ANISOU 45 N GLU A 45 1292 1357 2744 173 -515 -394 N -ATOM 46 CA GLU A 45 0.379 10.649 3.217 1.00 14.68 C -ANISOU 46 CA GLU A 45 1139 1603 2835 218 -38 -285 C -ATOM 47 C GLU A 45 -0.889 10.535 2.384 1.00 13.23 C -ANISOU 47 C GLU A 45 1291 1393 2341 356 16 -378 C -ATOM 48 O GLU A 45 -0.969 11.056 1.260 1.00 13.60 O -ANISOU 48 O GLU A 45 1402 1621 2144 242 141 -317 O -ATOM 49 CB AGLU A 45 1.251 9.378 3.099 0.32 17.55 C -ANISOU 49 CB AGLU A 45 1518 1768 3381 561 -353 -359 C -ATOM 50 CB BGLU A 45 1.176 9.315 3.162 0.68 18.64 C -ANISOU 50 CB BGLU A 45 1624 1733 3725 609 -404 -391 C -ATOM 51 CG AGLU A 45 2.733 9.687 3.270 0.32 22.12 C -ANISOU 51 CG AGLU A 45 1515 2303 4588 862 -624 -722 C -ATOM 52 CG BGLU A 45 2.481 9.337 3.885 0.68 22.98 C -ANISOU 52 CG BGLU A 45 2005 2152 4573 623 -974 -198 C -ATOM 53 CD AGLU A 45 3.283 10.601 2.197 0.32 24.22 C -ANISOU 53 CD AGLU A 45 822 3188 5192 721 478 -856 C -ATOM 54 CD BGLU A 45 2.602 9.189 5.371 0.68 24.63 C -ANISOU 54 CD BGLU A 45 1880 3125 4355 -20 -859 -632 C -ATOM 55 OE1AGLU A 45 3.359 10.202 1.014 0.32 26.48 O -ANISOU 55 OE1AGLU A 45 1694 3178 5189 527 429 -783 O -ATOM 56 OE1BGLU A 45 3.806 9.109 5.768 0.68 34.43 O -ANISOU 56 OE1BGLU A 45 1677 6793 4611 -244 -703 427 O -ATOM 57 OE2AGLU A 45 3.672 11.747 2.509 0.32 37.15 O -ANISOU 57 OE2AGLU A 45 4226 4450 5439 -1644 2631 -1597 O -ATOM 58 OE2BGLU A 45 1.631 9.146 6.155 0.68 25.44 O -ANISOU 58 OE2BGLU A 45 1485 2812 5368 483 -697 1865 O -ATOM 59 H GLU A 45 0.299 10.377 5.221 1.00 17.03 H -ATOM 60 HA GLU A 45 0.900 11.397 2.858 1.00 17.61 H -ATOM 61 HB2AGLU A 45 0.978 8.739 3.775 0.32 21.06 H -ATOM 62 HB2BGLU A 45 0.626 8.611 3.538 0.68 22.37 H -ATOM 63 HB3AGLU A 45 1.108 8.972 2.229 0.32 21.06 H -ATOM 64 HB3BGLU A 45 1.342 9.093 2.232 0.68 22.37 H -ATOM 65 HG2AGLU A 45 2.869 10.102 4.136 0.32 26.55 H -ATOM 66 HG2BGLU A 45 3.024 8.635 3.493 0.68 27.57 H -ATOM 67 HG3AGLU A 45 3.231 8.855 3.260 0.32 26.55 H -ATOM 68 HG3BGLU A 45 2.908 10.177 3.656 0.68 27.57 H -ATOM 69 N ASP A 46 -1.896 9.799 2.874 1.00 12.11 N -ANISOU 69 N ASP A 46 1279 1243 2082 341 -211 -296 N -ATOM 70 CA ASP A 46 -3.141 9.714 2.166 1.00 10.88 C -ANISOU 70 CA ASP A 46 1305 1239 1589 298 -223 -329 C -ATOM 71 C ASP A 46 -3.813 11.069 2.039 1.00 11.05 C -ANISOU 71 C ASP A 46 1186 1186 1827 75 -105 -300 C -ATOM 72 O ASP A 46 -4.427 11.338 1.008 1.00 11.12 O -ANISOU 72 O ASP A 46 1198 1316 1710 152 -117 -235 O -ATOM 73 CB ASP A 46 -4.089 8.712 2.784 1.00 13.77 C -ANISOU 73 CB ASP A 46 1616 1329 2287 -18 -161 -389 C -ATOM 74 CG ASP A 46 -3.756 7.247 2.650 1.00 17.09 C -ANISOU 74 CG ASP A 46 1975 1462 3057 -57 -621 -183 C -ATOM 75 OD1 ASP A 46 -2.756 6.956 1.954 1.00 17.71 O -ANISOU 75 OD1 ASP A 46 2411 1369 2951 249 -446 -571 O -ATOM 76 OD2 ASP A 46 -4.457 6.356 3.206 1.00 18.74 O -ANISOU 76 OD2 ASP A 46 2465 1417 3238 129 -493 278 O -ATOM 77 H ASP A 46 -1.796 9.377 3.616 1.00 14.54 H -ATOM 78 HA ASP A 46 -2.939 9.403 1.258 1.00 13.06 H -ATOM 79 HB2 ASP A 46 -4.160 8.914 3.730 1.00 16.52 H -ATOM 80 HB3 ASP A 46 -4.966 8.853 2.395 1.00 16.52 H -ATOM 81 N PHE A 47 -3.781 11.874 3.069 1.00 10.47 N -ANISOU 81 N PHE A 47 1192 1109 1676 302 -163 -203 N -ATOM 82 CA PHE A 47 -4.405 13.193 2.985 1.00 10.68 C -ANISOU 82 CA PHE A 47 1221 1232 1606 148 -25 -292 C -ATOM 83 C PHE A 47 -3.816 14.004 1.865 1.00 9.99 C -ANISOU 83 C PHE A 47 1176 1089 1530 152 16 -341 C -ATOM 84 O PHE A 47 -4.518 14.627 1.083 1.00 10.21 O -ANISOU 84 O PHE A 47 1218 1230 1430 224 -26 -160 O -ATOM 85 CB PHE A 47 -4.194 13.907 4.356 1.00 10.38 C -ANISOU 85 CB PHE A 47 1316 1266 1362 160 -59 -191 C -ATOM 86 CG PHE A 47 -4.893 15.269 4.429 1.00 9.06 C -ANISOU 86 CG PHE A 47 1185 991 1265 104 32 -69 C -ATOM 87 CD1 PHE A 47 -4.378 16.375 3.845 1.00 9.66 C -ANISOU 87 CD1 PHE A 47 984 1352 1333 114 128 -24 C -ATOM 88 CD2 PHE A 47 -6.105 15.353 5.092 1.00 9.96 C -ANISOU 88 CD2 PHE A 47 1196 1108 1481 -21 56 16 C -ATOM 89 CE1 PHE A 47 -5.007 17.581 3.856 1.00 11.14 C -ANISOU 89 CE1 PHE A 47 1523 929 1782 33 191 -210 C -ATOM 90 CE2 PHE A 47 -6.762 16.537 5.120 1.00 11.60 C -ANISOU 90 CE2 PHE A 47 1407 1263 1737 193 355 -166 C -ATOM 91 CZ PHE A 47 -6.244 17.653 4.497 1.00 11.82 C -ANISOU 91 CZ PHE A 47 1459 1052 1980 199 207 -135 C -ATOM 92 H PHE A 47 -3.393 11.628 3.796 1.00 12.56 H -ATOM 93 HA PHE A 47 -5.366 13.082 2.827 1.00 12.82 H -ATOM 94 HB2 PHE A 47 -4.534 13.339 5.064 1.00 12.45 H -ATOM 95 HB3 PHE A 47 -3.244 14.031 4.505 1.00 12.45 H -ATOM 96 HD1 PHE A 47 -3.556 16.308 3.416 1.00 11.59 H -ATOM 97 HD2 PHE A 47 -6.464 14.606 5.512 1.00 11.96 H -ATOM 98 HE1 PHE A 47 -4.627 18.328 3.453 1.00 13.37 H -ATOM 99 HE2 PHE A 47 -7.575 16.599 5.568 1.00 13.92 H -ATOM 100 HZ PHE A 47 -6.719 18.453 4.503 1.00 14.18 H -ATOM 101 N LYS A 48 -2.443 14.021 1.810 1.00 11.01 N -ANISOU 101 N LYS A 48 1071 1214 1899 144 -2 -219 N -ATOM 102 CA LYS A 48 -1.810 14.768 0.755 1.00 11.52 C -ANISOU 102 CA LYS A 48 1216 1187 1975 164 20 -376 C -ATOM 103 C LYS A 48 -2.187 14.234 -0.636 1.00 12.18 C -ANISOU 103 C LYS A 48 1159 1342 2128 26 179 -259 C -ATOM 104 O LYS A 48 -2.343 15.008 -1.562 1.00 13.18 O -ANISOU 104 O LYS A 48 1609 1632 1769 139 187 -307 O -ATOM 105 CB LYS A 48 -0.294 14.743 0.906 1.00 16.55 C -ANISOU 105 CB LYS A 48 1325 2425 2539 -177 136 -568 C -ATOM 106 CG LYS A 48 0.503 15.489 -0.165 1.00 18.60 C -ANISOU 106 CG LYS A 48 1658 2749 2659 -491 -47 -240 C -ATOM 107 CD LYS A 48 2.005 15.460 0.014 1.00 28.97 C -ANISOU 107 CD LYS A 48 1553 3467 5986 -691 572 -1112 C -ATOM 108 CE LYS A 48 2.641 15.546 -1.374 1.00 42.35 C -ANISOU 108 CE LYS A 48 3407 4894 7792 -1097 2707 81 C -ATOM 109 NZ LYS A 48 4.124 15.435 -1.322 1.00 60.82 N -ANISOU 109 NZ LYS A 48 3511 7063 12535 278 3946 1307 N -ATOM 110 H LYS A 48 -1.973 13.597 2.392 1.00 13.22 H -ATOM 111 HA LYS A 48 -2.109 15.699 0.816 1.00 13.83 H -ATOM 112 HB2 LYS A 48 -0.069 15.122 1.771 1.00 19.86 H -ATOM 113 HB3 LYS A 48 -0.004 13.818 0.911 1.00 19.86 H -ATOM 114 HG2 LYS A 48 0.289 15.105 -1.030 1.00 22.32 H -ATOM 115 HG3 LYS A 48 0.212 16.414 -0.176 1.00 22.32 H -ATOM 116 HD2 LYS A 48 2.291 16.209 0.560 1.00 34.76 H -ATOM 117 HD3 LYS A 48 2.274 14.639 0.454 1.00 34.76 H -ATOM 118 HE2 LYS A 48 2.287 14.835 -1.930 1.00 50.82 H -ATOM 119 HE3 LYS A 48 2.399 16.392 -1.783 1.00 50.82 H -ATOM 120 HZ1 LYS A 48 4.452 15.449 -2.150 1.00 91.23 H -ATOM 121 HZ2 LYS A 48 4.351 14.671 -0.926 1.00 91.23 H -ATOM 122 HZ3 LYS A 48 4.457 16.119 -0.860 1.00 91.23 H -ATOM 123 N ALA A 49 -2.299 12.934 -0.784 1.00 11.63 N -ANISOU 123 N ALA A 49 1182 1336 1902 165 70 -489 N -ATOM 124 CA ALA A 49 -2.705 12.344 -2.049 1.00 12.53 C -ANISOU 124 CA ALA A 49 1367 1561 1831 235 258 -435 C -ATOM 125 C ALA A 49 -4.124 12.789 -2.416 1.00 12.02 C -ANISOU 125 C ALA A 49 1309 1523 1734 -98 213 -405 C -ATOM 126 O ALA A 49 -4.398 13.175 -3.567 1.00 12.87 O -ANISOU 126 O ALA A 49 1754 1436 1698 -39 -15 -130 O -ATOM 127 CB ALA A 49 -2.644 10.832 -1.966 1.00 14.66 C -ANISOU 127 CB ALA A 49 1590 1625 2353 327 1 -794 C -ATOM 128 H ALA A 49 -2.128 12.420 -0.116 1.00 13.96 H -ATOM 129 HA ALA A 49 -2.090 12.646 -2.749 1.00 15.03 H -ATOM 130 HB1 ALA A 49 -1.751 10.560 -1.742 1.00 21.98 H -ATOM 131 HB2 ALA A 49 -2.890 10.455 -2.814 1.00 21.98 H -ATOM 132 HB3 ALA A 49 -3.251 10.524 -1.290 1.00 21.98 H -ATOM 133 N VAL A 50 -5.037 12.699 -1.455 1.00 11.41 N -ANISOU 133 N VAL A 50 1156 1375 1806 14 141 -405 N -ATOM 134 CA VAL A 50 -6.464 13.034 -1.752 1.00 10.98 C -ANISOU 134 CA VAL A 50 1212 1545 1415 101 -63 -341 C -ATOM 135 C VAL A 50 -6.650 14.522 -2.043 1.00 11.31 C -ANISOU 135 C VAL A 50 1205 1411 1682 60 -22 -314 C -ATOM 136 O VAL A 50 -7.310 14.909 -3.025 1.00 13.19 O -ANISOU 136 O VAL A 50 1591 1816 1603 245 -246 -317 O -ATOM 137 CB VAL A 50 -7.374 12.556 -0.622 1.00 10.98 C -ANISOU 137 CB VAL A 50 1188 1320 1664 -60 -67 -294 C -ATOM 138 CG1 VAL A 50 -8.787 13.095 -0.797 1.00 12.38 C -ANISOU 138 CG1 VAL A 50 1141 1710 1854 -6 -51 -316 C -ATOM 139 CG2 VAL A 50 -7.406 11.011 -0.553 1.00 12.33 C -ANISOU 139 CG2 VAL A 50 1343 1503 1841 -36 -7 -257 C -ATOM 140 H VAL A 50 -4.808 12.448 -0.664 1.00 13.70 H -ATOM 141 HA VAL A 50 -6.719 12.543 -2.561 1.00 13.17 H -ATOM 142 HB VAL A 50 -7.017 12.895 0.225 1.00 13.18 H -ATOM 143 HG11 VAL A 50 -9.339 12.786 -0.074 1.00 18.57 H -ATOM 144 HG12 VAL A 50 -9.148 12.783 -1.630 1.00 18.57 H -ATOM 145 HG13 VAL A 50 -8.766 14.054 -0.797 1.00 18.57 H -ATOM 146 HG21 VAL A 50 -6.513 10.677 -0.441 1.00 18.50 H -ATOM 147 HG22 VAL A 50 -7.779 10.662 -1.366 1.00 18.50 H -ATOM 148 HG23 VAL A 50 -7.946 10.735 0.191 1.00 18.50 H -ATOM 149 N PHE A 51 -6.049 15.385 -1.223 1.00 10.46 N -ANISOU 149 N PHE A 51 997 1452 1526 85 69 -209 N -ATOM 150 CA PHE A 51 -6.345 16.806 -1.316 1.00 11.37 C -ANISOU 150 CA PHE A 51 1317 1400 1600 229 100 -253 C -ATOM 151 C PHE A 51 -5.283 17.627 -2.045 1.00 12.04 C -ANISOU 151 C PHE A 51 1356 1544 1674 94 43 -38 C -ATOM 152 O PHE A 51 -5.519 18.825 -2.256 1.00 13.30 O -ANISOU 152 O PHE A 51 1494 1848 1710 379 159 222 O -ATOM 153 CB PHE A 51 -6.535 17.397 0.137 1.00 10.44 C -ANISOU 153 CB PHE A 51 1416 1200 1350 313 -8 -91 C -ATOM 154 CG PHE A 51 -7.796 16.781 0.760 1.00 10.73 C -ANISOU 154 CG PHE A 51 1122 1584 1370 421 0 -110 C -ATOM 155 CD1 PHE A 51 -9.033 17.184 0.302 1.00 11.39 C -ANISOU 155 CD1 PHE A 51 1289 1350 1689 259 -58 -202 C -ATOM 156 CD2 PHE A 51 -7.755 15.829 1.743 1.00 11.23 C -ANISOU 156 CD2 PHE A 51 1196 1399 1670 141 85 -74 C -ATOM 157 CE1 PHE A 51 -10.197 16.642 0.792 1.00 12.07 C -ANISOU 157 CE1 PHE A 51 1155 1356 2073 311 -87 -247 C -ATOM 158 CE2 PHE A 51 -8.921 15.248 2.276 1.00 11.64 C -ANISOU 158 CE2 PHE A 51 1224 1318 1881 262 104 -150 C -ATOM 159 CZ PHE A 51 -10.154 15.674 1.810 1.00 12.62 C -ANISOU 159 CZ PHE A 51 1150 1584 2062 223 214 -144 C -ATOM 160 H PHE A 51 -5.485 15.101 -0.639 1.00 12.55 H -ATOM 161 HA PHE A 51 -7.192 16.908 -1.798 1.00 13.64 H -ATOM 162 HB2 PHE A 51 -5.760 17.189 0.683 1.00 12.53 H -ATOM 163 HB3 PHE A 51 -6.625 18.362 0.092 1.00 12.53 H -ATOM 164 HD1 PHE A 51 -9.080 17.841 -0.355 1.00 13.67 H -ATOM 165 HD2 PHE A 51 -6.928 15.557 2.070 1.00 13.47 H -ATOM 166 HE1 PHE A 51 -11.017 16.916 0.448 1.00 14.48 H -ATOM 167 HE2 PHE A 51 -8.864 14.590 2.930 1.00 13.97 H -ATOM 168 HZ PHE A 51 -10.940 15.325 2.165 1.00 15.15 H -ATOM 169 N GLY A 52 -4.160 17.020 -2.398 1.00 12.05 N -ANISOU 169 N GLY A 52 1549 1541 1490 253 293 -22 N -ATOM 170 CA GLY A 52 -3.152 17.734 -3.159 1.00 13.16 C -ANISOU 170 CA GLY A 52 1624 1798 1576 184 258 -44 C -ATOM 171 C GLY A 52 -2.336 18.749 -2.441 1.00 13.45 C -ANISOU 171 C GLY A 52 1729 1631 1751 166 751 -38 C -ATOM 172 O GLY A 52 -1.709 19.617 -3.072 1.00 15.73 O -ANISOU 172 O GLY A 52 2172 1921 1885 -104 923 231 O -ATOM 173 H GLY A 52 -4.028 16.200 -2.176 1.00 14.46 H -ATOM 174 HA2 GLY A 52 -2.545 17.079 -3.539 1.00 15.79 H -ATOM 175 HA3 GLY A 52 -3.595 18.177 -3.899 1.00 15.79 H -ATOM 176 N MET A 53 -2.324 18.667 -1.103 1.00 11.69 N -ANISOU 176 N MET A 53 1502 1297 1641 38 428 88 N -ATOM 177 CA MET A 53 -1.538 19.556 -0.264 1.00 11.76 C -ANISOU 177 CA MET A 53 1346 1415 1709 12 507 101 C -ATOM 178 C MET A 53 -1.479 18.929 1.119 1.00 10.80 C -ANISOU 178 C MET A 53 1181 1187 1735 123 431 39 C -ATOM 179 O MET A 53 -2.277 18.005 1.409 1.00 11.15 O -ANISOU 179 O MET A 53 1313 1267 1656 -11 305 43 O -ATOM 180 CB MET A 53 -2.109 20.972 -0.233 1.00 11.87 C -ANISOU 180 CB MET A 53 1486 1483 1539 122 375 106 C -ATOM 181 CG MET A 53 -3.419 21.070 0.538 1.00 11.04 C -ANISOU 181 CG MET A 53 1132 1344 1721 117 282 199 C -ATOM 182 SD MET A 53 -4.172 22.713 0.458 1.00 13.43 S -ANISOU 182 SD MET A 53 1755 1597 1749 462 508 327 S -ATOM 183 CE MET A 53 -4.809 22.707 -1.193 1.00 22.18 C -ANISOU 183 CE MET A 53 3005 3879 1544 1957 415 581 C -ATOM 184 H MET A 53 -2.803 18.061 -0.725 1.00 14.02 H -ATOM 185 HA MET A 53 -0.627 19.598 -0.625 1.00 14.12 H -ATOM 186 HB2 MET A 53 -1.459 21.566 0.174 1.00 14.24 H -ATOM 187 HB3 MET A 53 -2.257 21.273 -1.143 1.00 14.24 H -ATOM 188 HG2 MET A 53 -4.043 20.420 0.182 1.00 13.25 H -ATOM 189 HG3 MET A 53 -3.254 20.844 1.467 1.00 13.25 H -ATOM 190 HE1 MET A 53 -5.244 23.544 -1.371 1.00 33.27 H -ATOM 191 HE2 MET A 53 -5.442 21.991 -1.289 1.00 33.27 H -ATOM 192 HE3 MET A 53 -4.088 22.581 -1.814 1.00 33.27 H -ATOM 193 N THR A 54 -0.583 19.399 1.951 1.00 11.37 N -ANISOU 193 N THR A 54 1064 1194 2064 -14 342 102 N -ATOM 194 CA THR A 54 -0.515 18.886 3.302 1.00 11.16 C -ANISOU 194 CA THR A 54 967 1224 2050 18 108 135 C -ATOM 195 C THR A 54 -1.711 19.353 4.167 1.00 10.61 C -ANISOU 195 C THR A 54 984 1376 1670 -71 19 170 C -ATOM 196 O THR A 54 -2.378 20.346 3.858 1.00 10.26 O -ANISOU 196 O THR A 54 1059 1197 1643 60 105 193 O -ATOM 197 CB THR A 54 0.792 19.274 4.007 1.00 12.09 C -ANISOU 197 CB THR A 54 1018 1341 2237 -55 100 206 C -ATOM 198 OG1 THR A 54 0.813 20.708 4.039 1.00 12.97 O -ANISOU 198 OG1 THR A 54 1185 1312 2432 -138 -70 -65 O -ATOM 199 CG2 THR A 54 2.066 18.800 3.285 1.00 12.71 C -ANISOU 199 CG2 THR A 54 1036 1477 2315 141 86 245 C -ATOM 200 H THR A 54 -0.036 20.011 1.694 1.00 13.65 H -ATOM 201 HA THR A 54 -0.548 17.908 3.252 1.00 13.40 H -ATOM 202 HB THR A 54 0.787 18.925 4.923 1.00 14.51 H -ATOM 203 HG1 THR A 54 1.494 20.963 4.419 1.00 19.46 H -ATOM 204 HG21 THR A 54 2.838 19.071 3.787 1.00 19.06 H -ATOM 205 HG22 THR A 54 2.101 19.191 2.409 1.00 19.06 H -ATOM 206 HG23 THR A 54 2.053 17.843 3.208 1.00 19.06 H -ATOM 207 N ARG A 55 -1.894 18.683 5.279 1.00 12.21 N -ANISOU 207 N ARG A 55 1125 1464 2052 75 171 430 N -ATOM 208 CA ARG A 55 -2.838 19.161 6.294 1.00 12.16 C -ANISOU 208 CA ARG A 55 1029 1902 1690 51 35 338 C -ATOM 209 C ARG A 55 -2.564 20.589 6.726 1.00 13.13 C -ANISOU 209 C ARG A 55 1384 1652 1954 128 -134 371 C -ATOM 210 O ARG A 55 -3.492 21.364 6.897 1.00 13.08 O -ANISOU 210 O ARG A 55 1478 1965 1526 281 140 359 O -ATOM 211 CB ARG A 55 -2.783 18.306 7.535 1.00 14.52 C -ANISOU 211 CB ARG A 55 1645 1971 1899 119 18 623 C -ATOM 212 CG ARG A 55 -3.222 16.899 7.414 1.00 15.30 C -ANISOU 212 CG ARG A 55 1641 1802 2368 268 212 -95 C -ATOM 213 CD ARG A 55 -3.404 16.378 8.873 1.00 23.96 C -ANISOU 213 CD ARG A 55 3099 2824 3180 -841 -1322 1593 C -ATOM 214 NE ARG A 55 -3.607 14.954 8.600 1.00 19.70 N -ANISOU 214 NE ARG A 55 1829 3095 2562 -378 -343 1251 N -ATOM 215 CZ ARG A 55 -4.843 14.466 8.471 1.00 15.14 C -ANISOU 215 CZ ARG A 55 1734 2531 1486 -395 224 717 C -ATOM 216 NH1 ARG A 55 -5.934 15.224 8.609 1.00 16.45 N -ANISOU 216 NH1 ARG A 55 1916 2931 1403 -298 140 492 N -ATOM 217 NH2 ARG A 55 -4.926 13.186 8.190 1.00 19.85 N -ANISOU 217 NH2 ARG A 55 2931 2544 2066 -294 370 658 N -ATOM 218 H ARG A 55 -1.455 17.957 5.415 1.00 14.66 H -ATOM 219 HA ARG A 55 -3.744 19.115 5.924 1.00 14.60 H -ATOM 220 HB2 ARG A 55 -1.869 18.306 7.858 1.00 17.42 H -ATOM 221 HB3 ARG A 55 -3.328 18.731 8.216 1.00 17.42 H -ATOM 222 HG2 ARG A 55 -4.059 16.844 6.927 1.00 18.35 H -ATOM 223 HG3 ARG A 55 -2.555 16.373 6.946 1.00 18.35 H -ATOM 224 HD2 ARG A 55 -2.614 16.533 9.414 1.00 28.75 H -ATOM 225 HD3 ARG A 55 -4.176 16.776 9.305 1.00 28.75 H -ATOM 226 HE ARG A 55 -2.929 14.431 8.523 1.00 23.64 H -ATOM 227 HH11 ARG A 55 -6.714 14.876 8.514 1.00 19.74 H -ATOM 228 HH12 ARG A 55 -5.855 16.060 8.793 1.00 19.74 H -ATOM 229 HH21 ARG A 55 -5.696 12.816 8.091 1.00 23.82 H -ATOM 230 HH22 ARG A 55 -4.210 12.717 8.106 1.00 23.82 H -ATOM 231 N SER A 56 -1.281 20.890 6.924 1.00 14.12 N -ANISOU 231 N SER A 56 1280 2027 2058 19 -187 305 N -ATOM 232 CA SER A 56 -0.951 22.229 7.342 1.00 15.49 C -ANISOU 232 CA SER A 56 1477 2173 2236 -77 -474 145 C -ATOM 233 C SER A 56 -1.420 23.252 6.311 1.00 13.79 C -ANISOU 233 C SER A 56 1211 1811 2216 -27 197 14 C -ATOM 234 O SER A 56 -1.889 24.324 6.667 1.00 14.90 O -ANISOU 234 O SER A 56 1715 2086 1860 127 -182 -301 O -ATOM 235 CB ASER A 56 0.571 22.309 7.531 0.50 17.74 C -ANISOU 235 CB ASER A 56 1648 2419 2673 -334 -456 455 C -ATOM 236 CB BSER A 56 0.557 22.369 7.583 0.50 18.13 C -ANISOU 236 CB BSER A 56 1752 2435 2703 -378 -607 457 C -ATOM 237 OG ASER A 56 0.810 23.598 8.048 0.50 21.38 O -ANISOU 237 OG ASER A 56 1784 2251 4087 -349 -1152 524 O -ATOM 238 OG BSER A 56 1.327 22.445 6.402 0.50 23.31 O -ANISOU 238 OG BSER A 56 1776 3456 3623 -511 24 840 O -ATOM 239 H SER A 56 -0.666 20.301 6.805 1.00 16.95 H -ATOM 240 HA SER A 56 -1.390 22.414 8.198 1.00 18.59 H -ATOM 241 HB2ASER A 56 0.876 21.629 8.151 0.50 21.29 H -ATOM 242 HB2BSER A 56 0.716 23.168 8.110 0.50 21.76 H -ATOM 243 HB3ASER A 56 1.029 22.189 6.685 0.50 21.29 H -ATOM 244 HB3BSER A 56 0.861 21.609 8.104 0.50 21.76 H -ATOM 245 HG ASER A 56 0.568 24.161 7.503 0.50 32.07 H -ATOM 246 HG BSER A 56 1.212 21.767 5.957 0.50 34.96 H -ATOM 247 N ALA A 57 -1.183 22.971 5.033 1.00 12.87 N -ANISOU 247 N ALA A 57 1140 1549 2202 -102 120 -73 N -ATOM 248 CA ALA A 57 -1.605 23.886 3.988 1.00 12.33 C -ANISOU 248 CA ALA A 57 1161 1248 2276 -213 371 24 C -ATOM 249 C ALA A 57 -3.105 24.061 3.975 1.00 10.61 C -ANISOU 249 C ALA A 57 1191 1223 1618 -76 288 99 C -ATOM 250 O ALA A 57 -3.673 25.164 3.848 1.00 10.92 O -ANISOU 250 O ALA A 57 1465 1227 1457 -54 265 -12 O -ATOM 251 CB ALA A 57 -1.084 23.336 2.652 1.00 14.05 C -ANISOU 251 CB ALA A 57 1523 1350 2467 37 1033 93 C -ATOM 252 H ALA A 57 -0.776 22.242 4.825 1.00 15.45 H -ATOM 253 HA ALA A 57 -1.189 24.758 4.150 1.00 14.80 H -ATOM 254 HB1 ALA A 57 -0.130 23.238 2.695 1.00 21.08 H -ATOM 255 HB2 ALA A 57 -1.311 23.944 1.945 1.00 21.08 H -ATOM 256 HB3 ALA A 57 -1.485 22.481 2.479 1.00 21.08 H -ATOM 257 N PHE A 58 -3.776 22.887 4.030 1.00 9.79 N -ANISOU 257 N PHE A 58 1043 1215 1459 5 340 37 N -ATOM 258 CA PHE A 58 -5.252 22.895 3.948 1.00 9.13 C -ANISOU 258 CA PHE A 58 1044 1113 1313 54 84 159 C -ATOM 259 C PHE A 58 -5.890 23.701 5.055 1.00 9.25 C -ANISOU 259 C PHE A 58 985 1245 1284 -48 109 160 C -ATOM 260 O PHE A 58 -6.925 24.356 4.880 1.00 9.85 O -ANISOU 260 O PHE A 58 1071 1258 1412 30 134 67 O -ATOM 261 CB PHE A 58 -5.666 21.411 3.942 1.00 10.06 C -ANISOU 261 CB PHE A 58 1076 1215 1531 -5 234 122 C -ATOM 262 CG PHE A 58 -7.107 21.102 3.609 1.00 9.27 C -ANISOU 262 CG PHE A 58 1040 963 1518 118 -15 40 C -ATOM 263 CD1 PHE A 58 -8.105 20.966 4.543 1.00 10.72 C -ANISOU 263 CD1 PHE A 58 1153 1108 1813 117 148 78 C -ATOM 264 CD2 PHE A 58 -7.464 20.905 2.291 1.00 11.09 C -ANISOU 264 CD2 PHE A 58 1255 1272 1686 151 219 -44 C -ATOM 265 CE1 PHE A 58 -9.381 20.583 4.185 1.00 10.92 C -ANISOU 265 CE1 PHE A 58 1121 1007 2019 164 54 75 C -ATOM 266 CE2 PHE A 58 -8.704 20.536 1.877 1.00 12.03 C -ANISOU 266 CE2 PHE A 58 1452 1313 1806 184 -294 -97 C -ATOM 267 CZ PHE A 58 -9.678 20.381 2.859 1.00 11.52 C -ANISOU 267 CZ PHE A 58 1238 1060 2081 139 -52 -75 C -ATOM 268 H PHE A 58 -3.349 22.146 4.112 1.00 11.74 H -ATOM 269 HA PHE A 58 -5.511 23.290 3.090 1.00 10.96 H -ATOM 270 HB2 PHE A 58 -5.104 20.944 3.304 1.00 12.07 H -ATOM 271 HB3 PHE A 58 -5.475 21.042 4.819 1.00 12.07 H -ATOM 272 HD1 PHE A 58 -7.916 21.136 5.438 1.00 12.87 H -ATOM 273 HD2 PHE A 58 -6.811 21.034 1.641 1.00 13.31 H -ATOM 274 HE1 PHE A 58 -10.034 20.463 4.836 1.00 13.10 H -ATOM 275 HE2 PHE A 58 -8.894 20.393 0.978 1.00 14.44 H -ATOM 276 HZ PHE A 58 -10.542 20.138 2.615 1.00 13.83 H -ATOM 277 N ALA A 59 -5.244 23.656 6.240 1.00 10.04 N -ANISOU 277 N ALA A 59 1149 1337 1331 0 -13 195 N -ATOM 278 CA ALA A 59 -5.744 24.329 7.395 1.00 10.25 C -ANISOU 278 CA ALA A 59 1247 1431 1215 -10 217 122 C -ATOM 279 C ALA A 59 -5.723 25.861 7.251 1.00 11.01 C -ANISOU 279 C ALA A 59 1270 1585 1328 -62 37 -16 C -ATOM 280 O ALA A 59 -6.357 26.577 8.032 1.00 12.39 O -ANISOU 280 O ALA A 59 1795 1582 1332 -71 201 -168 O -ATOM 281 CB ALA A 59 -4.972 23.872 8.630 1.00 13.23 C -ANISOU 281 CB ALA A 59 1727 1838 1461 116 3 53 C -ATOM 282 H ALA A 59 -4.511 23.211 6.300 1.00 12.05 H -ATOM 283 HA ALA A 59 -6.678 24.057 7.514 1.00 12.30 H -ATOM 284 HB1 ALA A 59 -5.005 22.914 8.692 1.00 19.84 H -ATOM 285 HB2 ALA A 59 -5.367 24.257 9.416 1.00 19.84 H -ATOM 286 HB3 ALA A 59 -4.057 24.156 8.559 1.00 19.84 H -ATOM 287 N ASN A 60 -4.988 26.375 6.256 1.00 10.39 N -ANISOU 287 N ASN A 60 1158 1370 1421 -125 1 -64 N -ATOM 288 CA ASN A 60 -4.994 27.808 5.959 1.00 10.37 C -ANISOU 288 CA ASN A 60 1303 1213 1423 -46 82 -59 C -ATOM 289 C ASN A 60 -6.159 28.264 5.073 1.00 10.26 C -ANISOU 289 C ASN A 60 1287 1208 1404 -162 198 -65 C -ATOM 290 O ASN A 60 -6.373 29.467 4.960 1.00 11.80 O -ANISOU 290 O ASN A 60 1419 1175 1888 -94 -80 -110 O -ATOM 291 CB ASN A 60 -3.666 28.243 5.304 1.00 12.22 C -ANISOU 291 CB ASN A 60 1397 1597 1649 -360 -46 -7 C -ATOM 292 CG ASN A 60 -2.454 28.172 6.214 1.00 13.56 C -ANISOU 292 CG ASN A 60 1490 2031 1632 -382 -57 491 C -ATOM 293 OD1 ASN A 60 -2.585 28.077 7.426 1.00 15.90 O -ANISOU 293 OD1 ASN A 60 1960 2319 1763 -584 -318 34 O -ATOM 294 ND2 ASN A 60 -1.230 28.311 5.673 1.00 18.68 N -ANISOU 294 ND2 ASN A 60 1714 3606 1779 -654 -222 -148 N -ATOM 295 H ASN A 60 -4.501 25.850 5.781 1.00 12.47 H -ATOM 296 HA ASN A 60 -5.071 28.284 6.812 1.00 12.44 H -ATOM 297 HB2 ASN A 60 -3.504 27.681 4.531 1.00 14.66 H -ATOM 298 HB3 ASN A 60 -3.761 29.155 4.989 1.00 14.66 H -ATOM 299 HD21 ASN A 60 -0.536 28.333 6.180 1.00 22.42 H -ATOM 300 HD22 ASN A 60 -1.142 28.377 4.820 1.00 22.42 H -ATOM 301 N LEU A 61 -6.887 27.345 4.495 1.00 9.60 N -ANISOU 301 N LEU A 61 1116 1023 1510 92 99 16 N -ATOM 302 CA LEU A 61 -8.007 27.710 3.663 1.00 9.74 C -ANISOU 302 CA LEU A 61 1120 1127 1454 -90 74 153 C -ATOM 303 C LEU A 61 -9.164 28.163 4.527 1.00 9.32 C -ANISOU 303 C LEU A 61 1153 1143 1247 -84 63 8 C -ATOM 304 O LEU A 61 -9.261 27.805 5.720 1.00 9.59 O -ANISOU 304 O LEU A 61 1189 1218 1237 -36 45 -46 O -ATOM 305 CB LEU A 61 -8.413 26.529 2.780 1.00 9.79 C -ANISOU 305 CB LEU A 61 1199 1110 1411 60 104 82 C -ATOM 306 CG LEU A 61 -7.357 25.989 1.846 1.00 10.35 C -ANISOU 306 CG LEU A 61 1164 1396 1372 47 111 -70 C -ATOM 307 CD1 LEU A 61 -7.851 24.720 1.202 1.00 12.71 C -ANISOU 307 CD1 LEU A 61 1557 1379 1894 71 280 -278 C -ATOM 308 CD2 LEU A 61 -6.996 27.006 0.785 1.00 12.89 C -ANISOU 308 CD2 LEU A 61 1643 1696 1558 -42 420 308 C -ATOM 309 H LEU A 61 -6.696 26.515 4.612 1.00 11.53 H -ATOM 310 HA LEU A 61 -7.737 28.454 3.086 1.00 11.69 H -ATOM 311 HB2 LEU A 61 -8.704 25.806 3.358 1.00 11.75 H -ATOM 312 HB3 LEU A 61 -9.178 26.799 2.248 1.00 11.75 H -ATOM 313 HG LEU A 61 -6.554 25.782 2.368 1.00 12.42 H -ATOM 314 HD11 LEU A 61 -7.178 24.381 0.607 1.00 19.07 H -ATOM 315 HD12 LEU A 61 -8.652 24.904 0.707 1.00 19.07 H -ATOM 316 HD13 LEU A 61 -8.036 24.067 1.881 1.00 19.07 H -ATOM 317 HD21 LEU A 61 -6.323 26.640 0.207 1.00 19.34 H -ATOM 318 HD22 LEU A 61 -6.659 27.801 1.206 1.00 19.34 H -ATOM 319 HD23 LEU A 61 -7.777 27.223 0.271 1.00 19.34 H -ATOM 320 N PRO A 62 -10.115 28.916 3.990 1.00 9.74 N -ANISOU 320 N PRO A 62 1322 1080 1300 19 143 29 N -ATOM 321 CA PRO A 62 -11.336 29.283 4.776 1.00 10.34 C -ANISOU 321 CA PRO A 62 1318 1057 1553 61 12 -51 C -ATOM 322 C PRO A 62 -12.003 28.053 5.327 1.00 9.20 C -ANISOU 322 C PRO A 62 1122 1027 1346 28 0 -71 C -ATOM 323 O PRO A 62 -12.008 26.973 4.692 1.00 9.21 O -ANISOU 323 O PRO A 62 1202 996 1302 58 66 -72 O -ATOM 324 CB PRO A 62 -12.232 30.000 3.749 1.00 11.24 C -ANISOU 324 CB PRO A 62 1419 1141 1710 144 -166 83 C -ATOM 325 CG PRO A 62 -11.268 30.542 2.728 1.00 12.26 C -ANISOU 325 CG PRO A 62 1655 1333 1669 107 -169 53 C -ATOM 326 CD PRO A 62 -10.183 29.493 2.629 1.00 11.33 C -ANISOU 326 CD PRO A 62 1815 1061 1430 35 77 81 C -ATOM 327 HA PRO A 62 -11.099 29.895 5.504 1.00 12.41 H -ATOM 328 HB2 PRO A 62 -12.855 29.379 3.340 1.00 13.49 H -ATOM 329 HB3 PRO A 62 -12.732 30.718 4.168 1.00 13.49 H -ATOM 330 HG2 PRO A 62 -11.707 30.666 1.872 1.00 14.71 H -ATOM 331 HG3 PRO A 62 -10.901 31.392 3.018 1.00 14.71 H -ATOM 332 HD2 PRO A 62 -10.415 28.815 1.976 1.00 13.60 H -ATOM 333 HD3 PRO A 62 -9.335 29.894 2.380 1.00 13.60 H -ATOM 334 N LEU A 63 -12.592 28.155 6.489 1.00 9.50 N -ANISOU 334 N LEU A 63 1233 1016 1360 7 23 -171 N -ATOM 335 CA LEU A 63 -13.206 26.991 7.099 1.00 9.47 C -ANISOU 335 CA LEU A 63 1162 1123 1311 39 33 -145 C -ATOM 336 C LEU A 63 -14.300 26.401 6.233 1.00 8.79 C -ANISOU 336 C LEU A 63 1197 925 1217 94 5 -109 C -ATOM 337 O LEU A 63 -14.426 25.176 6.137 1.00 9.47 O -ANISOU 337 O LEU A 63 1129 1183 1288 63 27 -83 O -ATOM 338 CB LEU A 63 -13.751 27.296 8.492 1.00 10.54 C -ANISOU 338 CB LEU A 63 1224 1403 1379 -116 188 -245 C -ATOM 339 CG LEU A 63 -12.724 27.848 9.475 1.00 12.34 C -ANISOU 339 CG LEU A 63 1553 1831 1304 -257 87 -227 C -ATOM 340 CD1 LEU A 63 -13.275 27.925 10.892 1.00 13.08 C -ANISOU 340 CD1 LEU A 63 1836 1835 1300 -57 243 -254 C -ATOM 341 CD2 LEU A 63 -11.427 27.034 9.480 1.00 16.11 C -ANISOU 341 CD2 LEU A 63 1718 2739 1664 392 -125 -155 C -ATOM 342 H LEU A 63 -12.616 28.914 6.892 1.00 11.40 H -ATOM 343 HA LEU A 63 -12.509 26.308 7.199 1.00 11.36 H -ATOM 344 HB2 LEU A 63 -14.473 27.938 8.406 1.00 12.65 H -ATOM 345 HB3 LEU A 63 -14.126 26.482 8.862 1.00 12.65 H -ATOM 346 HG LEU A 63 -12.502 28.760 9.192 1.00 14.81 H -ATOM 347 HD11 LEU A 63 -12.602 28.276 11.478 1.00 19.63 H -ATOM 348 HD12 LEU A 63 -13.529 27.047 11.184 1.00 19.63 H -ATOM 349 HD13 LEU A 63 -14.043 28.502 10.905 1.00 19.63 H -ATOM 350 HD21 LEU A 63 -11.074 26.989 8.588 1.00 24.16 H -ATOM 351 HD22 LEU A 63 -11.607 26.147 9.799 1.00 24.16 H -ATOM 352 HD23 LEU A 63 -10.786 27.457 10.056 1.00 24.16 H -ATOM 353 N TRP A 64 -15.143 27.213 5.632 1.00 9.45 N -ANISOU 353 N TRP A 64 1157 1017 1415 281 19 -170 N -ATOM 354 CA TRP A 64 -16.208 26.687 4.791 1.00 10.50 C -ANISOU 354 CA TRP A 64 1251 1174 1565 337 -234 -281 C -ATOM 355 C TRP A 64 -15.626 25.944 3.609 1.00 10.21 C -ANISOU 355 C TRP A 64 1136 1250 1493 300 -270 -203 C -ATOM 356 O TRP A 64 -16.223 24.978 3.104 1.00 11.74 O -ANISOU 356 O TRP A 64 1237 1384 1841 263 -192 -567 O -ATOM 357 CB ATRP A 64 -17.203 27.740 4.298 0.50 10.00 C -ANISOU 357 CB ATRP A 64 758 1344 1697 216 177 -292 C -ATOM 358 CB BTRP A 64 -17.069 27.881 4.303 0.50 12.24 C -ANISOU 358 CB BTRP A 64 1423 1068 2159 304 -501 -381 C -ATOM 359 CG ATRP A 64 -16.495 28.722 3.432 0.50 10.54 C -ANISOU 359 CG ATRP A 64 1228 877 1902 267 66 -52 C -ATOM 360 CG BTRP A 64 -18.028 28.187 5.428 0.50 15.02 C -ANISOU 360 CG BTRP A 64 1235 1675 2798 614 -420 -576 C -ATOM 361 CD1ATRP A 64 -15.961 29.930 3.767 0.50 12.24 C -ANISOU 361 CD1ATRP A 64 1351 1154 2145 198 -288 -85 C -ATOM 362 CD1BTRP A 64 -17.804 29.051 6.459 0.50 19.11 C -ANISOU 362 CD1BTRP A 64 1224 3192 2846 464 -376 -1160 C -ATOM 363 CD2ATRP A 64 -16.261 28.553 2.031 0.50 10.15 C -ANISOU 363 CD2ATRP A 64 903 1134 1820 286 -114 184 C -ATOM 364 CD2BTRP A 64 -19.325 27.637 5.647 0.50 16.49 C -ANISOU 364 CD2BTRP A 64 1252 1686 3327 648 -190 -651 C -ATOM 365 NE1ATRP A 64 -15.392 30.575 2.723 0.50 13.40 N -ANISOU 365 NE1ATRP A 64 1472 1382 2237 -404 -1261 843 N -ATOM 366 NE1BTRP A 64 -18.873 29.082 7.298 0.50 20.84 N -ANISOU 366 NE1BTRP A 64 1764 3141 3013 204 35 -1154 N -ATOM 367 CE2ATRP A 64 -15.569 29.707 1.620 0.50 10.95 C -ANISOU 367 CE2ATRP A 64 625 1415 2123 44 -219 509 C -ATOM 368 CE2BTRP A 64 -19.833 28.219 6.824 0.50 20.54 C -ANISOU 368 CE2BTRP A 64 2323 2747 2733 -406 172 -581 C -ATOM 369 CE3ATRP A 64 -16.576 27.519 1.130 0.50 9.52 C -ANISOU 369 CE3ATRP A 64 884 1031 1703 323 -218 281 C -ATOM 370 CE3BTRP A 64 -20.111 26.717 4.955 0.50 14.93 C -ANISOU 370 CE3BTRP A 64 1620 1916 2135 92 -414 259 C -ATOM 371 CZ2ATRP A 64 -15.175 29.851 0.272 0.50 12.61 C -ANISOU 371 CZ2ATRP A 64 798 1673 2320 393 -54 593 C -ATOM 372 CZ2BTRP A 64 -21.095 27.896 7.319 0.50 21.90 C -ANISOU 372 CZ2BTRP A 64 2083 2571 3666 14 508 -1130 C -ATOM 373 CZ3ATRP A 64 -16.177 27.684 -0.188 0.50 11.77 C -ANISOU 373 CZ3ATRP A 64 935 1857 1678 315 -182 419 C -ATOM 374 CZ3BTRP A 64 -21.357 26.393 5.442 0.50 18.44 C -ANISOU 374 CZ3BTRP A 64 1860 2256 2890 -15 -22 -211 C -ATOM 375 CH2ATRP A 64 -15.491 28.839 -0.591 0.50 12.90 C -ANISOU 375 CH2ATRP A 64 1109 1921 1870 340 -155 626 C -ATOM 376 CH2BTRP A 64 -21.840 26.983 6.613 0.50 21.77 C -ANISOU 376 CH2BTRP A 64 2157 2201 3914 -136 552 -904 C -ATOM 377 H TRP A 64 -15.064 28.063 5.738 1.00 11.34 H -ATOM 378 HA TRP A 64 -16.710 26.038 5.327 1.00 12.60 H -ATOM 379 HB2ATRP A 64 -17.914 27.311 3.796 0.50 12.00 H -ATOM 380 HB2BTRP A 64 -16.509 28.650 4.114 0.50 14.69 H -ATOM 381 HB3ATRP A 64 -17.600 28.198 5.056 0.50 12.00 H -ATOM 382 HB3BTRP A 64 -17.555 27.643 3.498 0.50 14.69 H -ATOM 383 HD1ATRP A 64 -15.985 30.277 4.629 0.50 14.69 H -ATOM 384 HD1BTRP A 64 -17.027 29.549 6.573 0.50 22.94 H -ATOM 385 HE1ATRP A 64 -15.007 31.344 2.728 0.50 16.08 H -ATOM 386 HE1BTRP A 64 -18.939 29.562 8.009 0.50 25.01 H -ATOM 387 HE3ATRP A 64 -17.008 26.808 1.338 0.50 11.42 H -ATOM 388 HE3BTRP A 64 -19.794 26.323 4.170 0.50 17.92 H -ATOM 389 HZ2ATRP A 64 -14.704 30.687 0.053 0.50 15.13 H -ATOM 390 HZ2BTRP A 64 -21.376 28.311 8.114 0.50 26.28 H -ATOM 391 HZ3ATRP A 64 -16.321 27.149 -0.891 0.50 14.09 H -ATOM 392 HZ3BTRP A 64 -21.922 25.805 5.041 0.50 22.13 H -ATOM 393 HH2ATRP A 64 -15.193 29.066 -1.491 0.50 15.48 H -ATOM 394 HH2BTRP A 64 -22.669 26.795 6.981 0.50 26.12 H -ATOM 395 N LYS A 65 -14.485 26.386 3.133 1.00 9.91 N -ANISOU 395 N LYS A 65 1257 1031 1478 421 -278 -192 N -ATOM 396 CA LYS A 65 -13.841 25.745 1.965 1.00 10.39 C -ANISOU 396 CA LYS A 65 1422 1317 1207 397 -194 -36 C -ATOM 397 C LYS A 65 -13.236 24.415 2.342 1.00 9.37 C -ANISOU 397 C LYS A 65 1192 1070 1300 327 -54 -219 C -ATOM 398 O LYS A 65 -13.320 23.453 1.598 1.00 10.28 O -ANISOU 398 O LYS A 65 1259 1231 1415 230 -144 -317 O -ATOM 399 CB LYS A 65 -12.803 26.650 1.350 1.00 12.15 C -ANISOU 399 CB LYS A 65 2038 1167 1409 603 41 -6 C -ATOM 400 CG LYS A 65 -12.317 26.139 0.009 1.00 17.32 C -ANISOU 400 CG LYS A 65 3271 1407 1904 -199 788 -204 C -ATOM 401 CD LYS A 65 -11.808 27.209 -0.899 1.00 17.24 C -ANISOU 401 CD LYS A 65 2257 2202 2091 -137 403 238 C -ATOM 402 CE LYS A 65 -11.755 26.741 -2.342 1.00 16.79 C -ANISOU 402 CE LYS A 65 1676 2818 1886 351 176 450 C -ATOM 403 NZ LYS A 65 -11.214 27.823 -3.173 1.00 19.16 N -ANISOU 403 NZ LYS A 65 1601 3338 2339 124 118 1032 N -ATOM 404 H LYS A 65 -14.104 27.061 3.507 1.00 11.89 H -ATOM 405 HA LYS A 65 -14.534 25.581 1.292 1.00 12.46 H -ATOM 406 HB2 LYS A 65 -13.181 27.536 1.235 1.00 14.58 H -ATOM 407 HB3 LYS A 65 -12.048 26.725 1.954 1.00 14.58 H -ATOM 408 HG2 LYS A 65 -11.609 25.493 0.159 1.00 20.79 H -ATOM 409 HG3 LYS A 65 -13.048 25.677 -0.432 1.00 20.79 H -ATOM 410 HD2 LYS A 65 -12.385 27.985 -0.835 1.00 20.69 H -ATOM 411 HD3 LYS A 65 -10.919 27.473 -0.615 1.00 20.69 H -ATOM 412 HE2 LYS A 65 -11.190 25.956 -2.414 1.00 20.15 H -ATOM 413 HE3 LYS A 65 -12.646 26.506 -2.646 1.00 20.15 H -ATOM 414 HZ1 LYS A 65 -11.185 27.558 -4.022 1.00 28.73 H -ATOM 415 HZ2 LYS A 65 -10.393 28.026 -2.897 1.00 28.73 H -ATOM 416 HZ3 LYS A 65 -11.737 28.540 -3.103 1.00 28.73 H -ATOM 417 N GLN A 66 -12.615 24.338 3.537 1.00 9.21 N -ANISOU 417 N GLN A 66 1172 1004 1324 142 -141 -91 N -ATOM 418 CA GLN A 66 -12.147 23.037 4.030 1.00 8.51 C -ANISOU 418 CA GLN A 66 902 991 1340 236 -36 -89 C -ATOM 419 C GLN A 66 -13.313 22.060 4.108 1.00 9.44 C -ANISOU 419 C GLN A 66 930 1113 1544 73 -3 -66 C -ATOM 420 O GLN A 66 -13.195 20.913 3.666 1.00 10.29 O -ANISOU 420 O GLN A 66 1113 956 1840 203 -153 -254 O -ATOM 421 CB GLN A 66 -11.539 23.190 5.397 1.00 8.91 C -ANISOU 421 CB GLN A 66 988 905 1492 81 -13 -70 C -ATOM 422 CG GLN A 66 -10.267 24.035 5.448 1.00 8.92 C -ANISOU 422 CG GLN A 66 1010 1091 1288 155 -10 0 C -ATOM 423 CD GLN A 66 -9.719 24.140 6.844 1.00 10.08 C -ANISOU 423 CD GLN A 66 1155 1269 1407 222 -131 36 C -ATOM 424 OE1 GLN A 66 -9.660 23.152 7.574 1.00 11.52 O -ANISOU 424 OE1 GLN A 66 1542 1347 1490 -44 -339 69 O -ATOM 425 NE2 GLN A 66 -9.276 25.342 7.220 1.00 10.66 N -ANISOU 425 NE2 GLN A 66 1355 1280 1417 148 -75 -95 N -ATOM 426 H GLN A 66 -12.493 25.048 4.007 1.00 11.06 H -ATOM 427 HA GLN A 66 -11.471 22.684 3.415 1.00 10.21 H -ATOM 428 HB2 GLN A 66 -12.199 23.590 5.985 1.00 10.69 H -ATOM 429 HB3 GLN A 66 -11.336 22.307 5.744 1.00 10.69 H -ATOM 430 HG2 GLN A 66 -9.597 23.639 4.870 1.00 10.70 H -ATOM 431 HG3 GLN A 66 -10.462 24.925 5.113 1.00 10.70 H -ATOM 432 HE21 GLN A 66 -8.932 25.449 8.001 1.00 12.80 H -ATOM 433 HE22 GLN A 66 -9.335 26.010 6.681 1.00 12.80 H -ATOM 434 N GLN A 67 -14.454 22.502 4.641 1.00 9.84 N -ANISOU 434 N GLN A 67 1092 951 1698 72 -12 -248 N -ATOM 435 CA GLN A 67 -15.624 21.639 4.734 1.00 11.02 C -ANISOU 435 CA GLN A 67 1153 1201 1832 -100 22 -298 C -ATOM 436 C GLN A 67 -16.060 21.194 3.342 1.00 11.50 C -ANISOU 436 C GLN A 67 977 1255 2139 287 -109 -448 C -ATOM 437 O GLN A 67 -16.327 20.021 3.104 1.00 13.37 O -ANISOU 437 O GLN A 67 1141 1391 2547 67 18 -781 O -ATOM 438 CB GLN A 67 -16.766 22.289 5.513 1.00 11.32 C -ANISOU 438 CB GLN A 67 1136 1338 1829 -113 143 -240 C -ATOM 439 CG GLN A 67 -17.964 21.373 5.639 1.00 12.17 C -ANISOU 439 CG GLN A 67 1260 1527 1838 -129 65 -54 C -ATOM 440 CD GLN A 67 -19.186 22.000 6.291 1.00 13.54 C -ANISOU 440 CD GLN A 67 1319 1648 2180 -49 253 127 C -ATOM 441 OE1 GLN A 67 -19.611 23.084 5.886 1.00 14.64 O -ANISOU 441 OE1 GLN A 67 1524 1811 2226 193 362 -86 O -ATOM 442 NE2 GLN A 67 -19.738 21.339 7.291 1.00 18.34 N -ANISOU 442 NE2 GLN A 67 1961 2772 2235 495 679 522 N -ATOM 443 H GLN A 67 -14.500 23.309 4.934 1.00 11.81 H -ATOM 444 HA GLN A 67 -15.355 20.835 5.226 1.00 13.22 H -ATOM 445 HB2 GLN A 67 -16.453 22.527 6.399 1.00 13.59 H -ATOM 446 HB3 GLN A 67 -17.035 23.105 5.063 1.00 13.59 H -ATOM 447 HG2 GLN A 67 -18.211 21.065 4.753 1.00 14.61 H -ATOM 448 HG3 GLN A 67 -17.704 20.595 6.156 1.00 14.61 H -ATOM 449 HE21 GLN A 67 -20.427 21.662 7.692 1.00 22.01 H -ATOM 450 HE22 GLN A 67 -19.409 20.585 7.542 1.00 22.01 H -ATOM 451 N HIS A 68 -16.173 22.129 2.419 1.00 11.54 N -ANISOU 451 N HIS A 68 987 1407 1992 288 -327 -488 N -ATOM 452 CA HIS A 68 -16.575 21.829 1.051 1.00 13.65 C -ANISOU 452 CA HIS A 68 1560 1374 2251 724 -785 -718 C -ATOM 453 C HIS A 68 -15.657 20.826 0.388 1.00 11.36 C -ANISOU 453 C HIS A 68 1363 1325 1628 374 -600 -348 C -ATOM 454 O HIS A 68 -16.107 19.875 -0.232 1.00 12.89 O -ANISOU 454 O HIS A 68 1389 1353 2157 511 -766 -602 O -ATOM 455 CB AHIS A 68 -16.497 23.122 0.219 0.50 14.97 C -ANISOU 455 CB AHIS A 68 1948 1673 2067 1022 -1107 -614 C -ATOM 456 CB BHIS A 68 -16.707 23.133 0.264 0.50 16.44 C -ANISOU 456 CB BHIS A 68 2442 1494 2311 1067 -1071 -689 C -ATOM 457 CG AHIS A 68 -16.359 23.114 -1.272 0.50 13.66 C -ANISOU 457 CG AHIS A 68 1432 1562 2197 1045 -705 -415 C -ATOM 458 CG BHIS A 68 -17.493 22.690 -0.942 0.50 12.54 C -ANISOU 458 CG BHIS A 68 1069 1816 1880 914 -450 -211 C -ATOM 459 ND1AHIS A 68 -15.365 23.469 -2.137 0.50 15.94 N -ANISOU 459 ND1AHIS A 68 2235 1424 2396 563 -716 -269 N -ATOM 460 ND1BHIS A 68 -17.093 23.010 -2.214 0.50 13.78 N -ANISOU 460 ND1BHIS A 68 1672 1535 2030 794 47 -116 N -ATOM 461 CD2AHIS A 68 -17.324 22.633 -2.112 0.50 14.48 C -ANISOU 461 CD2AHIS A 68 2129 1731 1642 544 -748 77 C -ATOM 462 CD2BHIS A 68 -18.570 21.920 -1.103 0.50 12.31 C -ANISOU 462 CD2BHIS A 68 1563 1684 1430 630 -174 6 C -ATOM 463 CE1AHIS A 68 -15.662 23.286 -3.405 0.50 14.61 C -ANISOU 463 CE1AHIS A 68 2053 1287 2209 660 -525 -192 C -ATOM 464 CE1BHIS A 68 -17.963 22.488 -3.057 0.50 13.08 C -ANISOU 464 CE1BHIS A 68 1673 1828 1468 745 -290 222 C -ATOM 465 NE2AHIS A 68 -16.880 22.778 -3.393 0.50 15.16 N -ANISOU 465 NE2AHIS A 68 2518 1492 1749 260 -544 -76 N -ATOM 466 NE2BHIS A 68 -18.914 21.795 -2.396 0.50 15.49 N -ANISOU 466 NE2BHIS A 68 2114 2086 1687 450 -305 -219 N -ATOM 467 H HIS A 68 -16.002 22.945 2.632 1.00 13.85 H -ATOM 468 HA HIS A 68 -17.494 21.489 1.045 1.00 16.37 H -ATOM 469 HB2AHIS A 68 -17.296 23.633 0.422 0.50 17.96 H -ATOM 470 HB2BHIS A 68 -17.188 23.805 0.772 0.50 19.73 H -ATOM 471 HB3AHIS A 68 -15.747 23.631 0.565 0.50 17.96 H -ATOM 472 HB3BHIS A 68 -15.839 23.483 0.011 0.50 19.73 H -ATOM 473 HD1AHIS A 68 -14.609 23.785 -1.875 0.50 19.12 H -ATOM 474 HD1BHIS A 68 -16.397 23.469 -2.425 0.50 16.54 H -ATOM 475 HD2AHIS A 68 -18.141 22.270 -1.855 0.50 17.38 H -ATOM 476 HD2BHIS A 68 -19.029 21.517 -0.402 0.50 14.77 H -ATOM 477 HE1AHIS A 68 -15.132 23.473 -4.146 0.50 17.53 H -ATOM 478 HE1BHIS A 68 -17.926 22.585 -3.981 0.50 15.70 H -ATOM 479 N LEU A 69 -14.352 21.051 0.488 1.00 10.74 N -ANISOU 479 N LEU A 69 1380 1100 1599 438 -412 -356 N -ATOM 480 CA LEU A 69 -13.421 20.190 -0.208 1.00 11.10 C -ANISOU 480 CA LEU A 69 1497 1113 1607 479 -336 -308 C -ATOM 481 C LEU A 69 -13.465 18.791 0.349 1.00 10.64 C -ANISOU 481 C LEU A 69 1198 1148 1697 380 -370 -260 C -ATOM 482 O LEU A 69 -13.356 17.799 -0.399 1.00 11.34 O -ANISOU 482 O LEU A 69 1473 1140 1694 359 -356 -380 O -ATOM 483 CB LEU A 69 -11.991 20.784 -0.171 1.00 11.79 C -ANISOU 483 CB LEU A 69 1590 1336 1554 225 12 -257 C -ATOM 484 CG LEU A 69 -11.766 22.081 -0.982 1.00 13.93 C -ANISOU 484 CG LEU A 69 2426 1371 1495 395 72 -172 C -ATOM 485 CD1 LEU A 69 -10.417 22.707 -0.635 1.00 16.40 C -ANISOU 485 CD1 LEU A 69 2296 1351 2584 24 679 -89 C -ATOM 486 CD2 LEU A 69 -11.919 21.875 -2.459 1.00 19.45 C -ANISOU 486 CD2 LEU A 69 4112 1824 1454 440 304 7 C -ATOM 487 H LEU A 69 -14.062 21.705 0.965 1.00 12.88 H -ATOM 488 HA LEU A 69 -13.700 20.146 -1.146 1.00 13.32 H -ATOM 489 HB2 LEU A 69 -11.760 20.962 0.754 1.00 14.15 H -ATOM 490 HB3 LEU A 69 -11.375 20.111 -0.499 1.00 14.15 H -ATOM 491 HG LEU A 69 -12.459 22.717 -0.707 1.00 16.71 H -ATOM 492 HD11 LEU A 69 -10.351 22.819 0.316 1.00 24.60 H -ATOM 493 HD12 LEU A 69 -10.341 23.563 -1.064 1.00 24.60 H -ATOM 494 HD13 LEU A 69 -9.710 22.133 -0.939 1.00 24.60 H -ATOM 495 HD21 LEU A 69 -12.777 21.484 -2.640 1.00 29.17 H -ATOM 496 HD22 LEU A 69 -11.227 21.289 -2.773 1.00 29.17 H -ATOM 497 HD23 LEU A 69 -11.851 22.720 -2.908 1.00 29.17 H -ATOM 498 N LYS A 70 -13.601 18.672 1.652 1.00 10.01 N -ANISOU 498 N LYS A 70 965 1097 1741 251 -367 -314 N -ATOM 499 CA LYS A 70 -13.729 17.362 2.262 1.00 10.62 C -ANISOU 499 CA LYS A 70 1109 1159 1765 224 -148 -232 C -ATOM 500 C LYS A 70 -15.025 16.662 1.829 1.00 10.96 C -ANISOU 500 C LYS A 70 1261 1123 1780 122 -189 -243 C -ATOM 501 O LYS A 70 -15.037 15.495 1.424 1.00 12.56 O -ANISOU 501 O LYS A 70 1325 967 2479 135 -193 -441 O -ATOM 502 CB LYS A 70 -13.639 17.415 3.777 1.00 12.59 C -ANISOU 502 CB LYS A 70 1975 962 1846 -168 -293 -109 C -ATOM 503 CG LYS A 70 -12.235 17.727 4.232 1.00 13.98 C -ANISOU 503 CG LYS A 70 1868 1529 1915 8 -230 -256 C -ATOM 504 CD LYS A 70 -12.073 17.606 5.705 1.00 17.69 C -ANISOU 504 CD LYS A 70 2492 2172 2057 111 -376 -365 C -ATOM 505 CE LYS A 70 -10.973 16.780 6.229 1.00 26.68 C -ANISOU 505 CE LYS A 70 2324 4636 3177 331 -639 927 C -ATOM 506 NZ LYS A 70 -10.787 17.210 7.642 1.00 52.52 N -ANISOU 506 NZ LYS A 70 8506 9051 2399 -4612 -2455 2598 N -ATOM 507 H LYS A 70 -13.615 19.375 2.146 1.00 12.01 H -ATOM 508 HA LYS A 70 -12.981 16.816 1.943 1.00 12.74 H -ATOM 509 HB2 LYS A 70 -14.244 18.096 4.112 1.00 15.11 H -ATOM 510 HB3 LYS A 70 -13.914 16.562 4.146 1.00 15.11 H -ATOM 511 HG2 LYS A 70 -11.617 17.121 3.794 1.00 16.78 H -ATOM 512 HG3 LYS A 70 -12.007 18.631 3.962 1.00 16.78 H -ATOM 513 HD2 LYS A 70 -11.967 18.500 6.064 1.00 21.23 H -ATOM 514 HD3 LYS A 70 -12.903 17.252 6.063 1.00 21.23 H -ATOM 515 HE2 LYS A 70 -11.201 15.839 6.185 1.00 32.02 H -ATOM 516 HE3 LYS A 70 -10.162 16.928 5.717 1.00 32.02 H -ATOM 517 HZ1 LYS A 70 -10.127 16.739 8.010 1.00 78.78 H -ATOM 518 HZ2 LYS A 70 -11.540 17.071 8.095 1.00 78.78 H -ATOM 519 HZ3 LYS A 70 -10.582 18.075 7.664 1.00 78.78 H -ATOM 520 N LYS A 71 -16.152 17.368 1.871 1.00 12.18 N -ANISOU 520 N LYS A 71 1194 1163 2272 195 -105 -553 N -ATOM 521 CA LYS A 71 -17.421 16.759 1.466 1.00 14.09 C -ANISOU 521 CA LYS A 71 1272 1518 2565 80 -393 -760 C -ATOM 522 C LYS A 71 -17.394 16.353 -0.012 1.00 13.17 C -ANISOU 522 C LYS A 71 1215 1427 2359 205 -412 -585 C -ATOM 523 O LYS A 71 -17.958 15.323 -0.358 1.00 14.96 O -ANISOU 523 O LYS A 71 1479 1470 2733 188 -608 -664 O -ATOM 524 CB LYS A 71 -18.576 17.694 1.832 1.00 16.67 C -ANISOU 524 CB LYS A 71 1004 2014 3318 70 -139 -989 C -ATOM 525 CG LYS A 71 -18.752 17.719 3.380 1.00 20.57 C -ANISOU 525 CG LYS A 71 1847 2561 3409 223 -66 -1386 C -ATOM 526 CD LYS A 71 -19.956 18.416 3.933 1.00 24.81 C -ANISOU 526 CD LYS A 71 2155 2928 4345 192 511 -1444 C -ATOM 527 CE LYS A 71 -20.269 18.227 5.410 1.00 26.14 C -ANISOU 527 CE LYS A 71 2217 3367 4348 -105 564 -1706 C -ATOM 528 NZ LYS A 71 -21.650 18.772 5.665 1.00 24.54 N -ANISOU 528 NZ LYS A 71 1936 3432 3956 362 470 1306 N -ATOM 529 H LYS A 71 -16.135 18.185 2.137 1.00 14.62 H -ATOM 530 HA LYS A 71 -17.531 15.939 1.991 1.00 16.91 H -ATOM 531 HB2 LYS A 71 -18.389 18.589 1.509 1.00 20.01 H -ATOM 532 HB3 LYS A 71 -19.394 17.384 1.414 1.00 20.01 H -ATOM 533 HG2 LYS A 71 -18.769 16.801 3.693 1.00 24.69 H -ATOM 534 HG3 LYS A 71 -17.964 18.136 3.762 1.00 24.69 H -ATOM 535 HD2 LYS A 71 -19.850 19.366 3.771 1.00 29.78 H -ATOM 536 HD3 LYS A 71 -20.729 18.123 3.425 1.00 29.78 H -ATOM 537 HE2 LYS A 71 -20.234 17.285 5.641 1.00 31.37 H -ATOM 538 HE3 LYS A 71 -19.618 18.700 5.952 1.00 31.37 H -ATOM 539 HZ1 LYS A 71 -21.853 18.674 6.526 1.00 36.81 H -ATOM 540 HZ2 LYS A 71 -22.240 18.328 5.169 1.00 36.81 H -ATOM 541 HZ3 LYS A 71 -21.672 19.635 5.452 1.00 36.81 H -ATOM 542 N GLU A 72 -16.796 17.159 -0.860 1.00 13.47 N -ANISOU 542 N GLU A 72 1455 1285 2377 427 -622 -583 N -ATOM 543 CA GLU A 72 -16.701 16.806 -2.262 1.00 14.94 C -ANISOU 543 CA GLU A 72 2084 1485 2106 355 -868 -515 C -ATOM 544 C GLU A 72 -15.959 15.495 -2.475 1.00 13.89 C -ANISOU 544 C GLU A 72 1839 1248 2190 208 -532 -510 C -ATOM 545 O GLU A 72 -16.239 14.825 -3.474 1.00 17.05 O -ANISOU 545 O GLU A 72 2630 1464 2385 290 -946 -652 O -ATOM 546 CB GLU A 72 -16.025 17.916 -3.064 1.00 16.23 C -ANISOU 546 CB GLU A 72 2047 1439 2681 139 -418 -537 C -ATOM 547 CG GLU A 72 -16.872 19.144 -3.377 1.00 21.33 C -ANISOU 547 CG GLU A 72 2861 1681 3562 301 -1494 -337 C -ATOM 548 CD GLU A 72 -18.054 18.817 -4.263 1.00 25.01 C -ANISOU 548 CD GLU A 72 3141 2525 3835 682 -1787 -1316 C -ATOM 549 OE1 GLU A 72 -19.258 19.050 -3.887 1.00 29.61 O -ANISOU 549 OE1 GLU A 72 2887 3908 4456 1140 -1911 -1749 O -ATOM 550 OE2 GLU A 72 -17.820 18.304 -5.393 1.00 26.68 O -ANISOU 550 OE2 GLU A 72 3574 3220 3344 726 -1449 -827 O -ATOM 551 H GLU A 72 -16.459 17.899 -0.581 1.00 16.16 H -ATOM 552 HA GLU A 72 -17.611 16.697 -2.607 1.00 17.92 H -ATOM 553 HB2 GLU A 72 -15.240 18.208 -2.575 1.00 19.48 H -ATOM 554 HB3 GLU A 72 -15.719 17.539 -3.904 1.00 19.48 H -ATOM 555 HG2 GLU A 72 -17.193 19.528 -2.546 1.00 25.59 H -ATOM 556 HG3 GLU A 72 -16.319 19.808 -3.817 1.00 25.59 H -ATOM 557 N LYS A 73 -15.043 15.139 -1.589 1.00 12.94 N -ANISOU 557 N LYS A 73 1785 1217 1915 255 -435 -465 N -ATOM 558 CA LYS A 73 -14.244 13.928 -1.666 1.00 13.02 C -ANISOU 558 CA LYS A 73 1802 1214 1931 341 -104 -559 C -ATOM 559 C LYS A 73 -14.885 12.823 -0.810 1.00 13.18 C -ANISOU 559 C LYS A 73 1502 1084 2423 188 -108 -591 C -ATOM 560 O LYS A 73 -14.334 11.732 -0.639 1.00 13.71 O -ANISOU 560 O LYS A 73 1578 1216 2415 168 -212 -546 O -ATOM 561 CB LYS A 73 -12.790 14.191 -1.279 1.00 13.44 C -ANISOU 561 CB LYS A 73 1739 1322 2046 0 -244 -409 C -ATOM 562 CG LYS A 73 -11.929 15.017 -2.210 1.00 15.18 C -ANISOU 562 CG LYS A 73 2010 1738 2018 333 130 -260 C -ATOM 563 CD LYS A 73 -11.554 14.311 -3.480 1.00 18.87 C -ANISOU 563 CD LYS A 73 2918 1798 2452 43 339 -523 C -ATOM 564 CE LYS A 73 -10.653 15.125 -4.414 1.00 17.92 C -ANISOU 564 CE LYS A 73 2511 2632 1665 710 147 -117 C -ATOM 565 NZ LYS A 73 -11.353 16.257 -5.013 1.00 21.98 N -ANISOU 565 NZ LYS A 73 3600 2230 2522 580 -276 -145 N -ATOM 566 H LYS A 73 -14.910 15.663 -0.919 1.00 15.53 H -ATOM 567 HA LYS A 73 -14.254 13.625 -2.598 1.00 15.62 H -ATOM 568 HB2 LYS A 73 -12.790 14.628 -0.413 1.00 16.13 H -ATOM 569 HB3 LYS A 73 -12.356 13.331 -1.163 1.00 16.13 H -ATOM 570 HG2 LYS A 73 -12.406 15.831 -2.435 1.00 18.21 H -ATOM 571 HG3 LYS A 73 -11.118 15.271 -1.742 1.00 18.21 H -ATOM 572 HD2 LYS A 73 -11.099 13.485 -3.252 1.00 22.64 H -ATOM 573 HD3 LYS A 73 -12.365 14.078 -3.957 1.00 22.64 H -ATOM 574 HE2 LYS A 73 -9.889 15.452 -3.913 1.00 21.50 H -ATOM 575 HE3 LYS A 73 -10.322 14.547 -5.119 1.00 21.50 H -ATOM 576 HZ1 LYS A 73 -10.799 16.695 -5.555 1.00 32.97 H -ATOM 577 HZ2 LYS A 73 -11.635 16.805 -4.371 1.00 32.97 H -ATOM 578 HZ3 LYS A 73 -12.051 15.961 -5.479 1.00 32.97 H -ATOM 579 N GLY A 74 -16.077 13.044 -0.279 1.00 14.34 N -ANISOU 579 N GLY A 74 1384 1178 2887 12 -170 -629 N -ATOM 580 CA GLY A 74 -16.752 12.057 0.531 1.00 15.94 C -ANISOU 580 CA GLY A 74 1172 1435 3450 30 109 -587 C -ATOM 581 C GLY A 74 -16.220 11.817 1.937 1.00 16.82 C -ANISOU 581 C GLY A 74 1698 1408 3286 237 381 -363 C -ATOM 582 O GLY A 74 -16.577 10.749 2.485 1.00 19.51 O -ANISOU 582 O GLY A 74 2547 1627 3237 -208 955 -534 O -ATOM 583 H GLY A 74 -16.462 13.799 -0.422 1.00 17.21 H -ATOM 584 HA2 GLY A 74 -17.683 12.317 0.605 1.00 19.13 H -ATOM 585 HA3 GLY A 74 -16.728 11.212 0.054 1.00 19.13 H -ATOM 586 N LEU A 75 -15.494 12.793 2.472 1.00 15.06 N -ANISOU 586 N LEU A 75 1692 1566 2464 21 597 -389 N -ATOM 587 CA LEU A 75 -14.840 12.798 3.791 1.00 17.22 C -ANISOU 587 CA LEU A 75 2589 1876 2079 158 695 107 C -ATOM 588 C LEU A 75 -15.429 13.866 4.700 1.00 21.12 C -ANISOU 588 C LEU A 75 3802 2201 2023 441 624 -5 C -ATOM 589 O LEU A 75 -16.185 14.761 4.254 1.00 29.19 O -ANISOU 589 O LEU A 75 4912 3147 3030 1847 505 -78 O -ATOM 590 CB LEU A 75 -13.307 12.989 3.652 1.00 16.33 C -ANISOU 590 CB LEU A 75 2552 1625 2025 -305 -234 125 C -ATOM 591 CG LEU A 75 -12.603 11.879 2.875 1.00 18.34 C -ANISOU 591 CG LEU A 75 1390 1882 3695 -33 -170 -17 C -ATOM 592 CD1 LEU A 75 -11.302 12.226 2.169 1.00 19.26 C -ANISOU 592 CD1 LEU A 75 2536 2773 2011 -297 109 -83 C -ATOM 593 CD2 LEU A 75 -12.235 10.754 3.868 1.00 19.94 C -ANISOU 593 CD2 LEU A 75 2472 1659 3447 -40 560 -44 C -ATOM 594 H LEU A 75 -15.396 13.501 1.994 1.00 18.07 H -ATOM 595 HA LEU A 75 -14.998 11.926 4.209 1.00 20.67 H -ATOM 596 HB2 LEU A 75 -13.138 13.834 3.208 1.00 19.59 H -ATOM 597 HB3 LEU A 75 -12.919 13.041 4.540 1.00 19.59 H -ATOM 598 HG LEU A 75 -13.230 11.517 2.214 1.00 22.00 H -ATOM 599 HD11 LEU A 75 -10.980 11.456 1.694 1.00 28.90 H -ATOM 600 HD12 LEU A 75 -10.648 12.498 2.817 1.00 28.90 H -ATOM 601 HD13 LEU A 75 -11.456 12.943 1.549 1.00 28.90 H -ATOM 602 HD21 LEU A 75 -13.017 10.492 4.360 1.00 29.92 H -ATOM 603 HD22 LEU A 75 -11.565 11.072 4.478 1.00 29.92 H -ATOM 604 HD23 LEU A 75 -11.893 9.999 3.384 1.00 29.92 H -ATOM 605 N PHE A 76 -15.104 13.794 5.989 1.00 23.71 N -ANISOU 605 N PHE A 76 3139 3657 2213 815 336 -640 N -ATOM 606 CA PHE A 76 -15.675 14.558 7.079 1.00 27.04 C -ANISOU 606 CA PHE A 76 3559 4436 2279 349 659 -1209 C -ATOM 607 C PHE A 76 -14.598 15.451 7.691 1.00 25.07 C -ANISOU 607 C PHE A 76 3127 3416 2984 1248 -117 -971 C -ATOM 608 O PHE A 76 -13.476 14.934 7.600 1.00 28.87 O -ANISOU 608 O PHE A 76 3157 4601 3213 1160 471 -1205 O -ATOM 609 CB APHE A 76 -16.178 13.661 8.210 0.68 29.30 C -ANISOU 609 CB APHE A 76 3638 4568 2929 816 1343 -911 C -ATOM 610 CB BPHE A 76 -16.210 13.722 8.218 0.32 30.91 C -ANISOU 610 CB BPHE A 76 3656 5107 2980 543 1286 -792 C -ATOM 611 CG APHE A 76 -17.354 12.794 7.799 0.68 31.85 C -ANISOU 611 CG APHE A 76 3576 5439 3085 434 1149 -324 C -ATOM 612 CG BPHE A 76 -17.230 12.626 8.167 0.32 28.96 C -ANISOU 612 CG BPHE A 76 3336 5237 2430 617 1273 -612 C -ATOM 613 CD1APHE A 76 -17.394 11.455 8.145 0.68 30.32 C -ANISOU 613 CD1APHE A 76 3350 5738 2434 -175 1065 60 C -ATOM 614 CD1BPHE A 76 -16.821 11.302 8.294 0.32 28.99 C -ANISOU 614 CD1BPHE A 76 3459 5303 2253 385 516 243 C -ATOM 615 CD2APHE A 76 -18.380 13.356 7.069 0.68 41.04 C -ANISOU 615 CD2APHE A 76 5614 6177 3801 -645 -780 843 C -ATOM 616 CD2BPHE A 76 -18.585 12.858 8.009 0.32 29.24 C -ANISOU 616 CD2BPHE A 76 3412 5629 2069 688 1193 -300 C -ATOM 617 CE1APHE A 76 -18.469 10.676 7.769 0.68 37.01 C -ANISOU 617 CE1APHE A 76 4935 6240 2887 -610 -655 34 C -ATOM 618 CE1BPHE A 76 -17.696 10.238 8.273 0.32 28.31 C -ANISOU 618 CE1BPHE A 76 3754 5511 1492 177 -1151 1398 C -ATOM 619 CE2APHE A 76 -19.460 12.579 6.673 0.68 38.95 C -ANISOU 619 CE2APHE A 76 5066 6286 3446 -579 -144 487 C -ATOM 620 CE2BPHE A 76 -19.479 11.803 7.999 0.32 31.57 C -ANISOU 620 CE2BPHE A 76 3522 5884 2589 497 -499 4 C -ATOM 621 CZ APHE A 76 -19.483 11.245 7.022 0.68 36.92 C -ANISOU 621 CZ APHE A 76 4614 6053 3361 -236 -344 36 C -ATOM 622 CZ BPHE A 76 -19.056 10.494 8.140 0.32 31.21 C -ANISOU 622 CZ BPHE A 76 3584 5825 2451 276 -305 262 C -ATOM 623 OXT PHE A 76 -14.897 16.487 8.302 1.00 32.53 O -ANISOU 623 OXT PHE A 76 3505 2634 6223 305 1176 -1453 O -ATOM 624 H PHE A 76 -14.488 13.231 6.197 1.00 28.46 H -ATOM 625 HA PHE A 76 -16.411 15.111 6.744 1.00 32.45 H -ATOM 626 HB2APHE A 76 -15.452 13.089 8.506 0.68 35.16 H -ATOM 627 HB2BPHE A 76 -15.428 13.323 8.630 0.32 37.09 H -ATOM 628 HB3APHE A 76 -16.442 14.216 8.960 0.68 35.16 H -ATOM 629 HB3BPHE A 76 -16.555 14.360 8.862 0.32 37.09 H -ATOM 630 HD1APHE A 76 -16.697 11.080 8.633 0.68 36.39 H -ATOM 631 HD1BPHE A 76 -15.913 11.126 8.398 0.32 34.79 H -ATOM 632 HD2APHE A 76 -18.348 14.257 6.841 0.68 49.24 H -ATOM 633 HD2BPHE A 76 -18.896 13.729 7.908 0.32 35.09 H -ATOM 634 HE1APHE A 76 -18.511 9.780 8.015 0.68 44.41 H -ATOM 635 HE1BPHE A 76 -17.383 9.365 8.347 0.32 33.98 H -ATOM 636 HE2APHE A 76 -20.156 12.952 6.182 0.68 46.74 H -ATOM 637 HE2BPHE A 76 -20.387 11.978 7.895 0.32 37.88 H -ATOM 638 HZ APHE A 76 -20.197 10.716 6.747 0.68 44.31 H -ATOM 639 HZ BPHE A 76 -19.671 9.797 8.146 0.32 37.46 H -TER 640 PHE A 76 -HETATM 641 S ASO4 A 77 -9.081 13.780 7.257 0.50 25.43 S -ANISOU 641 S ASO4 A 77 3170 3949 2544 -236 768 303 S -HETATM 642 S BSO4 A 77 -9.776 12.835 6.874 0.50 27.31 S -ANISOU 642 S BSO4 A 77 3754 4351 2271 -337 609 -894 S -HETATM 643 O1 ASO4 A 77 -9.112 13.700 5.768 0.50 23.54 O -ANISOU 643 O1 ASO4 A 77 3838 2873 2232 -775 560 30 O -HETATM 644 O1 BSO4 A 77 -10.255 11.522 7.196 0.50 17.83 O -ANISOU 644 O1 BSO4 A 77 1882 3783 1109 118 35 -739 O -HETATM 645 O2 ASO4 A 77 -7.901 12.925 7.633 0.50 18.20 O -ANISOU 645 O2 ASO4 A 77 2001 3259 1654 -1162 887 -835 O -HETATM 646 O2 BSO4 A 77 -10.778 13.905 7.102 0.50 22.82 O -ANISOU 646 O2 BSO4 A 77 4056 3557 1059 -425 571 -285 O -HETATM 647 O3 ASO4 A 77 -10.525 13.790 7.474 0.50 22.93 O -ANISOU 647 O3 ASO4 A 77 2974 2319 3421 -287 810 -620 O -HETATM 648 O3 BSO4 A 77 -9.643 13.033 5.432 0.50 18.27 O -ANISOU 648 O3 BSO4 A 77 2124 2776 2043 -836 224 -790 O -HETATM 649 O4 ASO4 A 77 -8.651 15.091 7.688 0.50 19.18 O -ANISOU 649 O4 ASO4 A 77 1217 4266 1805 150 -371 -208 O -HETATM 650 O4 BSO4 A 77 -8.493 12.860 7.594 0.50 23.74 O -ANISOU 650 O4 BSO4 A 77 4399 2403 2220 -1045 -127 505 O -HETATM 651 C AACT A 80 -14.897 33.444 4.737 0.33 27.92 C -ANISOU 651 C AACT A 80 2845 1206 6557 -875 -3161 1370 C -HETATM 652 C BACT A 80 -14.417 31.170 6.909 0.33 6.79 C -ANISOU 652 C BACT A 80 1237 9 1336 467 -143 -182 C -HETATM 653 C CACT A 80 -14.541 31.029 6.875 0.33 11.39 C -ANISOU 653 C CACT A 80 2231 1251 847 -286 -237 -785 C -HETATM 654 O AACT A 80 -16.133 33.900 4.732 0.33 27.91 O -ANISOU 654 O AACT A 80 4486 1296 4823 1218 -3311 -46 O -HETATM 655 O BACT A 80 -13.190 30.815 7.378 0.33 11.99 O -ANISOU 655 O BACT A 80 2215 616 1722 578 -967 -505 O -HETATM 656 O CACT A 80 -14.988 32.240 6.845 0.33 19.65 O -ANISOU 656 O CACT A 80 3544 1277 2645 -446 -1071 225 O -HETATM 657 OXTAACT A 80 -14.133 33.893 3.875 0.33 35.31 O -ANISOU 657 OXTAACT A 80 4672 2533 6213 -423 -2822 2593 O -HETATM 658 OXTBACT A 80 -15.284 31.160 7.804 0.33 20.00 O -ANISOU 658 OXTBACT A 80 2609 2804 2187 -335 723 -962 O -HETATM 659 OXTCACT A 80 -13.343 30.791 7.070 0.33 19.82 O -ANISOU 659 OXTCACT A 80 2090 2843 2597 -161 711 -681 O -HETATM 660 CH3AACT A 80 -14.420 32.560 5.853 0.33 18.85 C -ANISOU 660 CH3AACT A 80 1496 931 4734 5 -1333 605 C -HETATM 661 CH3BACT A 80 -14.847 30.250 5.756 0.33 6.83 C -ANISOU 661 CH3BACT A 80 897 450 1248 173 -221 70 C -HETATM 662 CH3CACT A 80 -15.558 29.900 7.061 0.33 12.63 C -ANISOU 662 CH3CACT A 80 2071 915 1811 192 53 -648 C -HETATM 663 H1 AACT A 80 -15.162 32.329 6.417 0.33 28.27 H -HETATM 664 H1 BACT A 80 -14.166 30.245 5.079 0.33 10.24 H -HETATM 665 H1 CACT A 80 -16.439 30.228 6.866 0.33 18.94 H -HETATM 666 H2 AACT A 80 -13.758 33.025 6.370 0.33 28.27 H -HETATM 667 H2 BACT A 80 -15.670 30.571 5.380 0.33 10.24 H -HETATM 668 H2 CACT A 80 -15.527 29.586 7.967 0.33 18.94 H -HETATM 669 H3 AACT A 80 -14.036 31.760 5.486 0.33 28.27 H -HETATM 670 H3 BACT A 80 -14.974 29.358 6.089 0.33 10.24 H -HETATM 671 H3 CACT A 80 -15.347 29.177 6.465 0.33 18.94 H -HETATM 672 O BHOH A1001 -0.554 5.878 4.297 0.67 25.60 O -ANISOU 672 O BHOH A1001 3421 2666 3641 565 683 -1035 O -HETATM 673 O AHOH A1002 -11.596 30.458 7.935 0.33 21.00 O -ANISOU 673 O AHOH A1002 2769 2670 2540 -121 337 -366 O -HETATM 674 O BHOH A1002 -15.095 33.298 1.814 0.67 21.29 O -ANISOU 674 O BHOH A1002 2944 2360 2783 -87 85 -258 O -HETATM 675 O HOH A1003 0.820 18.873 7.485 1.00 17.94 O -ANISOU 675 O HOH A1003 1509 2574 2734 370 -267 379 O -HETATM 676 O HOH A1004 -14.093 23.273 8.266 1.00 15.23 O -ANISOU 676 O HOH A1004 2015 1884 1886 -11 -146 265 O -HETATM 677 O HOH A1005 -9.689 18.844 -3.488 1.00 19.88 O -ANISOU 677 O HOH A1005 2463 2498 2593 360 60 -236 O -HETATM 678 O HOH A1006 -6.006 20.263 7.552 1.00 21.40 O -ANISOU 678 O HOH A1006 2948 2606 2578 -232 -270 960 O -HETATM 679 O HOH A1007 -15.078 13.466 -5.431 1.00 17.52 O -ANISOU 679 O HOH A1007 2492 1727 2439 362 -343 129 O -HETATM 680 O HOH A1008 -0.433 15.884 4.974 1.00 20.70 O -ANISOU 680 O HOH A1008 2637 2258 2970 363 -246 515 O -HETATM 681 O HOH A1009 -12.235 18.323 -2.979 1.00 15.27 O -ANISOU 681 O HOH A1009 2325 1645 1831 286 104 -204 O -HETATM 682 O HOH A1010 -8.253 29.235 7.923 1.00 28.08 O -ANISOU 682 O HOH A1010 3955 3954 2760 -712 21 -608 O -HETATM 683 O HOH A1011 -19.849 13.736 1.275 1.00 28.25 O -ANISOU 683 O HOH A1011 3989 3067 3677 -63 152 -503 O -HETATM 684 O HOH A1012 -0.190 18.938 -5.282 1.00 18.83 O -ANISOU 684 O HOH A1012 2397 2451 2306 -291 494 -155 O -HETATM 685 O HOH A1013 -0.619 7.036 0.402 1.00 24.04 O -ANISOU 685 O HOH A1013 3424 3436 2276 -584 224 -762 O -HETATM 686 O HOH A1014 -16.483 18.569 7.437 1.00 25.28 O -ANISOU 686 O HOH A1014 3944 3175 2488 -456 -213 -109 O -HETATM 687 O HOH A1015 -8.112 31.592 4.198 1.00 17.76 O -ANISOU 687 O HOH A1015 2234 1897 2617 53 100 -22 O -HETATM 688 O HOH A1016 -4.949 6.419 5.632 1.00 19.74 O -ANISOU 688 O HOH A1016 2952 1868 2682 -160 -445 10 O -HETATM 689 O HOH A1017 1.070 11.301 -0.697 1.00 18.39 O -ANISOU 689 O HOH A1017 1850 2254 2882 -100 456 -768 O -HETATM 690 O HOH A1018 -7.876 20.182 -1.836 1.00 15.52 O -ANISOU 690 O HOH A1018 1820 1962 2116 452 -1 -117 O -HETATM 691 O HOH A1019 -8.786 32.546 1.606 1.00 18.57 O -ANISOU 691 O HOH A1019 2057 2121 2879 -316 438 369 O -HETATM 692 O HOH A1020 -7.959 25.728 9.960 1.00 19.16 O -ANISOU 692 O HOH A1020 2407 2705 2169 -277 421 -491 O -HETATM 693 O HOH A1021 -2.298 12.673 11.237 1.00 25.37 O -ANISOU 693 O HOH A1021 3301 3233 3106 -660 -364 284 O -HETATM 694 O HOH A1022 -1.682 25.950 8.828 1.00 22.66 O -ANISOU 694 O HOH A1022 3423 2665 2522 184 -194 22 O -HETATM 695 O HOH A1023 -2.999 4.311 5.855 1.00 25.00 O -ANISOU 695 O HOH A1023 3965 2531 3002 171 41 -327 O -HETATM 696 O HOH A1024 -19.078 13.502 3.996 1.00 35.65 O -ANISOU 696 O HOH A1024 4759 4522 4263 -108 127 -495 O -HETATM 697 O HOH A1025 0.281 10.142 9.221 1.00 27.12 O -ANISOU 697 O HOH A1025 3946 3207 3149 -215 -1451 687 O -HETATM 698 O HOH A1026 -12.423 14.451 10.060 1.00 26.06 O -ANISOU 698 O HOH A1026 2759 3627 3516 -62 890 -39 O -HETATM 699 O HOH A1027 1.249 28.289 7.090 1.00 34.60 O -ANISOU 699 O HOH A1027 3557 4740 4848 283 -990 303 O -HETATM 700 O HOH A1028 -13.588 15.291 -6.223 1.00 28.31 O -ANISOU 700 O HOH A1028 3479 3587 3690 43 -937 -33 O -HETATM 701 O HOH A1029 -7.846 22.403 -3.431 1.00 23.18 O -ANISOU 701 O HOH A1029 2823 3012 2971 132 6 921 O -HETATM 702 O HOH A1030 -13.403 19.391 -5.202 1.00 33.40 O -ANISOU 702 O HOH A1030 4550 4191 3947 15 -72 271 O -HETATM 703 O HOH A1031 0.254 17.096 9.432 1.00 24.02 O -ANISOU 703 O HOH A1031 3025 2684 3418 -123 -536 461 O -HETATM 704 O HOH A1032 1.040 12.761 -3.154 1.00 29.88 O -ANISOU 704 O HOH A1032 3386 3844 4124 394 752 157 O -HETATM 705 O HOH A1033 3.426 19.846 7.600 1.00 30.34 O -ANISOU 705 O HOH A1033 3547 4139 3841 -183 -173 667 O -HETATM 706 O HOH A1034 -14.763 20.659 8.326 1.00 23.70 O -ANISOU 706 O HOH A1034 3167 2417 3422 469 -638 377 O -HETATM 707 O HOH A1035 0.571 21.251 -6.829 1.00 25.38 O -ANISOU 707 O HOH A1035 3235 3445 2962 128 833 -360 O -HETATM 708 O HOH A1036 -0.527 14.954 -3.540 1.00 32.20 O -ANISOU 708 O HOH A1036 3968 4025 4239 364 838 -487 O -HETATM 709 O HOH A1037 -7.614 17.047 -4.661 1.00 24.44 O -ANISOU 709 O HOH A1037 3693 2945 2649 -54 -649 872 O -HETATM 710 O HOH A1038 -8.990 24.644 -3.148 1.00 26.65 O -ANISOU 710 O HOH A1038 3284 3307 3533 173 932 -4 O -HETATM 711 O HOH A1039 -21.418 24.474 7.455 1.00 35.05 O -ANISOU 711 O HOH A1039 4324 4503 4490 215 -299 -83 O -HETATM 712 O HOH A1040 -18.174 9.209 3.862 1.00 42.98 O -ANISOU 712 O HOH A1040 5347 5429 5556 -4 64 193 O -HETATM 713 O HOH A1041 -9.694 32.209 6.294 1.00 31.61 O -ANISOU 713 O HOH A1041 3908 4080 4024 3 1345 -732 O -HETATM 714 O HOH A1042 -11.100 20.706 7.995 1.00 26.89 O -ANISOU 714 O HOH A1042 4823 2803 2593 -359 -798 520 O -HETATM 715 O HOH A1043 -5.902 5.758 7.691 1.00 30.51 O -ANISOU 715 O HOH A1043 4562 3158 3873 -40 160 667 O -HETATM 716 O HOH A1044 -16.029 19.580 -6.124 1.00 52.02 O -ANISOU 716 O HOH A1044 6675 6434 6655 28 -306 90 O -HETATM 717 O HOH A1045 -19.869 18.204 -1.495 1.00 27.06 O -ANISOU 717 O HOH A1045 3337 3041 3905 528 -635 -187 O -HETATM 718 O HOH A1046 -5.494 21.039 -4.590 1.00 31.63 O -ANISOU 718 O HOH A1046 4463 3858 3697 -439 941 -137 O -HETATM 719 O HOH A1047 -20.195 13.314 -2.708 1.00 57.70 O -ANISOU 719 O HOH A1047 7033 7313 7575 254 60 22 O -HETATM 720 O HOH A1048 -9.445 20.708 -5.549 1.00 35.33 O -ANISOU 720 O HOH A1048 4853 4471 4098 84 40 4 O -HETATM 721 O HOH A1049 -16.751 29.013 9.477 0.50 36.87 O -ANISOU 721 O HOH A1049 4726 4797 4484 -61 306 177 O -HETATM 722 O HOH A1050 -1.376 29.655 9.483 1.00 45.50 O -ANISOU 722 O HOH A1050 6077 5824 5389 -250 -426 -20 O -HETATM 723 O HOH A1051 -21.245 18.272 8.364 1.00 36.21 O -ANISOU 723 O HOH A1051 4423 4527 4809 -142 -489 743 O -HETATM 724 O HOH A1052 -18.840 16.736 -6.797 1.00 33.47 O -ANISOU 724 O HOH A1052 3970 4272 4473 105 -941 135 O -HETATM 725 O HOH A1053 -11.018 34.254 1.994 1.00 31.47 O -ANISOU 725 O HOH A1053 3679 3661 4617 534 -509 912 O -HETATM 726 O HOH A1054 -11.454 25.194 -5.155 1.00 45.64 O -ANISOU 726 O HOH A1054 5771 5709 5860 -183 -290 89 O -HETATM 727 O HOH A1055 -18.538 14.850 -4.264 1.00 43.27 O -ANISOU 727 O HOH A1055 5026 5467 5948 406 -273 241 O -HETATM 728 O HOH A1056 -14.137 34.778 8.213 1.00 43.04 O -ANISOU 728 O HOH A1056 5010 5550 5794 -37 -415 -153 O -HETATM 729 O HOH A1057 -5.495 31.337 6.878 1.00 33.39 O -ANISOU 729 O HOH A1057 4755 3450 4483 13 64 -794 O -HETATM 730 O HOH A1058 -8.694 30.139 9.984 1.00 39.11 O -ANISOU 730 O HOH A1058 5749 4866 4244 -435 383 -267 O -HETATM 731 O HOH A1059 -1.857 22.585 -6.796 1.00 31.37 O -ANISOU 731 O HOH A1059 3530 4123 4264 364 738 -69 O -HETATM 732 O HOH A1060 -13.004 33.171 0.000 0.50 43.97 O -ANISOU 732 O HOH A1060 5472 5539 5694 58 -638 368 O -CONECT 641 643 645 647 649 -CONECT 642 644 646 648 650 -CONECT 643 641 -CONECT 644 642 -CONECT 645 641 -CONECT 646 642 -CONECT 647 641 -CONECT 648 642 -CONECT 649 641 -CONECT 650 642 -CONECT 651 654 657 660 -CONECT 652 655 658 661 -CONECT 653 656 659 662 -CONECT 654 651 -CONECT 655 652 -CONECT 656 653 -CONECT 657 651 -CONECT 658 652 -CONECT 659 653 -CONECT 660 651 663 666 669 -CONECT 661 652 664 667 670 -CONECT 662 653 665 668 671 -CONECT 663 660 -CONECT 664 661 -CONECT 665 662 -CONECT 666 660 -CONECT 667 661 -CONECT 668 662 -CONECT 669 660 -CONECT 670 661 -CONECT 671 662 -MASTER 243 0 2 3 0 0 5 6 358 1 31 3 -END
--- a/test-data/str2.pdb Thu Mar 11 19:57:47 2021 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,737 +0,0 @@ -TITLE VILLIN -REMARK THIS IS A SIMULATION BOX -CRYST1 32.155 32.155 56.863 90.00 90.00 120.00 P 1 1 -MODEL 1 -ATOM 1 N LEU 42 -7.400 9.810 7.910 1.00 0.00 -ATOM 2 CA LEU 42 -6.430 9.300 6.990 1.00 0.00 -ATOM 3 C LEU 42 -5.000 9.530 7.460 1.00 0.00 -ATOM 4 O LEU 42 -4.810 10.440 8.270 1.00 0.00 -ATOM 5 CB LEU 42 -6.590 10.070 5.640 1.00 0.00 -ATOM 6 CG LEU 42 -7.880 9.860 4.870 1.00 0.00 -ATOM 7 CD1 LEU 42 -7.950 10.790 3.650 1.00 0.00 -ATOM 8 CD2 LEU 42 -7.970 8.420 4.420 1.00 0.00 -ATOM 9 H1 LEU 42 -8.220 9.660 7.600 1.00 0.00 -ATOM 10 H2 LEU 42 -7.270 10.690 8.020 1.00 0.00 -ATOM 11 H3 LEU 42 -7.300 9.400 8.700 1.00 0.00 -ATOM 12 HA LEU 42 -6.580 8.340 6.850 1.00 0.00 -ATOM 13 HB2 LEU 42 -6.500 11.010 5.820 1.00 0.00 -ATOM 14 HB3 LEU 42 -5.860 9.810 5.060 1.00 0.00 -ATOM 15 HG LEU 42 -8.640 10.060 5.460 1.00 0.00 -ATOM 16 1HD1 LEU 42 -7.900 11.700 3.940 1.00 0.00 -ATOM 17 2HD1 LEU 42 -8.780 10.650 3.190 1.00 0.00 -ATOM 18 3HD1 LEU 42 -7.220 10.600 3.060 1.00 0.00 -ATOM 19 1HD2 LEU 42 -8.790 8.280 3.940 1.00 0.00 -ATOM 20 2HD2 LEU 42 -7.950 7.840 5.190 1.00 0.00 -ATOM 21 3HD2 LEU 42 -7.230 8.220 3.850 1.00 0.00 -ATOM 22 N SER 43 -4.030 8.810 6.990 1.00 0.00 -ATOM 23 CA SER 43 -2.630 9.120 7.220 1.00 0.00 -ATOM 24 C SER 43 -2.330 10.450 6.540 1.00 0.00 -ATOM 25 O SER 43 -3.050 10.930 5.650 1.00 0.00 -ATOM 26 CB SER 43 -1.730 8.020 6.640 1.00 0.00 -ATOM 27 OG SER 43 -1.810 8.070 5.250 1.00 0.00 -ATOM 28 H SER 43 -4.230 8.120 6.520 1.00 0.00 -ATOM 29 HA SER 43 -2.470 9.200 8.180 1.00 0.00 -ATOM 30 HB2 SER 43 -0.810 8.160 6.930 1.00 0.00 -ATOM 31 HB3 SER 43 -2.020 7.150 6.960 1.00 0.00 -ATOM 32 HG SER 43 -1.330 7.490 4.930 1.00 0.00 -ATOM 33 N ASP 44 -1.210 11.030 6.950 1.00 0.00 -ATOM 34 CA ASP 44 -0.810 12.310 6.400 1.00 0.00 -ATOM 35 C ASP 44 -0.480 12.120 4.920 1.00 0.00 -ATOM 36 O ASP 44 -0.730 12.990 4.100 1.00 0.00 -ATOM 37 CB ASP 44 0.290 13.000 7.190 1.00 0.00 -ATOM 38 CG ASP 44 -0.160 13.580 8.530 1.00 0.00 -ATOM 39 OD1 ASP 44 -1.380 13.540 8.740 1.00 0.00 -ATOM 40 OD2 ASP 44 0.740 14.010 9.280 1.00 0.00 -ATOM 41 H ASP 44 -0.720 10.640 7.540 1.00 0.00 -ATOM 42 HA ASP 44 -1.600 12.900 6.440 1.00 0.00 -ATOM 43 HB2 ASP 44 1.000 12.360 7.360 1.00 0.00 -ATOM 44 HB3 ASP 44 0.660 13.720 6.650 1.00 0.00 -ATOM 45 N GLU 45 0.100 10.940 4.610 1.00 0.00 -ATOM 46 CA GLU 45 0.380 10.650 3.220 1.00 0.00 -ATOM 47 C GLU 45 -0.890 10.540 2.380 1.00 0.00 -ATOM 48 O GLU 45 -0.970 11.060 1.260 1.00 0.00 -ATOM 49 CB GLU 45 1.250 9.380 3.100 1.00 0.00 -ATOM 50 CB GLU 45 1.180 9.320 3.160 1.00 0.00 -ATOM 51 CG GLU 45 2.730 9.690 3.270 1.00 0.00 -ATOM 52 CG GLU 45 2.480 9.340 3.890 1.00 0.00 -ATOM 53 CD GLU 45 3.280 10.600 2.200 1.00 0.00 -ATOM 54 CD GLU 45 2.600 9.190 5.370 1.00 0.00 -ATOM 55 OE1 GLU 45 3.360 10.200 1.010 1.00 0.00 -ATOM 56 OE1 GLU 45 3.810 9.110 5.770 1.00 0.00 -ATOM 57 OE2 GLU 45 3.670 11.750 2.510 1.00 0.00 -ATOM 58 OE2 GLU 45 1.630 9.150 6.150 1.00 0.00 -ATOM 59 H GLU 45 0.300 10.380 5.220 1.00 0.00 -ATOM 60 HA GLU 45 0.900 11.400 2.860 1.00 0.00 -ATOM 61 HB2 GLU 45 0.980 8.740 3.770 1.00 0.00 -ATOM 62 HB2 GLU 45 0.630 8.610 3.540 1.00 0.00 -ATOM 63 HB3 GLU 45 1.110 8.970 2.230 1.00 0.00 -ATOM 64 HB3 GLU 45 1.340 9.090 2.230 1.00 0.00 -ATOM 65 HG2 GLU 45 2.870 10.100 4.140 1.00 0.00 -ATOM 66 HG2 GLU 45 3.020 8.630 3.490 1.00 0.00 -ATOM 67 HG3 GLU 45 3.230 8.860 3.260 1.00 0.00 -ATOM 68 HG3 GLU 45 2.910 10.180 3.660 1.00 0.00 -ATOM 69 N ASP 46 -1.900 9.800 2.870 1.00 0.00 -ATOM 70 CA ASP 46 -3.140 9.710 2.170 1.00 0.00 -ATOM 71 C ASP 46 -3.810 11.070 2.040 1.00 0.00 -ATOM 72 O ASP 46 -4.430 11.340 1.010 1.00 0.00 -ATOM 73 CB ASP 46 -4.090 8.710 2.780 1.00 0.00 -ATOM 74 CG ASP 46 -3.760 7.250 2.650 1.00 0.00 -ATOM 75 OD1 ASP 46 -2.760 6.960 1.950 1.00 0.00 -ATOM 76 OD2 ASP 46 -4.460 6.360 3.210 1.00 0.00 -ATOM 77 H ASP 46 -1.800 9.380 3.620 1.00 0.00 -ATOM 78 HA ASP 46 -2.940 9.400 1.260 1.00 0.00 -ATOM 79 HB2 ASP 46 -4.160 8.910 3.730 1.00 0.00 -ATOM 80 HB3 ASP 46 -4.970 8.850 2.400 1.00 0.00 -ATOM 81 N PHE 47 -3.780 11.870 3.070 1.00 0.00 -ATOM 82 CA PHE 47 -4.400 13.190 2.990 1.00 0.00 -ATOM 83 C PHE 47 -3.820 14.000 1.860 1.00 0.00 -ATOM 84 O PHE 47 -4.520 14.630 1.080 1.00 0.00 -ATOM 85 CB PHE 47 -4.190 13.910 4.360 1.00 0.00 -ATOM 86 CG PHE 47 -4.890 15.270 4.430 1.00 0.00 -ATOM 87 CD1 PHE 47 -4.380 16.380 3.840 1.00 0.00 -ATOM 88 CD2 PHE 47 -6.100 15.350 5.090 1.00 0.00 -ATOM 89 CE1 PHE 47 -5.010 17.580 3.860 1.00 0.00 -ATOM 90 CE2 PHE 47 -6.760 16.540 5.120 1.00 0.00 -ATOM 91 CZ PHE 47 -6.240 17.650 4.500 1.00 0.00 -ATOM 92 H PHE 47 -3.390 11.630 3.800 1.00 0.00 -ATOM 93 HA PHE 47 -5.370 13.080 2.830 1.00 0.00 -ATOM 94 HB2 PHE 47 -4.530 13.340 5.060 1.00 0.00 -ATOM 95 HB3 PHE 47 -3.240 14.030 4.510 1.00 0.00 -ATOM 96 HD1 PHE 47 -3.560 16.310 3.420 1.00 0.00 -ATOM 97 HD2 PHE 47 -6.460 14.610 5.510 1.00 0.00 -ATOM 98 HE1 PHE 47 -4.630 18.330 3.450 1.00 0.00 -ATOM 99 HE2 PHE 47 -7.570 16.600 5.570 1.00 0.00 -ATOM 100 HZ PHE 47 -6.720 18.450 4.500 1.00 0.00 -ATOM 101 N LYS 48 -2.440 14.020 1.810 1.00 0.00 -ATOM 102 CA LYS 48 -1.810 14.770 0.750 1.00 0.00 -ATOM 103 C LYS 48 -2.190 14.230 -0.640 1.00 0.00 -ATOM 104 O LYS 48 -2.340 15.010 -1.560 1.00 0.00 -ATOM 105 CB LYS 48 -0.290 14.740 0.910 1.00 0.00 -ATOM 106 CG LYS 48 0.500 15.490 -0.160 1.00 0.00 -ATOM 107 CD LYS 48 2.000 15.460 0.010 1.00 0.00 -ATOM 108 CE LYS 48 2.640 15.550 -1.370 1.00 0.00 -ATOM 109 NZ LYS 48 4.120 15.430 -1.320 1.00 0.00 -ATOM 110 H LYS 48 -1.970 13.600 2.390 1.00 0.00 -ATOM 111 HA LYS 48 -2.110 15.700 0.820 1.00 0.00 -ATOM 112 HB2 LYS 48 -0.070 15.120 1.770 1.00 0.00 -ATOM 113 HB3 LYS 48 -0.000 13.820 0.910 1.00 0.00 -ATOM 114 HG2 LYS 48 0.290 15.100 -1.030 1.00 0.00 -ATOM 115 HG3 LYS 48 0.210 16.410 -0.180 1.00 0.00 -ATOM 116 HD2 LYS 48 2.290 16.210 0.560 1.00 0.00 -ATOM 117 HD3 LYS 48 2.270 14.640 0.450 1.00 0.00 -ATOM 118 HE2 LYS 48 2.290 14.840 -1.930 1.00 0.00 -ATOM 119 HE3 LYS 48 2.400 16.390 -1.780 1.00 0.00 -ATOM 120 HZ1 LYS 48 4.450 15.450 -2.150 1.00 0.00 -ATOM 121 HZ2 LYS 48 4.350 14.670 -0.930 1.00 0.00 -ATOM 122 HZ3 LYS 48 4.460 16.120 -0.860 1.00 0.00 -ATOM 123 N ALA 49 -2.300 12.930 -0.780 1.00 0.00 -ATOM 124 CA ALA 49 -2.710 12.340 -2.050 1.00 0.00 -ATOM 125 C ALA 49 -4.120 12.790 -2.420 1.00 0.00 -ATOM 126 O ALA 49 -4.400 13.170 -3.570 1.00 0.00 -ATOM 127 CB ALA 49 -2.640 10.830 -1.970 1.00 0.00 -ATOM 128 H ALA 49 -2.130 12.420 -0.120 1.00 0.00 -ATOM 129 HA ALA 49 -2.090 12.650 -2.750 1.00 0.00 -ATOM 130 HB1 ALA 49 -1.750 10.560 -1.740 1.00 0.00 -ATOM 131 HB2 ALA 49 -2.890 10.460 -2.810 1.00 0.00 -ATOM 132 HB3 ALA 49 -3.250 10.520 -1.290 1.00 0.00 -ATOM 133 N VAL 50 -5.040 12.700 -1.460 1.00 0.00 -ATOM 134 CA VAL 50 -6.460 13.030 -1.750 1.00 0.00 -ATOM 135 C VAL 50 -6.650 14.520 -2.040 1.00 0.00 -ATOM 136 O VAL 50 -7.310 14.910 -3.030 1.00 0.00 -ATOM 137 CB VAL 50 -7.370 12.560 -0.620 1.00 0.00 -ATOM 138 CG1 VAL 50 -8.790 13.090 -0.800 1.00 0.00 -ATOM 139 CG2 VAL 50 -7.410 11.010 -0.550 1.00 0.00 -ATOM 140 H VAL 50 -4.810 12.450 -0.660 1.00 0.00 -ATOM 141 HA VAL 50 -6.720 12.540 -2.560 1.00 0.00 -ATOM 142 HB VAL 50 -7.020 12.890 0.230 1.00 0.00 -ATOM 143 1HG1 VAL 50 -9.340 12.790 -0.070 1.00 0.00 -ATOM 144 2HG1 VAL 50 -9.150 12.780 -1.630 1.00 0.00 -ATOM 145 3HG1 VAL 50 -8.770 14.050 -0.800 1.00 0.00 -ATOM 146 1HG2 VAL 50 -6.510 10.680 -0.440 1.00 0.00 -ATOM 147 2HG2 VAL 50 -7.780 10.660 -1.370 1.00 0.00 -ATOM 148 3HG2 VAL 50 -7.950 10.740 0.190 1.00 0.00 -ATOM 149 N PHE 51 -6.050 15.380 -1.220 1.00 0.00 -ATOM 150 CA PHE 51 -6.350 16.810 -1.320 1.00 0.00 -ATOM 151 C PHE 51 -5.280 17.630 -2.050 1.00 0.00 -ATOM 152 O PHE 51 -5.520 18.830 -2.260 1.00 0.00 -ATOM 153 CB PHE 51 -6.540 17.400 0.140 1.00 0.00 -ATOM 154 CG PHE 51 -7.800 16.780 0.760 1.00 0.00 -ATOM 155 CD1 PHE 51 -9.030 17.180 0.300 1.00 0.00 -ATOM 156 CD2 PHE 51 -7.750 15.830 1.740 1.00 0.00 -ATOM 157 CE1 PHE 51 -10.200 16.640 0.790 1.00 0.00 -ATOM 158 CE2 PHE 51 -8.920 15.250 2.280 1.00 0.00 -ATOM 159 CZ PHE 51 -10.150 15.670 1.810 1.00 0.00 -ATOM 160 H PHE 51 -5.490 15.100 -0.640 1.00 0.00 -ATOM 161 HA PHE 51 -7.190 16.910 -1.800 1.00 0.00 -ATOM 162 HB2 PHE 51 -5.760 17.190 0.680 1.00 0.00 -ATOM 163 HB3 PHE 51 -6.630 18.360 0.090 1.00 0.00 -ATOM 164 HD1 PHE 51 -9.080 17.840 -0.360 1.00 0.00 -ATOM 165 HD2 PHE 51 -6.930 15.560 2.070 1.00 0.00 -ATOM 166 HE1 PHE 51 -11.020 16.920 0.450 1.00 0.00 -ATOM 167 HE2 PHE 51 -8.860 14.590 2.930 1.00 0.00 -ATOM 168 HZ PHE 51 -10.940 15.330 2.160 1.00 0.00 -ATOM 169 N GLY 52 -4.160 17.020 -2.400 1.00 0.00 -ATOM 170 CA GLY 52 -3.150 17.730 -3.160 1.00 0.00 -ATOM 171 C GLY 52 -2.340 18.750 -2.440 1.00 0.00 -ATOM 172 O GLY 52 -1.710 19.620 -3.070 1.00 0.00 -ATOM 173 H GLY 52 -4.030 16.200 -2.180 1.00 0.00 -ATOM 174 HA2 GLY 52 -2.550 17.080 -3.540 1.00 0.00 -ATOM 175 HA3 GLY 52 -3.590 18.180 -3.900 1.00 0.00 -ATOM 176 N MET 53 -2.320 18.670 -1.100 1.00 0.00 -ATOM 177 CA MET 53 -1.540 19.560 -0.260 1.00 0.00 -ATOM 178 C MET 53 -1.480 18.930 1.120 1.00 0.00 -ATOM 179 O MET 53 -2.280 18.010 1.410 1.00 0.00 -ATOM 180 CB MET 53 -2.110 20.970 -0.230 1.00 0.00 -ATOM 181 CG MET 53 -3.420 21.070 0.540 1.00 0.00 -ATOM 182 SD MET 53 -4.170 22.710 0.460 1.00 0.00 -ATOM 183 CE MET 53 -4.810 22.710 -1.190 1.00 0.00 -ATOM 184 H MET 53 -2.800 18.060 -0.720 1.00 0.00 -ATOM 185 HA MET 53 -0.630 19.600 -0.620 1.00 0.00 -ATOM 186 HB2 MET 53 -1.460 21.570 0.170 1.00 0.00 -ATOM 187 HB3 MET 53 -2.260 21.270 -1.140 1.00 0.00 -ATOM 188 HG2 MET 53 -4.040 20.420 0.180 1.00 0.00 -ATOM 189 HG3 MET 53 -3.250 20.840 1.470 1.00 0.00 -ATOM 190 HE1 MET 53 -5.240 23.540 -1.370 1.00 0.00 -ATOM 191 HE2 MET 53 -5.440 21.990 -1.290 1.00 0.00 -ATOM 192 HE3 MET 53 -4.090 22.580 -1.810 1.00 0.00 -ATOM 193 N THR 54 -0.580 19.400 1.950 1.00 0.00 -ATOM 194 CA THR 54 -0.520 18.890 3.300 1.00 0.00 -ATOM 195 C THR 54 -1.710 19.350 4.170 1.00 0.00 -ATOM 196 O THR 54 -2.380 20.350 3.860 1.00 0.00 -ATOM 197 CB THR 54 0.790 19.270 4.010 1.00 0.00 -ATOM 198 OG1 THR 54 0.810 20.710 4.040 1.00 0.00 -ATOM 199 CG2 THR 54 2.070 18.800 3.290 1.00 0.00 -ATOM 200 H THR 54 -0.040 20.010 1.690 1.00 0.00 -ATOM 201 HA THR 54 -0.550 17.910 3.250 1.00 0.00 -ATOM 202 HB THR 54 0.790 18.930 4.920 1.00 0.00 -ATOM 203 HG1 THR 54 1.490 20.960 4.420 1.00 0.00 -ATOM 204 1HG2 THR 54 2.840 19.070 3.790 1.00 0.00 -ATOM 205 2HG2 THR 54 2.100 19.190 2.410 1.00 0.00 -ATOM 206 3HG2 THR 54 2.050 17.840 3.210 1.00 0.00 -ATOM 207 N ARG 55 -1.890 18.680 5.280 1.00 0.00 -ATOM 208 CA ARG 55 -2.840 19.160 6.290 1.00 0.00 -ATOM 209 C ARG 55 -2.560 20.590 6.730 1.00 0.00 -ATOM 210 O ARG 55 -3.490 21.360 6.900 1.00 0.00 -ATOM 211 CB ARG 55 -2.780 18.310 7.530 1.00 0.00 -ATOM 212 CG ARG 55 -3.220 16.900 7.410 1.00 0.00 -ATOM 213 CD ARG 55 -3.400 16.380 8.870 1.00 0.00 -ATOM 214 NE ARG 55 -3.610 14.950 8.600 1.00 0.00 -ATOM 215 CZ ARG 55 -4.840 14.470 8.470 1.00 0.00 -ATOM 216 NH1 ARG 55 -5.930 15.220 8.610 1.00 0.00 -ATOM 217 NH2 ARG 55 -4.930 13.190 8.190 1.00 0.00 -ATOM 218 H ARG 55 -1.460 17.960 5.410 1.00 0.00 -ATOM 219 HA ARG 55 -3.740 19.110 5.920 1.00 0.00 -ATOM 220 HB2 ARG 55 -1.870 18.310 7.860 1.00 0.00 -ATOM 221 HB3 ARG 55 -3.330 18.730 8.220 1.00 0.00 -ATOM 222 HG2 ARG 55 -4.060 16.840 6.930 1.00 0.00 -ATOM 223 HG3 ARG 55 -2.550 16.370 6.950 1.00 0.00 -ATOM 224 HD2 ARG 55 -2.610 16.530 9.410 1.00 0.00 -ATOM 225 HD3 ARG 55 -4.180 16.780 9.300 1.00 0.00 -ATOM 226 HE ARG 55 -2.930 14.430 8.520 1.00 0.00 -ATOM 227 1HH1 ARG 55 -6.710 14.880 8.510 1.00 0.00 -ATOM 228 2HH1 ARG 55 -5.860 16.060 8.790 1.00 0.00 -ATOM 229 1HH2 ARG 55 -5.700 12.820 8.090 1.00 0.00 -ATOM 230 2HH2 ARG 55 -4.210 12.720 8.110 1.00 0.00 -ATOM 231 N SER 56 -1.280 20.890 6.920 1.00 0.00 -ATOM 232 CA SER 56 -0.950 22.230 7.340 1.00 0.00 -ATOM 233 C SER 56 -1.420 23.250 6.310 1.00 0.00 -ATOM 234 O SER 56 -1.890 24.320 6.670 1.00 0.00 -ATOM 235 CB SER 56 0.570 22.310 7.530 1.00 0.00 -ATOM 236 CB SER 56 0.560 22.370 7.580 1.00 0.00 -ATOM 237 OG SER 56 0.810 23.600 8.050 1.00 0.00 -ATOM 238 OG SER 56 1.330 22.440 6.400 1.00 0.00 -ATOM 239 H SER 56 -0.670 20.300 6.800 1.00 0.00 -ATOM 240 HA SER 56 -1.390 22.410 8.200 1.00 0.00 -ATOM 241 HB2 SER 56 0.880 21.630 8.150 1.00 0.00 -ATOM 242 HB2 SER 56 0.720 23.170 8.110 1.00 0.00 -ATOM 243 HB3 SER 56 1.030 22.190 6.690 1.00 0.00 -ATOM 244 HB3 SER 56 0.860 21.610 8.100 1.00 0.00 -ATOM 245 HG SER 56 0.570 24.160 7.500 1.00 0.00 -ATOM 246 HG SER 56 1.210 21.770 5.960 1.00 0.00 -ATOM 247 N ALA 57 -1.180 22.970 5.030 1.00 0.00 -ATOM 248 CA ALA 57 -1.610 23.890 3.990 1.00 0.00 -ATOM 249 C ALA 57 -3.100 24.060 3.980 1.00 0.00 -ATOM 250 O ALA 57 -3.670 25.160 3.850 1.00 0.00 -ATOM 251 CB ALA 57 -1.080 23.340 2.650 1.00 0.00 -ATOM 252 H ALA 57 -0.780 22.240 4.820 1.00 0.00 -ATOM 253 HA ALA 57 -1.190 24.760 4.150 1.00 0.00 -ATOM 254 HB1 ALA 57 -0.130 23.240 2.690 1.00 0.00 -ATOM 255 HB2 ALA 57 -1.310 23.940 1.940 1.00 0.00 -ATOM 256 HB3 ALA 57 -1.480 22.480 2.480 1.00 0.00 -ATOM 257 N PHE 58 -3.780 22.890 4.030 1.00 0.00 -ATOM 258 CA PHE 58 -5.250 22.890 3.950 1.00 0.00 -ATOM 259 C PHE 58 -5.890 23.700 5.060 1.00 0.00 -ATOM 260 O PHE 58 -6.920 24.360 4.880 1.00 0.00 -ATOM 261 CB PHE 58 -5.670 21.410 3.940 1.00 0.00 -ATOM 262 CG PHE 58 -7.110 21.100 3.610 1.00 0.00 -ATOM 263 CD1 PHE 58 -8.110 20.970 4.540 1.00 0.00 -ATOM 264 CD2 PHE 58 -7.460 20.910 2.290 1.00 0.00 -ATOM 265 CE1 PHE 58 -9.380 20.580 4.190 1.00 0.00 -ATOM 266 CE2 PHE 58 -8.700 20.540 1.880 1.00 0.00 -ATOM 267 CZ PHE 58 -9.680 20.380 2.860 1.00 0.00 -ATOM 268 H PHE 58 -3.350 22.150 4.110 1.00 0.00 -ATOM 269 HA PHE 58 -5.510 23.290 3.090 1.00 0.00 -ATOM 270 HB2 PHE 58 -5.100 20.940 3.300 1.00 0.00 -ATOM 271 HB3 PHE 58 -5.480 21.040 4.820 1.00 0.00 -ATOM 272 HD1 PHE 58 -7.920 21.140 5.440 1.00 0.00 -ATOM 273 HD2 PHE 58 -6.810 21.030 1.640 1.00 0.00 -ATOM 274 HE1 PHE 58 -10.030 20.460 4.840 1.00 0.00 -ATOM 275 HE2 PHE 58 -8.890 20.390 0.980 1.00 0.00 -ATOM 276 HZ PHE 58 -10.540 20.140 2.620 1.00 0.00 -ATOM 277 N ALA 59 -5.240 23.660 6.240 1.00 0.00 -ATOM 278 CA ALA 59 -5.740 24.330 7.390 1.00 0.00 -ATOM 279 C ALA 59 -5.720 25.860 7.250 1.00 0.00 -ATOM 280 O ALA 59 -6.360 26.580 8.030 1.00 0.00 -ATOM 281 CB ALA 59 -4.970 23.870 8.630 1.00 0.00 -ATOM 282 H ALA 59 -4.510 23.210 6.300 1.00 0.00 -ATOM 283 HA ALA 59 -6.680 24.060 7.510 1.00 0.00 -ATOM 284 HB1 ALA 59 -5.010 22.910 8.690 1.00 0.00 -ATOM 285 HB2 ALA 59 -5.370 24.260 9.420 1.00 0.00 -ATOM 286 HB3 ALA 59 -4.060 24.160 8.560 1.00 0.00 -ATOM 287 N ASN 60 -4.990 26.380 6.260 1.00 0.00 -ATOM 288 CA ASN 60 -4.990 27.810 5.960 1.00 0.00 -ATOM 289 C ASN 60 -6.160 28.260 5.070 1.00 0.00 -ATOM 290 O ASN 60 -6.370 29.470 4.960 1.00 0.00 -ATOM 291 CB ASN 60 -3.670 28.240 5.300 1.00 0.00 -ATOM 292 CG ASN 60 -2.450 28.170 6.210 1.00 0.00 -ATOM 293 OD1 ASN 60 -2.590 28.080 7.430 1.00 0.00 -ATOM 294 ND2 ASN 60 -1.230 28.310 5.670 1.00 0.00 -ATOM 295 H ASN 60 -4.500 25.850 5.780 1.00 0.00 -ATOM 296 HA ASN 60 -5.070 28.280 6.810 1.00 0.00 -ATOM 297 HB2 ASN 60 -3.500 27.680 4.530 1.00 0.00 -ATOM 298 HB3 ASN 60 -3.760 29.150 4.990 1.00 0.00 -ATOM 299 1HD2 ASN 60 -0.540 28.330 6.180 1.00 0.00 -ATOM 300 2HD2 ASN 60 -1.140 28.380 4.820 1.00 0.00 -ATOM 301 N LEU 61 -6.890 27.340 4.490 1.00 0.00 -ATOM 302 CA LEU 61 -8.010 27.710 3.660 1.00 0.00 -ATOM 303 C LEU 61 -9.160 28.160 4.530 1.00 0.00 -ATOM 304 O LEU 61 -9.260 27.800 5.720 1.00 0.00 -ATOM 305 CB LEU 61 -8.410 26.530 2.780 1.00 0.00 -ATOM 306 CG LEU 61 -7.360 25.990 1.850 1.00 0.00 -ATOM 307 CD1 LEU 61 -7.850 24.720 1.200 1.00 0.00 -ATOM 308 CD2 LEU 61 -7.000 27.010 0.790 1.00 0.00 -ATOM 309 H LEU 61 -6.700 26.510 4.610 1.00 0.00 -ATOM 310 HA LEU 61 -7.740 28.450 3.090 1.00 0.00 -ATOM 311 HB2 LEU 61 -8.700 25.810 3.360 1.00 0.00 -ATOM 312 HB3 LEU 61 -9.180 26.800 2.250 1.00 0.00 -ATOM 313 HG LEU 61 -6.550 25.780 2.370 1.00 0.00 -ATOM 314 1HD1 LEU 61 -7.180 24.380 0.610 1.00 0.00 -ATOM 315 2HD1 LEU 61 -8.650 24.900 0.710 1.00 0.00 -ATOM 316 3HD1 LEU 61 -8.040 24.070 1.880 1.00 0.00 -ATOM 317 1HD2 LEU 61 -6.320 26.640 0.210 1.00 0.00 -ATOM 318 2HD2 LEU 61 -6.660 27.800 1.210 1.00 0.00 -ATOM 319 3HD2 LEU 61 -7.780 27.220 0.270 1.00 0.00 -ATOM 320 N PRO 62 -10.120 28.920 3.990 1.00 0.00 -ATOM 321 CA PRO 62 -11.340 29.280 4.780 1.00 0.00 -ATOM 322 C PRO 62 -12.000 28.050 5.330 1.00 0.00 -ATOM 323 O PRO 62 -12.010 26.970 4.690 1.00 0.00 -ATOM 324 CB PRO 62 -12.230 30.000 3.750 1.00 0.00 -ATOM 325 CG PRO 62 -11.270 30.540 2.730 1.00 0.00 -ATOM 326 CD PRO 62 -10.180 29.490 2.630 1.00 0.00 -ATOM 327 HA PRO 62 -11.100 29.900 5.500 1.00 0.00 -ATOM 328 HB2 PRO 62 -12.860 29.380 3.340 1.00 0.00 -ATOM 329 HB3 PRO 62 -12.730 30.720 4.170 1.00 0.00 -ATOM 330 HG2 PRO 62 -11.710 30.670 1.870 1.00 0.00 -ATOM 331 HG3 PRO 62 -10.900 31.390 3.020 1.00 0.00 -ATOM 332 HD2 PRO 62 -10.410 28.820 1.980 1.00 0.00 -ATOM 333 HD3 PRO 62 -9.330 29.890 2.380 1.00 0.00 -ATOM 334 N LEU 63 -12.590 28.160 6.490 1.00 0.00 -ATOM 335 CA LEU 63 -13.210 26.990 7.100 1.00 0.00 -ATOM 336 C LEU 63 -14.300 26.400 6.230 1.00 0.00 -ATOM 337 O LEU 63 -14.430 25.180 6.140 1.00 0.00 -ATOM 338 CB LEU 63 -13.750 27.300 8.490 1.00 0.00 -ATOM 339 CG LEU 63 -12.720 27.850 9.470 1.00 0.00 -ATOM 340 CD1 LEU 63 -13.270 27.930 10.890 1.00 0.00 -ATOM 341 CD2 LEU 63 -11.430 27.030 9.480 1.00 0.00 -ATOM 342 H LEU 63 -12.620 28.910 6.890 1.00 0.00 -ATOM 343 HA LEU 63 -12.510 26.310 7.200 1.00 0.00 -ATOM 344 HB2 LEU 63 -14.470 27.940 8.410 1.00 0.00 -ATOM 345 HB3 LEU 63 -14.130 26.480 8.860 1.00 0.00 -ATOM 346 HG LEU 63 -12.500 28.760 9.190 1.00 0.00 -ATOM 347 1HD1 LEU 63 -12.600 28.280 11.480 1.00 0.00 -ATOM 348 2HD1 LEU 63 -13.530 27.050 11.180 1.00 0.00 -ATOM 349 3HD1 LEU 63 -14.040 28.500 10.900 1.00 0.00 -ATOM 350 1HD2 LEU 63 -11.070 26.990 8.590 1.00 0.00 -ATOM 351 2HD2 LEU 63 -11.610 26.150 9.800 1.00 0.00 -ATOM 352 3HD2 LEU 63 -10.790 27.460 10.060 1.00 0.00 -ATOM 353 N TRP 64 -15.140 27.210 5.630 1.00 0.00 -ATOM 354 CA TRP 64 -16.210 26.690 4.790 1.00 0.00 -ATOM 355 C TRP 64 -15.630 25.940 3.610 1.00 0.00 -ATOM 356 O TRP 64 -16.220 24.980 3.100 1.00 0.00 -ATOM 357 CB TRP 64 -17.200 27.740 4.300 1.00 0.00 -ATOM 358 CB TRP 64 -17.070 27.880 4.300 1.00 0.00 -ATOM 359 CG TRP 64 -16.500 28.720 3.430 1.00 0.00 -ATOM 360 CG TRP 64 -18.030 28.190 5.430 1.00 0.00 -ATOM 361 CD1 TRP 64 -15.960 29.930 3.770 1.00 0.00 -ATOM 362 CD1 TRP 64 -17.800 29.050 6.460 1.00 0.00 -ATOM 363 CD2 TRP 64 -16.260 28.550 2.030 1.00 0.00 -ATOM 364 CD2 TRP 64 -19.330 27.640 5.650 1.00 0.00 -ATOM 365 NE1 TRP 64 -15.390 30.570 2.720 1.00 0.00 -ATOM 366 NE1 TRP 64 -18.870 29.080 7.300 1.00 0.00 -ATOM 367 CE2 TRP 64 -15.570 29.710 1.620 1.00 0.00 -ATOM 368 CE2 TRP 64 -19.830 28.220 6.820 1.00 0.00 -ATOM 369 CE3 TRP 64 -16.580 27.520 1.130 1.00 0.00 -ATOM 370 CE3 TRP 64 -20.110 26.720 4.950 1.00 0.00 -ATOM 371 CZ2 TRP 64 -15.180 29.850 0.270 1.00 0.00 -ATOM 372 CZ2 TRP 64 -21.090 27.900 7.320 1.00 0.00 -ATOM 373 CZ3 TRP 64 -16.180 27.680 -0.190 1.00 0.00 -ATOM 374 CZ3 TRP 64 -21.360 26.390 5.440 1.00 0.00 -ATOM 375 CH2 TRP 64 -15.490 28.840 -0.590 1.00 0.00 -ATOM 376 CH2 TRP 64 -21.840 26.980 6.610 1.00 0.00 -ATOM 377 H TRP 64 -15.060 28.060 5.740 1.00 0.00 -ATOM 378 HA TRP 64 -16.710 26.040 5.330 1.00 0.00 -ATOM 379 HB2 TRP 64 -17.910 27.310 3.800 1.00 0.00 -ATOM 380 HB2 TRP 64 -16.510 28.650 4.110 1.00 0.00 -ATOM 381 HB3 TRP 64 -17.600 28.200 5.060 1.00 0.00 -ATOM 382 HB3 TRP 64 -17.550 27.640 3.500 1.00 0.00 -ATOM 383 HD1 TRP 64 -15.990 30.280 4.630 1.00 0.00 -ATOM 384 HD1 TRP 64 -17.030 29.550 6.570 1.00 0.00 -ATOM 385 HE1 TRP 64 -15.010 31.340 2.730 1.00 0.00 -ATOM 386 HE1 TRP 64 -18.940 29.560 8.010 1.00 0.00 -ATOM 387 HE3 TRP 64 -17.010 26.810 1.340 1.00 0.00 -ATOM 388 HE3 TRP 64 -19.790 26.320 4.170 1.00 0.00 -ATOM 389 HZ2 TRP 64 -14.700 30.690 0.050 1.00 0.00 -ATOM 390 HZ2 TRP 64 -21.380 28.310 8.110 1.00 0.00 -ATOM 391 HZ3 TRP 64 -16.320 27.150 -0.890 1.00 0.00 -ATOM 392 HZ3 TRP 64 -21.920 25.800 5.040 1.00 0.00 -ATOM 393 HH2 TRP 64 -15.190 29.070 -1.490 1.00 0.00 -ATOM 394 HH2 TRP 64 -22.670 26.800 6.980 1.00 0.00 -ATOM 395 N LYS 65 -14.490 26.390 3.130 1.00 0.00 -ATOM 396 CA LYS 65 -13.840 25.750 1.970 1.00 0.00 -ATOM 397 C LYS 65 -13.240 24.410 2.340 1.00 0.00 -ATOM 398 O LYS 65 -13.320 23.450 1.600 1.00 0.00 -ATOM 399 CB LYS 65 -12.800 26.650 1.350 1.00 0.00 -ATOM 400 CG LYS 65 -12.320 26.140 0.010 1.00 0.00 -ATOM 401 CD LYS 65 -11.810 27.210 -0.900 1.00 0.00 -ATOM 402 CE LYS 65 -11.760 26.740 -2.340 1.00 0.00 -ATOM 403 NZ LYS 65 -11.210 27.820 -3.170 1.00 0.00 -ATOM 404 H LYS 65 -14.100 27.060 3.510 1.00 0.00 -ATOM 405 HA LYS 65 -14.530 25.580 1.290 1.00 0.00 -ATOM 406 HB2 LYS 65 -13.180 27.540 1.230 1.00 0.00 -ATOM 407 HB3 LYS 65 -12.050 26.720 1.950 1.00 0.00 -ATOM 408 HG2 LYS 65 -11.610 25.490 0.160 1.00 0.00 -ATOM 409 HG3 LYS 65 -13.050 25.680 -0.430 1.00 0.00 -ATOM 410 HD2 LYS 65 -12.380 27.990 -0.830 1.00 0.00 -ATOM 411 HD3 LYS 65 -10.920 27.470 -0.620 1.00 0.00 -ATOM 412 HE2 LYS 65 -11.190 25.960 -2.410 1.00 0.00 -ATOM 413 HE3 LYS 65 -12.650 26.510 -2.650 1.00 0.00 -ATOM 414 HZ1 LYS 65 -11.180 27.560 -4.020 1.00 0.00 -ATOM 415 HZ2 LYS 65 -10.390 28.030 -2.900 1.00 0.00 -ATOM 416 HZ3 LYS 65 -11.740 28.540 -3.100 1.00 0.00 -ATOM 417 N GLN 66 -12.620 24.340 3.540 1.00 0.00 -ATOM 418 CA GLN 66 -12.150 23.040 4.030 1.00 0.00 -ATOM 419 C GLN 66 -13.310 22.060 4.110 1.00 0.00 -ATOM 420 O GLN 66 -13.190 20.910 3.670 1.00 0.00 -ATOM 421 CB GLN 66 -11.540 23.190 5.400 1.00 0.00 -ATOM 422 CG GLN 66 -10.270 24.040 5.450 1.00 0.00 -ATOM 423 CD GLN 66 -9.720 24.140 6.840 1.00 0.00 -ATOM 424 OE1 GLN 66 -9.660 23.150 7.570 1.00 0.00 -ATOM 425 NE2 GLN 66 -9.280 25.340 7.220 1.00 0.00 -ATOM 426 H GLN 66 -12.490 25.050 4.010 1.00 0.00 -ATOM 427 HA GLN 66 -11.470 22.680 3.420 1.00 0.00 -ATOM 428 HB2 GLN 66 -12.200 23.590 5.990 1.00 0.00 -ATOM 429 HB3 GLN 66 -11.340 22.310 5.740 1.00 0.00 -ATOM 430 HG2 GLN 66 -9.600 23.640 4.870 1.00 0.00 -ATOM 431 HG3 GLN 66 -10.460 24.930 5.110 1.00 0.00 -ATOM 432 1HE2 GLN 66 -8.930 25.450 8.000 1.00 0.00 -ATOM 433 2HE2 GLN 66 -9.330 26.010 6.680 1.00 0.00 -ATOM 434 N GLN 67 -14.450 22.500 4.640 1.00 0.00 -ATOM 435 CA GLN 67 -15.620 21.640 4.730 1.00 0.00 -ATOM 436 C GLN 67 -16.060 21.190 3.340 1.00 0.00 -ATOM 437 O GLN 67 -16.330 20.020 3.100 1.00 0.00 -ATOM 438 CB GLN 67 -16.770 22.290 5.510 1.00 0.00 -ATOM 439 CG GLN 67 -17.960 21.370 5.640 1.00 0.00 -ATOM 440 CD GLN 67 -19.190 22.000 6.290 1.00 0.00 -ATOM 441 OE1 GLN 67 -19.610 23.080 5.890 1.00 0.00 -ATOM 442 NE2 GLN 67 -19.740 21.340 7.290 1.00 0.00 -ATOM 443 H GLN 67 -14.500 23.310 4.930 1.00 0.00 -ATOM 444 HA GLN 67 -15.360 20.830 5.230 1.00 0.00 -ATOM 445 HB2 GLN 67 -16.450 22.530 6.400 1.00 0.00 -ATOM 446 HB3 GLN 67 -17.040 23.100 5.060 1.00 0.00 -ATOM 447 HG2 GLN 67 -18.210 21.060 4.750 1.00 0.00 -ATOM 448 HG3 GLN 67 -17.700 20.590 6.160 1.00 0.00 -ATOM 449 1HE2 GLN 67 -20.430 21.660 7.690 1.00 0.00 -ATOM 450 2HE2 GLN 67 -19.410 20.590 7.540 1.00 0.00 -ATOM 451 N HIS 68 -16.170 22.130 2.420 1.00 0.00 -ATOM 452 CA HIS 68 -16.580 21.830 1.050 1.00 0.00 -ATOM 453 C HIS 68 -15.660 20.830 0.390 1.00 0.00 -ATOM 454 O HIS 68 -16.110 19.870 -0.230 1.00 0.00 -ATOM 455 CB HIS 68 -16.500 23.120 0.220 1.00 0.00 -ATOM 456 CB HIS 68 -16.710 23.130 0.260 1.00 0.00 -ATOM 457 CG HIS 68 -16.360 23.110 -1.270 1.00 0.00 -ATOM 458 CG HIS 68 -17.490 22.690 -0.940 1.00 0.00 -ATOM 459 ND1 HIS 68 -15.360 23.470 -2.140 1.00 0.00 -ATOM 460 ND1 HIS 68 -17.090 23.010 -2.210 1.00 0.00 -ATOM 461 CD2 HIS 68 -17.320 22.630 -2.110 1.00 0.00 -ATOM 462 CD2 HIS 68 -18.570 21.920 -1.100 1.00 0.00 -ATOM 463 CE1 HIS 68 -15.660 23.290 -3.400 1.00 0.00 -ATOM 464 CE1 HIS 68 -17.960 22.490 -3.060 1.00 0.00 -ATOM 465 NE2 HIS 68 -16.880 22.780 -3.390 1.00 0.00 -ATOM 466 NE2 HIS 68 -18.910 21.800 -2.400 1.00 0.00 -ATOM 467 H HIS 68 -16.000 22.950 2.630 1.00 0.00 -ATOM 468 HA HIS 68 -17.490 21.490 1.050 1.00 0.00 -ATOM 469 HB2 HIS 68 -17.300 23.630 0.420 1.00 0.00 -ATOM 470 HB2 HIS 68 -17.190 23.810 0.770 1.00 0.00 -ATOM 471 HB3 HIS 68 -15.750 23.630 0.560 1.00 0.00 -ATOM 472 HB3 HIS 68 -15.840 23.480 0.010 1.00 0.00 -ATOM 473 HD1 HIS 68 -14.610 23.780 -1.880 1.00 0.00 -ATOM 474 HD1 HIS 68 -16.400 23.470 -2.430 1.00 0.00 -ATOM 475 HD2 HIS 68 -18.140 22.270 -1.850 1.00 0.00 -ATOM 476 HD2 HIS 68 -19.030 21.520 -0.400 1.00 0.00 -ATOM 477 HE1 HIS 68 -15.130 23.470 -4.150 1.00 0.00 -ATOM 478 HE1 HIS 68 -17.930 22.590 -3.980 1.00 0.00 -ATOM 479 N LEU 69 -14.350 21.050 0.490 1.00 0.00 -ATOM 480 CA LEU 69 -13.420 20.190 -0.210 1.00 0.00 -ATOM 481 C LEU 69 -13.470 18.790 0.350 1.00 0.00 -ATOM 482 O LEU 69 -13.360 17.800 -0.400 1.00 0.00 -ATOM 483 CB LEU 69 -11.990 20.780 -0.170 1.00 0.00 -ATOM 484 CG LEU 69 -11.770 22.080 -0.980 1.00 0.00 -ATOM 485 CD1 LEU 69 -10.420 22.710 -0.640 1.00 0.00 -ATOM 486 CD2 LEU 69 -11.920 21.880 -2.460 1.00 0.00 -ATOM 487 H LEU 69 -14.060 21.710 0.970 1.00 0.00 -ATOM 488 HA LEU 69 -13.700 20.150 -1.150 1.00 0.00 -ATOM 489 HB2 LEU 69 -11.760 20.960 0.750 1.00 0.00 -ATOM 490 HB3 LEU 69 -11.380 20.110 -0.500 1.00 0.00 -ATOM 491 HG LEU 69 -12.460 22.720 -0.710 1.00 0.00 -ATOM 492 1HD1 LEU 69 -10.350 22.820 0.320 1.00 0.00 -ATOM 493 2HD1 LEU 69 -10.340 23.560 -1.060 1.00 0.00 -ATOM 494 3HD1 LEU 69 -9.710 22.130 -0.940 1.00 0.00 -ATOM 495 1HD2 LEU 69 -12.780 21.480 -2.640 1.00 0.00 -ATOM 496 2HD2 LEU 69 -11.230 21.290 -2.770 1.00 0.00 -ATOM 497 3HD2 LEU 69 -11.850 22.720 -2.910 1.00 0.00 -ATOM 498 N LYS 70 -13.600 18.670 1.650 1.00 0.00 -ATOM 499 CA LYS 70 -13.730 17.360 2.260 1.00 0.00 -ATOM 500 C LYS 70 -15.030 16.660 1.830 1.00 0.00 -ATOM 501 O LYS 70 -15.040 15.490 1.420 1.00 0.00 -ATOM 502 CB LYS 70 -13.640 17.420 3.780 1.00 0.00 -ATOM 503 CG LYS 70 -12.240 17.730 4.230 1.00 0.00 -ATOM 504 CD LYS 70 -12.070 17.610 5.710 1.00 0.00 -ATOM 505 CE LYS 70 -10.970 16.780 6.230 1.00 0.00 -ATOM 506 NZ LYS 70 -10.790 17.210 7.640 1.00 0.00 -ATOM 507 H LYS 70 -13.620 19.380 2.150 1.00 0.00 -ATOM 508 HA LYS 70 -12.980 16.820 1.940 1.00 0.00 -ATOM 509 HB2 LYS 70 -14.240 18.100 4.110 1.00 0.00 -ATOM 510 HB3 LYS 70 -13.910 16.560 4.150 1.00 0.00 -ATOM 511 HG2 LYS 70 -11.620 17.120 3.790 1.00 0.00 -ATOM 512 HG3 LYS 70 -12.010 18.630 3.960 1.00 0.00 -ATOM 513 HD2 LYS 70 -11.970 18.500 6.060 1.00 0.00 -ATOM 514 HD3 LYS 70 -12.900 17.250 6.060 1.00 0.00 -ATOM 515 HE2 LYS 70 -11.200 15.840 6.180 1.00 0.00 -ATOM 516 HE3 LYS 70 -10.160 16.930 5.720 1.00 0.00 -ATOM 517 HZ1 LYS 70 -10.130 16.740 8.010 1.00 0.00 -ATOM 518 HZ2 LYS 70 -11.540 17.070 8.090 1.00 0.00 -ATOM 519 HZ3 LYS 70 -10.580 18.080 7.660 1.00 0.00 -ATOM 520 N LYS 71 -16.150 17.370 1.870 1.00 0.00 -ATOM 521 CA LYS 71 -17.420 16.760 1.470 1.00 0.00 -ATOM 522 C LYS 71 -17.390 16.350 -0.010 1.00 0.00 -ATOM 523 O LYS 71 -17.960 15.320 -0.360 1.00 0.00 -ATOM 524 CB LYS 71 -18.580 17.690 1.830 1.00 0.00 -ATOM 525 CG LYS 71 -18.750 17.720 3.380 1.00 0.00 -ATOM 526 CD LYS 71 -19.960 18.420 3.930 1.00 0.00 -ATOM 527 CE LYS 71 -20.270 18.230 5.410 1.00 0.00 -ATOM 528 NZ LYS 71 -21.650 18.770 5.670 1.00 0.00 -ATOM 529 H LYS 71 -16.130 18.190 2.140 1.00 0.00 -ATOM 530 HA LYS 71 -17.530 15.940 1.990 1.00 0.00 -ATOM 531 HB2 LYS 71 -18.390 18.590 1.510 1.00 0.00 -ATOM 532 HB3 LYS 71 -19.390 17.380 1.410 1.00 0.00 -ATOM 533 HG2 LYS 71 -18.770 16.800 3.690 1.00 0.00 -ATOM 534 HG3 LYS 71 -17.960 18.140 3.760 1.00 0.00 -ATOM 535 HD2 LYS 71 -19.850 19.370 3.770 1.00 0.00 -ATOM 536 HD3 LYS 71 -20.730 18.120 3.430 1.00 0.00 -ATOM 537 HE2 LYS 71 -20.230 17.290 5.640 1.00 0.00 -ATOM 538 HE3 LYS 71 -19.620 18.700 5.950 1.00 0.00 -ATOM 539 HZ1 LYS 71 -21.850 18.670 6.530 1.00 0.00 -ATOM 540 HZ2 LYS 71 -22.240 18.330 5.170 1.00 0.00 -ATOM 541 HZ3 LYS 71 -21.670 19.640 5.450 1.00 0.00 -ATOM 542 N GLU 72 -16.800 17.160 -0.860 1.00 0.00 -ATOM 543 CA GLU 72 -16.700 16.810 -2.260 1.00 0.00 -ATOM 544 C GLU 72 -15.960 15.490 -2.480 1.00 0.00 -ATOM 545 O GLU 72 -16.240 14.820 -3.470 1.00 0.00 -ATOM 546 CB GLU 72 -16.020 17.920 -3.060 1.00 0.00 -ATOM 547 CG GLU 72 -16.870 19.140 -3.380 1.00 0.00 -ATOM 548 CD GLU 72 -18.050 18.820 -4.260 1.00 0.00 -ATOM 549 OE1 GLU 72 -19.260 19.050 -3.890 1.00 0.00 -ATOM 550 OE2 GLU 72 -17.820 18.300 -5.390 1.00 0.00 -ATOM 551 H GLU 72 -16.460 17.900 -0.580 1.00 0.00 -ATOM 552 HA GLU 72 -17.610 16.700 -2.610 1.00 0.00 -ATOM 553 HB2 GLU 72 -15.240 18.210 -2.570 1.00 0.00 -ATOM 554 HB3 GLU 72 -15.720 17.540 -3.900 1.00 0.00 -ATOM 555 HG2 GLU 72 -17.190 19.530 -2.550 1.00 0.00 -ATOM 556 HG3 GLU 72 -16.320 19.810 -3.820 1.00 0.00 -ATOM 557 N LYS 73 -15.040 15.140 -1.590 1.00 0.00 -ATOM 558 CA LYS 73 -14.240 13.930 -1.670 1.00 0.00 -ATOM 559 C LYS 73 -14.880 12.820 -0.810 1.00 0.00 -ATOM 560 O LYS 73 -14.330 11.730 -0.640 1.00 0.00 -ATOM 561 CB LYS 73 -12.790 14.190 -1.280 1.00 0.00 -ATOM 562 CG LYS 73 -11.930 15.020 -2.210 1.00 0.00 -ATOM 563 CD LYS 73 -11.550 14.310 -3.480 1.00 0.00 -ATOM 564 CE LYS 73 -10.650 15.130 -4.410 1.00 0.00 -ATOM 565 NZ LYS 73 -11.350 16.260 -5.010 1.00 0.00 -ATOM 566 H LYS 73 -14.910 15.660 -0.920 1.00 0.00 -ATOM 567 HA LYS 73 -14.250 13.620 -2.600 1.00 0.00 -ATOM 568 HB2 LYS 73 -12.790 14.630 -0.410 1.00 0.00 -ATOM 569 HB3 LYS 73 -12.360 13.330 -1.160 1.00 0.00 -ATOM 570 HG2 LYS 73 -12.410 15.830 -2.430 1.00 0.00 -ATOM 571 HG3 LYS 73 -11.120 15.270 -1.740 1.00 0.00 -ATOM 572 HD2 LYS 73 -11.100 13.490 -3.250 1.00 0.00 -ATOM 573 HD3 LYS 73 -12.370 14.080 -3.960 1.00 0.00 -ATOM 574 HE2 LYS 73 -9.890 15.450 -3.910 1.00 0.00 -ATOM 575 HE3 LYS 73 -10.320 14.550 -5.120 1.00 0.00 -ATOM 576 HZ1 LYS 73 -10.800 16.690 -5.550 1.00 0.00 -ATOM 577 HZ2 LYS 73 -11.630 16.810 -4.370 1.00 0.00 -ATOM 578 HZ3 LYS 73 -12.050 15.960 -5.480 1.00 0.00 -ATOM 579 N GLY 74 -16.080 13.040 -0.280 1.00 0.00 -ATOM 580 CA GLY 74 -16.750 12.060 0.530 1.00 0.00 -ATOM 581 C GLY 74 -16.220 11.820 1.940 1.00 0.00 -ATOM 582 O GLY 74 -16.580 10.750 2.490 1.00 0.00 -ATOM 583 H GLY 74 -16.460 13.800 -0.420 1.00 0.00 -ATOM 584 HA2 GLY 74 -17.680 12.320 0.600 1.00 0.00 -ATOM 585 HA3 GLY 74 -16.730 11.210 0.050 1.00 0.00 -ATOM 586 N LEU 75 -15.490 12.790 2.470 1.00 0.00 -ATOM 587 CA LEU 75 -14.840 12.800 3.790 1.00 0.00 -ATOM 588 C LEU 75 -15.430 13.870 4.700 1.00 0.00 -ATOM 589 O LEU 75 -16.180 14.760 4.250 1.00 0.00 -ATOM 590 CB LEU 75 -13.310 12.990 3.650 1.00 0.00 -ATOM 591 CG LEU 75 -12.600 11.880 2.870 1.00 0.00 -ATOM 592 CD1 LEU 75 -11.300 12.230 2.170 1.00 0.00 -ATOM 593 CD2 LEU 75 -12.240 10.750 3.870 1.00 0.00 -ATOM 594 H LEU 75 -15.400 13.500 1.990 1.00 0.00 -ATOM 595 HA LEU 75 -15.000 11.930 4.210 1.00 0.00 -ATOM 596 HB2 LEU 75 -13.140 13.830 3.210 1.00 0.00 -ATOM 597 HB3 LEU 75 -12.920 13.040 4.540 1.00 0.00 -ATOM 598 HG LEU 75 -13.230 11.520 2.210 1.00 0.00 -ATOM 599 1HD1 LEU 75 -10.980 11.460 1.690 1.00 0.00 -ATOM 600 2HD1 LEU 75 -10.650 12.500 2.820 1.00 0.00 -ATOM 601 3HD1 LEU 75 -11.460 12.940 1.550 1.00 0.00 -ATOM 602 1HD2 LEU 75 -13.020 10.490 4.360 1.00 0.00 -ATOM 603 2HD2 LEU 75 -11.560 11.070 4.480 1.00 0.00 -ATOM 604 3HD2 LEU 75 -11.890 10.000 3.380 1.00 0.00 -ATOM 605 N PHE 76 -15.100 13.790 5.990 1.00 0.00 -ATOM 606 CA PHE 76 -15.670 14.560 7.080 1.00 0.00 -ATOM 607 C PHE 76 -14.600 15.450 7.690 1.00 0.00 -ATOM 608 O PHE 76 -13.480 14.930 7.600 1.00 0.00 -ATOM 609 CB PHE 76 -16.180 13.660 8.210 1.00 0.00 -ATOM 610 CB PHE 76 -16.210 13.720 8.220 1.00 0.00 -ATOM 611 CG PHE 76 -17.350 12.790 7.800 1.00 0.00 -ATOM 612 CG PHE 76 -17.230 12.630 8.170 1.00 0.00 -ATOM 613 CD1 PHE 76 -17.390 11.450 8.140 1.00 0.00 -ATOM 614 CD1 PHE 76 -16.820 11.300 8.290 1.00 0.00 -ATOM 615 CD2 PHE 76 -18.380 13.360 7.070 1.00 0.00 -ATOM 616 CD2 PHE 76 -18.590 12.860 8.010 1.00 0.00 -ATOM 617 CE1 PHE 76 -18.470 10.680 7.770 1.00 0.00 -ATOM 618 CE1 PHE 76 -17.700 10.240 8.270 1.00 0.00 -ATOM 619 CE2 PHE 76 -19.460 12.580 6.670 1.00 0.00 -ATOM 620 CE2 PHE 76 -19.480 11.800 8.000 1.00 0.00 -ATOM 621 CZ PHE 76 -19.480 11.250 7.020 1.00 0.00 -ATOM 622 CZ PHE 76 -19.060 10.490 8.140 1.00 0.00 -ATOM 623 OXT PHE 76 -14.900 16.490 8.300 1.00 0.00 -ATOM 624 H PHE 76 -14.490 13.230 6.200 1.00 0.00 -ATOM 625 HA PHE 76 -16.410 15.110 6.740 1.00 0.00 -ATOM 626 HB2 PHE 76 -15.450 13.090 8.510 1.00 0.00 -ATOM 627 HB2 PHE 76 -15.430 13.320 8.630 1.00 0.00 -ATOM 628 HB3 PHE 76 -16.440 14.220 8.960 1.00 0.00 -ATOM 629 HB3 PHE 76 -16.560 14.360 8.860 1.00 0.00 -ATOM 630 HD1 PHE 76 -16.700 11.080 8.630 1.00 0.00 -ATOM 631 HD1 PHE 76 -15.910 11.130 8.400 1.00 0.00 -ATOM 632 HD2 PHE 76 -18.350 14.260 6.840 1.00 0.00 -ATOM 633 HD2 PHE 76 -18.900 13.730 7.910 1.00 0.00 -ATOM 634 HE1 PHE 76 -18.510 9.780 8.020 1.00 0.00 -ATOM 635 HE1 PHE 76 -17.380 9.370 8.350 1.00 0.00 -ATOM 636 HE2 PHE 76 -20.160 12.950 6.180 1.00 0.00 -ATOM 637 HE2 PHE 76 -20.390 11.980 7.890 1.00 0.00 -ATOM 638 HZ PHE 76 -20.200 10.720 6.750 1.00 0.00 -ATOM 639 HZ PHE 76 -19.670 9.800 8.150 1.00 0.00 -ATOM 640 S SO4 77 -9.080 13.780 7.260 1.00 0.00 -ATOM 641 S SO4 77 -9.780 12.830 6.870 1.00 0.00 -ATOM 642 O1 SO4 77 -9.110 13.700 5.770 1.00 0.00 -ATOM 643 O1 SO4 77 -10.260 11.520 7.200 1.00 0.00 -ATOM 644 O2 SO4 77 -7.900 12.930 7.630 1.00 0.00 -ATOM 645 O2 SO4 77 -10.780 13.900 7.100 1.00 0.00 -ATOM 646 O3 SO4 77 -10.530 13.790 7.470 1.00 0.00 -ATOM 647 O3 SO4 77 -9.640 13.030 5.430 1.00 0.00 -ATOM 648 O4 SO4 77 -8.650 15.090 7.690 1.00 0.00 -ATOM 649 O4 SO4 77 -8.490 12.860 7.590 1.00 0.00 -ATOM 650 C ACT 80 -14.900 33.440 4.740 1.00 0.00 -ATOM 651 C ACT 80 -14.420 31.170 6.910 1.00 0.00 -ATOM 652 C ACT 80 -14.540 31.030 6.880 1.00 0.00 -ATOM 653 O ACT 80 -16.130 33.900 4.730 1.00 0.00 -ATOM 654 O ACT 80 -13.190 30.820 7.380 1.00 0.00 -ATOM 655 O ACT 80 -14.990 32.240 6.840 1.00 0.00 -ATOM 656 OXT ACT 80 -14.130 33.890 3.870 1.00 0.00 -ATOM 657 OXT ACT 80 -15.280 31.160 7.800 1.00 0.00 -ATOM 658 OXT ACT 80 -13.340 30.790 7.070 1.00 0.00 -ATOM 659 CH3 ACT 80 -14.420 32.560 5.850 1.00 0.00 -ATOM 660 CH3 ACT 80 -14.850 30.250 5.760 1.00 0.00 -ATOM 661 CH3 ACT 80 -15.560 29.900 7.060 1.00 0.00 -ATOM 662 H1 ACT 80 -15.160 32.330 6.420 1.00 0.00 -ATOM 663 H1 ACT 80 -14.170 30.240 5.080 1.00 0.00 -ATOM 664 H1 ACT 80 -16.440 30.230 6.870 1.00 0.00 -ATOM 665 H2 ACT 80 -13.760 33.030 6.370 1.00 0.00 -ATOM 666 H2 ACT 80 -15.670 30.570 5.380 1.00 0.00 -ATOM 667 H2 ACT 80 -15.530 29.590 7.970 1.00 0.00 -ATOM 668 H3 ACT 80 -14.040 31.760 5.490 1.00 0.00 -ATOM 669 H3 ACT 80 -14.970 29.360 6.090 1.00 0.00 -ATOM 670 H3 ACT 80 -15.350 29.180 6.460 1.00 0.00 -ATOM 671 O HOH 1001 -0.550 5.880 4.300 1.00 0.00 -ATOM 672 O HOH 1002 -11.600 30.460 7.940 1.00 0.00 -ATOM 673 O HOH 1002 -15.100 33.300 1.810 1.00 0.00 -ATOM 674 O HOH 1003 0.820 18.870 7.480 1.00 0.00 -ATOM 675 O HOH 1004 -14.090 23.270 8.270 1.00 0.00 -ATOM 676 O HOH 1005 -9.690 18.840 -3.490 1.00 0.00 -ATOM 677 O HOH 1006 -6.010 20.260 7.550 1.00 0.00 -ATOM 678 O HOH 1007 -15.080 13.470 -5.430 1.00 0.00 -ATOM 679 O HOH 1008 -0.430 15.880 4.970 1.00 0.00 -ATOM 680 O HOH 1009 -12.240 18.320 -2.980 1.00 0.00 -ATOM 681 O HOH 1010 -8.250 29.240 7.920 1.00 0.00 -ATOM 682 O HOH 1011 -19.850 13.740 1.270 1.00 0.00 -ATOM 683 O HOH 1012 -0.190 18.940 -5.280 1.00 0.00 -ATOM 684 O HOH 1013 -0.620 7.040 0.400 1.00 0.00 -ATOM 685 O HOH 1014 -16.480 18.570 7.440 1.00 0.00 -ATOM 686 O HOH 1015 -8.110 31.590 4.200 1.00 0.00 -ATOM 687 O HOH 1016 -4.950 6.420 5.630 1.00 0.00 -ATOM 688 O HOH 1017 1.070 11.300 -0.700 1.00 0.00 -ATOM 689 O HOH 1018 -7.880 20.180 -1.840 1.00 0.00 -ATOM 690 O HOH 1019 -8.790 32.550 1.610 1.00 0.00 -ATOM 691 O HOH 1020 -7.960 25.730 9.960 1.00 0.00 -ATOM 692 O HOH 1021 -2.300 12.670 11.240 1.00 0.00 -ATOM 693 O HOH 1022 -1.680 25.950 8.830 1.00 0.00 -ATOM 694 O HOH 1023 -3.000 4.310 5.860 1.00 0.00 -ATOM 695 O HOH 1024 -19.080 13.500 4.000 1.00 0.00 -ATOM 696 O HOH 1025 0.280 10.140 9.220 1.00 0.00 -ATOM 697 O HOH 1026 -12.420 14.450 10.060 1.00 0.00 -ATOM 698 O HOH 1027 1.250 28.290 7.090 1.00 0.00 -ATOM 699 O HOH 1028 -13.590 15.290 -6.220 1.00 0.00 -ATOM 700 O HOH 1029 -7.850 22.400 -3.430 1.00 0.00 -ATOM 701 O HOH 1030 -13.400 19.390 -5.200 1.00 0.00 -ATOM 702 O HOH 1031 0.250 17.100 9.430 1.00 0.00 -ATOM 703 O HOH 1032 1.040 12.760 -3.150 1.00 0.00 -ATOM 704 O HOH 1033 3.430 19.850 7.600 1.00 0.00 -ATOM 705 O HOH 1034 -14.760 20.660 8.330 1.00 0.00 -ATOM 706 O HOH 1035 0.570 21.250 -6.830 1.00 0.00 -ATOM 707 O HOH 1036 -0.530 14.950 -3.540 1.00 0.00 -ATOM 708 O HOH 1037 -7.610 17.050 -4.660 1.00 0.00 -ATOM 709 O HOH 1038 -8.990 24.640 -3.150 1.00 0.00 -ATOM 710 O HOH 1039 -21.420 24.470 7.460 1.00 0.00 -ATOM 711 O HOH 1040 -18.170 9.210 3.860 1.00 0.00 -ATOM 712 O HOH 1041 -9.690 32.210 6.290 1.00 0.00 -ATOM 713 O HOH 1042 -11.100 20.710 7.990 1.00 0.00 -ATOM 714 O HOH 1043 -5.900 5.760 7.690 1.00 0.00 -ATOM 715 O HOH 1044 -16.030 19.580 -6.120 1.00 0.00 -ATOM 716 O HOH 1045 -19.870 18.200 -1.490 1.00 0.00 -ATOM 717 O HOH 1046 -5.490 21.040 -4.590 1.00 0.00 -ATOM 718 O HOH 1047 -20.200 13.310 -2.710 1.00 0.00 -ATOM 719 O HOH 1048 -9.450 20.710 -5.550 1.00 0.00 -ATOM 720 O HOH 1049 -16.750 29.010 9.480 1.00 0.00 -ATOM 721 O HOH 1050 -1.380 29.660 9.480 1.00 0.00 -ATOM 722 O HOH 1051 -21.250 18.270 8.360 1.00 0.00 -ATOM 723 O HOH 1052 -18.840 16.740 -6.800 1.00 0.00 -ATOM 724 O HOH 1053 -11.020 34.250 1.990 1.00 0.00 -ATOM 725 O HOH 1054 -11.450 25.190 -5.160 1.00 0.00 -ATOM 726 O HOH 1055 -18.540 14.850 -4.260 1.00 0.00 -ATOM 727 O HOH 1056 -14.140 34.780 8.210 1.00 0.00 -ATOM 728 O HOH 1057 -5.490 31.340 6.880 1.00 0.00 -ATOM 729 O HOH 1058 -8.690 30.140 9.980 1.00 0.00 -ATOM 730 O HOH 1059 -1.860 22.590 -6.800 1.00 0.00 -ATOM 731 O HOH 1060 -13.000 33.170 0.000 1.00 0.00 -TER -ENDMDL