Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.0.1/data/Amber/amber96-docking.ini @ 9:2cff9609f2c7
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| author | marcel |
|---|---|
| date | Tue, 15 Nov 2011 10:40:26 -0500 |
| parents | |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.0.1/data/Amber/amber96-docking.ini Tue Nov 15 10:40:26 2011 -0500 @@ -0,0 +1,1666 @@ +; This file contains parameter needed for nonbonded ScoringComponents. +; The parameters were converted from parm96.dat using amber2ini and all sections for bonded parameters were removed since are not needed for docking. +; Furthermore, lennard-jones and AtomType parameters for some metal ions were obtained from the sources indicated in the comment column and added to this file. + +[Options] +key:0 +@SCEE=1.2 +; please check the settings for SCEE! AMBER91/89a requires a value of 2.0 here! + + + + +[HydrophilicTypes] +; ignored +; +C H HO N NA NB NC N2 NT N2 N3 N* O OH OS P O2 + + +[HydrogenBonds] +ver:version key:I key:J value:A value:B +@unit_A=kcal/mol*A^12 +@unit_B=kcal/mol*A^10 +; +; +; Rev I J A B +; --- --- --- ---------- ---------- + 1.0 HW OW 0.0000 0.0000 + + +[AtomTypes] +value:ver key:type value:mass value:comment +@unit=g/mol +; +; +; Rev Type mass comment +; --- ---- ---------- ---------------------------------- + 1.0 BR 79.90000 "bromine" + 1.0 C 12.01000 "sp2 C carbonyl group " + 1.0 F 19.00000 "fluorine" + 1.0 I 126.90000 "iodine" + 1.0 H 1.00800 "H bonded to nitrogen atoms" + 1.0 IM 35.45000 "assumed to be Cl-" + 1.0 IP 22.99000 "assumed to be Na+" + 1.0 IB 131.00000 "'big ion w/ waters' for vacuum (Na+, 6H2O)" + 1.0 N 14.01000 "sp2 nitrogen in amide groups" + 1.0 O 16.00000 "carbonyl group oxygen" + 1.0 P 30.97000 "phosphate" + 1.0 S 32.06000 "sulphur in disulfide linkage" + 1.0 Cu 63.55000 "copper" + 1.0 Fe 55.00000 "iron" + 1.0 Li 6.94000 "lithium" + 1.0 K 39.10000 "potassium" + 1.0 Rb 85.47000 "rubidium" + 1.0 Cs 132.91000 "cesium" + ant Cl 35.450 "same as cl" + 2.0 Ca 40.08000 "calcium" + 1.0 Mg 24.30500 "magnesium" + ant Zn 65.4 "Zn2+, taken from parm99.dat (antechamber)" + + +[LennardJones] +ver:version key:I value:R value:epsilon +@unit_R=Angstrom +@unit_epsilon=kcal/mol +@format=RE +; +; +; Rev I R epsilon comment +; --- --- ---------- ---------- ------------------------- + 1.0 Ca 1.600000 0.100000 " calcium from parm91.dat" + 1.0 H 0.600000 0.015700 " !Ferguson base pair geom." + 1.0 O 1.661200 0.210000 " OPLS" + 1.0 C 1.908000 0.086000 " OPLS" + 1.0 N 1.824000 0.170000 " OPLS" + 1.0 S 2.000000 0.250000 " W. Cornell CH3SH and CH3SCH3 FEP's" + 1.0 P 2.100000 0.200000 " JCC,7,(1986),230;" + 1.0 IM 2.470000 0.100000 " Cl- Smith & Dang, JCP 1994,100:5,3757" + 1.0 IB 5.000000 0.100000 " solvated ion for vacuum approximation" + 1.0 Li 1.137000 0.018300 " Li+ Aqvist JPC 1990,94,8021. (adapted)" + 1.0 IP 1.868000 0.002770 " Na+ Aqvist JPC 1990,94,8021. (adapted)" + 1.0 K 2.658000 0.000328 " K+ Aqvist JPC 1990,94,8021. (adapted)" + 1.0 Rb 2.956000 0.000170 " Rb+ Aqvist JPC 1990,94,8021. (adapted)" + 1.0 Cs 3.395000 0.000081 " Cs+ Aqvist JPC 1990,94,8021. (adapted)" + 1.0 I 2.350000 0.400000 " JCC,7,(1986),230;" + 1.0 F 1.750000 0.061000 " Gough et al. JCC 13,(1992),963." + ant Cl 2.47 0.1 " Cl- Smith & Dang, JCP 1994,100:5,3757, taken from parm99.dat (antechamber)" + ant Zn 1.10 0.0125 " Zn2+, Merz,PAK, JACS,113,8262,(1991), taken from parm99.dat (antechamber)" + ant Mg 0.7926 0.8947 " Mg2+ Aqvist JPC 1990,94,8021.(adapted), taken from parm99.dat (antechamber)" +; ant Cl 1.9480 0.2650 "same as cl" +; 1.0 Mg 1.170000 0.100000 " magnesium from parm91.dat" + + +[ResidueImproperTorsions] +key:name +; +; +; res:atom +; ------------- + ALA:N + ALA:C + GLY:N + GLY:C + SER:N + SER:C + THR:N + THR:C + LEU:N + LEU:C + ILE:N + ILE:C + VAL:N + VAL:C + ASN:N + ASN:C + ASN:CG + ASN:ND2 + GLN:N + GLN:C + GLN:CD + GLN:NE2 + ARG:N + ARG:C + ARG:CZ + ARG:NE + ARG:NH1 + ARG:NH2 + HIS:N + HIS:C + HIS:ND1 + HIS:CD2 + HIS:CE1 + HIS:CG + HIS:N + HIS:C + HIS:NE2 + HIS:CD2 + HIS:CE1 + HIS:CG + HIS:N + HIS:C + HIS:ND1 + HIS:NE2 + HIS:CD2 + HIS:CE1 + HIS:CG + TRP:N + TRP:C + TRP:NE1 + TRP:CZ2 + TRP:CH2 + TRP:CZ3 + TRP:CE3 + TRP:CD1 + TRP:CG + PHE:N + PHE:C + PHE:CD2 + PHE:CE2 + PHE:CZ + PHE:CE1 + PHE:CD1 + PHE:CG + TYR:N + TYR:C + TYR:CD2 + TYR:CE2 + TYR:CE1 + TYR:CD1 + TYR:CG + TYR:CZ + GLU:N + GLU:C + GLU:CD + ASP:N + ASP:C + ASP:CG + LYS:N + LYS:C + LYN:N + LYN:C + PRO:C + PRO:N + CYS:N + CYS:C + CYM:N + CYM:C + CYS-S:N + CYS-S:C + MET:N + MET:C + ACE:C + NME:N + ASH:N + ASH:C + ASH:CG + GLH:N + GLH:C + GLH:CD + ALA-N:C + GLY-N:C + SER-N:C + THR-N:C + LEU-N:C + ILE-N:C + VAL-N:C + ASN-N:C + ASN-N:CG + ASN-N:ND2 + GLN-N:C + GLN-N:CD + GLN-N:NE2 + ARG-N:C + ARG-N:CZ + ARG-N:NE + ARG-N:NH1 + ARG-N:NH2 + HIS-N:C + HIS-N:ND1 + HIS-N:CD2 + HIS-N:CE1 + HIS-N:CG + HIS-N:C + HIS-N:NE2 + HIS-N:CD2 + HIS-N:CE1 + HIS-N:CG + HIS-N:C + HIS-N:ND1 + HIS-N:NE2 + HIS-N:CD2 + HIS-N:CE1 + HIS-N:CG + TRP-N:C + TRP-N:NE1 + TRP-N:CZ2 + TRP-N:CH2 + TRP-N:CZ3 + TRP-N:CE3 + TRP-N:CD1 + TRP-N:CG + PHE-N:C + PHE-N:CD2 + PHE-N:CE2 + PHE-N:CZ + PHE-N:CE1 + PHE-N:CD1 + PHE-N:CG + TYR-N:C + TYR-N:CD2 + TYR-N:CE2 + TYR-N:CE1 + TYR-N:CD1 + TYR-N:CG + TYR-N:CZ + GLU-N:C + GLU-N:CD + ASP-N:C + ASP-N:CG + LYS-N:C + PRO-N:C + CYS-N:C + CYS-NS:C + MET-N:C + ALA-C:N + ALA-C:C + GLY-C:N + GLY-C:C + SER-C:N + SER-C:C + THR-C:N + THR-C:C + LEU-C:N + LEU-C:C + ILE-C:N + ILE-C:C + VAL-C:N + VAL-C:C + ASN-C:N + ASN-C:C + ASN-C:CG + ASN-C:ND2 + GLN-C:N + GLN-C:C + GLN-C:CD + GLN-C:NE2 + ARG-C:N + ARG-C:C + ARG-C:CZ + ARG-C:NE + ARG-C:NH1 + ARG-C:NH2 + HIS-C:N + HIS-C:C + HIS-C:ND1 + HIS-C:CD2 + HIS-C:CE1 + HIS-C:CG + HIS-C:N + HIS-C:C + HIS-C:NE2 + HIS-C:CD2 + HIS-C:CE1 + HIS-C:CG + HIS-C:N + HIS-C:C + HIS-C:ND1 + HIS-C:NE2 + HIS-C:CD2 + HIS-C:CE1 + HIS-C:CG + TRP-C:N + TRP-C:C + TRP-C:NE1 + TRP-C:CZ2 + TRP-C:CH2 + TRP-C:CZ3 + TRP-C:CE3 + TRP-C:CD1 + TRP-C:CG + PHE-C:N + PHE-C:C + PHE-C:CD2 + PHE-C:CE2 + PHE-C:CZ + PHE-C:CE1 + PHE-C:CD1 + PHE-C:CG + TYR-C:N + TYR-C:C + TYR-C:CD2 + TYR-C:CE2 + TYR-C:CE1 + TYR-C:CD1 + TYR-C:CG + TYR-C:CZ + GLU-C:N + GLU-C:C + GLU-C:CD + ASP-C:N + ASP-C:C + ASP-C:CG + LYS-C:N + LYS-C:C + PRO-C:C + PRO-C:N + CYS-C:N + CYS-C:C + CYS-CS:N + CYS-CS:C + MET-C:N + MET-C:C + +[ChargesAndTypeNames] +ver:version key:name value:q value:type +@unit_q=e0 + 1.0 ALA:N -0.41570 N + 1.0 ALA:H 0.27190 H + 1.0 ALA:CA 0.03370 CT + 1.0 ALA:HA 0.08230 H1 + 1.0 ALA:CB -0.18250 CT + 1.0 ALA:1HB 0.06030 HC + 1.0 ALA:2HB 0.06030 HC + 1.0 ALA:3HB 0.06030 HC + 1.0 ALA:C 0.59730 C + 1.0 ALA:O -0.56790 O + 1.0 GLY:N -0.41570 N + 1.0 GLY:H 0.27190 H + 1.0 GLY:CA -0.02520 CT + 1.0 GLY:1HA 0.06980 H1 + 1.0 GLY:2HA 0.06980 H1 + 1.0 GLY:C 0.59730 C + 1.0 GLY:O -0.56790 O + 1.0 SER:N -0.41570 N + 1.0 SER:H 0.27190 H + 1.0 SER:CA -0.02490 CT + 1.0 SER:HA 0.08430 H1 + 1.0 SER:CB 0.21170 CT + 1.0 SER:1HB 0.03520 H1 + 1.0 SER:2HB 0.03520 H1 + 1.0 SER:OG -0.65460 OH + 1.0 SER:HG 0.42750 HO + 1.0 SER:C 0.59730 C + 1.0 SER:O -0.56790 O + 1.0 THR:N -0.41570 N + 1.0 THR:H 0.27190 H + 1.0 THR:CA -0.03890 CT + 1.0 THR:HA 0.10070 H1 + 1.0 THR:CB 0.36540 CT + 1.0 THR:HB 0.00430 H1 + 1.0 THR:CG2 -0.24380 CT + 1.0 THR:1HG2 0.06420 HC + 1.0 THR:2HG2 0.06420 HC + 1.0 THR:3HG2 0.06420 HC + 1.0 THR:OG1 -0.67610 OH + 1.0 THR:HG1 0.41020 HO + 1.0 THR:C 0.59730 C + 1.0 THR:O -0.56790 O + 1.0 LEU:N -0.41570 N + 1.0 LEU:H 0.27190 H + 1.0 LEU:CA -0.05180 CT + 1.0 LEU:HA 0.09220 H1 + 1.0 LEU:CB -0.11020 CT + 1.0 LEU:1HB 0.04570 HC + 1.0 LEU:2HB 0.04570 HC + 1.0 LEU:CG 0.35310 CT + 1.0 LEU:HG -0.03610 HC + 1.0 LEU:CD1 -0.41210 CT + 1.0 LEU:1HD1 0.10000 HC + 1.0 LEU:2HD1 0.10000 HC + 1.0 LEU:3HD1 0.10000 HC + 1.0 LEU:CD2 -0.41210 CT + 1.0 LEU:1HD2 0.10000 HC + 1.0 LEU:2HD2 0.10000 HC + 1.0 LEU:3HD2 0.10000 HC + 1.0 LEU:C 0.59730 C + 1.0 LEU:O -0.56790 O + 1.0 ILE:N -0.41570 N + 1.0 ILE:H 0.27190 H + 1.0 ILE:CA -0.05970 CT + 1.0 ILE:HA 0.08690 H1 + 1.0 ILE:CB 0.13030 CT + 1.0 ILE:HB 0.01870 HC + 1.0 ILE:CG2 -0.32040 CT + 1.0 ILE:1HG2 0.08820 HC + 1.0 ILE:2HG2 0.08820 HC + 1.0 ILE:3HG2 0.08820 HC + 1.0 ILE:CG1 -0.04300 CT + 1.0 ILE:1HG1 0.02360 HC + 1.0 ILE:2HG1 0.02360 HC + 1.0 ILE:CD1 -0.06600 CT + 1.0 ILE:1HD1 0.01860 HC + 1.0 ILE:2HD1 0.01860 HC + 1.0 ILE:3HD1 0.01860 HC + 1.0 ILE:C 0.59730 C + 1.0 ILE:O -0.56790 O + 1.0 VAL:N -0.41570 N + 1.0 VAL:H 0.27190 H + 1.0 VAL:CA -0.08750 CT + 1.0 VAL:HA 0.09690 H1 + 1.0 VAL:CB 0.29850 CT + 1.0 VAL:HB -0.02970 HC + 1.0 VAL:CG1 -0.31920 CT + 1.0 VAL:1HG1 0.07910 HC + 1.0 VAL:2HG1 0.07910 HC + 1.0 VAL:3HG1 0.07910 HC + 1.0 VAL:CG2 -0.31920 CT + 1.0 VAL:1HG2 0.07910 HC + 1.0 VAL:2HG2 0.07910 HC + 1.0 VAL:3HG2 0.07910 HC + 1.0 VAL:C 0.59730 C + 1.0 VAL:O -0.56790 O + 1.0 ASN:N -0.41570 N + 1.0 ASN:H 0.27190 H + 1.0 ASN:CA 0.01430 CT + 1.0 ASN:HA 0.10480 H1 + 1.0 ASN:CB -0.20410 CT + 1.0 ASN:1HB 0.07970 HC + 1.0 ASN:2HB 0.07970 HC + 1.0 ASN:CG 0.71300 C + 1.0 ASN:OD1 -0.59310 O + 1.0 ASN:ND2 -0.91910 N + 1.0 ASN:1HD2 0.41960 H + 1.0 ASN:2HD2 0.41960 H + 1.0 ASN:C 0.59730 C + 1.0 ASN:O -0.56790 O + 1.0 GLN:N -0.41570 N + 1.0 GLN:H 0.27190 H + 1.0 GLN:CA -0.00310 CT + 1.0 GLN:HA 0.08500 H1 + 1.0 GLN:CB -0.00360 CT + 1.0 GLN:1HB 0.01710 HC + 1.0 GLN:2HB 0.01710 HC + 1.0 GLN:CG -0.06450 CT + 1.0 GLN:1HG 0.03520 HC + 1.0 GLN:2HG 0.03520 HC + 1.0 GLN:CD 0.69510 C + 1.0 GLN:OE1 -0.60860 O + 1.0 GLN:NE2 -0.94070 N + 1.0 GLN:1HE2 0.42510 H + 1.0 GLN:2HE2 0.42510 H + 1.0 GLN:C 0.59730 C + 1.0 GLN:O -0.56790 O + 1.0 ARG:N -0.34790 N + 1.0 ARG:H 0.27470 H + 1.0 ARG:CA -0.26370 CT + 1.0 ARG:HA 0.15600 H1 + 1.0 ARG:CB -0.00070 CT + 1.0 ARG:1HB 0.03270 HC + 1.0 ARG:2HB 0.03270 HC + 1.0 ARG:CG 0.03900 CT + 1.0 ARG:1HG 0.02850 HC + 1.0 ARG:2HG 0.02850 HC + 1.0 ARG:CD 0.04860 CT + 1.0 ARG:1HD 0.06870 H1 + 1.0 ARG:2HD 0.06870 H1 + 1.0 ARG:NE -0.52950 N2 + 1.0 ARG:HE 0.34560 H + 1.0 ARG:CZ 0.80760 CA + 1.0 ARG:NH1 -0.86270 N2 + 1.0 ARG:1HH1 0.44780 H + 1.0 ARG:2HH1 0.44780 H + 1.0 ARG:NH2 -0.86270 N2 + 1.0 ARG:1HH2 0.44780 H + 1.0 ARG:2HH2 0.44780 H + 1.0 ARG:C 0.73410 C + 1.0 ARG:O -0.58940 O + 1.0 HIS:N -0.34790 N + 1.0 HIS:H 0.27470 H + 1.0 HIS:CA -0.13540 CT + 1.0 HIS:HA 0.12120 H1 + 1.0 HIS:CB -0.04140 CT + 1.0 HIS:1HB 0.08100 HC + 1.0 HIS:2HB 0.08100 HC + 1.0 HIS:CG -0.00120 CC + 1.0 HIS:ND1 -0.15130 NA + 1.0 HIS:HD1 0.38660 H + 1.0 HIS:CE1 -0.01700 CR + 1.0 HIS:HE1 0.26810 H5 + 1.0 HIS:NE2 -0.17180 NA + 1.0 HIS:CD2 -0.11410 CW + 1.0 HIS:HD2 0.23170 H4 + 1.0 HIS:C 0.73410 C + 1.0 HIS:O -0.58940 O + 1.0 HIS:N -0.34790 N + 1.0 HIS:H 0.27470 H + 1.0 HIS:CA -0.13540 CT + 1.0 HIS:HA 0.12120 H1 + 1.0 HIS:CB -0.04140 CT + 1.0 HIS:1HB 0.08100 HC + 1.0 HIS:2HB 0.08100 HC + 1.0 HIS:CG -0.00120 CC + 1.0 HIS:ND1 -0.15130 NA + 1.0 HIS:CE1 -0.01700 CR + 1.0 HIS:HE1 0.26810 H5 + 1.0 HIS:NE2 -0.17180 NA + 1.0 HIS:HE2 0.39110 H + 1.0 HIS:CD2 -0.11410 CW + 1.0 HIS:HD2 0.23170 H4 + 1.0 HIS:C 0.73410 C + 1.0 HIS:O -0.58940 O + 1.0 HIS:N -0.34790 N + 1.0 HIS:H 0.27470 H + 1.0 HIS:CA -0.13540 CT + 1.0 HIS:HA 0.12120 H1 + 1.0 HIS:CB -0.04140 CT + 1.0 HIS:1HB 0.08100 HC + 1.0 HIS:2HB 0.08100 HC + 1.0 HIS:CG -0.00120 CC + 1.0 HIS:ND1 -0.15130 NA + 1.0 HIS:HD1 0.38660 H + 1.0 HIS:CE1 -0.01700 CR + 1.0 HIS:HE1 0.26810 H5 + 1.0 HIS:NE2 -0.17180 NA + 1.0 HIS:HE2 0.39110 H + 1.0 HIS:CD2 -0.11410 CW + 1.0 HIS:HD2 0.23170 H4 + 1.0 HIS:C 0.73410 C + 1.0 HIS:O -0.58940 O + 1.0 TRP:N -0.41570 N + 1.0 TRP:H 0.27190 H + 1.0 TRP:CA -0.02750 CT + 1.0 TRP:HA 0.11230 H1 + 1.0 TRP:CB -0.00500 CT + 1.0 TRP:1HB 0.03390 HC + 1.0 TRP:2HB 0.03390 HC + 1.0 TRP:CG -0.14150 C* + 1.0 TRP:CD1 -0.16380 CW + 1.0 TRP:HD1 0.20620 H4 + 1.0 TRP:NE1 -0.34180 NA + 1.0 TRP:HE1 0.34120 H + 1.0 TRP:CE2 0.13800 CN + 1.0 TRP:CZ2 -0.26010 CA + 1.0 TRP:HZ2 0.15720 HA + 1.0 TRP:CH2 -0.11340 CA + 1.0 TRP:HH2 0.14170 HA + 1.0 TRP:CZ3 -0.19720 CA + 1.0 TRP:HZ3 0.14470 HA + 1.0 TRP:CE3 -0.23870 CA + 1.0 TRP:HE3 0.17000 HA + 1.0 TRP:CD2 0.12430 CB + 1.0 TRP:C 0.59730 C + 1.0 TRP:O -0.56790 O + 1.0 PHE:N -0.41570 N + 1.0 PHE:H 0.27190 H + 1.0 PHE:CA -0.00240 CT + 1.0 PHE:HA 0.09780 H1 + 1.0 PHE:CB -0.03430 CT + 1.0 PHE:1HB 0.02950 HC + 1.0 PHE:2HB 0.02950 HC + 1.0 PHE:CG 0.01180 CA + 1.0 PHE:CD1 -0.12560 CA + 1.0 PHE:HD1 0.13300 HA + 1.0 PHE:CE1 -0.17040 CA + 1.0 PHE:HE1 0.14300 HA + 1.0 PHE:CZ -0.10720 CA + 1.0 PHE:HZ 0.12970 HA + 1.0 PHE:CE2 -0.17040 CA + 1.0 PHE:HE2 0.14300 HA + 1.0 PHE:CD2 -0.12560 CA + 1.0 PHE:HD2 0.13300 HA + 1.0 PHE:C 0.59730 C + 1.0 PHE:O -0.56790 O + 1.0 TYR:N -0.41570 N + 1.0 TYR:H 0.27190 H + 1.0 TYR:CA -0.00140 CT + 1.0 TYR:HA 0.08760 H1 + 1.0 TYR:CB -0.01520 CT + 1.0 TYR:1HB 0.02950 HC + 1.0 TYR:2HB 0.02950 HC + 1.0 TYR:CG -0.00110 CA + 1.0 TYR:CD1 -0.19060 CA + 1.0 TYR:HD1 0.16990 HA + 1.0 TYR:CE1 -0.23410 CA + 1.0 TYR:HE1 0.16560 HA + 1.0 TYR:CZ 0.32260 C + 1.0 TYR:OH -0.55790 OH + 1.0 TYR:HH 0.39920 HO + 1.0 TYR:CE2 -0.23410 CA + 1.0 TYR:HE2 0.16560 HA + 1.0 TYR:CD2 -0.19060 CA + 1.0 TYR:HD2 0.16990 HA + 1.0 TYR:C 0.59730 C + 1.0 TYR:O -0.56790 O + 1.0 GLU:N -0.51630 N + 1.0 GLU:H 0.29360 H + 1.0 GLU:CA 0.03970 CT + 1.0 GLU:HA 0.11050 H1 + 1.0 GLU:CB 0.05600 CT + 1.0 GLU:1HB -0.01730 HC + 1.0 GLU:2HB -0.01730 HC + 1.0 GLU:CG 0.01360 CT + 1.0 GLU:1HG -0.04250 HC + 1.0 GLU:2HG -0.04250 HC + 1.0 GLU:CD 0.80540 C + 1.0 GLU:OE1 -0.81880 O2 + 1.0 GLU:OE2 -0.81880 O2 + 1.0 GLU:C 0.53660 C + 1.0 GLU:O -0.58190 O + 1.0 ASP:N -0.51630 N + 1.0 ASP:H 0.29360 H + 1.0 ASP:CA 0.03810 CT + 1.0 ASP:HA 0.08800 H1 + 1.0 ASP:CB -0.03030 CT + 1.0 ASP:1HB -0.01220 HC + 1.0 ASP:2HB -0.01220 HC + 1.0 ASP:CG 0.79940 C + 1.0 ASP:OD1 -0.80140 O2 + 1.0 ASP:OD2 -0.80140 O2 + 1.0 ASP:C 0.53660 C + 1.0 ASP:O -0.58190 O + 1.0 LYS:N -0.34790 N + 1.0 LYS:H 0.27470 H + 1.0 LYS:CA -0.24000 CT + 1.0 LYS:HA 0.14260 H1 + 1.0 LYS:CB -0.00940 CT + 1.0 LYS:1HB 0.03620 HC + 1.0 LYS:2HB 0.03620 HC + 1.0 LYS:CG 0.01870 CT + 1.0 LYS:1HG 0.01030 HC + 1.0 LYS:2HG 0.01030 HC + 1.0 LYS:CD -0.04790 CT + 1.0 LYS:1HD 0.06210 HC + 1.0 LYS:2HD 0.06210 HC + 1.0 LYS:CE -0.01430 CT + 1.0 LYS:1HE 0.11350 HP + 1.0 LYS:2HE 0.11350 HP + 1.0 LYS:NZ -0.38540 N3 + 1.0 LYS:1HZ 0.34000 H + 1.0 LYS:2HZ 0.34000 H + 1.0 LYS:3HZ 0.34000 H + 1.0 LYS:C 0.73410 C + 1.0 LYS:O -0.58940 O + 1.0 LYN:N -0.41570 N + 1.0 LYN:H 0.27190 H + 1.0 LYN:CA -0.07206 CT + 1.0 LYN:HA 0.09940 H1 + 1.0 LYN:CB -0.04845 CT + 1.0 LYN:HB2 0.03400 HC + 1.0 LYN:HB3 0.03400 HC + 1.0 LYN:CG 0.06612 CT + 1.0 LYN:HG2 0.01041 HC + 1.0 LYN:HG3 0.01041 HC + 1.0 LYN:CD -0.03768 CT + 1.0 LYN:HD2 0.01155 HC + 1.0 LYN:HD3 0.01155 HC + 1.0 LYN:CE 0.32604 CT + 1.0 LYN:HE2 -0.03358 HP + 1.0 LYN:HE3 -0.03358 HP + 1.0 LYN:NZ -1.03581 N3 + 1.0 LYN:HZ2 0.38604 H + 1.0 LYN:HZ3 0.38604 H + 1.0 LYN:C 0.59730 C + 1.0 LYN:O -0.56790 O + 1.0 PRO:N -0.25480 N + 1.0 PRO:CD 0.01920 CT + 1.0 PRO:1HD 0.03910 H1 + 1.0 PRO:2HD 0.03910 H1 + 1.0 PRO:CG 0.01890 CT + 1.0 PRO:1HG 0.02130 HC + 1.0 PRO:2HG 0.02130 HC + 1.0 PRO:CB -0.00700 CT + 1.0 PRO:1HB 0.02530 HC + 1.0 PRO:2HB 0.02530 HC + 1.0 PRO:CA -0.02660 CT + 1.0 PRO:HA 0.06410 H1 + 1.0 PRO:C 0.58960 C + 1.0 PRO:O -0.57480 O + 1.0 CYS:N -0.41570 N + 1.0 CYS:H 0.27190 H + 1.0 CYS:CA 0.02130 CT + 1.0 CYS:HA 0.11240 H1 + 1.0 CYS:CB -0.12310 CT + 1.0 CYS:1HB 0.11120 H1 + 1.0 CYS:2HB 0.11120 H1 + 1.0 CYS:SG -0.31190 SH + 1.0 CYS:HG 0.19330 HS + 1.0 CYS:C 0.59730 C + 1.0 CYS:O -0.56790 O + 1.0 CYM:N -0.46300 N + 1.0 CYM:HN 0.25200 H + 1.0 CYM:CA 0.03500 CT + 1.0 CYM:HA 0.04800 H1 + 1.0 CYM:CB -0.73600 CT + 1.0 CYM:HB3 0.24400 H1 + 1.0 CYM:HB2 0.24400 H1 + 1.0 CYM:SG -0.73600 SH + 1.0 CYM:C 0.61600 C + 1.0 CYM:O -0.50400 O + 1.0 CYS-S:N -0.41570 N + 1.0 CYS-S:H 0.27190 H + 1.0 CYS-S:CA 0.04290 CT + 1.0 CYS-S:HA 0.07660 H1 + 1.0 CYS-S:CB -0.07900 CT + 1.0 CYS-S:1HB 0.09100 H1 + 1.0 CYS-S:2HB 0.09100 H1 + 1.0 CYS-S:SG -0.10810 S + 1.0 CYS-S:C 0.59730 C + 1.0 CYS-S:O -0.56790 O + 1.0 MET:N -0.41570 N + 1.0 MET:H 0.27190 H + 1.0 MET:CA -0.02370 CT + 1.0 MET:HA 0.08800 H1 + 1.0 MET:CB 0.03420 CT + 1.0 MET:1HB 0.02410 HC + 1.0 MET:2HB 0.02410 HC + 1.0 MET:CG 0.00180 CT + 1.0 MET:1HG 0.04400 H1 + 1.0 MET:2HG 0.04400 H1 + 1.0 MET:SD -0.27370 S + 1.0 MET:CE -0.05360 CT + 1.0 MET:1HE 0.06840 H1 + 1.0 MET:2HE 0.06840 H1 + 1.0 MET:3HE 0.06840 H1 + 1.0 MET:C 0.59730 C + 1.0 MET:O -0.56790 O + 1.0 ACE:1HH3 0.11230 HC + 1.0 ACE:CH3 -0.36620 CT + 1.0 ACE:2HH3 0.11230 HC + 1.0 ACE:3HH3 0.11230 HC + 1.0 ACE:C 0.59720 C + 1.0 ACE:O -0.56790 O + 1.0 HOH:1H 0.41700 HW + 1.0 HOH:O -0.83400 OW + 1.0 HOH:2H 0.41700 HW + 1.0 HOH:H1 0.41700 HW + 1.0 HOH:O -0.83400 OW + 1.0 HOH:H2 0.41700 HW + 1.0 WAT:1H 0.41700 HW + 1.0 WAT:O -0.83400 OW + 1.0 WAT:2H 0.41700 HW + 1.0 ASH:N -0.41570 N + 1.0 ASH:H 0.27190 H + 1.0 ASH:CA 0.03410 CT + 1.0 ASH:HA 0.08640 H1 + 1.0 ASH:CB -0.03160 CT + 1.0 ASH:HB2 0.04880 HC + 1.0 ASH:HB3 0.04880 HC + 1.0 ASH:CG 0.64620 C + 1.0 ASH:OD1 -0.55540 O + 1.0 ASH:OD2 -0.63760 OH + 1.0 ASH:HD2 0.47470 HO + 1.0 ASH:C 0.59730 C + 1.0 ASH:O -0.56790 O + 1.0 GLH:N -0.41570 N + 1.0 GLH:H 0.27190 H + 1.0 GLH:CA 0.01450 CT + 1.0 GLH:HA 0.07790 H1 + 1.0 GLH:CB -0.00710 CT + 1.0 GLH:HB2 0.02560 HC + 1.0 GLH:HB3 0.02560 HC + 1.0 GLH:CG -0.01740 CT + 1.0 GLH:HG2 0.04300 HC + 1.0 GLH:HG3 0.04300 HC + 1.0 GLH:CD 0.68010 C + 1.0 GLH:OE1 -0.58380 O + 1.0 GLH:OE2 -0.65110 OH + 1.0 GLH:HE2 0.46410 HO + 1.0 GLH:C 0.59730 C + 1.0 GLH:O -0.56790 O + 1.0 CIP:NA+ 1.00000 IP + 1.0 CIM:CL- -1.00000 IM + 1.0 ALA-N:N 0.14140 N3 + 1.0 ALA-N:1H 0.19970 H + 1.0 ALA-N:2H 0.19970 H + 1.0 ALA-N:3H 0.19970 H + 1.0 ALA-N:CA 0.09620 CT + 1.0 ALA-N:HA 0.08890 HP + 1.0 ALA-N:CB -0.05970 CT + 1.0 ALA-N:1HB 0.03000 HC + 1.0 ALA-N:2HB 0.03000 HC + 1.0 ALA-N:3HB 0.03000 HC + 1.0 ALA-N:C 0.61630 C + 1.0 ALA-N:O -0.57220 O + 1.0 GLY-N:N 0.29430 N3 + 1.0 GLY-N:1H 0.16420 H + 1.0 GLY-N:2H 0.16420 H + 1.0 GLY-N:3H 0.16420 H + 1.0 GLY-N:CA -0.01000 CT + 1.0 GLY-N:1HA 0.08950 HP + 1.0 GLY-N:2HA 0.08950 HP + 1.0 GLY-N:C 0.61630 C + 1.0 GLY-N:O -0.57220 O + 1.0 SER-N:N 0.18490 N3 + 1.0 SER-N:1H 0.18980 H + 1.0 SER-N:2H 0.18980 H + 1.0 SER-N:3H 0.18980 H + 1.0 SER-N:CA 0.05670 CT + 1.0 SER-N:HA 0.07820 HP + 1.0 SER-N:CB 0.25960 CT + 1.0 SER-N:1HB 0.02730 H1 + 1.0 SER-N:2HB 0.02730 H1 + 1.0 SER-N:OG -0.67140 OH + 1.0 SER-N:HG 0.42390 HO + 1.0 SER-N:C 0.61630 C + 1.0 SER-N:O -0.57220 O + 1.0 THR-N:N 0.18120 N3 + 1.0 THR-N:1H 0.19340 H + 1.0 THR-N:2H 0.19340 H + 1.0 THR-N:3H 0.19340 H + 1.0 THR-N:CA 0.00340 CT + 1.0 THR-N:HA 0.10870 HP + 1.0 THR-N:CB 0.45140 CT + 1.0 THR-N:HB -0.03230 H1 + 1.0 THR-N:CG2 -0.25540 CT + 1.0 THR-N:1HG2 0.06270 HC + 1.0 THR-N:2HG2 0.06270 HC + 1.0 THR-N:3HG2 0.06270 HC + 1.0 THR-N:OG1 -0.67640 OH + 1.0 THR-N:HG1 0.40700 HO + 1.0 THR-N:C 0.61630 C + 1.0 THR-N:O -0.57220 O + 1.0 LEU-N:N 0.10100 N3 + 1.0 LEU-N:1H 0.21480 H + 1.0 LEU-N:2H 0.21480 H + 1.0 LEU-N:3H 0.21480 H + 1.0 LEU-N:CA 0.01040 CT + 1.0 LEU-N:HA 0.10530 HP + 1.0 LEU-N:CB -0.02440 CT + 1.0 LEU-N:1HB 0.02560 HC + 1.0 LEU-N:2HB 0.02560 HC + 1.0 LEU-N:CG 0.34210 CT + 1.0 LEU-N:HG -0.03800 HC + 1.0 LEU-N:CD1 -0.41060 CT + 1.0 LEU-N:1HD1 0.09800 HC + 1.0 LEU-N:2HD1 0.09800 HC + 1.0 LEU-N:3HD1 0.09800 HC + 1.0 LEU-N:CD2 -0.41040 CT + 1.0 LEU-N:1HD2 0.09800 HC + 1.0 LEU-N:2HD2 0.09800 HC + 1.0 LEU-N:3HD2 0.09800 HC + 1.0 LEU-N:C 0.61230 C + 1.0 LEU-N:O -0.57130 O + 1.0 ILE-N:N 0.03110 N3 + 1.0 ILE-N:1H 0.23290 H + 1.0 ILE-N:2H 0.23290 H + 1.0 ILE-N:3H 0.23290 H + 1.0 ILE-N:CA 0.02570 CT + 1.0 ILE-N:HA 0.10310 HP + 1.0 ILE-N:CB 0.18850 CT + 1.0 ILE-N:HB 0.02130 HC + 1.0 ILE-N:CG2 -0.37200 CT + 1.0 ILE-N:1HG2 0.09470 HC + 1.0 ILE-N:2HG2 0.09470 HC + 1.0 ILE-N:3HG2 0.09470 HC + 1.0 ILE-N:CG1 -0.03870 CT + 1.0 ILE-N:1HG1 0.02010 HC + 1.0 ILE-N:2HG1 0.02010 HC + 1.0 ILE-N:CD1 -0.09080 CT + 1.0 ILE-N:1HD1 0.02260 HC + 1.0 ILE-N:2HD1 0.02260 HC + 1.0 ILE-N:3HD1 0.02260 HC + 1.0 ILE-N:C 0.61230 C + 1.0 ILE-N:O -0.57130 O + 1.0 VAL-N:N 0.05770 N3 + 1.0 VAL-N:1H 0.22720 H + 1.0 VAL-N:2H 0.22720 H + 1.0 VAL-N:3H 0.22720 H + 1.0 VAL-N:CA -0.00540 CT + 1.0 VAL-N:HA 0.10930 HP + 1.0 VAL-N:CB 0.31960 CT + 1.0 VAL-N:HB -0.02210 HC + 1.0 VAL-N:CG1 -0.31290 CT + 1.0 VAL-N:1HG1 0.07350 HC + 1.0 VAL-N:2HG1 0.07350 HC + 1.0 VAL-N:3HG1 0.07350 HC + 1.0 VAL-N:CG2 -0.31290 CT + 1.0 VAL-N:1HG2 0.07350 HC + 1.0 VAL-N:2HG2 0.07350 HC + 1.0 VAL-N:3HG2 0.07350 HC + 1.0 VAL-N:C 0.61630 C + 1.0 VAL-N:O -0.57220 O + 1.0 ASN-N:N 0.18010 N3 + 1.0 ASN-N:1H 0.19210 H + 1.0 ASN-N:2H 0.19210 H + 1.0 ASN-N:3H 0.19210 H + 1.0 ASN-N:CA 0.03680 CT + 1.0 ASN-N:HA 0.12310 HP + 1.0 ASN-N:CB -0.02830 CT + 1.0 ASN-N:1HB 0.05150 HC + 1.0 ASN-N:2HB 0.05150 HC + 1.0 ASN-N:CG 0.58330 C + 1.0 ASN-N:OD1 -0.57440 O + 1.0 ASN-N:ND2 -0.86340 N + 1.0 ASN-N:1HD2 0.40970 H + 1.0 ASN-N:2HD2 0.40970 H + 1.0 ASN-N:C 0.61630 C + 1.0 ASN-N:O -0.57220 O + 1.0 GLN-N:N 0.14930 N3 + 1.0 GLN-N:1H 0.19960 H + 1.0 GLN-N:2H 0.19960 H + 1.0 GLN-N:3H 0.19960 H + 1.0 GLN-N:CA 0.05360 CT + 1.0 GLN-N:HA 0.10150 HP + 1.0 GLN-N:CB 0.06510 CT + 1.0 GLN-N:1HB 0.00500 HC + 1.0 GLN-N:2HB 0.00500 HC + 1.0 GLN-N:CG -0.09030 CT + 1.0 GLN-N:1HG 0.03310 HC + 1.0 GLN-N:2HG 0.03310 HC + 1.0 GLN-N:CD 0.73540 C + 1.0 GLN-N:OE1 -0.61330 O + 1.0 GLN-N:NE2 -1.00310 N + 1.0 GLN-N:1HE2 0.44290 H + 1.0 GLN-N:2HE2 0.44290 H + 1.0 GLN-N:C 0.61230 C + 1.0 GLN-N:O -0.57130 O + 1.0 ARG-N:N 0.13050 N3 + 1.0 ARG-N:1H 0.20830 H + 1.0 ARG-N:2H 0.20830 H + 1.0 ARG-N:3H 0.20830 H + 1.0 ARG-N:CA -0.02230 CT + 1.0 ARG-N:HA 0.12420 HP + 1.0 ARG-N:CB 0.01180 CT + 1.0 ARG-N:1HB 0.02260 HC + 1.0 ARG-N:2HB 0.02260 HC + 1.0 ARG-N:CG 0.02360 CT + 1.0 ARG-N:1HG 0.03090 HC + 1.0 ARG-N:2HG 0.03090 HC + 1.0 ARG-N:CD 0.09350 CT + 1.0 ARG-N:1HD 0.05270 H1 + 1.0 ARG-N:2HD 0.05270 H1 + 1.0 ARG-N:NE -0.56500 N2 + 1.0 ARG-N:HE 0.35920 H + 1.0 ARG-N:CZ 0.82810 CA + 1.0 ARG-N:NH1 -0.86930 N2 + 1.0 ARG-N:1HH1 0.44940 H + 1.0 ARG-N:2HH1 0.44940 H + 1.0 ARG-N:NH2 -0.86930 N2 + 1.0 ARG-N:1HH2 0.44940 H + 1.0 ARG-N:2HH2 0.44940 H + 1.0 ARG-N:C 0.72140 C + 1.0 ARG-N:O -0.60130 O + 1.0 HIS-N:N 0.25600 N3 + 1.0 HIS-N:1H 0.17040 H + 1.0 HIS-N:2H 0.17040 H + 1.0 HIS-N:3H 0.17040 H + 1.0 HIS-N:CA 0.05810 CT + 1.0 HIS-N:HA 0.10470 HP + 1.0 HIS-N:CB 0.04840 CT + 1.0 HIS-N:1HB 0.05310 HC + 1.0 HIS-N:2HB 0.05310 HC + 1.0 HIS-N:CG -0.02360 CC + 1.0 HIS-N:ND1 -0.15100 NA + 1.0 HIS-N:HD1 0.38210 H + 1.0 HIS-N:CE1 -0.00110 CR + 1.0 HIS-N:HE1 0.26450 H5 + 1.0 HIS-N:NE2 -0.17390 NA + 1.0 HIS-N:CD2 -0.14330 CW + 1.0 HIS-N:HD2 0.24950 H4 + 1.0 HIS-N:C 0.72140 C + 1.0 HIS-N:O -0.60130 O + 1.0 HIS-N:N 0.25600 N3 + 1.0 HIS-N:1H 0.17040 H + 1.0 HIS-N:2H 0.17040 H + 1.0 HIS-N:3H 0.17040 H + 1.0 HIS-N:CA 0.05810 CT + 1.0 HIS-N:HA 0.10470 HP + 1.0 HIS-N:CB 0.04840 CT + 1.0 HIS-N:1HB 0.05310 HC + 1.0 HIS-N:2HB 0.05310 HC + 1.0 HIS-N:CG -0.02360 CC + 1.0 HIS-N:ND1 -0.15100 NA + 1.0 HIS-N:CE1 -0.00110 CR + 1.0 HIS-N:HE1 0.26450 H5 + 1.0 HIS-N:NE2 -0.17390 NA + 1.0 HIS-N:HE2 0.39210 H + 1.0 HIS-N:CD2 -0.14330 CW + 1.0 HIS-N:HD2 0.24950 H4 + 1.0 HIS-N:C 0.72140 C + 1.0 HIS-N:O -0.60130 O + 1.0 HIS-N:N 0.25600 N3 + 1.0 HIS-N:1H 0.17040 H + 1.0 HIS-N:2H 0.17040 H + 1.0 HIS-N:3H 0.17040 H + 1.0 HIS-N:CA 0.05810 CT + 1.0 HIS-N:HA 0.10470 HP + 1.0 HIS-N:CB 0.04840 CT + 1.0 HIS-N:1HB 0.05310 HC + 1.0 HIS-N:2HB 0.05310 HC + 1.0 HIS-N:CG -0.02360 CC + 1.0 HIS-N:ND1 -0.15100 NA + 1.0 HIS-N:HD1 0.38210 H + 1.0 HIS-N:CE1 -0.00110 CR + 1.0 HIS-N:HE1 0.26450 H5 + 1.0 HIS-N:NE2 -0.17390 NA + 1.0 HIS-N:HE2 0.39210 H + 1.0 HIS-N:CD2 -0.14330 CW + 1.0 HIS-N:HD2 0.24950 H4 + 1.0 HIS-N:C 0.72140 C + 1.0 HIS-N:O -0.60130 O + 1.0 TRP-N:N 0.19130 N3 + 1.0 TRP-N:1H 0.18880 H + 1.0 TRP-N:2H 0.18880 H + 1.0 TRP-N:3H 0.18880 H + 1.0 TRP-N:CA 0.04210 CT + 1.0 TRP-N:HA 0.11620 HP + 1.0 TRP-N:CB 0.05430 CT + 1.0 TRP-N:1HB 0.02220 HC + 1.0 TRP-N:2HB 0.02220 HC + 1.0 TRP-N:CG -0.16540 C* + 1.0 TRP-N:CD1 -0.17880 CW + 1.0 TRP-N:HD1 0.21950 H4 + 1.0 TRP-N:NE1 -0.34440 NA + 1.0 TRP-N:HE1 0.34120 H + 1.0 TRP-N:CE2 0.15750 CN + 1.0 TRP-N:CZ2 -0.27100 CA + 1.0 TRP-N:HZ2 0.15890 HA + 1.0 TRP-N:CH2 -0.10800 CA + 1.0 TRP-N:HH2 0.14110 HA + 1.0 TRP-N:CZ3 -0.20340 CA + 1.0 TRP-N:HZ3 0.14580 HA + 1.0 TRP-N:CE3 -0.22650 CA + 1.0 TRP-N:HE3 0.16460 HA + 1.0 TRP-N:CD2 0.11320 CB + 1.0 TRP-N:C 0.61230 C + 1.0 TRP-N:O -0.57130 O + 1.0 PHE-N:N 0.17370 N3 + 1.0 PHE-N:1H 0.19210 H + 1.0 PHE-N:2H 0.19210 H + 1.0 PHE-N:3H 0.19210 H + 1.0 PHE-N:CA 0.07330 CT + 1.0 PHE-N:HA 0.10410 HP + 1.0 PHE-N:CB 0.03300 CT + 1.0 PHE-N:1HB 0.01040 HC + 1.0 PHE-N:2HB 0.01040 HC + 1.0 PHE-N:CG 0.00310 CA + 1.0 PHE-N:CD1 -0.13920 CA + 1.0 PHE-N:HD1 0.13740 HA + 1.0 PHE-N:CE1 -0.16020 CA + 1.0 PHE-N:HE1 0.14330 HA + 1.0 PHE-N:CZ -0.12080 CA + 1.0 PHE-N:HZ 0.13290 HA + 1.0 PHE-N:CE2 -0.16030 CA + 1.0 PHE-N:HE2 0.14330 HA + 1.0 PHE-N:CD2 -0.13910 CA + 1.0 PHE-N:HD2 0.13740 HA + 1.0 PHE-N:C 0.61230 C + 1.0 PHE-N:O -0.57130 O + 1.0 TYR-N:N 0.19400 N3 + 1.0 TYR-N:1H 0.18730 H + 1.0 TYR-N:2H 0.18730 H + 1.0 TYR-N:3H 0.18730 H + 1.0 TYR-N:CA 0.05700 CT + 1.0 TYR-N:HA 0.09830 HP + 1.0 TYR-N:CB 0.06590 CT + 1.0 TYR-N:1HB 0.01020 HC + 1.0 TYR-N:2HB 0.01020 HC + 1.0 TYR-N:CG -0.02050 CA + 1.0 TYR-N:CD1 -0.20020 CA + 1.0 TYR-N:HD1 0.17200 HA + 1.0 TYR-N:CE1 -0.22390 CA + 1.0 TYR-N:HE1 0.16500 HA + 1.0 TYR-N:CZ 0.31390 C + 1.0 TYR-N:OH -0.55780 OH + 1.0 TYR-N:HH 0.40010 HO + 1.0 TYR-N:CE2 -0.22390 CA + 1.0 TYR-N:HE2 0.16500 HA + 1.0 TYR-N:CD2 -0.20020 CA + 1.0 TYR-N:HD2 0.17200 HA + 1.0 TYR-N:C 0.61230 C + 1.0 TYR-N:O -0.57130 O + 1.0 GLU-N:N 0.00170 N3 + 1.0 GLU-N:1H 0.23910 H + 1.0 GLU-N:2H 0.23910 H + 1.0 GLU-N:3H 0.23910 H + 1.0 GLU-N:CA 0.05880 CT + 1.0 GLU-N:HA 0.12020 HP + 1.0 GLU-N:CB 0.09090 CT + 1.0 GLU-N:1HB -0.02320 HC + 1.0 GLU-N:2HB -0.02320 HC + 1.0 GLU-N:CG -0.02360 CT + 1.0 GLU-N:1HG -0.03150 HC + 1.0 GLU-N:2HG -0.03150 HC + 1.0 GLU-N:CD 0.80870 C + 1.0 GLU-N:OE1 -0.81890 O2 + 1.0 GLU-N:OE2 -0.81890 O2 + 1.0 GLU-N:C 0.56210 C + 1.0 GLU-N:O -0.58890 O + 1.0 ASP-N:N 0.07820 N3 + 1.0 ASP-N:1H 0.22000 H + 1.0 ASP-N:2H 0.22000 H + 1.0 ASP-N:3H 0.22000 H + 1.0 ASP-N:CA 0.02920 CT + 1.0 ASP-N:HA 0.11410 HP + 1.0 ASP-N:CB -0.02350 CT + 1.0 ASP-N:1HB -0.01690 HC + 1.0 ASP-N:2HB -0.01690 HC + 1.0 ASP-N:CG 0.81940 C + 1.0 ASP-N:OD1 -0.80840 O2 + 1.0 ASP-N:OD2 -0.80840 O2 + 1.0 ASP-N:C 0.56210 C + 1.0 ASP-N:O -0.58890 O + 1.0 LYS-N:N 0.09660 N3 + 1.0 LYS-N:1H 0.21650 H + 1.0 LYS-N:2H 0.21650 H + 1.0 LYS-N:3H 0.21650 H + 1.0 LYS-N:CA -0.00150 CT + 1.0 LYS-N:HA 0.11800 HP + 1.0 LYS-N:CB 0.02120 CT + 1.0 LYS-N:1HB 0.02830 HC + 1.0 LYS-N:2HB 0.02830 HC + 1.0 LYS-N:CG -0.00480 CT + 1.0 LYS-N:1HG 0.01210 HC + 1.0 LYS-N:2HG 0.01210 HC + 1.0 LYS-N:CD -0.06080 CT + 1.0 LYS-N:1HD 0.06330 HC + 1.0 LYS-N:2HD 0.06330 HC + 1.0 LYS-N:CE -0.01810 CT + 1.0 LYS-N:1HE 0.11710 HP + 1.0 LYS-N:2HE 0.11710 HP + 1.0 LYS-N:NZ -0.37640 N3 + 1.0 LYS-N:1HZ 0.33820 H + 1.0 LYS-N:2HZ 0.33820 H + 1.0 LYS-N:3HZ 0.33820 H + 1.0 LYS-N:C 0.72140 C + 1.0 LYS-N:O -0.60130 O + 1.0 PRO-N:N -0.20200 N3 + 1.0 PRO-N:1H 0.31200 H + 1.0 PRO-N:2H 0.31200 H + 1.0 PRO-N:3H 0.31200 H + 1.0 PRO-N:CD -0.01200 CT + 1.0 PRO-N:1HD 0.10000 HP + 1.0 PRO-N:2HD 0.10000 HP + 1.0 PRO-N:CG -0.12100 CT + 1.0 PRO-N:1HG 0.10000 HC + 1.0 PRO-N:2HG 0.10000 HC + 1.0 PRO-N:CB -0.11500 CT + 1.0 PRO-N:1HB 0.10000 HC + 1.0 PRO-N:2HB 0.10000 HC + 1.0 PRO-N:CA 0.10000 CT + 1.0 PRO-N:HA 0.10000 HP + 1.0 PRO-N:C 0.52600 C + 1.0 PRO-N:O -0.50000 O + 1.0 CYS-N:N 0.13250 N3 + 1.0 CYS-N:1H 0.20230 H + 1.0 CYS-N:2H 0.20230 H + 1.0 CYS-N:3H 0.20230 H + 1.0 CYS-N:CA 0.09270 CT + 1.0 CYS-N:HA 0.14110 HP + 1.0 CYS-N:CB -0.11950 CT + 1.0 CYS-N:1HB 0.11880 H1 + 1.0 CYS-N:2HB 0.11880 H1 + 1.0 CYS-N:SG -0.32980 SH + 1.0 CYS-N:HSG 0.19750 HS + 1.0 CYS-N:C 0.61230 C + 1.0 CYS-N:O -0.57130 O + 1.0 CYS-NS:N 0.20690 N3 + 1.0 CYS-NS:1H 0.18150 H + 1.0 CYS-NS:2H 0.18150 H + 1.0 CYS-NS:3H 0.18150 H + 1.0 CYS-NS:CA 0.10550 CT + 1.0 CYS-NS:HA 0.09220 HP + 1.0 CYS-NS:CB -0.02770 CT + 1.0 CYS-NS:1HB 0.06800 H1 + 1.0 CYS-NS:2HB 0.06800 H1 + 1.0 CYS-NS:SG -0.09840 S + 1.0 CYS-NS:C 0.61230 C + 1.0 CYS-NS:O -0.57130 O + 1.0 MET-N:N 0.15920 N3 + 1.0 MET-N:1H 0.19840 H + 1.0 MET-N:2H 0.19840 H + 1.0 MET-N:3H 0.19840 H + 1.0 MET-N:CA 0.02210 CT + 1.0 MET-N:HA 0.11160 HP + 1.0 MET-N:CB 0.08650 CT + 1.0 MET-N:1HB 0.01250 HC + 1.0 MET-N:2HB 0.01250 HC + 1.0 MET-N:CG 0.03340 CT + 1.0 MET-N:1HG 0.02920 H1 + 1.0 MET-N:2HG 0.02920 H1 + 1.0 MET-N:SD -0.27740 S + 1.0 MET-N:CE -0.03410 CT + 1.0 MET-N:1HE 0.05970 H1 + 1.0 MET-N:2HE 0.05970 H1 + 1.0 MET-N:3HE 0.05970 H1 + 1.0 MET-N:C 0.61230 C + 1.0 MET-N:O -0.57130 O + 1.0 ALA-C:N -0.38210 N + 1.0 ALA-C:H 0.26810 H + 1.0 ALA-C:CA -0.17470 CT + 1.0 ALA-C:HA 0.10670 H1 + 1.0 ALA-C:CB -0.20930 CT + 1.0 ALA-C:1HB 0.07640 HC + 1.0 ALA-C:2HB 0.07640 HC + 1.0 ALA-C:3HB 0.07640 HC + 1.0 ALA-C:C 0.77310 C + 1.0 ALA-C:O -0.80550 O2 + 1.0 ALA-C:OXT -0.80550 O2 + 1.0 GLY-C:N -0.38210 N + 1.0 GLY-C:H 0.26810 H + 1.0 GLY-C:CA -0.24930 CT + 1.0 GLY-C:1HA 0.10560 H1 + 1.0 GLY-C:2HA 0.10560 H1 + 1.0 GLY-C:C 0.72310 C + 1.0 GLY-C:O -0.78550 O2 + 1.0 GLY-C:OXT -0.78550 O2 + 1.0 SER-C:N -0.38210 N + 1.0 SER-C:H 0.26810 H + 1.0 SER-C:CA -0.27220 CT + 1.0 SER-C:HA 0.13040 H1 + 1.0 SER-C:CB 0.11230 CT + 1.0 SER-C:1HB 0.08130 H1 + 1.0 SER-C:2HB 0.08130 H1 + 1.0 SER-C:OG -0.65140 OH + 1.0 SER-C:HG 0.44740 HO + 1.0 SER-C:C 0.81130 C + 1.0 SER-C:O -0.81320 O2 + 1.0 SER-C:OXT -0.81320 O2 + 1.0 THR-C:N -0.38210 N + 1.0 THR-C:H 0.26810 H + 1.0 THR-C:CA -0.24200 CT + 1.0 THR-C:HA 0.12070 H1 + 1.0 THR-C:CB 0.30250 CT + 1.0 THR-C:HB 0.00780 H1 + 1.0 THR-C:CG2 -0.18530 CT + 1.0 THR-C:1HG2 0.05860 HC + 1.0 THR-C:2HG2 0.05860 HC + 1.0 THR-C:3HG2 0.05860 HC + 1.0 THR-C:OG1 -0.64960 OH + 1.0 THR-C:HG1 0.41190 HO + 1.0 THR-C:C 0.78100 C + 1.0 THR-C:O -0.80440 O2 + 1.0 THR-C:OXT -0.80440 O2 + 1.0 LEU-C:N -0.38210 N + 1.0 LEU-C:H 0.26810 H + 1.0 LEU-C:CA -0.28470 CT + 1.0 LEU-C:HA 0.13460 H1 + 1.0 LEU-C:CB -0.24690 CT + 1.0 LEU-C:1HB 0.09740 HC + 1.0 LEU-C:2HB 0.09740 HC + 1.0 LEU-C:CG 0.37060 CT + 1.0 LEU-C:HG -0.03740 HC + 1.0 LEU-C:CD1 -0.41630 CT + 1.0 LEU-C:1HD1 0.10380 HC + 1.0 LEU-C:2HD1 0.10380 HC + 1.0 LEU-C:3HD1 0.10380 HC + 1.0 LEU-C:CD2 -0.41630 CT + 1.0 LEU-C:1HD2 0.10380 HC + 1.0 LEU-C:2HD2 0.10380 HC + 1.0 LEU-C:3HD2 0.10380 HC + 1.0 LEU-C:C 0.83260 C + 1.0 LEU-C:O -0.81990 O2 + 1.0 LEU-C:OXT -0.81990 O2 + 1.0 ILE-C:N -0.38210 N + 1.0 ILE-C:H 0.26810 H + 1.0 ILE-C:CA -0.31000 CT + 1.0 ILE-C:HA 0.13750 H1 + 1.0 ILE-C:CB 0.03630 CT + 1.0 ILE-C:HB 0.07660 HC + 1.0 ILE-C:CG2 -0.34980 CT + 1.0 ILE-C:1HG2 0.10210 HC + 1.0 ILE-C:2HG2 0.10210 HC + 1.0 ILE-C:3HG2 0.10210 HC + 1.0 ILE-C:CG1 -0.03230 CT + 1.0 ILE-C:1HG1 0.03210 HC + 1.0 ILE-C:2HG1 0.03210 HC + 1.0 ILE-C:CD1 -0.06990 CT + 1.0 ILE-C:1HD1 0.01960 HC + 1.0 ILE-C:2HD1 0.01960 HC + 1.0 ILE-C:3HD1 0.01960 HC + 1.0 ILE-C:C 0.83430 C + 1.0 ILE-C:O -0.81900 O2 + 1.0 ILE-C:OXT -0.81900 O2 + 1.0 NME-C:N -0.41570 N + 1.0 NME-C:H 0.27190 H + 1.0 NME-C:CH3 -0.14900 CT + 1.0 NME-C:1HH3 0.09760 H1 + 1.0 NME-C:2HH3 0.09760 H1 + 1.0 NME-C:3HH3 0.09760 H1 + 1.0 VAL-C:N -0.38210 N + 1.0 VAL-C:H 0.26810 H + 1.0 VAL-C:CA -0.34380 CT + 1.0 VAL-C:HA 0.14380 H1 + 1.0 VAL-C:CB 0.19400 CT + 1.0 VAL-C:HB 0.03080 HC + 1.0 VAL-C:CG1 -0.30640 CT + 1.0 VAL-C:1HG1 0.08360 HC + 1.0 VAL-C:2HG1 0.08360 HC + 1.0 VAL-C:3HG1 0.08360 HC + 1.0 VAL-C:CG2 -0.30640 CT + 1.0 VAL-C:1HG2 0.08360 HC + 1.0 VAL-C:2HG2 0.08360 HC + 1.0 VAL-C:3HG2 0.08360 HC + 1.0 VAL-C:C 0.83500 C + 1.0 VAL-C:O -0.81730 O2 + 1.0 VAL-C:OXT -0.81730 O2 + 1.0 ASN-C:N -0.38210 N + 1.0 ASN-C:H 0.26810 H + 1.0 ASN-C:CA -0.20800 CT + 1.0 ASN-C:HA 0.13580 H1 + 1.0 ASN-C:CB -0.22990 CT + 1.0 ASN-C:1HB 0.10230 HC + 1.0 ASN-C:2HB 0.10230 HC + 1.0 ASN-C:CG 0.71530 C + 1.0 ASN-C:OD1 -0.60100 O + 1.0 ASN-C:ND2 -0.90840 N + 1.0 ASN-C:1HD2 0.41500 H + 1.0 ASN-C:2HD2 0.41500 H + 1.0 ASN-C:C 0.80500 C + 1.0 ASN-C:O -0.81470 O2 + 1.0 ASN-C:OXT -0.81470 O2 + 1.0 GLN-C:N -0.38210 N + 1.0 GLN-C:H 0.26810 H + 1.0 GLN-C:CA -0.22480 CT + 1.0 GLN-C:HA 0.12320 H1 + 1.0 GLN-C:CB -0.06640 CT + 1.0 GLN-C:1HB 0.04520 HC + 1.0 GLN-C:2HB 0.04520 HC + 1.0 GLN-C:CG -0.02100 CT + 1.0 GLN-C:1HG 0.02030 HC + 1.0 GLN-C:2HG 0.02030 HC + 1.0 GLN-C:CD 0.70930 C + 1.0 GLN-C:OE1 -0.60980 O + 1.0 GLN-C:NE2 -0.95740 N + 1.0 GLN-C:1HE2 0.43040 H + 1.0 GLN-C:2HE2 0.43040 H + 1.0 GLN-C:C 0.77750 C + 1.0 GLN-C:O -0.80420 O2 + 1.0 GLN-C:OXT -0.80420 O2 + 1.0 ARG-C:N -0.34810 N + 1.0 ARG-C:H 0.27640 H + 1.0 ARG-C:CA -0.30680 CT + 1.0 ARG-C:HA 0.14470 H1 + 1.0 ARG-C:CB -0.03740 CT + 1.0 ARG-C:1HB 0.03710 HC + 1.0 ARG-C:2HB 0.03710 HC + 1.0 ARG-C:CG 0.07440 CT + 1.0 ARG-C:1HG 0.01850 HC + 1.0 ARG-C:2HG 0.01850 HC + 1.0 ARG-C:CD 0.11140 CT + 1.0 ARG-C:1HD 0.04680 H1 + 1.0 ARG-C:2HD 0.04680 H1 + 1.0 ARG-C:NE -0.55640 N2 + 1.0 ARG-C:HE 0.34790 H + 1.0 ARG-C:CZ 0.83680 CA + 1.0 ARG-C:NH1 -0.87370 N2 + 1.0 ARG-C:1HH1 0.44930 H + 1.0 ARG-C:2HH1 0.44930 H + 1.0 ARG-C:NH2 -0.87370 N2 + 1.0 ARG-C:1HH2 0.44930 H + 1.0 ARG-C:2HH2 0.44930 H + 1.0 ARG-C:C 0.85570 C + 1.0 ARG-C:O -0.82660 O2 + 1.0 ARG-C:OXT -0.82660 O2 + 1.0 HIS-C:N -0.34810 N + 1.0 HIS-C:H 0.27640 H + 1.0 HIS-C:CA -0.14450 CT + 1.0 HIS-C:HA 0.11150 H1 + 1.0 HIS-C:CB -0.08000 CT + 1.0 HIS-C:1HB 0.08680 HC + 1.0 HIS-C:2HB 0.08680 HC + 1.0 HIS-C:CG 0.02980 CC + 1.0 HIS-C:ND1 -0.15010 NA + 1.0 HIS-C:HD1 0.38830 H + 1.0 HIS-C:CE1 -0.02510 CR + 1.0 HIS-C:HE1 0.26940 H5 + 1.0 HIS-C:NE2 -0.16830 NA + 1.0 HIS-C:CD2 -0.12560 CW + 1.0 HIS-C:HD2 0.23360 H4 + 1.0 HIS-C:C 0.80320 C + 1.0 HIS-C:O -0.81770 O2 + 1.0 HIS-C:OXT -0.81770 O2 + 1.0 HIS-C:N -0.34810 N + 1.0 HIS-C:H 0.27640 H + 1.0 HIS-C:CA -0.14450 CT + 1.0 HIS-C:HA 0.11150 H1 + 1.0 HIS-C:CB -0.08000 CT + 1.0 HIS-C:1HB 0.08680 HC + 1.0 HIS-C:2HB 0.08680 HC + 1.0 HIS-C:CG 0.02980 CC + 1.0 HIS-C:ND1 -0.15010 NA + 1.0 HIS-C:CE1 -0.02510 CR + 1.0 HIS-C:HE1 0.26940 H5 + 1.0 HIS-C:NE2 -0.16830 NA + 1.0 HIS-C:HE2 0.39130 H + 1.0 HIS-C:CD2 -0.12560 CW + 1.0 HIS-C:HD2 0.23360 H4 + 1.0 HIS-C:C 0.80320 C + 1.0 HIS-C:O -0.81770 O2 + 1.0 HIS-C:OXT -0.81770 O2 + 1.0 HIS-C:N -0.34810 N + 1.0 HIS-C:H 0.27640 H + 1.0 HIS-C:CA -0.14450 CT + 1.0 HIS-C:HA 0.11150 H1 + 1.0 HIS-C:CB -0.08000 CT + 1.0 HIS-C:1HB 0.08680 HC + 1.0 HIS-C:2HB 0.08680 HC + 1.0 HIS-C:CG 0.02980 CC + 1.0 HIS-C:ND1 -0.15010 NA + 1.0 HIS-C:HD1 0.38830 H + 1.0 HIS-C:CE1 -0.02510 CR + 1.0 HIS-C:HE1 0.26940 H5 + 1.0 HIS-C:NE2 -0.16830 NA + 1.0 HIS-C:HE2 0.39130 H + 1.0 HIS-C:CD2 -0.12560 CW + 1.0 HIS-C:HD2 0.23360 H4 + 1.0 HIS-C:C 0.80320 C + 1.0 HIS-C:O -0.81770 O2 + 1.0 HIS-C:OXT -0.81770 O2 + 1.0 TRP-C:N -0.38210 N + 1.0 TRP-C:H 0.26810 H + 1.0 TRP-C:CA -0.20840 CT + 1.0 TRP-C:HA 0.12720 H1 + 1.0 TRP-C:CB -0.07420 CT + 1.0 TRP-C:1HB 0.04970 HC + 1.0 TRP-C:2HB 0.04970 HC + 1.0 TRP-C:CG -0.07960 C* + 1.0 TRP-C:CD1 -0.18080 CW + 1.0 TRP-C:HD1 0.20430 H4 + 1.0 TRP-C:NE1 -0.33160 NA + 1.0 TRP-C:HE1 0.34130 H + 1.0 TRP-C:CE2 0.12220 CN + 1.0 TRP-C:CZ2 -0.25940 CA + 1.0 TRP-C:HZ2 0.15670 HA + 1.0 TRP-C:CH2 -0.10200 CA + 1.0 TRP-C:HH2 0.14010 HA + 1.0 TRP-C:CZ3 -0.22870 CA + 1.0 TRP-C:HZ3 0.15070 HA + 1.0 TRP-C:CE3 -0.18370 CA + 1.0 TRP-C:HE3 0.14910 HA + 1.0 TRP-C:CD2 0.10780 CB + 1.0 TRP-C:C 0.76580 C + 1.0 TRP-C:O -0.80110 O2 + 1.0 TRP-C:OXT -0.80110 O2 + 1.0 PHE-C:N -0.38210 N + 1.0 PHE-C:H 0.26810 H + 1.0 PHE-C:CA -0.18250 CT + 1.0 PHE-C:HA 0.10980 H1 + 1.0 PHE-C:CB -0.09590 CT + 1.0 PHE-C:1HB 0.04430 HC + 1.0 PHE-C:2HB 0.04430 HC + 1.0 PHE-C:CG 0.05520 CA + 1.0 PHE-C:CD1 -0.13000 CA + 1.0 PHE-C:HD1 0.14080 HA + 1.0 PHE-C:CE1 -0.18470 CA + 1.0 PHE-C:HE1 0.14610 HA + 1.0 PHE-C:CZ -0.09440 CA + 1.0 PHE-C:HZ 0.12800 HA + 1.0 PHE-C:CE2 -0.18470 CA + 1.0 PHE-C:HE2 0.14610 HA + 1.0 PHE-C:CD2 -0.13000 CA + 1.0 PHE-C:HD2 0.14080 HA + 1.0 PHE-C:C 0.76600 C + 1.0 PHE-C:O -0.80260 O2 + 1.0 PHE-C:OXT -0.80260 O2 + 1.0 TYR-C:N -0.38210 N + 1.0 TYR-C:H 0.26810 H + 1.0 TYR-C:CA -0.20150 CT + 1.0 TYR-C:HA 0.10920 H1 + 1.0 TYR-C:CB -0.07520 CT + 1.0 TYR-C:1HB 0.04900 HC + 1.0 TYR-C:2HB 0.04900 HC + 1.0 TYR-C:CG 0.02430 CA + 1.0 TYR-C:CD1 -0.19220 CA + 1.0 TYR-C:HD1 0.17800 HA + 1.0 TYR-C:CE1 -0.24580 CA + 1.0 TYR-C:HE1 0.16730 HA + 1.0 TYR-C:CZ 0.33950 C + 1.0 TYR-C:OH -0.56430 OH + 1.0 TYR-C:HH 0.40170 HO + 1.0 TYR-C:CE2 -0.24580 CA + 1.0 TYR-C:HE2 0.16730 HA + 1.0 TYR-C:CD2 -0.19220 CA + 1.0 TYR-C:HD2 0.17800 HA + 1.0 TYR-C:C 0.78170 C + 1.0 TYR-C:O -0.80700 O2 + 1.0 TYR-C:OXT -0.80700 O2 + 1.0 GLU-C:N -0.51920 N + 1.0 GLU-C:H 0.30550 H + 1.0 GLU-C:CA -0.20590 CT + 1.0 GLU-C:HA 0.13990 H1 + 1.0 GLU-C:CB 0.00710 CT + 1.0 GLU-C:1HB -0.00780 HC + 1.0 GLU-C:2HB -0.00780 HC + 1.0 GLU-C:CG 0.06750 CT + 1.0 GLU-C:1HG -0.05480 HC + 1.0 GLU-C:2HG -0.05480 HC + 1.0 GLU-C:CD 0.81830 C + 1.0 GLU-C:OE1 -0.82200 O2 + 1.0 GLU-C:OE2 -0.82200 O2 + 1.0 GLU-C:C 0.74200 C + 1.0 GLU-C:O -0.79300 O2 + 1.0 GLU-C:OXT -0.79300 O2 + 1.0 ASP-C:N -0.51920 N + 1.0 ASP-C:H 0.30550 H + 1.0 ASP-C:CA -0.18170 CT + 1.0 ASP-C:HA 0.10460 H1 + 1.0 ASP-C:CB -0.06770 CT + 1.0 ASP-C:1HB -0.02120 HC + 1.0 ASP-C:2HB -0.02120 HC + 1.0 ASP-C:CG 0.88510 C + 1.0 ASP-C:OD1 -0.81620 O2 + 1.0 ASP-C:OD2 -0.81620 O2 + 1.0 ASP-C:C 0.72560 C + 1.0 ASP-C:O -0.78870 O2 + 1.0 ASP-C:OXT -0.78870 O2 + 1.0 LYS-C:N -0.34810 N + 1.0 LYS-C:H 0.27640 H + 1.0 LYS-C:CA -0.29030 CT + 1.0 LYS-C:HA 0.14380 H1 + 1.0 LYS-C:CB -0.05380 CT + 1.0 LYS-C:1HB 0.04820 HC + 1.0 LYS-C:2HB 0.04820 HC + 1.0 LYS-C:CG 0.02270 CT + 1.0 LYS-C:1HG 0.01340 HC + 1.0 LYS-C:2HG 0.01340 HC + 1.0 LYS-C:CD -0.03920 CT + 1.0 LYS-C:1HD 0.06110 HC + 1.0 LYS-C:2HD 0.06110 HC + 1.0 LYS-C:CE -0.01760 CT + 1.0 LYS-C:1HE 0.11210 HP + 1.0 LYS-C:2HE 0.11210 HP + 1.0 LYS-C:NZ -0.37410 N3 + 1.0 LYS-C:1HZ 0.33740 H + 1.0 LYS-C:2HZ 0.33740 H + 1.0 LYS-C:3HZ 0.33740 H + 1.0 LYS-C:C 0.84880 C + 1.0 LYS-C:O -0.82520 O2 + 1.0 LYS-C:OXT -0.82520 O2 + 1.0 PRO-C:N -0.28020 N + 1.0 PRO-C:CD 0.04340 CT + 1.0 PRO-C:1HD 0.03310 H1 + 1.0 PRO-C:2HD 0.03310 H1 + 1.0 PRO-C:CG 0.04660 CT + 1.0 PRO-C:1HG 0.01720 HC + 1.0 PRO-C:2HG 0.01720 HC + 1.0 PRO-C:CB -0.05430 CT + 1.0 PRO-C:1HB 0.03810 HC + 1.0 PRO-C:2HB 0.03810 HC + 1.0 PRO-C:CA -0.13360 CT + 1.0 PRO-C:HA 0.07760 H1 + 1.0 PRO-C:C 0.66310 C + 1.0 PRO-C:O -0.76970 O2 + 1.0 PRO-C:OXT -0.76970 O2 + 1.0 CYS-C:N -0.38210 N + 1.0 CYS-C:H 0.26810 H + 1.0 CYS-C:CA -0.16350 CT + 1.0 CYS-C:HA 0.13960 H1 + 1.0 CYS-C:CB -0.19960 CT + 1.0 CYS-C:1HB 0.14370 H1 + 1.0 CYS-C:2HB 0.14370 H1 + 1.0 CYS-C:SG -0.31020 SH + 1.0 CYS-C:HSG 0.20680 HS + 1.0 CYS-C:C 0.74970 C + 1.0 CYS-C:O -0.79810 O2 + 1.0 CYS-C:OXT -0.79810 O2 + 1.0 CYS-CS:N -0.38210 N + 1.0 CYS-CS:H 0.26810 H + 1.0 CYS-CS:CA -0.13180 CT + 1.0 CYS-CS:HA 0.09380 H1 + 1.0 CYS-CS:CB -0.19430 CT + 1.0 CYS-CS:1HB 0.12280 H1 + 1.0 CYS-CS:2HB 0.12280 H1 + 1.0 CYS-CS:SG -0.05290 S + 1.0 CYS-CS:C 0.76180 C + 1.0 CYS-CS:O -0.80410 O2 + 1.0 CYS-CS:OXT -0.80410 O2 + 1.0 MET-C:N -0.38210 N + 1.0 MET-C:H 0.26810 H + 1.0 MET-C:CA -0.25970 CT + 1.0 MET-C:HA 0.12770 H1 + 1.0 MET-C:CB -0.02360 CT + 1.0 MET-C:1HB 0.04800 HC + 1.0 MET-C:2HB 0.04800 HC + 1.0 MET-C:CG 0.04920 CT + 1.0 MET-C:1HG 0.03170 H1 + 1.0 MET-C:2HG 0.03170 H1 + 1.0 MET-C:SD -0.26920 S + 1.0 MET-C:CE -0.03760 CT + 1.0 MET-C:1HE 0.06250 H1 + 1.0 MET-C:2HE 0.06250 H1 + 1.0 MET-C:3HE 0.06250 H1 + 1.0 MET-C:C 0.80130 C + 1.0 MET-C:O -0.81050 O2 + 1.0 MET-C:OXT -0.81050 O2 + 1.0 CA:CA 2.00000 C0 + 1.0 MG:MG 2.00000 MG + 1.0 CH4-M:C 0.00000 CT + 1.0 CH4-M:1H 0.00000 H1 + 1.0 CH4-M:2H 0.00000 H1 + 1.0 CH4-M:3H 0.00000 H1 + 1.0 CH4-M:4H 0.00000 H1 + 1.0 PCA:N -0.720984 N + 1.0 PCA:H 0.374677 H + 1.0 PCA:CA -0.025874 CT + 1.0 PCA:C 0.865161 C + 1.0 PCA:O -0.798202 O + 1.0 PCA:CB 0.114954 CT + 1.0 PCA:CG -0.126748 CT + 1.0 PCA:CD 0.770356 C + 1.0 PCA:OE -0.682912 O + 1.0 PCA:HA 0.039708 H1 + 1.0 PCA:1HB 0.000266 HC + 1.0 PCA:2HB -0.031861 HC + 1.0 PCA:1HG 0.034072 HC + 1.0 PCA:2HG 0.025655 HC + 1.0 PCA:OXT -0.838268 O + 1.0 PCA-N:N -0.720984 N + 1.0 PCA-N:H 0.374677 H + 1.0 PCA-N:CA -0.025874 CT + 1.0 PCA-N:C 0.865161 C + 1.0 PCA-N:O -0.798202 O + 1.0 PCA-N:CB 0.114954 CT + 1.0 PCA-N:CG -0.126748 CT + 1.0 PCA-N:CD 0.770356 C + 1.0 PCA-N:OE -0.682912 O + 1.0 PCA-N:HA 0.039708 H1 + 1.0 PCA-N:1HB 0.000266 HC + 1.0 PCA-N:2HB -0.031861 HC + 1.0 PCA-N:1HG 0.034072 HC + 1.0 PCA-N:2HG 0.025655 HC + 1.0 PCA-M:N -0.720984 N + 1.0 PCA-M:H 0.374677 H + 1.0 PCA-M:CA -0.025874 CT + 1.0 PCA-M:C 0.865161 C + 1.0 PCA-M:O -0.798202 O + 1.0 PCA-M:CB 0.114954 CT + 1.0 PCA-M:CG -0.126748 CT + 1.0 PCA-M:CD 0.770356 C + 1.0 PCA-M:OE -0.682912 O + 1.0 PCA-M:HA 0.039708 H1 + 1.0 PCA-M:1HB 0.000266 HC + 1.0 PCA-M:2HB -0.031861 HC + 1.0 PCA-M:1HG 0.034072 HC + 1.0 PCA-M:2HG 0.025655 HC + 1.0 PCA-M:OXT -0.838268 O