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view CADDSuite-1.5/data/Amber/amber96-docking.ini @ 15:ac342506cd4e draft
CADDSuite version 1.5
| author | Marcel Schumann <schumann.marcel@gmail.com> |
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| date | Tue, 24 Jul 2012 11:08:49 -0400 |
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; 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