REMARKS * AMBER Cornell et al. (parm94) force field conversion REMARKS * See: JACS (1995) 117, 5179-5197. REMARKS * nucleic acid part converted by tec3, march 1997 REMARKS * protein part converted by tec3, february 1999 REMARKS * REMARKS 23 1 REMARKS Converted to Xplor format, T. Simonson, July 2000. REMARKS Nucleic acid part left out. set echo=false end ! ! WARNING! Please read through all the comments here in order to ! properly understand how to set up a CHARMM run with this force ! field and to properly understand the limitations and potential ! errors... ! ! NOTE: the charges here are un-scaled and represent the ! exact AMBER charges. See the comment on the electrostatics below. ! ! Standard CHARMM residue names are utilized: ! ! ADE, THY, GUA, CYT, URA. ! ! ALA, ARG, ASN, ASP, CYS, CYM, CYX, GLN, GLU, GLH, ! GLY, HID, HIE, HIP, ILE, LEU, LYS, MET, PHE, PRO, ! SER, THR, TRP, TYR, VAL, ACE, NME ! ! ! Atom type names conform to the AMBER Cornell et. al. 1995, ! parm94.dat, all_nuc94.in, and all_amino* naming conventions ! where possible. Exceptions to this rule include types with "*" ! in the name (i.e. N*->NS, C*->CS). CHARMM atom names are utilized. ! To build the residues, the BILD arrays from the top_all22_na.inp were ! utilized (since these are actually probably more trustworthy then ! those supplied in AMBER) and modified where necessary (i.e. THY). ! They may not be reliable in all cases. BONDS were also copied from ! top_all22_na.inp and all angles and dihedrals autogenerated. ! The impropers were taken straight from the AMBER residue topology ! files (and placed in proper order). All this was done by hand editing. ! ! Results were checked by comparing energies and forces for all the ! residues defined herein. In general, in simulations performing a ! single energy and force evaluation with a cutoff large enough to ! span the entire system the energies and forces agree ! to within ~0.00005 using both CHARMM and AMBER. The AMBER energies ! and forces were calculated using AMBER 4.1/5.0_alpha sander ! (minimization or dynamics) and CHARMM c25n3 (ener). Note that ! differences in the forces may be apparent if the coordinates do not ! match exactly or in cases where different constants are used between ! AMBER and CHARMM. These points require a little more elaboration. ! ! Differences in the coordinates: ! ! (*) incorrect mapping between AMBER and CHARMM coordinates ! (i.e. not 1-to-1). This is possible with hand editting of the ! AMBER names to convert to CHARMM if the correct mapping isn't ! followed. The only case that was readily apparent in this ! analysis was incorrect mapping of H2' and H2'' in the DNA ! residues of ADE, GUA and CYT. The rename command can be used ! to swap names and alleviate this problem (which is not a real ! problem except when comparing forces). ! ! (*) parm coordinate precision. If the parm coordinates were ! created from a PDB file using the link-edit-parm path, improper ! conversion from text->binary->text in edit/parm leads to ! differences in the parm coordinates from the PDB file. ! Therefore, the coordinates will be different than those ! generated by CHARMM using the same PDB coordinates. Therefore, ! prior to comparing forces, the PDB should be converted directly ! to the parm coordinates (which can be done using carnal). ! ! Differences in the electrostatic energies: ! ! (*) The conversion from charge units to kcal/mol in CHARMM is based ! on the value 332.0716 whereas AMBER uses 18.2223**2 or 332.0522173. ! The actual value is somewhat lower than both these values ! (~331.843)! To convert the charges to "CHARMM", they should be ! multiplied by 1.000058372. This was not done within this file. ! [When this is done, the charges are not rounded and therefore ! non-integral charges for the residues are apparent.] To get around ! this problem either the charges can be scaled within CHARMM (which ! will still lead to non-integral charge) or in versions of CHARMM ! beyond c25n3, and through the application of the "AMBER" keyword in ! pref.dat, the AMBER constant can be used. By default, the "fast" ! routines cannot be used with the AMBER-style impropers. In the ! later versions of CHARMM, the AMBER keyword circumvents this ! problem. ! ! ! ! PROTEIN PARAMETERS: ! ! note: isolated amino acids have not been tested, only tri-peptides ! with the same amino acids in the chain, i.e. ala-ala-ala, etc. ! have been tested with charged terminii (i.e. nala-ala-cala). ! The patches to the terminii (for each residue append N for the ! N-terminal or C for the C terminal) are applied automatically ! to the first/last residues. In general the energy/force comparison ! is as good as with the nucleic acid parameters, but do note that as ! the energy increases (such as with large van der Waals overlap) the ! absolute agreement no longer is as good. This may relate to (1) ! slight coordinate differences between AMBER/CHARMM and (2) ! numerical differences due to differing operations in the ! calculation. In any event, equivalent parameters are used and ! there is an equivalent number of bonds/angles/dihedrals, etc ! between the CHARMM PSF files and AMBER prmtop files. ! ! PROTEIN CONVERSION NOTES: ! ! (1) there are no terminal CYM (negatively charged CYS) residues ! within the Cornell et al. force field. The CYM and CYX ! residues were not tested for reliability. Use at own risk. ! (2) GLH, or neutral glutamic acid isn't available as a C- or N- ! terminal residue. This has not been tested for reliability; ! use at own risk. Note also that the IC table was not modified ! to include the extra hydrogen... ! (3) The atom order is different for HIP, HID and HIE (all the ! histidine residues so force comparisons were only cursorly ! done, hence use these parameters at own risk. The energies ! agreed though! ! (4) TRP: the impropers on "CD1 CD2 CG CB" are giving a slight ! energy and force error that I do not understand at present. ! Use at own risk. ! ! Any problems? Let me know... ! cheatham@helix.nih.gov, cheatham@cgl.ucsf.edu ! ! ! AMBER atom types and masses (from all_nuc94.in) ! MASS BR 79.90 ! ! bromine MASS C 12.01 ! ! sp2 C carbonyl group MASS CA 12.01 ! ! sp2 C pure aromatic (benzene) MASS CB 12.01 ! ! sp2 aromatic C, 5&6 membered ring junction MASS CC 12.01 ! ! sp2 aromatic C, 5 memb. ring HIS MASS CK 12.01 ! ! sp2 C 5 memb.ring in purines MASS CM 12.01 ! ! sp2 C pyrimidines in pos. 5 & 6 MASS CN 12.01 ! ! sp2 C aromatic 5&6 memb.ring junct.(TRP) MASS CQ 12.01 ! ! sp2 C in 5 mem.ring of purines between 2 N MASS CR 12.01 ! ! sp2 arom as CQ but in HIS MASS CT 12.01 ! ! sp3 aliphatic C MASS CV 12.01 ! ! sp2 arom. 5 memb.ring w/1 N and 1 H (HIS) MASS CW 12.01 ! ! sp2 arom. 5 memb.ring w/1 N-H and 1 H (HIS) MASS CS 12.01 ! ! sp2 arom. 5 memb.ring w/1 subst. (TRP) MASS C0 40.08 ! ! calcium MASS H 1.01 ! ! H bonded to nitrogen atoms MASS HC 1.01 ! ! H aliph. bond. to C without electrwd.group MASS H1 1.01 ! ! H aliph. bond. to C with 1 electrwd. group MASS H2 1.01 ! ! H aliph. bond. to C with 2 electrwd.groups MASS H3 1.01 ! ! H aliph. bond. to C with 3 eletrwd.groups MASS HA 1.01 ! ! H arom. bond. to C without elctrwd. groups MASS H4 1.01 ! ! H arom. bond. to C with 1 electrwd. group MASS H5 1.01 ! ! H arom. bond. to C with 2 electrwd. groups MASS HO 1.01 ! ! hydroxyl group MASS HS 1.01 ! ! hydrogen bonded to sulphur MASS HW 1.01 ! ! H in TIP3P water MASS HP 1.01 ! ! H bonded to C next to positively charged gr MASS F 19.00 ! ! fluorine MASS I 126.90 ! ! iodine MASS IM 35.45 ! ! assumed to be Cl- MASS IP 22.99 ! ! assumed to be Na+ MASS IB 131.00 ! ! 'big ion w/ waters' for vacuum (Na+, 6H2O) MASS MG 24.30 ! ! magnesium MASS N 14.01 ! ! sp2 nitrogen in amide groups MASS NA 14.01 ! ! sp2 N in 5 memb.ring w/H atom (HIS) MASS NB 14.01 ! ! sp2 N in 5 memb.ring w/LP (HIS,ADE,GUA) MASS NC 14.01 ! ! sp2 N in 6 memb.ring w/LP (ADE,GUA) MASS N2 14.01 ! ! sp2 N in amino groups MASS N3 14.01 ! ! sp3 N for charged amino groups (Lys, etc) MASS NS 14.01 ! ! sp2 N; note N* --> NS to avoid confusion with wildcard MASS O 16.00 ! ! carbonyl group oxygen MASS OW 16.00 ! ! oxygen in TIP3P water MASS OH 16.00 ! ! oxygen in hydroxyl group MASS OS 16.00 ! ! ether and ester oxygen MASS O2 16.00 ! ! carboxyl and phosphate group oxygen MASS P 30.97 ! ! phosphate MASS S 32.06 ! ! sulphur in disulfide linkage MASS SH 32.06 ! ! sulphur in cystine MASS CU 63.55 ! ! copper MASS FE 55.00 ! ! iron MASS Li 6.94 ! ! lithium MASS K 39.10 ! ! potassium MASS Rb 85.47 ! ! rubidium AUTOGENERATE ANGLES=TRUE DIHEDRALS=TRUE END ! ! PROTEIN RESIDUES ! !------------------------------------------------------------- RESI ALA ! 0.00 GROUP ATOM N TYPE= N CHARge= -0.4157 END ! 0 ! | ATOM HN TYPE= H CHARge= 0.2719 END ! 0 ! HN-N ATOM CA TYPE= CT CHARge= 0.0337 END ! 0 ! | HB1 ATOM HA TYPE= H1 CHARge= 0.0823 END ! 0 ! | / ATOM CB TYPE= CT CHARge= -0.1825 END ! 0 ! HA-CA--CB-HB2 ALANINE ATOM HB1 TYPE= HC CHARge= 0.0603 END ! 0 ! | \ ATOM HB2 TYPE= HC CHARge= 0.0603 END ! 0 ! | HB2 ATOM HB3 TYPE= HC CHARge= 0.0603 END ! 0 ! O=C ATOM C TYPE= C CHARge= 0.5973 END ! 0 ! | ATOM O TYPE= O CHARge= -0.5679 END ! 0 BOND CB CA BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB1 BOND CB HB2 BOND CB HB3 BOND C O DONOR HN N ACCEPTOR O C IC -C CA *N HN 1.3551 126.4900 180.0000 115.4200 0.9996 IC -C N CA C 1.3551 126.4900 180.0000 114.4400 1.5390 IC N CA C +N 1.4592 114.4400 180.0000 116.8400 1.3558 IC +N CA *C O 1.3558 116.8400 180.0000 122.5200 1.2297 IC CA C +N +CA 1.5390 116.8400 180.0000 126.7700 1.4613 IC N C *CA CB 1.4592 114.4400 123.2300 111.0900 1.5461 IC N C *CA HA 1.4592 114.4400 -120.4500 106.3900 1.0840 IC C CA CB HB1 1.5390 111.0900 177.2500 109.6000 1.1109 IC HB1 CA *CB HB2 1.1109 109.6000 119.1300 111.0500 1.1119 IC HB1 CA *CB HB3 1.1109 109.6000 -119.5800 111.6100 1.1114 !!! PATCH FIRST NALA LAST CALA END !------------------------------------------------------------- RESI ARG ! 1.00 GROUP ATOM N TYPE= N CHARge= -0.3479 END ! ! | HH11 ATOM HN TYPE= H CHARge= 0.2747 END ! ! HN-N | ATOM CA TYPE= CT CHARge= -0.2637 END ! ! | HB1 HG1 HD1 HE NH1-HH12 ATOM HA TYPE= H1 CHARge= 0.1560 END ! ! | | | | | //(+) ATOM CB TYPE= CT CHARge= -0.0007 END ! ! HA-CA--CB--CG--CD--NE--CZ ATOM HB1 TYPE= HC CHARge= 0.0327 END ! ! | | | | \ ATOM HB2 TYPE= HC CHARge= 0.0327 END ! ! | HB2 HG2 HD2 NH2-HH22 ATOM CG TYPE= CT CHARge= 0.0390 END ! ! O=C | ATOM HG1 TYPE= HC CHARge= 0.0285 END ! ! | HH21 ATOM HG2 TYPE= HC CHARge= 0.0285 END ! ATOM CD TYPE= CT CHARge= 0.0486 END ! ATOM HD1 TYPE= H1 CHARge= 0.0687 END ! ATOM HD2 TYPE= H1 CHARge= 0.0687 END ! ATOM NE TYPE= N2 CHARge= -0.5295 END ! ATOM HE TYPE= H CHARge= 0.3456 END ! ATOM CZ TYPE= CA CHARge= 0.8076 END ! ATOM NH1 TYPE= N2 CHARge= -0.8627 END ! ATOM HH11 TYPE= H CHARge= 0.4478 END ! ATOM HH12 TYPE= H CHARge= 0.4478 END ! ATOM NH2 TYPE= N2 CHARge= -0.8627 END ! ATOM HH21 TYPE= H CHARge= 0.4478 END ! ATOM HH22 TYPE= H CHARge= 0.4478 END ! ATOM C TYPE= C CHARge= 0.7341 END ! ATOM O TYPE= O CHARge= -0.5894 END ! BOND CB CA BOND CG CB BOND CD CG BOND NE CD BOND CZ NE BOND NH2 CZ BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB1 BOND CB HB2 BOND CG HG1 BOND CG HG2 BOND CD HD1 BOND CD HD2 BOND NE HE BOND NH1 HH11 BOND NH1 HH12 BOND NH2 HH21 BOND NH2 HH22 BOND O C BOND CZ NH1 IMPROPER NE NH1 CZ NH2 IMPROPER CD CZ NE HE IMPROPER CZ HH11 NH1 HH12 IMPROPER CZ HH21 NH2 HH22 DONOR HN N DONOR HE NE DONOR HH11 NH1 DONOR HH12 NH1 DONOR HH21 NH2 DONOR HH22 NH2 ACCEPTOR O C IC -C CA *N HN 1.3496 122.4500 180.0000 116.6700 0.9973 IC -C N CA C 1.3496 122.4500 180.0000 109.8600 1.5227 IC N CA C +N 1.4544 109.8600 180.0000 117.1200 1.3511 IC +N CA *C O 1.3511 117.1200 180.0000 121.4000 1.2271 IC CA C +N +CA 1.5227 117.1200 180.0000 124.6700 1.4565 IC N C *CA CB 1.4544 109.8600 123.6400 112.2600 1.5552 IC N C *CA HA 1.4544 109.8600 -117.9300 106.6100 1.0836 IC N CA CB CG 1.4544 110.7000 180.0000 115.9500 1.5475 IC CG CA *CB HB1 1.5475 115.9500 120.0500 106.4000 1.1163 IC CG CA *CB HB2 1.5475 115.9500 -125.8100 109.5500 1.1124 IC CA CB CG CD 1.5552 115.9500 180.0000 114.0100 1.5384 IC CD CB *CG HG1 1.5384 114.0100 125.2000 108.5500 1.1121 IC CD CB *CG HG2 1.5384 114.0100 -120.3000 108.9600 1.1143 IC CB CG CD NE 1.5475 114.0100 180.0000 107.0900 1.5034 IC NE CG *CD HD1 1.5034 107.0900 120.6900 109.4100 1.1143 IC NE CG *CD HD2 1.5034 107.0900 -119.0400 111.5200 1.1150 IC CG CD NE CZ 1.5384 107.0900 180.0000 123.0500 1.3401 IC CZ CD *NE HE 1.3401 123.0500 180.0000 113.1400 1.0065 IC CD NE CZ NH1 1.5034 123.0500 180.0000 118.0600 1.3311 IC NE CZ NH1 HH11 1.3401 118.0600 -178.2800 120.6100 0.9903 IC HH11 CZ *NH1 HH12 0.9903 120.6100 171.1900 116.2900 1.0023 IC NH1 NE *CZ NH2 1.3311 118.0600 178.6400 122.1400 1.3292 IC NE CZ NH2 HH21 1.3401 122.1400 -174.1400 119.9100 0.9899 IC HH21 CZ *NH2 HH22 0.9899 119.9100 166.1600 116.8800 0.9914 !!! PATCH FIRST NARG LAST CARG END !------------------------------------------------------------- RESI ASN ! 0.00 GROUP ATOM N TYPE= N CHARge= -0.4157 END ! ! | ATOM HN TYPE= H CHARge= 0.2719 END ! ! HN-N ATOM CA TYPE= CT CHARge= 0.0143 END ! ! | HB1 OD1 HD21 (cis to OD1) ATOM HA TYPE= H1 CHARge= 0.1048 END ! ! | | || / ATOM CB TYPE= CT CHARge= -0.2041 END ! ! HA-CA--CB--CG--ND2 ATOM HB1 TYPE= HC CHARge= 0.0797 END ! ! | | \ ATOM HB2 TYPE= HC CHARge= 0.0797 END ! ! | HB2 HD22 (trans to OD1) ATOM CG TYPE= C CHARge= 0.7130 END ! ! O=C ATOM OD1 TYPE= O CHARge= -0.5931 END ! ! | ATOM ND2 TYPE= N CHARge= -0.9191 END ! ATOM HD21 TYPE= H CHARge= 0.4196 END ! ATOM HD22 TYPE= H CHARge= 0.4196 END ! ATOM C TYPE= C CHARge= 0.5973 END ! ATOM O TYPE= O CHARge= -0.5679 END ! BOND CB CA BOND CG CB BOND ND2 CG BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB1 BOND CB HB2 BOND ND2 HD21 BOND ND2 HD22 BOND C O BOND CG OD1 DIHEDRAL OD1 CG ND2 HD21 ! double dihedral, added by hand DIHEDRAL OD1 CG ND2 HD21 ! double dihedral, added by hand DIHEDRAL OD1 CG ND2 HD22 ! double dihedral, added by hand DIHEDRAL OD1 CG ND2 HD22 ! double dihedral, added by hand DIHEDRAL ND2 CG CB CA ! double dihedral, added by hand DIHEDRAL ND2 CG CB CA ! double dihedral, added by hand IMPROPER CB ND2 CG OD1 IMPROPER CG HD21 ND2 HD22 DONOR HN N DONOR HD21 ND2 DONOR HD22 ND2 ACCEPTOR OD1 CG ACCEPTOR O C IC -C CA *N HN 1.3480 124.0500 180.0000 114.4900 0.9992 IC -C N CA C 1.3480 124.0500 180.0000 105.2300 1.5245 IC N CA C +N 1.4510 105.2300 180.0000 117.3800 1.3467 IC +N CA *C O 1.3467 117.3800 180.0000 120.3200 1.2282 IC CA C +N +CA 1.5245 117.3800 180.0000 124.8800 1.4528 IC N C *CA CB 1.4510 105.2300 121.1800 113.0400 1.5627 IC N C *CA HA 1.4510 105.2300 -115.5200 107.6300 1.0848 IC N CA CB CG 1.4510 110.9100 180.0000 114.3000 1.5319 IC CG CA *CB HB1 1.5319 114.3000 119.1700 107.8200 1.1120 IC CG CA *CB HB2 1.5319 114.3000 -123.7400 110.3400 1.1091 IC CA CB CG OD1 1.5627 114.3000 180.0000 122.5600 1.2323 IC OD1 CB *CG ND2 1.2323 122.5600 -179.1900 116.1500 1.3521 IC CB CG ND2 HD21 1.5319 116.1500 -179.2600 117.3500 0.9963 IC HD21 CG *ND2 HD22 0.9963 117.3500 178.0200 120.0500 0.9951 !!! PATCH FIRST NASN LAST CASN END !------------------------------------------------------------- RESI ASP ! -1.00 GROUP ATOM N TYPE= N CHARge= -0.5163 END ! ! | ATOM HN TYPE= H CHARge= 0.2936 END ! ! HN-N ATOM CA TYPE= CT CHARge= 0.0381 END ! ! | HB1 OD1 ATOM HA TYPE= H1 CHARge= 0.0880 END ! ! | | // ATOM CB TYPE= CT CHARge= -0.0303 END ! ! HA-CA--CB--CG ATOM HB1 TYPE= HC CHARge= -0.0122 END ! ! | | \ ATOM HB2 TYPE= HC CHARge= -0.0122 END ! ! | HB2 OD2(-) ATOM CG TYPE= C CHARge= 0.7994 END ! ! O=C ATOM OD1 TYPE= O2 CHARge= -0.8014 END ! ! | ATOM OD2 TYPE= O2 CHARge= -0.8014 END ! ATOM C TYPE= C CHARge= 0.5366 END ! ATOM O TYPE= O CHARge= -0.5819 END ! BOND CB CA BOND CG CB BOND OD2 CG BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB1 BOND CB HB2 BOND O C BOND CG OD1 IMPROPER CB OD1 CG OD2 DONOR HN N ACCEPTOR OD1 CG ACCEPTOR OD2 CG ACCEPTOR O C IC -C CA *N HN 1.3465 125.3100 180.0000 112.9400 0.9966 IC -C N CA C 1.3465 125.3100 180.0000 105.6300 1.5315 IC N CA C +N 1.4490 105.6300 180.0000 117.0600 1.3478 IC +N CA *C O 1.3478 117.0600 180.0000 120.7100 1.2330 IC CA C +N +CA 1.5315 117.0600 180.0000 125.3900 1.4484 IC N C *CA CB 1.4490 105.6300 122.3300 114.1000 1.5619 IC N C *CA HA 1.4490 105.6300 -116.4000 106.7700 1.0841 IC N CA CB CG 1.4490 111.1000 180.0000 112.6000 1.5218 IC CG CA *CB HB1 1.5218 112.6000 119.2200 109.2300 1.1086 IC CG CA *CB HB2 1.5218 112.6000 -121.6100 110.6400 1.1080 IC CA CB CG OD1 1.5619 112.6000 180.0000 117.9900 1.2565 IC OD1 CB *CG OD2 1.2565 117.9900 -170.2300 117.7000 1.2541 !!! PATCH FIRST NASP LAST CASP END !------------------------------------------------------------- RESI ASH ! protonated ASP GROUP ATOM N TYPE= N CHARge= -0.4157 END ! ! | ATOM HN TYPE= H CHARge= 0.2719 END ! ! HN-N ATOM CA TYPE= CT CHARge= 0.0341 END ! ! | HB1 OD1 ATOM HA TYPE= H1 CHARge= 0.0864 END ! ! | | // ATOM CB TYPE= CT CHARge= -0.0316 END ! ! HA-CA--CB--CG ATOM HB1 TYPE= HC CHARge= 0.0488 END ! ! | | \ ATOM HB2 TYPE= HC CHARge= 0.0488 END ! ! | HB2 OD2--HD2 ATOM CG TYPE= C CHARge= 0.6462 END ! ! O=C ATOM OD1 TYPE= O CHARge= -0.5554 END ! ! | ATOM OD2 TYPE= OH CHARge= -0.6376 END ! ATOM HD2 TYPE= HO CHARge= 0.4747 END ! ATOM C TYPE= C CHARge= 0.5973 END ! ATOM O TYPE= O CHARge= -0.5679 END ! BOND CB CA BOND CG CB BOND OD2 CG BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB1 BOND CB HB2 BOND O C BOND CG OD1 BOND OD2 HD2 IMPROPER CB OD1 CG OD2 DONOR HN N DONOR HD2 OD2 ACCEPTOR OD1 CG ACCEPTOR O C IC -C CA *N HN 1.3465 125.3100 180.0000 112.9400 0.9966 IC -C N CA C 1.3465 125.3100 180.0000 105.6300 1.5315 IC N CA C +N 1.4490 105.6300 180.0000 117.0600 1.3478 IC +N CA *C O 1.3478 117.0600 180.0000 120.7100 1.2330 IC CA C +N +CA 1.5315 117.0600 180.0000 125.3900 1.4484 IC N C *CA CB 1.4490 105.6300 122.3300 114.1000 1.5619 IC N C *CA HA 1.4490 105.6300 -116.4000 106.7700 1.0841 IC N CA CB CG 1.4490 111.1000 180.0000 112.6000 1.5218 IC CG CA *CB HB1 1.5218 112.6000 119.2200 109.2300 1.1086 IC CG CA *CB HB2 1.5218 112.6000 -121.6100 110.6400 1.1080 IC CA CB CG OD1 1.5619 112.6000 180.0000 117.9900 1.2565 IC OD1 CB *CG OD2 1.2565 117.9900 -170.2300 117.7000 1.2541 END !------------------------------------------------------------- RESI CYS ! 0.00 GROUP ATOM N TYPE= N CHARge= -0.4157 END ! ! | ATOM HN TYPE= H CHARge= 0.2719 END ! ! HN-N ATOM CA TYPE= CT CHARge= 0.0213 END ! ! | HB1 ATOM HA TYPE= H1 CHARge= 0.1124 END ! ! | | ATOM CB TYPE= CT CHARge= -0.1231 END ! ! HA-CA--CB--SG ATOM HB1 TYPE= H1 CHARge= 0.1112 END ! ! | | \ ATOM HB2 TYPE= H1 CHARge= 0.1112 END ! ! | HB2 HG1 ATOM SG TYPE= SH CHARge= -0.3119 END ! ! O=C ATOM HG1 TYPE= HS CHARge= 0.1933 END ! ! | ATOM C TYPE= C CHARge= 0.5973 END ! ATOM O TYPE= O CHARge= -0.5679 END ! BOND CB CA BOND SG CB BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB1 BOND CB HB2 BOND SG HG1 BOND O C DONOR HN N DONOR HG1 SG ACCEPTOR O C IC -C CA *N HN 1.3479 123.9300 180.0000 114.7700 0.9982 IC -C N CA C 1.3479 123.9300 180.0000 105.8900 1.5202 IC N CA C +N 1.4533 105.8900 180.0000 118.3000 1.3498 IC +N CA *C O 1.3498 118.3000 180.0000 120.5900 1.2306 IC CA C +N +CA 1.5202 118.3000 180.0000 124.5000 1.4548 IC N C *CA CB 1.4533 105.8900 121.7900 111.9800 1.5584 IC N C *CA HA 1.4533 105.8900 -116.3400 107.7100 1.0837 IC N CA CB SG 1.4533 111.5600 180.0000 113.8700 1.8359 IC SG CA *CB HB1 1.8359 113.8700 119.9100 107.2400 1.1134 IC SG CA *CB HB2 1.8359 113.8700 -125.3200 109.8200 1.1124 IC CA CB SG HG1 1.5584 113.8700 176.9600 97.1500 1.3341 !!! PATCH FIRST NCYS LAST CCYS END !------------------------------------------------------------- RESI CYM ! -1.00 ! NOTE: there is no terminal negative CYS GROUP ! residues within Cornell et al.!!! ATOM N TYPE= N CHARge= -0.4157 END ! ! | ATOM HN TYPE= H CHARge= 0.2719 END ! ! HN-N ATOM CA TYPE= CT CHARge= -0.0351 END ! ! | HB1 ATOM HA TYPE= H1 CHARge= 0.0508 END ! ! | | ATOM CB TYPE= CT CHARge= -0.2413 END ! ! HA-CA--CB--SG ATOM HB1 TYPE= H1 CHARge= 0.1122 END ! ! | | (-) ATOM HB2 TYPE= H1 CHARge= 0.1122 END ! ! | HB2 ATOM SG TYPE= SH CHARge= -0.8844 END ! ! O=C ATOM C TYPE= C CHARge= 0.5973 END ! ! | ATOM O TYPE= O CHARge= -0.5679 END ! BOND CB CA BOND SG CB BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB1 BOND CB HB2 BOND O C DONOR HN N ACCEPTOR O C IC -C CA *N HN 1.3479 123.9300 180.0000 114.7700 0.9982 IC -C N CA C 1.3479 123.9300 180.0000 105.8900 1.5202 IC N CA C +N 1.4533 105.8900 180.0000 118.3000 1.3498 IC +N CA *C O 1.3498 118.3000 180.0000 120.5900 1.2306 IC CA C +N +CA 1.5202 118.3000 180.0000 124.5000 1.4548 IC N C *CA CB 1.4533 105.8900 121.7900 111.9800 1.5584 IC N C *CA HA 1.4533 105.8900 -116.3400 107.7100 1.0837 IC N CA CB SG 1.4533 111.5600 180.0000 113.8700 1.8359 IC SG CA *CB HB1 1.8359 113.8700 119.9100 107.2400 1.1134 IC SG CA *CB HB2 1.8359 113.8700 -125.3200 109.8200 1.1124 !!! PATCH FIRST NONE LAST NONE END !------------------------------------------------------------- RESI CYX ! 0.00 GROUP ATOM N TYPE= N CHARge= -0.4157 END ! ! | ATOM HN TYPE= H CHARge= 0.2719 END ! ! HN-N ATOM CA TYPE= CT CHARge= 0.0429 END ! ! | HB1 ATOM HA TYPE= H1 CHARge= 0.0766 END ! ! | | ATOM CB TYPE= CT CHARge= -0.0790 END ! ! HA-CA--CB--SG ATOM HB1 TYPE= H1 CHARge= 0.0910 END ! ! | | (-) ATOM HB2 TYPE= H1 CHARge= 0.0910 END ! ! | HB2 ATOM SG TYPE= S CHARge= -0.1081 END ! ! O=C ATOM C TYPE= C CHARge= 0.5973 END ! ! | ATOM O TYPE= O CHARge= -0.5679 END ! BOND CB CA BOND SG CB BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB1 BOND CB HB2 BOND O C DONOR HN N ACCEPTOR O C IC -C CA *N HN 1.3479 123.9300 180.0000 114.7700 0.9982 IC -C N CA C 1.3479 123.9300 180.0000 105.8900 1.5202 IC N CA C +N 1.4533 105.8900 180.0000 118.3000 1.3498 IC +N CA *C O 1.3498 118.3000 180.0000 120.5900 1.2306 IC CA C +N +CA 1.5202 118.3000 180.0000 124.5000 1.4548 IC N C *CA CB 1.4533 105.8900 121.7900 111.9800 1.5584 IC N C *CA HA 1.4533 105.8900 -116.3400 107.7100 1.0837 IC N CA CB SG 1.4533 111.5600 180.0000 113.8700 1.8359 IC SG CA *CB HB1 1.8359 113.8700 119.9100 107.2400 1.1134 IC SG CA *CB HB2 1.8359 113.8700 -125.3200 109.8200 1.1124 !!! PATCH FIRST NCYX LAST CCYX END !------------------------------------------------------------- RESI GLN ! 0.00 GROUP ATOM N TYPE= N CHARge= -0.4157 END ! ! | ATOM HN TYPE= H CHARge= 0.2719 END ! ! HN-N ATOM CA TYPE= CT CHARge= -0.0031 END ! ! | HB1 HG1 OE1 HE21 (cis to OE1) ATOM HA TYPE= H1 CHARge= 0.0850 END ! ! | | | || / ATOM CB TYPE= CT CHARge= -0.0036 END ! ! HA-CA--CB--CG--CD--NE2 ATOM HB1 TYPE= HC CHARge= 0.0171 END ! ! | | | \ ATOM HB2 TYPE= HC CHARge= 0.0171 END ! ! | HB2 HG2 HE22 (trans to OE1) ATOM CG TYPE= CT CHARge= -0.0645 END ! ! O=C ATOM HG1 TYPE= HC CHARge= 0.0352 END ! ! | ATOM HG2 TYPE= HC CHARge= 0.0352 END ! ATOM CD TYPE= C CHARge= 0.6951 END ! ATOM OE1 TYPE= O CHARge= -0.6086 END ! ATOM NE2 TYPE= N CHARge= -0.9407 END ! ATOM HE21 TYPE= H CHARge= 0.4251 END ! ATOM HE22 TYPE= H CHARge= 0.4251 END ! ATOM C TYPE= C CHARge= 0.5973 END ! ATOM O TYPE= O CHARge= -0.5679 END ! BOND CB CA BOND CG CB BOND CD CG BOND NE2 CD BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB1 BOND CB HB2 BOND CG HG1 BOND CG HG2 BOND NE2 HE21 BOND NE2 HE22 BOND O C BOND CD OE1 DIHEDRAL OE1 CD NE2 HE21 ! double dihedral, added by hand DIHEDRAL OE1 CD NE2 HE21 ! double dihedral, added by hand DIHEDRAL OE1 CD NE2 HE22 ! double dihedral, added by hand DIHEDRAL OE1 CD NE2 HE22 ! double dihedral, added by hand DIHEDRAL NE2 CD CG CB ! double dihedral, added by hand DIHEDRAL NE2 CD CG CB ! double dihedral, added by hand IMPROPER CG NE2 CD OE1 IMPROPER CD HE21 NE2 HE22 DONOR HN N DONOR HE21 NE2 DONOR HE22 NE2 ACCEPTOR OE1 CD ACCEPTOR O C IC -C CA *N HN 1.3477 123.9300 180.0000 114.4500 0.9984 IC -C N CA C 1.3477 123.9300 180.0000 106.5700 1.5180 IC N CA C +N 1.4506 106.5700 180.0000 117.7200 1.3463 IC +N CA *C O 1.3463 117.7200 180.0000 120.5900 1.2291 IC CA C +N +CA 1.5180 117.7200 180.0000 124.3500 1.4461 IC N C *CA CB 1.4506 106.5700 121.9100 111.6800 1.5538 IC N C *CA HA 1.4506 106.5700 -116.8200 107.5300 1.0832 IC N CA CB CG 1.4506 111.4400 180.0000 115.5200 1.5534 IC CG CA *CB HB1 1.5534 115.5200 120.9300 106.8000 1.1147 IC CG CA *CB HB2 1.5534 115.5200 -124.5800 109.3400 1.1140 IC CA CB CG CD 1.5538 115.5200 180.0000 112.5000 1.5320 IC CD CB *CG HG1 1.5320 112.5000 118.6900 110.4100 1.1112 IC CD CB *CG HG2 1.5320 112.5000 -121.9100 110.7400 1.1094 IC CB CG CD OE1 1.5534 112.5000 180.0000 121.5200 1.2294 IC OE1 CG *CD NE2 1.2294 121.5200 179.5700 116.8400 1.3530 IC CG CD NE2 HE21 1.5320 116.8400 -179.7200 116.8600 0.9959 IC HE21 CD *NE2 HE22 0.9959 116.8600 -178.9100 119.8300 0.9943 !!! PATCH FIRST NGLN LAST CGLN END !------------------------------------------------------------- RESI GLU ! -1.00 ATOM N TYPE= N CHARge= -0.5163 END ! 0 ! | ATOM HN TYPE= H CHARge= 0.2936 END ! 0 ! HN-N ATOM CA TYPE= CT CHARge= 0.0397 END ! 0 ! | HB1 HG1 OE1 ATOM HA TYPE= H1 CHARge= 0.1105 END ! 0 ! | | | // ATOM CB TYPE= CT CHARge= 0.0560 END ! 0 ! HA-CA--CB--CG--CD ATOM HB1 TYPE= HC CHARge= -0.0173 END ! 0 ! | | | \ ATOM HB2 TYPE= HC CHARge= -0.0173 END ! 0 ! | HB2 HG2 OE2(-) ATOM CG TYPE= CT CHARge= 0.0136 END ! 0 ! O=C ATOM HG1 TYPE= HC CHARge= -0.0425 END ! 0 ! | ATOM HG2 TYPE= HC CHARge= -0.0425 END ! 0 ATOM CD TYPE= C CHARge= 0.8054 END ! 0 ATOM OE1 TYPE= O2 CHARge= -0.8188 END ! 0 ATOM OE2 TYPE= O2 CHARge= -0.8188 END ! 0 ATOM C TYPE= C CHARge= 0.5366 END ! 0 ATOM O TYPE= O CHARge= -0.5819 END ! 0 BOND CB CA BOND CG CB BOND CD CG BOND OE2 CD BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB1 BOND CB HB2 BOND CG HG1 BOND CG HG2 BOND O C BOND CD OE1 IMPROPER CG OE1 CD OE2 DONOR HN N ACCEPTOR OE1 CD ACCEPTOR OE2 CD ACCEPTOR O C IC -C CA *N HN 1.3471 124.4500 180.0000 113.9900 0.9961 IC -C N CA C 1.3471 124.4500 180.0000 107.2700 1.5216 IC N CA C +N 1.4512 107.2700 180.0000 117.2500 1.3501 IC +N CA *C O 1.3501 117.2500 180.0000 121.0700 1.2306 IC CA C +N +CA 1.5216 117.2500 180.0000 124.3000 1.4530 IC N C *CA CB 1.4512 107.2700 121.9000 111.7100 1.5516 IC N C *CA HA 1.4512 107.2700 -118.0600 107.2600 1.0828 IC N CA CB CG 1.4512 111.0400 180.0000 115.6900 1.5557 IC CG CA *CB HB1 1.5557 115.6900 121.2200 108.1600 1.1145 IC CG CA *CB HB2 1.5557 115.6900 -123.6500 109.8100 1.1131 IC CA CB CG CD 1.5516 115.6900 180.0000 115.7300 1.5307 IC CD CB *CG HG1 1.5307 115.7300 117.3800 109.5000 1.1053 IC CD CB *CG HG2 1.5307 115.7300 -121.9600 111.0000 1.1081 IC CB CG CD OE1 1.5557 115.7300 180.0000 114.9900 1.2590 IC OE1 CG *CD OE2 1.2590 114.9900 -179.1000 120.0800 1.2532 !!! PATCH FIRST NGLU LAST CGLU END !------------------------------------------------------------- RESI GLH ! 0.00 ATOM N TYPE= N CHARge= -0.4157 END ! 0 ! | ATOM HN TYPE= H CHARge= 0.2719 END ! 0 ! HN-N ATOM CA TYPE= CT CHARge= 0.0145 END ! 0 ! | HB1 HG1 OE1 ATOM HA TYPE= H1 CHARge= 0.0779 END ! 0 ! | | | // ATOM CB TYPE= CT CHARge= -0.0071 END ! 0 ! HA-CA--CB--CG--CD ATOM HB1 TYPE= HC CHARge= 0.0256 END ! 0 ! | | | \ ATOM HB2 TYPE= HC CHARge= 0.0256 END ! 0 ! | HB2 HG2 OE2(-) ATOM CG TYPE= CT CHARge= -0.0174 END ! 0 ! O=C ATOM HG1 TYPE= HC CHARge= 0.0430 END ! 0 ! | ATOM HG2 TYPE= HC CHARge= 0.0430 END ! 0 ATOM CD TYPE= C CHARge= 0.6801 END ! 0 ATOM OE1 TYPE= O CHARge= -0.5838 END ! 0 ATOM OE2 TYPE= OH CHARge= -0.6511 END ! 0 ATOM HE2 TYPE= HO CHARge= 0.4641 END ! ATOM C TYPE= C CHARge= 0.5973 END ! 0 ATOM O TYPE= O CHARge= -0.5679 END ! 0 BOND CB CA BOND CG CB BOND CD CG BOND OE2 CD BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB1 BOND CB HB2 BOND CG HG1 BOND CG HG2 BOND O C BOND CD OE1 BOND OE2 HE2 IMPROPER CG OE1 CD OE2 DONOR HN N DONOR HE2 OE2 ACCEPTOR OE1 CD ACCEPTOR OE2 CD ACCEPTOR O C IC -C CA *N HN 1.3471 124.4500 180.0000 113.9900 0.9961 IC -C N CA C 1.3471 124.4500 180.0000 107.2700 1.5216 IC N CA C +N 1.4512 107.2700 180.0000 117.2500 1.3501 IC +N CA *C O 1.3501 117.2500 180.0000 121.0700 1.2306 IC CA C +N +CA 1.5216 117.2500 180.0000 124.3000 1.4530 IC N C *CA CB 1.4512 107.2700 121.9000 111.7100 1.5516 IC N C *CA HA 1.4512 107.2700 -118.0600 107.2600 1.0828 IC N CA CB CG 1.4512 111.0400 180.0000 115.6900 1.5557 IC CG CA *CB HB1 1.5557 115.6900 121.2200 108.1600 1.1145 IC CG CA *CB HB2 1.5557 115.6900 -123.6500 109.8100 1.1131 IC CA CB CG CD 1.5516 115.6900 180.0000 115.7300 1.5307 IC CD CB *CG HG1 1.5307 115.7300 117.3800 109.5000 1.1053 IC CD CB *CG HG2 1.5307 115.7300 -121.9600 111.0000 1.1081 IC CB CG CD OE1 1.5557 115.7300 180.0000 114.9900 1.2590 IC OE1 CG *CD OE2 1.2590 114.9900 -179.1000 120.0800 1.2532 !!! PATCH FIRST NONE LAST NONE END !------------------------------------------------------------- RESI GLY ! 0.00 GROUP ! | ATOM N TYPE= N CHARge= -0.4157 END ! 0 ! N-H ATOM HN TYPE= H CHARge= 0.2719 END ! 0 ! | ATOM CA TYPE= CT CHARge= -0.0252 END ! 0 ! | ATOM HA1 TYPE= H1 CHARge= 0.0698 END ! 0 ! HA1-CA-HA2 ATOM HA2 TYPE= H1 CHARge= 0.0698 END ! 0 ! | ATOM C TYPE= C CHARge= 0.5973 END ! 0 ! | ATOM O TYPE= O CHARge= -0.5679 END ! 0 ! C=O ! | BOND N HN BOND N CA BOND C CA BOND CA HA1 BOND CA HA2 BOND O C DONOR HN N ACCEPTOR O C IC -C CA *N HN 1.3475 122.8200 180.0000 115.6200 0.9992 IC -C N CA C 1.3475 122.8200 180.0000 108.9400 1.4971 IC N CA C +N 1.4553 108.9400 180.0000 117.6000 1.3479 IC +N CA *C O 1.3479 117.6000 180.0000 120.8500 1.2289 IC CA C +N +CA 1.4971 117.6000 180.0000 124.0800 1.4560 IC N C *CA HA1 1.4553 108.9400 117.8600 108.0300 1.0814 IC N C *CA HA2 1.4553 108.9400 -118.1200 107.9500 1.0817 !!! PATCH FIRST NGLY LAST CGLY END !------------------------------------------------------------- RESI HID ! 0.00 ! neutral HIS, proton on ND1 GROUP ATOM N TYPE= N CHARge= -0.4157 END ! ! | HD1 HE1 ATOM HN TYPE= H CHARge= 0.2719 END ! ! HN-N | / ATOM CA TYPE= CT CHARge= 0.0188 END ! ! | HB1 ND1--CE1 ATOM HA TYPE= H1 CHARge= 0.0881 END ! ! | | / || ATOM ND1 TYPE= NA CHARge= -0.3811 END ! ! HA-CA--CB--CG || ATOM HD1 TYPE= H CHARge= 0.3649 END ! ! | | \\ || ATOM CG TYPE= CC CHARge= -0.0266 END ! ! | HB2 CD2--NE2 ATOM CB TYPE= CT CHARge= -0.0462 END ! ! O=C | ATOM HB1 TYPE= HC CHARge= 0.0402 END ! ! | HD2 ATOM HB2 TYPE= HC CHARge= 0.0402 END ! ATOM NE2 TYPE= NB CHARge= -0.5727 END ! ATOM CD2 TYPE= CV CHARge= 0.1292 END ! ATOM HD2 TYPE= H4 CHARge= 0.1147 END ! ATOM CE1 TYPE= CR CHARge= 0.2057 END ! ATOM HE1 TYPE= H5 CHARge= 0.1392 END ! ATOM C TYPE= C CHARge= 0.5973 END ! ATOM O TYPE= O CHARge= -0.5679 END ! BOND CB CA BOND CG CB BOND ND1 CG BOND CE1 ND1 BOND NE2 CD2 BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB1 BOND CB HB2 BOND ND1 HD1 BOND CD2 HD2 BOND CE1 HE1 BOND O C BOND CG CD2 BOND CE1 NE2 IMPROPER CG CE1 ND1 HD1 IMPROPER CG NE2 CD2 HD2 IMPROPER ND1 NE2 CE1 HE1 IMPROPER ND1 CD2 CG CB DONOR HN N DONOR HD1 ND1 ACCEPTOR NE2 CD2 ACCEPTOR O C IC -C CA *N HN 1.3475 123.2700 180.0000 115.2100 0.9988 IC -C N CA C 1.3475 123.2700 180.0000 107.7000 1.5166 IC N CA C +N 1.4521 107.7000 180.0000 117.5700 1.3509 IC +N CA *C O 1.3509 117.5700 180.0000 120.2400 1.2273 IC CA C +N +CA 1.5166 117.5700 180.0000 123.7200 1.4545 IC N C *CA CB 1.4521 107.7000 122.4600 109.9900 1.5519 IC N C *CA HA 1.4521 107.7000 -117.4900 107.3700 1.0830 IC N CA CB CG 1.4521 112.1200 180.0000 114.0500 1.5041 IC CG CA *CB HB1 1.5041 114.0500 121.1700 109.0100 1.1118 IC CG CA *CB HB2 1.5041 114.0500 -122.3600 109.5300 1.1121 IC CA CB CG ND1 1.5519 114.0500 90.0000 124.1000 1.3783 IC ND1 CB *CG CD2 1.3783 124.1000 -171.2900 129.6000 1.3597 IC CB CG ND1 CE1 1.5041 124.1000 -173.2100 107.0300 1.3549 IC CB CG CD2 NE2 1.5041 129.6000 171.9900 110.0300 1.3817 IC NE2 ND1 *CE1 HE1 1.3166 111.6300 -179.6300 123.8900 1.0932 IC CE1 CG *ND1 HD1 1.3549 107.0300 -174.6500 126.2600 1.0005 IC NE2 CG *CD2 HD2 1.3817 110.0300 -177.8500 129.6300 1.0834 !!! PATCH FIRST NHID LAST CHID END !------------------------------------------------------------- RESI HIE ! 0.00 ! neutral His, proton on NE2 GROUP ATOM N TYPE= N CHARge= -0.4157 END ! 70 ! | HE1 ATOM HN TYPE= H CHARge= 0.2719 END ! 90 ! HN-N __ / ATOM CA TYPE= CT CHARge= -0.0581 END ! 10 ! | HB1 ND1--CE1 ATOM HA TYPE= H1 CHARge= 0.1360 END ! 00 ! | | / | ATOM NE2 TYPE= NA CHARge= -0.2795 END ! 50 ! HA-CA--CB--CG | ATOM HE2 TYPE= H CHARge= 0.3339 END ! 90 ! | | \\ | ATOM CD2 TYPE= CW CHARge= -0.2207 END ! 70 ! | HB2 CD2--NE2 ATOM HD2 TYPE= H4 CHARge= 0.1862 END ! 20 ! O=C | \ ATOM ND1 TYPE= NB CHARge= -0.5432 END ! 20 ! | HD2 HE2 ATOM CG TYPE= CC CHARge= 0.1868 END ! 80 ATOM CE1 TYPE= CR CHARge= 0.1635 END ! 50 ATOM HE1 TYPE= H5 CHARge= 0.1435 END ! 50 ATOM CB TYPE= CT CHARge= -0.0074 END ! 40 ATOM HB1 TYPE= HC CHARge= 0.0367 END ! 70 ATOM HB2 TYPE= HC CHARge= 0.0367 END ! 70 ATOM C TYPE= C CHARge= 0.5973 END ! 30 ATOM O TYPE= O CHARge= -0.5679 END ! 90 BOND CB CA BOND CG CB BOND ND1 CG BOND NE2 CD2 BOND N HN BOND N CA BOND C CA BOND NE2 CE1 BOND CA HA BOND CB HB1 BOND CB HB2 BOND NE2 HE2 BOND CD2 HD2 BOND CE1 HE1 BOND O C BOND CD2 CG BOND CE1 ND1 IMPROPER CE1 CD2 NE2 HE2 IMPROPER CG NE2 CD2 HD2 IMPROPER ND1 NE2 CE1 HE1 IMPROPER ND1 CD2 CG CB DONOR HN N DONOR HE2 NE2 ACCEPTOR ND1 CG ACCEPTOR O C IC -C CA *N HN 1.3472 124.1600 180.0000 114.3600 0.9991 IC -C N CA C 1.3472 124.1600 180.0000 106.4300 1.5166 IC N CA C +N 1.4532 106.4300 180.0000 116.9700 1.3446 IC +N CA *C O 1.3446 116.9700 180.0000 120.6800 1.2290 IC CA C +N +CA 1.5166 116.9700 180.0000 124.9500 1.4505 IC N C *CA CB 1.4532 106.4300 123.5200 111.6700 1.5578 IC N C *CA HA 1.4532 106.4300 -116.4900 107.0800 1.0833 IC N CA CB CG 1.4532 112.8200 180.0000 116.9400 1.5109 IC CG CA *CB HB1 1.5109 116.9400 119.8000 107.9100 1.1114 IC CG CA *CB HB2 1.5109 116.9400 -124.0400 109.5000 1.1101 IC CA CB CG ND1 1.5578 116.9400 90.0000 120.1700 1.3859 IC ND1 CB *CG CD2 1.3859 120.1700 -178.2600 129.7100 1.3596 IC CB CG ND1 CE1 1.5109 120.1700 -179.2000 105.2000 1.3170 IC CB CG CD2 NE2 1.5109 129.7100 178.6600 105.8000 1.3782 IC NE2 ND1 *CE1 HE1 1.3539 111.7600 179.6900 124.5800 1.0929 IC CE1 CD2 *NE2 HE2 1.3539 107.1500 -178.6900 125.8600 0.9996 IC NE2 CG *CD2 HD2 1.3782 105.8000 -179.3500 129.8900 1.0809 !!! PATCH FIRST NHIE LAST CHIE END !------------------------------------------------------------- RESI HIP ! 1.00 ! Protonated His GROUP ATOM N TYPE= N CHARge= -0.3479 END ! 0 ! | HD1 HE1 ATOM HN TYPE= H CHARge= 0.2747 END ! 0 ! HN-N | / ATOM CA TYPE= CT CHARge= -0.1354 END ! 0 ! | HB1 ND1--CE1 ATOM HA TYPE= H1 CHARge= 0.1212 END ! 0 ! | | / || ATOM ND1 TYPE= NA CHARge= -0.1513 END ! 0 ! HA-CA--CB--CG || ATOM HD1 TYPE= H CHARge= 0.3866 END ! 0 ! | | \\ || ATOM NE2 TYPE= NA CHARge= -0.1718 END ! 0 ! | HB2 CD2--NE2(+) ATOM HE2 TYPE= H CHARge= 0.3911 END ! 0 ! O=C | \ ATOM CE1 TYPE= CR CHARge= -0.0170 END ! 0 ! | HD2 HE2 ATOM HE1 TYPE= H5 CHARge= 0.2681 END ! 0 ATOM CD2 TYPE= CW CHARge= -0.1141 END ! 0 ATOM HD2 TYPE= H4 CHARge= 0.2317 END ! 0 ATOM CG TYPE= CC CHARge= -0.0012 END ! 0 ATOM CB TYPE= CT CHARge= -0.0414 END ! 0 ATOM HB1 TYPE= HC CHARge= 0.0810 END ! 0 ATOM HB2 TYPE= HC CHARge= 0.0810 END ! 0 ATOM C TYPE= C CHARge= 0.7341 END ! 0 ATOM O TYPE= O CHARge= -0.5894 END ! 0 BOND CB CA BOND CG CB BOND ND1 CG BOND CE1 ND1 BOND NE2 CD2 BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB1 BOND CB HB2 BOND ND1 HD1 BOND NE2 HE2 BOND CD2 HD2 BOND CE1 HE1 BOND O C BOND CD2 CG BOND NE2 CE1 IMPROPER CG CE1 ND1 HD1 IMPROPER CE1 CD2 NE2 HE2 IMPROPER CG NE2 CD2 HD2 IMPROPER ND1 NE2 CE1 HE1 IMPROPER ND1 CD2 CG CB DONOR HN N DONOR HD1 ND1 DONOR HE2 NE2 ACCEPTOR O C IC -C CA *N HN 1.3489 123.9300 180.0000 118.8000 1.0041 IC -C N CA C 1.3489 123.9300 180.0000 112.0300 1.5225 IC N CA C +N 1.4548 112.0300 180.0000 116.4900 1.3464 IC +N CA *C O 1.3464 116.4900 180.0000 121.2000 1.2284 IC CA C +N +CA 1.5225 116.4900 180.0000 124.2400 1.4521 IC N C *CA CB 1.4548 112.0300 125.1300 109.3800 1.5533 IC N C *CA HA 1.4548 112.0300 -119.2000 106.7200 1.0832 IC N CA CB CG 1.4548 112.2500 180.0000 114.1800 1.5168 IC CG CA *CB HB1 1.5168 114.1800 122.5000 108.9900 1.1116 IC CG CA *CB HB2 1.5168 114.1800 -121.5100 108.9700 1.1132 IC CA CB CG ND1 1.5533 114.1800 90.0000 122.9400 1.3718 IC ND1 CB *CG CD2 1.3718 122.9400 -165.2600 128.9300 1.3549 IC CB CG ND1 CE1 1.5168 122.9400 -167.6200 108.9000 1.3262 IC CB CG CD2 NE2 1.5168 128.9300 167.1300 106.9300 1.3727 IC NE2 ND1 *CE1 HE1 1.3256 108.5000 178.3900 125.7600 1.0799 IC CE1 CD2 *NE2 HE2 1.3256 108.8200 -172.9400 125.5200 1.0020 IC CE1 CG *ND1 HD1 1.3262 108.9000 171.4900 126.0900 1.0018 IC NE2 CG *CD2 HD2 1.3727 106.9300 -174.4900 128.4100 1.0867 !!! PATCH FIRST NHIP LAST CHIP END !------------------------------------------------------------- RESI ILE ! 0.00 GROUP ATOM N TYPE= N CHARge= -0.4157 END ! 0 ! | HG21 HG22 ATOM HN TYPE= H CHARge= 0.2719 END ! 0 ! HN-N | / ATOM CA TYPE= CT CHARge= -0.0597 END ! 0 ! | CG2--HG23 ATOM HA TYPE= H1 CHARge= 0.0869 END ! 0 ! | / ATOM CB TYPE= CT CHARge= 0.1303 END ! 0 ! HA-CA--CB-HB HD1 ATOM HB TYPE= HC CHARge= 0.0187 END ! 0 ! | \ / ATOM CG2 TYPE= CT CHARge= -0.3204 END ! 0 ! | CG1--CD--HD2 ATOM HG21 TYPE= HC CHARge= 0.0882 END ! 0 ! O=C / \ \ ATOM HG22 TYPE= HC CHARge= 0.0882 END ! 0 ! | HG11 HG12 HD3 ATOM HG23 TYPE= HC CHARge= 0.0882 END ! 0 ATOM CG1 TYPE= CT CHARge= -0.0430 END ! 0 ATOM HG11 TYPE= HC CHARge= 0.0236 END ! 0 ATOM HG12 TYPE= HC CHARge= 0.0236 END ! 0 ATOM CD TYPE= CT CHARge= -0.0660 END ! 0 ATOM HD1 TYPE= HC CHARge= 0.0186 END ! 0 ATOM HD2 TYPE= HC CHARge= 0.0186 END ! 0 ATOM HD3 TYPE= HC CHARge= 0.0186 END ! 0 ATOM C TYPE= C CHARge= 0.5973 END ! 0 ATOM O TYPE= O CHARge= -0.5679 END ! 0 BOND CB CA BOND CG1 CB BOND CG2 CB BOND CD CG1 BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB BOND CG1 HG11 BOND CG1 HG12 BOND CG2 HG21 BOND CG2 HG22 BOND CG2 HG23 BOND CD HD1 BOND CD HD2 BOND CD HD3 BOND O C DONOR HN N ACCEPTOR O C IC -C CA *N HN 1.3470 124.1600 180.0000 114.1900 0.9978 IC -C N CA C 1.3470 124.1600 180.0000 106.3500 1.5190 IC N CA C +N 1.4542 106.3500 180.0000 117.9700 1.3465 IC +N CA *C O 1.3465 117.9700 180.0000 120.5900 1.2300 IC CA C +N +CA 1.5190 117.9700 180.0000 124.2100 1.4467 IC N C *CA CB 1.4542 106.3500 124.2200 112.9300 1.5681 IC N C *CA HA 1.4542 106.3500 -115.6300 106.8100 1.0826 IC N CA CB CG1 1.4542 112.7900 180.0000 113.6300 1.5498 IC CG1 CA *CB HB 1.5498 113.6300 114.5500 104.4800 1.1195 IC CG1 CA *CB CG2 1.5498 113.6300 -130.0400 113.9300 1.5452 IC CA CB CG2 HG21 1.5681 113.9300 -171.3000 110.6100 1.1100 IC HG21 CB *CG2 HG22 1.1100 110.6100 119.3500 110.9000 1.1102 IC HG21 CB *CG2 HG23 1.1100 110.6100 -120.0900 110.9700 1.1105 IC CA CB CG1 CD 1.5681 113.6300 180.0000 114.0900 1.5381 IC CD CB *CG1 HG11 1.5381 114.0900 122.3600 109.7800 1.1130 IC CD CB *CG1 HG12 1.5381 114.0900 -120.5900 108.8900 1.1141 IC CB CG1 CD HD1 1.5498 114.0900 -176.7800 110.3100 1.1115 IC HD1 CG1 *CD HD2 1.1115 110.3100 119.7500 110.6500 1.1113 IC HD1 CG1 *CD HD3 1.1115 110.3100 -119.7000 111.0200 1.1103 !!! PATCH FIRST NILE LAST CILE END !------------------------------------------------------------- RESI LEU ! 0.00 GROUP ATOM N TYPE= N CHARge= -0.4157 END ! ! | HD11 HD12 ATOM HN TYPE= H CHARge= 0.2719 END ! ! HN-N | / ATOM CA TYPE= CT CHARge= -0.0518 END ! ! | HB1 CD1--HD13 ATOM HA TYPE= H1 CHARge= 0.0922 END ! ! | | / ATOM CB TYPE= CT CHARge= -0.1102 END ! ! HA-CA--CB--CG-HG ATOM HB1 TYPE= HC CHARge= 0.0457 END ! ! | | \ ATOM HB2 TYPE= HC CHARge= 0.0457 END ! ! | HB2 CD2--HD23 ATOM CG TYPE= CT CHARge= 0.3531 END ! ! O=C | \ ATOM HG TYPE= HC CHARge= -0.0361 END ! ! | HD21 HD22 ATOM CD1 TYPE= CT CHARge= -0.4121 END ! ATOM HD11 TYPE= HC CHARge= 0.1000 END ! ATOM HD12 TYPE= HC CHARge= 0.1000 END ! ATOM HD13 TYPE= HC CHARge= 0.1000 END ! ATOM CD2 TYPE= CT CHARge= -0.4121 END ! ATOM HD21 TYPE= HC CHARge= 0.1000 END ! ATOM HD22 TYPE= HC CHARge= 0.1000 END ! ATOM HD23 TYPE= HC CHARge= 0.1000 END ! ATOM C TYPE= C CHARge= 0.5973 END ! ATOM O TYPE= O CHARge= -0.5679 END ! BOND CB CA BOND CG CB BOND CD1 CG BOND CD2 CG BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB1 BOND CB HB2 BOND CG HG BOND CD1 HD11 BOND CD1 HD12 BOND CD1 HD13 BOND CD2 HD21 BOND CD2 HD22 BOND CD2 HD23 BOND O C DONOR HN N ACCEPTOR O C IC -C CA *N HN 1.3474 124.3100 180.0000 114.2600 0.9979 IC -C N CA C 1.3474 124.3100 180.0000 106.0500 1.5184 IC N CA C +N 1.4508 106.0500 180.0000 117.9300 1.3463 IC +N CA *C O 1.3463 117.9300 180.0000 120.5600 1.2299 IC CA C +N +CA 1.5184 117.9300 180.0000 124.2600 1.4467 IC N C *CA CB 1.4508 106.0500 121.5200 112.1200 1.5543 IC N C *CA HA 1.4508 106.0500 -116.5000 107.5700 1.0824 IC N CA CB CG 1.4508 111.1900 180.0000 117.4600 1.5472 IC CG CA *CB HB1 1.5472 117.4600 120.9800 107.1700 1.1145 IC CG CA *CB HB2 1.5472 117.4600 -124.6700 108.9800 1.1126 IC CA CB CG CD1 1.5543 117.4600 180.0000 110.4800 1.5361 IC CD1 CB *CG CD2 1.5361 110.4800 -123.7500 112.5700 1.5360 IC CD1 CD2 *CG HG 1.5361 110.2600 -116.6300 108.0200 1.1168 IC CB CG CD1 HD11 1.5472 110.4800 177.3300 110.5400 1.1111 IC HD11 CG *CD1 HD12 1.1111 110.5400 119.9600 110.6200 1.1112 IC HD11 CG *CD1 HD13 1.1111 110.5400 -119.8500 110.6900 1.1108 IC CB CG CD2 HD21 1.5472 112.5700 178.9600 110.3200 1.1116 IC HD21 CG *CD2 HD22 1.1116 110.3200 119.7100 111.6900 1.1086 IC HD21 CG *CD2 HD23 1.1116 110.3200 -119.6100 110.4900 1.1115 !!! PATCH FIRST NLEU LAST CLEU END !------------------------------------------------------------- RESI LYS ! 1.00 GROUP ATOM N TYPE= N CHARge= -0.3479 END ! ! | ATOM HN TYPE= H CHARge= 0.2747 END ! ! HN-N ATOM CA TYPE= CT CHARge= -0.2400 END ! ! | HB1 HG1 HD1 HE1 HZ1 ATOM HA TYPE= H1 CHARge= 0.1426 END ! ! | | | | | / ATOM CB TYPE= CT CHARge= -0.0094 END ! ! HA-CA--CB--CG--CD--CE--NZ--HZ2 ATOM HB1 TYPE= HC CHARge= 0.0362 END ! ! | | | | | \ ATOM HB2 TYPE= HC CHARge= 0.0362 END ! ! | HB2 HG2 HD2 HE2 HZ3 ATOM CG TYPE= CT CHARge= 0.0187 END ! ! O=C ATOM HG1 TYPE= HC CHARge= 0.0103 END ! ! | ATOM HG2 TYPE= HC CHARge= 0.0103 END ! ATOM CD TYPE= CT CHARge= -0.0479 END ! ATOM HD1 TYPE= HC CHARge= 0.0621 END ! ATOM HD2 TYPE= HC CHARge= 0.0621 END ! ATOM CE TYPE= CT CHARge= -0.0143 END ! ATOM HE1 TYPE= HP CHARge= 0.1135 END ! ATOM HE2 TYPE= HP CHARge= 0.1135 END ! ATOM NZ TYPE= N3 CHARge= -0.3854 END ! ATOM HZ1 TYPE= H CHARge= 0.3400 END ! ATOM HZ2 TYPE= H CHARge= 0.3400 END ! ATOM HZ3 TYPE= H CHARge= 0.3400 END ! ATOM C TYPE= C CHARge= 0.7341 END ! ATOM O TYPE= O CHARge= -0.5894 END ! BOND CB CA BOND CG CB BOND CD CG BOND CE CD BOND NZ CE BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB1 BOND CB HB2 BOND CG HG1 BOND CG HG2 BOND CD HD1 BOND CD HD2 BOND CE HE1 BOND CE HE2 BOND O C BOND NZ HZ1 BOND NZ HZ2 BOND NZ HZ3 DONOR HN N DONOR HZ1 NZ DONOR HZ2 NZ DONOR HZ3 NZ ACCEPTOR O C IC -C CA *N HN 1.3482 123.5700 180.0000 115.1100 0.9988 IC -C N CA C 1.3482 123.5700 180.0000 107.2900 1.5187 IC N CA C +N 1.4504 107.2900 180.0000 117.2700 1.3478 IC +N CA *C O 1.3478 117.2700 180.0000 120.7900 1.2277 IC CA C +N +CA 1.5187 117.2700 180.0000 124.9100 1.4487 IC N C *CA CB 1.4504 107.2900 122.2300 111.3600 1.5568 IC N C *CA HA 1.4504 107.2900 -116.8800 107.3600 1.0833 IC N CA CB CG 1.4504 111.4700 180.0000 115.7600 1.5435 IC CG CA *CB HB1 1.5435 115.7600 120.9000 107.1100 1.1146 IC CG CA *CB HB2 1.5435 115.7600 -124.4800 108.9900 1.1131 IC CA CB CG CD 1.5568 115.7600 180.0000 113.2800 1.5397 IC CD CB *CG HG1 1.5397 113.2800 120.7400 109.1000 1.1138 IC CD CB *CG HG2 1.5397 113.2800 -122.3400 108.9900 1.1143 IC CB CG CD CE 1.5435 113.2800 180.0000 112.3300 1.5350 IC CE CG *CD HD1 1.5350 112.3300 122.2500 108.4100 1.1141 IC CE CG *CD HD2 1.5350 112.3300 -121.5900 108.1300 1.1146 IC CG CD CE NZ 1.5397 112.3300 180.0000 110.4600 1.4604 IC NZ CD *CE HE1 1.4604 110.4600 119.9100 110.5100 1.1128 IC NZ CD *CE HE2 1.4604 110.4600 -120.0200 110.5700 1.1123 IC CD CE NZ HZ1 1.5350 110.4600 179.9200 110.0200 1.0404 IC HZ1 CE *NZ HZ2 1.0404 110.0200 120.2700 109.5000 1.0402 IC HZ1 CE *NZ HZ3 1.0404 110.0200 -120.1300 109.4000 1.0401 !!! PATCH FIRST NLYS LAST CLYS END !------------------------------------------------------------- RESI MET ! 0.00 GROUP ATOM N TYPE= N CHARge= -0.4157 END ! ! | ATOM HN TYPE= H CHARge= 0.2719 END ! ! HN-N ATOM CA TYPE= CT CHARge= -0.0237 END ! ! | HB1 HG1 HE1 ATOM HA TYPE= H1 CHARge= 0.0880 END ! ! | | | | ATOM CB TYPE= CT CHARge= 0.0342 END ! ! HA-CA--CB--CG--SD--CE--HE3 ATOM HB1 TYPE= HC CHARge= 0.0241 END ! ! | | | | ATOM HB2 TYPE= HC CHARge= 0.0241 END ! ! | HB2 HG2 HE2 ATOM CG TYPE= CT CHARge= 0.0018 END ! ! O=C ATOM HG1 TYPE= H1 CHARge= 0.0440 END ! ! | ATOM HG2 TYPE= H1 CHARge= 0.0440 END ! ATOM SD TYPE= S CHARge= -0.2737 END ! ATOM CE TYPE= CT CHARge= -0.0536 END ! ATOM HE1 TYPE= H1 CHARge= 0.0684 END ! ATOM HE2 TYPE= H1 CHARge= 0.0684 END ! ATOM HE3 TYPE= H1 CHARge= 0.0684 END ! ATOM C TYPE= C CHARge= 0.5973 END ! ATOM O TYPE= O CHARge= -0.5679 END ! BOND CB CA BOND CG CB BOND SD CG BOND CE SD BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB1 BOND CB HB2 BOND CG HG1 BOND CG HG2 BOND CE HE1 BOND CE HE2 BOND CE HE3 BOND O C DONOR HN N ACCEPTOR O C IC -C CA *N HN 1.3478 124.2100 180.0000 114.3900 0.9978 IC -C N CA C 1.3478 124.2100 180.0000 106.3100 1.5195 IC N CA C +N 1.4510 106.3100 180.0000 117.7400 1.3471 IC +N CA *C O 1.3471 117.7400 180.0000 120.6400 1.2288 IC CA C +N +CA 1.5195 117.7400 180.0000 124.5200 1.4471 IC N C *CA CB 1.4510 106.3100 121.6200 111.8800 1.5546 IC N C *CA HA 1.4510 106.3100 -116.9800 107.5700 1.0832 IC N CA CB CG 1.4510 111.2500 180.0000 115.9200 1.5460 IC CG CA *CB HB1 1.5460 115.9200 120.5600 106.9000 1.1153 IC CG CA *CB HB2 1.5460 115.9200 -124.8000 109.3800 1.1129 IC CA CB CG SD 1.5546 115.9200 180.0000 110.2800 1.8219 IC SD CB *CG HG1 1.8219 110.2800 120.5000 110.3400 1.1106 IC SD CB *CG HG2 1.8219 110.2800 -121.1600 109.6400 1.1119 IC CB CG SD CE 1.5460 110.2800 180.0000 98.9400 1.8206 IC CG SD CE HE1 1.8219 98.9400 -179.4200 110.9100 1.1111 IC HE1 SD *CE HE2 1.1111 110.9100 119.9500 111.0300 1.1115 IC HE1 SD *CE HE3 1.1111 110.9100 -119.9500 111.0900 1.1112 !!! PATCH FIRST NMET LAST CMET END !------------------------------------------------------------- RESI PHE ! 0.00 GROUP ATOM N TYPE= N CHARge= -0.4157 END ! ! | HD1 HE1 ATOM HN TYPE= H CHARge= 0.2719 END ! ! HN-N | | ATOM CA TYPE= CT CHARge= -0.0024 END ! ! | HB1 CD1--CE1 ATOM HA TYPE= H1 CHARge= 0.0978 END ! ! | | // \\ ATOM CB TYPE= CT CHARge= -0.0343 END ! ! HA-CA--CB--CG CZ--HZ ATOM HB1 TYPE= HC CHARge= 0.0295 END ! ! | | \ __ / ATOM HB2 TYPE= HC CHARge= 0.0295 END ! ! | HB2 CD2--CE2 ATOM CG TYPE= CA CHARge= 0.0118 END ! ! O=C | | ATOM CD1 TYPE= CA CHARge= -0.1256 END ! ! | HD2 HE2 ATOM HD1 TYPE= HA CHARge= 0.1330 END ! ATOM CE1 TYPE= CA CHARge= -0.1704 END ! ATOM HE1 TYPE= HA CHARge= 0.1430 END ! ATOM CZ TYPE= CA CHARge= -0.1072 END ! ATOM HZ TYPE= HA CHARge= 0.1297 END ! ATOM CE2 TYPE= CA CHARge= -0.1704 END ! ATOM HE2 TYPE= HA CHARge= 0.1430 END ! ATOM CD2 TYPE= CA CHARge= -0.1256 END ! ATOM HD2 TYPE= HA CHARge= 0.1330 END ! ATOM C TYPE= C CHARge= 0.5973 END ! ATOM O TYPE= O CHARge= -0.5679 END ! BOND CB CA BOND CG CB BOND CD2 CG BOND CE1 CD1 BOND CZ CE2 BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB1 BOND CB HB2 BOND CD1 HD1 BOND CD2 HD2 BOND CE1 HE1 BOND O C BOND CD1 CG BOND CZ CE1 BOND CE2 CD2 BOND CE2 HE2 BOND CZ HZ IMPROPER CG CE2 CD2 HD2 !IMPROPER CD2 CZ CE2 HE2 IMPROPER CZ CD2 CE2 HE2 IMPROPER CE1 CE2 CZ HZ IMPROPER CD1 CZ CE1 HE1 IMPROPER CG CE1 CD1 HD1 IMPROPER CD1 CD2 CG CB DONOR HN N ACCEPTOR O C IC -C CA *N HN 1.3476 123.8900 180.0000 114.4700 0.9987 IC -C N CA C 1.3476 123.8900 180.0000 106.3800 1.5229 IC N CA C +N 1.4504 106.3800 180.0000 117.6500 1.3483 IC +N CA *C O 1.3483 117.6500 180.0000 120.4900 1.2287 IC CA C +N +CA 1.5229 117.6500 180.0000 124.1000 1.4523 IC N C *CA CB 1.4504 106.3800 122.4900 112.4500 1.5594 IC N C *CA HA 1.4504 106.3800 -115.6300 107.0500 1.0832 IC N CA CB CG 1.4504 111.6300 180.0000 112.7600 1.5109 IC CG CA *CB HB1 1.5109 112.7600 118.2700 109.1000 1.1119 IC CG CA *CB HB2 1.5109 112.7600 -123.8300 111.1100 1.1113 IC CA CB CG CD1 1.5594 112.7600 90.0000 120.3200 1.4059 IC CD1 CB *CG CD2 1.4059 120.3200 -177.9600 120.7600 1.4062 IC CB CG CD1 CE1 1.5109 120.3200 -177.3700 120.6300 1.4006 IC CE1 CG *CD1 HD1 1.4006 120.6300 179.7000 119.6500 1.0814 IC CB CG CD2 CE2 1.5109 120.7600 177.2000 120.6200 1.4002 IC CE2 CG *CD2 HD2 1.4002 120.6200 -178.6900 119.9900 1.0811 IC CG CD1 CE1 CZ 1.4059 120.6300 -0.1200 119.9300 1.4004 IC CZ CD1 *CE1 HE1 1.4004 119.9300 -179.6900 120.0100 1.0808 IC CZ CD2 *CE2 HE2 1.4000 119.9600 -179.9300 119.8700 1.0811 IC CE1 CE2 *CZ HZ 1.4004 119.9800 179.5100 119.9700 1.0807 !!! PATCH FIRST NPHE LAST CPHE END !------------------------------------------------------------- RESI PRO ! 0.00 GROUP ATOM N TYPE= N CHARge= -0.2548 END ! 0 ! HD1 HD2 ATOM CD TYPE= CT CHARge= 0.0192 END ! 0 ! | \ / ATOM HD1 TYPE= H1 CHARge= 0.0391 END ! 0 ! N---CD HG1 ATOM HD2 TYPE= H1 CHARge= 0.0391 END ! 0 ! | \ / ATOM CG TYPE= CT CHARge= 0.0189 END ! 0 ! | CG ATOM HG1 TYPE= HC CHARge= 0.0213 END ! 0 ! | / \ ATOM HG2 TYPE= HC CHARge= 0.0213 END ! 0 ! HA-CA--CB HG2 ATOM CB TYPE= CT CHARge= -0.0070 END ! 0 ! | / \ ATOM HB1 TYPE= HC CHARge= 0.0253 END ! 0 ! | HB1 HB2 ATOM HB2 TYPE= HC CHARge= 0.0253 END ! 0 ! O=C ATOM CA TYPE= CT CHARge= -0.0266 END ! 0 ! | ATOM HA TYPE= H1 CHARge= 0.0641 END ! 0 ATOM C TYPE= C CHARge= 0.5896 END ! 0 ATOM O TYPE= O CHARge= -0.5748 END ! 0 BOND C CA BOND N CA BOND CA CB BOND CB CG BOND CG CD BOND N CD BOND HA CA BOND HG1 CG BOND HG2 CG BOND HD1 CD BOND HD2 CD BOND HB1 CB BOND HB2 CB BOND O C ACCEPTOR O C IC -C CA *N CD 1.3366 122.9400 178.5100 112.7500 1.4624 IC -C N CA C 1.3366 122.9400 -76.1200 110.8600 1.5399 IC N CA C +N 1.4585 110.8600 180.0000 114.7500 1.3569 IC +N CA *C O 1.3569 114.7500 177.1500 120.4600 1.2316 IC CA C +N +CA 1.5399 116.1200 180.0000 124.8900 1.4517 IC N C *CA CB 1.4585 110.8600 113.7400 111.7400 1.5399 IC N C *CA HA 1.4585 110.8600 -122.4000 109.0900 1.0837 IC N CA CB CG 1.4585 102.5600 31.6100 104.3900 1.5322 IC CA CB CG CD 1.5399 104.3900 -34.5900 103.2100 1.5317 IC N CA CB HB1 1.4585 102.5600 -84.9400 109.0200 1.1131 IC N CA CB HB2 1.4585 102.5600 153.9300 112.7400 1.1088 IC CA CB CG HG1 1.5399 104.3900 -156.7200 112.9500 1.1077 IC CA CB CG HG2 1.5399 104.3900 81.2600 109.2200 1.1143 IC CB CG CD HD1 1.5322 103.2100 -93.5500 110.0300 1.1137 IC CB CG CD HD2 1.5322 103.2100 144.5200 110.0000 1.1144 !!! PATCH FIRST NPRO LAST CPRO END !------------------------------------------------------------- RESI SER ! 0.00 GROUP ATOM N TYPE= N CHARge= -0.4157 END ! 0 ! | ATOM HN TYPE= H CHARge= 0.2719 END ! 0 ! HN-N ATOM CA TYPE= CT CHARge= -0.0249 END ! 0 ! | HB1 ATOM HA TYPE= H1 CHARge= 0.0843 END ! 0 ! | | ATOM CB TYPE= CT CHARge= 0.2117 END ! 0 ! HA-CA--CB--OG ATOM HB1 TYPE= H1 CHARge= 0.0352 END ! 0 ! | | \ ATOM HB2 TYPE= H1 CHARge= 0.0352 END ! 0 ! | HB2 HG1 ATOM OG TYPE= OH CHARge= -0.6546 END ! 0 ! O=C ATOM HG1 TYPE= HO CHARge= 0.4275 END ! 0 ! | ATOM C TYPE= C CHARge= 0.5973 END ! 0 ATOM O TYPE= O CHARge= -0.5679 END ! 0 BOND CB CA BOND OG CB BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB1 BOND CB HB2 BOND OG HG1 BOND O C DONOR HN N DONOR HG1 OG ACCEPTOR OG CB ACCEPTOR O C IC -C CA *N HN 1.3474 124.3700 180.0000 114.1800 0.9999 IC -C N CA C 1.3474 124.3700 180.0000 105.8100 1.5166 IC N CA C +N 1.4579 105.8100 180.0000 117.7200 1.3448 IC +N CA *C O 1.3448 117.7200 180.0000 120.2500 1.2290 IC CA C +N +CA 1.5166 117.7200 180.0000 124.6300 1.4529 IC N C *CA CB 1.4579 105.8100 124.7500 111.4000 1.5585 IC N C *CA HA 1.4579 105.8100 -115.5600 107.3000 1.0821 IC N CA CB OG 1.4579 114.2800 180.0000 112.4500 1.4341 IC OG CA *CB HB1 1.4341 112.4500 119.3200 108.1000 1.1140 IC OG CA *CB HB2 1.4341 112.4500 -123.8600 110.3800 1.1136 IC CA CB OG HG1 1.5585 112.4500 165.9600 107.0800 0.9655 !!! PATCH FIRST NSER LAST CSER END !------------------------------------------------------------- RESI THR ! 0.00 GROUP ATOM N TYPE= N CHARge= -0.4157 END ! ! | ATOM HN TYPE= H CHARge= 0.2719 END ! ! HN-N ATOM CA TYPE= CT CHARge= -0.0389 END ! ! | OG1--HG1 ATOM HA TYPE= H1 CHARge= 0.1007 END ! ! | / ATOM CB TYPE= CT CHARge= 0.3654 END ! ! HA-CA--CB-HB ATOM HB TYPE= H1 CHARge= 0.0043 END ! ! | \ ATOM CG2 TYPE= CT CHARge= -0.2438 END ! ! | CG2--HG21 ATOM HG21 TYPE= HC CHARge= 0.0642 END ! ! O=C / \ ATOM HG22 TYPE= HC CHARge= 0.0642 END ! ! | HG21 HG22 ATOM HG23 TYPE= HC CHARge= 0.0642 END ! ATOM OG1 TYPE= OH CHARge= -0.6761 END ! ATOM HG1 TYPE= HO CHARge= 0.4102 END ! ATOM C TYPE= C CHARge= 0.5973 END ! ATOM O TYPE= O CHARge= -0.5679 END ! BOND CB CA BOND OG1 CB BOND CG2 CB BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB BOND OG1 HG1 BOND CG2 HG21 BOND CG2 HG22 BOND CG2 HG23 BOND O C DONOR HN N DONOR HG1 OG1 ACCEPTOR OG1 CB ACCEPTOR O C IC -C CA *N HN 1.3471 124.1200 180.0000 114.2600 0.9995 IC -C N CA C 1.3471 124.1200 180.0000 106.0900 1.5162 IC N CA C +N 1.4607 106.0900 180.0000 117.6900 1.3449 IC +N CA *C O 1.3449 117.6900 180.0000 120.3000 1.2294 IC CA C +N +CA 1.5162 117.6900 180.0000 124.6600 1.4525 IC N C *CA CB 1.4607 106.0900 126.4600 112.7400 1.5693 IC N C *CA HA 1.4607 106.0900 -114.9200 106.5300 1.0817 IC N CA CB OG1 1.4607 114.8100 180.0000 112.1600 1.4252 IC OG1 CA *CB HB 1.4252 112.1600 116.3900 106.1100 1.1174 IC OG1 CA *CB CG2 1.4252 112.1600 -124.1300 115.9100 1.5324 IC CA CB OG1 HG1 1.5693 112.1600 -179.2800 105.4500 0.9633 IC CA CB CG2 HG21 1.5693 115.9100 -173.6500 110.8500 1.1104 IC HG21 CB *CG2 HG22 1.1104 110.8500 119.5100 110.4100 1.1109 IC HG21 CB *CG2 HG23 1.1104 110.8500 -120.3900 111.1100 1.1113 !!! PATCH FIRST NTHR LAST CTHR END !------------------------------------------------------------- RESI TRP ! 0.00 GROUP ATOM N TYPE= N CHARge= -0.4157 END ! 0 ! | HE3 ATOM HN TYPE= H CHARge= 0.2719 END ! 0 ! HN-N | ATOM CA TYPE= CT CHARge= -0.0275 END ! 0 ! | HB1 CE3 ATOM HA TYPE= H1 CHARge= 0.1123 END ! 0 ! | | / \\ ATOM CB TYPE= CT CHARge= -0.0050 END ! 0 ! HA-CA--CB---CG-----CD2 CZ3-HZ3 ATOM HB1 TYPE= HC CHARge= 0.0339 END ! 0 ! | | || || | ATOM HB2 TYPE= HC CHARge= 0.0339 END ! 0 ! | HB2 CD1 CE2 CH2-HH2 ATOM CG TYPE= CS CHARge= -0.1415 END ! 0 ! O=C / \ / \ // ATOM CD1 TYPE= CW CHARge= -0.1638 END ! ! | HD1 NE1 CZ2 ATOM HD1 TYPE= H4 CHARge= 0.2062 END ! 0 ! | | ATOM NE1 TYPE= NA CHARge= -0.3418 END ! 0 ! HE1 HZ2 ATOM HE1 TYPE= H CHARge= 0.3412 END ! 0 ATOM CE2 TYPE= CN CHARge= 0.1380 END ! 0 ATOM CZ2 TYPE= CA CHARge= -0.2601 END ! 0 ATOM HZ2 TYPE= HA CHARge= 0.1572 END ! ATOM CH2 TYPE= CA CHARge= -0.1134 END ! 0 ATOM HH2 TYPE= HA CHARge= 0.1417 END ! 0 ATOM CZ3 TYPE= CA CHARge= -0.1972 END ! 0 ATOM HZ3 TYPE= HA CHARge= 0.1447 END ! 0 ATOM CE3 TYPE= CA CHARge= -0.2387 END ! 0 ATOM HE3 TYPE= HA CHARge= 0.1700 END ! 0 ATOM CD2 TYPE= CB CHARge= 0.1243 END ! 0 ATOM C TYPE= C CHARge= 0.5973 END ! 0 ATOM O TYPE= O CHARge= -0.5679 END ! 0 BOND CB CA BOND CG CB BOND CD2 CG BOND NE1 CD1 BOND CZ2 CE2 BOND N HN BOND N CA BOND C CA BOND CZ3 CH2 BOND CD2 CE3 BOND NE1 CE2 BOND CA HA BOND CB HB1 BOND CB HB2 BOND CD1 HD1 BOND NE1 HE1 BOND CE3 HE3 BOND CZ2 HZ2 BOND CZ3 HZ3 BOND CH2 HH2 BOND O C BOND CD1 CG BOND CE2 CD2 BOND CZ3 CE3 BOND CH2 CZ2 IMPROPER CD1 CE2 NE1 HE1 IMPROPER CE2 CH2 CZ2 HZ2 IMPROPER CZ2 CZ3 CH2 HH2 IMPROPER CH2 CE3 CZ3 HZ3 IMPROPER CZ3 CD2 CE3 HE3 IMPROPER CG NE1 CD1 HD1 IMPROPER CD1 CD2 CG CB DONOR HN N DONOR HE1 NE1 ACCEPTOR O C IC -C CA *N HN 1.3482 123.5100 180.0000 115.0200 0.9972 IC -C N CA C 1.3482 123.5100 180.0000 107.6900 1.5202 IC N CA C +N 1.4507 107.6900 180.0000 117.5700 1.3505 IC +N CA *C O 1.3505 117.5700 180.0000 121.0800 1.2304 IC CA C +N +CA 1.5202 117.5700 180.0000 124.8800 1.4526 IC N C *CA CB 1.4507 107.6900 122.6800 111.2300 1.5560 IC N C *CA HA 1.4507 107.6900 -117.0200 106.9200 1.0835 IC N CA CB CG 1.4507 111.6800 180.0000 115.1400 1.5233 IC CG CA *CB HB1 1.5233 115.1400 119.1700 107.8400 1.1127 IC CG CA *CB HB2 1.5233 115.1400 -124.7300 109.8700 1.1118 IC CA CB CG CD2 1.5560 115.1400 90.0000 123.9500 1.4407 IC CD2 CB *CG CD1 1.4407 123.9500 -172.8100 129.1800 1.3679 IC CD1 CG CD2 CE2 1.3679 106.5700 -0.0800 106.6500 1.4126 IC CG CD2 CE2 NE1 1.4407 106.6500 0.1400 107.8700 1.3746 IC CE2 CG *CD2 CE3 1.4126 106.6500 179.2100 132.5400 1.4011 IC CE2 CD2 CE3 CZ3 1.4126 120.8000 -0.2000 118.1600 1.4017 IC CD2 CE3 CZ3 CH2 1.4011 118.1600 0.1000 120.9700 1.4019 IC CE3 CZ3 CH2 CZ2 1.4017 120.9700 0.0100 120.8700 1.4030 IC CZ3 CD2 *CE3 HE3 1.4017 118.1600 -179.6200 121.8400 1.0815 IC CH2 CE3 *CZ3 HZ3 1.4019 120.9700 -179.8200 119.4500 1.0811 IC CZ2 CZ3 *CH2 HH2 1.4030 120.8700 -179.9200 119.5700 1.0811 IC CE2 CH2 *CZ2 HZ2 1.3939 118.4200 179.8700 120.0800 1.0790 IC CD1 CE2 *NE1 HE1 1.3752 108.8100 177.7800 124.6800 0.9767 IC CG NE1 *CD1 HD1 1.3679 110.1000 178.1000 125.4300 1.0820 !!! PATCH FIRST NTRP LAST CTRP END !------------------------------------------------------------- RESI TYR ! 0.00 GROUP ATOM N TYPE= N CHARge= -0.4157 END ! 0 ! | HD1 HE1 ATOM HN TYPE= H CHARge= 0.2719 END ! 0 ! HN-N | | ATOM CA TYPE= CT CHARge= -0.0014 END ! 0 ! | HB1 CD1--CE1 ATOM HA TYPE= H1 CHARge= 0.0876 END ! 0 ! | | // \\ ATOM CB TYPE= CT CHARge= -0.0152 END ! 0 ! HA-CA--CB--CG CZ--OH ATOM HB1 TYPE= HC CHARge= 0.0295 END ! 0 ! | | \ __ / \ ATOM HB2 TYPE= HC CHARge= 0.0295 END ! 0 ! | HB2 CD2--CE2 HH ATOM CG TYPE= CA CHARge= -0.0011 END ! 0 ! O=C | | ATOM CD1 TYPE= CA CHARge= -0.1906 END ! 0 ! | HD2 HE2 ATOM HD1 TYPE= HA CHARge= 0.1699 END ! 0 ATOM CE1 TYPE= CA CHARge= -0.2341 END ! 0 ATOM HE1 TYPE= HA CHARge= 0.1656 END ! 0 ATOM CZ TYPE= C CHARge= 0.3226 END ! 0 ATOM OH TYPE= OH CHARge= -0.5579 END ! 0 ATOM HH TYPE= HO CHARge= 0.3992 END ! 0 ATOM CE2 TYPE= CA CHARge= -0.2341 END ! 0 ATOM HE2 TYPE= HA CHARge= 0.1656 END ! 0 ATOM CD2 TYPE= CA CHARge= -0.1906 END ! 0 ATOM HD2 TYPE= HA CHARge= 0.1699 END ! 0 ATOM C TYPE= C CHARge= 0.5973 END ! 0 ATOM O TYPE= O CHARge= -0.5679 END ! 0 BOND CB CA BOND CG CB BOND CD2 CG BOND CE1 CD1 BOND CZ CE2 BOND OH CZ BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB1 BOND CB HB2 BOND CD1 HD1 BOND CD2 HD2 BOND CE1 HE1 BOND CE2 HE2 BOND OH HH BOND O C BOND CD1 CG BOND CE1 CZ BOND CE2 CD2 IMPROPER CG CE2 CD2 HD2 !IMPROPER CD2 CZ CE2 HE2 IMPROPER CZ CD2 CE2 HE2 IMPROPER CD1 CZ CE1 HE1 IMPROPER CG CE1 CD1 HD1 IMPROPER CD1 CD2 CG CB IMPROPER CE1 CE2 CZ OH DONOR HN N DONOR HH OH ACCEPTOR OH CZ ACCEPTOR O C IC -C CA *N HN 1.3476 123.8100 180.0000 114.5400 0.9986 IC -C N CA C 1.3476 123.8100 180.0000 106.5200 1.5232 IC N CA C +N 1.4501 106.5200 180.0000 117.3300 1.3484 IC +N CA *C O 1.3484 117.3300 180.0000 120.6700 1.2287 IC CA C +N +CA 1.5232 117.3300 180.0000 124.3100 1.4513 IC N C *CA CB 1.4501 106.5200 122.2700 112.3400 1.5606 IC N C *CA HA 1.4501 106.5200 -116.0400 107.1500 1.0833 IC N CA CB CG 1.4501 111.4300 180.0000 112.9400 1.5113 IC CG CA *CB HB1 1.5113 112.9400 118.8900 109.1200 1.1119 IC CG CA *CB HB2 1.5113 112.9400 -123.3600 110.7000 1.1115 IC CA CB CG CD1 1.5606 112.9400 90.0000 120.4900 1.4064 IC CD1 CB *CG CD2 1.4064 120.4900 -176.4600 120.4600 1.4068 IC CB CG CD1 CE1 1.5113 120.4900 -175.4900 120.4000 1.4026 IC CE1 CG *CD1 HD1 1.4026 120.4000 178.9400 119.8000 1.0814 IC CB CG CD2 CE2 1.5113 120.4600 175.3200 120.5600 1.4022 IC CE2 CG *CD2 HD2 1.4022 120.5600 -177.5700 119.9800 1.0813 IC CG CD1 CE1 CZ 1.4064 120.4000 -0.1900 120.0900 1.3978 IC CZ CD1 *CE1 HE1 1.3978 120.0900 179.6400 120.5800 1.0799 IC CZ CD2 *CE2 HE2 1.3979 119.9200 -178.6900 119.7600 1.0798 IC CE1 CE2 *CZ OH 1.3978 120.0500 -178.9800 120.2500 1.4063 IC CE1 CZ OH HH 1.3978 119.6800 175.4500 107.4700 0.9594 !!! PATCH FIRST NTYR LAST CTYR END !------------------------------------------------------------- RESI VAL ! 0.00 GROUP ATOM N TYPE= N CHARge= -0.4157 END ! 70 ! | HG11 HG12 ATOM HN TYPE= H CHARge= 0.2719 END ! 90 ! HN-N | / ATOM CA TYPE= CT CHARge= -0.0875 END ! 50 ! | CG1--HG13 ATOM HA TYPE= H1 CHARge= 0.0969 END ! 90 ! | / ATOM CB TYPE= CT CHARge= 0.2985 END ! 50 ! HA-CA--CB-HB ATOM HB TYPE= HC CHARge= -0.0297 END ! 70 ! | \ ATOM CG1 TYPE= CT CHARge= -0.3192 END ! 20 ! | CG2--HG21 ATOM HG11 TYPE= HC CHARge= 0.0791 END ! 10 ! O=C / \ ATOM HG12 TYPE= HC CHARge= 0.0791 END ! 10 ! | HG21 HG22 ATOM HG13 TYPE= HC CHARge= 0.0791 END ! 10 ATOM CG2 TYPE= CT CHARge= -0.3192 END ! 20 ATOM HG21 TYPE= HC CHARge= 0.0791 END ! 10 ATOM HG22 TYPE= HC CHARge= 0.0791 END ! 10 ATOM HG23 TYPE= HC CHARge= 0.0791 END ! 10 ATOM C TYPE= C CHARge= 0.5973 END ! 30 ATOM O TYPE= O CHARge= -0.5679 END ! 90 BOND CB CA BOND CG1 CB BOND CG2 CB BOND N HN BOND N CA BOND C CA BOND CA HA BOND CB HB BOND CG1 HG11 BOND CG1 HG12 BOND CG1 HG13 BOND CG2 HG21 BOND CG2 HG22 BOND CG2 HG23 BOND O C DONOR HN N ACCEPTOR O C IC -C CA *N HN 1.3482 124.5700 180.0000 114.4100 0.9966 IC -C N CA C 1.3482 124.5700 180.0000 105.5400 1.5180 IC N CA C +N 1.4570 105.5400 180.0000 117.8300 1.3471 IC +N CA *C O 1.3471 117.8300 180.0000 120.7000 1.2297 IC CA C +N +CA 1.5180 117.8300 180.0000 124.0800 1.4471 IC N C *CA CB 1.4570 105.5400 122.9500 111.2300 1.5660 IC N C *CA HA 1.4570 105.5400 -117.2400 107.4600 1.0828 IC N CA CB CG1 1.4570 113.0500 180.0000 113.9700 1.5441 IC CG1 CA *CB CG2 1.5441 113.9700 123.9900 112.1700 1.5414 IC CG1 CA *CB HB 1.5441 113.9700 -119.1700 107.5700 1.1178 IC CA CB CG1 HG11 1.5660 113.9700 177.8300 110.3000 1.1114 IC HG11 CB *CG1 HG12 1.1114 110.3000 119.2500 111.6700 1.1097 IC HG11 CB *CG1 HG13 1.1114 110.3000 -119.4900 110.7000 1.1110 IC CA CB CG2 HG21 1.5660 112.1700 -177.7800 110.7100 1.1108 IC HG21 CB *CG2 HG22 1.1108 110.7100 120.0800 110.5600 1.1115 IC HG21 CB *CG2 HG23 1.1108 110.7100 -119.5500 111.2300 1.1098 !!! PATCH FIRST NVAL LAST CVAL END !------------------------------------------------------------- RESI ACE ! 0.00 ! acetylated N-terminus GROUP ! ATOM HY1 TYPE= HC CHARge= 0.1123 END ! ! HY1 HY2 HY3 ATOM CAY TYPE= CT CHARge= -0.3662 END ! ! \ | / ATOM HY2 TYPE= HC CHARge= 0.1123 END ! ! CAY ATOM HY3 TYPE= HC CHARge= 0.1123 END ! ! | ATOM C TYPE= C CHARge= 0.5972 END ! ! C=O ATOM O TYPE= O CHARge= -0.5679 END ! ! | BOND C CAY BOND CAY HY1 BOND CAY HY2 BOND CAY HY3 BOND O C ACCEPTOR O C IC C N CA C 0.0000 0.0000 -60.0000 0.0000 0.0000 IC C CA *N HN 0.0000 0.0000 180.0000 0.0000 0.0000 IC CAY C N CA 0.0000 0.0000 180.0000 0.0000 0.0000 IC N CAY *C O 0.0000 0.0000 180.0000 0.0000 0.0000 IC O C CAY HY1 0.0000 0.0000 180.0000 0.0000 0.0000 IC O C CAY HY2 0.0000 0.0000 60.0000 0.0000 0.0000 IC O C CAY HY3 0.0000 0.0000 -60.0000 0.0000 0.0000 !!! PATCH FIRST NONE LAST NONE END !------------------------------------------------------------- RESI NME ! 0.00 ! N-Methylamide C-terminus GROUP ATOM N TYPE= N CHARge= -0.4157 END ! ! | ATOM HN TYPE= H CHARge= 0.2719 END ! ! N-HN ATOM CAT TYPE= CT CHARge= -0.1490 END ! ! | ATOM HT1 TYPE= H1 CHARge= 0.0976 END ! ! HT1-CAT-HT3 ATOM HT2 TYPE= H1 CHARge= 0.0976 END ! ! | ATOM HT3 TYPE= H1 CHARge= 0.0976 END ! ! HT2 BOND N HN BOND N CAT BOND CAT HT1 BOND CAT HT2 BOND CAT HT3 DONOR HN N IC N CA -C -O 0.0000 0.0000 180.0000 0.0000 0.0000 IC -C CAT *N HN 0.0000 0.0000 180.0000 0.0000 0.0000 IC C N CAT HT1 0.0000 0.0000 60.0000 0.0000 0.0000 IC C N CAT HT2 0.0000 0.0000 180.0000 0.0000 0.0000 IC C N CAT HT3 0.0000 0.0000 -60.0000 0.0000 0.0000 !!! PATCH FIRST NONE LAST NONE END !------------------------------------------------------------- RESI WAT ! 0.00 ! TIPS3P WATER MODEL ! GENERATE USING NOANGLE NODIHEDRAL GROUP ATOM OH2 TYPE= OW CHARge= -0.8340 END ! ATOM H1 TYPE= HW CHARge= 0.4170 END ! ATOM H2 TYPE= HW CHARge= 0.4170 END ! BOND OH2 H1 BOND OH2 H2 BOND H1 H2 ANGLE H1 OH2 H2 ! REQUIRED !!! PATCHING FIRS NONE LAST NONE END !------------------------------------------------------------- ! ! Definition of patch residues ! { PRES NALA ! 1.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.1414 END ! 40 ! ADD ATOM HT1 TYPE= H CHARge= 0.1997 END ! 70 ! HT2 ADD ATOM HT2 TYPE= H CHARge= 0.1997 END ! 70 ! |(+) ADD ATOM HT3 TYPE= H CHARge= 0.1997 END ! 70 ! HT1-N-HT3 MODIFY ATOM CA TYPE= CT CHARge= 0.0962 END ! 20 ! | HB1 MODIFY ATOM HA TYPE= HP CHARge= 0.0889 END ! 90 ! | / MODIFY ATOM CB TYPE= CT CHARge= -0.0597 END ! 70 ! HA-CA--CB-HB2 ALANINE MODIFY ATOM HB1 TYPE= HC CHARge= 0.0300 END ! 00 ! | \ MODIFY ATOM HB2 TYPE= HC CHARge= 0.0300 END ! 00 ! | HB2 MODIFY ATOM HB3 TYPE= HC CHARge= 0.0300 END ! 00 ! O=C MODIFY ATOM C TYPE= C CHARge= 0.6163 END ! 30 ! | MODIFY ATOM O TYPE= O CHARge= -0.5722 END ! 20 ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- } PRES CALA ! -1.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.3821 END ! 0 ! | MODIFY ATOM HN TYPE= H CHARge= 0.2681 END ! 0 ! HN-N MODIFY ATOM CA TYPE= CT CHARge= -0.1747 END ! 0 ! | HB1 MODIFY ATOM HA TYPE= H1 CHARge= 0.1067 END ! 0 ! | / MODIFY ATOM CB TYPE= CT CHARge= -0.2093 END ! 0 ! HA-CA--CB-HB2 ALANINE MODIFY ATOM HB1 TYPE= HC CHARge= 0.0764 END ! 0 ! | \ MODIFY ATOM HB2 TYPE= HC CHARge= 0.0764 END ! 0 ! | HB2 MODIFY ATOM HB3 TYPE= HC CHARge= 0.0764 END ! 0 ! OT1=C MODIFY ATOM C TYPE= C CHARge= 0.7731 END ! 0 ! | ADD ATOM OT1 TYPE= O2 CHARge= -0.8055 END ! 0 ! OT2 ADD ATOM OT2 TYPE= O2 CHARge= -0.8055 END ! 0 ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT2 C OT1 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- { PRES NARG ! 2.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.1305 END ! ADD ATOM HT1 TYPE= H CHARge= 0.2083 END ! ADD ATOM HT2 TYPE= H CHARge= 0.2083 END ! ! HT2 ADD ATOM HT3 TYPE= H CHARge= 0.2083 END ! ! |(+) HH11 MODIFY ATOM CA TYPE= CT CHARge= -0.0223 END ! ! HT1-N-HT3 | MODIFY ATOM HA TYPE= HP CHARge= 0.1242 END ! ! | HB1 HG1 HD1 HE NH1-HH12 MODIFY ATOM CB TYPE= CT CHARge= 0.0118 END ! ! | | | | | //(+) MODIFY ATOM HB1 TYPE= HC CHARge= 0.0226 END ! ! HA-CA--CB--CG--CD--NE--CZ MODIFY ATOM HB2 TYPE= HC CHARge= 0.0226 END ! ! | | | | \ MODIFY ATOM CG TYPE= CT CHARge= 0.0236 END ! ! | HB2 HG2 HD2 NH2-HH22 MODIFY ATOM HG1 TYPE= HC CHARge= 0.0309 END ! ! O=C | MODIFY ATOM HG2 TYPE= HC CHARge= 0.0309 END ! ! | HH21 MODIFY ATOM CD TYPE= CT CHARge= 0.0935 END ! MODIFY ATOM HD1 TYPE= H1 CHARge= 0.0527 END ! MODIFY ATOM HD2 TYPE= H1 CHARge= 0.0527 END ! MODIFY ATOM NE TYPE= N2 CHARge= -0.5650 END ! MODIFY ATOM HE TYPE= H CHARge= 0.3592 END ! MODIFY ATOM CZ TYPE= CA CHARge= 0.8281 END ! MODIFY ATOM NH1 TYPE= N2 CHARge= -0.8693 END ! MODIFY ATOM HH11 TYPE= H CHARge= 0.4494 END ! MODIFY ATOM HH12 TYPE= H CHARge= 0.4494 END ! MODIFY ATOM NH2 TYPE= N2 CHARge= -0.8693 END ! MODIFY ATOM HH21 TYPE= H CHARge= 0.4494 END ! MODIFY ATOM HH22 TYPE= H CHARge= 0.4494 END ! MODIFY ATOM C TYPE= C CHARge= 0.7214 END ! MODIFY ATOM O TYPE= O CHARge= -0.6013 END ! ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES CARG ! 0.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.3481 END ! ! | HH11 MODIFY ATOM HN TYPE= H CHARge= 0.2764 END ! ! HN-N | MODIFY ATOM CA TYPE= CT CHARge= -0.3068 END ! ! | HB1 HG1 HD1 HE NH1-HH12 MODIFY ATOM HA TYPE= H1 CHARge= 0.1447 END ! ! | | | | | //(+) MODIFY ATOM CB TYPE= CT CHARge= -0.0374 END ! ! HA-CA--CB--CG--CD--NE--CZ MODIFY ATOM HB1 TYPE= HC CHARge= 0.0371 END ! ! | | | | \ MODIFY ATOM HB2 TYPE= HC CHARge= 0.0371 END ! ! | HB2 HG2 HD2 NH2-HH22 MODIFY ATOM CG TYPE= CT CHARge= 0.0744 END ! ! OT1=C | MODIFY ATOM HG1 TYPE= HC CHARge= 0.0185 END ! ! | HH21 MODIFY ATOM HG2 TYPE= HC CHARge= 0.0185 END ! ! OT2 MODIFY ATOM CD TYPE= CT CHARge= 0.1114 END ! MODIFY ATOM HD1 TYPE= H1 CHARge= 0.0468 END ! MODIFY ATOM HD2 TYPE= H1 CHARge= 0.0468 END ! MODIFY ATOM NE TYPE= N2 CHARge= -0.5564 END ! MODIFY ATOM HE TYPE= H CHARge= 0.3479 END ! MODIFY ATOM CZ TYPE= CA CHARge= 0.8368 END ! MODIFY ATOM NH1 TYPE= N2 CHARge= -0.8737 END ! MODIFY ATOM HH11 TYPE= H CHARge= 0.4493 END ! MODIFY ATOM HH12 TYPE= H CHARge= 0.4493 END ! MODIFY ATOM NH2 TYPE= N2 CHARge= -0.8737 END ! MODIFY ATOM HH21 TYPE= H CHARge= 0.4493 END ! MODIFY ATOM HH22 TYPE= H CHARge= 0.4493 END ! MODIFY ATOM C TYPE= C CHARge= 0.8557 END ! ADD ATOM OT1 TYPE= O2 CHARge= -0.8266 END ! ADD ATOM OT2 TYPE= O2 CHARge= -0.8266 END ! ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT2 C OT1 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- } PRES NASN ! 1.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.1801 END ! ADD ATOM HT1 TYPE= H CHARge= 0.1921 END ! ADD ATOM HT2 TYPE= H CHARge= 0.1921 END ! ADD ATOM HT3 TYPE= H CHARge= 0.1921 END ! MODIFY ATOM CA TYPE= CT CHARge= 0.0368 END ! MODIFY ATOM HA TYPE= HP CHARge= 0.1231 END ! MODIFY ATOM CB TYPE= CT CHARge= -0.0283 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.0515 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.0515 END ! MODIFY ATOM CG TYPE= C CHARge= 0.5833 END ! MODIFY ATOM OD1 TYPE= O CHARge= -0.5744 END ! MODIFY ATOM ND2 TYPE= N CHARge= -0.8634 END ! MODIFY ATOM HD21 TYPE= H CHARge= 0.4097 END ! MODIFY ATOM HD22 TYPE= H CHARge= 0.4097 END ! MODIFY ATOM C TYPE= C CHARge= 0.6163 END ! MODIFY ATOM O TYPE= O CHARge= -0.5722 END ! ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES CASN ! -1.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.3821 END ! 0 MODIFY ATOM HN TYPE= H CHARge= 0.2681 END ! 0 MODIFY ATOM CA TYPE= CT CHARge= -0.2080 END ! 0 MODIFY ATOM HA TYPE= H1 CHARge= 0.1358 END ! 0 MODIFY ATOM CB TYPE= CT CHARge= -0.2299 END ! 0 MODIFY ATOM HB1 TYPE= HC CHARge= 0.1023 END ! 0 MODIFY ATOM HB2 TYPE= HC CHARge= 0.1023 END ! 0 MODIFY ATOM CG TYPE= C CHARge= 0.7153 END ! 0 MODIFY ATOM OD1 TYPE= O CHARge= -0.6010 END ! 0 MODIFY ATOM ND2 TYPE= N CHARge= -0.9084 END ! 0 MODIFY ATOM HD21 TYPE= H CHARge= 0.4150 END ! 0 MODIFY ATOM HD22 TYPE= H CHARge= 0.4150 END ! 0 MODIFY ATOM C TYPE= C CHARge= 0.8050 END ! 0 ADD ATOM OT1 TYPE= O2 CHARge= -0.8147 END ! 0 ADD ATOM OT2 TYPE= O2 CHARge= -0.8147 END ! ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT2 C OT1 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- { PRES NASP ! 0.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.0782 END ! 0 ADD ATOM HT1 TYPE= H CHARge= 0.2200 END ! ADD ATOM HT2 TYPE= H CHARge= 0.2200 END ! ADD ATOM HT3 TYPE= H CHARge= 0.2200 END ! MODIFY ATOM CA TYPE= CT CHARge= 0.0292 END ! MODIFY ATOM HA TYPE= HP CHARge= 0.1141 END ! MODIFY ATOM CB TYPE= CT CHARge= -0.0235 END ! MODIFY ATOM HB1 TYPE= HC CHARge= -0.0169 END ! MODIFY ATOM HB2 TYPE= HC CHARge= -0.0169 END ! MODIFY ATOM CG TYPE= C CHARge= 0.8194 END ! MODIFY ATOM OD1 TYPE= O2 CHARge= -0.8084 END ! MODIFY ATOM OD2 TYPE= O2 CHARge= -0.8084 END ! MODIFY ATOM C TYPE= C CHARge= 0.5621 END ! MODIFY ATOM O TYPE= O CHARge= -0.5889 END ! ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- } PRES CASP ! -2.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.5192 END ! MODIFY ATOM HN TYPE= H CHARge= 0.3055 END ! MODIFY ATOM CA TYPE= CT CHARge= -0.1817 END ! MODIFY ATOM HA TYPE= H1 CHARge= 0.1046 END ! MODIFY ATOM CB TYPE= CT CHARge= -0.0677 END ! MODIFY ATOM HB1 TYPE= HC CHARge= -0.0212 END ! MODIFY ATOM HB2 TYPE= HC CHARge= -0.0212 END ! MODIFY ATOM CG TYPE= C CHARge= 0.8851 END ! MODIFY ATOM OD1 TYPE= O2 CHARge= -0.8162 END ! MODIFY ATOM OD2 TYPE= O2 CHARge= -0.8162 END ! MODIFY ATOM C TYPE= C CHARge= 0.7256 END ! ADD ATOM OT1 TYPE= O2 CHARge= -0.7887 END ! ADD ATOM OT2 TYPE= O2 CHARge= -0.7887 END ! ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT2 C OT1 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- { PRES NCYS ! 1.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.1325 END ! 0 ADD ATOM HT1 TYPE= H CHARge= 0.2023 END ! ADD ATOM HT2 TYPE= H CHARge= 0.2023 END ! ADD ATOM HT3 TYPE= H CHARge= 0.2023 END ! MODIFY ATOM CA TYPE= CT CHARge= 0.0927 END ! MODIFY ATOM HA TYPE= HP CHARge= 0.1411 END ! MODIFY ATOM CB TYPE= CT CHARge= -0.1195 END ! MODIFY ATOM HB1 TYPE= H1 CHARge= 0.1188 END ! MODIFY ATOM HB2 TYPE= H1 CHARge= 0.1188 END ! MODIFY ATOM SG TYPE= SH CHARge= -0.3298 END ! MODIFY ATOM HG1 TYPE= HS CHARge= 0.1975 END ! MODIFY ATOM C TYPE= C CHARge= 0.6123 END ! MODIFY ATOM O TYPE= O CHARge= -0.5713 END ! ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES CCYS ! -1.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.3821 END ! 0 MODIFY ATOM HN TYPE= H CHARge= 0.2681 END ! 0 MODIFY ATOM CA TYPE= CT CHARge= -0.1635 END ! 0 MODIFY ATOM HA TYPE= H1 CHARge= 0.1396 END ! 0 MODIFY ATOM CB TYPE= CT CHARge= -0.1996 END ! 0 MODIFY ATOM HB1 TYPE= H1 CHARge= 0.1437 END ! 0 MODIFY ATOM HB2 TYPE= H1 CHARge= 0.1437 END ! 0 MODIFY ATOM SG TYPE= SH CHARge= -0.3102 END ! 0 MODIFY ATOM HG1 TYPE= HS CHARge= 0.2068 END ! 0 MODIFY ATOM C TYPE= C CHARge= 0.7497 END ! 0 ADD ATOM OT1 TYPE= O2 CHARge= -0.7981 END ! 0 ADD ATOM OT2 TYPE= O2 CHARge= -0.7981 END ! 0 ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT2 C OT1 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES NCYX ! 1.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.2069 END ! 0 ADD ATOM HT1 TYPE= H CHARge= 0.1815 END ! ADD ATOM HT2 TYPE= H CHARge= 0.1815 END ! ADD ATOM HT3 TYPE= H CHARge= 0.1815 END ! MODIFY ATOM CA TYPE= CT CHARge= 0.1055 END ! MODIFY ATOM HA TYPE= HP CHARge= 0.0922 END ! MODIFY ATOM CB TYPE= CT CHARge= -0.0277 END ! MODIFY ATOM HB1 TYPE= H1 CHARge= 0.0680 END ! MODIFY ATOM HB2 TYPE= H1 CHARge= 0.0680 END ! MODIFY ATOM SG TYPE= SH CHARge= -0.0984 END ! MODIFY ATOM C TYPE= C CHARge= 0.6123 END ! MODIFY ATOM O TYPE= O CHARge= -0.5713 END ! ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES CCYX ! -1.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.3821 END ! MODIFY ATOM HN TYPE= H CHARge= 0.2681 END ! MODIFY ATOM CA TYPE= CT CHARge= -0.1318 END ! MODIFY ATOM HA TYPE= H1 CHARge= 0.0938 END ! MODIFY ATOM CB TYPE= CT CHARge= -0.1943 END ! MODIFY ATOM HB1 TYPE= H1 CHARge= 0.1228 END ! MODIFY ATOM HB2 TYPE= H1 CHARge= 0.1228 END ! MODIFY ATOM SG TYPE= SH CHARge= -0.0529 END ! MODIFY ATOM C TYPE= C CHARge= 0.7618 END ! ADD ATOM OT1 TYPE= O2 CHARge= -0.8041 END ! ADD ATOM OT2 TYPE= O2 CHARge= -0.8041 END ! ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT2 C OT1 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES NGLN ! +1.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.1493 END ! 30 ADD ATOM HT1 TYPE= H CHARge= 0.1996 END ! ADD ATOM HT2 TYPE= H CHARge= 0.1996 END ! ADD ATOM HT3 TYPE= H CHARge= 0.1996 END ! MODIFY ATOM CA TYPE= CT CHARge= 0.0536 END ! MODIFY ATOM HA TYPE= HP CHARge= 0.1015 END ! MODIFY ATOM CB TYPE= CT CHARge= 0.0651 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.0050 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.0050 END ! MODIFY ATOM CG TYPE= CT CHARge= -0.0903 END ! MODIFY ATOM HG1 TYPE= HC CHARge= 0.0331 END ! MODIFY ATOM HG2 TYPE= HC CHARge= 0.0331 END ! MODIFY ATOM CD TYPE= C CHARge= 0.7354 END ! MODIFY ATOM OE1 TYPE= O CHARge= -0.6133 END ! MODIFY ATOM NE2 TYPE= N CHARge= -1.0031 END ! MODIFY ATOM HE21 TYPE= H CHARge= 0.4429 END ! MODIFY ATOM HE22 TYPE= H CHARge= 0.4429 END ! MODIFY ATOM C TYPE= C CHARge= 0.6123 END ! MODIFY ATOM O TYPE= O CHARge= -0.5713 END ! ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES CGLN ! -1.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.3821 END ! 0 MODIFY ATOM HN TYPE= H CHARge= 0.2681 END ! MODIFY ATOM CA TYPE= CT CHARge= -0.2248 END ! MODIFY ATOM HA TYPE= H1 CHARge= 0.1232 END ! MODIFY ATOM CB TYPE= CT CHARge= -0.0664 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.0452 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.0452 END ! MODIFY ATOM CG TYPE= CT CHARge= -0.0210 END ! MODIFY ATOM HG1 TYPE= HC CHARge= 0.0203 END ! MODIFY ATOM HG2 TYPE= HC CHARge= 0.0203 END ! MODIFY ATOM CD TYPE= C CHARge= 0.7093 END ! MODIFY ATOM OE1 TYPE= O CHARge= -0.6098 END ! MODIFY ATOM NE2 TYPE= N CHARge= -0.9574 END ! MODIFY ATOM HE21 TYPE= H CHARge= 0.4304 END ! MODIFY ATOM HE22 TYPE= H CHARge= 0.4304 END ! MODIFY ATOM C TYPE= C CHARge= 0.7775 END ! ADD ATOM OT1 TYPE= O2 CHARge= -0.8042 END ! ADD ATOM OT2 TYPE= O2 CHARge= -0.8042 END ! ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT2 C OT1 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES NGLU ! 0.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.0017 END ! 0 ADD ATOM HT1 TYPE= H CHARge= 0.2391 END ! ADD ATOM HT2 TYPE= H CHARge= 0.2391 END ! ADD ATOM HT3 TYPE= H CHARge= 0.2391 END ! MODIFY ATOM CA TYPE= CT CHARge= 0.0588 END ! MODIFY ATOM HA TYPE= HP CHARge= 0.1202 END ! MODIFY ATOM CB TYPE= CT CHARge= 0.0909 END ! MODIFY ATOM HB1 TYPE= HC CHARge= -0.0232 END ! MODIFY ATOM HB2 TYPE= HC CHARge= -0.0232 END ! MODIFY ATOM CG TYPE= CT CHARge= -0.0236 END ! MODIFY ATOM HG1 TYPE= HC CHARge= -0.0315 END ! MODIFY ATOM HG2 TYPE= HC CHARge= -0.0315 END ! MODIFY ATOM CD TYPE= C CHARge= 0.8087 END ! MODIFY ATOM OE1 TYPE= O2 CHARge= -0.8189 END ! MODIFY ATOM OE2 TYPE= O2 CHARge= -0.8189 END ! MODIFY ATOM C TYPE= C CHARge= 0.5621 END ! MODIFY ATOM O TYPE= O CHARge= -0.5889 END ! ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES CGLU ! -2.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.5192 END ! MODIFY ATOM HN TYPE= H CHARge= 0.3055 END ! MODIFY ATOM CA TYPE= CT CHARge= -0.2059 END ! MODIFY ATOM HA TYPE= H1 CHARge= 0.1399 END ! MODIFY ATOM CB TYPE= CT CHARge= 0.0071 END ! MODIFY ATOM HB1 TYPE= HC CHARge= -0.0078 END ! MODIFY ATOM HB2 TYPE= HC CHARge= -0.0078 END ! MODIFY ATOM CG TYPE= CT CHARge= 0.0675 END ! MODIFY ATOM HG1 TYPE= HC CHARge= -0.0548 END ! MODIFY ATOM HG2 TYPE= HC CHARge= -0.0548 END ! MODIFY ATOM CD TYPE= C CHARge= 0.8183 END ! MODIFY ATOM OE1 TYPE= O2 CHARge= -0.8220 END ! MODIFY ATOM OE2 TYPE= O2 CHARge= -0.8220 END ! MODIFY ATOM C TYPE= C CHARge= 0.7420 END ! ADD ATOM OT1 TYPE= O2 CHARge= -0.7930 END ! ADD ATOM OT2 TYPE= O2 CHARge= -0.7930 END ! ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT2 C OT1 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES NGLY ! 1.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.2943 END ! ADD ATOM HT1 TYPE= H CHARge= 0.1642 END ! ADD ATOM HT2 TYPE= H CHARge= 0.1642 END ! ADD ATOM HT3 TYPE= H CHARge= 0.1642 END ! MODIFY ATOM CA TYPE= CT CHARge= -0.0100 END ! MODIFY ATOM HA1 TYPE= HP CHARge= 0.0895 END ! MODIFY ATOM HA2 TYPE= HP CHARge= 0.0895 END ! MODIFY ATOM C TYPE= C CHARge= 0.6163 END ! MODIFY ATOM O TYPE= O CHARge= -0.5722 END ! ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES CGLY ! -1.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.3821 END ! MODIFY ATOM HN TYPE= H CHARge= 0.2681 END ! MODIFY ATOM CA TYPE= CT CHARge= -0.2493 END ! MODIFY ATOM HA1 TYPE= H1 CHARge= 0.1056 END ! MODIFY ATOM HA2 TYPE= H1 CHARge= 0.1056 END ! MODIFY ATOM C TYPE= C CHARge= 0.7231 END ! ADD ATOM OT1 TYPE= O2 CHARge= -0.7855 END ! ADD ATOM OT2 TYPE= O2 CHARge= -0.7855 END ! ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT2 C OT1 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES NHID ! 1.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.1542 END ! ADD ATOM HT1 TYPE= H CHARge= 0.1963 END ! ADD ATOM HT2 TYPE= H CHARge= 0.1963 END ! ADD ATOM HT3 TYPE= H CHARge= 0.1963 END ! MODIFY ATOM CA TYPE= CT CHARge= 0.0964 END ! MODIFY ATOM HA TYPE= HP CHARge= 0.0958 END ! MODIFY ATOM ND1 TYPE= NA CHARge= -0.3819 END ! MODIFY ATOM HD1 TYPE= H CHARge= 0.3632 END ! MODIFY ATOM CG TYPE= CC CHARge= -0.0399 END ! MODIFY ATOM CB TYPE= CT CHARge= 0.0259 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.0209 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.0209 END ! MODIFY ATOM NE2 TYPE= NB CHARge= -0.5711 END ! MODIFY ATOM CD2 TYPE= CV CHARge= 0.1046 END ! MODIFY ATOM HD2 TYPE= H4 CHARge= 0.1299 END ! MODIFY ATOM CE1 TYPE= CR CHARge= 0.2127 END ! MODIFY ATOM HE1 TYPE= H5 CHARge= 0.1385 END ! MODIFY ATOM C TYPE= C CHARge= 0.6123 END ! MODIFY ATOM O TYPE= O CHARge= -0.5713 END ! ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES CHID ! -1.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.3821 END ! MODIFY ATOM HN TYPE= H CHARge= 0.2681 END ! MODIFY ATOM CA TYPE= CT CHARge= -0.1739 END ! MODIFY ATOM HA TYPE= H1 CHARge= 0.1100 END ! MODIFY ATOM ND1 TYPE= NA CHARge= -0.3892 END ! MODIFY ATOM HD1 TYPE= H CHARge= 0.3755 END ! MODIFY ATOM CG TYPE= CC CHARge= 0.0293 END ! MODIFY ATOM CB TYPE= CT CHARge= -0.1046 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.0565 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.0565 END ! MODIFY ATOM NE2 TYPE= NB CHARge= -0.5629 END ! MODIFY ATOM CD2 TYPE= CV CHARge= 0.1001 END ! MODIFY ATOM HD2 TYPE= H4 CHARge= 0.1241 END ! MODIFY ATOM CE1 TYPE= CR CHARge= 0.1925 END ! MODIFY ATOM HE1 TYPE= H5 CHARge= 0.1418 END ! MODIFY ATOM C TYPE= C CHARge= 0.7615 END ! ADD ATOM OT1 TYPE= O2 CHARge= -0.8016 END ! ADD ATOM OT2 TYPE= O2 CHARge= -0.8016 END ! ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT2 C OT1 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES NHIE ! 1.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.1472 END ! ADD ATOM HT1 TYPE= H CHARge= 0.2016 END ! ADD ATOM HT2 TYPE= H CHARge= 0.2016 END ! ADD ATOM HT3 TYPE= H CHARge= 0.2016 END ! MODIFY ATOM CA TYPE= CT CHARge= 0.0236 END ! MODIFY ATOM HA TYPE= HP CHARge= 0.1380 END ! MODIFY ATOM NE2 TYPE= NA CHARge= -0.2781 END ! MODIFY ATOM HE2 TYPE= H CHARge= 0.3324 END ! MODIFY ATOM CD2 TYPE= CW CHARge= -0.2349 END ! MODIFY ATOM HD2 TYPE= H4 CHARge= 0.1963 END ! MODIFY ATOM ND1 TYPE= NB CHARge= -0.5579 END ! MODIFY ATOM CG TYPE= CC CHARge= 0.1740 END ! MODIFY ATOM CE1 TYPE= CR CHARge= 0.1804 END ! MODIFY ATOM HE1 TYPE= H5 CHARge= 0.1397 END ! MODIFY ATOM CB TYPE= CT CHARge= 0.0489 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.0223 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.0223 END ! MODIFY ATOM C TYPE= C CHARge= 0.6123 END ! MODIFY ATOM O TYPE= O CHARge= -0.5713 END ! ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES CHIE ! -1.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.3821 END ! MODIFY ATOM HN TYPE= H CHARge= 0.2681 END ! MODIFY ATOM CA TYPE= CT CHARge= -0.2699 END ! MODIFY ATOM HA TYPE= H1 CHARge= 0.1650 END ! MODIFY ATOM NE2 TYPE= NA CHARge= -0.2670 END ! MODIFY ATOM HE2 TYPE= H CHARge= 0.3319 END ! MODIFY ATOM CD2 TYPE= CW CHARge= -0.2588 END ! MODIFY ATOM HD2 TYPE= H4 CHARge= 0.1957 END ! MODIFY ATOM ND1 TYPE= NB CHARge= -0.5517 END ! MODIFY ATOM CG TYPE= CC CHARge= 0.2724 END ! MODIFY ATOM CE1 TYPE= CR CHARge= 0.1558 END ! MODIFY ATOM HE1 TYPE= H5 CHARge= 0.1448 END ! MODIFY ATOM CB TYPE= CT CHARge= -0.1068 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.0620 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.0620 END ! MODIFY ATOM C TYPE= C CHARge= 0.7916 END ! ADD ATOM OT1 TYPE= O2 CHARge= -0.8065 END ! ADD ATOM OT2 TYPE= O2 CHARge= -0.8065 END ! ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT2 C OT1 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES NHIP ! 2.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.2560 END ! ADD ATOM HT1 TYPE= H CHARge= 0.1704 END ! ADD ATOM HT2 TYPE= H CHARge= 0.1704 END ! ADD ATOM HT3 TYPE= H CHARge= 0.1704 END ! MODIFY ATOM CA TYPE= CT CHARge= 0.0581 END ! MODIFY ATOM HA TYPE= HP CHARge= 0.1047 END ! MODIFY ATOM ND1 TYPE= NA CHARge= -0.1510 END ! MODIFY ATOM HD1 TYPE= H CHARge= 0.3821 END ! MODIFY ATOM NE2 TYPE= NA CHARge= -0.1739 END ! MODIFY ATOM HE2 TYPE= H CHARge= 0.3921 END ! MODIFY ATOM CE1 TYPE= CR CHARge= -0.0011 END ! MODIFY ATOM HE1 TYPE= H5 CHARge= 0.2645 END ! MODIFY ATOM CD2 TYPE= CW CHARge= -0.1433 END ! MODIFY ATOM HD2 TYPE= H4 CHARge= 0.2495 END ! MODIFY ATOM CG TYPE= CC CHARge= -0.0236 END ! MODIFY ATOM CB TYPE= CT CHARge= 0.0484 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.0531 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.0531 END ! MODIFY ATOM C TYPE= C CHARge= 0.7214 END ! MODIFY ATOM O TYPE= O CHARge= -0.6013 END ! ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES CHIP ! 0.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.3481 END ! MODIFY ATOM HN TYPE= H CHARge= 0.2764 END ! MODIFY ATOM CA TYPE= CT CHARge= -0.1445 END ! MODIFY ATOM HA TYPE= H1 CHARge= 0.1115 END ! MODIFY ATOM ND1 TYPE= NA CHARge= -0.1501 END ! MODIFY ATOM HD1 TYPE= H CHARge= 0.3883 END ! MODIFY ATOM NE2 TYPE= NA CHARge= -0.1683 END ! MODIFY ATOM HE2 TYPE= H CHARge= 0.3913 END ! MODIFY ATOM CE1 TYPE= CR CHARge= -0.0251 END ! MODIFY ATOM HE1 TYPE= H5 CHARge= 0.2694 END ! MODIFY ATOM CD2 TYPE= CW CHARge= -0.1256 END ! MODIFY ATOM HD2 TYPE= H4 CHARge= 0.2336 END ! MODIFY ATOM CG TYPE= CC CHARge= 0.0298 END ! MODIFY ATOM CB TYPE= CT CHARge= -0.0800 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.0868 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.0868 END ! MODIFY ATOM C TYPE= C CHARge= 0.8032 END ! ADD ATOM OT1 TYPE= O2 CHARge= -0.8177 END ! ADD ATOM OT2 TYPE= O2 CHARge= -0.8177 END ! ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT2 C OT1 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES NILE ! 1.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.0311 END ! 10 ADD ATOM HT1 TYPE= H CHARge= 0.2329 END ! 90 ADD ATOM HT2 TYPE= H CHARge= 0.2329 END ! 90 ADD ATOM HT3 TYPE= H CHARge= 0.2329 END ! 90 MODIFY ATOM CA TYPE= CT CHARge= 0.0257 END ! 70 MODIFY ATOM HA TYPE= HP CHARge= 0.1031 END ! 10 MODIFY ATOM CB TYPE= CT CHARge= 0.1885 END ! 50 MODIFY ATOM HB TYPE= HC CHARge= 0.0213 END ! 30 MODIFY ATOM CG2 TYPE= CT CHARge= -0.3720 END ! 00 MODIFY ATOM HG21 TYPE= HC CHARge= 0.0947 END ! 70 MODIFY ATOM HG22 TYPE= HC CHARge= 0.0947 END ! 70 MODIFY ATOM HG23 TYPE= HC CHARge= 0.0947 END ! 70 MODIFY ATOM CG1 TYPE= CT CHARge= -0.0387 END ! 70 MODIFY ATOM HG11 TYPE= HC CHARge= 0.0201 END ! 10 MODIFY ATOM HG12 TYPE= HC CHARge= 0.0201 END ! 10 MODIFY ATOM CD TYPE= CT CHARge= -0.0908 END ! 80 MODIFY ATOM HD1 TYPE= HC CHARge= 0.0226 END ! 60 MODIFY ATOM HD2 TYPE= HC CHARge= 0.0226 END ! 60 MODIFY ATOM HD3 TYPE= HC CHARge= 0.0226 END ! 60 MODIFY ATOM C TYPE= C CHARge= 0.6123 END ! 30 MODIFY ATOM O TYPE= O CHARge= -0.5713 END ! 30 ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES CILE ! -1.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.3821 END ! 0 MODIFY ATOM HN TYPE= H CHARge= 0.2681 END ! 0 MODIFY ATOM CA TYPE= CT CHARge= -0.3100 END ! 0 MODIFY ATOM HA TYPE= H1 CHARge= 0.1375 END ! 0 MODIFY ATOM CB TYPE= CT CHARge= 0.0363 END ! 0 MODIFY ATOM HB TYPE= HC CHARge= 0.0766 END ! 0 MODIFY ATOM CG2 TYPE= CT CHARge= -0.3498 END ! 0 MODIFY ATOM HG21 TYPE= HC CHARge= 0.1021 END ! 0 MODIFY ATOM HG22 TYPE= HC CHARge= 0.1021 END ! 0 MODIFY ATOM HG23 TYPE= HC CHARge= 0.1021 END ! 0 MODIFY ATOM CG1 TYPE= CT CHARge= -0.0323 END ! 0 MODIFY ATOM HG11 TYPE= HC CHARge= 0.0321 END ! 0 MODIFY ATOM HG12 TYPE= HC CHARge= 0.0321 END ! 0 MODIFY ATOM CD TYPE= CT CHARge= -0.0699 END ! 0 MODIFY ATOM HD1 TYPE= HC CHARge= 0.0196 END ! 0 MODIFY ATOM HD2 TYPE= HC CHARge= 0.0196 END ! 0 MODIFY ATOM HD3 TYPE= HC CHARge= 0.0196 END ! 0 MODIFY ATOM C TYPE= C CHARge= 0.8343 END ! 0 ADD ATOM OT1 TYPE= O2 CHARge= -0.8190 END ! 0 ADD ATOM OT2 TYPE= O2 CHARge= -0.8190 END ! 0 ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT2 C OT1 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES NLEU ! 1.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.1010 END ! ADD ATOM HT1 TYPE= H CHARge= 0.2148 END ! ADD ATOM HT2 TYPE= H CHARge= 0.2148 END ! ADD ATOM HT3 TYPE= H CHARge= 0.2148 END ! MODIFY ATOM CA TYPE= CT CHARge= 0.0104 END ! MODIFY ATOM HA TYPE= HP CHARge= 0.1053 END ! MODIFY ATOM CB TYPE= CT CHARge= -0.0244 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.0256 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.0256 END ! MODIFY ATOM CG TYPE= CT CHARge= 0.3421 END ! MODIFY ATOM HG TYPE= HC CHARge= -0.0380 END ! MODIFY ATOM CD1 TYPE= CT CHARge= -0.4106 END ! MODIFY ATOM HD11 TYPE= HC CHARge= 0.0980 END ! MODIFY ATOM HD12 TYPE= HC CHARge= 0.0980 END ! MODIFY ATOM HD13 TYPE= HC CHARge= 0.0980 END ! MODIFY ATOM CD2 TYPE= CT CHARge= -0.4104 END ! MODIFY ATOM HD21 TYPE= HC CHARge= 0.0980 END ! MODIFY ATOM HD22 TYPE= HC CHARge= 0.0980 END ! MODIFY ATOM HD23 TYPE= HC CHARge= 0.0980 END ! MODIFY ATOM C TYPE= C CHARge= 0.6123 END ! MODIFY ATOM O TYPE= O CHARge= -0.5713 END ! ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES CLEU ! -1.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.3821 END ! MODIFY ATOM HN TYPE= H CHARge= 0.2681 END ! MODIFY ATOM CA TYPE= CT CHARge= -0.2847 END ! MODIFY ATOM HA TYPE= H1 CHARge= 0.1346 END ! MODIFY ATOM CB TYPE= CT CHARge= -0.2469 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.0974 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.0974 END ! MODIFY ATOM CG TYPE= CT CHARge= 0.3706 END ! MODIFY ATOM HG TYPE= HC CHARge= -0.0374 END ! MODIFY ATOM CD1 TYPE= CT CHARge= -0.4163 END ! MODIFY ATOM HD11 TYPE= HC CHARge= 0.1038 END ! MODIFY ATOM HD12 TYPE= HC CHARge= 0.1038 END ! MODIFY ATOM HD13 TYPE= HC CHARge= 0.1038 END ! MODIFY ATOM CD2 TYPE= CT CHARge= -0.4163 END ! MODIFY ATOM HD21 TYPE= HC CHARge= 0.1038 END ! MODIFY ATOM HD22 TYPE= HC CHARge= 0.1038 END ! MODIFY ATOM HD23 TYPE= HC CHARge= 0.1038 END ! MODIFY ATOM C TYPE= C CHARge= 0.8326 END ! ADD ATOM OT1 TYPE= O2 CHARge= -0.8199 END ! ADD ATOM OT2 TYPE= O2 CHARge= -0.8199 END ! ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT2 C OT1 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES NLYS ! 2.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.0966 END ! 0 ADD ATOM HT1 TYPE= H CHARge= 0.2165 END ! ADD ATOM HT2 TYPE= H CHARge= 0.2165 END ! ADD ATOM HT3 TYPE= H CHARge= 0.2165 END ! MODIFY ATOM CA TYPE= CT CHARge= -0.0015 END ! MODIFY ATOM HA TYPE= HP CHARge= 0.1180 END ! MODIFY ATOM CB TYPE= CT CHARge= 0.0212 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.0283 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.0283 END ! MODIFY ATOM CG TYPE= CT CHARge= -0.0048 END ! MODIFY ATOM HG1 TYPE= HC CHARge= 0.0121 END ! MODIFY ATOM HG2 TYPE= HC CHARge= 0.0121 END ! MODIFY ATOM CD TYPE= CT CHARge= -0.0608 END ! MODIFY ATOM HD1 TYPE= HC CHARge= 0.0633 END ! MODIFY ATOM HD2 TYPE= HC CHARge= 0.0633 END ! MODIFY ATOM CE TYPE= CT CHARge= -0.0181 END ! MODIFY ATOM HE1 TYPE= HP CHARge= 0.1171 END ! MODIFY ATOM HE2 TYPE= HP CHARge= 0.1171 END ! MODIFY ATOM NZ TYPE= N3 CHARge= -0.3764 END ! MODIFY ATOM HZ1 TYPE= H CHARge= 0.3382 END ! MODIFY ATOM HZ2 TYPE= H CHARge= 0.3382 END ! MODIFY ATOM HZ3 TYPE= H CHARge= 0.3382 END ! MODIFY ATOM C TYPE= C CHARge= 0.7214 END ! MODIFY ATOM O TYPE= O CHARge= -0.6013 END ! ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES CLYS ! 0.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.3481 END ! 0 MODIFY ATOM HN TYPE= H CHARge= 0.2764 END ! MODIFY ATOM CA TYPE= CT CHARge= -0.2903 END ! MODIFY ATOM HA TYPE= H1 CHARge= 0.1438 END ! MODIFY ATOM CB TYPE= CT CHARge= -0.0538 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.0482 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.0482 END ! MODIFY ATOM CG TYPE= CT CHARge= 0.0227 END ! MODIFY ATOM HG1 TYPE= HC CHARge= 0.0134 END ! MODIFY ATOM HG2 TYPE= HC CHARge= 0.0134 END ! MODIFY ATOM CD TYPE= CT CHARge= -0.0392 END ! MODIFY ATOM HD1 TYPE= HC CHARge= 0.0611 END ! MODIFY ATOM HD2 TYPE= HC CHARge= 0.0611 END ! MODIFY ATOM CE TYPE= CT CHARge= -0.0176 END ! MODIFY ATOM HE1 TYPE= HP CHARge= 0.1121 END ! MODIFY ATOM HE2 TYPE= HP CHARge= 0.1121 END ! MODIFY ATOM NZ TYPE= N3 CHARge= -0.3741 END ! MODIFY ATOM HZ1 TYPE= H CHARge= 0.3374 END ! MODIFY ATOM HZ2 TYPE= H CHARge= 0.3374 END ! MODIFY ATOM HZ3 TYPE= H CHARge= 0.3374 END ! MODIFY ATOM C TYPE= C CHARge= 0.8488 END ! ADD ATOM OT1 TYPE= O2 CHARge= -0.8252 END ! ADD ATOM OT2 TYPE= O2 CHARge= -0.8252 END ! ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT2 C OT1 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES NMET ! 1.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.1592 END ! 20 ADD ATOM HT1 TYPE= H CHARge= 0.1984 END ! ADD ATOM HT2 TYPE= H CHARge= 0.1984 END ! ADD ATOM HT3 TYPE= H CHARge= 0.1984 END ! MODIFY ATOM CA TYPE= CT CHARge= 0.0221 END ! MODIFY ATOM HA TYPE= HP CHARge= 0.1116 END ! MODIFY ATOM CB TYPE= CT CHARge= 0.0865 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.0125 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.0125 END ! MODIFY ATOM CG TYPE= CT CHARge= 0.0334 END ! MODIFY ATOM HG1 TYPE= H1 CHARge= 0.0292 END ! MODIFY ATOM HG2 TYPE= H1 CHARge= 0.0292 END ! MODIFY ATOM SD TYPE= S CHARge= -0.2774 END ! MODIFY ATOM CE TYPE= CT CHARge= -0.0341 END ! MODIFY ATOM HE1 TYPE= H1 CHARge= 0.0597 END ! MODIFY ATOM HE2 TYPE= H1 CHARge= 0.0597 END ! MODIFY ATOM HE3 TYPE= H1 CHARge= 0.0597 END ! MODIFY ATOM C TYPE= C CHARge= 0.6123 END ! MODIFY ATOM O TYPE= O CHARge= -0.5713 END ! ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES CMET ! -1.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.3821 END ! 0 MODIFY ATOM HN TYPE= H CHARge= 0.2681 END ! MODIFY ATOM CA TYPE= CT CHARge= -0.2597 END ! MODIFY ATOM HA TYPE= H1 CHARge= 0.1277 END ! MODIFY ATOM CB TYPE= CT CHARge= -0.0236 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.0480 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.0480 END ! MODIFY ATOM CG TYPE= CT CHARge= 0.0492 END ! MODIFY ATOM HG1 TYPE= H1 CHARge= 0.0317 END ! MODIFY ATOM HG2 TYPE= H1 CHARge= 0.0317 END ! MODIFY ATOM SD TYPE= S CHARge= -0.2692 END ! MODIFY ATOM CE TYPE= CT CHARge= -0.0376 END ! MODIFY ATOM HE1 TYPE= H1 CHARge= 0.0625 END ! MODIFY ATOM HE2 TYPE= H1 CHARge= 0.0625 END ! MODIFY ATOM HE3 TYPE= H1 CHARge= 0.0625 END ! MODIFY ATOM C TYPE= C CHARge= 0.8013 END ! ADD ATOM OT1 TYPE= O2 CHARge= -0.8105 END ! ADD ATOM OT2 TYPE= O2 CHARge= -0.8105 END ! ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT2 C OT1 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES NPHE ! 1.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.1737 END ! 0 ADD ATOM HT1 TYPE= H CHARge= 0.1921 END ! ADD ATOM HT2 TYPE= H CHARge= 0.1921 END ! ADD ATOM HT3 TYPE= H CHARge= 0.1921 END ! MODIFY ATOM CA TYPE= CT CHARge= 0.0733 END ! MODIFY ATOM HA TYPE= HP CHARge= 0.1041 END ! MODIFY ATOM CB TYPE= CT CHARge= 0.0330 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.0104 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.0104 END ! MODIFY ATOM CG TYPE= CA CHARge= 0.0031 END ! MODIFY ATOM CD1 TYPE= CA CHARge= -0.1392 END ! MODIFY ATOM HD1 TYPE= HA CHARge= 0.1374 END ! MODIFY ATOM CE1 TYPE= CA CHARge= -0.1602 END ! MODIFY ATOM HE1 TYPE= HA CHARge= 0.1433 END ! MODIFY ATOM CZ TYPE= CA CHARge= -0.1208 END ! MODIFY ATOM HZ TYPE= HA CHARge= 0.1329 END ! MODIFY ATOM CE2 TYPE= CA CHARge= -0.1603 END ! MODIFY ATOM HE2 TYPE= HA CHARge= 0.1433 END ! MODIFY ATOM CD2 TYPE= CA CHARge= -0.1391 END ! MODIFY ATOM HD2 TYPE= HA CHARge= 0.1374 END ! MODIFY ATOM C TYPE= C CHARge= 0.6123 END ! MODIFY ATOM O TYPE= O CHARge= -0.5713 END ! ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES CPHE ! -1.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.3821 END ! 10 MODIFY ATOM HN TYPE= H CHARge= 0.2681 END ! MODIFY ATOM CA TYPE= CT CHARge= -0.1825 END ! MODIFY ATOM HA TYPE= H1 CHARge= 0.1098 END ! MODIFY ATOM CB TYPE= CT CHARge= -0.0959 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.0443 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.0443 END ! MODIFY ATOM CG TYPE= CA CHARge= 0.0552 END ! MODIFY ATOM CD1 TYPE= CA CHARge= -0.1300 END ! MODIFY ATOM HD1 TYPE= HA CHARge= 0.1408 END ! MODIFY ATOM CE1 TYPE= CA CHARge= -0.1847 END ! MODIFY ATOM HE1 TYPE= HA CHARge= 0.1461 END ! MODIFY ATOM CZ TYPE= CA CHARge= -0.0944 END ! MODIFY ATOM HZ TYPE= HA CHARge= 0.1280 END ! MODIFY ATOM CE2 TYPE= CA CHARge= -0.1847 END ! MODIFY ATOM HE2 TYPE= HA CHARge= 0.1461 END ! MODIFY ATOM CD2 TYPE= CA CHARge= -0.1300 END ! MODIFY ATOM HD2 TYPE= HA CHARge= 0.1408 END ! MODIFY ATOM C TYPE= C CHARge= 0.7660 END ! ADD ATOM OT1 TYPE= O2 CHARge= -0.8026 END ! ADD ATOM OT2 TYPE= O2 CHARge= -0.8026 END ! ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT2 C OT1 ADD IMPROPER CA OT1 C OT2 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES NPRO ! 1.0 MODIFY ATOM N TYPE= N3 CHARge= -0.2020 END ! 0 MODIFY ATOM HN1 TYPE= H CHARge= 0.3120 END ! MODIFY ATOM HN2 TYPE= H CHARge= 0.3120 END ! MODIFY ATOM CD TYPE= CT CHARge= -0.0120 END ! MODIFY ATOM HD1 TYPE= HP CHARge= 0.1000 END ! MODIFY ATOM HD2 TYPE= HP CHARge= 0.1000 END ! MODIFY ATOM CG TYPE= CT CHARge= -0.1210 END ! MODIFY ATOM HG1 TYPE= HC CHARge= 0.1000 END ! MODIFY ATOM HG2 TYPE= HC CHARge= 0.1000 END ! MODIFY ATOM CB TYPE= CT CHARge= -0.1150 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.1000 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.1000 END ! MODIFY ATOM CA TYPE= CT CHARge= 0.1000 END ! MODIFY ATOM HA TYPE= HP CHARge= 0.1000 END ! MODIFY ATOM C TYPE= C CHARge= 0.5260 END ! MODIFY ATOM O TYPE= O CHARge= -0.5000 END ! ADD BOND HN1 N ADD BOND HN2 N ADD DONOR HN1 N ADD DONOR HN2 N ADD IC HN1 CA *N CD 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HN2 CA *N HN1 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES CPRO ! -1.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.2802 END ! 0 MODIFY ATOM CD TYPE= CT CHARge= 0.0434 END ! MODIFY ATOM HD1 TYPE= H1 CHARge= 0.0331 END ! MODIFY ATOM HD2 TYPE= H1 CHARge= 0.0331 END ! MODIFY ATOM CG TYPE= CT CHARge= 0.0466 END ! MODIFY ATOM HG1 TYPE= HC CHARge= 0.0172 END ! MODIFY ATOM HG2 TYPE= HC CHARge= 0.0172 END ! MODIFY ATOM CB TYPE= CT CHARge= -0.0543 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.0381 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.0381 END ! MODIFY ATOM CA TYPE= CT CHARge= -0.1336 END ! MODIFY ATOM HA TYPE= H1 CHARge= 0.0776 END ! MODIFY ATOM C TYPE= C CHARge= 0.6631 END ! ADD ATOM OT1 TYPE= O2 CHARge= -0.7697 END ! ADD ATOM OT2 TYPE= O2 CHARge= -0.7697 END ! ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT2 C OT1 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- } PRES NSER ! 1.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.1849 END ! 90 ADD ATOM HT1 TYPE= H CHARge= 0.1898 END ! ADD ATOM HT2 TYPE= H CHARge= 0.1898 END ! ADD ATOM HT3 TYPE= H CHARge= 0.1898 END ! MODIFY ATOM CA TYPE= CT CHARge= 0.0567 END ! MODIFY ATOM HA TYPE= HP CHARge= 0.0782 END ! MODIFY ATOM CB TYPE= CT CHARge= 0.2596 END ! MODIFY ATOM HB1 TYPE= H1 CHARge= 0.0273 END ! MODIFY ATOM HB2 TYPE= H1 CHARge= 0.0273 END ! MODIFY ATOM OG TYPE= OH CHARge= -0.6714 END ! MODIFY ATOM HG1 TYPE= HO CHARge= 0.4239 END ! MODIFY ATOM C TYPE= C CHARge= 0.6163 END ! MODIFY ATOM O TYPE= O CHARge= -0.5722 END ! ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- { PRES CSER ! -1.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.3821 END ! MODIFY ATOM HN TYPE= H CHARge= 0.2681 END ! MODIFY ATOM CA TYPE= CT CHARge= -0.2722 END ! MODIFY ATOM HA TYPE= H1 CHARge= 0.1304 END ! MODIFY ATOM CB TYPE= CT CHARge= 0.1123 END ! MODIFY ATOM HB1 TYPE= H1 CHARge= 0.0813 END ! MODIFY ATOM HB2 TYPE= H1 CHARge= 0.0813 END ! MODIFY ATOM OG TYPE= OH CHARge= -0.6514 END ! MODIFY ATOM HG1 TYPE= HO CHARge= 0.4474 END ! MODIFY ATOM C TYPE= C CHARge= 0.8113 END ! ADD ATOM OT1 TYPE= O2 CHARge= -0.8132 END ! ADD ATOM OT2 TYPE= O2 CHARge= -0.8132 END ! ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT2 C OT1 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES NTHR ! 1.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.1812 END ! 20 ADD ATOM HT1 TYPE= H CHARge= 0.1934 END ! ADD ATOM HT2 TYPE= H CHARge= 0.1934 END ! ADD ATOM HT3 TYPE= H CHARge= 0.1934 END ! MODIFY ATOM CA TYPE= CT CHARge= 0.0034 END ! MODIFY ATOM HA TYPE= HP CHARge= 0.1087 END ! MODIFY ATOM CB TYPE= CT CHARge= 0.4514 END ! MODIFY ATOM HB TYPE= H1 CHARge= -0.0323 END ! MODIFY ATOM CG2 TYPE= CT CHARge= -0.2554 END ! MODIFY ATOM HG21 TYPE= HC CHARge= 0.0627 END ! MODIFY ATOM HG22 TYPE= HC CHARge= 0.0627 END ! MODIFY ATOM HG23 TYPE= HC CHARge= 0.0627 END ! MODIFY ATOM OG1 TYPE= OH CHARge= -0.6764 END ! MODIFY ATOM HG1 TYPE= HO CHARge= 0.4070 END ! MODIFY ATOM C TYPE= C CHARge= 0.6163 END ! MODIFY ATOM O TYPE= O CHARge= -0.5722 END ! ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES CTHR ! -1.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.3821 END ! 0 MODIFY ATOM HN TYPE= H CHARge= 0.2681 END ! MODIFY ATOM CA TYPE= CT CHARge= -0.2420 END ! MODIFY ATOM HA TYPE= H1 CHARge= 0.1207 END ! MODIFY ATOM CB TYPE= CT CHARge= 0.3025 END ! MODIFY ATOM HB TYPE= H1 CHARge= 0.0078 END ! MODIFY ATOM CG2 TYPE= CT CHARge= -0.1853 END ! MODIFY ATOM HG21 TYPE= HC CHARge= 0.0586 END ! MODIFY ATOM HG22 TYPE= HC CHARge= 0.0586 END ! MODIFY ATOM HG23 TYPE= HC CHARge= 0.0586 END ! MODIFY ATOM OG1 TYPE= OH CHARge= -0.6496 END ! MODIFY ATOM HG1 TYPE= HO CHARge= 0.4119 END ! MODIFY ATOM C TYPE= C CHARge= 0.7810 END ! ADD ATOM OT1 TYPE= O2 CHARge= -0.8044 END ! ADD ATOM OT2 TYPE= O2 CHARge= -0.8044 END ! ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT1 C OT2 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES NTRP ! 1.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.1913 END ! 0 ADD ATOM HT1 TYPE= H CHARge= 0.1888 END ! ADD ATOM HT2 TYPE= H CHARge= 0.1888 END ! ADD ATOM HT3 TYPE= H CHARge= 0.1888 END ! MODIFY ATOM CA TYPE= CT CHARge= 0.0421 END ! MODIFY ATOM HA TYPE= HP CHARge= 0.1162 END ! MODIFY ATOM CB TYPE= CT CHARge= 0.0543 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.0222 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.0222 END ! MODIFY ATOM CG TYPE= CS CHARge= -0.1654 END ! MODIFY ATOM CD1 TYPE= CW CHARge= -0.1788 END ! 0 MODIFY ATOM HD1 TYPE= H4 CHARge= 0.2195 END ! MODIFY ATOM NE1 TYPE= NA CHARge= -0.3444 END ! MODIFY ATOM HE1 TYPE= H CHARge= 0.3412 END ! MODIFY ATOM CE2 TYPE= CN CHARge= 0.1575 END ! MODIFY ATOM CZ2 TYPE= CA CHARge= -0.2710 END ! MODIFY ATOM HZ2 TYPE= HA CHARge= 0.1589 END ! 0 MODIFY ATOM CH2 TYPE= CA CHARge= -0.1080 END ! MODIFY ATOM HH2 TYPE= HA CHARge= 0.1411 END ! MODIFY ATOM CZ3 TYPE= CA CHARge= -0.2034 END ! MODIFY ATOM HZ3 TYPE= HA CHARge= 0.1458 END ! MODIFY ATOM CE3 TYPE= CA CHARge= -0.2265 END ! MODIFY ATOM HE3 TYPE= HA CHARge= 0.1646 END ! MODIFY ATOM CD2 TYPE= CB CHARge= 0.1132 END ! MODIFY ATOM C TYPE= C CHARge= 0.6123 END ! MODIFY ATOM O TYPE= O CHARge= -0.5713 END ! ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES CTRP ! -1.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.3821 END ! 10 MODIFY ATOM HN TYPE= H CHARge= 0.2681 END ! 0 MODIFY ATOM CA TYPE= CT CHARge= -0.2084 END ! 0 MODIFY ATOM HA TYPE= H1 CHARge= 0.1272 END ! 0 MODIFY ATOM CB TYPE= CT CHARge= -0.0742 END ! 0 MODIFY ATOM HB1 TYPE= HC CHARge= 0.0497 END ! 0 MODIFY ATOM HB2 TYPE= HC CHARge= 0.0497 END ! 0 MODIFY ATOM CG TYPE= CS CHARge= -0.0796 END ! 0 MODIFY ATOM CD1 TYPE= CW CHARge= -0.1808 END ! 80 MODIFY ATOM HD1 TYPE= H4 CHARge= 0.2043 END ! 0 MODIFY ATOM NE1 TYPE= NA CHARge= -0.3316 END ! 0 MODIFY ATOM HE1 TYPE= H CHARge= 0.3413 END ! 0 MODIFY ATOM CE2 TYPE= CN CHARge= 0.1222 END ! 0 MODIFY ATOM CZ2 TYPE= CA CHARge= -0.2594 END ! 0 MODIFY ATOM HZ2 TYPE= HA CHARge= 0.1567 END ! 70 MODIFY ATOM CH2 TYPE= CA CHARge= -0.1020 END ! 0 MODIFY ATOM HH2 TYPE= HA CHARge= 0.1401 END ! 0 MODIFY ATOM CZ3 TYPE= CA CHARge= -0.2287 END ! 0 MODIFY ATOM HZ3 TYPE= HA CHARge= 0.1507 END ! 0 MODIFY ATOM CE3 TYPE= CA CHARge= -0.1837 END ! 0 MODIFY ATOM HE3 TYPE= HA CHARge= 0.1491 END ! 0 MODIFY ATOM CD2 TYPE= CB CHARge= 0.1078 END ! 0 MODIFY ATOM C TYPE= C CHARge= 0.7658 END ! 0 ADD ATOM OT1 TYPE= O2 CHARge= -0.8011 END ! 0 ADD ATOM OT2 TYPE= O2 CHARge= -0.8011 END ! 0 ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT1 C OT2 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES NTYR ! 1.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.1940 END ! 0 ADD ATOM HT1 TYPE= H CHARge= 0.1873 END ! ADD ATOM HT2 TYPE= H CHARge= 0.1873 END ! ADD ATOM HT3 TYPE= H CHARge= 0.1873 END ! MODIFY ATOM CA TYPE= CT CHARge= 0.0570 END ! MODIFY ATOM HA TYPE= HP CHARge= 0.0983 END ! MODIFY ATOM CB TYPE= CT CHARge= 0.0659 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.0102 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.0102 END ! MODIFY ATOM CG TYPE= CA CHARge= -0.0205 END ! MODIFY ATOM CD1 TYPE= CA CHARge= -0.2002 END ! MODIFY ATOM HD1 TYPE= HA CHARge= 0.1720 END ! MODIFY ATOM CE1 TYPE= CA CHARge= -0.2239 END ! MODIFY ATOM HE1 TYPE= HA CHARge= 0.1650 END ! MODIFY ATOM CZ TYPE= C CHARge= 0.3139 END ! MODIFY ATOM OH TYPE= OH CHARge= -0.5578 END ! MODIFY ATOM HH TYPE= HO CHARge= 0.4001 END ! MODIFY ATOM CE2 TYPE= CA CHARge= -0.2239 END ! MODIFY ATOM HE2 TYPE= HA CHARge= 0.1650 END ! MODIFY ATOM CD2 TYPE= CA CHARge= -0.2002 END ! MODIFY ATOM HD2 TYPE= HA CHARge= 0.1720 END ! MODIFY ATOM C TYPE= C CHARge= 0.6123 END ! MODIFY ATOM O TYPE= O CHARge= -0.5713 END ! ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES CTYR ! -1.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.3821 END ! 0 MODIFY ATOM HN TYPE= H CHARge= 0.2681 END ! MODIFY ATOM CA TYPE= CT CHARge= -0.2015 END ! MODIFY ATOM HA TYPE= H1 CHARge= 0.1092 END ! MODIFY ATOM CB TYPE= CT CHARge= -0.0752 END ! MODIFY ATOM HB1 TYPE= HC CHARge= 0.0490 END ! MODIFY ATOM HB2 TYPE= HC CHARge= 0.0490 END ! MODIFY ATOM CG TYPE= CA CHARge= 0.0243 END ! MODIFY ATOM CD1 TYPE= CA CHARge= -0.1922 END ! MODIFY ATOM HD1 TYPE= HA CHARge= 0.1780 END ! MODIFY ATOM CE1 TYPE= CA CHARge= -0.2458 END ! MODIFY ATOM HE1 TYPE= HA CHARge= 0.1673 END ! MODIFY ATOM CZ TYPE= C CHARge= 0.3395 END ! MODIFY ATOM OH TYPE= OH CHARge= -0.5643 END ! MODIFY ATOM HH TYPE= HO CHARge= 0.4017 END ! MODIFY ATOM CE2 TYPE= CA CHARge= -0.2458 END ! MODIFY ATOM HE2 TYPE= HA CHARge= 0.1673 END ! MODIFY ATOM CD2 TYPE= CA CHARge= -0.1922 END ! MODIFY ATOM HD2 TYPE= HA CHARge= 0.1780 END ! MODIFY ATOM C TYPE= C CHARge= 0.7817 END ! ADD ATOM OT1 TYPE= O2 CHARge= -0.8070 END ! ADD ATOM OT2 TYPE= O2 CHARge= -0.8070 END ! ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT1 C OT2 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES NVAL ! 1.0 DELETE ATOM HN END ! MODIFY ATOM N TYPE= N3 CHARge= 0.0577 END ! ADD ATOM HT1 TYPE= H CHARge= 0.2272 END ! ADD ATOM HT2 TYPE= H CHARge= 0.2272 END ! ADD ATOM HT3 TYPE= H CHARge= 0.2272 END ! MODIFY ATOM CA TYPE= CT CHARge= -0.0054 END ! MODIFY ATOM HA TYPE= HP CHARge= 0.1093 END ! MODIFY ATOM CB TYPE= CT CHARge= 0.3196 END ! MODIFY ATOM HB TYPE= HC CHARge= -0.0221 END ! MODIFY ATOM CG1 TYPE= CT CHARge= -0.3129 END ! MODIFY ATOM HG11 TYPE= HC CHARge= 0.0735 END ! MODIFY ATOM HG12 TYPE= HC CHARge= 0.0735 END ! MODIFY ATOM HG13 TYPE= HC CHARge= 0.0735 END ! MODIFY ATOM CG2 TYPE= CT CHARge= -0.3129 END ! MODIFY ATOM HG21 TYPE= HC CHARge= 0.0735 END ! MODIFY ATOM HG22 TYPE= HC CHARge= 0.0735 END ! MODIFY ATOM HG23 TYPE= HC CHARge= 0.0735 END ! MODIFY ATOM C TYPE= C CHARge= 0.6163 END ! MODIFY ATOM O TYPE= O CHARge= -0.5722 END ! ADD BOND HT1 N ADD BOND HT2 N ADD BOND HT3 N ADD DONOR HT1 N ADD DONOR HT2 N ADD DONOR HT3 N ADD IC HT1 N CA C 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC HT2 CA *N HT1 0.0000 0.0000 120.0000 0.0000 0.0000 ADD IC HT3 CA *N HT2 0.0000 0.0000 120.0000 0.0000 0.0000 END !------------------------------------------------------------- PRES CVAL ! -1.0 DELETE ATOM O END ! MODIFY ATOM N TYPE= N CHARge= -0.3821 END ! 0 MODIFY ATOM HN TYPE= H CHARge= 0.2681 END ! MODIFY ATOM CA TYPE= CT CHARge= -0.3438 END ! MODIFY ATOM HA TYPE= H1 CHARge= 0.1438 END ! MODIFY ATOM CB TYPE= CT CHARge= 0.1940 END ! MODIFY ATOM HB TYPE= HC CHARge= 0.0308 END ! MODIFY ATOM CG1 TYPE= CT CHARge= -0.3064 END ! MODIFY ATOM HG11 TYPE= HC CHARge= 0.0836 END ! MODIFY ATOM HG12 TYPE= HC CHARge= 0.0836 END ! MODIFY ATOM HG13 TYPE= HC CHARge= 0.0836 END ! MODIFY ATOM CG2 TYPE= CT CHARge= -0.3064 END ! MODIFY ATOM HG21 TYPE= HC CHARge= 0.0836 END ! MODIFY ATOM HG22 TYPE= HC CHARge= 0.0836 END ! MODIFY ATOM HG23 TYPE= HC CHARge= 0.0836 END ! MODIFY ATOM C TYPE= C CHARge= 0.8350 END ! ADD ATOM OT1 TYPE= O2 CHARge= -0.8173 END ! ADD ATOM OT2 TYPE= O2 CHARge= -0.8173 END ! ADD BOND C OT2 ADD BOND C OT1 ADD IMPROPER CA OT2 C OT1 ADD ACCEPTOR OT1 C ADD ACCEPTOR OT2 C ADD IC N CA C OT2 0.0000 0.0000 180.0000 0.0000 0.0000 ADD IC OT2 CA *C OT1 0.0000 0.0000 180.0000 0.0000 0.0000 END } set echo = true end