X-PLOR: V3.828 user: xplor on: HP-UX at: 11-Feb-96 13: 4:14 Author: Axel T. Brunger Copyright: 1988-95 (Yale University), 1987 (Harvard University) X-PLOR> remarks file generate/generateco.inp X-PLOR> remarks Sample: generate protein structure with a cofactor. Equilibrium X-PLOR> remarks (target) parameters for the co-factor are learned from Cartesian X-PLOR> remarks coordinates. Protein parameters are obtained from the standard X-PLOR> remarks "parhcsdx.pro" parameter set. X-PLOR> X-PLOR> topology RTFRDR> @TOPPAR:tophcsdx.pro ASSFIL: file /Net/franklin/u6/xplor/xplor_hp/toppar/tophcsdx.pro opened. RTFRDR>remarks file TOPPAR/tophcsdx_new.pro (5/26/92) RTFRDR>REMARKS TOPHCSDx.PRO: Original XPLOR toph19x.pro modified according to RTFRDR>REMARKS R. A. Engh and R. Huber, Acta Cryst, Sect A, 1991) RTFRDR>REMARKS with additional atom types. RTFRDR>REMARKS =============================== RTFRDR>REMARKS Charges and atom order modified for neutral GROUPs. RTFRDR>REMARKS Histidine charges set to Del Bene and Cohen sto-3g calculations. RTFRDR>REMARKS Amide charges set to match the experimental dipole moment. RTFRDR>REMARKS Default for HIStidines is the doubly protonated state RTFRDR> RTFRDR>set echo=false end RTFRDR>set echo=true end RTFRDR> RTFRDR> RTFRDR> autogenerate angles=true end RTFRDR> RTFRDR> {* Define default mass for P. The other masses *} RTFRDR> {* are already defined in file "tophcsdx.pro". *} RTFRDR> MASS P 30.97400 RTFRDR> RTFRDR> RESIdue PMP {* Pyridoxamine phosphate; the *} RESIDUE> {* name PMP has to match what is *} RESIDUE> {* used in the coordinate file. *} RESIDUE> GROUP RESIDUE> RESIDUE> {* All PMP charges are set to 0 which is appropriate *} RESIDUE> {* for refinement purposes. The PMP atom types are *} RESIDUE> {* used for assigning the default mass for each *} RESIDUE> {* atom. The PMP atom types are unimportant for *} RESIDUE> {* the parameterization since the parameters are *} RESIDUE> {* learned from the PMP coordinates. *} RESIDUE> RESIDUE> ATOM P TYPE=P CHARge=0. END RESIDUE> ATOM OP1 TYPE=O CHARge=0. END RESIDUE> ATOM OP2 TYPE=O CHARge=0. END RESIDUE> ATOM OP3 TYPE=O CHARge=0. END RESIDUE> ATOM OP4 TYPE=O CHARge=0. END RESIDUE> GROUP RESIDUE> ATOM C5A TYPE=CH2E CHARge=0. END RESIDUE> ATOM C5 TYPE=C CHARge=0. END RESIDUE> GROUP RESIDUE> ATOM N1 TYPE=NH2 CHARge=0. END RESIDUE> ATOM C6 TYPE=CH1E CHARge=0. END RESIDUE> GROUP RESIDUE> ATOM C2 TYPE=C CHARge=0. END RESIDUE> ATOM C2A TYPE=CH3E CHARge=0. END RESIDUE> GROUP RESIDUE> ATOM C3 TYPE=C CHARge=0. END RESIDUE> ATOM O3 TYPE=O CHARge=0. END RESIDUE> ATOM H3 TYPE=H CHARge=0. END RESIDUE> GROUP RESIDUE> ATOM C4 TYPE=C CHARge=0. END RESIDUE> ATOM C4A TYPE=CH2E CHARge=0. END RESIDUE> GROUP RESIDUE> ATOM N4 TYPE=MMM CHARge=0. END RESIDUE> ATOM H41 TYPE=H CHARge=0. END RESIDUE> ATOM H42 TYPE=H CHARge=0. END RESIDUE> RESIDUE> BOND P OP1 BOND P OP2 BOND P OP3 BOND P OP4 RESIDUE> BOND OP4 C5A BOND C5A C5 BOND N1 C2 BOND N1 C6 BOND C2 C2A RESIDUE> BOND C2 C3 BOND C3 O3 BOND O3 H3 RESIDUE> BOND C3 C4 BOND C4 C4A BOND C4A N4 BOND N4 H41 BOND N4 H42 RESIDUE> BOND C4 C5 BOND C5 C6 RESIDUE> RESIDUE> RESIDUE> {* Impropers are specified to define groups of *} RESIDUE> {* atoms with rigid planar or tetrahedral geometry. *} RESIDUE> IMPRoper N1 C2 C3 C4 RESIDUE> IMPRoper C2 C3 C4 C5 RESIDUE> IMPRoper C3 C4 C5 C6 RESIDUE> IMPRoper C4 C5 C6 N1 RESIDUE> IMPRoper C5 C6 N1 C2 RESIDUE> IMPRoper C6 N1 C2 C3 RESIDUE> IMPRoper O3 C2 C4 C3 RESIDUE> IMPRoper C2A N1 C3 C2 RESIDUE> IMPRoper C5A C4 C6 C5 RESIDUE> IMPRoper C4A C3 C5 C4 RESIDUE> IMPRoper H42 C4A H41 N4 RESIDUE> RESIDUE> end %RTFIO-warning: undefined masses in residue PMP %RTFIO-ERR: there are undefined masses. RTFRDR> end X-PLOR> X-PLOR> {*Generate protein.*} X-PLOR> segment SEGMENT> name=" " SEGMENT> chain CHAIN> @TOPPAR:toph19.pep ASSFIL: file /Net/franklin/u6/xplor/xplor_hp/toppar/toph19.pep opened. CHAIN>REMARKS TOPH19.pep -MACRO for protein sequence CHAIN>SET ECHO=FALSE END CHAIN> coordinates @../generate/maat.pdb SEGMNT: sequence read from coordinate file ASSFIL: file ../generate/maat.pdb opened. COOR>ATOM 1 N MET 5 116.589 31.811 59.058 12.00 1.00 MAPIC: Atom numbers being modified MAPIC: Atom numbers being modified CHAIN> end SEGMENT> end SEGMNT: 396 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3758(MAXA= 24000) NBOND= 3819(MAXB= 24000) NTHETA= 5487(MAXT= 40000) NGRP= 398(MAXGRP= 24000) NPHI= 2186(MAXP= 50000) NIMPHI= 1770(MAXIMP= 24000) NDON= 693(MAXPAD= 4000) NACC= 584(MAXPAD= 4000) NNB= 0(MAXNB= 3000) X-PLOR> {*Rename atoms. *} X-PLOR> vector do (name="O") ( name OT1 ) SELRPN: 1 atoms have been selected out of 3758 X-PLOR> vector do (name="OT") ( name OT2 ) SELRPN: 1 atoms have been selected out of 3758 X-PLOR> vector do (name="CD1") ( name CD and resname ile ) SELRPN: 17 atoms have been selected out of 3758 X-PLOR> X-PLOR> coordinates @../generate/maat.pdb ASSFIL: file ../generate/maat.pdb opened. COOR>ATOM 1 N MET 5 116.589 31.811 59.058 12.00 1.00 COOR>ATOM 2 CE MET 5 114.132 33.515 55.302 12.00 1.00 %READC-ERR: still 693 missing coordinates (in selected subset) X-PLOR> X-PLOR> {*Generate PMP.*} X-PLOR> segment SEGMENT> name=" " SEGMENT> chain CHAIN> coordinates @../generate/maat.pmp SEGMNT: sequence read from coordinate file ASSFIL: file ../generate/maat.pmp opened. COOR>ATOM 3066 N4 PMP 413 133.166 34.622 26.538 12.00 1.00 CHAIN> end SEGMENT> end SEGMNT: 1 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3777(MAXA= 24000) NBOND= 3838(MAXB= 24000) NTHETA= 5514(MAXT= 40000) NGRP= 405(MAXGRP= 24000) NPHI= 2186(MAXP= 50000) NIMPHI= 1781(MAXIMP= 24000) NDON= 693(MAXPAD= 4000) NACC= 584(MAXPAD= 4000) NNB= 0(MAXNB= 3000) X-PLOR> coordinates @../generate/maat.pmp ASSFIL: file ../generate/maat.pmp opened. COOR>ATOM 3066 N4 PMP 413 133.166 34.622 26.538 12.00 1.00 COOR>ATOM 3067 C4A PMP 413 132.905 35.798 27.261 12.00 1.00 %READC-ERR: still 696 missing coordinates (in selected subset) X-PLOR> X-PLOR> X-PLOR> X-PLOR> parameter PARRDR> @TOPPAR:parhcsdx.pro ASSFIL: file /Net/franklin/u6/xplor/xplor_hp/toppar/parhcsdx.pro opened. PARRDR>REMARK Parameter file including bond and angle parameters PARRDR>REMARK derived from Cambridge Data Base model structures PARRDR>REMARK (R. A. Engh and R. Huber, Acta Cryst. Sect. A., 1991). PARRDR>REMARK Dihedral, improper, and non-bonded parameters taken PARRDR>REMARK from param19x (XPLOR--Axel T. Brunger, Yale University, PARRDR>REMARK BRUNGER@YALEVMS) and assigned to new atom types PARRDR>REMARK where appropriate. PARRDR> PARRDR>set echo=false end PARRDR> PARRDR> {* Learn parameters for PMP from the cartesian coordinates. *} PARRDR> {* Parameters involving hydrogens have to be set explicitly *} PARRDR> {* since the cartesian coordinates are unavailabe in this *} PARRDR> {* case. *} PARRDR> PARRDR> {* Learn equilibrium parameters from known cartesian coordinates. *} PARRDR> learn initiate sele=(resname PMP and known ) mode=nostatistics end SELRPN: 16 atoms have been selected out of 3777 PARRDR> learn accumulate end PARRDR> learn terminate end PARRDR> PARRDR> {* Set energy constants. We are using generic values. *} PARRDR> BOND (resname PMP ) (resname PMP ) 500. TOKEN SELRPN: 19 atoms have been selected out of 3777 SELRPN: 19 atoms have been selected out of 3777 PARRDR> ANGLE (resname PMP ) (resname PMP ) SELRPN: 19 atoms have been selected out of 3777 SELRPN: 19 atoms have been selected out of 3777 SELRPN> (resname PMP ) 500. TOKEN SELRPN: 19 atoms have been selected out of 3777 PARRDR> IMPR (resname PMP ) (resname PMP ) SELRPN: 19 atoms have been selected out of 3777 SELRPN: 19 atoms have been selected out of 3777 SELRPN> (resname PMP ) (resname PMP ) 500. TOKEN TOKEN SELRPN: 19 atoms have been selected out of 3777 SELRPN: 19 atoms have been selected out of 3777 PARRDR> PARRDR> {* Set nonbonded parameters (epsilon and sigma) *} PARRDR> {* for the Lennard-Jones potential. *} PARRDR> NONBonded ( name C* and resname PMP ) 0.1 3.5 0.1 3.5 SELRPN: 8 atoms have been selected out of 3777 PARRDR> NONBonded ( name H* and resname PMP ) 0.05 1.4 0.05 1.4 SELRPN: 3 atoms have been selected out of 3777 PARRDR> NONBonded ( name O* and resname PMP ) 0.1 3.4 0.1 3.4 SELRPN: 5 atoms have been selected out of 3777 PARRDR> NONBonded ( name N* and resname PMP ) 0.1 3.4 0.1 3.4 SELRPN: 2 atoms have been selected out of 3777 PARRDR> NONBonded ( name P* and resname PMP ) 0.58 3.38 0.58 3.38 SELRPN: 1 atoms have been selected out of 3777 PARRDR> PARRDR> {* Set equilibrium parameters for hydrogens bonded to heavy atoms. *} PARRDR> {* These parameters are needed for the hydrogen building procedure.*} PARRDR> {* Once the hydrogens have been built, the following statement are *} PARRDR> {* not required in subsequent jobs. *} PARRDR> PARRDR> BOND (name H* and resn PMP ) (resn PMP ) 500. 1. SELRPN: 3 atoms have been selected out of 3777 SELRPN: 19 atoms have been selected out of 3777 PARRDR> ANGLE (name H4* and resn PMP ) (resn PMP ) (resn PMP ) 500. 120. SELRPN: 2 atoms have been selected out of 3777 SELRPN: 19 atoms have been selected out of 3777 SELRPN: 19 atoms have been selected out of 3777 PARRDR> ANGLE (name H3 and resn PMP ) (resn PMP ) (resn PMP ) 500. 110. SELRPN: 1 atoms have been selected out of 3777 SELRPN: 19 atoms have been selected out of 3777 SELRPN: 19 atoms have been selected out of 3777 PARRDR> PARRDR> end X-PLOR> X-PLOR> flags exclude vdw elec impr end {* Do quick hydrogen building without *} X-PLOR> {* nonbonded interactions. Impropers*} X-PLOR> {* are excluded as well to avoid *} X-PLOR> {* problems with unknown parameters. *} X-PLOR> X-PLOR> hbuild {* This statement builds missing *} HBUILD> selection=( hydrogen ) {* hydrogens. *} SELRPN: 696 atoms have been selected out of 3777 HBUILD> phistep=45 {* for the force field. *} HBUILD> end HBUILD: dihedral PHI STePs for spin = 45.0000 HBUILD: cutoff during water acceptor search = 7.5000 HBUILD: H , , placed for donor 6 PHE N . HBUILD: H , , placed for donor 7 GLU N . HBUILD: H , , placed for donor 8 ASN N . HBUILD: H , , placed for donor 9 ILE N . HBUILD: H , , placed for donor 10 THR N . HBUILD: H , , placed for donor 11 ALA N . HBUILD: H , , placed for donor 12 ALA N . HBUILD: H , , placed for donor 14 ALA N . HBUILD: H , , placed for donor 15 ASP N . HBUILD: H , , placed for donor 17 ILE N . HBUILD: H , , placed for donor 18 LEU N . HBUILD: H , , placed for donor 19 GLY N . HBUILD: H , , placed for donor 20 LEU N . HBUILD: H , , placed for donor 21 ALA N . HBUILD: H , , placed for donor 22 ASP N . HBUILD: H , , placed for donor 23 LEU N . HBUILD: H , , placed for donor 24 PHE N . HBUILD: H , , placed for donor 25 ARG N . HBUILD: HE , , placed for donor 25 ARG NE . HBUILD: H , , placed for donor 26 ALA N . HBUILD: H , , placed for donor 27 ASP N . HBUILD: H , , placed for donor 28 GLU N . HBUILD: H , , placed for donor 29 ARG N . HBUILD: HE , , placed for donor 29 ARG NE . HBUILD: H , , placed for donor 31 GLY N . HBUILD: H , , placed for donor 32 LYS N . HBUILD: H , , placed for donor 33 ILE N . HBUILD: H , , placed for donor 34 ASN N . HBUILD: H , , placed for donor 35 LEU N . HBUILD: H , , placed for donor 36 GLY N . HBUILD: H , , placed for donor 37 ILE N . HBUILD: H , , placed for donor 38 GLY N . HBUILD: H , , placed for donor 39 VAL N . HBUILD: H , , placed for donor 40 TYR N . HBUILD: H , , placed for donor 41 LYS N . HBUILD: H , , placed for donor 42 ASP N . HBUILD: H , , placed for donor 43 GLU N . HBUILD: H , , placed for donor 44 THR N . HBUILD: H , , placed for donor 45 GLY N . HBUILD: H , , placed for donor 46 LYS N . HBUILD: H , , placed for donor 47 THR N . HBUILD: H , , placed for donor 49 VAL N . HBUILD: H , , placed for donor 50 LEU N . HBUILD: H , , placed for donor 51 THR N . HBUILD: H , , placed for donor 52 SER N . HBUILD: H , , placed for donor 53 VAL N . HBUILD: H , , placed for donor 54 LYS N . HBUILD: H , , placed for donor 55 LYS N . HBUILD: H , , placed for donor 56 ALA N . HBUILD: H , , placed for donor 57 GLU N . HBUILD: H , , placed for donor 58 GLN N . HBUILD: H , , placed for donor 59 TYR N . HBUILD: H , , placed for donor 60 LEU N . HBUILD: H , , placed for donor 61 LEU N . HBUILD: H , , placed for donor 62 GLU N . HBUILD: H , , placed for donor 63 ASN N . HBUILD: H , , placed for donor 64 GLU N . HBUILD: H , , placed for donor 66 THR N . HBUILD: H , , placed for donor 67 THR N . HBUILD: H , , placed for donor 68 LYS N . HBUILD: H , , placed for donor 69 ASN N . HBUILD: H , , placed for donor 70 TYR N . HBUILD: H , , placed for donor 71 LEU N . HBUILD: H , , placed for donor 72 GLY N . HBUILD: H , , placed for donor 73 ILE N . HBUILD: H , , placed for donor 74 ASP N . HBUILD: H , , placed for donor 75 GLY N . HBUILD: H , , placed for donor 76 ILE N . HBUILD: H , , placed for donor 78 GLU N . HBUILD: H , , placed for donor 79 PHE N . HBUILD: H , , placed for donor 80 GLY N . HBUILD: H , , placed for donor 81 ARG N . HBUILD: HE , , placed for donor 81 ARG NE . HBUILD: H , , placed for donor 82 CYS N . HBUILD: H , , placed for donor 83 THR N . HBUILD: H , , placed for donor 84 GLN N . HBUILD: H , , placed for donor 85 GLU N . HBUILD: H , , placed for donor 86 LEU N . HBUILD: H , , placed for donor 87 LEU N . HBUILD: H , , placed for donor 88 PHE N . HBUILD: H , , placed for donor 89 GLY N . HBUILD: H , , placed for donor 90 LYS N . HBUILD: H , , placed for donor 91 GLY N . HBUILD: H , , placed for donor 92 SER N . HBUILD: H , , placed for donor 93 ALA N . HBUILD: H , , placed for donor 94 LEU N . HBUILD: H , , placed for donor 95 ILE N . HBUILD: H , , placed for donor 96 ASN N . HBUILD: H , , placed for donor 97 ASP N . HBUILD: H , , placed for donor 98 LYS N . HBUILD: H , , placed for donor 99 ARG N . HBUILD: HE , , placed for donor 99 ARG NE . HBUILD: H , , placed for donor 100 ALA N . HBUILD: H , , placed for donor 101 ARG N . HBUILD: HE , , placed for donor 101 ARG NE . HBUILD: H , , placed for donor 102 THR N . HBUILD: H , , placed for donor 103 ALA N . HBUILD: H , , placed for donor 104 GLN N . HBUILD: H , , placed for donor 105 THR N . HBUILD: H , , placed for donor 107 GLY N . HBUILD: H , , placed for donor 108 GLY N . HBUILD: H , , placed for donor 109 THR N . HBUILD: H , , placed for donor 110 GLY N . HBUILD: H , , placed for donor 111 ALA N . HBUILD: H , , placed for donor 112 LEU N . HBUILD: H , , placed for donor 113 ARG N . HBUILD: HE , , placed for donor 113 ARG NE . HBUILD: H , , placed for donor 114 VAL N . HBUILD: H , , placed for donor 115 ALA N . HBUILD: H , , placed for donor 116 ALA N . HBUILD: H , , placed for donor 117 ASP N . HBUILD: H , , placed for donor 118 PHE N . HBUILD: H , , placed for donor 119 LEU N . HBUILD: H , , placed for donor 120 ALA N . HBUILD: H , , placed for donor 121 LYS N . HBUILD: H , , placed for donor 122 ASN N . HBUILD: H , , placed for donor 123 THR N . HBUILD: H , , placed for donor 124 SER N . HBUILD: H , , placed for donor 125 VAL N . HBUILD: H , , placed for donor 126 LYS N . HBUILD: H , , placed for donor 129 ARG N . HBUILD: HE , , placed for donor 129 ARG NE . HBUILD: H , , placed for donor 133 VAL N . HBUILD: H , , placed for donor 134 TRP N . HBUILD: HE1 , , placed for donor 134 TRP NE1 . HBUILD: H , , placed for donor 135 VAL N . HBUILD: H , , placed for donor 136 SER N . HBUILD: H , , placed for donor 137 ASN N . HBUILD: H , , placed for donor 139 SER N . HBUILD: H , , placed for donor 140 TRP N . HBUILD: HE1 , , placed for donor 140 TRP NE1 . HBUILD: H , , placed for donor 142 ASN N . HBUILD: H , , placed for donor 143 HIS N . HBUILD: HD1 , , placed for donor 143 HIS ND1 . HBUILD: HE2 , , placed for donor 143 HIS NE2 . HBUILD: H , , placed for donor 144 LYS N . HBUILD: H , , placed for donor 145 SER N . HBUILD: H , , placed for donor 146 VAL N . HBUILD: H , , placed for donor 147 PHE N . HBUILD: H , , placed for donor 148 ASN N . HBUILD: H , , placed for donor 149 SER N . HBUILD: H , , placed for donor 150 ALA N . HBUILD: H , , placed for donor 151 GLY N . HBUILD: H , , placed for donor 152 LEU N . HBUILD: H , , placed for donor 154 GLU N . HBUILD: H , , placed for donor 155 VAL N . HBUILD: H , , placed for donor 156 ARG N . HBUILD: HE , , placed for donor 156 ARG NE . HBUILD: H , , placed for donor 157 GLU N . HBUILD: H , , placed for donor 158 TYR N . HBUILD: H , , placed for donor 159 ALA N . HBUILD: H , , placed for donor 160 TYR N . HBUILD: H , , placed for donor 161 TYR N . HBUILD: H , , placed for donor 162 ASP N . HBUILD: H , , placed for donor 163 ALA N . HBUILD: H , , placed for donor 164 GLU N . HBUILD: H , , placed for donor 165 ASN N . HBUILD: H , , placed for donor 166 HIS N . HBUILD: HD1 , , placed for donor 166 HIS ND1 . HBUILD: HE2 , , placed for donor 166 HIS NE2 . HBUILD: H , , placed for donor 167 THR N . HBUILD: H , , placed for donor 168 LEU N . HBUILD: H , , placed for donor 169 ASP N . HBUILD: H , , placed for donor 170 PHE N . HBUILD: H , , placed for donor 171 ASP N . HBUILD: H , , placed for donor 172 ALA N . HBUILD: H , , placed for donor 173 LEU N . HBUILD: H , , placed for donor 174 ILE N . HBUILD: H , , placed for donor 175 ASN N . HBUILD: H , , placed for donor 176 SER N . HBUILD: H , , placed for donor 177 LEU N . HBUILD: H , , placed for donor 178 ASN N . HBUILD: H , , placed for donor 179 GLU N . HBUILD: H , , placed for donor 180 ALA N . HBUILD: H , , placed for donor 181 GLN N . HBUILD: H , , placed for donor 182 ALA N . HBUILD: H , , placed for donor 183 GLY N . HBUILD: H , , placed for donor 184 ASP N . HBUILD: H , , placed for donor 185 VAL N . HBUILD: H , , placed for donor 186 VAL N . HBUILD: H , , placed for donor 187 LEU N . HBUILD: H , , placed for donor 188 PHE N . HBUILD: H , , placed for donor 189 HIS N . HBUILD: HD1 , , placed for donor 189 HIS ND1 . HBUILD: HE2 , , placed for donor 189 HIS NE2 . HBUILD: H , , placed for donor 190 GLY N . HBUILD: H , , placed for donor 191 CYS N . HBUILD: H , , placed for donor 192 CYS N . HBUILD: H , , placed for donor 193 HIS N . HBUILD: HD1 , , placed for donor 193 HIS ND1 . HBUILD: HE2 , , placed for donor 193 HIS NE2 . HBUILD: H , , placed for donor 194 ASN N . HBUILD: H , , placed for donor 196 THR N . HBUILD: H , , placed for donor 197 GLY N . HBUILD: H , , placed for donor 198 ILE N . HBUILD: H , , placed for donor 199 ASP N . HBUILD: H , , placed for donor 201 THR N . HBUILD: H , , placed for donor 202 LEU N . HBUILD: H , , placed for donor 203 GLU N . HBUILD: H , , placed for donor 204 GLN N . HBUILD: H , , placed for donor 205 TRP N . HBUILD: HE1 , , placed for donor 205 TRP NE1 . HBUILD: H , , placed for donor 206 GLN N . HBUILD: H , , placed for donor 207 THR N . HBUILD: H , , placed for donor 208 LEU N . HBUILD: H , , placed for donor 209 ALA N . HBUILD: H , , placed for donor 210 GLN N . HBUILD: H , , placed for donor 211 LEU N . HBUILD: H , , placed for donor 212 SER N . HBUILD: H , , placed for donor 213 VAL N . HBUILD: H , , placed for donor 214 GLU N . HBUILD: H , , placed for donor 215 LYS N . HBUILD: H , , placed for donor 216 GLY N . HBUILD: H , , placed for donor 217 TRP N . HBUILD: HE1 , , placed for donor 217 TRP NE1 . HBUILD: H , , placed for donor 218 LEU N . HBUILD: H , , placed for donor 220 LEU N . HBUILD: H , , placed for donor 221 PHE N . HBUILD: H , , placed for donor 222 ASP N . HBUILD: H , , placed for donor 223 PHE N . HBUILD: H , , placed for donor 224 ALA N . HBUILD: H , , placed for donor 225 TYR N . HBUILD: H , , placed for donor 226 GLN N . HBUILD: H , , placed for donor 227 GLY N . HBUILD: H , , placed for donor 228 PHE N . HBUILD: H , , placed for donor 229 ALA N . HBUILD: H , , placed for donor 230 ARG N . HBUILD: HE , , placed for donor 230 ARG NE . HBUILD: H , , placed for donor 231 GLY N . HBUILD: H , , placed for donor 233 LEU N . HBUILD: H , , placed for donor 234 GLU N . HBUILD: H , , placed for donor 235 GLU N . HBUILD: H , , placed for donor 236 ASP N . HBUILD: H , , placed for donor 237 ALA N . HBUILD: H , , placed for donor 238 GLU N . HBUILD: H , , placed for donor 239 GLY N . HBUILD: H , , placed for donor 240 LEU N . HBUILD: H , , placed for donor 241 ARG N . HBUILD: HE , , placed for donor 241 ARG NE . HBUILD: H , , placed for donor 242 ALA N . HBUILD: H , , placed for donor 243 PHE N . HBUILD: H , , placed for donor 244 ALA N . HBUILD: H , , placed for donor 245 ALA N . HBUILD: H , , placed for donor 246 MET N . HBUILD: H , , placed for donor 247 HIS N . HBUILD: HD1 , , placed for donor 247 HIS ND1 . HBUILD: HE2 , , placed for donor 247 HIS NE2 . HBUILD: H , , placed for donor 248 LYS N . HBUILD: H , , placed for donor 249 GLU N . HBUILD: H , , placed for donor 250 LEU N . HBUILD: H , , placed for donor 251 ILE N . HBUILD: H , , placed for donor 252 VAL N . HBUILD: H , , placed for donor 253 ALA N . HBUILD: H , , placed for donor 254 SER N . HBUILD: H , , placed for donor 255 SER N . HBUILD: H , , placed for donor 256 TYR N . HBUILD: H , , placed for donor 257 SER N . HBUILD: H , , placed for donor 258 ALA N . HBUILD: H , , placed for donor 259 ASN N . HBUILD: H , , placed for donor 260 PHE N . HBUILD: H , , placed for donor 261 GLY N . HBUILD: H , , placed for donor 262 LEU N . HBUILD: H , , placed for donor 263 TYR N . HBUILD: H , , placed for donor 264 ASN N . HBUILD: H , , placed for donor 265 GLU N . HBUILD: H , , placed for donor 266 ARG N . HBUILD: HE , , placed for donor 266 ARG NE . HBUILD: H , , placed for donor 267 VAL N . HBUILD: H , , placed for donor 268 GLY N . HBUILD: H , , placed for donor 269 ALA N . HBUILD: H , , placed for donor 270 CYS N . HBUILD: H , , placed for donor 271 THR N . HBUILD: H , , placed for donor 272 LEU N . HBUILD: H , , placed for donor 273 VAL N . HBUILD: H , , placed for donor 274 ALA N . HBUILD: H , , placed for donor 275 ALA N . HBUILD: H , , placed for donor 276 ASP N . HBUILD: H , , placed for donor 277 SER N . HBUILD: H , , placed for donor 278 GLU N . HBUILD: H , , placed for donor 279 THR N . HBUILD: H , , placed for donor 280 VAL N . HBUILD: H , , placed for donor 281 ASP N . HBUILD: H , , placed for donor 282 ARG N . HBUILD: HE , , placed for donor 282 ARG NE . HBUILD: H , , placed for donor 283 ALA N . HBUILD: H , , placed for donor 284 PHE N . HBUILD: H , , placed for donor 285 SER N . HBUILD: H , , placed for donor 286 GLN N . HBUILD: H , , placed for donor 287 MET N . HBUILD: H , , placed for donor 288 LYS N . HBUILD: H , , placed for donor 289 ALA N . HBUILD: H , , placed for donor 290 ALA N . HBUILD: H , , placed for donor 291 ILE N . HBUILD: H , , placed for donor 292 ARG N . HBUILD: HE , , placed for donor 292 ARG NE . HBUILD: H , , placed for donor 293 ALA N . HBUILD: H , , placed for donor 294 ASN N . HBUILD: H , , placed for donor 295 TYR N . HBUILD: H , , placed for donor 296 SER N . HBUILD: H , , placed for donor 297 ASN N . HBUILD: H , , placed for donor 300 ALA N . HBUILD: H , , placed for donor 301 HIS N . HBUILD: HD1 , , placed for donor 301 HIS ND1 . HBUILD: HE2 , , placed for donor 301 HIS NE2 . HBUILD: H , , placed for donor 302 GLY N . HBUILD: H , , placed for donor 303 ALA N . HBUILD: H , , placed for donor 304 SER N . HBUILD: H , , placed for donor 305 VAL N . HBUILD: H , , placed for donor 306 VAL N . HBUILD: H , , placed for donor 307 ALA N . HBUILD: H , , placed for donor 308 THR N . HBUILD: H , , placed for donor 309 ILE N . HBUILD: H , , placed for donor 310 LEU N . HBUILD: H , , placed for donor 311 SER N . HBUILD: H , , placed for donor 312 ASN N . HBUILD: H , , placed for donor 313 ASP N . HBUILD: H , , placed for donor 314 ALA N . HBUILD: H , , placed for donor 315 LEU N . HBUILD: H , , placed for donor 316 ARG N . HBUILD: HE , , placed for donor 316 ARG NE . HBUILD: H , , placed for donor 317 ALA N . HBUILD: H , , placed for donor 318 ILE N . HBUILD: H , , placed for donor 319 TRP N . HBUILD: HE1 , , placed for donor 319 TRP NE1 . HBUILD: H , , placed for donor 320 GLU N . HBUILD: H , , placed for donor 321 GLN N . HBUILD: H , , placed for donor 322 GLU N . HBUILD: H , , placed for donor 323 LEU N . HBUILD: H , , placed for donor 324 THR N . HBUILD: H , , placed for donor 325 ASP N . HBUILD: H , , placed for donor 326 MET N . HBUILD: H , , placed for donor 327 ARG N . HBUILD: HE , , placed for donor 327 ARG NE . HBUILD: H , , placed for donor 328 GLN N . HBUILD: H , , placed for donor 329 ARG N . HBUILD: HE , , placed for donor 329 ARG NE . HBUILD: H , , placed for donor 330 ILE N . HBUILD: H , , placed for donor 331 GLN N . HBUILD: H , , placed for donor 332 ARG N . HBUILD: HE , , placed for donor 332 ARG NE . HBUILD: H , , placed for donor 333 MET N . HBUILD: H , , placed for donor 334 ARG N . HBUILD: HE , , placed for donor 334 ARG NE . HBUILD: H , , placed for donor 335 GLN N . HBUILD: H , , placed for donor 336 LEU N . HBUILD: H , , placed for donor 337 PHE N . HBUILD: H , , placed for donor 338 VAL N . HBUILD: H , , placed for donor 339 ASN N . HBUILD: H , , placed for donor 340 THR N . HBUILD: H , , placed for donor 341 LEU N . HBUILD: H , , placed for donor 342 GLN N . HBUILD: H , , placed for donor 343 GLU N . HBUILD: H , , placed for donor 344 LYS N . HBUILD: H , , placed for donor 345 GLY N . HBUILD: H , , placed for donor 346 ALA N . HBUILD: H , , placed for donor 347 ASN N . HBUILD: H , , placed for donor 348 ARG N . HBUILD: HE , , placed for donor 348 ARG NE . HBUILD: H , , placed for donor 349 ASP N . HBUILD: H , , placed for donor 350 PHE N . HBUILD: H , , placed for donor 351 SER N . HBUILD: H , , placed for donor 352 PHE N . HBUILD: H , , placed for donor 353 ILE N . HBUILD: H , , placed for donor 354 ILE N . HBUILD: H , , placed for donor 355 LYS N . HBUILD: H , , placed for donor 356 GLN N . HBUILD: H , , placed for donor 357 ASN N . HBUILD: H , , placed for donor 358 GLY N . HBUILD: H , , placed for donor 359 MET N . HBUILD: H , , placed for donor 360 PHE N . HBUILD: H , , placed for donor 361 SER N . HBUILD: H , , placed for donor 362 PHE N . HBUILD: H , , placed for donor 363 SER N . HBUILD: H , , placed for donor 364 GLY N . HBUILD: H , , placed for donor 365 LEU N . HBUILD: H , , placed for donor 366 THR N . HBUILD: H , , placed for donor 367 LYS N . HBUILD: H , , placed for donor 368 GLU N . HBUILD: H , , placed for donor 369 GLN N . HBUILD: H , , placed for donor 370 VAL N . HBUILD: H , , placed for donor 371 LEU N . HBUILD: H , , placed for donor 372 ARG N . HBUILD: HE , , placed for donor 372 ARG NE . HBUILD: H , , placed for donor 373 LEU N . HBUILD: H , , placed for donor 374 ARG N . HBUILD: HE , , placed for donor 374 ARG NE . HBUILD: H , , placed for donor 375 GLU N . HBUILD: H , , placed for donor 376 GLU N . HBUILD: H , , placed for donor 377 PHE N . HBUILD: H , , placed for donor 378 GLY N . HBUILD: H , , placed for donor 379 VAL N . HBUILD: H , , placed for donor 380 TYR N . HBUILD: H , , placed for donor 381 ALA N . HBUILD: H , , placed for donor 382 VAL N . HBUILD: H , , placed for donor 383 ALA N . HBUILD: H , , placed for donor 384 SER N . HBUILD: H , , placed for donor 385 GLY N . HBUILD: H , , placed for donor 386 ARG N . HBUILD: HE , , placed for donor 386 ARG NE . HBUILD: H , , placed for donor 387 VAL N . HBUILD: H , , placed for donor 388 ASN N . HBUILD: H , , placed for donor 389 VAL N . HBUILD: H , , placed for donor 390 ALA N . HBUILD: H , , placed for donor 391 GLY N . HBUILD: H , , placed for donor 392 MET N . HBUILD: H , , placed for donor 393 THR N . HBUILD: H , , placed for donor 395 ASP N . HBUILD: H , , placed for donor 396 ASN N . HBUILD: H , , placed for donor 397 MET N . HBUILD: H , , placed for donor 398 ALA N . HBUILD: H , , placed for donor 400 LEU N . HBUILD: H , , placed for donor 401 CYS N . HBUILD: H , , placed for donor 402 GLU N . HBUILD: H , , placed for donor 403 ALA N . HBUILD: H , , placed for donor 404 ILE N . HBUILD: H , , placed for donor 405 VAL N . HBUILD: H , , placed for donor 406 ALA N . HBUILD: H , , placed for donor 408 VAL N . HBUILD: H , , placed for donor 409 LEU N . HBUILD: HT1 ,HT2 ,HT3 , constructed (spin) for donor 5 MET N . HBUILD: HD21,HD22, , constructed (spin) for donor 8 ASN ND2 . HBUILD: HG1 , , , constructed (spin) for donor 10 THR OG1 . HBUILD: HH11,HH12, , constructed (spin) for donor 25 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 25 ARG NH2 . HBUILD: HH11,HH12, , constructed (spin) for donor 29 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 29 ARG NH2 . HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 32 LYS NZ . HBUILD: HD21,HD22, , constructed (spin) for donor 34 ASN ND2 . HBUILD: HH , , , constructed (spin) for donor 40 TYR OH . HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 41 LYS NZ . HBUILD: HG1 , , , constructed (spin) for donor 44 THR OG1 . HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 46 LYS NZ . HBUILD: HG1 , , , constructed (spin) for donor 47 THR OG1 . HBUILD: HG1 , , , constructed (spin) for donor 51 THR OG1 . HBUILD: HG , , , constructed (spin) for donor 52 SER OG . HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 54 LYS NZ . HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 55 LYS NZ . HBUILD: HE21,HE22, , constructed (spin) for donor 58 GLN NE2 . HBUILD: HH , , , constructed (spin) for donor 59 TYR OH . HBUILD: HD21,HD22, , constructed (spin) for donor 63 ASN ND2 . HBUILD: HG1 , , , constructed (spin) for donor 66 THR OG1 . HBUILD: HG1 , , , constructed (spin) for donor 67 THR OG1 . HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 68 LYS NZ . HBUILD: HD21,HD22, , constructed (spin) for donor 69 ASN ND2 . HBUILD: HH , , , constructed (spin) for donor 70 TYR OH . HBUILD: HH11,HH12, , constructed (spin) for donor 81 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 81 ARG NH2 . HBUILD: HG1 , , , constructed (spin) for donor 83 THR OG1 . HBUILD: HE21,HE22, , constructed (spin) for donor 84 GLN NE2 . HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 90 LYS NZ . HBUILD: HG , , , constructed (spin) for donor 92 SER OG . HBUILD: HD21,HD22, , constructed (spin) for donor 96 ASN ND2 . HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 98 LYS NZ . HBUILD: HH11,HH12, , constructed (spin) for donor 99 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 99 ARG NH2 . HBUILD: HH11,HH12, , constructed (spin) for donor 101 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 101 ARG NH2 . HBUILD: HG1 , , , constructed (spin) for donor 102 THR OG1 . HBUILD: HE21,HE22, , constructed (spin) for donor 104 GLN NE2 . HBUILD: HG1 , , , constructed (spin) for donor 105 THR OG1 . HBUILD: HG1 , , , constructed (spin) for donor 109 THR OG1 . HBUILD: HH11,HH12, , constructed (spin) for donor 113 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 113 ARG NH2 . HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 121 LYS NZ . HBUILD: HD21,HD22, , constructed (spin) for donor 122 ASN ND2 . HBUILD: HG1 , , , constructed (spin) for donor 123 THR OG1 . HBUILD: HG , , , constructed (spin) for donor 124 SER OG . HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 126 LYS NZ . HBUILD: HH11,HH12, , constructed (spin) for donor 129 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 129 ARG NH2 . HBUILD: HG , , , constructed (spin) for donor 136 SER OG . HBUILD: HD21,HD22, , constructed (spin) for donor 137 ASN ND2 . HBUILD: HG , , , constructed (spin) for donor 139 SER OG . HBUILD: HD21,HD22, , constructed (spin) for donor 142 ASN ND2 . HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 144 LYS NZ . HBUILD: HG , , , constructed (spin) for donor 145 SER OG . HBUILD: HD21,HD22, , constructed (spin) for donor 148 ASN ND2 . HBUILD: HG , , , constructed (spin) for donor 149 SER OG . HBUILD: HH11,HH12, , constructed (spin) for donor 156 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 156 ARG NH2 . HBUILD: HH , , , constructed (spin) for donor 158 TYR OH . HBUILD: HH , , , constructed (spin) for donor 160 TYR OH . HBUILD: HH , , , constructed (spin) for donor 161 TYR OH . HBUILD: HD21,HD22, , constructed (spin) for donor 165 ASN ND2 . HBUILD: HG1 , , , constructed (spin) for donor 167 THR OG1 . HBUILD: HD21,HD22, , constructed (spin) for donor 175 ASN ND2 . HBUILD: HG , , , constructed (spin) for donor 176 SER OG . HBUILD: HD21,HD22, , constructed (spin) for donor 178 ASN ND2 . HBUILD: HE21,HE22, , constructed (spin) for donor 181 GLN NE2 . HBUILD: HD21,HD22, , constructed (spin) for donor 194 ASN ND2 . HBUILD: HG1 , , , constructed (spin) for donor 196 THR OG1 . HBUILD: HG1 , , , constructed (spin) for donor 201 THR OG1 . HBUILD: HE21,HE22, , constructed (spin) for donor 204 GLN NE2 . HBUILD: HE21,HE22, , constructed (spin) for donor 206 GLN NE2 . HBUILD: HG1 , , , constructed (spin) for donor 207 THR OG1 . HBUILD: HE21,HE22, , constructed (spin) for donor 210 GLN NE2 . HBUILD: HG , , , constructed (spin) for donor 212 SER OG . HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 215 LYS NZ . HBUILD: HH , , , constructed (spin) for donor 225 TYR OH . HBUILD: HE21,HE22, , constructed (spin) for donor 226 GLN NE2 . HBUILD: HH11,HH12, , constructed (spin) for donor 230 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 230 ARG NH2 . HBUILD: HH11,HH12, , constructed (spin) for donor 241 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 241 ARG NH2 . HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 248 LYS NZ . HBUILD: HG , , , constructed (spin) for donor 254 SER OG . HBUILD: HG , , , constructed (spin) for donor 255 SER OG . HBUILD: HH , , , constructed (spin) for donor 256 TYR OH . HBUILD: HG , , , constructed (spin) for donor 257 SER OG . HBUILD: HD21,HD22, , constructed (spin) for donor 259 ASN ND2 . HBUILD: HH , , , constructed (spin) for donor 263 TYR OH . HBUILD: HD21,HD22, , constructed (spin) for donor 264 ASN ND2 . HBUILD: HH11,HH12, , constructed (spin) for donor 266 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 266 ARG NH2 . HBUILD: HG1 , , , constructed (spin) for donor 271 THR OG1 . HBUILD: HG , , , constructed (spin) for donor 277 SER OG . HBUILD: HG1 , , , constructed (spin) for donor 279 THR OG1 . HBUILD: HH11,HH12, , constructed (spin) for donor 282 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 282 ARG NH2 . HBUILD: HG , , , constructed (spin) for donor 285 SER OG . HBUILD: HE21,HE22, , constructed (spin) for donor 286 GLN NE2 . HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 288 LYS NZ . HBUILD: HH11,HH12, , constructed (spin) for donor 292 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 292 ARG NH2 . HBUILD: HD21,HD22, , constructed (spin) for donor 294 ASN ND2 . HBUILD: HH , , , constructed (spin) for donor 295 TYR OH . HBUILD: HG , , , constructed (spin) for donor 296 SER OG . HBUILD: HD21,HD22, , constructed (spin) for donor 297 ASN ND2 . HBUILD: HG , , , constructed (spin) for donor 304 SER OG . HBUILD: HG1 , , , constructed (spin) for donor 308 THR OG1 . HBUILD: HG , , , constructed (spin) for donor 311 SER OG . HBUILD: HD21,HD22, , constructed (spin) for donor 312 ASN ND2 . HBUILD: HH11,HH12, , constructed (spin) for donor 316 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 316 ARG NH2 . HBUILD: HE21,HE22, , constructed (spin) for donor 321 GLN NE2 . HBUILD: HG1 , , , constructed (spin) for donor 324 THR OG1 . HBUILD: HH11,HH12, , constructed (spin) for donor 327 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 327 ARG NH2 . HBUILD: HE21,HE22, , constructed (spin) for donor 328 GLN NE2 . HBUILD: HH11,HH12, , constructed (spin) for donor 329 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 329 ARG NH2 . HBUILD: HE21,HE22, , constructed (spin) for donor 331 GLN NE2 . HBUILD: HH11,HH12, , constructed (spin) for donor 332 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 332 ARG NH2 . HBUILD: HH11,HH12, , constructed (spin) for donor 334 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 334 ARG NH2 . HBUILD: HE21,HE22, , constructed (spin) for donor 335 GLN NE2 . HBUILD: HD21,HD22, , constructed (spin) for donor 339 ASN ND2 . HBUILD: HG1 , , , constructed (spin) for donor 340 THR OG1 . HBUILD: HE21,HE22, , constructed (spin) for donor 342 GLN NE2 . HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 344 LYS NZ . HBUILD: HD21,HD22, , constructed (spin) for donor 347 ASN ND2 . HBUILD: HH11,HH12, , constructed (spin) for donor 348 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 348 ARG NH2 . HBUILD: HG , , , constructed (spin) for donor 351 SER OG . HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 355 LYS NZ . HBUILD: HE21,HE22, , constructed (spin) for donor 356 GLN NE2 . HBUILD: HD21,HD22, , constructed (spin) for donor 357 ASN ND2 . HBUILD: HG , , , constructed (spin) for donor 361 SER OG . HBUILD: HG , , , constructed (spin) for donor 363 SER OG . HBUILD: HG1 , , , constructed (spin) for donor 366 THR OG1 . HBUILD: HZ1 ,HZ2 ,HZ3 , constructed (spin) for donor 367 LYS NZ . HBUILD: HE21,HE22, , constructed (spin) for donor 369 GLN NE2 . HBUILD: HH11,HH12, , constructed (spin) for donor 372 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 372 ARG NH2 . HBUILD: HH11,HH12, , constructed (spin) for donor 374 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 374 ARG NH2 . HBUILD: HH , , , constructed (spin) for donor 380 TYR OH . HBUILD: HG , , , constructed (spin) for donor 384 SER OG . HBUILD: HH11,HH12, , constructed (spin) for donor 386 ARG NH1 . HBUILD: HH21,HH22, , constructed (spin) for donor 386 ARG NH2 . HBUILD: HD21,HD22, , constructed (spin) for donor 388 ASN ND2 . HBUILD: HG1 , , , constructed (spin) for donor 393 THR OG1 . HBUILD: HD21,HD22, , constructed (spin) for donor 396 ASN ND2 . HBUILD: H3 , , , constructed (spin) for donor 413 PMP O3 . HBUILD: H41 ,H42 , , constructed (spin) for donor 413 PMP N4 . X-PLOR> X-PLOR> constraints fix=( not hydrogen ) end {* Minimize hydrogen positions. *} SELRPN: 3081 atoms have been selected out of 3777 X-PLOR> flags include vdw elec end X-PLOR> minimize powell POWELL> nstep=40 POWELL> end POWELL: number of degrees of freedom= 2088 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9352 exclusions and 6825 interactions(1-4) %atoms " -5 -MET -CB " and " -6 -PHE -H " only 1.21 A apart %atoms " -10 -THR -CG2 " and " -11 -ALA -H " only 1.48 A apart %atoms " -17 -ILE -C " and " -19 -GLY -N " only 1.42 A apart %atoms " -17 -ILE -C " and " -19 -GLY -H " only 0.91 A apart %atoms " -17 -ILE -O " and " -19 -GLY -N " only 0.95 A apart %atoms " -17 -ILE -O " and " -19 -GLY -H " only 1.46 A apart %atoms " -18 -LEU -N " and " -19 -GLY -H " only 1.29 A apart %atoms " -26 -ALA -C " and " -28 -GLU -H " only 1.35 A apart %atoms " -26 -ALA -O " and " -28 -GLU -H " only 0.98 A apart %atoms " -31 -GLY -O " and " -33 -ILE -N " only 1.48 A apart %atoms " -32 -LYS -CD " and " -400 -LEU -CD1 " only 1.06 A apart %atoms " -32 -LYS -HZ3 " and " -35 -LEU -CD2 " only 1.00 A apart %atoms " -34 -ASN -O " and " -36 -GLY -H " only 1.44 A apart %atoms " -39 -VAL -CG1 " and " -40 -TYR -H " only 0.79 A apart %atoms " -41 -LYS -HZ1 " and " -329 -ARG -NH2 " only 1.39 A apart %atoms " -41 -LYS -HZ3 " and " -329 -ARG -NE " only 1.26 A apart %atoms " -41 -LYS -HZ3 " and " -329 -ARG -CZ " only 0.83 A apart %atoms " -41 -LYS -HZ3 " and " -329 -ARG -NH2 " only 1.42 A apart %atoms " -42 -ASP -OD1 " and " -44 -THR -OG1 " only 1.46 A apart %atoms " -42 -ASP -O " and " -44 -THR -H " only 0.96 A apart %atoms " -43 -GLU -N " and " -329 -ARG -HH12" only 1.46 A apart %atoms " -51 -THR -O " and " -53 -VAL -H " only 1.16 A apart %atoms " -53 -VAL -H " and " -54 -LYS -H " only 1.40 A apart %atoms " -59 -TYR -O " and " -63 -ASN -ND2 " only 1.25 A apart %atoms " -59 -TYR -O " and " -63 -ASN -HD21" only 1.28 A apart %atoms " -59 -TYR -O " and " -63 -ASN -HD22" only 1.31 A apart %atoms " -63 -ASN -H " and " -63 -ASN -HD21" only 1.30 A apart %atoms " -64 -GLU -OE2 " and " -68 -LYS -HZ1 " only 1.12 A apart %atoms " -67 -THR -OG1 " and " -68 -LYS -H " only 1.16 A apart %atoms " -69 -ASN -HD21" and " -70 -TYR -H " only 1.27 A apart %atoms " -76 -ILE -O " and " -78 -GLU -H " only 1.25 A apart %atoms " -78 -GLU -N " and " -79 -PHE -H " only 1.46 A apart %atoms " -97 -ASP -N " and " -98 -LYS -H " only 1.49 A apart %atoms " -97 -ASP -H " and " -98 -LYS -H " only 1.33 A apart %atoms " -101 -ARG -HH21" and " -281 -ASP -OD2 " only 0.86 A apart %atoms " -101 -ARG -O " and " -272 -LEU -H " only 1.28 A apart %atoms " -107 -GLY -O " and " -110 -GLY -H " only 1.30 A apart %atoms " -108 -GLY -CA " and " -413 -PMP -OP3 " only 1.19 A apart %atoms " -113 -ARG -HH12" and " -117 -ASP -OD1 " only 1.36 A apart %atoms " -119 -LEU -O " and " -123 -THR -HG1 " only 1.43 A apart %atoms " -121 -LYS -CG " and " -122 -ASN -H " only 1.20 A apart %atoms " -121 -LYS -NZ " and " -286 -GLN -OE1 " only 1.21 A apart %atoms " -121 -LYS -HZ1 " and " -286 -GLN -CG " only 1.43 A apart %atoms " -121 -LYS -HZ1 " and " -286 -GLN -CD " only 0.82 A apart %atoms " -121 -LYS -HZ1 " and " -286 -GLN -OE1 " only 1.05 A apart %atoms " -121 -LYS -HZ3 " and " -286 -GLN -OE1 " only 1.29 A apart %atoms " -129 -ARG -O " and " -185 -VAL -CG1 " only 1.07 A apart %atoms " -137 -ASN -HD22" and " -157 -GLU -OE2 " only 1.33 A apart %atoms " -139 -SER -OG " and " -140 -TRP -H " only 1.43 A apart %atoms " -147 -PHE -O " and " -152 -LEU -O " only 1.44 A apart %atoms " -149 -SER -O " and " -151 -GLY -H " only 1.22 A apart %atoms " -150 -ALA -O " and " -152 -LEU -H " only 0.99 A apart %atoms " -164 -GLU -C " and " -165 -ASN -O " only 1.40 A apart %atoms " -164 -GLU -O " and " -165 -ASN -O " only 1.28 A apart %atoms " -171 -ASP -O " and " -175 -ASN -HD21" only 1.47 A apart %atoms " -173 -LEU -O " and " -177 -LEU -H " only 1.40 A apart %atoms " -189 -HIS -HD1 " and " -193 -HIS -CB " only 1.37 A apart %atoms " -194 -ASN -O " and " -196 -THR -H " only 1.41 A apart %atoms " -196 -THR -O " and " -198 -ILE -H " only 1.12 A apart %atoms " -203 -GLU -O " and " -207 -THR -OG1 " only 1.39 A apart %atoms " -203 -GLU -O " and " -207 -THR -HG1 " only 1.50 A apart %atoms " -220 -LEU -O " and " -251 -ILE -O " only 1.41 A apart %atoms " -226 -GLN -O " and " -228 -PHE -H " only 1.10 A apart %atoms " -231 -GLY -O " and " -234 -GLU -H " only 1.34 A apart %atoms " -235 -GLU -O " and " -239 -GLY -H " only 1.46 A apart %atoms " -260 -PHE -CD2 " and " -319 -TRP -HE1 " only 1.32 A apart %atoms " -263 -TYR -O " and " -265 -GLU -N " only 1.44 A apart %atoms " -263 -TYR -O " and " -265 -GLU -H " only 0.79 A apart %atoms " -266 -ARG -HH12" and " -413 -PMP -OP3 " only 1.31 A apart %atoms " -266 -ARG -HH22" and " -413 -PMP -OP2 " only 0.65 A apart %atoms " -307 -ALA -O " and " -311 -SER -OG " only 1.19 A apart %atoms " -314 -ALA -O " and " -318 -ILE -CD1 " only 1.29 A apart %atoms " -321 -GLN -NE2 " and " -325 -ASP -OD1 " only 1.22 A apart %atoms " -321 -GLN -HE21" and " -321 -GLN -C " only 1.48 A apart %atoms " -321 -GLN -HE21" and " -321 -GLN -O " only 1.37 A apart %atoms " -321 -GLN -HE22" and " -325 -ASP -OD1 " only 0.53 A apart %atoms " -323 -LEU -O " and " -327 -ARG -H " only 1.37 A apart %atoms " -334 -ARG -NH1 " and " -361 -SER -HG " only 1.22 A apart %atoms " -334 -ARG -HH12" and " -361 -SER -OG " only 1.47 A apart %atoms " -334 -ARG -HH12" and " -361 -SER -HG " only 0.98 A apart %atoms " -334 -ARG -NH2 " and " -360 -PHE -O " only 1.29 A apart %atoms " -334 -ARG -HH22" and " -360 -PHE -O " only 0.89 A apart %atoms " -334 -ARG -HH22" and " -361 -SER -OG " only 1.06 A apart %atoms " -340 -THR -O " and " -343 -GLU -H " only 1.37 A apart %atoms " -346 -ALA -C " and " -347 -ASN -HD21" only 1.31 A apart %atoms " -346 -ALA -O " and " -347 -ASN -HD21" only 1.11 A apart %atoms " -348 -ARG -NH1 " and " -363 -SER -HG " only 1.25 A apart %atoms " -348 -ARG -HH11" and " -363 -SER -HG " only 1.42 A apart %atoms " -348 -ARG -HH12" and " -363 -SER -OG " only 0.79 A apart %atoms " -348 -ARG -HH12" and " -363 -SER -HG " only 0.99 A apart %atoms " -359 -MET -H " and " -360 -PHE -H " only 1.39 A apart %atoms " -365 -LEU -O " and " -367 -LYS -H " only 0.98 A apart %atoms " -367 -LYS -HZ2 " and " -368 -GLU -CG " only 1.38 A apart %atoms " -367 -LYS -O " and " -369 -GLN -N " only 1.35 A apart %atoms " -367 -LYS -O " and " -369 -GLN -H " only 0.89 A apart %atoms " -367 -LYS -O " and " -370 -VAL -H " only 1.45 A apart %atoms " -372 -ARG -O " and " -375 -GLU -CB " only 1.40 A apart %atoms " -373 -LEU -O " and " -378 -GLY -H " only 1.38 A apart %atoms " -375 -GLU -C " and " -377 -PHE -H " only 0.98 A apart %atoms " -375 -GLU -O " and " -377 -PHE -H " only 1.42 A apart %atoms " -388 -ASN -HD21" and " -388 -ASN -O " only 1.16 A apart %atoms " -388 -ASN -HD21" and " -391 -GLY -H " only 1.08 A apart %atoms " -389 -VAL -O " and " -392 -MET -H " only 1.17 A apart %atoms " -413 -PMP -H3 " and " -413 -PMP -H41 " only 0.88 A apart NBONDS: found 137968 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =0.92E+07 grad(E)=832879.202 E(BOND)=8562.126 E(ANGL)=15576.589 | | E(DIHE)=7310.507 E(VDW )=0.92E+07 E(ELEC)=-8132.158 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =0.91E+07 grad(E)=851455.064 E(BOND)=8562.160 E(ANGL)=15576.597 | | E(DIHE)=7310.506 E(VDW )=0.90E+07 E(ELEC)=-8132.381 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =0.56E+07 grad(E)=376457.071 E(BOND)=8563.988 E(ANGL)=15578.942 | | E(DIHE)=7310.501 E(VDW )=0.56E+07 E(ELEC)=-8114.911 | ------------------------------------------------------------------------------- %atoms " -5 -MET -CB " and " -6 -PHE -H " only 1.21 A apart %atoms " -10 -THR -CG2 " and " -11 -ALA -H " only 1.48 A apart %atoms " -17 -ILE -C " and " -19 -GLY -N " only 1.42 A apart %atoms " -17 -ILE -C " and " -19 -GLY -H " only 0.95 A apart %atoms " -17 -ILE -O " and " -19 -GLY -N " only 0.95 A apart %atoms " -17 -ILE -O " and " -19 -GLY -H " only 1.49 A apart %atoms " -18 -LEU -N " and " -19 -GLY -H " only 1.30 A apart %atoms " -26 -ALA -C " and " -28 -GLU -H " only 1.35 A apart %atoms " -26 -ALA -O " and " -28 -GLU -H " only 0.98 A apart %atoms " -31 -GLY -O " and " -33 -ILE -N " only 1.48 A apart %atoms " -32 -LYS -CD " and " -400 -LEU -CD1 " only 1.06 A apart %atoms " -32 -LYS -HZ3 " and " -35 -LEU -CD2 " only 1.01 A apart %atoms " -34 -ASN -O " and " -36 -GLY -H " only 1.44 A apart %atoms " -39 -VAL -CG1 " and " -40 -TYR -H " only 1.23 A apart %atoms " -41 -LYS -HZ1 " and " -329 -ARG -NH2 " only 1.39 A apart %atoms " -41 -LYS -HZ3 " and " -329 -ARG -NE " only 1.28 A apart %atoms " -41 -LYS -HZ3 " and " -329 -ARG -CZ " only 0.89 A apart %atoms " -41 -LYS -HZ3 " and " -329 -ARG -NH2 " only 1.45 A apart %atoms " -42 -ASP -OD1 " and " -44 -THR -OG1 " only 1.46 A apart %atoms " -42 -ASP -O " and " -44 -THR -H " only 0.96 A apart %atoms " -43 -GLU -N " and " -329 -ARG -HH12" only 1.46 A apart %atoms " -51 -THR -O " and " -53 -VAL -H " only 1.16 A apart %atoms " -53 -VAL -H " and " -54 -LYS -H " only 1.40 A apart %atoms " -59 -TYR -O " and " -63 -ASN -ND2 " only 1.25 A apart %atoms " -59 -TYR -O " and " -63 -ASN -HD21" only 1.28 A apart %atoms " -59 -TYR -O " and " -63 -ASN -HD22" only 1.31 A apart %atoms " -63 -ASN -H " and " -63 -ASN -HD21" only 1.30 A apart %atoms " -64 -GLU -OE2 " and " -68 -LYS -HZ1 " only 1.12 A apart %atoms " -67 -THR -OG1 " and " -68 -LYS -H " only 1.16 A apart %atoms " -69 -ASN -HD21" and " -70 -TYR -H " only 1.27 A apart %atoms " -76 -ILE -O " and " -78 -GLU -H " only 1.25 A apart %atoms " -78 -GLU -N " and " -79 -PHE -H " only 1.46 A apart %atoms " -97 -ASP -N " and " -98 -LYS -H " only 1.49 A apart %atoms " -97 -ASP -H " and " -98 -LYS -H " only 1.33 A apart %atoms " -101 -ARG -HH21" and " -281 -ASP -OD2 " only 0.86 A apart %atoms " -101 -ARG -O " and " -272 -LEU -H " only 1.28 A apart %atoms " -107 -GLY -O " and " -110 -GLY -H " only 1.30 A apart %atoms " -108 -GLY -CA " and " -413 -PMP -OP3 " only 1.19 A apart %atoms " -113 -ARG -HH12" and " -117 -ASP -OD1 " only 1.36 A apart %atoms " -119 -LEU -O " and " -123 -THR -HG1 " only 1.43 A apart %atoms " -121 -LYS -CG " and " -122 -ASN -H " only 1.20 A apart %atoms " -121 -LYS -NZ " and " -286 -GLN -OE1 " only 1.21 A apart %atoms " -121 -LYS -HZ1 " and " -286 -GLN -CG " only 1.45 A apart %atoms " -121 -LYS -HZ1 " and " -286 -GLN -CD " only 0.89 A apart %atoms " -121 -LYS -HZ1 " and " -286 -GLN -OE1 " only 1.06 A apart %atoms " -121 -LYS -HZ3 " and " -286 -GLN -OE1 " only 1.29 A apart %atoms " -129 -ARG -O " and " -185 -VAL -CG1 " only 1.07 A apart %atoms " -137 -ASN -HD22" and " -157 -GLU -OE2 " only 1.33 A apart %atoms " -139 -SER -OG " and " -140 -TRP -H " only 1.43 A apart %atoms " -147 -PHE -O " and " -152 -LEU -O " only 1.44 A apart %atoms " -149 -SER -O " and " -151 -GLY -H " only 1.22 A apart %atoms " -150 -ALA -O " and " -152 -LEU -H " only 0.99 A apart %atoms " -164 -GLU -C " and " -165 -ASN -O " only 1.40 A apart %atoms " -164 -GLU -O " and " -165 -ASN -O " only 1.28 A apart %atoms " -171 -ASP -O " and " -175 -ASN -HD21" only 1.47 A apart %atoms " -173 -LEU -O " and " -177 -LEU -H " only 1.40 A apart %atoms " -189 -HIS -HD1 " and " -193 -HIS -CB " only 1.37 A apart %atoms " -194 -ASN -O " and " -196 -THR -H " only 1.41 A apart %atoms " -196 -THR -O " and " -198 -ILE -H " only 1.12 A apart %atoms " -203 -GLU -O " and " -207 -THR -OG1 " only 1.39 A apart %atoms " -203 -GLU -O " and " -207 -THR -HG1 " only 1.50 A apart %atoms " -220 -LEU -O " and " -251 -ILE -O " only 1.41 A apart %atoms " -226 -GLN -O " and " -228 -PHE -H " only 1.10 A apart %atoms " -231 -GLY -O " and " -234 -GLU -H " only 1.34 A apart %atoms " -235 -GLU -O " and " -239 -GLY -H " only 1.46 A apart %atoms " -260 -PHE -CD2 " and " -319 -TRP -HE1 " only 1.32 A apart %atoms " -263 -TYR -O " and " -265 -GLU -N " only 1.44 A apart %atoms " -263 -TYR -O " and " -265 -GLU -H " only 0.82 A apart %atoms " -266 -ARG -HH12" and " -413 -PMP -OP3 " only 1.31 A apart %atoms " -266 -ARG -HH22" and " -413 -PMP -OP2 " only 1.17 A apart %atoms " -307 -ALA -O " and " -311 -SER -OG " only 1.19 A apart %atoms " -314 -ALA -O " and " -318 -ILE -CD1 " only 1.29 A apart %atoms " -321 -GLN -NE2 " and " -325 -ASP -OD1 " only 1.22 A apart %atoms " -321 -GLN -HE21" and " -321 -GLN -C " only 1.48 A apart %atoms " -321 -GLN -HE21" and " -321 -GLN -O " only 1.37 A apart %atoms " -323 -LEU -O " and " -327 -ARG -H " only 1.37 A apart %atoms " -334 -ARG -NH1 " and " -361 -SER -HG " only 1.22 A apart %atoms " -334 -ARG -HH12" and " -361 -SER -OG " only 1.47 A apart %atoms " -334 -ARG -HH12" and " -361 -SER -HG " only 0.98 A apart %atoms " -334 -ARG -NH2 " and " -360 -PHE -O " only 1.29 A apart %atoms " -334 -ARG -HH22" and " -360 -PHE -O " only 0.90 A apart %atoms " -334 -ARG -HH22" and " -361 -SER -OG " only 1.06 A apart %atoms " -340 -THR -O " and " -343 -GLU -H " only 1.37 A apart %atoms " -346 -ALA -C " and " -347 -ASN -HD21" only 1.31 A apart %atoms " -346 -ALA -O " and " -347 -ASN -HD21" only 1.11 A apart %atoms " -348 -ARG -NH1 " and " -363 -SER -HG " only 1.25 A apart %atoms " -348 -ARG -HH11" and " -363 -SER -HG " only 1.42 A apart %atoms " -348 -ARG -HH12" and " -363 -SER -OG " only 0.80 A apart %atoms " -348 -ARG -HH12" and " -363 -SER -HG " only 0.99 A apart %atoms " -359 -MET -H " and " -360 -PHE -H " only 1.39 A apart %atoms " -365 -LEU -O " and " -367 -LYS -H " only 0.99 A apart %atoms " -367 -LYS -HZ2 " and " -368 -GLU -CG " only 1.38 A apart %atoms " -367 -LYS -O " and " -369 -GLN -N " only 1.35 A apart %atoms " -367 -LYS -O " and " -369 -GLN -H " only 0.90 A apart %atoms " -367 -LYS -O " and " -370 -VAL -H " only 1.45 A apart %atoms " -372 -ARG -O " and " -375 -GLU -CB " only 1.40 A apart %atoms " -373 -LEU -O " and " -378 -GLY -H " only 1.38 A apart %atoms " -375 -GLU -C " and " -377 -PHE -H " only 1.00 A apart %atoms " -375 -GLU -O " and " -377 -PHE -H " only 1.43 A apart %atoms " -388 -ASN -HD21" and " -388 -ASN -O " only 1.16 A apart %atoms " -388 -ASN -HD21" and " -391 -GLY -H " only 1.08 A apart %atoms " -389 -VAL -O " and " -392 -MET -H " only 1.17 A apart %atoms " -413 -PMP -H3 " and " -413 -PMP -H41 " only 0.88 A apart NBONDS: found 137956 intra-atom interactions --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =0.45E+07 grad(E)=358008.245 E(BOND)=9180.130 E(ANGL)=15640.279 | | E(DIHE)=7313.838 E(VDW )=0.45E+07 E(ELEC)=-8070.982 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =0.44E+07 grad(E)=357822.700 E(BOND)=9180.547 E(ANGL)=15640.572 | | E(DIHE)=7313.790 E(VDW )=0.44E+07 E(ELEC)=-8071.731 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =0.43E+07 grad(E)=357627.935 E(BOND)=9184.880 E(ANGL)=15642.507 | | E(DIHE)=7313.692 E(VDW )=0.43E+07 E(ELEC)=-8072.975 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =0.43E+07 grad(E)=357590.896 E(BOND)=9193.616 E(ANGL)=15646.601 | | E(DIHE)=7313.707 E(VDW )=0.43E+07 E(ELEC)=-8072.592 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =0.42E+07 grad(E)=357579.954 E(BOND)=9207.961 E(ANGL)=15655.131 | | E(DIHE)=7313.932 E(VDW )=0.42E+07 E(ELEC)=-8070.345 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =0.42E+07 grad(E)=357576.881 E(BOND)=9219.021 E(ANGL)=15656.831 | | E(DIHE)=7314.274 E(VDW )=0.42E+07 E(ELEC)=-8063.014 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =0.42E+07 grad(E)=357572.717 E(BOND)=9273.405 E(ANGL)=15666.080 | | E(DIHE)=7316.591 E(VDW )=0.42E+07 E(ELEC)=-8037.730 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =0.42E+07 grad(E)=357571.743 E(BOND)=9351.333 E(ANGL)=15681.902 | | E(DIHE)=7321.061 E(VDW )=0.42E+07 E(ELEC)=-8014.125 | ------------------------------------------------------------------------------- %atoms " -5 -MET -CB " and " -6 -PHE -H " only 1.49 A apart %atoms " -17 -ILE -C " and " -19 -GLY -N " only 1.42 A apart %atoms " -17 -ILE -C " and " -19 -GLY -H " only 1.38 A apart %atoms " -17 -ILE -O " and " -19 -GLY -N " only 0.95 A apart %atoms " -18 -LEU -N " and " -19 -GLY -H " only 1.48 A apart %atoms " -26 -ALA -O " and " -28 -GLU -H " only 1.27 A apart %atoms " -31 -GLY -O " and " -33 -ILE -N " only 1.48 A apart %atoms " -32 -LYS -CD " and " -400 -LEU -CD1 " only 1.06 A apart %atoms " -34 -ASN -O " and " -36 -GLY -H " only 1.45 A apart %atoms " -39 -VAL -CG1 " and " -40 -TYR -H " only 1.46 A apart %atoms " -41 -LYS -HZ1 " and " -329 -ARG -NH2 " only 1.39 A apart %atoms " -41 -LYS -HZ3 " and " -329 -ARG -NE " only 1.44 A apart %atoms " -41 -LYS -HZ3 " and " -329 -ARG -CZ " only 1.29 A apart %atoms " -42 -ASP -OD1 " and " -44 -THR -OG1 " only 1.46 A apart %atoms " -42 -ASP -O " and " -44 -THR -H " only 1.29 A apart %atoms " -43 -GLU -N " and " -329 -ARG -HH12" only 1.46 A apart %atoms " -51 -THR -O " and " -53 -VAL -H " only 1.20 A apart %atoms " -53 -VAL -H " and " -54 -LYS -H " only 1.39 A apart %atoms " -59 -TYR -O " and " -63 -ASN -ND2 " only 1.25 A apart %atoms " -59 -TYR -O " and " -63 -ASN -HD21" only 1.29 A apart %atoms " -59 -TYR -O " and " -63 -ASN -HD22" only 1.32 A apart %atoms " -63 -ASN -H " and " -63 -ASN -HD21" only 1.29 A apart %atoms " -64 -GLU -OE2 " and " -68 -LYS -HZ1 " only 1.16 A apart %atoms " -67 -THR -OG1 " and " -68 -LYS -H " only 1.21 A apart %atoms " -69 -ASN -HD21" and " -70 -TYR -H " only 1.27 A apart %atoms " -76 -ILE -O " and " -78 -GLU -H " only 1.27 A apart %atoms " -78 -GLU -N " and " -79 -PHE -H " only 1.46 A apart %atoms " -97 -ASP -N " and " -98 -LYS -H " only 1.49 A apart %atoms " -97 -ASP -H " and " -98 -LYS -H " only 1.33 A apart %atoms " -101 -ARG -HH21" and " -281 -ASP -OD2 " only 1.31 A apart %atoms " -101 -ARG -O " and " -272 -LEU -H " only 1.29 A apart %atoms " -107 -GLY -O " and " -110 -GLY -H " only 1.31 A apart %atoms " -108 -GLY -CA " and " -413 -PMP -OP3 " only 1.19 A apart %atoms " -113 -ARG -HH12" and " -117 -ASP -OD1 " only 1.36 A apart %atoms " -119 -LEU -O " and " -123 -THR -HG1 " only 1.43 A apart %atoms " -121 -LYS -CG " and " -122 -ASN -H " only 1.49 A apart %atoms " -121 -LYS -NZ " and " -286 -GLN -OE1 " only 1.21 A apart %atoms " -121 -LYS -HZ1 " and " -286 -GLN -CD " only 1.30 A apart %atoms " -121 -LYS -HZ1 " and " -286 -GLN -OE1 " only 1.22 A apart %atoms " -121 -LYS -HZ3 " and " -286 -GLN -OE1 " only 1.30 A apart %atoms " -129 -ARG -O " and " -185 -VAL -CG1 " only 1.07 A apart %atoms " -137 -ASN -HD22" and " -157 -GLU -OE2 " only 1.34 A apart %atoms " -139 -SER -OG " and " -140 -TRP -H " only 1.43 A apart %atoms " -147 -PHE -O " and " -152 -LEU -O " only 1.44 A apart %atoms " -149 -SER -O " and " -151 -GLY -H " only 1.24 A apart %atoms " -150 -ALA -O " and " -152 -LEU -H " only 1.25 A apart %atoms " -164 -GLU -C " and " -165 -ASN -O " only 1.40 A apart %atoms " -164 -GLU -O " and " -165 -ASN -O " only 1.28 A apart %atoms " -171 -ASP -O " and " -175 -ASN -HD21" only 1.47 A apart %atoms " -173 -LEU -O " and " -177 -LEU -H " only 1.40 A apart %atoms " -189 -HIS -HD1 " and " -193 -HIS -CB " only 1.44 A apart %atoms " -194 -ASN -O " and " -196 -THR -H " only 1.41 A apart %atoms " -196 -THR -O " and " -198 -ILE -H " only 1.18 A apart %atoms " -203 -GLU -O " and " -207 -THR -OG1 " only 1.39 A apart %atoms " -203 -GLU -O " and " -207 -THR -HG1 " only 1.50 A apart %atoms " -220 -LEU -O " and " -251 -ILE -O " only 1.41 A apart %atoms " -226 -GLN -O " and " -228 -PHE -H " only 1.18 A apart %atoms " -231 -GLY -O " and " -234 -GLU -H " only 1.35 A apart %atoms " -235 -GLU -O " and " -239 -GLY -H " only 1.46 A apart %atoms " -260 -PHE -CD2 " and " -319 -TRP -HE1 " only 1.39 A apart %atoms " -263 -TYR -O " and " -265 -GLU -N " only 1.44 A apart %atoms " -263 -TYR -O " and " -265 -GLU -H " only 1.19 A apart %atoms " -266 -ARG -HH12" and " -413 -PMP -OP3 " only 1.32 A apart %atoms " -266 -ARG -HH22" and " -413 -PMP -OP2 " only 1.22 A apart %atoms " -307 -ALA -O " and " -311 -SER -OG " only 1.19 A apart %atoms " -314 -ALA -O " and " -318 -ILE -CD1 " only 1.29 A apart %atoms " -321 -GLN -NE2 " and " -325 -ASP -OD1 " only 1.22 A apart %atoms " -321 -GLN -HE21" and " -321 -GLN -C " only 1.50 A apart %atoms " -321 -GLN -HE21" and " -321 -GLN -O " only 1.38 A apart %atoms " -323 -LEU -O " and " -327 -ARG -H " only 1.37 A apart %atoms " -334 -ARG -NH1 " and " -361 -SER -HG " only 1.25 A apart %atoms " -334 -ARG -HH12" and " -361 -SER -OG " only 1.47 A apart %atoms " -334 -ARG -HH12" and " -361 -SER -HG " only 1.00 A apart %atoms " -334 -ARG -NH2 " and " -360 -PHE -O " only 1.29 A apart %atoms " -334 -ARG -HH22" and " -360 -PHE -O " only 1.18 A apart %atoms " -334 -ARG -HH22" and " -361 -SER -OG " only 1.03 A apart %atoms " -334 -ARG -HH22" and " -361 -SER -HG " only 1.47 A apart %atoms " -340 -THR -O " and " -343 -GLU -H " only 1.37 A apart %atoms " -346 -ALA -C " and " -347 -ASN -HD21" only 1.41 A apart %atoms " -346 -ALA -O " and " -347 -ASN -HD21" only 1.21 A apart %atoms " -348 -ARG -NH1 " and " -363 -SER -HG " only 1.27 A apart %atoms " -348 -ARG -HH11" and " -363 -SER -HG " only 1.44 A apart %atoms " -348 -ARG -HH12" and " -363 -SER -OG " only 1.20 A apart %atoms " -348 -ARG -HH12" and " -363 -SER -HG " only 1.24 A apart %atoms " -359 -MET -H " and " -360 -PHE -H " only 1.39 A apart %atoms " -365 -LEU -O " and " -367 -LYS -H " only 1.25 A apart %atoms " -367 -LYS -HZ2 " and " -368 -GLU -CG " only 1.41 A apart %atoms " -367 -LYS -O " and " -369 -GLN -N " only 1.35 A apart %atoms " -367 -LYS -O " and " -369 -GLN -H " only 1.35 A apart %atoms " -367 -LYS -O " and " -370 -VAL -H " only 1.45 A apart %atoms " -372 -ARG -O " and " -375 -GLU -CB " only 1.40 A apart %atoms " -373 -LEU -O " and " -378 -GLY -H " only 1.39 A apart %atoms " -375 -GLU -C " and " -377 -PHE -H " only 1.49 A apart %atoms " -388 -ASN -HD21" and " -388 -ASN -O " only 1.20 A apart %atoms " -388 -ASN -HD21" and " -391 -GLY -H " only 1.08 A apart %atoms " -389 -VAL -O " and " -392 -MET -H " only 1.20 A apart %atoms " -413 -PMP -H3 " and " -413 -PMP -H41 " only 0.89 A apart NBONDS: found 137957 intra-atom interactions --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =0.42E+07 grad(E)=357571.404 E(BOND)=9466.324 E(ANGL)=15711.368 | | E(DIHE)=7329.241 E(VDW )=0.42E+07 E(ELEC)=-7989.346 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =0.42E+07 grad(E)=357571.377 E(BOND)=9481.053 E(ANGL)=15715.424 | | E(DIHE)=7331.150 E(VDW )=0.42E+07 E(ELEC)=-7983.133 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =0.42E+07 grad(E)=357571.455 E(BOND)=9549.813 E(ANGL)=15734.355 | | E(DIHE)=7341.811 E(VDW )=0.42E+07 E(ELEC)=-7967.654 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =0.42E+07 grad(E)=357571.609 E(BOND)=9668.459 E(ANGL)=15772.135 | | E(DIHE)=7367.960 E(VDW )=0.42E+07 E(ELEC)=-7952.882 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =0.42E+07 grad(E)=357571.665 E(BOND)=9734.401 E(ANGL)=15810.146 | | E(DIHE)=7372.632 E(VDW )=0.42E+07 E(ELEC)=-7932.763 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =0.42E+07 grad(E)=357571.742 E(BOND)=9806.361 E(ANGL)=15873.225 | | E(DIHE)=7379.809 E(VDW )=0.42E+07 E(ELEC)=-7913.705 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =0.42E+07 grad(E)=357571.815 E(BOND)=9764.381 E(ANGL)=15899.881 | | E(DIHE)=7393.407 E(VDW )=0.42E+07 E(ELEC)=-7908.791 | ------------------------------------------------------------------------------- %atoms " -17 -ILE -C " and " -19 -GLY -N " only 1.42 A apart %atoms " -17 -ILE -O " and " -19 -GLY -N " only 0.95 A apart %atoms " -31 -GLY -O " and " -33 -ILE -N " only 1.48 A apart %atoms " -32 -LYS -CD " and " -400 -LEU -CD1 " only 1.06 A apart %atoms " -41 -LYS -HZ1 " and " -329 -ARG -NH2 " only 1.48 A apart %atoms " -42 -ASP -OD1 " and " -44 -THR -OG1 " only 1.46 A apart %atoms " -42 -ASP -O " and " -44 -THR -H " only 1.37 A apart %atoms " -43 -GLU -N " and " -329 -ARG -HH12" only 1.50 A apart %atoms " -43 -GLU -H " and " -329 -ARG -HH12" only 1.49 A apart %atoms " -53 -VAL -H " and " -54 -LYS -H " only 1.30 A apart %atoms " -59 -TYR -O " and " -63 -ASN -ND2 " only 1.25 A apart %atoms " -59 -TYR -O " and " -63 -ASN -HD21" only 1.49 A apart %atoms " -63 -ASN -H " and " -63 -ASN -HD21" only 1.15 A apart %atoms " -64 -GLU -OE2 " and " -68 -LYS -HZ1 " only 1.49 A apart %atoms " -69 -ASN -HD21" and " -70 -TYR -H " only 1.30 A apart %atoms " -79 -PHE -H " and " -80 -GLY -H " only 1.50 A apart %atoms " -97 -ASP -H " and " -98 -LYS -H " only 1.42 A apart %atoms " -101 -ARG -HH21" and " -281 -ASP -OD2 " only 1.38 A apart %atoms " -108 -GLY -CA " and " -413 -PMP -OP3 " only 1.19 A apart %atoms " -121 -LYS -NZ " and " -286 -GLN -OE1 " only 1.21 A apart %atoms " -121 -LYS -HZ1 " and " -286 -GLN -OE1 " only 1.50 A apart %atoms " -121 -LYS -HZ3 " and " -286 -GLN -OE1 " only 1.42 A apart %atoms " -129 -ARG -O " and " -185 -VAL -CG1 " only 1.07 A apart %atoms " -147 -PHE -O " and " -152 -LEU -O " only 1.44 A apart %atoms " -150 -ALA -O " and " -152 -LEU -H " only 1.50 A apart %atoms " -164 -GLU -C " and " -165 -ASN -O " only 1.40 A apart %atoms " -164 -GLU -O " and " -165 -ASN -O " only 1.28 A apart %atoms " -203 -GLU -O " and " -207 -THR -OG1 " only 1.39 A apart %atoms " -220 -LEU -O " and " -251 -ILE -O " only 1.41 A apart %atoms " -225 -TYR -O " and " -228 -PHE -H " only 1.47 A apart %atoms " -263 -TYR -O " and " -265 -GLU -N " only 1.44 A apart %atoms " -307 -ALA -O " and " -311 -SER -OG " only 1.19 A apart %atoms " -314 -ALA -O " and " -318 -ILE -CD1 " only 1.29 A apart %atoms " -321 -GLN -NE2 " and " -325 -ASP -OD1 " only 1.22 A apart %atoms " -334 -ARG -HH12" and " -361 -SER -HG " only 1.25 A apart %atoms " -334 -ARG -NH2 " and " -360 -PHE -O " only 1.29 A apart %atoms " -334 -ARG -HH22" and " -360 -PHE -O " only 1.40 A apart %atoms " -348 -ARG -HH12" and " -363 -SER -OG " only 1.28 A apart %atoms " -359 -MET -H " and " -360 -PHE -H " only 1.40 A apart %atoms " -365 -LEU -O " and " -367 -LYS -H " only 1.47 A apart %atoms " -367 -LYS -HZ2 " and " -368 -GLU -H " only 1.34 A apart %atoms " -367 -LYS -O " and " -369 -GLN -N " only 1.35 A apart %atoms " -367 -LYS -O " and " -369 -GLN -H " only 1.43 A apart %atoms " -372 -ARG -O " and " -375 -GLU -CB " only 1.40 A apart %atoms " -388 -ASN -HD21" and " -391 -GLY -H " only 1.17 A apart %atoms " -413 -PMP -H3 " and " -413 -PMP -H41 " only 1.10 A apart NBONDS: found 137960 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =0.42E+07 grad(E)=357571.954 E(BOND)=9733.435 E(ANGL)=15982.578 | | E(DIHE)=7420.236 E(VDW )=0.42E+07 E(ELEC)=-7900.840 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =0.42E+07 grad(E)=357572.031 E(BOND)=9756.220 E(ANGL)=16047.962 | | E(DIHE)=7427.264 E(VDW )=0.42E+07 E(ELEC)=-7898.080 | ------------------------------------------------------------------------------- %atoms " -17 -ILE -C " and " -19 -GLY -N " only 1.42 A apart %atoms " -17 -ILE -O " and " -19 -GLY -N " only 0.95 A apart %atoms " -31 -GLY -O " and " -33 -ILE -N " only 1.48 A apart %atoms " -32 -LYS -CD " and " -400 -LEU -CD1 " only 1.06 A apart %atoms " -42 -ASP -OD1 " and " -44 -THR -OG1 " only 1.46 A apart %atoms " -43 -GLU -H " and " -329 -ARG -HH12" only 1.47 A apart %atoms " -53 -VAL -H " and " -54 -LYS -H " only 1.23 A apart %atoms " -59 -TYR -O " and " -63 -ASN -ND2 " only 1.25 A apart %atoms " -59 -TYR -O " and " -63 -ASN -HD21" only 1.47 A apart %atoms " -63 -ASN -H " and " -63 -ASN -HD21" only 1.23 A apart %atoms " -69 -ASN -HD21" and " -70 -TYR -H " only 1.34 A apart %atoms " -79 -PHE -H " and " -80 -GLY -H " only 1.45 A apart %atoms " -108 -GLY -CA " and " -413 -PMP -OP3 " only 1.19 A apart %atoms " -121 -LYS -NZ " and " -286 -GLN -OE1 " only 1.21 A apart %atoms " -121 -LYS -HZ3 " and " -286 -GLN -OE1 " only 1.50 A apart %atoms " -129 -ARG -O " and " -185 -VAL -CG1 " only 1.07 A apart %atoms " -147 -PHE -O " and " -152 -LEU -O " only 1.44 A apart %atoms " -164 -GLU -C " and " -165 -ASN -O " only 1.40 A apart %atoms " -164 -GLU -O " and " -165 -ASN -O " only 1.28 A apart %atoms " -203 -GLU -O " and " -207 -THR -OG1 " only 1.39 A apart %atoms " -220 -LEU -O " and " -251 -ILE -O " only 1.41 A apart %atoms " -263 -TYR -O " and " -265 -GLU -N " only 1.44 A apart %atoms " -307 -ALA -O " and " -311 -SER -OG " only 1.19 A apart %atoms " -314 -ALA -O " and " -318 -ILE -CD1 " only 1.29 A apart %atoms " -321 -GLN -NE2 " and " -325 -ASP -OD1 " only 1.22 A apart %atoms " -334 -ARG -HH12" and " -361 -SER -HG " only 1.43 A apart %atoms " -334 -ARG -NH2 " and " -360 -PHE -O " only 1.29 A apart %atoms " -359 -MET -H " and " -360 -PHE -H " only 1.43 A apart %atoms " -367 -LYS -HZ2 " and " -368 -GLU -H " only 1.23 A apart %atoms " -367 -LYS -O " and " -369 -GLN -N " only 1.35 A apart %atoms " -372 -ARG -O " and " -375 -GLU -CB " only 1.40 A apart %atoms " -388 -ASN -HD21" and " -391 -GLY -H " only 1.16 A apart %atoms " -413 -PMP -H3 " and " -413 -PMP -H41 " only 1.14 A apart NBONDS: found 137982 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0005 ----------------------- | Etotal =0.42E+07 grad(E)=357572.007 E(BOND)=9290.664 E(ANGL)=16233.562 | | E(DIHE)=7446.074 E(VDW )=0.42E+07 E(ELEC)=-7881.897 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =0.42E+07 grad(E)=357572.016 E(BOND)=9116.449 E(ANGL)=16360.867 | | E(DIHE)=7460.256 E(VDW )=0.42E+07 E(ELEC)=-7875.563 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =0.42E+07 grad(E)=357572.008 E(BOND)=9165.146 E(ANGL)=16310.597 | | E(DIHE)=7454.506 E(VDW )=0.42E+07 E(ELEC)=-7877.699 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0007 ----------------------- | Etotal =0.42E+07 grad(E)=357571.921 E(BOND)=8860.724 E(ANGL)=16311.085 | | E(DIHE)=7463.301 E(VDW )=0.42E+07 E(ELEC)=-7897.606 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =0.42E+07 grad(E)=357571.913 E(BOND)=8845.254 E(ANGL)=16311.872 | | E(DIHE)=7464.634 E(VDW )=0.42E+07 E(ELEC)=-7900.293 | ------------------------------------------------------------------------------- %atoms " -17 -ILE -C " and " -19 -GLY -N " only 1.42 A apart %atoms " -17 -ILE -O " and " -19 -GLY -N " only 0.95 A apart %atoms " -31 -GLY -O " and " -33 -ILE -N " only 1.48 A apart %atoms " -32 -LYS -CD " and " -400 -LEU -CD1 " only 1.06 A apart %atoms " -42 -ASP -OD1 " and " -44 -THR -OG1 " only 1.46 A apart %atoms " -43 -GLU -H " and " -329 -ARG -HH12" only 1.45 A apart %atoms " -53 -VAL -H " and " -54 -LYS -H " only 1.24 A apart %atoms " -59 -TYR -O " and " -63 -ASN -ND2 " only 1.25 A apart %atoms " -59 -TYR -O " and " -63 -ASN -HD21" only 1.46 A apart %atoms " -63 -ASN -H " and " -63 -ASN -HD21" only 1.38 A apart %atoms " -69 -ASN -HD21" and " -70 -TYR -H " only 1.38 A apart %atoms " -79 -PHE -H " and " -80 -GLY -H " only 1.40 A apart %atoms " -108 -GLY -CA " and " -413 -PMP -OP3 " only 1.19 A apart %atoms " -121 -LYS -NZ " and " -286 -GLN -OE1 " only 1.21 A apart %atoms " -129 -ARG -O " and " -185 -VAL -CG1 " only 1.07 A apart %atoms " -147 -PHE -O " and " -152 -LEU -O " only 1.44 A apart %atoms " -164 -GLU -C " and " -165 -ASN -O " only 1.40 A apart %atoms " -164 -GLU -O " and " -165 -ASN -O " only 1.28 A apart %atoms " -203 -GLU -O " and " -207 -THR -OG1 " only 1.39 A apart %atoms " -220 -LEU -O " and " -251 -ILE -O " only 1.41 A apart %atoms " -263 -TYR -O " and " -265 -GLU -N " only 1.44 A apart %atoms " -307 -ALA -O " and " -311 -SER -OG " only 1.19 A apart %atoms " -314 -ALA -O " and " -318 -ILE -CD1 " only 1.29 A apart %atoms " -321 -GLN -NE2 " and " -325 -ASP -OD1 " only 1.22 A apart %atoms " -334 -ARG -NH2 " and " -360 -PHE -O " only 1.29 A apart %atoms " -359 -MET -H " and " -360 -PHE -H " only 1.50 A apart %atoms " -367 -LYS -HZ2 " and " -368 -GLU -H " only 1.22 A apart %atoms " -367 -LYS -O " and " -369 -GLN -N " only 1.35 A apart %atoms " -372 -ARG -O " and " -375 -GLU -CB " only 1.40 A apart %atoms " -388 -ASN -HD21" and " -391 -GLY -H " only 1.12 A apart %atoms " -413 -PMP -H3 " and " -413 -PMP -H41 " only 1.14 A apart NBONDS: found 137962 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0008 ----------------------- | Etotal =0.42E+07 grad(E)=357571.828 E(BOND)=8728.024 E(ANGL)=16311.749 | | E(DIHE)=7468.094 E(VDW )=0.42E+07 E(ELEC)=-7929.674 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0004 ----------------------- | Etotal =0.42E+07 grad(E)=357571.805 E(BOND)=8732.440 E(ANGL)=16319.892 | | E(DIHE)=7470.034 E(VDW )=0.42E+07 E(ELEC)=-7943.356 | ------------------------------------------------------------------------------- %atoms " -17 -ILE -C " and " -19 -GLY -N " only 1.42 A apart %atoms " -17 -ILE -O " and " -19 -GLY -N " only 0.95 A apart %atoms " -31 -GLY -O " and " -33 -ILE -N " only 1.48 A apart %atoms " -32 -LYS -CD " and " -400 -LEU -CD1 " only 1.06 A apart %atoms " -42 -ASP -OD1 " and " -44 -THR -OG1 " only 1.46 A apart %atoms " -43 -GLU -H " and " -329 -ARG -HH12" only 1.46 A apart %atoms " -53 -VAL -H " and " -54 -LYS -H " only 1.32 A apart %atoms " -59 -TYR -O " and " -63 -ASN -ND2 " only 1.25 A apart %atoms " -63 -ASN -N " and " -63 -ASN -HD21" only 1.37 A apart %atoms " -63 -ASN -H " and " -63 -ASN -HD21" only 1.29 A apart %atoms " -69 -ASN -HD21" and " -70 -TYR -H " only 1.40 A apart %atoms " -79 -PHE -H " and " -80 -GLY -H " only 1.41 A apart %atoms " -108 -GLY -CA " and " -413 -PMP -OP3 " only 1.19 A apart %atoms " -121 -LYS -NZ " and " -286 -GLN -OE1 " only 1.21 A apart %atoms " -121 -LYS -HZ3 " and " -286 -GLN -OE1 " only 1.49 A apart %atoms " -129 -ARG -O " and " -185 -VAL -CG1 " only 1.07 A apart %atoms " -147 -PHE -O " and " -152 -LEU -O " only 1.44 A apart %atoms " -164 -GLU -C " and " -165 -ASN -O " only 1.40 A apart %atoms " -164 -GLU -O " and " -165 -ASN -O " only 1.28 A apart %atoms " -203 -GLU -O " and " -207 -THR -OG1 " only 1.39 A apart %atoms " -220 -LEU -O " and " -251 -ILE -O " only 1.41 A apart %atoms " -263 -TYR -O " and " -265 -GLU -N " only 1.44 A apart %atoms " -307 -ALA -O " and " -311 -SER -OG " only 1.19 A apart %atoms " -314 -ALA -O " and " -318 -ILE -CD1 " only 1.29 A apart %atoms " -321 -GLN -NE2 " and " -325 -ASP -OD1 " only 1.22 A apart %atoms " -334 -ARG -NH2 " and " -360 -PHE -O " only 1.29 A apart %atoms " -334 -ARG -HH22" and " -361 -SER -OG " only 1.47 A apart %atoms " -367 -LYS -HZ2 " and " -368 -GLU -H " only 1.30 A apart %atoms " -367 -LYS -O " and " -369 -GLN -N " only 1.35 A apart %atoms " -372 -ARG -O " and " -375 -GLU -CB " only 1.40 A apart %atoms " -388 -ASN -HD21" and " -391 -GLY -H " only 1.14 A apart %atoms " -413 -PMP -H3 " and " -413 -PMP -H41 " only 1.21 A apart NBONDS: found 137953 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0012 ----------------------- | Etotal =0.42E+07 grad(E)=357571.816 E(BOND)=8673.800 E(ANGL)=16305.907 | | E(DIHE)=7477.731 E(VDW )=0.42E+07 E(ELEC)=-7990.583 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0003 ----------------------- | Etotal =0.42E+07 grad(E)=357571.811 E(BOND)=8669.517 E(ANGL)=16305.950 | | E(DIHE)=7475.349 E(VDW )=0.42E+07 E(ELEC)=-7978.012 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0009 ----------------------- | Etotal =0.42E+07 grad(E)=357571.898 E(BOND)=8650.616 E(ANGL)=16302.329 | | E(DIHE)=7478.286 E(VDW )=0.42E+07 E(ELEC)=-8025.653 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =0.42E+07 grad(E)=357571.907 E(BOND)=8655.309 E(ANGL)=16302.900 | | E(DIHE)=7478.679 E(VDW )=0.42E+07 E(ELEC)=-8029.684 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0010 ----------------------- | Etotal =0.42E+07 grad(E)=357571.953 E(BOND)=8645.226 E(ANGL)=16296.211 | | E(DIHE)=7485.721 E(VDW )=0.42E+07 E(ELEC)=-8057.810 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =0.42E+07 grad(E)=357571.971 E(BOND)=8660.572 E(ANGL)=16296.452 | | E(DIHE)=7488.369 E(VDW )=0.42E+07 E(ELEC)=-8066.967 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0013 ----------------------- | Etotal =0.42E+07 grad(E)=357571.922 E(BOND)=8614.768 E(ANGL)=16281.037 | | E(DIHE)=7495.114 E(VDW )=0.42E+07 E(ELEC)=-8099.499 | ------------------------------------------------------------------------------- %atoms " -17 -ILE -C " and " -19 -GLY -N " only 1.42 A apart %atoms " -17 -ILE -O " and " -19 -GLY -N " only 0.95 A apart %atoms " -31 -GLY -O " and " -33 -ILE -N " only 1.48 A apart %atoms " -32 -LYS -CD " and " -400 -LEU -CD1 " only 1.06 A apart %atoms " -42 -ASP -OD1 " and " -44 -THR -OG1 " only 1.46 A apart %atoms " -53 -VAL -H " and " -54 -LYS -H " only 1.42 A apart %atoms " -59 -TYR -O " and " -63 -ASN -ND2 " only 1.25 A apart %atoms " -63 -ASN -H " and " -63 -ASN -HD21" only 1.49 A apart %atoms " -69 -ASN -HD21" and " -70 -TYR -H " only 1.44 A apart %atoms " -108 -GLY -CA " and " -413 -PMP -OP3 " only 1.19 A apart %atoms " -121 -LYS -NZ " and " -286 -GLN -OE1 " only 1.21 A apart %atoms " -121 -LYS -HZ3 " and " -286 -GLN -OE1 " only 1.47 A apart %atoms " -129 -ARG -O " and " -185 -VAL -CG1 " only 1.07 A apart %atoms " -147 -PHE -O " and " -152 -LEU -O " only 1.44 A apart %atoms " -164 -GLU -C " and " -165 -ASN -O " only 1.40 A apart %atoms " -164 -GLU -O " and " -165 -ASN -O " only 1.28 A apart %atoms " -203 -GLU -O " and " -207 -THR -OG1 " only 1.39 A apart %atoms " -220 -LEU -O " and " -251 -ILE -O " only 1.41 A apart %atoms " -263 -TYR -O " and " -265 -GLU -N " only 1.44 A apart %atoms " -307 -ALA -O " and " -311 -SER -OG " only 1.19 A apart %atoms " -314 -ALA -O " and " -318 -ILE -CD1 " only 1.29 A apart %atoms " -321 -GLN -NE2 " and " -325 -ASP -OD1 " only 1.22 A apart %atoms " -334 -ARG -NH2 " and " -360 -PHE -O " only 1.29 A apart %atoms " -367 -LYS -HZ2 " and " -368 -GLU -H " only 1.27 A apart %atoms " -367 -LYS -O " and " -369 -GLN -N " only 1.35 A apart %atoms " -372 -ARG -O " and " -375 -GLU -CB " only 1.40 A apart %atoms " -388 -ASN -HD21" and " -391 -GLY -H " only 1.32 A apart NBONDS: found 137944 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0009 ----------------------- | Etotal =0.42E+07 grad(E)=357571.889 E(BOND)=8612.732 E(ANGL)=16290.705 | | E(DIHE)=7500.855 E(VDW )=0.42E+07 E(ELEC)=-8122.860 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0014 ----------------------- | Etotal =0.42E+07 grad(E)=357571.836 E(BOND)=8673.991 E(ANGL)=16354.271 | | E(DIHE)=7516.822 E(VDW )=0.42E+07 E(ELEC)=-8210.769 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =0.42E+07 grad(E)=357571.862 E(BOND)=8613.902 E(ANGL)=16279.133 | | E(DIHE)=7508.081 E(VDW )=0.42E+07 E(ELEC)=-8166.754 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =0.42E+07 grad(E)=357571.876 E(BOND)=8596.911 E(ANGL)=16276.404 | | E(DIHE)=7509.204 E(VDW )=0.42E+07 E(ELEC)=-8191.284 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0011 ----------------------- | Etotal =0.42E+07 grad(E)=357571.901 E(BOND)=8598.548 E(ANGL)=16281.628 | | E(DIHE)=7512.153 E(VDW )=0.42E+07 E(ELEC)=-8228.181 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0018 ----------------------- | Etotal =0.42E+07 grad(E)=357571.927 E(BOND)=8615.347 E(ANGL)=16310.482 | | E(DIHE)=7512.687 E(VDW )=0.42E+07 E(ELEC)=-8297.647 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> constraints fix=( not all ) end SELRPN: 0 atoms have been selected out of 3777 X-PLOR> X-PLOR> write coordinates output=generateco.pdb end ASSFIL: file generateco.pdb opened. X-PLOR> X-PLOR> write structure output=generateco.psf end ASSFIL: file generateco.psf opened. X-PLOR> X-PLOR> stop CSTACK: size= 40000 used= 3908 current= 0 HEAP: maximum use= 381378 current use= 0 X-PLOR: total CPU time= 44.8900 s X-PLOR: entry time at 13: 4:14 11-Feb-96 X-PLOR: exit time at 13: 5: 3 11-Feb-96