!IV.3. Grand-canonical ensemble
!This input runs MC simulation in the grand-canonical ensemble. The
!solute is the protein BPTI (from the PDB <http://www.rcsb.org/pdb/).
FILE bpti
PRNT DETL !Echo formatted data, print extra inf
HRDW VC32 ! 32-bit vector
SVVC SPCC 7.75 ! Solvent cutoff
SUVC MIGC 0.0 ! MI on the solute
PBCN RECT 24.87 40.39 66.2 !Rectangular PBC
MOVE RAND ! Random selections
TEMP 298
NSLV 10 !10 solvent molecules to start with
STEP 0.00 00.0 0.55 40.0 60
! slt, slv stepsize, slt move freq.
SVPT TIP4 TIP4
SUPT AM94
SAMP FBSC 0.5 ! Scaled force-biased sampling
2
4.00 0.2 7.0 1.0
PMOD AM94 1
75 27
8 1.6 0.2
SLTA SMPL MMC READ 892
N3 -2.55400 7.05800 12.80100 -0.37640 1 ARG N
CT -2.52500 6.36100 11.48300 -0.26370 1 ARG CA
C -3.86700 5.72500 11.07700 0.73410 1 ARG C
O -4.68700 5.07500 11.76900 -0.58940 1 ARG O
CT -1.24800 5.51600 11.47600 -0.00070 1 ARG CB
CT -1.66700 4.10600 11.76700 0.03900 1 ARG CG
CT -0.40100 3.32300 11.77600 0.04860 1 ARG CD
N2 0.23800 3.64000 13.04100 -0.52950 1 ARG NE
CA 1.54300 3.81100 13.20400 0.80760 1 ARG CZ
N2 2.37100 3.68600 12.20300 -0.86270 1 ARG NH1
N2 2.02200 4.09700 14.41700 -0.86270 1 ARG NH2
H -3.39800 6.76900 13.34200 0.34000 1 ARG H1
H -1.65900 6.77900 13.26800 0.34000 1 ARG H2
H -2.32600 8.09100 12.63400 0.34000 1 ARG H3
H1 -2.36100 7.16100 10.76500 0.15600 1 ARG HA
HC -0.74200 5.73400 10.55300 0.03270 1 ARG HB2
HC -0.62700 5.85700 12.29800 0.03270 1 ARG HB3
HC -2.14400 4.02100 12.73400 0.02850 1 ARG HG2
HC -2.30400 3.70000 11.04800 0.02850 1 ARG HG3
H1 -0.60200 2.27700 11.63900 0.06870 1 ARG HD2
H1 0.09000 3.54800 10.87900 0.06870 1 ARG HD3
H -0.32500 3.75100 13.90400 0.34560 1 ARG HE
H 3.36300 3.80600 12.36700 0.44780 1 ARG HH11
H 1.96700 3.45100 11.29700 0.44780 1 ARG HH12
H 1.34900 4.18500 15.19800 0.44780 1 ARG HH21
H 3.05300 4.19200 14.47900 0.44780 1 ARG HH22
N -4.05000 5.94400 9.78100 -0.25480 2 PRO N
CT -5.24200 5.49800 9.01400 -0.02660 2 PRO CA
C -5.23000 4.01400 9.12300 0.58960 2 PRO C
O -4.26300 3.25200 9.12000 -0.57480 2 PRO O
CT -4.99200 6.05400 7.64000 -0.00700 2 PRO CB
CT -3.91800 7.12900 7.68800 0.01890 2 PRO CG
CT -3.09000 6.70900 8.88200 0.01920 2 PRO CD
H1 -5.95400 6.20200 9.45600 0.06410 2 PRO HA
HC -4.66200 5.32600 7.02900 0.02530 2 PRO HB2
HC -5.85800 6.38300 7.14200 0.02530 2 PRO HB3
HC -3.58900 7.37900 6.87600 0.02130 2 PRO HG2
HC -4.38000 8.03600 8.13600 0.02130 2 PRO HG3
H1 -2.21700 6.15600 8.79000 0.03910 2 PRO HD2
H1 -2.89900 7.62300 9.45100 0.03910 2 PRO HD3
N -6.46200 3.53500 9.18800 -0.51630 3 ASP N
CT -6.73900 2.11600 9.33300 0.03810 3 ASP CA
C -6.23200 1.32500 8.15000 0.53660 3 ASP C
O -5.93100 0.15600 8.28800 -0.58190 3 ASP O
CT -8.10700 1.99900 10.00900 -0.03030 3 ASP CB
C -7.98600 2.42100 11.51700 0.79940 3 ASP CG
O2 -7.93500 3.63800 11.82000 -0.80140 3 ASP OD1
O2 -7.91100 1.67500 12.55000 -0.80140 3 ASP OD2
H -7.28800 4.09500 9.20100 0.29360 3 ASP H
H1 -6.14200 1.81400 10.20900 0.08800 3 ASP HA
HC -8.84600 2.71600 9.73300 -0.01220 3 ASP HB2
HC -8.58600 1.04700 9.95000 -0.01220 3 ASP HB3
N -6.21500 2.05800 7.02200 -0.41570 4 PHE N
CT -5.73900 1.37500 5.77900 -0.00240 4 PHE CA
C -4.25200 0.95300 5.88400 0.59730 4 PHE C
O -3.83600 0.03900 5.15600 -0.56790 4 PHE O
CT -6.01200 2.05000 4.46000 -0.03430 4 PHE CB
CA -5.31900 3.34400 4.28800 0.01180 4 PHE CG
CA -4.02000 3.32000 3.79200 -0.12560 4 PHE CD1
CA -5.91900 4.55500 4.56600 -0.12560 4 PHE CD2
CA -3.35900 4.50600 3.60800 -0.17040 4 PHE CE1
CA -5.27400 5.73800 4.34300 -0.17040 4 PHE CE2
CA -3.94700 5.73800 3.87700 -0.10720 4 PHE CZ
H -6.45700 2.99700 6.90400 0.27190 4 PHE H
H1 -6.37100 0.53600 5.74900 0.09780 4 PHE HA
HC -5.60000 1.35400 3.64600 0.02950 4 PHE HB2
HC -7.04700 1.93100 4.19900 0.02950 4 PHE HB3
HA -3.58200 2.39900 3.58000 0.13300 4 PHE HD1
HA -6.92400 4.54400 4.96200 0.13300 4 PHE HD2
HA -2.39100 4.50100 3.19900 0.14300 4 PHE HE1
HA -5.63200 6.67900 4.54700 0.14300 4 PHE HE2
HA -3.38000 6.63800 3.69600 0.12970 4 PHE HZ
N -3.51600 1.63500 6.76000 -0.41570 5 CYS N
CT -2.10100 1.21300 6.93500 0.02130 5 CYS CA
C -1.92600 -0.16900 7.52300 0.59730 5 CYS C
O -0.81900 -0.72700 7.49100 -0.56790 5 CYS O
CT -1.50700 2.24100 7.88100 -0.12310 5 CYS CB
SH -1.48800 3.95100 7.27300 -0.31190 5 CYS SG
H -3.89100 2.39800 7.31000 0.27190 5 CYS H
H1 -1.69200 1.31400 5.95000 0.11240 5 CYS HA
H1 -2.28000 2.22300 8.65900 0.11120 5 CYS HB2
H1 -0.56800 1.95000 8.34100 0.11120 5 CYS HB3
N -2.93800 -0.71900 8.10600 -0.41570 6 LEU N
CT -2.90500 -2.02400 8.72700 -0.05180 6 LEU CA
C -3.32800 -3.04400 7.67900 0.59730 6 LEU C
O -3.16800 -4.22100 8.08500 -0.56790 6 LEU O
CT -3.88700 -2.10900 9.89900 -0.11020 6 LEU CB
CT -3.75900 -1.07500 11.04900 0.35310 6 LEU CG
CT -4.75100 -1.36100 12.15500 -0.41210 6 LEU CD1
CT -2.36700 -1.12200 11.62500 -0.41210 6 LEU CD2
H -3.82300 -0.26100 8.14700 0.27190 6 LEU H
H1 -1.91300 -2.34000 9.01600 0.09220 6 LEU HA
HC -4.90300 -1.97900 9.51300 0.04570 6 LEU HB2
HC -3.86700 -3.12300 10.34200 0.04570 6 LEU HB3
HC -3.83200 -0.10400 10.57600 -0.03610 6 LEU HG
HC -5.75900 -1.30400 11.76100 0.10000 6 LEU HD11
HC -4.48200 -2.36700 12.50800 0.10000 6 LEU HD12
HC -4.59200 -0.61800 12.94000 0.10000 6 LEU HD13
HC -1.91200 -2.03400 11.11000 0.10000 6 LEU HD21
HC -1.45500 -0.55800 11.47200 0.10000 6 LEU HD22
HC -2.44800 -1.31000 12.69300 0.10000 6 LEU HD23
N -3.79700 -2.67100 6.49900 -0.51630 7 GLU N
CT -4.16800 -3.74600 5.54800 0.03970 7 GLU CA
C -2.96800 -4.34300 4.84800 0.53660 7 GLU C
O -1.96700 -3.65200 4.66300 -0.58190 7 GLU O
CT -5.25100 -3.30300 4.53900 0.05600 7 GLU CB
CT -5.25200 -1.89300 3.99500 0.01360 7 GLU CG
C -5.92600 -1.45100 2.69600 0.80540 7 GLU CD
O2 -7.13300 -1.63900 2.58600 -0.81880 7 GLU OE1
O2 -5.11600 -0.92200 1.94600 -0.81880 7 GLU OE2
H -3.87400 -1.75800 6.20500 0.29360 7 GLU H
H1 -4.51200 -4.52100 6.25500 0.11050 7 GLU HA
HC -5.34900 -3.98800 3.70700 -0.01730 7 GLU HB2
HC -6.21600 -3.44800 5.10600 -0.01730 7 GLU HB3
HC -5.77100 -1.19700 4.67000 -0.04250 7 GLU HG2
HC -4.26800 -1.44500 3.90100 -0.04250 7 GLU HG3
N -3.05900 -5.61300 4.55800 -0.25480 8 PRO N
CT -1.97800 -6.32600 3.84700 -0.02660 8 PRO CA
C -1.90800 -5.77100 2.41900 0.58960 8 PRO C
O -2.85200 -5.17100 1.90100 -0.57480 8 PRO O
CT -2.26900 -7.82000 3.86500 -0.00700 8 PRO CB
CT -3.77100 -7.81200 3.98700 0.01890 8 PRO CG
CT -4.19200 -6.55000 4.74900 0.01920 8 PRO CD
H1 -1.02400 -6.20500 4.32000 0.06410 8 PRO HA
HC -1.90600 -8.30500 2.98500 0.02530 8 PRO HB2
HC -1.87800 -8.28700 4.65500 0.02530 8 PRO HB3
HC -4.18000 -7.57500 3.00500 0.02130 8 PRO HG2
HC -4.04600 -8.60900 4.31500 0.02130 8 PRO HG3
H1 -5.07900 -6.22800 4.24200 0.03910 8 PRO HD2
H1 -4.39700 -6.57500 5.78900 0.03910 8 PRO HD3
N -0.73400 -5.88700 1.79900 -0.25480 9 PRO N
CT -0.52600 -5.40700 0.42500 -0.02660 9 PRO CA
C -1.43100 -6.20800 -0.51500 0.58960 9 PRO C
O -1.71000 -7.39200 -0.31200 -0.57480 9 PRO O
CT 0.97000 -5.47800 0.22900 -0.00700 9 PRO CB
CT 1.34400 -6.72900 1.01200 0.01890 9 PRO CG
CT 0.49900 -6.59700 2.31400 0.01920 9 PRO CD
H1 -1.18900 -4.65700 0.12200 0.06410 9 PRO HA
HC 1.16500 -5.50500 -0.82900 0.02530 9 PRO HB2
HC 1.66100 -4.76200 0.42700 0.02530 9 PRO HB3
HC 0.89200 -7.52700 0.44500 0.02130 9 PRO HG2
HC 2.22100 -6.81300 1.20800 0.02130 9 PRO HG3
H1 0.14700 -7.55800 2.65800 0.03910 9 PRO HD2
H1 1.00200 -6.05200 3.04100 0.03910 9 PRO HD3
N -1.92900 -5.55000 -1.52700 -0.41570 10 TYR N
CT -2.83600 -6.19000 -2.48400 -0.00140 10 TYR CA
C -2.25500 -6.13000 -3.92600 0.59730 10 TYR C
O -2.15400 -5.06300 -4.51200 -0.56790 10 TYR O
CT -4.16600 -5.39300 -2.36700 -0.01520 10 TYR CB
CA -5.23200 -5.92000 -3.29300 -0.00110 10 TYR CG
CA -5.73200 -7.17900 -3.02800 -0.19060 10 TYR CD1
CA -5.70400 -5.18300 -4.37400 -0.19060 10 TYR CD2
CA -6.74600 -7.71400 -3.82600 -0.23410 10 TYR CE1
CA -6.74100 -5.66600 -5.17000 -0.23410 10 TYR CE2
C -7.23400 -6.93900 -4.90000 0.32260 10 TYR CZ
OH -8.24100 -7.48400 -5.72500 -0.55790 10 TYR OH
H -1.67500 -4.59200 -1.60200 0.27190 10 TYR H
H1 -2.99100 -7.21300 -2.28800 0.08760 10 TYR HA
HC -4.52400 -5.46600 -1.31300 0.02950 10 TYR HB2
HC -3.94100 -4.33000 -2.49900 0.02950 10 TYR HB3
HA -5.43700 -7.78600 -2.18700 0.16990 10 TYR HD1
HA -5.31400 -4.19400 -4.59500 0.16990 10 TYR HD2
HA -7.20600 -8.67800 -3.64600 0.16560 10 TYR HE1
HA -7.09700 -5.16400 -6.05400 0.16560 10 TYR HE2
HO -8.94200 -7.86000 -5.10700 0.39920 10 TYR HH
N -1.86100 -7.24700 -4.43200 -0.41570 11 THR N
CT -1.29400 -7.29500 -5.81000 -0.03890 11 THR CA
C -2.38600 -7.07800 -6.83500 0.59730 11 THR C
O -2.18000 -6.36800 -7.80100 -0.56790 11 THR O
CT -0.65900 -8.65700 -6.05900 0.36540 11 THR CB
OH 0.46500 -8.60900 -5.19300 -0.67610 11 THR OG1
CT -0.21600 -8.88700 -7.50300 -0.24380 11 THR CG2
H -1.94500 -8.14800 -3.99400 0.27190 11 THR H
H1 -0.54700 -6.51500 -5.75500 0.10070 11 THR HA
H1 -1.44100 -9.39100 -5.79000 0.00430 11 THR HB
HO 1.22700 -8.05600 -5.61500 0.41020 11 THR HG1
HC 0.46000 -8.11200 -7.84100 0.06420 11 THR HG21
HC 0.37900 -9.79800 -7.76400 0.06420 11 THR HG22
HC -1.09400 -8.93900 -8.14300 0.06420 11 THR HG23
N -3.53000 -7.63800 -6.61600 -0.41570 12 GLY N
CT -4.73600 -7.47300 -7.47900 -0.02520 12 GLY CA
C -4.70100 -8.54500 -8.57200 0.59730 12 GLY C
O -3.85100 -9.39500 -8.65800 -0.56790 12 GLY O
H -3.82000 -8.24200 -5.87500 0.27190 12 GLY H
H1 -5.59600 -7.47200 -6.83800 0.06980 12 GLY HA2
H1 -4.73200 -6.45700 -7.91000 0.06980 12 GLY HA3
N -5.76000 -8.51600 -9.39900 -0.25480 13 PRO N
CT -5.85700 -9.51000 -10.48200 -0.02660 13 PRO CA
C -5.13000 -9.35100 -11.83200 0.58960 13 PRO C
O -5.21400 -10.19200 -12.71800 -0.57480 13 PRO O
CT -7.36100 -9.54100 -10.70500 -0.00700 13 PRO CB
CT -7.78500 -8.11500 -10.46800 0.01890 13 PRO CG
CT -6.88800 -7.52700 -9.39900 0.01920 13 PRO CD
H1 -5.33000 -10.39800 -10.22500 0.06410 13 PRO HA
HC -7.41600 -9.67400 -11.80500 0.02530 13 PRO HB2
HC -7.93900 -10.29800 -10.45300 0.02530 13 PRO HB3
HC -7.47800 -7.63600 -11.42000 0.02130 13 PRO HG2
HC -8.70200 -8.00900 -10.48300 0.02130 13 PRO HG3
H1 -6.29000 -6.67500 -9.75600 0.03910 13 PRO HD2
H1 -7.40800 -7.33300 -8.51200 0.03910 13 PRO HD3
N -4.46000 -8.26700 -12.04100 -0.41570 14 CYS N
CT -3.69000 -7.86000 -13.24500 0.02130 14 CYS CA
C -2.28200 -8.48900 -13.14200 0.59730 14 CYS C
O -1.84900 -8.85800 -12.05600 -0.56790 14 CYS O
CT -3.80900 -6.38400 -13.50700 -0.12310 14 CYS CB
SH -5.42100 -5.91600 -14.10900 -0.31190 14 CYS SG
H -4.39400 -7.58000 -11.33700 0.27190 14 CYS H
H1 -4.12100 -8.35300 -14.10200 0.11240 14 CYS HA
H1 -3.63600 -5.86500 -12.56300 0.11120 14 CYS HB2
H1 -3.07100 -5.98700 -14.20800 0.11120 14 CYS HB3
N -1.69300 -8.66500 -14.33000 -0.34790 15 LYS N
CT -0.44500 -9.44800 -14.44000 -0.24000 15 LYS CA
C 0.80100 -8.68900 -14.71800 0.73410 15 LYS C
O 1.78900 -9.26500 -15.18300 -0.58940 15 LYS O
CT -0.75600 -10.50800 -15.47100 -0.00940 15 LYS CB
CT -2.17200 -11.12700 -15.48600 0.01870 15 LYS CG
CT -2.37800 -12.05200 -14.35100 -0.04790 15 LYS CD
CT -3.81900 -12.47700 -14.05100 -0.01430 15 LYS CE
N3 -3.59400 -13.59200 -13.01900 -0.38540 15 LYS NZ
H -2.10600 -8.45100 -15.19400 0.27470 15 LYS H
H1 -0.38700 -9.96200 -13.47400 0.14260 15 LYS HA
HC -0.74500 -10.02800 -16.48700 0.03620 15 LYS HB2
HC -0.00900 -11.28200 -15.72400 0.03620 15 LYS HB3
HC -2.89600 -10.35900 -15.80100 0.01030 15 LYS HG2
HC -2.15300 -11.68100 -16.45800 0.01030 15 LYS HG3
HC -1.87300 -13.02200 -14.35500 0.06210 15 LYS HD2
HC -2.06200 -11.57700 -13.37600 0.06210 15 LYS HD3
HP -4.23800 -11.78900 -13.34200 0.11350 15 LYS HE2
HP -4.32900 -13.01000 -14.83000 0.11350 15 LYS HE3
H -3.10900 -13.25000 -12.15600 0.34000 15 LYS HZ1
H -4.56900 -14.00400 -12.84000 0.34000 15 LYS HZ2
H -3.06500 -14.42300 -13.38600 0.34000 15 LYS HZ3
N 0.79500 -7.42700 -14.42600 -0.41570 16 ALA N
CT 1.97000 -6.56400 -14.55000 0.03370 16 ALA CA
C 2.86600 -6.93000 -13.32100 0.59730 16 ALA C
O 2.35600 -7.60200 -12.38000 -0.56790 16 ALA O
CT 1.72500 -5.05300 -14.51200 -0.18250 16 ALA CB
H -0.03700 -7.09000 -14.00200 0.27190 16 ALA H
H1 2.52900 -6.70700 -15.43300 0.08230 16 ALA HA
HC 1.00200 -4.68200 -15.22900 0.06030 16 ALA HB1
HC 1.18000 -4.71500 -13.62000 0.06030 16 ALA HB2
HC 2.70100 -4.56900 -14.59000 0.06030 16 ALA HB3
N 4.08400 -6.47600 -13.30600 -0.34790 17 ARG N
CT 4.99500 -6.59600 -12.16500 -0.26370 17 ARG CA
C 5.53900 -5.19800 -11.89900 0.73410 17 ARG C
O 6.58100 -4.78600 -12.41400 -0.58940 17 ARG O
CT 6.13200 -7.52800 -12.34400 -0.00070 17 ARG CB
CT 5.51400 -8.91900 -12.48700 0.03900 17 ARG CG
CT 6.70200 -9.77200 -12.71800 0.04860 17 ARG CD
N2 7.09500 -10.20200 -11.39200 -0.52950 17 ARG NE
CA 7.87700 -10.16400 -10.30800 0.80760 17 ARG CZ
N2 8.94800 -9.34800 -10.18400 -0.86270 17 ARG NH1
N2 7.57000 -11.00000 -9.26400 -0.86270 17 ARG NH2
H 4.38100 -5.87600 -14.07500 0.27470 17 ARG H
H1 4.45800 -6.84800 -11.25700 0.15600 17 ARG HA
HC 6.77800 -7.37400 -13.21700 0.03270 17 ARG HB2
HC 6.78000 -7.39700 -11.49000 0.03270 17 ARG HB3
HC 4.83800 -9.24300 -11.73100 0.02850 17 ARG HG2
HC 4.92300 -8.97800 -13.38000 0.02850 17 ARG HG3
H1 6.33900 -10.61900 -13.27600 0.06870 17 ARG HD2
H1 7.44800 -9.30200 -13.29300 0.06870 17 ARG HD3
H 6.32700 -10.93500 -11.24300 0.34560 17 ARG HE
H 9.21700 -8.68700 -10.92500 0.44780 17 ARG HH11
H 9.52200 -9.35600 -9.32800 0.44780 17 ARG HH12
H 6.79200 -11.66400 -9.32500 0.44780 17 ARG HH21
H 8.17400 -11.01000 -8.44600 0.44780 17 ARG HH22
N 4.85100 -4.37200 -11.12200 -0.41570 18 ILE N
CT 5.11500 -2.97800 -10.74200 -0.05970 18 ILE CA
C 5.52400 -2.99600 -9.25300 0.59730 18 ILE C
O 4.72300 -3.41400 -8.42800 -0.56790 18 ILE O
CT 3.92200 -2.05300 -10.97100 0.13030 18 ILE CB
CT 3.38800 -2.14100 -12.42800 -0.04300 18 ILE CG1
CT 4.19100 -0.60500 -10.62900 -0.32040 18 ILE CG2
CT 1.95500 -1.66400 -12.57900 -0.06600 18 ILE CD1
H 3.98800 -4.76900 -10.74100 0.27190 18 ILE H
H1 5.92900 -2.64200 -11.38000 0.08690 18 ILE HA
HC 3.00600 -2.36700 -10.48700 0.01870 18 ILE HB
HC 4.17800 -1.91900 -13.13300 0.02360 18 ILE HG12
HC 3.34100 -3.23700 -12.66900 0.02360 18 ILE HG13
HC 4.78900 -0.55300 -9.70600 0.08820 18 ILE HG21
HC 4.80800 -0.09600 -11.38600 0.08820 18 ILE HG22
HC 3.25900 -0.07500 -10.48700 0.08820 18 ILE HG23
HC 1.69400 -0.66800 -12.24700 0.01860 18 ILE HD11
HC 1.65600 -2.02100 -13.58500 0.01860 18 ILE HD12
HC 1.25700 -2.27700 -11.92000 0.01860 18 ILE HD13
N 6.74200 -2.57300 -8.99600 -0.41570 19 ILE N
CT 7.23500 -2.55900 -7.57600 -0.05970 19 ILE CA
C 6.75500 -1.29800 -6.91800 0.59730 19 ILE C
O 6.97600 -0.16400 -7.37700 -0.56790 19 ILE O
CT 8.76400 -2.59900 -7.51900 0.13030 19 ILE CB
CT 9.08900 -3.92600 -8.20600 -0.04300 19 ILE CG1
CT 9.25600 -2.54600 -6.11100 -0.32040 19 ILE CG2
CT 8.29600 -5.21100 -7.94800 -0.06600 19 ILE CD1
H 7.37600 -2.16500 -9.59900 0.27190 19 ILE H
H1 6.63300 -3.36500 -7.20500 0.08690 19 ILE HA
HC 9.04300 -1.68800 -8.03800 0.01870 19 ILE HB
HC 9.02600 -3.80000 -9.28700 0.02360 19 ILE HG12
HC 10.13100 -4.22400 -8.01700 0.02360 19 ILE HG13
HC 8.69700 -3.37900 -5.63400 0.08820 19 ILE HG21
HC 10.30000 -2.81900 -5.95700 0.08820 19 ILE HG22
HC 9.08500 -1.68600 -5.47700 0.08820 19 ILE HG23
HC 7.22000 -5.29900 -8.09200 0.01860 19 ILE HD11
HC 8.82700 -6.11200 -8.31000 0.01860 19 ILE HD12
HC 8.39100 -5.36400 -6.83400 0.01860 19 ILE HD13
N 5.99900 -1.55600 -5.81500 -0.34790 20 ARG N
CT 5.39200 -0.44800 -5.04300 -0.26370 20 ARG CA
C 5.77800 -0.67100 -3.53200 0.73410 20 ARG C
O 6.22700 -1.72400 -3.17700 -0.58940 20 ARG O
CT 3.85000 -0.49100 -5.14400 -0.00070 20 ARG CB
CT 3.34000 -0.06200 -6.54900 0.03900 20 ARG CG
CT 3.51800 1.37400 -6.78200 0.04860 20 ARG CD
N2 3.04300 1.76600 -8.13600 -0.52950 20 ARG NE
CA 1.81500 1.94800 -8.57700 0.80760 20 ARG CZ
N2 0.76100 1.77500 -7.77700 -0.86270 20 ARG NH1
N2 1.64100 2.30000 -9.86600 -0.86270 20 ARG NH2
H 5.77600 -2.43000 -5.42600 0.27470 20 ARG H
H1 5.93100 0.43700 -5.23600 0.15600 20 ARG HA
HC 3.63700 -1.53700 -4.89100 0.03270 20 ARG HB2
HC 3.35900 0.03100 -4.34300 0.03270 20 ARG HB3
HC 3.86400 -0.68800 -7.27800 0.02850 20 ARG HG2
HC 2.36800 -0.44900 -6.71400 0.02850 20 ARG HG3
H1 2.95700 2.00800 -6.10500 0.06870 20 ARG HD2
H1 4.39300 1.95800 -6.67800 0.06870 20 ARG HD3
H 3.78700 1.97000 -8.77900 0.34560 20 ARG HE
H -0.19500 1.81900 -8.07000 0.44780 20 ARG HH11
H 0.88500 1.46000 -6.81200 0.44780 20 ARG HH12
H 0.68000 2.41200 -10.20100 0.44780 20 ARG HH21
H 2.45800 2.46600 -10.43400 0.44780 20 ARG HH22
N 5.51800 0.36900 -2.76400 -0.41570 21 TYR N
CT 5.72000 0.28400 -1.29500 -0.00140 21 TYR CA
C 4.37800 0.09400 -0.62200 0.59730 21 TYR C
O 3.36800 0.63700 -1.05700 -0.56790 21 TYR O
CT 6.30500 1.60800 -0.78900 -0.01520 21 TYR CB
CA 7.81400 1.61700 -0.97000 -0.00110 21 TYR CG
CA 8.43000 2.24000 -2.07300 -0.19060 21 TYR CD1
CA 8.59300 0.99700 -0.01200 -0.19060 21 TYR CD2
CA 9.80100 2.24500 -2.16300 -0.23410 21 TYR CE1
CA 9.98800 0.95000 -0.12400 -0.23410 21 TYR CE2
C 10.59600 1.62100 -1.21500 0.32260 21 TYR CZ
OH 11.98000 1.54200 -1.25400 -0.55790 21 TYR OH
H 5.07900 1.16600 -3.14200 0.27190 21 TYR H
H1 6.31500 -0.59300 -1.18500 0.08760 21 TYR HA
HC 5.80900 2.52500 -1.06300 0.02950 21 TYR HB2
HC 6.19600 1.53000 0.31300 0.02950 21 TYR HB3
HA 7.80900 2.75300 -2.79900 0.16990 21 TYR HD1
HA 8.13400 0.46000 0.80100 0.16990 21 TYR HD2
HA 10.27300 2.73400 -3.00500 0.16560 21 TYR HE1
HA 10.59500 0.46200 0.61500 0.16560 21 TYR HE2
HO 12.40900 2.20300 -1.85100 0.39920 21 TYR HH
N 4.47300 -0.62100 0.49400 -0.41570 22 PHE N
CT 3.33200 -0.76600 1.37800 -0.00240 22 PHE CA
C 3.89100 -0.57700 2.81900 0.59730 22 PHE C
O 5.07600 -0.88900 3.05300 -0.56790 22 PHE O
CT 2.58100 -2.07100 1.33100 -0.03430 22 PHE CB
CA 3.24700 -3.24300 1.89000 0.01180 22 PHE CG
CA 2.80500 -3.77900 3.09000 -0.12560 22 PHE CD1
CA 4.37500 -3.81300 1.29600 -0.12560 22 PHE CD2
CA 3.40700 -4.89100 3.61600 -0.17040 22 PHE CE1
CA 4.99700 -4.94500 1.81500 -0.17040 22 PHE CE2
CA 4.49900 -5.46400 3.00000 -0.10720 22 PHE CZ
H 5.29400 -0.97000 0.92200 0.27190 22 PHE H
H1 2.51500 -0.06700 1.30300 0.09780 22 PHE HA
HC 1.67200 -1.78100 1.86400 0.02950 22 PHE HB2
HC 2.49100 -2.27300 0.21500 0.02950 22 PHE HB3
HA 1.98500 -3.32500 3.54400 0.13300 22 PHE HD1
HA 4.70900 -3.41300 0.36100 0.13300 22 PHE HD2
HA 3.05300 -5.26600 4.54300 0.14300 22 PHE HE1
HA 5.80000 -5.37900 1.32000 0.14300 22 PHE HE2
HA 4.96100 -6.31000 3.43400 0.12970 22 PHE HZ
N 3.01300 -0.15500 3.74100 -0.41570 23 TYR N
CT 3.39900 -0.10400 5.17500 -0.00140 23 TYR CA
C 3.14600 -1.44400 5.76600 0.59730 23 TYR C
O 2.01700 -1.97700 5.75700 -0.56790 23 TYR O
CT 2.50900 0.89100 5.91200 -0.01520 23 TYR CB
CA 2.95900 1.08600 7.37300 -0.00110 23 TYR CG
CA 2.14800 0.66200 8.41200 -0.19060 23 TYR CD1
CA 4.17800 1.73600 7.66800 -0.19060 23 TYR CD2
CA 2.55400 0.83300 9.73500 -0.23410 23 TYR CE1
CA 4.65800 1.88800 8.98000 -0.23410 23 TYR CE2
C 3.80100 1.41000 9.96100 0.32260 23 TYR CZ
OH 4.20500 1.60600 11.26500 -0.55790 23 TYR OH
H 2.08100 0.00500 3.45600 0.27190 23 TYR H
H1 4.41900 0.25200 5.31100 0.08760 23 TYR HA
HC 2.85100 1.82700 5.47300 0.02950 23 TYR HB2
HC 1.43400 0.82900 5.77300 0.02950 23 TYR HB3
HA 1.20100 0.18600 8.26300 0.16990 23 TYR HD1
HA 4.79500 1.99800 6.80000 0.16990 23 TYR HD2
HA 1.98100 0.49800 10.58300 0.16560 23 TYR HE1
HA 5.59200 2.32800 9.23200 0.16560 23 TYR HE2
HO 4.55900 2.53400 11.15700 0.39920 23 TYR HH
N 4.19700 -2.07000 6.30400 -0.41570 24 ASN N
CT 4.10200 -3.34400 6.98400 0.01430 24 ASN CA
C 3.99400 -2.99100 8.48800 0.59730 24 ASN C
O 4.93700 -2.66500 9.19600 -0.56790 24 ASN O
CT 5.39200 -4.11300 6.75500 -0.20410 24 ASN CB
C 5.34900 -5.43800 7.43300 0.71300 24 ASN CG
O 4.59900 -5.65900 8.39800 -0.59310 24 ASN OD1
N 6.18300 -6.32100 7.02000 -0.91910 24 ASN ND2
H 5.12500 -1.63200 6.32800 0.27190 24 ASN H
H1 3.24500 -3.94000 6.60900 0.10480 24 ASN HA
HC 5.33600 -4.33400 5.66100 0.07970 24 ASN HB2
HC 6.29500 -3.53400 6.83700 0.07970 24 ASN HB3
H 6.20700 -7.29900 7.41100 0.41960 24 ASN HD21
H 6.81700 -6.14700 6.24600 0.41960 24 ASN HD22
N 2.78500 -2.99400 9.01200 -0.41570 25 ALA N
CT 2.50400 -2.56600 10.43400 0.03370 25 ALA CA
C 3.13100 -3.48700 11.50500 0.59730 25 ALA C
O 3.27000 -2.98600 12.62700 -0.56790 25 ALA O
CT 1.02500 -2.24800 10.52000 -0.18250 25 ALA CB
H 1.95600 -3.13100 8.46900 0.27190 25 ALA H
H1 3.03700 -1.62400 10.39000 0.08230 25 ALA HA
HC 0.54300 -1.81900 9.65800 0.06030 25 ALA HB1
HC 0.61900 -3.28100 10.53000 0.06030 25 ALA HB2
HC 0.71100 -1.88300 11.47000 0.06030 25 ALA HB3
N 3.40500 -4.71700 11.18200 -0.34790 26 LYS N
CT 4.04200 -5.66500 12.01800 -0.24000 26 LYS CA
C 5.49200 -5.30500 12.17600 0.73410 26 LYS C
O 6.10800 -5.31500 13.27600 -0.58940 26 LYS O
CT 3.83100 -7.06500 11.51400 -0.00940 26 LYS CB
CT 4.62600 -7.91300 12.45900 0.01870 26 LYS CG
CT 4.17200 -9.33800 12.37600 -0.04790 26 LYS CD
CT 5.28600 -9.96000 13.23900 -0.01430 26 LYS CE
N3 5.28500 -11.38800 12.76200 -0.38540 26 LYS NZ
H 3.27800 -5.02600 10.27100 0.27470 26 LYS H
H1 3.58100 -5.59400 12.99900 0.14260 26 LYS HA
HC 2.75300 -7.30100 11.45000 0.03620 26 LYS HB2
HC 4.17200 -7.20400 10.48700 0.03620 26 LYS HB3
HC 5.72100 -7.91200 12.40800 0.01030 26 LYS HG2
HC 4.45400 -7.66900 13.53500 0.01030 26 LYS HG3
HC 3.23100 -9.57400 12.83400 0.06210 26 LYS HD2
HC 4.19000 -9.74600 11.38300 0.06210 26 LYS HD3
HP 6.22200 -9.48200 13.03900 0.11350 26 LYS HE2
HP 4.93900 -9.95100 14.24400 0.11350 26 LYS HE3
H 5.45600 -11.42500 11.72300 0.34000 26 LYS HZ1
H 6.14000 -11.82300 13.18600 0.34000 26 LYS HZ2
H 4.36100 -11.84300 12.97000 0.34000 26 LYS HZ3
N 6.17100 -4.81900 11.15200 -0.41570 27 ALA N
CT 7.60500 -4.40700 11.20100 0.03370 27 ALA CA
C 7.78600 -2.91600 11.47700 0.59730 27 ALA C
O 8.85400 -2.45600 11.88700 -0.56790 27 ALA O
CT 8.18600 -4.68100 9.81800 -0.18250 27 ALA CB
H 5.66800 -4.80400 10.26100 0.27190 27 ALA H
H1 7.94000 -5.10000 11.96500 0.08230 27 ALA HA
HC 7.58500 -4.17000 9.08900 0.06030 27 ALA HB1
HC 9.20800 -4.33900 9.78800 0.06030 27 ALA HB2
HC 8.08600 -5.73000 9.54700 0.06030 27 ALA HB3
N 6.76400 -2.08700 11.29200 -0.41570 28 GLY N
CT 6.75600 -0.65300 11.41800 -0.02520 28 GLY CA
C 7.62500 0.07000 10.37300 0.59730 28 GLY C
O 8.12700 1.16700 10.62300 -0.56790 28 GLY O
H 5.92700 -2.53700 10.95900 0.27190 28 GLY H
H1 5.79300 -0.16400 11.43700 0.06980 28 GLY HA2
H1 7.23000 -0.36000 12.38400 0.06980 28 GLY HA3
N 7.71000 -0.49100 9.19700 -0.41570 29 LEU N
CT 8.48900 0.04800 8.09000 -0.05180 29 LEU CA
C 7.68000 -0.18800 6.79800 0.59730 29 LEU C
O 6.89300 -1.10900 6.73600 -0.56790 29 LEU O
CT 9.72300 -0.95000 7.90100 -0.11020 29 LEU CB
CT 10.75400 -1.07800 8.96500 0.35310 29 LEU CG
CT 11.86200 -2.06400 8.76600 -0.41210 29 LEU CD1
CT 11.52300 0.21500 9.20800 -0.41210 29 LEU CD2
H 7.27500 -1.39000 8.94800 0.27190 29 LEU H
H1 8.92200 0.99900 8.01500 0.09220 29 LEU HA
HC 9.38700 -1.93300 7.57900 0.04570 29 LEU HB2
HC 10.21500 -0.64200 6.94200 0.04570 29 LEU HB3
HC 10.25000 -1.26500 9.91900 -0.03610 29 LEU HG
HC 11.62800 -3.08800 8.57000 0.10000 29 LEU HD11
HC 12.31000 -1.74000 7.81700 0.10000 29 LEU HD12
HC 12.52600 -1.94600 9.59800 0.10000 29 LEU HD13
HC 10.79200 1.01100 9.33400 0.10000 29 LEU HD21
HC 12.17100 0.11700 10.07000 0.10000 29 LEU HD22
HC 12.06700 0.46600 8.26900 0.10000 29 LEU HD23
N 8.02100 0.64000 5.85400 -0.41570 30 CYS N
CT 7.50300 0.51500 4.44300 0.02130 30 CYS CA
C 8.42600 -0.44400 3.68500 0.59730 30 CYS C
O 9.69000 -0.26500 3.85100 -0.56790 30 CYS O
CT 7.52700 1.89100 3.80900 -0.12310 30 CYS CB
SH 6.22700 2.87400 4.53000 -0.31190 30 CYS SG
H 8.67800 1.37800 5.88300 0.27190 30 CYS H
H1 6.48200 0.28300 4.61300 0.11240 30 CYS HA
H1 8.54400 2.23200 3.96800 0.11120 30 CYS HB2
H1 7.25600 1.85700 2.76300 0.11120 30 CYS HB3
N 7.85600 -1.38700 2.96500 -0.41570 31 GLN N
CT 8.58400 -2.41900 2.26000 -0.00310 31 GLN CA
C 7.98100 -2.50200 0.85000 0.59730 31 GLN C
O 6.92200 -1.96600 0.57400 -0.56790 31 GLN O
CT 8.48600 -3.75900 2.96900 -0.00360 31 GLN CB
CT 9.14000 -3.72800 4.33400 -0.06450 31 GLN CG
C 8.92000 -5.00800 5.10200 0.69510 31 GLN CD
O 8.00000 -5.78900 4.91700 -0.60860 31 GLN OE1
N 9.90000 -5.24700 6.00500 -0.94070 31 GLN NE2
H 6.83000 -1.42400 2.95100 0.27190 31 GLN H
H1 9.63100 -2.18700 2.16600 0.08500 31 GLN HA
HC 7.42100 -4.02700 3.07800 0.01710 31 GLN HB2
HC 8.83100 -4.58900 2.30900 0.01710 31 GLN HB3
HC 10.13800 -3.32500 4.48300 0.03520 31 GLN HG2
HC 8.60600 -2.99000 4.97900 0.03520 31 GLN HG3
H 9.84800 -6.14300 6.53700 0.42510 31 GLN HE21
H 10.65400 -4.53300 6.08700 0.42510 31 GLN HE22
N 8.73000 -3.16400 -0.04300 -0.41570 32 THR N
CT 8.26100 -3.29400 -1.45200 -0.03890 32 THR CA
C 7.41800 -4.53600 -1.56100 0.59730 32 THR C
O 7.40700 -5.56100 -0.89200 -0.56790 32 THR O
CT 9.44000 -3.27500 -2.47200 0.36540 32 THR CB
OH 10.31400 -4.30100 -2.11800 -0.67610 32 THR OG1
CT 10.24300 -2.01400 -2.33400 -0.24380 32 THR CG2
H 9.60700 -3.60200 0.20700 0.27190 32 THR H
H1 7.76500 -2.38400 -1.80700 0.10070 32 THR HA
H1 9.01800 -3.32100 -3.49700 0.00430 32 THR HB
HO 9.70700 -5.08900 -2.14600 0.41020 32 THR HG1
HC 10.69000 -1.74800 -1.36700 0.06420 32 THR HG21
HC 10.94200 -2.02600 -3.18700 0.06420 32 THR HG22
HC 9.64100 -1.13900 -2.65800 0.06420 32 THR HG23
N 6.56200 -4.51000 -2.57700 -0.41570 33 PHE N
CT 5.71000 -5.60300 -2.97500 -0.00240 33 PHE CA
C 5.49500 -5.41400 -4.50900 0.59730 33 PHE C
O 5.68700 -4.37000 -5.06400 -0.56790 33 PHE O
CT 4.40800 -5.65700 -2.24800 -0.03430 33 PHE CB
CA 3.27800 -4.77900 -2.67000 0.01180 33 PHE CG
CA 2.16600 -5.25000 -3.36300 -0.12560 33 PHE CD1
CA 3.32300 -3.44500 -2.29100 -0.12560 33 PHE CD2
CA 1.13400 -4.43100 -3.71000 -0.17040 33 PHE CE1
CA 2.29500 -2.56000 -2.62400 -0.17040 33 PHE CE2
CA 1.25000 -3.11600 -3.35100 -0.10720 33 PHE CZ
H 6.53400 -3.73200 -3.22700 0.27190 33 PHE H
H1 6.14900 -6.55500 -2.72900 0.09780 33 PHE HA
HC 4.01700 -6.68000 -2.19500 0.02950 33 PHE HB2
HC 4.63100 -5.35100 -1.21000 0.02950 33 PHE HB3
HA 2.17300 -6.24700 -3.65600 0.13300 33 PHE HD1
HA 4.14800 -3.10400 -1.69000 0.13300 33 PHE HD2
HA 0.29700 -4.72000 -4.30100 0.14300 33 PHE HE1
HA 2.27300 -1.59000 -2.33600 0.14300 33 PHE HE2
HA 0.42300 -2.44800 -3.61500 0.12970 33 PHE HZ
N 4.99500 -6.45900 -5.09800 -0.41570 34 VAL N
CT 4.65600 -6.49600 -6.56200 -0.08750 34 VAL CA
C 3.14000 -6.23800 -6.73200 0.59730 34 VAL C
O 2.24100 -6.97300 -6.26900 -0.56790 34 VAL O
CT 5.06800 -7.87800 -7.14500 0.29850 34 VAL CB
CT 4.75600 -7.79800 -8.63400 -0.31920 34 VAL CG1
CT 6.55600 -8.05000 -6.94300 -0.31920 34 VAL CG2
H 4.87500 -7.33800 -4.59000 0.27190 34 VAL H
H1 5.26300 -5.73500 -7.01200 0.09690 34 VAL HA
HC 4.53400 -8.60700 -6.51300 -0.02970 34 VAL HB
HC 3.77700 -7.55300 -8.96800 0.07910 34 VAL HG11
HC 5.39000 -6.94700 -8.93700 0.07910 34 VAL HG12
HC 5.21000 -8.53600 -9.23700 0.07910 34 VAL HG13
HC 6.85300 -7.90900 -5.89500 0.07910 34 VAL HG21
HC 6.81200 -9.10700 -7.06200 0.07910 34 VAL HG22
HC 7.26500 -7.44900 -7.48700 0.07910 34 VAL HG23
N 2.85600 -5.11700 -7.36400 -0.41570 35 TYR N
CT 1.49700 -4.69300 -7.70200 -0.00140 35 TYR CA
C 1.24700 -5.17400 -9.16200 0.59730 35 TYR C
O 2.08100 -4.94200 -10.04400 -0.56790 35 TYR O
CT 1.42000 -3.14700 -7.48700 -0.01520 35 TYR CB
CA 0.16000 -2.49700 -8.00400 -0.00110 35 TYR CG
CA -1.08600 -3.02700 -7.69700 -0.19060 35 TYR CD1
CA 0.25300 -1.45400 -8.90000 -0.19060 35 TYR CD2
CA -2.22800 -2.47000 -8.25300 -0.23410 35 TYR CE1
CA -0.92000 -0.85600 -9.41800 -0.23410 35 TYR CE2
C -2.12200 -1.39700 -9.09500 0.32260 35 TYR CZ
OH -3.23700 -0.83100 -9.63500 -0.55790 35 TYR OH
H 3.56200 -4.51900 -7.75000 0.27190 35 TYR H
H1 0.80300 -5.04800 -6.95200 0.08760 35 TYR HA
HC 1.37900 -3.17600 -6.41700 0.02950 35 TYR HB2
HC 2.36000 -2.76600 -7.91800 0.02950 35 TYR HB3
HA -1.19200 -3.86100 -6.99300 0.16990 35 TYR HD1
HA 1.21500 -1.00800 -9.16200 0.16990 35 TYR HD2
HA -3.22800 -2.85100 -7.96200 0.16560 35 TYR HE1
HA -0.79100 -0.01300 -10.12300 0.16560 35 TYR HE2
HO -3.57200 0.03700 -9.39100 0.39920 35 TYR HH
N 0.06600 -5.72800 -9.39500 -0.41570 36 GLY N
CT -0.29600 -6.26600 -10.71200 -0.02520 36 GLY CA
C -0.75800 -5.26400 -11.72700 0.59730 36 GLY C
O -0.94100 -5.67100 -12.87400 -0.56790 36 GLY O
H -0.63800 -5.94200 -8.70000 0.27190 36 GLY H
H1 0.65500 -6.66600 -11.08000 0.06980 36 GLY HA2
H1 -0.85700 -7.19500 -10.64400 0.06980 36 GLY HA3
N -0.96900 -4.05400 -11.36000 -0.41570 37 GLY N
CT -1.34400 -3.04500 -12.29400 -0.02520 37 GLY CA
C -2.74600 -2.53700 -12.37600 0.59730 37 GLY C
O -3.01300 -1.57800 -13.15500 -0.56790 37 GLY O
H -0.76700 -3.73700 -10.38700 0.27190 37 GLY H
H1 -0.69100 -2.19500 -12.08800 0.06980 37 GLY HA2
H1 -1.10100 -3.29100 -13.34600 0.06980 37 GLY HA3
N -3.64800 -3.14500 -11.67100 -0.41570 38 CYS N
CT -5.00700 -2.58200 -11.66100 0.02130 38 CYS CA
C -5.60100 -2.83900 -10.27700 0.59730 38 CYS C
O -5.25400 -3.81000 -9.55300 -0.56790 38 CYS O
CT -5.94500 -3.26700 -12.68600 -0.12310 38 CYS CB
SH -6.24500 -5.01400 -12.48800 -0.31190 38 CYS SG
H -3.47100 -3.93900 -11.07100 0.27190 38 CYS H
H1 -4.84600 -1.57300 -11.97400 0.11240 38 CYS HA
H1 -6.90600 -2.78700 -12.60200 0.11120 38 CYS HB2
H1 -5.53300 -3.17700 -13.69600 0.11120 38 CYS HB3
N -6.58800 -2.03700 -9.95700 -0.34790 39 ARG N
CT -7.38000 -2.14400 -8.74800 -0.26370 39 ARG CA
C -6.59600 -1.99500 -7.42700 0.73410 39 ARG C
O -6.91800 -2.72300 -6.49900 -0.58940 39 ARG O
CT -8.10700 -3.48000 -8.73700 -0.00070 39 ARG CB
CT -9.01600 -3.49300 -9.99200 0.03900 39 ARG CG
CT -9.81600 -4.78100 -9.96000 0.04860 39 ARG CD
N2 -10.45500 -4.91000 -11.26300 -0.52950 39 ARG NE
CA -11.36500 -5.81200 -11.64300 0.80760 39 ARG CZ
N2 -11.80300 -6.76600 -10.83300 -0.86270 39 ARG NH1
N2 -11.83400 -5.75700 -12.89200 -0.86270 39 ARG NH2
H -6.76500 -1.27300 -10.53200 0.27470 39 ARG H
H1 -8.10500 -1.32500 -8.64600 0.15600 39 ARG HA
HC -7.51100 -4.37200 -8.82300 0.03270 39 ARG HB2
HC -8.78100 -3.61700 -7.90300 0.03270 39 ARG HB3
HC -9.64900 -2.65000 -10.12100 0.02850 39 ARG HG2
HC -8.46100 -3.57200 -10.87500 0.02850 39 ARG HG3
H1 -9.11200 -5.58700 -9.83400 0.06870 39 ARG HD2
H1 -10.40100 -4.73900 -9.10000 0.06870 39 ARG HD3
H -10.18100 -4.23000 -11.97700 0.34560 39 ARG HE
H -11.41500 -6.77200 -9.87400 0.44780 39 ARG HH11
H -12.49400 -7.42400 -11.20600 0.44780 39 ARG HH12
H -11.57800 -5.11300 -13.61000 0.44780 39 ARG HH21
H -12.52600 -6.46000 -13.16900 0.44780 39 ARG HH22
N -5.71000 -1.07000 -7.46600 -0.41570 40 ALA N
CT -4.90300 -0.75400 -6.29800 0.03370 40 ALA CA
C -5.80900 -0.41700 -5.11900 0.59730 40 ALA C
O -6.92300 0.13900 -5.22800 -0.56790 40 ALA O
CT -4.00300 0.45700 -6.50800 -0.18250 40 ALA CB
H -5.45000 -0.46300 -8.18400 0.27190 40 ALA H
H1 -4.28500 -1.61200 -6.11500 0.08230 40 ALA HA
HC -4.43200 1.35600 -6.91200 0.06030 40 ALA HB1
HC -3.54300 0.67900 -5.51700 0.06030 40 ALA HB2
HC -3.22000 0.07300 -7.16500 0.06030 40 ALA HB3
N -5.31800 -0.71800 -3.94500 -0.34790 41 LYS N
CT -5.93300 -0.39700 -2.61800 -0.24000 41 LYS CA
C -5.10900 0.75800 -2.05500 0.73410 41 LYS C
O -4.13000 1.29400 -2.66100 -0.58940 41 LYS O
CT -6.14500 -1.58300 -1.73100 -0.00940 41 LYS CB
CT -7.18500 -2.57400 -2.17800 0.01870 41 LYS CG
CT -7.31700 -3.75500 -1.26100 -0.04790 41 LYS CD
CT -8.18900 -4.78200 -1.98300 -0.01430 41 LYS CE
N3 -9.58800 -4.30700 -2.08800 -0.38540 41 LYS NZ
H -4.37900 -1.08800 -3.90600 0.27470 41 LYS H
H1 -6.85900 -0.00300 -3.02700 0.14260 41 LYS HA
HC -5.10500 -1.87700 -1.62400 0.03620 41 LYS HB2
HC -6.34500 -1.30900 -0.67200 0.03620 41 LYS HB3
HC -8.19700 -2.11100 -2.33500 0.01030 41 LYS HG2
HC -6.88500 -2.92300 -3.19300 0.01030 41 LYS HG3
HC -6.40100 -4.37400 -1.16100 0.06210 41 LYS HD2
HC -7.69200 -3.69600 -0.24200 0.06210 41 LYS HD3
HP -7.88000 -4.76500 -3.03900 0.11350 41 LYS HE2
HP -8.13600 -5.78800 -1.61900 0.11350 41 LYS HE3
H -9.70400 -3.28300 -2.03200 0.34000 41 LYS HZ1
H -9.92300 -4.63800 -3.04000 0.34000 41 LYS HZ2
H -10.24900 -4.86300 -1.52500 0.34000 41 LYS HZ3
N -5.45000 1.26100 -0.86000 -0.34790 42 ARG N
CT -4.83900 2.46800 -0.31500 -0.26370 42 ARG CA
C -3.40800 2.23900 0.21000 0.73410 42 ARG C
O -2.66400 3.19500 0.07300 -0.58940 42 ARG O
CT -5.71600 3.11600 0.71500 -0.00070 42 ARG CB
CT -6.96600 3.75200 0.20000 0.03900 42 ARG CG
CT -7.99900 4.29000 1.12300 0.04860 42 ARG CD
N2 -8.65800 3.07900 1.57500 -0.52950 42 ARG NE
CA -9.44800 3.04200 2.68300 0.80760 42 ARG CZ
N2 -9.72700 4.14200 3.40700 -0.86270 42 ARG NH1
N2 -10.01100 1.88200 3.06500 -0.86270 42 ARG NH2
H -6.25000 0.86100 -0.40900 0.27470 42 ARG H
H1 -4.72300 3.19400 -1.15700 0.15600 42 ARG HA
HC -5.96000 2.37100 1.49800 0.03270 42 ARG HB2
HC -5.11900 3.74200 1.37900 0.03270 42 ARG HB3
HC -6.86600 4.44400 -0.64600 0.02850 42 ARG HG2
HC -7.47500 3.04700 -0.43900 0.02850 42 ARG HG3
H1 -7.39900 4.70800 1.96000 0.06870 42 ARG HD2
H1 -8.54700 5.07400 0.69400 0.06870 42 ARG HD3
H -8.52600 2.22400 1.09400 0.34560 42 ARG HE
H -10.33500 3.98200 4.23400 0.44780 42 ARG HH11
H -9.34000 5.06800 3.22200 0.44780 42 ARG HH12
H -9.91600 0.98000 2.62100 0.44780 42 ARG HH21
H -10.59300 1.88200 3.90900 0.44780 42 ARG HH22
N -3.09500 1.08300 0.68500 -0.41570 43 ASN N
CT -1.72000 0.85400 1.23900 0.01430 43 ASN CA
C -0.83300 0.36200 0.07200 0.59730 43 ASN C
O -0.46500 -0.81500 -0.06700 -0.56790 43 ASN O
CT -1.87900 -0.20800 2.32100 -0.20410 43 ASN CB
C -0.57200 -0.33000 3.10400 0.71300 43 ASN CG
O 0.36700 0.46000 2.97100 -0.59310 43 ASN OD1
N -0.51100 -1.32000 3.92700 -0.91910 43 ASN ND2
H -3.77200 0.35200 0.75400 0.27190 43 ASN H
H1 -1.45500 1.82300 1.60500 0.10480 43 ASN HA
HC -2.72100 0.06700 2.98000 0.07970 43 ASN HB2
HC -2.27700 -1.13300 1.83500 0.07970 43 ASN HB3
H -1.37100 -1.95400 3.91000 0.41960 43 ASN HD21
H 0.25100 -1.62800 4.53700 0.41960 43 ASN HD22
N -0.59700 1.30600 -0.75200 -0.41570 44 ASN N
CT 0.12700 1.16600 -2.05900 0.01430 44 ASN CA
C 0.60800 2.57100 -2.38400 0.59730 44 ASN C
O -0.18400 3.46200 -2.63000 -0.56790 44 ASN O
CT -0.81400 0.52900 -3.06900 -0.20410 44 ASN CB
C -0.25100 0.37600 -4.51500 0.71300 44 ASN CG
O 0.64100 1.09800 -4.91600 -0.59310 44 ASN OD1
N -0.84800 -0.54300 -5.23000 -0.91910 44 ASN ND2
H -0.91100 2.25600 -0.76700 0.27190 44 ASN H
H1 0.87000 0.46600 -1.89800 0.10480 44 ASN HA
HC -1.24100 -0.41400 -2.85300 0.07970 44 ASN HB2
HC -1.65900 1.18500 -3.23500 0.07970 44 ASN HB3
H -0.50000 -0.66500 -6.20400 0.41960 44 ASN HD21
H -1.59400 -1.11600 -4.84600 0.41960 44 ASN HD22
N 1.93500 2.69800 -2.39000 -0.41570 45 PHE N
CT 2.57100 3.97700 -2.57900 -0.00240 45 PHE CA
C 3.71900 3.84500 -3.62000 0.59730 45 PHE C
O 4.37300 2.82400 -3.71500 -0.56790 45 PHE O
CT 3.23000 4.38700 -1.21900 -0.03430 45 PHE CB
CA 2.29400 4.48800 -0.06800 0.01180 45 PHE CG
CA 2.03400 3.40500 0.75400 -0.12560 45 PHE CD1
CA 1.62100 5.68500 0.07400 -0.12560 45 PHE CD2
CA 1.13700 3.50400 1.80500 -0.17040 45 PHE CE1
CA 0.69400 5.80900 1.13100 -0.17040 45 PHE CE2
CA 0.48400 4.70400 1.95600 -0.10720 45 PHE CZ
H 2.56700 1.95000 -2.12300 0.27190 45 PHE H
H1 1.90000 4.78400 -2.72800 0.09780 45 PHE HA
HC 3.79200 3.45800 -1.09200 0.02950 45 PHE HB2
HC 3.93700 5.18500 -1.34700 0.02950 45 PHE HB3
HA 2.53100 2.51900 0.56800 0.13300 45 PHE HD1
HA 1.84700 6.53200 -0.54000 0.13300 45 PHE HD2
HA 0.91300 2.71000 2.45100 0.14300 45 PHE HE1
HA 0.23500 6.69300 1.33900 0.14300 45 PHE HE2
HA -0.19200 4.78800 2.77700 0.12970 45 PHE HZ
N 3.93200 4.99200 -4.22800 -0.34790 46 LYS N
CT 5.00600 5.03500 -5.25100 -0.24000 46 LYS CA
C 6.34500 5.35300 -4.67900 0.73410 46 LYS C
O 7.33700 5.07700 -5.37800 -0.58940 46 LYS O
CT 4.69800 5.91700 -6.46000 -0.00940 46 LYS CB
CT 3.52900 5.39400 -7.30700 0.01870 46 LYS CG
CT 3.22500 6.36800 -8.46700 -0.04790 46 LYS CD
CT 1.78700 6.05900 -8.79900 -0.01430 46 LYS CE
N3 1.24500 6.82300 -9.93400 -0.38540 46 LYS NZ
H 3.34600 5.80700 -4.04800 0.27470 46 LYS H
H1 5.08800 4.02300 -5.58700 0.14260 46 LYS HA
HC 4.41600 6.89700 -6.03300 0.03620 46 LYS HB2
HC 5.54500 5.96200 -7.13100 0.03620 46 LYS HB3
HC 3.70700 4.43300 -7.77600 0.01030 46 LYS HG2
HC 2.59700 5.41300 -6.75900 0.01030 46 LYS HG3
HC 3.06000 7.35600 -7.96300 0.06210 46 LYS HD2
HC 4.01500 6.53500 -9.15100 0.06210 46 LYS HD3
HP 1.69300 4.98000 -8.95300 0.11350 46 LYS HE2
HP 1.18500 6.28700 -7.90500 0.11350 46 LYS HE3
H 1.91100 6.57300 -10.69500 0.34000 46 LYS HZ1
H 0.22900 6.63800 -10.12500 0.34000 46 LYS HZ2
H 1.22200 7.84300 -9.73000 0.34000 46 LYS HZ3
N 6.36900 5.89100 -3.46200 -0.41570 47 SER N
CT 7.66100 6.19500 -2.85400 -0.02490 47 SER CA
C 7.59800 5.86100 -1.35500 0.59730 47 SER C
O 6.51300 5.90300 -0.73600 -0.56790 47 SER O
CT 8.08500 7.66300 -2.95200 0.21170 47 SER CB
OH 7.19500 8.41700 -2.19300 -0.65460 47 SER OG
H 5.50900 6.08300 -2.95400 0.27190 47 SER H
H1 8.47900 5.64000 -3.27800 0.08430 47 SER HA
H1 9.05900 7.75800 -2.44300 0.03520 47 SER HB2
H1 8.13900 8.14200 -3.93800 0.03520 47 SER HB3
HO 6.91400 9.22100 -2.58900 0.42750 47 SER HG
N 8.76700 5.53000 -0.90000 -0.41570 48 ALA N
CT 8.92300 5.24600 0.56400 0.03370 48 ALA CA
C 8.60400 6.44300 1.46300 0.59730 48 ALA C
O 8.06900 6.30300 2.58600 -0.56790 48 ALA O
CT 10.30000 4.69000 0.85100 -0.18250 48 ALA CB
H 9.59700 5.46900 -1.42200 0.27190 48 ALA H
H1 8.02300 4.66600 0.68200 0.08230 48 ALA HA
HC 11.10400 5.34200 0.52000 0.06030 48 ALA HB1
HC 10.38100 4.42700 1.91100 0.06030 48 ALA HB2
HC 10.39400 3.75900 0.29400 0.06030 48 ALA HB3
N 8.87700 7.64900 0.99000 -0.51630 49 GLU N
CT 8.60800 8.85300 1.71200 0.03970 49 GLU CA
C 7.10000 9.03700 1.85400 0.53660 49 GLU C
O 6.67300 9.36800 2.97100 -0.58190 49 GLU O
CT 9.30900 9.94600 0.86800 0.05600 49 GLU CB
CT 10.70500 9.54600 0.28800 0.01360 49 GLU CG
C 11.07800 8.55000 -0.78700 0.80540 49 GLU CD
O2 11.41400 7.36200 -0.88800 -0.81880 49 GLU OE1
O2 11.20700 8.80200 -2.01500 -0.81880 49 GLU OE2
H 9.28000 7.76200 0.09800 0.29360 49 GLU H
H1 8.92600 9.04900 2.71000 0.11050 49 GLU HA
HC 8.74400 9.76900 -0.09700 -0.01730 49 GLU HB2
HC 8.83800 10.88200 1.05900 -0.01730 49 GLU HB3
HC 11.23300 10.44200 0.01400 -0.04250 49 GLU HG2
HC 11.14700 9.07800 1.15200 -0.04250 49 GLU HG3
N 6.33600 8.85200 0.79000 -0.51630 50 ASP N
CT 4.91300 9.04500 0.92100 0.03810 50 ASP CA
C 4.35900 7.96900 1.86500 0.53660 50 ASP C
O 3.47200 8.26300 2.63000 -0.58190 50 ASP O
CT 4.17300 8.55500 -0.27700 -0.03030 50 ASP CB
C 3.56800 9.48800 -1.25400 0.79940 50 ASP CG
O2 4.46000 10.22600 -1.67200 -0.80140 50 ASP OD1
O2 2.35500 9.18800 -1.34300 -0.80140 50 ASP OD2
H 6.72100 8.57800 -0.07400 0.29360 50 ASP H
H1 4.61400 10.03100 1.17700 0.08800 50 ASP HA
HC 4.67100 7.78600 -0.86100 -0.01220 50 ASP HB2
HC 3.34300 7.86800 0.01500 -0.01220 50 ASP HB3
N 4.86200 6.74900 1.76400 -0.41570 51 CYS N
CT 4.41800 5.66000 2.59600 0.02130 51 CYS CA
C 4.60300 5.99200 4.08700 0.59730 51 CYS C
O 3.71200 5.88300 4.92900 -0.56790 51 CYS O
CT 5.14400 4.38700 2.17200 -0.12310 51 CYS CB
SH 4.73500 2.91800 3.16700 -0.31190 51 CYS SG
H 5.60900 6.55100 1.12700 0.27190 51 CYS H
H1 3.37600 5.49900 2.37200 0.11240 51 CYS HA
H1 4.89300 4.07500 1.18900 0.11120 51 CYS HB2
H1 6.21700 4.52300 2.12700 0.11120 51 CYS HB3
N 5.85000 6.38800 4.34100 -0.41570 52 MET N
CT 6.24500 6.72800 5.72100 -0.02370 52 MET CA
C 5.49600 7.95200 6.24700 0.59730 52 MET C
O 5.01800 7.91700 7.40300 -0.56790 52 MET O
CT 7.77200 6.88100 5.89200 0.03420 52 MET CB
CT 8.43700 5.52000 5.87600 0.00180 52 MET CG
S 8.09800 4.32300 7.18900 -0.27370 52 MET SD
CT 8.92600 5.11500 8.57500 -0.05360 52 MET CE
H 6.57500 6.43700 3.68200 0.27190 52 MET H
H1 6.02200 5.92900 6.41900 0.08800 52 MET HA
HC 8.14500 7.67400 5.26800 0.02410 52 MET HB2
HC 7.76900 7.18800 6.94900 0.02410 52 MET HB3
H1 7.99400 4.93500 5.04600 0.04400 52 MET HG2
H1 9.51000 5.54000 5.72700 0.04400 52 MET HG3
H1 8.45200 6.08800 8.65700 0.06840 52 MET HE1
H1 8.44600 4.67800 9.48400 0.06840 52 MET HE2
H1 9.95100 4.91400 8.60300 0.06840 52 MET HE3
N 5.35800 8.95200 5.45000 -0.34790 53 ARG N
CT 4.60200 10.15400 5.79800 -0.26370 53 ARG CA
C 3.13300 9.85100 6.10100 0.73410 53 ARG C
O 2.55100 10.49300 6.99900 -0.58940 53 ARG O
CT 4.57200 11.10200 4.59200 -0.00070 53 ARG CB
CT 4.01100 12.47000 4.89900 0.03900 53 ARG CG
CT 4.83900 13.51000 4.19500 0.04860 53 ARG CD
N2 4.86200 13.11000 2.81500 -0.52950 53 ARG NE
CA 5.93400 13.38400 2.08200 0.80760 53 ARG CZ
N2 6.99100 13.99700 2.58100 -0.86270 53 ARG NH1
N2 5.96100 12.99400 0.83700 -0.86270 53 ARG NH2
H 5.75800 8.98700 4.54300 0.27470 53 ARG H
H1 5.10000 10.59400 6.64500 0.15600 53 ARG HA
HC 5.64400 11.19600 4.39200 0.03270 53 ARG HB2
HC 4.07700 10.57400 3.78700 0.03270 53 ARG HB3
HC 3.02600 12.77700 4.97100 0.02850 53 ARG HG2
HC 4.40500 12.62300 5.92800 0.02850 53 ARG HG3
H1 4.39600 14.42300 4.45200 0.06870 53 ARG HD2
H1 5.82300 13.52900 4.61300 0.06870 53 ARG HD3
H 4.08400 12.61200 2.34800 0.34560 53 ARG HE
H 7.76600 14.12000 1.89700 0.44780 53 ARG HH11
H 7.01100 14.31200 3.56300 0.44780 53 ARG HH12
H 5.17300 12.51300 0.42700 0.44780 53 ARG HH21
H 6.81400 13.22700 0.31500 0.44780 53 ARG HH22
N 2.50800 8.90900 5.38900 -0.41570 54 THR N
CT 1.12000 8.58200 5.62800 -0.03890 54 THR CA
C 0.85000 7.61800 6.78600 0.59730 54 THR C
O -0.15300 7.77500 7.53900 -0.56790 54 THR O
CT 0.54200 7.98500 4.30600 0.36540 54 THR CB
OH 0.72900 8.94100 3.26000 -0.67610 54 THR OG1
CT -0.92600 7.52900 4.46000 -0.24380 54 THR CG2
H 3.06200 8.42900 4.70100 0.27190 54 THR H
H1 0.47400 9.43700 5.84800 0.10070 54 THR HA
H1 1.14700 7.09700 4.00600 0.00430 54 THR HB
HO 1.67400 9.01500 2.99400 0.41020 54 THR HG1
HC -1.42700 8.20700 5.19600 0.06420 54 THR HG21
HC -1.39100 7.42600 3.49800 0.06420 54 THR HG22
HC -0.87600 6.62700 5.05600 0.06420 54 THR HG23
N 1.69400 6.58500 6.87900 -0.41570 55 CYS N
CT 1.49500 5.52900 7.82000 0.02130 55 CYS CA
C 2.48400 5.33900 8.95500 0.59730 55 CYS C
O 2.08500 4.62400 9.83200 -0.56790 55 CYS O
CT 1.41600 4.20600 7.05100 -0.12310 55 CYS CB
SH 0.03900 3.97500 5.91500 -0.31190 55 CYS SG
H 2.47800 6.47000 6.27100 0.27190 55 CYS H
H1 0.56000 5.71300 8.33400 0.11240 55 CYS HA
H1 2.31400 4.02000 6.49400 0.11120 55 CYS HB2
H1 1.45400 3.44700 7.84800 0.11120 55 CYS HB3
N 3.60800 5.93500 8.83300 -0.41570 56 GLY N
CT 4.52500 5.61300 9.94000 -0.02520 56 GLY CA
C 4.50100 6.45000 11.22300 0.59730 56 GLY C
O 3.65600 7.25400 11.55700 -0.56790 56 GLY O
H 3.87000 6.48200 8.05600 0.27190 56 GLY H
H1 4.04800 4.68000 10.29600 0.06980 56 GLY HA2
H1 5.52000 5.28000 9.68700 0.06980 56 GLY HA3
N 5.57000 6.16000 11.93600 -0.41570 57 GLY N
CT 6.17100 6.61100 13.21000 -0.02520 57 GLY CA
C 7.66600 6.14400 13.28200 0.59730 57 GLY C
O 8.57500 6.09800 12.37700 -0.56790 57 GLY O
H 6.22200 5.44600 11.53200 0.27190 57 GLY H
H1 6.19400 7.64000 13.42400 0.06980 57 GLY HA2
H1 5.67300 6.10300 14.04000 0.06980 57 GLY HA3
N 7.96600 5.68400 14.52800 -0.41570 58 ALA N
CT 9.37500 5.16000 14.61700 0.03370 58 ALA CA
C 9.17300 3.80100 15.30600 0.59730 58 ALA C
O2 8.73500 3.76000 16.48700 -0.81880 58 ALA OE1
CT 10.25600 6.30500 15.01300 -0.18250 58 ALA CB
O2 9.40900 2.79000 14.59600 -0.81880 58 ALA OE2
H 7.34500 5.62600 15.32000 0.27190 58 ALA H
H1 9.50600 4.89500 13.54700 0.08230 58 ALA HA
HC 9.75600 7.25400 14.96100 0.06030 58 ALA HB1
HC 10.56500 6.14600 16.04900 0.06030 58 ALA HB2
HC 11.19000 6.30800 14.44900 0.06030 58 ALA HB3
DSTC NONE
GCEN CAVB RSIG ALTI
! Grand-canonical ens., cavity biased,
! LJ sigma-based cavity radii, alternating i/d
1.0 2.5 1000.0 30 30 30 1000 1 1 0000100 50000
CNFG RANC ASCI SIZE
!Random configuration of 10 (from NSLV) waters
! using the given cell size and writing ASCII file
RUNS 10000 100 25000 100000 100000 100000 100001
STOP
!Files needed for run: none.
!Files created by the run:
! * bpti.ckp: checkpoint file after the run;
! * bpti.crd: initial configuration.
! * bpti.2.crd: final configuration after the run.