Canonical, grand-canonical and isothermal/isobaric ensemble Monte Carlo simulations and their analysis
=== Mihaly Mezei ===
Computer word size: 32 bits Largest real and double= 0.10E+35 0.10+305 Number of bits per word in a bitmap= 31
Maximum number of atoms=2506100, solvents+1=25000, solute atoms=6200, solvent atoms/molecule=100
Program was last modified on 05/25/2021, simulation and proximity common blocks were last modified on 03/27/2021 and 10/29/2014, resp.
Date: Tue May 25 14:29:43 2021
Unix hostname: lh06c10
Unix directory: /hpc/users/mezeim01/mmc/examples
MMC> Input line 1 : !IV.3. Grand-canonical ensemble
MMC> Input line 2 :
MMC> Input line 3 : !This input runs MC simulation in the grand-canonical ensemble. The
MMC> Input line 4 : !solute is the protein BPTI (from the PDB <http://www.rcsb.org/pdb/).
MMC> Input line 5 :
MMC> Input line 6 : FILE bpti
MMC> Input line 7 : PRNT DETL !Echo formatted data, print extra inf
MMC> Input line 8 : HRDW VC32 ! 32-bit vector
MMC> Input line 9 : SVVC SPCC 7.75 ! Solvent cutoff
Real number read: 7.750000
Real default set to 0.000000
Real default set to 0.000000
MMC> Input line 10 : SUVC MIGC 0.0 ! MI on the solute
MMC> Input line 11 : PBCN RECT 24.87 40.39 66.2 !Rectangular PBC
Real number read: 24.869999
Real number read: 40.389999
Real number read: 66.199997
MMC> Input line 12 : MOVE RAND ! Random selections
MMC> Input line 13 : TEMP 298
Real number read: 298.000000
MMC> Input line 14 : NSLV 10 !10 solvent molecules to start with
Integer number read: 10
Integer default set to 0
MMC> Input line 15 : STEP 0.00 00.0 0.55 40.0 60
Real number read: 0.000000
Real number read: 0.000000
Real number read: 0.550000
Real number read: 40.000000
Integer number read: 60
MMC> Input line 16 : ! slt, slv stepsize, slt move freq.
MMC> Input line 17 : SVPT TIP4 TIP4
MMC> Input line 18 : SUPT AM94
Default key set: CLMG
MMC> Input line 19 : SAMP FBSC 0.5 ! Scaled force-biased sampling
Real number read: 0.500000
rectype 27 : 2
rectype 28 : 4.000 0.200 7.000 1.000
MMC> Input line 22 : PMOD AM94 1
Integer number read: 1
Potential modification for potential library AM94
Number of new atom types= 1
rectype 17 : 75 27 0.00000
Atom type # 75 label: first shell radius= 0.00 A functional group (if known):COO-
rectype 18b : 8 0.160000E+01 0.200000E+00
75 Element: O Rmin= 1.600 A sigma= 1.425 A epsilon/Emin= 0.20000 kcal/mol charge=
MMC> Input line 25 : SLTA SMPL MMC READ 892
Integer number read: 892
Integer default set to 0
Integer default set to 0
Integer default set to 892
1 rectype 14 : N3 -2.55400 7.05800 12.80100 -0.37640 1 ARG N 0
2 rectype 14 : CT -2.52500 6.36100 11.48300 -0.26370 1 ARG CA 0
3 rectype 14 : C -3.86700 5.72500 11.07700 0.73410 1 ARG C 0
4 rectype 14 : O -4.68700 5.07500 11.76900 -0.58940 1 ARG O 0
5 rectype 14 : CT -1.24800 5.51600 11.47600 -0.00070 1 ARG CB 0
6 rectype 14 : CT -1.66700 4.10600 11.76700 0.03900 1 ARG CG 0
7 rectype 14 : CT -0.40100 3.32300 11.77600 0.04860 1 ARG CD 0
8 rectype 14 : N2 0.23800 3.64000 13.04100 -0.52950 1 ARG NE 0
9 rectype 14 : CA 1.54300 3.81100 13.20400 0.80760 1 ARG CZ 0
10 rectype 14 : N2 2.37100 3.68600 12.20300 -0.86270 1 ARG NH1 0
11 rectype 14 : N2 2.02200 4.09700 14.41700 -0.86270 1 ARG NH2 0
12 rectype 14 : H -3.39800 6.76900 13.34200 0.34000 1 ARG H1 0
13 rectype 14 : H -1.65900 6.77900 13.26800 0.34000 1 ARG H2 0
14 rectype 14 : H -2.32600 8.09100 12.63400 0.34000 1 ARG H3 0
15 rectype 14 : H1 -2.36100 7.16100 10.76500 0.15600 1 ARG HA 0
16 rectype 14 : HC -0.74200 5.73400 10.55300 0.03270 1 ARG HB2 0
17 rectype 14 : HC -0.62700 5.85700 12.29800 0.03270 1 ARG HB3 0
18 rectype 14 : HC -2.14400 4.02100 12.73400 0.02850 1 ARG HG2 0
19 rectype 14 : HC -2.30400 3.70000 11.04800 0.02850 1 ARG HG3 0
20 rectype 14 : H1 -0.60200 2.27700 11.63900 0.06870 1 ARG HD2 0
21 rectype 14 : H1 0.09000 3.54800 10.87900 0.06870 1 ARG HD3 0
22 rectype 14 : H -0.32500 3.75100 13.90400 0.34560 1 ARG HE 0
23 rectype 14 : H 3.36300 3.80600 12.36700 0.44780 1 ARG HH11 0
24 rectype 14 : H 1.96700 3.45100 11.29700 0.44780 1 ARG HH12 0
25 rectype 14 : H 1.34900 4.18500 15.19800 0.44780 1 ARG HH21 0
26 rectype 14 : H 3.05300 4.19200 14.47900 0.44780 1 ARG HH22 0
27 rectype 14 : N -4.05000 5.94400 9.78100 -0.25480 2 PRO N 0
28 rectype 14 : CT -5.24200 5.49800 9.01400 -0.02660 2 PRO CA 0
29 rectype 14 : C -5.23000 4.01400 9.12300 0.58960 2 PRO C 0
30 rectype 14 : O -4.26300 3.25200 9.12000 -0.57480 2 PRO O 0
31 rectype 14 : CT -4.99200 6.05400 7.64000 -0.00700 2 PRO CB 0
32 rectype 14 : CT -3.91800 7.12900 7.68800 0.01890 2 PRO CG 0
33 rectype 14 : CT -3.09000 6.70900 8.88200 0.01920 2 PRO CD 0
34 rectype 14 : H1 -5.95400 6.20200 9.45600 0.06410 2 PRO HA 0
35 rectype 14 : HC -4.66200 5.32600 7.02900 0.02530 2 PRO HB2 0
36 rectype 14 : HC -5.85800 6.38300 7.14200 0.02530 2 PRO HB3 0
37 rectype 14 : HC -3.58900 7.37900 6.87600 0.02130 2 PRO HG2 0
38 rectype 14 : HC -4.38000 8.03600 8.13600 0.02130 2 PRO HG3 0
39 rectype 14 : H1 -2.21700 6.15600 8.79000 0.03910 2 PRO HD2 0
40 rectype 14 : H1 -2.89900 7.62300 9.45100 0.03910 2 PRO HD3 0
41 rectype 14 : N -6.46200 3.53500 9.18800 -0.51630 3 ASP N 0
42 rectype 14 : CT -6.73900 2.11600 9.33300 0.03810 3 ASP CA 0
43 rectype 14 : C -6.23200 1.32500 8.15000 0.53660 3 ASP C 0
44 rectype 14 : O -5.93100 0.15600 8.28800 -0.58190 3 ASP O 0
45 rectype 14 : CT -8.10700 1.99900 10.00900 -0.03030 3 ASP CB 0
46 rectype 14 : C -7.98600 2.42100 11.51700 0.79940 3 ASP CG 0
47 rectype 14 : O2 -7.93500 3.63800 11.82000 -0.80140 3 ASP OD1 0
48 rectype 14 : O2 -7.91100 1.67500 12.55000 -0.80140 3 ASP OD2 0
49 rectype 14 : H -7.28800 4.09500 9.20100 0.29360 3 ASP H 0
50 rectype 14 : H1 -6.14200 1.81400 10.20900 0.08800 3 ASP HA 0
51 rectype 14 : HC -8.84600 2.71600 9.73300 -0.01220 3 ASP HB2 0
52 rectype 14 : HC -8.58600 1.04700 9.95000 -0.01220 3 ASP HB3 0
53 rectype 14 : N -6.21500 2.05800 7.02200 -0.41570 4 PHE N 0
54 rectype 14 : CT -5.73900 1.37500 5.77900 -0.00240 4 PHE CA 0
55 rectype 14 : C -4.25200 0.95300 5.88400 0.59730 4 PHE C 0
56 rectype 14 : O -3.83600 0.03900 5.15600 -0.56790 4 PHE O 0
57 rectype 14 : CT -6.01200 2.05000 4.46000 -0.03430 4 PHE CB 0
58 rectype 14 : CA -5.31900 3.34400 4.28800 0.01180 4 PHE CG 0
59 rectype 14 : CA -4.02000 3.32000 3.79200 -0.12560 4 PHE CD1 0
60 rectype 14 : CA -5.91900 4.55500 4.56600 -0.12560 4 PHE CD2 0
61 rectype 14 : CA -3.35900 4.50600 3.60800 -0.17040 4 PHE CE1 0
62 rectype 14 : CA -5.27400 5.73800 4.34300 -0.17040 4 PHE CE2 0
63 rectype 14 : CA -3.94700 5.73800 3.87700 -0.10720 4 PHE CZ 0
64 rectype 14 : H -6.45700 2.99700 6.90400 0.27190 4 PHE H 0
65 rectype 14 : H1 -6.37100 0.53600 5.74900 0.09780 4 PHE HA 0
66 rectype 14 : HC -5.60000 1.35400 3.64600 0.02950 4 PHE HB2 0
67 rectype 14 : HC -7.04700 1.93100 4.19900 0.02950 4 PHE HB3 0
68 rectype 14 : HA -3.58200 2.39900 3.58000 0.13300 4 PHE HD1 0
69 rectype 14 : HA -6.92400 4.54400 4.96200 0.13300 4 PHE HD2 0
70 rectype 14 : HA -2.39100 4.50100 3.19900 0.14300 4 PHE HE1 0
71 rectype 14 : HA -5.63200 6.67900 4.54700 0.14300 4 PHE HE2 0
72 rectype 14 : HA -3.38000 6.63800 3.69600 0.12970 4 PHE HZ 0
73 rectype 14 : N -3.51600 1.63500 6.76000 -0.41570 5 CYS N 0
74 rectype 14 : CT -2.10100 1.21300 6.93500 0.02130 5 CYS CA 0
75 rectype 14 : C -1.92600 -0.16900 7.52300 0.59730 5 CYS C 0
76 rectype 14 : O -0.81900 -0.72700 7.49100 -0.56790 5 CYS O 0
77 rectype 14 : CT -1.50700 2.24100 7.88100 -0.12310 5 CYS CB 0
78 rectype 14 : SH -1.48800 3.95100 7.27300 -0.31190 5 CYS SG 0
79 rectype 14 : H -3.89100 2.39800 7.31000 0.27190 5 CYS H 0
80 rectype 14 : H1 -1.69200 1.31400 5.95000 0.11240 5 CYS HA 0
81 rectype 14 : H1 -2.28000 2.22300 8.65900 0.11120 5 CYS HB2 0
82 rectype 14 : H1 -0.56800 1.95000 8.34100 0.11120 5 CYS HB3 0
83 rectype 14 : N -2.93800 -0.71900 8.10600 -0.41570 6 LEU N 0
84 rectype 14 : CT -2.90500 -2.02400 8.72700 -0.05180 6 LEU CA 0
85 rectype 14 : C -3.32800 -3.04400 7.67900 0.59730 6 LEU C 0
86 rectype 14 : O -3.16800 -4.22100 8.08500 -0.56790 6 LEU O 0
87 rectype 14 : CT -3.88700 -2.10900 9.89900 -0.11020 6 LEU CB 0
88 rectype 14 : CT -3.75900 -1.07500 11.04900 0.35310 6 LEU CG 0
89 rectype 14 : CT -4.75100 -1.36100 12.15500 -0.41210 6 LEU CD1 0
90 rectype 14 : CT -2.36700 -1.12200 11.62500 -0.41210 6 LEU CD2 0
91 rectype 14 : H -3.82300 -0.26100 8.14700 0.27190 6 LEU H 0
92 rectype 14 : H1 -1.91300 -2.34000 9.01600 0.09220 6 LEU HA 0
93 rectype 14 : HC -4.90300 -1.97900 9.51300 0.04570 6 LEU HB2 0
94 rectype 14 : HC -3.86700 -3.12300 10.34200 0.04570 6 LEU HB3 0
95 rectype 14 : HC -3.83200 -0.10400 10.57600 -0.03610 6 LEU HG 0
96 rectype 14 : HC -5.75900 -1.30400 11.76100 0.10000 6 LEU HD11 0
97 rectype 14 : HC -4.48200 -2.36700 12.50800 0.10000 6 LEU HD12 0
98 rectype 14 : HC -4.59200 -0.61800 12.94000 0.10000 6 LEU HD13 0
99 rectype 14 : HC -1.91200 -2.03400 11.11000 0.10000 6 LEU HD21 0
100 rectype 14 : HC -1.45500 -0.55800 11.47200 0.10000 6 LEU HD22 0
101 rectype 14 : HC -2.44800 -1.31000 12.69300 0.10000 6 LEU HD23 0
102 rectype 14 : N -3.79700 -2.67100 6.49900 -0.51630 7 GLU N 0
103 rectype 14 : CT -4.16800 -3.74600 5.54800 0.03970 7 GLU CA 0
104 rectype 14 : C -2.96800 -4.34300 4.84800 0.53660 7 GLU C 0
105 rectype 14 : O -1.96700 -3.65200 4.66300 -0.58190 7 GLU O 0
106 rectype 14 : CT -5.25100 -3.30300 4.53900 0.05600 7 GLU CB 0
107 rectype 14 : CT -5.25200 -1.89300 3.99500 0.01360 7 GLU CG 0
108 rectype 14 : C -5.92600 -1.45100 2.69600 0.80540 7 GLU CD 0
109 rectype 14 : O2 -7.13300 -1.63900 2.58600 -0.81880 7 GLU OE1 0
110 rectype 14 : O2 -5.11600 -0.92200 1.94600 -0.81880 7 GLU OE2 0
111 rectype 14 : H -3.87400 -1.75800 6.20500 0.29360 7 GLU H 0
112 rectype 14 : H1 -4.51200 -4.52100 6.25500 0.11050 7 GLU HA 0
113 rectype 14 : HC -5.34900 -3.98800 3.70700 -0.01730 7 GLU HB2 0
114 rectype 14 : HC -6.21600 -3.44800 5.10600 -0.01730 7 GLU HB3 0
115 rectype 14 : HC -5.77100 -1.19700 4.67000 -0.04250 7 GLU HG2 0
116 rectype 14 : HC -4.26800 -1.44500 3.90100 -0.04250 7 GLU HG3 0
117 rectype 14 : N -3.05900 -5.61300 4.55800 -0.25480 8 PRO N 0
118 rectype 14 : CT -1.97800 -6.32600 3.84700 -0.02660 8 PRO CA 0
119 rectype 14 : C -1.90800 -5.77100 2.41900 0.58960 8 PRO C 0
120 rectype 14 : O -2.85200 -5.17100 1.90100 -0.57480 8 PRO O 0
121 rectype 14 : CT -2.26900 -7.82000 3.86500 -0.00700 8 PRO CB 0
122 rectype 14 : CT -3.77100 -7.81200 3.98700 0.01890 8 PRO CG 0
123 rectype 14 : CT -4.19200 -6.55000 4.74900 0.01920 8 PRO CD 0
124 rectype 14 : H1 -1.02400 -6.20500 4.32000 0.06410 8 PRO HA 0
125 rectype 14 : HC -1.90600 -8.30500 2.98500 0.02530 8 PRO HB2 0
126 rectype 14 : HC -1.87800 -8.28700 4.65500 0.02530 8 PRO HB3 0
127 rectype 14 : HC -4.18000 -7.57500 3.00500 0.02130 8 PRO HG2 0
128 rectype 14 : HC -4.04600 -8.60900 4.31500 0.02130 8 PRO HG3 0
129 rectype 14 : H1 -5.07900 -6.22800 4.24200 0.03910 8 PRO HD2 0
130 rectype 14 : H1 -4.39700 -6.57500 5.78900 0.03910 8 PRO HD3 0
131 rectype 14 : N -0.73400 -5.88700 1.79900 -0.25480 9 PRO N 0
132 rectype 14 : CT -0.52600 -5.40700 0.42500 -0.02660 9 PRO CA 0
133 rectype 14 : C -1.43100 -6.20800 -0.51500 0.58960 9 PRO C 0
134 rectype 14 : O -1.71000 -7.39200 -0.31200 -0.57480 9 PRO O 0
135 rectype 14 : CT 0.97000 -5.47800 0.22900 -0.00700 9 PRO CB 0
136 rectype 14 : CT 1.34400 -6.72900 1.01200 0.01890 9 PRO CG 0
137 rectype 14 : CT 0.49900 -6.59700 2.31400 0.01920 9 PRO CD 0
138 rectype 14 : H1 -1.18900 -4.65700 0.12200 0.06410 9 PRO HA 0
139 rectype 14 : HC 1.16500 -5.50500 -0.82900 0.02530 9 PRO HB2 0
140 rectype 14 : HC 1.66100 -4.76200 0.42700 0.02530 9 PRO HB3 0
141 rectype 14 : HC 0.89200 -7.52700 0.44500 0.02130 9 PRO HG2 0
142 rectype 14 : HC 2.22100 -6.81300 1.20800 0.02130 9 PRO HG3 0
143 rectype 14 : H1 0.14700 -7.55800 2.65800 0.03910 9 PRO HD2 0
144 rectype 14 : H1 1.00200 -6.05200 3.04100 0.03910 9 PRO HD3 0
145 rectype 14 : N -1.92900 -5.55000 -1.52700 -0.41570 10 TYR N 0
146 rectype 14 : CT -2.83600 -6.19000 -2.48400 -0.00140 10 TYR CA 0
147 rectype 14 : C -2.25500 -6.13000 -3.92600 0.59730 10 TYR C 0
148 rectype 14 : O -2.15400 -5.06300 -4.51200 -0.56790 10 TYR O 0
149 rectype 14 : CT -4.16600 -5.39300 -2.36700 -0.01520 10 TYR CB 0
150 rectype 14 : CA -5.23200 -5.92000 -3.29300 -0.00110 10 TYR CG 0
151 rectype 14 : CA -5.73200 -7.17900 -3.02800 -0.19060 10 TYR CD1 0
152 rectype 14 : CA -5.70400 -5.18300 -4.37400 -0.19060 10 TYR CD2 0
153 rectype 14 : CA -6.74600 -7.71400 -3.82600 -0.23410 10 TYR CE1 0
154 rectype 14 : CA -6.74100 -5.66600 -5.17000 -0.23410 10 TYR CE2 0
155 rectype 14 : C -7.23400 -6.93900 -4.90000 0.32260 10 TYR CZ 0
156 rectype 14 : OH -8.24100 -7.48400 -5.72500 -0.55790 10 TYR OH 0
157 rectype 14 : H -1.67500 -4.59200 -1.60200 0.27190 10 TYR H 0
158 rectype 14 : H1 -2.99100 -7.21300 -2.28800 0.08760 10 TYR HA 0
159 rectype 14 : HC -4.52400 -5.46600 -1.31300 0.02950 10 TYR HB2 0
160 rectype 14 : HC -3.94100 -4.33000 -2.49900 0.02950 10 TYR HB3 0
161 rectype 14 : HA -5.43700 -7.78600 -2.18700 0.16990 10 TYR HD1 0
162 rectype 14 : HA -5.31400 -4.19400 -4.59500 0.16990 10 TYR HD2 0
163 rectype 14 : HA -7.20600 -8.67800 -3.64600 0.16560 10 TYR HE1 0
164 rectype 14 : HA -7.09700 -5.16400 -6.05400 0.16560 10 TYR HE2 0
165 rectype 14 : HO -8.94200 -7.86000 -5.10700 0.39920 10 TYR HH 0
166 rectype 14 : N -1.86100 -7.24700 -4.43200 -0.41570 11 THR N 0
167 rectype 14 : CT -1.29400 -7.29500 -5.81000 -0.03890 11 THR CA 0
168 rectype 14 : C -2.38600 -7.07800 -6.83500 0.59730 11 THR C 0
169 rectype 14 : O -2.18000 -6.36800 -7.80100 -0.56790 11 THR O 0
170 rectype 14 : CT -0.65900 -8.65700 -6.05900 0.36540 11 THR CB 0
171 rectype 14 : OH 0.46500 -8.60900 -5.19300 -0.67610 11 THR OG1 0
172 rectype 14 : CT -0.21600 -8.88700 -7.50300 -0.24380 11 THR CG2 0
173 rectype 14 : H -1.94500 -8.14800 -3.99400 0.27190 11 THR H 0
174 rectype 14 : H1 -0.54700 -6.51500 -5.75500 0.10070 11 THR HA 0
175 rectype 14 : H1 -1.44100 -9.39100 -5.79000 0.00430 11 THR HB 0
176 rectype 14 : HO 1.22700 -8.05600 -5.61500 0.41020 11 THR HG1 0
177 rectype 14 : HC 0.46000 -8.11200 -7.84100 0.06420 11 THR HG21 0
178 rectype 14 : HC 0.37900 -9.79800 -7.76400 0.06420 11 THR HG22 0
179 rectype 14 : HC -1.09400 -8.93900 -8.14300 0.06420 11 THR HG23 0
180 rectype 14 : N -3.53000 -7.63800 -6.61600 -0.41570 12 GLY N 0
181 rectype 14 : CT -4.73600 -7.47300 -7.47900 -0.02520 12 GLY CA 0
182 rectype 14 : C -4.70100 -8.54500 -8.57200 0.59730 12 GLY C 0
183 rectype 14 : O -3.85100 -9.39500 -8.65800 -0.56790 12 GLY O 0
184 rectype 14 : H -3.82000 -8.24200 -5.87500 0.27190 12 GLY H 0
185 rectype 14 : H1 -5.59600 -7.47200 -6.83800 0.06980 12 GLY HA2 0
186 rectype 14 : H1 -4.73200 -6.45700 -7.91000 0.06980 12 GLY HA3 0
187 rectype 14 : N -5.76000 -8.51600 -9.39900 -0.25480 13 PRO N 0
188 rectype 14 : CT -5.85700 -9.51000 -10.48200 -0.02660 13 PRO CA 0
189 rectype 14 : C -5.13000 -9.35100 -11.83200 0.58960 13 PRO C 0
190 rectype 14 : O -5.21400 -10.19200 -12.71800 -0.57480 13 PRO O 0
191 rectype 14 : CT -7.36100 -9.54100 -10.70500 -0.00700 13 PRO CB 0
192 rectype 14 : CT -7.78500 -8.11500 -10.46800 0.01890 13 PRO CG 0
193 rectype 14 : CT -6.88800 -7.52700 -9.39900 0.01920 13 PRO CD 0
194 rectype 14 : H1 -5.33000 -10.39800 -10.22500 0.06410 13 PRO HA 0
195 rectype 14 : HC -7.41600 -9.67400 -11.80500 0.02530 13 PRO HB2 0
196 rectype 14 : HC -7.93900 -10.29800 -10.45300 0.02530 13 PRO HB3 0
197 rectype 14 : HC -7.47800 -7.63600 -11.42000 0.02130 13 PRO HG2 0
198 rectype 14 : HC -8.70200 -8.00900 -10.48300 0.02130 13 PRO HG3 0
199 rectype 14 : H1 -6.29000 -6.67500 -9.75600 0.03910 13 PRO HD2 0
200 rectype 14 : H1 -7.40800 -7.33300 -8.51200 0.03910 13 PRO HD3 0
201 rectype 14 : N -4.46000 -8.26700 -12.04100 -0.41570 14 CYS N 0
202 rectype 14 : CT -3.69000 -7.86000 -13.24500 0.02130 14 CYS CA 0
203 rectype 14 : C -2.28200 -8.48900 -13.14200 0.59730 14 CYS C 0
204 rectype 14 : O -1.84900 -8.85800 -12.05600 -0.56790 14 CYS O 0
205 rectype 14 : CT -3.80900 -6.38400 -13.50700 -0.12310 14 CYS CB 0
206 rectype 14 : SH -5.42100 -5.91600 -14.10900 -0.31190 14 CYS SG 0
207 rectype 14 : H -4.39400 -7.58000 -11.33700 0.27190 14 CYS H 0
208 rectype 14 : H1 -4.12100 -8.35300 -14.10200 0.11240 14 CYS HA 0
209 rectype 14 : H1 -3.63600 -5.86500 -12.56300 0.11120 14 CYS HB2 0
210 rectype 14 : H1 -3.07100 -5.98700 -14.20800 0.11120 14 CYS HB3 0
211 rectype 14 : N -1.69300 -8.66500 -14.33000 -0.34790 15 LYS N 0
212 rectype 14 : CT -0.44500 -9.44800 -14.44000 -0.24000 15 LYS CA 0
213 rectype 14 : C 0.80100 -8.68900 -14.71800 0.73410 15 LYS C 0
214 rectype 14 : O 1.78900 -9.26500 -15.18300 -0.58940 15 LYS O 0
215 rectype 14 : CT -0.75600 -10.50800 -15.47100 -0.00940 15 LYS CB 0
216 rectype 14 : CT -2.17200 -11.12700 -15.48600 0.01870 15 LYS CG 0
217 rectype 14 : CT -2.37800 -12.05200 -14.35100 -0.04790 15 LYS CD 0
218 rectype 14 : CT -3.81900 -12.47700 -14.05100 -0.01430 15 LYS CE 0
219 rectype 14 : N3 -3.59400 -13.59200 -13.01900 -0.38540 15 LYS NZ 0
220 rectype 14 : H -2.10600 -8.45100 -15.19400 0.27470 15 LYS H 0
221 rectype 14 : H1 -0.38700 -9.96200 -13.47400 0.14260 15 LYS HA 0
222 rectype 14 : HC -0.74500 -10.02800 -16.48700 0.03620 15 LYS HB2 0
223 rectype 14 : HC -0.00900 -11.28200 -15.72400 0.03620 15 LYS HB3 0
224 rectype 14 : HC -2.89600 -10.35900 -15.80100 0.01030 15 LYS HG2 0
225 rectype 14 : HC -2.15300 -11.68100 -16.45800 0.01030 15 LYS HG3 0
226 rectype 14 : HC -1.87300 -13.02200 -14.35500 0.06210 15 LYS HD2 0
227 rectype 14 : HC -2.06200 -11.57700 -13.37600 0.06210 15 LYS HD3 0
228 rectype 14 : HP -4.23800 -11.78900 -13.34200 0.11350 15 LYS HE2 0
229 rectype 14 : HP -4.32900 -13.01000 -14.83000 0.11350 15 LYS HE3 0
230 rectype 14 : H -3.10900 -13.25000 -12.15600 0.34000 15 LYS HZ1 0
231 rectype 14 : H -4.56900 -14.00400 -12.84000 0.34000 15 LYS HZ2 0
232 rectype 14 : H -3.06500 -14.42300 -13.38600 0.34000 15 LYS HZ3 0
233 rectype 14 : N 0.79500 -7.42700 -14.42600 -0.41570 16 ALA N 0
234 rectype 14 : CT 1.97000 -6.56400 -14.55000 0.03370 16 ALA CA 0
235 rectype 14 : C 2.86600 -6.93000 -13.32100 0.59730 16 ALA C 0
236 rectype 14 : O 2.35600 -7.60200 -12.38000 -0.56790 16 ALA O 0
237 rectype 14 : CT 1.72500 -5.05300 -14.51200 -0.18250 16 ALA CB 0
238 rectype 14 : H -0.03700 -7.09000 -14.00200 0.27190 16 ALA H 0
239 rectype 14 : H1 2.52900 -6.70700 -15.43300 0.08230 16 ALA HA 0
240 rectype 14 : HC 1.00200 -4.68200 -15.22900 0.06030 16 ALA HB1 0
241 rectype 14 : HC 1.18000 -4.71500 -13.62000 0.06030 16 ALA HB2 0
242 rectype 14 : HC 2.70100 -4.56900 -14.59000 0.06030 16 ALA HB3 0
243 rectype 14 : N 4.08400 -6.47600 -13.30600 -0.34790 17 ARG N 0
244 rectype 14 : CT 4.99500 -6.59600 -12.16500 -0.26370 17 ARG CA 0
245 rectype 14 : C 5.53900 -5.19800 -11.89900 0.73410 17 ARG C 0
246 rectype 14 : O 6.58100 -4.78600 -12.41400 -0.58940 17 ARG O 0
247 rectype 14 : CT 6.13200 -7.52800 -12.34400 -0.00070 17 ARG CB 0
248 rectype 14 : CT 5.51400 -8.91900 -12.48700 0.03900 17 ARG CG 0
249 rectype 14 : CT 6.70200 -9.77200 -12.71800 0.04860 17 ARG CD 0
250 rectype 14 : N2 7.09500 -10.20200 -11.39200 -0.52950 17 ARG NE 0
251 rectype 14 : CA 7.87700 -10.16400 -10.30800 0.80760 17 ARG CZ 0
252 rectype 14 : N2 8.94800 -9.34800 -10.18400 -0.86270 17 ARG NH1 0
253 rectype 14 : N2 7.57000 -11.00000 -9.26400 -0.86270 17 ARG NH2 0
254 rectype 14 : H 4.38100 -5.87600 -14.07500 0.27470 17 ARG H 0
255 rectype 14 : H1 4.45800 -6.84800 -11.25700 0.15600 17 ARG HA 0
256 rectype 14 : HC 6.77800 -7.37400 -13.21700 0.03270 17 ARG HB2 0
257 rectype 14 : HC 6.78000 -7.39700 -11.49000 0.03270 17 ARG HB3 0
258 rectype 14 : HC 4.83800 -9.24300 -11.73100 0.02850 17 ARG HG2 0
259 rectype 14 : HC 4.92300 -8.97800 -13.38000 0.02850 17 ARG HG3 0
260 rectype 14 : H1 6.33900 -10.61900 -13.27600 0.06870 17 ARG HD2 0
261 rectype 14 : H1 7.44800 -9.30200 -13.29300 0.06870 17 ARG HD3 0
262 rectype 14 : H 6.32700 -10.93500 -11.24300 0.34560 17 ARG HE 0
263 rectype 14 : H 9.21700 -8.68700 -10.92500 0.44780 17 ARG HH11 0
264 rectype 14 : H 9.52200 -9.35600 -9.32800 0.44780 17 ARG HH12 0
265 rectype 14 : H 6.79200 -11.66400 -9.32500 0.44780 17 ARG HH21 0
266 rectype 14 : H 8.17400 -11.01000 -8.44600 0.44780 17 ARG HH22 0
267 rectype 14 : N 4.85100 -4.37200 -11.12200 -0.41570 18 ILE N 0
268 rectype 14 : CT 5.11500 -2.97800 -10.74200 -0.05970 18 ILE CA 0
269 rectype 14 : C 5.52400 -2.99600 -9.25300 0.59730 18 ILE C 0
270 rectype 14 : O 4.72300 -3.41400 -8.42800 -0.56790 18 ILE O 0
271 rectype 14 : CT 3.92200 -2.05300 -10.97100 0.13030 18 ILE CB 0
272 rectype 14 : CT 3.38800 -2.14100 -12.42800 -0.04300 18 ILE CG1 0
273 rectype 14 : CT 4.19100 -0.60500 -10.62900 -0.32040 18 ILE CG2 0
274 rectype 14 : CT 1.95500 -1.66400 -12.57900 -0.06600 18 ILE CD1 0
275 rectype 14 : H 3.98800 -4.76900 -10.74100 0.27190 18 ILE H 0
276 rectype 14 : H1 5.92900 -2.64200 -11.38000 0.08690 18 ILE HA 0
277 rectype 14 : HC 3.00600 -2.36700 -10.48700 0.01870 18 ILE HB 0
278 rectype 14 : HC 4.17800 -1.91900 -13.13300 0.02360 18 ILE HG12 0
279 rectype 14 : HC 3.34100 -3.23700 -12.66900 0.02360 18 ILE HG13 0
280 rectype 14 : HC 4.78900 -0.55300 -9.70600 0.08820 18 ILE HG21 0
281 rectype 14 : HC 4.80800 -0.09600 -11.38600 0.08820 18 ILE HG22 0
282 rectype 14 : HC 3.25900 -0.07500 -10.48700 0.08820 18 ILE HG23 0
283 rectype 14 : HC 1.69400 -0.66800 -12.24700 0.01860 18 ILE HD11 0
284 rectype 14 : HC 1.65600 -2.02100 -13.58500 0.01860 18 ILE HD12 0
285 rectype 14 : HC 1.25700 -2.27700 -11.92000 0.01860 18 ILE HD13 0
286 rectype 14 : N 6.74200 -2.57300 -8.99600 -0.41570 19 ILE N 0
287 rectype 14 : CT 7.23500 -2.55900 -7.57600 -0.05970 19 ILE CA 0
288 rectype 14 : C 6.75500 -1.29800 -6.91800 0.59730 19 ILE C 0
289 rectype 14 : O 6.97600 -0.16400 -7.37700 -0.56790 19 ILE O 0
290 rectype 14 : CT 8.76400 -2.59900 -7.51900 0.13030 19 ILE CB 0
291 rectype 14 : CT 9.08900 -3.92600 -8.20600 -0.04300 19 ILE CG1 0
292 rectype 14 : CT 9.25600 -2.54600 -6.11100 -0.32040 19 ILE CG2 0
293 rectype 14 : CT 8.29600 -5.21100 -7.94800 -0.06600 19 ILE CD1 0
294 rectype 14 : H 7.37600 -2.16500 -9.59900 0.27190 19 ILE H 0
295 rectype 14 : H1 6.63300 -3.36500 -7.20500 0.08690 19 ILE HA 0
296 rectype 14 : HC 9.04300 -1.68800 -8.03800 0.01870 19 ILE HB 0
297 rectype 14 : HC 9.02600 -3.80000 -9.28700 0.02360 19 ILE HG12 0
298 rectype 14 : HC 10.13100 -4.22400 -8.01700 0.02360 19 ILE HG13 0
299 rectype 14 : HC 8.69700 -3.37900 -5.63400 0.08820 19 ILE HG21 0
300 rectype 14 : HC 10.30000 -2.81900 -5.95700 0.08820 19 ILE HG22 0
301 rectype 14 : HC 9.08500 -1.68600 -5.47700 0.08820 19 ILE HG23 0
302 rectype 14 : HC 7.22000 -5.29900 -8.09200 0.01860 19 ILE HD11 0
303 rectype 14 : HC 8.82700 -6.11200 -8.31000 0.01860 19 ILE HD12 0
304 rectype 14 : HC 8.39100 -5.36400 -6.83400 0.01860 19 ILE HD13 0
305 rectype 14 : N 5.99900 -1.55600 -5.81500 -0.34790 20 ARG N 0
306 rectype 14 : CT 5.39200 -0.44800 -5.04300 -0.26370 20 ARG CA 0
307 rectype 14 : C 5.77800 -0.67100 -3.53200 0.73410 20 ARG C 0
308 rectype 14 : O 6.22700 -1.72400 -3.17700 -0.58940 20 ARG O 0
309 rectype 14 : CT 3.85000 -0.49100 -5.14400 -0.00070 20 ARG CB 0
310 rectype 14 : CT 3.34000 -0.06200 -6.54900 0.03900 20 ARG CG 0
311 rectype 14 : CT 3.51800 1.37400 -6.78200 0.04860 20 ARG CD 0
312 rectype 14 : N2 3.04300 1.76600 -8.13600 -0.52950 20 ARG NE 0
313 rectype 14 : CA 1.81500 1.94800 -8.57700 0.80760 20 ARG CZ 0
314 rectype 14 : N2 0.76100 1.77500 -7.77700 -0.86270 20 ARG NH1 0
315 rectype 14 : N2 1.64100 2.30000 -9.86600 -0.86270 20 ARG NH2 0
316 rectype 14 : H 5.77600 -2.43000 -5.42600 0.27470 20 ARG H 0
317 rectype 14 : H1 5.93100 0.43700 -5.23600 0.15600 20 ARG HA 0
318 rectype 14 : HC 3.63700 -1.53700 -4.89100 0.03270 20 ARG HB2 0
319 rectype 14 : HC 3.35900 0.03100 -4.34300 0.03270 20 ARG HB3 0
320 rectype 14 : HC 3.86400 -0.68800 -7.27800 0.02850 20 ARG HG2 0
321 rectype 14 : HC 2.36800 -0.44900 -6.71400 0.02850 20 ARG HG3 0
322 rectype 14 : H1 2.95700 2.00800 -6.10500 0.06870 20 ARG HD2 0
323 rectype 14 : H1 4.39300 1.95800 -6.67800 0.06870 20 ARG HD3 0
324 rectype 14 : H 3.78700 1.97000 -8.77900 0.34560 20 ARG HE 0
325 rectype 14 : H -0.19500 1.81900 -8.07000 0.44780 20 ARG HH11 0
326 rectype 14 : H 0.88500 1.46000 -6.81200 0.44780 20 ARG HH12 0
327 rectype 14 : H 0.68000 2.41200 -10.20100 0.44780 20 ARG HH21 0
328 rectype 14 : H 2.45800 2.46600 -10.43400 0.44780 20 ARG HH22 0
329 rectype 14 : N 5.51800 0.36900 -2.76400 -0.41570 21 TYR N 0
330 rectype 14 : CT 5.72000 0.28400 -1.29500 -0.00140 21 TYR CA 0
331 rectype 14 : C 4.37800 0.09400 -0.62200 0.59730 21 TYR C 0
332 rectype 14 : O 3.36800 0.63700 -1.05700 -0.56790 21 TYR O 0
333 rectype 14 : CT 6.30500 1.60800 -0.78900 -0.01520 21 TYR CB 0
334 rectype 14 : CA 7.81400 1.61700 -0.97000 -0.00110 21 TYR CG 0
335 rectype 14 : CA 8.43000 2.24000 -2.07300 -0.19060 21 TYR CD1 0
336 rectype 14 : CA 8.59300 0.99700 -0.01200 -0.19060 21 TYR CD2 0
337 rectype 14 : CA 9.80100 2.24500 -2.16300 -0.23410 21 TYR CE1 0
338 rectype 14 : CA 9.98800 0.95000 -0.12400 -0.23410 21 TYR CE2 0
339 rectype 14 : C 10.59600 1.62100 -1.21500 0.32260 21 TYR CZ 0
340 rectype 14 : OH 11.98000 1.54200 -1.25400 -0.55790 21 TYR OH 0
341 rectype 14 : H 5.07900 1.16600 -3.14200 0.27190 21 TYR H 0
342 rectype 14 : H1 6.31500 -0.59300 -1.18500 0.08760 21 TYR HA 0
343 rectype 14 : HC 5.80900 2.52500 -1.06300 0.02950 21 TYR HB2 0
344 rectype 14 : HC 6.19600 1.53000 0.31300 0.02950 21 TYR HB3 0
345 rectype 14 : HA 7.80900 2.75300 -2.79900 0.16990 21 TYR HD1 0
346 rectype 14 : HA 8.13400 0.46000 0.80100 0.16990 21 TYR HD2 0
347 rectype 14 : HA 10.27300 2.73400 -3.00500 0.16560 21 TYR HE1 0
348 rectype 14 : HA 10.59500 0.46200 0.61500 0.16560 21 TYR HE2 0
349 rectype 14 : HO 12.40900 2.20300 -1.85100 0.39920 21 TYR HH 0
350 rectype 14 : N 4.47300 -0.62100 0.49400 -0.41570 22 PHE N 0
351 rectype 14 : CT 3.33200 -0.76600 1.37800 -0.00240 22 PHE CA 0
352 rectype 14 : C 3.89100 -0.57700 2.81900 0.59730 22 PHE C 0
353 rectype 14 : O 5.07600 -0.88900 3.05300 -0.56790 22 PHE O 0
354 rectype 14 : CT 2.58100 -2.07100 1.33100 -0.03430 22 PHE CB 0
355 rectype 14 : CA 3.24700 -3.24300 1.89000 0.01180 22 PHE CG 0
356 rectype 14 : CA 2.80500 -3.77900 3.09000 -0.12560 22 PHE CD1 0
357 rectype 14 : CA 4.37500 -3.81300 1.29600 -0.12560 22 PHE CD2 0
358 rectype 14 : CA 3.40700 -4.89100 3.61600 -0.17040 22 PHE CE1 0
359 rectype 14 : CA 4.99700 -4.94500 1.81500 -0.17040 22 PHE CE2 0
360 rectype 14 : CA 4.49900 -5.46400 3.00000 -0.10720 22 PHE CZ 0
361 rectype 14 : H 5.29400 -0.97000 0.92200 0.27190 22 PHE H 0
362 rectype 14 : H1 2.51500 -0.06700 1.30300 0.09780 22 PHE HA 0
363 rectype 14 : HC 1.67200 -1.78100 1.86400 0.02950 22 PHE HB2 0
364 rectype 14 : HC 2.49100 -2.27300 0.21500 0.02950 22 PHE HB3 0
365 rectype 14 : HA 1.98500 -3.32500 3.54400 0.13300 22 PHE HD1 0
366 rectype 14 : HA 4.70900 -3.41300 0.36100 0.13300 22 PHE HD2 0
367 rectype 14 : HA 3.05300 -5.26600 4.54300 0.14300 22 PHE HE1 0
368 rectype 14 : HA 5.80000 -5.37900 1.32000 0.14300 22 PHE HE2 0
369 rectype 14 : HA 4.96100 -6.31000 3.43400 0.12970 22 PHE HZ 0
370 rectype 14 : N 3.01300 -0.15500 3.74100 -0.41570 23 TYR N 0
371 rectype 14 : CT 3.39900 -0.10400 5.17500 -0.00140 23 TYR CA 0
372 rectype 14 : C 3.14600 -1.44400 5.76600 0.59730 23 TYR C 0
373 rectype 14 : O 2.01700 -1.97700 5.75700 -0.56790 23 TYR O 0
374 rectype 14 : CT 2.50900 0.89100 5.91200 -0.01520 23 TYR CB 0
375 rectype 14 : CA 2.95900 1.08600 7.37300 -0.00110 23 TYR CG 0
376 rectype 14 : CA 2.14800 0.66200 8.41200 -0.19060 23 TYR CD1 0
377 rectype 14 : CA 4.17800 1.73600 7.66800 -0.19060 23 TYR CD2 0
378 rectype 14 : CA 2.55400 0.83300 9.73500 -0.23410 23 TYR CE1 0
379 rectype 14 : CA 4.65800 1.88800 8.98000 -0.23410 23 TYR CE2 0
380 rectype 14 : C 3.80100 1.41000 9.96100 0.32260 23 TYR CZ 0
381 rectype 14 : OH 4.20500 1.60600 11.26500 -0.55790 23 TYR OH 0
382 rectype 14 : H 2.08100 0.00500 3.45600 0.27190 23 TYR H 0
383 rectype 14 : H1 4.41900 0.25200 5.31100 0.08760 23 TYR HA 0
384 rectype 14 : HC 2.85100 1.82700 5.47300 0.02950 23 TYR HB2 0
385 rectype 14 : HC 1.43400 0.82900 5.77300 0.02950 23 TYR HB3 0
386 rectype 14 : HA 1.20100 0.18600 8.26300 0.16990 23 TYR HD1 0
387 rectype 14 : HA 4.79500 1.99800 6.80000 0.16990 23 TYR HD2 0
388 rectype 14 : HA 1.98100 0.49800 10.58300 0.16560 23 TYR HE1 0
389 rectype 14 : HA 5.59200 2.32800 9.23200 0.16560 23 TYR HE2 0
390 rectype 14 : HO 4.55900 2.53400 11.15700 0.39920 23 TYR HH 0
391 rectype 14 : N 4.19700 -2.07000 6.30400 -0.41570 24 ASN N 0
392 rectype 14 : CT 4.10200 -3.34400 6.98400 0.01430 24 ASN CA 0
393 rectype 14 : C 3.99400 -2.99100 8.48800 0.59730 24 ASN C 0
394 rectype 14 : O 4.93700 -2.66500 9.19600 -0.56790 24 ASN O 0
395 rectype 14 : CT 5.39200 -4.11300 6.75500 -0.20410 24 ASN CB 0
396 rectype 14 : C 5.34900 -5.43800 7.43300 0.71300 24 ASN CG 0
397 rectype 14 : O 4.59900 -5.65900 8.39800 -0.59310 24 ASN OD1 0
398 rectype 14 : N 6.18300 -6.32100 7.02000 -0.91910 24 ASN ND2 0
399 rectype 14 : H 5.12500 -1.63200 6.32800 0.27190 24 ASN H 0
400 rectype 14 : H1 3.24500 -3.94000 6.60900 0.10480 24 ASN HA 0
401 rectype 14 : HC 5.33600 -4.33400 5.66100 0.07970 24 ASN HB2 0
402 rectype 14 : HC 6.29500 -3.53400 6.83700 0.07970 24 ASN HB3 0
403 rectype 14 : H 6.20700 -7.29900 7.41100 0.41960 24 ASN HD21 0
404 rectype 14 : H 6.81700 -6.14700 6.24600 0.41960 24 ASN HD22 0
405 rectype 14 : N 2.78500 -2.99400 9.01200 -0.41570 25 ALA N 0
406 rectype 14 : CT 2.50400 -2.56600 10.43400 0.03370 25 ALA CA 0
407 rectype 14 : C 3.13100 -3.48700 11.50500 0.59730 25 ALA C 0
408 rectype 14 : O 3.27000 -2.98600 12.62700 -0.56790 25 ALA O 0
409 rectype 14 : CT 1.02500 -2.24800 10.52000 -0.18250 25 ALA CB 0
410 rectype 14 : H 1.95600 -3.13100 8.46900 0.27190 25 ALA H 0
411 rectype 14 : H1 3.03700 -1.62400 10.39000 0.08230 25 ALA HA 0
412 rectype 14 : HC 0.54300 -1.81900 9.65800 0.06030 25 ALA HB1 0
413 rectype 14 : HC 0.61900 -3.28100 10.53000 0.06030 25 ALA HB2 0
414 rectype 14 : HC 0.71100 -1.88300 11.47000 0.06030 25 ALA HB3 0
415 rectype 14 : N 3.40500 -4.71700 11.18200 -0.34790 26 LYS N 0
416 rectype 14 : CT 4.04200 -5.66500 12.01800 -0.24000 26 LYS CA 0
417 rectype 14 : C 5.49200 -5.30500 12.17600 0.73410 26 LYS C 0
418 rectype 14 : O 6.10800 -5.31500 13.27600 -0.58940 26 LYS O 0
419 rectype 14 : CT 3.83100 -7.06500 11.51400 -0.00940 26 LYS CB 0
420 rectype 14 : CT 4.62600 -7.91300 12.45900 0.01870 26 LYS CG 0
421 rectype 14 : CT 4.17200 -9.33800 12.37600 -0.04790 26 LYS CD 0
422 rectype 14 : CT 5.28600 -9.96000 13.23900 -0.01430 26 LYS CE 0
423 rectype 14 : N3 5.28500 -11.38800 12.76200 -0.38540 26 LYS NZ 0
424 rectype 14 : H 3.27800 -5.02600 10.27100 0.27470 26 LYS H 0
425 rectype 14 : H1 3.58100 -5.59400 12.99900 0.14260 26 LYS HA 0
426 rectype 14 : HC 2.75300 -7.30100 11.45000 0.03620 26 LYS HB2 0
427 rectype 14 : HC 4.17200 -7.20400 10.48700 0.03620 26 LYS HB3 0
428 rectype 14 : HC 5.72100 -7.91200 12.40800 0.01030 26 LYS HG2 0
429 rectype 14 : HC 4.45400 -7.66900 13.53500 0.01030 26 LYS HG3 0
430 rectype 14 : HC 3.23100 -9.57400 12.83400 0.06210 26 LYS HD2 0
431 rectype 14 : HC 4.19000 -9.74600 11.38300 0.06210 26 LYS HD3 0
432 rectype 14 : HP 6.22200 -9.48200 13.03900 0.11350 26 LYS HE2 0
433 rectype 14 : HP 4.93900 -9.95100 14.24400 0.11350 26 LYS HE3 0
434 rectype 14 : H 5.45600 -11.42500 11.72300 0.34000 26 LYS HZ1 0
435 rectype 14 : H 6.14000 -11.82300 13.18600 0.34000 26 LYS HZ2 0
436 rectype 14 : H 4.36100 -11.84300 12.97000 0.34000 26 LYS HZ3 0
437 rectype 14 : N 6.17100 -4.81900 11.15200 -0.41570 27 ALA N 0
438 rectype 14 : CT 7.60500 -4.40700 11.20100 0.03370 27 ALA CA 0
439 rectype 14 : C 7.78600 -2.91600 11.47700 0.59730 27 ALA C 0
440 rectype 14 : O 8.85400 -2.45600 11.88700 -0.56790 27 ALA O 0
441 rectype 14 : CT 8.18600 -4.68100 9.81800 -0.18250 27 ALA CB 0
442 rectype 14 : H 5.66800 -4.80400 10.26100 0.27190 27 ALA H 0
443 rectype 14 : H1 7.94000 -5.10000 11.96500 0.08230 27 ALA HA 0
444 rectype 14 : HC 7.58500 -4.17000 9.08900 0.06030 27 ALA HB1 0
445 rectype 14 : HC 9.20800 -4.33900 9.78800 0.06030 27 ALA HB2 0
446 rectype 14 : HC 8.08600 -5.73000 9.54700 0.06030 27 ALA HB3 0
447 rectype 14 : N 6.76400 -2.08700 11.29200 -0.41570 28 GLY N 0
448 rectype 14 : CT 6.75600 -0.65300 11.41800 -0.02520 28 GLY CA 0
449 rectype 14 : C 7.62500 0.07000 10.37300 0.59730 28 GLY C 0
450 rectype 14 : O 8.12700 1.16700 10.62300 -0.56790 28 GLY O 0
451 rectype 14 : H 5.92700 -2.53700 10.95900 0.27190 28 GLY H 0
452 rectype 14 : H1 5.79300 -0.16400 11.43700 0.06980 28 GLY HA2 0
453 rectype 14 : H1 7.23000 -0.36000 12.38400 0.06980 28 GLY HA3 0
454 rectype 14 : N 7.71000 -0.49100 9.19700 -0.41570 29 LEU N 0
455 rectype 14 : CT 8.48900 0.04800 8.09000 -0.05180 29 LEU CA 0
456 rectype 14 : C 7.68000 -0.18800 6.79800 0.59730 29 LEU C 0
457 rectype 14 : O 6.89300 -1.10900 6.73600 -0.56790 29 LEU O 0
458 rectype 14 : CT 9.72300 -0.95000 7.90100 -0.11020 29 LEU CB 0
459 rectype 14 : CT 10.75400 -1.07800 8.96500 0.35310 29 LEU CG 0
460 rectype 14 : CT 11.86200 -2.06400 8.76600 -0.41210 29 LEU CD1 0
461 rectype 14 : CT 11.52300 0.21500 9.20800 -0.41210 29 LEU CD2 0
462 rectype 14 : H 7.27500 -1.39000 8.94800 0.27190 29 LEU H 0
463 rectype 14 : H1 8.92200 0.99900 8.01500 0.09220 29 LEU HA 0
464 rectype 14 : HC 9.38700 -1.93300 7.57900 0.04570 29 LEU HB2 0
465 rectype 14 : HC 10.21500 -0.64200 6.94200 0.04570 29 LEU HB3 0
466 rectype 14 : HC 10.25000 -1.26500 9.91900 -0.03610 29 LEU HG 0
467 rectype 14 : HC 11.62800 -3.08800 8.57000 0.10000 29 LEU HD11 0
468 rectype 14 : HC 12.31000 -1.74000 7.81700 0.10000 29 LEU HD12 0
469 rectype 14 : HC 12.52600 -1.94600 9.59800 0.10000 29 LEU HD13 0
470 rectype 14 : HC 10.79200 1.01100 9.33400 0.10000 29 LEU HD21 0
471 rectype 14 : HC 12.17100 0.11700 10.07000 0.10000 29 LEU HD22 0
472 rectype 14 : HC 12.06700 0.46600 8.26900 0.10000 29 LEU HD23 0
473 rectype 14 : N 8.02100 0.64000 5.85400 -0.41570 30 CYS N 0
474 rectype 14 : CT 7.50300 0.51500 4.44300 0.02130 30 CYS CA 0
475 rectype 14 : C 8.42600 -0.44400 3.68500 0.59730 30 CYS C 0
476 rectype 14 : O 9.69000 -0.26500 3.85100 -0.56790 30 CYS O 0
477 rectype 14 : CT 7.52700 1.89100 3.80900 -0.12310 30 CYS CB 0
478 rectype 14 : SH 6.22700 2.87400 4.53000 -0.31190 30 CYS SG 0
479 rectype 14 : H 8.67800 1.37800 5.88300 0.27190 30 CYS H 0
480 rectype 14 : H1 6.48200 0.28300 4.61300 0.11240 30 CYS HA 0
481 rectype 14 : H1 8.54400 2.23200 3.96800 0.11120 30 CYS HB2 0
482 rectype 14 : H1 7.25600 1.85700 2.76300 0.11120 30 CYS HB3 0
483 rectype 14 : N 7.85600 -1.38700 2.96500 -0.41570 31 GLN N 0
484 rectype 14 : CT 8.58400 -2.41900 2.26000 -0.00310 31 GLN CA 0
485 rectype 14 : C 7.98100 -2.50200 0.85000 0.59730 31 GLN C 0
486 rectype 14 : O 6.92200 -1.96600 0.57400 -0.56790 31 GLN O 0
487 rectype 14 : CT 8.48600 -3.75900 2.96900 -0.00360 31 GLN CB 0
488 rectype 14 : CT 9.14000 -3.72800 4.33400 -0.06450 31 GLN CG 0
489 rectype 14 : C 8.92000 -5.00800 5.10200 0.69510 31 GLN CD 0
490 rectype 14 : O 8.00000 -5.78900 4.91700 -0.60860 31 GLN OE1 0
491 rectype 14 : N 9.90000 -5.24700 6.00500 -0.94070 31 GLN NE2 0
492 rectype 14 : H 6.83000 -1.42400 2.95100 0.27190 31 GLN H 0
493 rectype 14 : H1 9.63100 -2.18700 2.16600 0.08500 31 GLN HA 0
494 rectype 14 : HC 7.42100 -4.02700 3.07800 0.01710 31 GLN HB2 0
495 rectype 14 : HC 8.83100 -4.58900 2.30900 0.01710 31 GLN HB3 0
496 rectype 14 : HC 10.13800 -3.32500 4.48300 0.03520 31 GLN HG2 0
497 rectype 14 : HC 8.60600 -2.99000 4.97900 0.03520 31 GLN HG3 0
498 rectype 14 : H 9.84800 -6.14300 6.53700 0.42510 31 GLN HE21 0
499 rectype 14 : H 10.65400 -4.53300 6.08700 0.42510 31 GLN HE22 0
500 rectype 14 : N 8.73000 -3.16400 -0.04300 -0.41570 32 THR N 0
501 rectype 14 : CT 8.26100 -3.29400 -1.45200 -0.03890 32 THR CA 0
502 rectype 14 : C 7.41800 -4.53600 -1.56100 0.59730 32 THR C 0
503 rectype 14 : O 7.40700 -5.56100 -0.89200 -0.56790 32 THR O 0
504 rectype 14 : CT 9.44000 -3.27500 -2.47200 0.36540 32 THR CB 0
505 rectype 14 : OH 10.31400 -4.30100 -2.11800 -0.67610 32 THR OG1 0
506 rectype 14 : CT 10.24300 -2.01400 -2.33400 -0.24380 32 THR CG2 0
507 rectype 14 : H 9.60700 -3.60200 0.20700 0.27190 32 THR H 0
508 rectype 14 : H1 7.76500 -2.38400 -1.80700 0.10070 32 THR HA 0
509 rectype 14 : H1 9.01800 -3.32100 -3.49700 0.00430 32 THR HB 0
510 rectype 14 : HO 9.70700 -5.08900 -2.14600 0.41020 32 THR HG1 0
511 rectype 14 : HC 10.69000 -1.74800 -1.36700 0.06420 32 THR HG21 0
512 rectype 14 : HC 10.94200 -2.02600 -3.18700 0.06420 32 THR HG22 0
513 rectype 14 : HC 9.64100 -1.13900 -2.65800 0.06420 32 THR HG23 0
514 rectype 14 : N 6.56200 -4.51000 -2.57700 -0.41570 33 PHE N 0
515 rectype 14 : CT 5.71000 -5.60300 -2.97500 -0.00240 33 PHE CA 0
516 rectype 14 : C 5.49500 -5.41400 -4.50900 0.59730 33 PHE C 0
517 rectype 14 : O 5.68700 -4.37000 -5.06400 -0.56790 33 PHE O 0
518 rectype 14 : CT 4.40800 -5.65700 -2.24800 -0.03430 33 PHE CB 0
519 rectype 14 : CA 3.27800 -4.77900 -2.67000 0.01180 33 PHE CG 0
520 rectype 14 : CA 2.16600 -5.25000 -3.36300 -0.12560 33 PHE CD1 0
521 rectype 14 : CA 3.32300 -3.44500 -2.29100 -0.12560 33 PHE CD2 0
522 rectype 14 : CA 1.13400 -4.43100 -3.71000 -0.17040 33 PHE CE1 0
523 rectype 14 : CA 2.29500 -2.56000 -2.62400 -0.17040 33 PHE CE2 0
524 rectype 14 : CA 1.25000 -3.11600 -3.35100 -0.10720 33 PHE CZ 0
525 rectype 14 : H 6.53400 -3.73200 -3.22700 0.27190 33 PHE H 0
526 rectype 14 : H1 6.14900 -6.55500 -2.72900 0.09780 33 PHE HA 0
527 rectype 14 : HC 4.01700 -6.68000 -2.19500 0.02950 33 PHE HB2 0
528 rectype 14 : HC 4.63100 -5.35100 -1.21000 0.02950 33 PHE HB3 0
529 rectype 14 : HA 2.17300 -6.24700 -3.65600 0.13300 33 PHE HD1 0
530 rectype 14 : HA 4.14800 -3.10400 -1.69000 0.13300 33 PHE HD2 0
531 rectype 14 : HA 0.29700 -4.72000 -4.30100 0.14300 33 PHE HE1 0
532 rectype 14 : HA 2.27300 -1.59000 -2.33600 0.14300 33 PHE HE2 0
533 rectype 14 : HA 0.42300 -2.44800 -3.61500 0.12970 33 PHE HZ 0
534 rectype 14 : N 4.99500 -6.45900 -5.09800 -0.41570 34 VAL N 0
535 rectype 14 : CT 4.65600 -6.49600 -6.56200 -0.08750 34 VAL CA 0
536 rectype 14 : C 3.14000 -6.23800 -6.73200 0.59730 34 VAL C 0
537 rectype 14 : O 2.24100 -6.97300 -6.26900 -0.56790 34 VAL O 0
538 rectype 14 : CT 5.06800 -7.87800 -7.14500 0.29850 34 VAL CB 0
539 rectype 14 : CT 4.75600 -7.79800 -8.63400 -0.31920 34 VAL CG1 0
540 rectype 14 : CT 6.55600 -8.05000 -6.94300 -0.31920 34 VAL CG2 0
541 rectype 14 : H 4.87500 -7.33800 -4.59000 0.27190 34 VAL H 0
542 rectype 14 : H1 5.26300 -5.73500 -7.01200 0.09690 34 VAL HA 0
543 rectype 14 : HC 4.53400 -8.60700 -6.51300 -0.02970 34 VAL HB 0
544 rectype 14 : HC 3.77700 -7.55300 -8.96800 0.07910 34 VAL HG11 0
545 rectype 14 : HC 5.39000 -6.94700 -8.93700 0.07910 34 VAL HG12 0
546 rectype 14 : HC 5.21000 -8.53600 -9.23700 0.07910 34 VAL HG13 0
547 rectype 14 : HC 6.85300 -7.90900 -5.89500 0.07910 34 VAL HG21 0
548 rectype 14 : HC 6.81200 -9.10700 -7.06200 0.07910 34 VAL HG22 0
549 rectype 14 : HC 7.26500 -7.44900 -7.48700 0.07910 34 VAL HG23 0
550 rectype 14 : N 2.85600 -5.11700 -7.36400 -0.41570 35 TYR N 0
551 rectype 14 : CT 1.49700 -4.69300 -7.70200 -0.00140 35 TYR CA 0
552 rectype 14 : C 1.24700 -5.17400 -9.16200 0.59730 35 TYR C 0
553 rectype 14 : O 2.08100 -4.94200 -10.04400 -0.56790 35 TYR O 0
554 rectype 14 : CT 1.42000 -3.14700 -7.48700 -0.01520 35 TYR CB 0
555 rectype 14 : CA 0.16000 -2.49700 -8.00400 -0.00110 35 TYR CG 0
556 rectype 14 : CA -1.08600 -3.02700 -7.69700 -0.19060 35 TYR CD1 0
557 rectype 14 : CA 0.25300 -1.45400 -8.90000 -0.19060 35 TYR CD2 0
558 rectype 14 : CA -2.22800 -2.47000 -8.25300 -0.23410 35 TYR CE1 0
559 rectype 14 : CA -0.92000 -0.85600 -9.41800 -0.23410 35 TYR CE2 0
560 rectype 14 : C -2.12200 -1.39700 -9.09500 0.32260 35 TYR CZ 0
561 rectype 14 : OH -3.23700 -0.83100 -9.63500 -0.55790 35 TYR OH 0
562 rectype 14 : H 3.56200 -4.51900 -7.75000 0.27190 35 TYR H 0
563 rectype 14 : H1 0.80300 -5.04800 -6.95200 0.08760 35 TYR HA 0
564 rectype 14 : HC 1.37900 -3.17600 -6.41700 0.02950 35 TYR HB2 0
565 rectype 14 : HC 2.36000 -2.76600 -7.91800 0.02950 35 TYR HB3 0
566 rectype 14 : HA -1.19200 -3.86100 -6.99300 0.16990 35 TYR HD1 0
567 rectype 14 : HA 1.21500 -1.00800 -9.16200 0.16990 35 TYR HD2 0
568 rectype 14 : HA -3.22800 -2.85100 -7.96200 0.16560 35 TYR HE1 0
569 rectype 14 : HA -0.79100 -0.01300 -10.12300 0.16560 35 TYR HE2 0
570 rectype 14 : HO -3.57200 0.03700 -9.39100 0.39920 35 TYR HH 0
571 rectype 14 : N 0.06600 -5.72800 -9.39500 -0.41570 36 GLY N 0
572 rectype 14 : CT -0.29600 -6.26600 -10.71200 -0.02520 36 GLY CA 0
573 rectype 14 : C -0.75800 -5.26400 -11.72700 0.59730 36 GLY C 0
574 rectype 14 : O -0.94100 -5.67100 -12.87400 -0.56790 36 GLY O 0
575 rectype 14 : H -0.63800 -5.94200 -8.70000 0.27190 36 GLY H 0
576 rectype 14 : H1 0.65500 -6.66600 -11.08000 0.06980 36 GLY HA2 0
577 rectype 14 : H1 -0.85700 -7.19500 -10.64400 0.06980 36 GLY HA3 0
578 rectype 14 : N -0.96900 -4.05400 -11.36000 -0.41570 37 GLY N 0
579 rectype 14 : CT -1.34400 -3.04500 -12.29400 -0.02520 37 GLY CA 0
580 rectype 14 : C -2.74600 -2.53700 -12.37600 0.59730 37 GLY C 0
581 rectype 14 : O -3.01300 -1.57800 -13.15500 -0.56790 37 GLY O 0
582 rectype 14 : H -0.76700 -3.73700 -10.38700 0.27190 37 GLY H 0
583 rectype 14 : H1 -0.69100 -2.19500 -12.08800 0.06980 37 GLY HA2 0
584 rectype 14 : H1 -1.10100 -3.29100 -13.34600 0.06980 37 GLY HA3 0
585 rectype 14 : N -3.64800 -3.14500 -11.67100 -0.41570 38 CYS N 0
586 rectype 14 : CT -5.00700 -2.58200 -11.66100 0.02130 38 CYS CA 0
587 rectype 14 : C -5.60100 -2.83900 -10.27700 0.59730 38 CYS C 0
588 rectype 14 : O -5.25400 -3.81000 -9.55300 -0.56790 38 CYS O 0
589 rectype 14 : CT -5.94500 -3.26700 -12.68600 -0.12310 38 CYS CB 0
590 rectype 14 : SH -6.24500 -5.01400 -12.48800 -0.31190 38 CYS SG 0
591 rectype 14 : H -3.47100 -3.93900 -11.07100 0.27190 38 CYS H 0
592 rectype 14 : H1 -4.84600 -1.57300 -11.97400 0.11240 38 CYS HA 0
593 rectype 14 : H1 -6.90600 -2.78700 -12.60200 0.11120 38 CYS HB2 0
594 rectype 14 : H1 -5.53300 -3.17700 -13.69600 0.11120 38 CYS HB3 0
595 rectype 14 : N -6.58800 -2.03700 -9.95700 -0.34790 39 ARG N 0
596 rectype 14 : CT -7.38000 -2.14400 -8.74800 -0.26370 39 ARG CA 0
597 rectype 14 : C -6.59600 -1.99500 -7.42700 0.73410 39 ARG C 0
598 rectype 14 : O -6.91800 -2.72300 -6.49900 -0.58940 39 ARG O 0
599 rectype 14 : CT -8.10700 -3.48000 -8.73700 -0.00070 39 ARG CB 0
600 rectype 14 : CT -9.01600 -3.49300 -9.99200 0.03900 39 ARG CG 0
601 rectype 14 : CT -9.81600 -4.78100 -9.96000 0.04860 39 ARG CD 0
602 rectype 14 : N2 -10.45500 -4.91000 -11.26300 -0.52950 39 ARG NE 0
603 rectype 14 : CA -11.36500 -5.81200 -11.64300 0.80760 39 ARG CZ 0
604 rectype 14 : N2 -11.80300 -6.76600 -10.83300 -0.86270 39 ARG NH1 0
605 rectype 14 : N2 -11.83400 -5.75700 -12.89200 -0.86270 39 ARG NH2 0
606 rectype 14 : H -6.76500 -1.27300 -10.53200 0.27470 39 ARG H 0
607 rectype 14 : H1 -8.10500 -1.32500 -8.64600 0.15600 39 ARG HA 0
608 rectype 14 : HC -7.51100 -4.37200 -8.82300 0.03270 39 ARG HB2 0
609 rectype 14 : HC -8.78100 -3.61700 -7.90300 0.03270 39 ARG HB3 0
610 rectype 14 : HC -9.64900 -2.65000 -10.12100 0.02850 39 ARG HG2 0
611 rectype 14 : HC -8.46100 -3.57200 -10.87500 0.02850 39 ARG HG3 0
612 rectype 14 : H1 -9.11200 -5.58700 -9.83400 0.06870 39 ARG HD2 0
613 rectype 14 : H1 -10.40100 -4.73900 -9.10000 0.06870 39 ARG HD3 0
614 rectype 14 : H -10.18100 -4.23000 -11.97700 0.34560 39 ARG HE 0
615 rectype 14 : H -11.41500 -6.77200 -9.87400 0.44780 39 ARG HH11 0
616 rectype 14 : H -12.49400 -7.42400 -11.20600 0.44780 39 ARG HH12 0
617 rectype 14 : H -11.57800 -5.11300 -13.61000 0.44780 39 ARG HH21 0
618 rectype 14 : H -12.52600 -6.46000 -13.16900 0.44780 39 ARG HH22 0
619 rectype 14 : N -5.71000 -1.07000 -7.46600 -0.41570 40 ALA N 0
620 rectype 14 : CT -4.90300 -0.75400 -6.29800 0.03370 40 ALA CA 0
621 rectype 14 : C -5.80900 -0.41700 -5.11900 0.59730 40 ALA C 0
622 rectype 14 : O -6.92300 0.13900 -5.22800 -0.56790 40 ALA O 0
623 rectype 14 : CT -4.00300 0.45700 -6.50800 -0.18250 40 ALA CB 0
624 rectype 14 : H -5.45000 -0.46300 -8.18400 0.27190 40 ALA H 0
625 rectype 14 : H1 -4.28500 -1.61200 -6.11500 0.08230 40 ALA HA 0
626 rectype 14 : HC -4.43200 1.35600 -6.91200 0.06030 40 ALA HB1 0
627 rectype 14 : HC -3.54300 0.67900 -5.51700 0.06030 40 ALA HB2 0
628 rectype 14 : HC -3.22000 0.07300 -7.16500 0.06030 40 ALA HB3 0
629 rectype 14 : N -5.31800 -0.71800 -3.94500 -0.34790 41 LYS N 0
630 rectype 14 : CT -5.93300 -0.39700 -2.61800 -0.24000 41 LYS CA 0
631 rectype 14 : C -5.10900 0.75800 -2.05500 0.73410 41 LYS C 0
632 rectype 14 : O -4.13000 1.29400 -2.66100 -0.58940 41 LYS O 0
633 rectype 14 : CT -6.14500 -1.58300 -1.73100 -0.00940 41 LYS CB 0
634 rectype 14 : CT -7.18500 -2.57400 -2.17800 0.01870 41 LYS CG 0
635 rectype 14 : CT -7.31700 -3.75500 -1.26100 -0.04790 41 LYS CD 0
636 rectype 14 : CT -8.18900 -4.78200 -1.98300 -0.01430 41 LYS CE 0
637 rectype 14 : N3 -9.58800 -4.30700 -2.08800 -0.38540 41 LYS NZ 0
638 rectype 14 : H -4.37900 -1.08800 -3.90600 0.27470 41 LYS H 0
639 rectype 14 : H1 -6.85900 -0.00300 -3.02700 0.14260 41 LYS HA 0
640 rectype 14 : HC -5.10500 -1.87700 -1.62400 0.03620 41 LYS HB2 0
641 rectype 14 : HC -6.34500 -1.30900 -0.67200 0.03620 41 LYS HB3 0
642 rectype 14 : HC -8.19700 -2.11100 -2.33500 0.01030 41 LYS HG2 0
643 rectype 14 : HC -6.88500 -2.92300 -3.19300 0.01030 41 LYS HG3 0
644 rectype 14 : HC -6.40100 -4.37400 -1.16100 0.06210 41 LYS HD2 0
645 rectype 14 : HC -7.69200 -3.69600 -0.24200 0.06210 41 LYS HD3 0
646 rectype 14 : HP -7.88000 -4.76500 -3.03900 0.11350 41 LYS HE2 0
647 rectype 14 : HP -8.13600 -5.78800 -1.61900 0.11350 41 LYS HE3 0
648 rectype 14 : H -9.70400 -3.28300 -2.03200 0.34000 41 LYS HZ1 0
649 rectype 14 : H -9.92300 -4.63800 -3.04000 0.34000 41 LYS HZ2 0
650 rectype 14 : H -10.24900 -4.86300 -1.52500 0.34000 41 LYS HZ3 0
651 rectype 14 : N -5.45000 1.26100 -0.86000 -0.34790 42 ARG N 0
652 rectype 14 : CT -4.83900 2.46800 -0.31500 -0.26370 42 ARG CA 0
653 rectype 14 : C -3.40800 2.23900 0.21000 0.73410 42 ARG C 0
654 rectype 14 : O -2.66400 3.19500 0.07300 -0.58940 42 ARG O 0
655 rectype 14 : CT -5.71600 3.11600 0.71500 -0.00070 42 ARG CB 0
656 rectype 14 : CT -6.96600 3.75200 0.20000 0.03900 42 ARG CG 0
657 rectype 14 : CT -7.99900 4.29000 1.12300 0.04860 42 ARG CD 0
658 rectype 14 : N2 -8.65800 3.07900 1.57500 -0.52950 42 ARG NE 0
659 rectype 14 : CA -9.44800 3.04200 2.68300 0.80760 42 ARG CZ 0
660 rectype 14 : N2 -9.72700 4.14200 3.40700 -0.86270 42 ARG NH1 0
661 rectype 14 : N2 -10.01100 1.88200 3.06500 -0.86270 42 ARG NH2 0
662 rectype 14 : H -6.25000 0.86100 -0.40900 0.27470 42 ARG H 0
663 rectype 14 : H1 -4.72300 3.19400 -1.15700 0.15600 42 ARG HA 0
664 rectype 14 : HC -5.96000 2.37100 1.49800 0.03270 42 ARG HB2 0
665 rectype 14 : HC -5.11900 3.74200 1.37900 0.03270 42 ARG HB3 0
666 rectype 14 : HC -6.86600 4.44400 -0.64600 0.02850 42 ARG HG2 0
667 rectype 14 : HC -7.47500 3.04700 -0.43900 0.02850 42 ARG HG3 0
668 rectype 14 : H1 -7.39900 4.70800 1.96000 0.06870 42 ARG HD2 0
669 rectype 14 : H1 -8.54700 5.07400 0.69400 0.06870 42 ARG HD3 0
670 rectype 14 : H -8.52600 2.22400 1.09400 0.34560 42 ARG HE 0
671 rectype 14 : H -10.33500 3.98200 4.23400 0.44780 42 ARG HH11 0
672 rectype 14 : H -9.34000 5.06800 3.22200 0.44780 42 ARG HH12 0
673 rectype 14 : H -9.91600 0.98000 2.62100 0.44780 42 ARG HH21 0
674 rectype 14 : H -10.59300 1.88200 3.90900 0.44780 42 ARG HH22 0
675 rectype 14 : N -3.09500 1.08300 0.68500 -0.41570 43 ASN N 0
676 rectype 14 : CT -1.72000 0.85400 1.23900 0.01430 43 ASN CA 0
677 rectype 14 : C -0.83300 0.36200 0.07200 0.59730 43 ASN C 0
678 rectype 14 : O -0.46500 -0.81500 -0.06700 -0.56790 43 ASN O 0
679 rectype 14 : CT -1.87900 -0.20800 2.32100 -0.20410 43 ASN CB 0
680 rectype 14 : C -0.57200 -0.33000 3.10400 0.71300 43 ASN CG 0
681 rectype 14 : O 0.36700 0.46000 2.97100 -0.59310 43 ASN OD1 0
682 rectype 14 : N -0.51100 -1.32000 3.92700 -0.91910 43 ASN ND2 0
683 rectype 14 : H -3.77200 0.35200 0.75400 0.27190 43 ASN H 0
684 rectype 14 : H1 -1.45500 1.82300 1.60500 0.10480 43 ASN HA 0
685 rectype 14 : HC -2.72100 0.06700 2.98000 0.07970 43 ASN HB2 0
686 rectype 14 : HC -2.27700 -1.13300 1.83500 0.07970 43 ASN HB3 0
687 rectype 14 : H -1.37100 -1.95400 3.91000 0.41960 43 ASN HD21 0
688 rectype 14 : H 0.25100 -1.62800 4.53700 0.41960 43 ASN HD22 0
689 rectype 14 : N -0.59700 1.30600 -0.75200 -0.41570 44 ASN N 0
690 rectype 14 : CT 0.12700 1.16600 -2.05900 0.01430 44 ASN CA 0
691 rectype 14 : C 0.60800 2.57100 -2.38400 0.59730 44 ASN C 0
692 rectype 14 : O -0.18400 3.46200 -2.63000 -0.56790 44 ASN O 0
693 rectype 14 : CT -0.81400 0.52900 -3.06900 -0.20410 44 ASN CB 0
694 rectype 14 : C -0.25100 0.37600 -4.51500 0.71300 44 ASN CG 0
695 rectype 14 : O 0.64100 1.09800 -4.91600 -0.59310 44 ASN OD1 0
696 rectype 14 : N -0.84800 -0.54300 -5.23000 -0.91910 44 ASN ND2 0
697 rectype 14 : H -0.91100 2.25600 -0.76700 0.27190 44 ASN H 0
698 rectype 14 : H1 0.87000 0.46600 -1.89800 0.10480 44 ASN HA 0
699 rectype 14 : HC -1.24100 -0.41400 -2.85300 0.07970 44 ASN HB2 0
700 rectype 14 : HC -1.65900 1.18500 -3.23500 0.07970 44 ASN HB3 0
701 rectype 14 : H -0.50000 -0.66500 -6.20400 0.41960 44 ASN HD21 0
702 rectype 14 : H -1.59400 -1.11600 -4.84600 0.41960 44 ASN HD22 0
703 rectype 14 : N 1.93500 2.69800 -2.39000 -0.41570 45 PHE N 0
704 rectype 14 : CT 2.57100 3.97700 -2.57900 -0.00240 45 PHE CA 0
705 rectype 14 : C 3.71900 3.84500 -3.62000 0.59730 45 PHE C 0
706 rectype 14 : O 4.37300 2.82400 -3.71500 -0.56790 45 PHE O 0
707 rectype 14 : CT 3.23000 4.38700 -1.21900 -0.03430 45 PHE CB 0
708 rectype 14 : CA 2.29400 4.48800 -0.06800 0.01180 45 PHE CG 0
709 rectype 14 : CA 2.03400 3.40500 0.75400 -0.12560 45 PHE CD1 0
710 rectype 14 : CA 1.62100 5.68500 0.07400 -0.12560 45 PHE CD2 0
711 rectype 14 : CA 1.13700 3.50400 1.80500 -0.17040 45 PHE CE1 0
712 rectype 14 : CA 0.69400 5.80900 1.13100 -0.17040 45 PHE CE2 0
713 rectype 14 : CA 0.48400 4.70400 1.95600 -0.10720 45 PHE CZ 0
714 rectype 14 : H 2.56700 1.95000 -2.12300 0.27190 45 PHE H 0
715 rectype 14 : H1 1.90000 4.78400 -2.72800 0.09780 45 PHE HA 0
716 rectype 14 : HC 3.79200 3.45800 -1.09200 0.02950 45 PHE HB2 0
717 rectype 14 : HC 3.93700 5.18500 -1.34700 0.02950 45 PHE HB3 0
718 rectype 14 : HA 2.53100 2.51900 0.56800 0.13300 45 PHE HD1 0
719 rectype 14 : HA 1.84700 6.53200 -0.54000 0.13300 45 PHE HD2 0
720 rectype 14 : HA 0.91300 2.71000 2.45100 0.14300 45 PHE HE1 0
721 rectype 14 : HA 0.23500 6.69300 1.33900 0.14300 45 PHE HE2 0
722 rectype 14 : HA -0.19200 4.78800 2.77700 0.12970 45 PHE HZ 0
723 rectype 14 : N 3.93200 4.99200 -4.22800 -0.34790 46 LYS N 0
724 rectype 14 : CT 5.00600 5.03500 -5.25100 -0.24000 46 LYS CA 0
725 rectype 14 : C 6.34500 5.35300 -4.67900 0.73410 46 LYS C 0
726 rectype 14 : O 7.33700 5.07700 -5.37800 -0.58940 46 LYS O 0
727 rectype 14 : CT 4.69800 5.91700 -6.46000 -0.00940 46 LYS CB 0
728 rectype 14 : CT 3.52900 5.39400 -7.30700 0.01870 46 LYS CG 0
729 rectype 14 : CT 3.22500 6.36800 -8.46700 -0.04790 46 LYS CD 0
730 rectype 14 : CT 1.78700 6.05900 -8.79900 -0.01430 46 LYS CE 0
731 rectype 14 : N3 1.24500 6.82300 -9.93400 -0.38540 46 LYS NZ 0
732 rectype 14 : H 3.34600 5.80700 -4.04800 0.27470 46 LYS H 0
733 rectype 14 : H1 5.08800 4.02300 -5.58700 0.14260 46 LYS HA 0
734 rectype 14 : HC 4.41600 6.89700 -6.03300 0.03620 46 LYS HB2 0
735 rectype 14 : HC 5.54500 5.96200 -7.13100 0.03620 46 LYS HB3 0
736 rectype 14 : HC 3.70700 4.43300 -7.77600 0.01030 46 LYS HG2 0
737 rectype 14 : HC 2.59700 5.41300 -6.75900 0.01030 46 LYS HG3 0
738 rectype 14 : HC 3.06000 7.35600 -7.96300 0.06210 46 LYS HD2 0
739 rectype 14 : HC 4.01500 6.53500 -9.15100 0.06210 46 LYS HD3 0
740 rectype 14 : HP 1.69300 4.98000 -8.95300 0.11350 46 LYS HE2 0
741 rectype 14 : HP 1.18500 6.28700 -7.90500 0.11350 46 LYS HE3 0
742 rectype 14 : H 1.91100 6.57300 -10.69500 0.34000 46 LYS HZ1 0
743 rectype 14 : H 0.22900 6.63800 -10.12500 0.34000 46 LYS HZ2 0
744 rectype 14 : H 1.22200 7.84300 -9.73000 0.34000 46 LYS HZ3 0
745 rectype 14 : N 6.36900 5.89100 -3.46200 -0.41570 47 SER N 0
746 rectype 14 : CT 7.66100 6.19500 -2.85400 -0.02490 47 SER CA 0
747 rectype 14 : C 7.59800 5.86100 -1.35500 0.59730 47 SER C 0
748 rectype 14 : O 6.51300 5.90300 -0.73600 -0.56790 47 SER O 0
749 rectype 14 : CT 8.08500 7.66300 -2.95200 0.21170 47 SER CB 0
750 rectype 14 : OH 7.19500 8.41700 -2.19300 -0.65460 47 SER OG 0
751 rectype 14 : H 5.50900 6.08300 -2.95400 0.27190 47 SER H 0
752 rectype 14 : H1 8.47900 5.64000 -3.27800 0.08430 47 SER HA 0
753 rectype 14 : H1 9.05900 7.75800 -2.44300 0.03520 47 SER HB2 0
754 rectype 14 : H1 8.13900 8.14200 -3.93800 0.03520 47 SER HB3 0
755 rectype 14 : HO 6.91400 9.22100 -2.58900 0.42750 47 SER HG 0
756 rectype 14 : N 8.76700 5.53000 -0.90000 -0.41570 48 ALA N 0
757 rectype 14 : CT 8.92300 5.24600 0.56400 0.03370 48 ALA CA 0
758 rectype 14 : C 8.60400 6.44300 1.46300 0.59730 48 ALA C 0
759 rectype 14 : O 8.06900 6.30300 2.58600 -0.56790 48 ALA O 0
760 rectype 14 : CT 10.30000 4.69000 0.85100 -0.18250 48 ALA CB 0
761 rectype 14 : H 9.59700 5.46900 -1.42200 0.27190 48 ALA H 0
762 rectype 14 : H1 8.02300 4.66600 0.68200 0.08230 48 ALA HA 0
763 rectype 14 : HC 11.10400 5.34200 0.52000 0.06030 48 ALA HB1 0
764 rectype 14 : HC 10.38100 4.42700 1.91100 0.06030 48 ALA HB2 0
765 rectype 14 : HC 10.39400 3.75900 0.29400 0.06030 48 ALA HB3 0
766 rectype 14 : N 8.87700 7.64900 0.99000 -0.51630 49 GLU N 0
767 rectype 14 : CT 8.60800 8.85300 1.71200 0.03970 49 GLU CA 0
768 rectype 14 : C 7.10000 9.03700 1.85400 0.53660 49 GLU C 0
769 rectype 14 : O 6.67300 9.36800 2.97100 -0.58190 49 GLU O 0
770 rectype 14 : CT 9.30900 9.94600 0.86800 0.05600 49 GLU CB 0
771 rectype 14 : CT 10.70500 9.54600 0.28800 0.01360 49 GLU CG 0
772 rectype 14 : C 11.07800 8.55000 -0.78700 0.80540 49 GLU CD 0
773 rectype 14 : O2 11.41400 7.36200 -0.88800 -0.81880 49 GLU OE1 0
774 rectype 14 : O2 11.20700 8.80200 -2.01500 -0.81880 49 GLU OE2 0
775 rectype 14 : H 9.28000 7.76200 0.09800 0.29360 49 GLU H 0
776 rectype 14 : H1 8.92600 9.04900 2.71000 0.11050 49 GLU HA 0
777 rectype 14 : HC 8.74400 9.76900 -0.09700 -0.01730 49 GLU HB2 0
778 rectype 14 : HC 8.83800 10.88200 1.05900 -0.01730 49 GLU HB3 0
779 rectype 14 : HC 11.23300 10.44200 0.01400 -0.04250 49 GLU HG2 0
780 rectype 14 : HC 11.14700 9.07800 1.15200 -0.04250 49 GLU HG3 0
781 rectype 14 : N 6.33600 8.85200 0.79000 -0.51630 50 ASP N 0
782 rectype 14 : CT 4.91300 9.04500 0.92100 0.03810 50 ASP CA 0
783 rectype 14 : C 4.35900 7.96900 1.86500 0.53660 50 ASP C 0
784 rectype 14 : O 3.47200 8.26300 2.63000 -0.58190 50 ASP O 0
785 rectype 14 : CT 4.17300 8.55500 -0.27700 -0.03030 50 ASP CB 0
786 rectype 14 : C 3.56800 9.48800 -1.25400 0.79940 50 ASP CG 0
787 rectype 14 : O2 4.46000 10.22600 -1.67200 -0.80140 50 ASP OD1 0
788 rectype 14 : O2 2.35500 9.18800 -1.34300 -0.80140 50 ASP OD2 0
789 rectype 14 : H 6.72100 8.57800 -0.07400 0.29360 50 ASP H 0
790 rectype 14 : H1 4.61400 10.03100 1.17700 0.08800 50 ASP HA 0
791 rectype 14 : HC 4.67100 7.78600 -0.86100 -0.01220 50 ASP HB2 0
792 rectype 14 : HC 3.34300 7.86800 0.01500 -0.01220 50 ASP HB3 0
793 rectype 14 : N 4.86200 6.74900 1.76400 -0.41570 51 CYS N 0
794 rectype 14 : CT 4.41800 5.66000 2.59600 0.02130 51 CYS CA 0
795 rectype 14 : C 4.60300 5.99200 4.08700 0.59730 51 CYS C 0
796 rectype 14 : O 3.71200 5.88300 4.92900 -0.56790 51 CYS O 0
797 rectype 14 : CT 5.14400 4.38700 2.17200 -0.12310 51 CYS CB 0
798 rectype 14 : SH 4.73500 2.91800 3.16700 -0.31190 51 CYS SG 0
799 rectype 14 : H 5.60900 6.55100 1.12700 0.27190 51 CYS H 0
800 rectype 14 : H1 3.37600 5.49900 2.37200 0.11240 51 CYS HA 0
801 rectype 14 : H1 4.89300 4.07500 1.18900 0.11120 51 CYS HB2 0
802 rectype 14 : H1 6.21700 4.52300 2.12700 0.11120 51 CYS HB3 0
803 rectype 14 : N 5.85000 6.38800 4.34100 -0.41570 52 MET N 0
804 rectype 14 : CT 6.24500 6.72800 5.72100 -0.02370 52 MET CA 0
805 rectype 14 : C 5.49600 7.95200 6.24700 0.59730 52 MET C 0
806 rectype 14 : O 5.01800 7.91700 7.40300 -0.56790 52 MET O 0
807 rectype 14 : CT 7.77200 6.88100 5.89200 0.03420 52 MET CB 0
808 rectype 14 : CT 8.43700 5.52000 5.87600 0.00180 52 MET CG 0
809 rectype 14 : S 8.09800 4.32300 7.18900 -0.27370 52 MET SD 0
810 rectype 14 : CT 8.92600 5.11500 8.57500 -0.05360 52 MET CE 0
811 rectype 14 : H 6.57500 6.43700 3.68200 0.27190 52 MET H 0
812 rectype 14 : H1 6.02200 5.92900 6.41900 0.08800 52 MET HA 0
813 rectype 14 : HC 8.14500 7.67400 5.26800 0.02410 52 MET HB2 0
814 rectype 14 : HC 7.76900 7.18800 6.94900 0.02410 52 MET HB3 0
815 rectype 14 : H1 7.99400 4.93500 5.04600 0.04400 52 MET HG2 0
816 rectype 14 : H1 9.51000 5.54000 5.72700 0.04400 52 MET HG3 0
817 rectype 14 : H1 8.45200 6.08800 8.65700 0.06840 52 MET HE1 0
818 rectype 14 : H1 8.44600 4.67800 9.48400 0.06840 52 MET HE2 0
819 rectype 14 : H1 9.95100 4.91400 8.60300 0.06840 52 MET HE3 0
820 rectype 14 : N 5.35800 8.95200 5.45000 -0.34790 53 ARG N 0
821 rectype 14 : CT 4.60200 10.15400 5.79800 -0.26370 53 ARG CA 0
822 rectype 14 : C 3.13300 9.85100 6.10100 0.73410 53 ARG C 0
823 rectype 14 : O 2.55100 10.49300 6.99900 -0.58940 53 ARG O 0
824 rectype 14 : CT 4.57200 11.10200 4.59200 -0.00070 53 ARG CB 0
825 rectype 14 : CT 4.01100 12.47000 4.89900 0.03900 53 ARG CG 0
826 rectype 14 : CT 4.83900 13.51000 4.19500 0.04860 53 ARG CD 0
827 rectype 14 : N2 4.86200 13.11000 2.81500 -0.52950 53 ARG NE 0
828 rectype 14 : CA 5.93400 13.38400 2.08200 0.80760 53 ARG CZ 0
829 rectype 14 : N2 6.99100 13.99700 2.58100 -0.86270 53 ARG NH1 0
830 rectype 14 : N2 5.96100 12.99400 0.83700 -0.86270 53 ARG NH2 0
831 rectype 14 : H 5.75800 8.98700 4.54300 0.27470 53 ARG H 0
832 rectype 14 : H1 5.10000 10.59400 6.64500 0.15600 53 ARG HA 0
833 rectype 14 : HC 5.64400 11.19600 4.39200 0.03270 53 ARG HB2 0
834 rectype 14 : HC 4.07700 10.57400 3.78700 0.03270 53 ARG HB3 0
835 rectype 14 : HC 3.02600 12.77700 4.97100 0.02850 53 ARG HG2 0
836 rectype 14 : HC 4.40500 12.62300 5.92800 0.02850 53 ARG HG3 0
837 rectype 14 : H1 4.39600 14.42300 4.45200 0.06870 53 ARG HD2 0
838 rectype 14 : H1 5.82300 13.52900 4.61300 0.06870 53 ARG HD3 0
839 rectype 14 : H 4.08400 12.61200 2.34800 0.34560 53 ARG HE 0
840 rectype 14 : H 7.76600 14.12000 1.89700 0.44780 53 ARG HH11 0
841 rectype 14 : H 7.01100 14.31200 3.56300 0.44780 53 ARG HH12 0
842 rectype 14 : H 5.17300 12.51300 0.42700 0.44780 53 ARG HH21 0
843 rectype 14 : H 6.81400 13.22700 0.31500 0.44780 53 ARG HH22 0
844 rectype 14 : N 2.50800 8.90900 5.38900 -0.41570 54 THR N 0
845 rectype 14 : CT 1.12000 8.58200 5.62800 -0.03890 54 THR CA 0
846 rectype 14 : C 0.85000 7.61800 6.78600 0.59730 54 THR C 0
847 rectype 14 : O -0.15300 7.77500 7.53900 -0.56790 54 THR O 0
848 rectype 14 : CT 0.54200 7.98500 4.30600 0.36540 54 THR CB 0
849 rectype 14 : OH 0.72900 8.94100 3.26000 -0.67610 54 THR OG1 0
850 rectype 14 : CT -0.92600 7.52900 4.46000 -0.24380 54 THR CG2 0
851 rectype 14 : H 3.06200 8.42900 4.70100 0.27190 54 THR H 0
852 rectype 14 : H1 0.47400 9.43700 5.84800 0.10070 54 THR HA 0
853 rectype 14 : H1 1.14700 7.09700 4.00600 0.00430 54 THR HB 0
854 rectype 14 : HO 1.67400 9.01500 2.99400 0.41020 54 THR HG1 0
855 rectype 14 : HC -1.42700 8.20700 5.19600 0.06420 54 THR HG21 0
856 rectype 14 : HC -1.39100 7.42600 3.49800 0.06420 54 THR HG22 0
857 rectype 14 : HC -0.87600 6.62700 5.05600 0.06420 54 THR HG23 0
858 rectype 14 : N 1.69400 6.58500 6.87900 -0.41570 55 CYS N 0
859 rectype 14 : CT 1.49500 5.52900 7.82000 0.02130 55 CYS CA 0
860 rectype 14 : C 2.48400 5.33900 8.95500 0.59730 55 CYS C 0
861 rectype 14 : O 2.08500 4.62400 9.83200 -0.56790 55 CYS O 0
862 rectype 14 : CT 1.41600 4.20600 7.05100 -0.12310 55 CYS CB 0
863 rectype 14 : SH 0.03900 3.97500 5.91500 -0.31190 55 CYS SG 0
864 rectype 14 : H 2.47800 6.47000 6.27100 0.27190 55 CYS H 0
865 rectype 14 : H1 0.56000 5.71300 8.33400 0.11240 55 CYS HA 0
866 rectype 14 : H1 2.31400 4.02000 6.49400 0.11120 55 CYS HB2 0
867 rectype 14 : H1 1.45400 3.44700 7.84800 0.11120 55 CYS HB3 0
868 rectype 14 : N 3.60800 5.93500 8.83300 -0.41570 56 GLY N 0
869 rectype 14 : CT 4.52500 5.61300 9.94000 -0.02520 56 GLY CA 0
870 rectype 14 : C 4.50100 6.45000 11.22300 0.59730 56 GLY C 0
871 rectype 14 : O 3.65600 7.25400 11.55700 -0.56790 56 GLY O 0
872 rectype 14 : H 3.87000 6.48200 8.05600 0.27190 56 GLY H 0
873 rectype 14 : H1 4.04800 4.68000 10.29600 0.06980 56 GLY HA2 0
874 rectype 14 : H1 5.52000 5.28000 9.68700 0.06980 56 GLY HA3 0
875 rectype 14 : N 5.57000 6.16000 11.93600 -0.41570 57 GLY N 0
876 rectype 14 : CT 6.17100 6.61100 13.21000 -0.02520 57 GLY CA 0
877 rectype 14 : C 7.66600 6.14400 13.28200 0.59730 57 GLY C 0
878 rectype 14 : O 8.57500 6.09800 12.37700 -0.56790 57 GLY O 0
879 rectype 14 : H 6.22200 5.44600 11.53200 0.27190 57 GLY H 0
880 rectype 14 : H1 6.19400 7.64000 13.42400 0.06980 57 GLY HA2 0
881 rectype 14 : H1 5.67300 6.10300 14.04000 0.06980 57 GLY HA3 0
882 rectype 14 : N 7.96600 5.68400 14.52800 -0.41570 58 ALA N 0
883 rectype 14 : CT 9.37500 5.16000 14.61700 0.03370 58 ALA CA 0
884 rectype 14 : C 9.17300 3.80100 15.30600 0.59730 58 ALA C 0
885 rectype 14 : O2 8.73500 3.76000 16.48700 -0.81880 58 ALA OE1 0
886 rectype 14 : CT 10.25600 6.30500 15.01300 -0.18250 58 ALA CB 0
887 rectype 14 : O2 9.40900 2.79000 14.59600 -0.81880 58 ALA OE2 0
888 rectype 14 : H 7.34500 5.62600 15.32000 0.27190 58 ALA H 0
889 rectype 14 : H1 9.50600 4.89500 13.54700 0.08230 58 ALA HA 0
890 rectype 14 : HC 9.75600 7.25400 14.96100 0.06030 58 ALA HB1 0
891 rectype 14 : HC 10.56500 6.14600 16.04900 0.06030 58 ALA HB2 0
892 rectype 14 : HC 11.19000 6.30800 14.44900 0.06030 58 ALA HB3 0
MMC> Input line 918 : DSTC NONE
MMC> Input line 919 : GCEN CAVB RSIG ALTI
Default key set: ALLG
Default key set: LJQI
Input line 920 :
! Grand-canonical ens., cavity biased,
Input line 922 :
! LJ sigma-based cavity radii, alternating i/d
rectype 13 : 1.00000 2.50000 1000.00 30 30 30 1000 1 1 100 50000
MMC> Input line 925 : CNFG RANC ASCI SIZE
Real default set to 0.000000
Real default set to 18.120041
Real default set to 2.000000
Real default set to 0.000000
----- Unsuccessful attempt to open file bpti.crd as OLD
----- Unsuccessful attempt to open file bpti.1.crd as OLD
+++++ FORMATTED file bpti.crd as unit 10, Mode=NEW, type= 2 has been opened
The COM coordinates ( 1.48363, -0.45882, 0.09496) will be substracted from the solute coordinates read
+++++ Configuration saved on file bpti.crd in MMC ascii format at Nmc= 0 ( 10 solvent molecules 932 atoms)
MMC> Input line 926 : !Random configuration of 10 (from NSLV) waters
MMC> Input line 927 : ! using the given cell size and writing ASCII file
MMC> Input line 928 : RUNS 10000 100 25000 100000 100000 100000 100001
Integer number read: 10000
Integer number read: 100
Integer number read: 25000
Integer number read: 100000
Integer number read: 100000
+++++ UNFORMATTED file bpti.ckp as unit 11, Mode=OLD, type= 1 has been opened
>>>>> OVERRIDE: Solute move frequency is set to zero since no solute change is requested
>>>>> OVERRIDE: SAMP SCFB requires a MOVE option with preferential sampling - stepsize scaling is turned off
----- WARNING: solute atom 603 is outside the simulation cell: -12.84863 -5.35318 -11.73796
----- WARNING: solute atom 604 is outside the simulation cell: -13.28663 -6.30718 -10.92796
----- WARNING: solute atom 605 is outside the simulation cell: -13.31763 -5.29818 -12.98696
----- WARNING: solute atom 615 is outside the simulation cell: -12.89863 -6.31318 -9.96896
----- WARNING: solute atom 616 is outside the simulation cell: -13.97763 -6.96518 -11.30096
----- WARNING: solute atom 617 is outside the simulation cell: -13.06163 -4.65418 -13.70496
----- WARNING: solute atom 618 is outside the simulation cell: -14.00963 -6.00118 -13.26396
----- WARNING: 7 solute atoms were found outside the simulation cell/sphere
You may want to increase the cell size or check the integrity of the solute with key FCGA or on a graphics screen
Maximum difference between solute coordinates on file bpti.crd and the input file (read by the SLTA key)= 0.00001 A
Initializing the covering grid with a shift of 0.500 0.500 0.500 % of the gridsize
Number of grids: 30 30 30 Total # of gridpoints= 27000 # of gridpoints in the PBC cell= 27000
Gridsizes: 0.829 1.346 2.207 A
Grid box edges= 24.87000 40.39000 66.20000
Using Rcav= 0.00 A, the solute covers 1638 gridpoints, leaving 25362 gridpoints
Initializing the covering grid with a shift of 0.500 0.500 0.500 % of the gridsize
Number of grids: 30 30 30 Total # of gridpoints= 27000 # of gridpoints in the PBC cell= 27000
Gridsizes: 0.829 1.346 2.207 A
Grid box edges= 24.87000 40.39000 66.20000
Solvents will not be used for covering grids
Using Rcav= 2.50 A, the solute covers 4191 gridpoints, leaving 22809 gridpoints
Number of free gridpoints left after considering the solvent= 22547
COMPILATION OPTIONS (C@XX):
Solvent near-neighbor map (NN): ENABLED Solute near-neighbor map (TN): ENABLED Arithmetic bit-map code (NA): ENABLED
Logical bit-map handling (NL): DISABLED Solute torque calculation (TS): DISABLED Force/torque calculations (FR): ENABLED
Debugging code (DB): DISABLED Generic Unix (UX): DISABLED SGI Unix (UG): ENABLED
AIX Unix (AX): DISABLED SGI auto parallelization (PS): DISABLED Intel Fortan calls (EF): DISABLED
Quadruple precision (16): DISABLED MPI-distributed memory (DM): DISABLED Hewlett-Packard (HP): DISABLED
Integer*2 (I2): DISABLED Vectorized search (VC): ENABLED Isobaric ensemble (IB): ENABLED
Gnu Fortran77 (G7): DISABLED Cavity grid analysis (PG): DISABLED Field gradient calcs. (FG): DISABLED
Reaction-field correction (RF): DISABLED Absoft Fortran 90/95 (AB): DISABLED Mehler-Solmayer DD diele. (DD): DISABLED
1/r dielectric (1R): DISABLED Gnu Fortran 95 (G9): DISABLED GFortran (GF): DISABLED
Not MPI (ND): ENABLED Non-vectorized search (NV): DISABLED Not 1/r dielectric (NR): ENABLED
VALUES OF THE DIMENSION PARAMETERS (#XX):
MO= 25000 (maxmol : solvent molecules+1 ) MA= 6200 (maxatmol : atoms per solute molecule )
SX= 6200 (mxpxslt : solute atoms for proximity analysis ) MM= 1000 (maxsltmol : solute molecules )
UW= 201 (maxwnnu : words for solute neighbour bit list ) TN= 1 (maxnst : nuclei on solute )
VN= 1 (maxnsv : nuclei on solvent ) TE= 1 (maxest : EPEN electrons on solute )
VE= 1 (maxesv : EPEN electrons on solvent ) LS= 6200 (maxloopslt: number of solute molecules w loop move)
VW= 807 (maxwnnv : words for solvent neighbour bit list ) ST= 6200 (maxslt : solute centers (all copies) )
GR= 1240 (maxgslt : solute groups (residues) - all copies ) TA= 74400 (maxtslt : solute centers for torsion option )
SV= 100 (maxslv : solvent centers/solvent ) VT= 6200 (maxss : solute or solvent centers )
NA= 2506100 (maxat : centers (atoms and pseudoatoms) ) TL= 6200 (maxtrgrgr : solute groups within torsion groups )
GT= 6200 (maxstg : solute centers with a general solvent ) GV= 100 (maxsvg : solvent centers in a general solvent )
DT= 1 (maxsst : solute centers for sensitivity analyss) DM= 25000 (maxmst : molecules for sensitivity analysis )
RG= 220 (maxgrid : full g(r) and primary g(r) grid-points) PG= 300 (maxpfgr : preferential sampling grid points )
WG= 100 (maxcggr : coupling parameter distribution grids ) OR= 100 (maxorgr : energy difference distribution grids )
GX= 250 (maxxgr : grids in the x dir for grid search ) GY= 250 (maxygr : grids in the y dir for grid search )
GZ= 250 (maxzgr : grids in the z dir for grid search ) CV= 15625000 (maxcav : cavities )
W2= 3075 (maxlin : adaptive US matching workspace ) WS= 3751 (maxausp : stored probabilities )
WI= 75 (maxauit : iterations allowed for adaptive US+1 ) MI= 200 (maxavit : block average entries )
TR= 500 (maxtors : torsions ) AT= 350 (maxatyp : atom types the program can store )
UU= 100 (maxatypu : atom types in a given solute ) UV= 25000 (maxstmol : molecules or solute atoms )
TG= 220 (maxtgrid : total g(r) grid points ) VG= 220 (maxwrgrid : grid points for solvent-solvent g(r)s )
ND= 3 (maxgvv : number of solvent-solvent g(r)s ) DG= 220 (maxdrgrid : dipole correlation QCDF radial grids )
LG= 90 (maxdagrid : dipole correlation QCDF angular grids ) GE= 100 (maxpegrid : solute-solvent PE QCDF energy grids )
GQ= 6200 (mxpxgslt : different QCDFs ) PP= 781250 (maxcavps : cavities with pref. sampl. weights )
PS= 10 (maxpfsum : preferential sampling weight sub sums ) WM= 25 (maxmatch : AUS iterations to match )
TD= 1 (maxtagrid : torsion angle distribution grids ) FE= 500 (mxfeslt : free energy solute atoms )
MH= 2000 (maxhunsite: sites for Hungarian method matching ) LT= 500 (mxlooptor : torsion loops )
MD= 1 (mxdiffmol : molecules for diffusion and residence ) DC= 1 (mxdiffcr : structures for diffusion )
RC= 31 (mxrescr : structures for residence time ) MW= 6 (maxwidslt : number of Widom solutes )
MS= 25000 (maxphsmol : number of primary hydr shell molecules) NH= 100 (maxhmneig : number of neighbors for full match try)
MG= 1 (maxmolfg : number of molecules for fg calculation) HA= 2506100 (maxath : number of representative atoms )
GM= 1 (maxmapgrid: number of potential function map grids) GH= 1 (maxhbgrid : number of hydrogen-bond grids )
NE= 1 (maxatsave : number of atoms for min energy save ) AU= 1 (maxaucsave: number of frames saved for torsion auc)
GC= 1 (maxgrdclst: number of cavity/pocket grid clusters ) RN= 1000000 (maxrandinp: number of random numbers read )
NL= 32 (maxnnlist : number of 1st+2nd+3rd neighbors ) NS= 30 (maxsitehb : number of sites H-bonded to a residue )
R U N I N F O R M A T I O N:
TITL:
TITL:
FILE: Run number= 1
Estimated memory use: over 1446.3 Mb
Checkpoint file=bpti.ckp - unit number= 11
Estimated size: over 774.0 Mb
GCEN: Grand-canonical ensemble with B parameter= 1.00
RUNS: Number of Monte Carlo steps to run= 10000
Result summary printed at every 100 steps
Checkpoint file saved at every 5000000 steps
Control function block size= 100000 steps
Full results printed and bulk distributions saved at every 25000 steps
Compulsory self tests are performed at every 5000000 steps
SEED: Random number seed=22831.*2^48 + 48055.*2^32 + 42376.*2^16 + 19367. Scrambler seed= 23487
GCEN: Insertion or deletion attempt is performed after every 1 Monte Carlo displacement steps
Grand-canonical results are printed at every 100 insertion/deletion steps
GCEN: The position of the cavity grid is randomly shifted after every 50000-th MC step
DSTC: Bulk solute and solvent distribution functions are not calculated at all
SLFT: The program will stop after a failed startup self test
SLFT: The program will make an attempt to fix after a failed compulsory self test
Energy Virial Torsion angle COM Rot matrix solute pos D12 D13 wsums cos/sin
SLFT: Self test tolerances: 0.1E-03 0.1E-02 0.100 0.1E-02 0.1E-03 0.1E-01 0.2E+00 0.3E+00 0.1E-03 1.010
P O T E N T I A L F U N C T I O N I N F O R M A T I O N:
HRDW: Energy calculation uses 32-bit vector routines
SUPT: There are 892 solute atoms using the potential library Kollman et al. library (AMBER94)
MIXR: Lennard-Jones epsilon and sigma parameters combine with geometric and arithmetic mean rule, respectively
SVPT: Solvent: 3 point charges + LJ on oxygen (TIP4P, etc.) water - negative charge offset from oxygen
Parameter values: c6(LJ)= 610.0 kcal-A**6/mol c12(LJ)= 600000.0 kcal-A**12/mol hydrogen charge= 0.5200 electron
Source of parameters: TIP4P
SLVA: Built-in solvent description is used
SUVC: Solute-solvent interactions use the minimum image convention
SVVC: Solvent-solvent interactions use a 7.7500 A spherical cutoff
SUVC: Solute-solvent interactions are calculated using PBC-based distances from the nearest solute group center
INCT: No inner-core modification will be done on the solvent-solvent potential
C@NA: Bitmap is handled with ARITHMETICAL operations
SVVC: Cutoff for near-neighbour table inclusion= 9.75 A
S T A R T I N G C O N F I G U R A T I O N I N F O R M A T I O N:
CNFG: Initial configuration: random, solute COM is at the center of the cell
CNFG: Configuration file bpti.crd is formatted - unit number= 10
F R E E E N E R G Y I N F O R M A T I O N:
GCEN: Cavity-biased grand-canonical ensemble simulation using the grid insertion technique
Cavity radius= 2.5000 A
Number of x, y and z gridpoints= 30 30 30
Grid intervals in the x, y and z directions= 0.83 1.35 2.21 A
----- WARNING: largest grid interval is not less than 0.5 A - this may affect the quality of sampling
- increase the number of gridpoints.
Solute atom radii are based on Lennard-Jones sigmas
GCEN: Alternating insertion/deletion order will be used
GCEN: Pcav is defined as the (number of free grids) / (total number of grids)
Density at the target number of solvents ( 1000)= 0.4789 g/ml
----- WARNING: target density is suspiciously low/high
PBGR: Since solute atoms were found outside the PBC cell they will be reset for grid cover calculations
S A M P L I N G I N F O R M A T I O N:
STEP: Solute as a whole is not translated/rotated
STEP: Solvent shift size= 0.5500 A Solvent rotation angle= 40.0000 degrees
GCEN: GCE insertion/deletion acceptance criteria is calculated by using the full interaction potential
SAMP: Force-biased Metropolis Monte Carlo lambda= 0.500
The maximum allowed magnitude of a force component= 2411.5193 kcal/mol/A
The maximum allowed magnitude of a torque component= 1899.8357 kcal/mol/radian
SAMP: Metropolis sampling will be used when force or torque cut is applied
TDIS: Rotations and torsion magnitudes are uniformly distributed
NMVP: Solvents with acceptance rate less than 2% will be listed with their distance to the nearest solute atom
MOVE: Selection strategy for molecules to be moved: random-uniform
STPS: Stepsizes will be scaled down when a molecule is found unmoved after 100 cycles
S Y S T E M I N F O R M A T I O N:
Original system can be recovered with a rotation using the matrix
1.00000 0.00000 0.00000
0.00000 1.00000 0.00000
0.00000 0.00000 1.00000
followed with a shift by 1.48363 -0.45882 0.09496
PBCN: Boundary conditions: rectangular
Unit cell edge in the x direction= 24.87000 A
Unit cell edge in the y direction= 40.39000 A
Unit cell edge in the z direction= 66.20000 A
Radius of the cells inscribed sphere= 12.43500 A
Radius of the cells circumscribed sphere= 40.71949 A
The volume of the simulation cell= 66497.85156 A**3
Density= 0.167254 g/ml
TEMP: Temperature= 298.0000 Kelvin
The number of molecules is determined from the configuration last read
SLTA: Solute: number of atoms= 892 consisting of 1 molecules(see mmc.html for the explanation of the items below)
SLTA: Number of different atom types found in the solute= 17
SLTA: atnm lib label fcg x y z charge eps sigma molec grp mov res atom rsltg ixgr grp
1 N AM94 N3 N+H3 -2.554 7.058 12.801 -0.376 0.170 3.250 1 1 ARG N 1.625
2 C AM94 CT >C< -2.525 6.361 11.483 -0.264 0.109 3.400 1 1 ARG CA 1.700
3 C AM94 C >C=O -3.867 5.725 11.077 0.734 0.086 3.400 1 1 ARG C 1.700
4 O AM94 O >C=O -4.687 5.075 11.769 -0.589 0.210 2.960 1 1 ARG O 1.480
5 C AM94 CT >C< -1.248 5.516 11.476 -0.001 0.109 3.400 1 1 ARG CB 1.700
6 C AM94 CT >C< -1.667 4.106 11.767 0.039 0.109 3.400 1 1 ARG CG 1.700
7 C AM94 CT >C< G -0.401 3.323 11.776 0.049 0.109 3.400 1 1 ARG CD 1.700
8 N AM94 N2 -NH2 0.238 3.640 13.041 -0.530 0.170 3.250 1 1 ARG NE 1.625
9 C AM94 CA =C< 1.543 3.811 13.204 0.808 0.086 3.400 1 1 ARG CZ 1.700
10 N AM94 N2 -NH2 2.371 3.686 12.203 -0.863 0.170 3.250 1 1 ARG NH1 1.625
11 N AM94 N2 -NH2 2.022 4.097 14.417 -0.863 0.170 3.250 1 1 ARG NH2 1.625
12 H AM94 pH >NH -3.398 6.769 13.342 0.340 0.016 1.069 1 1 ARG H1 0.535
13 H AM94 pH >NH -1.659 6.779 13.268 0.340 0.016 1.069 1 1 ARG H2 0.535
14 H AM94 pH >NH -2.326 8.091 12.634 0.340 0.016 1.069 1 1 ARG H3 0.535
15 H AM94 H1 -2.361 7.161 10.765 0.156 0.016 2.471 1 1 ARG HA 1.236
16 H AM94 HC -0.742 5.734 10.553 0.033 0.016 2.650 1 1 ARG HB2 1.325
17 H AM94 HC -0.627 5.857 12.298 0.033 0.016 2.650 1 1 ARG HB3 1.325
18 H AM94 HC -2.144 4.021 12.734 0.029 0.016 2.650 1 1 ARG HG2 1.325
19 H AM94 HC -2.304 3.700 11.048 0.029 0.016 2.650 1 1 ARG HG3 1.325
20 H AM94 H1 -0.602 2.277 11.639 0.069 0.016 2.471 1 1 ARG HD2 1.236
21 H AM94 H1 0.090 3.548 10.879 0.069 0.016 2.471 1 1 ARG HD3 1.236
22 H AM94 pH >NH -0.325 3.751 13.904 0.346 0.016 1.069 1 1 ARG HE 0.535
23 H AM94 pH >NH 3.363 3.806 12.367 0.448 0.016 1.069 1 1 ARG HH11 0.535
24 H AM94 pH >NH 1.967 3.451 11.297 0.448 0.016 1.069 1 1 ARG HH12 0.535
25 H AM94 pH >NH 1.349 4.185 15.198 0.448 0.016 1.069 1 1 ARG HH21 0.535
26 H AM94 pH >NH 3.053 4.192 14.479 0.448 0.016 1.069 1 1 ARG HH22 0.535
27 N AM94 N >NH -4.050 5.944 9.781 -0.255 0.170 3.250 1 2 PRO N 1.625
28 C AM94 CT >C< -5.242 5.498 9.014 -0.027 0.109 3.400 1 2 PRO CA 1.700
29 C AM94 C >C=O -5.230 4.014 9.123 0.590 0.086 3.400 1 2 PRO C 1.700
30 O AM94 O >C=O -4.263 3.252 9.120 -0.575 0.210 2.960 1 2 PRO O 1.480
31 C AM94 CT >C< G -4.992 6.054 7.640 -0.007 0.109 3.400 1 2 PRO CB 1.700
32 C AM94 CT >C< -3.918 7.129 7.688 0.019 0.109 3.400 1 2 PRO CG 1.700
33 C AM94 CT >C< -3.090 6.709 8.882 0.019 0.109 3.400 1 2 PRO CD 1.700
34 H AM94 H1 -5.954 6.202 9.456 0.064 0.016 2.471 1 2 PRO HA 1.236
35 H AM94 HC -4.662 5.326 7.029 0.025 0.016 2.650 1 2 PRO HB2 1.325
36 H AM94 HC -5.858 6.383 7.142 0.025 0.016 2.650 1 2 PRO HB3 1.325
37 H AM94 HC -3.589 7.379 6.876 0.021 0.016 2.650 1 2 PRO HG2 1.325
38 H AM94 HC -4.380 8.036 8.136 0.021 0.016 2.650 1 2 PRO HG3 1.325
39 H AM94 H1 -2.217 6.156 8.790 0.039 0.016 2.471 1 2 PRO HD2 1.236
40 H AM94 H1 -2.899 7.623 9.451 0.039 0.016 2.471 1 2 PRO HD3 1.236
41 N AM94 N >NH -6.462 3.535 9.188 -0.516 0.170 3.250 1 3 ASP N 1.625
42 C AM94 CT >C< -6.739 2.116 9.333 0.038 0.109 3.400 1 3 ASP CA 1.700
43 C AM94 C >C=O -6.232 1.325 8.150 0.537 0.086 3.400 1 3 ASP C 1.700
44 O AM94 O >C=O -5.931 0.156 8.288 -0.582 0.210 2.960 1 3 ASP O 1.480
45 C AM94 CT >C< G -8.107 1.999 10.009 -0.030 0.109 3.400 1 3 ASP CB 1.700
46 C AM94 C >C=O -7.986 2.421 11.517 0.799 0.086 3.400 1 3 ASP CG 1.700
47 O AM94 O2 -7.935 3.638 11.820 -0.801 0.210 2.960 1 3 ASP OD1 1.480
48 O AM94 O2 -7.911 1.675 12.550 -0.801 0.210 2.960 1 3 ASP OD2 1.480
49 H AM94 pH >NH -7.288 4.095 9.201 0.294 0.016 1.069 1 3 ASP H 0.535
50 H AM94 H1 -6.142 1.814 10.209 0.088 0.016 2.471 1 3 ASP HA 1.236
51 H AM94 HC -8.846 2.716 9.733 -0.012 0.016 2.650 1 3 ASP HB2 1.325
52 H AM94 HC -8.586 1.047 9.950 -0.012 0.016 2.650 1 3 ASP HB3 1.325
53 N AM94 N >NH -6.215 2.058 7.022 -0.416 0.170 3.250 1 4 PHE N 1.625
54 C AM94 CT >C< -5.739 1.375 5.779 -0.002 0.109 3.400 1 4 PHE CA 1.700
55 C AM94 C >C=O -4.252 0.953 5.884 0.597 0.086 3.400 1 4 PHE C 1.700
56 O AM94 O >C=O -3.836 0.039 5.156 -0.568 0.210 2.960 1 4 PHE O 1.480
57 C AM94 CT >C< -6.012 2.050 4.460 -0.034 0.109 3.400 1 4 PHE CB 1.700
58 C AM94 CA =C< G -5.319 3.344 4.288 0.012 0.086 3.400 1 4 PHE CG 1.700
59 C AM94 CA =C< -4.020 3.320 3.792 -0.126 0.086 3.400 1 4 PHE CD1 1.700
60 C AM94 CA =C< -5.919 4.555 4.566 -0.126 0.086 3.400 1 4 PHE CD2 1.700
61 C AM94 CA =C< -3.359 4.506 3.608 -0.170 0.086 3.400 1 4 PHE CE1 1.700
62 C AM94 CA =C< -5.274 5.738 4.343 -0.170 0.086 3.400 1 4 PHE CE2 1.700
63 C AM94 CA =C< -3.947 5.738 3.877 -0.107 0.086 3.400 1 4 PHE CZ 1.700
64 H AM94 pH >NH -6.457 2.997 6.904 0.272 0.016 1.069 1 4 PHE H 0.535
65 H AM94 H1 -6.371 0.536 5.749 0.098 0.016 2.471 1 4 PHE HA 1.236
66 H AM94 HC -5.600 1.354 3.646 0.030 0.016 2.650 1 4 PHE HB2 1.325
67 H AM94 HC -7.047 1.931 4.199 0.030 0.016 2.650 1 4 PHE HB3 1.325
68 H AM94 HA -3.582 2.399 3.580 0.133 0.015 2.600 1 4 PHE HD1 1.300
69 H AM94 HA -6.924 4.544 4.962 0.133 0.015 2.600 1 4 PHE HD2 1.300
70 H AM94 HA -2.391 4.501 3.199 0.143 0.015 2.600 1 4 PHE HE1 1.300
71 H AM94 HA -5.632 6.679 4.547 0.143 0.015 2.600 1 4 PHE HE2 1.300
72 H AM94 HA -3.380 6.638 3.696 0.130 0.015 2.600 1 4 PHE HZ 1.300
73 N AM94 N >NH -3.516 1.635 6.760 -0.416 0.170 3.250 1 5 CYS N 1.625
74 C AM94 CT >C< G -2.101 1.213 6.935 0.021 0.109 3.400 1 5 CYS CA 1.700
75 C AM94 C >C=O -1.926 -0.169 7.523 0.597 0.086 3.400 1 5 CYS C 1.700
76 O AM94 O >C=O -0.819 -0.727 7.491 -0.568 0.210 2.960 1 5 CYS O 1.480
77 C AM94 CT >C< -1.507 2.241 7.881 -0.123 0.109 3.400 1 5 CYS CB 1.700
78 S AM94 SH -1.488 3.951 7.273 -0.312 0.250 3.564 1 5 CYS SG 1.782
79 H AM94 pH >NH -3.891 2.398 7.310 0.272 0.016 1.069 1 5 CYS H 0.535
80 H AM94 H1 -1.692 1.314 5.950 0.112 0.016 2.471 1 5 CYS HA 1.236
81 H AM94 H1 -2.280 2.223 8.659 0.111 0.016 2.471 1 5 CYS HB2 1.236
82 H AM94 H1 -0.568 1.950 8.341 0.111 0.016 2.471 1 5 CYS HB3 1.236
83 N AM94 N >NH -2.938 -0.719 8.106 -0.416 0.170 3.250 1 6 LEU N 1.625
84 C AM94 CT >C< -2.905 -2.024 8.727 -0.052 0.109 3.400 1 6 LEU CA 1.700
85 C AM94 C >C=O -3.328 -3.044 7.679 0.597 0.086 3.400 1 6 LEU C 1.700
86 O AM94 O >C=O -3.168 -4.221 8.085 -0.568 0.210 2.960 1 6 LEU O 1.480
87 C AM94 CT >C< G -3.887 -2.109 9.899 -0.110 0.109 3.400 1 6 LEU CB 1.700
88 C AM94 CT >C< -3.759 -1.075 11.049 0.353 0.109 3.400 1 6 LEU CG 1.700
89 C AM94 CT >C< -4.751 -1.361 12.155 -0.412 0.109 3.400 1 6 LEU CD1 1.700
90 C AM94 CT >C< -2.367 -1.122 11.625 -0.412 0.109 3.400 1 6 LEU CD2 1.700
91 H AM94 pH >NH -3.823 -0.261 8.147 0.272 0.016 1.069 1 6 LEU H 0.535
92 H AM94 H1 -1.913 -2.340 9.016 0.092 0.016 2.471 1 6 LEU HA 1.236
93 H AM94 HC -4.903 -1.979 9.513 0.046 0.016 2.650 1 6 LEU HB2 1.325
94 H AM94 HC -3.867 -3.123 10.342 0.046 0.016 2.650 1 6 LEU HB3 1.325
95 H AM94 HC -3.832 -0.104 10.576 -0.036 0.016 2.650 1 6 LEU HG 1.325
96 H AM94 HC -5.759 -1.304 11.761 0.100 0.016 2.650 1 6 LEU HD11 1.325
97 H AM94 HC -4.482 -2.367 12.508 0.100 0.016 2.650 1 6 LEU HD12 1.325
98 H AM94 HC -4.592 -0.618 12.940 0.100 0.016 2.650 1 6 LEU HD13 1.325
99 H AM94 HC -1.912 -2.034 11.110 0.100 0.016 2.650 1 6 LEU HD21 1.325
100 H AM94 HC -1.455 -0.558 11.472 0.100 0.016 2.650 1 6 LEU HD22 1.325
101 H AM94 HC -2.448 -1.310 12.693 0.100 0.016 2.650 1 6 LEU HD23 1.325
102 N AM94 N >NH -3.797 -2.671 6.499 -0.516 0.170 3.250 1 7 GLU N 1.625
103 C AM94 CT >C< -4.168 -3.746 5.548 0.040 0.109 3.400 1 7 GLU CA 1.700
104 C AM94 C >C=O -2.968 -4.343 4.848 0.537 0.086 3.400 1 7 GLU C 1.700
105 O AM94 O >C=O -1.967 -3.652 4.663 -0.582 0.210 2.960 1 7 GLU O 1.480
106 C AM94 CT >C< G -5.251 -3.303 4.539 0.056 0.109 3.400 1 7 GLU CB 1.700
107 C AM94 CT >C< -5.252 -1.893 3.995 0.014 0.109 3.400 1 7 GLU CG 1.700
108 C AM94 C >C=O -5.926 -1.451 2.696 0.805 0.086 3.400 1 7 GLU CD 1.700
109 O AM94 O2 -7.133 -1.639 2.586 -0.819 0.210 2.960 1 7 GLU OE1 1.480
110 O AM94 O2 -5.116 -0.922 1.946 -0.819 0.210 2.960 1 7 GLU OE2 1.480
111 H AM94 pH >NH -3.874 -1.758 6.205 0.294 0.016 1.069 1 7 GLU H 0.535
112 H AM94 H1 -4.512 -4.521 6.255 0.111 0.016 2.471 1 7 GLU HA 1.236
113 H AM94 HC -5.349 -3.988 3.707 -0.017 0.016 2.650 1 7 GLU HB2 1.325
114 H AM94 HC -6.216 -3.448 5.106 -0.017 0.016 2.650 1 7 GLU HB3 1.325
115 H AM94 HC -5.771 -1.197 4.670 -0.043 0.016 2.650 1 7 GLU HG2 1.325
116 H AM94 HC -4.268 -1.445 3.901 -0.043 0.016 2.650 1 7 GLU HG3 1.325
117 N AM94 N >NH -3.059 -5.613 4.558 -0.255 0.170 3.250 1 8 PRO N 1.625
118 C AM94 CT >C< -1.978 -6.326 3.847 -0.027 0.109 3.400 1 8 PRO CA 1.700
119 C AM94 C >C=O -1.908 -5.771 2.419 0.590 0.086 3.400 1 8 PRO C 1.700
120 O AM94 O >C=O -2.852 -5.171 1.901 -0.575 0.210 2.960 1 8 PRO O 1.480
121 C AM94 CT >C< G -2.269 -7.820 3.865 -0.007 0.109 3.400 1 8 PRO CB 1.700
122 C AM94 CT >C< -3.771 -7.812 3.987 0.019 0.109 3.400 1 8 PRO CG 1.700
123 C AM94 CT >C< -4.192 -6.550 4.749 0.019 0.109 3.400 1 8 PRO CD 1.700
124 H AM94 H1 -1.024 -6.205 4.320 0.064 0.016 2.471 1 8 PRO HA 1.236
125 H AM94 HC -1.906 -8.305 2.985 0.025 0.016 2.650 1 8 PRO HB2 1.325
126 H AM94 HC -1.878 -8.287 4.655 0.025 0.016 2.650 1 8 PRO HB3 1.325
127 H AM94 HC -4.180 -7.575 3.005 0.021 0.016 2.650 1 8 PRO HG2 1.325
128 H AM94 HC -4.046 -8.609 4.315 0.021 0.016 2.650 1 8 PRO HG3 1.325
129 H AM94 H1 -5.079 -6.228 4.242 0.039 0.016 2.471 1 8 PRO HD2 1.236
130 H AM94 H1 -4.397 -6.575 5.789 0.039 0.016 2.471 1 8 PRO HD3 1.236
131 N AM94 N >NH -0.734 -5.887 1.799 -0.255 0.170 3.250 1 9 PRO N 1.625
132 C AM94 CT >C< -0.526 -5.407 0.425 -0.027 0.109 3.400 1 9 PRO CA 1.700
133 C AM94 C >C=O -1.431 -6.208 -0.515 0.590 0.086 3.400 1 9 PRO C 1.700
134 O AM94 O >C=O -1.710 -7.392 -0.312 -0.575 0.210 2.960 1 9 PRO O 1.480
135 C AM94 CT >C< G 0.970 -5.478 0.229 -0.007 0.109 3.400 1 9 PRO CB 1.700
136 C AM94 CT >C< 1.344 -6.729 1.012 0.019 0.109 3.400 1 9 PRO CG 1.700
137 C AM94 CT >C< 0.499 -6.597 2.314 0.019 0.109 3.400 1 9 PRO CD 1.700
138 H AM94 H1 -1.189 -4.657 0.122 0.064 0.016 2.471 1 9 PRO HA 1.236
139 H AM94 HC 1.165 -5.505 -0.829 0.025 0.016 2.650 1 9 PRO HB2 1.325
140 H AM94 HC 1.661 -4.762 0.427 0.025 0.016 2.650 1 9 PRO HB3 1.325
141 H AM94 HC 0.892 -7.527 0.445 0.021 0.016 2.650 1 9 PRO HG2 1.325
142 H AM94 HC 2.221 -6.813 1.208 0.021 0.016 2.650 1 9 PRO HG3 1.325
143 H AM94 H1 0.147 -7.558 2.658 0.039 0.016 2.471 1 9 PRO HD2 1.236
144 H AM94 H1 1.002 -6.052 3.041 0.039 0.016 2.471 1 9 PRO HD3 1.236
145 N AM94 N >NH -1.929 -5.550 -1.527 -0.416 0.170 3.250 1 10 TYR N 1.625
146 C AM94 CT >C< -2.836 -6.190 -2.484 -0.001 0.109 3.400 1 10 TYR CA 1.700
147 C AM94 C >C=O -2.255 -6.130 -3.926 0.597 0.086 3.400 1 10 TYR C 1.700
148 O AM94 O >C=O -2.154 -5.063 -4.512 -0.568 0.210 2.960 1 10 TYR O 1.480
149 C AM94 CT >C< -4.166 -5.393 -2.367 -0.015 0.109 3.400 1 10 TYR CB 1.700
150 C AM94 CA =C< -5.232 -5.920 -3.293 -0.001 0.086 3.400 1 10 TYR CG 1.700
151 C AM94 CA =C< G -5.732 -7.179 -3.028 -0.191 0.086 3.400 1 10 TYR CD1 1.700
152 C AM94 CA =C< -5.704 -5.183 -4.374 -0.191 0.086 3.400 1 10 TYR CD2 1.700
153 C AM94 CA =C< -6.746 -7.714 -3.826 -0.234 0.086 3.400 1 10 TYR CE1 1.700
154 C AM94 CA =C< -6.741 -5.666 -5.170 -0.234 0.086 3.400 1 10 TYR CE2 1.700
155 C AM94 C >C=O -7.234 -6.939 -4.900 0.323 0.086 3.400 1 10 TYR CZ 1.700
156 O AM94 OH -OH -8.241 -7.484 -5.725 -0.558 0.210 3.066 1 10 TYR OH 1.533
157 H AM94 pH >NH -1.675 -4.592 -1.602 0.272 0.016 1.069 1 10 TYR H 0.535
158 H AM94 H1 -2.991 -7.213 -2.288 0.088 0.016 2.471 1 10 TYR HA 1.236
159 H AM94 HC -4.524 -5.466 -1.313 0.030 0.016 2.650 1 10 TYR HB2 1.325
160 H AM94 HC -3.941 -4.330 -2.499 0.030 0.016 2.650 1 10 TYR HB3 1.325
161 H AM94 HA -5.437 -7.786 -2.187 0.170 0.015 2.600 1 10 TYR HD1 1.300
162 H AM94 HA -5.314 -4.194 -4.595 0.170 0.015 2.600 1 10 TYR HD2 1.300
163 H AM94 HA -7.206 -8.678 -3.646 0.166 0.015 2.600 1 10 TYR HE1 1.300
164 H AM94 HA -7.097 -5.164 -6.054 0.166 0.015 2.600 1 10 TYR HE2 1.300
165 H AM94 pHO -OH -8.942 -7.860 -5.107 0.399 0.000 0.000 1 10 TYR HH 0.000
166 N AM94 N >NH -1.861 -7.247 -4.432 -0.416 0.170 3.250 1 11 THR N 1.625
167 C AM94 CT >C< M -1.294 -7.295 -5.810 -0.039 0.109 3.400 1 11 THR CA 1.700
168 C AM94 C >C=O -2.386 -7.078 -6.835 0.597 0.086 3.400 1 11 THR C 1.700
169 O AM94 O >C=O -2.180 -6.368 -7.801 -0.568 0.210 2.960 1 11 THR O 1.480
170 C AM94 CT >C< G -0.659 -8.657 -6.059 0.365 0.109 3.400 1 11 THR CB 1.700
171 O AM94 OH -OH 0.465 -8.609 -5.193 -0.676 0.210 3.066 1 11 THR OG1 1.533
172 C AM94 CT >C< -0.216 -8.887 -7.503 -0.244 0.109 3.400 1 11 THR CG2 1.700
173 H AM94 pH >NH -1.945 -8.148 -3.994 0.272 0.016 1.069 1 11 THR H 0.535
174 H AM94 H1 -0.547 -6.515 -5.755 0.101 0.016 2.471 1 11 THR HA 1.236
175 H AM94 H1 -1.441 -9.391 -5.790 0.004 0.016 2.471 1 11 THR HB 1.236
176 H AM94 pHO -OH 1.227 -8.056 -5.615 0.410 0.000 0.000 1 11 THR HG1 0.000
177 H AM94 HC 0.460 -8.112 -7.841 0.064 0.016 2.650 1 11 THR HG21 1.325
178 H AM94 HC 0.379 -9.798 -7.764 0.064 0.016 2.650 1 11 THR HG22 1.325
179 H AM94 HC -1.094 -8.939 -8.143 0.064 0.016 2.650 1 11 THR HG23 1.325
180 N AM94 N >NH -3.530 -7.638 -6.616 -0.416 0.170 3.250 1 12 GLY N 1.625
181 C AM94 CT >C< G -4.736 -7.473 -7.479 -0.025 0.109 3.400 1 12 GLY CA 1.700
182 C AM94 C >C=O -4.701 -8.545 -8.572 0.597 0.086 3.400 1 12 GLY C 1.700
183 O AM94 O >C=O -3.851 -9.395 -8.658 -0.568 0.210 2.960 1 12 GLY O 1.480
184 H AM94 pH >NH -3.820 -8.242 -5.875 0.272 0.016 1.069 1 12 GLY H 0.535
185 H AM94 H1 -5.596 -7.472 -6.838 0.070 0.016 2.471 1 12 GLY HA2 1.236
186 H AM94 H1 -4.732 -6.457 -7.910 0.070 0.016 2.471 1 12 GLY HA3 1.236
187 N AM94 N >NH -5.760 -8.516 -9.399 -0.255 0.170 3.250 1 13 PRO N 1.625
188 C AM94 CT >C< -5.857 -9.510 -10.482 -0.027 0.109 3.400 1 13 PRO CA 1.700
189 C AM94 C >C=O -5.130 -9.351 -11.832 0.590 0.086 3.400 1 13 PRO C 1.700
190 O AM94 O >C=O -5.214 -10.192 -12.718 -0.575 0.210 2.960 1 13 PRO O 1.480
191 C AM94 CT >C< G -7.361 -9.541 -10.705 -0.007 0.109 3.400 1 13 PRO CB 1.700
192 C AM94 CT >C< -7.785 -8.115 -10.468 0.019 0.109 3.400 1 13 PRO CG 1.700
193 C AM94 CT >C< -6.888 -7.527 -9.399 0.019 0.109 3.400 1 13 PRO CD 1.700
194 H AM94 H1 -5.330 -10.398 -10.225 0.064 0.016 2.471 1 13 PRO HA 1.236
195 H AM94 HC -7.416 -9.674 -11.805 0.025 0.016 2.650 1 13 PRO HB2 1.325
196 H AM94 HC -7.939 -10.298 -10.453 0.025 0.016 2.650 1 13 PRO HB3 1.325
197 H AM94 HC -7.478 -7.636 -11.420 0.021 0.016 2.650 1 13 PRO HG2 1.325
198 H AM94 HC -8.702 -8.009 -10.483 0.021 0.016 2.650 1 13 PRO HG3 1.325
199 H AM94 H1 -6.290 -6.675 -9.756 0.039 0.016 2.471 1 13 PRO HD2 1.236
200 H AM94 H1 -7.408 -7.333 -8.512 0.039 0.016 2.471 1 13 PRO HD3 1.236
201 N AM94 N >NH -4.460 -8.267 -12.041 -0.416 0.170 3.250 1 14 CYS N 1.625
202 C AM94 CT >C< G -3.690 -7.860 -13.245 0.021 0.109 3.400 1 14 CYS CA 1.700
203 C AM94 C >C=O -2.282 -8.489 -13.142 0.597 0.086 3.400 1 14 CYS C 1.700
204 O AM94 O >C=O -1.849 -8.858 -12.056 -0.568 0.210 2.960 1 14 CYS O 1.480
205 C AM94 CT >C< -3.809 -6.384 -13.507 -0.123 0.109 3.400 1 14 CYS CB 1.700
206 S AM94 SH -5.421 -5.916 -14.109 -0.312 0.250 3.564 1 14 CYS SG 1.782
207 H AM94 pH >NH -4.394 -7.580 -11.337 0.272 0.016 1.069 1 14 CYS H 0.535
208 H AM94 H1 -4.121 -8.353 -14.102 0.112 0.016 2.471 1 14 CYS HA 1.236
209 H AM94 H1 -3.636 -5.865 -12.563 0.111 0.016 2.471 1 14 CYS HB2 1.236
210 H AM94 H1 -3.071 -5.987 -14.208 0.111 0.016 2.471 1 14 CYS HB3 1.236
211 N AM94 N >NH -1.693 -8.665 -14.330 -0.348 0.170 3.250 1 15 LYS N 1.625
212 C AM94 CT >C< -0.445 -9.448 -14.440 -0.240 0.109 3.400 1 15 LYS CA 1.700
213 C AM94 C >C=O 0.801 -8.689 -14.718 0.734 0.086 3.400 1 15 LYS C 1.700
214 O AM94 O >C=O 1.789 -9.265 -15.183 -0.589 0.210 2.960 1 15 LYS O 1.480
215 C AM94 CT >C< -0.756 -10.508 -15.471 -0.009 0.109 3.400 1 15 LYS CB 1.700
216 C AM94 CT >C< G -2.172 -11.127 -15.486 0.019 0.109 3.400 1 15 LYS CG 1.700
217 C AM94 CT >C< -2.378 -12.052 -14.351 -0.048 0.109 3.400 1 15 LYS CD 1.700
218 C AM94 CT >C< -3.819 -12.477 -14.051 -0.014 0.109 3.400 1 15 LYS CE 1.700
219 N AM94 N3 N+H3 -3.594 -13.592 -13.019 -0.385 0.170 3.250 1 15 LYS NZ 1.625
220 H AM94 pH >NH -2.106 -8.451 -15.194 0.275 0.016 1.069 1 15 LYS H 0.535
221 H AM94 H1 -0.387 -9.962 -13.474 0.143 0.016 2.471 1 15 LYS HA 1.236
222 H AM94 HC -0.745 -10.028 -16.487 0.036 0.016 2.650 1 15 LYS HB2 1.325
223 H AM94 HC -0.009 -11.282 -15.724 0.036 0.016 2.650 1 15 LYS HB3 1.325
224 H AM94 HC -2.896 -10.359 -15.801 0.010 0.016 2.650 1 15 LYS HG2 1.325
225 H AM94 HC -2.153 -11.681 -16.458 0.010 0.016 2.650 1 15 LYS HG3 1.325
226 H AM94 HC -1.873 -13.022 -14.355 0.062 0.016 2.650 1 15 LYS HD2 1.325
227 H AM94 HC -2.062 -11.577 -13.376 0.062 0.016 2.650 1 15 LYS HD3 1.325
228 H AM94 HP MNH+ -4.238 -11.789 -13.342 0.113 0.016 1.960 1 15 LYS HE2 0.980
229 H AM94 HP MNH+ -4.329 -13.010 -14.830 0.113 0.016 1.960 1 15 LYS HE3 0.980
230 H AM94 pH >NH -3.109 -13.250 -12.156 0.340 0.016 1.069 1 15 LYS HZ1 0.535
231 H AM94 pH >NH -4.569 -14.004 -12.840 0.340 0.016 1.069 1 15 LYS HZ2 0.535
232 H AM94 pH >NH -3.065 -14.423 -13.386 0.340 0.016 1.069 1 15 LYS HZ3 0.535
233 N AM94 N >NH 0.795 -7.427 -14.426 -0.416 0.170 3.250 1 16 ALA N 1.625
234 C AM94 CT >C< G 1.970 -6.564 -14.550 0.034 0.109 3.400 1 16 ALA CA 1.700
235 C AM94 C >C=O 2.866 -6.930 -13.321 0.597 0.086 3.400 1 16 ALA C 1.700
236 O AM94 O >C=O 2.356 -7.602 -12.380 -0.568 0.210 2.960 1 16 ALA O 1.480
237 C AM94 CT >C< 1.725 -5.053 -14.512 -0.183 0.109 3.400 1 16 ALA CB 1.700
238 H AM94 pH >NH -0.037 -7.090 -14.002 0.272 0.016 1.069 1 16 ALA H 0.535
239 H AM94 H1 2.529 -6.707 -15.433 0.082 0.016 2.471 1 16 ALA HA 1.236
240 H AM94 HC 1.002 -4.682 -15.229 0.060 0.016 2.650 1 16 ALA HB1 1.325
241 H AM94 HC 1.180 -4.715 -13.620 0.060 0.016 2.650 1 16 ALA HB2 1.325
242 H AM94 HC 2.701 -4.569 -14.590 0.060 0.016 2.650 1 16 ALA HB3 1.325
243 N AM94 N >NH 4.084 -6.476 -13.306 -0.348 0.170 3.250 1 17 ARG N 1.625
244 C AM94 CT >C< 4.995 -6.596 -12.165 -0.264 0.109 3.400 1 17 ARG CA 1.700
245 C AM94 C >C=O 5.539 -5.198 -11.899 0.734 0.086 3.400 1 17 ARG C 1.700
246 O AM94 O >C=O 6.581 -4.786 -12.414 -0.589 0.210 2.960 1 17 ARG O 1.480
247 C AM94 CT >C< 6.132 -7.528 -12.344 -0.001 0.109 3.400 1 17 ARG CB 1.700
248 C AM94 CT >C< 5.514 -8.919 -12.487 0.039 0.109 3.400 1 17 ARG CG 1.700
249 C AM94 CT >C< G 6.702 -9.772 -12.718 0.049 0.109 3.400 1 17 ARG CD 1.700
250 N AM94 N2 -NH2 7.095 -10.202 -11.392 -0.530 0.170 3.250 1 17 ARG NE 1.625
251 C AM94 CA =C< 7.877 -10.164 -10.308 0.808 0.086 3.400 1 17 ARG CZ 1.700
252 N AM94 N2 -NH2 8.948 -9.348 -10.184 -0.863 0.170 3.250 1 17 ARG NH1 1.625
253 N AM94 N2 -NH2 7.570 -11.000 -9.264 -0.863 0.170 3.250 1 17 ARG NH2 1.625
254 H AM94 pH >NH 4.381 -5.876 -14.075 0.275 0.016 1.069 1 17 ARG H 0.535
255 H AM94 H1 4.458 -6.848 -11.257 0.156 0.016 2.471 1 17 ARG HA 1.236
256 H AM94 HC 6.778 -7.374 -13.217 0.033 0.016 2.650 1 17 ARG HB2 1.325
257 H AM94 HC 6.780 -7.397 -11.490 0.033 0.016 2.650 1 17 ARG HB3 1.325
258 H AM94 HC 4.838 -9.243 -11.731 0.029 0.016 2.650 1 17 ARG HG2 1.325
259 H AM94 HC 4.923 -8.978 -13.380 0.029 0.016 2.650 1 17 ARG HG3 1.325
260 H AM94 H1 6.339 -10.619 -13.276 0.069 0.016 2.471 1 17 ARG HD2 1.236
261 H AM94 H1 7.448 -9.302 -13.293 0.069 0.016 2.471 1 17 ARG HD3 1.236
262 H AM94 pH >NH 6.327 -10.935 -11.243 0.346 0.016 1.069 1 17 ARG HE 0.535
263 H AM94 pH >NH 9.217 -8.687 -10.925 0.448 0.016 1.069 1 17 ARG HH11 0.535
264 H AM94 pH >NH 9.522 -9.356 -9.328 0.448 0.016 1.069 1 17 ARG HH12 0.535
265 H AM94 pH >NH 6.792 -11.664 -9.325 0.448 0.016 1.069 1 17 ARG HH21 0.535
266 H AM94 pH >NH 8.174 -11.010 -8.446 0.448 0.016 1.069 1 17 ARG HH22 0.535
267 N AM94 N >NH 4.851 -4.372 -11.122 -0.416 0.170 3.250 1 18 ILE N 1.625
268 C AM94 CT >C< 5.115 -2.978 -10.742 -0.060 0.109 3.400 1 18 ILE CA 1.700
269 C AM94 C >C=O 5.524 -2.996 -9.253 0.597 0.086 3.400 1 18 ILE C 1.700
270 O AM94 O >C=O 4.723 -3.414 -8.428 -0.568 0.210 2.960 1 18 ILE O 1.480
271 C AM94 CT >C< G 3.922 -2.053 -10.971 0.130 0.109 3.400 1 18 ILE CB 1.700
272 C AM94 CT >C< 3.388 -2.141 -12.428 -0.043 0.109 3.400 1 18 ILE CG1 1.700
273 C AM94 CT >C< 4.191 -0.605 -10.629 -0.320 0.109 3.400 1 18 ILE CG2 1.700
274 C AM94 CT >C< 1.955 -1.664 -12.579 -0.066 0.109 3.400 1 18 ILE CD1 1.700
275 H AM94 pH >NH 3.988 -4.769 -10.741 0.272 0.016 1.069 1 18 ILE H 0.535
276 H AM94 H1 5.929 -2.642 -11.380 0.087 0.016 2.471 1 18 ILE HA 1.236
277 H AM94 HC 3.006 -2.367 -10.487 0.019 0.016 2.650 1 18 ILE HB 1.325
278 H AM94 HC 4.178 -1.919 -13.133 0.024 0.016 2.650 1 18 ILE HG12 1.325
279 H AM94 HC 3.341 -3.237 -12.669 0.024 0.016 2.650 1 18 ILE HG13 1.325
280 H AM94 HC 4.789 -0.553 -9.706 0.088 0.016 2.650 1 18 ILE HG21 1.325
281 H AM94 HC 4.808 -0.096 -11.386 0.088 0.016 2.650 1 18 ILE HG22 1.325
282 H AM94 HC 3.259 -0.075 -10.487 0.088 0.016 2.650 1 18 ILE HG23 1.325
283 H AM94 HC 1.694 -0.668 -12.247 0.019 0.016 2.650 1 18 ILE HD11 1.325
284 H AM94 HC 1.656 -2.021 -13.585 0.019 0.016 2.650 1 18 ILE HD12 1.325
285 H AM94 HC 1.257 -2.277 -11.920 0.019 0.016 2.650 1 18 ILE HD13 1.325
286 N AM94 N >NH 6.742 -2.573 -8.996 -0.416 0.170 3.250 1 19 ILE N 1.625
287 C AM94 CT >C< 7.235 -2.559 -7.576 -0.060 0.109 3.400 1 19 ILE CA 1.700
288 C AM94 C >C=O 6.755 -1.298 -6.918 0.597 0.086 3.400 1 19 ILE C 1.700
289 O AM94 O >C=O 6.976 -0.164 -7.377 -0.568 0.210 2.960 1 19 ILE O 1.480
290 C AM94 CT >C< G 8.764 -2.599 -7.519 0.130 0.109 3.400 1 19 ILE CB 1.700
291 C AM94 CT >C< 9.089 -3.926 -8.206 -0.043 0.109 3.400 1 19 ILE CG1 1.700
292 C AM94 CT >C< 9.256 -2.546 -6.111 -0.320 0.109 3.400 1 19 ILE CG2 1.700
293 C AM94 CT >C< 8.296 -5.211 -7.948 -0.066 0.109 3.400 1 19 ILE CD1 1.700
294 H AM94 pH >NH 7.376 -2.165 -9.599 0.272 0.016 1.069 1 19 ILE H 0.535
295 H AM94 H1 6.633 -3.365 -7.205 0.087 0.016 2.471 1 19 ILE HA 1.236
296 H AM94 HC 9.043 -1.688 -8.038 0.019 0.016 2.650 1 19 ILE HB 1.325
297 H AM94 HC 9.026 -3.800 -9.287 0.024 0.016 2.650 1 19 ILE HG12 1.325
298 H AM94 HC 10.131 -4.224 -8.017 0.024 0.016 2.650 1 19 ILE HG13 1.325
299 H AM94 HC 8.697 -3.379 -5.634 0.088 0.016 2.650 1 19 ILE HG21 1.325
300 H AM94 HC 10.300 -2.819 -5.957 0.088 0.016 2.650 1 19 ILE HG22 1.325
301 H AM94 HC 9.085 -1.686 -5.477 0.088 0.016 2.650 1 19 ILE HG23 1.325
302 H AM94 HC 7.220 -5.299 -8.092 0.019 0.016 2.650 1 19 ILE HD11 1.325
303 H AM94 HC 8.827 -6.112 -8.310 0.019 0.016 2.650 1 19 ILE HD12 1.325
304 H AM94 HC 8.391 -5.364 -6.834 0.019 0.016 2.650 1 19 ILE HD13 1.325
305 N AM94 N >NH 5.999 -1.556 -5.815 -0.348 0.170 3.250 1 20 ARG N 1.625
306 C AM94 CT >C< 5.392 -0.448 -5.043 -0.264 0.109 3.400 1 20 ARG CA 1.700
307 C AM94 C >C=O 5.778 -0.671 -3.532 0.734 0.086 3.400 1 20 ARG C 1.700
308 O AM94 O >C=O 6.227 -1.724 -3.177 -0.589 0.210 2.960 1 20 ARG O 1.480
309 C AM94 CT >C< 3.850 -0.491 -5.144 -0.001 0.109 3.400 1 20 ARG CB 1.700
310 C AM94 CT >C< 3.340 -0.062 -6.549 0.039 0.109 3.400 1 20 ARG CG 1.700
311 C AM94 CT >C< G 3.518 1.374 -6.782 0.049 0.109 3.400 1 20 ARG CD 1.700
312 N AM94 N2 -NH2 3.043 1.766 -8.136 -0.530 0.170 3.250 1 20 ARG NE 1.625
313 C AM94 CA =C< 1.815 1.948 -8.577 0.808 0.086 3.400 1 20 ARG CZ 1.700
314 N AM94 N2 -NH2 0.761 1.775 -7.777 -0.863 0.170 3.250 1 20 ARG NH1 1.625
315 N AM94 N2 -NH2 1.641 2.300 -9.866 -0.863 0.170 3.250 1 20 ARG NH2 1.625
316 H AM94 pH >NH 5.776 -2.430 -5.426 0.275 0.016 1.069 1 20 ARG H 0.535
317 H AM94 H1 5.931 0.437 -5.236 0.156 0.016 2.471 1 20 ARG HA 1.236
318 H AM94 HC 3.637 -1.537 -4.891 0.033 0.016 2.650 1 20 ARG HB2 1.325
319 H AM94 HC 3.359 0.031 -4.343 0.033 0.016 2.650 1 20 ARG HB3 1.325
320 H AM94 HC 3.864 -0.688 -7.278 0.029 0.016 2.650 1 20 ARG HG2 1.325
321 H AM94 HC 2.368 -0.449 -6.714 0.029 0.016 2.650 1 20 ARG HG3 1.325
322 H AM94 H1 2.957 2.008 -6.105 0.069 0.016 2.471 1 20 ARG HD2 1.236
323 H AM94 H1 4.393 1.958 -6.678 0.069 0.016 2.471 1 20 ARG HD3 1.236
324 H AM94 pH >NH 3.787 1.970 -8.779 0.346 0.016 1.069 1 20 ARG HE 0.535
325 H AM94 pH >NH -0.195 1.819 -8.070 0.448 0.016 1.069 1 20 ARG HH11 0.535
326 H AM94 pH >NH 0.885 1.460 -6.812 0.448 0.016 1.069 1 20 ARG HH12 0.535
327 H AM94 pH >NH 0.680 2.412 -10.201 0.448 0.016 1.069 1 20 ARG HH21 0.535
328 H AM94 pH >NH 2.458 2.466 -10.434 0.448 0.016 1.069 1 20 ARG HH22 0.535
329 N AM94 N >NH 5.518 0.369 -2.764 -0.416 0.170 3.250 1 21 TYR N 1.625
330 C AM94 CT >C< 5.720 0.284 -1.295 -0.001 0.109 3.400 1 21 TYR CA 1.700
331 C AM94 C >C=O 4.378 0.094 -0.622 0.597 0.086 3.400 1 21 TYR C 1.700
332 O AM94 O >C=O 3.368 0.637 -1.057 -0.568 0.210 2.960 1 21 TYR O 1.480
333 C AM94 CT >C< 6.305 1.608 -0.789 -0.015 0.109 3.400 1 21 TYR CB 1.700
334 C AM94 CA =C< 7.814 1.617 -0.970 -0.001 0.086 3.400 1 21 TYR CG 1.700
335 C AM94 CA =C< G 8.430 2.240 -2.073 -0.191 0.086 3.400 1 21 TYR CD1 1.700
336 C AM94 CA =C< 8.593 0.997 -0.012 -0.191 0.086 3.400 1 21 TYR CD2 1.700
337 C AM94 CA =C< 9.801 2.245 -2.163 -0.234 0.086 3.400 1 21 TYR CE1 1.700
338 C AM94 CA =C< 9.988 0.950 -0.124 -0.234 0.086 3.400 1 21 TYR CE2 1.700
339 C AM94 C >C=O 10.596 1.621 -1.215 0.323 0.086 3.400 1 21 TYR CZ 1.700
340 O AM94 OH -OH 11.980 1.542 -1.254 -0.558 0.210 3.066 1 21 TYR OH 1.533
341 H AM94 pH >NH 5.079 1.166 -3.142 0.272 0.016 1.069 1 21 TYR H 0.535
342 H AM94 H1 6.315 -0.593 -1.185 0.088 0.016 2.471 1 21 TYR HA 1.236
343 H AM94 HC 5.809 2.525 -1.063 0.030 0.016 2.650 1 21 TYR HB2 1.325
344 H AM94 HC 6.196 1.530 0.313 0.030 0.016 2.650 1 21 TYR HB3 1.325
345 H AM94 HA 7.809 2.753 -2.799 0.170 0.015 2.600 1 21 TYR HD1 1.300
346 H AM94 HA 8.134 0.460 0.801 0.170 0.015 2.600 1 21 TYR HD2 1.300
347 H AM94 HA 10.273 2.734 -3.005 0.166 0.015 2.600 1 21 TYR HE1 1.300
348 H AM94 HA 10.595 0.462 0.615 0.166 0.015 2.600 1 21 TYR HE2 1.300
349 H AM94 pHO -OH 12.409 2.203 -1.851 0.399 0.000 0.000 1 21 TYR HH 0.000
350 N AM94 N >NH 4.473 -0.621 0.494 -0.416 0.170 3.250 1 22 PHE N 1.625
351 C AM94 CT >C< 3.332 -0.766 1.378 -0.002 0.109 3.400 1 22 PHE CA 1.700
352 C AM94 C >C=O 3.891 -0.577 2.819 0.597 0.086 3.400 1 22 PHE C 1.700
353 O AM94 O >C=O 5.076 -0.889 3.053 -0.568 0.210 2.960 1 22 PHE O 1.480
354 C AM94 CT >C< 2.581 -2.071 1.331 -0.034 0.109 3.400 1 22 PHE CB 1.700
355 C AM94 CA =C< G 3.247 -3.243 1.890 0.012 0.086 3.400 1 22 PHE CG 1.700
356 C AM94 CA =C< 2.805 -3.779 3.090 -0.126 0.086 3.400 1 22 PHE CD1 1.700
357 C AM94 CA =C< 4.375 -3.813 1.296 -0.126 0.086 3.400 1 22 PHE CD2 1.700
358 C AM94 CA =C< 3.407 -4.891 3.616 -0.170 0.086 3.400 1 22 PHE CE1 1.700
359 C AM94 CA =C< 4.997 -4.945 1.815 -0.170 0.086 3.400 1 22 PHE CE2 1.700
360 C AM94 CA =C< 4.499 -5.464 3.000 -0.107 0.086 3.400 1 22 PHE CZ 1.700
361 H AM94 pH >NH 5.294 -0.970 0.922 0.272 0.016 1.069 1 22 PHE H 0.535
362 H AM94 H1 2.515 -0.067 1.303 0.098 0.016 2.471 1 22 PHE HA 1.236
363 H AM94 HC 1.672 -1.781 1.864 0.030 0.016 2.650 1 22 PHE HB2 1.325
364 H AM94 HC 2.491 -2.273 0.215 0.030 0.016 2.650 1 22 PHE HB3 1.325
365 H AM94 HA 1.985 -3.325 3.544 0.133 0.015 2.600 1 22 PHE HD1 1.300
366 H AM94 HA 4.709 -3.413 0.361 0.133 0.015 2.600 1 22 PHE HD2 1.300
367 H AM94 HA 3.053 -5.266 4.543 0.143 0.015 2.600 1 22 PHE HE1 1.300
368 H AM94 HA 5.800 -5.379 1.320 0.143 0.015 2.600 1 22 PHE HE2 1.300
369 H AM94 HA 4.961 -6.310 3.434 0.130 0.015 2.600 1 22 PHE HZ 1.300
370 N AM94 N >NH 3.013 -0.155 3.741 -0.416 0.170 3.250 1 23 TYR N 1.625
371 C AM94 CT >C< 3.399 -0.104 5.175 -0.001 0.109 3.400 1 23 TYR CA 1.700
372 C AM94 C >C=O 3.146 -1.444 5.766 0.597 0.086 3.400 1 23 TYR C 1.700
373 O AM94 O >C=O 2.017 -1.977 5.757 -0.568 0.210 2.960 1 23 TYR O 1.480
374 C AM94 CT >C< 2.509 0.891 5.912 -0.015 0.109 3.400 1 23 TYR CB 1.700
375 C AM94 CA =C< 2.959 1.086 7.373 -0.001 0.086 3.400 1 23 TYR CG 1.700
376 C AM94 CA =C< G 2.148 0.662 8.412 -0.191 0.086 3.400 1 23 TYR CD1 1.700
377 C AM94 CA =C< 4.178 1.736 7.668 -0.191 0.086 3.400 1 23 TYR CD2 1.700
378 C AM94 CA =C< 2.554 0.833 9.735 -0.234 0.086 3.400 1 23 TYR CE1 1.700
379 C AM94 CA =C< 4.658 1.888 8.980 -0.234 0.086 3.400 1 23 TYR CE2 1.700
380 C AM94 C >C=O 3.801 1.410 9.961 0.323 0.086 3.400 1 23 TYR CZ 1.700
381 O AM94 OH -OH 4.205 1.606 11.265 -0.558 0.210 3.066 1 23 TYR OH 1.533
382 H AM94 pH >NH 2.081 0.005 3.456 0.272 0.016 1.069 1 23 TYR H 0.535
383 H AM94 H1 4.419 0.252 5.311 0.088 0.016 2.471 1 23 TYR HA 1.236
384 H AM94 HC 2.851 1.827 5.473 0.030 0.016 2.650 1 23 TYR HB2 1.325
385 H AM94 HC 1.434 0.829 5.773 0.030 0.016 2.650 1 23 TYR HB3 1.325
386 H AM94 HA 1.201 0.186 8.263 0.170 0.015 2.600 1 23 TYR HD1 1.300
387 H AM94 HA 4.795 1.998 6.800 0.170 0.015 2.600 1 23 TYR HD2 1.300
388 H AM94 HA 1.981 0.498 10.583 0.166 0.015 2.600 1 23 TYR HE1 1.300
389 H AM94 HA 5.592 2.328 9.232 0.166 0.015 2.600 1 23 TYR HE2 1.300
390 H AM94 pHO -OH 4.559 2.534 11.157 0.399 0.000 0.000 1 23 TYR HH 0.000
391 N AM94 N >NH 4.197 -2.070 6.304 -0.416 0.170 3.250 1 24 ASN N 1.625
392 C AM94 CT >C< 4.102 -3.344 6.984 0.014 0.109 3.400 1 24 ASN CA 1.700
393 C AM94 C >C=O 3.994 -2.991 8.488 0.597 0.086 3.400 1 24 ASN C 1.700
394 O AM94 O >C=O 4.937 -2.665 9.196 -0.568 0.210 2.960 1 24 ASN O 1.480
395 C AM94 CT >C< G 5.392 -4.113 6.755 -0.204 0.109 3.400 1 24 ASN CB 1.700
396 C AM94 C >C=O 5.349 -5.438 7.433 0.713 0.086 3.400 1 24 ASN CG 1.700
397 O AM94 O >C=O 4.599 -5.659 8.398 -0.593 0.210 2.960 1 24 ASN OD1 1.480
398 N AM94 N >NH 6.183 -6.321 7.020 -0.919 0.170 3.250 1 24 ASN ND2 1.625
399 H AM94 pH >NH 5.125 -1.632 6.328 0.272 0.016 1.069 1 24 ASN H 0.535
400 H AM94 H1 3.245 -3.940 6.609 0.105 0.016 2.471 1 24 ASN HA 1.236
401 H AM94 HC 5.336 -4.334 5.661 0.080 0.016 2.650 1 24 ASN HB2 1.325
402 H AM94 HC 6.295 -3.534 6.837 0.080 0.016 2.650 1 24 ASN HB3 1.325
403 H AM94 pH >NH 6.207 -7.299 7.411 0.420 0.016 1.069 1 24 ASN HD21 0.535
404 H AM94 pH >NH 6.817 -6.147 6.246 0.420 0.016 1.069 1 24 ASN HD22 0.535
405 N AM94 N >NH 2.785 -2.994 9.012 -0.416 0.170 3.250 1 25 ALA N 1.625
406 C AM94 CT >C< G 2.504 -2.566 10.434 0.034 0.109 3.400 1 25 ALA CA 1.700
407 C AM94 C >C=O 3.131 -3.487 11.505 0.597 0.086 3.400 1 25 ALA C 1.700
408 O AM94 O >C=O 3.270 -2.986 12.627 -0.568 0.210 2.960 1 25 ALA O 1.480
409 C AM94 CT >C< 1.025 -2.248 10.520 -0.183 0.109 3.400 1 25 ALA CB 1.700
410 H AM94 pH >NH 1.956 -3.131 8.469 0.272 0.016 1.069 1 25 ALA H 0.535
411 H AM94 H1 3.037 -1.624 10.390 0.082 0.016 2.471 1 25 ALA HA 1.236
412 H AM94 HC 0.543 -1.819 9.658 0.060 0.016 2.650 1 25 ALA HB1 1.325
413 H AM94 HC 0.619 -3.281 10.530 0.060 0.016 2.650 1 25 ALA HB2 1.325
414 H AM94 HC 0.711 -1.883 11.470 0.060 0.016 2.650 1 25 ALA HB3 1.325
415 N AM94 N >NH 3.405 -4.717 11.182 -0.348 0.170 3.250 1 26 LYS N 1.625
416 C AM94 CT >C< 4.042 -5.665 12.018 -0.240 0.109 3.400 1 26 LYS CA 1.700
417 C AM94 C >C=O 5.492 -5.305 12.176 0.734 0.086 3.400 1 26 LYS C 1.700
418 O AM94 O >C=O 6.108 -5.315 13.276 -0.589 0.210 2.960 1 26 LYS O 1.480
419 C AM94 CT >C< 3.831 -7.065 11.514 -0.009 0.109 3.400 1 26 LYS CB 1.700
420 C AM94 CT >C< G 4.626 -7.913 12.459 0.019 0.109 3.400 1 26 LYS CG 1.700
421 C AM94 CT >C< 4.172 -9.338 12.376 -0.048 0.109 3.400 1 26 LYS CD 1.700
422 C AM94 CT >C< 5.286 -9.960 13.239 -0.014 0.109 3.400 1 26 LYS CE 1.700
423 N AM94 N3 N+H3 5.285 -11.388 12.762 -0.385 0.170 3.250 1 26 LYS NZ 1.625
424 H AM94 pH >NH 3.278 -5.026 10.271 0.275 0.016 1.069 1 26 LYS H 0.535
425 H AM94 H1 3.581 -5.594 12.999 0.143 0.016 2.471 1 26 LYS HA 1.236
426 H AM94 HC 2.753 -7.301 11.450 0.036 0.016 2.650 1 26 LYS HB2 1.325
427 H AM94 HC 4.172 -7.204 10.487 0.036 0.016 2.650 1 26 LYS HB3 1.325
428 H AM94 HC 5.721 -7.912 12.408 0.010 0.016 2.650 1 26 LYS HG2 1.325
429 H AM94 HC 4.454 -7.669 13.535 0.010 0.016 2.650 1 26 LYS HG3 1.325
430 H AM94 HC 3.231 -9.574 12.834 0.062 0.016 2.650 1 26 LYS HD2 1.325
431 H AM94 HC 4.190 -9.746 11.383 0.062 0.016 2.650 1 26 LYS HD3 1.325
432 H AM94 HP MNH+ 6.222 -9.482 13.039 0.113 0.016 1.960 1 26 LYS HE2 0.980
433 H AM94 HP MNH+ 4.939 -9.951 14.244 0.113 0.016 1.960 1 26 LYS HE3 0.980
434 H AM94 pH >NH 5.456 -11.425 11.723 0.340 0.016 1.069 1 26 LYS HZ1 0.535
435 H AM94 pH >NH 6.140 -11.823 13.186 0.340 0.016 1.069 1 26 LYS HZ2 0.535
436 H AM94 pH >NH 4.361 -11.843 12.970 0.340 0.016 1.069 1 26 LYS HZ3 0.535
437 N AM94 N >NH 6.171 -4.819 11.152 -0.416 0.170 3.250 1 27 ALA N 1.625
438 C AM94 CT >C< G 7.605 -4.407 11.201 0.034 0.109 3.400 1 27 ALA CA 1.700
439 C AM94 C >C=O 7.786 -2.916 11.477 0.597 0.086 3.400 1 27 ALA C 1.700
440 O AM94 O >C=O 8.854 -2.456 11.887 -0.568 0.210 2.960 1 27 ALA O 1.480
441 C AM94 CT >C< 8.186 -4.681 9.818 -0.183 0.109 3.400 1 27 ALA CB 1.700
442 H AM94 pH >NH 5.668 -4.804 10.261 0.272 0.016 1.069 1 27 ALA H 0.535
443 H AM94 H1 7.940 -5.100 11.965 0.082 0.016 2.471 1 27 ALA HA 1.236
444 H AM94 HC 7.585 -4.170 9.089 0.060 0.016 2.650 1 27 ALA HB1 1.325
445 H AM94 HC 9.208 -4.339 9.788 0.060 0.016 2.650 1 27 ALA HB2 1.325
446 H AM94 HC 8.086 -5.730 9.547 0.060 0.016 2.650 1 27 ALA HB3 1.325
447 N AM94 N >NH 6.764 -2.087 11.292 -0.416 0.170 3.250 1 28 GLY N 1.625
448 C AM94 CT >C< G 6.756 -0.653 11.418 -0.025 0.109 3.400 1 28 GLY CA 1.700
449 C AM94 C >C=O 7.625 0.070 10.373 0.597 0.086 3.400 1 28 GLY C 1.700
450 O AM94 O >C=O 8.127 1.167 10.623 -0.568 0.210 2.960 1 28 GLY O 1.480
451 H AM94 pH >NH 5.927 -2.537 10.959 0.272 0.016 1.069 1 28 GLY H 0.535
452 H AM94 H1 5.793 -0.164 11.437 0.070 0.016 2.471 1 28 GLY HA2 1.236
453 H AM94 H1 7.230 -0.360 12.384 0.070 0.016 2.471 1 28 GLY HA3 1.236
454 N AM94 N >NH 7.710 -0.491 9.197 -0.416 0.170 3.250 1 29 LEU N 1.625
455 C AM94 CT >C< 8.489 0.048 8.090 -0.052 0.109 3.400 1 29 LEU CA 1.700
456 C AM94 C >C=O 7.680 -0.188 6.798 0.597 0.086 3.400 1 29 LEU C 1.700
457 O AM94 O >C=O 6.893 -1.109 6.736 -0.568 0.210 2.960 1 29 LEU O 1.480
458 C AM94 CT >C< G 9.723 -0.950 7.901 -0.110 0.109 3.400 1 29 LEU CB 1.700
459 C AM94 CT >C< 10.754 -1.078 8.965 0.353 0.109 3.400 1 29 LEU CG 1.700
460 C AM94 CT >C< 11.862 -2.064 8.766 -0.412 0.109 3.400 1 29 LEU CD1 1.700
461 C AM94 CT >C< 11.523 0.215 9.208 -0.412 0.109 3.400 1 29 LEU CD2 1.700
462 H AM94 pH >NH 7.275 -1.390 8.948 0.272 0.016 1.069 1 29 LEU H 0.535
463 H AM94 H1 8.922 0.999 8.015 0.092 0.016 2.471 1 29 LEU HA 1.236
464 H AM94 HC 9.387 -1.933 7.579 0.046 0.016 2.650 1 29 LEU HB2 1.325
465 H AM94 HC 10.215 -0.642 6.942 0.046 0.016 2.650 1 29 LEU HB3 1.325
466 H AM94 HC 10.250 -1.265 9.919 -0.036 0.016 2.650 1 29 LEU HG 1.325
467 H AM94 HC 11.628 -3.088 8.570 0.100 0.016 2.650 1 29 LEU HD11 1.325
468 H AM94 HC 12.310 -1.740 7.817 0.100 0.016 2.650 1 29 LEU HD12 1.325
469 H AM94 HC 12.526 -1.946 9.598 0.100 0.016 2.650 1 29 LEU HD13 1.325
470 H AM94 HC 10.792 1.011 9.334 0.100 0.016 2.650 1 29 LEU HD21 1.325
471 H AM94 HC 12.171 0.117 10.070 0.100 0.016 2.650 1 29 LEU HD22 1.325
472 H AM94 HC 12.067 0.466 8.269 0.100 0.016 2.650 1 29 LEU HD23 1.325
473 N AM94 N >NH 8.021 0.640 5.854 -0.416 0.170 3.250 1 30 CYS N 1.625
474 C AM94 CT >C< G 7.503 0.515 4.443 0.021 0.109 3.400 1 30 CYS CA 1.700
475 C AM94 C >C=O 8.426 -0.444 3.685 0.597 0.086 3.400 1 30 CYS C 1.700
476 O AM94 O >C=O 9.690 -0.265 3.851 -0.568 0.210 2.960 1 30 CYS O 1.480
477 C AM94 CT >C< 7.527 1.891 3.809 -0.123 0.109 3.400 1 30 CYS CB 1.700
478 S AM94 SH 6.227 2.874 4.530 -0.312 0.250 3.564 1 30 CYS SG 1.782
479 H AM94 pH >NH 8.678 1.378 5.883 0.272 0.016 1.069 1 30 CYS H 0.535
480 H AM94 H1 6.482 0.283 4.613 0.112 0.016 2.471 1 30 CYS HA 1.236
481 H AM94 H1 8.544 2.232 3.968 0.111 0.016 2.471 1 30 CYS HB2 1.236
482 H AM94 H1 7.256 1.857 2.763 0.111 0.016 2.471 1 30 CYS HB3 1.236
483 N AM94 N >NH 7.856 -1.387 2.965 -0.416 0.170 3.250 1 31 GLN N 1.625
484 C AM94 CT >C< 8.584 -2.419 2.260 -0.003 0.109 3.400 1 31 GLN CA 1.700
485 C AM94 C >C=O 7.981 -2.502 0.850 0.597 0.086 3.400 1 31 GLN C 1.700
486 O AM94 O >C=O 6.922 -1.966 0.574 -0.568 0.210 2.960 1 31 GLN O 1.480
487 C AM94 CT >C< 8.486 -3.759 2.969 -0.004 0.109 3.400 1 31 GLN CB 1.700
488 C AM94 CT >C< G 9.140 -3.728 4.334 -0.064 0.109 3.400 1 31 GLN CG 1.700
489 C AM94 C >C=O 8.920 -5.008 5.102 0.695 0.086 3.400 1 31 GLN CD 1.700
490 O AM94 O >C=O 8.000 -5.789 4.917 -0.609 0.210 2.960 1 31 GLN OE1 1.480
491 N AM94 N >NH 9.900 -5.247 6.005 -0.941 0.170 3.250 1 31 GLN NE2 1.625
492 H AM94 pH >NH 6.830 -1.424 2.951 0.272 0.016 1.069 1 31 GLN H 0.535
493 H AM94 H1 9.631 -2.187 2.166 0.085 0.016 2.471 1 31 GLN HA 1.236
494 H AM94 HC 7.421 -4.027 3.078 0.017 0.016 2.650 1 31 GLN HB2 1.325
495 H AM94 HC 8.831 -4.589 2.309 0.017 0.016 2.650 1 31 GLN HB3 1.325
496 H AM94 HC 10.138 -3.325 4.483 0.035 0.016 2.650 1 31 GLN HG2 1.325
497 H AM94 HC 8.606 -2.990 4.979 0.035 0.016 2.650 1 31 GLN HG3 1.325
498 H AM94 pH >NH 9.848 -6.143 6.537 0.425 0.016 1.069 1 31 GLN HE21 0.535
499 H AM94 pH >NH 10.654 -4.533 6.087 0.425 0.016 1.069 1 31 GLN HE22 0.535
500 N AM94 N >NH 8.730 -3.164 -0.043 -0.416 0.170 3.250 1 32 THR N 1.625
501 C AM94 CT >C< 8.261 -3.294 -1.452 -0.039 0.109 3.400 1 32 THR CA 1.700
502 C AM94 C >C=O 7.418 -4.536 -1.561 0.597 0.086 3.400 1 32 THR C 1.700
503 O AM94 O >C=O 7.407 -5.561 -0.892 -0.568 0.210 2.960 1 32 THR O 1.480
504 C AM94 CT >C< G 9.440 -3.275 -2.472 0.365 0.109 3.400 1 32 THR CB 1.700
505 O AM94 OH -OH 10.314 -4.301 -2.118 -0.676 0.210 3.066 1 32 THR OG1 1.533
506 C AM94 CT >C< 10.243 -2.014 -2.334 -0.244 0.109 3.400 1 32 THR CG2 1.700
507 H AM94 pH >NH 9.607 -3.602 0.207 0.272 0.016 1.069 1 32 THR H 0.535
508 H AM94 H1 7.765 -2.384 -1.807 0.101 0.016 2.471 1 32 THR HA 1.236
509 H AM94 H1 9.018 -3.321 -3.497 0.004 0.016 2.471 1 32 THR HB 1.236
510 H AM94 pHO -OH 9.707 -5.089 -2.146 0.410 0.000 0.000 1 32 THR HG1 0.000
511 H AM94 HC 10.690 -1.748 -1.367 0.064 0.016 2.650 1 32 THR HG21 1.325
512 H AM94 HC 10.942 -2.026 -3.187 0.064 0.016 2.650 1 32 THR HG22 1.325
513 H AM94 HC 9.641 -1.139 -2.658 0.064 0.016 2.650 1 32 THR HG23 1.325
514 N AM94 N >NH 6.562 -4.510 -2.577 -0.416 0.170 3.250 1 33 PHE N 1.625
515 C AM94 CT >C< 5.710 -5.603 -2.975 -0.002 0.109 3.400 1 33 PHE CA 1.700
516 C AM94 C >C=O 5.495 -5.414 -4.509 0.597 0.086 3.400 1 33 PHE C 1.700
517 O AM94 O >C=O 5.687 -4.370 -5.064 -0.568 0.210 2.960 1 33 PHE O 1.480
518 C AM94 CT >C< 4.408 -5.657 -2.248 -0.034 0.109 3.400 1 33 PHE CB 1.700
519 C AM94 CA =C< G 3.278 -4.779 -2.670 0.012 0.086 3.400 1 33 PHE CG 1.700
520 C AM94 CA =C< 2.166 -5.250 -3.363 -0.126 0.086 3.400 1 33 PHE CD1 1.700
521 C AM94 CA =C< 3.323 -3.445 -2.291 -0.126 0.086 3.400 1 33 PHE CD2 1.700
522 C AM94 CA =C< 1.134 -4.431 -3.710 -0.170 0.086 3.400 1 33 PHE CE1 1.700
523 C AM94 CA =C< 2.295 -2.560 -2.624 -0.170 0.086 3.400 1 33 PHE CE2 1.700
524 C AM94 CA =C< 1.250 -3.116 -3.351 -0.107 0.086 3.400 1 33 PHE CZ 1.700
525 H AM94 pH >NH 6.534 -3.732 -3.227 0.272 0.016 1.069 1 33 PHE H 0.535
526 H AM94 H1 6.149 -6.555 -2.729 0.098 0.016 2.471 1 33 PHE HA 1.236
527 H AM94 HC 4.017 -6.680 -2.195 0.030 0.016 2.650 1 33 PHE HB2 1.325
528 H AM94 HC 4.631 -5.351 -1.210 0.030 0.016 2.650 1 33 PHE HB3 1.325
529 H AM94 HA 2.173 -6.247 -3.656 0.133 0.015 2.600 1 33 PHE HD1 1.300
530 H AM94 HA 4.148 -3.104 -1.690 0.133 0.015 2.600 1 33 PHE HD2 1.300
531 H AM94 HA 0.297 -4.720 -4.301 0.143 0.015 2.600 1 33 PHE HE1 1.300
532 H AM94 HA 2.273 -1.590 -2.336 0.143 0.015 2.600 1 33 PHE HE2 1.300
533 H AM94 HA 0.423 -2.448 -3.615 0.130 0.015 2.600 1 33 PHE HZ 1.300
534 N AM94 N >NH 4.995 -6.459 -5.098 -0.416 0.170 3.250 1 34 VAL N 1.625
535 C AM94 CT >C< 4.656 -6.496 -6.562 -0.087 0.109 3.400 1 34 VAL CA 1.700
536 C AM94 C >C=O 3.140 -6.238 -6.732 0.597 0.086 3.400 1 34 VAL C 1.700
537 O AM94 O >C=O 2.241 -6.973 -6.269 -0.568 0.210 2.960 1 34 VAL O 1.480
538 C AM94 CT >C< G 5.068 -7.878 -7.145 0.299 0.109 3.400 1 34 VAL CB 1.700
539 C AM94 CT >C< 4.756 -7.798 -8.634 -0.319 0.109 3.400 1 34 VAL CG1 1.700
540 C AM94 CT >C< 6.556 -8.050 -6.943 -0.319 0.109 3.400 1 34 VAL CG2 1.700
541 H AM94 pH >NH 4.875 -7.338 -4.590 0.272 0.016 1.069 1 34 VAL H 0.535
542 H AM94 H1 5.263 -5.735 -7.012 0.097 0.016 2.471 1 34 VAL HA 1.236
543 H AM94 HC 4.534 -8.607 -6.513 -0.030 0.016 2.650 1 34 VAL HB 1.325
544 H AM94 HC 3.777 -7.553 -8.968 0.079 0.016 2.650 1 34 VAL HG11 1.325
545 H AM94 HC 5.390 -6.947 -8.937 0.079 0.016 2.650 1 34 VAL HG12 1.325
546 H AM94 HC 5.210 -8.536 -9.237 0.079 0.016 2.650 1 34 VAL HG13 1.325
547 H AM94 HC 6.853 -7.909 -5.895 0.079 0.016 2.650 1 34 VAL HG21 1.325
548 H AM94 HC 6.812 -9.107 -7.062 0.079 0.016 2.650 1 34 VAL HG22 1.325
549 H AM94 HC 7.265 -7.449 -7.487 0.079 0.016 2.650 1 34 VAL HG23 1.325
550 N AM94 N >NH 2.856 -5.117 -7.364 -0.416 0.170 3.250 1 35 TYR N 1.625
551 C AM94 CT >C< 1.497 -4.693 -7.702 -0.001 0.109 3.400 1 35 TYR CA 1.700
552 C AM94 C >C=O 1.247 -5.174 -9.162 0.597 0.086 3.400 1 35 TYR C 1.700
553 O AM94 O >C=O 2.081 -4.942 -10.044 -0.568 0.210 2.960 1 35 TYR O 1.480
554 C AM94 CT >C< 1.420 -3.147 -7.487 -0.015 0.109 3.400 1 35 TYR CB 1.700
555 C AM94 CA =C< 0.160 -2.497 -8.004 -0.001 0.086 3.400 1 35 TYR CG 1.700
556 C AM94 CA =C< G -1.086 -3.027 -7.697 -0.191 0.086 3.400 1 35 TYR CD1 1.700
557 C AM94 CA =C< 0.253 -1.454 -8.900 -0.191 0.086 3.400 1 35 TYR CD2 1.700
558 C AM94 CA =C< -2.228 -2.470 -8.253 -0.234 0.086 3.400 1 35 TYR CE1 1.700
559 C AM94 CA =C< -0.920 -0.856 -9.418 -0.234 0.086 3.400 1 35 TYR CE2 1.700
560 C AM94 C >C=O -2.122 -1.397 -9.095 0.323 0.086 3.400 1 35 TYR CZ 1.700
561 O AM94 OH -OH -3.237 -0.831 -9.635 -0.558 0.210 3.066 1 35 TYR OH 1.533
562 H AM94 pH >NH 3.562 -4.519 -7.750 0.272 0.016 1.069 1 35 TYR H 0.535
563 H AM94 H1 0.803 -5.048 -6.952 0.088 0.016 2.471 1 35 TYR HA 1.236
564 H AM94 HC 1.379 -3.176 -6.417 0.030 0.016 2.650 1 35 TYR HB2 1.325
565 H AM94 HC 2.360 -2.766 -7.918 0.030 0.016 2.650 1 35 TYR HB3 1.325
566 H AM94 HA -1.192 -3.861 -6.993 0.170 0.015 2.600 1 35 TYR HD1 1.300
567 H AM94 HA 1.215 -1.008 -9.162 0.170 0.015 2.600 1 35 TYR HD2 1.300
568 H AM94 HA -3.228 -2.851 -7.962 0.166 0.015 2.600 1 35 TYR HE1 1.300
569 H AM94 HA -0.791 -0.013 -10.123 0.166 0.015 2.600 1 35 TYR HE2 1.300
570 H AM94 pHO -OH -3.572 0.037 -9.391 0.399 0.000 0.000 1 35 TYR HH 0.000
571 N AM94 N >NH 0.066 -5.728 -9.395 -0.416 0.170 3.250 1 36 GLY N 1.625
572 C AM94 CT >C< G -0.296 -6.266 -10.712 -0.025 0.109 3.400 1 36 GLY CA 1.700
573 C AM94 C >C=O -0.758 -5.264 -11.727 0.597 0.086 3.400 1 36 GLY C 1.700
574 O AM94 O >C=O -0.941 -5.671 -12.874 -0.568 0.210 2.960 1 36 GLY O 1.480
575 H AM94 pH >NH -0.638 -5.942 -8.700 0.272 0.016 1.069 1 36 GLY H 0.535
576 H AM94 H1 0.655 -6.666 -11.080 0.070 0.016 2.471 1 36 GLY HA2 1.236
577 H AM94 H1 -0.857 -7.195 -10.644 0.070 0.016 2.471 1 36 GLY HA3 1.236
578 N AM94 N >NH -0.969 -4.054 -11.360 -0.416 0.170 3.250 1 37 GLY N 1.625
579 C AM94 CT >C< G -1.344 -3.045 -12.294 -0.025 0.109 3.400 1 37 GLY CA 1.700
580 C AM94 C >C=O -2.746 -2.537 -12.376 0.597 0.086 3.400 1 37 GLY C 1.700
581 O AM94 O >C=O -3.013 -1.578 -13.155 -0.568 0.210 2.960 1 37 GLY O 1.480
582 H AM94 pH >NH -0.767 -3.737 -10.387 0.272 0.016 1.069 1 37 GLY H 0.535
583 H AM94 H1 -0.691 -2.195 -12.088 0.070 0.016 2.471 1 37 GLY HA2 1.236
584 H AM94 H1 -1.101 -3.291 -13.346 0.070 0.016 2.471 1 37 GLY HA3 1.236
585 N AM94 N >NH -3.648 -3.145 -11.671 -0.416 0.170 3.250 1 38 CYS N 1.625
586 C AM94 CT >C< G -5.007 -2.582 -11.661 0.021 0.109 3.400 1 38 CYS CA 1.700
587 C AM94 C >C=O -5.601 -2.839 -10.277 0.597 0.086 3.400 1 38 CYS C 1.700
588 O AM94 O >C=O -5.254 -3.810 -9.553 -0.568 0.210 2.960 1 38 CYS O 1.480
589 C AM94 CT >C< -5.945 -3.267 -12.686 -0.123 0.109 3.400 1 38 CYS CB 1.700
590 S AM94 SH -6.245 -5.014 -12.488 -0.312 0.250 3.564 1 38 CYS SG 1.782
591 H AM94 pH >NH -3.471 -3.939 -11.071 0.272 0.016 1.069 1 38 CYS H 0.535
592 H AM94 H1 -4.846 -1.573 -11.974 0.112 0.016 2.471 1 38 CYS HA 1.236
593 H AM94 H1 -6.906 -2.787 -12.602 0.111 0.016 2.471 1 38 CYS HB2 1.236
594 H AM94 H1 -5.533 -3.177 -13.696 0.111 0.016 2.471 1 38 CYS HB3 1.236
595 N AM94 N >NH -6.588 -2.037 -9.957 -0.348 0.170 3.250 1 39 ARG N 1.625
596 C AM94 CT >C< -7.380 -2.144 -8.748 -0.264 0.109 3.400 1 39 ARG CA 1.700
597 C AM94 C >C=O -6.596 -1.995 -7.427 0.734 0.086 3.400 1 39 ARG C 1.700
598 O AM94 O >C=O -6.918 -2.723 -6.499 -0.589 0.210 2.960 1 39 ARG O 1.480
599 C AM94 CT >C< -8.107 -3.480 -8.737 -0.001 0.109 3.400 1 39 ARG CB 1.700
600 C AM94 CT >C< -9.016 -3.493 -9.992 0.039 0.109 3.400 1 39 ARG CG 1.700
601 C AM94 CT >C< G -9.816 -4.781 -9.960 0.049 0.109 3.400 1 39 ARG CD 1.700
602 N AM94 N2 -NH2 -10.455 -4.910 -11.263 -0.530 0.170 3.250 1 39 ARG NE 1.625
603 C AM94 CA =C< -11.365 -5.812 -11.643 0.808 0.086 3.400 1 39 ARG CZ 1.700
604 N AM94 N2 -NH2 -11.803 -6.766 -10.833 -0.863 0.170 3.250 1 39 ARG NH1 1.625
605 N AM94 N2 -NH2 -11.834 -5.757 -12.892 -0.863 0.170 3.250 1 39 ARG NH2 1.625
606 H AM94 pH >NH -6.765 -1.273 -10.532 0.275 0.016 1.069 1 39 ARG H 0.535
607 H AM94 H1 -8.105 -1.325 -8.646 0.156 0.016 2.471 1 39 ARG HA 1.236
608 H AM94 HC -7.511 -4.372 -8.823 0.033 0.016 2.650 1 39 ARG HB2 1.325
609 H AM94 HC -8.781 -3.617 -7.903 0.033 0.016 2.650 1 39 ARG HB3 1.325
610 H AM94 HC -9.649 -2.650 -10.121 0.029 0.016 2.650 1 39 ARG HG2 1.325
611 H AM94 HC -8.461 -3.572 -10.875 0.029 0.016 2.650 1 39 ARG HG3 1.325
612 H AM94 H1 -9.112 -5.587 -9.834 0.069 0.016 2.471 1 39 ARG HD2 1.236
613 H AM94 H1 -10.401 -4.739 -9.100 0.069 0.016 2.471 1 39 ARG HD3 1.236
614 H AM94 pH >NH -10.181 -4.230 -11.977 0.346 0.016 1.069 1 39 ARG HE 0.535
615 H AM94 pH >NH -11.415 -6.772 -9.874 0.448 0.016 1.069 1 39 ARG HH11 0.535
616 H AM94 pH >NH -12.494 -7.424 -11.206 0.448 0.016 1.069 1 39 ARG HH12 0.535
617 H AM94 pH >NH -11.578 -5.113 -13.610 0.448 0.016 1.069 1 39 ARG HH21 0.535
618 H AM94 pH >NH -12.526 -6.460 -13.169 0.448 0.016 1.069 1 39 ARG HH22 0.535
619 N AM94 N >NH -5.710 -1.070 -7.466 -0.416 0.170 3.250 1 40 ALA N 1.625
620 C AM94 CT >C< G -4.903 -0.754 -6.298 0.034 0.109 3.400 1 40 ALA CA 1.700
621 C AM94 C >C=O -5.809 -0.417 -5.119 0.597 0.086 3.400 1 40 ALA C 1.700
622 O AM94 O >C=O -6.923 0.139 -5.228 -0.568 0.210 2.960 1 40 ALA O 1.480
623 C AM94 CT >C< -4.003 0.457 -6.508 -0.183 0.109 3.400 1 40 ALA CB 1.700
624 H AM94 pH >NH -5.450 -0.463 -8.184 0.272 0.016 1.069 1 40 ALA H 0.535
625 H AM94 H1 -4.285 -1.612 -6.115 0.082 0.016 2.471 1 40 ALA HA 1.236
626 H AM94 HC -4.432 1.356 -6.912 0.060 0.016 2.650 1 40 ALA HB1 1.325
627 H AM94 HC -3.543 0.679 -5.517 0.060 0.016 2.650 1 40 ALA HB2 1.325
628 H AM94 HC -3.220 0.073 -7.165 0.060 0.016 2.650 1 40 ALA HB3 1.325
629 N AM94 N >NH -5.318 -0.718 -3.945 -0.348 0.170 3.250 1 41 LYS N 1.625
630 C AM94 CT >C< -5.933 -0.397 -2.618 -0.240 0.109 3.400 1 41 LYS CA 1.700
631 C AM94 C >C=O -5.109 0.758 -2.055 0.734 0.086 3.400 1 41 LYS C 1.700
632 O AM94 O >C=O -4.130 1.294 -2.661 -0.589 0.210 2.960 1 41 LYS O 1.480
633 C AM94 CT >C< -6.145 -1.583 -1.731 -0.009 0.109 3.400 1 41 LYS CB 1.700
634 C AM94 CT >C< G -7.185 -2.574 -2.178 0.019 0.109 3.400 1 41 LYS CG 1.700
635 C AM94 CT >C< -7.317 -3.755 -1.261 -0.048 0.109 3.400 1 41 LYS CD 1.700
636 C AM94 CT >C< -8.189 -4.782 -1.983 -0.014 0.109 3.400 1 41 LYS CE 1.700
637 N AM94 N3 N+H3 -9.588 -4.307 -2.088 -0.385 0.170 3.250 1 41 LYS NZ 1.625
638 H AM94 pH >NH -4.379 -1.088 -3.906 0.275 0.016 1.069 1 41 LYS H 0.535
639 H AM94 H1 -6.859 -0.003 -3.027 0.143 0.016 2.471 1 41 LYS HA 1.236
640 H AM94 HC -5.105 -1.877 -1.624 0.036 0.016 2.650 1 41 LYS HB2 1.325
641 H AM94 HC -6.345 -1.309 -0.672 0.036 0.016 2.650 1 41 LYS HB3 1.325
642 H AM94 HC -8.197 -2.111 -2.335 0.010 0.016 2.650 1 41 LYS HG2 1.325
643 H AM94 HC -6.885 -2.923 -3.193 0.010 0.016 2.650 1 41 LYS HG3 1.325
644 H AM94 HC -6.401 -4.374 -1.161 0.062 0.016 2.650 1 41 LYS HD2 1.325
645 H AM94 HC -7.692 -3.696 -0.242 0.062 0.016 2.650 1 41 LYS HD3 1.325
646 H AM94 HP MNH+ -7.880 -4.765 -3.039 0.113 0.016 1.960 1 41 LYS HE2 0.980
647 H AM94 HP MNH+ -8.136 -5.788 -1.619 0.113 0.016 1.960 1 41 LYS HE3 0.980
648 H AM94 pH >NH -9.704 -3.283 -2.032 0.340 0.016 1.069 1 41 LYS HZ1 0.535
649 H AM94 pH >NH -9.923 -4.638 -3.040 0.340 0.016 1.069 1 41 LYS HZ2 0.535
650 H AM94 pH >NH -10.249 -4.863 -1.525 0.340 0.016 1.069 1 41 LYS HZ3 0.535
651 N AM94 N >NH -5.450 1.261 -0.860 -0.348 0.170 3.250 1 42 ARG N 1.625
652 C AM94 CT >C< -4.839 2.468 -0.315 -0.264 0.109 3.400 1 42 ARG CA 1.700
653 C AM94 C >C=O -3.408 2.239 0.210 0.734 0.086 3.400 1 42 ARG C 1.700
654 O AM94 O >C=O -2.664 3.195 0.073 -0.589 0.210 2.960 1 42 ARG O 1.480
655 C AM94 CT >C< -5.716 3.116 0.715 -0.001 0.109 3.400 1 42 ARG CB 1.700
656 C AM94 CT >C< -6.966 3.752 0.200 0.039 0.109 3.400 1 42 ARG CG 1.700
657 C AM94 CT >C< G -7.999 4.290 1.123 0.049 0.109 3.400 1 42 ARG CD 1.700
658 N AM94 N2 -NH2 -8.658 3.079 1.575 -0.530 0.170 3.250 1 42 ARG NE 1.625
659 C AM94 CA =C< -9.448 3.042 2.683 0.808 0.086 3.400 1 42 ARG CZ 1.700
660 N AM94 N2 -NH2 -9.727 4.142 3.407 -0.863 0.170 3.250 1 42 ARG NH1 1.625
661 N AM94 N2 -NH2 -10.011 1.882 3.065 -0.863 0.170 3.250 1 42 ARG NH2 1.625
662 H AM94 pH >NH -6.250 0.861 -0.409 0.275 0.016 1.069 1 42 ARG H 0.535
663 H AM94 H1 -4.723 3.194 -1.157 0.156 0.016 2.471 1 42 ARG HA 1.236
664 H AM94 HC -5.960 2.371 1.498 0.033 0.016 2.650 1 42 ARG HB2 1.325
665 H AM94 HC -5.119 3.742 1.379 0.033 0.016 2.650 1 42 ARG HB3 1.325
666 H AM94 HC -6.866 4.444 -0.646 0.029 0.016 2.650 1 42 ARG HG2 1.325
667 H AM94 HC -7.475 3.047 -0.439 0.029 0.016 2.650 1 42 ARG HG3 1.325
668 H AM94 H1 -7.399 4.708 1.960 0.069 0.016 2.471 1 42 ARG HD2 1.236
669 H AM94 H1 -8.547 5.074 0.694 0.069 0.016 2.471 1 42 ARG HD3 1.236
670 H AM94 pH >NH -8.526 2.224 1.094 0.346 0.016 1.069 1 42 ARG HE 0.535
671 H AM94 pH >NH -10.335 3.982 4.234 0.448 0.016 1.069 1 42 ARG HH11 0.535
672 H AM94 pH >NH -9.340 5.068 3.222 0.448 0.016 1.069 1 42 ARG HH12 0.535
673 H AM94 pH >NH -9.916 0.980 2.621 0.448 0.016 1.069 1 42 ARG HH21 0.535
674 H AM94 pH >NH -10.593 1.882 3.909 0.448 0.016 1.069 1 42 ARG HH22 0.535
675 N AM94 N >NH -3.095 1.083 0.685 -0.416 0.170 3.250 1 43 ASN N 1.625
676 C AM94 CT >C< -1.720 0.854 1.239 0.014 0.109 3.400 1 43 ASN CA 1.700
677 C AM94 C >C=O -0.833 0.362 0.072 0.597 0.086 3.400 1 43 ASN C 1.700
678 O AM94 O >C=O -0.465 -0.815 -0.067 -0.568 0.210 2.960 1 43 ASN O 1.480
679 C AM94 CT >C< G -1.879 -0.208 2.321 -0.204 0.109 3.400 1 43 ASN CB 1.700
680 C AM94 C >C=O -0.572 -0.330 3.104 0.713 0.086 3.400 1 43 ASN CG 1.700
681 O AM94 O >C=O 0.367 0.460 2.971 -0.593 0.210 2.960 1 43 ASN OD1 1.480
682 N AM94 N >NH -0.511 -1.320 3.927 -0.919 0.170 3.250 1 43 ASN ND2 1.625
683 H AM94 pH >NH -3.772 0.352 0.754 0.272 0.016 1.069 1 43 ASN H 0.535
684 H AM94 H1 -1.455 1.823 1.605 0.105 0.016 2.471 1 43 ASN HA 1.236
685 H AM94 HC -2.721 0.067 2.980 0.080 0.016 2.650 1 43 ASN HB2 1.325
686 H AM94 HC -2.277 -1.133 1.835 0.080 0.016 2.650 1 43 ASN HB3 1.325
687 H AM94 pH >NH -1.371 -1.954 3.910 0.420 0.016 1.069 1 43 ASN HD21 0.535
688 H AM94 pH >NH 0.251 -1.628 4.537 0.420 0.016 1.069 1 43 ASN HD22 0.535
689 N AM94 N >NH -0.597 1.306 -0.752 -0.416 0.170 3.250 1 44 ASN N 1.625
690 C AM94 CT >C< 0.127 1.166 -2.059 0.014 0.109 3.400 1 44 ASN CA 1.700
691 C AM94 C >C=O 0.608 2.571 -2.384 0.597 0.086 3.400 1 44 ASN C 1.700
692 O AM94 O >C=O -0.184 3.462 -2.630 -0.568 0.210 2.960 1 44 ASN O 1.480
693 C AM94 CT >C< G -0.814 0.529 -3.069 -0.204 0.109 3.400 1 44 ASN CB 1.700
694 C AM94 C >C=O -0.251 0.376 -4.515 0.713 0.086 3.400 1 44 ASN CG 1.700
695 O AM94 O >C=O 0.641 1.098 -4.916 -0.593 0.210 2.960 1 44 ASN OD1 1.480
696 N AM94 N >NH -0.848 -0.543 -5.230 -0.919 0.170 3.250 1 44 ASN ND2 1.625
697 H AM94 pH >NH -0.911 2.256 -0.767 0.272 0.016 1.069 1 44 ASN H 0.535
698 H AM94 H1 0.870 0.466 -1.898 0.105 0.016 2.471 1 44 ASN HA 1.236
699 H AM94 HC -1.241 -0.414 -2.853 0.080 0.016 2.650 1 44 ASN HB2 1.325
700 H AM94 HC -1.659 1.185 -3.235 0.080 0.016 2.650 1 44 ASN HB3 1.325
701 H AM94 pH >NH -0.500 -0.665 -6.204 0.420 0.016 1.069 1 44 ASN HD21 0.535
702 H AM94 pH >NH -1.594 -1.116 -4.846 0.420 0.016 1.069 1 44 ASN HD22 0.535
703 N AM94 N >NH 1.935 2.698 -2.390 -0.416 0.170 3.250 1 45 PHE N 1.625
704 C AM94 CT >C< 2.571 3.977 -2.579 -0.002 0.109 3.400 1 45 PHE CA 1.700
705 C AM94 C >C=O 3.719 3.845 -3.620 0.597 0.086 3.400 1 45 PHE C 1.700
706 O AM94 O >C=O 4.373 2.824 -3.715 -0.568 0.210 2.960 1 45 PHE O 1.480
707 C AM94 CT >C< 3.230 4.387 -1.219 -0.034 0.109 3.400 1 45 PHE CB 1.700
708 C AM94 CA =C< G 2.294 4.488 -0.068 0.012 0.086 3.400 1 45 PHE CG 1.700
709 C AM94 CA =C< 2.034 3.405 0.754 -0.126 0.086 3.400 1 45 PHE CD1 1.700
710 C AM94 CA =C< 1.621 5.685 0.074 -0.126 0.086 3.400 1 45 PHE CD2 1.700
711 C AM94 CA =C< 1.137 3.504 1.805 -0.170 0.086 3.400 1 45 PHE CE1 1.700
712 C AM94 CA =C< 0.694 5.809 1.131 -0.170 0.086 3.400 1 45 PHE CE2 1.700
713 C AM94 CA =C< 0.484 4.704 1.956 -0.107 0.086 3.400 1 45 PHE CZ 1.700
714 H AM94 pH >NH 2.567 1.950 -2.123 0.272 0.016 1.069 1 45 PHE H 0.535
715 H AM94 H1 1.900 4.784 -2.728 0.098 0.016 2.471 1 45 PHE HA 1.236
716 H AM94 HC 3.792 3.458 -1.092 0.030 0.016 2.650 1 45 PHE HB2 1.325
717 H AM94 HC 3.937 5.185 -1.347 0.030 0.016 2.650 1 45 PHE HB3 1.325
718 H AM94 HA 2.531 2.519 0.568 0.133 0.015 2.600 1 45 PHE HD1 1.300
719 H AM94 HA 1.847 6.532 -0.540 0.133 0.015 2.600 1 45 PHE HD2 1.300
720 H AM94 HA 0.913 2.710 2.451 0.143 0.015 2.600 1 45 PHE HE1 1.300
721 H AM94 HA 0.235 6.693 1.339 0.143 0.015 2.600 1 45 PHE HE2 1.300
722 H AM94 HA -0.192 4.788 2.777 0.130 0.015 2.600 1 45 PHE HZ 1.300
723 N AM94 N >NH 3.932 4.992 -4.228 -0.348 0.170 3.250 1 46 LYS N 1.625
724 C AM94 CT >C< 5.006 5.035 -5.251 -0.240 0.109 3.400 1 46 LYS CA 1.700
725 C AM94 C >C=O 6.345 5.353 -4.679 0.734 0.086 3.400 1 46 LYS C 1.700
726 O AM94 O >C=O 7.337 5.077 -5.378 -0.589 0.210 2.960 1 46 LYS O 1.480
727 C AM94 CT >C< 4.698 5.917 -6.460 -0.009 0.109 3.400 1 46 LYS CB 1.700
728 C AM94 CT >C< G 3.529 5.394 -7.307 0.019 0.109 3.400 1 46 LYS CG 1.700
729 C AM94 CT >C< 3.225 6.368 -8.467 -0.048 0.109 3.400 1 46 LYS CD 1.700
730 C AM94 CT >C< 1.787 6.059 -8.799 -0.014 0.109 3.400 1 46 LYS CE 1.700
731 N AM94 N3 N+H3 1.245 6.823 -9.934 -0.385 0.170 3.250 1 46 LYS NZ 1.625
732 H AM94 pH >NH 3.346 5.807 -4.048 0.275 0.016 1.069 1 46 LYS H 0.535
733 H AM94 H1 5.088 4.023 -5.587 0.143 0.016 2.471 1 46 LYS HA 1.236
734 H AM94 HC 4.416 6.897 -6.033 0.036 0.016 2.650 1 46 LYS HB2 1.325
735 H AM94 HC 5.545 5.962 -7.131 0.036 0.016 2.650 1 46 LYS HB3 1.325
736 H AM94 HC 3.707 4.433 -7.776 0.010 0.016 2.650 1 46 LYS HG2 1.325
737 H AM94 HC 2.597 5.413 -6.759 0.010 0.016 2.650 1 46 LYS HG3 1.325
738 H AM94 HC 3.060 7.356 -7.963 0.062 0.016 2.650 1 46 LYS HD2 1.325
739 H AM94 HC 4.015 6.535 -9.151 0.062 0.016 2.650 1 46 LYS HD3 1.325
740 H AM94 HP MNH+ 1.693 4.980 -8.953 0.113 0.016 1.960 1 46 LYS HE2 0.980
741 H AM94 HP MNH+ 1.185 6.287 -7.905 0.113 0.016 1.960 1 46 LYS HE3 0.980
742 H AM94 pH >NH 1.911 6.573 -10.695 0.340 0.016 1.069 1 46 LYS HZ1 0.535
743 H AM94 pH >NH 0.229 6.638 -10.125 0.340 0.016 1.069 1 46 LYS HZ2 0.535
744 H AM94 pH >NH 1.222 7.843 -9.730 0.340 0.016 1.069 1 46 LYS HZ3 0.535
745 N AM94 N >NH 6.369 5.891 -3.462 -0.416 0.170 3.250 1 47 SER N 1.625
746 C AM94 CT >C< 7.661 6.195 -2.854 -0.025 0.109 3.400 1 47 SER CA 1.700
747 C AM94 C >C=O 7.598 5.861 -1.355 0.597 0.086 3.400 1 47 SER C 1.700
748 O AM94 O >C=O 6.513 5.903 -0.736 -0.568 0.210 2.960 1 47 SER O 1.480
749 C AM94 CT >C< G 8.085 7.663 -2.952 0.212 0.109 3.400 1 47 SER CB 1.700
750 O AM94 OH -OH 7.195 8.417 -2.193 -0.655 0.210 3.066 1 47 SER OG 1.533
751 H AM94 pH >NH 5.509 6.083 -2.954 0.272 0.016 1.069 1 47 SER H 0.535
752 H AM94 H1 8.479 5.640 -3.278 0.084 0.016 2.471 1 47 SER HA 1.236
753 H AM94 H1 9.059 7.758 -2.443 0.035 0.016 2.471 1 47 SER HB2 1.236
754 H AM94 H1 8.139 8.142 -3.938 0.035 0.016 2.471 1 47 SER HB3 1.236
755 H AM94 pHO -OH 6.914 9.221 -2.589 0.428 0.000 0.000 1 47 SER HG 0.000
756 N AM94 N >NH 8.767 5.530 -0.900 -0.416 0.170 3.250 1 48 ALA N 1.625
757 C AM94 CT >C< G 8.923 5.246 0.564 0.034 0.109 3.400 1 48 ALA CA 1.700
758 C AM94 C >C=O 8.604 6.443 1.463 0.597 0.086 3.400 1 48 ALA C 1.700
759 O AM94 O >C=O 8.069 6.303 2.586 -0.568 0.210 2.960 1 48 ALA O 1.480
760 C AM94 CT >C< 10.300 4.690 0.851 -0.183 0.109 3.400 1 48 ALA CB 1.700
761 H AM94 pH >NH 9.597 5.469 -1.422 0.272 0.016 1.069 1 48 ALA H 0.535
762 H AM94 H1 8.023 4.666 0.682 0.082 0.016 2.471 1 48 ALA HA 1.236
763 H AM94 HC 11.104 5.342 0.520 0.060 0.016 2.650 1 48 ALA HB1 1.325
764 H AM94 HC 10.381 4.427 1.911 0.060 0.016 2.650 1 48 ALA HB2 1.325
765 H AM94 HC 10.394 3.759 0.294 0.060 0.016 2.650 1 48 ALA HB3 1.325
766 N AM94 N >NH 8.877 7.649 0.990 -0.516 0.170 3.250 1 49 GLU N 1.625
767 C AM94 CT >C< 8.608 8.853 1.712 0.040 0.109 3.400 1 49 GLU CA 1.700
768 C AM94 C >C=O 7.100 9.037 1.854 0.537 0.086 3.400 1 49 GLU C 1.700
769 O AM94 O >C=O 6.673 9.368 2.971 -0.582 0.210 2.960 1 49 GLU O 1.480
770 C AM94 CT >C< G 9.309 9.946 0.868 0.056 0.109 3.400 1 49 GLU CB 1.700
771 C AM94 CT >C< 10.705 9.546 0.288 0.014 0.109 3.400 1 49 GLU CG 1.700
772 C AM94 C >C=O 11.078 8.550 -0.787 0.805 0.086 3.400 1 49 GLU CD 1.700
773 O AM94 O2 11.414 7.362 -0.888 -0.819 0.210 2.960 1 49 GLU OE1 1.480
774 O AM94 O2 11.207 8.802 -2.015 -0.819 0.210 2.960 1 49 GLU OE2 1.480
775 H AM94 pH >NH 9.280 7.762 0.098 0.294 0.016 1.069 1 49 GLU H 0.535
776 H AM94 H1 8.926 9.049 2.710 0.111 0.016 2.471 1 49 GLU HA 1.236
777 H AM94 HC 8.744 9.769 -0.097 -0.017 0.016 2.650 1 49 GLU HB2 1.325
778 H AM94 HC 8.838 10.882 1.059 -0.017 0.016 2.650 1 49 GLU HB3 1.325
779 H AM94 HC 11.233 10.442 0.014 -0.043 0.016 2.650 1 49 GLU HG2 1.325
780 H AM94 HC 11.147 9.078 1.152 -0.043 0.016 2.650 1 49 GLU HG3 1.325
781 N AM94 N >NH 6.336 8.852 0.790 -0.516 0.170 3.250 1 50 ASP N 1.625
782 C AM94 CT >C< 4.913 9.045 0.921 0.038 0.109 3.400 1 50 ASP CA 1.700
783 C AM94 C >C=O 4.359 7.969 1.865 0.537 0.086 3.400 1 50 ASP C 1.700
784 O AM94 O >C=O 3.472 8.263 2.630 -0.582 0.210 2.960 1 50 ASP O 1.480
785 C AM94 CT >C< G 4.173 8.555 -0.277 -0.030 0.109 3.400 1 50 ASP CB 1.700
786 C AM94 C >C=O 3.568 9.488 -1.254 0.799 0.086 3.400 1 50 ASP CG 1.700
787 O AM94 O2 4.460 10.226 -1.672 -0.801 0.210 2.960 1 50 ASP OD1 1.480
788 O AM94 O2 2.355 9.188 -1.343 -0.801 0.210 2.960 1 50 ASP OD2 1.480
789 H AM94 pH >NH 6.721 8.578 -0.074 0.294 0.016 1.069 1 50 ASP H 0.535
790 H AM94 H1 4.614 10.031 1.177 0.088 0.016 2.471 1 50 ASP HA 1.236
791 H AM94 HC 4.671 7.786 -0.861 -0.012 0.016 2.650 1 50 ASP HB2 1.325
792 H AM94 HC 3.343 7.868 0.015 -0.012 0.016 2.650 1 50 ASP HB3 1.325
793 N AM94 N >NH 4.862 6.749 1.764 -0.416 0.170 3.250 1 51 CYS N 1.625
794 C AM94 CT >C< G 4.418 5.660 2.596 0.021 0.109 3.400 1 51 CYS CA 1.700
795 C AM94 C >C=O 4.603 5.992 4.087 0.597 0.086 3.400 1 51 CYS C 1.700
796 O AM94 O >C=O 3.712 5.883 4.929 -0.568 0.210 2.960 1 51 CYS O 1.480
797 C AM94 CT >C< 5.144 4.387 2.172 -0.123 0.109 3.400 1 51 CYS CB 1.700
798 S AM94 SH 4.735 2.918 3.167 -0.312 0.250 3.564 1 51 CYS SG 1.782
799 H AM94 pH >NH 5.609 6.551 1.127 0.272 0.016 1.069 1 51 CYS H 0.535
800 H AM94 H1 3.376 5.499 2.372 0.112 0.016 2.471 1 51 CYS HA 1.236
801 H AM94 H1 4.893 4.075 1.189 0.111 0.016 2.471 1 51 CYS HB2 1.236
802 H AM94 H1 6.217 4.523 2.127 0.111 0.016 2.471 1 51 CYS HB3 1.236
803 N AM94 N >NH 5.850 6.388 4.341 -0.416 0.170 3.250 1 52 MET N 1.625
804 C AM94 CT >C< 6.245 6.728 5.721 -0.024 0.109 3.400 1 52 MET CA 1.700
805 C AM94 C >C=O 5.496 7.952 6.247 0.597 0.086 3.400 1 52 MET C 1.700
806 O AM94 O >C=O 5.018 7.917 7.403 -0.568 0.210 2.960 1 52 MET O 1.480
807 C AM94 CT >C< 7.772 6.881 5.892 0.034 0.109 3.400 1 52 MET CB 1.700
808 C AM94 CT >C< G 8.437 5.520 5.876 0.002 0.109 3.400 1 52 MET CG 1.700
809 S AM94 S -S- 8.098 4.323 7.189 -0.274 0.250 3.564 1 52 MET SD 1.782
810 C AM94 CT >C< 8.926 5.115 8.575 -0.054 0.109 3.400 1 52 MET CE 1.700
811 H AM94 pH >NH 6.575 6.437 3.682 0.272 0.016 1.069 1 52 MET H 0.535
812 H AM94 H1 6.022 5.929 6.419 0.088 0.016 2.471 1 52 MET HA 1.236
813 H AM94 HC 8.145 7.674 5.268 0.024 0.016 2.650 1 52 MET HB2 1.325
814 H AM94 HC 7.769 7.188 6.949 0.024 0.016 2.650 1 52 MET HB3 1.325
815 H AM94 H1 7.994 4.935 5.046 0.044 0.016 2.471 1 52 MET HG2 1.236
816 H AM94 H1 9.510 5.540 5.727 0.044 0.016 2.471 1 52 MET HG3 1.236
817 H AM94 H1 8.452 6.088 8.657 0.068 0.016 2.471 1 52 MET HE1 1.236
818 H AM94 H1 8.446 4.678 9.484 0.068 0.016 2.471 1 52 MET HE2 1.236
819 H AM94 H1 9.951 4.914 8.603 0.068 0.016 2.471 1 52 MET HE3 1.236
820 N AM94 N >NH 5.358 8.952 5.450 -0.348 0.170 3.250 1 53 ARG N 1.625
821 C AM94 CT >C< 4.602 10.154 5.798 -0.264 0.109 3.400 1 53 ARG CA 1.700
822 C AM94 C >C=O 3.133 9.851 6.101 0.734 0.086 3.400 1 53 ARG C 1.700
823 O AM94 O >C=O 2.551 10.493 6.999 -0.589 0.210 2.960 1 53 ARG O 1.480
824 C AM94 CT >C< 4.572 11.102 4.592 -0.001 0.109 3.400 1 53 ARG CB 1.700
825 C AM94 CT >C< 4.011 12.470 4.899 0.039 0.109 3.400 1 53 ARG CG 1.700
826 C AM94 CT >C< G 4.839 13.510 4.195 0.049 0.109 3.400 1 53 ARG CD 1.700
827 N AM94 N2 -NH2 4.862 13.110 2.815 -0.530 0.170 3.250 1 53 ARG NE 1.625
828 C AM94 CA =C< 5.934 13.384 2.082 0.808 0.086 3.400 1 53 ARG CZ 1.700
829 N AM94 N2 -NH2 6.991 13.997 2.581 -0.863 0.170 3.250 1 53 ARG NH1 1.625
830 N AM94 N2 -NH2 5.961 12.994 0.837 -0.863 0.170 3.250 1 53 ARG NH2 1.625
831 H AM94 pH >NH 5.758 8.987 4.543 0.275 0.016 1.069 1 53 ARG H 0.535
832 H AM94 H1 5.100 10.594 6.645 0.156 0.016 2.471 1 53 ARG HA 1.236
833 H AM94 HC 5.644 11.196 4.392 0.033 0.016 2.650 1 53 ARG HB2 1.325
834 H AM94 HC 4.077 10.574 3.787 0.033 0.016 2.650 1 53 ARG HB3 1.325
835 H AM94 HC 3.026 12.777 4.971 0.029 0.016 2.650 1 53 ARG HG2 1.325
836 H AM94 HC 4.405 12.623 5.928 0.029 0.016 2.650 1 53 ARG HG3 1.325
837 H AM94 H1 4.396 14.423 4.452 0.069 0.016 2.471 1 53 ARG HD2 1.236
838 H AM94 H1 5.823 13.529 4.613 0.069 0.016 2.471 1 53 ARG HD3 1.236
839 H AM94 pH >NH 4.084 12.612 2.348 0.346 0.016 1.069 1 53 ARG HE 0.535
840 H AM94 pH >NH 7.766 14.120 1.897 0.448 0.016 1.069 1 53 ARG HH11 0.535
841 H AM94 pH >NH 7.011 14.312 3.563 0.448 0.016 1.069 1 53 ARG HH12 0.535
842 H AM94 pH >NH 5.173 12.513 0.427 0.448 0.016 1.069 1 53 ARG HH21 0.535
843 H AM94 pH >NH 6.814 13.227 0.315 0.448 0.016 1.069 1 53 ARG HH22 0.535
844 N AM94 N >NH 2.508 8.909 5.389 -0.416 0.170 3.250 1 54 THR N 1.625
845 C AM94 CT >C< 1.120 8.582 5.628 -0.039 0.109 3.400 1 54 THR CA 1.700
846 C AM94 C >C=O 0.850 7.618 6.786 0.597 0.086 3.400 1 54 THR C 1.700
847 O AM94 O >C=O -0.153 7.775 7.539 -0.568 0.210 2.960 1 54 THR O 1.480
848 C AM94 CT >C< G 0.542 7.985 4.306 0.365 0.109 3.400 1 54 THR CB 1.700
849 O AM94 OH -OH 0.729 8.941 3.260 -0.676 0.210 3.066 1 54 THR OG1 1.533
850 C AM94 CT >C< -0.926 7.529 4.460 -0.244 0.109 3.400 1 54 THR CG2 1.700
851 H AM94 pH >NH 3.062 8.429 4.701 0.272 0.016 1.069 1 54 THR H 0.535
852 H AM94 H1 0.474 9.437 5.848 0.101 0.016 2.471 1 54 THR HA 1.236
853 H AM94 H1 1.147 7.097 4.006 0.004 0.016 2.471 1 54 THR HB 1.236
854 H AM94 pHO -OH 1.674 9.015 2.994 0.410 0.000 0.000 1 54 THR HG1 0.000
855 H AM94 HC -1.427 8.207 5.196 0.064 0.016 2.650 1 54 THR HG21 1.325
856 H AM94 HC -1.391 7.426 3.498 0.064 0.016 2.650 1 54 THR HG22 1.325
857 H AM94 HC -0.876 6.627 5.056 0.064 0.016 2.650 1 54 THR HG23 1.325
858 N AM94 N >NH 1.694 6.585 6.879 -0.416 0.170 3.250 1 55 CYS N 1.625
859 C AM94 CT >C< G 1.495 5.529 7.820 0.021 0.109 3.400 1 55 CYS CA 1.700
860 C AM94 C >C=O 2.484 5.339 8.955 0.597 0.086 3.400 1 55 CYS C 1.700
861 O AM94 O >C=O 2.085 4.624 9.832 -0.568 0.210 2.960 1 55 CYS O 1.480
862 C AM94 CT >C< 1.416 4.206 7.051 -0.123 0.109 3.400 1 55 CYS CB 1.700
863 S AM94 SH 0.039 3.975 5.915 -0.312 0.250 3.564 1 55 CYS SG 1.782
864 H AM94 pH >NH 2.478 6.470 6.271 0.272 0.016 1.069 1 55 CYS H 0.535
865 H AM94 H1 0.560 5.713 8.334 0.112 0.016 2.471 1 55 CYS HA 1.236
866 H AM94 H1 2.314 4.020 6.494 0.111 0.016 2.471 1 55 CYS HB2 1.236
867 H AM94 H1 1.454 3.447 7.848 0.111 0.016 2.471 1 55 CYS HB3 1.236
868 N AM94 N >NH 3.608 5.935 8.833 -0.416 0.170 3.250 1 56 GLY N 1.625
869 C AM94 CT >C< G 4.525 5.613 9.940 -0.025 0.109 3.400 1 56 GLY CA 1.700
870 C AM94 C >C=O 4.501 6.450 11.223 0.597 0.086 3.400 1 56 GLY C 1.700
871 O AM94 O >C=O 3.656 7.254 11.557 -0.568 0.210 2.960 1 56 GLY O 1.480
872 H AM94 pH >NH 3.870 6.482 8.056 0.272 0.016 1.069 1 56 GLY H 0.535
873 H AM94 H1 4.048 4.680 10.296 0.070 0.016 2.471 1 56 GLY HA2 1.236
874 H AM94 H1 5.520 5.280 9.687 0.070 0.016 2.471 1 56 GLY HA3 1.236
875 N AM94 N >NH 5.570 6.160 11.936 -0.416 0.170 3.250 1 57 GLY N 1.625
876 C AM94 CT >C< G 6.171 6.611 13.210 -0.025 0.109 3.400 1 57 GLY CA 1.700
877 C AM94 C >C=O 7.666 6.144 13.282 0.597 0.086 3.400 1 57 GLY C 1.700
878 O AM94 O >C=O 8.575 6.098 12.377 -0.568 0.210 2.960 1 57 GLY O 1.480
879 H AM94 pH >NH 6.222 5.446 11.532 0.272 0.016 1.069 1 57 GLY H 0.535
880 H AM94 H1 6.194 7.640 13.424 0.070 0.016 2.471 1 57 GLY HA2 1.236
881 H AM94 H1 5.673 6.103 14.040 0.070 0.016 2.471 1 57 GLY HA3 1.236
882 N AM94 N >NH 7.966 5.684 14.528 -0.416 0.170 3.250 1 58 ALA N 1.625
883 C AM94 CT >C< G 9.375 5.160 14.617 0.034 0.109 3.400 1 58 ALA CA 1.700
884 C AM94 C >C=O 9.173 3.801 15.306 0.597 0.086 3.400 1 58 ALA C 1.700
885 O AM94 O2 8.735 3.760 16.487 -0.819 0.210 2.960 1 58 ALA OE1 1.480
886 C AM94 CT >C< 10.256 6.305 15.013 -0.183 0.109 3.400 1 58 ALA CB 1.700
887 O AM94 O2 9.409 2.790 14.596 -0.819 0.210 2.960 1 58 ALA OE2 1.480
888 H AM94 pH >NH 7.345 5.626 15.320 0.272 0.016 1.069 1 58 ALA H 0.535
889 H AM94 H1 9.506 4.895 13.547 0.082 0.016 2.471 1 58 ALA HA 1.236
890 H AM94 HC 9.756 7.254 14.961 0.060 0.016 2.650 1 58 ALA HB1 1.325
891 H AM94 HC 10.565 6.146 16.049 0.060 0.016 2.650 1 58 ALA HB2 1.325
892 H AM94 HC 11.190 6.308 14.449 0.060 0.016 2.650 1 58 ALA HB3 1.325
Center of mass: 1.48363 -0.45882 0.09496 Mass= 6517.60107 a.m.u.
Dipole moment components: -20.8278 -29.3562 -48.1603 absolute value= 60.1249 A*electron Total charge= 4.4873 electron
Solute groups (residues):
from to charge radius from to charge radius from to charge radius
1 ARG 1 - 26 1.71680* 5.21 2 PRO 27 - 40 0.00000 3.25 3 ASP 41 - 52 -1.00000 3.33
4 PHE 53 - 72 0.00000 3.87 5 CYS 73 - 82 -0.19330* 2.83 6 LEU 83 - 101 -0.00000 3.46
7 GLU 102 - 116 -1.00000 3.52 8 PRO 117 - 130 0.00000 3.35 9 PRO 131 - 144 0.00000 3.34
10 TYR 145 - 165 0.00000 5.02 11 THR 166 - 179 -0.00000 3.25 12 GLY 180 - 186 -0.00000 2.42
13 PRO 187 - 200 0.00000 3.20 14 CYS 201 - 210 -0.19330* 2.74 15 LYS 211 - 232 1.00000 4.59
16 ALA 233 - 242 0.00000 2.44 17 ARG 243 - 266 1.00000 5.00 18 ILE 267 - 285 0.00000 3.46
19 ILE 286 - 304 0.00000 3.60 20 ARG 305 - 328 1.00000 5.47 21 TYR 329 - 349 0.00000 5.41
22 PHE 350 - 369 0.00000 3.84 23 TYR 370 - 390 0.00000 5.00 24 ASN 391 - 404 0.00000 3.35
25 ALA 405 - 414 0.00000 2.36 26 LYS 415 - 436 1.00000 4.26 27 ALA 437 - 446 0.00000 2.42
28 GLY 447 - 453 -0.00000 2.41 29 LEU 454 - 472 -0.00000 3.44 30 CYS 473 - 482 -0.19330* 2.68
31 GLN 483 - 499 0.00000 4.71 32 THR 500 - 513 -0.00000 3.44 33 PHE 514 - 533 0.00000 3.80
34 VAL 534 - 549 -0.00000 3.09 35 TYR 550 - 570 0.00000 4.88 36 GLY 571 - 577 -0.00000 2.33
37 GLY 578 - 584 -0.00000 2.38 38 CYS 585 - 594 -0.19330* 2.85 39 ARG 595 - 618 1.00000 4.96
40 ALA 619 - 628 0.00000 2.45 41 LYS 629 - 650 1.00000 4.95 42 ARG 651 - 674 1.00000 5.55
43 ASN 675 - 688 0.00000 3.39 44 ASN 689 - 702 0.00000 3.37 45 PHE 703 - 722 0.00000 4.52
46 LYS 723 - 744 1.00000 4.51 47 SER 745 - 755 0.00000 3.24 48 ALA 756 - 765 0.00000 2.44
49 GLU 766 - 780 -1.00000 3.77 50 ASP 781 - 792 -1.00000 3.00 51 CYS 793 - 802 -0.19330* 2.82
52 MET 803 - 819 0.00000 4.45 53 ARG 820 - 843 1.00000 4.76 54 THR 844 - 857 -0.00000 3.31
55 CYS 858 - 867 -0.19330* 2.86 56 GLY 868 - 874 -0.00000 2.46 57 GLY 875 - 881 -0.00000 2.60
58 ALA 882 - 892 -1.06970* 2.42
Number of rings in the solute molecule= 15
Number of C - H bonds= 324
Number of C - C bonds= 227
Number of N - H bonds= 106
Number of N - C bonds= 151
Number of O - H bonds= 8
Number of O - C bonds= 79
Number of S - C bonds= 8
Number of S - S bonds= 3
Total number of bonds= 906
The number of H atoms in the solute= 438
The number of C atoms in the solute= 284
The number of N atoms in the solute= 84
The number of O atoms in the solute= 79
The number of S atoms in the solute= 7
NSLV: Number of solvents= 10 Number of atoms= 932
SLVA: at PF atno x y z charge epsilon sigma
1 O 8 C 0.000000 0.000000 0.000000 0.000000 0.15504 3.15358 HOH O
2 H 1 0.585882 0.000000 0.756950 0.520000 0.00000 0.00000 HOH H1
3 H 1 0.585882 0.000000 -0.756950 0.520000 0.00000 0.00000 HOH H2
4 LP 89 0.150000 0.000000 0.000000 -1.040000 0.00000 0.00000 HOH LP
Center of mass: 0.06556 0.00000 0.00000 Mass= 18.01535 a.m.u.
Dipole moment components: 0.4533 0.0000 0.0000 absolute value= 0.4533 A*electron Total charge= 0.0000 electron
Maximum radius of the solute= 20.349 A for atom 229
=== Parameters for Kollman et al. library (AMBER94) ===
pfl atnam fcg rmin c6 c12 sigma epsilon fs rad
1 C C >C=O 1.9080 531.102722 819971.125000 3.3997 0.08600 5.30
2 C* C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 5.30
3 C2 C2 >CH2 1.9250 781.583801 1272652.625000 3.4300 0.12000 5.30
4 C3 C3 -CH3 2.0000 1228.800049 2516582.750000 3.5636 0.15000 6.00
5 CA C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 5.30
6 CB C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 4.50
7 CC C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
8 CD C1 =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
9 CE C1 =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
10 CF C =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
11 CG C1 =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
12 CH C1 >CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
13 CI C1 =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
14 CJ C1 =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
15 CM C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
16 CN C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
17 CP C1 =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 2.20
18 CT C >C< 1.9080 675.612000 1043079.500000 3.3997 0.10940 2.20
19 H H >NH 0.6000 0.093760 0.139983 1.0691 0.01570 4.00
20 H2 H -NH2 1.2870 9.132309 1328.010742 2.2932 0.01570 4.00
21 H3 H N+H3 1.1870 5.621005 503.116272 2.1150 0.01570 4.00
22 HC H 1.4870 21.725780 7516.075684 2.6495 0.01570 3.30
23 HO H -OH 0.0000 0.000000 0.000000 0.0000 0.00000 3.30
24 HS H -SH 0.6000 0.093760 0.139983 1.0691 0.01570 3.60
25 LP LP 1.2000 6.115295 584.325500 2.1382 0.01600 3.60
26 N N >NH 1.8240 801.323547 944293.312500 3.2500 0.17000 3.60
27 N* N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 3.60
28 N2 N -NH2 1.8240 801.323547 944293.312500 3.2500 0.17000 3.60
29 N3 N N+H3 1.8240 801.323547 944293.312500 3.2500 0.17000 4.00
30 NA N >NH 1.8240 801.323547 944293.312500 3.2500 0.17000 4.50
31 NB N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 4.00
32 NC N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 4.00
33 NT N >N- 1.8500 615.774231 789954.062500 3.2963 0.12000 0.00
34 O O >C=O 1.6612 564.885803 379876.218750 2.9599 0.21000 0.00
35 O2 O 1.6612 564.885803 379876.218750 2.9599 0.21000 0.00
36 OH O -OH 1.7210 699.746643 581802.937500 3.0665 0.21040 0.00
37 OS O -O- 1.6837 495.732117 361397.562500 3.0000 0.17000 0.00
38 P P >PO2 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
39 S S -S- 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
40 SH S 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
41 OT O -OH 0.0000 595.000122 582000.312500 3.1507 0.15207 0.00
42 HT H -OH 0.0000 0.000000 0.000000 0.0000 0.00000 0.00
43 CK C =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
44 CQ C =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
45 CR C =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
46 CV C =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
47 CW C =CH- 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
48 H1 H 1.3870 14.307652 3259.696289 2.4714 0.01570 0.00
49 H4 H 1.4090 15.023365 3761.691650 2.5106 0.01500 0.00
50 PC q 1.8680 15.064367 20481.511719 3.3284 0.00277 0.00
51 H5 H 1.3590 12.095333 2438.284424 2.4215 0.01500 0.00
52 HA H 1.4590 18.519659 5716.296387 2.5996 0.01500 0.00
53 IP Na Na+ 1.8680 15.064367 20481.511719 3.3284 0.00277 0.00
54 IM Cl Cl- 2.4700 2906.643066 21121432.000000 4.4010 0.10000 0.00
55 HP H MNH+ 1.1000 3.560129 201.823517 1.9600 0.01570 0.00
56 c C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
57 c1 C ==C 1.9080 1296.878662 2002255.000000 3.3997 0.21000 0.00
58 c2 C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
59 c3 C >C< 1.9080 675.612000 1043079.500000 3.3997 0.10940 0.00
60 ca C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
61 cp C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
62 cq C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
63 cc C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
64 cd C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
65 ce C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
66 cf C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
67 cg C ==C 1.9080 1296.878662 2002255.000000 3.3997 0.21000 0.00
68 ch C ==C 1.9080 1296.878662 2002255.000000 3.3997 0.21000 0.00
69 cx C >C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
70 cy C >C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
71 cu C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
72 cv C =C< 1.9080 531.102722 819971.125000 3.3997 0.08600 0.00
73 h1 H >CH- 1.3870 14.307652 3259.696289 2.4714 0.01570 0.00
74 h2 H >CH- 1.2870 9.132309 1328.010742 2.2932 0.01570 0.00
75 h3 O COO- 1.6000 429.496674 230584.250000 2.8509 0.20000 0.00
76 h4 H >CH- 1.4090 15.023365 3761.691650 2.5106 0.01500 0.00
77 h5 H >CH- 1.3590 12.095333 2438.284424 2.4215 0.01500 0.00
78 ha H =CH- 1.4590 18.519659 5716.296387 2.5996 0.01500 0.00
79 hc H >CH- 1.4870 21.725780 7516.075684 2.6495 0.01570 0.00
80 hn H >NH 0.6000 0.093760 0.139983 1.0691 0.01570 0.00
81 ho H -OH 0.0000 0.000000 0.000000 0.0000 0.00000 0.00
82 hp H 0.6000 0.093760 0.139983 1.0691 0.01570 0.00
83 hs H -SH 0.6000 0.093760 0.139983 1.0691 0.01570 0.00
84 hw H -OH 0.0000 0.000000 0.000000 0.0000 0.00000 0.00
85 hx H >CH- 1.1000 3.560129 201.823517 1.9600 0.01570 0.00
86 f F -CF 1.7500 224.268372 206132.375000 3.1181 0.06100 0.00
87 cl Mg -Cl 1.9480 1853.486572 3240955.750000 3.4709 0.26500 0.00
88 br Br -Br 2.0200 3652.308105 7940092.000000 3.5992 0.42000 0.00
89 i I -I 2.1500 6321.364746 19979824.000000 3.8309 0.50000 0.00
90 n N =NH 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
91 n1 N -=N 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
92 n2 N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
93 n3 N >N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
94 n4 N >N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
95 na N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
96 nb N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
97 nc N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
98 nd N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
99 ne N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
100 nf N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
101 nh N =N- 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
102 no N 1.8240 801.323547 944293.312500 3.2500 0.17000 0.00
103 o C =N- 1.6612 564.885803 379876.218750 2.9599 0.21000 0.00
104 oh C -OH 1.7210 699.746643 581802.937500 3.0665 0.21040 0.00
105 os C -O- 1.6837 495.732117 361397.562500 3.0000 0.17000 0.00
106 ow C -OH 1.7683 594.825134 581935.687500 3.1508 0.15200 0.00
107 p2 P 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
108 p3 P 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
109 p4 P 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
110 p5 P 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
111 pb P 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
112 px P 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
113 py P 2.1000 2195.612061 6025890.000000 3.7418 0.20000 0.00
114 s S 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
115 s2 S 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
116 s4 S 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
117 s6 S 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
118 sh S -SH 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
119 ss S -S- 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
120 sx S 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
121 sy S 2.0000 2048.000000 4194304.500000 3.5636 0.25000 0.00
122 C0 Ca Ca2+ 1.7131 27369.421875 22136640.000000 3.0524 8.45979 0.00
+++++ file bpti.ckp was succesfully positioned, number of records skipped= 0
Starting configuration:
Total Solute-solvent Solvent-solvent Solute-solute Intramolecular Field
Energy: -.16011588E+04 -.17436593E+02 0.00000000E+00 0.00000000E+00 -.15837222E+04 0.00000000E+00 kcal/mol
Nonbonded inter Nonbonded intra 1-4 Torsion
Solute energy terms: 0.00000000E+00 -.38645684E+04 0.22808462E+04 0.00000000E+00 kcal/mol
Current number of solvent molecules= 10
Virial sums (total, solute-solvent, solvent-solvent): 0.45506081E+02 0.45506080E+02 0.13038516E-06
Solute-solvent energy terms: 0.24489E+00 (1/r**12) -0.16594E+01 (1/r**6) -0.16022E+02 (1/r) Solvent energy/molec= 0.000 kcal/mol
+++++ file bpti.ckp was succesfully positioned, number of records skipped= 0
Full self test passed (is= 11 Nmc= 0) Edev= 0.000E+00
Full self test passed (is= 1 Nmc= 0) Edev= 0.000E+00
Solute coordination number accumulation is turned off
N= 100 E=-.1630974E+04 <E>= -1610.39 Emn= -1631.2 ( 0K) Emx= -1598.2 ( 0K) Us= -26.96 a=0.93 m= 3 MOV A
<Uslt(12,6,1)>= 1.59658 -2.79389 -25.75803 kcal/mol
Nidmc= 100 E=-.163302E+04 N= 12 <N>= 9.6181 Nmn,Nmx= 8 12 id acc=0.42000 ngf= 22533 Pcav=0.83541 is= 13
N= 200 E=-.1663387E+04 <E>= -1630.03 Emn= -1664.1 ( 0K) Emx= -1598.2 ( 0K) Us= -45.54 a=0.94 m= 17 MOV A
<Uslt(12,6,1)>= 2.35945 -3.60625 -44.29547 kcal/mol
Nidmc= 200 E=-.166323E+04 N= 19 <N>= 12.9298 Nmn,Nmx= 8 20 id acc=0.35500 ngf= 22357 Pcav=0.82804 is= -21
N= 300 E=-.1729447E+04 <E>= -1655.62 Emn= -1729.4 ( 0K) Emx= -1598.2 ( 0K) Us= -69.56 a=0.95 m= 19 MOV A
<Uslt(12,6,1)>= 3.84799 -6.20434 -67.20461 kcal/mol
Nidmc= 300 E=-.172984E+04 N= 24 <N>= 16.7078 Nmn,Nmx= 8 28 id acc=0.33333 ngf= 22258 Pcav=0.82437 is= -26
N= 400 E=-.1750948E+04 <E>= -1676.29 Emn= -1754.5 ( 0K) Emx= -1598.2 ( 0K) Us= -88.34 a=0.94 m= 1 MOV A
<Uslt(12,6,1)>= 4.73801 -8.42623 -84.65541 kcal/mol
Nidmc= 400 E=-.175007E+04 N= 28 <N>= 19.0288 Nmn,Nmx= 8 29 id acc=0.29000 ngf= 22172 Pcav=0.82119 is= -30
N= 500 E=-.1794731E+04 <E>= -1694.92 Emn= -1794.8 ( 0K) Emx= -1598.2 ( 0K) Us= -104.95 a=0.95 m= 28 MOV A
<Uslt(12,6,1)>= 6.87211 -11.48463 -100.34220 kcal/mol
Nidmc= 500 E=-.179336E+04 N= 33 <N>= 21.6987 Nmn,Nmx= 8 34 id acc=0.26600 ngf= 22075 Pcav=0.81759 is= -35
N= 600 E=-.1851751E+04 <E>= -1714.93 Emn= -1851.8 ( 0K) Emx= -1598.2 ( 0K) Us= -122.82 a=0.95 m= 24 MOV A
<Uslt(12,6,1)>= 8.72387 -14.87162 -116.66829 kcal/mol
Nidmc= 600 E=-.185315E+04 N= 44 <N>= 24.2552 Nmn,Nmx= 8 44 id acc=0.25667 ngf= 21865 Pcav=0.81067 is= 45
N= 700 E=-.1903486E+04 <E>= -1737.69 Emn= -1903.5 ( 0K) Emx= -1598.2 ( 0K) Us= -142.98 a=0.94 m= 28 MOV A
<Uslt(12,6,1)>= 10.24278 -18.33785 -134.88875 kcal/mol
Nidmc= 700 E=-.190419E+04 N= 46 <N>= 27.1308 Nmn,Nmx= 8 46 id acc=0.25143 ngf= 21846 Pcav=0.80911 is= -48
N= 800 E=-.1940905E+04 <E>= -1760.40 Emn= -1940.9 ( 0K) Emx= -1598.2 ( 0K) Us= -162.90 a=0.94 m= 32 MOV A
<Uslt(12,6,1)>= 12.44287 -21.83534 -153.51128 kcal/mol
Nidmc= 800 E=-.194144E+04 N= 51 <N>= 29.7717 Nmn,Nmx= 8 51 id acc=0.23625 ngf= 21761 Pcav=0.80596 is= -53
N= 900 E=-.1964924E+04 <E>= -1782.11 Emn= -1966.5 ( 0K) Emx= -1598.2 ( 0K) Us= -182.37 a=0.94 m= 29 MOV R
<Uslt(12,6,1)>= 15.45572 -25.54778 -172.27391 kcal/mol
Nidmc= 900 E=-.196898E+04 N= 53 <N>= 32.2151 Nmn,Nmx= 8 54 id acc=0.23444 ngf= 21729 Pcav=0.80526 is= 54
N= 1000 E=-.2000918E+04 <E>= -1802.78 Emn= -2004.2 ( 0K) Emx= -1598.2 ( 0K) Us= -201.18 a=0.93 m= 10 MOV A
<Uslt(12,6,1)>= 18.03879 -28.82181 -190.40018 kcal/mol
Nidmc= 1000 E=-.200019E+04 N= 57 <N>= 34.5868 Nmn,Nmx= 8 58 id acc=0.22300 ngf= 21610 Pcav=0.80037 is= -59
N= 1100 E=-.2045136E+04 <E>= -1822.86 Emn= -2045.1 ( 1K) Emx= -1598.2 ( 0K) Us= -219.04 a=0.93 m= 55 MOV A
<Uslt(12,6,1)>= 20.46791 -31.73209 -207.77579 kcal/mol
Nidmc= 1100 E=-.204539E+04 N= 61 <N>= 36.7772 Nmn,Nmx= 8 61 id acc=0.21909 ngf= 21566 Pcav=0.79874 is= -63
N= 1200 E=-.2078480E+04 <E>= -1842.26 Emn= -2079.0 ( 1K) Emx= -1598.2 ( 0K) Us= -235.81 a=0.92 m= 6 MOV A
<Uslt(12,6,1)>= 24.28713 -34.98917 -225.10634 kcal/mol
Nidmc= 1200 E=-.207894E+04 N= 64 <N>= 38.7653 Nmn,Nmx= 8 64 id acc=0.21500 ngf= 21536 Pcav=0.79763 is= -66
N= 1300 E=-.2117444E+04 <E>= -1861.95 Emn= -2118.0 ( 1K) Emx= -1598.2 ( 0K) Us= -253.38 a=0.92 m= 69 MOV A
<Uslt(12,6,1)>= 28.60472 -38.62246 -243.36046 kcal/mol
Nidmc= 1300 E=-.211738E+04 N= 69 <N>= 40.8192 Nmn,Nmx= 8 69 id acc=0.20692 ngf= 21427 Pcav=0.79359 is= -71
N= 1400 E=-.2163825E+04 <E>= -1881.86 Emn= -2164.5 ( 1K) Emx= -1598.2 ( 0K) Us= -270.69 a=0.91 m= 74 MOV A
<Uslt(12,6,1)>= 32.71548 -42.32278 -261.08502 kcal/mol
Nidmc= 1400 E=-.216402E+04 N= 74 <N>= 42.8875 Nmn,Nmx= 8 74 id acc=0.20143 ngf= 21355 Pcav=0.79093 is= -76
N= 1500 E=-.2182416E+04 <E>= -1901.01 Emn= -2183.1 ( 1K) Emx= -1598.2 ( 0K) Us= -287.02 a=0.91 m= 48 MOV A
<Uslt(12,6,1)>= 36.39664 -45.91656 -277.49716 kcal/mol
Nidmc= 1500 E=-.217964E+04 N= 78 <N>= 45.0497 Nmn,Nmx= 8 78 id acc=0.20000 ngf= 21276 Pcav=0.78800 is= -80
N= 1600 E=-.2195654E+04 <E>= -1918.78 Emn= -2195.7 ( 1K) Emx= -1598.2 ( 0K) Us= -302.23 a=0.91 m= 39 MOV A
<Uslt(12,6,1)>= 39.67331 -49.21087 -292.69455 kcal/mol
Nidmc= 1600 E=-.219373E+04 N= 75 <N>= 46.9181 Nmn,Nmx= 8 78 id acc=0.19437 ngf= 21364 Pcav=0.79126 is= -77
N= 1700 E=-.2219718E+04 <E>= -1935.99 Emn= -2224.9 ( 1K) Emx= -1598.2 ( 0K) Us= -316.18 a=0.91 m= 72 MOV A
<Uslt(12,6,1)>= 42.89062 -52.36498 -306.70273 kcal/mol
Nidmc= 1700 E=-.221898E+04 N= 77 <N>= 48.7123 Nmn,Nmx= 8 80 id acc=0.19118 ngf= 21334 Pcav=0.79015 is= -79
N= 1800 E=-.2228423E+04 <E>= -1951.79 Emn= -2230.0 ( 1K) Emx= -1598.2 ( 0K) Us= -328.42 a=0.91 m= 23 MOV A
<Uslt(12,6,1)>= 45.47353 -54.95124 -318.94183 kcal/mol
Nidmc= 1800 E=-.223026E+04 N= 79 <N>= 50.2665 Nmn,Nmx= 8 80 id acc=0.18500 ngf= 21311 Pcav=0.78996 is= 80
N= 1900 E=-.2250695E+04 <E>= -1966.83 Emn= -2250.7 ( 1K) Emx= -1598.2 ( 0K) Us= -339.80 a=0.90 m= 62 MOV A
<Uslt(12,6,1)>= 48.14862 -57.45704 -330.48944 kcal/mol
Nidmc= 1900 E=-.224708E+04 N= 79 <N>= 51.7391 Nmn,Nmx= 8 80 id acc=0.17947 ngf= 21326 Pcav=0.78985 is= -81
N= 2000 E=-.2300739E+04 <E>= -1982.55 Emn= -2300.8 ( 1K) Emx= -1598.2 ( 0K) Us= -352.08 a=0.90 m= 24 MOV A
<Uslt(12,6,1)>= 51.49889 -60.62719 -342.94730 kcal/mol
Nidmc= 2000 E=-.230052E+04 N= 84 <N>= 53.2403 Nmn,Nmx= 8 84 id acc=0.17600 ngf= 21254 Pcav=0.78719 is= -86
N= 2100 E=-.2314590E+04 <E>= -1997.97 Emn= -2315.8 ( 2K) Emx= -1598.2 ( 0K) Us= -364.35 a=0.89 m= 60 MOV A
<Uslt(12,6,1)>= 54.89807 -63.92928 -355.31912 kcal/mol
Nidmc= 2100 E=-.231308E+04 N= 86 <N>= 54.7192 Nmn,Nmx= 8 86 id acc=0.17048 ngf= 21229 Pcav=0.78626 is= -88
N= 2200 E=-.2338703E+04 <E>= -2012.92 Emn= -2339.1 ( 2K) Emx= -1598.2 ( 0K) Us= -376.57 a=0.89 m= 80 MOV A
<Uslt(12,6,1)>= 58.49966 -67.18758 -367.88641 kcal/mol
Nidmc= 2200 E=-.234640E+04 N= 91 <N>= 56.2535 Nmn,Nmx= 8 91 id acc=0.16864 ngf= 21135 Pcav=0.78341 is= 92
N= 2300 E=-.2372559E+04 <E>= -2027.77 Emn= -2372.8 ( 2K) Emx= -1598.2 ( 0K) Us= -388.67 a=0.89 m= 61 MOV A
<Uslt(12,6,1)>= 61.50368 -70.11799 -380.05945 kcal/mol
Nidmc= 2300 E=-.237277E+04 N= 95 <N>= 57.8311 Nmn,Nmx= 8 95 id acc=0.16391 ngf= 21045 Pcav=0.77944 is= -97
N= 2400 E=-.2407540E+04 <E>= -2042.83 Emn= -2408.0 ( 2K) Emx= -1598.2 ( 0K) Us= -400.63 a=0.89 m= 97 MOV A
<Uslt(12,6,1)>= 63.75830 -72.61425 -391.77576 kcal/mol
Nidmc= 2400 E=-.240778E+04 N= 103 <N>= 59.5693 Nmn,Nmx= 8 103 id acc=0.16208 ngf= 20873 Pcav=0.77307 is= -105
N= 2500 E=-.2410452E+04 <E>= -2057.47 Emn= -2414.1 ( 2K) Emx= -1598.2 ( 0K) Us= -412.31 a=0.88 m= 71 MOV A
<Uslt(12,6,1)>= 65.95162 -74.97548 -403.28293 kcal/mol
Nidmc= 2500 E=-.241076E+04 N= 105 <N>= 61.2997 Nmn,Nmx= 8 105 id acc=0.16040 ngf= 20828 Pcav=0.77141 is= -107
N= 2600 E=-.2415354E+04 <E>= -2071.20 Emn= -2422.5 ( 2K) Emx= -1598.2 ( 0K) Us= -423.28 a=0.88 m= 60 MOV A
<Uslt(12,6,1)>= 67.96936 -77.17963 -414.06891 kcal/mol
Nidmc= 2600 E=-.241432E+04 N= 99 <N>= 62.8377 Nmn,Nmx= 8 105 id acc=0.15885 ngf= 20937 Pcav=0.77544 is= -101
N= 2700 E=-.2418081E+04 <E>= -2083.95 Emn= -2422.5 ( 2K) Emx= -1598.2 ( 0K) Us= -433.65 a=0.88 m= 20 MOV A
<Uslt(12,6,1)>= 69.94718 -79.26710 -424.33441 kcal/mol
Nidmc= 2700 E=-.241798E+04 N= 101 <N>= 64.1873 Nmn,Nmx= 8 105 id acc=0.15667 ngf= 20892 Pcav=0.77378 is= -103
N= 2800 E=-.2439125E+04 <E>= -2096.17 Emn= -2441.4 ( 2K) Emx= -1598.2 ( 0K) Us= -443.77 a=0.87 m= 67 MOV A
<Uslt(12,6,1)>= 71.98102 -81.30807 -434.43930 kcal/mol
Nidmc= 2800 E=-.243913E+04 N= 100 <N>= 65.4753 Nmn,Nmx= 8 105 id acc=0.15429 ngf= 20904 Pcav=0.77422 is= -102
N= 2900 E=-.2455956E+04 <E>= -2108.48 Emn= -2462.7 ( 2K) Emx= -1598.2 ( 0K) Us= -453.71 a=0.87 m= 71 MOV A
<Uslt(12,6,1)>= 73.61334 -83.17141 -444.15161 kcal/mol
Nidmc= 2900 E=-.245483E+04 N= 105 <N>= 66.7658 Nmn,Nmx= 8 105 id acc=0.15138 ngf= 20818 Pcav=0.77104 is= -107
N= 3000 E=-.2463626E+04 <E>= -2120.25 Emn= -2465.6 ( 2K) Emx= -1598.2 ( 0K) Us= -463.11 a=0.87 m= 69 MOV A
<Uslt(12,6,1)>= 75.45095 -85.04792 -453.51245 kcal/mol
Nidmc= 3000 E=-.246395E+04 N= 106 <N>= 68.0403 Nmn,Nmx= 8 106 id acc=0.14867 ngf= 20798 Pcav=0.77030 is= -108
N= 3100 E=-.2476409E+04 <E>= -2131.47 Emn= -2476.2 ( 3K) Emx= -1598.2 ( 0K) Us= -471.86 a=0.87 m= 14 MOV R
<Uslt(12,6,1)>= 77.24412 -86.81019 -462.29520 kcal/mol
Nidmc= 3100 E=-.247504E+04 N= 106 <N>= 69.2508 Nmn,Nmx= 8 106 id acc=0.14645 ngf= 20807 Pcav=0.77063 is= -108
N= 3200 E=-.2504338E+04 <E>= -2142.84 Emn= -2506.1 ( 3K) Emx= -1598.2 ( 0K) Us= -480.91 a=0.87 m= 66 MOV A
<Uslt(12,6,1)>= 79.52848 -88.77631 -471.66046 kcal/mol
Nidmc= 3200 E=-.250373E+04 N= 106 <N>= 70.4273 Nmn,Nmx= 8 108 id acc=0.14625 ngf= 20832 Pcav=0.77156 is= -108
N= 3300 E=-.2517728E+04 <E>= -2153.88 Emn= -2520.1 ( 3K) Emx= -1598.2 ( 0K) Us= -489.87 a=0.86 m= 89 MOV A
<Uslt(12,6,1)>= 81.90277 -90.74696 -481.02203 kcal/mol
Nidmc= 3300 E=-.251626E+04 N= 110 <N>= 71.5427 Nmn,Nmx= 8 110 id acc=0.14485 ngf= 20751 Pcav=0.76856 is= -112
N= 3400 E=-.2537719E+04 <E>= -2164.79 Emn= -2538.4 ( 3K) Emx= -1598.2 ( 0K) Us= -498.72 a=0.86 m= 22 MOV A
<Uslt(12,6,1)>= 84.31953 -92.71614 -490.31921 kcal/mol
Nidmc= 3400 E=-.253909E+04 N= 113 <N>= 72.6679 Nmn,Nmx= 8 113 id acc=0.14382 ngf= 20682 Pcav=0.76600 is= -115
N= 3500 E=-.2571361E+04 <E>= -2176.01 Emn= -2571.4 ( 3K) Emx= -1598.2 ( 0K) Us= -507.64 a=0.86 m= 41 MOV A
<Uslt(12,6,1)>= 86.56992 -94.59589 -499.61887 kcal/mol
Nidmc= 3500 E=-.256937E+04 N= 116 <N>= 73.8820 Nmn,Nmx= 8 117 id acc=0.14171 ngf= 20650 Pcav=0.76481 is= -118
N= 3600 E=-.2587598E+04 <E>= -2187.32 Emn= -2590.4 ( 3K) Emx= -1598.2 ( 0K) Us= -516.48 a=0.86 m= 84 MOV A
<Uslt(12,6,1)>= 88.31398 -96.29230 -508.50296 kcal/mol
Nidmc= 3600 E=-.258851E+04 N= 118 <N>= 75.0576 Nmn,Nmx= 8 118 id acc=0.13889 ngf= 20612 Pcav=0.76341 is= -120
N= 3700 E=-.2612359E+04 <E>= -2198.54 Emn= -2612.4 ( 3K) Emx= -1598.2 ( 0K) Us= -525.21 a=0.85 m= 39 MOV A
<Uslt(12,6,1)>= 90.53172 -98.09843 -517.63855 kcal/mol
Nidmc= 3700 E=-.261438E+04 N= 120 <N>= 76.2533 Nmn,Nmx= 8 120 id acc=0.13676 ngf= 20587 Pcav=0.76248 is= -122
N= 3800 E=-.2626687E+04 <E>= -2209.55 Emn= -2628.8 ( 3K) Emx= -1598.2 ( 0K) Us= -533.43 a=0.85 m= 29 MOV R
<Uslt(12,6,1)>= 92.36565 -99.70100 -526.09369 kcal/mol
Nidmc= 3800 E=-.262933E+04 N= 119 <N>= 77.3595 Nmn,Nmx= 8 120 id acc=0.13447 ngf= 20610 Pcav=0.76333 is= -121
N= 3900 E=-.2642859E+04 <E>= -2220.43 Emn= -2642.9 ( 3K) Emx= -1598.2 ( 0K) Us= -541.60 a=0.85 m= 61 MOV A
<Uslt(12,6,1)>= 94.24455 -101.28382 -534.56122 kcal/mol
Nidmc= 3900 E=-.264282E+04 N= 123 <N>= 78.4984 Nmn,Nmx= 8 123 id acc=0.13359 ngf= 20538 Pcav=0.76067 is= -125
N= 4000 E=-.2652043E+04 <E>= -2231.19 Emn= -2656.7 ( 3K) Emx= -1598.2 ( 0K) Us= -549.78 a=0.85 m= 91 MOV A
<Uslt(12,6,1)>= 96.06103 -102.88223 -542.95544 kcal/mol
Nidmc= 4000 E=-.264933E+04 N= 125 <N>= 79.6613 Nmn,Nmx= 8 127 id acc=0.13375 ngf= 20502 Pcav=0.75933 is= -127
N= 4100 E=-.2668661E+04 <E>= -2241.66 Emn= -2672.7 ( 4K) Emx= -1598.2 ( 0K) Us= -557.67 a=0.85 m= 99 MOV A
<Uslt(12,6,1)>= 97.69764 -104.47395 -550.89276 kcal/mol
Nidmc= 4100 E=-.267163E+04 N= 126 <N>= 80.7667 Nmn,Nmx= 8 127 id acc=0.13220 ngf= 20506 Pcav=0.76026 is= 127
N= 4200 E=-.2690906E+04 <E>= -2252.09 Emn= -2691.2 ( 4K) Emx= -1598.2 ( 0K) Us= -565.48 a=0.85 m= 63 MOV A
<Uslt(12,6,1)>= 99.55099 -106.15476 -558.87903 kcal/mol
Nidmc= 4200 E=-.269099E+04 N= 126 <N>= 81.8335 Nmn,Nmx= 8 127 id acc=0.12952 ngf= 20522 Pcav=0.76007 is= -128
N= 4300 E=-.2705110E+04 <E>= -2262.35 Emn= -2705.1 ( 4K) Emx= -1598.2 ( 0K) Us= -573.20 a=0.85 m= 122 MOV A
<Uslt(12,6,1)>= 101.48032 -107.88390 -566.79840 kcal/mol
Nidmc= 4300 E=-.270356E+04 N= 128 <N>= 82.8922 Nmn,Nmx= 8 128 id acc=0.12884 ngf= 20481 Pcav=0.75856 is= -130
N= 4400 E=-.2723396E+04 <E>= -2272.71 Emn= -2726.0 ( 4K) Emx= -1598.2 ( 0K) Us= -580.98 a=0.85 m= 80 MOV A
<Uslt(12,6,1)>= 103.05482 -109.50094 -574.53015 kcal/mol
Nidmc= 4400 E=-.266486E+04 N= 132 <N>= 83.9768 Nmn,Nmx= 8 132 id acc=0.12727 ngf= 20400 Pcav=0.75556 is= -134
N= 4500 E=-.2729152E+04 <E>= -2282.80 Emn= -2731.5 ( 4K) Emx= -1598.2 ( 0K) Us= -588.53 a=0.85 m= 22 MOV R
<Uslt(12,6,1)>= 104.46777 -111.01244 -581.98608 kcal/mol
Nidmc= 4500 E=-.273216E+04 N= 130 <N>= 85.0108 Nmn,Nmx= 8 132 id acc=0.12533 ngf= 20444 Pcav=0.75719 is= -132
N= 4600 E=-.2753557E+04 <E>= -2292.79 Emn= -2754.6 ( 4K) Emx= -1598.2 ( 0K) Us= -595.99 a=0.85 m= 96 MOV A
<Uslt(12,6,1)>= 105.89722 -112.55928 -589.32843 kcal/mol
Nidmc= 4600 E=-.275237E+04 N= 133 <N>= 86.0118 Nmn,Nmx= 8 133 id acc=0.12413 ngf= 20387 Pcav=0.75507 is= -135
N= 4700 E=-.2761164E+04 <E>= -2302.59 Emn= -2763.1 ( 4K) Emx= -1598.2 ( 0K) Us= -603.36 a=0.85 m= 31 MOV A
<Uslt(12,6,1)>= 107.19917 -114.06352 -596.49945 kcal/mol
Nidmc= 4700 E=-.276210E+04 N= 133 <N>= 86.9872 Nmn,Nmx= 8 134 id acc=0.12362 ngf= 20413 Pcav=0.75604 is= -135
N= 4800 E=-.2757264E+04 <E>= -2312.05 Emn= -2763.1 ( 4K) Emx= -1598.2 ( 0K) Us= -610.58 a=0.84 m= 50 MOV A
<Uslt(12,6,1)>= 108.45705 -115.57922 -603.46063 kcal/mol
Nidmc= 4800 E=-.276199E+04 N= 136 <N>= 87.9744 Nmn,Nmx= 8 136 id acc=0.12292 ngf= 20351 Pcav=0.75441 is= 137
N= 4900 E=-.2774360E+04 <E>= -2321.34 Emn= -2775.7 ( 4K) Emx= -1598.2 ( 0K) Us= -617.61 a=0.84 m= 50 MOV A
<Uslt(12,6,1)>= 109.74287 -117.12038 -610.22870 kcal/mol
Nidmc= 4900 E=-.277517E+04 N= 136 <N>= 88.9327 Nmn,Nmx= 8 136 id acc=0.12245 ngf= 20364 Pcav=0.75422 is= -138
N= 5000 E=-.2803764E+04 <E>= -2330.67 Emn= -2803.8 ( 5K) Emx= -1598.2 ( 0K) Us= -624.55 a=0.84 m= 15 MOV A
<Uslt(12,6,1)>= 110.90783 -118.57539 -616.88104 kcal/mol
Nidmc= 5000 E=-.280488E+04 N= 138 <N>= 89.8910 Nmn,Nmx= 8 139 id acc=0.12240 ngf= 20322 Pcav=0.75352 is= 139
N= 5100 E=-.2833330E+04 <E>= -2340.28 Emn= -2838.9 ( 5K) Emx= -1598.2 ( 0K) Us= -631.66 a=0.84 m= 94 MOV A
<Uslt(12,6,1)>= 112.22337 -120.10433 -623.78003 kcal/mol
Nidmc= 5100 E=-.283307E+04 N= 145 <N>= 90.8923 Nmn,Nmx= 8 145 id acc=0.12216 ngf= 20195 Pcav=0.74796 is= -147
N= 5200 E=-.2837955E+04 <E>= -2349.76 Emn= -2838.9 ( 5K) Emx= -1598.2 ( 0K) Us= -638.62 a=0.84 m= 118 MOV R
<Uslt(12,6,1)>= 113.69350 -121.70484 -630.60632 kcal/mol
Nidmc= 5200 E=-.283746E+04 N= 145 <N>= 91.9255 Nmn,Nmx= 8 145 id acc=0.12019 ngf= 20206 Pcav=0.74837 is= -147
N= 5300 E=-.2854280E+04 <E>= -2359.10 Emn= -2855.0 ( 5K) Emx= -1598.2 ( 0K) Us= -645.57 a=0.84 m= 34 MOV R
<Uslt(12,6,1)>= 115.19774 -123.31743 -637.45477 kcal/mol
Nidmc= 5300 E=-.285820E+04 N= 147 <N>= 92.9362 Nmn,Nmx= 8 147 id acc=0.11906 ngf= 20168 Pcav=0.74774 is= 148
N= 5400 E=-.2899825E+04 <E>= -2368.75 Emn= -2901.7 ( 5K) Emx= -1598.2 ( 0K) Us= -652.65 a=0.84 m= 119 MOV A
<Uslt(12,6,1)>= 116.80805 -125.01177 -644.44788 kcal/mol
Nidmc= 5400 E=-.289860E+04 N= 153 <N>= 93.9971 Nmn,Nmx= 8 153 id acc=0.11907 ngf= 20099 Pcav=0.74441 is= -155
N= 5500 E=-.2905248E+04 <E>= -2378.39 Emn= -2905.5 ( 5K) Emx= -1598.2 ( 0K) Us= -659.64 a=0.84 m= 15 MOV A
<Uslt(12,6,1)>= 118.35974 -126.74406 -651.25696 kcal/mol
Nidmc= 5500 E=-.290643E+04 N= 152 <N>= 95.0421 Nmn,Nmx= 8 153 id acc=0.11782 ngf= 20130 Pcav=0.74556 is= -154
N= 5600 E=-.2922693E+04 <E>= -2387.89 Emn= -2922.7 ( 5K) Emx= -1598.2 ( 0K) Us= -666.50 a=0.83 m= 134 MOV A
<Uslt(12,6,1)>= 119.80485 -128.37332 -657.93475 kcal/mol
Nidmc= 5600 E=-.292134E+04 N= 153 <N>= 96.0505 Nmn,Nmx= 8 153 id acc=0.11661 ngf= 20129 Pcav=0.74552 is= -155
N= 5700 E=-.2912839E+04 <E>= -2397.22 Emn= -2929.5 ( 5K) Emx= -1598.2 ( 0K) Us= -673.15 a=0.83 m= 143 MOV A
<Uslt(12,6,1)>= 121.04910 -129.90222 -664.30048 kcal/mol
Nidmc= 5700 E=-.291254E+04 N= 153 <N>= 97.0521 Nmn,Nmx= 8 154 id acc=0.11526 ngf= 20120 Pcav=0.74519 is= -155
N= 5800 E=-.2930574E+04 <E>= -2406.23 Emn= -2930.6 ( 5K) Emx= -1598.2 ( 0K) Us= -679.53 a=0.83 m= 88 MOV A
<Uslt(12,6,1)>= 122.18150 -131.37836 -670.33624 kcal/mol
Nidmc= 5800 E=-.293116E+04 N= 157 <N>= 98.0366 Nmn,Nmx= 8 157 id acc=0.11431 ngf= 20027 Pcav=0.74259 is= 158
N= 5900 E=-.2949046E+04 <E>= -2415.26 Emn= -2949.0 ( 5K) Emx= -1598.2 ( 0K) Us= -685.90 a=0.83 m= 100 MOV A
<Uslt(12,6,1)>= 123.35755 -132.84779 -676.41437 kcal/mol
Nidmc= 5900 E=-.294978E+04 N= 158 <N>= 99.0435 Nmn,Nmx= 8 159 id acc=0.11356 ngf= 19990 Pcav=0.74037 is= -160
N= 6000 E=-.2969141E+04 <E>= -2424.21 Emn= -2969.1 ( 6K) Emx= -1598.2 ( 0K) Us= -692.21 a=0.83 m= 96 MOV A
<Uslt(12,6,1)>= 124.58263 -134.34235 -682.45081 kcal/mol
Nidmc= 6000 E=-.296942E+04 N= 160 <N>= 100.0155 Nmn,Nmx= 8 160 id acc=0.11367 ngf= 19974 Pcav=0.73978 is= -162
N= 6100 E=-.3015180E+04 <E>= -2433.61 Emn= -3015.2 ( 6K) Emx= -1598.2 ( 0K) Us= -698.62 a=0.83 m= 123 MOV A
<Uslt(12,6,1)>= 126.03503 -135.86906 -688.78314 kcal/mol
Nidmc= 6100 E=-.301470E+04 N= 167 <N>= 101.0654 Nmn,Nmx= 8 167 id acc=0.11295 ngf= 19812 Pcav=0.73378 is= -169
N= 6200 E=-.3034271E+04 <E>= -2443.20 Emn= -3037.1 ( 6K) Emx= -1598.2 ( 0K) Us= -705.14 a=0.83 m= 2 MOV R
<Uslt(12,6,1)>= 127.38137 -137.32857 -695.19006 kcal/mol
Nidmc= 6200 E=-.303675E+04 N= 169 <N>= 102.1585 Nmn,Nmx= 8 170 id acc=0.11210 ngf= 19789 Pcav=0.73293 is= -171
N= 6300 E=-.3057477E+04 <E>= -2452.74 Emn= -3057.5 ( 6K) Emx= -1598.2 ( 0K) Us= -711.58 a=0.83 m= 128 MOV A
<Uslt(12,6,1)>= 128.70880 -138.77551 -701.51477 kcal/mol
Nidmc= 6300 E=-.305611E+04 N= 172 <N>= 103.2168 Nmn,Nmx= 8 172 id acc=0.11175 ngf= 19751 Pcav=0.73152 is= -174
N= 6400 E=-.3062214E+04 <E>= -2462.20 Emn= -3063.2 ( 6K) Emx= -1598.2 ( 0K) Us= -718.12 a=0.83 m= 74 MOV A
<Uslt(12,6,1)>= 130.09843 -140.25330 -707.96069 kcal/mol
Nidmc= 6400 E=-.306220E+04 N= 171 <N>= 104.2776 Nmn,Nmx= 8 173 id acc=0.11141 ngf= 19767 Pcav=0.73211 is= -173
N= 6500 E=-.3086095E+04 <E>= -2471.53 Emn= -3086.7 ( 6K) Emx= -1598.2 ( 0K) Us= -724.41 a=0.83 m= 1 MOV A
<Uslt(12,6,1)>= 131.38602 -141.65709 -714.13654 kcal/mol
Nidmc= 6500 E=-.308647E+04 N= 173 <N>= 105.2979 Nmn,Nmx= 8 173 id acc=0.11062 ngf= 19719 Pcav=0.73033 is= -175
N= 6600 E=-.3093026E+04 <E>= -2480.92 Emn= -3096.3 ( 6K) Emx= -1598.2 ( 0K) Us= -730.60 a=0.82 m= 13 MOV R
<Uslt(12,6,1)>= 132.62224 -142.99966 -720.22375 kcal/mol
Nidmc= 6600 E=-.309557E+04 N= 174 <N>= 106.3421 Nmn,Nmx= 8 176 id acc=0.11000 ngf= 19713 Pcav=0.73011 is= -176
N= 6700 E=-.3112193E+04 <E>= -2490.20 Emn= -3112.5 ( 6K) Emx= -1598.2 ( 0K) Us= -736.77 a=0.82 m= 116 MOV A
<Uslt(12,6,1)>= 133.70862 -144.27623 -726.20624 kcal/mol
Nidmc= 6700 E=-.311264E+04 N= 174 <N>= 107.3479 Nmn,Nmx= 8 176 id acc=0.10896 ngf= 19701 Pcav=0.72967 is= -176
N= 6800 E=-.3132030E+04 <E>= -2499.57 Emn= -3136.5 ( 6K) Emx= -1598.2 ( 0K) Us= -742.91 a=0.82 m= 94 MOV A
<Uslt(12,6,1)>= 134.91977 -145.61557 -732.21497 kcal/mol
Nidmc= 6800 E=-.312974E+04 N= 181 <N>= 108.4078 Nmn,Nmx= 8 182 id acc=0.10897 ngf= 19591 Pcav=0.72559 is= -183
N= 6900 E=-.3141929E+04 <E>= -2508.83 Emn= -3143.5 ( 6K) Emx= -1598.2 ( 0K) Us= -749.01 a=0.82 m= 151 MOV A
<Uslt(12,6,1)>= 136.35503 -146.98856 -738.37805 kcal/mol
Nidmc= 6900 E=-.314081E+04 N= 181 <N>= 109.4595 Nmn,Nmx= 8 182 id acc=0.10826 ngf= 19604 Pcav=0.72607 is= -183
N= 7000 E=-.3156423E+04 <E>= -2518.00 Emn= -3161.8 ( 6K) Emx= -1598.2 ( 0K) Us= -755.10 a=0.82 m= 158 MOV A
<Uslt(12,6,1)>= 137.82491 -148.33931 -744.58942 kcal/mol
Nidmc= 7000 E=-.315619E+04 N= 182 <N>= 110.4950 Nmn,Nmx= 8 184 id acc=0.10800 ngf= 19589 Pcav=0.72552 is= -184
N= 7100 E=-.3165522E+04 <E>= -2527.06 Emn= -3169.9 ( 7K) Emx= -1598.2 ( 0K) Us= -761.04 a=0.82 m= 139 MOV A
<Uslt(12,6,1)>= 139.23395 -149.66133 -750.60944 kcal/mol
Nidmc= 7100 E=-.316680E+04 N= 181 <N>= 111.5023 Nmn,Nmx= 8 184 id acc=0.10718 ngf= 19619 Pcav=0.72663 is= -183
N= 7200 E=-.3178823E+04 <E>= -2536.03 Emn= -3182.5 ( 7K) Emx= -1598.2 ( 0K) Us= -766.87 a=0.82 m= 30 MOV A
<Uslt(12,6,1)>= 140.67020 -151.00990 -756.52722 kcal/mol
Nidmc= 7200 E=-.317847E+04 N= 186 <N>= 112.4968 Nmn,Nmx= 8 186 id acc=0.10694 ngf= 19534 Pcav=0.72348 is= -188
N= 7300 E=-.3184890E+04 <E>= -2544.81 Emn= -3185.3 ( 7K) Emx= -1598.2 ( 0K) Us= -772.52 a=0.82 m= 149 MOV A
<Uslt(12,6,1)>= 142.02287 -152.30370 -762.23993 kcal/mol
Nidmc= 7300 E=-.318500E+04 N= 183 <N>= 113.4702 Nmn,Nmx= 8 186 id acc=0.10671 ngf= 19598 Pcav=0.72585 is= -185
N= 7400 E=-.3201476E+04 <E>= -2553.55 Emn= -3201.5 ( 7K) Emx= -1598.2 ( 0K) Us= -778.03 a=0.82 m= 30 MOV A
<Uslt(12,6,1)>= 143.26985 -153.53346 -767.76776 kcal/mol
Nidmc= 7400 E=-.320373E+04 N= 184 <N>= 114.3994 Nmn,Nmx= 8 186 id acc=0.10595 ngf= 19575 Pcav=0.72552 is= 185
N= 7500 E=-.3219782E+04 <E>= -2562.31 Emn= -3224.1 ( 7K) Emx= -1598.2 ( 0K) Us= -783.42 a=0.81 m= 72 MOV A
<Uslt(12,6,1)>= 144.49358 -154.72792 -773.18713 kcal/mol
Nidmc= 7500 E=-.322052E+04 N= 185 <N>= 115.3394 Nmn,Nmx= 8 187 id acc=0.10547 ngf= 19528 Pcav=0.72326 is= -187
N= 7600 E=-.3223018E+04 <E>= -2570.99 Emn= -3225.9 ( 7K) Emx= -1598.2 ( 0K) Us= -788.71 a=0.81 m= 80 MOV A
<Uslt(12,6,1)>= 145.67628 -155.86787 -778.51520 kcal/mol
Nidmc= 7600 E=-.322354E+04 N= 184 <N>= 116.2434 Nmn,Nmx= 8 187 id acc=0.10526 ngf= 19557 Pcav=0.72433 is= -186
N= 7700 E=-.3223212E+04 <E>= -2579.39 Emn= -3225.9 ( 7K) Emx= -1598.2 ( 0K) Us= -793.74 a=0.81 m= 33 MOV A
<Uslt(12,6,1)>= 146.68718 -156.92896 -783.49567 kcal/mol
Nidmc= 7700 E=-.322322E+04 N= 186 <N>= 117.1390 Nmn,Nmx= 8 187 id acc=0.10494 ngf= 19519 Pcav=0.72293 is= -188
N= 7800 E=-.3242984E+04 <E>= -2587.83 Emn= -3244.5 ( 7K) Emx= -1598.2 ( 0K) Us= -798.76 a=0.81 m= 7 MOV A
<Uslt(12,6,1)>= 147.58978 -157.96506 -788.38324 kcal/mol
Nidmc= 7800 E=-.324257E+04 N= 190 <N>= 118.0501 Nmn,Nmx= 8 190 id acc=0.10410 ngf= 19446 Pcav=0.72022 is= -192
N= 7900 E=-.3254075E+04 <E>= -2596.20 Emn= -3255.8 ( 7K) Emx= -1598.2 ( 0K) Us= -803.71 a=0.81 m= 159 MOV A
<Uslt(12,6,1)>= 148.46138 -158.98938 -793.18549 kcal/mol
Nidmc= 7900 E=-.325655E+04 N= 187 <N>= 118.9443 Nmn,Nmx= 8 190 id acc=0.10392 ngf= 19542 Pcav=0.72430 is= 188
N= 8000 E=-.3282048E+04 <E>= -2604.63 Emn= -3283.9 ( 7K) Emx= -1598.2 ( 0K) Us= -808.75 a=0.81 m= 92 MOV A
<Uslt(12,6,1)>= 149.45422 -160.14133 -798.06232 kcal/mol
Nidmc= 8000 E=-.328097E+04 N= 192 <N>= 119.8301 Nmn,Nmx= 8 192 id acc=0.10375 ngf= 19466 Pcav=0.72096 is= -194
N= 8100 E=-.3286042E+04 <E>= -2613.05 Emn= -3292.3 ( 8K) Emx= -1598.2 ( 0K) Us= -813.73 a=0.81 m= 150 MOV A
<Uslt(12,6,1)>= 150.48434 -161.29819 -802.91559 kcal/mol
Nidmc= 8100 E=-.329035E+04 N= 193 <N>= 120.7288 Nmn,Nmx= 8 194 id acc=0.10333 ngf= 19449 Pcav=0.72104 is= 194
N= 8200 E=-.3312183E+04 <E>= -2621.44 Emn= -3312.8 ( 8K) Emx= -1598.2 ( 0K) Us= -818.71 a=0.81 m= 138 MOV A
<Uslt(12,6,1)>= 151.49554 -162.41052 -807.79730 kcal/mol
Nidmc= 8200 E=-.331389E+04 N= 196 <N>= 121.6161 Nmn,Nmx= 8 196 id acc=0.10317 ngf= 19363 Pcav=0.71715 is= -198
N= 8300 E=-.3320564E+04 <E>= -2629.83 Emn= -3322.7 ( 8K) Emx= -1598.2 ( 0K) Us= -823.83 a=0.81 m= 185 MOV A
<Uslt(12,6,1)>= 152.36501 -163.45232 -812.74548 kcal/mol
Nidmc= 8300 E=-.332010E+04 N= 194 <N>= 122.5000 Nmn,Nmx= 8 196 id acc=0.10289 ngf= 19416 Pcav=0.71911 is= -196
N= 8400 E=-.3324568E+04 <E>= -2638.08 Emn= -3327.7 ( 8K) Emx= -1598.2 ( 0K) Us= -828.94 a=0.81 m= 135 MOV R
<Uslt(12,6,1)>= 153.28229 -164.49387 -817.73279 kcal/mol
Nidmc= 8400 E=-.332612E+04 N= 193 <N>= 123.3450 Nmn,Nmx= 8 196 id acc=0.10250 ngf= 19430 Pcav=0.71963 is= -195
N= 8500 E=-.3328733E+04 <E>= -2646.17 Emn= -3333.0 ( 8K) Emx= -1598.2 ( 0K) Us= -833.97 a=0.81 m= 30 MOV A
<Uslt(12,6,1)>= 154.18886 -165.52974 -822.63354 kcal/mol
Nidmc= 8500 E=-.333056E+04 N= 194 <N>= 124.1732 Nmn,Nmx= 8 196 id acc=0.10212 ngf= 19427 Pcav=0.71952 is= -196
N= 8600 E=-.3331027E+04 <E>= -2654.10 Emn= -3333.4 ( 8K) Emx= -1598.2 ( 0K) Us= -838.94 a=0.81 m= 25 MOV A
<Uslt(12,6,1)>= 155.05484 -166.54398 -827.45050 kcal/mol
Nidmc= 8600 E=-.333233E+04 N= 195 <N>= 124.9970 Nmn,Nmx= 8 196 id acc=0.10221 ngf= 19437 Pcav=0.71989 is= -197
N= 8700 E=-.3349236E+04 <E>= -2661.99 Emn= -3350.3 ( 8K) Emx= -1598.2 ( 0K) Us= -843.83 a=0.80 m= 23 MOV A
<Uslt(12,6,1)>= 156.13298 -167.61760 -832.35010 kcal/mol
Nidmc= 8700 E=-.334019E+04 N= 197 <N>= 125.8057 Nmn,Nmx= 8 197 id acc=0.10218 ngf= 19409 Pcav=0.71885 is= -199
N= 8800 E=-.3370892E+04 <E>= -2669.92 Emn= -3370.3 ( 8K) Emx= -1598.2 ( 0K) Us= -848.68 a=0.80 m= 87 MOV R
<Uslt(12,6,1)>= 157.20345 -168.65996 -837.22253 kcal/mol
Nidmc= 8800 E=-.337069E+04 N= 200 <N>= 126.6305 Nmn,Nmx= 8 200 id acc=0.10205 ngf= 19329 Pcav=0.71589 is= -202
N= 8900 E=-.3367273E+04 <E>= -2677.81 Emn= -3380.0 ( 8K) Emx= -1598.2 ( 0K) Us= -853.53 a=0.80 m= 198 MOV A
<Uslt(12,6,1)>= 158.09496 -169.62326 -842.00183 kcal/mol
Nidmc= 8900 E=-.336737E+04 N= 200 <N>= 127.4713 Nmn,Nmx= 8 203 id acc=0.10180 ngf= 19307 Pcav=0.71507 is= -202
N= 9000 E=-.3374772E+04 <E>= -2685.38 Emn= -3380.0 ( 8K) Emx= -1598.2 ( 0K) Us= -858.13 a=0.80 m= 141 MOV A
<Uslt(12,6,1)>= 158.88840 -170.52139 -846.49603 kcal/mol
Nidmc= 9000 E=-.336905E+04 N= 200 <N>= 128.2558 Nmn,Nmx= 8 203 id acc=0.10133 ngf= 19283 Pcav=0.71419 is= -202
N= 9100 E=-.3378976E+04 <E>= -2692.94 Emn= -3380.0 ( 8K) Emx= -1598.2 ( 0K) Us= -862.77 a=0.80 m= 115 MOV A
<Uslt(12,6,1)>= 159.53639 -171.36313 -850.93994 kcal/mol
Nidmc= 9100 E=-.337818E+04 N= 198 <N>= 129.0224 Nmn,Nmx= 8 203 id acc=0.10088 ngf= 19330 Pcav=0.71593 is= -200
N= 9200 E=-.3387229E+04 <E>= -2700.49 Emn= -3396.5 ( 9K) Emx= -1598.2 ( 0K) Us= -867.38 a=0.80 m= 70 MOV A
<Uslt(12,6,1)>= 160.13908 -172.20090 -855.31799 kcal/mol
Nidmc= 9200 E=-.338772E+04 N= 199 <N>= 129.7918 Nmn,Nmx= 8 203 id acc=0.10076 ngf= 19322 Pcav=0.71563 is= -201
N= 9300 E=-.3402284E+04 <E>= -2707.99 Emn= -3404.2 ( 9K) Emx= -1598.2 ( 0K) Us= -871.92 a=0.80 m= 139 MOV A
<Uslt(12,6,1)>= 160.70209 -172.99057 -859.62970 kcal/mol
Nidmc= 9300 E=-.340320E+04 N= 196 <N>= 130.5277 Nmn,Nmx= 8 203 id acc=0.10065 ngf= 19374 Pcav=0.71756 is= -198
N= 9400 E=-.3404881E+04 <E>= -2715.35 Emn= -3406.3 ( 9K) Emx= -1598.2 ( 0K) Us= -876.39 a=0.80 m= 65 MOV R
<Uslt(12,6,1)>= 161.16490 -173.74559 -863.80554 kcal/mol
Nidmc= 9400 E=-.340658E+04 N= 202 <N>= 131.2378 Nmn,Nmx= 8 203 id acc=0.10043 ngf= 19261 Pcav=0.71337 is= -204
N= 9500 E=-.3402950E+04 <E>= -2722.62 Emn= -3412.4 ( 9K) Emx= -1598.2 ( 0K) Us= -880.79 a=0.80 m= 102 MOV A
<Uslt(12,6,1)>= 161.73300 -174.53702 -867.98883 kcal/mol
Nidmc= 9500 E=-.340466E+04 N= 199 <N>= 131.9639 Nmn,Nmx= 8 203 id acc=0.10011 ngf= 19306 Pcav=0.71504 is= -201
N= 9600 E=-.3434986E+04 <E>= -2729.84 Emn= -3435.0 ( 9K) Emx= -1598.2 ( 0K) Us= -885.19 a=0.80 m= 40 MOV A
<Uslt(12,6,1)>= 162.29509 -175.33737 -872.15155 kcal/mol
Nidmc= 9600 E=-.343410E+04 N= 202 <N>= 132.6740 Nmn,Nmx= 8 203 id acc=0.09958 ngf= 19264 Pcav=0.71348 is= -204
N= 9700 E=-.3451229E+04 <E>= -2737.26 Emn= -3458.3 ( 9K) Emx= -1598.2 ( 0K) Us= -889.60 a=0.80 m= 101 MOV A
<Uslt(12,6,1)>= 162.98660 -176.19127 -876.39703 kcal/mol
Nidmc= 9700 E=-.345695E+04 N= 200 <N>= 133.3772 Nmn,Nmx= 8 203 id acc=0.09938 ngf= 19335 Pcav=0.71630 is= 201
N= 9800 E=-.3473031E+04 <E>= -2744.74 Emn= -3479.0 ( 9K) Emx= -1598.2 ( 0K) Us= -893.95 a=0.80 m= 77 MOV A
<Uslt(12,6,1)>= 163.73607 -177.06084 -880.62299 kcal/mol
Nidmc= 9800 E=-.346713E+04 N= 202 <N>= 134.0664 Nmn,Nmx= 8 203 id acc=0.09878 ngf= 19299 Pcav=0.71478 is= -204
N= 9900 E=-.3501904E+04 <E>= -2752.25 Emn= -3502.6 ( 9K) Emx= -1598.2 ( 0K) Us= -898.28 a=0.80 m= 32 MOV A
<Uslt(12,6,1)>= 164.48097 -177.90222 -884.86017 kcal/mol
Nidmc= 9900 E=-.350251E+04 N= 205 <N>= 134.7670 Nmn,Nmx= 8 205 id acc=0.09808 ngf= 19255 Pcav=0.71315 is= -207
N= 10000 E=-.3516761E+04 <E>= -2759.81 Emn= -3519.4 ( 9K) Emx= -1598.2 ( 0K) Us= -902.66 a=0.80 m= 70 MOV R
<Uslt(12,6,1)>= 165.22128 -178.75885 -889.11871 kcal/mol
Nidmc= 10000 E=-.351746E+04 N= 209 <N>= 135.4817 Nmn,Nmx= 8 209 id acc=0.09750 ngf= 19188 Pcav=0.71067 is= -211
ENERGY RESULTS:
Umbrella Sampling correction factor (if any) average= 0.10000E+01
Largest energy increase with an attempted move= 0.45810E+01 kcal/mol
Solute-solvent energy= -902.6781 SD= 340.8569 kcal/mol
Solute-solvent energy with inscribed sphere cutoff= -193.0782 SD= 71.86 kcal/mol Correlation coefficient= 0.96714
Solute solvent energy with inscribed sphere cutoff reweighted average= -0.3259 kcal/mol
Solute-solvent energy contributions: 0.16523E+03 (1/r**12) -0.17876E+03 (1/r**6) -0.88914E+03 (1/r) kcal/mol
Pressure= -0.221097E+03 atm Virial sum= 0.101625E+04 kcal/mol/A Solute virial sum= 0.368618E-05 kcal/mol/A
Virial sum components= 0.364798E+03 0.373504E+03 0.277948E+03
Solute virial sum components: 0.139509E-05 0.136203E-05 0.929056E-06
Nmc= 10000 Average number of solvent molecules= 135.4749 Solvent-solvent energy per solvent molecule= -0.137086E+02
Solute-solvent energy/solvent molecule= -0.666306E+01
Solute-solvent Coulomb energy/solvent molecule= -0.656313E+01
From Nmc= 0 to Nmc= 10000 <N,N>= 0.28573E+04 (rn,rnn,wsum= 0.2709499000E+07 0.4242151930E+09 0.2000000000E+05)
Note: Del N / Del B = <N,N>
The smallest and the greatest number of solvent molecules sampled= 7 208
The number distribution=
0 32 66 65 36 42 6 18
14 10 14 26 78 26 8 12
14 22 118 96 54 40 14 12
34 14 114 66 32 18 14 32
4 4 24 26 40 72 34 76
26 60 48 46 76 86 52 18
32 18 108 92 138 82 34 20
32 84 56 22 26 46 76 50
4 26 28 164 74 246 146 232
138 48 34 32 50 168 26 70
30 22 24 68 52 66 72 4
36 12 14 92 86 344 190 158
140 82 334 276 124 88 116 90
30 6 22 40 138 60 140 218
60 144 34 144 38 38 280 278
66 114 68 196 264 178 120 112
216 76 128 72 14 22 42 32
12 136 174 126 30 38 16 96
166 128 364 74 84 110 110 118
40 34 20 12 28 36 52 36
80 92 170 222 94 110 126 256
76 36 10 4 18 56 360 448
312 276 316 186 38 178 156 98
78 110 404 376 306 350 260 244
450 476 348 326 70 52 88 104
24 4
Solvent density from input estimate of solute volume= 0.203728E-02 molecs/A**3 0.060947 g/ml (input solute volume= 0.00 A**3)
Excess chemical potential= -0.231449E+01
Solvent density from grid estimate of solute volume= 0.21689E-02 molecs/A**3 0.0649 g/ml (estimated solute volume= 4034.2 A**3)
Constant volume excess heat capacity= 0.33887E+02 cal/mol deg
Isothermal compressibility (using input solute volume) = 345.21439 atm**(-1)
Isothermal compressibility (using estimated solute volume) = 324.27136 atm**(-1)
Expansivity-p*beta/kT= -1.30067 deg**(-1)
<U,U>= 0.25813E+06 <N,N>= 0.28573E+04 <U,N>=-0.27115E+05
nocavf=
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0
ninstr=
0 11 17 16 7 10 1 5 3 3 4 7 20 5 2
3 3 6 32 22 14 9 3 3 9 3 31 15 8 4
3 8 1 1 6 7 11 18 9 17 7 15 12 12 21
20 12 4 8 5 27 26 33 19 8 6 7 22 13 6
7 11 19 12 1 7 8 41 19 62 37 57 33 12 9
7 13 42 6 18 7 6 6 17 13 16 18 1 9 3
4 23 23 88 45 40 35 20 86 67 30 22 29 22 7
2 5 10 35 15 35 55 15 35 9 37 8 11 71 68
17 27 18 49 67 44 29 29 55 17 33 17 3 6 10
8 3 35 43 31 8 9 4 25 42 32 90 18 22 28
27 29 10 8 5 3 7 9 13 9 21 23 43 55 23
28 31 65 18 9 2 1 5 15 92 111 79 68 78 46
9 45 39 24 20 28 103 94 78 83 67 61 114 119 86
80 16 13 22 26 6 1
No random insertions were needed
The number of insertion and deletion attempts= 5000 5000
The number of insertions= 587 the number of deletions= 388
The number of times the last molecule was deleted= 34
SAMPLING-RELATED RESULTS:
Number of force-cuts applied= 0 accepted= 0
The number of neighbour-table updates= 399
Maximum solvent acceptance rate= 1.000 at stepsize 0.08 max/2 at 0.47 max/3 at 0.47 max/5 at 0.47
Maximum of Pacc*|r| at |r|= 0.438 Maximum of Pacc*|r|**2 at |r|= 0.438
Testing for solvents not moved in 5 successive trys - this would normally occur with probability 1/( 50*nmolec)=0.000095
Solvent 21 c= 3.8 -12.2 -10.1 Eb= -21.501 E(slt-slv/12-6-1)= 3.9 3.2 -16.8 ( 6 successive rejections)
Solvent 37 c= 5.3 2.9 14.8 Eb= -22.717 E(slt-slv/12-6-1)= 8.5 5.5 -28.1 ( 8 successive rejections)
Solvent 38 c= 0.7 6.1 -12.4 Eb= -22.441 E(slt-slv/12-6-1)= 3.6 2.6 -17.9 ( 6 successive rejections)
Solvent 57 c= 2.8 2.5 13.7 Eb= -16.003 E(slt-slv/12-6-1)= 8.6 5.7 -19.2 ( 7 successive rejections)
----- WARNING: above listed 4 solvent molecules were not moved in more than 5 successive trys
Largest number of successive rejections= 8 (for solvent 37)
The smallest, largest and mean solvent acceptance rates= 0.00000 1.00000 0.80040
CONFIGURATION SPACE EXPLORATION RESULTS:
QUANTUM CORRECTION RESULTS:
------ WARNING: Quantum correction calculations with the grand canonical ensemble most probably are wrong and are unchecked
Quantum corr: solute, solvent <F**2>= 0.0000E+00 0.3015E+02
Solute, solvent mass= 6517.5957 18.0154 a.m.u.
Solute, solvent <T(i)**2>= 0.0000E+00 0.0000E+00 0.0000E+00 0.9070E+01 0.8646E+01 0.9282E+01
Solute, solvent moments of inertia= 0.2064E+10 0.1588E+10 0.1353E+10 0.2106E+04 0.3226E+04 0.1120E+04
Solute, solvent intermolecular quantum correction=-0.7353E-10 0.8604E+06 kcal/mol
The oldest position is 2072 configurations old for solvent 57 probability of getting stuck= 0.211E-04
+++++ file bpti.ckp was succesfully positioned, number of records skipped= 0
Average from 1 to 10000 : <U>= -0.2759847E+04 <Uslt>= -0.9026781E+03
Average from 1 to 10000 : <Uslt(12,6,1)>= 0.1652254E+03 -0.1787633E+03 -0.8891401E+03
<N>= 135.4749
Checkpoint file is saved on file bpti.ckp at Nmc= 10000
+++++ Run number is incremented to 2
+++++ Closing unit 11
----- Unsuccessful attempt to open file bpti.2.ckp as OLD
+++++ UNFORMATTED file bpti.2.ckp as unit 11, Mode=NEW, type= 1 has been opened
+++++ Closing unit 10
+++++ FORMATTED file bpti.2.crd as unit 10, Mode=OLD, type= 2 has been opened
+++++ Configuration saved on file bpti.2.crd in MMC ascii format at Nmc= 10000 ( 209 solvent molecules 1728 atoms)
Current coordinates are saved on file bpti.2.crd
Date: Tue May 25 14:29:45 2021
Unix hostname: lh06c10
Unix directory: /hpc/users/mezeim01/mmc/examples
MMC> Input line 929 : STOP
Default key set: SLFT
Default key set: BASC
+++++ Closing and deleting unit 11 (file was empty)
+++++ UNFORMATTED file bpti.2.ckp as unit 11, Mode=NEW, type= 1 has been opened
Basic self test passed (is= 71 Nmc= 10000) Edev= 0.652E-03
Basic self test passed (is= 1 Nmc= 10000) Edev= 0.652E-03
+++++ Closing and deleting unit 11
Date: Tue May 25 14:29:45 2021
Unix hostname: lh06c10
Unix directory: /hpc/users/mezeim01/mmc/examples
+++++ Closing unit 10
----- at least 4 WARNING messages were issued
>>>>> at least 2 OVERRIDE messages were issued
Normal termination at nMC= 10000