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|
*******************************************************************************
** **
** MOPAC v22.0.6 **
** **
*******************************************************************************
** Digital Object Identifier (DOI): 10.5281/zenodo.6511958 **
** Visit the DOI location for information on how to cite this program. **
*******************************************************************************
PM7 CALCULATION RESULTS
*******************************************************************************
* CALCULATION DONE: Thu Apr 13 11:25:40 2023 *
* XENO - RENAME PROTEIN FRAGMENTS AND SMALL MOLECULES
* START_RES - STARTING RESIDUE NUMBERS DEFINED
* Keyword: START_RES=(10B 20B 30B 31B 32B 33B)
* CHAINS - PDB CHAIN LETTERS EXPLICITLY DEFINED
* Keyword: CHAINS=(BBBBBB)
* RESIDUES - DETERMINE THE SEQUENCE OF RESIDUES
* 0SCF - AFTER READING AND PRINTING DATA, STOP
* T= - A TIME OF 172800.0 SECONDS REQUESTED
* DUMP=N - RESTART FILE WRITTEN EVERY 7200.0 SECONDS REQUESTED
* HTML - WRITE HTML SCRIPT TO READ PDB FILE USING JSMOL
*******************************************************************************
START_RES=(10B 20B 30B 31B 32B 33B) CHAINS=(BBBBBB) 0scf HTML residues XENO=(B11=H2S;B33=BEN)
ATOM CHEMICAL X Y Z
NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS)
1 N 0.00000000 * 0.00000000 * 0.00000000 *
2 C 1.46300000 * 0.00000000 * 0.00000000 *
3 C 2.06000000 * 1.42400000 * 0.00000000 *
4 O 3.25200000 * 1.58800000 * 0.20400000 *
5 C 2.02400000 * -0.79600000 * -1.17800000 *
6 C 2.44500000 * -2.15900000 * -0.73100000 *
7 O 2.59600000 * -2.54500000 * 0.40800000 *
8 O 2.68000000 * -2.96000000 * -1.78100000 *
9 H -0.32900000 * -0.41800000 * 0.85900000 *
10 H -0.32900000 * 0.95300000 * -0.06700000 *
11 H 1.70600000 * -0.50000000 * 0.93800000 *
12 H 2.88900000 * -0.27300000 * -1.58600000 *
13 H 1.25500000 * -0.89600000 * -1.94400000 *
14 H 2.97800000 * -3.86000000 * -1.46400000 *
15 N 1.19600000 * 2.47600000 * -0.11700000 *
16 C 1.68500000 * 3.84600000 * -0.12600000 *
17 C 1.30500000 * 4.56200000 * 1.18000000 *
18 O 2.02300000 * 5.47400000 * 1.57900000 *
19 C 1.19100000 * 4.64300000 * -1.34500000 *
20 C -0.31100000 * 4.88300000 * -1.43800000 *
21 C -1.07700000 * 3.71100000 * -1.96900000 *
22 O -2.31100000 * 4.08700000 * -2.34700000 *
23 O -0.73900000 * 2.55200000 * -2.06500000 *
24 H 0.20300000 * 2.30800000 * -0.19900000 *
25 H 2.76600000 * 3.73300000 * -0.20200000 *
26 H 1.51600000 * 4.08500000 * -2.22300000 *
27 H 1.70200000 * 5.60500000 * -1.30500000 *
28 H -0.46700000 * 5.73700000 * -2.09700000 *
29 H -0.66900000 * 5.11600000 * -0.43500000 *
30 H -2.82200000 * 3.29600000 * -2.68200000 *
31 N 0.20400000 * 4.19200000 * 1.89200000 *
32 C -0.18500000 * 4.94900000 * 3.08300000 *
33 C -0.68200000 * 3.98000000 * 4.16700000 *
34 O -1.40500000 * 3.03200000 * 3.92800000 *
35 C -1.37000000 * 5.89100000 * 2.77400000 *
36 C -0.89500000 * 7.21700000 * 2.20300000 *
37 S -0.26000000 * 8.31500000 * 3.52700000 *
38 C -1.47800000 * 9.65100000 * 3.56500000 *
39 H -0.34300000 * 3.39600000 * 1.59800000 *
40 H 0.71400000 * 5.49400000 * 3.37200000 *
41 H -1.91700000 * 6.07800000 * 3.69800000 *
42 H -2.02200000 * 5.40500000 * 2.04800000 *
43 H -0.09600000 * 7.02900000 * 1.48600000 *
44 H -1.73100000 * 7.70900000 * 1.70600000 *
45 H -1.19800000 * 10.37600000 * 4.32900000 *
46 H -1.50900000 * 10.14200000 * 2.59200000 *
47 H -2.46100000 * 9.24000000 * 3.79600000 *
48 N -0.35300000 * 4.32800000 * 5.45200000 *
49 C -0.80600000 * 3.50900000 * 6.57500000 *
50 C -1.66000000 * 4.43700000 * 7.46200000 *
51 O -1.14100000 * 5.35100000 * 8.09600000 *
52 C 0.38900000 * 3.00000000 * 7.39600000 *
53 C -0.10200000 * 2.07200000 * 8.50500000 *
54 C 1.05700000 * 1.46400000 * 9.31100000 *
55 N 2.12100000 * 2.39900000 * 9.71000000 *
56 C 1.82000000 * 3.51800000 * 10.51400000 *
57 N 0.68900000 * 3.44400000 * 11.34800000 *
58 N 2.72300000 * 4.46000000 * 10.56200000 *
59 H 0.20400000 * 5.15300000 * 5.62500000 *
60 H -1.35300000 * 2.65600000 * 6.17200000 *
61 H 0.90900000 * 3.84600000 * 7.84500000 *
62 H 1.06900000 * 2.44800000 * 6.74700000 *
63 H -0.73400000 * 2.63900000 * 9.18800000 *
64 H -0.67300000 * 1.25800000 * 8.05900000 *
65 H 0.66200000 * 1.03400000 * 10.23200000 *
66 H 1.53600000 * 0.68800000 * 8.71400000 *
67 H 3.11000000 * 2.13900000 * 9.33200000 *
68 H 0.52900000 * 4.16200000 * 12.05500000 *
69 H 0.02900000 * 2.67300000 * 11.24600000 *
70 H 2.63600000 * 5.21600000 * 11.24200000 *
71 N -3.00100000 * 4.25300000 * 7.56900000 *
72 C -3.83300000 * 5.27300000 * 8.22100000 *
73 C -3.87900000 * 5.12600000 * 9.75200000 *
74 O -3.70400000 * 4.08400000 * 10.35600000 *
75 C -3.80600000 * 3.30200000 * 6.77900000 *
76 C -5.26000000 * 5.06800000 * 7.67200000 *
77 C -5.27500000 * 3.65800000 * 7.06900000 *
78 H -3.38200000 * 6.23800000 * 7.98900000 *
79 H -3.62300000 * 2.27200000 * 7.08600000 *
80 H -3.61900000 * 3.41100000 * 5.71100000 *
81 H -5.49500000 * 5.79100000 * 6.89100000 *
82 H -6.00500000 * 5.12300000 * 8.46600000 *
83 H -5.71500000 * 2.96900000 * 7.78900000 *
84 H -5.86800000 * 3.66900000 * 6.15500000 *
85 N -4.25900000 * 6.28000000 * 10.38900000 *
86 C -4.48600000 * 6.33900000 * 11.83600000 *
87 C -5.49600000 * 7.48300000 * 12.05700000 *
88 O -5.48100000 * 8.49600000 * 11.37400000 *
89 C -3.18000000 * 6.66500000 * 12.56900000 *
90 S -3.41900000 * 6.89600000 * 14.36700000 *
91 H -4.39200000 * 7.12900000 * 9.85900000 *
92 H -4.84600000 * 5.36800000 * 12.17500000 *
93 H -2.47700000 * 5.84500000 * 12.42400000 *
94 H -2.76500000 * 7.58700000 * 12.16100000 *
95 H -2.64500000 * 7.11100000 * 14.94600000 *
96 N -6.44800000 * 7.28900000 * 13.01800000 *
97 C -7.40900000 * 8.35100000 * 13.31300000 *
98 C -6.81100000 * 9.20200000 * 14.45700000 *
99 O -6.65300000 * 8.76000000 * 15.58600000 *
100 C -8.74900000 * 7.74200000 * 13.77400000 *
101 O -6.57800000 * 10.19200000 * 14.29300000 *
102 C -9.66500000 * 7.51600000 * 12.63800000 *
103 C -10.08900000 * 6.30700000 * 12.10600000 *
104 N -11.01500000 * 6.53700000 * 11.08200000 *
105 C -10.35100000 * 8.55800000 * 11.92200000 *
106 C -11.20700000 * 7.91200000 * 10.97200000 *
107 C -10.33500000 * 9.95300000 * 12.00200000 *
108 C -12.06100000 * 8.64500000 * 10.13700000 *
109 C -11.18300000 * 10.67000000 * 11.18100000 *
110 C -12.04400000 * 10.02000000 * 10.27100000 *
111 H -6.48600000 * 6.41400000 * 13.52200000 *
112 H -7.56200000 * 8.92400000 * 12.39800000 *
113 H -9.21900000 * 8.42900000 * 14.47800000 *
114 H -8.54800000 * 6.78900000 * 14.26300000 *
115 H -6.25200000 * 10.61100000 * 15.14000000 *
116 H -9.69600000 * 5.37000000 * 12.50100000 *
117 H -11.51500000 * 5.90700000 * 10.47100000 *
118 H -9.67300000 * 10.47600000 * 12.69200000 *
119 H -12.72000000 * 8.17700000 * 9.40600000 *
120 H -11.19600000 * 11.75900000 * 11.22800000 *
121 H -12.70800000 * 10.63500000 * 9.66400000 *
122 N -5.65100000 * 21.73100000 * 21.99100000 *
123 C -4.96000000 * 22.58700000 * 22.94500000 *
124 C -5.96300000 * 23.51400000 * 23.64900000 *
125 O -6.98200000 * 23.93400000 * 23.13600000 *
126 C -3.94600000 * 23.49700000 * 22.21500000 *
127 C -2.68000000 * 22.74600000 * 21.94700000 *
128 C -2.55400000 * 21.95900000 * 20.80200000 *
129 C -1.62100000 * 22.83500000 * 22.85300000 *
130 C -1.35500000 * 21.29900000 * 20.54400000 *
131 C -0.43000000 * 22.16100000 * 22.59800000 *
132 C -0.29300000 * 21.40100000 * 21.43900000 *
133 H -5.47200000 * 20.76500000 * 22.22600000 *
134 H -6.64200000 * 21.91900000 * 22.03800000 *
135 H -4.48000000 * 21.89500000 * 23.63700000 *
136 H -3.72000000 * 24.36100000 * 22.84000000 *
137 H -4.37200000 * 23.82500000 * 21.26700000 *
138 H -3.39100000 * 21.86000000 * 20.11000000 *
139 H -1.72600000 * 23.43200000 * 23.75900000 *
140 H -1.24900000 * 20.70100000 * 19.63900000 *
141 H 0.39600000 * 22.22800000 * 23.30600000 *
142 H 0.64500000 * 20.88600000 * 21.23200000 *
143 N -5.63300000 * 23.85400000 * 24.94600000 *
144 C -6.33700000 * 24.96600000 * 25.57800000 *
145 C -5.75800000 * 26.26600000 * 24.98800000 *
146 O -4.61700000 * 26.32600000 * 24.55600000 *
147 C -6.11500000 * 24.96000000 * 27.10300000 *
148 C -7.42000000 * 25.14900000 * 27.87300000 *
149 C -7.96400000 * 26.54300000 * 27.69800000 *
150 O -8.69700000 * 26.85100000 * 26.75300000 *
151 N -7.59300000 * 27.50700000 * 28.58100000 *
152 H -4.91800000 * 23.33700000 * 25.43700000 *
153 H -7.39800000 * 24.83800000 * 25.36400000 *
154 H -5.43300000 * 25.77200000 * 27.35500000 *
155 H -5.67300000 * 24.00400000 * 27.38300000 *
156 H -7.23100000 * 24.97200000 * 28.93200000 *
157 H -8.15300000 * 24.43300000 * 27.50200000 *
158 H -7.12600000 * 28.25000000 * 28.08000000 *
159 H -8.41700000 * 27.86700000 * 29.04100000 *
160 N -6.57900000 * 27.36100000 * 24.95000000 *
161 C -6.19800000 * 28.53800000 * 24.17500000 *
162 C -5.10500000 * 29.37000000 * 24.85900000 *
163 O -4.46600000 * 30.18500000 * 24.21100000 *
164 C -7.39800000 * 29.45800000 * 23.92000000 *
165 C -8.55000000 * 28.76300000 * 23.16400000 *
166 C -9.52700000 * 29.83900000 * 22.68000000 *
167 C -8.03800000 * 27.92600000 * 21.99200000 *
168 H -7.45100000 * 27.35600000 * 25.45900000 *
169 H -5.82400000 * 28.09700000 * 23.25100000 *
170 H -7.78900000 * 29.80500000 * 24.87700000 *
171 H -7.07200000 * 30.30900000 * 23.32100000 *
172 H -9.06000000 * 28.06900000 * 23.83200000 *
173 H -9.87700000 * 30.42100000 * 23.53200000 *
174 H -9.02200000 * 30.49700000 * 21.97300000 *
175 H -10.37700000 * 29.36400000 * 22.19000000 *
176 H -7.34600000 * 27.16900000 * 22.36100000 *
177 H -8.87900000 * 27.44000000 * 21.49800000 *
178 H -7.52400000 * 28.57300000 * 21.28100000 *
179 N -4.88300000 * 29.22200000 * 26.20900000 *
180 C -3.70300000 * 29.81900000 * 26.83700000 *
181 C -2.49900000 * 28.84500000 * 26.85600000 *
182 O -1.48300000 * 29.13300000 * 27.47800000 *
183 C -4.02100000 * 30.22200000 * 28.28200000 *
184 C -4.27100000 * 29.03200000 * 29.14200000 *
185 O -4.89100000 * 28.03300000 * 28.80600000 *
186 O -3.71000000 * 29.11700000 * 30.34900000 *
187 H -5.53600000 * 28.69900000 * 26.77400000 *
188 H -3.48400000 * 30.68700000 * 26.21500000 *
189 H -2.55400000 * 27.90000000 * 26.31500000 *
190 H -4.91100000 * 30.85200000 * 28.28000000 *
191 H -3.17300000 * 30.77800000 * 28.68300000 *
192 H -3.88500000 * 28.28000000 * 30.86700000 *
193 S 2.13700000 * 12.53400000 * 23.50400000 *
194 O 2.04300000 * 10.99600000 * 24.33300000 *
195 O 2.97300000 * 13.69200000 * 24.51600000 *
196 O 2.90500000 * 12.35900000 * 22.18500000 *
197 O 0.71800000 * 13.04300000 * 23.20700000 *
198 H 2.25800000 * 10.37900000 * 25.20600000 *
199 H -0.05500000 * 13.80300000 * 23.32200000 *
200 P 0.40200000 * 13.86800000 * 18.90100000 *
201 O 0.23700000 * 12.24400000 * 19.63600000 *
202 O 1.27000000 * 14.95000000 * 20.03300000 *
203 O 1.21200000 * 13.75600000 * 17.55900000 *
204 O -1.22300000 * 14.53800000 * 18.56300000 *
205 H 0.41300000 * 11.56200000 * 20.46800000 *
206 H 2.07800000 * 14.02400000 * 16.95400000 *
207 H -1.97500000 * 15.31300000 * 18.71400000 *
208 O 7.27100000 * 17.15300000 * 31.38800000 *
209 H 8.22800000 * 17.15300000 * 31.38800000 *
210 H 7.03300000 * 17.66700000 * 32.15900000 *
211 C -5.25400000 * 24.48500000 * 5.26800000 *
212 C -4.94100000 * 23.29700000 * 4.70500000 *
213 C -4.60100000 * 22.08800000 * 5.59800000 *
214 C -4.61600000 * 22.21600000 * 6.94300000 *
215 C -4.97300000 * 23.57100000 * 7.58400000 *
216 C -5.27100000 * 24.63100000 * 6.80100000 *
217 H -4.92900000 * 23.19300000 * 3.62000000 *
218 H -4.34800000 * 21.13000000 * 5.14400000 *
219 H -4.37500000 * 21.36100000 * 7.57500000 *
220 H -4.98400000 * 23.67400000 * 8.66900000 *
221 H -5.49500000 * 25.34000000 * 4.63600000 *
222 H -5.52400000 * 25.59000000 * 7.25400000 *
CARTESIAN COORDINATES
NO. ATOM X Y Z
1 N 0.0000 0.0000 0.0000
2 C 1.4630 0.0000 0.0000
3 C 2.0600 1.4240 0.0000
4 O 3.2520 1.5880 0.2040
5 C 2.0240 -0.7960 -1.1780
6 C 2.4450 -2.1590 -0.7310
7 O 2.5960 -2.5450 0.4080
8 O 2.6800 -2.9600 -1.7810
9 H -0.3290 -0.4180 0.8590
10 H -0.3290 0.9530 -0.0670
11 H 1.7060 -0.5000 0.9380
12 H 2.8890 -0.2730 -1.5860
13 H 1.2550 -0.8960 -1.9440
14 H 2.9780 -3.8600 -1.4640
15 N 1.1960 2.4760 -0.1170
16 C 1.6850 3.8460 -0.1260
17 C 1.3050 4.5620 1.1800
18 O 2.0230 5.4740 1.5790
19 C 1.1910 4.6430 -1.3450
20 C -0.3110 4.8830 -1.4380
21 C -1.0770 3.7110 -1.9690
22 O -2.3110 4.0870 -2.3470
23 O -0.7390 2.5520 -2.0650
24 H 0.2030 2.3080 -0.1990
25 H 2.7660 3.7330 -0.2020
26 H 1.5160 4.0850 -2.2230
27 H 1.7020 5.6050 -1.3050
28 H -0.4670 5.7370 -2.0970
29 H -0.6690 5.1160 -0.4350
30 H -2.8220 3.2960 -2.6820
31 N 0.2040 4.1920 1.8920
32 C -0.1850 4.9490 3.0830
33 C -0.6820 3.9800 4.1670
34 O -1.4050 3.0320 3.9280
35 C -1.3700 5.8910 2.7740
36 C -0.8950 7.2170 2.2030
37 S -0.2600 8.3150 3.5270
38 C -1.4780 9.6510 3.5650
39 H -0.3430 3.3960 1.5980
40 H 0.7140 5.4940 3.3720
41 H -1.9170 6.0780 3.6980
42 H -2.0220 5.4050 2.0480
43 H -0.0960 7.0290 1.4860
44 H -1.7310 7.7090 1.7060
45 H -1.1980 10.3760 4.3290
46 H -1.5090 10.1420 2.5920
47 H -2.4610 9.2400 3.7960
48 N -0.3530 4.3280 5.4520
49 C -0.8060 3.5090 6.5750
50 C -1.6600 4.4370 7.4620
51 O -1.1410 5.3510 8.0960
52 C 0.3890 3.0000 7.3960
53 C -0.1020 2.0720 8.5050
54 C 1.0570 1.4640 9.3110
55 N 2.1210 2.3990 9.7100
56 C 1.8200 3.5180 10.5140
57 N 0.6890 3.4440 11.3480
58 N 2.7230 4.4600 10.5620
59 H 0.2040 5.1530 5.6250
60 H -1.3530 2.6560 6.1720
61 H 0.9090 3.8460 7.8450
62 H 1.0690 2.4480 6.7470
63 H -0.7340 2.6390 9.1880
64 H -0.6730 1.2580 8.0590
65 H 0.6620 1.0340 10.2320
66 H 1.5360 0.6880 8.7140
67 H 3.1100 2.1390 9.3320
68 H 0.5290 4.1620 12.0550
69 H 0.0290 2.6730 11.2460
70 H 2.6360 5.2160 11.2420
71 N -3.0010 4.2530 7.5690
72 C -3.8330 5.2730 8.2210
73 C -3.8790 5.1260 9.7520
74 O -3.7040 4.0840 10.3560
75 C -3.8060 3.3020 6.7790
76 C -5.2600 5.0680 7.6720
77 C -5.2750 3.6580 7.0690
78 H -3.3820 6.2380 7.9890
79 H -3.6230 2.2720 7.0860
80 H -3.6190 3.4110 5.7110
81 H -5.4950 5.7910 6.8910
82 H -6.0050 5.1230 8.4660
83 H -5.7150 2.9690 7.7890
84 H -5.8680 3.6690 6.1550
85 N -4.2590 6.2800 10.3890
86 C -4.4860 6.3390 11.8360
87 C -5.4960 7.4830 12.0570
88 O -5.4810 8.4960 11.3740
89 C -3.1800 6.6650 12.5690
90 S -3.4190 6.8960 14.3670
91 H -4.3920 7.1290 9.8590
92 H -4.8460 5.3680 12.1750
93 H -2.4770 5.8450 12.4240
94 H -2.7650 7.5870 12.1610
95 H -2.6450 7.1110 14.9460
96 N -6.4480 7.2890 13.0180
97 C -7.4090 8.3510 13.3130
98 C -6.8110 9.2020 14.4570
99 O -6.6530 8.7600 15.5860
100 C -8.7490 7.7420 13.7740
101 O -6.5780 10.1920 14.2930
102 C -9.6650 7.5160 12.6380
103 C -10.0890 6.3070 12.1060
104 N -11.0150 6.5370 11.0820
105 C -10.3510 8.5580 11.9220
106 C -11.2070 7.9120 10.9720
107 C -10.3350 9.9530 12.0020
108 C -12.0610 8.6450 10.1370
109 C -11.1830 10.6700 11.1810
110 C -12.0440 10.0200 10.2710
111 H -6.4860 6.4140 13.5220
112 H -7.5620 8.9240 12.3980
113 H -9.2190 8.4290 14.4780
114 H -8.5480 6.7890 14.2630
115 H -6.2520 10.6110 15.1400
116 H -9.6960 5.3700 12.5010
117 H -11.5150 5.9070 10.4710
118 H -9.6730 10.4760 12.6920
119 H -12.7200 8.1770 9.4060
120 H -11.1960 11.7590 11.2280
121 H -12.7080 10.6350 9.6640
122 N -5.6510 21.7310 21.9910
123 C -4.9600 22.5870 22.9450
124 C -5.9630 23.5140 23.6490
125 O -6.9820 23.9340 23.1360
126 C -3.9460 23.4970 22.2150
127 C -2.6800 22.7460 21.9470
128 C -2.5540 21.9590 20.8020
129 C -1.6210 22.8350 22.8530
130 C -1.3550 21.2990 20.5440
131 C -0.4300 22.1610 22.5980
132 C -0.2930 21.4010 21.4390
133 H -5.4720 20.7650 22.2260
134 H -6.6420 21.9190 22.0380
135 H -4.4800 21.8950 23.6370
136 H -3.7200 24.3610 22.8400
137 H -4.3720 23.8250 21.2670
138 H -3.3910 21.8600 20.1100
139 H -1.7260 23.4320 23.7590
140 H -1.2490 20.7010 19.6390
141 H 0.3960 22.2280 23.3060
142 H 0.6450 20.8860 21.2320
143 N -5.6330 23.8540 24.9460
144 C -6.3370 24.9660 25.5780
145 C -5.7580 26.2660 24.9880
146 O -4.6170 26.3260 24.5560
147 C -6.1150 24.9600 27.1030
148 C -7.4200 25.1490 27.8730
149 C -7.9640 26.5430 27.6980
150 O -8.6970 26.8510 26.7530
151 N -7.5930 27.5070 28.5810
152 H -4.9180 23.3370 25.4370
153 H -7.3980 24.8380 25.3640
154 H -5.4330 25.7720 27.3550
155 H -5.6730 24.0040 27.3830
156 H -7.2310 24.9720 28.9320
157 H -8.1530 24.4330 27.5020
158 H -7.1260 28.2500 28.0800
159 H -8.4170 27.8670 29.0410
160 N -6.5790 27.3610 24.9500
161 C -6.1980 28.5380 24.1750
162 C -5.1050 29.3700 24.8590
163 O -4.4660 30.1850 24.2110
164 C -7.3980 29.4580 23.9200
165 C -8.5500 28.7630 23.1640
166 C -9.5270 29.8390 22.6800
167 C -8.0380 27.9260 21.9920
168 H -7.4510 27.3560 25.4590
169 H -5.8240 28.0970 23.2510
170 H -7.7890 29.8050 24.8770
171 H -7.0720 30.3090 23.3210
172 H -9.0600 28.0690 23.8320
173 H -9.8770 30.4210 23.5320
174 H -9.0220 30.4970 21.9730
175 H -10.3770 29.3640 22.1900
176 H -7.3460 27.1690 22.3610
177 H -8.8790 27.4400 21.4980
178 H -7.5240 28.5730 21.2810
179 N -4.8830 29.2220 26.2090
180 C -3.7030 29.8190 26.8370
181 C -2.4990 28.8450 26.8560
182 O -1.4830 29.1330 27.4780
183 C -4.0210 30.2220 28.2820
184 C -4.2710 29.0320 29.1420
185 O -4.8910 28.0330 28.8060
186 O -3.7100 29.1170 30.3490
187 H -5.5360 28.6990 26.7740
188 H -3.4840 30.6870 26.2150
189 H -2.5540 27.9000 26.3150
190 H -4.9110 30.8520 28.2800
191 H -3.1730 30.7780 28.6830
192 H -3.8850 28.2800 30.8670
193 S 2.1370 12.5340 23.5040
194 O 2.0430 10.9960 24.3330
195 O 2.9730 13.6920 24.5160
196 O 2.9050 12.3590 22.1850
197 O 0.7180 13.0430 23.2070
198 H 2.2580 10.3790 25.2060
199 H -0.0550 13.8030 23.3220
200 P 0.4020 13.8680 18.9010
201 O 0.2370 12.2440 19.6360
202 O 1.2700 14.9500 20.0330
203 O 1.2120 13.7560 17.5590
204 O -1.2230 14.5380 18.5630
205 H 0.4130 11.5620 20.4680
206 H 2.0780 14.0240 16.9540
207 H -1.9750 15.3130 18.7140
208 O 7.2710 17.1530 31.3880
209 H 8.2280 17.1530 31.3880
210 H 7.0330 17.6670 32.1590
211 C -5.2540 24.4850 5.2680
212 C -4.9410 23.2970 4.7050
213 C -4.6010 22.0880 5.5980
214 C -4.6160 22.2160 6.9430
215 C -4.9730 23.5710 7.5840
216 C -5.2710 24.6310 6.8010
217 H -4.9290 23.1930 3.6200
218 H -4.3480 21.1300 5.1440
219 H -4.3750 21.3610 7.5750
220 H -4.9840 23.6740 8.6690
221 H -5.4950 25.3400 4.6360
222 H -5.5240 25.5900 7.2540
General Reference for PM7:
"Optimization of Parameters for Semiempirical Methods VI: More Modifications to the
NDDO Approximations and Re-optimization of Parameters", J. J. P. Stewart, J. Mol. Mod., 1:32, 19 (2013)
https://link.springer.com/article/10.1007/s00894-012-1667-x
Empirical Formula: C69 H105 N16 O28 S3 P = 222 atoms
MOLECULAR POINT GROUP : C1
Ligand names that have been changed by XENO keyword
Residue No. Calculated name XENO name
1 33 B HET BEN
Residue names that have been changed
Residue No. Calculated name XENO name
1 11 B GLU H2S
RESIDUE SEQUENCE IN PROTEIN Chain: B
1 2 3 4 5 6 7 8 9 10
0 ASP
10 H2S MET ARG PRO CYS TRP
RESIDUE SEQUENCE IN PROTEIN FRAGMENT: 2 Chain: B
1 2 3 4 5 6 7 8 9 10
10 PHE
20 GLN LEU ASP
RESIDUE SEQUENCE IN PROTEIN Chain: B
0 D XMRPCW
RESIDUE SEQUENCE IN PROTEIN FRAGMENT: 2 Chain: B
10 F QLD
Residue names that have changed
Original residue name Calculated residue name
11 B GLU 11 B H2S
12 B XXX 12 B MET
33 B HET 33 B BEN
GEOMETRY OF SYSTEM SUPPLIED
*HEADER data-set: G:\tm\Check on TERs
*REMARK MOPAC 2012, Version: 15.339W Date: Dec 05 2015 10:16
*REMARK 3 PO4 = Phosphate res: 31
*REMARK 3 BEN = Not identified; C 6 H 6 = 12 atoms res: 33
START_RES=(10B 20B 30B 31B 32B 33B) CHAINS=(BBBBBB) 0scf HTML
N(ATOM 1 N ASP B 10) 0.00000000 +1 0.00000000 +1 0.00000000 +1
C(ATOM 2 CA ASP B 10) 1.46300000 +1 0.00000000 +1 0.00000000 +1
C(ATOM 3 C ASP B 10) 2.06000000 +1 1.42400000 +1 0.00000000 +1
O(ATOM 4 O ASP B 10) 3.25200000 +1 1.58800000 +1 0.20400000 +1
C(ATOM 5 CB ASP B 10) 2.02400000 +1 -0.79600000 +1 -1.17800000 +1
C(ATOM 6 CG ASP B 10) 2.44500000 +1 -2.15900000 +1 -0.73100000 +1
O(ATOM 7 OD1 ASP B 10) 2.59600000 +1 -2.54500000 +1 0.40800000 +1
O(ATOM 8 OD2 ASP B 10) 2.68000000 +1 -2.96000000 +1 -1.78100000 +1
H(ATOM 9 1H ASP B 10) -0.32900000 +1 -0.41800000 +1 0.85900000 +1
H(ATOM 10 2H ASP B 10) -0.32900000 +1 0.95300000 +1 -0.06700000 +1
H(ATOM 11 HA ASP B 10) 1.70600000 +1 -0.50000000 +1 0.93800000 +1
H(ATOM 12 1HB ASP B 10) 2.88900000 +1 -0.27300000 +1 -1.58600000 +1
H(ATOM 13 2HB ASP B 10) 1.25500000 +1 -0.89600000 +1 -1.94400000 +1
H(ATOM 14 HD2 ASP B 10) 2.97800000 +1 -3.86000000 +1 -1.46400000 +1
N(ATOM 15 N H2S B 11) 1.19600000 +1 2.47600000 +1 -0.11700000 +1
C(ATOM 16 CA H2S B 11) 1.68500000 +1 3.84600000 +1 -0.12600000 +1
C(ATOM 17 C H2S B 11) 1.30500000 +1 4.56200000 +1 1.18000000 +1
O(ATOM 18 O H2S B 11) 2.02300000 +1 5.47400000 +1 1.57900000 +1
C(ATOM 19 CB H2S B 11) 1.19100000 +1 4.64300000 +1 -1.34500000 +1
C(ATOM 20 CG H2S B 11) -0.31100000 +1 4.88300000 +1 -1.43800000 +1
C(ATOM 21 CD H2S B 11) -1.07700000 +1 3.71100000 +1 -1.96900000 +1
O(ATOM 22 OE1 H2S B 11) -2.31100000 +1 4.08700000 +1 -2.34700000 +1
O(ATOM 23 OE2 H2S B 11) -0.73900000 +1 2.55200000 +1 -2.06500000 +1
H(ATOM 24 H H2S B 11) 0.20300000 +1 2.30800000 +1 -0.19900000 +1
H(ATOM 25 HA H2S B 11) 2.76600000 +1 3.73300000 +1 -0.20200000 +1
H(ATOM 26 1HB H2S B 11) 1.51600000 +1 4.08500000 +1 -2.22300000 +1
H(ATOM 27 2HB H2S B 11) 1.70200000 +1 5.60500000 +1 -1.30500000 +1
H(ATOM 28 1HG H2S B 11) -0.46700000 +1 5.73700000 +1 -2.09700000 +1
H(ATOM 29 2HG H2S B 11) -0.66900000 +1 5.11600000 +1 -0.43500000 +1
H(ATOM 30 HE1 H2S B 11) -2.82200000 +1 3.29600000 +1 -2.68200000 +1
N(ATOM 31 N MET B 12) 0.20400000 +1 4.19200000 +1 1.89200000 +1
C(ATOM 32 CA MET B 12) -0.18500000 +1 4.94900000 +1 3.08300000 +1
C(ATOM 33 C MET B 12) -0.68200000 +1 3.98000000 +1 4.16700000 +1
O(ATOM 34 O MET B 12) -1.40500000 +1 3.03200000 +1 3.92800000 +1
C(ATOM 35 CB MET B 12) -1.37000000 +1 5.89100000 +1 2.77400000 +1
C(ATOM 36 CG MET B 12) -0.89500000 +1 7.21700000 +1 2.20300000 +1
S(ATOM 37 SD MET B 12) -0.26000000 +1 8.31500000 +1 3.52700000 +1
C(ATOM 38 CE MET B 12) -1.47800000 +1 9.65100000 +1 3.56500000 +1
H(ATOM 39 H MET B 12) -0.34300000 +1 3.39600000 +1 1.59800000 +1
H(ATOM 40 HA MET B 12) 0.71400000 +1 5.49400000 +1 3.37200000 +1
H(ATOM 41 1HB MET B 12) -1.91700000 +1 6.07800000 +1 3.69800000 +1
H(ATOM 42 2HB MET B 12) -2.02200000 +1 5.40500000 +1 2.04800000 +1
H(ATOM 43 1HG MET B 12) -0.09600000 +1 7.02900000 +1 1.48600000 +1
H(ATOM 44 2HG MET B 12) -1.73100000 +1 7.70900000 +1 1.70600000 +1
H(ATOM 45 1HE MET B 12) -1.19800000 +1 10.37600000 +1 4.32900000 +1
H(ATOM 46 2HE MET B 12) -1.50900000 +1 10.14200000 +1 2.59200000 +1
H(ATOM 47 3HE MET B 12) -2.46100000 +1 9.24000000 +1 3.79600000 +1
N(ATOM 48 N ARG B 13) -0.35300000 +1 4.32800000 +1 5.45200000 +1
C(ATOM 49 CA ARG B 13) -0.80600000 +1 3.50900000 +1 6.57500000 +1
C(ATOM 50 C ARG B 13) -1.66000000 +1 4.43700000 +1 7.46200000 +1
O(ATOM 51 O ARG B 13) -1.14100000 +1 5.35100000 +1 8.09600000 +1
C(ATOM 52 CB ARG B 13) 0.38900000 +1 3.00000000 +1 7.39600000 +1
C(ATOM 53 CG ARG B 13) -0.10200000 +1 2.07200000 +1 8.50500000 +1
C(ATOM 54 CD ARG B 13) 1.05700000 +1 1.46400000 +1 9.31100000 +1
N(ATOM 55 NE ARG B 13) 2.12100000 +1 2.39900000 +1 9.71000000 +1
C(ATOM 56 CZ ARG B 13) 1.82000000 +1 3.51800000 +1 10.51400000 +1
N(ATOM 57 NH1 ARG B 13) 0.68900000 +1 3.44400000 +1 11.34800000 +1
N(ATOM 58 NH2 ARG B 13) 2.72300000 +1 4.46000000 +1 10.56200000 +1
H(ATOM 59 H ARG B 13) 0.20400000 +1 5.15300000 +1 5.62500000 +1
H(ATOM 60 HA ARG B 13) -1.35300000 +1 2.65600000 +1 6.17200000 +1
H(ATOM 61 1HB ARG B 13) 0.90900000 +1 3.84600000 +1 7.84500000 +1
H(ATOM 62 2HB ARG B 13) 1.06900000 +1 2.44800000 +1 6.74700000 +1
H(ATOM 63 1HG ARG B 13) -0.73400000 +1 2.63900000 +1 9.18800000 +1
H(ATOM 64 2HG ARG B 13) -0.67300000 +1 1.25800000 +1 8.05900000 +1
H(ATOM 65 1HD ARG B 13) 0.66200000 +1 1.03400000 +1 10.23200000 +1
H(ATOM 66 2HD ARG B 13) 1.53600000 +1 0.68800000 +1 8.71400000 +1
H(ATOM 67 HE ARG B 13) 3.11000000 +1 2.13900000 +1 9.33200000 +1
H(ATOM 68 1HH1 ARG B 13) 0.52900000 +1 4.16200000 +1 12.05500000 +1
H(ATOM 69 2HH1 ARG B 13) 0.02900000 +1 2.67300000 +1 11.24600000 +1
H(ATOM 70 HH2 ARG B 13) 2.63600000 +1 5.21600000 +1 11.24200000 +1
N(ATOM 71 N PRO B 14) -3.00100000 +1 4.25300000 +1 7.56900000 +1
C(ATOM 72 CA PRO B 14) -3.83300000 +1 5.27300000 +1 8.22100000 +1
C(ATOM 73 C PRO B 14) -3.87900000 +1 5.12600000 +1 9.75200000 +1
O(ATOM 74 O PRO B 14) -3.70400000 +1 4.08400000 +1 10.35600000 +1
C(ATOM 75 CD PRO B 14) -3.80600000 +1 3.30200000 +1 6.77900000 +1
C(ATOM 76 CB PRO B 14) -5.26000000 +1 5.06800000 +1 7.67200000 +1
C(ATOM 77 CG PRO B 14) -5.27500000 +1 3.65800000 +1 7.06900000 +1
H(ATOM 78 HA PRO B 14) -3.38200000 +1 6.23800000 +1 7.98900000 +1
H(ATOM 79 1HD PRO B 14) -3.62300000 +1 2.27200000 +1 7.08600000 +1
H(ATOM 80 2HD PRO B 14) -3.61900000 +1 3.41100000 +1 5.71100000 +1
H(ATOM 81 1HB PRO B 14) -5.49500000 +1 5.79100000 +1 6.89100000 +1
H(ATOM 82 2HB PRO B 14) -6.00500000 +1 5.12300000 +1 8.46600000 +1
H(ATOM 83 1HG PRO B 14) -5.71500000 +1 2.96900000 +1 7.78900000 +1
H(ATOM 84 2HG PRO B 14) -5.86800000 +1 3.66900000 +1 6.15500000 +1
N(ATOM 85 N CYS B 15) -4.25900000 +1 6.28000000 +1 10.38900000 +1
C(ATOM 86 CA CYS B 15) -4.48600000 +1 6.33900000 +1 11.83600000 +1
C(ATOM 87 C CYS B 15) -5.49600000 +1 7.48300000 +1 12.05700000 +1
O(ATOM 88 O CYS B 15) -5.48100000 +1 8.49600000 +1 11.37400000 +1
C(ATOM 89 CB CYS B 15) -3.18000000 +1 6.66500000 +1 12.56900000 +1
S(ATOM 90 SG CYS B 15) -3.41900000 +1 6.89600000 +1 14.36700000 +1
H(ATOM 91 H CYS B 15) -4.39200000 +1 7.12900000 +1 9.85900000 +1
H(ATOM 92 HA CYS B 15) -4.84600000 +1 5.36800000 +1 12.17500000 +1
H(ATOM 93 1HB CYS B 15) -2.47700000 +1 5.84500000 +1 12.42400000 +1
H(ATOM 94 2HB CYS B 15) -2.76500000 +1 7.58700000 +1 12.16100000 +1
H(ATOM 95 HG CYS B 15) -2.64500000 +1 7.11100000 +1 14.94600000 +1
N(ATOM 96 N TRP B 16) -6.44800000 +1 7.28900000 +1 13.01800000 +1
C(ATOM 97 CA TRP B 16) -7.40900000 +1 8.35100000 +1 13.31300000 +1
C(ATOM 98 C TRP B 16) -6.81100000 +1 9.20200000 +1 14.45700000 +1
O(ATOM 99 O TRP B 16) -6.65300000 +1 8.76000000 +1 15.58600000 +1
C(ATOM 100 CB TRP B 16) -8.74900000 +1 7.74200000 +1 13.77400000 +1
O(ATOM 101 OXT TRP B 16) -6.57800000 +1 10.19200000 +1 14.29300000 +1
C(ATOM 102 CG TRP B 16) -9.66500000 +1 7.51600000 +1 12.63800000 +1
C(ATOM 103 CD1 TRP B 16) -10.08900000 +1 6.30700000 +1 12.10600000 +1
N(ATOM 104 NE1 TRP B 16) -11.01500000 +1 6.53700000 +1 11.08200000 +1
C(ATOM 105 CD2 TRP B 16) -10.35100000 +1 8.55800000 +1 11.92200000 +1
C(ATOM 106 CE2 TRP B 16) -11.20700000 +1 7.91200000 +1 10.97200000 +1
C(ATOM 107 CE3 TRP B 16) -10.33500000 +1 9.95300000 +1 12.00200000 +1
C(ATOM 108 CZ2 TRP B 16) -12.06100000 +1 8.64500000 +1 10.13700000 +1
C(ATOM 109 CZ3 TRP B 16) -11.18300000 +1 10.67000000 +1 11.18100000 +1
C(ATOM 110 CH2 TRP B 16) -12.04400000 +1 10.02000000 +1 10.27100000 +1
H(ATOM 111 H TRP B 16) -6.48600000 +1 6.41400000 +1 13.52200000 +1
H(ATOM 112 HA TRP B 16) -7.56200000 +1 8.92400000 +1 12.39800000 +1
H(ATOM 113 1HB TRP B 16) -9.21900000 +1 8.42900000 +1 14.47800000 +1
H(ATOM 114 2HB TRP B 16) -8.54800000 +1 6.78900000 +1 14.26300000 +1
H(ATOM 115 HXT TRP B 16) -6.25200000 +1 10.61100000 +1 15.14000000 +1
H(ATOM 116 HD1 TRP B 16) -9.69600000 +1 5.37000000 +1 12.50100000 +1
H(ATOM 117 HE1 TRP B 16) -11.51500000 +1 5.90700000 +1 10.47100000 +1
H(ATOM 118 HE3 TRP B 16) -9.67300000 +1 10.47600000 +1 12.69200000 +1
H(ATOM 119 HZ2 TRP B 16) -12.72000000 +1 8.17700000 +1 9.40600000 +1
H(ATOM 120 HZ3 TRP B 16) -11.19600000 +1 11.75900000 +1 11.22800000 +1
H(ATOM 121 HH2 TRP B 16) -12.70800000 +1 10.63500000 +1 9.66400000 +1
N(ATOM 122 N PHE B 20) -5.65100000 +1 21.73100000 +1 21.99100000 +1
C(ATOM 123 CA PHE B 20) -4.96000000 +1 22.58700000 +1 22.94500000 +1
C(ATOM 124 C PHE B 20) -5.96300000 +1 23.51400000 +1 23.64900000 +1
O(ATOM 125 O PHE B 20) -6.98200000 +1 23.93400000 +1 23.13600000 +1
C(ATOM 126 CB PHE B 20) -3.94600000 +1 23.49700000 +1 22.21500000 +1
C(ATOM 127 CG PHE B 20) -2.68000000 +1 22.74600000 +1 21.94700000 +1
C(ATOM 128 CD1 PHE B 20) -2.55400000 +1 21.95900000 +1 20.80200000 +1
C(ATOM 129 CD2 PHE B 20) -1.62100000 +1 22.83500000 +1 22.85300000 +1
C(ATOM 130 CE1 PHE B 20) -1.35500000 +1 21.29900000 +1 20.54400000 +1
C(ATOM 131 CE2 PHE B 20) -0.43000000 +1 22.16100000 +1 22.59800000 +1
C(ATOM 132 CZ PHE B 20) -0.29300000 +1 21.40100000 +1 21.43900000 +1
H(ATOM 133 1H PHE B 20) -5.47200000 +1 20.76500000 +1 22.22600000 +1
H(ATOM 134 2H PHE B 20) -6.64200000 +1 21.91900000 +1 22.03800000 +1
H(ATOM 135 HA PHE B 20) -4.48000000 +1 21.89500000 +1 23.63700000 +1
H(ATOM 136 1HB PHE B 20) -3.72000000 +1 24.36100000 +1 22.84000000 +1
H(ATOM 137 2HB PHE B 20) -4.37200000 +1 23.82500000 +1 21.26700000 +1
H(ATOM 138 HD1 PHE B 20) -3.39100000 +1 21.86000000 +1 20.11000000 +1
H(ATOM 139 HD2 PHE B 20) -1.72600000 +1 23.43200000 +1 23.75900000 +1
H(ATOM 140 HE1 PHE B 20) -1.24900000 +1 20.70100000 +1 19.63900000 +1
H(ATOM 141 HE2 PHE B 20) 0.39600000 +1 22.22800000 +1 23.30600000 +1
H(ATOM 142 HZ PHE B 20) 0.64500000 +1 20.88600000 +1 21.23200000 +1
N(ATOM 143 N GLN B 21) -5.63300000 +1 23.85400000 +1 24.94600000 +1
C(ATOM 144 CA GLN B 21) -6.33700000 +1 24.96600000 +1 25.57800000 +1
C(ATOM 145 C GLN B 21) -5.75800000 +1 26.26600000 +1 24.98800000 +1
O(ATOM 146 O GLN B 21) -4.61700000 +1 26.32600000 +1 24.55600000 +1
C(ATOM 147 CB GLN B 21) -6.11500000 +1 24.96000000 +1 27.10300000 +1
C(ATOM 148 CG GLN B 21) -7.42000000 +1 25.14900000 +1 27.87300000 +1
C(ATOM 149 CD GLN B 21) -7.96400000 +1 26.54300000 +1 27.69800000 +1
O(ATOM 150 OE1 GLN B 21) -8.69700000 +1 26.85100000 +1 26.75300000 +1
N(ATOM 151 NE2 GLN B 21) -7.59300000 +1 27.50700000 +1 28.58100000 +1
H(ATOM 152 H GLN B 21) -4.91800000 +1 23.33700000 +1 25.43700000 +1
H(ATOM 153 HA GLN B 21) -7.39800000 +1 24.83800000 +1 25.36400000 +1
H(ATOM 154 1HB GLN B 21) -5.43300000 +1 25.77200000 +1 27.35500000 +1
H(ATOM 155 2HB GLN B 21) -5.67300000 +1 24.00400000 +1 27.38300000 +1
H(ATOM 156 1HG GLN B 21) -7.23100000 +1 24.97200000 +1 28.93200000 +1
H(ATOM 157 2HG GLN B 21) -8.15300000 +1 24.43300000 +1 27.50200000 +1
H(ATOM 158 1HE2 GLN B 21) -7.12600000 +1 28.25000000 +1 28.08000000 +1
H(ATOM 159 2HE2 GLN B 21) -8.41700000 +1 27.86700000 +1 29.04100000 +1
N(ATOM 160 N LEU B 22) -6.57900000 +1 27.36100000 +1 24.95000000 +1
C(ATOM 161 CA LEU B 22) -6.19800000 +1 28.53800000 +1 24.17500000 +1
C(ATOM 162 C LEU B 22) -5.10500000 +1 29.37000000 +1 24.85900000 +1
O(ATOM 163 O LEU B 22) -4.46600000 +1 30.18500000 +1 24.21100000 +1
C(ATOM 164 CB LEU B 22) -7.39800000 +1 29.45800000 +1 23.92000000 +1
C(ATOM 165 CG LEU B 22) -8.55000000 +1 28.76300000 +1 23.16400000 +1
C(ATOM 166 CD1 LEU B 22) -9.52700000 +1 29.83900000 +1 22.68000000 +1
C(ATOM 167 CD2 LEU B 22) -8.03800000 +1 27.92600000 +1 21.99200000 +1
H(ATOM 168 H LEU B 22) -7.45100000 +1 27.35600000 +1 25.45900000 +1
H(ATOM 169 HA LEU B 22) -5.82400000 +1 28.09700000 +1 23.25100000 +1
H(ATOM 170 1HB LEU B 22) -7.78900000 +1 29.80500000 +1 24.87700000 +1
H(ATOM 171 2HB LEU B 22) -7.07200000 +1 30.30900000 +1 23.32100000 +1
H(ATOM 172 HG LEU B 22) -9.06000000 +1 28.06900000 +1 23.83200000 +1
H(ATOM 173 1HD1 LEU B 22) -9.87700000 +1 30.42100000 +1 23.53200000 +1
H(ATOM 174 2HD1 LEU B 22) -9.02200000 +1 30.49700000 +1 21.97300000 +1
H(ATOM 175 3HD1 LEU B 22) -10.37700000 +1 29.36400000 +1 22.19000000 +1
H(ATOM 176 1HD2 LEU B 22) -7.34600000 +1 27.16900000 +1 22.36100000 +1
H(ATOM 177 2HD2 LEU B 22) -8.87900000 +1 27.44000000 +1 21.49800000 +1
H(ATOM 178 3HD2 LEU B 22) -7.52400000 +1 28.57300000 +1 21.28100000 +1
N(ATOM 179 N ASP B 23) -4.88300000 +1 29.22200000 +1 26.20900000 +1
C(ATOM 180 CA ASP B 23) -3.70300000 +1 29.81900000 +1 26.83700000 +1
C(ATOM 181 C ASP B 23) -2.49900000 +1 28.84500000 +1 26.85600000 +1
O(ATOM 182 O ASP B 23) -1.48300000 +1 29.13300000 +1 27.47800000 +1
C(ATOM 183 CB ASP B 23) -4.02100000 +1 30.22200000 +1 28.28200000 +1
C(ATOM 184 CG ASP B 23) -4.27100000 +1 29.03200000 +1 29.14200000 +1
O(ATOM 185 OD1 ASP B 23) -4.89100000 +1 28.03300000 +1 28.80600000 +1
O(ATOM 186 OD2 ASP B 23) -3.71000000 +1 29.11700000 +1 30.34900000 +1
H(ATOM 187 H ASP B 23) -5.53600000 +1 28.69900000 +1 26.77400000 +1
H(ATOM 188 HA ASP B 23) -3.48400000 +1 30.68700000 +1 26.21500000 +1
H(ATOM 189 HXT ASP B 23) -2.55400000 +1 27.90000000 +1 26.31500000 +1
H(ATOM 190 1HB ASP B 23) -4.91100000 +1 30.85200000 +1 28.28000000 +1
H(ATOM 191 2HB ASP B 23) -3.17300000 +1 30.77800000 +1 28.68300000 +1
H(ATOM 192 HD2 ASP B 23) -3.88500000 +1 28.28000000 +1 30.86700000 +1
S(HETATM 193 S SO4 B 30) 2.13700000 +1 12.53400000 +1 23.50400000 +1
O(HETATM 194 O1 SO4 B 30) 2.04300000 +1 10.99600000 +1 24.33300000 +1
O(HETATM 195 O2 SO4 B 30) 2.97300000 +1 13.69200000 +1 24.51600000 +1
O(HETATM 196 O3 SO4 B 30) 2.90500000 +1 12.35900000 +1 22.18500000 +1
O(HETATM 197 O4 SO4 B 30) 0.71800000 +1 13.04300000 +1 23.20700000 +1
H(HETATM 198 H1 SO4 B 30) 2.25800000 +1 10.37900000 +1 25.20600000 +1
H(HETATM 199 H4 SO4 B 30) -0.05500000 +1 13.80300000 +1 23.32200000 +1
P(HETATM 200 P PO4 B 31) 0.40200000 +1 13.86800000 +1 18.90100000 +1
O(HETATM 201 O1 PO4 B 31) 0.23700000 +1 12.24400000 +1 19.63600000 +1
O(HETATM 202 O2 PO4 B 31) 1.27000000 +1 14.95000000 +1 20.03300000 +1
O(HETATM 203 O3 PO4 B 31) 1.21200000 +1 13.75600000 +1 17.55900000 +1
O(HETATM 204 O4 PO4 B 31) -1.22300000 +1 14.53800000 +1 18.56300000 +1
H(HETATM 205 H1 PO4 B 31) 0.41300000 +1 11.56200000 +1 20.46800000 +1
H(HETATM 206 H3 PO4 B 31) 2.07800000 +1 14.02400000 +1 16.95400000 +1
H(HETATM 207 H4 PO4 B 31) -1.97500000 +1 15.31300000 +1 18.71400000 +1
O(HETATM 208 O HOH B 32) 7.27100000 +1 17.15300000 +1 31.38800000 +1
H(HETATM 209 1H HOH B 32) 8.22800000 +1 17.15300000 +1 31.38800000 +1
H(HETATM 210 2H HOH B 32) 7.03300000 +1 17.66700000 +1 32.15900000 +1
C(HETATM 211 C1 BEN B 33) -5.25400000 +1 24.48500000 +1 5.26800000 +1
C(HETATM 212 C2 BEN B 33) -4.94100000 +1 23.29700000 +1 4.70500000 +1
C(HETATM 213 C3 BEN B 33) -4.60100000 +1 22.08800000 +1 5.59800000 +1
C(HETATM 214 C4 BEN B 33) -4.61600000 +1 22.21600000 +1 6.94300000 +1
C(HETATM 215 C5 BEN B 33) -4.97300000 +1 23.57100000 +1 7.58400000 +1
C(HETATM 216 C6 BEN B 33) -5.27100000 +1 24.63100000 +1 6.80100000 +1
H(HETATM 217 H2 BEN B 33) -4.92900000 +1 23.19300000 +1 3.62000000 +1
H(HETATM 218 H3 BEN B 33) -4.34800000 +1 21.13000000 +1 5.14400000 +1
H(HETATM 219 H4 BEN B 33) -4.37500000 +1 21.36100000 +1 7.57500000 +1
H(HETATM 220 H5 BEN B 33) -4.98400000 +1 23.67400000 +1 8.66900000 +1
H(HETATM 221 H1 BEN B 33) -5.49500000 +1 25.34000000 +1 4.63600000 +1
H(HETATM 222 H6 BEN B 33) -5.52400000 +1 25.59000000 +1 7.25400000 +1
Residue names that have been changed
Residue No. Calculated name XENO name
1 11 B GLU H2S
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* *
* JOB ENDED NORMALLY *
* *
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TOTAL JOB TIME: 0.02 SECONDS
== MOPAC DONE ==
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