Ticket #8195: MARCpeptide.mol2

File MARCpeptide.mol2, 13.1 KB (added by kristen.browne@…, 3 years ago)

Added by email2trac

Line 
1@<TRIPOS>MOLECULE
2*****
3 130 128 0 0 0
4SMALL
5GASTEIGER
6
7@<TRIPOS>ATOM
8 1 N 0.0000 0.0000 0.0000 N.3 1 MET1 -0.3199
9 2 CA 1.4587 0.0000 0.0000 C.3 1 MET1 0.0830
10 3 C 1.8942 0.0000 1.4743 C.2 1 MET1 0.2305
11 4 O 1.0990 0.0000 2.4118 O.2 1 MET1 -0.2741
12 5 CB 1.9976 1.2285 -0.7458 C.3 1 MET1 -0.0202
13 6 CG 3.4800 1.0986 -1.0899 C.3 1 MET1 -0.0047
14 7 SD 4.0301 2.5537 -2.0382 S.3 1 MET1 -0.1641
15 8 CE 5.7292 2.0344 -2.3760 C.3 1 MET1 -0.0181
16 9 HA 1.8003 -0.9257 -0.4781 H 1 MET1 0.0554
17 10 HB1 1.8296 2.1294 -0.1398 H 1 MET1 0.0293
18 11 HB2 1.4254 1.3620 -1.6735 H 1 MET1 0.0293
19 12 HG1 3.6491 0.1993 -1.6914 H 1 MET1 0.0377
20 13 HG2 4.0887 1.0367 -0.1844 H 1 MET1 0.0377
21 14 HE1 6.2722 1.8753 -1.4408 H 1 MET1 0.0340
22 15 HE2 6.2385 2.8164 -2.9454 H 1 MET1 0.0340
23 16 HE3 5.7351 1.1148 -2.9668 H 1 MET1 0.0340
24 17 H -0.4690 0.4440 0.7846 H 1 MET1 0.1189
25 18 HN -0.5080 0.0767 -0.8765 H 1 MET1 0.1189
26 19 N 3.1969 -0.0000 1.7881 N.am 2 ALA2 -0.3030
27 20 CA 3.6093 0.0002 3.1842 C.3 2 ALA2 0.0966
28 21 C 5.1465 0.0002 3.2248 C.2 2 ALA2 0.2337
29 22 O 5.8478 -0.0000 2.2147 O.2 2 ALA2 -0.2738
30 23 HN 3.9035 -0.0915 1.0632 H 2 ALA2 0.1495
31 24 HA 3.2498 0.9259 3.6482 H 2 ALA2 0.0592
32 25 CB 3.0507 -1.2079 3.9269 C.3 2 ALA2 -0.0381
33 26 1HB 1.9570 -1.2297 3.8827 H 2 ALA2 0.0252
34 27 2HB 3.4196 -2.1429 3.4904 H 2 ALA2 0.0252
35 28 3HB 3.3443 -1.1967 4.9819 H 2 ALA2 0.0252
36 29 N 5.7856 0.0003 4.4026 N.am 3 ARG3 -0.3025
37 30 CA 7.2451 0.0001 4.4411 C.3 3 ARG3 0.0995
38 31 C 7.6384 0.0004 5.9296 C.2 3 ARG3 0.2340
39 32 O 6.8102 0.0008 6.8392 O.2 3 ARG3 -0.2738
40 33 CB 7.8044 1.2224 3.6980 C.3 3 ARG3 -0.0231
41 34 1HB 7.6250 2.1330 4.2844 H 3 ARG3 0.0289
42 35 2HB 7.2621 1.3541 2.7532 H 3 ARG3 0.0289
43 36 CG 9.2959 1.1071 3.3833 C.3 3 ARG3 -0.0201
44 37 1HG 9.5068 0.1429 2.9046 H 3 ARG3 0.0296
45 38 2HG 9.8816 1.1376 4.3082 H 3 ARG3 0.0296
46 39 CD 9.7619 2.2332 2.4662 C.3 3 ARG3 0.0646
47 40 1HD 9.5878 3.2113 2.9261 H 3 ARG3 0.0655
48 41 2HD 9.2274 2.1945 1.5125 H 3 ARG3 0.0655
49 42 NE 11.2005 2.0805 2.2494 N.pl3 3 ARG3 -0.2787
50 43 HE 11.7772 1.8766 3.0617 H 3 ARG3 0.2578
51 44 CZ 11.8327 2.2113 1.0561 C.cat 3 ARG3 0.3410
52 45 NH1 13.1017 2.1053 0.7687 N.pl3 3 ARG3 -0.2919
53 46 HH1 13.9162 2.1228 0.1405 H 3 ARG3 0.2545
54 47 1HH1 13.7809 1.8842 1.5091 H 3 ARG3 0.2545
55 48 NH2 11.3562 2.4885 -0.0865 N.pl3 3 ARG3 -0.2919
56 49 1HH2 10.3766 2.6577 -0.2246 H 3 ARG3 0.2545
57 50 2HH2 12.0012 2.5378 -0.8602 H 3 ARG3 0.2545
58 51 H 5.2984 0.2699 5.2538 H 3 ARG3 0.1495
59 52 HA 7.5900 -0.9317 3.9772 H 3 ARG3 0.0594
60 53 N 8.9315 0.0002 6.2809 N.am 4 CYS4 -0.3002
61 54 CA 9.3059 0.0007 7.6979 C.3 4 CYS4 0.1291
62 55 C 10.8460 0.0004 7.7272 C.2 4 CYS4 0.3261
63 56 O 11.5334 -0.0002 6.7061 O.2 4 CYS4 -0.2489
64 57 HA 8.9406 0.9417 8.1286 H 4 CYS4 0.0623
65 58 CB 8.7215 -1.2136 8.4316 C.3 4 CYS4 0.0195
66 59 HB1 7.6689 -1.3561 8.1689 H 4 CYS4 0.0397
67 60 SG 8.7909 -1.0684 10.2518 S.3 4 CYS4 -0.1759
68 61 HB2 9.2509 -2.1303 8.1454 H 4 CYS4 0.0397
69 62 HG 8.0421 -2.1511 10.5146 H 4 CYS4 0.1017
70 63 H 9.6810 -0.1333 5.6057 H 4 CYS4 0.1496
71 64 OXT 11.4394 0.0007 8.9410 O.3 4 CYS4 -0.4793
72 65 HO 10.8452 0.0012 9.8236 H 4 CYS4 0.2951
73 66 N 0.0000 0.0000 0.0000 N.3 1 MET1 -0.3199
74 67 CA 1.4587 0.0000 0.0000 C.3 1 MET1 0.0830
75 68 C 1.8942 0.0000 1.4743 C.2 1 MET1 0.2305
76 69 O 1.0990 0.0000 2.4118 O.2 1 MET1 -0.2741
77 70 CB 1.9976 1.2285 -0.7458 C.3 1 MET1 -0.0202
78 71 CG 3.4800 1.0986 -1.0899 C.3 1 MET1 -0.0047
79 72 SD 4.0301 2.5537 -2.0382 S.3 1 MET1 -0.1641
80 73 CE 5.7292 2.0344 -2.3760 C.3 1 MET1 -0.0181
81 74 HA 1.8003 -0.9257 -0.4781 H 1 MET1 0.0554
82 75 HB1 1.8296 2.1294 -0.1398 H 1 MET1 0.0293
83 76 HB2 1.4254 1.3620 -1.6735 H 1 MET1 0.0293
84 77 HG1 3.6491 0.1993 -1.6914 H 1 MET1 0.0377
85 78 HG2 4.0887 1.0367 -0.1844 H 1 MET1 0.0377
86 79 HE1 6.2722 1.8753 -1.4408 H 1 MET1 0.0340
87 80 HE2 6.2385 2.8164 -2.9454 H 1 MET1 0.0340
88 81 HE3 5.7351 1.1148 -2.9668 H 1 MET1 0.0340
89 82 H -0.4690 0.4440 0.7846 H 1 MET1 0.1189
90 83 HN -0.5080 0.0767 -0.8765 H 1 MET1 0.1189
91 84 N 3.1969 -0.0000 1.7881 N.am 2 ALA2 -0.3030
92 85 CA 3.6093 0.0002 3.1842 C.3 2 ALA2 0.0966
93 86 C 5.1465 0.0002 3.2248 C.2 2 ALA2 0.2337
94 87 O 5.8478 -0.0000 2.2147 O.2 2 ALA2 -0.2738
95 88 HN 3.9035 -0.0915 1.0632 H 2 ALA2 0.1495
96 89 HA 3.2498 0.9259 3.6482 H 2 ALA2 0.0592
97 90 CB 3.0507 -1.2079 3.9269 C.3 2 ALA2 -0.0381
98 91 1HB 1.9570 -1.2297 3.8827 H 2 ALA2 0.0252
99 92 2HB 3.4196 -2.1429 3.4904 H 2 ALA2 0.0252
100 93 3HB 3.3443 -1.1967 4.9819 H 2 ALA2 0.0252
101 94 N 5.7856 0.0003 4.4026 N.am 3 ARG3 -0.3025
102 95 CA 7.2451 0.0001 4.4411 C.3 3 ARG3 0.0995
103 96 C 7.6384 0.0004 5.9296 C.2 3 ARG3 0.2340
104 97 O 6.8102 0.0008 6.8392 O.2 3 ARG3 -0.2738
105 98 CB 7.8044 1.2224 3.6980 C.3 3 ARG3 -0.0231
106 99 1HB 7.6250 2.1330 4.2844 H 3 ARG3 0.0289
107 100 2HB 7.2621 1.3541 2.7532 H 3 ARG3 0.0289
108 101 CG 9.2959 1.1071 3.3833 C.3 3 ARG3 -0.0201
109 102 1HG 9.5068 0.1429 2.9046 H 3 ARG3 0.0296
110 103 2HG 9.8816 1.1376 4.3082 H 3 ARG3 0.0296
111 104 CD 9.7619 2.2332 2.4662 C.3 3 ARG3 0.0646
112 105 1HD 9.5878 3.2113 2.9261 H 3 ARG3 0.0655
113 106 2HD 9.2274 2.1945 1.5125 H 3 ARG3 0.0655
114 107 NE 11.2005 2.0805 2.2494 N.pl3 3 ARG3 -0.2787
115 108 HE 11.7772 1.8766 3.0617 H 3 ARG3 0.2578
116 109 CZ 11.8327 2.2113 1.0561 C.cat 3 ARG3 0.3410
117 110 NH1 13.1017 2.1053 0.7687 N.pl3 3 ARG3 -0.2919
118 111 HH1 13.9162 2.1228 0.1405 H 3 ARG3 0.2545
119 112 1HH1 13.7809 1.8842 1.5091 H 3 ARG3 0.2545
120 113 NH2 11.3562 2.4885 -0.0865 N.pl3 3 ARG3 -0.2919
121 114 1HH2 10.3766 2.6577 -0.2246 H 3 ARG3 0.2545
122 115 2HH2 12.0012 2.5378 -0.8602 H 3 ARG3 0.2545
123 116 H 5.2984 0.2699 5.2538 H 3 ARG3 0.1495
124 117 HA 7.5900 -0.9317 3.9772 H 3 ARG3 0.0594
125 118 N 8.9315 0.0002 6.2809 N.am 4 CYS4 -0.3002
126 119 CA 9.3059 0.0007 7.6979 C.3 4 CYS4 0.1291
127 120 C 10.8460 0.0004 7.7272 C.2 4 CYS4 0.3261
128 121 O 11.5334 -0.0002 6.7061 O.2 4 CYS4 -0.2489
129 122 HA 8.9406 0.9417 8.1286 H 4 CYS4 0.0623
130 123 CB 8.7215 -1.2136 8.4316 C.3 4 CYS4 0.0195
131 124 HB1 7.6689 -1.3561 8.1689 H 4 CYS4 0.0397
132 125 SG 8.7909 -1.0684 10.2518 S.3 4 CYS4 -0.1759
133 126 HB2 9.2509 -2.1303 8.1454 H 4 CYS4 0.0397
134 127 HG 8.0421 -2.1511 10.5146 H 4 CYS4 0.1017
135 128 H 9.6810 -0.1333 5.6057 H 4 CYS4 0.1496
136 129 OXT 11.4394 0.0007 8.9410 O.3 4 CYS4 -0.4793
137 130 HO 10.8452 0.0012 9.8236 H 4 CYS4 0.2951
138@<TRIPOS>BOND
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