struct
PSF
1 !NTITLE
REMARKS The first 10 residues of GB1
176 !NATOM
1 1 MET N NH3 -0.100000 14.0070 0
2 1 MET HT1 HC 0.260000 1.00800 0
3 1 MET HT2 HC 0.260000 1.00800 0
4 1 MET HT3 HC 0.260000 1.00800 0
5 1 MET CA CT 0.220000 12.0110 0
6 1 MET HA HA 0.100000 1.00800 0
7 1 MET CB CT -0.200000 12.0110 0
8 1 MET HB1 HA 0.100000 1.00800 0
9 1 MET HB2 HA 0.100000 1.00800 0
10 1 MET CG CT -0.115000 12.0110 0
11 1 MET HG1 HA 0.100000 1.00800 0
12 1 MET HG2 HA 0.100000 1.00800 0
13 1 MET SD S -0.170000 32.0600 0
14 1 MET CE CT -0.215000 12.0110 0
15 1 MET HE1 HA 0.100000 1.00800 0
16 1 MET HE2 HA 0.100000 1.00800 0
17 1 MET HE3 HA 0.100000 1.00800 0
18 1 MET C C 0.480000 12.0110 0
19 1 MET O O -0.480000 15.9990 0
20 2 THR N NH1 -0.360000 14.0070 0
21 2 THR HN H 0.260000 1.00800 0
22 2 THR CA CT 0.00000 12.0110 0
23 2 THR HA HA 0.100000 1.00800 0
24 2 THR CB CT 0.180000 12.0110 0
25 2 THR HB HA 0.100000 1.00800 0
26 2 THR OG1 OH -0.680000 15.9990 0
27 2 THR HG1 H 0.400000 1.00800 0
28 2 THR CG2 CT -0.300000 12.0110 0
29 2 THR HG21 HA 0.100000 1.00800 0
30 2 THR HG22 HA 0.100000 1.00800 0
31 2 THR HG23 HA 0.100000 1.00800 0
32 2 THR C C 0.480000 12.0110 0
33 2 THR O O -0.480000 15.9990 0
34 3 TYR N NH1 -0.360000 14.0070 0
35 3 TYR HN H 0.260000 1.00800 0
36 3 TYR CA CT 0.00000 12.0110 0
37 3 TYR HA HA 0.100000 1.00800 0
38 3 TYR CB CT -0.200000 12.0110 0
39 3 TYR HB1 HA 0.100000 1.00800 0
40 3 TYR HB2 HA 0.100000 1.00800 0
41 3 TYR CG CA 0.00000 12.0110 0
42 3 TYR CD1 CA -0.140000 12.0110 0
43 3 TYR HD1 HA 0.140000 1.00800 0
44 3 TYR CD2 CA -0.140000 12.0110 0
45 3 TYR HD2 HA 0.140000 1.00800 0
46 3 TYR CE1 CA -0.140000 12.0110 0
47 3 TYR HE1 HA 0.140000 1.00800 0
48 3 TYR CE2 CA -0.140000 12.0110 0
49 3 TYR HE2 HA 0.140000 1.00800 0
50 3 TYR CZ C 0.200000 12.0110 0
51 3 TYR OH OH -0.600000 15.9990 0
52 3 TYR HH H 0.400000 1.00800 0
53 3 TYR C C 0.480000 12.0110 0
54 3 TYR O O -0.480000 15.9990 0
55 4 LYS N NH1 -0.360000 14.0070 0
56 4 LYS HN H 0.260000 1.00800 0
57 4 LYS CA CT 0.00000 12.0110 0
58 4 LYS HA HA 0.100000 1.00800 0
59 4 LYS CB CT -0.200000 12.0110 0
60 4 LYS HB1 HA 0.100000 1.00800 0
61 4 LYS HB2 HA 0.100000 1.00800 0
62 4 LYS CG CT -0.200000 12.0110 0
63 4 LYS HG1 HA 0.100000 1.00800 0
64 4 LYS HG2 HA 0.100000 1.00800 0
65 4 LYS CD CT -0.200000 12.0110 0
66 4 LYS HD1 HA 0.100000 1.00800 0
67 4 LYS HD2 HA 0.100000 1.00800 0
68 4 LYS CE CT 0.305000 12.0110 0
69 4 LYS HE1 HA 0.100000 1.00800 0
70 4 LYS HE2 HA 0.100000 1.00800 0
71 4 LYS NZ NH3 -0.810000 14.0070 0
72 4 LYS HZ1 HC 0.435000 1.00800 0
73 4 LYS HZ2 HC 0.435000 1.00800 0
74 4 LYS HZ3 HC 0.435000 1.00800 0
75 4 LYS C C 0.480000 12.0110 0
76 4 LYS O O -0.480000 15.9990 0
77 5 LEU N NH1 -0.360000 14.0070 0
78 5 LEU HN H 0.260000 1.00800 0
79 5 LEU CA CT 0.00000 12.0110 0
80 5 LEU HA HA 0.100000 1.00800 0
81 5 LEU CB CT -0.200000 12.0110 0
82 5 LEU HB1 HA 0.100000 1.00800 0
83 5 LEU HB2 HA 0.100000 1.00800 0
84 5 LEU CG CT -0.100000 12.0110 0
85 5 LEU HG HA 0.100000 1.00800 0
86 5 LEU CD1 CT -0.300000 12.0110 0
87 5 LEU HD11 HA 0.100000 1.00800 0
88 5 LEU HD12 HA 0.100000 1.00800 0
89 5 LEU HD13 HA 0.100000 1.00800 0
90 5 LEU CD2 CT -0.300000 12.0110 0
91 5 LEU HD21 HA 0.100000 1.00800 0
92 5 LEU HD22 HA 0.100000 1.00800 0
93 5 LEU HD23 HA 0.100000 1.00800 0
94 5 LEU C C 0.480000 12.0110 0
95 5 LEU O O -0.480000 15.9990 0
96 6 ILE N NH1 -0.360000 14.0070 0
97 6 ILE HN H 0.260000 1.00800 0
98 6 ILE CA CT 0.00000 12.0110 0
99 6 ILE HA HA 0.100000 1.00800 0
100 6 ILE CB CT -0.100000 12.0110 0
101 6 ILE HB HA 0.100000 1.00800 0
102 6 ILE CG1 CT -0.200000 12.0110 0
103 6 ILE HG11 HA 0.100000 1.00800 0
104 6 ILE HG12 HA 0.100000 1.00800 0
105 6 ILE CG2 CT -0.300000 12.0110 0
106 6 ILE HG21 HA 0.100000 1.00800 0
107 6 ILE HG22 HA 0.100000 1.00800 0
108 6 ILE HG23 HA 0.100000 1.00800 0
109 6 ILE CD CT -0.300000 12.0110 0
110 6 ILE HD1 HA 0.100000 1.00800 0
111 6 ILE HD2 HA 0.100000 1.00800 0
112 6 ILE HD3 HA 0.100000 1.00800 0
113 6 ILE C C 0.480000 12.0110 0
114 6 ILE O O -0.480000 15.9990 0
115 7 LEU N NH1 -0.360000 14.0070 0
116 7 LEU HN H 0.260000 1.00800 0
117 7 LEU CA CT 0.00000 12.0110 0
118 7 LEU HA HA 0.100000 1.00800 0
119 7 LEU CB CT -0.200000 12.0110 0
120 7 LEU HB1 HA 0.100000 1.00800 0
121 7 LEU HB2 HA 0.100000 1.00800 0
122 7 LEU CG CT -0.100000 12.0110 0
123 7 LEU HG HA 0.100000 1.00800 0
124 7 LEU CD1 CT -0.300000 12.0110 0
125 7 LEU HD11 HA 0.100000 1.00800 0
126 7 LEU HD12 HA 0.100000 1.00800 0
127 7 LEU HD13 HA 0.100000 1.00800 0
128 7 LEU CD2 CT -0.300000 12.0110 0
129 7 LEU HD21 HA 0.100000 1.00800 0
130 7 LEU HD22 HA 0.100000 1.00800 0
131 7 LEU HD23 HA 0.100000 1.00800 0
132 7 LEU C C 0.480000 12.0110 0
133 7 LEU O O -0.480000 15.9990 0
134 8 ASN N NH1 -0.360000 14.0070 0
135 8 ASN HN H 0.260000 1.00800 0
136 8 ASN CA CT 0.00000 12.0110 0
137 8 ASN HA HA 0.100000 1.00800 0
138 8 ASN CB CT -0.200000 12.0110 0
139 8 ASN HB1 HA 0.100000 1.00800 0
140 8 ASN HB2 HA 0.100000 1.00800 0
141 8 ASN CG C 0.480000 12.0110 0
142 8 ASN OD1 O -0.480000 15.9990 0
143 8 ASN ND2 NH2 -0.520000 14.0070 0
144 8 ASN HD21 H 0.260000 1.00800 0
145 8 ASN HD22 H 0.260000 1.00800 0
146 8 ASN C C 0.480000 12.0110 0
147 8 ASN O O -0.480000 15.9990 0
148 9 GLY N NH1 -0.360000 14.0070 0
149 9 GLY HN H 0.260000 1.00800 0
150 9 GLY CA CT -0.100000 12.0110 0
151 9 GLY HA1 HA 0.100000 1.00800 0
152 9 GLY HA2 HA 0.100000 1.00800 0
153 9 GLY C C 0.480000 12.0110 0
154 9 GLY O O -0.480000 15.9990 0
155 10 LYS N NH1 -0.360000 14.0070 0
156 10 LYS HN H 0.260000 1.00800 0
157 10 LYS CA CT 0.00000 12.0110 0
158 10 LYS HA HA 0.100000 1.00800 0
159 10 LYS CB CT -0.200000 12.0110 0
160 10 LYS HB1 HA 0.100000 1.00800 0
161 10 LYS HB2 HA 0.100000 1.00800 0
162 10 LYS CG CT -0.200000 12.0110 0
163 10 LYS HG1 HA 0.100000 1.00800 0
164 10 LYS HG2 HA 0.100000 1.00800 0
165 10 LYS CD CT -0.200000 12.0110 0
166 10 LYS HD1 HA 0.100000 1.00800 0
167 10 LYS HD2 HA 0.100000 1.00800 0
168 10 LYS CE CT 0.305000 12.0110 0
169 10 LYS HE1 HA 0.100000 1.00800 0
170 10 LYS HE2 HA 0.100000 1.00800 0
171 10 LYS NZ NH3 -0.810000 14.0070 0
172 10 LYS HZ1 HC 0.435000 1.00800 0
173 10 LYS HZ2 HC 0.435000 1.00800 0
174 10 LYS HZ3 HC 0.435000 1.00800 0
175 10 LYS C C 0.480000 12.0110 0
176 10 LYS O O -0.480000 15.9990 0
176 !NBOND: bonds
1 5 5 6 5 7 7 8
7 9 7 10 10 11 10 12
10 13 13 14 14 15 14 16
14 17 5 18 18 19 2 1
3 1 4 1 20 21 20 22
22 23 22 24 24 25 24 26
26 27 24 28 28 29 28 30
28 31 22 32 32 33 18 20
34 35 34 36 36 37 36 38
38 39 38 40 38 41 41 42
42 43 41 44 44 45 42 46
46 47 44 48 48 49 46 50
48 50 50 51 51 52 36 53
53 54 32 34 55 56 55 57
57 58 57 59 59 60 59 61
59 62 62 63 62 64 62 65
65 66 65 67 65 68 68 69
68 70 68 71 71 72 71 73
71 74 57 75 75 76 53 55
77 78 77 79 79 80 79 81
81 82 81 83 81 84 84 85
84 86 86 87 86 88 86 89
84 90 90 91 90 92 90 93
79 94 94 95 75 77 96 97
96 98 98 99 98 100 100 101
100 102 102 103 102 104 100 105
105 106 105 107 105 108 102 109
109 110 109 111 109 112 98 113
113 114 94 96 115 116 115 117
117 118 117 119 119 120 119 121
119 122 122 123 122 124 124 125
124 126 124 127 122 128 128 129
128 130 128 131 117 132 132 133
113 115 134 135 134 136 136 137
136 138 138 139 138 140 138 141
141 142 141 143 143 144 143 145
136 146 146 147 132 134 148 149
148 150 150 151 150 152 150 153
153 154 146 148 155 156 155 157
157 158 157 159 159 160 159 161
159 162 162 163 162 164 162 165
165 166 165 167 165 168 168 169
168 170 168 171 171 172 171 173
171 174 157 175 175 176 153 155
322 !NTHETA: angles
1 5 6 1 5 7 1 5 18
6 5 7 6 5 18 5 7 8
5 7 9 5 7 10 7 5 18
8 7 9 8 7 10 9 7 10
7 10 11 7 10 12 7 10 13
11 10 12 11 10 13 12 10 13
10 13 14 13 14 15 13 14 16
13 14 17 15 14 16 15 14 17
16 14 17 5 18 19 2 1 3
3 1 4 3 1 5 2 1 4
2 1 5 4 1 5 21 20 22
20 22 23 20 22 24 20 22 32
23 22 24 23 22 32 22 24 25
22 24 26 22 24 28 24 22 32
25 24 26 25 24 28 24 26 27
26 24 28 24 28 29 24 28 30
24 28 31 29 28 30 29 28 31
30 28 31 22 32 33 5 18 20
19 18 20 18 20 22 18 20 21
35 34 36 34 36 37 34 36 38
34 36 53 37 36 38 37 36 53
36 38 39 36 38 40 36 38 41
38 36 53 39 38 40 39 38 41
40 38 41 38 41 42 38 41 44
41 42 43 42 41 44 41 42 46
43 42 46 41 44 45 41 44 48
45 44 48 42 46 47 42 46 50
47 46 50 44 48 49 44 48 50
49 48 50 46 50 48 46 50 51
48 50 51 50 51 52 36 53 54
22 32 34 33 32 34 32 34 36
32 34 35 56 55 57 55 57 58
55 57 59 55 57 75 58 57 59
58 57 75 57 59 60 57 59 61
57 59 62 59 57 75 60 59 61
60 59 62 61 59 62 59 62 63
59 62 64 59 62 65 63 62 64
63 62 65 64 62 65 62 65 66
62 65 67 62 65 68 66 65 67
66 65 68 67 65 68 65 68 69
65 68 70 65 68 71 69 68 70
69 68 71 70 68 71 68 71 72
68 71 73 68 71 74 72 71 73
72 71 74 73 71 74 57 75 76
36 53 55 54 53 55 53 55 57
53 55 56 78 77 79 77 79 80
77 79 81 77 79 94 80 79 81
80 79 94 79 81 82 79 81 83
79 81 84 81 79 94 82 81 83
82 81 84 83 81 84 81 84 85
81 84 86 81 84 90 85 84 86
85 84 90 84 86 87 84 86 88
84 86 89 86 84 90 87 86 88
87 86 89 88 86 89 84 90 91
84 90 92 84 90 93 91 90 92
91 90 93 92 90 93 79 94 95
57 75 77 76 75 77 75 77 79
75 77 78 97 96 98 96 98 99
96 98 100 96 98 113 99 98 100
99 98 113 98 100 101 98 100 102
98 100 105 100 98 113 101 100 102
101 100 105 100 102 103 100 102 104
102 100 105 100 102 109 103 102 104
103 102 109 104 102 109 100 105 106
100 105 107 100 105 108 106 105 107
106 105 108 107 105 108 102 109 110
102 109 111 102 109 112 110 109 111
110 109 112 111 109 112 98 113 114
79 94 96 95 94 96 94 96 98
94 96 97 116 115 117 115 117 118
115 117 119 115 117 132 118 117 119
118 117 132 117 119 120 117 119 121
117 119 122 119 117 132 120 119 121
120 119 122 121 119 122 119 122 123
119 122 124 119 122 128 123 122 124
123 122 128 122 124 125 122 124 126
122 124 127 124 122 128 125 124 126
125 124 127 126 124 127 122 128 129
122 128 130 122 128 131 129 128 130
129 128 131 130 128 131 117 132 133
98 113 115 114 113 115 113 115 117
113 115 116 135 134 136 134 136 137
134 136 138 134 136 146 137 136 138
137 136 146 136 138 139 136 138 140
136 138 141 138 136 146 139 138 140
139 138 141 140 138 141 138 141 142
138 141 143 142 141 143 141 143 144
141 143 145 144 143 145 136 146 147
117 132 134 133 132 134 132 134 136
132 134 135 149 148 150 148 150 151
148 150 152 148 150 153 151 150 152
151 150 153 152 150 153 150 153 154
136 146 148 147 146 148 146 148 150
146 148 149 156 155 157 155 157 158
155 157 159 155 157 175 158 157 159
158 157 175 157 159 160 157 159 161
157 159 162 159 157 175 160 159 161
160 159 162 161 159 162 159 162 163
159 162 164 159 162 165 163 162 164
163 162 165 164 162 165 162 165 166
162 165 167 162 165 168 166 165 167
166 165 168 167 165 168 165 168 169
165 168 170 165 168 171 169 168 170
169 168 171 170 168 171 168 171 172
168 171 173 168 171 174 172 171 173
172 171 174 173 171 174 157 175 176
150 153 155 154 153 155 153 155 157
153 155 156
22 !NPHI: dihedrals
10 7 5 1 13 10 7 5
14 13 10 7 26 24 22 20
41 38 36 34 42 41 38 36
62 59 57 55 65 62 59 57
68 65 62 59 71 68 65 62
84 81 79 77 86 84 81 79
102 100 98 96 109 102 100 98
122 119 117 115 124 122 119 117
141 138 136 134 142 141 138 136
162 159 157 155 165 162 159 157
168 165 162 159 171 168 165 162
82 !NIMPHI: impropers
6 1 18 7 8 9 5 10
11 12 7 13 15 16 13 17
2 3 5 4 23 20 32 24
25 22 26 28 29 30 24 31
19 18 20 22 21 20 18 5
5 18 20 22 37 34 53 38
39 40 36 41 45 44 48 50
49 48 50 46 51 50 46 42
47 46 42 41 43 42 41 44
38 41 44 48 41 42 46 50
42 46 50 48 46 50 48 44
50 48 44 41 48 44 41 42
44 41 42 46 33 32 34 36
35 34 32 22 22 32 34 36
58 55 75 59 60 61 57 62
63 64 59 65 66 67 62 68
69 70 65 71 72 73 68 74
54 53 55 57 56 55 53 36
36 53 55 57 80 77 94 81
85 81 86 90 82 83 79 84
87 88 84 89 91 92 84 93
76 75 77 79 78 77 75 57
57 75 77 79 99 96 113 100
101 98 105 102 103 104 100 109
106 107 100 108 110 111 102 112
95 94 96 98 97 96 94 79
79 94 96 98 118 115 132 119
123 119 124 128 120 121 117 122
125 126 122 127 129 130 122 131
114 113 115 117 116 115 113 98
98 113 115 117 137 134 146 138
141 138 142 143 143 141 144 145
138 141 143 144 139 140 136 141
133 132 134 136 135 134 132 117
117 132 134 136 151 152 148 153
147 146 148 150 149 148 146 136
136 146 148 150 158 155 175 159
160 161 157 162 163 164 159 165
166 167 162 168 169 170 165 171
172 173 168 174 154 153 155 157
156 155 153 150 150 153 155 157
0 !NDON: donors
0 !NACC: acceptors
96 !NNB
50 48 46 44 42 41 91 92
93 85 91 92 93 85 91 92
93 85 87 88 89 85 87 88
89 85 87 88 89 85 106 107
108 110 111 112 106 107 108 110
111 112 103 104 110 111 112 103
104 110 111 112 103 104 110 111
112 106 107 108 103 104 106 107
108 103 104 106 107 108 103 104
129 130 131 123 129 130 131 123
129 130 131 123 125 126 127 123
125 126 127 123 125 126 127 123
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
1 2 2 3 3 4 4 5
5 6 6 6 6 6 6 6
6 6 6 6 6 6 6 6
6 6 6 6 6 6 6 6
6 6 6 6 6 6 6 6
6 6 6 6 6 6 10 14
18 18 22 26 30 30 30 30
30 30 30 30 30 30 36 42
42 47 52 57 57 62 67 72
72 72 72 72 72 72 72 72
72 72 72 72 76 80 84 84
88 92 96 96 96 96 96 96
96 96 96 96 96 96 96 96
96 96 96 96 96 96 96 96
96 96 96 96 96 96 96 96
96 96 96 96 96 96 96 96
96 96 96 96 96 96 96 96
70 0 !NGRP
0 0 0 4 0 0 6 0 0
9 0 0 12 0 0 13 0 0
17 0 0 19 0 0 21 0 0
23 0 0 25 0 0 27 0 0
31 0 0 33 0 0 35 0 0
37 0 0 40 0 0 41 0 0
43 0 0 45 0 0 47 0 0
49 0 0 50 0 0 52 0 0
54 0 0 56 0 0 58 0 0
61 0 0 64 0 0 67 0 0
70 0 0 74 0 0 76 0 0
78 0 0 80 0 0 83 0 0
85 0 0 89 0 0 93 0 0
95 0 0 97 0 0 99 0 0
101 0 0 104 0 0 108 0 0
112 0 0 114 0 0 116 0 0
118 0 0 121 0 0 123 0 0
127 0 0 131 0 0 133 0 0
135 0 0 137 0 0 140 0 0
142 0 0 145 0 0 147 0 0
149 0 0 152 0 0 154 0 0
156 0 0 158 0 0 161 0 0
164 0 0 167 0 0 170 0 0
174 0 0
end
coor
REMARK The first 10 residues of GB1
ATOM 1 N MET 1 -14.642 2.847 -3.053 1.00 15.93
ATOM 2 HT1 MET 1 -15.524 3.189 -3.486 1.00 0.00
ATOM 3 HT2 MET 1 -14.499 3.321 -2.138 1.00 0.00
ATOM 4 HT3 MET 1 -14.707 1.820 -2.906 1.00 0.00
ATOM 5 CA MET 1 -13.494 3.152 -3.954 1.00 17.40
ATOM 6 HA MET 1 -13.840 3.190 -4.977 1.00 0.00
ATOM 7 CB MET 1 -12.890 4.506 -3.567 1.00 20.72
ATOM 8 HB1 MET 1 -12.273 4.388 -2.691 1.00 0.00
ATOM 9 HB2 MET 1 -13.688 5.200 -3.349 1.00 0.00
ATOM 10 CG MET 1 -12.037 5.054 -4.718 1.00 23.81
ATOM 11 HG1 MET 1 -11.504 4.243 -5.195 1.00 0.00
ATOM 12 HG2 MET 1 -11.324 5.768 -4.331 1.00 0.00
ATOM 13 SD MET 1 -13.111 5.866 -5.933 1.00 28.11
ATOM 14 CE MET 1 -13.451 7.391 -5.006 1.00 27.51
ATOM 15 HE1 MET 1 -13.017 8.232 -5.529 1.00 0.00
ATOM 16 HE2 MET 1 -13.025 7.330 -4.016 1.00 0.00
ATOM 17 HE3 MET 1 -14.521 7.527 -4.926 1.00 0.00
ATOM 18 C MET 1 -12.436 2.055 -3.816 1.00 14.65
ATOM 19 O MET 1 -12.227 1.513 -2.750 1.00 13.04
ATOM 20 N THR 2 -11.771 1.723 -4.893 1.00 12.63
ATOM 21 HN THR 2 -11.965 2.173 -5.741 1.00 0.00
ATOM 22 CA THR 2 -10.725 0.655 -4.845 1.00 12.68
ATOM 23 HA THR 2 -10.838 0.058 -3.950 1.00 0.00
ATOM 24 CB THR 2 -10.877 -0.245 -6.074 1.00 14.62
ATOM 25 HB THR 2 -10.743 0.343 -6.968 1.00 0.00
ATOM 26 OG1 THR 2 -12.173 -0.826 -6.077 1.00 15.31
ATOM 27 HG1 THR 2 -12.605 -0.594 -5.252 1.00 0.00
ATOM 28 CG2 THR 2 -9.821 -1.349 -6.035 1.00 14.47
ATOM 29 HG21 THR 2 -10.018 -2.063 -6.820 1.00 0.00
ATOM 30 HG22 THR 2 -9.855 -1.847 -5.077 1.00 0.00
ATOM 31 HG23 THR 2 -8.841 -0.916 -6.180 1.00 0.00
ATOM 32 C THR 2 -9.334 1.290 -4.860 1.00 12.02
ATOM 33 O THR 2 -9.011 2.077 -5.727 1.00 13.07
ATOM 34 N TYR 3 -8.501 0.940 -3.910 1.00 11.17
ATOM 35 HN TYR 3 -8.787 0.294 -3.230 1.00 0.00
ATOM 36 CA TYR 3 -7.113 1.499 -3.857 1.00 10.11
ATOM 37 HA TYR 3 -7.006 2.310 -4.567 1.00 0.00
ATOM 38 CB TYR 3 -6.831 2.021 -2.445 1.00 10.96
ATOM 39 HB1 TYR 3 -5.788 2.285 -2.359 1.00 0.00
ATOM 40 HB2 TYR 3 -7.071 1.254 -1.723 1.00 0.00
ATOM 41 CG TYR 3 -7.684 3.243 -2.191 1.00 10.60
ATOM 42 CD1 TYR 3 -7.202 4.517 -2.524 1.00 12.20
ATOM 43 HD1 TYR 3 -6.218 4.625 -2.958 1.00 0.00
ATOM 44 CD2 TYR 3 -8.959 3.104 -1.629 1.00 11.77
ATOM 45 HD2 TYR 3 -9.331 2.123 -1.371 1.00 0.00
ATOM 46 CE1 TYR 3 -7.996 5.647 -2.296 1.00 13.25
ATOM 47 HE1 TYR 3 -7.624 6.629 -2.553 1.00 0.00
ATOM 48 CE2 TYR 3 -9.751 4.236 -1.399 1.00 12.45
ATOM 49 HE2 TYR 3 -10.732 4.128 -0.965 1.00 0.00
ATOM 50 CZ TYR 3 -9.270 5.508 -1.733 1.00 11.39
ATOM 51 OH TYR 3 -10.053 6.622 -1.511 1.00 14.48
ATOM 52 HH TYR 3 -10.695 6.680 -2.222 1.00 0.00
ATOM 53 C TYR 3 -6.121 0.386 -4.210 1.00 10.52
ATOM 54 O TYR 3 -6.482 -0.774 -4.264 1.00 9.38
ATOM 55 N LYS 4 -4.881 0.725 -4.466 1.00 9.63
ATOM 56 HN LYS 4 -4.619 1.669 -4.426 1.00 0.00
ATOM 57 CA LYS 4 -3.863 -0.314 -4.836 1.00 9.41
ATOM 58 HA LYS 4 -4.250 -1.305 -4.642 1.00 0.00
ATOM 59 CB LYS 4 -3.534 -0.179 -6.327 1.00 12.36
ATOM 60 HB1 LYS 4 -2.992 0.738 -6.495 1.00 0.00
ATOM 61 HB2 LYS 4 -4.452 -0.165 -6.898 1.00 0.00
ATOM 62 CG LYS 4 -2.670 -1.366 -6.776 1.00 17.46
ATOM 63 HG1 LYS 4 -3.250 -2.274 -6.692 1.00 0.00
ATOM 64 HG2 LYS 4 -1.809 -1.437 -6.122 1.00 0.00
ATOM 65 CD LYS 4 -2.194 -1.175 -8.245 1.00 20.77
ATOM 66 HD1 LYS 4 -1.125 -1.333 -8.301 1.00 0.00
ATOM 67 HD2 LYS 4 -2.417 -0.172 -8.583 1.00 0.00
ATOM 68 CE LYS 4 -2.891 -2.182 -9.170 1.00 24.12
ATOM 69 HE1 LYS 4 -2.556 -2.031 -10.185 1.00 0.00
ATOM 70 HE2 LYS 4 -3.960 -2.040 -9.117 1.00 0.00
ATOM 71 NZ LYS 4 -2.550 -3.565 -8.734 1.00 25.14
ATOM 72 HZ1 LYS 4 -2.961 -4.251 -9.397 1.00 0.00
ATOM 73 HZ2 LYS 4 -2.933 -3.732 -7.780 1.00 0.00
ATOM 74 HZ3 LYS 4 -1.516 -3.679 -8.716 1.00 0.00
ATOM 75 C LYS 4 -2.586 -0.103 -4.019 1.00 9.49
ATOM 76 O LYS 4 -2.246 1.006 -3.657 1.00 8.55
ATOM 77 N LEU 5 -1.873 -1.168 -3.733 1.00 8.76
ATOM 78 HN LEU 5 -2.172 -2.047 -4.044 1.00 0.00
ATOM 79 CA LEU 5 -0.602 -1.059 -2.946 1.00 7.91
ATOM 80 HA LEU 5 -0.320 -0.024 -2.848 1.00 0.00
ATOM 81 CB LEU 5 -0.807 -1.671 -1.549 1.00 8.63
ATOM 82 HB1 LEU 5 -1.183 -2.679 -1.657 1.00 0.00
ATOM 83 HB2 LEU 5 -1.530 -1.080 -1.006 1.00 0.00
ATOM 84 CG LEU 5 0.516 -1.709 -0.753 1.00 8.98
ATOM 85 HG LEU 5 1.290 -2.184 -1.335 1.00 0.00
ATOM 86 CD1 LEU 5 0.960 -0.292 -0.376 1.00 8.38
ATOM 87 HD11 LEU 5 1.305 0.230 -1.254 1.00 0.00
ATOM 88 HD12 LEU 5 1.764 -0.351 0.344 1.00 0.00
ATOM 89 HD13 LEU 5 0.129 0.241 0.060 1.00 0.00
ATOM 90 CD2 LEU 5 0.299 -2.510 0.530 1.00 9.13
ATOM 91 HD21 LEU 5 -0.389 -1.983 1.169 1.00 0.00
ATOM 92 HD22 LEU 5 1.242 -2.633 1.043 1.00 0.00
ATOM 93 HD23 LEU 5 -0.109 -3.480 0.285 1.00 0.00
ATOM 94 C LEU 5 0.504 -1.818 -3.686 1.00 9.03
ATOM 95 O LEU 5 0.479 -3.029 -3.781 1.00 6.35
ATOM 96 N ILE 6 1.482 -1.119 -4.199 1.00 7.05
ATOM 97 HN ILE 6 1.487 -0.144 -4.102 1.00 0.00
ATOM 98 CA ILE 6 2.598 -1.802 -4.917 1.00 9.67
ATOM 99 HA ILE 6 2.227 -2.694 -5.404 1.00 0.00
ATOM 100 CB ILE 6 3.188 -0.854 -5.966 1.00 9.90
ATOM 101 HB ILE 6 3.475 0.074 -5.491 1.00 0.00
ATOM 102 CG1 ILE 6 2.133 -0.576 -7.042 1.00 13.88
ATOM 103 HG11 ILE 6 1.208 -0.280 -6.571 1.00 0.00
ATOM 104 HG12 ILE 6 1.970 -1.470 -7.626 1.00 0.00
ATOM 105 CG2 ILE 6 4.418 -1.501 -6.608 1.00 9.38
ATOM 106 HG21 ILE 6 4.691 -0.953 -7.497 1.00 0.00
ATOM 107 HG22 ILE 6 4.192 -2.524 -6.871 1.00 0.00
ATOM 108 HG23 ILE 6 5.241 -1.483 -5.908 1.00 0.00
ATOM 109 CD ILE 6 2.617 0.551 -7.957 1.00 15.90
ATOM 110 HD1 ILE 6 1.854 0.774 -8.687 1.00 0.00
ATOM 111 HD2 ILE 6 3.520 0.240 -8.462 1.00 0.00
ATOM 112 HD3 ILE 6 2.819 1.432 -7.366 1.00 0.00
ATOM 113 C ILE 6 3.676 -2.185 -3.898 1.00 8.83
ATOM 114 O ILE 6 4.362 -1.341 -3.358 1.00 7.29
ATOM 115 N LEU 7 3.818 -3.452 -3.617 1.00 9.18
ATOM 116 HN LEU 7 3.243 -4.116 -4.053 1.00 0.00
ATOM 117 CA LEU 7 4.834 -3.891 -2.618 1.00 7.98
ATOM 118 HA LEU 7 4.872 -3.180 -1.806 1.00 0.00
ATOM 119 CB LEU 7 4.432 -5.265 -2.071 1.00 11.14
ATOM 120 HB1 LEU 7 5.179 -5.601 -1.365 1.00 0.00
ATOM 121 HB2 LEU 7 4.377 -5.967 -2.892 1.00 0.00
ATOM 122 CG LEU 7 3.057 -5.167 -1.369 1.00 13.03
ATOM 123 HG LEU 7 2.456 -4.407 -1.851 1.00 0.00
ATOM 124 CD1 LEU 7 2.320 -6.508 -1.463 1.00 14.31
ATOM 125 HD11 LEU 7 2.211 -6.789 -2.501 1.00 0.00
ATOM 126 HD12 LEU 7 1.344 -6.415 -1.011 1.00 0.00
ATOM 127 HD13 LEU 7 2.882 -7.261 -0.944 1.00 0.00
ATOM 128 CD2 LEU 7 3.250 -4.799 0.109 1.00 12.67
ATOM 129 HD21 LEU 7 3.812 -3.880 0.181 1.00 0.00
ATOM 130 HD22 LEU 7 3.789 -5.590 0.610 1.00 0.00
ATOM 131 HD23 LEU 7 2.285 -4.670 0.576 1.00 0.00
ATOM 132 C LEU 7 6.215 -3.985 -3.275 1.00 9.81
ATOM 133 O LEU 7 6.369 -4.518 -4.356 1.00 7.52
ATOM 134 N ASN 8 7.222 -3.473 -2.614 1.00 10.71
ATOM 135 HN ASN 8 7.066 -3.054 -1.742 1.00 0.00
ATOM 136 CA ASN 8 8.608 -3.524 -3.168 1.00 13.03
ATOM 137 HA ASN 8 8.699 -4.350 -3.859 1.00 0.00
ATOM 138 CB ASN 8 8.919 -2.211 -3.891 1.00 15.38
ATOM 139 HB1 ASN 8 8.884 -1.396 -3.185 1.00 0.00
ATOM 140 HB2 ASN 8 8.187 -2.047 -4.669 1.00 0.00
ATOM 141 CG ASN 8 10.315 -2.285 -4.513 1.00 19.45
ATOM 142 OD1 ASN 8 10.662 -3.265 -5.140 1.00 19.46
ATOM 143 ND2 ASN 8 11.138 -1.282 -4.362 1.00 22.31
ATOM 144 HD21 ASN 8 10.859 -0.491 -3.855 1.00 0.00
ATOM 145 HD22 ASN 8 12.034 -1.320 -4.758 1.00 0.00
ATOM 146 C ASN 8 9.590 -3.715 -2.010 1.00 12.38
ATOM 147 O ASN 8 10.608 -3.057 -1.929 1.00 11.56
ATOM 148 N GLY 9 9.284 -4.609 -1.109 1.00 10.44
ATOM 149 HN GLY 9 8.455 -5.122 -1.193 1.00 0.00
ATOM 150 CA GLY 9 10.187 -4.842 0.053 1.00 12.52
ATOM 151 HA1 GLY 9 9.634 -5.323 0.846 1.00 0.00
ATOM 152 HA2 GLY 9 10.571 -3.896 0.405 1.00 0.00
ATOM 153 C GLY 9 11.350 -5.740 -0.364 1.00 12.67
ATOM 154 O GLY 9 11.536 -6.037 -1.527 1.00 14.71
ATOM 155 N LYS 10 12.137 -6.172 0.583 1.00 14.25
ATOM 156 HN LYS 10 11.967 -5.916 1.514 1.00 0.00
ATOM 157 CA LYS 10 13.295 -7.047 0.253 1.00 15.77
ATOM 158 HA LYS 10 13.762 -6.697 -0.655 1.00 0.00
ATOM 159 CB LYS 10 14.310 -6.995 1.401 1.00 18.26
ATOM 160 HB1 LYS 10 15.255 -7.394 1.066 1.00 0.00
ATOM 161 HB2 LYS 10 13.945 -7.582 2.231 1.00 0.00
ATOM 162 CG LYS 10 14.502 -5.542 1.846 1.00 21.67
ATOM 163 HG1 LYS 10 13.572 -5.162 2.245 1.00 0.00
ATOM 164 HG2 LYS 10 14.798 -4.944 0.998 1.00 0.00
ATOM 165 CD LYS 10 15.588 -5.464 2.928 1.00 23.96
ATOM 166 HD1 LYS 10 15.769 -4.427 3.177 1.00 0.00
ATOM 167 HD2 LYS 10 16.499 -5.903 2.551 1.00 0.00
ATOM 168 CE LYS 10 15.144 -6.220 4.192 1.00 25.86
ATOM 169 HE1 LYS 10 14.073 -6.135 4.315 1.00 0.00
ATOM 170 HE2 LYS 10 15.637 -5.797 5.056 1.00 0.00
ATOM 171 NZ LYS 10 15.517 -7.658 4.069 1.00 27.03
ATOM 172 HZ1 LYS 10 15.772 -7.869 3.084 1.00 0.00
ATOM 173 HZ2 LYS 10 14.711 -8.252 4.356 1.00 0.00
ATOM 174 HZ3 LYS 10 16.330 -7.860 4.685 1.00 0.00
ATOM 175 C LYS 10 12.811 -8.488 0.056 1.00 16.15
ATOM 176 O LYS 10 13.363 -9.230 -0.732 1.00 15.37
END
param @TOPPAR:parallhdg_procheck.pro end
param nbonds
nbxmod -4
repel 2.0
rcon 1.0
end end
flags exclude * include vdw end
constraints interaction (all)(all) weights vdw 1.0 end end
energy end
constraints
interaction (chem CT) (all) weights vdw 0.0 end
interaction (not chem CT) (not chem CT) weights vdw 1.0 end
end
energy end
constraints interaction (all)(all) weights vdw 1.0 end end
energy end
param vdwoff CT end
energy end
stop