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|
%VERSION VERSION_STAMP = V0001.000 DATE = 10/16/20 10:23:23
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1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00
1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
%FLAG SCNB_SCALE_FACTOR
%FORMAT(5E16.8)
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
%FLAG SOLTY
%FORMAT(5E16.8)
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
%FLAG LENNARD_JONES_ACOEF
%FORMAT(5E16.8)
9.44293233E+05 9.95480466E+05 1.04308023E+06 8.82619071E+05 9.24822270E+05
8.19971662E+05 7.44975864E+05 7.91544157E+05 7.01803794E+05 5.81803229E+05
6.06829342E+05 6.47841731E+05 5.74393458E+05 4.71003287E+05 3.79876399E+05
%FLAG LENNARD_JONES_BCOEF
%FORMAT(5E16.8)
8.01323529E+02 7.36907417E+02 6.75612247E+02 6.53361429E+02 5.99015525E+02
5.31102864E+02 7.50714425E+02 6.93079947E+02 6.14502845E+02 6.99746810E+02
6.77220874E+02 6.26720080E+02 5.55666448E+02 6.29300710E+02 5.64885984E+02
%FLAG BONDS_INC_HYDROGEN
%FORMAT(10I8)
%FLAG BONDS_WITHOUT_HYDROGEN
%FORMAT(10I8)
30 33 1 30 36 2 24 27 3 18
21 4 18 24 5 15 18 5 12 15
3 9 12 3 9 27 3 6 9 6
3 6 7 3 30 8 0 3 9 66
69 1 66 72 2 60 63 3 54 57
4 54 60 5 51 54 5 48 51 3
45 48 3 45 63 3 42 45 6 39
42 7 39 66 8 36 39 10 90 93
1 90 96 2 81 84 11 81 87 11
78 81 12 75 78 13 75 90 8 72
75 10 111 114 1 111 117 2 108 111
8 105 108 7 102 105 14 99 102 14
96 99 15 96 108 10 138 141 1 138
144 2 129 132 11 129 135 11 126 129
12 123 126 16 120 123 13 120 138 8
117 120 10 159 162 1 159 165 2 150
153 17 150 156 18 147 150 19 147 159
8 144 147 10 171 174 1 171 177 2
168 171 8 165 168 10 192 195 1 192
198 2 183 186 17 183 189 18 180 183
19 180 192 8 177 180 10 234 237 1
234 240 2 228 231 20 225 228 3 222
225 3 219 222 3 216 219 21 216 231
22 213 216 23 210 213 24 207 210 25
207 231 26 204 207 27 201 204 7 201
234 8 198 201 10 270 273 28 270 276
28 264 267 3 258 261 4 258 264 5
255 258 5 252 255 3 249 252 3 249
267 3 246 249 6 243 246 7 243 270
8 240 243 10
%FLAG ANGLES_INC_HYDROGEN
%FORMAT(10I8)
%FLAG ANGLES_WITHOUT_HYDROGEN
%FORMAT(10I8)
33 30 36 1 30 36 39 2 21 18
24 3 18 24 27 4 15 18 21 3
15 18 24 5 12 9 27 6 12 15
18 4 9 12 15 6 9 27 24 6
6 3 30 7 6 9 12 8 6 9
27 8 3 6 9 9 3 30 33 10
3 30 36 11 0 3 6 12 0 3
30 13 69 66 72 1 66 72 75 2
57 54 60 3 54 60 63 4 51 54
57 3 51 54 60 5 48 45 63 6
48 51 54 4 45 48 51 6 45 63
60 6 42 39 66 7 42 45 48 8
42 45 63 8 39 42 45 9 39 66
69 10 39 66 72 11 36 39 42 14
36 39 66 15 93 90 96 1 90 96
99 16 90 96 108 2 84 81 87 17
78 75 90 18 78 81 84 19 78 81
87 19 75 78 81 20 75 90 93 10
75 90 96 11 72 75 78 21 72 75
90 15 114 111 117 1 111 117 120 2
108 111 114 10 108 111 117 11 105 108
111 7 102 105 108 22 99 96 108 23
99 102 105 24 96 99 102 25 96 108
105 14 96 108 111 15 141 138 144 1
138 144 147 2 132 129 135 17 126 129
132 19 126 129 135 19 123 120 138 18
123 126 129 26 120 123 126 27 120 138
141 10 120 138 144 11 117 120 123 21
117 120 138 15 162 159 165 1 159 165
168 2 153 150 156 28 150 147 159 29
147 150 153 30 147 150 156 31 147 159
162 10 147 159 165 11 144 147 150 32
144 147 159 15 174 171 177 1 171 177
180 2 168 171 174 10 168 171 177 11
165 168 171 15 195 192 198 1 192 198
201 2 186 183 189 28 183 180 192 29
180 183 186 30 180 183 189 31 180 192
195 10 180 192 198 11 177 180 183 32
177 180 192 15 237 234 240 1 234 240
243 2 225 228 231 33 222 225 228 6
219 216 231 34 219 222 225 6 216 219
222 35 216 231 228 36 213 216 219 37
213 216 231 38 210 207 231 39 210 213
216 40 207 210 213 41 207 231 216 42
207 231 228 43 204 201 234 7 204 207
210 44 204 207 231 45 201 204 207 46
201 234 237 10 201 234 240 11 198 201
204 14 198 201 234 15 273 270 276 47
261 258 264 3 258 264 267 4 255 258
261 3 255 258 264 5 252 249 267 6
252 255 258 4 249 252 255 6 249 267
264 6 246 243 270 7 246 249 252 8
246 249 267 8 243 246 249 9 243 270
273 48 243 270 276 48 240 243 246 14
240 243 270 15
%FLAG DIHEDRALS_INC_HYDROGEN
%FORMAT(10I8)
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
%FORMAT(10I8)
33 30 36 39 1 30 36 39 42 2
30 36 -39 42 3 30 36 -39 42 4
30 36 -39 42 5 30 36 39 66 6
30 36 -39 66 7 30 36 -39 66 8
30 36 -39 66 5 21 18 24 27 9
15 12 9 27 9 15 18 -24 27 9
12 9 27 24 9 12 15 18 21 9
12 15 -18 24 9 9 6 3 30 10
9 6 -3 30 11 9 6 -3 30 12
9 6 -3 30 13 9 12 15 18 9
9 27 -24 18 9 6 3 30 33 14
6 3 30 36 15 6 3 -30 36 16
6 3 -30 36 17 6 3 -30 36 5
6 9 12 15 9 6 9 27 24 9
3 6 9 12 6 3 6 -9 12 18
3 6 -9 12 19 3 6 -9 12 20
3 6 9 27 6 3 6 -9 27 18
3 6 -9 27 19 3 6 -9 27 20
3 30 36 39 1 0 3 6 9 21
0 3 -6 9 22 0 3 -6 9 12
0 3 -6 9 23 0 3 30 33 14
0 3 30 36 14 69 66 72 75 1
66 72 75 78 2 66 72 -75 78 3
66 72 -75 78 4 66 72 -75 78 5
66 72 75 90 6 66 72 -75 90 7
66 72 -75 90 8 66 72 -75 90 5
57 54 60 63 9 51 48 45 63 9
51 54 -60 63 9 48 45 63 60 9
48 51 54 57 9 48 51 -54 60 9
45 42 39 66 10 45 42 -39 66 11
45 42 -39 66 12 45 42 -39 66 13
45 48 51 54 9 45 63 -60 54 9
42 39 66 69 14 42 39 66 72 15
42 39 -66 72 16 42 39 -66 72 17
42 39 -66 72 5 42 45 48 51 9
42 45 63 60 9 39 42 45 48 6
39 42 -45 48 18 39 42 -45 48 19
39 42 -45 48 20 39 42 45 63 6
39 42 -45 63 18 39 42 -45 63 19
39 42 -45 63 20 39 66 72 75 1
36 39 42 45 21 36 39 -42 45 22
36 39 -42 45 12 36 39 -42 45 23
36 39 66 69 14 36 39 66 72 24
36 39 -66 72 25 36 39 -66 72 26
36 39 -66 72 5 93 90 96 99 1
93 90 96 108 1 90 96 99 102 2
90 96 -99 102 27 90 96 -99 102 17
90 96 -99 102 5 90 96 108 105 2
90 96 -108 105 3 90 96 -108 105 4
90 96 -108 105 5 90 96 108 111 6
90 96 -108 111 7 90 96 -108 111 8
90 96 -108 111 5 81 78 75 90 28
81 78 -75 90 29 81 78 -75 90 30
81 78 -75 90 31 78 75 90 93 14
78 75 90 96 15 78 75 -90 96 16
78 75 -90 96 17 78 75 -90 96 5
75 78 81 84 6 75 78 -81 84 32
75 78 -81 84 19 75 78 -81 84 33
75 78 81 87 6 75 78 -81 87 32
75 78 -81 87 19 75 78 -81 87 33
75 90 96 99 1 75 90 96 108 1
72 75 78 81 34 72 75 -78 81 35
72 75 -78 81 30 72 75 -78 81 36
72 75 90 93 14 72 75 90 96 24
72 75 -90 96 25 72 75 -90 96 26
72 75 -90 96 5 114 111 117 120 1
111 117 120 123 2 111 117 -120 123 3
111 117 -120 123 4 111 117 -120 123 5
111 117 120 138 6 111 117 -120 138 7
111 117 -120 138 8 111 117 -120 138 5
108 111 117 120 1 105 108 111 114 14
105 108 111 117 15 105 108 -111 117 16
105 108 -111 117 17 105 108 -111 117 5
102 99 -96 108 14 102 105 108 111 37
99 96 -108 105 14 99 96 108 111 14
99 102 -105 108 38 99 102 -105 108 39
99 102 -105 108 40 96 99 -102 105 37
96 108 -105 102 37 96 108 111 114 14
96 108 111 117 24 96 108 -111 117 25
96 108 -111 117 26 96 108 -111 117 5
141 138 144 147 1 138 144 147 150 2
138 144 -147 150 3 138 144 -147 150 4
138 144 -147 150 5 138 144 147 159 6
138 144 -147 159 7 138 144 -147 159 8
138 144 -147 159 5 126 123 120 138 41
126 123 -120 138 42 126 123 -120 138 43
126 123 -120 138 44 123 120 138 141 14
123 120 138 144 15 123 120 -138 144 16
123 120 -138 144 17 123 120 -138 144 5
123 126 129 132 45 123 126 -129 132 46
123 126 129 135 45 123 126 -129 135 46
120 123 126 129 47 120 123 -126 129 48
120 123 -126 129 49 120 123 -126 129 50
120 138 144 147 1 117 120 123 126 51
117 120 -123 126 52 117 120 -123 126 43
117 120 -123 126 53 117 120 138 141 14
117 120 138 144 24 117 120 -138 144 25
117 120 -138 144 26 117 120 -138 144 5
162 159 165 168 1 159 165 168 171 6
159 165 -168 171 7 159 165 -168 171 8
159 165 -168 171 5 156 150 147 159 54
156 150 -147 159 55 156 150 -147 159 56
156 150 -147 159 57 153 150 147 159 58
153 150 -147 159 59 153 150 -147 159 60
153 150 -147 159 61 150 147 159 162 14
150 147 159 165 15 150 147 -159 165 16
150 147 -159 165 17 150 147 -159 165 5
147 159 165 168 1 144 147 150 153 62
144 147 -150 153 63 144 147 -150 153 60
144 147 -150 153 64 144 147 150 156 65
144 147 -150 156 66 144 147 -150 156 56
144 147 -150 156 67 144 147 159 162 14
144 147 159 165 24 144 147 -159 165 25
144 147 -159 165 26 144 147 -159 165 5
174 171 177 180 1 171 177 180 183 2
171 177 -180 183 3 171 177 -180 183 4
171 177 -180 183 5 171 177 180 192 6
171 177 -180 192 7 171 177 -180 192 8
171 177 -180 192 5 168 171 177 180 1
165 168 171 174 14 165 168 171 177 24
165 168 -171 177 25 165 168 -171 177 26
165 168 -171 177 5 195 192 198 201 1
192 198 201 204 2 192 198 -201 204 3
192 198 -201 204 4 192 198 -201 204 5
192 198 201 234 6 192 198 -201 234 7
192 198 -201 234 8 192 198 -201 234 5
189 183 180 192 54 189 183 -180 192 55
189 183 -180 192 56 189 183 -180 192 57
186 183 180 192 58 186 183 -180 192 59
186 183 -180 192 60 186 183 -180 192 61
183 180 192 195 14 183 180 192 198 15
183 180 -192 198 16 183 180 -192 198 17
183 180 -192 198 5 180 192 198 201 1
177 180 183 186 62 177 180 -183 186 63
177 180 -183 186 60 177 180 -183 186 64
177 180 183 189 65 177 180 -183 189 66
177 180 -183 189 56 177 180 -183 189 67
177 180 192 195 14 177 180 192 198 24
177 180 -192 198 25 177 180 -192 198 26
177 180 -192 198 5 237 234 240 243 1
234 240 243 246 2 234 240 -243 246 3
234 240 -243 246 4 234 240 -243 246 5
234 240 243 270 6 234 240 -243 270 7
234 240 -243 270 8 234 240 -243 270 5
222 219 216 231 9 222 225 -228 231 9
219 216 231 228 68 219 222 -225 228 9
216 219 222 225 9 216 231 -228 225 69
213 210 -207 231 70 213 216 219 222 9
213 216 231 228 68 210 207 -231 216 71
210 207 231 228 71 210 213 216 219 72
210 213 -216 231 72 207 204 201 234 73
207 204 -201 234 74 207 204 -201 234 75
207 204 -201 234 76 207 210 -213 216 77
207 231 -216 213 68 207 231 216 219 68
207 231 228 225 69 204 201 234 237 14
204 201 234 240 15 204 201 -234 240 16
204 201 -234 240 17 204 201 -234 240 5
204 207 210 213 70 204 207 231 216 71
204 207 231 228 71 201 204 207 210 6
201 204 -207 210 14 201 204 -207 210 19
201 204 -207 210 5 201 204 207 231 78
201 204 -207 231 79 201 204 -207 231 80
201 204 -207 231 81 201 234 240 243 1
198 201 204 207 82 198 201 -204 207 83
198 201 -204 207 75 198 201 -204 207 84
198 201 234 237 14 198 201 234 240 24
198 201 -234 240 25 198 201 -234 240 26
198 201 -234 240 5 261 258 264 267 9
255 252 249 267 9 255 258 -264 267 9
252 249 267 264 9 252 255 258 261 9
252 255 -258 264 9 249 246 243 270 10
249 246 -243 270 11 249 246 -243 270 12
249 246 -243 270 13 249 252 255 258 9
249 267 -264 258 9 246 243 270 273 14
246 243 270 276 14 246 249 252 255 9
246 249 267 264 9 243 246 249 252 6
243 246 -249 252 18 243 246 -249 252 19
243 246 -249 252 20 243 246 249 267 6
243 246 -249 267 18 243 246 -249 267 19
243 246 -249 267 20 240 243 246 249 21
240 243 -246 249 22 240 243 -246 249 12
240 243 -246 249 23 240 243 270 273 14
240 243 270 276 14 3 36 -30 -33 85
15 24 -18 -21 86 12 27 -9 -6 86
39 72 -66 -69 85 51 60 -54 -57 86
48 63 -45 -42 86 75 96 -90 -93 85
78 84 -81 -87 85 108 117 -111 -114 85
90 99 -96 -108 87 120 144 -138 -141 85
126 132 -129 -135 85 147 165 -159 -162 85
168 177 -171 -174 85 180 198 -192 -195 85
201 240 -234 -237 85 207 216 -231 -228 88
213 219 -216 -231 88 231 204 -207 -210 86
243 273 -270 -276 85 255 264 -258 -261 86
252 267 -249 -246 86
%FLAG EXCLUDED_ATOMS_LIST
%FORMAT(10I8)
2 3 4 11 12 13 3 4 5 10
11 12 13 14 4 5 6 9 10 11
12 13 5 6 7 9 10 11 6 7
8 9 10 7 8 9 10 8 9 10
9 10 10 0 12 13 14 15 23 13
14 14 15 16 23 24 25 15 16 17
22 23 24 25 26 16 17 18 21 22
23 24 25 17 18 19 21 22 23 18
19 20 21 22 19 20 21 22 20 21
22 21 22 22 0 24 25 26 27 31
25 26 26 27 28 31 32 33 27 28
29 30 31 32 33 34 37 28 29 30
31 32 33 29 30 31 30 0 32 33
34 35 36 37 38 33 34 37 34 35
36 37 38 39 40 35 36 37 38 36
37 38 37 38 39 40 38 39 40 41
39 40 41 42 47 40 41 41 42 43
47 48 49 42 43 44 47 48 49 50
43 44 45 46 47 48 49 44 45 46
47 45 46 46 0 48 49 50 51 54
49 50 50 51 52 53 54 55 56 51
52 53 54 55 56 57 52 53 54 55
56 53 54 54 55 56 57 58 56 57
57 58 59 60 58 59 60 61 59 60
61 62 65 60 61 61 62 63 64 65
66 67 62 63 64 65 66 67 68 63
64 65 66 67 64 65 65 66 67 68
69 79 67 68 68 69 70 79 80 81
69 70 71 78 79 80 81 82 70 71
72 73 77 78 79 80 81 71 72 73
74 76 77 78 79 72 73 74 77 78
73 74 75 77 78 74 75 76 77 78
75 76 77 78 76 77 78 77 78 78
0 80 81 82 83 91 81 82 82 83
84 91 92 93 83 84 85 90 91 92
93 84 85 86 89 90 91 92 93 85
86 87 89 90 91 86 87 88 89 90
87 88 89 90 88 89 90 89 90 90
0 92 93 93 0
%FLAG HBOND_ACOEF
%FORMAT(5E16.8)
%FLAG HBOND_BCOEF
%FORMAT(5E16.8)
%FLAG HBCUT
%FORMAT(5E16.8)
%FLAG AMBER_ATOM_TYPE
%FORMAT(20a4)
N3 CX CT CA CA CA C OH CA CA C O N CX CT CA CA CA C OH
CA CA C O N CX 2C CO O2 O2 C O N CT CT CT CX C O N
CX 2C 2C CO O2 O2 C O N CX 3C CT OH C O N CX C O N
CX 3C CT OH C O N CX CT C* CW NA CN CA CA CA CA CB C O
N CX CT CA CA CA C OH CA CA C O2 O2
%FLAG TREE_CHAIN_CLASSIFICATION
%FORMAT(20a4)
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA M M 3 B B B B S
S S M E M M 3 B E E M E M 3 3 B M M E M
M 3 3 B E E M E M M 3 3 S M E M M M E M
M 3 3 S M E M M 3 B B B S B B B S E M E
BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA
%FLAG JOIN_ARRAY
%FORMAT(10I8)
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
%FLAG IROTAT
%FORMAT(10I8)
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
%FLAG RADIUS_SET
%FORMAT(1a80)
modified Bondi radii (mbondi)
%FLAG RADII
%FORMAT(5E16.8)
1.55000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00
1.70000000E+00 1.50000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00
1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00
1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00
1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00
1.70000000E+00 1.50000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00
1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00
1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00
1.50000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00 1.70000000E+00
1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00
1.55000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.55000000E+00
1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00
1.50000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
1.70000000E+00 1.55000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00
1.55000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00
1.70000000E+00 1.70000000E+00 1.50000000E+00 1.70000000E+00 1.70000000E+00
1.70000000E+00 1.50000000E+00 1.50000000E+00
%FLAG SCREEN
%FORMAT(5E16.8)
7.90000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01
7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01
7.20000000E-01 8.50000000E-01 7.90000000E-01 7.20000000E-01 7.20000000E-01
7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01
7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01
7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
7.20000000E-01 8.50000000E-01 7.90000000E-01 7.20000000E-01 7.20000000E-01
7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01
7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01
8.50000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01 7.20000000E-01
7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
7.90000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.90000000E-01
7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01
8.50000000E-01 7.90000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01
7.20000000E-01 7.90000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01
7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01
7.90000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01
7.20000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 7.20000000E-01
7.20000000E-01 8.50000000E-01 8.50000000E-01
%FLAG RESIDUE_NUMBER
%FORMAT(20I4)
1 2 3 4 5 6 7 8 9 10
%FLAG RESIDUE_CHAINID
%FORMAT(20a4)
A A A A A A A A A A
%FLAG ATOM_OCCUPANCY
%FORMAT(10F8.2)
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
1.00 1.00 1.00
%FLAG ATOM_BFACTOR
%FORMAT(10F8.2)
8.64 7.05 10.53 12.94 15.47 18.04 16.51 23.32 17.34 15.46
5.69 6.82 5.68 4.77 5.98 5.31 6.77 8.06 8.72 13.52
8.18 6.83 4.55 6.56 5.27 5.27 6.15 6.26 7.43 8.48
4.73 5.80 5.29 7.32 12.06 9.97 5.94 6.30 8.02 6.60
7.65 9.50 18.27 19.12 30.90 28.34 7.27 10.19 7.56 8.29
10.65 16.54 11.20 6.59 8.09 6.30 5.88 6.51 9.78 5.98
5.66 9.09 11.85 10.05 5.15 6.36 5.75 4.78 6.90 6.58
9.48 10.18 7.80 10.37 10.75 10.97 8.84 6.96 4.96 7.83
5.32 5.77 6.56 5.72 8.96 9.28 6.27 8.82 6.42 6.13
6.26 7.80 6.99
%FLAG ATOM_NUMBER
%FORMAT(10I8)
1 2 5 6 7 9 11 12 10 8
3 4 13 14 17 18 19 21 23 24
22 20 15 16 25 26 29 30 31 32
27 28 33 39 38 37 34 35 36 40
41 44 45 46 47 48 42 43 49 50
53 55 54 51 52 56 57 58 59 60
61 64 66 65 62 63 67 68 71 72
73 75 76 78 80 79 77 74 69 70
81 82 85 86 87 89 91 92 90 88
83 84 93
|
