| 1 | MODEL 1
|
|---|
| 2 | REMARK VINA RESULT: -4.8 0.000 0.000
|
|---|
| 3 | REMARK Name =
|
|---|
| 4 | REMARK 4 active torsions:
|
|---|
| 5 | REMARK status: ('A' for Active; 'I' for Inactive)
|
|---|
| 6 | REMARK 1 A between atoms: _1 and _2
|
|---|
| 7 | REMARK 2 A between atoms: _2 and _3
|
|---|
| 8 | REMARK 3 A between atoms: _3 and _4
|
|---|
| 9 | REMARK 4 A between atoms: _3 and _10
|
|---|
| 10 | REMARK x y z vdW Elec q Type
|
|---|
| 11 | REMARK _______ _______ _______ _____ _____ ______ ____
|
|---|
| 12 | ROOT
|
|---|
| 13 | ATOM 1 C UNL 1 12.423 25.844 7.384 0.00 0.00 +0.161 C
|
|---|
| 14 | ENDROOT
|
|---|
| 15 | BRANCH 1 2
|
|---|
| 16 | ATOM 2 N UNL 1 12.571 24.444 7.792 0.00 0.00 -0.290 N
|
|---|
| 17 | ATOM 3 C UNL 1 13.214 23.408 6.976 0.00 0.00 +0.109 C
|
|---|
| 18 | ATOM 4 C UNL 1 12.759 22.063 7.584 0.00 0.00 +0.028 C
|
|---|
| 19 | ATOM 5 C UNL 1 12.447 22.467 9.043 0.00 0.00 +0.097 C
|
|---|
| 20 | ATOM 6 C UNL 1 12.141 23.946 8.964 0.00 0.00 +0.216 C
|
|---|
| 21 | ATOM 7 O UNL 1 11.583 24.588 9.828 0.00 0.00 -0.276 OA
|
|---|
| 22 | ENDBRANCH 1 2
|
|---|
| 23 | BRANCH 1 8
|
|---|
| 24 | ATOM 8 C UNL 1 11.971 25.905 5.949 0.00 0.00 +0.231 C
|
|---|
| 25 | ATOM 9 O UNL 1 10.789 25.982 5.688 0.00 0.00 -0.274 OA
|
|---|
| 26 | ATOM 10 N UNL 1 12.879 25.874 4.954 0.00 0.00 -0.328 N
|
|---|
| 27 | ATOM 11 H UNL 1 12.583 25.914 4.016 0.00 0.00 +0.145 HD
|
|---|
| 28 | ATOM 12 H UNL 1 13.839 25.811 5.165 0.00 0.00 +0.145 HD
|
|---|
| 29 | ENDBRANCH 1 8
|
|---|
| 30 | BRANCH 1 14
|
|---|
| 31 | ATOM 13 C UNL 1 13.809 27.310 8.859 0.00 0.00 +0.006 C
|
|---|
| 32 | ATOM 14 C UNL 1 13.769 26.561 7.526 0.00 0.00 +0.028 C
|
|---|
| 33 | ENDBRANCH 1 14
|
|---|
| 34 | TORSDOF 3
|
|---|
| 35 | ENDMDL
|
|---|
| 36 | MODEL 2
|
|---|
| 37 | REMARK VINA RESULT: -4.7 1.495 3.840
|
|---|
| 38 | REMARK Name =
|
|---|
| 39 | REMARK 4 active torsions:
|
|---|
| 40 | REMARK status: ('A' for Active; 'I' for Inactive)
|
|---|
| 41 | REMARK 1 A between atoms: _1 and _2
|
|---|
| 42 | REMARK 2 A between atoms: _2 and _3
|
|---|
| 43 | REMARK 3 A between atoms: _3 and _4
|
|---|
| 44 | REMARK 4 A between atoms: _3 and _10
|
|---|
| 45 | REMARK x y z vdW Elec q Type
|
|---|
| 46 | REMARK _______ _______ _______ _____ _____ ______ ____
|
|---|
| 47 | ROOT
|
|---|
| 48 | ATOM 1 C UNL 1 12.090 24.185 8.422 0.00 0.00 +0.161 C
|
|---|
| 49 | ENDROOT
|
|---|
| 50 | BRANCH 1 2
|
|---|
| 51 | ATOM 2 N UNL 1 12.663 24.520 7.116 0.00 0.00 -0.290 N
|
|---|
| 52 | ATOM 3 C UNL 1 13.984 24.081 6.654 0.00 0.00 +0.109 C
|
|---|
| 53 | ATOM 4 C UNL 1 14.332 25.002 5.463 0.00 0.00 +0.028 C
|
|---|
| 54 | ATOM 5 C UNL 1 12.928 25.420 4.968 0.00 0.00 +0.097 C
|
|---|
| 55 | ATOM 6 C UNL 1 12.042 25.264 6.184 0.00 0.00 +0.216 C
|
|---|
| 56 | ATOM 7 O UNL 1 10.936 25.747 6.305 0.00 0.00 -0.276 OA
|
|---|
| 57 | ENDBRANCH 1 2
|
|---|
| 58 | BRANCH 1 8
|
|---|
| 59 | ATOM 8 C UNL 1 12.418 25.273 9.410 0.00 0.00 +0.231 C
|
|---|
| 60 | ATOM 9 O UNL 1 11.702 25.454 10.373 0.00 0.00 -0.274 OA
|
|---|
| 61 | ATOM 10 N UNL 1 13.507 26.046 9.225 0.00 0.00 -0.328 N
|
|---|
| 62 | ATOM 11 H UNL 1 13.721 26.757 9.872 0.00 0.00 +0.145 HD
|
|---|
| 63 | ATOM 12 H UNL 1 14.088 25.899 8.444 0.00 0.00 +0.145 HD
|
|---|
| 64 | ENDBRANCH 1 8
|
|---|
| 65 | BRANCH 1 14
|
|---|
| 66 | ATOM 13 C UNL 1 11.916 21.696 8.272 0.00 0.00 +0.006 C
|
|---|
| 67 | ATOM 14 C UNL 1 12.679 22.858 8.911 0.00 0.00 +0.028 C
|
|---|
| 68 | ENDBRANCH 1 14
|
|---|
| 69 | TORSDOF 3
|
|---|
| 70 | ENDMDL
|
|---|
| 71 | MODEL 3
|
|---|
| 72 | REMARK VINA RESULT: -4.6 2.618 4.560
|
|---|
| 73 | REMARK Name =
|
|---|
| 74 | REMARK 4 active torsions:
|
|---|
| 75 | REMARK status: ('A' for Active; 'I' for Inactive)
|
|---|
| 76 | REMARK 1 A between atoms: _1 and _2
|
|---|
| 77 | REMARK 2 A between atoms: _2 and _3
|
|---|
| 78 | REMARK 3 A between atoms: _3 and _4
|
|---|
| 79 | REMARK 4 A between atoms: _3 and _10
|
|---|
| 80 | REMARK x y z vdW Elec q Type
|
|---|
| 81 | REMARK _______ _______ _______ _____ _____ ______ ____
|
|---|
| 82 | ROOT
|
|---|
| 83 | ATOM 1 C UNL 1 12.893 24.597 5.521 0.00 0.00 +0.161 C
|
|---|
| 84 | ENDROOT
|
|---|
| 85 | BRANCH 1 2
|
|---|
| 86 | ATOM 2 N UNL 1 14.051 25.033 4.737 0.00 0.00 -0.290 N
|
|---|
| 87 | ATOM 3 C UNL 1 15.410 25.170 5.273 0.00 0.00 +0.109 C
|
|---|
| 88 | ATOM 4 C UNL 1 16.171 26.043 4.251 0.00 0.00 +0.028 C
|
|---|
| 89 | ATOM 5 C UNL 1 15.379 25.770 2.952 0.00 0.00 +0.097 C
|
|---|
| 90 | ATOM 6 C UNL 1 14.007 25.352 3.432 0.00 0.00 +0.216 C
|
|---|
| 91 | ATOM 7 O UNL 1 13.010 25.318 2.742 0.00 0.00 -0.276 OA
|
|---|
| 92 | ENDBRANCH 1 2
|
|---|
| 93 | BRANCH 1 8
|
|---|
| 94 | ATOM 8 C UNL 1 12.136 25.803 6.013 0.00 0.00 +0.231 C
|
|---|
| 95 | ATOM 9 O UNL 1 10.967 25.945 5.721 0.00 0.00 -0.274 OA
|
|---|
| 96 | ATOM 10 N UNL 1 12.756 26.724 6.777 0.00 0.00 -0.328 N
|
|---|
| 97 | ATOM 11 H UNL 1 12.260 27.511 7.098 0.00 0.00 +0.145 HD
|
|---|
| 98 | ATOM 12 H UNL 1 13.705 26.608 7.014 0.00 0.00 +0.145 HD
|
|---|
| 99 | ENDBRANCH 1 8
|
|---|
| 100 | BRANCH 1 14
|
|---|
| 101 | ATOM 13 C UNL 1 12.227 22.884 7.215 0.00 0.00 +0.006 C
|
|---|
| 102 | ATOM 14 C UNL 1 13.370 23.772 6.720 0.00 0.00 +0.028 C
|
|---|
| 103 | ENDBRANCH 1 14
|
|---|
| 104 | TORSDOF 3
|
|---|
| 105 | ENDMDL
|
|---|
| 106 | MODEL 4
|
|---|
| 107 | REMARK VINA RESULT: -4.4 1.775 2.503
|
|---|
| 108 | REMARK Name =
|
|---|
| 109 | REMARK 4 active torsions:
|
|---|
| 110 | REMARK status: ('A' for Active; 'I' for Inactive)
|
|---|
| 111 | REMARK 1 A between atoms: _1 and _2
|
|---|
| 112 | REMARK 2 A between atoms: _2 and _3
|
|---|
| 113 | REMARK 3 A between atoms: _3 and _4
|
|---|
| 114 | REMARK 4 A between atoms: _3 and _10
|
|---|
| 115 | REMARK x y z vdW Elec q Type
|
|---|
| 116 | REMARK _______ _______ _______ _____ _____ ______ ____
|
|---|
| 117 | ROOT
|
|---|
| 118 | ATOM 1 C UNL 1 12.289 25.494 8.236 0.00 0.00 +0.161 C
|
|---|
| 119 | ENDROOT
|
|---|
| 120 | BRANCH 1 2
|
|---|
| 121 | ATOM 2 N UNL 1 12.549 24.055 8.136 0.00 0.00 -0.290 N
|
|---|
| 122 | ATOM 3 C UNL 1 13.241 23.266 9.160 0.00 0.00 +0.109 C
|
|---|
| 123 | ATOM 4 C UNL 1 13.663 21.957 8.457 0.00 0.00 +0.028 C
|
|---|
| 124 | ATOM 5 C UNL 1 12.618 21.859 7.321 0.00 0.00 +0.097 C
|
|---|
| 125 | ATOM 6 C UNL 1 12.177 23.288 7.097 0.00 0.00 +0.216 C
|
|---|
| 126 | ATOM 7 O UNL 1 11.581 23.686 6.118 0.00 0.00 -0.276 OA
|
|---|
| 127 | ENDBRANCH 1 2
|
|---|
| 128 | BRANCH 1 8
|
|---|
| 129 | ATOM 8 C UNL 1 13.353 26.251 7.484 0.00 0.00 +0.231 C
|
|---|
| 130 | ATOM 9 O UNL 1 14.259 26.785 8.088 0.00 0.00 -0.274 OA
|
|---|
| 131 | ATOM 10 N UNL 1 13.298 26.333 6.140 0.00 0.00 -0.328 N
|
|---|
| 132 | ATOM 11 H UNL 1 13.994 26.828 5.649 0.00 0.00 +0.145 HD
|
|---|
| 133 | ATOM 12 H UNL 1 12.563 25.900 5.649 0.00 0.00 +0.145 HD
|
|---|
| 134 | ENDBRANCH 1 8
|
|---|
| 135 | BRANCH 1 14
|
|---|
| 136 | ATOM 13 C UNL 1 11.131 25.267 10.439 0.00 0.00 +0.006 C
|
|---|
| 137 | ATOM 14 C UNL 1 12.309 25.914 9.708 0.00 0.00 +0.028 C
|
|---|
| 138 | ENDBRANCH 1 14
|
|---|
| 139 | TORSDOF 3
|
|---|
| 140 | ENDMDL
|
|---|
| 141 | MODEL 5
|
|---|
| 142 | REMARK VINA RESULT: -4.4 2.095 3.716
|
|---|
| 143 | REMARK Name =
|
|---|
| 144 | REMARK 4 active torsions:
|
|---|
| 145 | REMARK status: ('A' for Active; 'I' for Inactive)
|
|---|
| 146 | REMARK 1 A between atoms: _1 and _2
|
|---|
| 147 | REMARK 2 A between atoms: _2 and _3
|
|---|
| 148 | REMARK 3 A between atoms: _3 and _4
|
|---|
| 149 | REMARK 4 A between atoms: _3 and _10
|
|---|
| 150 | REMARK x y z vdW Elec q Type
|
|---|
| 151 | REMARK _______ _______ _______ _____ _____ ______ ____
|
|---|
| 152 | ROOT
|
|---|
| 153 | ATOM 1 C UNL 1 12.920 24.141 8.336 0.00 0.00 +0.161 C
|
|---|
| 154 | ENDROOT
|
|---|
| 155 | BRANCH 1 2
|
|---|
| 156 | ATOM 2 N UNL 1 13.146 24.499 6.933 0.00 0.00 -0.290 N
|
|---|
| 157 | ATOM 3 C UNL 1 12.705 23.689 5.791 0.00 0.00 +0.109 C
|
|---|
| 158 | ATOM 4 C UNL 1 13.517 24.204 4.582 0.00 0.00 +0.028 C
|
|---|
| 159 | ATOM 5 C UNL 1 13.843 25.652 5.016 0.00 0.00 +0.097 C
|
|---|
| 160 | ATOM 6 C UNL 1 13.778 25.613 6.526 0.00 0.00 +0.216 C
|
|---|
| 161 | ATOM 7 O UNL 1 14.236 26.460 7.264 0.00 0.00 -0.276 OA
|
|---|
| 162 | ENDBRANCH 1 2
|
|---|
| 163 | BRANCH 1 8
|
|---|
| 164 | ATOM 8 C UNL 1 12.785 22.646 8.459 0.00 0.00 +0.231 C
|
|---|
| 165 | ATOM 9 O UNL 1 11.702 22.153 8.696 0.00 0.00 -0.274 OA
|
|---|
| 166 | ATOM 10 N UNL 1 13.866 21.856 8.305 0.00 0.00 -0.328 N
|
|---|
| 167 | ATOM 11 H UNL 1 13.777 20.879 8.385 0.00 0.00 +0.145 HD
|
|---|
| 168 | ATOM 12 H UNL 1 14.745 22.257 8.113 0.00 0.00 +0.145 HD
|
|---|
| 169 | ENDBRANCH 1 8
|
|---|
| 170 | BRANCH 1 14
|
|---|
| 171 | ATOM 13 C UNL 1 11.931 25.586 10.119 0.00 0.00 +0.006 C
|
|---|
| 172 | ATOM 14 C UNL 1 11.636 24.812 8.832 0.00 0.00 +0.028 C
|
|---|
| 173 | ENDBRANCH 1 14
|
|---|
| 174 | TORSDOF 3
|
|---|
| 175 | ENDMDL
|
|---|
| 176 | MODEL 6
|
|---|
| 177 | REMARK VINA RESULT: -4.3 1.873 2.442
|
|---|
| 178 | REMARK Name =
|
|---|
| 179 | REMARK 4 active torsions:
|
|---|
| 180 | REMARK status: ('A' for Active; 'I' for Inactive)
|
|---|
| 181 | REMARK 1 A between atoms: _1 and _2
|
|---|
| 182 | REMARK 2 A between atoms: _2 and _3
|
|---|
| 183 | REMARK 3 A between atoms: _3 and _4
|
|---|
| 184 | REMARK 4 A between atoms: _3 and _10
|
|---|
| 185 | REMARK x y z vdW Elec q Type
|
|---|
| 186 | REMARK _______ _______ _______ _____ _____ ______ ____
|
|---|
| 187 | ROOT
|
|---|
| 188 | ATOM 1 C UNL 1 12.869 25.176 6.020 0.00 0.00 +0.161 C
|
|---|
| 189 | ENDROOT
|
|---|
| 190 | BRANCH 1 2
|
|---|
| 191 | ATOM 2 N UNL 1 12.775 24.254 7.155 0.00 0.00 -0.290 N
|
|---|
| 192 | ATOM 3 C UNL 1 12.605 22.802 7.031 0.00 0.00 +0.109 C
|
|---|
| 193 | ATOM 4 C UNL 1 12.128 22.322 8.420 0.00 0.00 +0.028 C
|
|---|
| 194 | ATOM 5 C UNL 1 12.696 23.424 9.345 0.00 0.00 +0.097 C
|
|---|
| 195 | ATOM 6 C UNL 1 12.842 24.630 8.444 0.00 0.00 +0.216 C
|
|---|
| 196 | ATOM 7 O UNL 1 12.988 25.771 8.828 0.00 0.00 -0.276 OA
|
|---|
| 197 | ENDBRANCH 1 2
|
|---|
| 198 | BRANCH 1 8
|
|---|
| 199 | ATOM 8 C UNL 1 14.253 25.768 5.965 0.00 0.00 +0.231 C
|
|---|
| 200 | ATOM 9 O UNL 1 15.182 25.101 5.561 0.00 0.00 -0.274 OA
|
|---|
| 201 | ATOM 10 N UNL 1 14.458 27.039 6.364 0.00 0.00 -0.328 N
|
|---|
| 202 | ATOM 11 H UNL 1 15.363 27.425 6.327 0.00 0.00 +0.145 HD
|
|---|
| 203 | ATOM 12 H UNL 1 13.704 27.580 6.692 0.00 0.00 +0.145 HD
|
|---|
| 204 | ENDBRANCH 1 8
|
|---|
| 205 | BRANCH 1 14
|
|---|
| 206 | ATOM 13 C UNL 1 10.466 25.801 5.733 0.00 0.00 +0.006 C
|
|---|
| 207 | ATOM 14 C UNL 1 11.840 26.297 6.187 0.00 0.00 +0.028 C
|
|---|
| 208 | ENDBRANCH 1 14
|
|---|
| 209 | TORSDOF 3
|
|---|
| 210 | ENDMDL
|
|---|
| 211 | MODEL 7
|
|---|
| 212 | REMARK VINA RESULT: -4.3 3.584 4.982
|
|---|
| 213 | REMARK Name =
|
|---|
| 214 | REMARK 4 active torsions:
|
|---|
| 215 | REMARK status: ('A' for Active; 'I' for Inactive)
|
|---|
| 216 | REMARK 1 A between atoms: _1 and _2
|
|---|
| 217 | REMARK 2 A between atoms: _2 and _3
|
|---|
| 218 | REMARK 3 A between atoms: _3 and _4
|
|---|
| 219 | REMARK 4 A between atoms: _3 and _10
|
|---|
| 220 | REMARK x y z vdW Elec q Type
|
|---|
| 221 | REMARK _______ _______ _______ _____ _____ ______ ____
|
|---|
| 222 | ROOT
|
|---|
| 223 | ATOM 1 C UNL 1 14.557 24.588 3.279 0.00 0.00 +0.161 C
|
|---|
| 224 | ENDROOT
|
|---|
| 225 | BRANCH 1 2
|
|---|
| 226 | ATOM 2 N UNL 1 14.176 24.961 4.644 0.00 0.00 -0.290 N
|
|---|
| 227 | ATOM 3 C UNL 1 13.123 24.295 5.421 0.00 0.00 +0.109 C
|
|---|
| 228 | ATOM 4 C UNL 1 12.783 25.267 6.572 0.00 0.00 +0.028 C
|
|---|
| 229 | ATOM 5 C UNL 1 14.101 26.066 6.709 0.00 0.00 +0.097 C
|
|---|
| 230 | ATOM 6 C UNL 1 14.750 25.951 5.348 0.00 0.00 +0.216 C
|
|---|
| 231 | ATOM 7 O UNL 1 15.651 26.656 4.946 0.00 0.00 -0.276 OA
|
|---|
| 232 | ENDBRANCH 1 2
|
|---|
| 233 | BRANCH 1 8
|
|---|
| 234 | ATOM 8 C UNL 1 14.178 25.695 2.331 0.00 0.00 +0.231 C
|
|---|
| 235 | ATOM 9 O UNL 1 13.009 25.930 2.109 0.00 0.00 -0.274 OA
|
|---|
| 236 | ATOM 10 N UNL 1 15.138 26.426 1.730 0.00 0.00 -0.328 N
|
|---|
| 237 | ATOM 11 H UNL 1 14.889 27.150 1.111 0.00 0.00 +0.145 HD
|
|---|
| 238 | ATOM 12 H UNL 1 16.087 26.236 1.911 0.00 0.00 +0.145 HD
|
|---|
| 239 | ENDBRANCH 1 8
|
|---|
| 240 | BRANCH 1 14
|
|---|
| 241 | ATOM 13 C UNL 1 14.393 22.786 1.555 0.00 0.00 +0.006 C
|
|---|
| 242 | ATOM 14 C UNL 1 13.827 23.302 2.879 0.00 0.00 +0.028 C
|
|---|
| 243 | ENDBRANCH 1 14
|
|---|
| 244 | TORSDOF 3
|
|---|
| 245 | ENDMDL
|
|---|
| 246 | MODEL 8
|
|---|
| 247 | REMARK VINA RESULT: -4.2 3.075 4.264
|
|---|
| 248 | REMARK Name =
|
|---|
| 249 | REMARK 4 active torsions:
|
|---|
| 250 | REMARK status: ('A' for Active; 'I' for Inactive)
|
|---|
| 251 | REMARK 1 A between atoms: _1 and _2
|
|---|
| 252 | REMARK 2 A between atoms: _2 and _3
|
|---|
| 253 | REMARK 3 A between atoms: _3 and _4
|
|---|
| 254 | REMARK 4 A between atoms: _3 and _10
|
|---|
| 255 | REMARK x y z vdW Elec q Type
|
|---|
| 256 | REMARK _______ _______ _______ _____ _____ ______ ____
|
|---|
| 257 | ROOT
|
|---|
| 258 | ATOM 1 C UNL 1 14.463 24.919 4.552 0.00 0.00 +0.161 C
|
|---|
| 259 | ENDROOT
|
|---|
| 260 | BRANCH 1 2
|
|---|
| 261 | ATOM 2 N UNL 1 13.767 25.302 5.783 0.00 0.00 -0.290 N
|
|---|
| 262 | ATOM 3 C UNL 1 14.009 26.550 6.516 0.00 0.00 +0.109 C
|
|---|
| 263 | ATOM 4 C UNL 1 13.404 26.327 7.920 0.00 0.00 +0.028 C
|
|---|
| 264 | ATOM 5 C UNL 1 12.330 25.252 7.633 0.00 0.00 +0.097 C
|
|---|
| 265 | ATOM 6 C UNL 1 12.820 24.560 6.381 0.00 0.00 +0.216 C
|
|---|
| 266 | ATOM 7 O UNL 1 12.423 23.486 5.980 0.00 0.00 -0.276 OA
|
|---|
| 267 | ENDBRANCH 1 2
|
|---|
| 268 | BRANCH 1 8
|
|---|
| 269 | ATOM 8 C UNL 1 15.662 25.810 4.354 0.00 0.00 +0.231 C
|
|---|
| 270 | ATOM 9 O UNL 1 16.759 25.437 4.712 0.00 0.00 -0.274 OA
|
|---|
| 271 | ATOM 10 N UNL 1 15.515 27.019 3.778 0.00 0.00 -0.328 N
|
|---|
| 272 | ATOM 11 H UNL 1 16.299 27.600 3.648 0.00 0.00 +0.145 HD
|
|---|
| 273 | ATOM 12 H UNL 1 14.624 27.321 3.487 0.00 0.00 +0.145 HD
|
|---|
| 274 | ENDBRANCH 1 8
|
|---|
| 275 | BRANCH 1 14
|
|---|
| 276 | ATOM 13 C UNL 1 13.661 23.861 2.435 0.00 0.00 +0.006 C
|
|---|
| 277 | ATOM 14 C UNL 1 13.513 25.070 3.361 0.00 0.00 +0.028 C
|
|---|
| 278 | ENDBRANCH 1 14
|
|---|
| 279 | TORSDOF 3
|
|---|
| 280 | ENDMDL
|
|---|
| 281 | MODEL 9
|
|---|
| 282 | REMARK VINA RESULT: -4.2 2.191 3.973
|
|---|
| 283 | REMARK Name =
|
|---|
| 284 | REMARK 4 active torsions:
|
|---|
| 285 | REMARK status: ('A' for Active; 'I' for Inactive)
|
|---|
| 286 | REMARK 1 A between atoms: _1 and _2
|
|---|
| 287 | REMARK 2 A between atoms: _2 and _3
|
|---|
| 288 | REMARK 3 A between atoms: _3 and _4
|
|---|
| 289 | REMARK 4 A between atoms: _3 and _10
|
|---|
| 290 | REMARK x y z vdW Elec q Type
|
|---|
| 291 | REMARK _______ _______ _______ _____ _____ ______ ____
|
|---|
| 292 | ROOT
|
|---|
| 293 | ATOM 1 C UNL 1 13.172 25.508 7.590 0.00 0.00 +0.161 C
|
|---|
| 294 | ENDROOT
|
|---|
| 295 | BRANCH 1 2
|
|---|
| 296 | ATOM 2 N UNL 1 14.172 26.265 6.832 0.00 0.00 -0.290 N
|
|---|
| 297 | ATOM 3 C UNL 1 14.680 27.585 7.222 0.00 0.00 +0.109 C
|
|---|
| 298 | ATOM 4 C UNL 1 15.346 28.161 5.952 0.00 0.00 +0.028 C
|
|---|
| 299 | ATOM 5 C UNL 1 15.718 26.874 5.180 0.00 0.00 +0.097 C
|
|---|
| 300 | ATOM 6 C UNL 1 14.746 25.836 5.696 0.00 0.00 +0.216 C
|
|---|
| 301 | ATOM 7 O UNL 1 14.513 24.774 5.157 0.00 0.00 -0.276 OA
|
|---|
| 302 | ENDBRANCH 1 2
|
|---|
| 303 | BRANCH 1 8
|
|---|
| 304 | ATOM 8 C UNL 1 11.998 25.193 6.700 0.00 0.00 +0.231 C
|
|---|
| 305 | ATOM 9 O UNL 1 11.288 26.090 6.294 0.00 0.00 -0.274 OA
|
|---|
| 306 | ATOM 10 N UNL 1 11.737 23.918 6.354 0.00 0.00 -0.328 N
|
|---|
| 307 | ATOM 11 H UNL 1 10.970 23.713 5.771 0.00 0.00 +0.145 HD
|
|---|
| 308 | ATOM 12 H UNL 1 12.313 23.190 6.683 0.00 0.00 +0.145 HD
|
|---|
| 309 | ENDBRANCH 1 8
|
|---|
| 310 | BRANCH 1 14
|
|---|
| 311 | ATOM 13 C UNL 1 12.057 25.422 9.825 0.00 0.00 +0.006 C
|
|---|
| 312 | ATOM 14 C UNL 1 12.698 26.342 8.784 0.00 0.00 +0.028 C
|
|---|
| 313 | ENDBRANCH 1 14
|
|---|
| 314 | TORSDOF 3
|
|---|
| 315 | ENDMDL
|
|---|
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