AMBER Archive (2009)

Subject: RE: [AMBER] Amber with AMOEBA force-field

From: Tomasio, Susana (S.M.T.Tomasio_at_warwick.ac.uk)
Date: Mon Apr 06 2009 - 08:40:49 CDT

Hi again

I am trying to simulate a box of amoeba water, but I get this error when I try to upload the pdb file:basic_string::substr

The pdb file is the following:

HETATM 1 O HOH 1 5.237 7.086 -1.133
HETATM 2 H HOH 1 5.586 7.912 -0.793
HETATM 3 H HOH 1 4.509 7.314 -1.736
HETATM 4 O HOH 2 -6.473 -7.376 -2.533
HETATM 5 H HOH 2 -5.801 -6.898 -1.930
HETATM 6 H HOH 2 -6.157 -8.241 -2.784
HETATM 7 O HOH 3 3.153 0.856 7.374
HETATM 8 H HOH 3 3.337 -0.027 6.929
HETATM 9 H HOH 3 3.984 1.225 7.741
HETATM 10 O HOH 4 4.794 3.194 -2.985
HETATM 11 H HOH 4 5.527 3.243 -3.617
HETATM 12 H HOH 4 5.129 3.441 -2.084
HETATM 13 O HOH 5 -7.564 1.567 -5.296
HETATM 14 H HOH 5 -7.856 2.141 -6.044
HETATM 15 H HOH 5 -6.862 2.041 -4.865
HETATM 16 O HOH 6 -8.705 7.338 3.326
HETATM 17 H HOH 6 -8.450 7.648 4.216
HETATM 18 H HOH 6 -9.333 6.691 3.457
HETATM 19 O HOH 7 2.352 -5.387 7.021
HETATM 20 H HOH 7 1.635 -4.884 7.382
HETATM 21 H HOH 7 3.089 -5.020 7.523
HETATM 22 O HOH 8 -6.693 -4.580 3.618
HETATM 23 H HOH 8 -7.305 -3.850 3.567
HETATM 24 H HOH 8 -5.883 -4.130 3.757
HETATM 25 O HOH 9 -5.490 4.674 -0.600
HETATM 26 H HOH 9 -5.533 5.393 -1.239
HETATM 27 H HOH 9 -6.253 4.205 -0.919
HETATM 28 O HOH 10 1.963 -8.503 -6.303
HETATM 29 H HOH 10 2.284 -7.714 -6.705
HETATM 30 H HOH 10 1.494 -8.348 -5.480
HETATM 31 O HOH 11 4.863 -6.951 7.092
HETATM 32 H HOH 11 4.761 -7.842 6.713
HETATM 33 H HOH 11 5.316 -7.029 7.953
HETATM 34 O HOH 12 -5.212 -6.574 5.730
HETATM 35 H HOH 12 -5.585 -5.675 5.786
HETATM 36 H HOH 12 -4.694 -6.825 6.520
HETATM 37 O HOH 13 1.274 -8.100 5.839
HETATM 38 H HOH 13 1.008 -8.840 6.438
HETATM 39 H HOH 13 1.813 -7.401 6.241
HETATM 40 O HOH 14 -7.512 7.493 -3.501
HETATM 41 H HOH 14 -7.603 7.801 -4.401
HETATM 42 H HOH 14 -8.375 7.174 -3.242
HETATM 43 O HOH 15 -3.380 -8.122 6.919
HETATM 44 H HOH 15 -2.695 -7.717 6.357
HETATM 45 H HOH 15 -3.187 -7.868 7.803
HETATM 46 O HOH 16 -5.992 4.645 -6.074
HETATM 47 H HOH 16 -6.858 4.338 -6.333
HETATM 48 H HOH 16 -6.074 5.628 -6.121
HETATM 49 O HOH 17 -4.225 -3.018 3.753
HETATM 50 H HOH 17 -4.054 -3.173 4.708
HETATM 51 H HOH 17 -3.397 -3.288 3.355
HETATM 52 O HOH 18 6.207 0.637 2.212
HETATM 53 H HOH 18 5.562 -0.002 2.654
HETATM 54 H HOH 18 5.932 0.504 1.261
HETATM 55 O HOH 19 2.364 6.825 -2.192
HETATM 56 H HOH 19 2.254 6.576 -1.223
HETATM 57 H HOH 19 2.520 7.784 -2.279
HETATM 58 O HOH 20 6.035 -8.085 0.190
HETATM 59 H HOH 20 5.861 -7.568 -0.645
HETATM 60 H HOH 20 6.982 -7.959 0.355
HETATM 61 O HOH 21 -2.441 3.231 -1.095
HETATM 62 H HOH 21 -2.209 4.158 -0.905
HETATM 63 H HOH 21 -3.382 3.315 -1.413
HETATM 64 O HOH 22 -4.864 -5.126 -7.050
HETATM 65 H HOH 22 -5.409 -5.037 -6.257
HETATM 66 H HOH 22 -5.508 -4.948 -7.802
HETATM 67 O HOH 23 6.614 4.715 -6.486
HETATM 68 H HOH 23 5.897 4.181 -6.213
HETATM 69 H HOH 23 6.168 5.490 -6.972
HETATM 70 O HOH 24 3.545 -3.962 -6.648
HETATM 71 H HOH 24 3.138 -3.827 -5.803
HETATM 72 H HOH 24 3.189 -4.804 -6.960
HETATM 73 O HOH 25 3.900 -7.691 2.043
HETATM 74 H HOH 25 4.574 -8.063 1.522
HETATM 75 H HOH 25 3.730 -8.341 2.745
HETATM 76 O HOH 26 -6.188 -7.913 -8.223
HETATM 77 H HOH 26 -5.900 -7.104 -8.621
HETATM 78 H HOH 26 -6.310 -8.436 -9.058
HETATM 79 O HOH 27 -0.973 4.346 3.951
HETATM 80 H HOH 27 -0.589 4.230 3.024
HETATM 81 H HOH 27 -0.195 4.652 4.476
HETATM 82 O HOH 28 -7.758 -1.930 -8.768
HETATM 83 H HOH 28 -7.632 -1.360 -8.006
HETATM 84 H HOH 28 -7.943 -1.355 -9.513
HETATM 85 O HOH 29 -6.481 -1.548 -0.306
HETATM 86 H HOH 29 -6.315 -1.764 0.655
HETATM 87 H HOH 29 -5.574 -1.569 -0.755
HETATM 88 O HOH 30 -0.700 4.492 0.629
HETATM 89 H HOH 30 -0.145 5.294 0.565
HETATM 90 H HOH 30 -1.545 4.972 0.569
HETATM 91 O HOH 31 1.129 2.710 -4.406
HETATM 92 H HOH 31 1.464 3.603 -4.200
HETATM 93 H HOH 31 0.480 2.569 -3.680
HETATM 94 O HOH 32 -8.061 -7.361 -6.521
HETATM 95 H HOH 32 -8.672 -8.054 -6.305
HETATM 96 H HOH 32 -7.480 -7.780 -7.157
HETATM 97 O HOH 33 3.039 0.887 -5.382
HETATM 98 H HOH 33 2.373 1.476 -4.931
HETATM 99 H HOH 33 2.712 0.897 -6.298
HETATM 100 O HOH 34 -3.328 -4.334 -0.098
HETATM 101 H HOH 34 -2.583 -4.473 -0.703
HETATM 102 H HOH 34 -2.962 -4.086 0.775
HETATM 103 O HOH 35 -3.164 4.040 -6.594
HETATM 104 H HOH 35 -4.082 4.390 -6.585
HETATM 105 H HOH 35 -2.591 4.759 -6.780
HETATM 106 O HOH 36 7.170 5.866 -2.975
HETATM 107 H HOH 36 6.686 6.043 -2.150
HETATM 108 H HOH 36 7.302 4.927 -3.100
HETATM 109 O HOH 37 -7.101 2.580 -1.735
HETATM 110 H HOH 37 -6.542 2.466 -2.523
HETATM 111 H HOH 37 -6.793 1.946 -1.097
HETATM 112 O HOH 38 6.353 -4.143 -6.064
HETATM 113 H HOH 38 5.358 -4.107 -5.914
HETATM 114 H HOH 38 6.650 -3.544 -5.380
HETATM 115 O HOH 39 -0.227 2.744 8.640
HETATM 116 H HOH 39 -0.309 2.422 9.571
HETATM 117 H HOH 39 0.683 3.000 8.487
HETATM 118 O HOH 40 4.785 -3.768 3.447
HETATM 119 H HOH 40 4.099 -4.387 3.757
HETATM 120 H HOH 40 4.617 -3.549 2.530
HETATM 121 O HOH 41 6.905 4.993 4.005
HETATM 122 H HOH 41 7.606 4.456 4.359
HETATM 123 H HOH 41 6.921 4.786 3.041
HETATM 124 O HOH 42 -4.012 -3.483 6.460
HETATM 125 H HOH 42 -4.243 -2.561 6.703
HETATM 126 H HOH 42 -3.158 -3.644 6.870
HETATM 127 O HOH 43 -3.086 5.613 0.822
HETATM 128 H HOH 43 -2.963 6.139 1.630
HETATM 129 H HOH 43 -3.987 5.437 0.682
HETATM 130 O HOH 44 4.246 3.339 1.989
HETATM 131 H HOH 44 4.648 3.546 1.093
HETATM 132 H HOH 44 4.960 2.753 2.393
HETATM 133 O HOH 45 0.107 6.603 -3.851
HETATM 134 H HOH 45 0.210 6.267 -4.744
HETATM 135 H HOH 45 0.960 6.310 -3.584
HETATM 136 O HOH 46 -7.026 1.029 0.569
HETATM 137 H HOH 46 -7.664 1.045 1.238
HETATM 138 H HOH 46 -6.885 0.108 0.321
HETATM 139 O HOH 47 2.855 -1.857 6.236
HETATM 140 H HOH 47 2.714 -1.950 5.301
HETATM 141 H HOH 47 3.698 -2.273 6.495
HETATM 142 O HOH 48 5.292 0.548 -2.904
HETATM 143 H HOH 48 4.692 -0.212 -3.028
HETATM 144 H HOH 48 4.802 1.363 -2.987
HETATM 145 O HOH 49 2.221 3.799 7.403
HETATM 146 H HOH 49 2.666 4.673 7.625
HETATM 147 H HOH 49 2.870 3.073 7.318
HETATM 148 O HOH 50 -5.349 2.913 -3.823
HETATM 149 H HOH 50 -4.631 2.260 -3.951
HETATM 150 H HOH 50 -5.155 3.702 -4.429
HETATM 151 O HOH 51 3.353 8.087 4.349
HETATM 152 H HOH 51 4.215 8.405 4.675
HETATM 153 H HOH 51 2.764 8.499 4.950
HETATM 154 O HOH 52 -3.539 0.844 -3.759
HETATM 155 H HOH 52 -3.805 0.355 -4.566
HETATM 156 H HOH 52 -2.595 1.098 -3.906
HETATM 157 O HOH 53 -1.295 -6.874 -5.033
HETATM 158 H HOH 53 -1.036 -6.201 -5.711
HETATM 159 H HOH 53 -1.862 -6.386 -4.380
HETATM 160 O HOH 54 2.379 -4.037 -4.239
HETATM 161 H HOH 54 2.925 -4.808 -3.922
HETATM 162 H HOH 54 1.482 -4.104 -3.834
HETATM 163 O HOH 55 -5.203 0.832 2.952
HETATM 164 H HOH 55 -4.887 1.189 2.121
HETATM 165 H HOH 55 -4.406 0.400 3.230
HETATM 166 O HOH 56 1.792 0.592 -7.896
HETATM 167 H HOH 56 1.870 0.731 -8.853
HETATM 168 H HOH 56 0.797 0.766 -7.744
HETATM 169 O HOH 57 -4.739 8.419 2.560
HETATM 170 H HOH 57 -5.515 8.341 1.903
HETATM 171 H HOH 57 -5.153 7.926 3.312
HETATM 172 O HOH 58 -3.280 -2.958 -6.122
HETATM 173 H HOH 58 -3.702 -3.752 -6.627
HETATM 174 H HOH 58 -3.690 -2.109 -6.416
HETATM 175 O HOH 59 8.640 -6.098 4.632
HETATM 176 H HOH 59 9.490 -5.596 4.560
HETATM 177 H HOH 59 8.182 -5.578 5.349
HETATM 178 O HOH 60 6.987 -1.505 -1.587
HETATM 179 H HOH 60 7.900 -1.941 -1.522
HETATM 180 H HOH 60 7.140 -0.578 -1.384
HETATM 181 O HOH 61 -4.179 2.975 5.417
HETATM 182 H HOH 61 -3.821 2.266 4.902
HETATM 183 H HOH 61 -3.584 3.397 6.072
HETATM 184 O HOH 62 -3.216 1.493 -7.944
HETATM 185 H HOH 62 -2.918 2.128 -7.288
HETATM 186 H HOH 62 -2.469 0.878 -7.994
HETATM 187 O HOH 63 -6.528 7.905 -0.008
HETATM 188 H HOH 63 -6.221 7.702 -0.908
HETATM 189 H HOH 63 -7.358 8.452 0.013
HETATM 190 O HOH 64 0.053 -5.848 -7.214
HETATM 191 H HOH 64 0.079 -5.206 -7.938
HETATM 192 H HOH 64 0.835 -6.355 -7.368
HETATM 193 O HOH 65 0.592 -1.137 -1.698
HETATM 194 H HOH 65 0.200 -1.541 -0.931
HETATM 195 H HOH 65 1.227 -1.767 -2.061
HETATM 196 O HOH 66 6.363 0.889 -0.268
HETATM 197 H HOH 66 6.716 1.781 -0.232
HETATM 198 H HOH 66 5.756 0.852 -1.011
HETATM 199 O HOH 67 -5.244 7.458 -6.576
HETATM 200 H HOH 67 -5.533 8.285 -6.976
HETATM 201 H HOH 67 -4.276 7.631 -6.450
HETATM 202 O HOH 68 7.506 -8.703 8.366
HETATM 203 H HOH 68 7.423 -8.046 9.063
HETATM 204 H HOH 68 7.966 -9.439 8.797
HETATM 205 O HOH 69 -7.027 5.379 1.649
HETATM 206 H HOH 69 -7.367 6.206 1.976
HETATM 207 H HOH 69 -6.515 5.598 0.861
HETATM 208 O HOH 70 -8.621 -8.470 5.851
HETATM 209 H HOH 70 -8.658 -7.608 5.525
HETATM 210 H HOH 70 -9.185 -8.535 6.643
HETATM 211 O HOH 71 8.490 6.577 -8.186
HETATM 212 H HOH 71 8.400 5.842 -8.734
HETATM 213 H HOH 71 9.446 6.607 -8.014
HETATM 214 O HOH 72 2.952 4.915 -4.346
HETATM 215 H HOH 72 2.876 5.659 -3.738
HETATM 216 H HOH 72 3.667 4.388 -3.898
HETATM 217 O HOH 73 1.951 -1.483 3.557
HETATM 218 H HOH 73 2.247 -1.807 2.718
HETATM 219 H HOH 73 1.381 -0.741 3.481
HETATM 220 O HOH 74 5.846 -0.131 6.284
HETATM 221 H HOH 74 5.982 0.778 6.606
HETATM 222 H HOH 74 5.731 -0.267 5.327
HETATM 223 O HOH 75 -3.410 0.952 0.453
HETATM 224 H HOH 75 -3.419 0.213 -0.160
HETATM 225 H HOH 75 -3.096 1.732 -0.076
HETATM 226 O HOH 76 3.196 -2.266 1.150
HETATM 227 H HOH 76 2.624 -3.008 1.007
HETATM 228 H HOH 76 2.853 -1.597 0.575
HETATM 229 O HOH 77 4.884 -7.231 -6.129
HETATM 230 H HOH 77 4.921 -6.684 -5.332
HETATM 231 H HOH 77 4.736 -8.159 -5.766
HETATM 232 O HOH 78 7.755 3.437 -3.705
HETATM 233 H HOH 78 8.411 3.023 -3.137
HETATM 234 H HOH 78 8.001 3.328 -4.652
HETATM 235 O HOH 79 5.308 4.964 6.331
HETATM 236 H HOH 79 5.039 5.868 6.643
HETATM 237 H HOH 79 5.658 5.163 5.438
HETATM 238 O HOH 80 -0.518 8.537 1.518
HETATM 239 H HOH 80 -0.038 9.186 2.078
HETATM 240 H HOH 80 -1.228 8.305 2.140
HETATM 241 O HOH 81 2.779 -1.227 -3.805
HETATM 242 H HOH 81 2.702 -2.107 -4.145
HETATM 243 H HOH 81 2.778 -0.582 -4.482
HETATM 244 O HOH 82 -6.559 -5.986 -4.841
HETATM 245 H HOH 82 -6.570 -6.540 -4.036
HETATM 246 H HOH 82 -7.219 -6.443 -5.354
HETATM 247 O HOH 83 1.731 -4.807 0.716
HETATM 248 H HOH 83 2.242 -5.245 0.047
HETATM 249 H HOH 83 1.341 -5.505 1.348
HETATM 250 O HOH 84 -3.032 8.670 -0.777
HETATM 251 H HOH 84 -2.260 8.876 -0.200
HETATM 252 H HOH 84 -3.267 7.792 -0.434
HETATM 253 O HOH 85 5.215 1.742 -8.578
HETATM 254 H HOH 85 4.841 2.062 -7.739
HETATM 255 H HOH 85 5.963 1.169 -8.296
HETATM 256 O HOH 86 -6.148 8.541 6.729
HETATM 257 H HOH 86 -6.996 8.857 6.363
HETATM 258 H HOH 86 -5.500 9.150 6.345
HETATM 259 O HOH 87 2.772 -7.993 -2.371
HETATM 260 H HOH 87 2.580 -7.738 -1.483
HETATM 261 H HOH 87 2.033 -7.726 -2.854
HETATM 262 O HOH 88 8.646 -8.164 1.103
HETATM 263 H HOH 88 8.459 -8.557 1.959
HETATM 264 H HOH 88 9.134 -7.288 1.208
HETATM 265 O HOH 89 7.224 -2.721 -8.127
HETATM 266 H HOH 89 8.151 -2.793 -8.254
HETATM 267 H HOH 89 7.020 -3.291 -7.370
HETATM 268 O HOH 90 5.391 -3.302 -0.213
HETATM 269 H HOH 90 5.927 -2.731 -0.681
HETATM 270 H HOH 90 4.787 -2.662 0.262
HETATM 271 O HOH 91 6.300 -5.908 -8.320
HETATM 272 H HOH 91 6.579 -5.408 -7.586
HETATM 273 H HOH 91 6.867 -5.690 -9.092
HETATM 274 O HOH 92 -7.174 -1.091 -6.199
HETATM 275 H HOH 92 -7.315 -1.809 -5.514
HETATM 276 H HOH 92 -7.517 -0.342 -5.671
HETATM 277 O HOH 93 -2.349 -4.485 2.553
HETATM 278 H HOH 93 -2.866 -5.221 2.739
HETATM 279 H HOH 93 -1.605 -4.666 3.105
HETATM 280 O HOH 94 -3.144 0.087 4.594
HETATM 281 H HOH 94 -2.471 -0.331 4.090
HETATM 282 H HOH 94 -3.356 -0.386 5.416
HETATM 283 O HOH 95 3.825 -5.988 -0.578
HETATM 284 H HOH 95 4.233 -5.461 -1.259
HETATM 285 H HOH 95 4.396 -5.823 0.195
HETATM 286 O HOH 96 -2.599 8.240 -5.645
HETATM 287 H HOH 96 -2.362 9.157 -5.572
HETATM 288 H HOH 96 -2.588 7.979 -4.708
HETATM 289 O HOH 97 -4.147 -0.822 -1.463
HETATM 290 H HOH 97 -4.330 -0.178 -2.159
HETATM 291 H HOH 97 -3.649 -1.524 -1.923
HETATM 292 O HOH 98 5.905 -7.514 -2.651
HETATM 293 H HOH 98 5.900 -8.391 -3.111
HETATM 294 H HOH 98 6.836 -7.178 -2.769
HETATM 295 O HOH 99 -1.179 -6.835 5.495
HETATM 296 H HOH 99 -1.465 -6.996 4.590
HETATM 297 H HOH 99 -0.422 -7.435 5.613
HETATM 298 O HOH 100 -1.323 -4.319 6.124
HETATM 299 H HOH 100 -0.875 -3.791 5.490
HETATM 300 H HOH 100 -1.107 -5.277 5.884
HETATM 301 O HOH 101 5.440 -2.920 7.184
HETATM 302 H HOH 101 5.632 -3.071 8.137
HETATM 303 H HOH 101 5.661 -1.966 7.074
HETATM 304 O HOH 102 8.101 4.597 7.294
HETATM 305 H HOH 102 7.152 4.397 7.054
HETATM 306 H HOH 102 8.506 3.778 7.607
HETATM 307 O HOH 103 -5.180 6.984 4.657
HETATM 308 H HOH 103 -5.599 6.149 4.369
HETATM 309 H HOH 103 -5.752 7.370 5.357
HETATM 310 O HOH 104 3.047 5.770 2.408
HETATM 311 H HOH 104 3.609 4.988 2.587
HETATM 312 H HOH 104 3.327 6.392 3.102
HETATM 313 O HOH 105 1.259 6.709 0.509
HETATM 314 H HOH 105 1.882 6.436 1.224
HETATM 315 H HOH 105 0.713 7.328 0.994
HETATM 316 O HOH 106 -0.434 -3.610 -3.302
HETATM 317 H HOH 106 -0.679 -2.814 -2.877
HETATM 318 H HOH 106 -1.114 -4.307 -3.343
HETATM 319 O HOH 107 5.318 7.491 -4.100
HETATM 320 H HOH 107 4.752 7.272 -4.903
HETATM 321 H HOH 107 5.951 6.775 -3.985
HETATM 322 O HOH 108 7.005 -5.135 6.702
HETATM 323 H HOH 108 6.619 -4.285 6.867
HETATM 324 H HOH 108 6.232 -5.764 6.605
HETATM 325 O HOH 109 -3.093 -6.784 3.724
HETATM 326 H HOH 109 -3.615 -7.515 3.281
HETATM 327 H HOH 109 -3.712 -6.556 4.421
HETATM 328 O HOH 110 2.618 6.966 8.426
HETATM 329 H HOH 110 2.606 6.911 9.375
HETATM 330 H HOH 110 1.675 6.970 8.108
HETATM 331 O HOH 111 8.059 7.953 -5.737
HETATM 332 H HOH 111 7.947 7.152 -6.278
HETATM 333 H HOH 111 7.160 8.123 -5.338
HETATM 334 O HOH 112 -2.928 -5.681 -3.107
HETATM 335 H HOH 112 -3.415 -6.133 -2.408
HETATM 336 H HOH 112 -3.562 -4.984 -3.369
HETATM 337 O HOH 113 7.757 -4.989 0.405
HETATM 338 H HOH 113 8.225 -5.351 1.158
HETATM 339 H HOH 113 6.820 -4.729 0.676
HETATM 340 O HOH 114 4.666 -0.848 3.816
HETATM 341 H HOH 114 3.747 -0.658 3.779
HETATM 342 H HOH 114 4.746 -1.802 3.893
HETATM 343 O HOH 115 -7.080 -6.053 1.004
HETATM 344 H HOH 115 -6.210 -6.140 0.539
HETATM 345 H HOH 115 -6.797 -5.602 1.793
HETATM 346 O HOH 116 -5.197 6.721 -2.214
HETATM 347 H HOH 116 -5.748 7.124 -2.895
HETATM 348 H HOH 116 -4.348 6.844 -2.666
HETATM 349 O HOH 117 -2.709 7.348 -2.999
HETATM 350 H HOH 117 -2.631 8.085 -2.327
HETATM 351 H HOH 117 -1.788 7.072 -3.095
HETATM 352 O HOH 118 -0.658 -5.426 -0.642
HETATM 353 H HOH 118 0.021 -5.088 -0.122
HETATM 354 H HOH 118 -0.232 -6.139 -1.190
HETATM 355 O HOH 119 -6.082 -4.655 7.998
HETATM 356 H HOH 119 -5.364 -4.266 7.442
HETATM 357 H HOH 119 -6.801 -4.103 8.198
HETATM 358 O HOH 120 -2.648 4.170 7.922
HETATM 359 H HOH 120 -1.757 3.986 8.247
HETATM 360 H HOH 120 -3.297 4.064 8.623
HETATM 361 O HOH 121 -0.440 1.062 -6.260
HETATM 362 H HOH 121 -0.302 1.541 -5.435
HETATM 363 H HOH 121 -0.517 0.167 -5.925
HETATM 364 O HOH 122 0.361 1.283 3.537
HETATM 365 H HOH 122 0.180 1.716 4.400
HETATM 366 H HOH 122 0.699 1.932 2.909
HETATM 367 O HOH 123 -5.419 1.666 7.838
HETATM 368 H HOH 123 -5.210 2.115 6.994
HETATM 369 H HOH 123 -4.553 1.594 8.298
HETATM 370 O HOH 124 -0.791 1.651 6.067
HETATM 371 H HOH 124 -0.841 2.117 6.918
HETATM 372 H HOH 124 -1.667 1.649 5.649
HETATM 373 O HOH 125 1.399 5.078 5.029
HETATM 374 H HOH 125 2.022 4.871 4.338
HETATM 375 H HOH 125 1.761 4.539 5.765
HETATM 376 O HOH 126 1.263 -7.201 2.638
HETATM 377 H HOH 126 2.061 -7.198 2.116
HETATM 378 H HOH 126 1.540 -7.395 3.539
HETATM 379 O HOH 127 0.523 -8.434 -3.911
HETATM 380 H HOH 127 -0.147 -7.770 -4.189
HETATM 381 H HOH 127 0.043 -9.220 -4.090
HETATM 382 O HOH 128 -8.376 -0.895 5.991
HETATM 383 H HOH 128 -8.400 -1.494 5.224
HETATM 384 H HOH 128 -8.031 -0.017 5.660
HETATM 385 O HOH 129 -2.140 6.917 7.373
HETATM 386 H HOH 129 -2.914 7.473 7.181
HETATM 387 H HOH 129 -2.576 6.064 7.399
HETATM 388 O HOH 130 7.466 -0.043 -7.750
HETATM 389 H HOH 130 7.419 0.035 -6.771
HETATM 390 H HOH 130 7.378 -0.957 -7.923
HETATM 391 O HOH 131 -2.828 -6.824 -8.099
HETATM 392 H HOH 131 -3.491 -6.348 -7.563
HETATM 393 H HOH 131 -1.986 -6.397 -8.056
HETATM 394 O HOH 132 -8.684 -2.514 3.706
HETATM 395 H HOH 132 -9.440 -2.495 3.088
HETATM 396 H HOH 132 -7.924 -2.045 3.331
HETATM 397 O HOH 133 -8.411 -3.244 -1.410
HETATM 398 H HOH 133 -8.721 -3.958 -0.841
HETATM 399 H HOH 133 -7.721 -2.799 -0.902
HETATM 400 O HOH 134 5.677 -7.751 4.253
HETATM 401 H HOH 134 5.820 -7.351 3.427
HETATM 402 H HOH 134 6.527 -7.775 4.763
HETATM 403 O HOH 135 -6.192 6.443 8.715
HETATM 404 H HOH 135 -6.061 6.848 7.861
HETATM 405 H HOH 135 -5.564 6.809 9.378
HETATM 406 O HOH 136 -8.467 3.580 -7.066
HETATM 407 H HOH 136 -9.300 4.059 -6.929
HETATM 408 H HOH 136 -8.448 3.265 -8.002
HETATM 409 O HOH 137 -6.818 -3.261 -4.189
HETATM 410 H HOH 137 -7.321 -3.112 -3.384
HETATM 411 H HOH 137 -6.599 -4.244 -4.200
HETATM 412 O HOH 138 0.474 7.052 6.663
HETATM 413 H HOH 138 -0.490 7.020 6.874
HETATM 414 H HOH 138 0.573 6.610 5.786
HETATM 415 O HOH 139 -0.914 -2.146 0.803
HETATM 416 H HOH 139 -1.233 -2.956 1.184
HETATM 417 H HOH 139 -1.176 -1.430 1.425
HETATM 418 O HOH 140 3.173 -6.562 -7.860
HETATM 419 H HOH 140 3.263 -6.810 -8.821
HETATM 420 H HOH 140 4.024 -6.895 -7.518
HETATM 421 O HOH 141 1.757 -2.293 -7.793
HETATM 422 H HOH 141 2.013 -1.363 -7.747
HETATM 423 H HOH 141 2.555 -2.789 -7.497
HETATM 424 O HOH 142 0.214 -4.180 8.300
HETATM 425 H HOH 142 0.516 -3.298 8.615
HETATM 426 H HOH 142 -0.437 -3.914 7.588
HETATM 427 O HOH 143 3.566 7.048 -6.108
HETATM 428 H HOH 143 2.773 7.644 -6.038
HETATM 429 H HOH 143 3.184 6.152 -5.829
HETATM 430 O HOH 144 5.313 2.508 -5.632
HETATM 431 H HOH 144 4.496 2.107 -5.432
HETATM 432 H HOH 144 5.984 1.867 -5.450
HETATM 433 O HOH 145 -1.771 -0.773 -8.668
HETATM 434 H HOH 145 -1.534 -1.328 -7.916
HETATM 435 H HOH 145 -0.949 -0.767 -9.142
HETATM 436 O HOH 146 5.665 4.375 -0.254
HETATM 437 H HOH 146 6.557 4.378 0.143
HETATM 438 H HOH 146 5.478 5.361 -0.314
HETATM 439 O HOH 147 2.139 0.318 0.248
HETATM 440 H HOH 147 1.551 0.210 -0.471
HETATM 441 H HOH 147 1.708 0.987 0.828
HETATM 442 O HOH 148 0.196 -0.624 7.181
HETATM 443 H HOH 148 0.991 -1.123 6.897
HETATM 444 H HOH 148 0.044 0.136 6.599
HETATM 445 O HOH 149 -6.303 -1.529 2.456
HETATM 446 H HOH 149 -5.498 -2.033 2.802
HETATM 447 H HOH 149 -6.045 -0.639 2.599
HETATM 448 O HOH 150 7.999 4.039 1.450
HETATM 449 H HOH 150 8.822 4.529 1.313
HETATM 450 H HOH 150 8.337 3.153 1.616
HETATM 451 O HOH 151 -2.232 6.604 3.300
HETATM 452 H HOH 151 -3.017 6.534 3.877
HETATM 453 H HOH 151 -1.757 5.783 3.530
HETATM 454 O HOH 152 -4.078 -0.700 7.072
HETATM 455 H HOH 152 -3.283 -0.706 7.674
HETATM 456 H HOH 152 -4.684 -0.018 7.367
HETATM 457 O HOH 153 0.146 -8.088 -1.036
HETATM 458 H HOH 153 0.356 -8.787 -1.698
HETATM 459 H HOH 153 0.076 -8.505 -0.174
HETATM 460 O HOH 154 -8.264 2.025 8.266
HETATM 461 H HOH 154 -8.835 1.224 8.472
HETATM 462 H HOH 154 -7.395 1.580 8.014
HETATM 463 O HOH 155 1.579 2.577 1.645
HETATM 464 H HOH 155 2.489 2.759 1.916
HETATM 465 H HOH 155 1.340 3.278 0.966
HETATM 466 O HOH 156 -1.481 0.014 2.180
HETATM 467 H HOH 156 -0.802 0.636 2.469
HETATM 468 H HOH 156 -2.089 0.372 1.546
HETATM 469 O HOH 157 0.814 5.216 -6.571
HETATM 470 H HOH 157 -0.073 5.197 -7.028
HETATM 471 H HOH 157 0.872 4.374 -6.172
HETATM 472 O HOH 158 -0.699 -1.719 -6.381
HETATM 473 H HOH 158 -1.054 -2.483 -5.893
HETATM 474 H HOH 158 0.152 -2.061 -6.723
HETATM 475 O HOH 159 -8.316 4.015 5.022
HETATM 476 H HOH 159 -7.554 4.438 4.588
HETATM 477 H HOH 159 -8.488 4.531 5.822
HETATM 478 O HOH 160 8.536 -6.509 -1.949
HETATM 479 H HOH 160 8.291 -6.106 -1.080
HETATM 480 H HOH 160 9.421 -6.886 -1.889
HETATM 481 O HOH 161 -5.812 4.417 3.931
HETATM 482 H HOH 161 -5.828 4.059 2.998
HETATM 483 H HOH 161 -5.112 4.046 4.448
HETATM 484 O HOH 162 -7.161 1.349 4.690
HETATM 485 H HOH 162 -6.284 1.207 4.289
HETATM 486 H HOH 162 -7.166 2.313 4.702
HETATM 487 O HOH 163 -1.201 1.608 -2.924
HETATM 488 H HOH 163 -1.578 2.148 -2.139
HETATM 489 H HOH 163 -0.784 0.878 -2.502
HETATM 490 O HOH 164 4.961 7.858 7.341
HETATM 491 H HOH 164 4.300 7.643 7.974
HETATM 492 H HOH 164 5.830 8.018 7.680
HETATM 493 O HOH 165 7.415 0.618 -4.915
HETATM 494 H HOH 165 7.029 0.420 -3.998
HETATM 495 H HOH 165 8.296 0.961 -4.635
HETATM 496 O HOH 166 0.165 -4.145 3.642
HETATM 497 H HOH 166 0.817 -4.848 3.612
HETATM 498 H HOH 166 0.810 -3.460 3.476
HETATM 499 O HOH 167 3.426 -5.940 4.548
HETATM 500 H HOH 167 3.133 -5.751 5.453
HETATM 501 H HOH 167 4.224 -6.489 4.690
HETATM 502 O HOH 168 4.595 -5.521 -3.757
HETATM 503 H HOH 168 4.886 -6.285 -3.281
HETATM 504 H HOH 168 5.323 -4.939 -3.682
HETATM 505 O HOH 169 -4.541 -0.426 -6.088
HETATM 506 H HOH 169 -5.471 -0.540 -6.236
HETATM 507 H HOH 169 -4.325 0.222 -6.741
HETATM 508 O HOH 170 -3.877 -2.815 -3.574
HETATM 509 H HOH 170 -3.372 -2.784 -4.425
HETATM 510 H HOH 170 -4.770 -2.719 -3.915
HETATM 511 O HOH 171 -1.508 6.219 -7.474
HETATM 512 H HOH 171 -1.798 6.932 -6.845
HETATM 513 H HOH 171 -1.536 6.644 -8.329
HETATM 514 O HOH 172 -4.735 -6.610 -0.467
HETATM 515 H HOH 172 -4.077 -5.953 -0.140
HETATM 516 H HOH 172 -4.278 -7.476 -0.338
HETATM 517 O HOH 173 8.756 1.353 2.454
HETATM 518 H HOH 173 9.091 1.057 3.347
HETATM 519 H HOH 173 7.867 0.985 2.383
HETATM 520 O HOH 174 6.868 -3.569 -3.296
HETATM 521 H HOH 174 7.735 -3.673 -2.899
HETATM 522 H HOH 174 6.588 -2.737 -2.894
CONECT 1 2 3
CONECT 2 1
CONECT 3 1
CONECT 4 5 6
CONECT 5 4
CONECT 6 4
CONECT 7 8 9
CONECT 8 7
CONECT 9 7
CONECT 10 11 12
CONECT 11 10
CONECT 12 10
CONECT 13 14 15
CONECT 14 13
CONECT 15 13
CONECT 16 17 18
CONECT 17 16
CONECT 18 16
CONECT 19 20 21
CONECT 20 19
CONECT 21 19
CONECT 22 23 24
CONECT 23 22
CONECT 24 22
CONECT 25 26 27
CONECT 26 25
CONECT 27 25
CONECT 28 29 30
CONECT 29 28
CONECT 30 28
CONECT 31 32 33
CONECT 32 31
CONECT 33 31
CONECT 34 35 36
CONECT 35 34
CONECT 36 34
CONECT 37 38 39
CONECT 38 37
CONECT 39 37
CONECT 40 41 42
CONECT 41 40
CONECT 42 40
CONECT 43 44 45
CONECT 44 43
CONECT 45 43
CONECT 46 47 48
CONECT 47 46
CONECT 48 46
CONECT 49 50 51
CONECT 50 49
CONECT 51 49
CONECT 52 53 54
CONECT 53 52
CONECT 54 52
CONECT 55 56 57
CONECT 56 55
CONECT 57 55
CONECT 58 59 60
CONECT 59 58
CONECT 60 58
CONECT 61 62 63
CONECT 62 61
CONECT 63 61
CONECT 64 65 66
CONECT 65 64
CONECT 66 64
CONECT 67 68 69
CONECT 68 67
CONECT 69 67
CONECT 70 71 72
CONECT 71 70
CONECT 72 70
CONECT 73 74 75
CONECT 74 73
CONECT 75 73
CONECT 76 77 78
CONECT 77 76
CONECT 78 76
CONECT 79 80 81
CONECT 80 79
CONECT 81 79
CONECT 82 83 84
CONECT 83 82
CONECT 84 82
CONECT 85 86 87
CONECT 86 85
CONECT 87 85
CONECT 88 89 90
CONECT 89 88
CONECT 90 88
CONECT 91 92 93
CONECT 92 91
CONECT 93 91
CONECT 94 95 96
CONECT 95 94
CONECT 96 94
CONECT 97 98 99
CONECT 98 97
CONECT 99 97
CONECT 100 101 102
CONECT 101 100
CONECT 102 100
CONECT 103 104 105
CONECT 104 103
CONECT 105 103
CONECT 106 107 108
CONECT 107 106
CONECT 108 106
CONECT 109 110 111
CONECT 110 109
CONECT 111 109
CONECT 112 113 114
CONECT 113 112
CONECT 114 112
CONECT 115 116 117
CONECT 116 115
CONECT 117 115
CONECT 118 119 120
CONECT 119 118
CONECT 120 118
CONECT 121 122 123
CONECT 122 121
CONECT 123 121
CONECT 124 125 126
CONECT 125 124
CONECT 126 124
CONECT 127 128 129
CONECT 128 127
CONECT 129 127
CONECT 130 131 132
CONECT 131 130
CONECT 132 130
CONECT 133 134 135
CONECT 134 133
CONECT 135 133
CONECT 136 137 138
CONECT 137 136
CONECT 138 136
CONECT 139 140 141
CONECT 140 139
CONECT 141 139
CONECT 142 143 144
CONECT 143 142
CONECT 144 142
CONECT 145 146 147
CONECT 146 145
CONECT 147 145
CONECT 148 149 150
CONECT 149 148
CONECT 150 148
CONECT 151 152 153
CONECT 152 151
CONECT 153 151
CONECT 154 155 156
CONECT 155 154
CONECT 156 154
CONECT 157 158 159
CONECT 158 157
CONECT 159 157
CONECT 160 161 162
CONECT 161 160
CONECT 162 160
CONECT 163 164 165
CONECT 164 163
CONECT 165 163
CONECT 166 167 168
CONECT 167 166
CONECT 168 166
CONECT 169 170 171
CONECT 170 169
CONECT 171 169
CONECT 172 173 174
CONECT 173 172
CONECT 174 172
CONECT 175 176 177
CONECT 176 175
CONECT 177 175
CONECT 178 179 180
CONECT 179 178
CONECT 180 178
CONECT 181 182 183
CONECT 182 181
CONECT 183 181
CONECT 184 185 186
CONECT 185 184
CONECT 186 184
CONECT 187 188 189
CONECT 188 187
CONECT 189 187
CONECT 190 191 192
CONECT 191 190
CONECT 192 190
CONECT 193 194 195
CONECT 194 193
CONECT 195 193
CONECT 196 197 198
CONECT 197 196
CONECT 198 196
CONECT 199 200 201
CONECT 200 199
CONECT 201 199
CONECT 202 203 204
CONECT 203 202
CONECT 204 202
CONECT 205 206 207
CONECT 206 205
CONECT 207 205
CONECT 208 209 210
CONECT 209 208
CONECT 210 208
CONECT 211 212 213
CONECT 212 211
CONECT 213 211
CONECT 214 215 216
CONECT 215 214
CONECT 216 214
CONECT 217 218 219
CONECT 218 217
CONECT 219 217
CONECT 220 221 222
CONECT 221 220
CONECT 222 220
CONECT 223 224 225
CONECT 224 223
CONECT 225 223
CONECT 226 227 228
CONECT 227 226
CONECT 228 226
CONECT 229 230 231
CONECT 230 229
CONECT 231 229
CONECT 232 233 234
CONECT 233 232
CONECT 234 232
CONECT 235 236 237
CONECT 236 235
CONECT 237 235
CONECT 238 239 240
CONECT 239 238
CONECT 240 238
CONECT 241 242 243
CONECT 242 241
CONECT 243 241
CONECT 244 245 246
CONECT 245 244
CONECT 246 244
CONECT 247 248 249
CONECT 248 247
CONECT 249 247
CONECT 250 251 252
CONECT 251 250
CONECT 252 250
CONECT 253 254 255
CONECT 254 253
CONECT 255 253
CONECT 256 257 258
CONECT 257 256
CONECT 258 256
CONECT 259 260 261
CONECT 260 259
CONECT 261 259
CONECT 262 263 264
CONECT 263 262
CONECT 264 262
CONECT 265 266 267
CONECT 266 265
CONECT 267 265
CONECT 268 269 270
CONECT 269 268
CONECT 270 268
CONECT 271 272 273
CONECT 272 271
CONECT 273 271
CONECT 274 275 276
CONECT 275 274
CONECT 276 274
CONECT 277 278 279
CONECT 278 277
CONECT 279 277
CONECT 280 281 282
CONECT 281 280
CONECT 282 280
CONECT 283 284 285
CONECT 284 283
CONECT 285 283
CONECT 286 287 288
CONECT 287 286
CONECT 288 286
CONECT 289 290 291
CONECT 290 289
CONECT 291 289
CONECT 292 293 294
CONECT 293 292
CONECT 294 292
CONECT 295 296 297
CONECT 296 295
CONECT 297 295
CONECT 298 299 300
CONECT 299 298
CONECT 300 298
CONECT 301 302 303
CONECT 302 301
CONECT 303 301
CONECT 304 305 306
CONECT 305 304
CONECT 306 304
CONECT 307 308 309
CONECT 308 307
CONECT 309 307
CONECT 310 311 312
CONECT 311 310
CONECT 312 310
CONECT 313 314 315
CONECT 314 313
CONECT 315 313
CONECT 316 317 318
CONECT 317 316
CONECT 318 316
CONECT 319 320 321
CONECT 320 319
CONECT 321 319
CONECT 322 323 324
CONECT 323 322
CONECT 324 322
CONECT 325 326 327
CONECT 326 325
CONECT 327 325
CONECT 328 329 330
CONECT 329 328
CONECT 330 328
CONECT 331 332 333
CONECT 332 331
CONECT 333 331
CONECT 334 335 336
CONECT 335 334
CONECT 336 334
CONECT 337 338 339
CONECT 338 337
CONECT 339 337
CONECT 340 341 342
CONECT 341 340
CONECT 342 340
CONECT 343 344 345
CONECT 344 343
CONECT 345 343
CONECT 346 347 348
CONECT 347 346
CONECT 348 346
CONECT 349 350 351
CONECT 350 349
CONECT 351 349
CONECT 352 353 354
CONECT 353 352
CONECT 354 352
CONECT 355 356 357
CONECT 356 355
CONECT 357 355
CONECT 358 359 360
CONECT 359 358
CONECT 360 358
CONECT 361 362 363
CONECT 362 361
CONECT 363 361
CONECT 364 365 366
CONECT 365 364
CONECT 366 364
CONECT 367 368 369
CONECT 368 367
CONECT 369 367
CONECT 370 371 372
CONECT 371 370
CONECT 372 370
CONECT 373 374 375
CONECT 374 373
CONECT 375 373
CONECT 376 377 378
CONECT 377 376
CONECT 378 376
CONECT 379 380 381
CONECT 380 379
CONECT 381 379
CONECT 382 383 384
CONECT 383 382
CONECT 384 382
CONECT 385 386 387
CONECT 386 385
CONECT 387 385
CONECT 388 389 390
CONECT 389 388
CONECT 390 388
CONECT 391 392 393
CONECT 392 391
CONECT 393 391
CONECT 394 395 396
CONECT 395 394
CONECT 396 394
CONECT 397 398 399
CONECT 398 397
CONECT 399 397
CONECT 400 401 402
CONECT 401 400
CONECT 402 400
CONECT 403 404 405
CONECT 404 403
CONECT 405 403
CONECT 406 407 408
CONECT 407 406
CONECT 408 406
CONECT 409 410 411
CONECT 410 409
CONECT 411 409
CONECT 412 413 414
CONECT 413 412
CONECT 414 412
CONECT 415 416 417
CONECT 416 415
CONECT 417 415
CONECT 418 419 420
CONECT 419 418
CONECT 420 418
CONECT 421 422 423
CONECT 422 421
CONECT 423 421
CONECT 424 425 426
CONECT 425 424
CONECT 426 424
CONECT 427 428 429
CONECT 428 427
CONECT 429 427
CONECT 430 431 432
CONECT 431 430
CONECT 432 430
CONECT 433 434 435
CONECT 434 433
CONECT 435 433
CONECT 436 437 438
CONECT 437 436
CONECT 438 436
CONECT 439 440 441
CONECT 440 439
CONECT 441 439
CONECT 442 443 444
CONECT 443 442
CONECT 444 442
CONECT 445 446 447
CONECT 446 445
CONECT 447 445
CONECT 448 449 450
CONECT 449 448
CONECT 450 448
CONECT 451 452 453
CONECT 452 451
CONECT 453 451
CONECT 454 455 456
CONECT 455 454
CONECT 456 454
CONECT 457 458 459
CONECT 458 457
CONECT 459 457
CONECT 460 461 462
CONECT 461 460
CONECT 462 460
CONECT 463 464 465
CONECT 464 463
CONECT 465 463
CONECT 466 467 468
CONECT 467 466
CONECT 468 466
CONECT 469 470 471
CONECT 470 469
CONECT 471 469
CONECT 472 473 474
CONECT 473 472
CONECT 474 472
CONECT 475 476 477
CONECT 476 475
CONECT 477 475
CONECT 478 479 480
CONECT 479 478
CONECT 480 478
CONECT 481 482 483
CONECT 482 481
CONECT 483 481
CONECT 484 485 486
CONECT 485 484
CONECT 486 484
CONECT 487 488 489
CONECT 488 487
CONECT 489 487
CONECT 490 491 492
CONECT 491 490
CONECT 492 490
CONECT 493 494 495
CONECT 494 493
CONECT 495 493
CONECT 496 497 498
CONECT 497 496
CONECT 498 496
CONECT 499 500 501
CONECT 500 499
CONECT 501 499
CONECT 502 503 504
CONECT 503 502
CONECT 504 502
CONECT 505 506 507
CONECT 506 505
CONECT 507 505
CONECT 508 509 510
CONECT 509 508
CONECT 510 508
CONECT 511 512 513
CONECT 512 511
CONECT 513 511
CONECT 514 515 516
CONECT 515 514
CONECT 516 514
CONECT 517 518 519
CONECT 518 517
CONECT 519 517
CONECT 520 521 522
CONECT 521 520
CONECT 522 520
END

thank you,

Susana

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