USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 170 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 CYS SG : rot 50:sc= -0.89 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= 1.14 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.116 K(o=-1.6,f=-5.3) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.98! K(o=-1.6!,f=-3.7) USER MOD Set 2.1: A 14 THR OG1 : rot -51:sc= 0.864 USER MOD Set 2.2: A 21 ASN :FLIP amide:sc= 0.765 F(o=-0.5,f=1.6) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 149 N THR A 14 -4.355 -6.209 1.462 1.00 0.00 N ATOM 150 CA THR A 14 -3.365 -6.382 2.517 1.00 0.00 C ATOM 151 C THR A 14 -2.010 -5.827 2.095 1.00 0.00 C ATOM 152 O THR A 14 -1.497 -6.159 1.026 1.00 0.00 O ATOM 153 CB THR A 14 -3.203 -7.866 2.899 1.00 0.00 C ATOM 154 OG1 THR A 14 -4.457 -8.398 3.340 1.00 0.00 O ATOM 155 CG2 THR A 14 -2.162 -8.032 3.995 1.00 0.00 C ATOM 0 HA THR A 14 -3.727 -5.829 3.384 1.00 0.00 H new ATOM 0 HB THR A 14 -2.868 -8.411 2.017 1.00 0.00 H new ATOM 0 HG1 THR A 14 -4.835 -7.814 4.031 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.065 -9.088 4.248 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.202 -7.653 3.645 1.00 0.00 H new ATOM 0 HG23 THR A 14 -2.472 -7.474 4.879 1.00 0.00 H new ATOM 163 N CYS A 15 -1.433 -4.981 2.942 1.00 0.00 N ATOM 164 CA CYS A 15 -0.135 -4.379 2.657 1.00 0.00 C ATOM 165 C CYS A 15 0.964 -5.437 2.645 1.00 0.00 C ATOM 166 O CYS A 15 1.286 -6.025 3.678 1.00 0.00 O ATOM 167 CB CYS A 15 0.189 -3.302 3.695 1.00 0.00 C ATOM 168 SG CYS A 15 1.561 -2.202 3.220 1.00 0.00 S ATOM 0 H CYS A 15 -1.843 -4.697 3.831 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.183 -3.920 1.670 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.703 -2.699 3.868 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.436 -3.786 4.640 1.00 0.00 H new ATOM 0 HG CYS A 15 1.361 -1.754 2.016 1.00 0.00 H new ATOM 173 N ASP A 16 1.536 -5.674 1.470 1.00 0.00 N ATOM 174 CA ASP A 16 2.600 -6.660 1.322 1.00 0.00 C ATOM 175 C ASP A 16 3.891 -6.167 1.968 1.00 0.00 C ATOM 176 O ASP A 16 4.777 -6.959 2.290 1.00 0.00 O ATOM 177 CB ASP A 16 2.840 -6.965 -0.157 1.00 0.00 C ATOM 178 CG ASP A 16 2.528 -5.781 -1.051 1.00 0.00 C ATOM 179 OD1 ASP A 16 2.979 -4.661 -0.732 1.00 0.00 O ATOM 180 OD2 ASP A 16 1.833 -5.975 -2.070 1.00 0.00 O ATOM 0 H ASP A 16 1.281 -5.197 0.606 1.00 0.00 H new ATOM 0 HA ASP A 16 2.287 -7.574 1.827 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.879 -7.260 -0.300 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.224 -7.813 -0.455 1.00 0.00 H new ATOM 185 N GLU A 17 3.990 -4.854 2.154 1.00 0.00 N ATOM 186 CA GLU A 17 5.174 -4.257 2.760 1.00 0.00 C ATOM 187 C GLU A 17 5.308 -4.676 4.221 1.00 0.00 C ATOM 188 O GLU A 17 6.368 -5.131 4.654 1.00 0.00 O ATOM 189 CB GLU A 17 5.110 -2.731 2.660 1.00 0.00 C ATOM 190 CG GLU A 17 5.308 -2.205 1.248 1.00 0.00 C ATOM 191 CD GLU A 17 6.765 -1.944 0.922 1.00 0.00 C ATOM 192 OE1 GLU A 17 7.579 -2.882 1.046 1.00 0.00 O ATOM 193 OE2 GLU A 17 7.091 -0.799 0.541 1.00 0.00 O ATOM 0 H GLU A 17 3.265 -4.185 1.894 1.00 0.00 H new ATOM 0 HA GLU A 17 6.048 -4.614 2.216 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.144 -2.391 3.033 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.872 -2.300 3.309 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.904 -2.925 0.536 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.741 -1.282 1.125 1.00 0.00 H new ATOM 200 N CYS A 18 4.227 -4.520 4.977 1.00 0.00 N ATOM 201 CA CYS A 18 4.222 -4.881 6.390 1.00 0.00 C ATOM 202 C CYS A 18 3.264 -6.040 6.651 1.00 0.00 C ATOM 203 O CYS A 18 3.586 -6.970 7.389 1.00 0.00 O ATOM 204 CB CYS A 18 3.826 -3.675 7.244 1.00 0.00 C ATOM 205 SG CYS A 18 2.224 -2.936 6.791 1.00 0.00 S ATOM 0 H CYS A 18 3.342 -4.146 4.635 1.00 0.00 H new ATOM 0 HA CYS A 18 5.229 -5.196 6.663 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.790 -3.980 8.290 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.602 -2.914 7.160 1.00 0.00 H new ATOM 0 HG CYS A 18 2.187 -2.733 5.507 1.00 0.00 H new ATOM 210 N GLY A 19 2.085 -5.975 6.041 1.00 0.00 N ATOM 211 CA GLY A 19 1.098 -7.025 6.221 1.00 0.00 C ATOM 212 C GLY A 19 -0.212 -6.500 6.773 1.00 0.00 C ATOM 213 O GLY A 19 -1.077 -7.276 7.182 1.00 0.00 O ATOM 0 H GLY A 19 1.795 -5.215 5.426 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.915 -7.516 5.265 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.496 -7.782 6.897 1.00 0.00 H new ATOM 217 N LYS A 20 -0.360 -5.180 6.788 1.00 0.00 N ATOM 218 CA LYS A 20 -1.574 -4.551 7.295 1.00 0.00 C ATOM 219 C LYS A 20 -2.786 -4.961 6.464 1.00 0.00 C ATOM 220 O LYS A 20 -2.662 -5.704 5.492 1.00 0.00 O ATOM 221 CB LYS A 20 -1.426 -3.028 7.285 1.00 0.00 C ATOM 222 CG LYS A 20 -0.785 -2.471 8.544 1.00 0.00 C ATOM 223 CD LYS A 20 -1.826 -2.141 9.601 1.00 0.00 C ATOM 224 CE LYS A 20 -1.199 -1.456 10.805 1.00 0.00 C ATOM 225 NZ LYS A 20 -0.560 -2.434 11.729 1.00 0.00 N ATOM 0 H LYS A 20 0.346 -4.524 6.455 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.728 -4.888 8.320 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.827 -2.735 6.422 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.410 -2.577 7.158 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.076 -3.196 8.944 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.218 -1.573 8.298 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.591 -1.495 9.171 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.325 -3.056 9.920 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.454 -0.736 10.466 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.963 -0.895 11.342 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.144 -1.928 12.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.276 -3.106 12.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.187 -2.952 11.224 1.00 0.00 H new ATOM 239 N ASN A 21 -3.958 -4.469 6.853 1.00 0.00 N ATOM 240 CA ASN A 21 -5.193 -4.783 6.143 1.00 0.00 C ATOM 241 C ASN A 21 -5.995 -3.516 5.860 1.00 0.00 C ATOM 242 O ASN A 21 -5.997 -2.579 6.658 1.00 0.00 O ATOM 243 CB ASN A 21 -6.038 -5.764 6.958 1.00 0.00 C ATOM 244 CG ASN A 21 -6.889 -6.661 6.080 1.00 0.00 C ATOM 245 OD1 ASN A 21 -6.238 -7.453 5.237 1.00 0.00 O flip ATOM 246 ND2 ASN A 21 -8.118 -6.643 6.161 1.00 0.00 N flip ATOM 0 H ASN A 21 -4.078 -3.851 7.656 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.929 -5.244 5.191 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.382 -6.379 7.574 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.683 -5.207 7.637 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.576 -6.018 6.824 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.677 -7.253 5.565 1.00 0.00 H new ATOM 253 N PHE A 22 -6.675 -3.497 4.718 1.00 0.00 N ATOM 254 CA PHE A 22 -7.481 -2.345 4.329 1.00 0.00 C ATOM 255 C PHE A 22 -8.625 -2.768 3.412 1.00 0.00 C ATOM 256 O PHE A 22 -8.401 -3.198 2.280 1.00 0.00 O ATOM 257 CB PHE A 22 -6.610 -1.300 3.628 1.00 0.00 C ATOM 258 CG PHE A 22 -5.394 -0.907 4.417 1.00 0.00 C ATOM 259 CD1 PHE A 22 -4.205 -1.604 4.277 1.00 0.00 C ATOM 260 CD2 PHE A 22 -5.440 0.161 5.299 1.00 0.00 C ATOM 261 CE1 PHE A 22 -3.085 -1.244 5.002 1.00 0.00 C ATOM 262 CE2 PHE A 22 -4.323 0.526 6.027 1.00 0.00 C ATOM 263 CZ PHE A 22 -3.144 -0.177 5.877 1.00 0.00 C ATOM 0 H PHE A 22 -6.684 -4.265 4.047 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.905 -1.907 5.233 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.295 -1.691 2.661 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.210 -0.411 3.432 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.153 -2.438 3.593 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.359 0.715 5.419 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.164 -1.796 4.885 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.372 1.360 6.712 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.269 0.107 6.443 1.00 0.00 H new ATOM 273 N CYS A 23 -9.850 -2.643 3.909 1.00 0.00 N ATOM 274 CA CYS A 23 -11.030 -3.013 3.136 1.00 0.00 C ATOM 275 C CYS A 23 -11.022 -2.331 1.772 1.00 0.00 C ATOM 276 O CYS A 23 -11.326 -2.953 0.754 1.00 0.00 O ATOM 277 CB CYS A 23 -12.303 -2.640 3.899 1.00 0.00 C ATOM 278 SG CYS A 23 -13.792 -3.476 3.304 1.00 0.00 S ATOM 0 H CYS A 23 -10.052 -2.288 4.844 1.00 0.00 H new ATOM 0 HA CYS A 23 -11.010 -4.092 2.983 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -12.164 -2.876 4.954 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -12.452 -1.562 3.830 1.00 0.00 H new ATOM 0 HG CYS A 23 -14.814 -3.098 4.012 1.00 0.00 H new ATOM 284 N TYR A 24 -10.675 -1.049 1.759 1.00 0.00 N ATOM 285 CA TYR A 24 -10.631 -0.281 0.520 1.00 0.00 C ATOM 286 C TYR A 24 -9.191 0.007 0.108 1.00 0.00 C ATOM 287 O TYR A 24 -8.403 0.535 0.893 1.00 0.00 O ATOM 288 CB TYR A 24 -11.399 1.031 0.682 1.00 0.00 C ATOM 289 CG TYR A 24 -11.387 1.570 2.095 1.00 0.00 C ATOM 290 CD1 TYR A 24 -12.166 0.990 3.088 1.00 0.00 C ATOM 291 CD2 TYR A 24 -10.594 2.659 2.437 1.00 0.00 C ATOM 292 CE1 TYR A 24 -12.158 1.479 4.380 1.00 0.00 C ATOM 293 CE2 TYR A 24 -10.579 3.154 3.727 1.00 0.00 C ATOM 294 CZ TYR A 24 -11.363 2.561 4.694 1.00 0.00 C ATOM 295 OH TYR A 24 -11.351 3.051 5.980 1.00 0.00 O ATOM 0 H TYR A 24 -10.420 -0.519 2.593 1.00 0.00 H new ATOM 0 HA TYR A 24 -11.101 -0.876 -0.263 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -10.970 1.778 0.014 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -12.432 0.879 0.369 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -12.789 0.142 2.846 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -9.979 3.126 1.682 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -12.771 1.017 5.140 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -9.957 4.001 3.976 1.00 0.00 H new ATOM 0 HH TYR A 24 -10.738 3.814 6.034 1.00 0.00 H new ATOM 305 N ILE A 25 -8.855 -0.344 -1.129 1.00 0.00 N ATOM 306 CA ILE A 25 -7.511 -0.122 -1.647 1.00 0.00 C ATOM 307 C ILE A 25 -7.032 1.294 -1.345 1.00 0.00 C ATOM 308 O ILE A 25 -5.919 1.493 -0.858 1.00 0.00 O ATOM 309 CB ILE A 25 -7.447 -0.361 -3.167 1.00 0.00 C ATOM 310 CG1 ILE A 25 -5.992 -0.491 -3.624 1.00 0.00 C ATOM 311 CG2 ILE A 25 -8.142 0.770 -3.910 1.00 0.00 C ATOM 312 CD1 ILE A 25 -5.308 -1.739 -3.112 1.00 0.00 C ATOM 0 H ILE A 25 -9.495 -0.783 -1.791 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.858 -0.838 -1.147 1.00 0.00 H new ATOM 0 HB ILE A 25 -7.965 -1.293 -3.396 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -5.960 -0.490 -4.714 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -5.434 0.383 -3.288 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -8.089 0.587 -4.983 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -9.186 0.820 -3.602 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -7.650 1.714 -3.678 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -4.280 -1.766 -3.475 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -5.308 -1.733 -2.022 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.842 -2.619 -3.470 1.00 0.00 H new ATOM 324 N SER A 26 -7.882 2.274 -1.636 1.00 0.00 N ATOM 325 CA SER A 26 -7.545 3.673 -1.397 1.00 0.00 C ATOM 326 C SER A 26 -6.826 3.839 -0.062 1.00 0.00 C ATOM 327 O SER A 26 -5.834 4.560 0.036 1.00 0.00 O ATOM 328 CB SER A 26 -8.809 4.534 -1.420 1.00 0.00 C ATOM 329 OG SER A 26 -9.199 4.833 -2.749 1.00 0.00 O ATOM 0 H SER A 26 -8.808 2.125 -2.037 1.00 0.00 H new ATOM 0 HA SER A 26 -6.876 4.001 -2.192 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.618 4.012 -0.909 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.632 5.460 -0.873 1.00 0.00 H new ATOM 0 HG SER A 26 -10.010 5.383 -2.736 1.00 0.00 H new ATOM 335 N ALA A 27 -7.335 3.165 0.965 1.00 0.00 N ATOM 336 CA ALA A 27 -6.742 3.236 2.294 1.00 0.00 C ATOM 337 C ALA A 27 -5.304 2.727 2.281 1.00 0.00 C ATOM 338 O ALA A 27 -4.386 3.418 2.725 1.00 0.00 O ATOM 339 CB ALA A 27 -7.576 2.441 3.287 1.00 0.00 C ATOM 0 H ALA A 27 -8.157 2.564 0.901 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.727 4.281 2.603 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.121 2.503 4.276 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.585 2.851 3.325 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.620 1.398 2.972 1.00 0.00 H new ATOM 345 N LEU A 28 -5.115 1.515 1.771 1.00 0.00 N ATOM 346 CA LEU A 28 -3.788 0.913 1.701 1.00 0.00 C ATOM 347 C LEU A 28 -2.782 1.882 1.090 1.00 0.00 C ATOM 348 O LEU A 28 -1.685 2.069 1.617 1.00 0.00 O ATOM 349 CB LEU A 28 -3.835 -0.377 0.880 1.00 0.00 C ATOM 350 CG LEU A 28 -2.511 -0.827 0.261 1.00 0.00 C ATOM 351 CD1 LEU A 28 -1.531 -1.249 1.345 1.00 0.00 C ATOM 352 CD2 LEU A 28 -2.742 -1.963 -0.724 1.00 0.00 C ATOM 0 H LEU A 28 -5.864 0.930 1.400 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.468 0.679 2.716 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.205 -1.178 1.520 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.562 -0.248 0.079 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.080 0.015 -0.281 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.595 -1.566 0.886 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.342 -0.408 2.012 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.954 -2.076 1.916 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.789 -2.270 -1.155 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.195 -2.808 -0.205 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.407 -1.626 -1.519 1.00 0.00 H new ATOM 364 N ARG A 29 -3.164 2.499 -0.024 1.00 0.00 N ATOM 365 CA ARG A 29 -2.295 3.450 -0.707 1.00 0.00 C ATOM 366 C ARG A 29 -1.870 4.572 0.236 1.00 0.00 C ATOM 367 O ARG A 29 -0.704 4.967 0.261 1.00 0.00 O ATOM 368 CB ARG A 29 -3.006 4.038 -1.927 1.00 0.00 C ATOM 369 CG ARG A 29 -3.588 2.986 -2.857 1.00 0.00 C ATOM 370 CD ARG A 29 -2.495 2.185 -3.546 1.00 0.00 C ATOM 371 NE ARG A 29 -1.549 3.044 -4.253 1.00 0.00 N ATOM 372 CZ ARG A 29 -1.818 3.635 -5.412 1.00 0.00 C ATOM 373 NH1 ARG A 29 -2.998 3.461 -5.991 1.00 0.00 N ATOM 374 NH2 ARG A 29 -0.905 4.403 -5.994 1.00 0.00 N ATOM 0 H ARG A 29 -4.069 2.357 -0.472 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.403 2.917 -1.036 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -3.807 4.695 -1.589 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -2.302 4.655 -2.485 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.231 2.313 -2.290 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.215 3.469 -3.607 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.961 1.590 -2.806 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.947 1.487 -4.251 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.632 3.199 -3.834 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.702 2.872 -5.547 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.202 3.916 -6.881 1.00 0.00 H new ATOM 0 HH21 ARG A 29 0.004 4.540 -5.551 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -1.112 4.856 -6.884 1.00 0.00 H new ATOM 388 N ILE A 30 -2.823 5.080 1.010 1.00 0.00 N ATOM 389 CA ILE A 30 -2.546 6.155 1.955 1.00 0.00 C ATOM 390 C ILE A 30 -1.570 5.701 3.034 1.00 0.00 C ATOM 391 O ILE A 30 -0.696 6.460 3.455 1.00 0.00 O ATOM 392 CB ILE A 30 -3.837 6.661 2.626 1.00 0.00 C ATOM 393 CG1 ILE A 30 -4.777 7.268 1.581 1.00 0.00 C ATOM 394 CG2 ILE A 30 -3.508 7.680 3.706 1.00 0.00 C ATOM 395 CD1 ILE A 30 -6.140 7.625 2.131 1.00 0.00 C ATOM 0 H ILE A 30 -3.793 4.765 1.001 1.00 0.00 H new ATOM 0 HA ILE A 30 -2.099 6.969 1.384 1.00 0.00 H new ATOM 0 HB ILE A 30 -4.342 5.815 3.093 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.316 8.164 1.165 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -4.899 6.562 0.760 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -4.430 8.028 4.171 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -2.873 7.217 4.462 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -2.984 8.526 3.261 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -6.753 8.050 1.336 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -6.621 6.728 2.521 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -6.029 8.355 2.933 1.00 0.00 H new ATOM 407 N HIS A 31 -1.723 4.458 3.478 1.00 0.00 N ATOM 408 CA HIS A 31 -0.853 3.900 4.508 1.00 0.00 C ATOM 409 C HIS A 31 0.552 3.664 3.962 1.00 0.00 C ATOM 410 O HIS A 31 1.542 4.031 4.594 1.00 0.00 O ATOM 411 CB HIS A 31 -1.433 2.590 5.041 1.00 0.00 C ATOM 412 CG HIS A 31 -0.397 1.652 5.579 1.00 0.00 C ATOM 413 ND1 HIS A 31 0.146 1.774 6.841 1.00 0.00 N ATOM 414 CD2 HIS A 31 0.195 0.571 5.020 1.00 0.00 C ATOM 415 CE1 HIS A 31 1.028 0.809 7.034 1.00 0.00 C ATOM 416 NE2 HIS A 31 1.076 0.065 5.944 1.00 0.00 N ATOM 0 H HIS A 31 -2.441 3.817 3.141 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.790 4.619 5.325 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.152 2.814 5.829 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.981 2.093 4.241 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.009 0.179 4.031 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.610 0.655 7.930 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.671 -0.753 5.810 1.00 0.00 H new ATOM 424 N GLN A 32 0.629 3.049 2.786 1.00 0.00 N ATOM 425 CA GLN A 32 1.913 2.763 2.157 1.00 0.00 C ATOM 426 C GLN A 32 2.856 3.956 2.276 1.00 0.00 C ATOM 427 O GLN A 32 4.074 3.793 2.340 1.00 0.00 O ATOM 428 CB GLN A 32 1.714 2.400 0.685 1.00 0.00 C ATOM 429 CG GLN A 32 1.191 0.989 0.471 1.00 0.00 C ATOM 430 CD GLN A 32 1.554 0.432 -0.892 1.00 0.00 C ATOM 431 OE1 GLN A 32 2.314 -0.530 -0.999 1.00 0.00 O ATOM 432 NE2 GLN A 32 1.010 1.036 -1.942 1.00 0.00 N ATOM 0 H GLN A 32 -0.182 2.740 2.250 1.00 0.00 H new ATOM 0 HA GLN A 32 2.362 1.916 2.675 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.018 3.108 0.236 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.663 2.510 0.161 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.593 0.335 1.245 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.107 0.987 0.583 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.385 1.831 -1.806 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.217 0.705 -2.884 1.00 0.00 H new ATOM 441 N ARG A 33 2.283 5.156 2.305 1.00 0.00 N ATOM 442 CA ARG A 33 3.073 6.376 2.415 1.00 0.00 C ATOM 443 C ARG A 33 4.144 6.236 3.493 1.00 0.00 C ATOM 444 O ARG A 33 5.273 6.695 3.324 1.00 0.00 O ATOM 445 CB ARG A 33 2.167 7.568 2.732 1.00 0.00 C ATOM 446 CG ARG A 33 1.129 7.847 1.658 1.00 0.00 C ATOM 447 CD ARG A 33 0.359 9.126 1.946 1.00 0.00 C ATOM 448 NE ARG A 33 -0.026 9.229 3.351 1.00 0.00 N ATOM 449 CZ ARG A 33 -0.327 10.376 3.949 1.00 0.00 C ATOM 450 NH1 ARG A 33 -0.287 11.513 3.268 1.00 0.00 N ATOM 451 NH2 ARG A 33 -0.669 10.388 5.231 1.00 0.00 N ATOM 0 H ARG A 33 1.276 5.308 2.254 1.00 0.00 H new ATOM 0 HA ARG A 33 3.566 6.547 1.458 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.658 7.385 3.678 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.784 8.456 2.868 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.620 7.927 0.688 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.435 7.009 1.595 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.971 9.986 1.674 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.534 9.160 1.322 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.066 8.373 3.904 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.025 11.508 2.282 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.519 12.392 3.730 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.701 9.516 5.758 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.900 11.270 5.689 1.00 0.00 H new ATOM 465 N VAL A 34 3.780 5.599 4.602 1.00 0.00 N ATOM 466 CA VAL A 34 4.709 5.398 5.707 1.00 0.00 C ATOM 467 C VAL A 34 5.937 4.615 5.257 1.00 0.00 C ATOM 468 O VAL A 34 7.047 4.849 5.737 1.00 0.00 O ATOM 469 CB VAL A 34 4.038 4.652 6.876 1.00 0.00 C ATOM 470 CG1 VAL A 34 2.708 5.301 7.230 1.00 0.00 C ATOM 471 CG2 VAL A 34 3.849 3.183 6.531 1.00 0.00 C ATOM 0 H VAL A 34 2.849 5.214 4.758 1.00 0.00 H new ATOM 0 HA VAL A 34 5.017 6.387 6.046 1.00 0.00 H new ATOM 0 HB VAL A 34 4.689 4.716 7.748 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.248 4.761 8.058 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.875 6.338 7.522 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.046 5.270 6.364 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.374 2.671 7.368 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.218 3.095 5.646 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.819 2.728 6.331 1.00 0.00 H new ATOM 481 N HIS A 35 5.732 3.683 4.331 1.00 0.00 N ATOM 482 CA HIS A 35 6.823 2.865 3.815 1.00 0.00 C ATOM 483 C HIS A 35 7.726 3.681 2.895 1.00 0.00 C ATOM 484 O HIS A 35 8.932 3.447 2.825 1.00 0.00 O ATOM 485 CB HIS A 35 6.269 1.654 3.063 1.00 0.00 C ATOM 486 CG HIS A 35 5.687 0.607 3.960 1.00 0.00 C ATOM 487 ND1 HIS A 35 6.458 -0.251 4.715 1.00 0.00 N ATOM 488 CD2 HIS A 35 4.399 0.282 4.223 1.00 0.00 C ATOM 489 CE1 HIS A 35 5.671 -1.059 5.402 1.00 0.00 C ATOM 490 NE2 HIS A 35 4.416 -0.756 5.122 1.00 0.00 N ATOM 0 H HIS A 35 4.820 3.476 3.923 1.00 0.00 H new ATOM 0 HA HIS A 35 7.416 2.518 4.661 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.502 1.990 2.365 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.067 1.209 2.469 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.522 0.752 3.804 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.998 -1.835 6.078 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.594 -1.218 5.510 1.00 0.00 H new