USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 186 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 Single : A 90 ASN : amide:sc= 1.01 K(o=1,f=-0.044) USER MOD Single : A 92 HIS : no HD1:sc= -0.547 X(o=-0.55,f=-0.098) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.0513 X(o=-0.051,f=-0.011) USER MOD Single : A 112 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.762 -0.495 -9.309 1.00 43.25 N ATOM 225 CA ALA A 81 3.556 0.199 -10.300 1.00 23.51 C ATOM 226 C ALA A 81 4.537 1.136 -9.616 1.00 33.20 C ATOM 227 O ALA A 81 5.709 1.187 -9.969 1.00 13.30 O ATOM 228 CB ALA A 81 2.657 0.975 -11.244 1.00 22.13 C ATOM 0 HA ALA A 81 4.116 -0.534 -10.880 1.00 23.51 H new ATOM 0 HB1 ALA A 81 3.267 1.492 -11.984 1.00 22.13 H new ATOM 0 HB2 ALA A 81 1.979 0.287 -11.749 1.00 22.13 H new ATOM 0 HB3 ALA A 81 2.078 1.704 -10.678 1.00 22.13 H new ATOM 234 N ALA A 82 4.048 1.835 -8.603 1.00 24.31 N ATOM 235 CA ALA A 82 4.851 2.775 -7.831 1.00 35.54 C ATOM 236 C ALA A 82 5.966 2.066 -7.059 1.00 33.54 C ATOM 237 O ALA A 82 7.087 2.553 -7.010 1.00 5.31 O ATOM 238 CB ALA A 82 3.973 3.573 -6.886 1.00 2.45 C ATOM 0 H ALA A 82 3.079 1.767 -8.291 1.00 24.31 H new ATOM 0 HA ALA A 82 5.323 3.460 -8.535 1.00 35.54 H new ATOM 0 HB1 ALA A 82 4.589 4.270 -6.318 1.00 2.45 H new ATOM 0 HB2 ALA A 82 3.232 4.129 -7.460 1.00 2.45 H new ATOM 0 HB3 ALA A 82 3.466 2.894 -6.200 1.00 2.45 H new ATOM 244 N ILE A 83 5.653 0.910 -6.461 1.00 3.34 N ATOM 245 CA ILE A 83 6.648 0.115 -5.735 1.00 51.25 C ATOM 246 C ILE A 83 7.737 -0.325 -6.702 1.00 63.15 C ATOM 247 O ILE A 83 8.915 -0.248 -6.390 1.00 54.14 O ATOM 248 CB ILE A 83 6.030 -1.141 -5.030 1.00 54.23 C ATOM 249 CG1 ILE A 83 4.930 -0.719 -4.046 1.00 52.43 C ATOM 250 CG2 ILE A 83 7.118 -1.917 -4.283 1.00 71.23 C ATOM 251 CD1 ILE A 83 4.211 -1.875 -3.373 1.00 22.11 C ATOM 0 H ILE A 83 4.717 0.505 -6.466 1.00 3.34 H new ATOM 0 HA ILE A 83 7.060 0.748 -4.949 1.00 51.25 H new ATOM 0 HB ILE A 83 5.593 -1.782 -5.795 1.00 54.23 H new ATOM 0 HG12 ILE A 83 5.371 -0.085 -3.277 1.00 52.43 H new ATOM 0 HG13 ILE A 83 4.197 -0.112 -4.578 1.00 52.43 H new ATOM 0 HG21 ILE A 83 6.676 -2.787 -3.797 1.00 71.23 H new ATOM 0 HG22 ILE A 83 7.881 -2.244 -4.989 1.00 71.23 H new ATOM 0 HG23 ILE A 83 7.572 -1.273 -3.530 1.00 71.23 H new ATOM 0 HD11 ILE A 83 3.451 -1.486 -2.695 1.00 22.11 H new ATOM 0 HD12 ILE A 83 3.736 -2.499 -4.130 1.00 22.11 H new ATOM 0 HD13 ILE A 83 4.929 -2.471 -2.809 1.00 22.11 H new ATOM 263 N ARG A 84 7.324 -0.738 -7.896 1.00 25.32 N ATOM 264 CA ARG A 84 8.258 -1.140 -8.933 1.00 30.13 C ATOM 265 C ARG A 84 9.132 0.020 -9.359 1.00 1.21 C ATOM 266 O ARG A 84 10.346 -0.133 -9.488 1.00 51.03 O ATOM 267 CB ARG A 84 7.531 -1.717 -10.127 1.00 60.33 C ATOM 268 CG ARG A 84 6.944 -3.079 -9.864 1.00 73.41 C ATOM 269 CD ARG A 84 6.166 -3.578 -11.048 1.00 72.34 C ATOM 270 NE ARG A 84 6.981 -3.617 -12.276 1.00 61.22 N ATOM 271 CZ ARG A 84 6.635 -4.260 -13.397 1.00 34.14 C ATOM 272 NH1 ARG A 84 5.559 -5.045 -13.413 1.00 1.10 N ATOM 273 NH2 ARG A 84 7.385 -4.154 -14.478 1.00 33.25 N ATOM 0 H ARG A 84 6.343 -0.802 -8.167 1.00 25.32 H new ATOM 0 HA ARG A 84 8.899 -1.916 -8.514 1.00 30.13 H new ATOM 0 HB2 ARG A 84 6.733 -1.036 -10.422 1.00 60.33 H new ATOM 0 HB3 ARG A 84 8.222 -1.782 -10.968 1.00 60.33 H new ATOM 0 HG2 ARG A 84 7.743 -3.782 -9.629 1.00 73.41 H new ATOM 0 HG3 ARG A 84 6.292 -3.034 -8.991 1.00 73.41 H new ATOM 0 HD2 ARG A 84 5.785 -4.577 -10.835 1.00 72.34 H new ATOM 0 HD3 ARG A 84 5.301 -2.935 -11.209 1.00 72.34 H new ATOM 0 HE ARG A 84 7.871 -3.119 -12.270 1.00 61.22 H new ATOM 0 HH11 ARG A 84 4.997 -5.157 -12.569 1.00 1.10 H new ATOM 0 HH12 ARG A 84 5.297 -5.534 -14.269 1.00 1.10 H new ATOM 0 HH21 ARG A 84 8.229 -3.582 -14.459 1.00 33.25 H new ATOM 0 HH22 ARG A 84 7.121 -4.645 -15.332 1.00 33.25 H new ATOM 287 N GLU A 85 8.518 1.182 -9.557 1.00 12.24 N ATOM 288 CA GLU A 85 9.264 2.386 -9.899 1.00 35.41 C ATOM 289 C GLU A 85 10.259 2.740 -8.807 1.00 71.52 C ATOM 290 O GLU A 85 11.414 3.019 -9.088 1.00 41.23 O ATOM 291 CB GLU A 85 8.348 3.571 -10.149 1.00 74.51 C ATOM 292 CG GLU A 85 7.494 3.459 -11.389 1.00 14.10 C ATOM 293 CD GLU A 85 6.777 4.741 -11.672 1.00 4.22 C ATOM 294 OE1 GLU A 85 5.611 4.904 -11.253 1.00 14.22 O ATOM 295 OE2 GLU A 85 7.380 5.641 -12.303 1.00 63.32 O ATOM 0 H GLU A 85 7.509 1.315 -9.487 1.00 12.24 H new ATOM 0 HA GLU A 85 9.802 2.167 -10.821 1.00 35.41 H new ATOM 0 HB2 GLU A 85 7.695 3.697 -9.285 1.00 74.51 H new ATOM 0 HB3 GLU A 85 8.956 4.473 -10.223 1.00 74.51 H new ATOM 0 HG2 GLU A 85 8.120 3.194 -12.241 1.00 14.10 H new ATOM 0 HG3 GLU A 85 6.769 2.655 -11.263 1.00 14.10 H new ATOM 302 N TRP A 86 9.812 2.684 -7.561 1.00 52.42 N ATOM 303 CA TRP A 86 10.640 2.996 -6.425 1.00 32.42 C ATOM 304 C TRP A 86 11.790 2.008 -6.357 1.00 52.04 C ATOM 305 O TRP A 86 12.940 2.385 -6.120 1.00 52.01 O ATOM 306 CB TRP A 86 9.789 2.954 -5.148 1.00 1.35 C ATOM 307 CG TRP A 86 10.548 3.168 -3.875 1.00 43.34 C ATOM 308 CD1 TRP A 86 10.776 4.349 -3.236 1.00 11.43 C ATOM 309 CD2 TRP A 86 11.168 2.154 -3.086 1.00 23.32 C ATOM 310 NE1 TRP A 86 11.516 4.129 -2.102 1.00 62.21 N ATOM 311 CE2 TRP A 86 11.771 2.786 -1.990 1.00 65.52 C ATOM 312 CE3 TRP A 86 11.274 0.772 -3.217 1.00 72.41 C ATOM 313 CZ2 TRP A 86 12.473 2.080 -1.021 1.00 44.12 C ATOM 314 CZ3 TRP A 86 11.972 0.071 -2.255 1.00 41.24 C ATOM 315 CH2 TRP A 86 12.565 0.727 -1.173 1.00 63.52 C ATOM 0 H TRP A 86 8.858 2.418 -7.317 1.00 52.42 H new ATOM 0 HA TRP A 86 11.056 3.999 -6.523 1.00 32.42 H new ATOM 0 HB2 TRP A 86 9.012 3.714 -5.222 1.00 1.35 H new ATOM 0 HB3 TRP A 86 9.286 1.988 -5.096 1.00 1.35 H new ATOM 0 HD1 TRP A 86 10.427 5.314 -3.572 1.00 11.43 H new ATOM 0 HE1 TRP A 86 11.826 4.848 -1.448 1.00 62.21 H new ATOM 0 HE3 TRP A 86 10.820 0.260 -4.053 1.00 72.41 H new ATOM 0 HZ2 TRP A 86 12.928 2.582 -0.180 1.00 44.12 H new ATOM 0 HZ3 TRP A 86 12.061 -1.002 -2.340 1.00 41.24 H new ATOM 0 HH2 TRP A 86 13.109 0.150 -0.440 1.00 63.52 H new ATOM 326 N ALA A 87 11.475 0.754 -6.599 1.00 63.44 N ATOM 327 CA ALA A 87 12.449 -0.304 -6.618 1.00 74.40 C ATOM 328 C ALA A 87 13.491 -0.034 -7.677 1.00 50.05 C ATOM 329 O ALA A 87 14.669 -0.066 -7.399 1.00 44.10 O ATOM 330 CB ALA A 87 11.776 -1.630 -6.871 1.00 3.12 C ATOM 0 H ALA A 87 10.523 0.442 -6.790 1.00 63.44 H new ATOM 0 HA ALA A 87 12.941 -0.344 -5.646 1.00 74.40 H new ATOM 0 HB1 ALA A 87 12.525 -2.422 -6.883 1.00 3.12 H new ATOM 0 HB2 ALA A 87 11.052 -1.827 -6.080 1.00 3.12 H new ATOM 0 HB3 ALA A 87 11.264 -1.601 -7.833 1.00 3.12 H new ATOM 336 N ARG A 88 13.052 0.296 -8.866 1.00 33.22 N ATOM 337 CA ARG A 88 13.957 0.579 -9.969 1.00 34.34 C ATOM 338 C ARG A 88 14.752 1.876 -9.740 1.00 23.01 C ATOM 339 O ARG A 88 15.864 2.024 -10.244 1.00 53.55 O ATOM 340 CB ARG A 88 13.220 0.590 -11.319 1.00 12.22 C ATOM 341 CG ARG A 88 12.701 -0.783 -11.777 1.00 23.25 C ATOM 342 CD ARG A 88 13.853 -1.762 -11.986 1.00 34.41 C ATOM 343 NE ARG A 88 13.429 -3.077 -12.508 1.00 42.31 N ATOM 344 CZ ARG A 88 14.272 -3.989 -13.040 1.00 70.41 C ATOM 345 NH1 ARG A 88 15.566 -3.713 -13.158 1.00 34.14 N ATOM 346 NH2 ARG A 88 13.820 -5.164 -13.461 1.00 22.14 N ATOM 0 H ARG A 88 12.063 0.378 -9.103 1.00 33.22 H new ATOM 0 HA ARG A 88 14.682 -0.234 -10.006 1.00 34.34 H new ATOM 0 HB2 ARG A 88 12.377 1.278 -11.252 1.00 12.22 H new ATOM 0 HB3 ARG A 88 13.892 0.982 -12.082 1.00 12.22 H new ATOM 0 HG2 ARG A 88 12.011 -1.181 -11.033 1.00 23.25 H new ATOM 0 HG3 ARG A 88 12.140 -0.673 -12.705 1.00 23.25 H new ATOM 0 HD2 ARG A 88 14.571 -1.321 -12.677 1.00 34.41 H new ATOM 0 HD3 ARG A 88 14.371 -1.907 -11.038 1.00 34.41 H new ATOM 0 HE ARG A 88 12.437 -3.311 -12.464 1.00 42.31 H new ATOM 0 HH11 ARG A 88 15.925 -2.811 -12.847 1.00 34.14 H new ATOM 0 HH12 ARG A 88 16.200 -4.403 -13.560 1.00 34.14 H new ATOM 0 HH21 ARG A 88 12.827 -5.386 -13.384 1.00 22.14 H new ATOM 0 HH22 ARG A 88 14.465 -5.845 -13.861 1.00 22.14 H new ATOM 360 N ARG A 89 14.183 2.796 -8.975 1.00 75.33 N ATOM 361 CA ARG A 89 14.876 4.023 -8.584 1.00 21.14 C ATOM 362 C ARG A 89 15.968 3.729 -7.564 1.00 14.35 C ATOM 363 O ARG A 89 17.020 4.353 -7.574 1.00 31.43 O ATOM 364 CB ARG A 89 13.902 5.054 -7.984 1.00 71.32 C ATOM 365 CG ARG A 89 12.957 5.722 -8.970 1.00 12.35 C ATOM 366 CD ARG A 89 13.728 6.540 -9.979 1.00 65.11 C ATOM 367 NE ARG A 89 12.856 7.362 -10.812 1.00 60.13 N ATOM 368 CZ ARG A 89 13.204 8.555 -11.313 1.00 71.21 C ATOM 369 NH1 ARG A 89 14.427 9.046 -11.089 1.00 60.52 N ATOM 370 NH2 ARG A 89 12.339 9.250 -12.038 1.00 5.14 N ATOM 0 H ARG A 89 13.235 2.718 -8.608 1.00 75.33 H new ATOM 0 HA ARG A 89 15.321 4.437 -9.489 1.00 21.14 H new ATOM 0 HB2 ARG A 89 13.306 4.560 -7.217 1.00 71.32 H new ATOM 0 HB3 ARG A 89 14.484 5.829 -7.486 1.00 71.32 H new ATOM 0 HG2 ARG A 89 12.365 4.965 -9.484 1.00 12.35 H new ATOM 0 HG3 ARG A 89 12.257 6.363 -8.433 1.00 12.35 H new ATOM 0 HD2 ARG A 89 14.437 7.182 -9.456 1.00 65.11 H new ATOM 0 HD3 ARG A 89 14.310 5.873 -10.615 1.00 65.11 H new ATOM 0 HE ARG A 89 11.924 7.006 -11.026 1.00 60.13 H new ATOM 0 HH11 ARG A 89 15.097 8.512 -10.536 1.00 60.52 H new ATOM 0 HH12 ARG A 89 14.690 9.954 -11.471 1.00 60.52 H new ATOM 0 HH21 ARG A 89 11.406 8.877 -12.215 1.00 5.14 H new ATOM 0 HH22 ARG A 89 12.606 10.158 -12.418 1.00 5.14 H new ATOM 384 N ASN A 90 15.701 2.790 -6.689 1.00 35.14 N ATOM 385 CA ASN A 90 16.629 2.441 -5.605 1.00 34.41 C ATOM 386 C ASN A 90 17.606 1.344 -6.004 1.00 31.05 C ATOM 387 O ASN A 90 18.660 1.174 -5.383 1.00 74.44 O ATOM 388 CB ASN A 90 15.854 2.057 -4.338 1.00 22.01 C ATOM 389 CG ASN A 90 15.267 3.261 -3.614 1.00 60.22 C ATOM 390 OD1 ASN A 90 15.885 3.830 -2.717 1.00 71.40 O ATOM 391 ND2 ASN A 90 14.100 3.668 -4.004 1.00 70.55 N ATOM 0 H ASN A 90 14.842 2.240 -6.695 1.00 35.14 H new ATOM 0 HA ASN A 90 17.227 3.327 -5.395 1.00 34.41 H new ATOM 0 HB2 ASN A 90 15.049 1.372 -4.604 1.00 22.01 H new ATOM 0 HB3 ASN A 90 16.518 1.521 -3.661 1.00 22.01 H new ATOM 0 HD21 ASN A 90 13.670 4.481 -3.564 1.00 70.55 H new ATOM 0 HD22 ASN A 90 13.611 3.175 -4.751 1.00 70.55 H new ATOM 398 N GLY A 91 17.262 0.608 -7.026 1.00 63.22 N ATOM 399 CA GLY A 91 18.130 -0.426 -7.524 1.00 34.44 C ATOM 400 C GLY A 91 17.732 -1.806 -7.034 1.00 53.33 C ATOM 401 O GLY A 91 18.585 -2.669 -6.828 1.00 3.25 O ATOM 0 H GLY A 91 16.382 0.706 -7.533 1.00 63.22 H new ATOM 0 HA2 GLY A 91 18.117 -0.413 -8.614 1.00 34.44 H new ATOM 0 HA3 GLY A 91 19.154 -0.216 -7.215 1.00 34.44 H new ATOM 405 N HIS A 92 16.456 -1.998 -6.805 1.00 61.23 N ATOM 406 CA HIS A 92 15.912 -3.272 -6.405 1.00 40.53 C ATOM 407 C HIS A 92 15.326 -3.945 -7.622 1.00 71.44 C ATOM 408 O HIS A 92 14.390 -3.420 -8.237 1.00 55.51 O ATOM 409 CB HIS A 92 14.802 -3.108 -5.358 1.00 64.21 C ATOM 410 CG HIS A 92 15.229 -2.612 -4.011 1.00 70.32 C ATOM 411 ND1 HIS A 92 15.436 -3.423 -2.914 1.00 54.31 N ATOM 412 CD2 HIS A 92 15.439 -1.357 -3.587 1.00 1.30 C ATOM 413 CE1 HIS A 92 15.751 -2.652 -1.882 1.00 62.14 C ATOM 414 NE2 HIS A 92 15.774 -1.376 -2.233 1.00 44.34 N ATOM 0 H HIS A 92 15.756 -1.262 -6.893 1.00 61.23 H new ATOM 0 HA HIS A 92 16.714 -3.866 -5.967 1.00 40.53 H new ATOM 0 HB2 HIS A 92 14.056 -2.420 -5.755 1.00 64.21 H new ATOM 0 HB3 HIS A 92 14.310 -4.072 -5.228 1.00 64.21 H new ATOM 0 HD2 HIS A 92 15.361 -0.470 -4.198 1.00 1.30 H new ATOM 0 HE1 HIS A 92 15.961 -3.017 -0.887 1.00 62.14 H new ATOM 0 HE2 HIS A 92 15.991 -0.576 -1.639 1.00 44.34 H new ATOM 532 N ILE A 100 5.269 -8.662 -6.477 1.00 51.03 N ATOM 533 CA ILE A 100 6.396 -7.927 -5.948 1.00 3.24 C ATOM 534 C ILE A 100 6.812 -8.521 -4.590 1.00 14.04 C ATOM 535 O ILE A 100 5.945 -8.846 -3.767 1.00 63.34 O ATOM 536 CB ILE A 100 6.013 -6.423 -5.791 1.00 1.54 C ATOM 537 CG1 ILE A 100 5.551 -5.867 -7.144 1.00 32.22 C ATOM 538 CG2 ILE A 100 7.175 -5.593 -5.240 1.00 64.03 C ATOM 539 CD1 ILE A 100 5.052 -4.449 -7.086 1.00 44.53 C ATOM 0 HA ILE A 100 7.238 -8.005 -6.636 1.00 3.24 H new ATOM 0 HB ILE A 100 5.198 -6.354 -5.070 1.00 1.54 H new ATOM 0 HG12 ILE A 100 6.380 -5.921 -7.849 1.00 32.22 H new ATOM 0 HG13 ILE A 100 4.758 -6.504 -7.535 1.00 32.22 H new ATOM 0 HG21 ILE A 100 6.866 -4.552 -5.146 1.00 64.03 H new ATOM 0 HG22 ILE A 100 7.463 -5.976 -4.261 1.00 64.03 H new ATOM 0 HG23 ILE A 100 8.024 -5.660 -5.920 1.00 64.03 H new ATOM 0 HD11 ILE A 100 4.745 -4.130 -8.082 1.00 44.53 H new ATOM 0 HD12 ILE A 100 4.201 -4.390 -6.407 1.00 44.53 H new ATOM 0 HD13 ILE A 100 5.848 -3.797 -6.726 1.00 44.53 H new ATOM 551 N PRO A 101 8.131 -8.722 -4.365 1.00 62.42 N ATOM 552 CA PRO A 101 8.647 -9.261 -3.106 1.00 51.34 C ATOM 553 C PRO A 101 8.276 -8.384 -1.910 1.00 2.45 C ATOM 554 O PRO A 101 8.513 -7.148 -1.925 1.00 62.21 O ATOM 555 CB PRO A 101 10.168 -9.248 -3.287 1.00 45.23 C ATOM 556 CG PRO A 101 10.397 -9.160 -4.750 1.00 72.03 C ATOM 557 CD PRO A 101 9.211 -8.457 -5.330 1.00 3.43 C ATOM 0 HA PRO A 101 8.234 -10.249 -2.902 1.00 51.34 H new ATOM 0 HB2 PRO A 101 10.617 -8.401 -2.769 1.00 45.23 H new ATOM 0 HB3 PRO A 101 10.619 -10.150 -2.874 1.00 45.23 H new ATOM 0 HG2 PRO A 101 11.315 -8.613 -4.966 1.00 72.03 H new ATOM 0 HG3 PRO A 101 10.509 -10.153 -5.185 1.00 72.03 H new ATOM 0 HD2 PRO A 101 9.395 -7.388 -5.439 1.00 3.43 H new ATOM 0 HD3 PRO A 101 8.964 -8.841 -6.320 1.00 3.43 H new ATOM 565 N ALA A 102 7.744 -9.025 -0.870 1.00 1.20 N ATOM 566 CA ALA A 102 7.317 -8.361 0.365 1.00 4.22 C ATOM 567 C ALA A 102 8.436 -7.515 0.953 1.00 71.11 C ATOM 568 O ALA A 102 8.192 -6.470 1.518 1.00 52.25 O ATOM 569 CB ALA A 102 6.840 -9.389 1.379 1.00 45.44 C ATOM 0 H ALA A 102 7.595 -10.034 -0.860 1.00 1.20 H new ATOM 0 HA ALA A 102 6.489 -7.696 0.120 1.00 4.22 H new ATOM 0 HB1 ALA A 102 6.526 -8.882 2.291 1.00 45.44 H new ATOM 0 HB2 ALA A 102 5.999 -9.945 0.965 1.00 45.44 H new ATOM 0 HB3 ALA A 102 7.653 -10.078 1.608 1.00 45.44 H new ATOM 575 N ASP A 103 9.666 -7.971 0.767 1.00 52.43 N ATOM 576 CA ASP A 103 10.867 -7.249 1.210 1.00 62.02 C ATOM 577 C ASP A 103 10.896 -5.846 0.626 1.00 4.24 C ATOM 578 O ASP A 103 11.101 -4.864 1.348 1.00 34.11 O ATOM 579 CB ASP A 103 12.129 -8.008 0.775 1.00 44.20 C ATOM 580 CG ASP A 103 13.429 -7.386 1.254 1.00 51.41 C ATOM 581 OD1 ASP A 103 13.911 -6.411 0.640 1.00 24.44 O ATOM 582 OD2 ASP A 103 14.012 -7.900 2.237 1.00 21.22 O ATOM 0 H ASP A 103 9.868 -8.856 0.303 1.00 52.43 H new ATOM 0 HA ASP A 103 10.840 -7.179 2.297 1.00 62.02 H new ATOM 0 HB2 ASP A 103 12.070 -9.031 1.148 1.00 44.20 H new ATOM 0 HB3 ASP A 103 12.147 -8.066 -0.313 1.00 44.20 H new ATOM 587 N VAL A 104 10.616 -5.749 -0.658 1.00 42.31 N ATOM 588 CA VAL A 104 10.653 -4.477 -1.332 1.00 61.32 C ATOM 589 C VAL A 104 9.409 -3.687 -0.992 1.00 3.31 C ATOM 590 O VAL A 104 9.461 -2.480 -0.847 1.00 30.33 O ATOM 591 CB VAL A 104 10.816 -4.635 -2.871 1.00 55.30 C ATOM 592 CG1 VAL A 104 10.739 -3.287 -3.576 1.00 61.54 C ATOM 593 CG2 VAL A 104 12.154 -5.280 -3.177 1.00 1.00 C ATOM 0 H VAL A 104 10.361 -6.538 -1.251 1.00 42.31 H new ATOM 0 HA VAL A 104 11.530 -3.932 -0.982 1.00 61.32 H new ATOM 0 HB VAL A 104 10.003 -5.263 -3.234 1.00 55.30 H new ATOM 0 HG11 VAL A 104 10.856 -3.431 -4.650 1.00 61.54 H new ATOM 0 HG12 VAL A 104 9.772 -2.826 -3.375 1.00 61.54 H new ATOM 0 HG13 VAL A 104 11.534 -2.638 -3.208 1.00 61.54 H new ATOM 0 HG21 VAL A 104 12.267 -5.390 -4.256 1.00 1.00 H new ATOM 0 HG22 VAL A 104 12.957 -4.653 -2.790 1.00 1.00 H new ATOM 0 HG23 VAL A 104 12.201 -6.262 -2.705 1.00 1.00 H new ATOM 603 N ILE A 105 8.308 -4.389 -0.806 1.00 24.34 N ATOM 604 CA ILE A 105 7.058 -3.750 -0.427 1.00 62.22 C ATOM 605 C ILE A 105 7.194 -3.090 0.953 1.00 12.13 C ATOM 606 O ILE A 105 6.799 -1.932 1.137 1.00 75.12 O ATOM 607 CB ILE A 105 5.876 -4.752 -0.428 1.00 73.22 C ATOM 608 CG1 ILE A 105 5.719 -5.363 -1.828 1.00 61.44 C ATOM 609 CG2 ILE A 105 4.585 -4.054 0.004 1.00 72.41 C ATOM 610 CD1 ILE A 105 4.636 -6.414 -1.941 1.00 20.00 C ATOM 0 H ILE A 105 8.251 -5.402 -0.911 1.00 24.34 H new ATOM 0 HA ILE A 105 6.842 -2.984 -1.171 1.00 62.22 H new ATOM 0 HB ILE A 105 6.084 -5.551 0.284 1.00 73.22 H new ATOM 0 HG12 ILE A 105 5.506 -4.563 -2.537 1.00 61.44 H new ATOM 0 HG13 ILE A 105 6.669 -5.807 -2.125 1.00 61.44 H new ATOM 0 HG21 ILE A 105 3.764 -4.771 -0.002 1.00 72.41 H new ATOM 0 HG22 ILE A 105 4.708 -3.651 1.009 1.00 72.41 H new ATOM 0 HG23 ILE A 105 4.362 -3.241 -0.687 1.00 72.41 H new ATOM 0 HD11 ILE A 105 4.598 -6.789 -2.964 1.00 20.00 H new ATOM 0 HD12 ILE A 105 4.855 -7.237 -1.261 1.00 20.00 H new ATOM 0 HD13 ILE A 105 3.674 -5.974 -1.680 1.00 20.00 H new ATOM 622 N ASP A 106 7.810 -3.801 1.899 1.00 1.43 N ATOM 623 CA ASP A 106 8.000 -3.260 3.237 1.00 74.42 C ATOM 624 C ASP A 106 9.000 -2.146 3.204 1.00 32.34 C ATOM 625 O ASP A 106 8.809 -1.116 3.839 1.00 45.43 O ATOM 626 CB ASP A 106 8.417 -4.321 4.265 1.00 75.54 C ATOM 627 CG ASP A 106 7.283 -5.220 4.706 1.00 62.54 C ATOM 628 OD1 ASP A 106 6.348 -4.739 5.374 1.00 34.02 O ATOM 629 OD2 ASP A 106 7.317 -6.437 4.443 1.00 61.53 O ATOM 0 H ASP A 106 8.180 -4.741 1.762 1.00 1.43 H new ATOM 0 HA ASP A 106 7.032 -2.878 3.562 1.00 74.42 H new ATOM 0 HB2 ASP A 106 9.211 -4.935 3.839 1.00 75.54 H new ATOM 0 HB3 ASP A 106 8.835 -3.822 5.140 1.00 75.54 H new ATOM 634 N ALA A 107 10.050 -2.332 2.414 1.00 52.33 N ATOM 635 CA ALA A 107 11.075 -1.315 2.252 1.00 23.24 C ATOM 636 C ALA A 107 10.470 -0.049 1.658 1.00 70.14 C ATOM 637 O ALA A 107 10.786 1.055 2.083 1.00 72.01 O ATOM 638 CB ALA A 107 12.204 -1.838 1.388 1.00 24.45 C ATOM 0 H ALA A 107 10.212 -3.182 1.874 1.00 52.33 H new ATOM 0 HA ALA A 107 11.487 -1.068 3.230 1.00 23.24 H new ATOM 0 HB1 ALA A 107 12.964 -1.065 1.276 1.00 24.45 H new ATOM 0 HB2 ALA A 107 12.646 -2.716 1.859 1.00 24.45 H new ATOM 0 HB3 ALA A 107 11.815 -2.110 0.407 1.00 24.45 H new ATOM 644 N TYR A 108 9.578 -0.233 0.698 1.00 55.55 N ATOM 645 CA TYR A 108 8.857 0.854 0.059 1.00 71.35 C ATOM 646 C TYR A 108 8.043 1.627 1.078 1.00 22.44 C ATOM 647 O TYR A 108 8.220 2.838 1.229 1.00 20.52 O ATOM 648 CB TYR A 108 7.937 0.307 -1.050 1.00 72.03 C ATOM 649 CG TYR A 108 7.023 1.338 -1.686 1.00 14.22 C ATOM 650 CD1 TYR A 108 7.488 2.186 -2.664 1.00 14.14 C ATOM 651 CD2 TYR A 108 5.691 1.450 -1.304 1.00 2.14 C ATOM 652 CE1 TYR A 108 6.668 3.125 -3.248 1.00 35.43 C ATOM 653 CE2 TYR A 108 4.860 2.383 -1.881 1.00 22.42 C ATOM 654 CZ TYR A 108 5.355 3.222 -2.853 1.00 22.54 C ATOM 655 OH TYR A 108 4.534 4.171 -3.422 1.00 55.53 O ATOM 0 H TYR A 108 9.332 -1.154 0.336 1.00 55.55 H new ATOM 0 HA TYR A 108 9.584 1.531 -0.389 1.00 71.35 H new ATOM 0 HB2 TYR A 108 8.556 -0.139 -1.829 1.00 72.03 H new ATOM 0 HB3 TYR A 108 7.325 -0.492 -0.633 1.00 72.03 H new ATOM 0 HD1 TYR A 108 8.518 2.114 -2.980 1.00 14.14 H new ATOM 0 HD2 TYR A 108 5.301 0.793 -0.541 1.00 2.14 H new ATOM 0 HE1 TYR A 108 7.054 3.782 -4.013 1.00 35.43 H new ATOM 0 HE2 TYR A 108 3.827 2.456 -1.573 1.00 22.42 H new ATOM 0 HH TYR A 108 3.638 4.104 -3.032 1.00 55.53 H new ATOM 665 N HIS A 109 7.182 0.921 1.801 1.00 31.13 N ATOM 666 CA HIS A 109 6.304 1.564 2.768 1.00 21.34 C ATOM 667 C HIS A 109 7.068 2.160 3.957 1.00 35.13 C ATOM 668 O HIS A 109 6.563 3.054 4.654 1.00 31.33 O ATOM 669 CB HIS A 109 5.157 0.647 3.236 1.00 5.42 C ATOM 670 CG HIS A 109 4.144 0.302 2.165 1.00 2.44 C ATOM 671 ND1 HIS A 109 3.366 1.235 1.504 1.00 42.14 N ATOM 672 CD2 HIS A 109 3.786 -0.898 1.651 1.00 23.41 C ATOM 673 CE1 HIS A 109 2.581 0.591 0.640 1.00 60.24 C ATOM 674 NE2 HIS A 109 2.793 -0.713 0.684 1.00 22.35 N ATOM 0 H HIS A 109 7.074 -0.091 1.736 1.00 31.13 H new ATOM 0 HA HIS A 109 5.845 2.397 2.235 1.00 21.34 H new ATOM 0 HB2 HIS A 109 5.585 -0.278 3.623 1.00 5.42 H new ATOM 0 HB3 HIS A 109 4.639 1.130 4.064 1.00 5.42 H new ATOM 0 HD2 HIS A 109 4.203 -1.851 1.943 1.00 23.41 H new ATOM 0 HE1 HIS A 109 1.866 1.072 -0.011 1.00 60.24 H new ATOM 0 HE2 HIS A 109 2.330 -1.433 0.129 1.00 22.35 H new ATOM 682 N ALA A 110 8.263 1.661 4.202 1.00 42.14 N ATOM 683 CA ALA A 110 9.113 2.207 5.239 1.00 4.33 C ATOM 684 C ALA A 110 9.799 3.480 4.750 1.00 30.33 C ATOM 685 O ALA A 110 9.815 4.495 5.449 1.00 63.33 O ATOM 686 CB ALA A 110 10.152 1.188 5.682 1.00 23.32 C ATOM 0 H ALA A 110 8.668 0.875 3.694 1.00 42.14 H new ATOM 0 HA ALA A 110 8.486 2.452 6.096 1.00 4.33 H new ATOM 0 HB1 ALA A 110 10.778 1.622 6.461 1.00 23.32 H new ATOM 0 HB2 ALA A 110 9.650 0.302 6.071 1.00 23.32 H new ATOM 0 HB3 ALA A 110 10.773 0.909 4.831 1.00 23.32 H new ATOM 692 N ALA A 111 10.326 3.431 3.539 1.00 20.12 N ATOM 693 CA ALA A 111 11.064 4.545 2.970 1.00 12.41 C ATOM 694 C ALA A 111 10.167 5.727 2.628 1.00 60.45 C ATOM 695 O ALA A 111 10.447 6.859 3.038 1.00 32.34 O ATOM 696 CB ALA A 111 11.847 4.107 1.748 1.00 60.53 C ATOM 0 H ALA A 111 10.255 2.620 2.924 1.00 20.12 H new ATOM 0 HA ALA A 111 11.761 4.881 3.737 1.00 12.41 H new ATOM 0 HB1 ALA A 111 12.391 4.959 1.340 1.00 60.53 H new ATOM 0 HB2 ALA A 111 12.553 3.326 2.029 1.00 60.53 H new ATOM 0 HB3 ALA A 111 11.160 3.721 0.995 1.00 60.53 H new ATOM 702 N THR A 112 9.098 5.487 1.912 1.00 64.11 N ATOM 703 CA THR A 112 8.244 6.568 1.520 1.00 31.40 C ATOM 704 C THR A 112 6.982 6.606 2.414 1.00 53.24 C ATOM 705 O THR A 112 6.993 7.327 3.430 1.00 33.21 O ATOM 706 CB THR A 112 7.943 6.564 -0.039 1.00 13.00 C ATOM 707 OG1 THR A 112 7.197 7.729 -0.443 1.00 20.31 O ATOM 708 CG2 THR A 112 7.211 5.312 -0.496 1.00 13.24 C ATOM 709 OXT THR A 112 5.992 5.896 2.158 1.00 38.45 O ATOM 0 H THR A 112 8.804 4.563 1.594 1.00 64.11 H new ATOM 0 HA THR A 112 8.769 7.508 1.687 1.00 31.40 H new ATOM 0 HB THR A 112 8.920 6.579 -0.523 1.00 13.00 H new ATOM 0 HG1 THR A 112 7.032 7.693 -1.408 1.00 20.31 H new ATOM 0 HG21 THR A 112 7.033 5.366 -1.570 1.00 13.24 H new ATOM 0 HG22 THR A 112 7.817 4.434 -0.273 1.00 13.24 H new ATOM 0 HG23 THR A 112 6.257 5.237 0.027 1.00 13.24 H new