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= 1.18 K(o=1.2,f=-0.014) USER MOD Single : A 92 HIS : no HD1:sc= -0.287 X(o=-0.29,f=-0.00082) USER MOD Single : A 108 TYR OH : rot 165:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.247 X(o=-0.25,f=-0.0028) USER MOD Single : A 112 THR OG1 : rot 136:sc= 0.26 USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.344 -0.481 -8.774 1.00 4.15 N ATOM 225 CA ALA A 81 3.141 0.114 -9.816 1.00 61.54 C ATOM 226 C ALA A 81 4.161 1.042 -9.202 1.00 42.01 C ATOM 227 O ALA A 81 5.330 0.963 -9.524 1.00 3.05 O ATOM 228 CB ALA A 81 2.270 0.857 -10.810 1.00 62.42 C ATOM 0 HA ALA A 81 3.658 -0.677 -10.359 1.00 61.54 H new ATOM 0 HB1 ALA A 81 2.897 1.296 -11.586 1.00 62.42 H new ATOM 0 HB2 ALA A 81 1.563 0.163 -11.265 1.00 62.42 H new ATOM 0 HB3 ALA A 81 1.723 1.647 -10.295 1.00 62.42 H new ATOM 234 N ALA A 82 3.706 1.870 -8.265 1.00 72.33 N ATOM 235 CA ALA A 82 4.570 2.809 -7.565 1.00 63.11 C ATOM 236 C ALA A 82 5.703 2.080 -6.837 1.00 73.55 C ATOM 237 O ALA A 82 6.856 2.505 -6.894 1.00 31.14 O ATOM 238 CB ALA A 82 3.759 3.656 -6.596 1.00 63.23 C ATOM 0 H ALA A 82 2.730 1.907 -7.972 1.00 72.33 H new ATOM 0 HA ALA A 82 5.023 3.470 -8.304 1.00 63.11 H new ATOM 0 HB1 ALA A 82 4.420 4.353 -6.081 1.00 63.23 H new ATOM 0 HB2 ALA A 82 3.002 4.214 -7.146 1.00 63.23 H new ATOM 0 HB3 ALA A 82 3.273 3.009 -5.866 1.00 63.23 H new ATOM 244 N ILE A 83 5.372 0.963 -6.183 1.00 74.34 N ATOM 245 CA ILE A 83 6.375 0.152 -5.487 1.00 12.14 C ATOM 246 C ILE A 83 7.403 -0.397 -6.490 1.00 52.44 C ATOM 247 O ILE A 83 8.604 -0.362 -6.236 1.00 60.31 O ATOM 248 CB ILE A 83 5.733 -1.029 -4.696 1.00 45.12 C ATOM 249 CG1 ILE A 83 4.694 -0.501 -3.697 1.00 64.01 C ATOM 250 CG2 ILE A 83 6.813 -1.825 -3.955 1.00 43.12 C ATOM 251 CD1 ILE A 83 3.939 -1.579 -2.946 1.00 11.41 C ATOM 0 H ILE A 83 4.421 0.601 -6.121 1.00 74.34 H new ATOM 0 HA ILE A 83 6.871 0.803 -4.767 1.00 12.14 H new ATOM 0 HB ILE A 83 5.235 -1.688 -5.407 1.00 45.12 H new ATOM 0 HG12 ILE A 83 5.197 0.142 -2.975 1.00 64.01 H new ATOM 0 HG13 ILE A 83 3.977 0.121 -4.233 1.00 64.01 H new ATOM 0 HG21 ILE A 83 6.349 -2.646 -3.408 1.00 43.12 H new ATOM 0 HG22 ILE A 83 7.527 -2.226 -4.674 1.00 43.12 H new ATOM 0 HG23 ILE A 83 7.332 -1.170 -3.255 1.00 43.12 H new ATOM 0 HD11 ILE A 83 3.227 -1.116 -2.263 1.00 11.41 H new ATOM 0 HD12 ILE A 83 3.404 -2.210 -3.656 1.00 11.41 H new ATOM 0 HD13 ILE A 83 4.643 -2.188 -2.378 1.00 11.41 H new ATOM 263 N ARG A 84 6.915 -0.862 -7.638 1.00 1.13 N ATOM 264 CA ARG A 84 7.773 -1.385 -8.708 1.00 43.12 C ATOM 265 C ARG A 84 8.723 -0.319 -9.206 1.00 10.42 C ATOM 266 O ARG A 84 9.932 -0.563 -9.369 1.00 54.32 O ATOM 267 CB ARG A 84 6.929 -1.882 -9.866 1.00 11.43 C ATOM 268 CG ARG A 84 6.201 -3.171 -9.595 1.00 33.31 C ATOM 269 CD ARG A 84 5.171 -3.454 -10.665 1.00 4.14 C ATOM 270 NE ARG A 84 5.733 -3.441 -12.026 1.00 73.02 N ATOM 271 CZ ARG A 84 5.035 -3.717 -13.141 1.00 10.35 C ATOM 272 NH1 ARG A 84 3.741 -4.037 -13.065 1.00 41.21 N ATOM 273 NH2 ARG A 84 5.631 -3.661 -14.327 1.00 62.41 N ATOM 0 H ARG A 84 5.919 -0.889 -7.856 1.00 1.13 H new ATOM 0 HA ARG A 84 8.352 -2.213 -8.297 1.00 43.12 H new ATOM 0 HB2 ARG A 84 6.200 -1.114 -10.124 1.00 11.43 H new ATOM 0 HB3 ARG A 84 7.571 -2.017 -10.736 1.00 11.43 H new ATOM 0 HG2 ARG A 84 6.916 -3.992 -9.549 1.00 33.31 H new ATOM 0 HG3 ARG A 84 5.713 -3.118 -8.622 1.00 33.31 H new ATOM 0 HD2 ARG A 84 4.717 -4.426 -10.475 1.00 4.14 H new ATOM 0 HD3 ARG A 84 4.375 -2.712 -10.600 1.00 4.14 H new ATOM 0 HE ARG A 84 6.720 -3.206 -12.130 1.00 73.02 H new ATOM 0 HH11 ARG A 84 3.277 -4.073 -12.157 1.00 41.21 H new ATOM 0 HH12 ARG A 84 3.216 -4.245 -13.915 1.00 41.21 H new ATOM 0 HH21 ARG A 84 6.617 -3.409 -14.391 1.00 62.41 H new ATOM 0 HH22 ARG A 84 5.102 -3.870 -15.174 1.00 62.41 H new ATOM 287 N GLU A 85 8.174 0.861 -9.433 1.00 41.04 N ATOM 288 CA GLU A 85 8.936 1.996 -9.890 1.00 21.14 C ATOM 289 C GLU A 85 10.005 2.347 -8.873 1.00 73.44 C ATOM 290 O GLU A 85 11.175 2.450 -9.220 1.00 1.43 O ATOM 291 CB GLU A 85 8.023 3.201 -10.130 1.00 52.42 C ATOM 292 CG GLU A 85 6.931 2.965 -11.168 1.00 53.24 C ATOM 293 CD GLU A 85 7.461 2.635 -12.541 1.00 73.42 C ATOM 294 OE1 GLU A 85 7.774 1.467 -12.821 1.00 55.20 O ATOM 295 OE2 GLU A 85 7.540 3.552 -13.392 1.00 71.03 O ATOM 0 H GLU A 85 7.181 1.054 -9.303 1.00 41.04 H new ATOM 0 HA GLU A 85 9.413 1.733 -10.834 1.00 21.14 H new ATOM 0 HB2 GLU A 85 7.556 3.482 -9.186 1.00 52.42 H new ATOM 0 HB3 GLU A 85 8.633 4.047 -10.448 1.00 52.42 H new ATOM 0 HG2 GLU A 85 6.291 2.150 -10.830 1.00 53.24 H new ATOM 0 HG3 GLU A 85 6.306 3.856 -11.234 1.00 53.24 H new ATOM 302 N TRP A 86 9.606 2.448 -7.602 1.00 54.14 N ATOM 303 CA TRP A 86 10.498 2.803 -6.517 1.00 52.22 C ATOM 304 C TRP A 86 11.620 1.777 -6.420 1.00 44.41 C ATOM 305 O TRP A 86 12.800 2.135 -6.292 1.00 73.53 O ATOM 306 CB TRP A 86 9.689 2.876 -5.207 1.00 73.31 C ATOM 307 CG TRP A 86 10.489 3.145 -3.961 1.00 23.31 C ATOM 308 CD1 TRP A 86 10.725 4.347 -3.370 1.00 42.24 C ATOM 309 CD2 TRP A 86 11.123 2.168 -3.141 1.00 72.50 C ATOM 310 NE1 TRP A 86 11.501 4.177 -2.250 1.00 13.42 N ATOM 311 CE2 TRP A 86 11.756 2.844 -2.088 1.00 52.35 C ATOM 312 CE3 TRP A 86 11.220 0.788 -3.214 1.00 61.31 C ATOM 313 CZ2 TRP A 86 12.482 2.179 -1.109 1.00 44.15 C ATOM 314 CZ3 TRP A 86 11.938 0.122 -2.243 1.00 12.21 C ATOM 315 CH2 TRP A 86 12.562 0.820 -1.204 1.00 73.42 C ATOM 0 H TRP A 86 8.645 2.282 -7.304 1.00 54.14 H new ATOM 0 HA TRP A 86 10.950 3.778 -6.701 1.00 52.22 H new ATOM 0 HB2 TRP A 86 8.936 3.658 -5.309 1.00 73.31 H new ATOM 0 HB3 TRP A 86 9.155 1.934 -5.078 1.00 73.31 H new ATOM 0 HD1 TRP A 86 10.356 5.296 -3.729 1.00 42.24 H new ATOM 0 HE1 TRP A 86 11.833 4.923 -1.639 1.00 13.42 H new ATOM 0 HE3 TRP A 86 10.743 0.244 -4.016 1.00 61.31 H new ATOM 0 HZ2 TRP A 86 12.964 2.715 -0.305 1.00 44.15 H new ATOM 0 HZ3 TRP A 86 12.020 -0.954 -2.286 1.00 12.21 H new ATOM 0 HH2 TRP A 86 13.120 0.271 -0.460 1.00 73.42 H new ATOM 326 N ALA A 87 11.251 0.514 -6.531 1.00 2.52 N ATOM 327 CA ALA A 87 12.187 -0.591 -6.477 1.00 14.22 C ATOM 328 C ALA A 87 13.235 -0.446 -7.552 1.00 61.10 C ATOM 329 O ALA A 87 14.430 -0.504 -7.279 1.00 2.40 O ATOM 330 CB ALA A 87 11.450 -1.914 -6.633 1.00 1.44 C ATOM 0 H ALA A 87 10.282 0.225 -6.663 1.00 2.52 H new ATOM 0 HA ALA A 87 12.683 -0.579 -5.506 1.00 14.22 H new ATOM 0 HB1 ALA A 87 12.165 -2.736 -6.591 1.00 1.44 H new ATOM 0 HB2 ALA A 87 10.724 -2.023 -5.828 1.00 1.44 H new ATOM 0 HB3 ALA A 87 10.933 -1.932 -7.593 1.00 1.44 H new ATOM 336 N ARG A 88 12.792 -0.179 -8.745 1.00 14.54 N ATOM 337 CA ARG A 88 13.678 -0.059 -9.866 1.00 11.13 C ATOM 338 C ARG A 88 14.469 1.237 -9.870 1.00 55.31 C ATOM 339 O ARG A 88 15.550 1.300 -10.446 1.00 42.43 O ATOM 340 CB ARG A 88 12.949 -0.302 -11.155 1.00 64.12 C ATOM 341 CG ARG A 88 12.551 -1.750 -11.278 1.00 43.13 C ATOM 342 CD ARG A 88 11.937 -2.044 -12.598 1.00 43.13 C ATOM 343 NE ARG A 88 11.717 -3.487 -12.769 1.00 43.22 N ATOM 344 CZ ARG A 88 10.832 -4.052 -13.594 1.00 34.24 C ATOM 345 NH1 ARG A 88 9.959 -3.299 -14.250 1.00 63.22 N ATOM 346 NH2 ARG A 88 10.808 -5.381 -13.740 1.00 43.33 N ATOM 0 H ARG A 88 11.807 -0.038 -8.969 1.00 14.54 H new ATOM 0 HA ARG A 88 14.429 -0.842 -9.763 1.00 11.13 H new ATOM 0 HB2 ARG A 88 12.062 0.329 -11.201 1.00 64.12 H new ATOM 0 HB3 ARG A 88 13.584 -0.022 -11.996 1.00 64.12 H new ATOM 0 HG2 ARG A 88 13.428 -2.381 -11.137 1.00 43.13 H new ATOM 0 HG3 ARG A 88 11.846 -2.002 -10.485 1.00 43.13 H new ATOM 0 HD2 ARG A 88 10.988 -1.515 -12.687 1.00 43.13 H new ATOM 0 HD3 ARG A 88 12.584 -1.675 -13.394 1.00 43.13 H new ATOM 0 HE ARG A 88 12.293 -4.114 -12.207 1.00 43.22 H new ATOM 0 HH11 ARG A 88 9.963 -2.287 -14.125 1.00 63.22 H new ATOM 0 HH12 ARG A 88 9.284 -3.732 -14.880 1.00 63.22 H new ATOM 0 HH21 ARG A 88 11.466 -5.963 -13.221 1.00 43.33 H new ATOM 0 HH22 ARG A 88 10.132 -5.813 -14.370 1.00 43.33 H new ATOM 360 N ARG A 89 13.947 2.271 -9.218 1.00 12.43 N ATOM 361 CA ARG A 89 14.696 3.520 -9.074 1.00 5.15 C ATOM 362 C ARG A 89 15.834 3.306 -8.093 1.00 11.22 C ATOM 363 O ARG A 89 16.943 3.806 -8.286 1.00 31.44 O ATOM 364 CB ARG A 89 13.827 4.688 -8.551 1.00 0.20 C ATOM 365 CG ARG A 89 12.618 5.063 -9.396 1.00 0.12 C ATOM 366 CD ARG A 89 12.977 5.396 -10.831 1.00 50.42 C ATOM 367 NE ARG A 89 11.780 5.785 -11.595 1.00 61.54 N ATOM 368 CZ ARG A 89 11.382 5.232 -12.755 1.00 13.41 C ATOM 369 NH1 ARG A 89 12.151 4.355 -13.375 1.00 55.11 N ATOM 370 NH2 ARG A 89 10.230 5.581 -13.301 1.00 54.53 N ATOM 0 H ARG A 89 13.023 2.273 -8.786 1.00 12.43 H new ATOM 0 HA ARG A 89 15.059 3.788 -10.066 1.00 5.15 H new ATOM 0 HB2 ARG A 89 13.478 4.433 -7.550 1.00 0.20 H new ATOM 0 HB3 ARG A 89 14.462 5.569 -8.453 1.00 0.20 H new ATOM 0 HG2 ARG A 89 11.906 4.238 -9.388 1.00 0.12 H new ATOM 0 HG3 ARG A 89 12.118 5.920 -8.944 1.00 0.12 H new ATOM 0 HD2 ARG A 89 13.705 6.207 -10.849 1.00 50.42 H new ATOM 0 HD3 ARG A 89 13.449 4.534 -11.301 1.00 50.42 H new ATOM 0 HE ARG A 89 11.205 6.536 -11.213 1.00 61.54 H new ATOM 0 HH11 ARG A 89 13.052 4.094 -12.974 1.00 55.11 H new ATOM 0 HH12 ARG A 89 11.844 3.939 -14.254 1.00 55.11 H new ATOM 0 HH21 ARG A 89 9.637 6.273 -12.843 1.00 54.53 H new ATOM 0 HH22 ARG A 89 9.934 5.158 -14.181 1.00 54.53 H new ATOM 384 N ASN A 90 15.561 2.523 -7.062 1.00 12.44 N ATOM 385 CA ASN A 90 16.514 2.312 -5.979 1.00 23.55 C ATOM 386 C ASN A 90 17.456 1.136 -6.208 1.00 13.43 C ATOM 387 O ASN A 90 18.519 1.070 -5.598 1.00 42.42 O ATOM 388 CB ASN A 90 15.787 2.198 -4.642 1.00 40.21 C ATOM 389 CG ASN A 90 15.256 3.536 -4.158 1.00 21.53 C ATOM 390 OD1 ASN A 90 15.938 4.261 -3.435 1.00 65.21 O ATOM 391 ND2 ASN A 90 14.058 3.874 -4.548 1.00 11.24 N ATOM 0 H ASN A 90 14.681 2.019 -6.950 1.00 12.44 H new ATOM 0 HA ASN A 90 17.156 3.192 -5.958 1.00 23.55 H new ATOM 0 HB2 ASN A 90 14.960 1.495 -4.740 1.00 40.21 H new ATOM 0 HB3 ASN A 90 16.467 1.788 -3.895 1.00 40.21 H new ATOM 0 HD21 ASN A 90 13.658 4.765 -4.253 1.00 11.24 H new ATOM 0 HD22 ASN A 90 13.521 3.247 -5.148 1.00 11.24 H new ATOM 398 N GLY A 91 17.078 0.212 -7.057 1.00 53.31 N ATOM 399 CA GLY A 91 17.971 -0.890 -7.374 1.00 44.11 C ATOM 400 C GLY A 91 17.548 -2.211 -6.762 1.00 64.11 C ATOM 401 O GLY A 91 18.384 -3.112 -6.544 1.00 4.12 O ATOM 0 H GLY A 91 16.178 0.194 -7.536 1.00 53.31 H new ATOM 0 HA2 GLY A 91 18.026 -1.002 -8.457 1.00 44.11 H new ATOM 0 HA3 GLY A 91 18.975 -0.644 -7.028 1.00 44.11 H new ATOM 405 N HIS A 92 16.278 -2.345 -6.482 1.00 50.32 N ATOM 406 CA HIS A 92 15.736 -3.568 -5.951 1.00 21.22 C ATOM 407 C HIS A 92 15.225 -4.382 -7.118 1.00 23.32 C ATOM 408 O HIS A 92 14.713 -3.816 -8.095 1.00 44.15 O ATOM 409 CB HIS A 92 14.579 -3.296 -4.977 1.00 30.24 C ATOM 410 CG HIS A 92 14.930 -2.502 -3.751 1.00 70.34 C ATOM 411 ND1 HIS A 92 15.106 -3.039 -2.490 1.00 30.04 N ATOM 412 CD2 HIS A 92 15.104 -1.175 -3.614 1.00 65.23 C ATOM 413 CE1 HIS A 92 15.373 -2.036 -1.649 1.00 54.23 C ATOM 414 NE2 HIS A 92 15.386 -0.874 -2.287 1.00 44.34 N ATOM 0 H HIS A 92 15.588 -1.606 -6.616 1.00 50.32 H new ATOM 0 HA HIS A 92 16.512 -4.099 -5.400 1.00 21.22 H new ATOM 0 HB2 HIS A 92 13.792 -2.768 -5.516 1.00 30.24 H new ATOM 0 HB3 HIS A 92 14.163 -4.252 -4.661 1.00 30.24 H new ATOM 0 HD2 HIS A 92 15.035 -0.453 -4.414 1.00 65.23 H new ATOM 0 HE1 HIS A 92 15.554 -2.156 -0.591 1.00 54.23 H new ATOM 0 HE2 HIS A 92 15.565 0.047 -1.888 1.00 44.34 H new ATOM 532 N ILE A 100 5.618 -8.665 -6.464 1.00 51.43 N ATOM 533 CA ILE A 100 6.418 -7.692 -5.791 1.00 51.54 C ATOM 534 C ILE A 100 6.839 -8.277 -4.454 1.00 24.52 C ATOM 535 O ILE A 100 5.980 -8.705 -3.679 1.00 52.35 O ATOM 536 CB ILE A 100 5.661 -6.376 -5.574 1.00 61.42 C ATOM 537 CG1 ILE A 100 5.114 -5.877 -6.907 1.00 24.42 C ATOM 538 CG2 ILE A 100 6.598 -5.331 -4.964 1.00 63.54 C ATOM 539 CD1 ILE A 100 4.330 -4.609 -6.794 1.00 40.12 C ATOM 0 HA ILE A 100 7.287 -7.459 -6.407 1.00 51.54 H new ATOM 0 HB ILE A 100 4.831 -6.545 -4.888 1.00 61.42 H new ATOM 0 HG12 ILE A 100 5.944 -5.721 -7.596 1.00 24.42 H new ATOM 0 HG13 ILE A 100 4.480 -6.649 -7.342 1.00 24.42 H new ATOM 0 HG21 ILE A 100 6.054 -4.399 -4.813 1.00 63.54 H new ATOM 0 HG22 ILE A 100 6.972 -5.693 -4.006 1.00 63.54 H new ATOM 0 HG23 ILE A 100 7.436 -5.156 -5.638 1.00 63.54 H new ATOM 0 HD11 ILE A 100 3.972 -4.313 -7.780 1.00 40.12 H new ATOM 0 HD12 ILE A 100 3.479 -4.765 -6.131 1.00 40.12 H new ATOM 0 HD13 ILE A 100 4.967 -3.823 -6.388 1.00 40.12 H new ATOM 551 N PRO A 101 8.139 -8.365 -4.175 1.00 71.14 N ATOM 552 CA PRO A 101 8.615 -8.900 -2.912 1.00 20.35 C ATOM 553 C PRO A 101 8.163 -8.030 -1.742 1.00 21.20 C ATOM 554 O PRO A 101 8.347 -6.799 -1.760 1.00 31.33 O ATOM 555 CB PRO A 101 10.148 -8.881 -3.041 1.00 14.00 C ATOM 556 CG PRO A 101 10.422 -8.699 -4.497 1.00 42.45 C ATOM 557 CD PRO A 101 9.246 -7.959 -5.060 1.00 45.13 C ATOM 0 HA PRO A 101 8.224 -9.898 -2.715 1.00 20.35 H new ATOM 0 HB2 PRO A 101 10.581 -8.070 -2.456 1.00 14.00 H new ATOM 0 HB3 PRO A 101 10.585 -9.809 -2.672 1.00 14.00 H new ATOM 0 HG2 PRO A 101 11.344 -8.138 -4.652 1.00 42.45 H new ATOM 0 HG3 PRO A 101 10.548 -9.662 -4.992 1.00 42.45 H new ATOM 0 HD2 PRO A 101 9.402 -6.880 -5.041 1.00 45.13 H new ATOM 0 HD3 PRO A 101 9.055 -8.235 -6.097 1.00 45.13 H new ATOM 565 N ALA A 102 7.604 -8.669 -0.725 1.00 65.44 N ATOM 566 CA ALA A 102 7.103 -7.996 0.467 1.00 35.11 C ATOM 567 C ALA A 102 8.219 -7.234 1.155 1.00 50.53 C ATOM 568 O ALA A 102 7.986 -6.208 1.783 1.00 62.10 O ATOM 569 CB ALA A 102 6.462 -9.000 1.415 1.00 22.32 C ATOM 0 H ALA A 102 7.484 -9.682 -0.703 1.00 65.44 H new ATOM 0 HA ALA A 102 6.339 -7.279 0.167 1.00 35.11 H new ATOM 0 HB1 ALA A 102 6.093 -8.481 2.300 1.00 22.32 H new ATOM 0 HB2 ALA A 102 5.631 -9.496 0.913 1.00 22.32 H new ATOM 0 HB3 ALA A 102 7.202 -9.743 1.712 1.00 22.32 H new ATOM 575 N ASP A 103 9.440 -7.729 0.984 1.00 14.00 N ATOM 576 CA ASP A 103 10.646 -7.072 1.492 1.00 1.11 C ATOM 577 C ASP A 103 10.763 -5.679 0.885 1.00 63.42 C ATOM 578 O ASP A 103 11.063 -4.699 1.579 1.00 43.00 O ATOM 579 CB ASP A 103 11.909 -7.876 1.123 1.00 65.23 C ATOM 580 CG ASP A 103 11.954 -9.273 1.705 1.00 1.13 C ATOM 581 OD1 ASP A 103 11.451 -10.228 1.056 1.00 54.13 O ATOM 582 OD2 ASP A 103 12.493 -9.449 2.800 1.00 12.34 O ATOM 0 H ASP A 103 9.625 -8.601 0.488 1.00 14.00 H new ATOM 0 HA ASP A 103 10.566 -7.010 2.577 1.00 1.11 H new ATOM 0 HB2 ASP A 103 11.976 -7.946 0.037 1.00 65.23 H new ATOM 0 HB3 ASP A 103 12.787 -7.326 1.462 1.00 65.23 H new ATOM 587 N VAL A 104 10.475 -5.591 -0.404 1.00 43.13 N ATOM 588 CA VAL A 104 10.556 -4.342 -1.132 1.00 65.04 C ATOM 589 C VAL A 104 9.375 -3.466 -0.757 1.00 54.21 C ATOM 590 O VAL A 104 9.521 -2.271 -0.585 1.00 33.43 O ATOM 591 CB VAL A 104 10.605 -4.582 -2.676 1.00 11.34 C ATOM 592 CG1 VAL A 104 10.485 -3.277 -3.448 1.00 64.21 C ATOM 593 CG2 VAL A 104 11.907 -5.263 -3.054 1.00 4.33 C ATOM 0 H VAL A 104 10.179 -6.385 -0.972 1.00 43.13 H new ATOM 0 HA VAL A 104 11.482 -3.836 -0.858 1.00 65.04 H new ATOM 0 HB VAL A 104 9.759 -5.218 -2.937 1.00 11.34 H new ATOM 0 HG11 VAL A 104 10.523 -3.482 -4.518 1.00 64.21 H new ATOM 0 HG12 VAL A 104 9.538 -2.796 -3.204 1.00 64.21 H new ATOM 0 HG13 VAL A 104 11.308 -2.616 -3.176 1.00 64.21 H new ATOM 0 HG21 VAL A 104 11.933 -5.426 -4.131 1.00 4.33 H new ATOM 0 HG22 VAL A 104 12.746 -4.631 -2.763 1.00 4.33 H new ATOM 0 HG23 VAL A 104 11.979 -6.221 -2.540 1.00 4.33 H new ATOM 603 N ILE A 105 8.218 -4.090 -0.589 1.00 14.24 N ATOM 604 CA ILE A 105 7.003 -3.386 -0.179 1.00 44.20 C ATOM 605 C ILE A 105 7.208 -2.733 1.195 1.00 1.22 C ATOM 606 O ILE A 105 6.840 -1.566 1.411 1.00 43.43 O ATOM 607 CB ILE A 105 5.783 -4.348 -0.119 1.00 63.42 C ATOM 608 CG1 ILE A 105 5.557 -4.999 -1.498 1.00 73.32 C ATOM 609 CG2 ILE A 105 4.528 -3.593 0.343 1.00 20.13 C ATOM 610 CD1 ILE A 105 4.465 -6.056 -1.544 1.00 11.11 C ATOM 0 H ILE A 105 8.091 -5.092 -0.731 1.00 14.24 H new ATOM 0 HA ILE A 105 6.798 -2.617 -0.924 1.00 44.20 H new ATOM 0 HB ILE A 105 5.988 -5.136 0.605 1.00 63.42 H new ATOM 0 HG12 ILE A 105 5.313 -4.216 -2.216 1.00 73.32 H new ATOM 0 HG13 ILE A 105 6.493 -5.452 -1.826 1.00 73.32 H new ATOM 0 HG21 ILE A 105 3.683 -4.280 0.380 1.00 20.13 H new ATOM 0 HG22 ILE A 105 4.699 -3.175 1.335 1.00 20.13 H new ATOM 0 HG23 ILE A 105 4.310 -2.787 -0.357 1.00 20.13 H new ATOM 0 HD11 ILE A 105 4.385 -6.452 -2.556 1.00 11.11 H new ATOM 0 HD12 ILE A 105 4.712 -6.865 -0.856 1.00 11.11 H new ATOM 0 HD13 ILE A 105 3.514 -5.610 -1.252 1.00 11.11 H new ATOM 622 N ASP A 106 7.839 -3.472 2.101 1.00 25.43 N ATOM 623 CA ASP A 106 8.096 -2.971 3.440 1.00 30.40 C ATOM 624 C ASP A 106 9.071 -1.831 3.375 1.00 12.21 C ATOM 625 O ASP A 106 8.833 -0.771 3.957 1.00 4.01 O ATOM 626 CB ASP A 106 8.640 -4.059 4.367 1.00 13.23 C ATOM 627 CG ASP A 106 8.896 -3.527 5.762 1.00 32.51 C ATOM 628 OD1 ASP A 106 7.929 -3.358 6.525 1.00 11.24 O ATOM 629 OD2 ASP A 106 10.058 -3.276 6.123 1.00 50.13 O ATOM 0 H ASP A 106 8.180 -4.418 1.930 1.00 25.43 H new ATOM 0 HA ASP A 106 7.146 -2.630 3.852 1.00 30.40 H new ATOM 0 HB2 ASP A 106 7.930 -4.884 4.416 1.00 13.23 H new ATOM 0 HB3 ASP A 106 9.566 -4.460 3.954 1.00 13.23 H new ATOM 634 N ALA A 107 10.153 -2.049 2.632 1.00 54.03 N ATOM 635 CA ALA A 107 11.177 -1.043 2.427 1.00 40.04 C ATOM 636 C ALA A 107 10.570 0.227 1.828 1.00 34.10 C ATOM 637 O ALA A 107 10.871 1.340 2.278 1.00 33.43 O ATOM 638 CB ALA A 107 12.268 -1.594 1.532 1.00 5.45 C ATOM 0 H ALA A 107 10.339 -2.932 2.157 1.00 54.03 H new ATOM 0 HA ALA A 107 11.615 -0.783 3.390 1.00 40.04 H new ATOM 0 HB1 ALA A 107 13.034 -0.833 1.382 1.00 5.45 H new ATOM 0 HB2 ALA A 107 12.714 -2.471 2.000 1.00 5.45 H new ATOM 0 HB3 ALA A 107 11.842 -1.874 0.569 1.00 5.45 H new ATOM 644 N TYR A 108 9.695 0.038 0.839 1.00 41.43 N ATOM 645 CA TYR A 108 8.964 1.118 0.189 1.00 24.30 C ATOM 646 C TYR A 108 8.225 1.942 1.214 1.00 65.30 C ATOM 647 O TYR A 108 8.508 3.108 1.371 1.00 53.43 O ATOM 648 CB TYR A 108 7.976 0.547 -0.847 1.00 34.43 C ATOM 649 CG TYR A 108 7.059 1.570 -1.518 1.00 52.04 C ATOM 650 CD1 TYR A 108 5.749 1.753 -1.087 1.00 74.15 C ATOM 651 CD2 TYR A 108 7.499 2.332 -2.578 1.00 64.53 C ATOM 652 CE1 TYR A 108 4.914 2.667 -1.703 1.00 11.11 C ATOM 653 CE2 TYR A 108 6.677 3.251 -3.199 1.00 33.32 C ATOM 654 CZ TYR A 108 5.384 3.412 -2.759 1.00 41.13 C ATOM 655 OH TYR A 108 4.558 4.323 -3.381 1.00 34.13 O ATOM 0 H TYR A 108 9.474 -0.884 0.464 1.00 41.43 H new ATOM 0 HA TYR A 108 9.679 1.760 -0.326 1.00 24.30 H new ATOM 0 HB2 TYR A 108 8.546 0.033 -1.621 1.00 34.43 H new ATOM 0 HB3 TYR A 108 7.356 -0.203 -0.356 1.00 34.43 H new ATOM 0 HD1 TYR A 108 5.378 1.171 -0.257 1.00 74.15 H new ATOM 0 HD2 TYR A 108 8.512 2.207 -2.932 1.00 64.53 H new ATOM 0 HE1 TYR A 108 3.899 2.795 -1.357 1.00 11.11 H new ATOM 0 HE2 TYR A 108 7.047 3.840 -4.025 1.00 33.32 H new ATOM 0 HH TYR A 108 5.095 4.927 -3.935 1.00 34.13 H new ATOM 665 N HIS A 109 7.336 1.309 1.960 1.00 63.23 N ATOM 666 CA HIS A 109 6.533 2.027 2.942 1.00 24.34 C ATOM 667 C HIS A 109 7.342 2.571 4.104 1.00 55.10 C ATOM 668 O HIS A 109 6.908 3.478 4.799 1.00 54.35 O ATOM 669 CB HIS A 109 5.335 1.218 3.426 1.00 32.11 C ATOM 670 CG HIS A 109 4.256 1.126 2.401 1.00 14.32 C ATOM 671 ND1 HIS A 109 3.399 2.166 2.108 1.00 40.34 N ATOM 672 CD2 HIS A 109 3.935 0.127 1.549 1.00 63.13 C ATOM 673 CE1 HIS A 109 2.611 1.786 1.111 1.00 23.12 C ATOM 674 NE2 HIS A 109 2.890 0.547 0.728 1.00 55.44 N ATOM 0 H HIS A 109 7.151 0.307 1.908 1.00 63.23 H new ATOM 0 HA HIS A 109 6.144 2.894 2.408 1.00 24.34 H new ATOM 0 HB2 HIS A 109 5.663 0.214 3.694 1.00 32.11 H new ATOM 0 HB3 HIS A 109 4.934 1.675 4.331 1.00 32.11 H new ATOM 0 HD2 HIS A 109 4.412 -0.841 1.511 1.00 63.13 H new ATOM 0 HE1 HIS A 109 1.843 2.404 0.669 1.00 23.12 H new ATOM 0 HE2 HIS A 109 2.435 0.013 -0.013 1.00 55.44 H new ATOM 682 N ALA A 110 8.513 2.023 4.306 1.00 0.50 N ATOM 683 CA ALA A 110 9.399 2.497 5.337 1.00 14.02 C ATOM 684 C ALA A 110 10.219 3.694 4.859 1.00 45.21 C ATOM 685 O ALA A 110 10.605 4.539 5.657 1.00 53.12 O ATOM 686 CB ALA A 110 10.318 1.381 5.792 1.00 1.33 C ATOM 0 H ALA A 110 8.877 1.240 3.763 1.00 0.50 H new ATOM 0 HA ALA A 110 8.789 2.823 6.179 1.00 14.02 H new ATOM 0 HB1 ALA A 110 10.983 1.752 6.572 1.00 1.33 H new ATOM 0 HB2 ALA A 110 9.723 0.557 6.185 1.00 1.33 H new ATOM 0 HB3 ALA A 110 10.910 1.030 4.947 1.00 1.33 H new ATOM 692 N ALA A 111 10.459 3.785 3.558 1.00 1.34 N ATOM 693 CA ALA A 111 11.303 4.845 3.018 1.00 40.01 C ATOM 694 C ALA A 111 10.453 5.957 2.501 1.00 61.42 C ATOM 695 O ALA A 111 10.848 7.123 2.465 1.00 65.22 O ATOM 696 CB ALA A 111 12.116 4.309 1.861 1.00 14.03 C ATOM 0 H ALA A 111 10.084 3.143 2.860 1.00 1.34 H new ATOM 0 HA ALA A 111 11.957 5.205 3.812 1.00 40.01 H new ATOM 0 HB1 ALA A 111 12.745 5.103 1.460 1.00 14.03 H new ATOM 0 HB2 ALA A 111 12.744 3.488 2.207 1.00 14.03 H new ATOM 0 HB3 ALA A 111 11.445 3.949 1.081 1.00 14.03 H new ATOM 702 N THR A 112 9.315 5.580 2.087 1.00 13.32 N ATOM 703 CA THR A 112 8.404 6.395 1.437 1.00 65.53 C ATOM 704 C THR A 112 7.022 6.265 2.114 1.00 31.32 C ATOM 705 O THR A 112 6.296 5.297 1.860 1.00 52.52 O ATOM 706 CB THR A 112 8.407 5.967 -0.049 1.00 11.52 C ATOM 707 OG1 THR A 112 9.667 6.324 -0.651 1.00 51.30 O ATOM 708 CG2 THR A 112 7.288 6.562 -0.809 1.00 41.43 C ATOM 709 OXT THR A 112 6.680 7.137 2.943 1.00 36.56 O ATOM 0 H THR A 112 8.980 4.624 2.206 1.00 13.32 H new ATOM 0 HA THR A 112 8.665 7.452 1.496 1.00 65.53 H new ATOM 0 HB THR A 112 8.273 4.886 -0.083 1.00 11.52 H new ATOM 0 HG1 THR A 112 9.990 5.579 -1.200 1.00 51.30 H new ATOM 0 HG21 THR A 112 7.336 6.230 -1.846 1.00 41.43 H new ATOM 0 HG22 THR A 112 6.342 6.246 -0.370 1.00 41.43 H new ATOM 0 HG23 THR A 112 7.360 7.649 -0.772 1.00 41.43 H new