USER MOD reduce.3.24.130724 H: found=0, std=0, add=401, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 400 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 92 THR OG1 : rot -169:sc= 0.865 USER MOD Set 1.2: A 98 THR OG1 : rot -130:sc= 0.742 USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 66 THR OG1 : rot -170:sc= -0.0398 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= -0.167 X(o=-0.17,f=-0.0095) USER MOD Single : A 69 MET CE :methyl 165:sc= -0.185 (180deg=-0.528) USER MOD Single : A 72 THR OG1 : rot 75:sc= 0.81 USER MOD Single : A 74 GLN : amide:sc= 0.744 K(o=0.74,f=-0.2) USER MOD Single : A 75 ASN : amide:sc= 0.143 X(o=0.14,f=-0.072) USER MOD Single : A 79 ASN : amide:sc= 0.845 K(o=0.85,f=-0.0084) USER MOD Single : A 81 HIS : no HD1:sc= -1.99 K(o=-2,f=-8.5!) USER MOD Single : A 84 GLN : amide:sc= 0.213 K(o=0.21,f=-5.6!) USER MOD Single : A 87 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 SER OG : rot 9:sc= 1.17 USER MOD Single : A 91 ASN : amide:sc= 1.04 K(o=1,f=0) USER MOD Single : A 94 SER OG : rot -169:sc= 1.31 USER MOD Single : A 102 TYR OH : rot 180:sc=-0.00351 USER MOD Single : A 109 SER OG : rot 34:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 302 N HIS A 63 11.293 1.866 -3.250 1.00 60.13 N ATOM 303 CA HIS A 63 11.960 1.109 -2.204 1.00 2.11 C ATOM 304 C HIS A 63 11.440 -0.338 -2.267 1.00 0.42 C ATOM 305 O HIS A 63 10.234 -0.516 -2.421 1.00 0.41 O ATOM 306 CB HIS A 63 11.660 1.833 -0.884 1.00 61.33 C ATOM 307 CG HIS A 63 12.263 3.221 -0.809 1.00 1.35 C ATOM 308 ND1 HIS A 63 13.396 3.680 -1.451 1.00 53.30 N ATOM 309 CD2 HIS A 63 11.723 4.285 -0.140 1.00 44.51 C ATOM 310 CE1 HIS A 63 13.531 4.985 -1.171 1.00 25.32 C ATOM 311 NE2 HIS A 63 12.553 5.397 -0.346 1.00 50.21 N ATOM 0 HA HIS A 63 13.043 1.052 -2.312 1.00 2.11 H new ATOM 0 HB2 HIS A 63 10.580 1.907 -0.756 1.00 61.33 H new ATOM 0 HB3 HIS A 63 12.039 1.235 -0.056 1.00 61.33 H new ATOM 0 HD2 HIS A 63 10.815 4.271 0.445 1.00 44.51 H new ATOM 0 HE1 HIS A 63 14.317 5.618 -1.556 1.00 25.32 H new ATOM 0 HE2 HIS A 63 12.438 6.330 0.050 1.00 50.21 H new ATOM 319 N PRO A 64 12.276 -1.381 -2.121 1.00 2.14 N ATOM 320 CA PRO A 64 11.857 -2.774 -2.222 1.00 44.40 C ATOM 321 C PRO A 64 10.965 -3.238 -1.078 1.00 42.44 C ATOM 322 O PRO A 64 11.345 -3.160 0.094 1.00 53.11 O ATOM 323 CB PRO A 64 13.148 -3.592 -2.288 1.00 13.11 C ATOM 324 CG PRO A 64 14.119 -2.732 -1.494 1.00 25.11 C ATOM 325 CD PRO A 64 13.705 -1.324 -1.909 1.00 32.13 C ATOM 0 HA PRO A 64 11.235 -2.906 -3.108 1.00 44.40 H new ATOM 0 HB2 PRO A 64 13.026 -4.581 -1.846 1.00 13.11 H new ATOM 0 HB3 PRO A 64 13.483 -3.741 -3.315 1.00 13.11 H new ATOM 0 HG2 PRO A 64 14.018 -2.887 -0.420 1.00 25.11 H new ATOM 0 HG3 PRO A 64 15.157 -2.945 -1.751 1.00 25.11 H new ATOM 0 HD2 PRO A 64 13.957 -0.598 -1.136 1.00 32.13 H new ATOM 0 HD3 PRO A 64 14.223 -1.015 -2.817 1.00 32.13 H new ATOM 333 N VAL A 65 9.819 -3.808 -1.438 1.00 51.02 N ATOM 334 CA VAL A 65 8.829 -4.333 -0.503 1.00 40.13 C ATOM 335 C VAL A 65 8.836 -5.856 -0.540 1.00 61.51 C ATOM 336 O VAL A 65 9.381 -6.482 -1.454 1.00 15.31 O ATOM 337 CB VAL A 65 7.431 -3.758 -0.815 1.00 5.43 C ATOM 338 CG1 VAL A 65 7.486 -2.234 -0.811 1.00 71.12 C ATOM 339 CG2 VAL A 65 6.815 -4.212 -2.145 1.00 63.23 C ATOM 0 H VAL A 65 9.546 -3.921 -2.414 1.00 51.02 H new ATOM 0 HA VAL A 65 9.089 -4.021 0.509 1.00 40.13 H new ATOM 0 HB VAL A 65 6.788 -4.152 -0.028 1.00 5.43 H new ATOM 0 HG11 VAL A 65 6.497 -1.834 -1.032 1.00 71.12 H new ATOM 0 HG12 VAL A 65 7.808 -1.884 0.170 1.00 71.12 H new ATOM 0 HG13 VAL A 65 8.192 -1.893 -1.568 1.00 71.12 H new ATOM 0 HG21 VAL A 65 5.835 -3.752 -2.268 1.00 63.23 H new ATOM 0 HG22 VAL A 65 7.463 -3.910 -2.968 1.00 63.23 H new ATOM 0 HG23 VAL A 65 6.709 -5.297 -2.145 1.00 63.23 H new ATOM 349 N THR A 66 8.185 -6.451 0.447 1.00 2.22 N ATOM 350 CA THR A 66 8.021 -7.880 0.626 1.00 20.32 C ATOM 351 C THR A 66 6.518 -8.121 0.714 1.00 63.11 C ATOM 352 O THR A 66 5.761 -7.221 1.092 1.00 73.13 O ATOM 353 CB THR A 66 8.758 -8.348 1.894 1.00 73.03 C ATOM 354 OG1 THR A 66 8.599 -7.423 2.947 1.00 14.14 O ATOM 355 CG2 THR A 66 10.247 -8.548 1.635 1.00 43.10 C ATOM 0 H THR A 66 7.731 -5.915 1.187 1.00 2.22 H new ATOM 0 HA THR A 66 8.449 -8.450 -0.198 1.00 20.32 H new ATOM 0 HB THR A 66 8.314 -9.302 2.178 1.00 73.03 H new ATOM 0 HG1 THR A 66 9.200 -7.660 3.684 1.00 14.14 H new ATOM 0 HG21 THR A 66 10.735 -8.878 2.552 1.00 43.10 H new ATOM 0 HG22 THR A 66 10.383 -9.302 0.860 1.00 43.10 H new ATOM 0 HG23 THR A 66 10.689 -7.607 1.308 1.00 43.10 H new ATOM 363 N THR A 67 6.081 -9.343 0.426 1.00 70.42 N ATOM 364 CA THR A 67 4.673 -9.706 0.463 1.00 61.21 C ATOM 365 C THR A 67 4.068 -9.405 1.842 1.00 43.20 C ATOM 366 O THR A 67 2.934 -8.950 1.908 1.00 0.13 O ATOM 367 CB THR A 67 4.524 -11.171 0.027 1.00 73.51 C ATOM 368 OG1 THR A 67 5.176 -11.353 -1.224 1.00 72.44 O ATOM 369 CG2 THR A 67 3.052 -11.551 -0.142 1.00 60.02 C ATOM 0 H THR A 67 6.698 -10.111 0.160 1.00 70.42 H new ATOM 0 HA THR A 67 4.103 -9.099 -0.240 1.00 61.21 H new ATOM 0 HB THR A 67 4.968 -11.801 0.798 1.00 73.51 H new ATOM 0 HG1 THR A 67 5.086 -12.287 -1.507 1.00 72.44 H new ATOM 0 HG21 THR A 67 2.979 -12.594 -0.451 1.00 60.02 H new ATOM 0 HG22 THR A 67 2.530 -11.416 0.805 1.00 60.02 H new ATOM 0 HG23 THR A 67 2.597 -10.915 -0.901 1.00 60.02 H new ATOM 377 N GLN A 68 4.827 -9.584 2.932 1.00 54.32 N ATOM 378 CA GLN A 68 4.344 -9.317 4.287 1.00 63.23 C ATOM 379 C GLN A 68 3.876 -7.865 4.448 1.00 21.32 C ATOM 380 O GLN A 68 2.895 -7.617 5.134 1.00 50.30 O ATOM 381 CB GLN A 68 5.420 -9.699 5.318 1.00 42.53 C ATOM 382 CG GLN A 68 6.706 -8.844 5.216 1.00 14.14 C ATOM 383 CD GLN A 68 8.024 -9.619 5.232 1.00 73.15 C ATOM 384 OE1 GLN A 68 8.998 -9.197 5.841 1.00 64.43 O ATOM 385 NE2 GLN A 68 8.116 -10.738 4.524 1.00 5.54 N ATOM 0 H GLN A 68 5.790 -9.917 2.896 1.00 54.32 H new ATOM 0 HA GLN A 68 3.469 -9.940 4.469 1.00 63.23 H new ATOM 0 HB2 GLN A 68 5.004 -9.596 6.320 1.00 42.53 H new ATOM 0 HB3 GLN A 68 5.680 -10.749 5.187 1.00 42.53 H new ATOM 0 HG2 GLN A 68 6.660 -8.261 4.296 1.00 14.14 H new ATOM 0 HG3 GLN A 68 6.714 -8.134 6.043 1.00 14.14 H new ATOM 0 HE21 GLN A 68 7.304 -11.089 4.017 1.00 5.54 H new ATOM 0 HE22 GLN A 68 8.999 -11.247 4.487 1.00 5.54 H new ATOM 394 N MET A 69 4.542 -6.891 3.817 1.00 31.32 N ATOM 395 CA MET A 69 4.119 -5.504 3.937 1.00 4.41 C ATOM 396 C MET A 69 2.749 -5.332 3.267 1.00 74.20 C ATOM 397 O MET A 69 1.941 -4.515 3.712 1.00 52.22 O ATOM 398 CB MET A 69 5.179 -4.581 3.318 1.00 4.51 C ATOM 399 CG MET A 69 6.470 -4.535 4.140 1.00 63.33 C ATOM 400 SD MET A 69 7.820 -3.611 3.351 1.00 44.14 S ATOM 401 CE MET A 69 7.258 -1.892 3.458 1.00 24.43 C ATOM 0 H MET A 69 5.362 -7.040 3.229 1.00 31.32 H new ATOM 0 HA MET A 69 4.018 -5.230 4.987 1.00 4.41 H new ATOM 0 HB2 MET A 69 5.407 -4.922 2.308 1.00 4.51 H new ATOM 0 HB3 MET A 69 4.772 -3.574 3.230 1.00 4.51 H new ATOM 0 HG2 MET A 69 6.255 -4.086 5.109 1.00 63.33 H new ATOM 0 HG3 MET A 69 6.804 -5.555 4.329 1.00 63.33 H new ATOM 0 HE1 MET A 69 8.095 -1.223 3.259 1.00 24.43 H new ATOM 0 HE2 MET A 69 6.472 -1.720 2.722 1.00 24.43 H new ATOM 0 HE3 MET A 69 6.868 -1.698 4.457 1.00 24.43 H new ATOM 411 N VAL A 70 2.490 -6.088 2.192 1.00 62.02 N ATOM 412 CA VAL A 70 1.240 -6.043 1.450 1.00 41.53 C ATOM 413 C VAL A 70 0.108 -6.549 2.332 1.00 35.24 C ATOM 414 O VAL A 70 -0.881 -5.837 2.497 1.00 64.13 O ATOM 415 CB VAL A 70 1.323 -6.803 0.108 1.00 32.42 C ATOM 416 CG1 VAL A 70 0.073 -6.581 -0.744 1.00 55.43 C ATOM 417 CG2 VAL A 70 2.571 -6.445 -0.709 1.00 2.14 C ATOM 0 H VAL A 70 3.160 -6.757 1.813 1.00 62.02 H new ATOM 0 HA VAL A 70 1.035 -5.006 1.182 1.00 41.53 H new ATOM 0 HB VAL A 70 1.393 -7.857 0.376 1.00 32.42 H new ATOM 0 HG11 VAL A 70 0.168 -7.131 -1.680 1.00 55.43 H new ATOM 0 HG12 VAL A 70 -0.804 -6.935 -0.202 1.00 55.43 H new ATOM 0 HG13 VAL A 70 -0.038 -5.518 -0.958 1.00 55.43 H new ATOM 0 HG21 VAL A 70 2.571 -7.012 -1.640 1.00 2.14 H new ATOM 0 HG22 VAL A 70 2.565 -5.378 -0.933 1.00 2.14 H new ATOM 0 HG23 VAL A 70 3.464 -6.690 -0.135 1.00 2.14 H new ATOM 427 N GLU A 71 0.238 -7.748 2.904 1.00 72.15 N ATOM 428 CA GLU A 71 -0.792 -8.313 3.770 1.00 73.25 C ATOM 429 C GLU A 71 -1.005 -7.395 4.967 1.00 74.24 C ATOM 430 O GLU A 71 -2.159 -7.167 5.308 1.00 33.33 O ATOM 431 CB GLU A 71 -0.565 -9.787 4.177 1.00 42.31 C ATOM 432 CG GLU A 71 0.898 -10.186 4.258 1.00 22.20 C ATOM 433 CD GLU A 71 1.166 -11.636 4.669 1.00 41.44 C ATOM 434 OE1 GLU A 71 0.584 -12.565 4.056 1.00 51.24 O ATOM 435 OE2 GLU A 71 2.076 -11.879 5.487 1.00 12.32 O ATOM 0 H GLU A 71 1.054 -8.348 2.780 1.00 72.15 H new ATOM 0 HA GLU A 71 -1.710 -8.360 3.183 1.00 73.25 H new ATOM 0 HB2 GLU A 71 -1.033 -9.962 5.146 1.00 42.31 H new ATOM 0 HB3 GLU A 71 -1.068 -10.434 3.458 1.00 42.31 H new ATOM 0 HG2 GLU A 71 1.358 -10.012 3.285 1.00 22.20 H new ATOM 0 HG3 GLU A 71 1.397 -9.527 4.969 1.00 22.20 H new ATOM 442 N THR A 72 0.037 -6.820 5.581 1.00 3.05 N ATOM 443 CA THR A 72 -0.156 -5.920 6.722 1.00 2.43 C ATOM 444 C THR A 72 -1.091 -4.788 6.298 1.00 43.13 C ATOM 445 O THR A 72 -2.154 -4.629 6.897 1.00 21.14 O ATOM 446 CB THR A 72 1.182 -5.408 7.261 1.00 61.51 C ATOM 447 OG1 THR A 72 2.007 -6.495 7.628 1.00 75.10 O ATOM 448 CG2 THR A 72 1.000 -4.534 8.509 1.00 72.34 C ATOM 0 H THR A 72 1.010 -6.960 5.310 1.00 3.05 H new ATOM 0 HA THR A 72 -0.618 -6.461 7.548 1.00 2.43 H new ATOM 0 HB THR A 72 1.634 -4.818 6.464 1.00 61.51 H new ATOM 0 HG1 THR A 72 2.362 -6.923 6.821 1.00 75.10 H new ATOM 0 HG21 THR A 72 1.974 -4.192 8.859 1.00 72.34 H new ATOM 0 HG22 THR A 72 0.380 -3.672 8.262 1.00 72.34 H new ATOM 0 HG23 THR A 72 0.517 -5.116 9.294 1.00 72.34 H new ATOM 456 N VAL A 73 -0.743 -4.032 5.250 1.00 73.13 N ATOM 457 CA VAL A 73 -1.615 -2.959 4.792 1.00 30.30 C ATOM 458 C VAL A 73 -2.999 -3.515 4.494 1.00 61.40 C ATOM 459 O VAL A 73 -3.965 -2.961 4.986 1.00 51.40 O ATOM 460 CB VAL A 73 -1.070 -2.286 3.530 1.00 55.24 C ATOM 461 CG1 VAL A 73 -2.107 -1.363 2.878 1.00 60.25 C ATOM 462 CG2 VAL A 73 0.142 -1.435 3.848 1.00 2.34 C ATOM 0 H VAL A 73 0.119 -4.144 4.717 1.00 73.13 H new ATOM 0 HA VAL A 73 -1.665 -2.214 5.586 1.00 30.30 H new ATOM 0 HB VAL A 73 -0.810 -3.096 2.848 1.00 55.24 H new ATOM 0 HG11 VAL A 73 -1.678 -0.906 1.986 1.00 60.25 H new ATOM 0 HG12 VAL A 73 -2.987 -1.943 2.601 1.00 60.25 H new ATOM 0 HG13 VAL A 73 -2.394 -0.583 3.583 1.00 60.25 H new ATOM 0 HG21 VAL A 73 0.509 -0.969 2.934 1.00 2.34 H new ATOM 0 HG22 VAL A 73 -0.134 -0.661 4.564 1.00 2.34 H new ATOM 0 HG23 VAL A 73 0.925 -2.062 4.275 1.00 2.34 H new ATOM 472 N GLN A 74 -3.107 -4.584 3.710 1.00 54.41 N ATOM 473 CA GLN A 74 -4.392 -5.174 3.342 1.00 10.42 C ATOM 474 C GLN A 74 -5.276 -5.470 4.554 1.00 55.13 C ATOM 475 O GLN A 74 -6.467 -5.172 4.516 1.00 52.52 O ATOM 476 CB GLN A 74 -4.151 -6.423 2.492 1.00 13.51 C ATOM 477 CG GLN A 74 -5.422 -7.049 1.890 1.00 42.33 C ATOM 478 CD GLN A 74 -5.996 -6.288 0.694 1.00 55.02 C ATOM 479 OE1 GLN A 74 -5.924 -6.766 -0.437 1.00 23.23 O ATOM 480 NE2 GLN A 74 -6.607 -5.126 0.888 1.00 22.31 N ATOM 0 H GLN A 74 -2.303 -5.068 3.310 1.00 54.41 H new ATOM 0 HA GLN A 74 -4.945 -4.443 2.752 1.00 10.42 H new ATOM 0 HB2 GLN A 74 -3.470 -6.167 1.681 1.00 13.51 H new ATOM 0 HB3 GLN A 74 -3.650 -7.172 3.105 1.00 13.51 H new ATOM 0 HG2 GLN A 74 -5.198 -8.070 1.582 1.00 42.33 H new ATOM 0 HG3 GLN A 74 -6.185 -7.110 2.666 1.00 42.33 H new ATOM 0 HE21 GLN A 74 -6.666 -4.731 1.827 1.00 22.31 H new ATOM 0 HE22 GLN A 74 -7.018 -4.628 0.098 1.00 22.31 H new ATOM 489 N ASN A 75 -4.706 -6.038 5.615 1.00 72.02 N ATOM 490 CA ASN A 75 -5.420 -6.370 6.840 1.00 31.00 C ATOM 491 C ASN A 75 -5.959 -5.107 7.498 1.00 14.22 C ATOM 492 O ASN A 75 -7.078 -5.098 8.006 1.00 2.34 O ATOM 493 CB ASN A 75 -4.476 -7.023 7.862 1.00 53.31 C ATOM 494 CG ASN A 75 -4.224 -8.498 7.634 1.00 21.33 C ATOM 495 OD1 ASN A 75 -5.094 -9.327 7.891 1.00 23.23 O ATOM 496 ND2 ASN A 75 -3.016 -8.859 7.254 1.00 62.43 N ATOM 0 H ASN A 75 -3.716 -6.284 5.645 1.00 72.02 H new ATOM 0 HA ASN A 75 -6.227 -7.050 6.565 1.00 31.00 H new ATOM 0 HB2 ASN A 75 -3.521 -6.497 7.843 1.00 53.31 H new ATOM 0 HB3 ASN A 75 -4.893 -6.889 8.860 1.00 53.31 H new ATOM 0 HD21 ASN A 75 -2.783 -9.848 7.167 1.00 62.43 H new ATOM 0 HD22 ASN A 75 -2.313 -8.149 7.047 1.00 62.43 H new ATOM 503 N LEU A 76 -5.146 -4.048 7.531 1.00 55.10 N ATOM 504 CA LEU A 76 -5.517 -2.782 8.152 1.00 45.44 C ATOM 505 C LEU A 76 -6.279 -1.855 7.202 1.00 23.24 C ATOM 506 O LEU A 76 -6.846 -0.858 7.654 1.00 25.41 O ATOM 507 CB LEU A 76 -4.263 -2.088 8.705 1.00 64.15 C ATOM 508 CG LEU A 76 -3.363 -2.973 9.601 1.00 11.23 C ATOM 509 CD1 LEU A 76 -2.284 -2.118 10.265 1.00 24.23 C ATOM 510 CD2 LEU A 76 -4.129 -3.792 10.649 1.00 5.12 C ATOM 0 H LEU A 76 -4.210 -4.048 7.126 1.00 55.10 H new ATOM 0 HA LEU A 76 -6.200 -3.008 8.971 1.00 45.44 H new ATOM 0 HB2 LEU A 76 -3.669 -1.724 7.867 1.00 64.15 H new ATOM 0 HB3 LEU A 76 -4.573 -1.215 9.279 1.00 64.15 H new ATOM 0 HG LEU A 76 -2.903 -3.707 8.940 1.00 11.23 H new ATOM 0 HD11 LEU A 76 -1.655 -2.749 10.894 1.00 24.23 H new ATOM 0 HD12 LEU A 76 -1.671 -1.645 9.498 1.00 24.23 H new ATOM 0 HD13 LEU A 76 -2.755 -1.349 10.878 1.00 24.23 H new ATOM 0 HD21 LEU A 76 -3.425 -4.384 11.234 1.00 5.12 H new ATOM 0 HD22 LEU A 76 -4.674 -3.118 11.310 1.00 5.12 H new ATOM 0 HD23 LEU A 76 -4.833 -4.457 10.148 1.00 5.12 H new ATOM 522 N ALA A 77 -6.326 -2.175 5.913 1.00 73.33 N ATOM 523 CA ALA A 77 -6.983 -1.441 4.853 1.00 15.41 C ATOM 524 C ALA A 77 -7.726 -2.438 3.952 1.00 12.21 C ATOM 525 O ALA A 77 -7.346 -2.650 2.792 1.00 72.53 O ATOM 526 CB ALA A 77 -5.960 -0.584 4.097 1.00 70.33 C ATOM 0 H ALA A 77 -5.870 -3.018 5.563 1.00 73.33 H new ATOM 0 HA ALA A 77 -7.722 -0.748 5.256 1.00 15.41 H new ATOM 0 HB1 ALA A 77 -6.463 -0.035 3.301 1.00 70.33 H new ATOM 0 HB2 ALA A 77 -5.495 0.121 4.787 1.00 70.33 H new ATOM 0 HB3 ALA A 77 -5.194 -1.228 3.666 1.00 70.33 H new ATOM 532 N PRO A 78 -8.822 -3.039 4.448 1.00 22.24 N ATOM 533 CA PRO A 78 -9.637 -4.004 3.711 1.00 3.44 C ATOM 534 C PRO A 78 -10.401 -3.362 2.541 1.00 1.04 C ATOM 535 O PRO A 78 -11.197 -4.035 1.885 1.00 71.25 O ATOM 536 CB PRO A 78 -10.567 -4.630 4.753 1.00 62.24 C ATOM 537 CG PRO A 78 -10.750 -3.498 5.758 1.00 61.31 C ATOM 538 CD PRO A 78 -9.367 -2.861 5.789 1.00 32.34 C ATOM 0 HA PRO A 78 -9.017 -4.761 3.231 1.00 3.44 H new ATOM 0 HB2 PRO A 78 -11.516 -4.941 4.315 1.00 62.24 H new ATOM 0 HB3 PRO A 78 -10.124 -5.513 5.213 1.00 62.24 H new ATOM 0 HG2 PRO A 78 -11.516 -2.791 5.439 1.00 61.31 H new ATOM 0 HG3 PRO A 78 -11.048 -3.869 6.738 1.00 61.31 H new ATOM 0 HD2 PRO A 78 -9.428 -1.804 6.050 1.00 32.34 H new ATOM 0 HD3 PRO A 78 -8.733 -3.338 6.536 1.00 32.34 H new ATOM 546 N ASN A 79 -10.247 -2.051 2.323 1.00 53.42 N ATOM 547 CA ASN A 79 -10.890 -1.289 1.258 1.00 72.34 C ATOM 548 C ASN A 79 -9.904 -0.919 0.135 1.00 13.33 C ATOM 549 O ASN A 79 -10.196 -0.041 -0.682 1.00 72.13 O ATOM 550 CB ASN A 79 -11.591 -0.067 1.865 1.00 22.12 C ATOM 551 CG ASN A 79 -12.890 0.215 1.132 1.00 53.31 C ATOM 552 OD1 ASN A 79 -13.966 0.087 1.705 1.00 71.44 O ATOM 553 ND2 ASN A 79 -12.841 0.574 -0.131 1.00 30.03 N ATOM 0 H ASN A 79 -9.646 -1.473 2.910 1.00 53.42 H new ATOM 0 HA ASN A 79 -11.645 -1.912 0.779 1.00 72.34 H new ATOM 0 HB2 ASN A 79 -11.793 -0.243 2.922 1.00 22.12 H new ATOM 0 HB3 ASN A 79 -10.936 0.803 1.806 1.00 22.12 H new ATOM 0 HD21 ASN A 79 -13.704 0.749 -0.645 1.00 30.03 H new ATOM 0 HD22 ASN A 79 -11.940 0.677 -0.597 1.00 30.03 H new ATOM 560 N LEU A 80 -8.713 -1.526 0.116 1.00 72.13 N ATOM 561 CA LEU A 80 -7.679 -1.296 -0.897 1.00 73.51 C ATOM 562 C LEU A 80 -7.466 -2.579 -1.700 1.00 13.12 C ATOM 563 O LEU A 80 -7.785 -3.674 -1.222 1.00 22.13 O ATOM 564 CB LEU A 80 -6.358 -0.858 -0.237 1.00 0.13 C ATOM 565 CG LEU A 80 -6.359 0.569 0.350 1.00 42.33 C ATOM 566 CD1 LEU A 80 -4.962 0.888 0.893 1.00 13.41 C ATOM 567 CD2 LEU A 80 -6.749 1.644 -0.675 1.00 44.42 C ATOM 0 H LEU A 80 -8.435 -2.208 0.822 1.00 72.13 H new ATOM 0 HA LEU A 80 -8.006 -0.498 -1.563 1.00 73.51 H new ATOM 0 HB2 LEU A 80 -6.118 -1.561 0.560 1.00 0.13 H new ATOM 0 HB3 LEU A 80 -5.560 -0.929 -0.976 1.00 0.13 H new ATOM 0 HG LEU A 80 -7.109 0.588 1.140 1.00 42.33 H new ATOM 0 HD11 LEU A 80 -4.955 1.895 1.310 1.00 13.41 H new ATOM 0 HD12 LEU A 80 -4.702 0.171 1.672 1.00 13.41 H new ATOM 0 HD13 LEU A 80 -4.234 0.825 0.084 1.00 13.41 H new ATOM 0 HD21 LEU A 80 -6.730 2.624 -0.199 1.00 44.42 H new ATOM 0 HD22 LEU A 80 -6.042 1.630 -1.504 1.00 44.42 H new ATOM 0 HD23 LEU A 80 -7.752 1.442 -1.050 1.00 44.42 H new ATOM 579 N HIS A 81 -6.934 -2.458 -2.916 1.00 64.23 N ATOM 580 CA HIS A 81 -6.652 -3.581 -3.802 1.00 61.33 C ATOM 581 C HIS A 81 -5.268 -4.141 -3.444 1.00 4.12 C ATOM 582 O HIS A 81 -4.379 -3.353 -3.103 1.00 70.55 O ATOM 583 CB HIS A 81 -6.656 -3.066 -5.239 1.00 74.53 C ATOM 584 CG HIS A 81 -6.637 -4.133 -6.286 1.00 64.24 C ATOM 585 ND1 HIS A 81 -5.485 -4.718 -6.795 1.00 54.12 N ATOM 586 CD2 HIS A 81 -7.731 -4.698 -6.865 1.00 4.44 C ATOM 587 CE1 HIS A 81 -5.910 -5.612 -7.705 1.00 62.04 C ATOM 588 NE2 HIS A 81 -7.248 -5.618 -7.768 1.00 0.25 N ATOM 0 H HIS A 81 -6.682 -1.555 -3.319 1.00 64.23 H new ATOM 0 HA HIS A 81 -7.399 -4.368 -3.696 1.00 61.33 H new ATOM 0 HB2 HIS A 81 -7.541 -2.447 -5.386 1.00 74.53 H new ATOM 0 HB3 HIS A 81 -5.789 -2.421 -5.382 1.00 74.53 H new ATOM 0 HD2 HIS A 81 -8.766 -4.471 -6.658 1.00 4.44 H new ATOM 0 HE1 HIS A 81 -5.263 -6.238 -8.302 1.00 62.04 H new ATOM 0 HE2 HIS A 81 -7.813 -6.205 -8.381 1.00 0.25 H new ATOM 596 N PRO A 82 -5.026 -5.457 -3.542 1.00 53.31 N ATOM 597 CA PRO A 82 -3.737 -6.055 -3.203 1.00 73.43 C ATOM 598 C PRO A 82 -2.592 -5.561 -4.087 1.00 33.33 C ATOM 599 O PRO A 82 -1.443 -5.494 -3.640 1.00 40.20 O ATOM 600 CB PRO A 82 -3.940 -7.569 -3.302 1.00 41.24 C ATOM 601 CG PRO A 82 -5.155 -7.726 -4.215 1.00 61.23 C ATOM 602 CD PRO A 82 -5.978 -6.473 -3.948 1.00 21.24 C ATOM 0 HA PRO A 82 -3.432 -5.761 -2.199 1.00 73.43 H new ATOM 0 HB2 PRO A 82 -3.062 -8.062 -3.719 1.00 41.24 H new ATOM 0 HB3 PRO A 82 -4.118 -8.012 -2.322 1.00 41.24 H new ATOM 0 HG2 PRO A 82 -4.861 -7.795 -5.262 1.00 61.23 H new ATOM 0 HG3 PRO A 82 -5.717 -8.630 -3.981 1.00 61.23 H new ATOM 0 HD2 PRO A 82 -6.523 -6.165 -4.840 1.00 21.24 H new ATOM 0 HD3 PRO A 82 -6.718 -6.650 -3.168 1.00 21.24 H new ATOM 610 N GLU A 83 -2.885 -5.201 -5.335 1.00 5.34 N ATOM 611 CA GLU A 83 -1.880 -4.731 -6.272 1.00 33.34 C ATOM 612 C GLU A 83 -1.496 -3.281 -5.979 1.00 23.40 C ATOM 613 O GLU A 83 -0.309 -2.947 -5.971 1.00 2.12 O ATOM 614 CB GLU A 83 -2.420 -4.921 -7.702 1.00 43.21 C ATOM 615 CG GLU A 83 -1.480 -5.651 -8.656 1.00 52.32 C ATOM 616 CD GLU A 83 -1.353 -7.121 -8.263 1.00 61.15 C ATOM 617 OE1 GLU A 83 -2.223 -7.933 -8.662 1.00 52.34 O ATOM 618 OE2 GLU A 83 -0.451 -7.460 -7.458 1.00 1.52 O ATOM 0 H GLU A 83 -3.829 -5.229 -5.721 1.00 5.34 H new ATOM 0 HA GLU A 83 -0.964 -5.312 -6.166 1.00 33.34 H new ATOM 0 HB2 GLU A 83 -3.359 -5.472 -7.649 1.00 43.21 H new ATOM 0 HB3 GLU A 83 -2.649 -3.941 -8.121 1.00 43.21 H new ATOM 0 HG2 GLU A 83 -1.855 -5.573 -9.676 1.00 52.32 H new ATOM 0 HG3 GLU A 83 -0.498 -5.178 -8.640 1.00 52.32 H new ATOM 625 N GLN A 84 -2.480 -2.416 -5.694 1.00 52.43 N ATOM 626 CA GLN A 84 -2.204 -1.012 -5.389 1.00 62.52 C ATOM 627 C GLN A 84 -1.267 -0.911 -4.187 1.00 34.42 C ATOM 628 O GLN A 84 -0.329 -0.113 -4.185 1.00 60.01 O ATOM 629 CB GLN A 84 -3.491 -0.254 -5.038 1.00 72.52 C ATOM 630 CG GLN A 84 -4.474 -0.074 -6.184 1.00 4.40 C ATOM 631 CD GLN A 84 -5.754 0.595 -5.697 1.00 35.53 C ATOM 632 OE1 GLN A 84 -6.755 -0.055 -5.423 1.00 1.43 O ATOM 633 NE2 GLN A 84 -5.766 1.901 -5.531 1.00 13.35 N ATOM 0 H GLN A 84 -3.469 -2.666 -5.669 1.00 52.43 H new ATOM 0 HA GLN A 84 -1.749 -0.573 -6.277 1.00 62.52 H new ATOM 0 HB2 GLN A 84 -3.995 -0.783 -4.229 1.00 72.52 H new ATOM 0 HB3 GLN A 84 -3.220 0.730 -4.656 1.00 72.52 H new ATOM 0 HG2 GLN A 84 -4.018 0.530 -6.969 1.00 4.40 H new ATOM 0 HG3 GLN A 84 -4.709 -1.043 -6.623 1.00 4.40 H new ATOM 0 HE21 GLN A 84 -4.937 2.451 -5.756 1.00 13.35 H new ATOM 0 HE22 GLN A 84 -6.604 2.362 -5.177 1.00 13.35 H new ATOM 642 N ILE A 85 -1.521 -1.733 -3.162 1.00 30.32 N ATOM 643 CA ILE A 85 -0.762 -1.774 -1.926 1.00 74.43 C ATOM 644 C ILE A 85 0.725 -1.884 -2.240 1.00 62.10 C ATOM 645 O ILE A 85 1.470 -0.985 -1.852 1.00 43.21 O ATOM 646 CB ILE A 85 -1.301 -2.890 -1.026 1.00 54.44 C ATOM 647 CG1 ILE A 85 -2.698 -2.520 -0.500 1.00 4.12 C ATOM 648 CG2 ILE A 85 -0.350 -3.120 0.147 1.00 3.54 C ATOM 649 CD1 ILE A 85 -3.408 -3.739 0.080 1.00 23.34 C ATOM 0 H ILE A 85 -2.287 -2.406 -3.180 1.00 30.32 H new ATOM 0 HA ILE A 85 -0.883 -0.849 -1.363 1.00 74.43 H new ATOM 0 HB ILE A 85 -1.375 -3.807 -1.611 1.00 54.44 H new ATOM 0 HG12 ILE A 85 -2.609 -1.749 0.265 1.00 4.12 H new ATOM 0 HG13 ILE A 85 -3.295 -2.099 -1.309 1.00 4.12 H new ATOM 0 HG21 ILE A 85 -0.741 -3.915 0.782 1.00 3.54 H new ATOM 0 HG22 ILE A 85 0.631 -3.407 -0.231 1.00 3.54 H new ATOM 0 HG23 ILE A 85 -0.261 -2.202 0.728 1.00 3.54 H new ATOM 0 HD11 ILE A 85 -4.393 -3.447 0.444 1.00 23.34 H new ATOM 0 HD12 ILE A 85 -3.518 -4.499 -0.694 1.00 23.34 H new ATOM 0 HD13 ILE A 85 -2.821 -4.143 0.905 1.00 23.34 H new ATOM 661 N ARG A 86 1.153 -2.933 -2.957 1.00 1.11 N ATOM 662 CA ARG A 86 2.553 -3.127 -3.335 1.00 70.10 C ATOM 663 C ARG A 86 3.175 -1.827 -3.858 1.00 22.52 C ATOM 664 O ARG A 86 4.242 -1.414 -3.403 1.00 51.34 O ATOM 665 CB ARG A 86 2.652 -4.297 -4.339 1.00 0.41 C ATOM 666 CG ARG A 86 4.011 -4.381 -5.057 1.00 25.21 C ATOM 667 CD ARG A 86 4.011 -3.727 -6.449 1.00 20.31 C ATOM 668 NE ARG A 86 5.261 -2.993 -6.710 1.00 42.02 N ATOM 669 CZ ARG A 86 6.375 -3.496 -7.276 1.00 3.02 C ATOM 670 NH1 ARG A 86 6.463 -4.777 -7.622 1.00 62.41 N ATOM 671 NH2 ARG A 86 7.417 -2.708 -7.513 1.00 44.12 N ATOM 0 H ARG A 86 0.533 -3.671 -3.290 1.00 1.11 H new ATOM 0 HA ARG A 86 3.138 -3.395 -2.455 1.00 70.10 H new ATOM 0 HB2 ARG A 86 2.471 -5.233 -3.811 1.00 0.41 H new ATOM 0 HB3 ARG A 86 1.863 -4.193 -5.084 1.00 0.41 H new ATOM 0 HG2 ARG A 86 4.770 -3.901 -4.439 1.00 25.21 H new ATOM 0 HG3 ARG A 86 4.296 -5.428 -5.156 1.00 25.21 H new ATOM 0 HD2 ARG A 86 3.875 -4.494 -7.211 1.00 20.31 H new ATOM 0 HD3 ARG A 86 3.165 -3.044 -6.529 1.00 20.31 H new ATOM 0 HE ARG A 86 5.285 -2.011 -6.436 1.00 42.02 H new ATOM 0 HH11 ARG A 86 5.675 -5.404 -7.460 1.00 62.41 H new ATOM 0 HH12 ARG A 86 7.318 -5.132 -8.049 1.00 62.41 H new ATOM 0 HH21 ARG A 86 7.375 -1.719 -7.266 1.00 44.12 H new ATOM 0 HH22 ARG A 86 8.259 -3.091 -7.942 1.00 44.12 H new ATOM 685 N TYR A 87 2.514 -1.163 -4.802 1.00 1.13 N ATOM 686 CA TYR A 87 3.017 0.079 -5.372 1.00 52.05 C ATOM 687 C TYR A 87 3.162 1.181 -4.325 1.00 54.31 C ATOM 688 O TYR A 87 4.173 1.885 -4.280 1.00 63.30 O ATOM 689 CB TYR A 87 2.071 0.536 -6.478 1.00 11.15 C ATOM 690 CG TYR A 87 2.623 1.663 -7.323 1.00 73.01 C ATOM 691 CD1 TYR A 87 3.838 1.501 -8.022 1.00 5.12 C ATOM 692 CD2 TYR A 87 1.914 2.875 -7.412 1.00 11.14 C ATOM 693 CE1 TYR A 87 4.303 2.524 -8.864 1.00 74.01 C ATOM 694 CE2 TYR A 87 2.382 3.905 -8.244 1.00 70.05 C ATOM 695 CZ TYR A 87 3.557 3.714 -8.999 1.00 73.12 C ATOM 696 OH TYR A 87 3.970 4.683 -9.851 1.00 23.05 O ATOM 0 H TYR A 87 1.622 -1.469 -5.190 1.00 1.13 H new ATOM 0 HA TYR A 87 4.012 -0.113 -5.774 1.00 52.05 H new ATOM 0 HB2 TYR A 87 1.844 -0.313 -7.123 1.00 11.15 H new ATOM 0 HB3 TYR A 87 1.130 0.857 -6.030 1.00 11.15 H new ATOM 0 HD1 TYR A 87 4.409 0.592 -7.910 1.00 5.12 H new ATOM 0 HD2 TYR A 87 1.009 3.013 -6.840 1.00 11.14 H new ATOM 0 HE1 TYR A 87 5.229 2.400 -9.407 1.00 74.01 H new ATOM 0 HE2 TYR A 87 1.844 4.839 -8.305 1.00 70.05 H new ATOM 0 HH TYR A 87 3.341 5.434 -9.822 1.00 23.05 H new ATOM 706 N SER A 88 2.153 1.349 -3.476 1.00 12.33 N ATOM 707 CA SER A 88 2.218 2.384 -2.459 1.00 62.11 C ATOM 708 C SER A 88 3.360 2.103 -1.499 1.00 34.21 C ATOM 709 O SER A 88 4.109 3.013 -1.192 1.00 12.44 O ATOM 710 CB SER A 88 0.873 2.593 -1.784 1.00 61.41 C ATOM 711 OG SER A 88 0.203 1.402 -1.409 1.00 22.34 O ATOM 0 H SER A 88 1.298 0.793 -3.473 1.00 12.33 H new ATOM 0 HA SER A 88 2.442 3.340 -2.932 1.00 62.11 H new ATOM 0 HB2 SER A 88 1.020 3.205 -0.894 1.00 61.41 H new ATOM 0 HB3 SER A 88 0.229 3.159 -2.457 1.00 61.41 H new ATOM 0 HG SER A 88 0.802 0.636 -1.534 1.00 22.34 H new ATOM 717 N LEU A 89 3.543 0.850 -1.081 1.00 42.13 N ATOM 718 CA LEU A 89 4.617 0.448 -0.176 1.00 12.54 C ATOM 719 C LEU A 89 5.972 0.759 -0.800 1.00 43.33 C ATOM 720 O LEU A 89 6.921 1.096 -0.089 1.00 64.53 O ATOM 721 CB LEU A 89 4.507 -1.044 0.106 1.00 11.12 C ATOM 722 CG LEU A 89 3.263 -1.461 0.880 1.00 55.13 C ATOM 723 CD1 LEU A 89 3.136 -2.975 0.789 1.00 3.34 C ATOM 724 CD2 LEU A 89 3.371 -1.016 2.322 1.00 23.04 C ATOM 0 H LEU A 89 2.941 0.077 -1.366 1.00 42.13 H new ATOM 0 HA LEU A 89 4.526 1.002 0.758 1.00 12.54 H new ATOM 0 HB2 LEU A 89 4.523 -1.580 -0.843 1.00 11.12 H new ATOM 0 HB3 LEU A 89 5.388 -1.359 0.666 1.00 11.12 H new ATOM 0 HG LEU A 89 2.376 -0.991 0.455 1.00 55.13 H new ATOM 0 HD11 LEU A 89 2.251 -3.299 1.336 1.00 3.34 H new ATOM 0 HD12 LEU A 89 3.045 -3.270 -0.256 1.00 3.34 H new ATOM 0 HD13 LEU A 89 4.021 -3.441 1.222 1.00 3.34 H new ATOM 0 HD21 LEU A 89 2.476 -1.320 2.865 1.00 23.04 H new ATOM 0 HD22 LEU A 89 4.247 -1.476 2.780 1.00 23.04 H new ATOM 0 HD23 LEU A 89 3.468 0.069 2.362 1.00 23.04 H new ATOM 736 N GLU A 90 6.085 0.630 -2.124 1.00 21.01 N ATOM 737 CA GLU A 90 7.326 0.937 -2.818 1.00 33.53 C ATOM 738 C GLU A 90 7.577 2.446 -2.765 1.00 10.40 C ATOM 739 O GLU A 90 8.723 2.872 -2.635 1.00 12.22 O ATOM 740 CB GLU A 90 7.262 0.461 -4.272 1.00 22.40 C ATOM 741 CG GLU A 90 7.421 -1.058 -4.436 1.00 22.13 C ATOM 742 CD GLU A 90 8.815 -1.534 -4.867 1.00 44.11 C ATOM 743 OE1 GLU A 90 9.395 -0.910 -5.790 1.00 41.43 O ATOM 744 OE2 GLU A 90 9.258 -2.621 -4.424 1.00 43.43 O ATOM 0 H GLU A 90 5.329 0.315 -2.732 1.00 21.01 H new ATOM 0 HA GLU A 90 8.147 0.416 -2.326 1.00 33.53 H new ATOM 0 HB2 GLU A 90 6.308 0.765 -4.702 1.00 22.40 H new ATOM 0 HB3 GLU A 90 8.043 0.962 -4.843 1.00 22.40 H new ATOM 0 HG2 GLU A 90 7.170 -1.536 -3.489 1.00 22.13 H new ATOM 0 HG3 GLU A 90 6.695 -1.404 -5.171 1.00 22.13 H new ATOM 751 N ASN A 91 6.520 3.256 -2.853 1.00 71.02 N ATOM 752 CA ASN A 91 6.622 4.712 -2.822 1.00 45.11 C ATOM 753 C ASN A 91 6.819 5.270 -1.409 1.00 22.25 C ATOM 754 O ASN A 91 7.650 6.163 -1.233 1.00 62.51 O ATOM 755 CB ASN A 91 5.381 5.350 -3.467 1.00 74.13 C ATOM 756 CG ASN A 91 5.447 5.297 -4.987 1.00 41.02 C ATOM 757 OD1 ASN A 91 5.987 6.196 -5.630 1.00 31.13 O ATOM 758 ND2 ASN A 91 4.947 4.248 -5.615 1.00 64.21 N ATOM 0 H ASN A 91 5.563 2.915 -2.948 1.00 71.02 H new ATOM 0 HA ASN A 91 7.512 4.971 -3.395 1.00 45.11 H new ATOM 0 HB2 ASN A 91 4.485 4.832 -3.123 1.00 74.13 H new ATOM 0 HB3 ASN A 91 5.294 6.387 -3.142 1.00 74.13 H new ATOM 0 HD21 ASN A 91 5.009 4.185 -6.631 1.00 64.21 H new ATOM 0 HD22 ASN A 91 4.499 3.501 -5.084 1.00 64.21 H new ATOM 765 N THR A 92 6.075 4.789 -0.412 1.00 35.52 N ATOM 766 CA THR A 92 6.123 5.230 0.978 1.00 51.02 C ATOM 767 C THR A 92 7.353 4.675 1.698 1.00 41.23 C ATOM 768 O THR A 92 7.949 5.357 2.531 1.00 61.22 O ATOM 769 CB THR A 92 4.833 4.788 1.698 1.00 5.03 C ATOM 770 OG1 THR A 92 4.732 3.377 1.745 1.00 32.42 O ATOM 771 CG2 THR A 92 3.557 5.333 1.060 1.00 13.54 C ATOM 0 H THR A 92 5.391 4.047 -0.561 1.00 35.52 H new ATOM 0 HA THR A 92 6.198 6.317 0.995 1.00 51.02 H new ATOM 0 HB THR A 92 4.916 5.205 2.702 1.00 5.03 H new ATOM 0 HG1 THR A 92 3.835 3.123 2.047 1.00 32.42 H new ATOM 0 HG21 THR A 92 2.691 4.980 1.620 1.00 13.54 H new ATOM 0 HG22 THR A 92 3.580 6.423 1.075 1.00 13.54 H new ATOM 0 HG23 THR A 92 3.488 4.985 0.029 1.00 13.54 H new ATOM 779 N GLY A 93 7.741 3.442 1.371 1.00 53.14 N ATOM 780 CA GLY A 93 8.880 2.747 1.949 1.00 21.15 C ATOM 781 C GLY A 93 8.531 1.961 3.212 1.00 21.15 C ATOM 782 O GLY A 93 9.288 1.065 3.589 1.00 12.13 O ATOM 0 H GLY A 93 7.250 2.885 0.672 1.00 53.14 H new ATOM 0 HA2 GLY A 93 9.295 2.064 1.207 1.00 21.15 H new ATOM 0 HA3 GLY A 93 9.658 3.473 2.185 1.00 21.15 H new ATOM 786 N SER A 94 7.399 2.253 3.855 1.00 34.14 N ATOM 787 CA SER A 94 6.939 1.591 5.061 1.00 21.42 C ATOM 788 C SER A 94 5.413 1.499 5.027 1.00 74.04 C ATOM 789 O SER A 94 4.739 2.356 4.442 1.00 70.25 O ATOM 790 CB SER A 94 7.443 2.371 6.287 1.00 25.30 C ATOM 791 OG SER A 94 7.181 1.667 7.492 1.00 74.14 O ATOM 0 H SER A 94 6.762 2.982 3.534 1.00 34.14 H new ATOM 0 HA SER A 94 7.335 0.578 5.124 1.00 21.42 H new ATOM 0 HB2 SER A 94 8.514 2.548 6.193 1.00 25.30 H new ATOM 0 HB3 SER A 94 6.961 3.348 6.322 1.00 25.30 H new ATOM 0 HG SER A 94 7.357 2.253 8.258 1.00 74.14 H new ATOM 797 N VAL A 95 4.889 0.453 5.662 1.00 31.45 N ATOM 798 CA VAL A 95 3.468 0.146 5.799 1.00 25.12 C ATOM 799 C VAL A 95 2.797 1.230 6.635 1.00 52.14 C ATOM 800 O VAL A 95 1.715 1.690 6.278 1.00 42.42 O ATOM 801 CB VAL A 95 3.308 -1.224 6.490 1.00 25.31 C ATOM 802 CG1 VAL A 95 1.864 -1.522 6.915 1.00 34.31 C ATOM 803 CG2 VAL A 95 3.850 -2.348 5.614 1.00 74.55 C ATOM 0 H VAL A 95 5.478 -0.242 6.120 1.00 31.45 H new ATOM 0 HA VAL A 95 3.000 0.110 4.815 1.00 25.12 H new ATOM 0 HB VAL A 95 3.899 -1.171 7.404 1.00 25.31 H new ATOM 0 HG11 VAL A 95 1.820 -2.500 7.394 1.00 34.31 H new ATOM 0 HG12 VAL A 95 1.526 -0.759 7.616 1.00 34.31 H new ATOM 0 HG13 VAL A 95 1.218 -1.519 6.037 1.00 34.31 H new ATOM 0 HG21 VAL A 95 3.724 -3.302 6.126 1.00 74.55 H new ATOM 0 HG22 VAL A 95 3.305 -2.369 4.670 1.00 74.55 H new ATOM 0 HG23 VAL A 95 4.909 -2.178 5.418 1.00 74.55 H new ATOM 813 N GLU A 96 3.462 1.663 7.706 1.00 41.34 N ATOM 814 CA GLU A 96 2.994 2.674 8.632 1.00 5.24 C ATOM 815 C GLU A 96 2.435 3.896 7.894 1.00 62.20 C ATOM 816 O GLU A 96 1.328 4.348 8.180 1.00 52.35 O ATOM 817 CB GLU A 96 4.141 3.032 9.603 1.00 60.43 C ATOM 818 CG GLU A 96 5.212 3.914 8.940 1.00 12.23 C ATOM 819 CD GLU A 96 6.475 4.141 9.751 1.00 10.35 C ATOM 820 OE1 GLU A 96 6.496 5.129 10.521 1.00 30.14 O ATOM 821 OE2 GLU A 96 7.474 3.424 9.524 1.00 41.25 O ATOM 0 H GLU A 96 4.381 1.298 7.956 1.00 41.34 H new ATOM 0 HA GLU A 96 2.162 2.281 9.216 1.00 5.24 H new ATOM 0 HB2 GLU A 96 3.732 3.551 10.470 1.00 60.43 H new ATOM 0 HB3 GLU A 96 4.604 2.116 9.969 1.00 60.43 H new ATOM 0 HG2 GLU A 96 5.490 3.461 7.988 1.00 12.23 H new ATOM 0 HG3 GLU A 96 4.768 4.884 8.714 1.00 12.23 H new ATOM 828 N GLU A 97 3.192 4.388 6.911 1.00 60.21 N ATOM 829 CA GLU A 97 2.870 5.546 6.105 1.00 31.41 C ATOM 830 C GLU A 97 1.679 5.214 5.223 1.00 4.41 C ATOM 831 O GLU A 97 0.754 6.013 5.139 1.00 21.44 O ATOM 832 CB GLU A 97 4.127 5.956 5.325 1.00 55.25 C ATOM 833 CG GLU A 97 3.908 7.101 4.325 1.00 71.31 C ATOM 834 CD GLU A 97 3.431 8.423 4.936 1.00 64.22 C ATOM 835 OE1 GLU A 97 3.777 8.741 6.100 1.00 63.21 O ATOM 836 OE2 GLU A 97 2.701 9.151 4.226 1.00 5.32 O ATOM 0 H GLU A 97 4.083 3.965 6.651 1.00 60.21 H new ATOM 0 HA GLU A 97 2.577 6.403 6.711 1.00 31.41 H new ATOM 0 HB2 GLU A 97 4.899 6.252 6.035 1.00 55.25 H new ATOM 0 HB3 GLU A 97 4.505 5.087 4.787 1.00 55.25 H new ATOM 0 HG2 GLU A 97 4.843 7.282 3.794 1.00 71.31 H new ATOM 0 HG3 GLU A 97 3.178 6.778 3.583 1.00 71.31 H new ATOM 843 N THR A 98 1.669 4.041 4.589 1.00 50.24 N ATOM 844 CA THR A 98 0.584 3.591 3.729 1.00 2.13 C ATOM 845 C THR A 98 -0.750 3.582 4.493 1.00 3.53 C ATOM 846 O THR A 98 -1.790 3.969 3.949 1.00 4.24 O ATOM 847 CB THR A 98 0.948 2.224 3.140 1.00 31.24 C ATOM 848 OG1 THR A 98 2.259 2.261 2.623 1.00 64.11 O ATOM 849 CG2 THR A 98 0.001 1.820 2.019 1.00 52.30 C ATOM 0 H THR A 98 2.431 3.367 4.663 1.00 50.24 H new ATOM 0 HA THR A 98 0.448 4.285 2.900 1.00 2.13 H new ATOM 0 HB THR A 98 0.869 1.493 3.945 1.00 31.24 H new ATOM 0 HG1 THR A 98 2.261 1.903 1.711 1.00 64.11 H new ATOM 0 HG21 THR A 98 0.294 0.845 1.629 1.00 52.30 H new ATOM 0 HG22 THR A 98 -1.017 1.766 2.405 1.00 52.30 H new ATOM 0 HG23 THR A 98 0.047 2.559 1.220 1.00 52.30 H new ATOM 857 N VAL A 99 -0.740 3.178 5.756 1.00 71.42 N ATOM 858 CA VAL A 99 -1.934 3.139 6.591 1.00 40.11 C ATOM 859 C VAL A 99 -2.330 4.563 7.012 1.00 34.33 C ATOM 860 O VAL A 99 -3.527 4.856 7.026 1.00 71.42 O ATOM 861 CB VAL A 99 -1.717 2.172 7.773 1.00 64.12 C ATOM 862 CG1 VAL A 99 -2.930 2.106 8.714 1.00 23.15 C ATOM 863 CG2 VAL A 99 -1.460 0.740 7.270 1.00 34.42 C ATOM 0 H VAL A 99 0.105 2.865 6.235 1.00 71.42 H new ATOM 0 HA VAL A 99 -2.780 2.746 6.028 1.00 40.11 H new ATOM 0 HB VAL A 99 -0.856 2.563 8.315 1.00 64.12 H new ATOM 0 HG11 VAL A 99 -2.722 1.411 9.527 1.00 23.15 H new ATOM 0 HG12 VAL A 99 -3.126 3.096 9.124 1.00 23.15 H new ATOM 0 HG13 VAL A 99 -3.803 1.764 8.159 1.00 23.15 H new ATOM 0 HG21 VAL A 99 -1.310 0.077 8.122 1.00 34.42 H new ATOM 0 HG22 VAL A 99 -2.318 0.398 6.691 1.00 34.42 H new ATOM 0 HG23 VAL A 99 -0.570 0.730 6.641 1.00 34.42 H new ATOM 873 N GLU A 100 -1.368 5.447 7.302 1.00 32.20 N ATOM 874 CA GLU A 100 -1.619 6.827 7.727 1.00 31.25 C ATOM 875 C GLU A 100 -2.247 7.621 6.587 1.00 3.42 C ATOM 876 O GLU A 100 -3.192 8.379 6.787 1.00 44.31 O ATOM 877 CB GLU A 100 -0.313 7.520 8.161 1.00 55.33 C ATOM 878 CG GLU A 100 0.157 7.159 9.574 1.00 2.42 C ATOM 879 CD GLU A 100 -0.719 7.791 10.657 1.00 0.12 C ATOM 880 OE1 GLU A 100 -0.553 9.004 10.926 1.00 4.40 O ATOM 881 OE2 GLU A 100 -1.532 7.054 11.262 1.00 51.01 O ATOM 0 H GLU A 100 -0.376 5.218 7.246 1.00 32.20 H new ATOM 0 HA GLU A 100 -2.301 6.794 8.577 1.00 31.25 H new ATOM 0 HB2 GLU A 100 0.474 7.261 7.453 1.00 55.33 H new ATOM 0 HB3 GLU A 100 -0.452 8.599 8.102 1.00 55.33 H new ATOM 0 HG2 GLU A 100 0.150 6.075 9.691 1.00 2.42 H new ATOM 0 HG3 GLU A 100 1.188 7.487 9.706 1.00 2.42 H new ATOM 888 N ARG A 101 -1.733 7.464 5.371 1.00 54.04 N ATOM 889 CA ARG A 101 -2.259 8.168 4.208 1.00 44.43 C ATOM 890 C ARG A 101 -3.611 7.576 3.806 1.00 1.13 C ATOM 891 O ARG A 101 -4.519 8.292 3.397 1.00 62.11 O ATOM 892 CB ARG A 101 -1.204 8.162 3.102 1.00 55.14 C ATOM 893 CG ARG A 101 -0.922 6.744 2.596 1.00 34.03 C ATOM 894 CD ARG A 101 0.338 6.608 1.758 1.00 61.23 C ATOM 895 NE ARG A 101 0.301 7.594 0.702 1.00 54.43 N ATOM 896 CZ ARG A 101 -0.364 7.522 -0.454 1.00 42.34 C ATOM 897 NH1 ARG A 101 -1.039 6.422 -0.775 1.00 52.25 N ATOM 898 NH2 ARG A 101 -0.401 8.556 -1.279 1.00 30.01 N ATOM 0 H ARG A 101 -0.945 6.849 5.165 1.00 54.04 H new ATOM 0 HA ARG A 101 -2.459 9.215 4.434 1.00 44.43 H new ATOM 0 HB2 ARG A 101 -1.542 8.784 2.273 1.00 55.14 H new ATOM 0 HB3 ARG A 101 -0.281 8.605 3.477 1.00 55.14 H new ATOM 0 HG2 ARG A 101 -0.846 6.075 3.453 1.00 34.03 H new ATOM 0 HG3 ARG A 101 -1.774 6.408 2.004 1.00 34.03 H new ATOM 0 HD2 ARG A 101 1.222 6.752 2.379 1.00 61.23 H new ATOM 0 HD3 ARG A 101 0.405 5.605 1.336 1.00 61.23 H new ATOM 0 HE ARG A 101 0.845 8.442 0.857 1.00 54.43 H new ATOM 0 HH11 ARG A 101 -1.051 5.627 -0.137 1.00 52.25 H new ATOM 0 HH12 ARG A 101 -1.545 6.374 -1.660 1.00 52.25 H new ATOM 0 HH21 ARG A 101 0.082 9.421 -1.035 1.00 30.01 H new ATOM 0 HH22 ARG A 101 -0.912 8.488 -2.159 1.00 30.01 H new ATOM 912 N TYR A 102 -3.781 6.264 3.950 1.00 14.34 N ATOM 913 CA TYR A 102 -5.032 5.570 3.640 1.00 62.53 C ATOM 914 C TYR A 102 -6.175 6.147 4.454 1.00 4.14 C ATOM 915 O TYR A 102 -7.147 6.611 3.858 1.00 72.15 O ATOM 916 CB TYR A 102 -4.871 4.085 3.901 1.00 11.13 C ATOM 917 CG TYR A 102 -6.128 3.317 4.202 1.00 11.13 C ATOM 918 CD1 TYR A 102 -7.042 3.011 3.180 1.00 60.34 C ATOM 919 CD2 TYR A 102 -6.371 2.913 5.524 1.00 43.42 C ATOM 920 CE1 TYR A 102 -8.174 2.235 3.472 1.00 11.22 C ATOM 921 CE2 TYR A 102 -7.510 2.162 5.827 1.00 31.25 C ATOM 922 CZ TYR A 102 -8.407 1.790 4.795 1.00 45.50 C ATOM 923 OH TYR A 102 -9.504 1.037 5.054 1.00 30.41 O ATOM 0 H TYR A 102 -3.046 5.644 4.289 1.00 14.34 H new ATOM 0 HA TYR A 102 -5.270 5.713 2.586 1.00 62.53 H new ATOM 0 HB2 TYR A 102 -4.397 3.635 3.029 1.00 11.13 H new ATOM 0 HB3 TYR A 102 -4.185 3.958 4.738 1.00 11.13 H new ATOM 0 HD1 TYR A 102 -6.874 3.371 2.176 1.00 60.34 H new ATOM 0 HD2 TYR A 102 -5.678 3.182 6.307 1.00 43.42 H new ATOM 0 HE1 TYR A 102 -8.868 1.977 2.686 1.00 11.22 H new ATOM 0 HE2 TYR A 102 -7.706 1.865 6.847 1.00 31.25 H new ATOM 0 HH TYR A 102 -9.526 0.808 6.007 1.00 30.41 H new ATOM 933 N LEU A 103 -6.066 6.144 5.787 1.00 72.13 N ATOM 934 CA LEU A 103 -7.104 6.703 6.659 1.00 45.03 C ATOM 935 C LEU A 103 -7.359 8.181 6.343 1.00 65.30 C ATOM 936 O LEU A 103 -8.465 8.669 6.558 1.00 0.32 O ATOM 937 CB LEU A 103 -6.784 6.461 8.145 1.00 15.41 C ATOM 938 CG LEU A 103 -5.454 7.045 8.668 1.00 51.15 C ATOM 939 CD1 LEU A 103 -5.497 8.546 9.013 1.00 40.44 C ATOM 940 CD2 LEU A 103 -5.038 6.266 9.920 1.00 35.25 C ATOM 0 H LEU A 103 -5.265 5.758 6.287 1.00 72.13 H new ATOM 0 HA LEU A 103 -8.035 6.174 6.455 1.00 45.03 H new ATOM 0 HB2 LEU A 103 -7.597 6.877 8.741 1.00 15.41 H new ATOM 0 HB3 LEU A 103 -6.777 5.385 8.322 1.00 15.41 H new ATOM 0 HG LEU A 103 -4.737 6.943 7.853 1.00 51.15 H new ATOM 0 HD11 LEU A 103 -4.518 8.865 9.372 1.00 40.44 H new ATOM 0 HD12 LEU A 103 -5.761 9.117 8.123 1.00 40.44 H new ATOM 0 HD13 LEU A 103 -6.242 8.720 9.789 1.00 40.44 H new ATOM 0 HD21 LEU A 103 -4.099 6.666 10.302 1.00 35.25 H new ATOM 0 HD22 LEU A 103 -5.811 6.363 10.682 1.00 35.25 H new ATOM 0 HD23 LEU A 103 -4.907 5.214 9.667 1.00 35.25 H new ATOM 952 N ARG A 104 -6.368 8.900 5.795 1.00 54.52 N ATOM 953 CA ARG A 104 -6.506 10.315 5.434 1.00 1.41 C ATOM 954 C ARG A 104 -7.280 10.457 4.116 1.00 65.25 C ATOM 955 O ARG A 104 -7.699 11.562 3.752 1.00 22.52 O ATOM 956 CB ARG A 104 -5.120 11.001 5.451 1.00 22.42 C ATOM 957 CG ARG A 104 -4.460 11.289 4.090 1.00 24.25 C ATOM 958 CD ARG A 104 -4.688 12.726 3.645 1.00 14.12 C ATOM 959 NE ARG A 104 -3.533 13.561 3.977 1.00 73.40 N ATOM 960 CZ ARG A 104 -3.514 14.832 4.378 1.00 41.02 C ATOM 961 NH1 ARG A 104 -4.642 15.520 4.536 1.00 22.25 N ATOM 962 NH2 ARG A 104 -2.336 15.399 4.611 1.00 52.14 N ATOM 0 H ARG A 104 -5.447 8.513 5.590 1.00 54.52 H new ATOM 0 HA ARG A 104 -7.105 10.843 6.176 1.00 1.41 H new ATOM 0 HB2 ARG A 104 -5.217 11.946 5.986 1.00 22.42 H new ATOM 0 HB3 ARG A 104 -4.441 10.376 6.030 1.00 22.42 H new ATOM 0 HG2 ARG A 104 -3.390 11.094 4.157 1.00 24.25 H new ATOM 0 HG3 ARG A 104 -4.862 10.608 3.340 1.00 24.25 H new ATOM 0 HD2 ARG A 104 -4.867 12.755 2.570 1.00 14.12 H new ATOM 0 HD3 ARG A 104 -5.581 13.124 4.127 1.00 14.12 H new ATOM 0 HE ARG A 104 -2.622 13.111 3.890 1.00 73.40 H new ATOM 0 HH11 ARG A 104 -5.541 15.075 4.349 1.00 22.25 H new ATOM 0 HH12 ARG A 104 -4.608 16.492 4.844 1.00 22.25 H new ATOM 0 HH21 ARG A 104 -1.478 14.863 4.482 1.00 52.14 H new ATOM 0 HH22 ARG A 104 -2.290 16.370 4.919 1.00 52.14 H new ATOM 976 N GLY A 105 -7.475 9.349 3.397 1.00 53.35 N ATOM 977 CA GLY A 105 -8.173 9.292 2.132 1.00 12.04 C ATOM 978 C GLY A 105 -7.301 9.842 1.010 1.00 5.43 C ATOM 979 O GLY A 105 -7.818 10.565 0.160 1.00 42.42 O ATOM 0 H GLY A 105 -7.134 8.437 3.701 1.00 53.35 H new ATOM 0 HA2 GLY A 105 -8.452 8.262 1.911 1.00 12.04 H new ATOM 0 HA3 GLY A 105 -9.098 9.866 2.195 1.00 12.04 H new ATOM 983 N ASP A 106 -5.989 9.583 1.044 1.00 23.00 N ATOM 984 CA ASP A 106 -5.053 10.070 0.023 1.00 43.03 C ATOM 985 C ASP A 106 -5.200 9.311 -1.307 1.00 4.33 C ATOM 986 O ASP A 106 -6.163 8.565 -1.501 1.00 63.12 O ATOM 987 CB ASP A 106 -3.604 10.024 0.538 1.00 52.22 C ATOM 988 CG ASP A 106 -2.825 11.205 -0.030 1.00 11.24 C ATOM 989 OD1 ASP A 106 -2.869 12.286 0.594 1.00 34.23 O ATOM 990 OD2 ASP A 106 -2.243 11.101 -1.134 1.00 1.43 O ATOM 0 H ASP A 106 -5.546 9.031 1.779 1.00 23.00 H new ATOM 0 HA ASP A 106 -5.307 11.111 -0.179 1.00 43.03 H new ATOM 0 HB2 ASP A 106 -3.593 10.057 1.627 1.00 52.22 H new ATOM 0 HB3 ASP A 106 -3.131 9.087 0.243 1.00 52.22 H new ATOM 995 N GLU A 107 -4.295 9.526 -2.263 1.00 52.23 N ATOM 996 CA GLU A 107 -4.316 8.859 -3.557 1.00 42.21 C ATOM 997 C GLU A 107 -3.674 7.485 -3.433 1.00 53.02 C ATOM 998 O GLU A 107 -2.658 7.345 -2.753 1.00 64.12 O ATOM 999 CB GLU A 107 -3.620 9.734 -4.618 1.00 55.21 C ATOM 1000 CG GLU A 107 -2.100 9.562 -4.818 1.00 65.33 C ATOM 1001 CD GLU A 107 -1.728 8.271 -5.566 1.00 11.15 C ATOM 1002 OE1 GLU A 107 -2.567 7.756 -6.345 1.00 42.13 O ATOM 1003 OE2 GLU A 107 -0.621 7.731 -5.345 1.00 73.40 O ATOM 0 H GLU A 107 -3.518 10.178 -2.155 1.00 52.23 H new ATOM 0 HA GLU A 107 -5.346 8.717 -3.884 1.00 42.21 H new ATOM 0 HB2 GLU A 107 -4.106 9.547 -5.576 1.00 55.21 H new ATOM 0 HB3 GLU A 107 -3.807 10.778 -4.365 1.00 55.21 H new ATOM 0 HG2 GLU A 107 -1.714 10.418 -5.371 1.00 65.33 H new ATOM 0 HG3 GLU A 107 -1.610 9.564 -3.844 1.00 65.33 H new ATOM 1010 N PHE A 108 -4.249 6.473 -4.079 1.00 1.22 N ATOM 1011 CA PHE A 108 -3.731 5.118 -4.076 1.00 33.52 C ATOM 1012 C PHE A 108 -3.688 4.714 -5.540 1.00 3.30 C ATOM 1013 O PHE A 108 -4.730 4.456 -6.157 1.00 63.44 O ATOM 1014 CB PHE A 108 -4.612 4.205 -3.206 1.00 21.21 C ATOM 1015 CG PHE A 108 -4.280 4.331 -1.733 1.00 44.24 C ATOM 1016 CD1 PHE A 108 -4.579 5.509 -1.026 1.00 34.15 C ATOM 1017 CD2 PHE A 108 -3.566 3.305 -1.092 1.00 5.33 C ATOM 1018 CE1 PHE A 108 -4.090 5.693 0.275 1.00 44.01 C ATOM 1019 CE2 PHE A 108 -3.080 3.478 0.209 1.00 33.23 C ATOM 1020 CZ PHE A 108 -3.335 4.674 0.883 1.00 4.43 C ATOM 0 H PHE A 108 -5.103 6.580 -4.627 1.00 1.22 H new ATOM 0 HA PHE A 108 -2.738 5.036 -3.635 1.00 33.52 H new ATOM 0 HB2 PHE A 108 -5.661 4.456 -3.364 1.00 21.21 H new ATOM 0 HB3 PHE A 108 -4.481 3.169 -3.520 1.00 21.21 H new ATOM 0 HD1 PHE A 108 -5.187 6.274 -1.486 1.00 34.15 H new ATOM 0 HD2 PHE A 108 -3.390 2.373 -1.609 1.00 5.33 H new ATOM 0 HE1 PHE A 108 -4.292 6.611 0.807 1.00 44.01 H new ATOM 0 HE2 PHE A 108 -2.513 2.693 0.687 1.00 33.23 H new ATOM 0 HZ PHE A 108 -2.949 4.818 1.881 1.00 4.43 H new ATOM 1030 N SER A 109 -2.483 4.618 -6.084 1.00 24.30 N ATOM 1031 CA SER A 109 -2.226 4.260 -7.468 1.00 55.24 C ATOM 1032 C SER A 109 -1.918 2.770 -7.621 1.00 14.13 C ATOM 1033 O SER A 109 -1.649 2.058 -6.650 1.00 63.31 O ATOM 1034 CB SER A 109 -1.057 5.112 -7.980 1.00 12.50 C ATOM 1035 OG SER A 109 -1.490 6.426 -8.265 1.00 12.00 O ATOM 0 H SER A 109 -1.629 4.794 -5.554 1.00 24.30 H new ATOM 0 HA SER A 109 -3.121 4.456 -8.059 1.00 55.24 H new ATOM 0 HB2 SER A 109 -0.264 5.138 -7.233 1.00 12.50 H new ATOM 0 HB3 SER A 109 -0.635 4.659 -8.877 1.00 12.50 H new ATOM 0 HG SER A 109 -2.193 6.683 -7.633 1.00 12.00 H new ATOM 1041 N PHE A 110 -2.000 2.293 -8.863 1.00 64.23 N ATOM 1042 CA PHE A 110 -1.726 0.913 -9.237 1.00 42.33 C ATOM 1043 C PHE A 110 -0.284 0.817 -9.756 1.00 21.25 C ATOM 1044 O PHE A 110 0.253 1.825 -10.226 1.00 5.22 O ATOM 1045 CB PHE A 110 -2.713 0.466 -10.322 1.00 41.12 C ATOM 1046 CG PHE A 110 -4.065 0.036 -9.793 1.00 12.54 C ATOM 1047 CD1 PHE A 110 -4.249 -1.283 -9.336 1.00 44.11 C ATOM 1048 CD2 PHE A 110 -5.155 0.924 -9.797 1.00 0.04 C ATOM 1049 CE1 PHE A 110 -5.516 -1.715 -8.908 1.00 52.25 C ATOM 1050 CE2 PHE A 110 -6.424 0.481 -9.388 1.00 50.20 C ATOM 1051 CZ PHE A 110 -6.609 -0.837 -8.943 1.00 55.23 C ATOM 0 H PHE A 110 -2.267 2.876 -9.656 1.00 64.23 H new ATOM 0 HA PHE A 110 -1.844 0.261 -8.371 1.00 42.33 H new ATOM 0 HB2 PHE A 110 -2.855 1.285 -11.027 1.00 41.12 H new ATOM 0 HB3 PHE A 110 -2.273 -0.362 -10.879 1.00 41.12 H new ATOM 0 HD1 PHE A 110 -3.413 -1.966 -9.314 1.00 44.11 H new ATOM 0 HD2 PHE A 110 -5.017 1.947 -10.115 1.00 0.04 H new ATOM 0 HE1 PHE A 110 -5.648 -2.726 -8.551 1.00 52.25 H new ATOM 0 HE2 PHE A 110 -7.263 1.160 -9.416 1.00 50.20 H new ATOM 0 HZ PHE A 110 -7.586 -1.173 -8.630 1.00 55.23 H new ATOM 1061 N PRO A 111 0.338 -0.374 -9.705 1.00 23.01 N ATOM 1062 CA PRO A 111 1.702 -0.573 -10.177 1.00 1.01 C ATOM 1063 C PRO A 111 1.816 -0.427 -11.704 1.00 75.31 C ATOM 1064 O PRO A 111 0.810 -0.475 -12.421 1.00 12.11 O ATOM 1065 CB PRO A 111 2.104 -1.975 -9.699 1.00 1.53 C ATOM 1066 CG PRO A 111 0.784 -2.705 -9.480 1.00 41.54 C ATOM 1067 CD PRO A 111 -0.215 -1.602 -9.160 1.00 2.12 C ATOM 0 HA PRO A 111 2.372 0.188 -9.778 1.00 1.01 H new ATOM 0 HB2 PRO A 111 2.719 -2.484 -10.441 1.00 1.53 H new ATOM 0 HB3 PRO A 111 2.687 -1.927 -8.779 1.00 1.53 H new ATOM 0 HG2 PRO A 111 0.487 -3.263 -10.368 1.00 41.54 H new ATOM 0 HG3 PRO A 111 0.858 -3.422 -8.663 1.00 41.54 H new ATOM 0 HD2 PRO A 111 -1.187 -1.819 -9.602 1.00 2.12 H new ATOM 0 HD3 PRO A 111 -0.366 -1.515 -8.084 1.00 2.12 H new ATOM 1075 N PRO A 112 3.041 -0.275 -12.233 1.00 63.31 N ATOM 1076 CA PRO A 112 3.251 -0.139 -13.664 1.00 14.23 C ATOM 1077 C PRO A 112 2.874 -1.434 -14.381 1.00 53.23 C ATOM 1078 O PRO A 112 3.163 -2.528 -13.896 1.00 24.10 O ATOM 1079 CB PRO A 112 4.729 0.195 -13.830 1.00 32.13 C ATOM 1080 CG PRO A 112 5.389 -0.379 -12.579 1.00 21.32 C ATOM 1081 CD PRO A 112 4.310 -0.198 -11.518 1.00 21.15 C ATOM 0 HA PRO A 112 2.627 0.640 -14.103 1.00 14.23 H new ATOM 0 HB2 PRO A 112 5.138 -0.252 -14.736 1.00 32.13 H new ATOM 0 HB3 PRO A 112 4.888 1.271 -13.905 1.00 32.13 H new ATOM 0 HG2 PRO A 112 5.658 -1.427 -12.708 1.00 21.32 H new ATOM 0 HG3 PRO A 112 6.303 0.156 -12.322 1.00 21.32 H new ATOM 0 HD2 PRO A 112 4.377 -0.973 -10.754 1.00 21.15 H new ATOM 0 HD3 PRO A 112 4.416 0.761 -11.010 1.00 21.15 H new ATOM 1089 N GLY A 113 2.278 -1.321 -15.565 1.00 51.20 N ATOM 1090 CA GLY A 113 1.846 -2.454 -16.378 1.00 35.12 C ATOM 1091 C GLY A 113 0.440 -2.942 -16.035 1.00 24.12 C ATOM 1092 O GLY A 113 -0.080 -3.791 -16.755 1.00 51.22 O ATOM 0 H GLY A 113 2.077 -0.418 -15.996 1.00 51.20 H new ATOM 0 HA2 GLY A 113 1.878 -2.171 -17.430 1.00 35.12 H new ATOM 0 HA3 GLY A 113 2.550 -3.276 -16.247 1.00 35.12 H new ATOM 1096 N PHE A 114 -0.168 -2.451 -14.948 1.00 10.21 N ATOM 1097 CA PHE A 114 -1.521 -2.828 -14.543 1.00 13.20 C ATOM 1098 C PHE A 114 -2.566 -2.114 -15.424 1.00 10.11 C ATOM 1099 O PHE A 114 -3.725 -2.536 -15.513 1.00 31.25 O ATOM 1100 CB PHE A 114 -1.700 -2.435 -13.072 1.00 34.44 C ATOM 1101 CG PHE A 114 -3.039 -2.815 -12.484 1.00 34.42 C ATOM 1102 CD1 PHE A 114 -4.137 -1.951 -12.642 1.00 14.23 C ATOM 1103 CD2 PHE A 114 -3.193 -4.027 -11.785 1.00 41.13 C ATOM 1104 CE1 PHE A 114 -5.393 -2.312 -12.129 1.00 12.54 C ATOM 1105 CE2 PHE A 114 -4.442 -4.366 -11.237 1.00 32.00 C ATOM 1106 CZ PHE A 114 -5.550 -3.522 -11.433 1.00 34.43 C ATOM 0 H PHE A 114 0.272 -1.776 -14.322 1.00 10.21 H new ATOM 0 HA PHE A 114 -1.665 -3.902 -14.665 1.00 13.20 H new ATOM 0 HB2 PHE A 114 -0.912 -2.905 -12.484 1.00 34.44 H new ATOM 0 HB3 PHE A 114 -1.568 -1.357 -12.978 1.00 34.44 H new ATOM 0 HD1 PHE A 114 -4.014 -1.010 -13.158 1.00 14.23 H new ATOM 0 HD2 PHE A 114 -2.353 -4.695 -11.670 1.00 41.13 H new ATOM 0 HE1 PHE A 114 -6.241 -1.658 -12.270 1.00 12.54 H new ATOM 0 HE2 PHE A 114 -4.551 -5.275 -10.665 1.00 32.00 H new ATOM 0 HZ PHE A 114 -6.519 -3.804 -11.049 1.00 34.43 H new ATOM 1116 N GLU A 115 -2.163 -0.994 -16.022 1.00 61.13 N ATOM 1117 CA GLU A 115 -2.959 -0.151 -16.899 1.00 33.24 C ATOM 1118 C GLU A 115 -3.535 -0.917 -18.086 1.00 71.22 C ATOM 1119 O GLU A 115 -2.949 -1.936 -18.501 1.00 34.42 O ATOM 1120 CB GLU A 115 -2.128 1.048 -17.376 1.00 42.42 C ATOM 1121 CG GLU A 115 -0.776 0.645 -17.986 1.00 74.10 C ATOM 1122 CD GLU A 115 -0.221 1.742 -18.901 1.00 61.42 C ATOM 1123 OE1 GLU A 115 0.018 2.878 -18.428 1.00 73.45 O ATOM 1124 OE2 GLU A 115 -0.047 1.493 -20.116 1.00 15.41 O ATOM 0 H GLU A 115 -1.217 -0.634 -15.897 1.00 61.13 H new ATOM 0 HA GLU A 115 -3.809 0.208 -16.319 1.00 33.24 H new ATOM 0 HB2 GLU A 115 -2.701 1.607 -18.116 1.00 42.42 H new ATOM 0 HB3 GLU A 115 -1.954 1.719 -16.535 1.00 42.42 H new ATOM 0 HG2 GLU A 115 -0.062 0.441 -17.188 1.00 74.10 H new ATOM 0 HG3 GLU A 115 -0.893 -0.278 -18.553 1.00 74.10 H new