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 -89:sc= 0.483 USER MOD Set 1.2: A 98 THR OG1 : rot -160:sc= -0.0172 USER MOD Single : A 63 HIS : no HD1:sc= -0.8 K(o=-0.8,f=-0.061) USER MOD Single : A 66 THR OG1 : rot 180:sc= 0.00823 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0181 USER MOD Single : A 68 GLN : amide:sc= -0.0349 X(o=-0.035,f=0) USER MOD Single : A 69 MET CE :methyl 177:sc= -0.43 (180deg=-0.472) USER MOD Single : A 72 THR OG1 : rot 62:sc= 1.26 USER MOD Single : A 74 GLN : amide:sc= 0.62 K(o=0.62,f=-0.98) USER MOD Single : A 75 ASN : amide:sc= -0.025 X(o=-0.025,f=-0.0087) USER MOD Single : A 79 ASN : amide:sc= 0.995 K(o=0.99,f=-0.013) USER MOD Single : A 81 HIS : no HD1:sc= -1.22 K(o=-1.2,f=-6.4!) USER MOD Single : A 84 GLN : amide:sc= 0.61 K(o=0.61,f=-5.9!) USER MOD Single : A 87 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 SER OG : rot 176:sc= 1.34 USER MOD Single : A 91 ASN : amide:sc= 2.03 K(o=2,f=0) USER MOD Single : A 94 SER OG : rot 180:sc= 0 USER MOD Single : A 102 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N HIS A 63 11.430 1.714 -3.173 1.00 24.03 N ATOM 303 CA HIS A 63 11.818 0.955 -1.997 1.00 51.44 C ATOM 304 C HIS A 63 11.477 -0.530 -2.212 1.00 64.33 C ATOM 305 O HIS A 63 10.517 -0.840 -2.924 1.00 5.12 O ATOM 306 CB HIS A 63 11.114 1.551 -0.778 1.00 70.53 C ATOM 307 CG HIS A 63 11.505 2.982 -0.514 1.00 50.43 C ATOM 308 ND1 HIS A 63 12.774 3.424 -0.219 1.00 40.12 N ATOM 309 CD2 HIS A 63 10.678 4.072 -0.522 1.00 4.13 C ATOM 310 CE1 HIS A 63 12.712 4.747 -0.018 1.00 74.21 C ATOM 311 NE2 HIS A 63 11.450 5.186 -0.167 1.00 33.40 N ATOM 0 HA HIS A 63 12.893 1.015 -1.825 1.00 51.44 H new ATOM 0 HB2 HIS A 63 10.035 1.496 -0.925 1.00 70.53 H new ATOM 0 HB3 HIS A 63 11.347 0.949 0.100 1.00 70.53 H new ATOM 0 HD2 HIS A 63 9.624 4.073 -0.758 1.00 4.13 H new ATOM 0 HE1 HIS A 63 13.557 5.373 0.229 1.00 74.21 H new ATOM 0 HE2 HIS A 63 11.119 6.143 -0.045 1.00 33.40 H new ATOM 319 N PRO A 64 12.235 -1.477 -1.635 1.00 24.13 N ATOM 320 CA PRO A 64 11.994 -2.906 -1.788 1.00 31.21 C ATOM 321 C PRO A 64 10.843 -3.350 -0.885 1.00 2.31 C ATOM 322 O PRO A 64 10.917 -3.179 0.335 1.00 52.34 O ATOM 323 CB PRO A 64 13.311 -3.551 -1.363 1.00 4.24 C ATOM 324 CG PRO A 64 13.867 -2.596 -0.306 1.00 40.10 C ATOM 325 CD PRO A 64 13.395 -1.234 -0.798 1.00 74.10 C ATOM 0 HA PRO A 64 11.708 -3.185 -2.802 1.00 31.21 H new ATOM 0 HB2 PRO A 64 13.153 -4.549 -0.955 1.00 4.24 H new ATOM 0 HB3 PRO A 64 13.994 -3.655 -2.206 1.00 4.24 H new ATOM 0 HG2 PRO A 64 13.480 -2.823 0.687 1.00 40.10 H new ATOM 0 HG3 PRO A 64 14.954 -2.649 -0.245 1.00 40.10 H new ATOM 0 HD2 PRO A 64 13.139 -0.586 0.040 1.00 74.10 H new ATOM 0 HD3 PRO A 64 14.181 -0.731 -1.361 1.00 74.10 H new ATOM 333 N VAL A 65 9.820 -4.000 -1.437 1.00 45.15 N ATOM 334 CA VAL A 65 8.669 -4.453 -0.656 1.00 20.24 C ATOM 335 C VAL A 65 8.514 -5.963 -0.707 1.00 31.22 C ATOM 336 O VAL A 65 8.698 -6.619 -1.737 1.00 11.23 O ATOM 337 CB VAL A 65 7.385 -3.685 -1.006 1.00 33.15 C ATOM 338 CG1 VAL A 65 7.598 -2.213 -0.676 1.00 23.51 C ATOM 339 CG2 VAL A 65 6.908 -3.826 -2.446 1.00 34.42 C ATOM 0 H VAL A 65 9.765 -4.226 -2.430 1.00 45.15 H new ATOM 0 HA VAL A 65 8.867 -4.210 0.388 1.00 20.24 H new ATOM 0 HB VAL A 65 6.592 -4.132 -0.407 1.00 33.15 H new ATOM 0 HG11 VAL A 65 6.696 -1.652 -0.918 1.00 23.51 H new ATOM 0 HG12 VAL A 65 7.817 -2.106 0.386 1.00 23.51 H new ATOM 0 HG13 VAL A 65 8.433 -1.826 -1.260 1.00 23.51 H new ATOM 0 HG21 VAL A 65 5.996 -3.245 -2.586 1.00 34.42 H new ATOM 0 HG22 VAL A 65 7.680 -3.458 -3.123 1.00 34.42 H new ATOM 0 HG23 VAL A 65 6.706 -4.875 -2.661 1.00 34.42 H new ATOM 349 N THR A 66 8.092 -6.501 0.427 1.00 40.53 N ATOM 350 CA THR A 66 7.877 -7.920 0.689 1.00 14.53 C ATOM 351 C THR A 66 6.381 -8.177 0.868 1.00 31.22 C ATOM 352 O THR A 66 5.620 -7.244 1.146 1.00 70.33 O ATOM 353 CB THR A 66 8.708 -8.318 1.930 1.00 25.03 C ATOM 354 OG1 THR A 66 8.731 -7.268 2.885 1.00 60.24 O ATOM 355 CG2 THR A 66 10.153 -8.656 1.554 1.00 15.13 C ATOM 0 H THR A 66 7.877 -5.925 1.241 1.00 40.53 H new ATOM 0 HA THR A 66 8.208 -8.537 -0.146 1.00 14.53 H new ATOM 0 HB THR A 66 8.229 -9.199 2.356 1.00 25.03 H new ATOM 0 HG1 THR A 66 9.261 -7.544 3.662 1.00 60.24 H new ATOM 0 HG21 THR A 66 10.708 -8.931 2.451 1.00 15.13 H new ATOM 0 HG22 THR A 66 10.161 -9.490 0.852 1.00 15.13 H new ATOM 0 HG23 THR A 66 10.621 -7.788 1.090 1.00 15.13 H new ATOM 363 N THR A 67 5.949 -9.430 0.730 1.00 2.43 N ATOM 364 CA THR A 67 4.555 -9.851 0.857 1.00 71.12 C ATOM 365 C THR A 67 3.932 -9.376 2.173 1.00 52.04 C ATOM 366 O THR A 67 2.783 -8.924 2.190 1.00 52.32 O ATOM 367 CB THR A 67 4.537 -11.382 0.738 1.00 12.31 C ATOM 368 OG1 THR A 67 5.230 -11.739 -0.439 1.00 23.32 O ATOM 369 CG2 THR A 67 3.124 -11.959 0.678 1.00 61.51 C ATOM 0 H THR A 67 6.580 -10.204 0.520 1.00 2.43 H new ATOM 0 HA THR A 67 3.950 -9.400 0.071 1.00 71.12 H new ATOM 0 HB THR A 67 5.011 -11.793 1.630 1.00 12.31 H new ATOM 0 HG1 THR A 67 5.232 -12.714 -0.534 1.00 23.32 H new ATOM 0 HG21 THR A 67 3.177 -13.044 0.594 1.00 61.51 H new ATOM 0 HG22 THR A 67 2.583 -11.691 1.585 1.00 61.51 H new ATOM 0 HG23 THR A 67 2.602 -11.554 -0.189 1.00 61.51 H new ATOM 377 N GLN A 68 4.716 -9.422 3.255 1.00 54.33 N ATOM 378 CA GLN A 68 4.302 -9.015 4.592 1.00 15.32 C ATOM 379 C GLN A 68 3.868 -7.556 4.644 1.00 71.22 C ATOM 380 O GLN A 68 3.018 -7.198 5.451 1.00 30.23 O ATOM 381 CB GLN A 68 5.441 -9.255 5.586 1.00 10.13 C ATOM 382 CG GLN A 68 6.670 -8.384 5.286 1.00 51.20 C ATOM 383 CD GLN A 68 7.962 -9.074 5.667 1.00 63.20 C ATOM 384 OE1 GLN A 68 8.656 -8.641 6.587 1.00 4.42 O ATOM 385 NE2 GLN A 68 8.289 -10.162 4.985 1.00 24.24 N ATOM 0 H GLN A 68 5.680 -9.753 3.219 1.00 54.33 H new ATOM 0 HA GLN A 68 3.438 -9.622 4.864 1.00 15.32 H new ATOM 0 HB2 GLN A 68 5.089 -9.046 6.596 1.00 10.13 H new ATOM 0 HB3 GLN A 68 5.728 -10.306 5.559 1.00 10.13 H new ATOM 0 HG2 GLN A 68 6.690 -8.139 4.224 1.00 51.20 H new ATOM 0 HG3 GLN A 68 6.588 -7.443 5.829 1.00 51.20 H new ATOM 0 HE21 GLN A 68 7.688 -10.490 4.229 1.00 24.24 H new ATOM 0 HE22 GLN A 68 9.142 -10.672 5.216 1.00 24.24 H new ATOM 394 N MET A 69 4.459 -6.695 3.816 1.00 25.15 N ATOM 395 CA MET A 69 4.092 -5.295 3.812 1.00 11.02 C ATOM 396 C MET A 69 2.704 -5.160 3.183 1.00 4.10 C ATOM 397 O MET A 69 1.839 -4.472 3.734 1.00 54.21 O ATOM 398 CB MET A 69 5.163 -4.468 3.090 1.00 20.11 C ATOM 399 CG MET A 69 6.498 -4.463 3.846 1.00 11.10 C ATOM 400 SD MET A 69 7.812 -3.482 3.071 1.00 63.24 S ATOM 401 CE MET A 69 7.153 -1.788 3.124 1.00 32.20 C ATOM 0 H MET A 69 5.187 -6.947 3.148 1.00 25.15 H new ATOM 0 HA MET A 69 4.040 -4.902 4.828 1.00 11.02 H new ATOM 0 HB2 MET A 69 5.316 -4.870 2.088 1.00 20.11 H new ATOM 0 HB3 MET A 69 4.810 -3.443 2.972 1.00 20.11 H new ATOM 0 HG2 MET A 69 6.327 -4.083 4.853 1.00 11.10 H new ATOM 0 HG3 MET A 69 6.845 -5.491 3.948 1.00 11.10 H new ATOM 0 HE1 MET A 69 7.895 -1.096 2.725 1.00 32.20 H new ATOM 0 HE2 MET A 69 6.245 -1.732 2.524 1.00 32.20 H new ATOM 0 HE3 MET A 69 6.923 -1.519 4.155 1.00 32.20 H new ATOM 411 N VAL A 70 2.495 -5.842 2.050 1.00 63.02 N ATOM 412 CA VAL A 70 1.239 -5.827 1.313 1.00 13.34 C ATOM 413 C VAL A 70 0.108 -6.352 2.201 1.00 1.54 C ATOM 414 O VAL A 70 -0.904 -5.667 2.356 1.00 70.32 O ATOM 415 CB VAL A 70 1.349 -6.602 -0.022 1.00 73.42 C ATOM 416 CG1 VAL A 70 0.146 -6.311 -0.924 1.00 24.21 C ATOM 417 CG2 VAL A 70 2.631 -6.295 -0.809 1.00 21.22 C ATOM 0 H VAL A 70 3.210 -6.427 1.618 1.00 63.02 H new ATOM 0 HA VAL A 70 1.004 -4.797 1.044 1.00 13.34 H new ATOM 0 HB VAL A 70 1.374 -7.654 0.260 1.00 73.42 H new ATOM 0 HG11 VAL A 70 0.247 -6.867 -1.856 1.00 24.21 H new ATOM 0 HG12 VAL A 70 -0.770 -6.614 -0.418 1.00 24.21 H new ATOM 0 HG13 VAL A 70 0.104 -5.244 -1.141 1.00 24.21 H new ATOM 0 HG21 VAL A 70 2.639 -6.874 -1.732 1.00 21.22 H new ATOM 0 HG22 VAL A 70 2.666 -5.232 -1.047 1.00 21.22 H new ATOM 0 HG23 VAL A 70 3.500 -6.561 -0.207 1.00 21.22 H new ATOM 427 N GLU A 71 0.277 -7.534 2.805 1.00 42.41 N ATOM 428 CA GLU A 71 -0.754 -8.108 3.665 1.00 1.53 C ATOM 429 C GLU A 71 -0.983 -7.222 4.877 1.00 64.21 C ATOM 430 O GLU A 71 -2.136 -7.021 5.213 1.00 32.35 O ATOM 431 CB GLU A 71 -0.492 -9.559 4.092 1.00 13.42 C ATOM 432 CG GLU A 71 0.904 -9.776 4.673 1.00 12.03 C ATOM 433 CD GLU A 71 0.989 -10.438 6.050 1.00 54.34 C ATOM 434 OE1 GLU A 71 0.150 -10.158 6.937 1.00 74.34 O ATOM 435 OE2 GLU A 71 1.968 -11.198 6.257 1.00 3.42 O ATOM 0 H GLU A 71 1.116 -8.107 2.712 1.00 42.41 H new ATOM 0 HA GLU A 71 -1.658 -8.147 3.058 1.00 1.53 H new ATOM 0 HB2 GLU A 71 -1.236 -9.852 4.833 1.00 13.42 H new ATOM 0 HB3 GLU A 71 -0.625 -10.213 3.231 1.00 13.42 H new ATOM 0 HG2 GLU A 71 1.473 -10.384 3.969 1.00 12.03 H new ATOM 0 HG3 GLU A 71 1.401 -8.807 4.732 1.00 12.03 H new ATOM 442 N THR A 72 0.051 -6.656 5.513 1.00 52.13 N ATOM 443 CA THR A 72 -0.139 -5.785 6.677 1.00 24.31 C ATOM 444 C THR A 72 -1.146 -4.692 6.313 1.00 10.22 C ATOM 445 O THR A 72 -2.219 -4.634 6.928 1.00 2.53 O ATOM 446 CB THR A 72 1.190 -5.221 7.194 1.00 21.25 C ATOM 447 OG1 THR A 72 2.000 -6.281 7.654 1.00 70.44 O ATOM 448 CG2 THR A 72 1.016 -4.256 8.376 1.00 41.24 C ATOM 0 H THR A 72 1.025 -6.786 5.241 1.00 52.13 H new ATOM 0 HA THR A 72 -0.542 -6.367 7.506 1.00 24.31 H new ATOM 0 HB THR A 72 1.637 -4.681 6.359 1.00 21.25 H new ATOM 0 HG1 THR A 72 2.196 -6.889 6.911 1.00 70.44 H new ATOM 0 HG21 THR A 72 1.993 -3.892 8.695 1.00 41.24 H new ATOM 0 HG22 THR A 72 0.397 -3.413 8.069 1.00 41.24 H new ATOM 0 HG23 THR A 72 0.535 -4.777 9.204 1.00 41.24 H new ATOM 456 N VAL A 73 -0.834 -3.870 5.300 1.00 21.10 N ATOM 457 CA VAL A 73 -1.758 -2.824 4.880 1.00 30.42 C ATOM 458 C VAL A 73 -3.106 -3.449 4.552 1.00 43.05 C ATOM 459 O VAL A 73 -4.097 -2.975 5.071 1.00 32.20 O ATOM 460 CB VAL A 73 -1.264 -2.070 3.637 1.00 2.54 C ATOM 461 CG1 VAL A 73 -2.284 -1.037 3.123 1.00 33.15 C ATOM 462 CG2 VAL A 73 0.041 -1.335 3.894 1.00 61.22 C ATOM 0 H VAL A 73 0.036 -3.912 4.769 1.00 21.10 H new ATOM 0 HA VAL A 73 -1.836 -2.113 5.702 1.00 30.42 H new ATOM 0 HB VAL A 73 -1.118 -2.844 2.884 1.00 2.54 H new ATOM 0 HG11 VAL A 73 -1.881 -0.535 2.243 1.00 33.15 H new ATOM 0 HG12 VAL A 73 -3.213 -1.543 2.859 1.00 33.15 H new ATOM 0 HG13 VAL A 73 -2.481 -0.301 3.903 1.00 33.15 H new ATOM 0 HG21 VAL A 73 0.351 -0.817 2.987 1.00 61.22 H new ATOM 0 HG22 VAL A 73 -0.101 -0.610 4.696 1.00 61.22 H new ATOM 0 HG23 VAL A 73 0.810 -2.050 4.184 1.00 61.22 H new ATOM 472 N GLN A 74 -3.166 -4.497 3.731 1.00 42.42 N ATOM 473 CA GLN A 74 -4.430 -5.122 3.340 1.00 52.34 C ATOM 474 C GLN A 74 -5.296 -5.558 4.523 1.00 45.52 C ATOM 475 O GLN A 74 -6.504 -5.330 4.500 1.00 71.31 O ATOM 476 CB GLN A 74 -4.167 -6.298 2.388 1.00 14.25 C ATOM 477 CG GLN A 74 -5.442 -6.926 1.801 1.00 3.42 C ATOM 478 CD GLN A 74 -6.115 -6.079 0.724 1.00 44.32 C ATOM 479 OE1 GLN A 74 -6.105 -6.454 -0.445 1.00 11.54 O ATOM 480 NE2 GLN A 74 -6.750 -4.965 1.046 1.00 4.11 N ATOM 0 H GLN A 74 -2.343 -4.936 3.319 1.00 42.42 H new ATOM 0 HA GLN A 74 -5.007 -4.355 2.823 1.00 52.34 H new ATOM 0 HB2 GLN A 74 -3.534 -5.955 1.570 1.00 14.25 H new ATOM 0 HB3 GLN A 74 -3.609 -7.067 2.922 1.00 14.25 H new ATOM 0 HG2 GLN A 74 -5.194 -7.900 1.380 1.00 3.42 H new ATOM 0 HG3 GLN A 74 -6.153 -7.100 2.608 1.00 3.42 H new ATOM 0 HE21 GLN A 74 -6.763 -4.647 2.015 1.00 4.11 H new ATOM 0 HE22 GLN A 74 -7.227 -4.423 0.325 1.00 4.11 H new ATOM 489 N ASN A 75 -4.695 -6.186 5.531 1.00 45.53 N ATOM 490 CA ASN A 75 -5.363 -6.666 6.729 1.00 3.54 C ATOM 491 C ASN A 75 -6.008 -5.478 7.437 1.00 23.34 C ATOM 492 O ASN A 75 -7.136 -5.592 7.914 1.00 22.42 O ATOM 493 CB ASN A 75 -4.367 -7.307 7.720 1.00 34.22 C ATOM 494 CG ASN A 75 -3.703 -8.621 7.317 1.00 43.01 C ATOM 495 OD1 ASN A 75 -4.364 -9.580 6.923 1.00 35.43 O ATOM 496 ND2 ASN A 75 -2.393 -8.719 7.499 1.00 3.22 N ATOM 0 H ASN A 75 -3.694 -6.379 5.532 1.00 45.53 H new ATOM 0 HA ASN A 75 -6.097 -7.413 6.426 1.00 3.54 H new ATOM 0 HB2 ASN A 75 -3.578 -6.581 7.918 1.00 34.22 H new ATOM 0 HB3 ASN A 75 -4.892 -7.472 8.661 1.00 34.22 H new ATOM 0 HD21 ASN A 75 -1.917 -9.601 7.311 1.00 3.22 H new ATOM 0 HD22 ASN A 75 -1.862 -7.912 7.826 1.00 3.22 H new ATOM 503 N LEU A 76 -5.285 -4.357 7.542 1.00 52.33 N ATOM 504 CA LEU A 76 -5.779 -3.153 8.215 1.00 44.33 C ATOM 505 C LEU A 76 -6.692 -2.299 7.325 1.00 41.11 C ATOM 506 O LEU A 76 -7.583 -1.615 7.822 1.00 44.02 O ATOM 507 CB LEU A 76 -4.586 -2.300 8.689 1.00 5.20 C ATOM 508 CG LEU A 76 -3.539 -3.066 9.523 1.00 25.04 C ATOM 509 CD1 LEU A 76 -2.294 -2.211 9.760 1.00 54.34 C ATOM 510 CD2 LEU A 76 -4.059 -3.631 10.843 1.00 14.11 C ATOM 0 H LEU A 76 -4.343 -4.260 7.163 1.00 52.33 H new ATOM 0 HA LEU A 76 -6.377 -3.487 9.063 1.00 44.33 H new ATOM 0 HB2 LEU A 76 -4.093 -1.872 7.816 1.00 5.20 H new ATOM 0 HB3 LEU A 76 -4.965 -1.467 9.282 1.00 5.20 H new ATOM 0 HG LEU A 76 -3.280 -3.934 8.917 1.00 25.04 H new ATOM 0 HD11 LEU A 76 -1.572 -2.775 10.350 1.00 54.34 H new ATOM 0 HD12 LEU A 76 -1.849 -1.943 8.802 1.00 54.34 H new ATOM 0 HD13 LEU A 76 -2.572 -1.304 10.297 1.00 54.34 H new ATOM 0 HD21 LEU A 76 -3.252 -4.152 11.359 1.00 14.11 H new ATOM 0 HD22 LEU A 76 -4.423 -2.816 11.469 1.00 14.11 H new ATOM 0 HD23 LEU A 76 -4.873 -4.328 10.645 1.00 14.11 H new ATOM 522 N ALA A 77 -6.510 -2.381 6.009 1.00 4.30 N ATOM 523 CA ALA A 77 -7.216 -1.659 4.972 1.00 72.53 C ATOM 524 C ALA A 77 -7.898 -2.616 3.985 1.00 64.43 C ATOM 525 O ALA A 77 -7.469 -2.741 2.833 1.00 70.41 O ATOM 526 CB ALA A 77 -6.228 -0.720 4.260 1.00 1.22 C ATOM 0 H ALA A 77 -5.806 -3.007 5.617 1.00 4.30 H new ATOM 0 HA ALA A 77 -8.011 -1.066 5.424 1.00 72.53 H new ATOM 0 HB1 ALA A 77 -6.749 -0.170 3.476 1.00 1.22 H new ATOM 0 HB2 ALA A 77 -5.811 -0.016 4.981 1.00 1.22 H new ATOM 0 HB3 ALA A 77 -5.423 -1.307 3.818 1.00 1.22 H new ATOM 532 N PRO A 78 -8.999 -3.279 4.376 1.00 55.22 N ATOM 533 CA PRO A 78 -9.728 -4.188 3.488 1.00 61.50 C ATOM 534 C PRO A 78 -10.491 -3.411 2.393 1.00 25.11 C ATOM 535 O PRO A 78 -11.127 -3.996 1.520 1.00 21.11 O ATOM 536 CB PRO A 78 -10.673 -4.960 4.412 1.00 11.54 C ATOM 537 CG PRO A 78 -10.944 -3.969 5.545 1.00 64.22 C ATOM 538 CD PRO A 78 -9.615 -3.227 5.693 1.00 41.15 C ATOM 0 HA PRO A 78 -9.063 -4.859 2.945 1.00 61.50 H new ATOM 0 HB2 PRO A 78 -11.592 -5.246 3.900 1.00 11.54 H new ATOM 0 HB3 PRO A 78 -10.214 -5.877 4.781 1.00 11.54 H new ATOM 0 HG2 PRO A 78 -11.759 -3.288 5.297 1.00 64.22 H new ATOM 0 HG3 PRO A 78 -11.224 -4.479 6.467 1.00 64.22 H new ATOM 0 HD2 PRO A 78 -9.773 -2.197 6.013 1.00 41.15 H new ATOM 0 HD3 PRO A 78 -8.981 -3.700 6.443 1.00 41.15 H new ATOM 546 N ASN A 79 -10.447 -2.077 2.449 1.00 44.21 N ATOM 547 CA ASN A 79 -11.074 -1.113 1.553 1.00 2.03 C ATOM 548 C ASN A 79 -10.098 -0.672 0.440 1.00 43.24 C ATOM 549 O ASN A 79 -10.279 0.392 -0.157 1.00 40.53 O ATOM 550 CB ASN A 79 -11.559 0.059 2.429 1.00 22.22 C ATOM 551 CG ASN A 79 -12.820 0.707 1.885 1.00 5.30 C ATOM 552 OD1 ASN A 79 -13.867 0.687 2.529 1.00 61.12 O ATOM 553 ND2 ASN A 79 -12.758 1.259 0.695 1.00 22.15 N ATOM 0 H ASN A 79 -9.925 -1.607 3.189 1.00 44.21 H new ATOM 0 HA ASN A 79 -11.923 -1.550 1.028 1.00 2.03 H new ATOM 0 HB2 ASN A 79 -11.746 -0.301 3.441 1.00 22.22 H new ATOM 0 HB3 ASN A 79 -10.770 0.808 2.498 1.00 22.22 H new ATOM 0 HD21 ASN A 79 -13.590 1.684 0.286 1.00 22.15 H new ATOM 0 HD22 ASN A 79 -11.878 1.263 0.180 1.00 22.15 H new ATOM 560 N LEU A 80 -9.028 -1.435 0.181 1.00 41.30 N ATOM 561 CA LEU A 80 -8.009 -1.150 -0.832 1.00 1.51 C ATOM 562 C LEU A 80 -7.693 -2.395 -1.655 1.00 65.34 C ATOM 563 O LEU A 80 -7.856 -3.518 -1.167 1.00 2.33 O ATOM 564 CB LEU A 80 -6.709 -0.700 -0.138 1.00 63.13 C ATOM 565 CG LEU A 80 -6.676 0.746 0.389 1.00 21.24 C ATOM 566 CD1 LEU A 80 -5.285 1.024 0.965 1.00 34.41 C ATOM 567 CD2 LEU A 80 -6.977 1.804 -0.682 1.00 74.05 C ATOM 0 H LEU A 80 -8.844 -2.299 0.691 1.00 41.30 H new ATOM 0 HA LEU A 80 -8.395 -0.369 -1.487 1.00 1.51 H new ATOM 0 HB2 LEU A 80 -6.519 -1.372 0.699 1.00 63.13 H new ATOM 0 HB3 LEU A 80 -5.886 -0.826 -0.841 1.00 63.13 H new ATOM 0 HG LEU A 80 -7.460 0.824 1.142 1.00 21.24 H new ATOM 0 HD11 LEU A 80 -5.245 2.046 1.343 1.00 34.41 H new ATOM 0 HD12 LEU A 80 -5.082 0.328 1.779 1.00 34.41 H new ATOM 0 HD13 LEU A 80 -4.536 0.897 0.184 1.00 34.41 H new ATOM 0 HD21 LEU A 80 -6.935 2.797 -0.234 1.00 74.05 H new ATOM 0 HD22 LEU A 80 -6.238 1.734 -1.480 1.00 74.05 H new ATOM 0 HD23 LEU A 80 -7.972 1.633 -1.093 1.00 74.05 H new ATOM 579 N HIS A 81 -7.212 -2.213 -2.891 1.00 4.23 N ATOM 580 CA HIS A 81 -6.843 -3.305 -3.782 1.00 43.15 C ATOM 581 C HIS A 81 -5.449 -3.783 -3.368 1.00 21.14 C ATOM 582 O HIS A 81 -4.602 -2.942 -3.046 1.00 4.13 O ATOM 583 CB HIS A 81 -6.778 -2.805 -5.224 1.00 42.12 C ATOM 584 CG HIS A 81 -6.752 -3.891 -6.257 1.00 44.54 C ATOM 585 ND1 HIS A 81 -5.595 -4.418 -6.817 1.00 44.35 N ATOM 586 CD2 HIS A 81 -7.841 -4.447 -6.858 1.00 13.31 C ATOM 587 CE1 HIS A 81 -6.014 -5.242 -7.794 1.00 64.11 C ATOM 588 NE2 HIS A 81 -7.356 -5.271 -7.849 1.00 72.32 N ATOM 0 H HIS A 81 -7.069 -1.289 -3.300 1.00 4.23 H new ATOM 0 HA HIS A 81 -7.578 -4.108 -3.717 1.00 43.15 H new ATOM 0 HB2 HIS A 81 -7.638 -2.163 -5.412 1.00 42.12 H new ATOM 0 HB3 HIS A 81 -5.887 -2.188 -5.342 1.00 42.12 H new ATOM 0 HD2 HIS A 81 -8.877 -4.276 -6.607 1.00 13.31 H new ATOM 0 HE1 HIS A 81 -5.361 -5.804 -8.445 1.00 64.11 H new ATOM 0 HE2 HIS A 81 -7.917 -5.809 -8.509 1.00 72.32 H new ATOM 596 N PRO A 82 -5.162 -5.091 -3.409 1.00 22.23 N ATOM 597 CA PRO A 82 -3.866 -5.623 -3.015 1.00 24.40 C ATOM 598 C PRO A 82 -2.735 -5.189 -3.944 1.00 24.33 C ATOM 599 O PRO A 82 -1.590 -5.060 -3.502 1.00 45.32 O ATOM 600 CB PRO A 82 -4.028 -7.146 -2.983 1.00 64.41 C ATOM 601 CG PRO A 82 -5.216 -7.405 -3.906 1.00 3.10 C ATOM 602 CD PRO A 82 -6.073 -6.151 -3.790 1.00 11.41 C ATOM 0 HA PRO A 82 -3.576 -5.232 -2.040 1.00 24.40 H new ATOM 0 HB2 PRO A 82 -3.129 -7.651 -3.336 1.00 64.41 H new ATOM 0 HB3 PRO A 82 -4.220 -7.507 -1.973 1.00 64.41 H new ATOM 0 HG2 PRO A 82 -4.891 -7.570 -4.933 1.00 3.10 H new ATOM 0 HG3 PRO A 82 -5.769 -8.293 -3.600 1.00 3.10 H new ATOM 0 HD2 PRO A 82 -6.565 -5.924 -4.736 1.00 11.41 H new ATOM 0 HD3 PRO A 82 -6.858 -6.280 -3.045 1.00 11.41 H new ATOM 610 N GLU A 83 -3.027 -4.937 -5.220 1.00 21.25 N ATOM 611 CA GLU A 83 -1.998 -4.545 -6.166 1.00 43.45 C ATOM 612 C GLU A 83 -1.585 -3.090 -5.947 1.00 0.53 C ATOM 613 O GLU A 83 -0.395 -2.771 -5.987 1.00 63.52 O ATOM 614 CB GLU A 83 -2.496 -4.807 -7.598 1.00 63.12 C ATOM 615 CG GLU A 83 -1.473 -5.516 -8.483 1.00 42.34 C ATOM 616 CD GLU A 83 -1.292 -6.986 -8.106 1.00 52.54 C ATOM 617 OE1 GLU A 83 -2.287 -7.747 -8.109 1.00 0.32 O ATOM 618 OE2 GLU A 83 -0.146 -7.401 -7.846 1.00 74.12 O ATOM 0 H GLU A 83 -3.965 -4.999 -5.615 1.00 21.25 H new ATOM 0 HA GLU A 83 -1.103 -5.146 -6.007 1.00 43.45 H new ATOM 0 HB2 GLU A 83 -3.404 -5.409 -7.553 1.00 63.12 H new ATOM 0 HB3 GLU A 83 -2.766 -3.857 -8.059 1.00 63.12 H new ATOM 0 HG2 GLU A 83 -1.789 -5.447 -9.524 1.00 42.34 H new ATOM 0 HG3 GLU A 83 -0.514 -5.004 -8.406 1.00 42.34 H new ATOM 625 N GLN A 84 -2.558 -2.203 -5.688 1.00 11.15 N ATOM 626 CA GLN A 84 -2.271 -0.793 -5.439 1.00 0.43 C ATOM 627 C GLN A 84 -1.350 -0.662 -4.219 1.00 63.33 C ATOM 628 O GLN A 84 -0.406 0.124 -4.240 1.00 63.52 O ATOM 629 CB GLN A 84 -3.551 -0.039 -5.083 1.00 5.52 C ATOM 630 CG GLN A 84 -4.617 0.224 -6.140 1.00 42.12 C ATOM 631 CD GLN A 84 -5.825 0.878 -5.456 1.00 54.41 C ATOM 632 OE1 GLN A 84 -6.732 0.227 -4.940 1.00 11.43 O ATOM 633 NE2 GLN A 84 -5.796 2.186 -5.301 1.00 13.44 N ATOM 0 H GLN A 84 -3.549 -2.443 -5.647 1.00 11.15 H new ATOM 0 HA GLN A 84 -1.814 -0.386 -6.341 1.00 0.43 H new ATOM 0 HB2 GLN A 84 -4.031 -0.587 -4.272 1.00 5.52 H new ATOM 0 HB3 GLN A 84 -3.252 0.929 -4.681 1.00 5.52 H new ATOM 0 HG2 GLN A 84 -4.224 0.875 -6.921 1.00 42.12 H new ATOM 0 HG3 GLN A 84 -4.912 -0.708 -6.621 1.00 42.12 H new ATOM 0 HE21 GLN A 84 -5.047 2.733 -5.726 1.00 13.44 H new ATOM 0 HE22 GLN A 84 -6.522 2.651 -4.756 1.00 13.44 H new ATOM 642 N ILE A 85 -1.612 -1.446 -3.162 1.00 14.52 N ATOM 643 CA ILE A 85 -0.845 -1.429 -1.923 1.00 23.31 C ATOM 644 C ILE A 85 0.633 -1.570 -2.254 1.00 15.44 C ATOM 645 O ILE A 85 1.407 -0.689 -1.902 1.00 70.24 O ATOM 646 CB ILE A 85 -1.338 -2.525 -0.961 1.00 54.35 C ATOM 647 CG1 ILE A 85 -2.748 -2.220 -0.426 1.00 53.55 C ATOM 648 CG2 ILE A 85 -0.379 -2.704 0.219 1.00 72.13 C ATOM 649 CD1 ILE A 85 -3.370 -3.440 0.248 1.00 53.23 C ATOM 0 H ILE A 85 -2.378 -2.119 -3.152 1.00 14.52 H new ATOM 0 HA ILE A 85 -0.990 -0.479 -1.408 1.00 23.31 H new ATOM 0 HB ILE A 85 -1.373 -3.450 -1.536 1.00 54.35 H new ATOM 0 HG12 ILE A 85 -2.697 -1.397 0.286 1.00 53.55 H new ATOM 0 HG13 ILE A 85 -3.386 -1.892 -1.247 1.00 53.55 H new ATOM 0 HG21 ILE A 85 -0.756 -3.485 0.879 1.00 72.13 H new ATOM 0 HG22 ILE A 85 0.606 -2.987 -0.152 1.00 72.13 H new ATOM 0 HG23 ILE A 85 -0.303 -1.767 0.771 1.00 72.13 H new ATOM 0 HD11 ILE A 85 -4.365 -3.186 0.613 1.00 53.23 H new ATOM 0 HD12 ILE A 85 -3.445 -4.255 -0.472 1.00 53.23 H new ATOM 0 HD13 ILE A 85 -2.745 -3.751 1.085 1.00 53.23 H new ATOM 661 N ARG A 86 1.030 -2.655 -2.927 1.00 4.01 N ATOM 662 CA ARG A 86 2.417 -2.902 -3.315 1.00 62.41 C ATOM 663 C ARG A 86 3.072 -1.644 -3.907 1.00 2.35 C ATOM 664 O ARG A 86 4.182 -1.295 -3.509 1.00 50.25 O ATOM 665 CB ARG A 86 2.445 -4.161 -4.207 1.00 72.34 C ATOM 666 CG ARG A 86 3.573 -4.220 -5.247 1.00 10.34 C ATOM 667 CD ARG A 86 3.075 -3.627 -6.571 1.00 13.14 C ATOM 668 NE ARG A 86 4.177 -3.071 -7.358 1.00 51.14 N ATOM 669 CZ ARG A 86 4.888 -3.766 -8.262 1.00 52.42 C ATOM 670 NH1 ARG A 86 4.581 -5.017 -8.573 1.00 73.54 N ATOM 671 NH2 ARG A 86 5.901 -3.205 -8.901 1.00 32.31 N ATOM 0 H ARG A 86 0.389 -3.392 -3.219 1.00 4.01 H new ATOM 0 HA ARG A 86 3.044 -3.115 -2.449 1.00 62.41 H new ATOM 0 HB2 ARG A 86 2.524 -5.037 -3.563 1.00 72.34 H new ATOM 0 HB3 ARG A 86 1.491 -4.234 -4.729 1.00 72.34 H new ATOM 0 HG2 ARG A 86 4.441 -3.665 -4.891 1.00 10.34 H new ATOM 0 HG3 ARG A 86 3.893 -5.251 -5.395 1.00 10.34 H new ATOM 0 HD2 ARG A 86 2.567 -4.399 -7.149 1.00 13.14 H new ATOM 0 HD3 ARG A 86 2.341 -2.847 -6.368 1.00 13.14 H new ATOM 0 HE ARG A 86 4.421 -2.092 -7.210 1.00 51.14 H new ATOM 0 HH11 ARG A 86 3.788 -5.475 -8.123 1.00 73.54 H new ATOM 0 HH12 ARG A 86 5.137 -5.522 -9.263 1.00 73.54 H new ATOM 0 HH21 ARG A 86 6.150 -2.235 -8.710 1.00 32.31 H new ATOM 0 HH22 ARG A 86 6.433 -3.743 -9.585 1.00 32.31 H new ATOM 685 N TYR A 87 2.404 -0.952 -4.827 1.00 41.41 N ATOM 686 CA TYR A 87 2.941 0.257 -5.443 1.00 34.22 C ATOM 687 C TYR A 87 3.117 1.378 -4.417 1.00 61.43 C ATOM 688 O TYR A 87 4.161 2.038 -4.356 1.00 41.15 O ATOM 689 CB TYR A 87 1.993 0.715 -6.554 1.00 40.10 C ATOM 690 CG TYR A 87 2.476 1.952 -7.277 1.00 32.33 C ATOM 691 CD1 TYR A 87 3.687 1.926 -7.992 1.00 25.12 C ATOM 692 CD2 TYR A 87 1.758 3.154 -7.154 1.00 45.34 C ATOM 693 CE1 TYR A 87 4.157 3.085 -8.628 1.00 73.11 C ATOM 694 CE2 TYR A 87 2.240 4.324 -7.764 1.00 34.43 C ATOM 695 CZ TYR A 87 3.431 4.292 -8.518 1.00 63.23 C ATOM 696 OH TYR A 87 3.925 5.432 -9.069 1.00 32.10 O ATOM 0 H TYR A 87 1.478 -1.213 -5.165 1.00 41.41 H new ATOM 0 HA TYR A 87 3.923 0.028 -5.856 1.00 34.22 H new ATOM 0 HB2 TYR A 87 1.870 -0.094 -7.274 1.00 40.10 H new ATOM 0 HB3 TYR A 87 1.010 0.913 -6.126 1.00 40.10 H new ATOM 0 HD1 TYR A 87 4.257 1.011 -8.052 1.00 25.12 H new ATOM 0 HD2 TYR A 87 0.837 3.178 -6.591 1.00 45.34 H new ATOM 0 HE1 TYR A 87 5.072 3.054 -9.201 1.00 73.11 H new ATOM 0 HE2 TYR A 87 1.697 5.251 -7.655 1.00 34.43 H new ATOM 0 HH TYR A 87 3.303 6.171 -8.904 1.00 32.10 H new ATOM 706 N SER A 88 2.075 1.612 -3.626 1.00 70.25 N ATOM 707 CA SER A 88 2.100 2.653 -2.611 1.00 21.20 C ATOM 708 C SER A 88 3.278 2.385 -1.685 1.00 10.35 C ATOM 709 O SER A 88 4.077 3.289 -1.490 1.00 3.45 O ATOM 710 CB SER A 88 0.757 2.758 -1.888 1.00 4.55 C ATOM 711 OG SER A 88 -0.227 3.231 -2.790 1.00 43.25 O ATOM 0 H SER A 88 1.200 1.090 -3.671 1.00 70.25 H new ATOM 0 HA SER A 88 2.245 3.632 -3.067 1.00 21.20 H new ATOM 0 HB2 SER A 88 0.467 1.784 -1.494 1.00 4.55 H new ATOM 0 HB3 SER A 88 0.841 3.434 -1.037 1.00 4.55 H new ATOM 0 HG SER A 88 -1.102 3.230 -2.349 1.00 43.25 H new ATOM 717 N LEU A 89 3.442 1.145 -1.214 1.00 2.31 N ATOM 718 CA LEU A 89 4.528 0.731 -0.334 1.00 74.45 C ATOM 719 C LEU A 89 5.887 1.012 -0.969 1.00 21.32 C ATOM 720 O LEU A 89 6.815 1.398 -0.268 1.00 1.41 O ATOM 721 CB LEU A 89 4.448 -0.765 -0.034 1.00 50.22 C ATOM 722 CG LEU A 89 3.226 -1.253 0.740 1.00 33.32 C ATOM 723 CD1 LEU A 89 3.215 -2.777 0.686 1.00 33.32 C ATOM 724 CD2 LEU A 89 3.250 -0.777 2.181 1.00 25.21 C ATOM 0 H LEU A 89 2.803 0.384 -1.443 1.00 2.31 H new ATOM 0 HA LEU A 89 4.424 1.303 0.588 1.00 74.45 H new ATOM 0 HB2 LEU A 89 4.486 -1.303 -0.981 1.00 50.22 H new ATOM 0 HB3 LEU A 89 5.339 -1.046 0.528 1.00 50.22 H new ATOM 0 HG LEU A 89 2.323 -0.845 0.286 1.00 33.32 H new ATOM 0 HD11 LEU A 89 2.350 -3.154 1.232 1.00 33.32 H new ATOM 0 HD12 LEU A 89 3.159 -3.104 -0.352 1.00 33.32 H new ATOM 0 HD13 LEU A 89 4.128 -3.164 1.139 1.00 33.32 H new ATOM 0 HD21 LEU A 89 2.365 -1.144 2.700 1.00 25.21 H new ATOM 0 HD22 LEU A 89 4.144 -1.157 2.675 1.00 25.21 H new ATOM 0 HD23 LEU A 89 3.259 0.313 2.204 1.00 25.21 H new ATOM 736 N GLU A 90 6.031 0.784 -2.278 1.00 1.22 N ATOM 737 CA GLU A 90 7.290 1.031 -2.979 1.00 40.44 C ATOM 738 C GLU A 90 7.606 2.529 -3.017 1.00 75.42 C ATOM 739 O GLU A 90 8.774 2.919 -3.034 1.00 43.14 O ATOM 740 CB GLU A 90 7.223 0.516 -4.428 1.00 3.12 C ATOM 741 CG GLU A 90 7.519 -0.985 -4.550 1.00 25.22 C ATOM 742 CD GLU A 90 8.188 -1.353 -5.878 1.00 3.21 C ATOM 743 OE1 GLU A 90 8.017 -0.640 -6.890 1.00 25.32 O ATOM 744 OE2 GLU A 90 8.886 -2.397 -5.938 1.00 62.42 O ATOM 0 H GLU A 90 5.285 0.427 -2.875 1.00 1.22 H new ATOM 0 HA GLU A 90 8.071 0.500 -2.435 1.00 40.44 H new ATOM 0 HB2 GLU A 90 6.232 0.718 -4.833 1.00 3.12 H new ATOM 0 HB3 GLU A 90 7.936 1.071 -5.038 1.00 3.12 H new ATOM 0 HG2 GLU A 90 8.164 -1.291 -3.727 1.00 25.22 H new ATOM 0 HG3 GLU A 90 6.588 -1.543 -4.451 1.00 25.22 H new ATOM 751 N ASN A 91 6.568 3.365 -3.061 1.00 51.14 N ATOM 752 CA ASN A 91 6.724 4.816 -3.109 1.00 72.35 C ATOM 753 C ASN A 91 7.066 5.405 -1.743 1.00 3.50 C ATOM 754 O ASN A 91 8.019 6.179 -1.624 1.00 63.24 O ATOM 755 CB ASN A 91 5.467 5.496 -3.662 1.00 13.52 C ATOM 756 CG ASN A 91 5.438 5.445 -5.179 1.00 41.44 C ATOM 757 OD1 ASN A 91 5.878 6.372 -5.852 1.00 23.33 O ATOM 758 ND2 ASN A 91 4.992 4.347 -5.756 1.00 54.30 N ATOM 0 H ASN A 91 5.597 3.054 -3.064 1.00 51.14 H new ATOM 0 HA ASN A 91 7.559 5.011 -3.782 1.00 72.35 H new ATOM 0 HB2 ASN A 91 4.579 5.006 -3.262 1.00 13.52 H new ATOM 0 HB3 ASN A 91 5.435 6.534 -3.330 1.00 13.52 H new ATOM 0 HD21 ASN A 91 5.010 4.261 -6.772 1.00 54.30 H new ATOM 0 HD22 ASN A 91 4.629 3.583 -5.186 1.00 54.30 H new ATOM 765 N THR A 92 6.297 5.056 -0.719 1.00 0.35 N ATOM 766 CA THR A 92 6.432 5.526 0.646 1.00 14.34 C ATOM 767 C THR A 92 7.625 4.887 1.382 1.00 43.13 C ATOM 768 O THR A 92 8.374 5.575 2.071 1.00 25.14 O ATOM 769 CB THR A 92 5.129 5.082 1.323 1.00 3.20 C ATOM 770 OG1 THR A 92 5.035 3.693 1.088 1.00 24.04 O ATOM 771 CG2 THR A 92 3.797 5.645 0.813 1.00 5.35 C ATOM 0 H THR A 92 5.522 4.402 -0.829 1.00 0.35 H new ATOM 0 HA THR A 92 6.608 6.601 0.669 1.00 14.34 H new ATOM 0 HB THR A 92 5.223 5.439 2.349 1.00 3.20 H new ATOM 0 HG1 THR A 92 4.565 3.535 0.243 1.00 24.04 H new ATOM 0 HG21 THR A 92 2.978 5.229 1.400 1.00 5.35 H new ATOM 0 HG22 THR A 92 3.799 6.731 0.911 1.00 5.35 H new ATOM 0 HG23 THR A 92 3.666 5.376 -0.235 1.00 5.35 H new ATOM 779 N GLY A 93 7.844 3.578 1.211 1.00 30.51 N ATOM 780 CA GLY A 93 8.914 2.790 1.807 1.00 71.12 C ATOM 781 C GLY A 93 8.614 2.145 3.157 1.00 71.40 C ATOM 782 O GLY A 93 9.406 1.307 3.579 1.00 44.10 O ATOM 0 H GLY A 93 7.239 3.012 0.616 1.00 30.51 H new ATOM 0 HA2 GLY A 93 9.188 2.002 1.106 1.00 71.12 H new ATOM 0 HA3 GLY A 93 9.787 3.432 1.922 1.00 71.12 H new ATOM 786 N SER A 94 7.533 2.483 3.867 1.00 11.25 N ATOM 787 CA SER A 94 7.251 1.863 5.173 1.00 64.41 C ATOM 788 C SER A 94 5.771 1.690 5.400 1.00 53.24 C ATOM 789 O SER A 94 5.083 2.696 5.340 1.00 53.22 O ATOM 790 CB SER A 94 7.840 2.710 6.290 1.00 63.22 C ATOM 791 OG SER A 94 8.162 1.868 7.380 1.00 22.32 O ATOM 0 H SER A 94 6.844 3.173 3.568 1.00 11.25 H new ATOM 0 HA SER A 94 7.712 0.875 5.175 1.00 64.41 H new ATOM 0 HB2 SER A 94 8.731 3.230 5.939 1.00 63.22 H new ATOM 0 HB3 SER A 94 7.127 3.473 6.601 1.00 63.22 H new ATOM 0 HG SER A 94 8.544 2.404 8.106 1.00 22.32 H new ATOM 797 N VAL A 95 5.264 0.481 5.658 1.00 13.42 N ATOM 798 CA VAL A 95 3.836 0.186 5.850 1.00 10.10 C ATOM 799 C VAL A 95 3.127 1.231 6.693 1.00 72.05 C ATOM 800 O VAL A 95 2.018 1.627 6.339 1.00 5.33 O ATOM 801 CB VAL A 95 3.610 -1.222 6.441 1.00 10.54 C ATOM 802 CG1 VAL A 95 2.128 -1.504 6.696 1.00 34.53 C ATOM 803 CG2 VAL A 95 4.187 -2.313 5.549 1.00 30.54 C ATOM 0 H VAL A 95 5.853 -0.348 5.742 1.00 13.42 H new ATOM 0 HA VAL A 95 3.395 0.215 4.854 1.00 10.10 H new ATOM 0 HB VAL A 95 4.137 -1.236 7.395 1.00 10.54 H new ATOM 0 HG11 VAL A 95 2.014 -2.505 7.112 1.00 34.53 H new ATOM 0 HG12 VAL A 95 1.734 -0.772 7.401 1.00 34.53 H new ATOM 0 HG13 VAL A 95 1.578 -1.436 5.757 1.00 34.53 H new ATOM 0 HG21 VAL A 95 4.006 -3.287 6.003 1.00 30.54 H new ATOM 0 HG22 VAL A 95 3.709 -2.274 4.570 1.00 30.54 H new ATOM 0 HG23 VAL A 95 5.260 -2.160 5.435 1.00 30.54 H new ATOM 813 N GLU A 96 3.782 1.674 7.756 1.00 22.00 N ATOM 814 CA GLU A 96 3.252 2.664 8.677 1.00 14.23 C ATOM 815 C GLU A 96 2.711 3.902 7.933 1.00 52.10 C ATOM 816 O GLU A 96 1.605 4.380 8.205 1.00 65.43 O ATOM 817 CB GLU A 96 4.313 2.923 9.764 1.00 73.53 C ATOM 818 CG GLU A 96 5.494 3.817 9.368 1.00 62.11 C ATOM 819 CD GLU A 96 6.351 4.165 10.591 1.00 70.40 C ATOM 820 OE1 GLU A 96 7.071 3.267 11.083 1.00 73.54 O ATOM 821 OE2 GLU A 96 6.277 5.335 11.044 1.00 13.24 O ATOM 0 H GLU A 96 4.715 1.348 8.006 1.00 22.00 H new ATOM 0 HA GLU A 96 2.365 2.299 9.196 1.00 14.23 H new ATOM 0 HB2 GLU A 96 3.817 3.374 10.624 1.00 73.53 H new ATOM 0 HB3 GLU A 96 4.708 1.961 10.091 1.00 73.53 H new ATOM 0 HG2 GLU A 96 6.106 3.309 8.623 1.00 62.11 H new ATOM 0 HG3 GLU A 96 5.124 4.732 8.906 1.00 62.11 H new ATOM 828 N GLU A 97 3.446 4.392 6.935 1.00 71.13 N ATOM 829 CA GLU A 97 3.040 5.546 6.150 1.00 11.31 C ATOM 830 C GLU A 97 1.808 5.187 5.313 1.00 24.15 C ATOM 831 O GLU A 97 0.882 5.982 5.230 1.00 43.43 O ATOM 832 CB GLU A 97 4.219 6.011 5.274 1.00 30.11 C ATOM 833 CG GLU A 97 3.886 7.223 4.396 1.00 3.14 C ATOM 834 CD GLU A 97 3.508 8.463 5.213 1.00 63.21 C ATOM 835 OE1 GLU A 97 4.298 8.831 6.112 1.00 43.52 O ATOM 836 OE2 GLU A 97 2.433 9.068 4.976 1.00 23.35 O ATOM 0 H GLU A 97 4.342 3.995 6.651 1.00 71.13 H new ATOM 0 HA GLU A 97 2.766 6.373 6.805 1.00 11.31 H new ATOM 0 HB2 GLU A 97 5.064 6.259 5.917 1.00 30.11 H new ATOM 0 HB3 GLU A 97 4.535 5.186 4.636 1.00 30.11 H new ATOM 0 HG2 GLU A 97 4.745 7.456 3.766 1.00 3.14 H new ATOM 0 HG3 GLU A 97 3.062 6.968 3.730 1.00 3.14 H new ATOM 843 N THR A 98 1.783 4.000 4.696 1.00 74.21 N ATOM 844 CA THR A 98 0.658 3.551 3.863 1.00 55.14 C ATOM 845 C THR A 98 -0.628 3.481 4.671 1.00 31.03 C ATOM 846 O THR A 98 -1.693 3.827 4.163 1.00 65.23 O ATOM 847 CB THR A 98 0.911 2.230 3.118 1.00 0.44 C ATOM 848 OG1 THR A 98 1.859 2.415 2.099 1.00 33.41 O ATOM 849 CG2 THR A 98 -0.262 1.805 2.254 1.00 20.41 C ATOM 0 H THR A 98 2.542 3.322 4.759 1.00 74.21 H new ATOM 0 HA THR A 98 0.552 4.309 3.087 1.00 55.14 H new ATOM 0 HB THR A 98 1.169 1.532 3.914 1.00 0.44 H new ATOM 0 HG1 THR A 98 1.783 1.689 1.446 1.00 33.41 H new ATOM 0 HG21 THR A 98 -0.024 0.866 1.754 1.00 20.41 H new ATOM 0 HG22 THR A 98 -1.144 1.669 2.880 1.00 20.41 H new ATOM 0 HG23 THR A 98 -0.461 2.574 1.507 1.00 20.41 H new ATOM 857 N VAL A 99 -0.547 3.034 5.913 1.00 40.34 N ATOM 858 CA VAL A 99 -1.720 2.932 6.755 1.00 54.12 C ATOM 859 C VAL A 99 -2.197 4.344 7.131 1.00 53.33 C ATOM 860 O VAL A 99 -3.404 4.592 7.106 1.00 22.32 O ATOM 861 CB VAL A 99 -1.396 1.998 7.938 1.00 14.13 C ATOM 862 CG1 VAL A 99 -2.595 1.835 8.863 1.00 3.11 C ATOM 863 CG2 VAL A 99 -1.030 0.577 7.461 1.00 40.11 C ATOM 0 H VAL A 99 0.321 2.736 6.358 1.00 40.34 H new ATOM 0 HA VAL A 99 -2.566 2.475 6.242 1.00 54.12 H new ATOM 0 HB VAL A 99 -0.557 2.464 8.456 1.00 14.13 H new ATOM 0 HG11 VAL A 99 -2.332 1.170 9.686 1.00 3.11 H new ATOM 0 HG12 VAL A 99 -2.883 2.808 9.260 1.00 3.11 H new ATOM 0 HG13 VAL A 99 -3.429 1.409 8.306 1.00 3.11 H new ATOM 0 HG21 VAL A 99 -0.808 -0.051 8.324 1.00 40.11 H new ATOM 0 HG22 VAL A 99 -1.868 0.152 6.908 1.00 40.11 H new ATOM 0 HG23 VAL A 99 -0.155 0.625 6.813 1.00 40.11 H new ATOM 873 N GLU A 100 -1.278 5.278 7.405 1.00 71.23 N ATOM 874 CA GLU A 100 -1.608 6.655 7.782 1.00 75.33 C ATOM 875 C GLU A 100 -2.259 7.411 6.624 1.00 60.31 C ATOM 876 O GLU A 100 -3.211 8.164 6.814 1.00 33.01 O ATOM 877 CB GLU A 100 -0.331 7.388 8.226 1.00 44.40 C ATOM 878 CG GLU A 100 0.025 7.119 9.691 1.00 62.54 C ATOM 879 CD GLU A 100 -0.961 7.763 10.666 1.00 22.33 C ATOM 880 OE1 GLU A 100 -0.953 9.010 10.778 1.00 1.03 O ATOM 881 OE2 GLU A 100 -1.734 7.023 11.319 1.00 30.04 O ATOM 0 H GLU A 100 -0.275 5.096 7.370 1.00 71.23 H new ATOM 0 HA GLU A 100 -2.322 6.619 8.605 1.00 75.33 H new ATOM 0 HB2 GLU A 100 0.500 7.079 7.592 1.00 44.40 H new ATOM 0 HB3 GLU A 100 -0.462 8.460 8.079 1.00 44.40 H new ATOM 0 HG2 GLU A 100 0.049 6.043 9.863 1.00 62.54 H new ATOM 0 HG3 GLU A 100 1.028 7.497 9.892 1.00 62.54 H new ATOM 888 N ARG A 101 -1.761 7.227 5.404 1.00 12.41 N ATOM 889 CA ARG A 101 -2.313 7.900 4.236 1.00 32.13 C ATOM 890 C ARG A 101 -3.632 7.237 3.837 1.00 42.31 C ATOM 891 O ARG A 101 -4.566 7.906 3.410 1.00 60.43 O ATOM 892 CB ARG A 101 -1.245 7.924 3.147 1.00 61.41 C ATOM 893 CG ARG A 101 -0.881 6.519 2.674 1.00 30.43 C ATOM 894 CD ARG A 101 0.390 6.441 1.839 1.00 1.43 C ATOM 895 NE ARG A 101 0.357 7.469 0.820 1.00 21.01 N ATOM 896 CZ ARG A 101 -0.327 7.476 -0.326 1.00 1.42 C ATOM 897 NH1 ARG A 101 -1.035 6.414 -0.695 1.00 63.31 N ATOM 898 NH2 ARG A 101 -0.336 8.559 -1.087 1.00 34.33 N ATOM 0 H ARG A 101 -0.972 6.614 5.200 1.00 12.41 H new ATOM 0 HA ARG A 101 -2.569 8.940 4.440 1.00 32.13 H new ATOM 0 HB2 ARG A 101 -1.603 8.510 2.301 1.00 61.41 H new ATOM 0 HB3 ARG A 101 -0.352 8.422 3.525 1.00 61.41 H new ATOM 0 HG2 ARG A 101 -0.768 5.874 3.546 1.00 30.43 H new ATOM 0 HG3 ARG A 101 -1.710 6.121 2.089 1.00 30.43 H new ATOM 0 HD2 ARG A 101 1.265 6.572 2.475 1.00 1.43 H new ATOM 0 HD3 ARG A 101 0.476 5.457 1.377 1.00 1.43 H new ATOM 0 HE ARG A 101 0.930 8.293 1.001 1.00 21.01 H new ATOM 0 HH11 ARG A 101 -1.059 5.585 -0.101 1.00 63.31 H new ATOM 0 HH12 ARG A 101 -1.555 6.427 -1.572 1.00 63.31 H new ATOM 0 HH21 ARG A 101 0.180 9.390 -0.798 1.00 34.33 H new ATOM 0 HH22 ARG A 101 -0.859 8.563 -1.963 1.00 34.33 H new ATOM 912 N TYR A 102 -3.742 5.922 3.994 1.00 54.21 N ATOM 913 CA TYR A 102 -4.968 5.185 3.682 1.00 32.11 C ATOM 914 C TYR A 102 -6.132 5.747 4.485 1.00 72.15 C ATOM 915 O TYR A 102 -7.116 6.191 3.896 1.00 62.22 O ATOM 916 CB TYR A 102 -4.802 3.697 3.986 1.00 72.35 C ATOM 917 CG TYR A 102 -6.081 2.975 4.358 1.00 54.05 C ATOM 918 CD1 TYR A 102 -7.118 2.845 3.420 1.00 11.23 C ATOM 919 CD2 TYR A 102 -6.259 2.518 5.676 1.00 44.03 C ATOM 920 CE1 TYR A 102 -8.319 2.214 3.782 1.00 21.12 C ATOM 921 CE2 TYR A 102 -7.455 1.876 6.042 1.00 50.31 C ATOM 922 CZ TYR A 102 -8.491 1.712 5.092 1.00 71.11 C ATOM 923 OH TYR A 102 -9.641 1.053 5.407 1.00 31.12 O ATOM 0 H TYR A 102 -2.985 5.334 4.341 1.00 54.21 H new ATOM 0 HA TYR A 102 -5.173 5.300 2.618 1.00 32.11 H new ATOM 0 HB2 TYR A 102 -4.367 3.209 3.114 1.00 72.35 H new ATOM 0 HB3 TYR A 102 -4.088 3.585 4.802 1.00 72.35 H new ATOM 0 HD1 TYR A 102 -6.992 3.231 2.419 1.00 11.23 H new ATOM 0 HD2 TYR A 102 -5.477 2.660 6.407 1.00 44.03 H new ATOM 0 HE1 TYR A 102 -9.113 2.112 3.058 1.00 21.12 H new ATOM 0 HE2 TYR A 102 -7.583 1.508 7.049 1.00 50.31 H new ATOM 0 HH TYR A 102 -9.609 0.768 6.344 1.00 31.12 H new ATOM 933 N LEU A 103 -6.014 5.760 5.815 1.00 40.14 N ATOM 934 CA LEU A 103 -7.063 6.270 6.686 1.00 23.33 C ATOM 935 C LEU A 103 -7.414 7.727 6.404 1.00 53.44 C ATOM 936 O LEU A 103 -8.520 8.149 6.734 1.00 2.03 O ATOM 937 CB LEU A 103 -6.734 6.009 8.165 1.00 44.33 C ATOM 938 CG LEU A 103 -5.439 6.658 8.698 1.00 72.42 C ATOM 939 CD1 LEU A 103 -5.594 8.130 9.092 1.00 2.33 C ATOM 940 CD2 LEU A 103 -4.946 5.881 9.922 1.00 74.40 C ATOM 0 H LEU A 103 -5.191 5.418 6.311 1.00 40.14 H new ATOM 0 HA LEU A 103 -7.969 5.710 6.456 1.00 23.33 H new ATOM 0 HB2 LEU A 103 -7.569 6.363 8.770 1.00 44.33 H new ATOM 0 HB3 LEU A 103 -6.665 4.932 8.316 1.00 44.33 H new ATOM 0 HG LEU A 103 -4.724 6.620 7.876 1.00 72.42 H new ATOM 0 HD11 LEU A 103 -4.640 8.512 9.456 1.00 2.33 H new ATOM 0 HD12 LEU A 103 -5.908 8.708 8.223 1.00 2.33 H new ATOM 0 HD13 LEU A 103 -6.344 8.219 9.878 1.00 2.33 H new ATOM 0 HD21 LEU A 103 -4.031 6.338 10.299 1.00 74.40 H new ATOM 0 HD22 LEU A 103 -5.710 5.903 10.699 1.00 74.40 H new ATOM 0 HD23 LEU A 103 -4.745 4.847 9.640 1.00 74.40 H new ATOM 952 N ARG A 104 -6.514 8.498 5.787 1.00 33.43 N ATOM 953 CA ARG A 104 -6.754 9.900 5.454 1.00 41.21 C ATOM 954 C ARG A 104 -7.371 10.034 4.055 1.00 42.23 C ATOM 955 O ARG A 104 -7.730 11.145 3.660 1.00 64.24 O ATOM 956 CB ARG A 104 -5.471 10.720 5.697 1.00 11.02 C ATOM 957 CG ARG A 104 -4.597 10.985 4.463 1.00 11.51 C ATOM 958 CD ARG A 104 -4.912 12.327 3.805 1.00 33.34 C ATOM 959 NE ARG A 104 -3.731 13.184 3.771 1.00 14.14 N ATOM 960 CZ ARG A 104 -3.630 14.352 3.141 1.00 61.44 C ATOM 961 NH1 ARG A 104 -4.687 14.883 2.528 1.00 41.40 N ATOM 962 NH2 ARG A 104 -2.446 14.950 3.162 1.00 14.42 N ATOM 0 H ARG A 104 -5.593 8.162 5.504 1.00 33.43 H new ATOM 0 HA ARG A 104 -7.504 10.330 6.118 1.00 41.21 H new ATOM 0 HB2 ARG A 104 -5.754 11.679 6.130 1.00 11.02 H new ATOM 0 HB3 ARG A 104 -4.867 10.200 6.441 1.00 11.02 H new ATOM 0 HG2 ARG A 104 -3.547 10.963 4.753 1.00 11.51 H new ATOM 0 HG3 ARG A 104 -4.744 10.184 3.738 1.00 11.51 H new ATOM 0 HD2 ARG A 104 -5.275 12.162 2.791 1.00 33.34 H new ATOM 0 HD3 ARG A 104 -5.712 12.826 4.353 1.00 33.34 H new ATOM 0 HE ARG A 104 -2.907 12.858 4.277 1.00 14.14 H new ATOM 0 HH11 ARG A 104 -5.582 14.394 2.539 1.00 41.40 H new ATOM 0 HH12 ARG A 104 -4.601 15.779 2.047 1.00 41.40 H new ATOM 0 HH21 ARG A 104 -1.662 14.513 3.647 1.00 14.42 H new ATOM 0 HH22 ARG A 104 -2.319 15.847 2.693 1.00 14.42 H new ATOM 976 N GLY A 105 -7.505 8.930 3.306 1.00 54.25 N ATOM 977 CA GLY A 105 -8.089 8.938 1.976 1.00 53.11 C ATOM 978 C GLY A 105 -7.152 9.536 0.937 1.00 43.53 C ATOM 979 O GLY A 105 -7.607 10.250 0.047 1.00 73.43 O ATOM 0 H GLY A 105 -7.206 8.005 3.617 1.00 54.25 H new ATOM 0 HA2 GLY A 105 -8.344 7.918 1.688 1.00 53.11 H new ATOM 0 HA3 GLY A 105 -9.019 9.507 1.993 1.00 53.11 H new ATOM 983 N ASP A 106 -5.847 9.292 1.051 1.00 3.42 N ATOM 984 CA ASP A 106 -4.840 9.801 0.114 1.00 72.04 C ATOM 985 C ASP A 106 -4.957 9.101 -1.260 1.00 54.20 C ATOM 986 O ASP A 106 -5.845 8.265 -1.484 1.00 61.42 O ATOM 987 CB ASP A 106 -3.455 9.591 0.735 1.00 12.32 C ATOM 988 CG ASP A 106 -2.431 10.670 0.387 1.00 22.21 C ATOM 989 OD1 ASP A 106 -2.158 10.912 -0.809 1.00 55.33 O ATOM 990 OD2 ASP A 106 -1.803 11.192 1.339 1.00 71.34 O ATOM 0 H ASP A 106 -5.452 8.729 1.804 1.00 3.42 H new ATOM 0 HA ASP A 106 -5.001 10.864 -0.063 1.00 72.04 H new ATOM 0 HB2 ASP A 106 -3.561 9.545 1.819 1.00 12.32 H new ATOM 0 HB3 ASP A 106 -3.069 8.624 0.411 1.00 12.32 H new ATOM 995 N GLU A 107 -4.084 9.438 -2.210 1.00 41.24 N ATOM 996 CA GLU A 107 -4.056 8.854 -3.549 1.00 24.14 C ATOM 997 C GLU A 107 -3.300 7.532 -3.532 1.00 23.43 C ATOM 998 O GLU A 107 -2.189 7.426 -2.997 1.00 41.03 O ATOM 999 CB GLU A 107 -3.403 9.819 -4.546 1.00 52.55 C ATOM 1000 CG GLU A 107 -4.464 10.659 -5.266 1.00 63.23 C ATOM 1001 CD GLU A 107 -5.274 9.888 -6.320 1.00 61.31 C ATOM 1002 OE1 GLU A 107 -5.032 8.693 -6.613 1.00 13.34 O ATOM 1003 OE2 GLU A 107 -6.161 10.503 -6.946 1.00 44.23 O ATOM 0 H GLU A 107 -3.360 10.142 -2.065 1.00 41.24 H new ATOM 0 HA GLU A 107 -5.083 8.671 -3.865 1.00 24.14 H new ATOM 0 HB2 GLU A 107 -2.708 10.475 -4.022 1.00 52.55 H new ATOM 0 HB3 GLU A 107 -2.821 9.256 -5.276 1.00 52.55 H new ATOM 0 HG2 GLU A 107 -5.151 11.068 -4.525 1.00 63.23 H new ATOM 0 HG3 GLU A 107 -3.975 11.505 -5.748 1.00 63.23 H new ATOM 1010 N PHE A 108 -3.907 6.509 -4.125 1.00 42.43 N ATOM 1011 CA PHE A 108 -3.369 5.169 -4.241 1.00 25.43 C ATOM 1012 C PHE A 108 -3.521 4.768 -5.702 1.00 14.21 C ATOM 1013 O PHE A 108 -4.637 4.561 -6.183 1.00 74.52 O ATOM 1014 CB PHE A 108 -4.115 4.200 -3.312 1.00 24.31 C ATOM 1015 CG PHE A 108 -3.722 4.248 -1.850 1.00 53.13 C ATOM 1016 CD1 PHE A 108 -4.145 5.295 -1.013 1.00 55.12 C ATOM 1017 CD2 PHE A 108 -2.973 3.197 -1.302 1.00 11.21 C ATOM 1018 CE1 PHE A 108 -3.782 5.318 0.343 1.00 64.25 C ATOM 1019 CE2 PHE A 108 -2.670 3.181 0.064 1.00 31.22 C ATOM 1020 CZ PHE A 108 -3.042 4.255 0.889 1.00 44.11 C ATOM 0 H PHE A 108 -4.827 6.601 -4.555 1.00 42.43 H new ATOM 0 HA PHE A 108 -2.322 5.135 -3.941 1.00 25.43 H new ATOM 0 HB2 PHE A 108 -5.183 4.405 -3.388 1.00 24.31 H new ATOM 0 HB3 PHE A 108 -3.958 3.185 -3.677 1.00 24.31 H new ATOM 0 HD1 PHE A 108 -4.755 6.089 -1.417 1.00 55.12 H new ATOM 0 HD2 PHE A 108 -2.628 2.395 -1.938 1.00 11.21 H new ATOM 0 HE1 PHE A 108 -4.071 6.152 0.966 1.00 64.25 H new ATOM 0 HE2 PHE A 108 -2.146 2.337 0.487 1.00 31.22 H new ATOM 0 HZ PHE A 108 -2.762 4.264 1.932 1.00 44.11 H new ATOM 1030 N SER A 109 -2.409 4.677 -6.413 1.00 13.20 N ATOM 1031 CA SER A 109 -2.376 4.284 -7.816 1.00 52.44 C ATOM 1032 C SER A 109 -2.061 2.796 -7.936 1.00 54.22 C ATOM 1033 O SER A 109 -1.662 2.151 -6.965 1.00 32.04 O ATOM 1034 CB SER A 109 -1.268 5.028 -8.570 1.00 5.22 C ATOM 1035 OG SER A 109 -1.324 6.435 -8.426 1.00 15.02 O ATOM 0 H SER A 109 -1.487 4.877 -6.026 1.00 13.20 H new ATOM 0 HA SER A 109 -3.352 4.521 -8.238 1.00 52.44 H new ATOM 0 HB2 SER A 109 -0.300 4.674 -8.216 1.00 5.22 H new ATOM 0 HB3 SER A 109 -1.331 4.778 -9.629 1.00 5.22 H new ATOM 0 HG SER A 109 -0.590 6.845 -8.929 1.00 15.02 H new ATOM 1041 N PHE A 110 -2.231 2.258 -9.139 1.00 40.32 N ATOM 1042 CA PHE A 110 -1.937 0.872 -9.449 1.00 33.31 C ATOM 1043 C PHE A 110 -0.480 0.811 -9.937 1.00 5.33 C ATOM 1044 O PHE A 110 0.032 1.815 -10.448 1.00 5.25 O ATOM 1045 CB PHE A 110 -2.934 0.368 -10.493 1.00 64.43 C ATOM 1046 CG PHE A 110 -4.282 0.033 -9.880 1.00 72.12 C ATOM 1047 CD1 PHE A 110 -5.207 1.047 -9.555 1.00 73.44 C ATOM 1048 CD2 PHE A 110 -4.599 -1.304 -9.586 1.00 72.44 C ATOM 1049 CE1 PHE A 110 -6.454 0.719 -8.997 1.00 53.54 C ATOM 1050 CE2 PHE A 110 -5.850 -1.633 -9.036 1.00 64.42 C ATOM 1051 CZ PHE A 110 -6.780 -0.622 -8.748 1.00 32.12 C ATOM 0 H PHE A 110 -2.584 2.786 -9.937 1.00 40.32 H new ATOM 0 HA PHE A 110 -2.040 0.223 -8.579 1.00 33.31 H new ATOM 0 HB2 PHE A 110 -3.065 1.127 -11.264 1.00 64.43 H new ATOM 0 HB3 PHE A 110 -2.529 -0.517 -10.983 1.00 64.43 H new ATOM 0 HD1 PHE A 110 -4.955 2.082 -9.736 1.00 73.44 H new ATOM 0 HD2 PHE A 110 -3.878 -2.083 -9.784 1.00 72.44 H new ATOM 0 HE1 PHE A 110 -7.162 1.500 -8.760 1.00 53.54 H new ATOM 0 HE2 PHE A 110 -6.096 -2.665 -8.835 1.00 64.42 H new ATOM 0 HZ PHE A 110 -7.745 -0.876 -8.335 1.00 32.12 H new ATOM 1061 N PRO A 111 0.197 -0.342 -9.828 1.00 45.20 N ATOM 1062 CA PRO A 111 1.588 -0.485 -10.251 1.00 14.31 C ATOM 1063 C PRO A 111 1.780 -0.425 -11.773 1.00 3.44 C ATOM 1064 O PRO A 111 0.803 -0.502 -12.528 1.00 33.55 O ATOM 1065 CB PRO A 111 2.031 -1.836 -9.681 1.00 1.44 C ATOM 1066 CG PRO A 111 0.750 -2.634 -9.480 1.00 44.20 C ATOM 1067 CD PRO A 111 -0.315 -1.571 -9.241 1.00 53.44 C ATOM 0 HA PRO A 111 2.189 0.347 -9.883 1.00 14.31 H new ATOM 0 HB2 PRO A 111 2.708 -2.347 -10.365 1.00 1.44 H new ATOM 0 HB3 PRO A 111 2.565 -1.708 -8.740 1.00 1.44 H new ATOM 0 HG2 PRO A 111 0.518 -3.242 -10.354 1.00 44.20 H new ATOM 0 HG3 PRO A 111 0.832 -3.314 -8.632 1.00 44.20 H new ATOM 0 HD2 PRO A 111 -1.261 -1.857 -9.701 1.00 53.44 H new ATOM 0 HD3 PRO A 111 -0.505 -1.443 -8.175 1.00 53.44 H new ATOM 1075 N PRO A 112 3.037 -0.310 -12.243 1.00 34.34 N ATOM 1076 CA PRO A 112 3.336 -0.273 -13.666 1.00 50.31 C ATOM 1077 C PRO A 112 2.920 -1.601 -14.294 1.00 21.32 C ATOM 1078 O PRO A 112 2.960 -2.651 -13.641 1.00 43.31 O ATOM 1079 CB PRO A 112 4.848 -0.050 -13.782 1.00 22.12 C ATOM 1080 CG PRO A 112 5.385 -0.535 -12.435 1.00 23.22 C ATOM 1081 CD PRO A 112 4.262 -0.201 -11.464 1.00 72.13 C ATOM 0 HA PRO A 112 2.798 0.520 -14.186 1.00 50.31 H new ATOM 0 HB2 PRO A 112 5.275 -0.615 -14.611 1.00 22.12 H new ATOM 0 HB3 PRO A 112 5.087 0.999 -13.955 1.00 22.12 H new ATOM 0 HG2 PRO A 112 5.599 -1.604 -12.449 1.00 23.22 H new ATOM 0 HG3 PRO A 112 6.312 -0.028 -12.166 1.00 23.22 H new ATOM 0 HD2 PRO A 112 4.254 -0.890 -10.620 1.00 72.13 H new ATOM 0 HD3 PRO A 112 4.381 0.803 -11.055 1.00 72.13 H new ATOM 1089 N GLY A 113 2.524 -1.571 -15.563 1.00 62.34 N ATOM 1090 CA GLY A 113 2.100 -2.765 -16.284 1.00 33.04 C ATOM 1091 C GLY A 113 0.685 -3.220 -15.918 1.00 21.22 C ATOM 1092 O GLY A 113 0.146 -4.081 -16.612 1.00 61.40 O ATOM 0 H GLY A 113 2.488 -0.717 -16.120 1.00 62.34 H new ATOM 0 HA2 GLY A 113 2.146 -2.570 -17.355 1.00 33.04 H new ATOM 0 HA3 GLY A 113 2.800 -3.574 -16.077 1.00 33.04 H new ATOM 1096 N PHE A 114 0.070 -2.687 -14.851 1.00 24.44 N ATOM 1097 CA PHE A 114 -1.290 -3.059 -14.472 1.00 72.51 C ATOM 1098 C PHE A 114 -2.280 -2.521 -15.525 1.00 63.40 C ATOM 1099 O PHE A 114 -3.401 -3.008 -15.679 1.00 32.34 O ATOM 1100 CB PHE A 114 -1.574 -2.495 -13.079 1.00 22.44 C ATOM 1101 CG PHE A 114 -2.890 -2.958 -12.515 1.00 2.44 C ATOM 1102 CD1 PHE A 114 -4.059 -2.249 -12.830 1.00 73.32 C ATOM 1103 CD2 PHE A 114 -2.950 -4.109 -11.713 1.00 30.12 C ATOM 1104 CE1 PHE A 114 -5.296 -2.697 -12.339 1.00 74.30 C ATOM 1105 CE2 PHE A 114 -4.188 -4.572 -11.237 1.00 13.53 C ATOM 1106 CZ PHE A 114 -5.362 -3.862 -11.551 1.00 25.44 C ATOM 0 H PHE A 114 0.500 -1.995 -14.237 1.00 24.44 H new ATOM 0 HA PHE A 114 -1.406 -4.142 -14.437 1.00 72.51 H new ATOM 0 HB2 PHE A 114 -0.771 -2.790 -12.403 1.00 22.44 H new ATOM 0 HB3 PHE A 114 -1.568 -1.406 -13.126 1.00 22.44 H new ATOM 0 HD1 PHE A 114 -4.008 -1.364 -13.447 1.00 73.32 H new ATOM 0 HD2 PHE A 114 -2.043 -4.639 -11.462 1.00 30.12 H new ATOM 0 HE1 PHE A 114 -6.198 -2.147 -12.566 1.00 74.30 H new ATOM 0 HE2 PHE A 114 -4.239 -5.467 -10.634 1.00 13.53 H new ATOM 0 HZ PHE A 114 -6.316 -4.212 -11.186 1.00 25.44 H new ATOM 1116 N GLU A 115 -1.856 -1.474 -16.217 1.00 60.21 N ATOM 1117 CA GLU A 115 -2.483 -0.735 -17.291 1.00 15.22 C ATOM 1118 C GLU A 115 -1.541 -0.879 -18.478 1.00 53.34 C ATOM 1119 O GLU A 115 -0.318 -1.040 -18.252 1.00 3.24 O ATOM 1120 CB GLU A 115 -2.617 0.747 -16.895 1.00 55.51 C ATOM 1121 CG GLU A 115 -3.556 1.042 -15.718 1.00 60.13 C ATOM 1122 CD GLU A 115 -5.053 0.974 -16.064 1.00 44.22 C ATOM 1123 OE1 GLU A 115 -5.460 0.281 -17.033 1.00 61.22 O ATOM 1124 OE2 GLU A 115 -5.859 1.566 -15.314 1.00 71.15 O ATOM 0 H GLU A 115 -0.942 -1.075 -16.005 1.00 60.21 H new ATOM 0 HA GLU A 115 -3.483 -1.105 -17.519 1.00 15.22 H new ATOM 0 HB2 GLU A 115 -1.626 1.129 -16.649 1.00 55.51 H new ATOM 0 HB3 GLU A 115 -2.967 1.305 -17.763 1.00 55.51 H new ATOM 0 HG2 GLU A 115 -3.348 0.332 -14.917 1.00 60.13 H new ATOM 0 HG3 GLU A 115 -3.330 2.035 -15.330 1.00 60.13 H new