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 -174:sc= 1.14 USER MOD Set 1.2: A 98 THR OG1 : rot 84:sc= 2.01 USER MOD Set 2.1: A 66 THR OG1 : rot -147:sc= 0.713 USER MOD Set 2.2: A 68 GLN : amide:sc= 0.0197 X(o=0.73,f=1.1) USER MOD Single : A 63 HIS : no HD1:sc= -0.0397 X(o=-0.04,f=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0525 USER MOD Single : A 69 MET CE :methyl 177:sc= 0 (180deg=-0.0125) USER MOD Single : A 72 THR OG1 : rot 78:sc= 1.01 USER MOD Single : A 74 GLN : amide:sc= 0.99 K(o=0.99,f=0) USER MOD Single : A 75 ASN : amide:sc= 0.486 K(o=0.49,f=-0.13) USER MOD Single : A 79 ASN : amide:sc= -0.287 X(o=-0.29,f=-0.38) USER MOD Single : A 81 HIS : no HD1:sc= -1.77 K(o=-1.8,f=-6.8!) USER MOD Single : A 84 GLN : amide:sc= -0.13 K(o=-0.13,f=-5.1!) USER MOD Single : A 87 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 SER OG : rot 76:sc= 0.0358 USER MOD Single : A 91 ASN : amide:sc= 0.958 K(o=0.96,f=0) USER MOD Single : A 94 SER OG : rot 180:sc= -0.0455 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 11.111 2.095 -3.314 1.00 64.21 N ATOM 303 CA HIS A 63 11.748 1.351 -2.237 1.00 32.35 C ATOM 304 C HIS A 63 11.472 -0.151 -2.388 1.00 32.33 C ATOM 305 O HIS A 63 10.512 -0.525 -3.071 1.00 62.34 O ATOM 306 CB HIS A 63 11.168 1.869 -0.907 1.00 4.23 C ATOM 307 CG HIS A 63 11.628 3.265 -0.580 1.00 13.23 C ATOM 308 ND1 HIS A 63 12.651 3.592 0.280 1.00 14.22 N ATOM 309 CD2 HIS A 63 11.158 4.424 -1.138 1.00 1.14 C ATOM 310 CE1 HIS A 63 12.813 4.925 0.207 1.00 14.15 C ATOM 311 NE2 HIS A 63 11.939 5.477 -0.650 1.00 15.54 N ATOM 0 HA HIS A 63 12.828 1.494 -2.264 1.00 32.35 H new ATOM 0 HB2 HIS A 63 10.079 1.852 -0.958 1.00 4.23 H new ATOM 0 HB3 HIS A 63 11.460 1.196 -0.101 1.00 4.23 H new ATOM 0 HD2 HIS A 63 10.333 4.510 -1.830 1.00 1.14 H new ATOM 0 HE1 HIS A 63 13.551 5.480 0.766 1.00 14.15 H new ATOM 0 HE2 HIS A 63 11.860 6.464 -0.895 1.00 15.54 H new ATOM 319 N PRO A 64 12.282 -1.027 -1.770 1.00 70.43 N ATOM 320 CA PRO A 64 12.100 -2.469 -1.821 1.00 15.12 C ATOM 321 C PRO A 64 10.939 -2.856 -0.898 1.00 75.21 C ATOM 322 O PRO A 64 10.860 -2.374 0.230 1.00 52.04 O ATOM 323 CB PRO A 64 13.424 -3.051 -1.305 1.00 13.22 C ATOM 324 CG PRO A 64 13.962 -1.988 -0.353 1.00 43.41 C ATOM 325 CD PRO A 64 13.450 -0.693 -0.971 1.00 41.32 C ATOM 0 HA PRO A 64 11.864 -2.838 -2.819 1.00 15.12 H new ATOM 0 HB2 PRO A 64 13.268 -4.000 -0.793 1.00 13.22 H new ATOM 0 HB3 PRO A 64 14.120 -3.241 -2.122 1.00 13.22 H new ATOM 0 HG2 PRO A 64 13.589 -2.127 0.662 1.00 43.41 H new ATOM 0 HG3 PRO A 64 15.050 -2.008 -0.298 1.00 43.41 H new ATOM 0 HD2 PRO A 64 13.191 0.027 -0.195 1.00 41.32 H new ATOM 0 HD3 PRO A 64 14.220 -0.232 -1.590 1.00 41.32 H new ATOM 333 N VAL A 65 10.021 -3.707 -1.357 1.00 0.42 N ATOM 334 CA VAL A 65 8.879 -4.178 -0.563 1.00 65.42 C ATOM 335 C VAL A 65 8.718 -5.682 -0.727 1.00 64.44 C ATOM 336 O VAL A 65 9.076 -6.239 -1.774 1.00 23.42 O ATOM 337 CB VAL A 65 7.585 -3.409 -0.877 1.00 23.23 C ATOM 338 CG1 VAL A 65 7.837 -1.905 -0.911 1.00 61.51 C ATOM 339 CG2 VAL A 65 6.877 -3.840 -2.170 1.00 61.33 C ATOM 0 H VAL A 65 10.047 -4.095 -2.300 1.00 0.42 H new ATOM 0 HA VAL A 65 9.088 -3.972 0.487 1.00 65.42 H new ATOM 0 HB VAL A 65 6.909 -3.663 -0.060 1.00 23.23 H new ATOM 0 HG11 VAL A 65 6.906 -1.385 -1.135 1.00 61.51 H new ATOM 0 HG12 VAL A 65 8.212 -1.577 0.059 1.00 61.51 H new ATOM 0 HG13 VAL A 65 8.574 -1.677 -1.681 1.00 61.51 H new ATOM 0 HG21 VAL A 65 5.976 -3.243 -2.308 1.00 61.33 H new ATOM 0 HG22 VAL A 65 7.545 -3.690 -3.018 1.00 61.33 H new ATOM 0 HG23 VAL A 65 6.607 -4.894 -2.103 1.00 61.33 H new ATOM 349 N THR A 66 8.154 -6.337 0.283 1.00 4.31 N ATOM 350 CA THR A 66 7.918 -7.765 0.310 1.00 2.01 C ATOM 351 C THR A 66 6.448 -8.058 0.594 1.00 2.43 C ATOM 352 O THR A 66 5.731 -7.208 1.124 1.00 41.40 O ATOM 353 CB THR A 66 8.843 -8.402 1.359 1.00 31.03 C ATOM 354 OG1 THR A 66 9.129 -7.515 2.434 1.00 65.21 O ATOM 355 CG2 THR A 66 10.162 -8.831 0.715 1.00 33.31 C ATOM 0 H THR A 66 7.840 -5.866 1.132 1.00 4.31 H new ATOM 0 HA THR A 66 8.145 -8.200 -0.663 1.00 2.01 H new ATOM 0 HB THR A 66 8.315 -9.268 1.757 1.00 31.03 H new ATOM 0 HG1 THR A 66 10.036 -7.684 2.765 1.00 65.21 H new ATOM 0 HG21 THR A 66 10.807 -9.280 1.470 1.00 33.31 H new ATOM 0 HG22 THR A 66 9.963 -9.559 -0.072 1.00 33.31 H new ATOM 0 HG23 THR A 66 10.658 -7.960 0.286 1.00 33.31 H new ATOM 363 N THR A 67 6.037 -9.293 0.323 1.00 41.24 N ATOM 364 CA THR A 67 4.698 -9.836 0.511 1.00 70.10 C ATOM 365 C THR A 67 4.105 -9.464 1.876 1.00 42.35 C ATOM 366 O THR A 67 2.986 -8.963 1.940 1.00 61.24 O ATOM 367 CB THR A 67 4.820 -11.364 0.378 1.00 61.21 C ATOM 368 OG1 THR A 67 5.521 -11.688 -0.805 1.00 51.13 O ATOM 369 CG2 THR A 67 3.469 -12.074 0.330 1.00 62.53 C ATOM 0 H THR A 67 6.677 -9.989 -0.061 1.00 41.24 H new ATOM 0 HA THR A 67 4.022 -9.418 -0.235 1.00 70.10 H new ATOM 0 HB THR A 67 5.352 -11.703 1.267 1.00 61.21 H new ATOM 0 HG1 THR A 67 5.597 -12.662 -0.884 1.00 51.13 H new ATOM 0 HG21 THR A 67 3.626 -13.149 0.236 1.00 62.53 H new ATOM 0 HG22 THR A 67 2.916 -11.867 1.246 1.00 62.53 H new ATOM 0 HG23 THR A 67 2.899 -11.714 -0.527 1.00 62.53 H new ATOM 377 N GLN A 68 4.876 -9.636 2.952 1.00 55.22 N ATOM 378 CA GLN A 68 4.440 -9.350 4.315 1.00 61.44 C ATOM 379 C GLN A 68 3.987 -7.909 4.498 1.00 31.53 C ATOM 380 O GLN A 68 3.072 -7.652 5.272 1.00 51.32 O ATOM 381 CB GLN A 68 5.559 -9.722 5.297 1.00 22.33 C ATOM 382 CG GLN A 68 6.865 -8.923 5.107 1.00 23.10 C ATOM 383 CD GLN A 68 8.096 -9.821 5.243 1.00 50.34 C ATOM 384 OE1 GLN A 68 8.179 -10.691 6.109 1.00 13.30 O ATOM 385 NE2 GLN A 68 9.050 -9.656 4.351 1.00 2.21 N ATOM 0 H GLN A 68 5.834 -9.983 2.897 1.00 55.22 H new ATOM 0 HA GLN A 68 3.562 -9.961 4.524 1.00 61.44 H new ATOM 0 HB2 GLN A 68 5.199 -9.569 6.314 1.00 22.33 H new ATOM 0 HB3 GLN A 68 5.779 -10.784 5.193 1.00 22.33 H new ATOM 0 HG2 GLN A 68 6.864 -8.451 4.125 1.00 23.10 H new ATOM 0 HG3 GLN A 68 6.914 -8.123 5.845 1.00 23.10 H new ATOM 0 HE21 GLN A 68 8.964 -8.929 3.640 1.00 2.21 H new ATOM 0 HE22 GLN A 68 9.875 -10.255 4.370 1.00 2.21 H new ATOM 394 N MET A 69 4.614 -6.958 3.806 1.00 63.11 N ATOM 395 CA MET A 69 4.214 -5.568 3.940 1.00 43.25 C ATOM 396 C MET A 69 2.813 -5.391 3.335 1.00 14.10 C ATOM 397 O MET A 69 1.976 -4.672 3.888 1.00 74.53 O ATOM 398 CB MET A 69 5.277 -4.693 3.263 1.00 64.20 C ATOM 399 CG MET A 69 6.636 -4.805 3.964 1.00 5.41 C ATOM 400 SD MET A 69 8.035 -4.070 3.076 1.00 55.42 S ATOM 401 CE MET A 69 7.522 -2.333 2.977 1.00 3.40 C ATOM 0 H MET A 69 5.386 -7.125 3.160 1.00 63.11 H new ATOM 0 HA MET A 69 4.151 -5.262 4.984 1.00 43.25 H new ATOM 0 HB2 MET A 69 5.381 -4.989 2.219 1.00 64.20 H new ATOM 0 HB3 MET A 69 4.950 -3.653 3.268 1.00 64.20 H new ATOM 0 HG2 MET A 69 6.560 -4.332 4.943 1.00 5.41 H new ATOM 0 HG3 MET A 69 6.851 -5.860 4.136 1.00 5.41 H new ATOM 0 HE1 MET A 69 8.310 -1.748 2.503 1.00 3.40 H new ATOM 0 HE2 MET A 69 6.608 -2.257 2.388 1.00 3.40 H new ATOM 0 HE3 MET A 69 7.340 -1.950 3.981 1.00 3.40 H new ATOM 411 N VAL A 70 2.564 -6.062 2.204 1.00 10.43 N ATOM 412 CA VAL A 70 1.304 -6.033 1.475 1.00 71.20 C ATOM 413 C VAL A 70 0.162 -6.513 2.364 1.00 42.24 C ATOM 414 O VAL A 70 -0.803 -5.777 2.566 1.00 52.52 O ATOM 415 CB VAL A 70 1.374 -6.855 0.163 1.00 10.35 C ATOM 416 CG1 VAL A 70 0.145 -6.600 -0.712 1.00 13.51 C ATOM 417 CG2 VAL A 70 2.647 -6.586 -0.649 1.00 3.25 C ATOM 0 H VAL A 70 3.263 -6.659 1.761 1.00 10.43 H new ATOM 0 HA VAL A 70 1.111 -4.998 1.191 1.00 71.20 H new ATOM 0 HB VAL A 70 1.396 -7.901 0.468 1.00 10.35 H new ATOM 0 HG11 VAL A 70 0.220 -7.189 -1.626 1.00 13.51 H new ATOM 0 HG12 VAL A 70 -0.755 -6.887 -0.168 1.00 13.51 H new ATOM 0 HG13 VAL A 70 0.093 -5.541 -0.966 1.00 13.51 H new ATOM 0 HG21 VAL A 70 2.635 -7.192 -1.555 1.00 3.25 H new ATOM 0 HG22 VAL A 70 2.690 -5.531 -0.918 1.00 3.25 H new ATOM 0 HG23 VAL A 70 3.521 -6.844 -0.051 1.00 3.25 H new ATOM 427 N GLU A 71 0.271 -7.733 2.895 1.00 35.21 N ATOM 428 CA GLU A 71 -0.766 -8.304 3.745 1.00 42.04 C ATOM 429 C GLU A 71 -0.998 -7.411 4.955 1.00 61.24 C ATOM 430 O GLU A 71 -2.156 -7.162 5.273 1.00 32.24 O ATOM 431 CB GLU A 71 -0.494 -9.771 4.131 1.00 72.33 C ATOM 432 CG GLU A 71 0.950 -10.048 4.514 1.00 62.21 C ATOM 433 CD GLU A 71 1.201 -11.402 5.189 1.00 24.21 C ATOM 434 OE1 GLU A 71 0.720 -12.450 4.685 1.00 70.32 O ATOM 435 OE2 GLU A 71 1.946 -11.439 6.198 1.00 24.51 O ATOM 0 H GLU A 71 1.074 -8.345 2.748 1.00 35.21 H new ATOM 0 HA GLU A 71 -1.688 -8.338 3.165 1.00 42.04 H new ATOM 0 HB2 GLU A 71 -1.140 -10.043 4.966 1.00 72.33 H new ATOM 0 HB3 GLU A 71 -0.768 -10.414 3.294 1.00 72.33 H new ATOM 0 HG2 GLU A 71 1.565 -9.989 3.616 1.00 62.21 H new ATOM 0 HG3 GLU A 71 1.289 -9.258 5.184 1.00 62.21 H new ATOM 442 N THR A 72 0.042 -6.870 5.597 1.00 43.31 N ATOM 443 CA THR A 72 -0.170 -6.005 6.760 1.00 14.11 C ATOM 444 C THR A 72 -1.100 -4.844 6.383 1.00 74.22 C ATOM 445 O THR A 72 -2.196 -4.743 6.949 1.00 41.34 O ATOM 446 CB THR A 72 1.167 -5.563 7.351 1.00 74.45 C ATOM 447 OG1 THR A 72 1.927 -6.708 7.671 1.00 21.44 O ATOM 448 CG2 THR A 72 0.950 -4.785 8.644 1.00 20.10 C ATOM 0 H THR A 72 1.018 -7.011 5.338 1.00 43.31 H new ATOM 0 HA THR A 72 -0.673 -6.558 7.553 1.00 14.11 H new ATOM 0 HB THR A 72 1.676 -4.935 6.620 1.00 74.45 H new ATOM 0 HG1 THR A 72 2.327 -7.074 6.854 1.00 21.44 H new ATOM 0 HG21 THR A 72 1.914 -4.478 9.050 1.00 20.10 H new ATOM 0 HG22 THR A 72 0.345 -3.902 8.440 1.00 20.10 H new ATOM 0 HG23 THR A 72 0.436 -5.418 9.367 1.00 20.10 H new ATOM 456 N VAL A 73 -0.708 -4.011 5.407 1.00 2.21 N ATOM 457 CA VAL A 73 -1.560 -2.907 4.971 1.00 2.42 C ATOM 458 C VAL A 73 -2.956 -3.424 4.646 1.00 75.55 C ATOM 459 O VAL A 73 -3.925 -2.849 5.125 1.00 70.32 O ATOM 460 CB VAL A 73 -1.002 -2.219 3.717 1.00 52.34 C ATOM 461 CG1 VAL A 73 -1.986 -1.192 3.140 1.00 61.34 C ATOM 462 CG2 VAL A 73 0.308 -1.496 3.981 1.00 13.23 C ATOM 0 H VAL A 73 0.182 -4.083 4.914 1.00 2.21 H new ATOM 0 HA VAL A 73 -1.594 -2.185 5.787 1.00 2.42 H new ATOM 0 HB VAL A 73 -0.837 -3.027 3.004 1.00 52.34 H new ATOM 0 HG11 VAL A 73 -1.551 -0.729 2.254 1.00 61.34 H new ATOM 0 HG12 VAL A 73 -2.916 -1.692 2.869 1.00 61.34 H new ATOM 0 HG13 VAL A 73 -2.191 -0.425 3.887 1.00 61.34 H new ATOM 0 HG21 VAL A 73 0.657 -1.028 3.061 1.00 13.23 H new ATOM 0 HG22 VAL A 73 0.154 -0.731 4.742 1.00 13.23 H new ATOM 0 HG23 VAL A 73 1.054 -2.210 4.330 1.00 13.23 H new ATOM 472 N GLN A 74 -3.066 -4.487 3.849 1.00 23.21 N ATOM 473 CA GLN A 74 -4.346 -5.067 3.450 1.00 41.55 C ATOM 474 C GLN A 74 -5.253 -5.346 4.649 1.00 73.13 C ATOM 475 O GLN A 74 -6.428 -4.980 4.612 1.00 31.11 O ATOM 476 CB GLN A 74 -4.120 -6.342 2.623 1.00 72.23 C ATOM 477 CG GLN A 74 -5.420 -6.908 2.032 1.00 43.43 C ATOM 478 CD GLN A 74 -5.899 -6.188 0.777 1.00 63.33 C ATOM 479 OE1 GLN A 74 -5.690 -6.682 -0.331 1.00 54.22 O ATOM 480 NE2 GLN A 74 -6.555 -5.042 0.896 1.00 21.35 N ATOM 0 H GLN A 74 -2.259 -4.974 3.459 1.00 23.21 H new ATOM 0 HA GLN A 74 -4.860 -4.332 2.830 1.00 41.55 H new ATOM 0 HB2 GLN A 74 -3.423 -6.125 1.814 1.00 72.23 H new ATOM 0 HB3 GLN A 74 -3.653 -7.099 3.252 1.00 72.23 H new ATOM 0 HG2 GLN A 74 -5.271 -7.962 1.799 1.00 43.43 H new ATOM 0 HG3 GLN A 74 -6.203 -6.856 2.789 1.00 43.43 H new ATOM 0 HE21 GLN A 74 -6.722 -4.643 1.820 1.00 21.35 H new ATOM 0 HE22 GLN A 74 -6.893 -4.559 0.064 1.00 21.35 H new ATOM 489 N ASN A 75 -4.734 -5.987 5.699 1.00 62.44 N ATOM 490 CA ASN A 75 -5.511 -6.299 6.893 1.00 34.22 C ATOM 491 C ASN A 75 -6.037 -5.009 7.509 1.00 53.13 C ATOM 492 O ASN A 75 -7.210 -4.943 7.895 1.00 52.15 O ATOM 493 CB ASN A 75 -4.676 -7.046 7.944 1.00 24.33 C ATOM 494 CG ASN A 75 -4.441 -8.500 7.579 1.00 20.52 C ATOM 495 OD1 ASN A 75 -5.298 -9.355 7.796 1.00 42.22 O ATOM 496 ND2 ASN A 75 -3.282 -8.830 7.047 1.00 0.11 N ATOM 0 H ASN A 75 -3.765 -6.302 5.742 1.00 62.44 H new ATOM 0 HA ASN A 75 -6.334 -6.946 6.589 1.00 34.22 H new ATOM 0 HB2 ASN A 75 -3.715 -6.545 8.062 1.00 24.33 H new ATOM 0 HB3 ASN A 75 -5.182 -6.995 8.908 1.00 24.33 H new ATOM 0 HD21 ASN A 75 -3.088 -9.803 6.811 1.00 0.11 H new ATOM 0 HD22 ASN A 75 -2.579 -8.112 6.871 1.00 0.11 H new ATOM 503 N LEU A 76 -5.187 -3.978 7.584 1.00 22.02 N ATOM 504 CA LEU A 76 -5.552 -2.687 8.169 1.00 71.41 C ATOM 505 C LEU A 76 -6.348 -1.794 7.203 1.00 13.53 C ATOM 506 O LEU A 76 -6.976 -0.829 7.647 1.00 73.11 O ATOM 507 CB LEU A 76 -4.307 -1.928 8.667 1.00 35.52 C ATOM 508 CG LEU A 76 -3.279 -2.716 9.519 1.00 10.30 C ATOM 509 CD1 LEU A 76 -2.432 -1.748 10.348 1.00 2.41 C ATOM 510 CD2 LEU A 76 -3.856 -3.763 10.481 1.00 32.04 C ATOM 0 H LEU A 76 -4.227 -4.018 7.240 1.00 22.02 H new ATOM 0 HA LEU A 76 -6.200 -2.917 9.015 1.00 71.41 H new ATOM 0 HB2 LEU A 76 -3.786 -1.529 7.796 1.00 35.52 H new ATOM 0 HB3 LEU A 76 -4.646 -1.075 9.254 1.00 35.52 H new ATOM 0 HG LEU A 76 -2.698 -3.265 8.778 1.00 10.30 H new ATOM 0 HD11 LEU A 76 -1.713 -2.311 10.943 1.00 2.41 H new ATOM 0 HD12 LEU A 76 -1.899 -1.069 9.682 1.00 2.41 H new ATOM 0 HD13 LEU A 76 -3.080 -1.173 11.010 1.00 2.41 H new ATOM 0 HD21 LEU A 76 -3.043 -4.248 11.021 1.00 32.04 H new ATOM 0 HD22 LEU A 76 -4.524 -3.276 11.191 1.00 32.04 H new ATOM 0 HD23 LEU A 76 -4.412 -4.510 9.915 1.00 32.04 H new ATOM 522 N ALA A 77 -6.401 -2.120 5.912 1.00 4.20 N ATOM 523 CA ALA A 77 -7.088 -1.395 4.853 1.00 2.03 C ATOM 524 C ALA A 77 -7.773 -2.371 3.874 1.00 11.42 C ATOM 525 O ALA A 77 -7.386 -2.460 2.704 1.00 71.33 O ATOM 526 CB ALA A 77 -6.073 -0.483 4.145 1.00 32.21 C ATOM 0 H ALA A 77 -5.932 -2.954 5.559 1.00 4.20 H new ATOM 0 HA ALA A 77 -7.880 -0.777 5.276 1.00 2.03 H new ATOM 0 HB1 ALA A 77 -6.573 0.068 3.348 1.00 32.21 H new ATOM 0 HB2 ALA A 77 -5.653 0.220 4.864 1.00 32.21 H new ATOM 0 HB3 ALA A 77 -5.273 -1.090 3.721 1.00 32.21 H new ATOM 532 N PRO A 78 -8.845 -3.070 4.292 1.00 14.34 N ATOM 533 CA PRO A 78 -9.565 -4.017 3.440 1.00 52.13 C ATOM 534 C PRO A 78 -10.325 -3.339 2.284 1.00 72.33 C ATOM 535 O PRO A 78 -10.982 -4.012 1.492 1.00 64.13 O ATOM 536 CB PRO A 78 -10.481 -4.796 4.385 1.00 35.41 C ATOM 537 CG PRO A 78 -10.726 -3.825 5.532 1.00 51.21 C ATOM 538 CD PRO A 78 -9.412 -3.058 5.630 1.00 72.53 C ATOM 0 HA PRO A 78 -8.874 -4.682 2.922 1.00 52.13 H new ATOM 0 HB2 PRO A 78 -11.412 -5.081 3.896 1.00 35.41 H new ATOM 0 HB3 PRO A 78 -10.009 -5.715 4.732 1.00 35.41 H new ATOM 0 HG2 PRO A 78 -11.565 -3.161 5.324 1.00 51.21 H new ATOM 0 HG3 PRO A 78 -10.956 -4.349 6.460 1.00 51.21 H new ATOM 0 HD2 PRO A 78 -9.580 -2.038 5.974 1.00 72.53 H new ATOM 0 HD3 PRO A 78 -8.737 -3.529 6.345 1.00 72.53 H new ATOM 546 N ASN A 79 -10.308 -2.006 2.204 1.00 53.33 N ATOM 547 CA ASN A 79 -10.943 -1.206 1.154 1.00 50.42 C ATOM 548 C ASN A 79 -9.995 -1.044 -0.046 1.00 41.40 C ATOM 549 O ASN A 79 -10.404 -0.543 -1.094 1.00 52.11 O ATOM 550 CB ASN A 79 -11.291 0.178 1.733 1.00 53.50 C ATOM 551 CG ASN A 79 -11.814 1.151 0.683 1.00 14.33 C ATOM 552 OD1 ASN A 79 -11.199 2.184 0.442 1.00 44.01 O ATOM 553 ND2 ASN A 79 -12.934 0.859 0.043 1.00 3.52 N ATOM 0 H ASN A 79 -9.831 -1.431 2.898 1.00 53.33 H new ATOM 0 HA ASN A 79 -11.847 -1.709 0.811 1.00 50.42 H new ATOM 0 HB2 ASN A 79 -12.041 0.060 2.516 1.00 53.50 H new ATOM 0 HB3 ASN A 79 -10.404 0.602 2.203 1.00 53.50 H new ATOM 0 HD21 ASN A 79 -13.299 1.498 -0.664 1.00 3.52 H new ATOM 0 HD22 ASN A 79 -13.433 -0.005 0.256 1.00 3.52 H new ATOM 560 N LEU A 80 -8.722 -1.420 0.097 1.00 22.20 N ATOM 561 CA LEU A 80 -7.727 -1.293 -0.958 1.00 22.14 C ATOM 562 C LEU A 80 -7.528 -2.591 -1.721 1.00 62.13 C ATOM 563 O LEU A 80 -7.834 -3.683 -1.232 1.00 63.42 O ATOM 564 CB LEU A 80 -6.403 -0.826 -0.339 1.00 23.14 C ATOM 565 CG LEU A 80 -6.478 0.603 0.232 1.00 62.34 C ATOM 566 CD1 LEU A 80 -5.142 0.950 0.876 1.00 5.13 C ATOM 567 CD2 LEU A 80 -6.824 1.665 -0.827 1.00 33.45 C ATOM 0 H LEU A 80 -8.355 -1.824 0.958 1.00 22.20 H new ATOM 0 HA LEU A 80 -8.085 -0.558 -1.679 1.00 22.14 H new ATOM 0 HB2 LEU A 80 -6.117 -1.515 0.456 1.00 23.14 H new ATOM 0 HB3 LEU A 80 -5.619 -0.869 -1.095 1.00 23.14 H new ATOM 0 HG LEU A 80 -7.285 0.614 0.964 1.00 62.34 H new ATOM 0 HD11 LEU A 80 -5.186 1.960 1.283 1.00 5.13 H new ATOM 0 HD12 LEU A 80 -4.931 0.244 1.679 1.00 5.13 H new ATOM 0 HD13 LEU A 80 -4.352 0.895 0.127 1.00 5.13 H new ATOM 0 HD21 LEU A 80 -6.861 2.648 -0.358 1.00 33.45 H new ATOM 0 HD22 LEU A 80 -6.062 1.663 -1.607 1.00 33.45 H new ATOM 0 HD23 LEU A 80 -7.795 1.437 -1.268 1.00 33.45 H new ATOM 579 N HIS A 81 -7.002 -2.454 -2.936 1.00 11.34 N ATOM 580 CA HIS A 81 -6.715 -3.565 -3.825 1.00 14.20 C ATOM 581 C HIS A 81 -5.366 -4.165 -3.412 1.00 44.23 C ATOM 582 O HIS A 81 -4.475 -3.409 -3.007 1.00 45.10 O ATOM 583 CB HIS A 81 -6.649 -3.002 -5.241 1.00 31.35 C ATOM 584 CG HIS A 81 -6.606 -4.018 -6.335 1.00 24.53 C ATOM 585 ND1 HIS A 81 -5.446 -4.533 -6.900 1.00 51.42 N ATOM 586 CD2 HIS A 81 -7.687 -4.528 -6.982 1.00 73.23 C ATOM 587 CE1 HIS A 81 -5.857 -5.312 -7.916 1.00 14.22 C ATOM 588 NE2 HIS A 81 -7.198 -5.336 -7.980 1.00 13.32 N ATOM 0 H HIS A 81 -6.760 -1.546 -3.333 1.00 11.34 H new ATOM 0 HA HIS A 81 -7.476 -4.344 -3.776 1.00 14.20 H new ATOM 0 HB2 HIS A 81 -7.516 -2.360 -5.399 1.00 31.35 H new ATOM 0 HB3 HIS A 81 -5.765 -2.370 -5.321 1.00 31.35 H new ATOM 0 HD2 HIS A 81 -8.726 -4.336 -6.756 1.00 73.23 H new ATOM 0 HE1 HIS A 81 -5.200 -5.845 -8.587 1.00 14.22 H new ATOM 0 HE2 HIS A 81 -7.756 -5.862 -8.652 1.00 13.32 H new ATOM 596 N PRO A 82 -5.152 -5.482 -3.552 1.00 53.32 N ATOM 597 CA PRO A 82 -3.898 -6.115 -3.163 1.00 72.42 C ATOM 598 C PRO A 82 -2.708 -5.626 -3.984 1.00 52.32 C ATOM 599 O PRO A 82 -1.579 -5.577 -3.491 1.00 71.34 O ATOM 600 CB PRO A 82 -4.130 -7.617 -3.361 1.00 21.40 C ATOM 601 CG PRO A 82 -5.292 -7.713 -4.343 1.00 21.43 C ATOM 602 CD PRO A 82 -6.109 -6.465 -4.032 1.00 23.13 C ATOM 0 HA PRO A 82 -3.642 -5.867 -2.133 1.00 72.42 H new ATOM 0 HB2 PRO A 82 -3.239 -8.105 -3.756 1.00 21.40 H new ATOM 0 HB3 PRO A 82 -4.370 -8.107 -2.417 1.00 21.40 H new ATOM 0 HG2 PRO A 82 -4.947 -7.722 -5.377 1.00 21.43 H new ATOM 0 HG3 PRO A 82 -5.873 -8.623 -4.193 1.00 21.43 H new ATOM 0 HD2 PRO A 82 -6.629 -6.105 -4.920 1.00 23.13 H new ATOM 0 HD3 PRO A 82 -6.870 -6.672 -3.279 1.00 23.13 H new ATOM 610 N GLU A 83 -2.948 -5.239 -5.237 1.00 61.42 N ATOM 611 CA GLU A 83 -1.888 -4.790 -6.118 1.00 34.12 C ATOM 612 C GLU A 83 -1.494 -3.333 -5.853 1.00 12.43 C ATOM 613 O GLU A 83 -0.303 -3.003 -5.869 1.00 42.34 O ATOM 614 CB GLU A 83 -2.352 -5.031 -7.559 1.00 62.12 C ATOM 615 CG GLU A 83 -1.368 -5.838 -8.401 1.00 43.12 C ATOM 616 CD GLU A 83 -1.283 -7.314 -8.031 1.00 54.10 C ATOM 617 OE1 GLU A 83 -0.631 -7.670 -7.027 1.00 2.44 O ATOM 618 OE2 GLU A 83 -1.801 -8.154 -8.811 1.00 44.31 O ATOM 0 H GLU A 83 -3.876 -5.230 -5.660 1.00 61.42 H new ATOM 0 HA GLU A 83 -0.976 -5.358 -5.931 1.00 34.12 H new ATOM 0 HB2 GLU A 83 -3.310 -5.551 -7.539 1.00 62.12 H new ATOM 0 HB3 GLU A 83 -2.522 -4.068 -8.041 1.00 62.12 H new ATOM 0 HG2 GLU A 83 -1.653 -5.755 -9.450 1.00 43.12 H new ATOM 0 HG3 GLU A 83 -0.377 -5.394 -8.304 1.00 43.12 H new ATOM 625 N GLN A 84 -2.477 -2.462 -5.580 1.00 44.43 N ATOM 626 CA GLN A 84 -2.212 -1.051 -5.300 1.00 32.24 C ATOM 627 C GLN A 84 -1.324 -0.932 -4.068 1.00 42.43 C ATOM 628 O GLN A 84 -0.404 -0.119 -4.050 1.00 15.55 O ATOM 629 CB GLN A 84 -3.492 -0.284 -4.960 1.00 20.01 C ATOM 630 CG GLN A 84 -4.465 -0.053 -6.100 1.00 51.05 C ATOM 631 CD GLN A 84 -5.701 0.677 -5.571 1.00 60.12 C ATOM 632 OE1 GLN A 84 -6.710 0.087 -5.190 1.00 10.22 O ATOM 633 NE2 GLN A 84 -5.627 1.988 -5.470 1.00 11.02 N ATOM 0 H GLN A 84 -3.464 -2.716 -5.548 1.00 44.43 H new ATOM 0 HA GLN A 84 -1.748 -0.640 -6.196 1.00 32.24 H new ATOM 0 HB2 GLN A 84 -4.014 -0.824 -4.170 1.00 20.01 H new ATOM 0 HB3 GLN A 84 -3.210 0.686 -4.550 1.00 20.01 H new ATOM 0 HG2 GLN A 84 -3.990 0.535 -6.885 1.00 51.05 H new ATOM 0 HG3 GLN A 84 -4.754 -1.005 -6.545 1.00 51.05 H new ATOM 0 HE21 GLN A 84 -4.790 2.477 -5.786 1.00 11.02 H new ATOM 0 HE22 GLN A 84 -6.407 2.514 -5.076 1.00 11.02 H new ATOM 642 N ILE A 85 -1.595 -1.744 -3.042 1.00 0.15 N ATOM 643 CA ILE A 85 -0.851 -1.737 -1.794 1.00 71.42 C ATOM 644 C ILE A 85 0.631 -1.854 -2.099 1.00 4.42 C ATOM 645 O ILE A 85 1.386 -0.955 -1.748 1.00 24.45 O ATOM 646 CB ILE A 85 -1.371 -2.845 -0.870 1.00 12.10 C ATOM 647 CG1 ILE A 85 -2.775 -2.493 -0.350 1.00 1.14 C ATOM 648 CG2 ILE A 85 -0.413 -3.042 0.306 1.00 12.12 C ATOM 649 CD1 ILE A 85 -3.471 -3.718 0.230 1.00 2.43 C ATOM 0 H ILE A 85 -2.349 -2.431 -3.062 1.00 0.15 H new ATOM 0 HA ILE A 85 -0.997 -0.798 -1.260 1.00 71.42 H new ATOM 0 HB ILE A 85 -1.430 -3.773 -1.439 1.00 12.10 H new ATOM 0 HG12 ILE A 85 -2.699 -1.719 0.414 1.00 1.14 H new ATOM 0 HG13 ILE A 85 -3.374 -2.082 -1.162 1.00 1.14 H new ATOM 0 HG21 ILE A 85 -0.792 -3.831 0.956 1.00 12.12 H new ATOM 0 HG22 ILE A 85 0.571 -3.322 -0.069 1.00 12.12 H new ATOM 0 HG23 ILE A 85 -0.335 -2.113 0.871 1.00 12.12 H new ATOM 0 HD11 ILE A 85 -4.461 -3.438 0.589 1.00 2.43 H new ATOM 0 HD12 ILE A 85 -3.568 -4.481 -0.542 1.00 2.43 H new ATOM 0 HD13 ILE A 85 -2.883 -4.113 1.058 1.00 2.43 H new ATOM 661 N ARG A 86 1.056 -2.931 -2.764 1.00 44.42 N ATOM 662 CA ARG A 86 2.450 -3.152 -3.127 1.00 0.12 C ATOM 663 C ARG A 86 3.067 -1.899 -3.774 1.00 14.23 C ATOM 664 O ARG A 86 4.177 -1.508 -3.416 1.00 0.22 O ATOM 665 CB ARG A 86 2.512 -4.452 -3.951 1.00 44.51 C ATOM 666 CG ARG A 86 3.777 -4.601 -4.801 1.00 31.34 C ATOM 667 CD ARG A 86 3.491 -4.151 -6.239 1.00 45.20 C ATOM 668 NE ARG A 86 4.644 -3.465 -6.818 1.00 44.43 N ATOM 669 CZ ARG A 86 5.614 -4.038 -7.545 1.00 74.33 C ATOM 670 NH1 ARG A 86 5.711 -5.348 -7.750 1.00 73.02 N ATOM 671 NH2 ARG A 86 6.537 -3.264 -8.069 1.00 55.12 N ATOM 0 H ARG A 86 0.432 -3.679 -3.067 1.00 44.42 H new ATOM 0 HA ARG A 86 3.086 -3.302 -2.255 1.00 0.12 H new ATOM 0 HB2 ARG A 86 2.443 -5.302 -3.272 1.00 44.51 H new ATOM 0 HB3 ARG A 86 1.642 -4.495 -4.606 1.00 44.51 H new ATOM 0 HG2 ARG A 86 4.584 -4.004 -4.377 1.00 31.34 H new ATOM 0 HG3 ARG A 86 4.111 -5.639 -4.794 1.00 31.34 H new ATOM 0 HD2 ARG A 86 3.236 -5.017 -6.850 1.00 45.20 H new ATOM 0 HD3 ARG A 86 2.627 -3.487 -6.250 1.00 45.20 H new ATOM 0 HE ARG A 86 4.717 -2.461 -6.655 1.00 44.43 H new ATOM 0 HH11 ARG A 86 5.022 -5.980 -7.343 1.00 73.02 H new ATOM 0 HH12 ARG A 86 6.475 -5.721 -8.314 1.00 73.02 H new ATOM 0 HH21 ARG A 86 6.503 -2.256 -7.918 1.00 55.12 H new ATOM 0 HH22 ARG A 86 7.288 -3.671 -8.627 1.00 55.12 H new ATOM 685 N TYR A 87 2.371 -1.242 -4.699 1.00 22.41 N ATOM 686 CA TYR A 87 2.901 -0.046 -5.346 1.00 34.30 C ATOM 687 C TYR A 87 3.068 1.128 -4.378 1.00 20.40 C ATOM 688 O TYR A 87 4.065 1.859 -4.403 1.00 34.13 O ATOM 689 CB TYR A 87 1.943 0.363 -6.463 1.00 21.24 C ATOM 690 CG TYR A 87 2.474 1.464 -7.354 1.00 72.44 C ATOM 691 CD1 TYR A 87 3.769 1.382 -7.903 1.00 42.32 C ATOM 692 CD2 TYR A 87 1.659 2.574 -7.637 1.00 43.04 C ATOM 693 CE1 TYR A 87 4.242 2.401 -8.742 1.00 12.53 C ATOM 694 CE2 TYR A 87 2.123 3.588 -8.489 1.00 23.12 C ATOM 695 CZ TYR A 87 3.414 3.505 -9.040 1.00 62.12 C ATOM 696 OH TYR A 87 3.845 4.495 -9.861 1.00 32.13 O ATOM 0 H TYR A 87 1.441 -1.517 -5.016 1.00 22.41 H new ATOM 0 HA TYR A 87 3.891 -0.288 -5.733 1.00 34.30 H new ATOM 0 HB2 TYR A 87 1.720 -0.511 -7.075 1.00 21.24 H new ATOM 0 HB3 TYR A 87 1.002 0.690 -6.020 1.00 21.24 H new ATOM 0 HD1 TYR A 87 4.398 0.533 -7.677 1.00 42.32 H new ATOM 0 HD2 TYR A 87 0.675 2.646 -7.198 1.00 43.04 H new ATOM 0 HE1 TYR A 87 5.237 2.342 -9.159 1.00 12.53 H new ATOM 0 HE2 TYR A 87 1.489 4.431 -8.721 1.00 23.12 H new ATOM 0 HH TYR A 87 3.143 5.172 -9.954 1.00 32.13 H new ATOM 706 N SER A 88 2.072 1.338 -3.528 1.00 63.05 N ATOM 707 CA SER A 88 2.104 2.429 -2.572 1.00 1.10 C ATOM 708 C SER A 88 3.210 2.151 -1.565 1.00 33.42 C ATOM 709 O SER A 88 3.936 3.069 -1.211 1.00 62.55 O ATOM 710 CB SER A 88 0.719 2.655 -1.984 1.00 13.32 C ATOM 711 OG SER A 88 -0.179 2.945 -3.045 1.00 50.14 O ATOM 0 H SER A 88 1.230 0.763 -3.484 1.00 63.05 H new ATOM 0 HA SER A 88 2.352 3.380 -3.043 1.00 1.10 H new ATOM 0 HB2 SER A 88 0.389 1.770 -1.440 1.00 13.32 H new ATOM 0 HB3 SER A 88 0.740 3.478 -1.270 1.00 13.32 H new ATOM 0 HG SER A 88 -0.401 2.118 -3.521 1.00 50.14 H new ATOM 717 N LEU A 89 3.403 0.889 -1.173 1.00 13.34 N ATOM 718 CA LEU A 89 4.458 0.486 -0.259 1.00 63.32 C ATOM 719 C LEU A 89 5.792 0.836 -0.913 1.00 63.51 C ATOM 720 O LEU A 89 6.714 1.238 -0.211 1.00 61.30 O ATOM 721 CB LEU A 89 4.407 -1.027 -0.013 1.00 22.43 C ATOM 722 CG LEU A 89 3.254 -1.505 0.866 1.00 53.55 C ATOM 723 CD1 LEU A 89 3.196 -3.026 0.837 1.00 60.45 C ATOM 724 CD2 LEU A 89 3.426 -1.048 2.299 1.00 4.54 C ATOM 0 H LEU A 89 2.820 0.114 -1.489 1.00 13.34 H new ATOM 0 HA LEU A 89 4.336 0.997 0.696 1.00 63.32 H new ATOM 0 HB2 LEU A 89 4.342 -1.533 -0.976 1.00 22.43 H new ATOM 0 HB3 LEU A 89 5.346 -1.336 0.447 1.00 22.43 H new ATOM 0 HG LEU A 89 2.330 -1.078 0.475 1.00 53.55 H new ATOM 0 HD11 LEU A 89 2.374 -3.371 1.464 1.00 60.45 H new ATOM 0 HD12 LEU A 89 3.038 -3.365 -0.187 1.00 60.45 H new ATOM 0 HD13 LEU A 89 4.134 -3.433 1.213 1.00 60.45 H new ATOM 0 HD21 LEU A 89 2.588 -1.405 2.898 1.00 4.54 H new ATOM 0 HD22 LEU A 89 4.356 -1.450 2.700 1.00 4.54 H new ATOM 0 HD23 LEU A 89 3.458 0.041 2.332 1.00 4.54 H new ATOM 736 N GLU A 90 5.931 0.665 -2.235 1.00 3.14 N ATOM 737 CA GLU A 90 7.186 1.000 -2.909 1.00 42.23 C ATOM 738 C GLU A 90 7.401 2.508 -2.873 1.00 24.14 C ATOM 739 O GLU A 90 8.534 2.975 -2.813 1.00 73.13 O ATOM 740 CB GLU A 90 7.187 0.594 -4.388 1.00 4.00 C ATOM 741 CG GLU A 90 7.402 -0.892 -4.666 1.00 40.41 C ATOM 742 CD GLU A 90 7.680 -1.093 -6.151 1.00 54.22 C ATOM 743 OE1 GLU A 90 6.803 -0.804 -6.997 1.00 54.51 O ATOM 744 OE2 GLU A 90 8.792 -1.552 -6.506 1.00 75.12 O ATOM 0 H GLU A 90 5.201 0.302 -2.848 1.00 3.14 H new ATOM 0 HA GLU A 90 7.971 0.456 -2.383 1.00 42.23 H new ATOM 0 HB2 GLU A 90 6.236 0.894 -4.829 1.00 4.00 H new ATOM 0 HB3 GLU A 90 7.967 1.157 -4.900 1.00 4.00 H new ATOM 0 HG2 GLU A 90 8.237 -1.267 -4.074 1.00 40.41 H new ATOM 0 HG3 GLU A 90 6.520 -1.460 -4.369 1.00 40.41 H new ATOM 751 N ASN A 91 6.323 3.276 -2.953 1.00 43.40 N ATOM 752 CA ASN A 91 6.389 4.728 -2.947 1.00 34.11 C ATOM 753 C ASN A 91 6.756 5.287 -1.575 1.00 43.11 C ATOM 754 O ASN A 91 7.687 6.086 -1.486 1.00 54.13 O ATOM 755 CB ASN A 91 5.081 5.325 -3.482 1.00 0.51 C ATOM 756 CG ASN A 91 5.135 5.380 -4.999 1.00 61.00 C ATOM 757 OD1 ASN A 91 5.428 6.434 -5.558 1.00 12.04 O ATOM 758 ND2 ASN A 91 4.942 4.273 -5.689 1.00 54.41 N ATOM 0 H ASN A 91 5.375 2.906 -3.024 1.00 43.40 H new ATOM 0 HA ASN A 91 7.195 5.027 -3.617 1.00 34.11 H new ATOM 0 HB2 ASN A 91 4.234 4.720 -3.159 1.00 0.51 H new ATOM 0 HB3 ASN A 91 4.932 6.325 -3.076 1.00 0.51 H new ATOM 0 HD21 ASN A 91 5.035 4.282 -6.705 1.00 54.41 H new ATOM 0 HD22 ASN A 91 4.699 3.407 -5.207 1.00 54.41 H new ATOM 765 N THR A 92 6.044 4.878 -0.528 1.00 43.11 N ATOM 766 CA THR A 92 6.234 5.316 0.845 1.00 32.31 C ATOM 767 C THR A 92 7.474 4.695 1.498 1.00 54.13 C ATOM 768 O THR A 92 8.220 5.355 2.216 1.00 20.13 O ATOM 769 CB THR A 92 4.971 4.897 1.629 1.00 25.00 C ATOM 770 OG1 THR A 92 4.847 3.483 1.628 1.00 3.44 O ATOM 771 CG2 THR A 92 3.665 5.448 1.035 1.00 4.42 C ATOM 0 H THR A 92 5.286 4.202 -0.622 1.00 43.11 H new ATOM 0 HA THR A 92 6.388 6.395 0.857 1.00 32.31 H new ATOM 0 HB THR A 92 5.105 5.307 2.630 1.00 25.00 H new ATOM 0 HG1 THR A 92 3.999 3.229 2.048 1.00 3.44 H new ATOM 0 HG21 THR A 92 2.821 5.113 1.638 1.00 4.42 H new ATOM 0 HG22 THR A 92 3.698 6.537 1.031 1.00 4.42 H new ATOM 0 HG23 THR A 92 3.548 5.085 0.014 1.00 4.42 H new ATOM 779 N GLY A 93 7.705 3.407 1.246 1.00 24.12 N ATOM 780 CA GLY A 93 8.807 2.638 1.809 1.00 71.42 C ATOM 781 C GLY A 93 8.446 2.066 3.186 1.00 22.33 C ATOM 782 O GLY A 93 9.220 1.282 3.726 1.00 4.02 O ATOM 0 H GLY A 93 7.111 2.856 0.626 1.00 24.12 H new ATOM 0 HA2 GLY A 93 9.067 1.824 1.132 1.00 71.42 H new ATOM 0 HA3 GLY A 93 9.688 3.274 1.897 1.00 71.42 H new ATOM 786 N SER A 94 7.265 2.376 3.750 1.00 32.42 N ATOM 787 CA SER A 94 6.838 1.866 5.055 1.00 22.21 C ATOM 788 C SER A 94 5.324 1.598 5.097 1.00 50.34 C ATOM 789 O SER A 94 4.513 2.414 4.647 1.00 4.21 O ATOM 790 CB SER A 94 7.295 2.833 6.157 1.00 0.14 C ATOM 791 OG SER A 94 8.640 3.253 5.964 1.00 62.33 O ATOM 0 H SER A 94 6.581 2.990 3.308 1.00 32.42 H new ATOM 0 HA SER A 94 7.313 0.901 5.230 1.00 22.21 H new ATOM 0 HB2 SER A 94 6.640 3.704 6.171 1.00 0.14 H new ATOM 0 HB3 SER A 94 7.201 2.348 7.129 1.00 0.14 H new ATOM 0 HG SER A 94 8.897 3.868 6.682 1.00 62.33 H new ATOM 797 N VAL A 95 4.937 0.445 5.650 1.00 74.25 N ATOM 798 CA VAL A 95 3.550 -0.005 5.821 1.00 74.04 C ATOM 799 C VAL A 95 2.782 1.065 6.588 1.00 30.44 C ATOM 800 O VAL A 95 1.756 1.539 6.117 1.00 52.12 O ATOM 801 CB VAL A 95 3.518 -1.354 6.579 1.00 3.34 C ATOM 802 CG1 VAL A 95 2.161 -1.744 7.174 1.00 42.15 C ATOM 803 CG2 VAL A 95 4.015 -2.485 5.687 1.00 44.13 C ATOM 0 H VAL A 95 5.611 -0.232 6.007 1.00 74.25 H new ATOM 0 HA VAL A 95 3.083 -0.157 4.848 1.00 74.04 H new ATOM 0 HB VAL A 95 4.184 -1.199 7.428 1.00 3.34 H new ATOM 0 HG11 VAL A 95 2.249 -2.704 7.683 1.00 42.15 H new ATOM 0 HG12 VAL A 95 1.844 -0.983 7.887 1.00 42.15 H new ATOM 0 HG13 VAL A 95 1.423 -1.823 6.376 1.00 42.15 H new ATOM 0 HG21 VAL A 95 3.984 -3.424 6.239 1.00 44.13 H new ATOM 0 HG22 VAL A 95 3.377 -2.561 4.806 1.00 44.13 H new ATOM 0 HG23 VAL A 95 5.040 -2.280 5.376 1.00 44.13 H new ATOM 813 N GLU A 96 3.322 1.470 7.734 1.00 74.23 N ATOM 814 CA GLU A 96 2.781 2.468 8.641 1.00 63.31 C ATOM 815 C GLU A 96 2.346 3.730 7.894 1.00 35.31 C ATOM 816 O GLU A 96 1.224 4.194 8.084 1.00 44.10 O ATOM 817 CB GLU A 96 3.834 2.721 9.735 1.00 24.21 C ATOM 818 CG GLU A 96 5.093 3.472 9.275 1.00 11.13 C ATOM 819 CD GLU A 96 6.243 3.292 10.266 1.00 73.32 C ATOM 820 OE1 GLU A 96 6.881 2.213 10.246 1.00 71.12 O ATOM 821 OE2 GLU A 96 6.473 4.192 11.105 1.00 41.43 O ATOM 0 H GLU A 96 4.204 1.084 8.072 1.00 74.23 H new ATOM 0 HA GLU A 96 1.868 2.110 9.116 1.00 63.31 H new ATOM 0 HB2 GLU A 96 3.367 3.288 10.541 1.00 24.21 H new ATOM 0 HB3 GLU A 96 4.136 1.761 10.154 1.00 24.21 H new ATOM 0 HG2 GLU A 96 5.397 3.109 8.293 1.00 11.13 H new ATOM 0 HG3 GLU A 96 4.867 4.533 9.167 1.00 11.13 H new ATOM 828 N GLU A 97 3.197 4.249 7.004 1.00 25.23 N ATOM 829 CA GLU A 97 2.872 5.457 6.247 1.00 25.31 C ATOM 830 C GLU A 97 1.695 5.170 5.331 1.00 73.43 C ATOM 831 O GLU A 97 0.770 5.963 5.222 1.00 14.22 O ATOM 832 CB GLU A 97 4.072 5.947 5.420 1.00 33.34 C ATOM 833 CG GLU A 97 3.757 7.148 4.513 1.00 24.14 C ATOM 834 CD GLU A 97 3.280 8.411 5.242 1.00 34.52 C ATOM 835 OE1 GLU A 97 3.988 8.942 6.133 1.00 4.54 O ATOM 836 OE2 GLU A 97 2.234 8.965 4.835 1.00 44.30 O ATOM 0 H GLU A 97 4.112 3.852 6.792 1.00 25.23 H new ATOM 0 HA GLU A 97 2.614 6.246 6.953 1.00 25.31 H new ATOM 0 HB2 GLU A 97 4.881 6.219 6.098 1.00 33.34 H new ATOM 0 HB3 GLU A 97 4.436 5.125 4.804 1.00 33.34 H new ATOM 0 HG2 GLU A 97 4.651 7.394 3.940 1.00 24.14 H new ATOM 0 HG3 GLU A 97 2.991 6.851 3.796 1.00 24.14 H new ATOM 843 N THR A 98 1.743 4.025 4.661 1.00 14.33 N ATOM 844 CA THR A 98 0.729 3.566 3.733 1.00 4.24 C ATOM 845 C THR A 98 -0.652 3.488 4.407 1.00 13.44 C ATOM 846 O THR A 98 -1.669 3.913 3.844 1.00 71.22 O ATOM 847 CB THR A 98 1.216 2.255 3.100 1.00 20.14 C ATOM 848 OG1 THR A 98 2.565 2.395 2.687 1.00 44.23 O ATOM 849 CG2 THR A 98 0.394 1.923 1.867 1.00 33.33 C ATOM 0 H THR A 98 2.519 3.370 4.756 1.00 14.33 H new ATOM 0 HA THR A 98 0.584 4.281 2.923 1.00 4.24 H new ATOM 0 HB THR A 98 1.116 1.465 3.844 1.00 20.14 H new ATOM 0 HG1 THR A 98 3.159 2.229 3.449 1.00 44.23 H new ATOM 0 HG21 THR A 98 0.753 0.991 1.431 1.00 33.33 H new ATOM 0 HG22 THR A 98 -0.654 1.813 2.147 1.00 33.33 H new ATOM 0 HG23 THR A 98 0.492 2.726 1.137 1.00 33.33 H new ATOM 857 N VAL A 99 -0.718 2.975 5.627 1.00 22.51 N ATOM 858 CA VAL A 99 -1.977 2.872 6.349 1.00 63.43 C ATOM 859 C VAL A 99 -2.405 4.263 6.834 1.00 10.31 C ATOM 860 O VAL A 99 -3.596 4.564 6.783 1.00 62.32 O ATOM 861 CB VAL A 99 -1.886 1.815 7.466 1.00 20.14 C ATOM 862 CG1 VAL A 99 -3.256 1.603 8.126 1.00 14.32 C ATOM 863 CG2 VAL A 99 -1.454 0.449 6.906 1.00 54.44 C ATOM 0 H VAL A 99 0.090 2.622 6.139 1.00 22.51 H new ATOM 0 HA VAL A 99 -2.764 2.517 5.684 1.00 63.43 H new ATOM 0 HB VAL A 99 -1.155 2.186 8.185 1.00 20.14 H new ATOM 0 HG11 VAL A 99 -3.169 0.853 8.912 1.00 14.32 H new ATOM 0 HG12 VAL A 99 -3.601 2.542 8.558 1.00 14.32 H new ATOM 0 HG13 VAL A 99 -3.972 1.263 7.377 1.00 14.32 H new ATOM 0 HG21 VAL A 99 -1.399 -0.276 7.718 1.00 54.44 H new ATOM 0 HG22 VAL A 99 -2.181 0.112 6.167 1.00 54.44 H new ATOM 0 HG23 VAL A 99 -0.475 0.542 6.435 1.00 54.44 H new ATOM 873 N GLU A 100 -1.470 5.129 7.236 1.00 14.32 N ATOM 874 CA GLU A 100 -1.745 6.482 7.724 1.00 62.14 C ATOM 875 C GLU A 100 -2.322 7.345 6.603 1.00 53.55 C ATOM 876 O GLU A 100 -3.306 8.062 6.781 1.00 43.54 O ATOM 877 CB GLU A 100 -0.465 7.122 8.274 1.00 32.10 C ATOM 878 CG GLU A 100 -0.163 6.699 9.718 1.00 21.22 C ATOM 879 CD GLU A 100 1.142 7.305 10.244 1.00 30.01 C ATOM 880 OE1 GLU A 100 1.577 8.362 9.733 1.00 45.53 O ATOM 881 OE2 GLU A 100 1.698 6.806 11.249 1.00 74.25 O ATOM 0 H GLU A 100 -0.476 4.902 7.231 1.00 14.32 H new ATOM 0 HA GLU A 100 -2.478 6.416 8.528 1.00 62.14 H new ATOM 0 HB2 GLU A 100 0.376 6.848 7.636 1.00 32.10 H new ATOM 0 HB3 GLU A 100 -0.559 8.207 8.230 1.00 32.10 H new ATOM 0 HG2 GLU A 100 -0.987 7.003 10.363 1.00 21.22 H new ATOM 0 HG3 GLU A 100 -0.102 5.612 9.770 1.00 21.22 H new ATOM 888 N ARG A 101 -1.734 7.282 5.414 1.00 62.12 N ATOM 889 CA ARG A 101 -2.220 8.059 4.283 1.00 13.42 C ATOM 890 C ARG A 101 -3.571 7.500 3.851 1.00 21.22 C ATOM 891 O ARG A 101 -4.462 8.253 3.473 1.00 21.04 O ATOM 892 CB ARG A 101 -1.161 8.080 3.191 1.00 3.41 C ATOM 893 CG ARG A 101 -0.908 6.687 2.629 1.00 72.20 C ATOM 894 CD ARG A 101 0.326 6.535 1.762 1.00 42.23 C ATOM 895 NE ARG A 101 0.340 7.580 0.757 1.00 34.51 N ATOM 896 CZ ARG A 101 -0.374 7.638 -0.365 1.00 42.53 C ATOM 897 NH1 ARG A 101 -1.139 6.625 -0.758 1.00 53.15 N ATOM 898 NH2 ARG A 101 -0.364 8.744 -1.083 1.00 23.43 N ATOM 0 H ARG A 101 -0.921 6.701 5.209 1.00 62.12 H new ATOM 0 HA ARG A 101 -2.389 9.103 4.547 1.00 13.42 H new ATOM 0 HB2 ARG A 101 -1.479 8.745 2.388 1.00 3.41 H new ATOM 0 HB3 ARG A 101 -0.232 8.486 3.592 1.00 3.41 H new ATOM 0 HG2 ARG A 101 -0.830 5.989 3.463 1.00 72.20 H new ATOM 0 HG3 ARG A 101 -1.778 6.389 2.044 1.00 72.20 H new ATOM 0 HD2 ARG A 101 1.225 6.594 2.376 1.00 42.23 H new ATOM 0 HD3 ARG A 101 0.330 5.555 1.284 1.00 42.23 H new ATOM 0 HE ARG A 101 0.971 8.363 0.930 1.00 34.51 H new ATOM 0 HH11 ARG A 101 -1.190 5.776 -0.195 1.00 53.15 H new ATOM 0 HH12 ARG A 101 -1.676 6.697 -1.622 1.00 53.15 H new ATOM 0 HH21 ARG A 101 0.188 9.546 -0.777 1.00 23.43 H new ATOM 0 HH22 ARG A 101 -0.908 8.798 -1.944 1.00 23.43 H new ATOM 912 N TYR A 102 -3.744 6.180 3.924 1.00 21.30 N ATOM 913 CA TYR A 102 -5.021 5.563 3.581 1.00 11.20 C ATOM 914 C TYR A 102 -6.125 6.140 4.465 1.00 23.35 C ATOM 915 O TYR A 102 -7.079 6.711 3.938 1.00 4.13 O ATOM 916 CB TYR A 102 -4.912 4.054 3.688 1.00 13.33 C ATOM 917 CG TYR A 102 -6.212 3.348 3.939 1.00 1.40 C ATOM 918 CD1 TYR A 102 -7.191 3.325 2.934 1.00 34.32 C ATOM 919 CD2 TYR A 102 -6.464 2.798 5.205 1.00 41.20 C ATOM 920 CE1 TYR A 102 -8.423 2.708 3.186 1.00 61.33 C ATOM 921 CE2 TYR A 102 -7.702 2.198 5.471 1.00 41.33 C ATOM 922 CZ TYR A 102 -8.687 2.141 4.455 1.00 45.10 C ATOM 923 OH TYR A 102 -9.919 1.617 4.698 1.00 22.01 O ATOM 0 H TYR A 102 -3.020 5.523 4.216 1.00 21.30 H new ATOM 0 HA TYR A 102 -5.283 5.790 2.548 1.00 11.20 H new ATOM 0 HB2 TYR A 102 -4.477 3.668 2.766 1.00 13.33 H new ATOM 0 HB3 TYR A 102 -4.220 3.809 4.494 1.00 13.33 H new ATOM 0 HD1 TYR A 102 -6.996 3.779 1.974 1.00 34.32 H new ATOM 0 HD2 TYR A 102 -5.705 2.837 5.973 1.00 41.20 H new ATOM 0 HE1 TYR A 102 -9.173 2.665 2.410 1.00 61.33 H new ATOM 0 HE2 TYR A 102 -7.904 1.781 6.446 1.00 41.33 H new ATOM 0 HH TYR A 102 -9.950 1.264 5.612 1.00 22.01 H new ATOM 933 N LEU A 103 -5.988 6.039 5.789 1.00 33.43 N ATOM 934 CA LEU A 103 -6.979 6.580 6.717 1.00 72.31 C ATOM 935 C LEU A 103 -7.150 8.096 6.553 1.00 64.14 C ATOM 936 O LEU A 103 -8.209 8.618 6.907 1.00 51.53 O ATOM 937 CB LEU A 103 -6.700 6.141 8.166 1.00 35.10 C ATOM 938 CG LEU A 103 -5.337 6.535 8.762 1.00 53.00 C ATOM 939 CD1 LEU A 103 -5.325 7.944 9.374 1.00 73.12 C ATOM 940 CD2 LEU A 103 -4.924 5.533 9.846 1.00 24.45 C ATOM 0 H LEU A 103 -5.195 5.585 6.243 1.00 33.43 H new ATOM 0 HA LEU A 103 -7.947 6.150 6.459 1.00 72.31 H new ATOM 0 HB2 LEU A 103 -7.481 6.556 8.803 1.00 35.10 H new ATOM 0 HB3 LEU A 103 -6.791 5.056 8.215 1.00 35.10 H new ATOM 0 HG LEU A 103 -4.632 6.526 7.930 1.00 53.00 H new ATOM 0 HD11 LEU A 103 -4.335 8.158 9.776 1.00 73.12 H new ATOM 0 HD12 LEU A 103 -5.571 8.677 8.605 1.00 73.12 H new ATOM 0 HD13 LEU A 103 -6.061 7.999 10.176 1.00 73.12 H new ATOM 0 HD21 LEU A 103 -3.958 5.822 10.260 1.00 24.45 H new ATOM 0 HD22 LEU A 103 -5.672 5.526 10.639 1.00 24.45 H new ATOM 0 HD23 LEU A 103 -4.848 4.537 9.411 1.00 24.45 H new ATOM 952 N ARG A 104 -6.153 8.818 6.014 1.00 62.21 N ATOM 953 CA ARG A 104 -6.267 10.266 5.792 1.00 31.33 C ATOM 954 C ARG A 104 -7.003 10.554 4.478 1.00 62.40 C ATOM 955 O ARG A 104 -7.392 11.705 4.265 1.00 44.34 O ATOM 956 CB ARG A 104 -4.915 11.001 5.932 1.00 30.25 C ATOM 957 CG ARG A 104 -4.197 11.342 4.615 1.00 65.42 C ATOM 958 CD ARG A 104 -2.848 12.007 4.851 1.00 64.15 C ATOM 959 NE ARG A 104 -3.034 13.410 5.241 1.00 42.40 N ATOM 960 CZ ARG A 104 -2.683 13.990 6.396 1.00 41.32 C ATOM 961 NH1 ARG A 104 -2.175 13.286 7.397 1.00 25.00 N ATOM 962 NH2 ARG A 104 -2.854 15.293 6.557 1.00 52.30 N ATOM 0 H ARG A 104 -5.259 8.420 5.724 1.00 62.21 H new ATOM 0 HA ARG A 104 -6.880 10.684 6.590 1.00 31.33 H new ATOM 0 HB2 ARG A 104 -5.082 11.927 6.483 1.00 30.25 H new ATOM 0 HB3 ARG A 104 -4.250 10.385 6.537 1.00 30.25 H new ATOM 0 HG2 ARG A 104 -4.054 10.431 4.034 1.00 65.42 H new ATOM 0 HG3 ARG A 104 -4.827 12.003 4.020 1.00 65.42 H new ATOM 0 HD2 ARG A 104 -2.304 11.475 5.631 1.00 64.15 H new ATOM 0 HD3 ARG A 104 -2.244 11.951 3.946 1.00 64.15 H new ATOM 0 HE ARG A 104 -3.483 14.013 4.552 1.00 42.40 H new ATOM 0 HH11 ARG A 104 -2.044 12.279 7.297 1.00 25.00 H new ATOM 0 HH12 ARG A 104 -1.915 13.751 8.267 1.00 25.00 H new ATOM 0 HH21 ARG A 104 -3.252 15.852 5.803 1.00 52.30 H new ATOM 0 HH22 ARG A 104 -2.588 15.738 7.436 1.00 52.30 H new ATOM 976 N GLY A 105 -7.212 9.549 3.619 1.00 45.35 N ATOM 977 CA GLY A 105 -7.905 9.649 2.343 1.00 14.42 C ATOM 978 C GLY A 105 -6.997 10.025 1.184 1.00 5.24 C ATOM 979 O GLY A 105 -7.494 10.592 0.208 1.00 25.53 O ATOM 0 H GLY A 105 -6.884 8.602 3.810 1.00 45.35 H new ATOM 0 HA2 GLY A 105 -8.384 8.695 2.124 1.00 14.42 H new ATOM 0 HA3 GLY A 105 -8.698 10.392 2.427 1.00 14.42 H new ATOM 983 N ASP A 106 -5.685 9.779 1.285 1.00 70.05 N ATOM 984 CA ASP A 106 -4.777 10.139 0.194 1.00 21.44 C ATOM 985 C ASP A 106 -4.997 9.228 -1.018 1.00 41.45 C ATOM 986 O ASP A 106 -5.678 8.205 -0.915 1.00 70.44 O ATOM 987 CB ASP A 106 -3.310 10.104 0.618 1.00 13.41 C ATOM 988 CG ASP A 106 -2.611 11.349 0.071 1.00 61.22 C ATOM 989 OD1 ASP A 106 -2.782 12.431 0.671 1.00 5.02 O ATOM 990 OD2 ASP A 106 -1.940 11.300 -0.986 1.00 5.34 O ATOM 0 H ASP A 106 -5.238 9.343 2.091 1.00 70.05 H new ATOM 0 HA ASP A 106 -5.011 11.167 -0.082 1.00 21.44 H new ATOM 0 HB2 ASP A 106 -3.232 10.074 1.705 1.00 13.41 H new ATOM 0 HB3 ASP A 106 -2.828 9.203 0.238 1.00 13.41 H new ATOM 995 N GLU A 107 -4.410 9.562 -2.167 1.00 4.25 N ATOM 996 CA GLU A 107 -4.570 8.782 -3.390 1.00 61.44 C ATOM 997 C GLU A 107 -3.684 7.552 -3.449 1.00 61.20 C ATOM 998 O GLU A 107 -2.546 7.552 -2.966 1.00 14.22 O ATOM 999 CB GLU A 107 -4.403 9.690 -4.608 1.00 52.02 C ATOM 1000 CG GLU A 107 -2.950 9.954 -5.009 1.00 70.42 C ATOM 1001 CD GLU A 107 -2.803 10.865 -6.224 1.00 63.25 C ATOM 1002 OE1 GLU A 107 -3.660 11.748 -6.442 1.00 14.52 O ATOM 1003 OE2 GLU A 107 -1.766 10.736 -6.917 1.00 34.51 O ATOM 0 H GLU A 107 -3.811 10.381 -2.274 1.00 4.25 H new ATOM 0 HA GLU A 107 -5.584 8.381 -3.393 1.00 61.44 H new ATOM 0 HB2 GLU A 107 -4.924 9.241 -5.454 1.00 52.02 H new ATOM 0 HB3 GLU A 107 -4.889 10.644 -4.403 1.00 52.02 H new ATOM 0 HG2 GLU A 107 -2.425 10.402 -4.165 1.00 70.42 H new ATOM 0 HG3 GLU A 107 -2.462 9.002 -5.219 1.00 70.42 H new ATOM 1010 N PHE A 108 -4.214 6.513 -4.090 1.00 34.40 N ATOM 1011 CA PHE A 108 -3.564 5.237 -4.280 1.00 73.24 C ATOM 1012 C PHE A 108 -3.670 4.876 -5.750 1.00 43.33 C ATOM 1013 O PHE A 108 -4.739 4.561 -6.280 1.00 31.23 O ATOM 1014 CB PHE A 108 -4.194 4.165 -3.384 1.00 60.32 C ATOM 1015 CG PHE A 108 -3.808 4.296 -1.928 1.00 3.34 C ATOM 1016 CD1 PHE A 108 -4.397 5.277 -1.118 1.00 63.03 C ATOM 1017 CD2 PHE A 108 -2.821 3.460 -1.386 1.00 21.40 C ATOM 1018 CE1 PHE A 108 -3.979 5.442 0.210 1.00 4.01 C ATOM 1019 CE2 PHE A 108 -2.461 3.560 -0.037 1.00 14.42 C ATOM 1020 CZ PHE A 108 -3.040 4.554 0.761 1.00 0.11 C ATOM 0 H PHE A 108 -5.145 6.548 -4.504 1.00 34.40 H new ATOM 0 HA PHE A 108 -2.514 5.298 -3.995 1.00 73.24 H new ATOM 0 HB2 PHE A 108 -5.279 4.221 -3.471 1.00 60.32 H new ATOM 0 HB3 PHE A 108 -3.896 3.180 -3.744 1.00 60.32 H new ATOM 0 HD1 PHE A 108 -5.176 5.908 -1.519 1.00 63.03 H new ATOM 0 HD2 PHE A 108 -2.333 2.731 -2.016 1.00 21.40 H new ATOM 0 HE1 PHE A 108 -4.377 6.249 0.807 1.00 4.01 H new ATOM 0 HE2 PHE A 108 -1.741 2.875 0.386 1.00 14.42 H new ATOM 0 HZ PHE A 108 -2.764 4.638 1.802 1.00 0.11 H new ATOM 1030 N SER A 109 -2.528 4.927 -6.402 1.00 60.52 N ATOM 1031 CA SER A 109 -2.355 4.599 -7.807 1.00 64.11 C ATOM 1032 C SER A 109 -2.088 3.084 -7.935 1.00 15.15 C ATOM 1033 O SER A 109 -2.020 2.381 -6.919 1.00 2.21 O ATOM 1034 CB SER A 109 -1.209 5.471 -8.330 1.00 1.31 C ATOM 1035 OG SER A 109 -1.444 6.830 -7.984 1.00 12.31 O ATOM 0 H SER A 109 -1.657 5.209 -5.952 1.00 60.52 H new ATOM 0 HA SER A 109 -3.241 4.805 -8.407 1.00 64.11 H new ATOM 0 HB2 SER A 109 -0.262 5.136 -7.906 1.00 1.31 H new ATOM 0 HB3 SER A 109 -1.127 5.370 -9.412 1.00 1.31 H new ATOM 0 HG SER A 109 -0.708 7.385 -8.318 1.00 12.31 H new ATOM 1041 N PHE A 110 -1.969 2.559 -9.156 1.00 61.14 N ATOM 1042 CA PHE A 110 -1.701 1.143 -9.428 1.00 0.04 C ATOM 1043 C PHE A 110 -0.267 0.992 -9.943 1.00 44.31 C ATOM 1044 O PHE A 110 0.287 1.943 -10.497 1.00 5.52 O ATOM 1045 CB PHE A 110 -2.704 0.581 -10.449 1.00 21.33 C ATOM 1046 CG PHE A 110 -4.045 0.214 -9.837 1.00 23.34 C ATOM 1047 CD1 PHE A 110 -4.973 1.223 -9.520 1.00 72.30 C ATOM 1048 CD2 PHE A 110 -4.353 -1.131 -9.545 1.00 52.44 C ATOM 1049 CE1 PHE A 110 -6.191 0.897 -8.896 1.00 43.34 C ATOM 1050 CE2 PHE A 110 -5.584 -1.459 -8.946 1.00 12.41 C ATOM 1051 CZ PHE A 110 -6.495 -0.442 -8.601 1.00 13.25 C ATOM 0 H PHE A 110 -2.058 3.119 -10.004 1.00 61.14 H new ATOM 0 HA PHE A 110 -1.816 0.575 -8.505 1.00 0.04 H new ATOM 0 HB2 PHE A 110 -2.862 1.318 -11.236 1.00 21.33 H new ATOM 0 HB3 PHE A 110 -2.274 -0.302 -10.921 1.00 21.33 H new ATOM 0 HD1 PHE A 110 -4.749 2.253 -9.757 1.00 72.30 H new ATOM 0 HD2 PHE A 110 -3.644 -1.910 -9.781 1.00 52.44 H new ATOM 0 HE1 PHE A 110 -6.893 1.678 -8.643 1.00 43.34 H new ATOM 0 HE2 PHE A 110 -5.830 -2.492 -8.751 1.00 12.41 H new ATOM 0 HZ PHE A 110 -7.425 -0.691 -8.111 1.00 13.25 H new ATOM 1061 N PRO A 111 0.342 -0.194 -9.796 1.00 74.12 N ATOM 1062 CA PRO A 111 1.702 -0.440 -10.243 1.00 30.54 C ATOM 1063 C PRO A 111 1.823 -0.482 -11.769 1.00 21.15 C ATOM 1064 O PRO A 111 0.852 -0.809 -12.463 1.00 20.32 O ATOM 1065 CB PRO A 111 2.092 -1.807 -9.662 1.00 11.02 C ATOM 1066 CG PRO A 111 0.749 -2.508 -9.496 1.00 34.12 C ATOM 1067 CD PRO A 111 -0.215 -1.373 -9.161 1.00 64.20 C ATOM 0 HA PRO A 111 2.353 0.367 -9.908 1.00 30.54 H new ATOM 0 HB2 PRO A 111 2.753 -2.356 -10.332 1.00 11.02 H new ATOM 0 HB3 PRO A 111 2.615 -1.706 -8.711 1.00 11.02 H new ATOM 0 HG2 PRO A 111 0.454 -3.028 -10.407 1.00 34.12 H new ATOM 0 HG3 PRO A 111 0.782 -3.253 -8.701 1.00 34.12 H new ATOM 0 HD2 PRO A 111 -1.216 -1.585 -9.536 1.00 64.20 H new ATOM 0 HD3 PRO A 111 -0.300 -1.235 -8.083 1.00 64.20 H new ATOM 1075 N PRO A 112 3.035 -0.233 -12.297 1.00 50.21 N ATOM 1076 CA PRO A 112 3.269 -0.282 -13.728 1.00 22.13 C ATOM 1077 C PRO A 112 2.982 -1.701 -14.221 1.00 20.42 C ATOM 1078 O PRO A 112 3.174 -2.675 -13.482 1.00 13.15 O ATOM 1079 CB PRO A 112 4.730 0.112 -13.935 1.00 43.55 C ATOM 1080 CG PRO A 112 5.390 0.057 -12.558 1.00 70.52 C ATOM 1081 CD PRO A 112 4.233 0.166 -11.572 1.00 62.44 C ATOM 0 HA PRO A 112 2.624 0.394 -14.289 1.00 22.13 H new ATOM 0 HB2 PRO A 112 5.222 -0.570 -14.629 1.00 43.55 H new ATOM 0 HB3 PRO A 112 4.806 1.112 -14.363 1.00 43.55 H new ATOM 0 HG2 PRO A 112 5.942 -0.873 -12.420 1.00 70.52 H new ATOM 0 HG3 PRO A 112 6.101 0.873 -12.426 1.00 70.52 H new ATOM 0 HD2 PRO A 112 4.397 -0.479 -10.708 1.00 62.44 H new ATOM 0 HD3 PRO A 112 4.138 1.185 -11.196 1.00 62.44 H new ATOM 1089 N GLY A 113 2.539 -1.830 -15.469 1.00 65.44 N ATOM 1090 CA GLY A 113 2.204 -3.113 -16.074 1.00 2.02 C ATOM 1091 C GLY A 113 0.724 -3.456 -15.892 1.00 2.31 C ATOM 1092 O GLY A 113 0.240 -4.365 -16.574 1.00 3.34 O ATOM 0 H GLY A 113 2.401 -1.036 -16.095 1.00 65.44 H new ATOM 0 HA2 GLY A 113 2.443 -3.087 -17.137 1.00 2.02 H new ATOM 0 HA3 GLY A 113 2.817 -3.897 -15.628 1.00 2.02 H new ATOM 1096 N PHE A 114 0.007 -2.790 -14.973 1.00 65.34 N ATOM 1097 CA PHE A 114 -1.413 -3.039 -14.774 1.00 70.03 C ATOM 1098 C PHE A 114 -2.195 -2.339 -15.888 1.00 25.23 C ATOM 1099 O PHE A 114 -3.175 -2.870 -16.412 1.00 71.14 O ATOM 1100 CB PHE A 114 -1.828 -2.511 -13.402 1.00 61.14 C ATOM 1101 CG PHE A 114 -3.259 -2.842 -13.035 1.00 53.45 C ATOM 1102 CD1 PHE A 114 -3.664 -4.181 -12.885 1.00 61.24 C ATOM 1103 CD2 PHE A 114 -4.172 -1.804 -12.782 1.00 22.35 C ATOM 1104 CE1 PHE A 114 -4.959 -4.479 -12.428 1.00 33.45 C ATOM 1105 CE2 PHE A 114 -5.467 -2.103 -12.328 1.00 1.23 C ATOM 1106 CZ PHE A 114 -5.862 -3.441 -12.147 1.00 13.12 C ATOM 0 H PHE A 114 0.397 -2.075 -14.359 1.00 65.34 H new ATOM 0 HA PHE A 114 -1.625 -4.108 -14.811 1.00 70.03 H new ATOM 0 HB2 PHE A 114 -1.162 -2.926 -12.645 1.00 61.14 H new ATOM 0 HB3 PHE A 114 -1.697 -1.429 -13.383 1.00 61.14 H new ATOM 0 HD1 PHE A 114 -2.978 -4.981 -13.122 1.00 61.24 H new ATOM 0 HD2 PHE A 114 -3.878 -0.776 -12.937 1.00 22.35 H new ATOM 0 HE1 PHE A 114 -5.260 -5.507 -12.293 1.00 33.45 H new ATOM 0 HE2 PHE A 114 -6.162 -1.303 -12.117 1.00 1.23 H new ATOM 0 HZ PHE A 114 -6.857 -3.669 -11.793 1.00 13.12 H new ATOM 1116 N GLU A 115 -1.792 -1.100 -16.179 1.00 32.43 N ATOM 1117 CA GLU A 115 -2.375 -0.276 -17.222 1.00 65.54 C ATOM 1118 C GLU A 115 -1.819 -0.705 -18.570 1.00 4.13 C ATOM 1119 O GLU A 115 -2.445 -0.354 -19.588 1.00 73.44 O ATOM 1120 CB GLU A 115 -2.065 1.203 -16.988 1.00 72.22 C ATOM 1121 CG GLU A 115 -0.562 1.555 -17.009 1.00 14.21 C ATOM 1122 CD GLU A 115 -0.327 3.022 -17.365 1.00 40.05 C ATOM 1123 OE1 GLU A 115 -0.719 3.434 -18.488 1.00 33.13 O ATOM 1124 OE2 GLU A 115 0.295 3.751 -16.557 1.00 41.21 O ATOM 0 H GLU A 115 -1.032 -0.637 -15.680 1.00 32.43 H new ATOM 0 HA GLU A 115 -3.457 -0.407 -17.205 1.00 65.54 H new ATOM 0 HB2 GLU A 115 -2.574 1.793 -17.751 1.00 72.22 H new ATOM 0 HB3 GLU A 115 -2.481 1.500 -16.025 1.00 72.22 H new ATOM 0 HG2 GLU A 115 -0.126 1.344 -16.033 1.00 14.21 H new ATOM 0 HG3 GLU A 115 -0.050 0.919 -17.731 1.00 14.21 H new