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 -171:sc= 1.23 USER MOD Set 1.2: A 98 THR OG1 : rot 89:sc= 2.32 USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.101 USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 MET CE :methyl 168:sc= -0.0736 (180deg=-0.33) USER MOD Single : A 72 THR OG1 : rot 81:sc= 1.06 USER MOD Single : A 74 GLN : amide:sc= 0.268 K(o=0.27,f=-0.59) USER MOD Single : A 75 ASN : amide:sc= 0.339 X(o=0.34,f=-0.12) USER MOD Single : A 79 ASN : amide:sc= -0.256 X(o=-0.26,f=-0.19) USER MOD Single : A 81 HIS : no HD1:sc= -1.64 K(o=-1.6,f=-7.6!) USER MOD Single : A 84 GLN : amide:sc= 1.01 K(o=1,f=-5.1!) USER MOD Single : A 87 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 SER OG : rot -156:sc= 1.07 USER MOD Single : A 91 ASN : amide:sc= 1.02 K(o=1,f=0) USER MOD Single : A 94 SER OG : rot 180:sc=-0.00691 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 11.284 1.944 -3.307 1.00 63.25 N ATOM 303 CA HIS A 63 11.988 1.286 -2.220 1.00 4.53 C ATOM 304 C HIS A 63 11.697 -0.220 -2.253 1.00 21.42 C ATOM 305 O HIS A 63 10.724 -0.640 -2.889 1.00 21.55 O ATOM 306 CB HIS A 63 11.454 1.894 -0.911 1.00 51.23 C ATOM 307 CG HIS A 63 11.754 3.362 -0.760 1.00 61.00 C ATOM 308 ND1 HIS A 63 13.004 3.929 -0.646 1.00 63.11 N ATOM 309 CD2 HIS A 63 10.828 4.366 -0.697 1.00 10.31 C ATOM 310 CE1 HIS A 63 12.833 5.254 -0.508 1.00 32.14 C ATOM 311 NE2 HIS A 63 11.524 5.571 -0.551 1.00 4.01 N ATOM 0 HA HIS A 63 13.065 1.427 -2.305 1.00 4.53 H new ATOM 0 HB2 HIS A 63 10.375 1.746 -0.865 1.00 51.23 H new ATOM 0 HB3 HIS A 63 11.886 1.355 -0.068 1.00 51.23 H new ATOM 0 HD2 HIS A 63 9.756 4.250 -0.750 1.00 10.31 H new ATOM 0 HE1 HIS A 63 13.634 5.967 -0.380 1.00 32.14 H new ATOM 0 HE2 HIS A 63 11.120 6.506 -0.489 1.00 4.01 H new ATOM 319 N PRO A 64 12.493 -1.070 -1.588 1.00 75.12 N ATOM 320 CA PRO A 64 12.255 -2.500 -1.573 1.00 62.51 C ATOM 321 C PRO A 64 11.105 -2.811 -0.615 1.00 71.25 C ATOM 322 O PRO A 64 10.978 -2.205 0.454 1.00 71.00 O ATOM 323 CB PRO A 64 13.559 -3.118 -1.077 1.00 53.33 C ATOM 324 CG PRO A 64 14.101 -2.051 -0.131 1.00 2.14 C ATOM 325 CD PRO A 64 13.675 -0.752 -0.807 1.00 34.04 C ATOM 0 HA PRO A 64 11.978 -2.893 -2.551 1.00 62.51 H new ATOM 0 HB2 PRO A 64 13.388 -4.064 -0.564 1.00 53.33 H new ATOM 0 HB3 PRO A 64 14.248 -3.320 -1.897 1.00 53.33 H new ATOM 0 HG2 PRO A 64 13.678 -2.144 0.869 1.00 2.14 H new ATOM 0 HG3 PRO A 64 15.184 -2.116 -0.026 1.00 2.14 H new ATOM 0 HD2 PRO A 64 13.457 0.018 -0.067 1.00 34.04 H new ATOM 0 HD3 PRO A 64 14.470 -0.366 -1.444 1.00 34.04 H new ATOM 333 N VAL A 65 10.260 -3.759 -1.007 1.00 31.44 N ATOM 334 CA VAL A 65 9.121 -4.203 -0.216 1.00 12.31 C ATOM 335 C VAL A 65 9.088 -5.725 -0.232 1.00 22.12 C ATOM 336 O VAL A 65 9.752 -6.360 -1.063 1.00 23.22 O ATOM 337 CB VAL A 65 7.821 -3.532 -0.694 1.00 4.33 C ATOM 338 CG1 VAL A 65 7.944 -2.010 -0.728 1.00 60.15 C ATOM 339 CG2 VAL A 65 7.328 -3.999 -2.070 1.00 30.32 C ATOM 0 H VAL A 65 10.350 -4.247 -1.898 1.00 31.44 H new ATOM 0 HA VAL A 65 9.222 -3.892 0.824 1.00 12.31 H new ATOM 0 HB VAL A 65 7.085 -3.844 0.047 1.00 4.33 H new ATOM 0 HG11 VAL A 65 7.004 -1.577 -1.071 1.00 60.15 H new ATOM 0 HG12 VAL A 65 8.170 -1.641 0.272 1.00 60.15 H new ATOM 0 HG13 VAL A 65 8.745 -1.725 -1.410 1.00 60.15 H new ATOM 0 HG21 VAL A 65 6.408 -3.473 -2.324 1.00 30.32 H new ATOM 0 HG22 VAL A 65 8.088 -3.784 -2.821 1.00 30.32 H new ATOM 0 HG23 VAL A 65 7.137 -5.072 -2.043 1.00 30.32 H new ATOM 349 N THR A 66 8.395 -6.316 0.734 1.00 1.32 N ATOM 350 CA THR A 66 8.235 -7.749 0.882 1.00 3.23 C ATOM 351 C THR A 66 6.747 -8.071 0.959 1.00 0.14 C ATOM 352 O THR A 66 5.964 -7.215 1.382 1.00 42.24 O ATOM 353 CB THR A 66 9.062 -8.236 2.089 1.00 20.34 C ATOM 354 OG1 THR A 66 9.272 -7.231 3.077 1.00 71.11 O ATOM 355 CG2 THR A 66 10.442 -8.661 1.591 1.00 32.52 C ATOM 0 H THR A 66 7.913 -5.786 1.460 1.00 1.32 H new ATOM 0 HA THR A 66 8.623 -8.293 0.021 1.00 3.23 H new ATOM 0 HB THR A 66 8.498 -9.050 2.544 1.00 20.34 H new ATOM 0 HG1 THR A 66 9.800 -7.602 3.814 1.00 71.11 H new ATOM 0 HG21 THR A 66 11.041 -9.009 2.432 1.00 32.52 H new ATOM 0 HG22 THR A 66 10.334 -9.467 0.865 1.00 32.52 H new ATOM 0 HG23 THR A 66 10.936 -7.811 1.120 1.00 32.52 H new ATOM 363 N THR A 67 6.369 -9.303 0.646 1.00 15.32 N ATOM 364 CA THR A 67 5.014 -9.852 0.650 1.00 2.32 C ATOM 365 C THR A 67 4.230 -9.406 1.890 1.00 21.10 C ATOM 366 O THR A 67 3.114 -8.888 1.807 1.00 60.32 O ATOM 367 CB THR A 67 5.203 -11.384 0.640 1.00 43.13 C ATOM 368 OG1 THR A 67 6.205 -11.780 -0.285 1.00 52.35 O ATOM 369 CG2 THR A 67 3.909 -12.144 0.355 1.00 14.43 C ATOM 0 H THR A 67 7.054 -10.002 0.360 1.00 15.32 H new ATOM 0 HA THR A 67 4.438 -9.503 -0.207 1.00 2.32 H new ATOM 0 HB THR A 67 5.523 -11.646 1.648 1.00 43.13 H new ATOM 0 HG1 THR A 67 6.301 -12.755 -0.266 1.00 52.35 H new ATOM 0 HG21 THR A 67 4.108 -13.216 0.361 1.00 14.43 H new ATOM 0 HG22 THR A 67 3.171 -11.907 1.122 1.00 14.43 H new ATOM 0 HG23 THR A 67 3.523 -11.852 -0.622 1.00 14.43 H new ATOM 377 N GLN A 68 4.883 -9.556 3.041 1.00 11.33 N ATOM 378 CA GLN A 68 4.392 -9.240 4.370 1.00 43.30 C ATOM 379 C GLN A 68 3.893 -7.807 4.476 1.00 53.32 C ATOM 380 O GLN A 68 2.925 -7.553 5.176 1.00 22.20 O ATOM 381 CB GLN A 68 5.518 -9.518 5.375 1.00 5.32 C ATOM 382 CG GLN A 68 6.728 -8.593 5.149 1.00 1.15 C ATOM 383 CD GLN A 68 7.997 -9.158 5.751 1.00 54.12 C ATOM 384 OE1 GLN A 68 8.425 -8.732 6.817 1.00 43.54 O ATOM 385 NE2 GLN A 68 8.628 -10.100 5.068 1.00 41.34 N ATOM 0 H GLN A 68 5.833 -9.927 3.065 1.00 11.33 H new ATOM 0 HA GLN A 68 3.530 -9.869 4.591 1.00 43.30 H new ATOM 0 HB2 GLN A 68 5.142 -9.383 6.389 1.00 5.32 H new ATOM 0 HB3 GLN A 68 5.834 -10.558 5.288 1.00 5.32 H new ATOM 0 HG2 GLN A 68 6.872 -8.440 4.079 1.00 1.15 H new ATOM 0 HG3 GLN A 68 6.524 -7.616 5.587 1.00 1.15 H new ATOM 0 HE21 GLN A 68 8.244 -10.432 4.183 1.00 41.34 H new ATOM 0 HE22 GLN A 68 9.498 -10.494 5.426 1.00 41.34 H new ATOM 394 N MET A 69 4.544 -6.856 3.804 1.00 35.11 N ATOM 395 CA MET A 69 4.115 -5.477 3.863 1.00 11.21 C ATOM 396 C MET A 69 2.751 -5.359 3.180 1.00 64.54 C ATOM 397 O MET A 69 1.877 -4.674 3.711 1.00 5.34 O ATOM 398 CB MET A 69 5.198 -4.594 3.238 1.00 30.30 C ATOM 399 CG MET A 69 6.512 -4.640 4.027 1.00 55.14 C ATOM 400 SD MET A 69 7.908 -3.909 3.147 1.00 14.21 S ATOM 401 CE MET A 69 7.383 -2.172 3.054 1.00 23.13 C ATOM 0 H MET A 69 5.363 -7.023 3.220 1.00 35.11 H new ATOM 0 HA MET A 69 3.986 -5.133 4.889 1.00 11.21 H new ATOM 0 HB2 MET A 69 5.381 -4.917 2.213 1.00 30.30 H new ATOM 0 HB3 MET A 69 4.842 -3.565 3.189 1.00 30.30 H new ATOM 0 HG2 MET A 69 6.376 -4.118 4.974 1.00 55.14 H new ATOM 0 HG3 MET A 69 6.747 -5.677 4.266 1.00 55.14 H new ATOM 0 HE1 MET A 69 8.222 -1.555 2.733 1.00 23.13 H new ATOM 0 HE2 MET A 69 6.567 -2.076 2.338 1.00 23.13 H new ATOM 0 HE3 MET A 69 7.045 -1.841 4.036 1.00 23.13 H new ATOM 411 N VAL A 70 2.563 -6.029 2.028 1.00 32.15 N ATOM 412 CA VAL A 70 1.295 -5.999 1.304 1.00 2.31 C ATOM 413 C VAL A 70 0.165 -6.515 2.182 1.00 23.34 C ATOM 414 O VAL A 70 -0.813 -5.803 2.401 1.00 32.05 O ATOM 415 CB VAL A 70 1.306 -6.799 -0.021 1.00 34.32 C ATOM 416 CG1 VAL A 70 0.050 -6.479 -0.828 1.00 5.23 C ATOM 417 CG2 VAL A 70 2.532 -6.565 -0.889 1.00 42.24 C ATOM 0 H VAL A 70 3.283 -6.599 1.583 1.00 32.15 H new ATOM 0 HA VAL A 70 1.137 -4.952 1.045 1.00 2.31 H new ATOM 0 HB VAL A 70 1.334 -7.849 0.269 1.00 34.32 H new ATOM 0 HG11 VAL A 70 0.062 -7.044 -1.760 1.00 5.23 H new ATOM 0 HG12 VAL A 70 -0.833 -6.751 -0.250 1.00 5.23 H new ATOM 0 HG13 VAL A 70 0.023 -5.412 -1.051 1.00 5.23 H new ATOM 0 HG21 VAL A 70 2.456 -7.165 -1.796 1.00 42.24 H new ATOM 0 HG22 VAL A 70 2.593 -5.510 -1.156 1.00 42.24 H new ATOM 0 HG23 VAL A 70 3.428 -6.852 -0.338 1.00 42.24 H new ATOM 427 N GLU A 71 0.299 -7.751 2.666 1.00 51.21 N ATOM 428 CA GLU A 71 -0.732 -8.368 3.490 1.00 51.45 C ATOM 429 C GLU A 71 -1.007 -7.525 4.732 1.00 13.32 C ATOM 430 O GLU A 71 -2.173 -7.357 5.070 1.00 54.11 O ATOM 431 CB GLU A 71 -0.438 -9.843 3.815 1.00 21.33 C ATOM 432 CG GLU A 71 1.008 -10.071 4.221 1.00 34.24 C ATOM 433 CD GLU A 71 1.301 -11.426 4.852 1.00 3.13 C ATOM 434 OE1 GLU A 71 1.070 -11.573 6.074 1.00 11.14 O ATOM 435 OE2 GLU A 71 1.858 -12.309 4.160 1.00 63.01 O ATOM 0 H GLU A 71 1.114 -8.342 2.499 1.00 51.21 H new ATOM 0 HA GLU A 71 -1.650 -8.390 2.903 1.00 51.45 H new ATOM 0 HB2 GLU A 71 -1.095 -10.172 4.620 1.00 21.33 H new ATOM 0 HB3 GLU A 71 -0.669 -10.457 2.944 1.00 21.33 H new ATOM 0 HG2 GLU A 71 1.638 -9.955 3.339 1.00 34.24 H new ATOM 0 HG3 GLU A 71 1.298 -9.291 4.925 1.00 34.24 H new ATOM 442 N THR A 72 0.006 -6.958 5.395 1.00 51.01 N ATOM 443 CA THR A 72 -0.219 -6.134 6.587 1.00 72.53 C ATOM 444 C THR A 72 -1.148 -4.964 6.234 1.00 73.50 C ATOM 445 O THR A 72 -2.256 -4.907 6.776 1.00 61.43 O ATOM 446 CB THR A 72 1.104 -5.698 7.226 1.00 22.54 C ATOM 447 OG1 THR A 72 1.820 -6.849 7.632 1.00 72.43 O ATOM 448 CG2 THR A 72 0.875 -4.850 8.478 1.00 33.42 C ATOM 0 H THR A 72 0.986 -7.054 5.128 1.00 51.01 H new ATOM 0 HA THR A 72 -0.722 -6.726 7.352 1.00 72.53 H new ATOM 0 HB THR A 72 1.649 -5.113 6.485 1.00 22.54 H new ATOM 0 HG1 THR A 72 2.283 -7.236 6.860 1.00 72.43 H new ATOM 0 HG21 THR A 72 1.836 -4.560 8.902 1.00 33.42 H new ATOM 0 HG22 THR A 72 0.311 -3.956 8.213 1.00 33.42 H new ATOM 0 HG23 THR A 72 0.314 -5.429 9.212 1.00 33.42 H new ATOM 456 N VAL A 73 -0.745 -4.067 5.317 1.00 70.31 N ATOM 457 CA VAL A 73 -1.593 -2.944 4.917 1.00 1.14 C ATOM 458 C VAL A 73 -2.961 -3.476 4.510 1.00 24.50 C ATOM 459 O VAL A 73 -3.951 -2.939 4.972 1.00 73.01 O ATOM 460 CB VAL A 73 -0.997 -2.145 3.741 1.00 21.43 C ATOM 461 CG1 VAL A 73 -1.906 -0.995 3.272 1.00 14.52 C ATOM 462 CG2 VAL A 73 0.368 -1.545 4.059 1.00 42.42 C ATOM 0 H VAL A 73 0.158 -4.102 4.845 1.00 70.31 H new ATOM 0 HA VAL A 73 -1.670 -2.269 5.770 1.00 1.14 H new ATOM 0 HB VAL A 73 -0.900 -2.886 2.947 1.00 21.43 H new ATOM 0 HG11 VAL A 73 -1.431 -0.471 2.443 1.00 14.52 H new ATOM 0 HG12 VAL A 73 -2.864 -1.399 2.945 1.00 14.52 H new ATOM 0 HG13 VAL A 73 -2.067 -0.300 4.096 1.00 14.52 H new ATOM 0 HG21 VAL A 73 0.735 -0.995 3.192 1.00 42.42 H new ATOM 0 HG22 VAL A 73 0.279 -0.867 4.908 1.00 42.42 H new ATOM 0 HG23 VAL A 73 1.068 -2.343 4.305 1.00 42.42 H new ATOM 472 N GLN A 74 -3.045 -4.532 3.699 1.00 55.22 N ATOM 473 CA GLN A 74 -4.325 -5.080 3.256 1.00 32.41 C ATOM 474 C GLN A 74 -5.222 -5.539 4.412 1.00 62.35 C ATOM 475 O GLN A 74 -6.440 -5.363 4.325 1.00 2.25 O ATOM 476 CB GLN A 74 -4.079 -6.211 2.248 1.00 13.13 C ATOM 477 CG GLN A 74 -5.348 -6.844 1.654 1.00 55.03 C ATOM 478 CD GLN A 74 -6.087 -5.980 0.630 1.00 30.12 C ATOM 479 OE1 GLN A 74 -6.237 -6.375 -0.521 1.00 1.03 O ATOM 480 NE2 GLN A 74 -6.631 -4.829 0.985 1.00 20.33 N ATOM 0 H GLN A 74 -2.232 -5.028 3.333 1.00 55.22 H new ATOM 0 HA GLN A 74 -4.875 -4.275 2.769 1.00 32.41 H new ATOM 0 HB2 GLN A 74 -3.469 -5.823 1.432 1.00 13.13 H new ATOM 0 HB3 GLN A 74 -3.497 -6.992 2.737 1.00 13.13 H new ATOM 0 HG2 GLN A 74 -5.077 -7.788 1.181 1.00 55.03 H new ATOM 0 HG3 GLN A 74 -6.033 -7.080 2.469 1.00 55.03 H new ATOM 0 HE21 GLN A 74 -6.517 -4.484 1.938 1.00 20.33 H new ATOM 0 HE22 GLN A 74 -7.165 -4.286 0.306 1.00 20.33 H new ATOM 489 N ASN A 75 -4.666 -6.138 5.469 1.00 44.34 N ATOM 490 CA ASN A 75 -5.448 -6.595 6.619 1.00 3.45 C ATOM 491 C ASN A 75 -6.049 -5.382 7.319 1.00 41.21 C ATOM 492 O ASN A 75 -7.196 -5.417 7.765 1.00 11.22 O ATOM 493 CB ASN A 75 -4.590 -7.330 7.668 1.00 3.24 C ATOM 494 CG ASN A 75 -4.307 -8.790 7.364 1.00 72.43 C ATOM 495 OD1 ASN A 75 -5.146 -9.658 7.580 1.00 42.12 O ATOM 496 ND2 ASN A 75 -3.123 -9.104 6.880 1.00 1.42 N ATOM 0 H ASN A 75 -3.665 -6.319 5.551 1.00 44.34 H new ATOM 0 HA ASN A 75 -6.204 -7.280 6.235 1.00 3.45 H new ATOM 0 HB2 ASN A 75 -3.640 -6.806 7.769 1.00 3.24 H new ATOM 0 HB3 ASN A 75 -5.092 -7.267 8.633 1.00 3.24 H new ATOM 0 HD21 ASN A 75 -2.896 -10.078 6.681 1.00 1.42 H new ATOM 0 HD22 ASN A 75 -2.434 -8.373 6.705 1.00 1.42 H new ATOM 503 N LEU A 76 -5.262 -4.309 7.439 1.00 1.41 N ATOM 504 CA LEU A 76 -5.705 -3.091 8.105 1.00 2.35 C ATOM 505 C LEU A 76 -6.600 -2.235 7.210 1.00 11.23 C ATOM 506 O LEU A 76 -7.508 -1.573 7.704 1.00 74.31 O ATOM 507 CB LEU A 76 -4.500 -2.248 8.566 1.00 72.33 C ATOM 508 CG LEU A 76 -3.409 -2.962 9.398 1.00 61.02 C ATOM 509 CD1 LEU A 76 -2.640 -1.917 10.209 1.00 54.30 C ATOM 510 CD2 LEU A 76 -3.899 -4.052 10.363 1.00 72.23 C ATOM 0 H LEU A 76 -4.309 -4.264 7.079 1.00 1.41 H new ATOM 0 HA LEU A 76 -6.287 -3.407 8.971 1.00 2.35 H new ATOM 0 HB2 LEU A 76 -4.026 -1.826 7.680 1.00 72.33 H new ATOM 0 HB3 LEU A 76 -4.879 -1.412 9.154 1.00 72.33 H new ATOM 0 HG LEU A 76 -2.791 -3.477 8.663 1.00 61.02 H new ATOM 0 HD11 LEU A 76 -1.868 -2.411 10.799 1.00 54.30 H new ATOM 0 HD12 LEU A 76 -2.176 -1.200 9.532 1.00 54.30 H new ATOM 0 HD13 LEU A 76 -3.327 -1.395 10.875 1.00 54.30 H new ATOM 0 HD21 LEU A 76 -3.047 -4.481 10.890 1.00 72.23 H new ATOM 0 HD22 LEU A 76 -4.590 -3.616 11.084 1.00 72.23 H new ATOM 0 HD23 LEU A 76 -4.408 -4.834 9.800 1.00 72.23 H new ATOM 522 N ALA A 77 -6.350 -2.211 5.903 1.00 31.42 N ATOM 523 CA ALA A 77 -7.052 -1.452 4.888 1.00 5.33 C ATOM 524 C ALA A 77 -7.754 -2.413 3.924 1.00 74.52 C ATOM 525 O ALA A 77 -7.312 -2.579 2.782 1.00 51.25 O ATOM 526 CB ALA A 77 -6.046 -0.534 4.172 1.00 11.34 C ATOM 0 H ALA A 77 -5.593 -2.766 5.503 1.00 31.42 H new ATOM 0 HA ALA A 77 -7.822 -0.823 5.335 1.00 5.33 H new ATOM 0 HB1 ALA A 77 -6.562 0.043 3.405 1.00 11.34 H new ATOM 0 HB2 ALA A 77 -5.595 0.145 4.895 1.00 11.34 H new ATOM 0 HB3 ALA A 77 -5.267 -1.139 3.708 1.00 11.34 H new ATOM 532 N PRO A 78 -8.878 -3.031 4.327 1.00 42.14 N ATOM 533 CA PRO A 78 -9.610 -3.956 3.467 1.00 4.12 C ATOM 534 C PRO A 78 -10.242 -3.249 2.260 1.00 41.51 C ATOM 535 O PRO A 78 -10.682 -3.906 1.318 1.00 42.11 O ATOM 536 CB PRO A 78 -10.672 -4.589 4.372 1.00 4.42 C ATOM 537 CG PRO A 78 -10.900 -3.543 5.463 1.00 63.23 C ATOM 538 CD PRO A 78 -9.515 -2.926 5.632 1.00 54.05 C ATOM 0 HA PRO A 78 -8.947 -4.705 3.034 1.00 4.12 H new ATOM 0 HB2 PRO A 78 -11.590 -4.800 3.823 1.00 4.42 H new ATOM 0 HB3 PRO A 78 -10.327 -5.534 4.791 1.00 4.42 H new ATOM 0 HG2 PRO A 78 -11.640 -2.801 5.164 1.00 63.23 H new ATOM 0 HG3 PRO A 78 -11.258 -3.995 6.388 1.00 63.23 H new ATOM 0 HD2 PRO A 78 -9.585 -1.886 5.951 1.00 54.05 H new ATOM 0 HD3 PRO A 78 -8.940 -3.455 6.392 1.00 54.05 H new ATOM 546 N ASN A 79 -10.308 -1.912 2.269 1.00 24.31 N ATOM 547 CA ASN A 79 -10.881 -1.097 1.201 1.00 52.24 C ATOM 548 C ASN A 79 -9.898 -0.835 0.050 1.00 44.21 C ATOM 549 O ASN A 79 -10.272 -0.215 -0.945 1.00 25.44 O ATOM 550 CB ASN A 79 -11.375 0.212 1.827 1.00 13.15 C ATOM 551 CG ASN A 79 -12.113 1.160 0.888 1.00 45.23 C ATOM 552 OD1 ASN A 79 -11.997 2.372 1.041 1.00 64.31 O ATOM 553 ND2 ASN A 79 -12.922 0.689 -0.040 1.00 64.14 N ATOM 0 H ASN A 79 -9.952 -1.354 3.045 1.00 24.31 H new ATOM 0 HA ASN A 79 -11.709 -1.641 0.746 1.00 52.24 H new ATOM 0 HB2 ASN A 79 -12.035 -0.032 2.659 1.00 13.15 H new ATOM 0 HB3 ASN A 79 -10.517 0.739 2.245 1.00 13.15 H new ATOM 0 HD21 ASN A 79 -13.451 1.332 -0.630 1.00 64.14 H new ATOM 0 HD22 ASN A 79 -13.019 -0.318 -0.168 1.00 64.14 H new ATOM 560 N LEU A 80 -8.628 -1.231 0.175 1.00 10.21 N ATOM 561 CA LEU A 80 -7.639 -1.034 -0.885 1.00 65.21 C ATOM 562 C LEU A 80 -7.498 -2.317 -1.687 1.00 5.24 C ATOM 563 O LEU A 80 -7.795 -3.404 -1.182 1.00 54.32 O ATOM 564 CB LEU A 80 -6.263 -0.674 -0.299 1.00 62.00 C ATOM 565 CG LEU A 80 -6.141 0.768 0.217 1.00 53.53 C ATOM 566 CD1 LEU A 80 -4.695 1.011 0.647 1.00 44.41 C ATOM 567 CD2 LEU A 80 -6.515 1.822 -0.835 1.00 14.04 C ATOM 0 H LEU A 80 -8.260 -1.693 1.007 1.00 10.21 H new ATOM 0 HA LEU A 80 -7.981 -0.216 -1.519 1.00 65.21 H new ATOM 0 HB2 LEU A 80 -6.042 -1.358 0.520 1.00 62.00 H new ATOM 0 HB3 LEU A 80 -5.504 -0.837 -1.064 1.00 62.00 H new ATOM 0 HG LEU A 80 -6.840 0.872 1.047 1.00 53.53 H new ATOM 0 HD11 LEU A 80 -4.592 2.031 1.016 1.00 44.41 H new ATOM 0 HD12 LEU A 80 -4.428 0.310 1.438 1.00 44.41 H new ATOM 0 HD13 LEU A 80 -4.032 0.865 -0.206 1.00 44.41 H new ATOM 0 HD21 LEU A 80 -6.407 2.818 -0.406 1.00 14.04 H new ATOM 0 HD22 LEU A 80 -5.856 1.725 -1.698 1.00 14.04 H new ATOM 0 HD23 LEU A 80 -7.548 1.672 -1.149 1.00 14.04 H new ATOM 579 N HIS A 81 -7.065 -2.195 -2.938 1.00 23.04 N ATOM 580 CA HIS A 81 -6.840 -3.333 -3.808 1.00 45.41 C ATOM 581 C HIS A 81 -5.495 -3.926 -3.372 1.00 65.24 C ATOM 582 O HIS A 81 -4.589 -3.168 -3.000 1.00 35.14 O ATOM 583 CB HIS A 81 -6.749 -2.844 -5.250 1.00 73.43 C ATOM 584 CG HIS A 81 -6.744 -3.939 -6.271 1.00 23.54 C ATOM 585 ND1 HIS A 81 -5.599 -4.525 -6.799 1.00 11.03 N ATOM 586 CD2 HIS A 81 -7.843 -4.467 -6.875 1.00 22.45 C ATOM 587 CE1 HIS A 81 -6.032 -5.373 -7.747 1.00 30.40 C ATOM 588 NE2 HIS A 81 -7.374 -5.359 -7.812 1.00 62.40 N ATOM 0 H HIS A 81 -6.861 -1.296 -3.375 1.00 23.04 H new ATOM 0 HA HIS A 81 -7.641 -4.069 -3.746 1.00 45.41 H new ATOM 0 HB2 HIS A 81 -7.590 -2.180 -5.450 1.00 73.43 H new ATOM 0 HB3 HIS A 81 -5.841 -2.252 -5.364 1.00 73.43 H new ATOM 0 HD2 HIS A 81 -8.876 -4.233 -6.662 1.00 22.45 H new ATOM 0 HE1 HIS A 81 -5.391 -5.980 -8.369 1.00 30.40 H new ATOM 0 HE2 HIS A 81 -7.947 -5.914 -8.447 1.00 62.40 H new ATOM 596 N PRO A 82 -5.300 -5.248 -3.445 1.00 53.34 N ATOM 597 CA PRO A 82 -4.048 -5.858 -3.031 1.00 62.45 C ATOM 598 C PRO A 82 -2.868 -5.407 -3.897 1.00 64.21 C ATOM 599 O PRO A 82 -1.741 -5.290 -3.413 1.00 32.53 O ATOM 600 CB PRO A 82 -4.294 -7.370 -3.117 1.00 61.23 C ATOM 601 CG PRO A 82 -5.467 -7.522 -4.083 1.00 33.52 C ATOM 602 CD PRO A 82 -6.264 -6.242 -3.876 1.00 41.43 C ATOM 0 HA PRO A 82 -3.768 -5.556 -2.022 1.00 62.45 H new ATOM 0 HB2 PRO A 82 -3.411 -7.894 -3.482 1.00 61.23 H new ATOM 0 HB3 PRO A 82 -4.531 -7.788 -2.139 1.00 61.23 H new ATOM 0 HG2 PRO A 82 -5.128 -7.622 -5.114 1.00 33.52 H new ATOM 0 HG3 PRO A 82 -6.062 -8.407 -3.856 1.00 33.52 H new ATOM 0 HD2 PRO A 82 -6.759 -5.935 -4.798 1.00 41.43 H new ATOM 0 HD3 PRO A 82 -7.044 -6.382 -3.127 1.00 41.43 H new ATOM 610 N GLU A 83 -3.104 -5.123 -5.177 1.00 61.40 N ATOM 611 CA GLU A 83 -2.064 -4.723 -6.113 1.00 22.31 C ATOM 612 C GLU A 83 -1.611 -3.278 -5.881 1.00 3.30 C ATOM 613 O GLU A 83 -0.413 -2.993 -5.971 1.00 74.54 O ATOM 614 CB GLU A 83 -2.586 -4.965 -7.541 1.00 3.43 C ATOM 615 CG GLU A 83 -1.557 -5.522 -8.531 1.00 53.22 C ATOM 616 CD GLU A 83 -1.414 -7.047 -8.459 1.00 3.42 C ATOM 617 OE1 GLU A 83 -2.249 -7.754 -9.066 1.00 65.30 O ATOM 618 OE2 GLU A 83 -0.434 -7.545 -7.850 1.00 13.12 O ATOM 0 H GLU A 83 -4.034 -5.166 -5.594 1.00 61.40 H new ATOM 0 HA GLU A 83 -1.170 -5.326 -5.956 1.00 22.31 H new ATOM 0 HB2 GLU A 83 -3.427 -5.656 -7.490 1.00 3.43 H new ATOM 0 HB3 GLU A 83 -2.970 -4.024 -7.934 1.00 3.43 H new ATOM 0 HG2 GLU A 83 -1.845 -5.238 -9.543 1.00 53.22 H new ATOM 0 HG3 GLU A 83 -0.588 -5.063 -8.335 1.00 53.22 H new ATOM 625 N GLN A 84 -2.543 -2.369 -5.554 1.00 22.43 N ATOM 626 CA GLN A 84 -2.220 -0.964 -5.291 1.00 23.31 C ATOM 627 C GLN A 84 -1.224 -0.870 -4.148 1.00 43.14 C ATOM 628 O GLN A 84 -0.254 -0.122 -4.218 1.00 45.13 O ATOM 629 CB GLN A 84 -3.443 -0.173 -4.803 1.00 51.45 C ATOM 630 CG GLN A 84 -4.479 0.164 -5.861 1.00 43.41 C ATOM 631 CD GLN A 84 -5.666 0.856 -5.197 1.00 13.34 C ATOM 632 OE1 GLN A 84 -6.420 0.257 -4.431 1.00 53.15 O ATOM 633 NE2 GLN A 84 -5.814 2.150 -5.403 1.00 11.30 N ATOM 0 H GLN A 84 -3.535 -2.589 -5.466 1.00 22.43 H new ATOM 0 HA GLN A 84 -1.840 -0.561 -6.230 1.00 23.31 H new ATOM 0 HB2 GLN A 84 -3.931 -0.745 -4.014 1.00 51.45 H new ATOM 0 HB3 GLN A 84 -3.095 0.757 -4.354 1.00 51.45 H new ATOM 0 HG2 GLN A 84 -4.043 0.813 -6.621 1.00 43.41 H new ATOM 0 HG3 GLN A 84 -4.808 -0.744 -6.367 1.00 43.41 H new ATOM 0 HE21 GLN A 84 -5.185 2.640 -6.039 1.00 11.30 H new ATOM 0 HE22 GLN A 84 -6.557 2.661 -4.926 1.00 11.30 H new ATOM 642 N ILE A 85 -1.487 -1.637 -3.087 1.00 24.43 N ATOM 643 CA ILE A 85 -0.687 -1.665 -1.881 1.00 62.22 C ATOM 644 C ILE A 85 0.778 -1.828 -2.231 1.00 15.21 C ATOM 645 O ILE A 85 1.558 -0.972 -1.836 1.00 71.30 O ATOM 646 CB ILE A 85 -1.226 -2.726 -0.921 1.00 31.40 C ATOM 647 CG1 ILE A 85 -2.613 -2.308 -0.409 1.00 73.13 C ATOM 648 CG2 ILE A 85 -0.269 -2.902 0.260 1.00 21.44 C ATOM 649 CD1 ILE A 85 -3.321 -3.475 0.264 1.00 44.15 C ATOM 0 H ILE A 85 -2.286 -2.270 -3.052 1.00 24.43 H new ATOM 0 HA ILE A 85 -0.762 -0.715 -1.351 1.00 62.22 H new ATOM 0 HB ILE A 85 -1.310 -3.674 -1.453 1.00 31.40 H new ATOM 0 HG12 ILE A 85 -2.511 -1.484 0.297 1.00 73.13 H new ATOM 0 HG13 ILE A 85 -3.216 -1.942 -1.240 1.00 73.13 H new ATOM 0 HG21 ILE A 85 -0.663 -3.660 0.937 1.00 21.44 H new ATOM 0 HG22 ILE A 85 0.708 -3.216 -0.107 1.00 21.44 H new ATOM 0 HG23 ILE A 85 -0.170 -1.956 0.792 1.00 21.44 H new ATOM 0 HD11 ILE A 85 -4.300 -3.152 0.617 1.00 44.15 H new ATOM 0 HD12 ILE A 85 -3.444 -4.288 -0.452 1.00 44.15 H new ATOM 0 HD13 ILE A 85 -2.727 -3.822 1.109 1.00 44.15 H new ATOM 661 N ARG A 86 1.168 -2.874 -2.969 1.00 11.34 N ATOM 662 CA ARG A 86 2.574 -3.042 -3.339 1.00 21.15 C ATOM 663 C ARG A 86 3.166 -1.754 -3.911 1.00 63.12 C ATOM 664 O ARG A 86 4.258 -1.368 -3.500 1.00 21.11 O ATOM 665 CB ARG A 86 2.762 -4.227 -4.298 1.00 51.33 C ATOM 666 CG ARG A 86 4.222 -4.357 -4.792 1.00 0.11 C ATOM 667 CD ARG A 86 4.592 -3.574 -6.074 1.00 22.42 C ATOM 668 NE ARG A 86 3.651 -3.785 -7.189 1.00 54.03 N ATOM 669 CZ ARG A 86 3.499 -4.940 -7.864 1.00 43.14 C ATOM 670 NH1 ARG A 86 4.289 -5.977 -7.600 1.00 11.42 N ATOM 671 NH2 ARG A 86 2.560 -5.087 -8.791 1.00 42.11 N ATOM 0 H ARG A 86 0.543 -3.602 -3.315 1.00 11.34 H new ATOM 0 HA ARG A 86 3.126 -3.269 -2.427 1.00 21.15 H new ATOM 0 HB2 ARG A 86 2.468 -5.148 -3.796 1.00 51.33 H new ATOM 0 HB3 ARG A 86 2.100 -4.106 -5.156 1.00 51.33 H new ATOM 0 HG2 ARG A 86 4.883 -4.029 -3.990 1.00 0.11 H new ATOM 0 HG3 ARG A 86 4.430 -5.413 -4.966 1.00 0.11 H new ATOM 0 HD2 ARG A 86 4.632 -2.510 -5.840 1.00 22.42 H new ATOM 0 HD3 ARG A 86 5.592 -3.868 -6.393 1.00 22.42 H new ATOM 0 HE ARG A 86 3.070 -2.995 -7.471 1.00 54.03 H new ATOM 0 HH11 ARG A 86 5.012 -5.898 -6.885 1.00 11.42 H new ATOM 0 HH12 ARG A 86 4.172 -6.851 -8.113 1.00 11.42 H new ATOM 0 HH21 ARG A 86 1.931 -4.313 -9.007 1.00 42.11 H new ATOM 0 HH22 ARG A 86 2.467 -5.973 -9.287 1.00 42.11 H new ATOM 685 N TYR A 87 2.493 -1.104 -4.860 1.00 23.22 N ATOM 686 CA TYR A 87 3.014 0.125 -5.449 1.00 21.21 C ATOM 687 C TYR A 87 3.157 1.234 -4.408 1.00 64.22 C ATOM 688 O TYR A 87 4.140 1.981 -4.402 1.00 73.33 O ATOM 689 CB TYR A 87 2.098 0.590 -6.588 1.00 55.01 C ATOM 690 CG TYR A 87 2.755 1.572 -7.535 1.00 12.44 C ATOM 691 CD1 TYR A 87 3.985 1.249 -8.139 1.00 2.42 C ATOM 692 CD2 TYR A 87 2.119 2.787 -7.857 1.00 54.13 C ATOM 693 CE1 TYR A 87 4.564 2.120 -9.073 1.00 31.00 C ATOM 694 CE2 TYR A 87 2.701 3.665 -8.789 1.00 43.41 C ATOM 695 CZ TYR A 87 3.922 3.330 -9.417 1.00 53.03 C ATOM 696 OH TYR A 87 4.470 4.181 -10.331 1.00 13.51 O ATOM 0 H TYR A 87 1.593 -1.406 -5.234 1.00 23.22 H new ATOM 0 HA TYR A 87 4.007 -0.090 -5.844 1.00 21.21 H new ATOM 0 HB2 TYR A 87 1.766 -0.280 -7.154 1.00 55.01 H new ATOM 0 HB3 TYR A 87 1.207 1.051 -6.161 1.00 55.01 H new ATOM 0 HD1 TYR A 87 4.485 0.327 -7.882 1.00 2.42 H new ATOM 0 HD2 TYR A 87 1.182 3.045 -7.387 1.00 54.13 H new ATOM 0 HE1 TYR A 87 5.507 1.864 -9.532 1.00 31.00 H new ATOM 0 HE2 TYR A 87 2.213 4.599 -9.026 1.00 43.41 H new ATOM 0 HH TYR A 87 3.888 4.962 -10.441 1.00 13.51 H new ATOM 706 N SER A 88 2.171 1.345 -3.527 1.00 43.31 N ATOM 707 CA SER A 88 2.170 2.361 -2.490 1.00 10.42 C ATOM 708 C SER A 88 3.348 2.114 -1.563 1.00 54.31 C ATOM 709 O SER A 88 4.114 3.036 -1.325 1.00 74.14 O ATOM 710 CB SER A 88 0.836 2.397 -1.753 1.00 51.24 C ATOM 711 OG SER A 88 -0.182 2.753 -2.663 1.00 40.32 O ATOM 0 H SER A 88 1.354 0.735 -3.513 1.00 43.31 H new ATOM 0 HA SER A 88 2.287 3.348 -2.937 1.00 10.42 H new ATOM 0 HB2 SER A 88 0.623 1.423 -1.312 1.00 51.24 H new ATOM 0 HB3 SER A 88 0.877 3.115 -0.934 1.00 51.24 H new ATOM 0 HG SER A 88 -0.936 3.144 -2.174 1.00 40.32 H new ATOM 717 N LEU A 89 3.532 0.878 -1.100 1.00 65.21 N ATOM 718 CA LEU A 89 4.618 0.468 -0.220 1.00 22.32 C ATOM 719 C LEU A 89 5.961 0.782 -0.858 1.00 64.22 C ATOM 720 O LEU A 89 6.898 1.120 -0.147 1.00 50.22 O ATOM 721 CB LEU A 89 4.560 -1.044 0.004 1.00 51.03 C ATOM 722 CG LEU A 89 3.361 -1.509 0.821 1.00 53.30 C ATOM 723 CD1 LEU A 89 3.293 -3.024 0.736 1.00 63.11 C ATOM 724 CD2 LEU A 89 3.469 -1.059 2.270 1.00 43.32 C ATOM 0 H LEU A 89 2.905 0.110 -1.338 1.00 65.21 H new ATOM 0 HA LEU A 89 4.510 1.005 0.722 1.00 22.32 H new ATOM 0 HB2 LEU A 89 4.541 -1.543 -0.965 1.00 51.03 H new ATOM 0 HB3 LEU A 89 5.473 -1.361 0.508 1.00 51.03 H new ATOM 0 HG LEU A 89 2.451 -1.065 0.418 1.00 53.30 H new ATOM 0 HD11 LEU A 89 2.441 -3.383 1.314 1.00 63.11 H new ATOM 0 HD12 LEU A 89 3.178 -3.325 -0.305 1.00 63.11 H new ATOM 0 HD13 LEU A 89 4.211 -3.453 1.138 1.00 63.11 H new ATOM 0 HD21 LEU A 89 2.598 -1.407 2.825 1.00 43.32 H new ATOM 0 HD22 LEU A 89 4.373 -1.476 2.714 1.00 43.32 H new ATOM 0 HD23 LEU A 89 3.514 0.029 2.311 1.00 43.32 H new ATOM 736 N GLU A 90 6.086 0.620 -2.179 1.00 72.13 N ATOM 737 CA GLU A 90 7.336 0.912 -2.863 1.00 12.54 C ATOM 738 C GLU A 90 7.586 2.419 -2.823 1.00 51.23 C ATOM 739 O GLU A 90 8.725 2.845 -2.667 1.00 45.22 O ATOM 740 CB GLU A 90 7.325 0.398 -4.315 1.00 21.03 C ATOM 741 CG GLU A 90 7.662 -1.104 -4.414 1.00 72.35 C ATOM 742 CD GLU A 90 8.192 -1.550 -5.785 1.00 33.31 C ATOM 743 OE1 GLU A 90 8.708 -0.716 -6.566 1.00 63.42 O ATOM 744 OE2 GLU A 90 8.130 -2.767 -6.090 1.00 24.01 O ATOM 0 H GLU A 90 5.337 0.290 -2.788 1.00 72.13 H new ATOM 0 HA GLU A 90 8.145 0.392 -2.350 1.00 12.54 H new ATOM 0 HB2 GLU A 90 6.343 0.576 -4.752 1.00 21.03 H new ATOM 0 HB3 GLU A 90 8.044 0.968 -4.904 1.00 21.03 H new ATOM 0 HG2 GLU A 90 8.405 -1.347 -3.655 1.00 72.35 H new ATOM 0 HG3 GLU A 90 6.767 -1.680 -4.180 1.00 72.35 H new ATOM 751 N ASN A 91 6.547 3.244 -2.960 1.00 62.43 N ATOM 752 CA ASN A 91 6.714 4.692 -2.941 1.00 42.43 C ATOM 753 C ASN A 91 6.923 5.228 -1.526 1.00 23.55 C ATOM 754 O ASN A 91 7.855 5.997 -1.304 1.00 63.00 O ATOM 755 CB ASN A 91 5.544 5.379 -3.655 1.00 35.12 C ATOM 756 CG ASN A 91 5.728 5.247 -5.161 1.00 33.54 C ATOM 757 OD1 ASN A 91 6.418 6.048 -5.786 1.00 41.54 O ATOM 758 ND2 ASN A 91 5.208 4.199 -5.772 1.00 33.43 N ATOM 0 H ASN A 91 5.584 2.932 -3.085 1.00 62.43 H new ATOM 0 HA ASN A 91 7.624 4.931 -3.491 1.00 42.43 H new ATOM 0 HB2 ASN A 91 4.600 4.926 -3.351 1.00 35.12 H new ATOM 0 HB3 ASN A 91 5.498 6.431 -3.373 1.00 35.12 H new ATOM 0 HD21 ASN A 91 5.379 4.052 -6.767 1.00 33.43 H new ATOM 0 HD22 ASN A 91 4.636 3.536 -5.249 1.00 33.43 H new ATOM 765 N THR A 92 6.101 4.835 -0.556 1.00 12.00 N ATOM 766 CA THR A 92 6.184 5.279 0.826 1.00 15.54 C ATOM 767 C THR A 92 7.400 4.675 1.534 1.00 21.22 C ATOM 768 O THR A 92 8.078 5.349 2.312 1.00 34.02 O ATOM 769 CB THR A 92 4.879 4.873 1.532 1.00 34.15 C ATOM 770 OG1 THR A 92 4.744 3.466 1.510 1.00 35.23 O ATOM 771 CG2 THR A 92 3.629 5.482 0.886 1.00 63.41 C ATOM 0 H THR A 92 5.337 4.179 -0.719 1.00 12.00 H new ATOM 0 HA THR A 92 6.309 6.361 0.859 1.00 15.54 H new ATOM 0 HB THR A 92 4.950 5.253 2.551 1.00 34.15 H new ATOM 0 HG1 THR A 92 3.851 3.218 1.827 1.00 35.23 H new ATOM 0 HG21 THR A 92 2.743 5.157 1.431 1.00 63.41 H new ATOM 0 HG22 THR A 92 3.696 6.569 0.918 1.00 63.41 H new ATOM 0 HG23 THR A 92 3.558 5.153 -0.151 1.00 63.41 H new ATOM 779 N GLY A 93 7.701 3.408 1.237 1.00 54.54 N ATOM 780 CA GLY A 93 8.784 2.616 1.792 1.00 54.41 C ATOM 781 C GLY A 93 8.381 1.969 3.119 1.00 74.10 C ATOM 782 O GLY A 93 9.168 1.184 3.655 1.00 44.32 O ATOM 0 H GLY A 93 7.154 2.880 0.557 1.00 54.54 H new ATOM 0 HA2 GLY A 93 9.072 1.842 1.081 1.00 54.41 H new ATOM 0 HA3 GLY A 93 9.658 3.249 1.945 1.00 54.41 H new ATOM 786 N SER A 94 7.168 2.233 3.634 1.00 3.24 N ATOM 787 CA SER A 94 6.689 1.716 4.906 1.00 4.34 C ATOM 788 C SER A 94 5.193 1.396 4.885 1.00 43.25 C ATOM 789 O SER A 94 4.383 2.069 4.238 1.00 14.13 O ATOM 790 CB SER A 94 6.956 2.781 5.984 1.00 23.10 C ATOM 791 OG SER A 94 8.172 3.471 5.796 1.00 4.23 O ATOM 0 H SER A 94 6.487 2.825 3.159 1.00 3.24 H new ATOM 0 HA SER A 94 7.216 0.785 5.115 1.00 4.34 H new ATOM 0 HB2 SER A 94 6.136 3.499 5.987 1.00 23.10 H new ATOM 0 HB3 SER A 94 6.965 2.303 6.963 1.00 23.10 H new ATOM 0 HG SER A 94 8.286 4.134 6.509 1.00 4.23 H new ATOM 797 N VAL A 95 4.831 0.344 5.608 1.00 34.14 N ATOM 798 CA VAL A 95 3.462 -0.138 5.780 1.00 21.43 C ATOM 799 C VAL A 95 2.710 0.953 6.529 1.00 61.14 C ATOM 800 O VAL A 95 1.669 1.404 6.065 1.00 22.14 O ATOM 801 CB VAL A 95 3.461 -1.446 6.601 1.00 51.21 C ATOM 802 CG1 VAL A 95 2.079 -1.929 7.063 1.00 12.03 C ATOM 803 CG2 VAL A 95 4.164 -2.561 5.833 1.00 15.21 C ATOM 0 H VAL A 95 5.512 -0.223 6.114 1.00 34.14 H new ATOM 0 HA VAL A 95 2.993 -0.350 4.819 1.00 21.43 H new ATOM 0 HB VAL A 95 4.006 -1.200 7.512 1.00 51.21 H new ATOM 0 HG11 VAL A 95 2.188 -2.853 7.631 1.00 12.03 H new ATOM 0 HG12 VAL A 95 1.620 -1.168 7.694 1.00 12.03 H new ATOM 0 HG13 VAL A 95 1.447 -2.109 6.193 1.00 12.03 H new ATOM 0 HG21 VAL A 95 4.153 -3.475 6.427 1.00 15.21 H new ATOM 0 HG22 VAL A 95 3.646 -2.735 4.890 1.00 15.21 H new ATOM 0 HG23 VAL A 95 5.195 -2.271 5.633 1.00 15.21 H new ATOM 813 N GLU A 96 3.270 1.379 7.659 1.00 72.21 N ATOM 814 CA GLU A 96 2.745 2.396 8.546 1.00 53.13 C ATOM 815 C GLU A 96 2.350 3.644 7.761 1.00 0.11 C ATOM 816 O GLU A 96 1.202 4.058 7.838 1.00 65.54 O ATOM 817 CB GLU A 96 3.780 2.641 9.656 1.00 43.12 C ATOM 818 CG GLU A 96 5.049 3.367 9.185 1.00 45.11 C ATOM 819 CD GLU A 96 6.248 3.057 10.070 1.00 33.21 C ATOM 820 OE1 GLU A 96 6.636 1.869 10.106 1.00 74.41 O ATOM 821 OE2 GLU A 96 6.807 3.981 10.702 1.00 74.13 O ATOM 0 H GLU A 96 4.154 0.996 7.993 1.00 72.21 H new ATOM 0 HA GLU A 96 1.823 2.070 9.027 1.00 53.13 H new ATOM 0 HB2 GLU A 96 3.314 3.225 10.449 1.00 43.12 H new ATOM 0 HB3 GLU A 96 4.064 1.683 10.091 1.00 43.12 H new ATOM 0 HG2 GLU A 96 5.272 3.077 8.158 1.00 45.11 H new ATOM 0 HG3 GLU A 96 4.871 4.442 9.181 1.00 45.11 H new ATOM 828 N GLU A 97 3.253 4.179 6.936 1.00 4.41 N ATOM 829 CA GLU A 97 3.014 5.377 6.134 1.00 12.35 C ATOM 830 C GLU A 97 1.825 5.139 5.201 1.00 0.41 C ATOM 831 O GLU A 97 0.949 5.987 5.056 1.00 11.12 O ATOM 832 CB GLU A 97 4.298 5.736 5.368 1.00 3.03 C ATOM 833 CG GLU A 97 4.196 6.997 4.497 1.00 3.35 C ATOM 834 CD GLU A 97 4.061 8.305 5.285 1.00 74.13 C ATOM 835 OE1 GLU A 97 2.969 8.596 5.825 1.00 21.45 O ATOM 836 OE2 GLU A 97 5.018 9.111 5.295 1.00 61.53 O ATOM 0 H GLU A 97 4.185 3.785 6.806 1.00 4.41 H new ATOM 0 HA GLU A 97 2.761 6.224 6.772 1.00 12.35 H new ATOM 0 HB2 GLU A 97 5.107 5.872 6.086 1.00 3.03 H new ATOM 0 HB3 GLU A 97 4.573 4.894 4.733 1.00 3.03 H new ATOM 0 HG2 GLU A 97 5.081 7.059 3.864 1.00 3.35 H new ATOM 0 HG3 GLU A 97 3.337 6.897 3.834 1.00 3.35 H new ATOM 843 N THR A 98 1.778 3.964 4.575 1.00 2.14 N ATOM 844 CA THR A 98 0.714 3.570 3.665 1.00 0.15 C ATOM 845 C THR A 98 -0.639 3.538 4.399 1.00 14.30 C ATOM 846 O THR A 98 -1.663 3.969 3.865 1.00 4.41 O ATOM 847 CB THR A 98 1.111 2.243 3.005 1.00 2.21 C ATOM 848 OG1 THR A 98 2.406 2.373 2.449 1.00 44.53 O ATOM 849 CG2 THR A 98 0.181 1.866 1.863 1.00 72.54 C ATOM 0 H THR A 98 2.495 3.248 4.691 1.00 2.14 H new ATOM 0 HA THR A 98 0.582 4.300 2.867 1.00 0.15 H new ATOM 0 HB THR A 98 1.063 1.476 3.778 1.00 2.21 H new ATOM 0 HG1 THR A 98 3.076 2.128 3.121 1.00 44.53 H new ATOM 0 HG21 THR A 98 0.503 0.920 1.428 1.00 72.54 H new ATOM 0 HG22 THR A 98 -0.836 1.764 2.241 1.00 72.54 H new ATOM 0 HG23 THR A 98 0.208 2.644 1.100 1.00 72.54 H new ATOM 857 N VAL A 99 -0.656 3.065 5.638 1.00 65.02 N ATOM 858 CA VAL A 99 -1.857 2.987 6.461 1.00 55.11 C ATOM 859 C VAL A 99 -2.238 4.390 6.979 1.00 62.12 C ATOM 860 O VAL A 99 -3.429 4.701 7.079 1.00 41.12 O ATOM 861 CB VAL A 99 -1.622 1.954 7.585 1.00 64.04 C ATOM 862 CG1 VAL A 99 -2.787 1.889 8.574 1.00 63.14 C ATOM 863 CG2 VAL A 99 -1.464 0.541 6.992 1.00 2.51 C ATOM 0 H VAL A 99 0.180 2.718 6.109 1.00 65.02 H new ATOM 0 HA VAL A 99 -2.711 2.643 5.877 1.00 55.11 H new ATOM 0 HB VAL A 99 -0.719 2.278 8.103 1.00 64.04 H new ATOM 0 HG11 VAL A 99 -2.570 1.148 9.343 1.00 63.14 H new ATOM 0 HG12 VAL A 99 -2.924 2.865 9.039 1.00 63.14 H new ATOM 0 HG13 VAL A 99 -3.698 1.608 8.045 1.00 63.14 H new ATOM 0 HG21 VAL A 99 -1.299 -0.175 7.797 1.00 2.51 H new ATOM 0 HG22 VAL A 99 -2.369 0.272 6.447 1.00 2.51 H new ATOM 0 HG23 VAL A 99 -0.612 0.525 6.312 1.00 2.51 H new ATOM 873 N GLU A 100 -1.249 5.243 7.270 1.00 34.41 N ATOM 874 CA GLU A 100 -1.407 6.603 7.780 1.00 33.45 C ATOM 875 C GLU A 100 -2.026 7.521 6.726 1.00 75.22 C ATOM 876 O GLU A 100 -2.862 8.364 7.049 1.00 31.24 O ATOM 877 CB GLU A 100 -0.054 7.170 8.245 1.00 23.42 C ATOM 878 CG GLU A 100 0.413 6.679 9.629 1.00 14.55 C ATOM 879 CD GLU A 100 1.233 7.744 10.372 1.00 63.24 C ATOM 880 OE1 GLU A 100 2.233 8.253 9.815 1.00 63.42 O ATOM 881 OE2 GLU A 100 0.833 8.129 11.495 1.00 33.33 O ATOM 0 H GLU A 100 -0.269 4.987 7.149 1.00 34.41 H new ATOM 0 HA GLU A 100 -2.083 6.559 8.634 1.00 33.45 H new ATOM 0 HB2 GLU A 100 0.705 6.910 7.508 1.00 23.42 H new ATOM 0 HB3 GLU A 100 -0.120 8.258 8.264 1.00 23.42 H new ATOM 0 HG2 GLU A 100 -0.455 6.407 10.229 1.00 14.55 H new ATOM 0 HG3 GLU A 100 1.014 5.777 9.510 1.00 14.55 H new ATOM 888 N ARG A 101 -1.634 7.369 5.464 1.00 42.34 N ATOM 889 CA ARG A 101 -2.169 8.160 4.359 1.00 75.20 C ATOM 890 C ARG A 101 -3.532 7.595 3.961 1.00 35.04 C ATOM 891 O ARG A 101 -4.447 8.354 3.648 1.00 45.51 O ATOM 892 CB ARG A 101 -1.147 8.170 3.216 1.00 42.52 C ATOM 893 CG ARG A 101 -0.924 6.778 2.618 1.00 12.42 C ATOM 894 CD ARG A 101 0.305 6.646 1.732 1.00 1.54 C ATOM 895 NE ARG A 101 0.284 7.684 0.711 1.00 35.20 N ATOM 896 CZ ARG A 101 -0.411 7.709 -0.433 1.00 23.41 C ATOM 897 NH1 ARG A 101 -1.157 6.674 -0.797 1.00 24.12 N ATOM 898 NH2 ARG A 101 -0.382 8.771 -1.223 1.00 13.43 N ATOM 0 H ARG A 101 -0.931 6.688 5.177 1.00 42.34 H new ATOM 0 HA ARG A 101 -2.331 9.199 4.645 1.00 75.20 H new ATOM 0 HB2 ARG A 101 -1.488 8.848 2.434 1.00 42.52 H new ATOM 0 HB3 ARG A 101 -0.198 8.560 3.584 1.00 42.52 H new ATOM 0 HG2 ARG A 101 -0.845 6.058 3.433 1.00 12.42 H new ATOM 0 HG3 ARG A 101 -1.804 6.505 2.036 1.00 12.42 H new ATOM 0 HD2 ARG A 101 1.210 6.731 2.333 1.00 1.54 H new ATOM 0 HD3 ARG A 101 0.325 5.662 1.264 1.00 1.54 H new ATOM 0 HE ARG A 101 0.874 8.496 0.890 1.00 35.20 H new ATOM 0 HH11 ARG A 101 -1.206 5.846 -0.203 1.00 24.12 H new ATOM 0 HH12 ARG A 101 -1.682 6.706 -1.671 1.00 24.12 H new ATOM 0 HH21 ARG A 101 0.175 9.585 -0.963 1.00 13.43 H new ATOM 0 HH22 ARG A 101 -0.917 8.775 -2.092 1.00 13.43 H new ATOM 912 N TYR A 102 -3.687 6.269 4.005 1.00 71.24 N ATOM 913 CA TYR A 102 -4.935 5.581 3.674 1.00 72.32 C ATOM 914 C TYR A 102 -6.076 6.148 4.519 1.00 22.02 C ATOM 915 O TYR A 102 -7.059 6.635 3.972 1.00 12.02 O ATOM 916 CB TYR A 102 -4.750 4.082 3.866 1.00 22.40 C ATOM 917 CG TYR A 102 -6.027 3.330 4.093 1.00 10.12 C ATOM 918 CD1 TYR A 102 -6.855 3.000 3.010 1.00 23.40 C ATOM 919 CD2 TYR A 102 -6.395 3.001 5.405 1.00 72.41 C ATOM 920 CE1 TYR A 102 -8.026 2.259 3.230 1.00 52.13 C ATOM 921 CE2 TYR A 102 -7.572 2.280 5.633 1.00 14.02 C ATOM 922 CZ TYR A 102 -8.380 1.874 4.543 1.00 53.41 C ATOM 923 OH TYR A 102 -9.500 1.132 4.748 1.00 61.44 O ATOM 0 H TYR A 102 -2.936 5.634 4.276 1.00 71.24 H new ATOM 0 HA TYR A 102 -5.198 5.747 2.629 1.00 72.32 H new ATOM 0 HB2 TYR A 102 -4.252 3.673 2.987 1.00 22.40 H new ATOM 0 HB3 TYR A 102 -4.087 3.915 4.715 1.00 22.40 H new ATOM 0 HD1 TYR A 102 -6.592 3.315 2.011 1.00 23.40 H new ATOM 0 HD2 TYR A 102 -5.773 3.302 6.235 1.00 72.41 H new ATOM 0 HE1 TYR A 102 -8.656 1.983 2.397 1.00 52.13 H new ATOM 0 HE2 TYR A 102 -7.865 2.032 6.643 1.00 14.02 H new ATOM 0 HH TYR A 102 -9.601 0.950 5.706 1.00 61.44 H new ATOM 933 N LEU A 103 -5.932 6.166 5.847 1.00 15.14 N ATOM 934 CA LEU A 103 -6.963 6.728 6.735 1.00 52.33 C ATOM 935 C LEU A 103 -7.231 8.228 6.482 1.00 11.10 C ATOM 936 O LEU A 103 -8.242 8.765 6.936 1.00 10.23 O ATOM 937 CB LEU A 103 -6.632 6.447 8.200 1.00 74.42 C ATOM 938 CG LEU A 103 -5.290 7.010 8.702 1.00 34.53 C ATOM 939 CD1 LEU A 103 -5.405 8.500 9.050 1.00 31.44 C ATOM 940 CD2 LEU A 103 -4.809 6.224 9.924 1.00 74.42 C ATOM 0 H LEU A 103 -5.114 5.799 6.334 1.00 15.14 H new ATOM 0 HA LEU A 103 -7.896 6.219 6.494 1.00 52.33 H new ATOM 0 HB2 LEU A 103 -7.431 6.856 8.819 1.00 74.42 H new ATOM 0 HB3 LEU A 103 -6.632 5.368 8.353 1.00 74.42 H new ATOM 0 HG LEU A 103 -4.562 6.904 7.897 1.00 34.53 H new ATOM 0 HD11 LEU A 103 -4.441 8.867 9.401 1.00 31.44 H new ATOM 0 HD12 LEU A 103 -5.705 9.059 8.163 1.00 31.44 H new ATOM 0 HD13 LEU A 103 -6.151 8.634 9.833 1.00 31.44 H new ATOM 0 HD21 LEU A 103 -3.859 6.633 10.269 1.00 74.42 H new ATOM 0 HD22 LEU A 103 -5.548 6.302 10.721 1.00 74.42 H new ATOM 0 HD23 LEU A 103 -4.677 5.176 9.654 1.00 74.42 H new ATOM 952 N ARG A 104 -6.319 8.937 5.810 1.00 43.31 N ATOM 953 CA ARG A 104 -6.478 10.353 5.454 1.00 0.10 C ATOM 954 C ARG A 104 -7.343 10.422 4.184 1.00 14.20 C ATOM 955 O ARG A 104 -7.915 11.477 3.893 1.00 34.43 O ATOM 956 CB ARG A 104 -5.081 11.028 5.269 1.00 24.03 C ATOM 957 CG ARG A 104 -4.831 11.660 3.880 1.00 55.53 C ATOM 958 CD ARG A 104 -3.392 11.825 3.414 1.00 10.32 C ATOM 959 NE ARG A 104 -2.580 12.777 4.174 1.00 3.00 N ATOM 960 CZ ARG A 104 -1.259 12.650 4.348 1.00 45.25 C ATOM 961 NH1 ARG A 104 -0.593 11.668 3.737 1.00 44.20 N ATOM 962 NH2 ARG A 104 -0.608 13.512 5.110 1.00 25.02 N ATOM 0 H ARG A 104 -5.435 8.538 5.493 1.00 43.31 H new ATOM 0 HA ARG A 104 -6.977 10.906 6.250 1.00 0.10 H new ATOM 0 HB2 ARG A 104 -4.966 11.802 6.028 1.00 24.03 H new ATOM 0 HB3 ARG A 104 -4.308 10.282 5.455 1.00 24.03 H new ATOM 0 HG2 ARG A 104 -5.353 11.054 3.140 1.00 55.53 H new ATOM 0 HG3 ARG A 104 -5.298 12.645 3.873 1.00 55.53 H new ATOM 0 HD2 ARG A 104 -2.905 10.851 3.450 1.00 10.32 H new ATOM 0 HD3 ARG A 104 -3.402 12.138 2.370 1.00 10.32 H new ATOM 0 HE ARG A 104 -3.046 13.581 4.594 1.00 3.00 H new ATOM 0 HH11 ARG A 104 -1.091 11.012 3.135 1.00 44.20 H new ATOM 0 HH12 ARG A 104 0.414 11.574 3.872 1.00 44.20 H new ATOM 0 HH21 ARG A 104 -1.112 14.273 5.565 1.00 25.02 H new ATOM 0 HH22 ARG A 104 0.399 13.416 5.243 1.00 25.02 H new ATOM 976 N GLY A 105 -7.450 9.322 3.435 1.00 70.03 N ATOM 977 CA GLY A 105 -8.189 9.214 2.196 1.00 63.24 C ATOM 978 C GLY A 105 -7.333 9.718 1.044 1.00 43.31 C ATOM 979 O GLY A 105 -7.894 10.305 0.116 1.00 21.20 O ATOM 0 H GLY A 105 -6.998 8.446 3.697 1.00 70.03 H new ATOM 0 HA2 GLY A 105 -8.476 8.177 2.022 1.00 63.24 H new ATOM 0 HA3 GLY A 105 -9.110 9.794 2.259 1.00 63.24 H new ATOM 983 N ASP A 106 -6.005 9.546 1.138 1.00 54.43 N ATOM 984 CA ASP A 106 -5.011 9.975 0.149 1.00 44.50 C ATOM 985 C ASP A 106 -5.214 9.269 -1.184 1.00 52.33 C ATOM 986 O ASP A 106 -6.058 8.386 -1.323 1.00 73.24 O ATOM 987 CB ASP A 106 -3.582 9.648 0.621 1.00 44.34 C ATOM 988 CG ASP A 106 -2.532 10.698 0.250 1.00 40.42 C ATOM 989 OD1 ASP A 106 -2.586 11.271 -0.863 1.00 34.14 O ATOM 990 OD2 ASP A 106 -1.617 10.928 1.077 1.00 54.20 O ATOM 0 H ASP A 106 -5.579 9.084 1.941 1.00 54.43 H new ATOM 0 HA ASP A 106 -5.141 11.051 0.032 1.00 44.50 H new ATOM 0 HB2 ASP A 106 -3.590 9.528 1.704 1.00 44.34 H new ATOM 0 HB3 ASP A 106 -3.284 8.689 0.197 1.00 44.34 H new ATOM 995 N GLU A 107 -4.411 9.630 -2.171 1.00 42.30 N ATOM 996 CA GLU A 107 -4.464 9.039 -3.484 1.00 14.34 C ATOM 997 C GLU A 107 -3.668 7.747 -3.512 1.00 42.33 C ATOM 998 O GLU A 107 -2.588 7.654 -2.921 1.00 64.33 O ATOM 999 CB GLU A 107 -4.007 10.053 -4.519 1.00 40.03 C ATOM 1000 CG GLU A 107 -2.591 10.623 -4.369 1.00 34.31 C ATOM 1001 CD GLU A 107 -2.214 11.524 -5.549 1.00 24.02 C ATOM 1002 OE1 GLU A 107 -3.110 12.103 -6.203 1.00 5.44 O ATOM 1003 OE2 GLU A 107 -1.002 11.571 -5.897 1.00 33.41 O ATOM 0 H GLU A 107 -3.697 10.352 -2.074 1.00 42.30 H new ATOM 0 HA GLU A 107 -5.490 8.770 -3.736 1.00 14.34 H new ATOM 0 HB2 GLU A 107 -4.081 9.588 -5.502 1.00 40.03 H new ATOM 0 HB3 GLU A 107 -4.709 10.887 -4.507 1.00 40.03 H new ATOM 0 HG2 GLU A 107 -2.524 11.192 -3.441 1.00 34.31 H new ATOM 0 HG3 GLU A 107 -1.875 9.804 -4.293 1.00 34.31 H new ATOM 1010 N PHE A 108 -4.220 6.745 -4.191 1.00 73.24 N ATOM 1011 CA PHE A 108 -3.624 5.433 -4.338 1.00 50.13 C ATOM 1012 C PHE A 108 -3.763 4.990 -5.787 1.00 72.20 C ATOM 1013 O PHE A 108 -4.845 4.623 -6.247 1.00 72.24 O ATOM 1014 CB PHE A 108 -4.313 4.416 -3.412 1.00 75.20 C ATOM 1015 CG PHE A 108 -3.878 4.466 -1.964 1.00 64.33 C ATOM 1016 CD1 PHE A 108 -4.359 5.466 -1.105 1.00 71.22 C ATOM 1017 CD2 PHE A 108 -2.987 3.497 -1.470 1.00 3.20 C ATOM 1018 CE1 PHE A 108 -3.912 5.535 0.221 1.00 43.15 C ATOM 1019 CE2 PHE A 108 -2.553 3.552 -0.137 1.00 73.42 C ATOM 1020 CZ PHE A 108 -3.010 4.574 0.709 1.00 12.41 C ATOM 0 H PHE A 108 -5.119 6.832 -4.665 1.00 73.24 H new ATOM 0 HA PHE A 108 -2.571 5.485 -4.062 1.00 50.13 H new ATOM 0 HB2 PHE A 108 -5.390 4.579 -3.457 1.00 75.20 H new ATOM 0 HB3 PHE A 108 -4.126 3.413 -3.797 1.00 75.20 H new ATOM 0 HD1 PHE A 108 -5.077 6.186 -1.468 1.00 71.22 H new ATOM 0 HD2 PHE A 108 -2.636 2.708 -2.119 1.00 3.20 H new ATOM 0 HE1 PHE A 108 -4.260 6.326 0.868 1.00 43.15 H new ATOM 0 HE2 PHE A 108 -1.867 2.807 0.238 1.00 73.42 H new ATOM 0 HZ PHE A 108 -2.669 4.622 1.733 1.00 12.41 H new ATOM 1030 N SER A 109 -2.641 4.968 -6.487 1.00 54.12 N ATOM 1031 CA SER A 109 -2.559 4.534 -7.875 1.00 3.22 C ATOM 1032 C SER A 109 -2.246 3.036 -7.912 1.00 10.12 C ATOM 1033 O SER A 109 -2.055 2.396 -6.873 1.00 63.10 O ATOM 1034 CB SER A 109 -1.469 5.323 -8.605 1.00 72.04 C ATOM 1035 OG SER A 109 -1.812 6.690 -8.645 1.00 45.22 O ATOM 0 H SER A 109 -1.743 5.257 -6.100 1.00 54.12 H new ATOM 0 HA SER A 109 -3.510 4.717 -8.375 1.00 3.22 H new ATOM 0 HB2 SER A 109 -0.513 5.194 -8.098 1.00 72.04 H new ATOM 0 HB3 SER A 109 -1.347 4.940 -9.618 1.00 72.04 H new ATOM 0 HG SER A 109 -1.110 7.190 -9.112 1.00 45.22 H new ATOM 1041 N PHE A 110 -2.218 2.470 -9.113 1.00 72.13 N ATOM 1042 CA PHE A 110 -1.927 1.072 -9.364 1.00 22.44 C ATOM 1043 C PHE A 110 -0.492 0.953 -9.885 1.00 73.30 C ATOM 1044 O PHE A 110 0.039 1.909 -10.457 1.00 13.02 O ATOM 1045 CB PHE A 110 -2.949 0.501 -10.356 1.00 61.20 C ATOM 1046 CG PHE A 110 -4.266 0.160 -9.689 1.00 71.34 C ATOM 1047 CD1 PHE A 110 -5.187 1.175 -9.367 1.00 22.32 C ATOM 1048 CD2 PHE A 110 -4.547 -1.171 -9.332 1.00 4.45 C ATOM 1049 CE1 PHE A 110 -6.368 0.862 -8.674 1.00 2.03 C ATOM 1050 CE2 PHE A 110 -5.748 -1.486 -8.678 1.00 11.04 C ATOM 1051 CZ PHE A 110 -6.649 -0.467 -8.328 1.00 50.12 C ATOM 0 H PHE A 110 -2.405 2.995 -9.967 1.00 72.13 H new ATOM 0 HA PHE A 110 -2.006 0.491 -8.445 1.00 22.44 H new ATOM 0 HB2 PHE A 110 -3.124 1.225 -11.152 1.00 61.20 H new ATOM 0 HB3 PHE A 110 -2.538 -0.394 -10.823 1.00 61.20 H new ATOM 0 HD1 PHE A 110 -4.985 2.197 -9.653 1.00 22.32 H new ATOM 0 HD2 PHE A 110 -3.837 -1.952 -9.562 1.00 4.45 H new ATOM 0 HE1 PHE A 110 -7.061 1.647 -8.407 1.00 2.03 H new ATOM 0 HE2 PHE A 110 -5.980 -2.514 -8.443 1.00 11.04 H new ATOM 0 HZ PHE A 110 -7.556 -0.707 -7.793 1.00 50.12 H new ATOM 1061 N PRO A 111 0.141 -0.216 -9.713 1.00 12.14 N ATOM 1062 CA PRO A 111 1.506 -0.448 -10.157 1.00 5.31 C ATOM 1063 C PRO A 111 1.656 -0.495 -11.677 1.00 52.12 C ATOM 1064 O PRO A 111 0.681 -0.771 -12.381 1.00 42.42 O ATOM 1065 CB PRO A 111 1.899 -1.810 -9.583 1.00 2.00 C ATOM 1066 CG PRO A 111 0.572 -2.509 -9.296 1.00 12.25 C ATOM 1067 CD PRO A 111 -0.410 -1.382 -9.043 1.00 54.14 C ATOM 0 HA PRO A 111 2.136 0.374 -9.818 1.00 5.31 H new ATOM 0 HB2 PRO A 111 2.501 -2.379 -10.291 1.00 2.00 H new ATOM 0 HB3 PRO A 111 2.493 -1.701 -8.676 1.00 2.00 H new ATOM 0 HG2 PRO A 111 0.259 -3.125 -10.139 1.00 12.25 H new ATOM 0 HG3 PRO A 111 0.650 -3.168 -8.431 1.00 12.25 H new ATOM 0 HD2 PRO A 111 -1.397 -1.628 -9.435 1.00 54.14 H new ATOM 0 HD3 PRO A 111 -0.528 -1.199 -7.975 1.00 54.14 H new ATOM 1075 N PRO A 112 2.889 -0.324 -12.186 1.00 2.23 N ATOM 1076 CA PRO A 112 3.144 -0.382 -13.606 1.00 23.43 C ATOM 1077 C PRO A 112 2.810 -1.792 -14.088 1.00 33.44 C ATOM 1078 O PRO A 112 2.990 -2.772 -13.360 1.00 2.23 O ATOM 1079 CB PRO A 112 4.613 0.002 -13.799 1.00 54.23 C ATOM 1080 CG PRO A 112 5.249 -0.304 -12.448 1.00 11.02 C ATOM 1081 CD PRO A 112 4.112 0.007 -11.481 1.00 44.22 C ATOM 0 HA PRO A 112 2.532 0.303 -14.193 1.00 23.43 H new ATOM 0 HB2 PRO A 112 5.076 -0.576 -14.599 1.00 54.23 H new ATOM 0 HB3 PRO A 112 4.720 1.054 -14.063 1.00 54.23 H new ATOM 0 HG2 PRO A 112 5.573 -1.342 -12.376 1.00 11.02 H new ATOM 0 HG3 PRO A 112 6.125 0.317 -12.260 1.00 11.02 H new ATOM 0 HD2 PRO A 112 4.206 -0.578 -10.566 1.00 44.22 H new ATOM 0 HD3 PRO A 112 4.123 1.057 -11.190 1.00 44.22 H new ATOM 1089 N GLY A 113 2.307 -1.903 -15.310 1.00 52.24 N ATOM 1090 CA GLY A 113 1.926 -3.172 -15.900 1.00 20.41 C ATOM 1091 C GLY A 113 0.462 -3.510 -15.612 1.00 43.43 C ATOM 1092 O GLY A 113 -0.022 -4.513 -16.137 1.00 11.13 O ATOM 0 H GLY A 113 2.152 -1.103 -15.924 1.00 52.24 H new ATOM 0 HA2 GLY A 113 2.086 -3.136 -16.978 1.00 20.41 H new ATOM 0 HA3 GLY A 113 2.566 -3.963 -15.509 1.00 20.41 H new ATOM 1096 N PHE A 114 -0.253 -2.719 -14.803 1.00 44.00 N ATOM 1097 CA PHE A 114 -1.657 -2.968 -14.494 1.00 74.15 C ATOM 1098 C PHE A 114 -2.597 -2.343 -15.548 1.00 23.52 C ATOM 1099 O PHE A 114 -3.711 -2.834 -15.746 1.00 63.42 O ATOM 1100 CB PHE A 114 -1.922 -2.444 -13.081 1.00 4.44 C ATOM 1101 CG PHE A 114 -3.282 -2.792 -12.524 1.00 42.32 C ATOM 1102 CD1 PHE A 114 -3.487 -3.983 -11.804 1.00 14.31 C ATOM 1103 CD2 PHE A 114 -4.342 -1.894 -12.715 1.00 24.31 C ATOM 1104 CE1 PHE A 114 -4.748 -4.252 -11.242 1.00 41.11 C ATOM 1105 CE2 PHE A 114 -5.609 -2.169 -12.172 1.00 53.12 C ATOM 1106 CZ PHE A 114 -5.806 -3.341 -11.419 1.00 32.50 C ATOM 0 H PHE A 114 0.129 -1.891 -14.347 1.00 44.00 H new ATOM 0 HA PHE A 114 -1.867 -4.037 -14.528 1.00 74.15 H new ATOM 0 HB2 PHE A 114 -1.158 -2.840 -12.412 1.00 4.44 H new ATOM 0 HB3 PHE A 114 -1.812 -1.360 -13.084 1.00 4.44 H new ATOM 0 HD1 PHE A 114 -2.678 -4.689 -11.683 1.00 14.31 H new ATOM 0 HD2 PHE A 114 -4.184 -0.988 -13.281 1.00 24.31 H new ATOM 0 HE1 PHE A 114 -4.904 -5.158 -10.675 1.00 41.11 H new ATOM 0 HE2 PHE A 114 -6.428 -1.483 -12.332 1.00 53.12 H new ATOM 0 HZ PHE A 114 -6.770 -3.542 -10.976 1.00 32.50 H new ATOM 1116 N GLU A 115 -2.184 -1.254 -16.207 1.00 24.31 N ATOM 1117 CA GLU A 115 -2.975 -0.577 -17.245 1.00 24.11 C ATOM 1118 C GLU A 115 -3.029 -1.401 -18.521 1.00 74.24 C ATOM 1119 O GLU A 115 -1.962 -1.726 -19.085 1.00 73.04 O ATOM 1120 CB GLU A 115 -2.527 0.879 -17.498 1.00 71.44 C ATOM 1121 CG GLU A 115 -1.071 1.050 -17.949 1.00 73.12 C ATOM 1122 CD GLU A 115 -0.651 2.525 -18.122 1.00 71.10 C ATOM 1123 OE1 GLU A 115 -1.356 3.293 -18.817 1.00 63.22 O ATOM 1124 OE2 GLU A 115 0.379 2.961 -17.542 1.00 3.51 O ATOM 0 H GLU A 115 -1.281 -0.812 -16.034 1.00 24.31 H new ATOM 0 HA GLU A 115 -3.993 -0.500 -16.863 1.00 24.11 H new ATOM 0 HB2 GLU A 115 -3.178 1.315 -18.256 1.00 71.44 H new ATOM 0 HB3 GLU A 115 -2.676 1.451 -16.582 1.00 71.44 H new ATOM 0 HG2 GLU A 115 -0.415 0.576 -17.219 1.00 73.12 H new ATOM 0 HG3 GLU A 115 -0.927 0.526 -18.894 1.00 73.12 H new