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 -75:sc= 0.325 USER MOD Set 1.2: A 98 THR OG1 : rot 86:sc= 1.03 USER MOD Single : A 63 HIS : no HD1:sc=-0.00695 X(o=-0.0069,f=0) USER MOD Single : A 66 THR OG1 : rot -170:sc=-0.00312 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0832 USER MOD Single : A 68 GLN : amide:sc= -0.0869 X(o=-0.087,f=0) USER MOD Single : A 69 MET CE :methyl 171:sc= -0.316 (180deg=-0.691) USER MOD Single : A 72 THR OG1 : rot 90:sc= 1.25 USER MOD Single : A 74 GLN : amide:sc= 0.0945 K(o=0.094,f=-1.4!) USER MOD Single : A 75 ASN : amide:sc= 0.805 K(o=0.8,f=-0.072) USER MOD Single : A 79 ASN : amide:sc= -0.478 X(o=-0.48,f=-0.16) USER MOD Single : A 81 HIS : no HD1:sc= -1.41 K(o=-1.4,f=-8.7!) USER MOD Single : A 84 GLN : amide:sc= 0.792 K(o=0.79,f=-5.2!) USER MOD Single : A 87 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 SER OG : rot -60:sc= 0.14 USER MOD Single : A 91 ASN : amide:sc= 0.76 K(o=0.76,f=0) USER MOD Single : A 94 SER OG : rot 180:sc= 0 USER MOD Single : A 102 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N HIS A 63 11.381 1.695 -3.246 1.00 32.22 N ATOM 303 CA HIS A 63 11.955 0.944 -2.147 1.00 1.42 C ATOM 304 C HIS A 63 11.608 -0.542 -2.287 1.00 25.12 C ATOM 305 O HIS A 63 10.569 -0.879 -2.858 1.00 22.34 O ATOM 306 CB HIS A 63 11.388 1.514 -0.839 1.00 10.00 C ATOM 307 CG HIS A 63 11.871 2.916 -0.570 1.00 23.32 C ATOM 308 ND1 HIS A 63 12.987 3.261 0.159 1.00 62.01 N ATOM 309 CD2 HIS A 63 11.315 4.066 -1.060 1.00 61.20 C ATOM 310 CE1 HIS A 63 13.105 4.599 0.101 1.00 71.12 C ATOM 311 NE2 HIS A 63 12.112 5.130 -0.635 1.00 22.14 N ATOM 0 HA HIS A 63 13.041 1.032 -2.150 1.00 1.42 H new ATOM 0 HB2 HIS A 63 10.299 1.510 -0.885 1.00 10.00 H new ATOM 0 HB3 HIS A 63 11.674 0.868 -0.009 1.00 10.00 H new ATOM 0 HD2 HIS A 63 10.423 4.137 -1.665 1.00 61.20 H new ATOM 0 HE1 HIS A 63 13.888 5.169 0.579 1.00 71.12 H new ATOM 0 HE2 HIS A 63 11.969 6.118 -0.842 1.00 22.14 H new ATOM 319 N PRO A 64 12.444 -1.453 -1.766 1.00 61.43 N ATOM 320 CA PRO A 64 12.212 -2.887 -1.822 1.00 15.14 C ATOM 321 C PRO A 64 11.155 -3.263 -0.788 1.00 5.24 C ATOM 322 O PRO A 64 11.311 -2.957 0.401 1.00 61.00 O ATOM 323 CB PRO A 64 13.566 -3.524 -1.512 1.00 2.12 C ATOM 324 CG PRO A 64 14.256 -2.495 -0.626 1.00 55.32 C ATOM 325 CD PRO A 64 13.695 -1.163 -1.104 1.00 3.52 C ATOM 0 HA PRO A 64 11.841 -3.227 -2.789 1.00 15.14 H new ATOM 0 HB2 PRO A 64 13.451 -4.480 -1.001 1.00 2.12 H new ATOM 0 HB3 PRO A 64 14.136 -3.716 -2.421 1.00 2.12 H new ATOM 0 HG2 PRO A 64 14.037 -2.665 0.428 1.00 55.32 H new ATOM 0 HG3 PRO A 64 15.340 -2.535 -0.737 1.00 55.32 H new ATOM 0 HD2 PRO A 64 13.541 -0.485 -0.265 1.00 3.52 H new ATOM 0 HD3 PRO A 64 14.390 -0.673 -1.786 1.00 3.52 H new ATOM 333 N VAL A 65 10.108 -3.957 -1.228 1.00 55.44 N ATOM 334 CA VAL A 65 9.015 -4.379 -0.367 1.00 62.12 C ATOM 335 C VAL A 65 8.864 -5.891 -0.436 1.00 73.40 C ATOM 336 O VAL A 65 9.316 -6.535 -1.383 1.00 64.34 O ATOM 337 CB VAL A 65 7.738 -3.598 -0.723 1.00 32.44 C ATOM 338 CG1 VAL A 65 7.969 -2.089 -0.636 1.00 3.42 C ATOM 339 CG2 VAL A 65 7.174 -3.919 -2.117 1.00 23.40 C ATOM 0 H VAL A 65 9.997 -4.243 -2.201 1.00 55.44 H new ATOM 0 HA VAL A 65 9.228 -4.144 0.676 1.00 62.12 H new ATOM 0 HB VAL A 65 7.004 -3.921 0.016 1.00 32.44 H new ATOM 0 HG11 VAL A 65 7.049 -1.565 -0.893 1.00 3.42 H new ATOM 0 HG12 VAL A 65 8.266 -1.824 0.379 1.00 3.42 H new ATOM 0 HG13 VAL A 65 8.757 -1.801 -1.332 1.00 3.42 H new ATOM 0 HG21 VAL A 65 6.275 -3.328 -2.291 1.00 23.40 H new ATOM 0 HG22 VAL A 65 7.919 -3.678 -2.875 1.00 23.40 H new ATOM 0 HG23 VAL A 65 6.928 -4.979 -2.175 1.00 23.40 H new ATOM 349 N THR A 66 8.174 -6.453 0.548 1.00 24.13 N ATOM 350 CA THR A 66 7.937 -7.878 0.674 1.00 62.52 C ATOM 351 C THR A 66 6.444 -8.156 0.760 1.00 30.40 C ATOM 352 O THR A 66 5.643 -7.241 0.977 1.00 34.52 O ATOM 353 CB THR A 66 8.712 -8.373 1.905 1.00 23.41 C ATOM 354 OG1 THR A 66 8.638 -7.443 2.972 1.00 53.11 O ATOM 355 CG2 THR A 66 10.181 -8.562 1.539 1.00 31.42 C ATOM 0 H THR A 66 7.753 -5.910 1.301 1.00 24.13 H new ATOM 0 HA THR A 66 8.293 -8.421 -0.202 1.00 62.52 H new ATOM 0 HB THR A 66 8.264 -9.315 2.223 1.00 23.41 H new ATOM 0 HG1 THR A 66 9.264 -7.706 3.679 1.00 53.11 H new ATOM 0 HG21 THR A 66 10.731 -8.913 2.412 1.00 31.42 H new ATOM 0 HG22 THR A 66 10.265 -9.296 0.738 1.00 31.42 H new ATOM 0 HG23 THR A 66 10.598 -7.612 1.205 1.00 31.42 H new ATOM 363 N THR A 67 6.065 -9.423 0.624 1.00 44.51 N ATOM 364 CA THR A 67 4.687 -9.881 0.667 1.00 12.02 C ATOM 365 C THR A 67 3.988 -9.427 1.958 1.00 64.25 C ATOM 366 O THR A 67 2.875 -8.895 1.918 1.00 35.44 O ATOM 367 CB THR A 67 4.694 -11.415 0.526 1.00 52.25 C ATOM 368 OG1 THR A 67 5.799 -11.903 -0.224 1.00 51.25 O ATOM 369 CG2 THR A 67 3.414 -11.873 -0.174 1.00 11.34 C ATOM 0 H THR A 67 6.732 -10.180 0.476 1.00 44.51 H new ATOM 0 HA THR A 67 4.119 -9.442 -0.153 1.00 12.02 H new ATOM 0 HB THR A 67 4.767 -11.815 1.537 1.00 52.25 H new ATOM 0 HG1 THR A 67 5.751 -12.880 -0.278 1.00 51.25 H new ATOM 0 HG21 THR A 67 3.422 -12.959 -0.272 1.00 11.34 H new ATOM 0 HG22 THR A 67 2.549 -11.568 0.414 1.00 11.34 H new ATOM 0 HG23 THR A 67 3.358 -11.419 -1.164 1.00 11.34 H new ATOM 377 N GLN A 68 4.699 -9.554 3.084 1.00 64.52 N ATOM 378 CA GLN A 68 4.240 -9.197 4.420 1.00 53.24 C ATOM 379 C GLN A 68 3.822 -7.731 4.499 1.00 21.14 C ATOM 380 O GLN A 68 2.916 -7.387 5.257 1.00 43.13 O ATOM 381 CB GLN A 68 5.342 -9.523 5.440 1.00 71.22 C ATOM 382 CG GLN A 68 6.592 -8.636 5.277 1.00 52.44 C ATOM 383 CD GLN A 68 7.931 -9.333 5.489 1.00 71.10 C ATOM 384 OE1 GLN A 68 8.799 -8.805 6.176 1.00 20.20 O ATOM 385 NE2 GLN A 68 8.166 -10.466 4.846 1.00 4.23 N ATOM 0 H GLN A 68 5.649 -9.925 3.083 1.00 64.52 H new ATOM 0 HA GLN A 68 3.353 -9.785 4.655 1.00 53.24 H new ATOM 0 HB2 GLN A 68 4.945 -9.401 6.448 1.00 71.22 H new ATOM 0 HB3 GLN A 68 5.629 -10.569 5.335 1.00 71.22 H new ATOM 0 HG2 GLN A 68 6.582 -8.207 4.275 1.00 52.44 H new ATOM 0 HG3 GLN A 68 6.520 -7.806 5.980 1.00 52.44 H new ATOM 0 HE21 GLN A 68 7.433 -10.892 4.279 1.00 4.23 H new ATOM 0 HE22 GLN A 68 9.080 -10.913 4.918 1.00 4.23 H new ATOM 394 N MET A 69 4.470 -6.844 3.739 1.00 5.52 N ATOM 395 CA MET A 69 4.101 -5.444 3.774 1.00 3.23 C ATOM 396 C MET A 69 2.696 -5.297 3.177 1.00 43.24 C ATOM 397 O MET A 69 1.847 -4.638 3.789 1.00 63.20 O ATOM 398 CB MET A 69 5.178 -4.613 3.077 1.00 50.21 C ATOM 399 CG MET A 69 6.522 -4.676 3.811 1.00 0.10 C ATOM 400 SD MET A 69 7.867 -3.805 2.974 1.00 42.25 S ATOM 401 CE MET A 69 7.283 -2.090 3.065 1.00 60.34 C ATOM 0 H MET A 69 5.237 -7.073 3.107 1.00 5.52 H new ATOM 0 HA MET A 69 4.050 -5.061 4.793 1.00 3.23 H new ATOM 0 HB2 MET A 69 5.307 -4.971 2.055 1.00 50.21 H new ATOM 0 HB3 MET A 69 4.849 -3.576 3.012 1.00 50.21 H new ATOM 0 HG2 MET A 69 6.398 -4.256 4.809 1.00 0.10 H new ATOM 0 HG3 MET A 69 6.805 -5.721 3.938 1.00 0.10 H new ATOM 0 HE1 MET A 69 8.075 -1.418 2.735 1.00 60.34 H new ATOM 0 HE2 MET A 69 6.412 -1.968 2.421 1.00 60.34 H new ATOM 0 HE3 MET A 69 7.011 -1.852 4.093 1.00 60.34 H new ATOM 411 N VAL A 70 2.431 -5.955 2.036 1.00 24.42 N ATOM 412 CA VAL A 70 1.130 -5.908 1.377 1.00 12.02 C ATOM 413 C VAL A 70 0.039 -6.386 2.320 1.00 73.00 C ATOM 414 O VAL A 70 -0.923 -5.658 2.535 1.00 4.53 O ATOM 415 CB VAL A 70 1.053 -6.726 0.068 1.00 33.12 C ATOM 416 CG1 VAL A 70 -0.238 -6.395 -0.683 1.00 72.13 C ATOM 417 CG2 VAL A 70 2.239 -6.501 -0.852 1.00 1.51 C ATOM 0 H VAL A 70 3.118 -6.532 1.550 1.00 24.42 H new ATOM 0 HA VAL A 70 0.982 -4.862 1.108 1.00 12.02 H new ATOM 0 HB VAL A 70 1.068 -7.776 0.362 1.00 33.12 H new ATOM 0 HG11 VAL A 70 -0.283 -6.977 -1.604 1.00 72.13 H new ATOM 0 HG12 VAL A 70 -1.096 -6.640 -0.057 1.00 72.13 H new ATOM 0 HG13 VAL A 70 -0.256 -5.332 -0.924 1.00 72.13 H new ATOM 0 HG21 VAL A 70 2.121 -7.105 -1.752 1.00 1.51 H new ATOM 0 HG22 VAL A 70 2.292 -5.447 -1.127 1.00 1.51 H new ATOM 0 HG23 VAL A 70 3.157 -6.789 -0.339 1.00 1.51 H new ATOM 427 N GLU A 71 0.156 -7.609 2.842 1.00 25.02 N ATOM 428 CA GLU A 71 -0.855 -8.153 3.746 1.00 23.02 C ATOM 429 C GLU A 71 -1.042 -7.260 4.959 1.00 42.24 C ATOM 430 O GLU A 71 -2.185 -7.067 5.351 1.00 71.43 O ATOM 431 CB GLU A 71 -0.633 -9.613 4.153 1.00 61.31 C ATOM 432 CG GLU A 71 0.810 -9.965 4.433 1.00 65.21 C ATOM 433 CD GLU A 71 0.958 -11.315 5.127 1.00 71.05 C ATOM 434 OE1 GLU A 71 0.646 -12.356 4.499 1.00 22.00 O ATOM 435 OE2 GLU A 71 1.455 -11.367 6.269 1.00 12.01 O ATOM 0 H GLU A 71 0.937 -8.237 2.654 1.00 25.02 H new ATOM 0 HA GLU A 71 -1.779 -8.163 3.168 1.00 23.02 H new ATOM 0 HB2 GLU A 71 -1.226 -9.825 5.043 1.00 61.31 H new ATOM 0 HB3 GLU A 71 -1.006 -10.261 3.359 1.00 61.31 H new ATOM 0 HG2 GLU A 71 1.366 -9.979 3.495 1.00 65.21 H new ATOM 0 HG3 GLU A 71 1.256 -9.189 5.056 1.00 65.21 H new ATOM 442 N THR A 72 0.014 -6.689 5.542 1.00 45.40 N ATOM 443 CA THR A 72 -0.159 -5.815 6.700 1.00 71.53 C ATOM 444 C THR A 72 -1.124 -4.687 6.312 1.00 40.13 C ATOM 445 O THR A 72 -2.219 -4.629 6.874 1.00 65.14 O ATOM 446 CB THR A 72 1.183 -5.322 7.255 1.00 51.54 C ATOM 447 OG1 THR A 72 2.033 -6.417 7.539 1.00 24.24 O ATOM 448 CG2 THR A 72 0.990 -4.574 8.579 1.00 74.42 C ATOM 0 H THR A 72 0.980 -6.813 5.238 1.00 45.40 H new ATOM 0 HA THR A 72 -0.600 -6.370 7.528 1.00 71.53 H new ATOM 0 HB THR A 72 1.614 -4.667 6.498 1.00 51.54 H new ATOM 0 HG1 THR A 72 2.566 -6.632 6.745 1.00 24.24 H new ATOM 0 HG21 THR A 72 1.957 -4.236 8.950 1.00 74.42 H new ATOM 0 HG22 THR A 72 0.341 -3.713 8.419 1.00 74.42 H new ATOM 0 HG23 THR A 72 0.534 -5.241 9.311 1.00 74.42 H new ATOM 456 N VAL A 73 -0.783 -3.846 5.324 1.00 65.31 N ATOM 457 CA VAL A 73 -1.703 -2.774 4.938 1.00 10.12 C ATOM 458 C VAL A 73 -3.055 -3.363 4.536 1.00 33.40 C ATOM 459 O VAL A 73 -4.062 -2.862 4.990 1.00 44.13 O ATOM 460 CB VAL A 73 -1.167 -1.913 3.789 1.00 3.40 C ATOM 461 CG1 VAL A 73 -2.090 -0.727 3.467 1.00 3.11 C ATOM 462 CG2 VAL A 73 0.230 -1.363 4.062 1.00 74.23 C ATOM 0 H VAL A 73 0.089 -3.885 4.797 1.00 65.31 H new ATOM 0 HA VAL A 73 -1.812 -2.128 5.809 1.00 10.12 H new ATOM 0 HB VAL A 73 -1.126 -2.590 2.936 1.00 3.40 H new ATOM 0 HG11 VAL A 73 -1.666 -0.148 2.646 1.00 3.11 H new ATOM 0 HG12 VAL A 73 -3.073 -1.099 3.179 1.00 3.11 H new ATOM 0 HG13 VAL A 73 -2.186 -0.091 4.347 1.00 3.11 H new ATOM 0 HG21 VAL A 73 0.556 -0.762 3.214 1.00 74.23 H new ATOM 0 HG22 VAL A 73 0.208 -0.744 4.959 1.00 74.23 H new ATOM 0 HG23 VAL A 73 0.924 -2.190 4.209 1.00 74.23 H new ATOM 472 N GLN A 74 -3.117 -4.426 3.739 1.00 31.43 N ATOM 473 CA GLN A 74 -4.369 -5.049 3.292 1.00 34.14 C ATOM 474 C GLN A 74 -5.304 -5.448 4.439 1.00 15.44 C ATOM 475 O GLN A 74 -6.522 -5.321 4.284 1.00 2.32 O ATOM 476 CB GLN A 74 -4.047 -6.260 2.410 1.00 0.15 C ATOM 477 CG GLN A 74 -5.237 -7.029 1.819 1.00 14.24 C ATOM 478 CD GLN A 74 -5.946 -6.338 0.657 1.00 30.33 C ATOM 479 OE1 GLN A 74 -6.050 -6.923 -0.420 1.00 51.11 O ATOM 480 NE2 GLN A 74 -6.492 -5.142 0.826 1.00 21.35 N ATOM 0 H GLN A 74 -2.285 -4.891 3.376 1.00 31.43 H new ATOM 0 HA GLN A 74 -4.912 -4.297 2.719 1.00 34.14 H new ATOM 0 HB2 GLN A 74 -3.420 -5.921 1.585 1.00 0.15 H new ATOM 0 HB3 GLN A 74 -3.451 -6.958 2.998 1.00 0.15 H new ATOM 0 HG2 GLN A 74 -4.887 -8.004 1.481 1.00 14.24 H new ATOM 0 HG3 GLN A 74 -5.963 -7.208 2.612 1.00 14.24 H new ATOM 0 HE21 GLN A 74 -6.402 -4.662 1.722 1.00 21.35 H new ATOM 0 HE22 GLN A 74 -7.002 -4.701 0.060 1.00 21.35 H new ATOM 489 N ASN A 75 -4.772 -5.961 5.550 1.00 13.32 N ATOM 490 CA ASN A 75 -5.584 -6.348 6.703 1.00 41.11 C ATOM 491 C ASN A 75 -6.129 -5.082 7.343 1.00 12.44 C ATOM 492 O ASN A 75 -7.293 -5.009 7.732 1.00 53.32 O ATOM 493 CB ASN A 75 -4.756 -7.033 7.801 1.00 2.14 C ATOM 494 CG ASN A 75 -4.459 -8.503 7.586 1.00 13.21 C ATOM 495 OD1 ASN A 75 -5.270 -9.372 7.903 1.00 20.44 O ATOM 496 ND2 ASN A 75 -3.256 -8.803 7.144 1.00 3.41 N ATOM 0 H ASN A 75 -3.772 -6.119 5.675 1.00 13.32 H new ATOM 0 HA ASN A 75 -6.353 -7.030 6.340 1.00 41.11 H new ATOM 0 HB2 ASN A 75 -3.809 -6.502 7.900 1.00 2.14 H new ATOM 0 HB3 ASN A 75 -5.284 -6.924 8.749 1.00 2.14 H new ATOM 0 HD21 ASN A 75 -2.974 -9.779 7.056 1.00 3.41 H new ATOM 0 HD22 ASN A 75 -2.606 -8.059 6.889 1.00 3.41 H new ATOM 503 N LEU A 76 -5.260 -4.080 7.493 1.00 31.13 N ATOM 504 CA LEU A 76 -5.624 -2.817 8.110 1.00 22.12 C ATOM 505 C LEU A 76 -6.546 -1.994 7.192 1.00 44.23 C ATOM 506 O LEU A 76 -7.441 -1.307 7.692 1.00 22.12 O ATOM 507 CB LEU A 76 -4.345 -2.091 8.573 1.00 41.13 C ATOM 508 CG LEU A 76 -3.410 -2.943 9.472 1.00 64.50 C ATOM 509 CD1 LEU A 76 -2.247 -2.106 10.002 1.00 50.32 C ATOM 510 CD2 LEU A 76 -4.111 -3.667 10.624 1.00 63.31 C ATOM 0 H LEU A 76 -4.288 -4.128 7.189 1.00 31.13 H new ATOM 0 HA LEU A 76 -6.222 -2.985 9.006 1.00 22.12 H new ATOM 0 HB2 LEU A 76 -3.787 -1.768 7.694 1.00 41.13 H new ATOM 0 HB3 LEU A 76 -4.630 -1.191 9.118 1.00 41.13 H new ATOM 0 HG LEU A 76 -3.033 -3.728 8.817 1.00 64.50 H new ATOM 0 HD11 LEU A 76 -1.608 -2.727 10.629 1.00 50.32 H new ATOM 0 HD12 LEU A 76 -1.667 -1.717 9.165 1.00 50.32 H new ATOM 0 HD13 LEU A 76 -2.635 -1.275 10.591 1.00 50.32 H new ATOM 0 HD21 LEU A 76 -3.378 -4.236 11.196 1.00 63.31 H new ATOM 0 HD22 LEU A 76 -4.591 -2.936 11.275 1.00 63.31 H new ATOM 0 HD23 LEU A 76 -4.864 -4.345 10.223 1.00 63.31 H new ATOM 522 N ALA A 77 -6.445 -2.159 5.870 1.00 31.24 N ATOM 523 CA ALA A 77 -7.186 -1.501 4.807 1.00 54.21 C ATOM 524 C ALA A 77 -7.858 -2.530 3.886 1.00 12.41 C ATOM 525 O ALA A 77 -7.419 -2.742 2.748 1.00 71.14 O ATOM 526 CB ALA A 77 -6.258 -0.591 3.991 1.00 74.24 C ATOM 0 H ALA A 77 -5.773 -2.824 5.487 1.00 31.24 H new ATOM 0 HA ALA A 77 -7.964 -0.892 5.267 1.00 54.21 H new ATOM 0 HB1 ALA A 77 -6.828 -0.106 3.199 1.00 74.24 H new ATOM 0 HB2 ALA A 77 -5.826 0.167 4.644 1.00 74.24 H new ATOM 0 HB3 ALA A 77 -5.459 -1.187 3.550 1.00 74.24 H new ATOM 532 N PRO A 78 -8.960 -3.154 4.327 1.00 4.13 N ATOM 533 CA PRO A 78 -9.685 -4.129 3.517 1.00 2.34 C ATOM 534 C PRO A 78 -10.453 -3.441 2.376 1.00 42.13 C ATOM 535 O PRO A 78 -11.066 -4.114 1.551 1.00 33.13 O ATOM 536 CB PRO A 78 -10.619 -4.838 4.502 1.00 53.21 C ATOM 537 CG PRO A 78 -10.899 -3.764 5.552 1.00 63.22 C ATOM 538 CD PRO A 78 -9.579 -2.996 5.632 1.00 45.13 C ATOM 0 HA PRO A 78 -9.020 -4.837 3.022 1.00 2.34 H new ATOM 0 HB2 PRO A 78 -11.535 -5.175 4.017 1.00 53.21 H new ATOM 0 HB3 PRO A 78 -10.148 -5.718 4.941 1.00 53.21 H new ATOM 0 HG2 PRO A 78 -11.724 -3.116 5.255 1.00 63.22 H new ATOM 0 HG3 PRO A 78 -11.168 -4.202 6.513 1.00 63.22 H new ATOM 0 HD2 PRO A 78 -9.750 -1.944 5.861 1.00 45.13 H new ATOM 0 HD3 PRO A 78 -8.940 -3.394 6.420 1.00 45.13 H new ATOM 546 N ASN A 79 -10.450 -2.102 2.330 1.00 65.15 N ATOM 547 CA ASN A 79 -11.115 -1.277 1.324 1.00 3.31 C ATOM 548 C ASN A 79 -10.199 -0.952 0.134 1.00 23.52 C ATOM 549 O ASN A 79 -10.572 -0.152 -0.725 1.00 54.02 O ATOM 550 CB ASN A 79 -11.634 0.004 2.008 1.00 50.31 C ATOM 551 CG ASN A 79 -12.607 0.826 1.163 1.00 64.41 C ATOM 552 OD1 ASN A 79 -12.587 2.050 1.184 1.00 70.14 O ATOM 553 ND2 ASN A 79 -13.565 0.195 0.501 1.00 1.14 N ATOM 0 H ASN A 79 -9.960 -1.543 3.028 1.00 65.15 H new ATOM 0 HA ASN A 79 -11.952 -1.836 0.905 1.00 3.31 H new ATOM 0 HB2 ASN A 79 -12.126 -0.272 2.941 1.00 50.31 H new ATOM 0 HB3 ASN A 79 -10.782 0.631 2.271 1.00 50.31 H new ATOM 0 HD21 ASN A 79 -14.283 0.729 0.011 1.00 1.14 H new ATOM 0 HD22 ASN A 79 -13.585 -0.825 0.481 1.00 1.14 H new ATOM 560 N LEU A 80 -8.992 -1.529 0.093 1.00 44.34 N ATOM 561 CA LEU A 80 -8.004 -1.321 -0.962 1.00 44.41 C ATOM 562 C LEU A 80 -7.694 -2.629 -1.679 1.00 70.32 C ATOM 563 O LEU A 80 -7.974 -3.720 -1.172 1.00 4.00 O ATOM 564 CB LEU A 80 -6.689 -0.795 -0.356 1.00 14.01 C ATOM 565 CG LEU A 80 -6.732 0.620 0.243 1.00 35.11 C ATOM 566 CD1 LEU A 80 -5.314 0.959 0.721 1.00 11.22 C ATOM 567 CD2 LEU A 80 -7.246 1.668 -0.756 1.00 42.31 C ATOM 0 H LEU A 80 -8.670 -2.172 0.817 1.00 44.34 H new ATOM 0 HA LEU A 80 -8.420 -0.601 -1.667 1.00 44.41 H new ATOM 0 HB2 LEU A 80 -6.371 -1.487 0.424 1.00 14.01 H new ATOM 0 HB3 LEU A 80 -5.923 -0.815 -1.131 1.00 14.01 H new ATOM 0 HG LEU A 80 -7.437 0.640 1.074 1.00 35.11 H new ATOM 0 HD11 LEU A 80 -5.305 1.959 1.154 1.00 11.22 H new ATOM 0 HD12 LEU A 80 -5.001 0.235 1.474 1.00 11.22 H new ATOM 0 HD13 LEU A 80 -4.627 0.923 -0.124 1.00 11.22 H new ATOM 0 HD21 LEU A 80 -7.256 2.649 -0.281 1.00 42.31 H new ATOM 0 HD22 LEU A 80 -6.591 1.693 -1.627 1.00 42.31 H new ATOM 0 HD23 LEU A 80 -8.257 1.407 -1.070 1.00 42.31 H new ATOM 579 N HIS A 81 -7.096 -2.517 -2.865 1.00 13.42 N ATOM 580 CA HIS A 81 -6.692 -3.647 -3.681 1.00 40.24 C ATOM 581 C HIS A 81 -5.275 -4.047 -3.242 1.00 21.41 C ATOM 582 O HIS A 81 -4.481 -3.162 -2.896 1.00 63.01 O ATOM 583 CB HIS A 81 -6.689 -3.193 -5.141 1.00 2.20 C ATOM 584 CG HIS A 81 -6.594 -4.304 -6.137 1.00 43.53 C ATOM 585 ND1 HIS A 81 -5.400 -4.805 -6.633 1.00 1.13 N ATOM 586 CD2 HIS A 81 -7.635 -4.975 -6.703 1.00 33.32 C ATOM 587 CE1 HIS A 81 -5.739 -5.745 -7.530 1.00 71.43 C ATOM 588 NE2 HIS A 81 -7.075 -5.877 -7.581 1.00 43.21 N ATOM 0 H HIS A 81 -6.877 -1.615 -3.289 1.00 13.42 H new ATOM 0 HA HIS A 81 -7.365 -4.497 -3.570 1.00 40.24 H new ATOM 0 HB2 HIS A 81 -7.600 -2.627 -5.334 1.00 2.20 H new ATOM 0 HB3 HIS A 81 -5.852 -2.512 -5.295 1.00 2.20 H new ATOM 0 HD2 HIS A 81 -8.686 -4.830 -6.504 1.00 33.32 H new ATOM 0 HE1 HIS A 81 -5.039 -6.313 -8.125 1.00 71.43 H new ATOM 0 HE2 HIS A 81 -7.588 -6.533 -8.170 1.00 43.21 H new ATOM 596 N PRO A 82 -4.906 -5.339 -3.270 1.00 44.11 N ATOM 597 CA PRO A 82 -3.577 -5.788 -2.865 1.00 22.32 C ATOM 598 C PRO A 82 -2.480 -5.240 -3.780 1.00 34.21 C ATOM 599 O PRO A 82 -1.323 -5.117 -3.377 1.00 5.50 O ATOM 600 CB PRO A 82 -3.627 -7.319 -2.896 1.00 41.45 C ATOM 601 CG PRO A 82 -4.784 -7.644 -3.836 1.00 71.11 C ATOM 602 CD PRO A 82 -5.733 -6.461 -3.672 1.00 74.45 C ATOM 0 HA PRO A 82 -3.326 -5.418 -1.871 1.00 22.32 H new ATOM 0 HB2 PRO A 82 -2.690 -7.740 -3.260 1.00 41.45 H new ATOM 0 HB3 PRO A 82 -3.796 -7.731 -1.901 1.00 41.45 H new ATOM 0 HG2 PRO A 82 -4.445 -7.744 -4.867 1.00 71.11 H new ATOM 0 HG3 PRO A 82 -5.266 -8.584 -3.566 1.00 71.11 H new ATOM 0 HD2 PRO A 82 -6.255 -6.247 -4.605 1.00 74.45 H new ATOM 0 HD3 PRO A 82 -6.495 -6.673 -2.922 1.00 74.45 H new ATOM 610 N GLU A 83 -2.823 -4.885 -5.012 1.00 54.23 N ATOM 611 CA GLU A 83 -1.869 -4.377 -5.970 1.00 64.45 C ATOM 612 C GLU A 83 -1.519 -2.918 -5.721 1.00 3.41 C ATOM 613 O GLU A 83 -0.338 -2.559 -5.754 1.00 22.13 O ATOM 614 CB GLU A 83 -2.449 -4.629 -7.361 1.00 32.31 C ATOM 615 CG GLU A 83 -1.395 -4.691 -8.453 1.00 32.51 C ATOM 616 CD GLU A 83 -0.461 -5.899 -8.380 1.00 21.54 C ATOM 617 OE1 GLU A 83 -0.513 -6.702 -7.418 1.00 54.33 O ATOM 618 OE2 GLU A 83 0.305 -6.086 -9.353 1.00 31.51 O ATOM 0 H GLU A 83 -3.777 -4.944 -5.369 1.00 54.23 H new ATOM 0 HA GLU A 83 -0.916 -4.898 -5.872 1.00 64.45 H new ATOM 0 HB2 GLU A 83 -3.005 -5.566 -7.350 1.00 32.31 H new ATOM 0 HB3 GLU A 83 -3.161 -3.838 -7.598 1.00 32.31 H new ATOM 0 HG2 GLU A 83 -1.896 -4.696 -9.421 1.00 32.51 H new ATOM 0 HG3 GLU A 83 -0.794 -3.783 -8.409 1.00 32.51 H new ATOM 625 N GLN A 84 -2.526 -2.083 -5.434 1.00 13.43 N ATOM 626 CA GLN A 84 -2.280 -0.666 -5.157 1.00 40.40 C ATOM 627 C GLN A 84 -1.328 -0.556 -3.974 1.00 12.25 C ATOM 628 O GLN A 84 -0.362 0.200 -4.010 1.00 20.51 O ATOM 629 CB GLN A 84 -3.565 0.061 -4.769 1.00 10.30 C ATOM 630 CG GLN A 84 -4.611 0.093 -5.876 1.00 24.31 C ATOM 631 CD GLN A 84 -5.910 0.657 -5.324 1.00 31.11 C ATOM 632 OE1 GLN A 84 -6.767 -0.075 -4.827 1.00 51.44 O ATOM 633 NE2 GLN A 84 -6.043 1.969 -5.355 1.00 42.33 N ATOM 0 H GLN A 84 -3.506 -2.361 -5.388 1.00 13.43 H new ATOM 0 HA GLN A 84 -1.868 -0.217 -6.060 1.00 40.40 H new ATOM 0 HB2 GLN A 84 -3.994 -0.422 -3.891 1.00 10.30 H new ATOM 0 HB3 GLN A 84 -3.321 1.084 -4.483 1.00 10.30 H new ATOM 0 HG2 GLN A 84 -4.259 0.705 -6.707 1.00 24.31 H new ATOM 0 HG3 GLN A 84 -4.774 -0.911 -6.267 1.00 24.31 H new ATOM 0 HE21 GLN A 84 -5.314 2.546 -5.774 1.00 42.33 H new ATOM 0 HE22 GLN A 84 -6.875 2.407 -4.960 1.00 42.33 H new ATOM 642 N ILE A 85 -1.603 -1.344 -2.929 1.00 54.32 N ATOM 643 CA ILE A 85 -0.820 -1.390 -1.711 1.00 21.22 C ATOM 644 C ILE A 85 0.642 -1.608 -2.084 1.00 32.12 C ATOM 645 O ILE A 85 1.455 -0.759 -1.754 1.00 4.13 O ATOM 646 CB ILE A 85 -1.378 -2.478 -0.782 1.00 44.21 C ATOM 647 CG1 ILE A 85 -2.755 -2.085 -0.213 1.00 5.22 C ATOM 648 CG2 ILE A 85 -0.395 -2.740 0.361 1.00 50.42 C ATOM 649 CD1 ILE A 85 -3.479 -3.322 0.313 1.00 73.51 C ATOM 0 H ILE A 85 -2.400 -1.981 -2.917 1.00 54.32 H new ATOM 0 HA ILE A 85 -0.883 -0.451 -1.161 1.00 21.22 H new ATOM 0 HB ILE A 85 -1.507 -3.387 -1.369 1.00 44.21 H new ATOM 0 HG12 ILE A 85 -2.631 -1.358 0.590 1.00 5.22 H new ATOM 0 HG13 ILE A 85 -3.354 -1.606 -0.988 1.00 5.22 H new ATOM 0 HG21 ILE A 85 -0.797 -3.513 1.016 1.00 50.42 H new ATOM 0 HG22 ILE A 85 0.559 -3.072 -0.049 1.00 50.42 H new ATOM 0 HG23 ILE A 85 -0.246 -1.823 0.930 1.00 50.42 H new ATOM 0 HD11 ILE A 85 -4.451 -3.032 0.713 1.00 73.51 H new ATOM 0 HD12 ILE A 85 -3.619 -4.035 -0.500 1.00 73.51 H new ATOM 0 HD13 ILE A 85 -2.885 -3.783 1.102 1.00 73.51 H new ATOM 661 N ARG A 86 0.988 -2.701 -2.776 1.00 52.42 N ATOM 662 CA ARG A 86 2.369 -2.973 -3.179 1.00 12.11 C ATOM 663 C ARG A 86 3.042 -1.742 -3.814 1.00 0.01 C ATOM 664 O ARG A 86 4.157 -1.400 -3.431 1.00 25.00 O ATOM 665 CB ARG A 86 2.396 -4.256 -4.034 1.00 53.44 C ATOM 666 CG ARG A 86 3.671 -4.429 -4.873 1.00 75.42 C ATOM 667 CD ARG A 86 3.429 -3.843 -6.273 1.00 12.31 C ATOM 668 NE ARG A 86 4.677 -3.378 -6.872 1.00 4.43 N ATOM 669 CZ ARG A 86 5.506 -4.150 -7.597 1.00 5.23 C ATOM 670 NH1 ARG A 86 5.218 -5.424 -7.844 1.00 13.12 N ATOM 671 NH2 ARG A 86 6.635 -3.659 -8.072 1.00 45.45 N ATOM 0 H ARG A 86 0.322 -3.416 -3.069 1.00 52.42 H new ATOM 0 HA ARG A 86 2.988 -3.167 -2.303 1.00 12.11 H new ATOM 0 HB2 ARG A 86 2.287 -5.119 -3.377 1.00 53.44 H new ATOM 0 HB3 ARG A 86 1.534 -4.253 -4.701 1.00 53.44 H new ATOM 0 HG2 ARG A 86 4.509 -3.924 -4.393 1.00 75.42 H new ATOM 0 HG3 ARG A 86 3.934 -5.484 -4.946 1.00 75.42 H new ATOM 0 HD2 ARG A 86 2.974 -4.599 -6.913 1.00 12.31 H new ATOM 0 HD3 ARG A 86 2.723 -3.015 -6.207 1.00 12.31 H new ATOM 0 HE ARG A 86 4.938 -2.402 -6.731 1.00 4.43 H new ATOM 0 HH11 ARG A 86 4.356 -5.832 -7.482 1.00 13.12 H new ATOM 0 HH12 ARG A 86 5.859 -5.994 -8.396 1.00 13.12 H new ATOM 0 HH21 ARG A 86 6.885 -2.687 -7.890 1.00 45.45 H new ATOM 0 HH22 ARG A 86 7.258 -4.252 -8.621 1.00 45.45 H new ATOM 685 N TYR A 87 2.391 -1.054 -4.753 1.00 5.12 N ATOM 686 CA TYR A 87 2.983 0.122 -5.396 1.00 64.21 C ATOM 687 C TYR A 87 3.174 1.273 -4.404 1.00 44.35 C ATOM 688 O TYR A 87 4.156 2.030 -4.435 1.00 21.00 O ATOM 689 CB TYR A 87 2.057 0.573 -6.531 1.00 62.42 C ATOM 690 CG TYR A 87 2.620 1.674 -7.406 1.00 55.13 C ATOM 691 CD1 TYR A 87 3.942 1.598 -7.888 1.00 70.14 C ATOM 692 CD2 TYR A 87 1.806 2.768 -7.759 1.00 64.20 C ATOM 693 CE1 TYR A 87 4.450 2.620 -8.704 1.00 10.03 C ATOM 694 CE2 TYR A 87 2.307 3.785 -8.591 1.00 24.33 C ATOM 695 CZ TYR A 87 3.637 3.718 -9.057 1.00 33.21 C ATOM 696 OH TYR A 87 4.151 4.723 -9.810 1.00 11.32 O ATOM 0 H TYR A 87 1.456 -1.289 -5.085 1.00 5.12 H new ATOM 0 HA TYR A 87 3.966 -0.149 -5.781 1.00 64.21 H new ATOM 0 HB2 TYR A 87 1.826 -0.288 -7.158 1.00 62.42 H new ATOM 0 HB3 TYR A 87 1.116 0.915 -6.100 1.00 62.42 H new ATOM 0 HD1 TYR A 87 4.564 0.754 -7.629 1.00 70.14 H new ATOM 0 HD2 TYR A 87 0.793 2.826 -7.389 1.00 64.20 H new ATOM 0 HE1 TYR A 87 5.467 2.566 -9.063 1.00 10.03 H new ATOM 0 HE2 TYR A 87 1.676 4.615 -8.872 1.00 24.33 H new ATOM 0 HH TYR A 87 3.461 5.401 -9.965 1.00 11.32 H new ATOM 706 N SER A 88 2.197 1.402 -3.517 1.00 54.51 N ATOM 707 CA SER A 88 2.190 2.435 -2.501 1.00 11.10 C ATOM 708 C SER A 88 3.398 2.207 -1.607 1.00 33.23 C ATOM 709 O SER A 88 4.189 3.126 -1.428 1.00 41.41 O ATOM 710 CB SER A 88 0.858 2.468 -1.742 1.00 12.23 C ATOM 711 OG SER A 88 0.719 3.684 -1.031 1.00 11.15 O ATOM 0 H SER A 88 1.384 0.787 -3.485 1.00 54.51 H new ATOM 0 HA SER A 88 2.271 3.425 -2.950 1.00 11.10 H new ATOM 0 HB2 SER A 88 0.031 2.354 -2.443 1.00 12.23 H new ATOM 0 HB3 SER A 88 0.807 1.628 -1.049 1.00 12.23 H new ATOM 0 HG SER A 88 1.452 3.772 -0.386 1.00 11.15 H new ATOM 717 N LEU A 89 3.572 0.975 -1.124 1.00 54.31 N ATOM 718 CA LEU A 89 4.667 0.534 -0.274 1.00 53.22 C ATOM 719 C LEU A 89 5.991 0.789 -0.984 1.00 11.14 C ATOM 720 O LEU A 89 6.966 1.099 -0.312 1.00 14.12 O ATOM 721 CB LEU A 89 4.535 -0.967 0.021 1.00 42.02 C ATOM 722 CG LEU A 89 3.303 -1.348 0.844 1.00 54.11 C ATOM 723 CD1 LEU A 89 3.093 -2.854 0.796 1.00 71.43 C ATOM 724 CD2 LEU A 89 3.445 -0.929 2.296 1.00 53.25 C ATOM 0 H LEU A 89 2.915 0.222 -1.329 1.00 54.31 H new ATOM 0 HA LEU A 89 4.634 1.088 0.664 1.00 53.22 H new ATOM 0 HB2 LEU A 89 4.506 -1.509 -0.924 1.00 42.02 H new ATOM 0 HB3 LEU A 89 5.427 -1.300 0.551 1.00 42.02 H new ATOM 0 HG LEU A 89 2.450 -0.827 0.410 1.00 54.11 H new ATOM 0 HD11 LEU A 89 2.214 -3.118 1.384 1.00 71.43 H new ATOM 0 HD12 LEU A 89 2.946 -3.168 -0.237 1.00 71.43 H new ATOM 0 HD13 LEU A 89 3.969 -3.357 1.207 1.00 71.43 H new ATOM 0 HD21 LEU A 89 2.550 -1.217 2.847 1.00 53.25 H new ATOM 0 HD22 LEU A 89 4.314 -1.420 2.733 1.00 53.25 H new ATOM 0 HD23 LEU A 89 3.573 0.152 2.352 1.00 53.25 H new ATOM 736 N GLU A 90 6.068 0.635 -2.314 1.00 53.33 N ATOM 737 CA GLU A 90 7.316 0.889 -3.029 1.00 51.14 C ATOM 738 C GLU A 90 7.638 2.379 -2.979 1.00 2.41 C ATOM 739 O GLU A 90 8.808 2.741 -2.880 1.00 23.25 O ATOM 740 CB GLU A 90 7.234 0.452 -4.497 1.00 74.30 C ATOM 741 CG GLU A 90 7.441 -1.053 -4.674 1.00 51.42 C ATOM 742 CD GLU A 90 7.463 -1.420 -6.154 1.00 13.52 C ATOM 743 OE1 GLU A 90 6.467 -1.162 -6.872 1.00 61.03 O ATOM 744 OE2 GLU A 90 8.428 -2.062 -6.624 1.00 22.10 O ATOM 0 H GLU A 90 5.290 0.340 -2.904 1.00 53.33 H new ATOM 0 HA GLU A 90 8.098 0.307 -2.541 1.00 51.14 H new ATOM 0 HB2 GLU A 90 6.261 0.732 -4.902 1.00 74.30 H new ATOM 0 HB3 GLU A 90 7.986 0.989 -5.075 1.00 74.30 H new ATOM 0 HG2 GLU A 90 8.377 -1.355 -4.205 1.00 51.42 H new ATOM 0 HG3 GLU A 90 6.642 -1.597 -4.170 1.00 51.42 H new ATOM 751 N ASN A 91 6.627 3.246 -3.055 1.00 61.43 N ATOM 752 CA ASN A 91 6.843 4.690 -3.010 1.00 24.01 C ATOM 753 C ASN A 91 7.121 5.184 -1.588 1.00 23.22 C ATOM 754 O ASN A 91 8.122 5.862 -1.364 1.00 60.40 O ATOM 755 CB ASN A 91 5.660 5.442 -3.637 1.00 10.24 C ATOM 756 CG ASN A 91 5.771 5.424 -5.152 1.00 32.13 C ATOM 757 OD1 ASN A 91 6.295 6.360 -5.749 1.00 2.53 O ATOM 758 ND2 ASN A 91 5.338 4.349 -5.794 1.00 14.35 N ATOM 0 H ASN A 91 5.649 2.971 -3.148 1.00 61.43 H new ATOM 0 HA ASN A 91 7.733 4.903 -3.602 1.00 24.01 H new ATOM 0 HB2 ASN A 91 4.722 4.981 -3.328 1.00 10.24 H new ATOM 0 HB3 ASN A 91 5.643 6.471 -3.278 1.00 10.24 H new ATOM 0 HD21 ASN A 91 5.437 4.286 -6.807 1.00 14.35 H new ATOM 0 HD22 ASN A 91 4.906 3.585 -5.275 1.00 14.35 H new ATOM 765 N THR A 92 6.253 4.861 -0.629 1.00 52.14 N ATOM 766 CA THR A 92 6.361 5.272 0.767 1.00 2.53 C ATOM 767 C THR A 92 7.575 4.613 1.440 1.00 15.02 C ATOM 768 O THR A 92 8.317 5.255 2.191 1.00 3.14 O ATOM 769 CB THR A 92 5.039 4.930 1.485 1.00 13.13 C ATOM 770 OG1 THR A 92 4.857 3.527 1.503 1.00 52.14 O ATOM 771 CG2 THR A 92 3.793 5.541 0.843 1.00 53.14 C ATOM 0 H THR A 92 5.429 4.287 -0.811 1.00 52.14 H new ATOM 0 HA THR A 92 6.524 6.348 0.828 1.00 2.53 H new ATOM 0 HB THR A 92 5.138 5.354 2.484 1.00 13.13 H new ATOM 0 HG1 THR A 92 4.579 3.222 0.614 1.00 52.14 H new ATOM 0 HG21 THR A 92 2.910 5.249 1.412 1.00 53.14 H new ATOM 0 HG22 THR A 92 3.880 6.627 0.841 1.00 53.14 H new ATOM 0 HG23 THR A 92 3.699 5.182 -0.182 1.00 53.14 H new ATOM 779 N GLY A 93 7.805 3.335 1.147 1.00 4.45 N ATOM 780 CA GLY A 93 8.878 2.503 1.661 1.00 11.44 C ATOM 781 C GLY A 93 8.541 1.841 3.000 1.00 55.42 C ATOM 782 O GLY A 93 9.329 1.003 3.450 1.00 63.14 O ATOM 0 H GLY A 93 7.204 2.824 0.501 1.00 4.45 H new ATOM 0 HA2 GLY A 93 9.111 1.729 0.929 1.00 11.44 H new ATOM 0 HA3 GLY A 93 9.775 3.111 1.779 1.00 11.44 H new ATOM 786 N SER A 94 7.401 2.166 3.619 1.00 51.10 N ATOM 787 CA SER A 94 6.958 1.608 4.889 1.00 13.41 C ATOM 788 C SER A 94 5.436 1.439 4.908 1.00 60.33 C ATOM 789 O SER A 94 4.667 2.227 4.348 1.00 14.11 O ATOM 790 CB SER A 94 7.439 2.486 6.053 1.00 51.42 C ATOM 791 OG SER A 94 8.851 2.450 6.177 1.00 62.54 O ATOM 0 H SER A 94 6.745 2.846 3.233 1.00 51.10 H new ATOM 0 HA SER A 94 7.399 0.618 5.008 1.00 13.41 H new ATOM 0 HB2 SER A 94 7.112 3.514 5.895 1.00 51.42 H new ATOM 0 HB3 SER A 94 6.982 2.145 6.982 1.00 51.42 H new ATOM 0 HG SER A 94 9.128 3.019 6.925 1.00 62.54 H new ATOM 797 N VAL A 95 5.002 0.361 5.553 1.00 62.42 N ATOM 798 CA VAL A 95 3.609 -0.024 5.746 1.00 24.14 C ATOM 799 C VAL A 95 2.926 1.062 6.551 1.00 34.31 C ATOM 800 O VAL A 95 1.861 1.518 6.159 1.00 52.32 O ATOM 801 CB VAL A 95 3.555 -1.361 6.507 1.00 4.05 C ATOM 802 CG1 VAL A 95 2.188 -1.766 7.063 1.00 4.21 C ATOM 803 CG2 VAL A 95 4.079 -2.483 5.618 1.00 54.21 C ATOM 0 H VAL A 95 5.648 -0.304 5.978 1.00 62.42 H new ATOM 0 HA VAL A 95 3.105 -0.145 4.787 1.00 24.14 H new ATOM 0 HB VAL A 95 4.185 -1.199 7.382 1.00 4.05 H new ATOM 0 HG11 VAL A 95 2.274 -2.723 7.578 1.00 4.21 H new ATOM 0 HG12 VAL A 95 1.841 -1.007 7.764 1.00 4.21 H new ATOM 0 HG13 VAL A 95 1.475 -1.857 6.244 1.00 4.21 H new ATOM 0 HG21 VAL A 95 4.039 -3.427 6.162 1.00 54.21 H new ATOM 0 HG22 VAL A 95 3.464 -2.554 4.721 1.00 54.21 H new ATOM 0 HG23 VAL A 95 5.110 -2.271 5.335 1.00 54.21 H new ATOM 813 N GLU A 96 3.556 1.487 7.642 1.00 13.41 N ATOM 814 CA GLU A 96 3.041 2.501 8.535 1.00 33.23 C ATOM 815 C GLU A 96 2.602 3.751 7.777 1.00 34.41 C ATOM 816 O GLU A 96 1.473 4.198 7.939 1.00 34.01 O ATOM 817 CB GLU A 96 4.089 2.755 9.631 1.00 5.42 C ATOM 818 CG GLU A 96 5.271 3.620 9.184 1.00 52.51 C ATOM 819 CD GLU A 96 6.361 3.663 10.241 1.00 33.31 C ATOM 820 OE1 GLU A 96 7.190 2.727 10.282 1.00 40.50 O ATOM 821 OE2 GLU A 96 6.386 4.617 11.054 1.00 12.14 O ATOM 0 H GLU A 96 4.463 1.121 7.931 1.00 13.41 H new ATOM 0 HA GLU A 96 2.129 2.157 9.023 1.00 33.23 H new ATOM 0 HB2 GLU A 96 3.602 3.236 10.479 1.00 5.42 H new ATOM 0 HB3 GLU A 96 4.468 1.796 9.984 1.00 5.42 H new ATOM 0 HG2 GLU A 96 5.680 3.226 8.254 1.00 52.51 H new ATOM 0 HG3 GLU A 96 4.924 4.632 8.976 1.00 52.51 H new ATOM 828 N GLU A 97 3.449 4.257 6.882 1.00 31.05 N ATOM 829 CA GLU A 97 3.158 5.457 6.109 1.00 21.32 C ATOM 830 C GLU A 97 1.955 5.214 5.205 1.00 11.02 C ATOM 831 O GLU A 97 1.104 6.083 5.033 1.00 14.32 O ATOM 832 CB GLU A 97 4.413 5.817 5.304 1.00 73.31 C ATOM 833 CG GLU A 97 4.304 7.153 4.558 1.00 52.11 C ATOM 834 CD GLU A 97 4.023 8.343 5.482 1.00 44.13 C ATOM 835 OE1 GLU A 97 4.476 8.345 6.648 1.00 20.01 O ATOM 836 OE2 GLU A 97 3.346 9.295 5.031 1.00 21.12 O ATOM 0 H GLU A 97 4.358 3.843 6.674 1.00 31.05 H new ATOM 0 HA GLU A 97 2.903 6.291 6.763 1.00 21.32 H new ATOM 0 HB2 GLU A 97 5.268 5.856 5.979 1.00 73.31 H new ATOM 0 HB3 GLU A 97 4.612 5.024 4.583 1.00 73.31 H new ATOM 0 HG2 GLU A 97 5.232 7.335 4.015 1.00 52.11 H new ATOM 0 HG3 GLU A 97 3.509 7.083 3.816 1.00 52.11 H new ATOM 843 N THR A 98 1.887 4.013 4.636 1.00 14.44 N ATOM 844 CA THR A 98 0.827 3.562 3.757 1.00 34.43 C ATOM 845 C THR A 98 -0.510 3.512 4.509 1.00 75.42 C ATOM 846 O THR A 98 -1.557 3.858 3.962 1.00 42.05 O ATOM 847 CB THR A 98 1.240 2.231 3.137 1.00 31.54 C ATOM 848 OG1 THR A 98 2.545 2.369 2.596 1.00 64.31 O ATOM 849 CG2 THR A 98 0.286 1.862 2.012 1.00 64.10 C ATOM 0 H THR A 98 2.603 3.302 4.785 1.00 14.44 H new ATOM 0 HA THR A 98 0.672 4.266 2.939 1.00 34.43 H new ATOM 0 HB THR A 98 1.217 1.454 3.901 1.00 31.54 H new ATOM 0 HG1 THR A 98 3.209 2.207 3.298 1.00 64.31 H new ATOM 0 HG21 THR A 98 0.589 0.910 1.575 1.00 64.10 H new ATOM 0 HG22 THR A 98 -0.726 1.774 2.407 1.00 64.10 H new ATOM 0 HG23 THR A 98 0.310 2.637 1.246 1.00 64.10 H new ATOM 857 N VAL A 99 -0.485 3.117 5.772 1.00 64.22 N ATOM 858 CA VAL A 99 -1.665 3.053 6.615 1.00 43.20 C ATOM 859 C VAL A 99 -2.068 4.494 6.975 1.00 1.33 C ATOM 860 O VAL A 99 -3.254 4.821 6.913 1.00 1.21 O ATOM 861 CB VAL A 99 -1.357 2.177 7.851 1.00 24.54 C ATOM 862 CG1 VAL A 99 -2.468 2.234 8.902 1.00 53.12 C ATOM 863 CG2 VAL A 99 -1.128 0.706 7.456 1.00 54.23 C ATOM 0 H VAL A 99 0.370 2.828 6.246 1.00 64.22 H new ATOM 0 HA VAL A 99 -2.509 2.588 6.106 1.00 43.20 H new ATOM 0 HB VAL A 99 -0.446 2.589 8.284 1.00 24.54 H new ATOM 0 HG11 VAL A 99 -2.201 1.601 9.748 1.00 53.12 H new ATOM 0 HG12 VAL A 99 -2.594 3.262 9.243 1.00 53.12 H new ATOM 0 HG13 VAL A 99 -3.401 1.880 8.464 1.00 53.12 H new ATOM 0 HG21 VAL A 99 -0.914 0.119 8.349 1.00 54.23 H new ATOM 0 HG22 VAL A 99 -2.023 0.316 6.971 1.00 54.23 H new ATOM 0 HG23 VAL A 99 -0.285 0.641 6.768 1.00 54.23 H new ATOM 873 N GLU A 100 -1.098 5.368 7.285 1.00 30.32 N ATOM 874 CA GLU A 100 -1.323 6.763 7.672 1.00 22.43 C ATOM 875 C GLU A 100 -1.965 7.566 6.542 1.00 74.44 C ATOM 876 O GLU A 100 -2.769 8.462 6.801 1.00 70.15 O ATOM 877 CB GLU A 100 -0.012 7.440 8.129 1.00 11.44 C ATOM 878 CG GLU A 100 0.542 7.014 9.503 1.00 43.23 C ATOM 879 CD GLU A 100 -0.510 6.868 10.605 1.00 11.42 C ATOM 880 OE1 GLU A 100 -1.242 7.843 10.901 1.00 71.14 O ATOM 881 OE2 GLU A 100 -0.603 5.759 11.193 1.00 3.11 O ATOM 0 H GLU A 100 -0.110 5.114 7.272 1.00 30.32 H new ATOM 0 HA GLU A 100 -2.015 6.749 8.514 1.00 22.43 H new ATOM 0 HB2 GLU A 100 0.753 7.244 7.378 1.00 11.44 H new ATOM 0 HB3 GLU A 100 -0.173 8.518 8.146 1.00 11.44 H new ATOM 0 HG2 GLU A 100 1.063 6.063 9.390 1.00 43.23 H new ATOM 0 HG3 GLU A 100 1.283 7.747 9.823 1.00 43.23 H new ATOM 888 N ARG A 101 -1.617 7.277 5.286 1.00 74.42 N ATOM 889 CA ARG A 101 -2.185 7.967 4.130 1.00 21.45 C ATOM 890 C ARG A 101 -3.553 7.361 3.802 1.00 44.43 C ATOM 891 O ARG A 101 -4.485 8.088 3.478 1.00 33.25 O ATOM 892 CB ARG A 101 -1.193 7.930 2.954 1.00 4.01 C ATOM 893 CG ARG A 101 -0.861 6.500 2.518 1.00 32.45 C ATOM 894 CD ARG A 101 0.324 6.331 1.574 1.00 41.14 C ATOM 895 NE ARG A 101 0.223 7.268 0.472 1.00 31.01 N ATOM 896 CZ ARG A 101 -0.498 7.136 -0.649 1.00 33.03 C ATOM 897 NH1 ARG A 101 -0.961 5.967 -1.068 1.00 41.04 N ATOM 898 NH2 ARG A 101 -0.803 8.201 -1.356 1.00 21.31 N ATOM 0 H ARG A 101 -0.934 6.559 5.044 1.00 74.42 H new ATOM 0 HA ARG A 101 -2.351 9.021 4.351 1.00 21.45 H new ATOM 0 HB2 ARG A 101 -1.613 8.476 2.110 1.00 4.01 H new ATOM 0 HB3 ARG A 101 -0.275 8.443 3.240 1.00 4.01 H new ATOM 0 HG2 ARG A 101 -0.671 5.907 3.412 1.00 32.45 H new ATOM 0 HG3 ARG A 101 -1.743 6.077 2.037 1.00 32.45 H new ATOM 0 HD2 ARG A 101 1.256 6.494 2.115 1.00 41.14 H new ATOM 0 HD3 ARG A 101 0.352 5.310 1.192 1.00 41.14 H new ATOM 0 HE ARG A 101 0.764 8.128 0.561 1.00 31.01 H new ATOM 0 HH11 ARG A 101 -0.772 5.121 -0.530 1.00 41.04 H new ATOM 0 HH12 ARG A 101 -1.506 5.913 -1.928 1.00 41.04 H new ATOM 0 HH21 ARG A 101 -0.491 9.123 -1.050 1.00 21.31 H new ATOM 0 HH22 ARG A 101 -1.352 8.106 -2.210 1.00 21.31 H new ATOM 912 N TYR A 102 -3.704 6.042 3.912 1.00 64.31 N ATOM 913 CA TYR A 102 -4.968 5.356 3.639 1.00 22.44 C ATOM 914 C TYR A 102 -6.096 5.912 4.496 1.00 21.12 C ATOM 915 O TYR A 102 -7.126 6.313 3.956 1.00 15.41 O ATOM 916 CB TYR A 102 -4.816 3.847 3.841 1.00 14.05 C ATOM 917 CG TYR A 102 -6.078 3.125 4.271 1.00 75.25 C ATOM 918 CD1 TYR A 102 -7.091 2.837 3.337 1.00 61.01 C ATOM 919 CD2 TYR A 102 -6.265 2.808 5.630 1.00 22.25 C ATOM 920 CE1 TYR A 102 -8.275 2.207 3.756 1.00 44.31 C ATOM 921 CE2 TYR A 102 -7.441 2.171 6.053 1.00 74.24 C ATOM 922 CZ TYR A 102 -8.456 1.875 5.115 1.00 31.20 C ATOM 923 OH TYR A 102 -9.599 1.252 5.507 1.00 31.10 O ATOM 0 H TYR A 102 -2.950 5.415 4.194 1.00 64.31 H new ATOM 0 HA TYR A 102 -5.230 5.536 2.596 1.00 22.44 H new ATOM 0 HB2 TYR A 102 -4.463 3.405 2.909 1.00 14.05 H new ATOM 0 HB3 TYR A 102 -4.043 3.672 4.590 1.00 14.05 H new ATOM 0 HD1 TYR A 102 -6.958 3.100 2.298 1.00 61.01 H new ATOM 0 HD2 TYR A 102 -5.499 3.056 6.350 1.00 22.25 H new ATOM 0 HE1 TYR A 102 -9.047 1.977 3.037 1.00 44.31 H new ATOM 0 HE2 TYR A 102 -7.570 1.908 7.092 1.00 74.24 H new ATOM 0 HH TYR A 102 -9.569 1.091 6.473 1.00 31.10 H new ATOM 933 N LEU A 103 -5.896 5.969 5.814 1.00 64.41 N ATOM 934 CA LEU A 103 -6.893 6.470 6.753 1.00 65.30 C ATOM 935 C LEU A 103 -7.267 7.929 6.495 1.00 31.12 C ATOM 936 O LEU A 103 -8.319 8.364 6.954 1.00 75.00 O ATOM 937 CB LEU A 103 -6.446 6.219 8.200 1.00 43.23 C ATOM 938 CG LEU A 103 -5.125 6.886 8.634 1.00 50.35 C ATOM 939 CD1 LEU A 103 -5.303 8.336 9.093 1.00 74.14 C ATOM 940 CD2 LEU A 103 -4.531 6.106 9.807 1.00 40.12 C ATOM 0 H LEU A 103 -5.030 5.666 6.260 1.00 64.41 H new ATOM 0 HA LEU A 103 -7.812 5.907 6.590 1.00 65.30 H new ATOM 0 HB2 LEU A 103 -7.237 6.562 8.867 1.00 43.23 H new ATOM 0 HB3 LEU A 103 -6.350 5.143 8.346 1.00 43.23 H new ATOM 0 HG LEU A 103 -4.475 6.881 7.759 1.00 50.35 H new ATOM 0 HD11 LEU A 103 -4.336 8.747 9.385 1.00 74.14 H new ATOM 0 HD12 LEU A 103 -5.717 8.928 8.277 1.00 74.14 H new ATOM 0 HD13 LEU A 103 -5.982 8.367 9.945 1.00 74.14 H new ATOM 0 HD21 LEU A 103 -3.597 6.573 10.118 1.00 40.12 H new ATOM 0 HD22 LEU A 103 -5.234 6.110 10.640 1.00 40.12 H new ATOM 0 HD23 LEU A 103 -4.338 5.078 9.500 1.00 40.12 H new ATOM 952 N ARG A 104 -6.429 8.690 5.787 1.00 23.45 N ATOM 953 CA ARG A 104 -6.711 10.087 5.467 1.00 74.35 C ATOM 954 C ARG A 104 -7.539 10.182 4.182 1.00 53.54 C ATOM 955 O ARG A 104 -8.033 11.273 3.887 1.00 61.11 O ATOM 956 CB ARG A 104 -5.397 10.904 5.371 1.00 62.12 C ATOM 957 CG ARG A 104 -4.944 11.267 3.943 1.00 15.53 C ATOM 958 CD ARG A 104 -3.517 11.804 3.858 1.00 11.13 C ATOM 959 NE ARG A 104 -3.377 13.110 4.516 1.00 24.20 N ATOM 960 CZ ARG A 104 -2.217 13.625 4.936 1.00 73.31 C ATOM 961 NH1 ARG A 104 -1.074 13.013 4.642 1.00 60.31 N ATOM 962 NH2 ARG A 104 -2.185 14.750 5.642 1.00 23.31 N ATOM 0 H ARG A 104 -5.538 8.354 5.421 1.00 23.45 H new ATOM 0 HA ARG A 104 -7.302 10.521 6.273 1.00 74.35 H new ATOM 0 HB2 ARG A 104 -5.520 11.826 5.940 1.00 62.12 H new ATOM 0 HB3 ARG A 104 -4.601 10.336 5.853 1.00 62.12 H new ATOM 0 HG2 ARG A 104 -5.026 10.382 3.312 1.00 15.53 H new ATOM 0 HG3 ARG A 104 -5.626 12.013 3.536 1.00 15.53 H new ATOM 0 HD2 ARG A 104 -2.834 11.091 4.320 1.00 11.13 H new ATOM 0 HD3 ARG A 104 -3.225 11.893 2.811 1.00 11.13 H new ATOM 0 HE ARG A 104 -4.223 13.661 4.662 1.00 24.20 H new ATOM 0 HH11 ARG A 104 -1.083 12.151 4.096 1.00 60.31 H new ATOM 0 HH12 ARG A 104 -0.188 13.405 4.962 1.00 60.31 H new ATOM 0 HH21 ARG A 104 -3.054 15.233 5.871 1.00 23.31 H new ATOM 0 HH22 ARG A 104 -1.292 15.130 5.955 1.00 23.31 H new ATOM 976 N GLY A 105 -7.667 9.092 3.414 1.00 74.23 N ATOM 977 CA GLY A 105 -8.406 9.127 2.160 1.00 22.02 C ATOM 978 C GLY A 105 -7.484 9.667 1.064 1.00 60.13 C ATOM 979 O GLY A 105 -7.897 10.511 0.259 1.00 4.32 O ATOM 0 H GLY A 105 -7.268 8.182 3.644 1.00 74.23 H new ATOM 0 HA2 GLY A 105 -8.758 8.129 1.900 1.00 22.02 H new ATOM 0 HA3 GLY A 105 -9.288 9.760 2.258 1.00 22.02 H new ATOM 983 N ASP A 106 -6.194 9.309 1.105 1.00 71.22 N ATOM 984 CA ASP A 106 -5.223 9.764 0.112 1.00 34.43 C ATOM 985 C ASP A 106 -5.409 9.022 -1.220 1.00 2.32 C ATOM 986 O ASP A 106 -6.183 8.069 -1.334 1.00 3.04 O ATOM 987 CB ASP A 106 -3.775 9.621 0.614 1.00 72.42 C ATOM 988 CG ASP A 106 -2.799 10.542 -0.126 1.00 70.13 C ATOM 989 OD1 ASP A 106 -3.239 11.433 -0.889 1.00 64.25 O ATOM 990 OD2 ASP A 106 -1.572 10.354 0.019 1.00 54.02 O ATOM 0 H ASP A 106 -5.800 8.701 1.823 1.00 71.22 H new ATOM 0 HA ASP A 106 -5.409 10.825 -0.054 1.00 34.43 H new ATOM 0 HB2 ASP A 106 -3.741 9.844 1.680 1.00 72.42 H new ATOM 0 HB3 ASP A 106 -3.454 8.586 0.494 1.00 72.42 H new ATOM 995 N GLU A 107 -4.694 9.450 -2.253 1.00 21.14 N ATOM 996 CA GLU A 107 -4.738 8.864 -3.581 1.00 63.13 C ATOM 997 C GLU A 107 -3.900 7.589 -3.621 1.00 52.24 C ATOM 998 O GLU A 107 -2.754 7.568 -3.171 1.00 63.01 O ATOM 999 CB GLU A 107 -4.238 9.884 -4.611 1.00 42.22 C ATOM 1000 CG GLU A 107 -5.100 11.154 -4.596 1.00 61.02 C ATOM 1001 CD GLU A 107 -4.781 12.154 -5.711 1.00 30.12 C ATOM 1002 OE1 GLU A 107 -3.879 11.920 -6.548 1.00 5.43 O ATOM 1003 OE2 GLU A 107 -5.535 13.152 -5.836 1.00 30.14 O ATOM 0 H GLU A 107 -4.050 10.238 -2.185 1.00 21.14 H new ATOM 0 HA GLU A 107 -5.766 8.599 -3.827 1.00 63.13 H new ATOM 0 HB2 GLU A 107 -3.201 10.142 -4.397 1.00 42.22 H new ATOM 0 HB3 GLU A 107 -4.257 9.440 -5.606 1.00 42.22 H new ATOM 0 HG2 GLU A 107 -6.149 10.867 -4.673 1.00 61.02 H new ATOM 0 HG3 GLU A 107 -4.975 11.651 -3.634 1.00 61.02 H new ATOM 1010 N PHE A 108 -4.470 6.518 -4.164 1.00 4.05 N ATOM 1011 CA PHE A 108 -3.804 5.229 -4.297 1.00 62.33 C ATOM 1012 C PHE A 108 -3.955 4.784 -5.740 1.00 65.12 C ATOM 1013 O PHE A 108 -5.047 4.435 -6.188 1.00 62.42 O ATOM 1014 CB PHE A 108 -4.374 4.161 -3.351 1.00 74.52 C ATOM 1015 CG PHE A 108 -3.843 4.174 -1.934 1.00 40.14 C ATOM 1016 CD1 PHE A 108 -4.238 5.185 -1.044 1.00 71.01 C ATOM 1017 CD2 PHE A 108 -2.975 3.156 -1.494 1.00 30.40 C ATOM 1018 CE1 PHE A 108 -3.763 5.187 0.275 1.00 23.43 C ATOM 1019 CE2 PHE A 108 -2.520 3.142 -0.166 1.00 40.31 C ATOM 1020 CZ PHE A 108 -2.916 4.156 0.721 1.00 52.35 C ATOM 0 H PHE A 108 -5.422 6.522 -4.529 1.00 4.05 H new ATOM 0 HA PHE A 108 -2.756 5.346 -4.022 1.00 62.33 H new ATOM 0 HB2 PHE A 108 -5.457 4.280 -3.313 1.00 74.52 H new ATOM 0 HB3 PHE A 108 -4.176 3.180 -3.782 1.00 74.52 H new ATOM 0 HD1 PHE A 108 -4.909 5.963 -1.376 1.00 71.01 H new ATOM 0 HD2 PHE A 108 -2.659 2.384 -2.180 1.00 30.40 H new ATOM 0 HE1 PHE A 108 -4.048 5.981 0.950 1.00 23.43 H new ATOM 0 HE2 PHE A 108 -1.866 2.352 0.173 1.00 40.31 H new ATOM 0 HZ PHE A 108 -2.571 4.144 1.744 1.00 52.35 H new ATOM 1030 N SER A 109 -2.848 4.798 -6.461 1.00 21.34 N ATOM 1031 CA SER A 109 -2.750 4.391 -7.855 1.00 13.42 C ATOM 1032 C SER A 109 -2.252 2.941 -7.917 1.00 14.12 C ATOM 1033 O SER A 109 -1.998 2.314 -6.880 1.00 30.11 O ATOM 1034 CB SER A 109 -1.851 5.376 -8.613 1.00 55.31 C ATOM 1035 OG SER A 109 -2.340 6.695 -8.430 1.00 64.15 O ATOM 0 H SER A 109 -1.955 5.106 -6.077 1.00 21.34 H new ATOM 0 HA SER A 109 -3.724 4.418 -8.344 1.00 13.42 H new ATOM 0 HB2 SER A 109 -0.826 5.303 -8.251 1.00 55.31 H new ATOM 0 HB3 SER A 109 -1.833 5.127 -9.674 1.00 55.31 H new ATOM 0 HG SER A 109 -1.766 7.326 -8.912 1.00 64.15 H new ATOM 1041 N PHE A 110 -2.150 2.386 -9.118 1.00 63.42 N ATOM 1042 CA PHE A 110 -1.705 1.018 -9.359 1.00 52.42 C ATOM 1043 C PHE A 110 -0.266 1.010 -9.905 1.00 75.42 C ATOM 1044 O PHE A 110 0.177 2.031 -10.433 1.00 14.14 O ATOM 1045 CB PHE A 110 -2.716 0.364 -10.304 1.00 61.21 C ATOM 1046 CG PHE A 110 -4.005 -0.070 -9.623 1.00 44.32 C ATOM 1047 CD1 PHE A 110 -5.055 0.841 -9.375 1.00 52.22 C ATOM 1048 CD2 PHE A 110 -4.166 -1.421 -9.263 1.00 13.25 C ATOM 1049 CE1 PHE A 110 -6.277 0.384 -8.851 1.00 31.44 C ATOM 1050 CE2 PHE A 110 -5.383 -1.874 -8.730 1.00 12.51 C ATOM 1051 CZ PHE A 110 -6.444 -0.976 -8.545 1.00 34.41 C ATOM 0 H PHE A 110 -2.381 2.888 -9.975 1.00 63.42 H new ATOM 0 HA PHE A 110 -1.670 0.440 -8.436 1.00 52.42 H new ATOM 0 HB2 PHE A 110 -2.957 1.065 -11.104 1.00 61.21 H new ATOM 0 HB3 PHE A 110 -2.253 -0.505 -10.771 1.00 61.21 H new ATOM 0 HD1 PHE A 110 -4.919 1.891 -9.588 1.00 52.22 H new ATOM 0 HD2 PHE A 110 -3.348 -2.113 -9.398 1.00 13.25 H new ATOM 0 HE1 PHE A 110 -7.087 1.079 -8.684 1.00 31.44 H new ATOM 0 HE2 PHE A 110 -5.502 -2.914 -8.463 1.00 12.51 H new ATOM 0 HZ PHE A 110 -7.391 -1.331 -8.167 1.00 34.41 H new ATOM 1061 N PRO A 111 0.471 -0.111 -9.784 1.00 13.22 N ATOM 1062 CA PRO A 111 1.846 -0.199 -10.260 1.00 24.31 C ATOM 1063 C PRO A 111 1.949 -0.225 -11.787 1.00 32.13 C ATOM 1064 O PRO A 111 0.976 -0.554 -12.476 1.00 33.02 O ATOM 1065 CB PRO A 111 2.418 -1.500 -9.679 1.00 35.50 C ATOM 1066 CG PRO A 111 1.186 -2.369 -9.468 1.00 34.12 C ATOM 1067 CD PRO A 111 0.063 -1.370 -9.180 1.00 52.43 C ATOM 0 HA PRO A 111 2.399 0.684 -9.939 1.00 24.31 H new ATOM 0 HB2 PRO A 111 3.126 -1.967 -10.363 1.00 35.50 H new ATOM 0 HB3 PRO A 111 2.948 -1.322 -8.744 1.00 35.50 H new ATOM 0 HG2 PRO A 111 0.967 -2.970 -10.351 1.00 34.12 H new ATOM 0 HG3 PRO A 111 1.325 -3.061 -8.638 1.00 34.12 H new ATOM 0 HD2 PRO A 111 -0.881 -1.715 -9.601 1.00 52.43 H new ATOM 0 HD3 PRO A 111 -0.089 -1.255 -8.107 1.00 52.43 H new ATOM 1075 N PRO A 112 3.151 0.055 -12.316 1.00 50.44 N ATOM 1076 CA PRO A 112 3.391 0.046 -13.744 1.00 63.43 C ATOM 1077 C PRO A 112 3.157 -1.366 -14.282 1.00 73.21 C ATOM 1078 O PRO A 112 3.619 -2.351 -13.697 1.00 63.31 O ATOM 1079 CB PRO A 112 4.834 0.517 -13.918 1.00 54.20 C ATOM 1080 CG PRO A 112 5.503 0.223 -12.581 1.00 23.04 C ATOM 1081 CD PRO A 112 4.360 0.448 -11.600 1.00 2.44 C ATOM 0 HA PRO A 112 2.720 0.699 -14.302 1.00 63.43 H new ATOM 0 HB2 PRO A 112 5.328 -0.013 -14.732 1.00 54.20 H new ATOM 0 HB3 PRO A 112 4.877 1.580 -14.157 1.00 54.20 H new ATOM 0 HG2 PRO A 112 5.888 -0.796 -12.532 1.00 23.04 H new ATOM 0 HG3 PRO A 112 6.343 0.891 -12.389 1.00 23.04 H new ATOM 0 HD2 PRO A 112 4.494 -0.149 -10.698 1.00 2.44 H new ATOM 0 HD3 PRO A 112 4.310 1.491 -11.288 1.00 2.44 H new ATOM 1089 N GLY A 113 2.429 -1.457 -15.395 1.00 73.03 N ATOM 1090 CA GLY A 113 2.092 -2.713 -16.048 1.00 60.15 C ATOM 1091 C GLY A 113 0.694 -3.209 -15.683 1.00 54.40 C ATOM 1092 O GLY A 113 0.213 -4.146 -16.318 1.00 23.34 O ATOM 0 H GLY A 113 2.051 -0.640 -15.875 1.00 73.03 H new ATOM 0 HA2 GLY A 113 2.157 -2.585 -17.129 1.00 60.15 H new ATOM 0 HA3 GLY A 113 2.826 -3.470 -15.771 1.00 60.15 H new ATOM 1096 N PHE A 114 0.027 -2.629 -14.676 1.00 52.20 N ATOM 1097 CA PHE A 114 -1.319 -3.053 -14.291 1.00 42.22 C ATOM 1098 C PHE A 114 -2.381 -2.518 -15.259 1.00 44.41 C ATOM 1099 O PHE A 114 -3.451 -3.112 -15.396 1.00 44.14 O ATOM 1100 CB PHE A 114 -1.627 -2.545 -12.878 1.00 44.01 C ATOM 1101 CG PHE A 114 -2.977 -2.997 -12.349 1.00 54.01 C ATOM 1102 CD1 PHE A 114 -3.109 -4.263 -11.752 1.00 71.32 C ATOM 1103 CD2 PHE A 114 -4.107 -2.168 -12.474 1.00 53.22 C ATOM 1104 CE1 PHE A 114 -4.349 -4.686 -11.241 1.00 34.44 C ATOM 1105 CE2 PHE A 114 -5.353 -2.595 -11.978 1.00 21.13 C ATOM 1106 CZ PHE A 114 -5.473 -3.848 -11.351 1.00 10.44 C ATOM 0 H PHE A 114 0.401 -1.864 -14.115 1.00 52.20 H new ATOM 0 HA PHE A 114 -1.349 -4.142 -14.322 1.00 42.22 H new ATOM 0 HB2 PHE A 114 -0.847 -2.889 -12.199 1.00 44.01 H new ATOM 0 HB3 PHE A 114 -1.592 -1.456 -12.877 1.00 44.01 H new ATOM 0 HD1 PHE A 114 -2.251 -4.916 -11.685 1.00 71.32 H new ATOM 0 HD2 PHE A 114 -4.018 -1.203 -12.951 1.00 53.22 H new ATOM 0 HE1 PHE A 114 -4.438 -5.652 -10.765 1.00 34.44 H new ATOM 0 HE2 PHE A 114 -6.220 -1.958 -12.079 1.00 21.13 H new ATOM 0 HZ PHE A 114 -6.426 -4.166 -10.955 1.00 10.44 H new ATOM 1116 N GLU A 115 -2.121 -1.371 -15.888 1.00 60.11 N ATOM 1117 CA GLU A 115 -3.035 -0.730 -16.820 1.00 13.03 C ATOM 1118 C GLU A 115 -2.678 -1.097 -18.242 1.00 23.42 C ATOM 1119 O GLU A 115 -3.574 -1.580 -18.966 1.00 14.20 O ATOM 1120 CB GLU A 115 -2.991 0.792 -16.640 1.00 24.15 C ATOM 1121 CG GLU A 115 -3.544 1.236 -15.286 1.00 22.34 C ATOM 1122 CD GLU A 115 -3.550 2.758 -15.207 1.00 61.44 C ATOM 1123 OE1 GLU A 115 -2.470 3.379 -15.129 1.00 33.44 O ATOM 1124 OE2 GLU A 115 -4.651 3.356 -15.153 1.00 11.34 O ATOM 0 H GLU A 115 -1.251 -0.855 -15.758 1.00 60.11 H new ATOM 0 HA GLU A 115 -4.046 -1.080 -16.613 1.00 13.03 H new ATOM 0 HB2 GLU A 115 -1.962 1.137 -16.740 1.00 24.15 H new ATOM 0 HB3 GLU A 115 -3.565 1.266 -17.437 1.00 24.15 H new ATOM 0 HG2 GLU A 115 -4.555 0.851 -15.152 1.00 22.34 H new ATOM 0 HG3 GLU A 115 -2.936 0.823 -14.481 1.00 22.34 H new