USER MOD reduce.3.24.130724 H: found=0, std=0, add=500, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 498 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 Single : A 10 MET CE :methyl -162:sc= -3.34! (180deg=-4.75!) USER MOD Single : A 12 LYS NZ :NH3+ -138:sc= -0.0416 (180deg=-0.545) USER MOD Single : A 29 LYS NZ :NH3+ -178:sc= -0.763 (180deg=-0.787) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.162 USER MOD Single : A 32 GLN : amide:sc= -0.0482 K(o=-0.048,f=-1.1) USER MOD Single : A 33 ASN : amide:sc= -2.2! K(o=-2.2!,f=-0.029) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 7:sc= 0.529 USER MOD Single : A 53 MET CE :methyl -170:sc= -1.51 (180deg=-2.31) USER MOD Single : A 56 HIS : no HD1:sc= -4.36 K(o=-4.4,f=-3.8) USER MOD Single : A 58 ASN : amide:sc= -0.931 X(o=-0.93,f=-0.74) USER MOD Single : A 70 HIS : no HD1:sc=-0.00223 X(o=-0.0022,f=-0.016) USER MOD Single : A 71 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 73 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 TYR OH : rot 22:sc= 0.556 USER MOD Single : A 80 THR OG1 : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ -164:sc= -0.0106 (180deg=-0.386) USER MOD Single : A 85 CYS SG : rot 180:sc= 0.133 USER MOD Single : A 86 ASN : amide:sc= -2.62! C(o=-2.6!,f=-6.4!) USER MOD Single : A 87 THR OG1 : rot -24:sc= 1.03 USER MOD Single : A 94 LYS NZ :NH3+ 159:sc= -0.0667 (180deg=-0.57) USER MOD Single : A 96 ASN : amide:sc= -0.303 K(o=-0.3,f=-2!) USER MOD Single : A 98 THR OG1 : rot 180:sc= 0 USER MOD Single : A 100 HIS : no HD1:sc= -1.08 K(o=-1.1,f=-6.4!) USER MOD ----------------------------------------------------------------- ATOM 117 N MET A 10 60.428 6.097 4.072 1.00 0.00 N ATOM 118 CA MET A 10 60.902 7.042 5.074 1.00 0.00 C ATOM 119 C MET A 10 61.221 8.382 4.410 1.00 0.00 C ATOM 120 O MET A 10 60.906 9.443 4.955 1.00 0.00 O ATOM 121 CB MET A 10 62.157 6.470 5.739 1.00 0.00 C ATOM 122 CG MET A 10 61.770 5.229 6.548 1.00 0.00 C ATOM 123 SD MET A 10 63.260 4.427 7.198 1.00 0.00 S ATOM 124 CE MET A 10 63.702 3.489 5.708 1.00 0.00 C ATOM 0 HA MET A 10 60.131 7.202 5.828 1.00 0.00 H new ATOM 0 HB2 MET A 10 62.899 6.211 4.983 1.00 0.00 H new ATOM 0 HB3 MET A 10 62.612 7.217 6.390 1.00 0.00 H new ATOM 0 HG2 MET A 10 61.110 5.510 7.369 1.00 0.00 H new ATOM 0 HG3 MET A 10 61.216 4.532 5.919 1.00 0.00 H new ATOM 0 HE1 MET A 10 64.393 2.689 5.973 1.00 0.00 H new ATOM 0 HE2 MET A 10 62.802 3.060 5.268 1.00 0.00 H new ATOM 0 HE3 MET A 10 64.177 4.154 4.987 1.00 0.00 H new ATOM 134 N VAL A 11 61.857 8.335 3.228 1.00 0.00 N ATOM 135 CA VAL A 11 62.218 9.561 2.506 1.00 0.00 C ATOM 136 C VAL A 11 61.794 9.477 1.048 1.00 0.00 C ATOM 137 O VAL A 11 62.260 8.617 0.305 1.00 0.00 O ATOM 138 CB VAL A 11 63.732 9.765 2.582 1.00 0.00 C ATOM 139 CG1 VAL A 11 64.081 11.238 2.341 1.00 0.00 C ATOM 140 CG2 VAL A 11 64.210 9.341 3.967 1.00 0.00 C ATOM 0 H VAL A 11 62.128 7.471 2.758 1.00 0.00 H new ATOM 0 HA VAL A 11 61.702 10.402 2.969 1.00 0.00 H new ATOM 0 HB VAL A 11 64.222 9.164 1.816 1.00 0.00 H new ATOM 0 HG11 VAL A 11 65.162 11.370 2.398 1.00 0.00 H new ATOM 0 HG12 VAL A 11 63.730 11.538 1.354 1.00 0.00 H new ATOM 0 HG13 VAL A 11 63.600 11.855 3.100 1.00 0.00 H new ATOM 0 HG21 VAL A 11 65.289 9.480 4.038 1.00 0.00 H new ATOM 0 HG22 VAL A 11 63.715 9.949 4.725 1.00 0.00 H new ATOM 0 HG23 VAL A 11 63.968 8.291 4.130 1.00 0.00 H new ATOM 150 N LYS A 12 60.922 10.390 0.646 1.00 0.00 N ATOM 151 CA LYS A 12 60.438 10.439 -0.726 1.00 0.00 C ATOM 152 C LYS A 12 61.380 11.267 -1.596 1.00 0.00 C ATOM 153 O LYS A 12 61.814 12.355 -1.214 1.00 0.00 O ATOM 154 CB LYS A 12 59.028 11.034 -0.742 1.00 0.00 C ATOM 155 CG LYS A 12 59.069 12.464 -0.202 1.00 0.00 C ATOM 156 CD LYS A 12 57.645 13.009 -0.091 1.00 0.00 C ATOM 157 CE LYS A 12 57.697 14.464 0.374 1.00 0.00 C ATOM 158 NZ LYS A 12 58.354 14.537 1.711 1.00 0.00 N1+ ATOM 0 H LYS A 12 60.533 11.111 1.254 1.00 0.00 H new ATOM 0 HA LYS A 12 60.406 9.429 -1.134 1.00 0.00 H new ATOM 0 HB2 LYS A 12 58.632 11.029 -1.757 1.00 0.00 H new ATOM 0 HB3 LYS A 12 58.358 10.424 -0.135 1.00 0.00 H new ATOM 0 HG2 LYS A 12 59.553 12.481 0.774 1.00 0.00 H new ATOM 0 HG3 LYS A 12 59.661 13.097 -0.863 1.00 0.00 H new ATOM 0 HD2 LYS A 12 57.141 12.941 -1.055 1.00 0.00 H new ATOM 0 HD3 LYS A 12 57.068 12.410 0.614 1.00 0.00 H new ATOM 0 HE2 LYS A 12 58.248 15.068 -0.347 1.00 0.00 H new ATOM 0 HE3 LYS A 12 56.689 14.875 0.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 57.836 15.205 2.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 58.350 13.595 2.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 59.336 14.862 1.598 1.00 0.00 H new ATOM 400 N LYS A 29 71.727 4.921 -3.346 1.00 0.00 N ATOM 401 CA LYS A 29 72.805 5.011 -2.373 1.00 0.00 C ATOM 402 C LYS A 29 72.701 3.859 -1.395 1.00 0.00 C ATOM 403 O LYS A 29 72.052 3.977 -0.357 1.00 0.00 O ATOM 404 CB LYS A 29 72.724 6.325 -1.599 1.00 0.00 C ATOM 405 CG LYS A 29 73.997 6.544 -0.784 1.00 0.00 C ATOM 406 CD LYS A 29 73.769 7.661 0.255 1.00 0.00 C ATOM 407 CE LYS A 29 73.197 7.070 1.555 1.00 0.00 C ATOM 408 NZ LYS A 29 72.705 8.175 2.429 1.00 0.00 N1+ ATOM 0 HA LYS A 29 73.755 4.969 -2.906 1.00 0.00 H new ATOM 0 HB2 LYS A 29 72.582 7.154 -2.292 1.00 0.00 H new ATOM 0 HB3 LYS A 29 71.859 6.311 -0.936 1.00 0.00 H new ATOM 0 HG2 LYS A 29 74.281 5.620 -0.281 1.00 0.00 H new ATOM 0 HG3 LYS A 29 74.821 6.813 -1.445 1.00 0.00 H new ATOM 0 HD2 LYS A 29 74.709 8.172 0.462 1.00 0.00 H new ATOM 0 HD3 LYS A 29 73.083 8.407 -0.147 1.00 0.00 H new ATOM 0 HE2 LYS A 29 72.383 6.382 1.327 1.00 0.00 H new ATOM 0 HE3 LYS A 29 73.964 6.495 2.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 72.349 7.779 3.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 73.485 8.833 2.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 71.937 8.684 1.946 1.00 0.00 H new ATOM 422 N THR A 30 73.350 2.758 -1.710 1.00 0.00 N ATOM 423 CA THR A 30 73.325 1.600 -0.825 1.00 0.00 C ATOM 424 C THR A 30 74.752 1.144 -0.557 1.00 0.00 C ATOM 425 O THR A 30 75.669 1.536 -1.269 1.00 0.00 O ATOM 426 CB THR A 30 72.531 0.489 -1.480 1.00 0.00 C ATOM 427 OG1 THR A 30 71.315 1.015 -1.992 1.00 0.00 O ATOM 428 CG2 THR A 30 72.221 -0.606 -0.461 1.00 0.00 C ATOM 0 H THR A 30 73.898 2.635 -2.562 1.00 0.00 H new ATOM 0 HA THR A 30 72.853 1.862 0.122 1.00 0.00 H new ATOM 0 HB THR A 30 73.119 0.063 -2.293 1.00 0.00 H new ATOM 0 HG1 THR A 30 70.801 0.297 -2.418 1.00 0.00 H new ATOM 0 HG21 THR A 30 71.650 -1.400 -0.942 1.00 0.00 H new ATOM 0 HG22 THR A 30 73.153 -1.015 -0.071 1.00 0.00 H new ATOM 0 HG23 THR A 30 71.638 -0.186 0.359 1.00 0.00 H new ATOM 436 N CYS A 31 74.950 0.302 0.451 1.00 0.00 N ATOM 437 CA CYS A 31 76.293 -0.191 0.781 1.00 0.00 C ATOM 438 C CYS A 31 76.941 -0.835 -0.433 1.00 0.00 C ATOM 439 O CYS A 31 78.141 -1.106 -0.428 1.00 0.00 O ATOM 440 CB CYS A 31 76.194 -1.221 1.913 1.00 0.00 C ATOM 441 SG CYS A 31 75.469 -0.465 3.394 1.00 0.00 S ATOM 0 H CYS A 31 74.208 -0.054 1.053 1.00 0.00 H new ATOM 0 HA CYS A 31 76.907 0.652 1.098 1.00 0.00 H new ATOM 0 HB2 CYS A 31 75.584 -2.066 1.592 1.00 0.00 H new ATOM 0 HB3 CYS A 31 77.184 -1.613 2.145 1.00 0.00 H new ATOM 446 N GLN A 32 76.156 -1.098 -1.466 1.00 0.00 N ATOM 447 CA GLN A 32 76.696 -1.730 -2.666 1.00 0.00 C ATOM 448 C GLN A 32 77.033 -0.702 -3.733 1.00 0.00 C ATOM 449 O GLN A 32 78.015 -0.857 -4.458 1.00 0.00 O ATOM 450 CB GLN A 32 75.687 -2.723 -3.238 1.00 0.00 C ATOM 451 CG GLN A 32 74.313 -2.058 -3.276 1.00 0.00 C ATOM 452 CD GLN A 32 73.307 -2.983 -3.936 1.00 0.00 C ATOM 453 OE1 GLN A 32 73.665 -3.764 -4.818 1.00 0.00 O ATOM 454 NE2 GLN A 32 72.061 -2.939 -3.560 1.00 0.00 N ATOM 0 H GLN A 32 75.158 -0.889 -1.502 1.00 0.00 H new ATOM 0 HA GLN A 32 77.610 -2.249 -2.378 1.00 0.00 H new ATOM 0 HB2 GLN A 32 75.986 -3.030 -4.240 1.00 0.00 H new ATOM 0 HB3 GLN A 32 75.654 -3.624 -2.625 1.00 0.00 H new ATOM 0 HG2 GLN A 32 73.988 -1.817 -2.264 1.00 0.00 H new ATOM 0 HG3 GLN A 32 74.370 -1.118 -3.825 1.00 0.00 H new ATOM 0 HE21 GLN A 32 71.772 -2.290 -2.829 1.00 0.00 H new ATOM 0 HE22 GLN A 32 71.374 -3.554 -3.997 1.00 0.00 H new ATOM 463 N ASN A 33 76.199 0.333 -3.862 1.00 0.00 N ATOM 464 CA ASN A 33 76.410 1.350 -4.884 1.00 0.00 C ATOM 465 C ASN A 33 76.928 2.648 -4.293 1.00 0.00 C ATOM 466 O ASN A 33 77.222 3.589 -5.028 1.00 0.00 O ATOM 467 CB ASN A 33 75.094 1.609 -5.609 1.00 0.00 C ATOM 468 CG ASN A 33 74.639 0.350 -6.343 1.00 0.00 C ATOM 469 OD1 ASN A 33 73.516 0.294 -6.844 1.00 0.00 O ATOM 470 ND2 ASN A 33 75.443 -0.674 -6.432 1.00 0.00 N ATOM 0 H ASN A 33 75.379 0.485 -3.275 1.00 0.00 H new ATOM 0 HA ASN A 33 77.163 0.980 -5.579 1.00 0.00 H new ATOM 0 HB2 ASN A 33 74.331 1.917 -4.894 1.00 0.00 H new ATOM 0 HB3 ASN A 33 75.216 2.428 -6.318 1.00 0.00 H new ATOM 0 HD21 ASN A 33 75.141 -1.519 -6.916 1.00 0.00 H new ATOM 0 HD22 ASN A 33 76.374 -0.629 -6.017 1.00 0.00 H new ATOM 477 N TYR A 34 77.020 2.727 -2.969 1.00 0.00 N ATOM 478 CA TYR A 34 77.491 3.943 -2.326 1.00 0.00 C ATOM 479 C TYR A 34 78.720 4.485 -3.056 1.00 0.00 C ATOM 480 O TYR A 34 78.755 5.645 -3.465 1.00 0.00 O ATOM 481 CB TYR A 34 77.871 3.645 -0.875 1.00 0.00 C ATOM 482 CG TYR A 34 78.012 4.940 -0.129 1.00 0.00 C ATOM 483 CD1 TYR A 34 79.170 5.703 -0.261 1.00 0.00 C ATOM 484 CD2 TYR A 34 76.966 5.384 0.681 1.00 0.00 C ATOM 485 CE1 TYR A 34 79.286 6.913 0.429 1.00 0.00 C ATOM 486 CE2 TYR A 34 77.078 6.591 1.369 1.00 0.00 C ATOM 487 CZ TYR A 34 78.239 7.356 1.244 1.00 0.00 C ATOM 488 OH TYR A 34 78.353 8.546 1.929 1.00 0.00 O ATOM 0 H TYR A 34 76.777 1.971 -2.329 1.00 0.00 H new ATOM 0 HA TYR A 34 76.693 4.685 -2.358 1.00 0.00 H new ATOM 0 HB2 TYR A 34 77.109 3.022 -0.407 1.00 0.00 H new ATOM 0 HB3 TYR A 34 78.806 3.086 -0.838 1.00 0.00 H new ATOM 0 HD1 TYR A 34 79.975 5.361 -0.894 1.00 0.00 H new ATOM 0 HD2 TYR A 34 76.068 4.791 0.775 1.00 0.00 H new ATOM 0 HE1 TYR A 34 80.184 7.506 0.333 1.00 0.00 H new ATOM 0 HE2 TYR A 34 76.269 6.933 1.997 1.00 0.00 H new ATOM 0 HH TYR A 34 77.536 8.705 2.447 1.00 0.00 H new ATOM 498 N ASP A 35 79.726 3.626 -3.215 1.00 0.00 N ATOM 499 CA ASP A 35 80.967 4.008 -3.897 1.00 0.00 C ATOM 500 C ASP A 35 81.014 3.457 -5.317 1.00 0.00 C ATOM 501 O ASP A 35 81.996 3.663 -6.033 1.00 0.00 O ATOM 502 CB ASP A 35 82.177 3.462 -3.132 1.00 0.00 C ATOM 503 CG ASP A 35 82.005 1.972 -2.874 1.00 0.00 C ATOM 504 OD1 ASP A 35 80.889 1.499 -2.998 1.00 0.00 O ATOM 505 OD2 ASP A 35 82.989 1.329 -2.553 1.00 0.00 O1- ATOM 0 H ASP A 35 79.709 2.662 -2.882 1.00 0.00 H new ATOM 0 HA ASP A 35 80.995 5.097 -3.933 1.00 0.00 H new ATOM 0 HB2 ASP A 35 83.088 3.637 -3.705 1.00 0.00 H new ATOM 0 HB3 ASP A 35 82.288 3.992 -2.186 1.00 0.00 H new ATOM 510 N LEU A 36 79.966 2.734 -5.716 1.00 0.00 N ATOM 511 CA LEU A 36 79.914 2.135 -7.059 1.00 0.00 C ATOM 512 C LEU A 36 78.717 2.660 -7.835 1.00 0.00 C ATOM 513 O LEU A 36 77.821 3.277 -7.264 1.00 0.00 O ATOM 514 CB LEU A 36 79.841 0.605 -6.971 1.00 0.00 C ATOM 515 CG LEU A 36 80.982 0.070 -6.096 1.00 0.00 C ATOM 516 CD1 LEU A 36 80.823 -1.446 -5.932 1.00 0.00 C ATOM 517 CD2 LEU A 36 82.341 0.381 -6.749 1.00 0.00 C ATOM 0 H LEU A 36 79.147 2.548 -5.137 1.00 0.00 H new ATOM 0 HA LEU A 36 80.827 2.415 -7.584 1.00 0.00 H new ATOM 0 HB2 LEU A 36 78.880 0.303 -6.554 1.00 0.00 H new ATOM 0 HB3 LEU A 36 79.905 0.172 -7.969 1.00 0.00 H new ATOM 0 HG LEU A 36 80.943 0.552 -5.119 1.00 0.00 H new ATOM 0 HD11 LEU A 36 81.631 -1.832 -5.311 1.00 0.00 H new ATOM 0 HD12 LEU A 36 79.866 -1.662 -5.457 1.00 0.00 H new ATOM 0 HD13 LEU A 36 80.858 -1.924 -6.911 1.00 0.00 H new ATOM 0 HD21 LEU A 36 83.144 -0.003 -6.119 1.00 0.00 H new ATOM 0 HD22 LEU A 36 82.390 -0.093 -7.729 1.00 0.00 H new ATOM 0 HD23 LEU A 36 82.452 1.459 -6.861 1.00 0.00 H new ATOM 650 N CYS A 47 61.300 5.574 -2.378 1.00 0.00 N ATOM 651 CA CYS A 47 61.270 5.669 -0.914 1.00 0.00 C ATOM 652 C CYS A 47 62.500 4.994 -0.319 1.00 0.00 C ATOM 653 O CYS A 47 62.523 3.781 -0.121 1.00 0.00 O ATOM 654 CB CYS A 47 59.977 4.999 -0.384 1.00 0.00 C ATOM 655 SG CYS A 47 58.843 4.649 -1.755 1.00 0.00 S ATOM 0 HA CYS A 47 61.278 6.718 -0.618 1.00 0.00 H new ATOM 0 HB2 CYS A 47 60.226 4.074 0.137 1.00 0.00 H new ATOM 0 HB3 CYS A 47 59.491 5.652 0.341 1.00 0.00 H new ATOM 0 HG CYS A 47 59.438 4.897 -2.884 1.00 0.00 H new ATOM 660 N LEU A 48 63.526 5.795 -0.041 1.00 0.00 N ATOM 661 CA LEU A 48 64.775 5.282 0.525 1.00 0.00 C ATOM 662 C LEU A 48 65.021 5.917 1.889 1.00 0.00 C ATOM 663 O LEU A 48 64.181 6.657 2.394 1.00 0.00 O ATOM 664 CB LEU A 48 65.943 5.623 -0.410 1.00 0.00 C ATOM 665 CG LEU A 48 65.524 5.420 -1.869 1.00 0.00 C ATOM 666 CD1 LEU A 48 66.669 5.849 -2.781 1.00 0.00 C ATOM 667 CD2 LEU A 48 65.211 3.946 -2.133 1.00 0.00 C ATOM 0 H LEU A 48 63.519 6.803 -0.198 1.00 0.00 H new ATOM 0 HA LEU A 48 64.699 4.200 0.636 1.00 0.00 H new ATOM 0 HB2 LEU A 48 66.255 6.655 -0.253 1.00 0.00 H new ATOM 0 HB3 LEU A 48 66.801 4.992 -0.178 1.00 0.00 H new ATOM 0 HG LEU A 48 64.634 6.017 -2.067 1.00 0.00 H new ATOM 0 HD11 LEU A 48 66.378 5.707 -3.822 1.00 0.00 H new ATOM 0 HD12 LEU A 48 66.897 6.901 -2.608 1.00 0.00 H new ATOM 0 HD13 LEU A 48 67.551 5.246 -2.566 1.00 0.00 H new ATOM 0 HD21 LEU A 48 64.915 3.818 -3.174 1.00 0.00 H new ATOM 0 HD22 LEU A 48 66.097 3.344 -1.931 1.00 0.00 H new ATOM 0 HD23 LEU A 48 64.398 3.624 -1.482 1.00 0.00 H new ATOM 679 N CYS A 49 66.181 5.628 2.476 1.00 0.00 N ATOM 680 CA CYS A 49 66.529 6.190 3.781 1.00 0.00 C ATOM 681 C CYS A 49 67.198 7.559 3.603 1.00 0.00 C ATOM 682 O CYS A 49 67.672 7.891 2.516 1.00 0.00 O ATOM 683 CB CYS A 49 67.461 5.212 4.530 1.00 0.00 C ATOM 684 SG CYS A 49 66.579 4.492 5.939 1.00 0.00 S ATOM 0 H CYS A 49 66.890 5.014 2.074 1.00 0.00 H new ATOM 0 HA CYS A 49 65.624 6.331 4.372 1.00 0.00 H new ATOM 0 HB2 CYS A 49 67.795 4.424 3.856 1.00 0.00 H new ATOM 0 HB3 CYS A 49 68.353 5.735 4.875 1.00 0.00 H new ATOM 689 N PRO A 50 67.233 8.354 4.645 1.00 0.00 N ATOM 690 CA PRO A 50 67.842 9.721 4.598 1.00 0.00 C ATOM 691 C PRO A 50 69.373 9.682 4.474 1.00 0.00 C ATOM 692 O PRO A 50 69.984 8.628 4.655 1.00 0.00 O ATOM 693 CB PRO A 50 67.404 10.353 5.933 1.00 0.00 C ATOM 694 CG PRO A 50 67.175 9.196 6.855 1.00 0.00 C ATOM 695 CD PRO A 50 66.692 8.038 5.979 1.00 0.00 C ATOM 0 HA PRO A 50 67.516 10.285 3.725 1.00 0.00 H new ATOM 0 HB2 PRO A 50 68.171 11.022 6.323 1.00 0.00 H new ATOM 0 HB3 PRO A 50 66.497 10.945 5.810 1.00 0.00 H new ATOM 0 HG2 PRO A 50 68.092 8.930 7.380 1.00 0.00 H new ATOM 0 HG3 PRO A 50 66.434 9.445 7.614 1.00 0.00 H new ATOM 0 HD2 PRO A 50 67.062 7.080 6.344 1.00 0.00 H new ATOM 0 HD3 PRO A 50 65.604 7.975 5.964 1.00 0.00 H new ATOM 703 N PRO A 51 70.004 10.806 4.184 1.00 0.00 N ATOM 704 CA PRO A 51 71.496 10.871 4.061 1.00 0.00 C ATOM 705 C PRO A 51 72.202 10.334 5.308 1.00 0.00 C ATOM 706 O PRO A 51 71.709 10.482 6.428 1.00 0.00 O ATOM 707 CB PRO A 51 71.791 12.371 3.873 1.00 0.00 C ATOM 708 CG PRO A 51 70.522 12.966 3.352 1.00 0.00 C ATOM 709 CD PRO A 51 69.381 12.124 3.928 1.00 0.00 C ATOM 0 HA PRO A 51 71.860 10.256 3.238 1.00 0.00 H new ATOM 0 HB2 PRO A 51 72.084 12.834 4.815 1.00 0.00 H new ATOM 0 HB3 PRO A 51 72.613 12.525 3.173 1.00 0.00 H new ATOM 0 HG2 PRO A 51 70.428 14.008 3.657 1.00 0.00 H new ATOM 0 HG3 PRO A 51 70.504 12.950 2.262 1.00 0.00 H new ATOM 0 HD2 PRO A 51 68.984 12.563 4.843 1.00 0.00 H new ATOM 0 HD3 PRO A 51 68.550 12.044 3.227 1.00 0.00 H new ATOM 717 N GLY A 52 73.355 9.704 5.101 1.00 0.00 N ATOM 718 CA GLY A 52 74.128 9.139 6.204 1.00 0.00 C ATOM 719 C GLY A 52 73.715 7.697 6.450 1.00 0.00 C ATOM 720 O GLY A 52 74.469 6.907 7.012 1.00 0.00 O ATOM 0 H GLY A 52 73.775 9.572 4.181 1.00 0.00 H new ATOM 0 HA2 GLY A 52 75.192 9.186 5.973 1.00 0.00 H new ATOM 0 HA3 GLY A 52 73.971 9.729 7.107 1.00 0.00 H new ATOM 724 N MET A 53 72.502 7.367 6.025 1.00 0.00 N ATOM 725 CA MET A 53 71.970 6.016 6.192 1.00 0.00 C ATOM 726 C MET A 53 71.729 5.382 4.829 1.00 0.00 C ATOM 727 O MET A 53 71.578 6.072 3.819 1.00 0.00 O ATOM 728 CB MET A 53 70.681 6.066 7.013 1.00 0.00 C ATOM 729 CG MET A 53 70.970 6.689 8.391 1.00 0.00 C ATOM 730 SD MET A 53 72.259 5.758 9.264 1.00 0.00 S ATOM 731 CE MET A 53 71.283 4.292 9.662 1.00 0.00 C ATOM 0 H MET A 53 71.866 8.015 5.561 1.00 0.00 H new ATOM 0 HA MET A 53 72.694 5.402 6.729 1.00 0.00 H new ATOM 0 HB2 MET A 53 69.926 6.652 6.489 1.00 0.00 H new ATOM 0 HB3 MET A 53 70.276 5.061 7.135 1.00 0.00 H new ATOM 0 HG2 MET A 53 71.285 7.725 8.267 1.00 0.00 H new ATOM 0 HG3 MET A 53 70.058 6.702 8.987 1.00 0.00 H new ATOM 0 HE1 MET A 53 71.839 3.662 10.357 1.00 0.00 H new ATOM 0 HE2 MET A 53 70.342 4.595 10.121 1.00 0.00 H new ATOM 0 HE3 MET A 53 71.078 3.732 8.749 1.00 0.00 H new ATOM 741 N VAL A 54 71.737 4.053 4.806 1.00 0.00 N ATOM 742 CA VAL A 54 71.558 3.288 3.569 1.00 0.00 C ATOM 743 C VAL A 54 70.512 2.207 3.778 1.00 0.00 C ATOM 744 O VAL A 54 69.777 2.237 4.756 1.00 0.00 O ATOM 745 CB VAL A 54 72.881 2.634 3.177 1.00 0.00 C ATOM 746 CG1 VAL A 54 73.935 3.717 2.930 1.00 0.00 C ATOM 747 CG2 VAL A 54 73.346 1.666 4.295 1.00 0.00 C ATOM 0 H VAL A 54 71.867 3.476 5.637 1.00 0.00 H new ATOM 0 HA VAL A 54 71.231 3.963 2.778 1.00 0.00 H new ATOM 0 HB VAL A 54 72.744 2.060 2.260 1.00 0.00 H new ATOM 0 HG11 VAL A 54 74.879 3.249 2.650 1.00 0.00 H new ATOM 0 HG12 VAL A 54 73.602 4.372 2.125 1.00 0.00 H new ATOM 0 HG13 VAL A 54 74.075 4.302 3.839 1.00 0.00 H new ATOM 0 HG21 VAL A 54 74.290 1.204 4.007 1.00 0.00 H new ATOM 0 HG22 VAL A 54 73.482 2.221 5.223 1.00 0.00 H new ATOM 0 HG23 VAL A 54 72.593 0.891 4.442 1.00 0.00 H new ATOM 757 N ARG A 55 70.432 1.268 2.837 1.00 0.00 N ATOM 758 CA ARG A 55 69.454 0.180 2.917 1.00 0.00 C ATOM 759 C ARG A 55 70.159 -1.174 2.931 1.00 0.00 C ATOM 760 O ARG A 55 70.844 -1.537 1.981 1.00 0.00 O ATOM 761 CB ARG A 55 68.537 0.249 1.703 1.00 0.00 C ATOM 762 CG ARG A 55 67.860 1.616 1.660 1.00 0.00 C ATOM 763 CD ARG A 55 67.067 1.736 0.362 1.00 0.00 C ATOM 764 NE ARG A 55 67.984 1.762 -0.776 1.00 0.00 N ATOM 765 CZ ARG A 55 67.627 1.296 -1.972 1.00 0.00 C ATOM 766 NH1 ARG A 55 66.423 0.831 -2.162 1.00 0.00 N ATOM 767 NH2 ARG A 55 68.477 1.315 -2.959 1.00 0.00 N1+ ATOM 0 H ARG A 55 71.030 1.237 2.011 1.00 0.00 H new ATOM 0 HA ARG A 55 68.879 0.288 3.836 1.00 0.00 H new ATOM 0 HB2 ARG A 55 69.110 0.085 0.790 1.00 0.00 H new ATOM 0 HB3 ARG A 55 67.787 -0.540 1.754 1.00 0.00 H new ATOM 0 HG2 ARG A 55 67.198 1.736 2.518 1.00 0.00 H new ATOM 0 HG3 ARG A 55 68.606 2.408 1.720 1.00 0.00 H new ATOM 0 HD2 ARG A 55 66.378 0.897 0.267 1.00 0.00 H new ATOM 0 HD3 ARG A 55 66.464 2.644 0.376 1.00 0.00 H new ATOM 0 HE ARG A 55 68.921 2.146 -0.651 1.00 0.00 H new ATOM 0 HH11 ARG A 55 65.752 0.824 -1.394 1.00 0.00 H new ATOM 0 HH12 ARG A 55 66.153 0.475 -3.079 1.00 0.00 H new ATOM 0 HH21 ARG A 55 69.416 1.687 -2.816 1.00 0.00 H new ATOM 0 HH22 ARG A 55 68.203 0.958 -3.875 1.00 0.00 H new ATOM 781 N HIS A 56 69.987 -1.926 4.012 1.00 0.00 N ATOM 782 CA HIS A 56 70.619 -3.241 4.132 1.00 0.00 C ATOM 783 C HIS A 56 69.633 -4.268 4.684 1.00 0.00 C ATOM 784 O HIS A 56 69.033 -4.070 5.727 1.00 0.00 O ATOM 785 CB HIS A 56 71.849 -3.131 5.050 1.00 0.00 C ATOM 786 CG HIS A 56 72.251 -4.493 5.545 1.00 0.00 C ATOM 787 ND1 HIS A 56 72.354 -5.582 4.698 1.00 0.00 N ATOM 788 CD2 HIS A 56 72.544 -4.965 6.798 1.00 0.00 C ATOM 789 CE1 HIS A 56 72.693 -6.644 5.447 1.00 0.00 C ATOM 790 NE2 HIS A 56 72.822 -6.323 6.735 1.00 0.00 N ATOM 0 H HIS A 56 69.420 -1.653 4.815 1.00 0.00 H new ATOM 0 HA HIS A 56 70.933 -3.576 3.143 1.00 0.00 H new ATOM 0 HB2 HIS A 56 72.677 -2.674 4.508 1.00 0.00 H new ATOM 0 HB3 HIS A 56 71.624 -2.481 5.895 1.00 0.00 H new ATOM 0 HD2 HIS A 56 72.557 -4.369 7.699 1.00 0.00 H new ATOM 0 HE1 HIS A 56 72.843 -7.639 5.054 1.00 0.00 H new ATOM 0 HE2 HIS A 56 73.071 -6.942 7.507 1.00 0.00 H new ATOM 798 N GLU A 57 69.476 -5.374 3.977 1.00 0.00 N ATOM 799 CA GLU A 57 68.565 -6.421 4.427 1.00 0.00 C ATOM 800 C GLU A 57 67.243 -5.803 4.897 1.00 0.00 C ATOM 801 O GLU A 57 66.709 -6.162 5.943 1.00 0.00 O ATOM 802 CB GLU A 57 69.208 -7.196 5.585 1.00 0.00 C ATOM 803 CG GLU A 57 68.459 -8.508 5.828 1.00 0.00 C ATOM 804 CD GLU A 57 69.165 -9.325 6.906 1.00 0.00 C ATOM 805 OE1 GLU A 57 70.024 -8.773 7.575 1.00 0.00 O ATOM 806 OE2 GLU A 57 68.836 -10.491 7.047 1.00 0.00 O1- ATOM 0 H GLU A 57 69.959 -5.572 3.101 1.00 0.00 H new ATOM 0 HA GLU A 57 68.365 -7.099 3.598 1.00 0.00 H new ATOM 0 HB2 GLU A 57 70.253 -7.403 5.356 1.00 0.00 H new ATOM 0 HB3 GLU A 57 69.194 -6.589 6.490 1.00 0.00 H new ATOM 0 HG2 GLU A 57 67.434 -8.299 6.133 1.00 0.00 H new ATOM 0 HG3 GLU A 57 68.406 -9.082 4.903 1.00 0.00 H new ATOM 813 N ASN A 58 66.722 -4.865 4.111 1.00 0.00 N ATOM 814 CA ASN A 58 65.461 -4.204 4.443 1.00 0.00 C ATOM 815 C ASN A 58 65.580 -3.305 5.679 1.00 0.00 C ATOM 816 O ASN A 58 64.566 -2.847 6.211 1.00 0.00 O ATOM 817 CB ASN A 58 64.385 -5.265 4.693 1.00 0.00 C ATOM 818 CG ASN A 58 64.572 -6.424 3.721 1.00 0.00 C ATOM 819 OD1 ASN A 58 64.531 -7.586 4.123 1.00 0.00 O ATOM 820 ND2 ASN A 58 64.784 -6.172 2.460 1.00 0.00 N ATOM 0 H ASN A 58 67.151 -4.545 3.242 1.00 0.00 H new ATOM 0 HA ASN A 58 65.191 -3.569 3.599 1.00 0.00 H new ATOM 0 HB2 ASN A 58 64.447 -5.625 5.720 1.00 0.00 H new ATOM 0 HB3 ASN A 58 63.394 -4.829 4.568 1.00 0.00 H new ATOM 0 HD21 ASN A 58 64.917 -6.940 1.802 1.00 0.00 H new ATOM 0 HD22 ASN A 58 64.817 -5.207 2.131 1.00 0.00 H new ATOM 827 N ARG A 59 66.807 -3.065 6.154 1.00 0.00 N ATOM 828 CA ARG A 59 67.030 -2.231 7.346 1.00 0.00 C ATOM 829 C ARG A 59 68.023 -1.128 7.015 1.00 0.00 C ATOM 830 O ARG A 59 68.857 -1.304 6.134 1.00 0.00 O ATOM 831 CB ARG A 59 67.573 -3.129 8.494 1.00 0.00 C ATOM 832 CG ARG A 59 69.131 -3.166 8.543 1.00 0.00 C ATOM 833 CD ARG A 59 69.610 -4.515 9.098 1.00 0.00 C ATOM 834 NE ARG A 59 69.167 -4.664 10.479 1.00 0.00 N ATOM 835 CZ ARG A 59 69.338 -5.801 11.142 1.00 0.00 C ATOM 836 NH1 ARG A 59 69.916 -6.815 10.561 1.00 0.00 N ATOM 837 NH2 ARG A 59 68.926 -5.900 12.377 1.00 0.00 N1+ ATOM 0 H ARG A 59 67.660 -3.434 5.735 1.00 0.00 H new ATOM 0 HA ARG A 59 66.095 -1.771 7.664 1.00 0.00 H new ATOM 0 HB2 ARG A 59 67.192 -2.763 9.447 1.00 0.00 H new ATOM 0 HB3 ARG A 59 67.193 -4.143 8.367 1.00 0.00 H new ATOM 0 HG2 ARG A 59 69.538 -3.010 7.544 1.00 0.00 H new ATOM 0 HG3 ARG A 59 69.502 -2.354 9.169 1.00 0.00 H new ATOM 0 HD2 ARG A 59 69.217 -5.330 8.490 1.00 0.00 H new ATOM 0 HD3 ARG A 59 70.697 -4.575 9.046 1.00 0.00 H new ATOM 0 HE ARG A 59 68.716 -3.877 10.946 1.00 0.00 H new ATOM 0 HH11 ARG A 59 70.237 -6.735 9.596 1.00 0.00 H new ATOM 0 HH12 ARG A 59 70.047 -7.688 11.071 1.00 0.00 H new ATOM 0 HH21 ARG A 59 68.474 -5.105 12.829 1.00 0.00 H new ATOM 0 HH22 ARG A 59 69.056 -6.772 12.890 1.00 0.00 H new ATOM 851 N CYS A 60 67.950 0.000 7.713 1.00 0.00 N ATOM 852 CA CYS A 60 68.887 1.088 7.445 1.00 0.00 C ATOM 853 C CYS A 60 70.000 1.099 8.468 1.00 0.00 C ATOM 854 O CYS A 60 69.764 0.992 9.671 1.00 0.00 O ATOM 855 CB CYS A 60 68.184 2.441 7.437 1.00 0.00 C ATOM 856 SG CYS A 60 67.159 2.563 5.956 1.00 0.00 S ATOM 0 H CYS A 60 67.270 0.185 8.451 1.00 0.00 H new ATOM 0 HA CYS A 60 69.311 0.915 6.456 1.00 0.00 H new ATOM 0 HB2 CYS A 60 67.569 2.551 8.330 1.00 0.00 H new ATOM 0 HB3 CYS A 60 68.918 3.247 7.454 1.00 0.00 H new ATOM 861 N VAL A 61 71.225 1.241 7.966 1.00 0.00 N ATOM 862 CA VAL A 61 72.400 1.283 8.829 1.00 0.00 C ATOM 863 C VAL A 61 73.373 2.360 8.371 1.00 0.00 C ATOM 864 O VAL A 61 73.414 2.735 7.205 1.00 0.00 O ATOM 865 CB VAL A 61 73.121 -0.063 8.830 1.00 0.00 C ATOM 866 CG1 VAL A 61 72.129 -1.182 9.159 1.00 0.00 C ATOM 867 CG2 VAL A 61 73.751 -0.315 7.458 1.00 0.00 C ATOM 0 H VAL A 61 71.428 1.328 6.970 1.00 0.00 H new ATOM 0 HA VAL A 61 72.054 1.512 9.837 1.00 0.00 H new ATOM 0 HB VAL A 61 73.906 -0.048 9.586 1.00 0.00 H new ATOM 0 HG11 VAL A 61 72.648 -2.140 9.158 1.00 0.00 H new ATOM 0 HG12 VAL A 61 71.694 -1.005 10.143 1.00 0.00 H new ATOM 0 HG13 VAL A 61 71.337 -1.198 8.410 1.00 0.00 H new ATOM 0 HG21 VAL A 61 74.264 -1.277 7.464 1.00 0.00 H new ATOM 0 HG22 VAL A 61 72.972 -0.325 6.696 1.00 0.00 H new ATOM 0 HG23 VAL A 61 74.467 0.477 7.235 1.00 0.00 H new ATOM 877 N ALA A 62 74.166 2.828 9.304 1.00 0.00 N ATOM 878 CA ALA A 62 75.158 3.839 9.007 1.00 0.00 C ATOM 879 C ALA A 62 76.266 3.259 8.134 1.00 0.00 C ATOM 880 O ALA A 62 76.504 2.053 8.105 1.00 0.00 O ATOM 881 CB ALA A 62 75.727 4.390 10.302 1.00 0.00 C ATOM 0 H ALA A 62 74.146 2.526 10.278 1.00 0.00 H new ATOM 0 HA ALA A 62 74.686 4.652 8.455 1.00 0.00 H new ATOM 0 HB1 ALA A 62 76.474 5.151 10.076 1.00 0.00 H new ATOM 0 HB2 ALA A 62 74.925 4.832 10.893 1.00 0.00 H new ATOM 0 HB3 ALA A 62 76.191 3.583 10.868 1.00 0.00 H new ATOM 887 N LEU A 63 76.893 4.132 7.360 1.00 0.00 N ATOM 888 CA LEU A 63 77.930 3.698 6.430 1.00 0.00 C ATOM 889 C LEU A 63 78.981 2.867 7.156 1.00 0.00 C ATOM 890 O LEU A 63 79.319 1.771 6.722 1.00 0.00 O ATOM 891 CB LEU A 63 78.610 4.927 5.782 1.00 0.00 C ATOM 892 CG LEU A 63 77.840 5.397 4.537 1.00 0.00 C ATOM 893 CD1 LEU A 63 78.052 4.412 3.361 1.00 0.00 C ATOM 894 CD2 LEU A 63 76.350 5.535 4.880 1.00 0.00 C ATOM 0 H LEU A 63 76.706 5.135 7.355 1.00 0.00 H new ATOM 0 HA LEU A 63 77.464 3.089 5.656 1.00 0.00 H new ATOM 0 HB2 LEU A 63 78.665 5.739 6.507 1.00 0.00 H new ATOM 0 HB3 LEU A 63 79.634 4.676 5.506 1.00 0.00 H new ATOM 0 HG LEU A 63 78.220 6.370 4.224 1.00 0.00 H new ATOM 0 HD11 LEU A 63 77.499 4.762 2.489 1.00 0.00 H new ATOM 0 HD12 LEU A 63 79.113 4.357 3.119 1.00 0.00 H new ATOM 0 HD13 LEU A 63 77.693 3.423 3.646 1.00 0.00 H new ATOM 0 HD21 LEU A 63 75.803 5.868 3.998 1.00 0.00 H new ATOM 0 HD22 LEU A 63 75.961 4.570 5.205 1.00 0.00 H new ATOM 0 HD23 LEU A 63 76.227 6.265 5.680 1.00 0.00 H new ATOM 906 N GLU A 64 79.498 3.377 8.253 1.00 0.00 N ATOM 907 CA GLU A 64 80.504 2.645 8.996 1.00 0.00 C ATOM 908 C GLU A 64 79.974 1.269 9.390 1.00 0.00 C ATOM 909 O GLU A 64 80.744 0.386 9.769 1.00 0.00 O ATOM 910 CB GLU A 64 80.903 3.446 10.241 1.00 0.00 C ATOM 911 CG GLU A 64 79.665 4.130 10.821 1.00 0.00 C ATOM 912 CD GLU A 64 79.972 4.662 12.214 1.00 0.00 C ATOM 913 OE1 GLU A 64 81.078 5.137 12.415 1.00 0.00 O ATOM 914 OE2 GLU A 64 79.097 4.585 13.059 1.00 0.00 O1- ATOM 0 H GLU A 64 79.244 4.283 8.647 1.00 0.00 H new ATOM 0 HA GLU A 64 81.384 2.503 8.368 1.00 0.00 H new ATOM 0 HB2 GLU A 64 81.349 2.786 10.984 1.00 0.00 H new ATOM 0 HB3 GLU A 64 81.656 4.190 9.983 1.00 0.00 H new ATOM 0 HG2 GLU A 64 79.352 4.947 10.171 1.00 0.00 H new ATOM 0 HG3 GLU A 64 78.836 3.424 10.866 1.00 0.00 H new ATOM 921 N ARG A 65 78.652 1.085 9.300 1.00 0.00 N ATOM 922 CA ARG A 65 78.030 -0.195 9.656 1.00 0.00 C ATOM 923 C ARG A 65 77.685 -1.001 8.412 1.00 0.00 C ATOM 924 O ARG A 65 77.174 -2.117 8.515 1.00 0.00 O ATOM 925 CB ARG A 65 76.753 0.054 10.450 1.00 0.00 C ATOM 926 CG ARG A 65 77.116 0.662 11.794 1.00 0.00 C ATOM 927 CD ARG A 65 75.842 1.109 12.486 1.00 0.00 C ATOM 928 NE ARG A 65 76.150 1.632 13.813 1.00 0.00 N ATOM 929 CZ ARG A 65 75.219 2.208 14.564 1.00 0.00 C ATOM 930 NH1 ARG A 65 73.996 2.319 14.124 1.00 0.00 N ATOM 931 NH2 ARG A 65 75.531 2.663 15.748 1.00 0.00 N1+ ATOM 0 H ARG A 65 77.996 1.801 8.986 1.00 0.00 H new ATOM 0 HA ARG A 65 78.744 -0.759 10.257 1.00 0.00 H new ATOM 0 HB2 ARG A 65 76.092 0.724 9.900 1.00 0.00 H new ATOM 0 HB3 ARG A 65 76.211 -0.881 10.594 1.00 0.00 H new ATOM 0 HG2 ARG A 65 77.644 -0.067 12.408 1.00 0.00 H new ATOM 0 HG3 ARG A 65 77.788 1.509 11.656 1.00 0.00 H new ATOM 0 HD2 ARG A 65 75.345 1.875 11.891 1.00 0.00 H new ATOM 0 HD3 ARG A 65 75.150 0.271 12.568 1.00 0.00 H new ATOM 0 HE ARG A 65 77.102 1.553 14.172 1.00 0.00 H new ATOM 0 HH11 ARG A 65 73.752 1.963 13.200 1.00 0.00 H new ATOM 0 HH12 ARG A 65 73.284 2.762 14.704 1.00 0.00 H new ATOM 0 HH21 ARG A 65 76.487 2.575 16.092 1.00 0.00 H new ATOM 0 HH22 ARG A 65 74.819 3.106 16.328 1.00 0.00 H new ATOM 945 N CYS A 66 77.952 -0.447 7.233 1.00 0.00 N ATOM 946 CA CYS A 66 77.641 -1.155 5.991 1.00 0.00 C ATOM 947 C CYS A 66 78.310 -2.540 5.986 1.00 0.00 C ATOM 948 O CYS A 66 79.538 -2.627 5.961 1.00 0.00 O ATOM 949 CB CYS A 66 78.171 -0.361 4.778 1.00 0.00 C ATOM 950 SG CYS A 66 76.896 0.760 4.145 1.00 0.00 S ATOM 0 H CYS A 66 78.375 0.473 7.109 1.00 0.00 H new ATOM 0 HA CYS A 66 76.558 -1.262 5.926 1.00 0.00 H new ATOM 0 HB2 CYS A 66 79.054 0.209 5.067 1.00 0.00 H new ATOM 0 HB3 CYS A 66 78.480 -1.050 3.992 1.00 0.00 H new ATOM 955 N PRO A 67 77.555 -3.615 5.979 1.00 0.00 N ATOM 956 CA PRO A 67 78.142 -4.986 5.941 1.00 0.00 C ATOM 957 C PRO A 67 79.180 -5.146 4.826 1.00 0.00 C ATOM 958 O PRO A 67 79.190 -4.392 3.854 1.00 0.00 O ATOM 959 CB PRO A 67 76.937 -5.904 5.693 1.00 0.00 C ATOM 960 CG PRO A 67 75.744 -5.137 6.169 1.00 0.00 C ATOM 961 CD PRO A 67 76.081 -3.653 6.023 1.00 0.00 C ATOM 0 HA PRO A 67 78.676 -5.217 6.863 1.00 0.00 H new ATOM 0 HB2 PRO A 67 76.846 -6.155 4.636 1.00 0.00 H new ATOM 0 HB3 PRO A 67 77.041 -6.844 6.236 1.00 0.00 H new ATOM 0 HG2 PRO A 67 74.862 -5.392 5.582 1.00 0.00 H new ATOM 0 HG3 PRO A 67 75.517 -5.381 7.207 1.00 0.00 H new ATOM 0 HD2 PRO A 67 75.645 -3.234 5.116 1.00 0.00 H new ATOM 0 HD3 PRO A 67 75.693 -3.073 6.860 1.00 0.00 H new ATOM 969 N CYS A 68 80.037 -6.153 4.980 1.00 0.00 N ATOM 970 CA CYS A 68 81.081 -6.437 3.983 1.00 0.00 C ATOM 971 C CYS A 68 80.733 -7.692 3.193 1.00 0.00 C ATOM 972 O CYS A 68 79.845 -8.451 3.570 1.00 0.00 O ATOM 973 CB CYS A 68 82.431 -6.614 4.680 1.00 0.00 C ATOM 974 SG CYS A 68 83.206 -4.993 4.897 1.00 0.00 S ATOM 0 H CYS A 68 80.034 -6.786 5.780 1.00 0.00 H new ATOM 0 HA CYS A 68 81.143 -5.597 3.291 1.00 0.00 H new ATOM 0 HB2 CYS A 68 82.294 -7.097 5.647 1.00 0.00 H new ATOM 0 HB3 CYS A 68 83.077 -7.263 4.088 1.00 0.00 H new ATOM 979 N PHE A 69 81.446 -7.897 2.090 1.00 0.00 N ATOM 980 CA PHE A 69 81.218 -9.067 1.243 1.00 0.00 C ATOM 981 C PHE A 69 82.549 -9.684 0.817 1.00 0.00 C ATOM 982 O PHE A 69 83.447 -8.987 0.343 1.00 0.00 O ATOM 983 CB PHE A 69 80.408 -8.668 0.004 1.00 0.00 C ATOM 984 CG PHE A 69 79.156 -7.926 0.424 1.00 0.00 C ATOM 985 CD1 PHE A 69 79.199 -6.537 0.593 1.00 0.00 C ATOM 986 CD2 PHE A 69 77.953 -8.619 0.633 1.00 0.00 C ATOM 987 CE1 PHE A 69 78.041 -5.839 0.964 1.00 0.00 C ATOM 988 CE2 PHE A 69 76.797 -7.918 1.010 1.00 0.00 C ATOM 989 CZ PHE A 69 76.844 -6.527 1.173 1.00 0.00 C ATOM 0 H PHE A 69 82.183 -7.273 1.761 1.00 0.00 H new ATOM 0 HA PHE A 69 80.656 -9.806 1.815 1.00 0.00 H new ATOM 0 HB2 PHE A 69 81.012 -8.039 -0.649 1.00 0.00 H new ATOM 0 HB3 PHE A 69 80.140 -9.556 -0.568 1.00 0.00 H new ATOM 0 HD1 PHE A 69 80.125 -6.003 0.438 1.00 0.00 H new ATOM 0 HD2 PHE A 69 77.917 -9.691 0.504 1.00 0.00 H new ATOM 0 HE1 PHE A 69 78.075 -4.767 1.088 1.00 0.00 H new ATOM 0 HE2 PHE A 69 75.872 -8.450 1.174 1.00 0.00 H new ATOM 0 HZ PHE A 69 75.954 -5.987 1.460 1.00 0.00 H new ATOM 999 N HIS A 70 82.658 -10.999 0.990 1.00 0.00 N ATOM 1000 CA HIS A 70 83.876 -11.718 0.624 1.00 0.00 C ATOM 1001 C HIS A 70 83.569 -13.164 0.230 1.00 0.00 C ATOM 1002 O HIS A 70 83.337 -14.009 1.088 1.00 0.00 O ATOM 1003 CB HIS A 70 84.865 -11.701 1.798 1.00 0.00 C ATOM 1004 CG HIS A 70 86.034 -12.597 1.492 1.00 0.00 C ATOM 1005 ND1 HIS A 70 87.048 -12.220 0.627 1.00 0.00 N ATOM 1006 CD2 HIS A 70 86.352 -13.861 1.917 1.00 0.00 C ATOM 1007 CE1 HIS A 70 87.921 -13.241 0.560 1.00 0.00 C ATOM 1008 NE2 HIS A 70 87.545 -14.265 1.327 1.00 0.00 N ATOM 0 H HIS A 70 81.921 -11.587 1.380 1.00 0.00 H new ATOM 0 HA HIS A 70 84.319 -11.216 -0.236 1.00 0.00 H new ATOM 0 HB2 HIS A 70 85.212 -10.684 1.978 1.00 0.00 H new ATOM 0 HB3 HIS A 70 84.368 -12.034 2.709 1.00 0.00 H new ATOM 0 HD2 HIS A 70 85.766 -14.453 2.605 1.00 0.00 H new ATOM 0 HE1 HIS A 70 88.818 -13.233 -0.042 1.00 0.00 H new ATOM 0 HE2 HIS A 70 88.029 -15.154 1.454 1.00 0.00 H new ATOM 1016 N GLN A 71 83.600 -13.436 -1.074 1.00 0.00 N ATOM 1017 CA GLN A 71 83.352 -14.785 -1.592 1.00 0.00 C ATOM 1018 C GLN A 71 81.853 -15.061 -1.721 1.00 0.00 C ATOM 1019 O GLN A 71 81.404 -16.178 -1.463 1.00 0.00 O ATOM 1020 CB GLN A 71 83.988 -15.841 -0.665 1.00 0.00 C ATOM 1021 CG GLN A 71 84.261 -17.135 -1.436 1.00 0.00 C ATOM 1022 CD GLN A 71 84.879 -18.164 -0.495 1.00 0.00 C ATOM 1023 OE1 GLN A 71 84.243 -18.576 0.476 1.00 0.00 O ATOM 1024 NE2 GLN A 71 86.089 -18.599 -0.716 1.00 0.00 N ATOM 0 H GLN A 71 83.795 -12.740 -1.794 1.00 0.00 H new ATOM 0 HA GLN A 71 83.805 -14.848 -2.581 1.00 0.00 H new ATOM 0 HB2 GLN A 71 84.919 -15.455 -0.249 1.00 0.00 H new ATOM 0 HB3 GLN A 71 83.323 -16.044 0.175 1.00 0.00 H new ATOM 0 HG2 GLN A 71 83.334 -17.522 -1.858 1.00 0.00 H new ATOM 0 HG3 GLN A 71 84.934 -16.939 -2.271 1.00 0.00 H new ATOM 0 HE21 GLN A 71 86.615 -18.257 -1.520 1.00 0.00 H new ATOM 0 HE22 GLN A 71 86.509 -19.281 -0.084 1.00 0.00 H new ATOM 1033 N GLY A 72 81.078 -14.053 -2.129 1.00 0.00 N ATOM 1034 CA GLY A 72 79.634 -14.221 -2.295 1.00 0.00 C ATOM 1035 C GLY A 72 78.912 -14.227 -0.952 1.00 0.00 C ATOM 1036 O GLY A 72 77.681 -14.275 -0.898 1.00 0.00 O ATOM 0 H GLY A 72 81.424 -13.119 -2.349 1.00 0.00 H new ATOM 0 HA2 GLY A 72 79.242 -13.415 -2.916 1.00 0.00 H new ATOM 0 HA3 GLY A 72 79.434 -15.155 -2.821 1.00 0.00 H new ATOM 1040 N LYS A 73 79.681 -14.174 0.131 1.00 0.00 N ATOM 1041 CA LYS A 73 79.110 -14.172 1.481 1.00 0.00 C ATOM 1042 C LYS A 73 79.165 -12.777 2.075 1.00 0.00 C ATOM 1043 O LYS A 73 80.091 -12.019 1.820 1.00 0.00 O ATOM 1044 CB LYS A 73 79.900 -15.148 2.379 1.00 0.00 C ATOM 1045 CG LYS A 73 79.243 -16.535 2.369 1.00 0.00 C ATOM 1046 CD LYS A 73 78.106 -16.582 3.397 1.00 0.00 C ATOM 1047 CE LYS A 73 77.466 -17.968 3.385 1.00 0.00 C ATOM 1048 NZ LYS A 73 76.383 -18.020 4.408 1.00 0.00 N1+ ATOM 0 H LYS A 73 80.700 -14.132 0.104 1.00 0.00 H new ATOM 0 HA LYS A 73 78.069 -14.489 1.423 1.00 0.00 H new ATOM 0 HB2 LYS A 73 80.929 -15.223 2.028 1.00 0.00 H new ATOM 0 HB3 LYS A 73 79.939 -14.764 3.398 1.00 0.00 H new ATOM 0 HG2 LYS A 73 78.855 -16.756 1.375 1.00 0.00 H new ATOM 0 HG3 LYS A 73 79.985 -17.300 2.599 1.00 0.00 H new ATOM 0 HD2 LYS A 73 78.491 -16.356 4.391 1.00 0.00 H new ATOM 0 HD3 LYS A 73 77.359 -15.823 3.164 1.00 0.00 H new ATOM 0 HE2 LYS A 73 77.059 -18.185 2.397 1.00 0.00 H new ATOM 0 HE3 LYS A 73 78.217 -18.730 3.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 75.945 -18.963 4.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 76.784 -17.830 5.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 75.663 -17.303 4.188 1.00 0.00 H new ATOM 1062 N GLU A 74 78.152 -12.446 2.866 1.00 0.00 N ATOM 1063 CA GLU A 74 78.081 -11.130 3.498 1.00 0.00 C ATOM 1064 C GLU A 74 78.597 -11.198 4.931 1.00 0.00 C ATOM 1065 O GLU A 74 78.145 -12.020 5.728 1.00 0.00 O ATOM 1066 CB GLU A 74 76.640 -10.618 3.478 1.00 0.00 C ATOM 1067 CG GLU A 74 76.585 -9.205 4.061 1.00 0.00 C ATOM 1068 CD GLU A 74 75.164 -8.661 3.964 1.00 0.00 C ATOM 1069 OE1 GLU A 74 74.268 -9.447 3.706 1.00 0.00 O ATOM 1070 OE2 GLU A 74 74.994 -7.469 4.146 1.00 0.00 O1- ATOM 0 H GLU A 74 77.372 -13.065 3.086 1.00 0.00 H new ATOM 0 HA GLU A 74 78.710 -10.438 2.938 1.00 0.00 H new ATOM 0 HB2 GLU A 74 76.259 -10.615 2.457 1.00 0.00 H new ATOM 0 HB3 GLU A 74 75.999 -11.285 4.055 1.00 0.00 H new ATOM 0 HG2 GLU A 74 76.909 -9.218 5.102 1.00 0.00 H new ATOM 0 HG3 GLU A 74 77.272 -8.552 3.522 1.00 0.00 H new ATOM 1077 N TYR A 75 79.545 -10.320 5.247 1.00 0.00 N ATOM 1078 CA TYR A 75 80.136 -10.263 6.583 1.00 0.00 C ATOM 1079 C TYR A 75 79.799 -8.944 7.246 1.00 0.00 C ATOM 1080 O TYR A 75 79.146 -8.091 6.647 1.00 0.00 O ATOM 1081 CB TYR A 75 81.646 -10.395 6.487 1.00 0.00 C ATOM 1082 CG TYR A 75 81.972 -11.673 5.770 1.00 0.00 C ATOM 1083 CD1 TYR A 75 81.830 -11.734 4.385 1.00 0.00 C ATOM 1084 CD2 TYR A 75 82.414 -12.793 6.482 1.00 0.00 C ATOM 1085 CE1 TYR A 75 82.128 -12.912 3.704 1.00 0.00 C ATOM 1086 CE2 TYR A 75 82.713 -13.975 5.801 1.00 0.00 C ATOM 1087 CZ TYR A 75 82.571 -14.034 4.410 1.00 0.00 C ATOM 1088 OH TYR A 75 82.870 -15.199 3.735 1.00 0.00 O ATOM 0 H TYR A 75 79.923 -9.634 4.593 1.00 0.00 H new ATOM 0 HA TYR A 75 79.732 -11.083 7.176 1.00 0.00 H new ATOM 0 HB2 TYR A 75 82.067 -9.544 5.952 1.00 0.00 H new ATOM 0 HB3 TYR A 75 82.089 -10.396 7.483 1.00 0.00 H new ATOM 0 HD1 TYR A 75 81.489 -10.867 3.839 1.00 0.00 H new ATOM 0 HD2 TYR A 75 82.524 -12.744 7.555 1.00 0.00 H new ATOM 0 HE1 TYR A 75 82.017 -12.958 2.631 1.00 0.00 H new ATOM 0 HE2 TYR A 75 83.053 -14.842 6.347 1.00 0.00 H new ATOM 0 HH TYR A 75 83.061 -14.993 2.796 1.00 0.00 H new ATOM 1098 N ALA A 76 80.232 -8.790 8.493 1.00 0.00 N ATOM 1099 CA ALA A 76 79.955 -7.580 9.260 1.00 0.00 C ATOM 1100 C ALA A 76 81.248 -6.835 9.615 1.00 0.00 C ATOM 1101 O ALA A 76 82.342 -7.375 9.441 1.00 0.00 O ATOM 1102 CB ALA A 76 79.224 -7.992 10.542 1.00 0.00 C ATOM 0 H ALA A 76 80.778 -9.490 8.995 1.00 0.00 H new ATOM 0 HA ALA A 76 79.343 -6.905 8.662 1.00 0.00 H new ATOM 0 HB1 ALA A 76 79.004 -7.105 11.136 1.00 0.00 H new ATOM 0 HB2 ALA A 76 78.293 -8.496 10.284 1.00 0.00 H new ATOM 0 HB3 ALA A 76 79.855 -8.668 11.119 1.00 0.00 H new ATOM 1108 N PRO A 77 81.152 -5.625 10.133 1.00 0.00 N ATOM 1109 CA PRO A 77 82.358 -4.840 10.540 1.00 0.00 C ATOM 1110 C PRO A 77 83.120 -5.537 11.675 1.00 0.00 C ATOM 1111 O PRO A 77 82.510 -6.047 12.615 1.00 0.00 O ATOM 1112 CB PRO A 77 81.786 -3.482 11.010 1.00 0.00 C ATOM 1113 CG PRO A 77 80.399 -3.421 10.453 1.00 0.00 C ATOM 1114 CD PRO A 77 79.910 -4.864 10.391 1.00 0.00 C ATOM 0 HA PRO A 77 83.075 -4.733 9.726 1.00 0.00 H new ATOM 0 HB2 PRO A 77 81.776 -3.415 12.098 1.00 0.00 H new ATOM 0 HB3 PRO A 77 82.393 -2.653 10.646 1.00 0.00 H new ATOM 0 HG2 PRO A 77 79.750 -2.816 11.086 1.00 0.00 H new ATOM 0 HG3 PRO A 77 80.395 -2.964 9.463 1.00 0.00 H new ATOM 0 HD2 PRO A 77 79.436 -5.170 11.323 1.00 0.00 H new ATOM 0 HD3 PRO A 77 79.176 -5.008 9.598 1.00 0.00 H new ATOM 1122 N GLY A 78 84.448 -5.546 11.593 1.00 0.00 N ATOM 1123 CA GLY A 78 85.262 -6.174 12.634 1.00 0.00 C ATOM 1124 C GLY A 78 85.297 -7.688 12.466 1.00 0.00 C ATOM 1125 O GLY A 78 85.947 -8.392 13.240 1.00 0.00 O ATOM 0 H GLY A 78 84.980 -5.132 10.827 1.00 0.00 H new ATOM 0 HA2 GLY A 78 86.277 -5.777 12.595 1.00 0.00 H new ATOM 0 HA3 GLY A 78 84.859 -5.923 13.615 1.00 0.00 H new ATOM 1129 N GLU A 79 84.589 -8.181 11.456 1.00 0.00 N ATOM 1130 CA GLU A 79 84.540 -9.622 11.198 1.00 0.00 C ATOM 1131 C GLU A 79 85.774 -10.027 10.404 1.00 0.00 C ATOM 1132 O GLU A 79 86.110 -9.400 9.405 1.00 0.00 O ATOM 1133 CB GLU A 79 83.255 -9.976 10.423 1.00 0.00 C ATOM 1134 CG GLU A 79 82.892 -11.445 10.669 1.00 0.00 C ATOM 1135 CD GLU A 79 81.644 -11.838 9.884 1.00 0.00 C ATOM 1136 OE1 GLU A 79 80.927 -10.953 9.461 1.00 0.00 O ATOM 1137 OE2 GLU A 79 81.426 -13.028 9.715 1.00 0.00 O1- ATOM 0 H GLU A 79 84.045 -7.614 10.806 1.00 0.00 H new ATOM 0 HA GLU A 79 84.528 -10.166 12.143 1.00 0.00 H new ATOM 0 HB2 GLU A 79 82.437 -9.331 10.742 1.00 0.00 H new ATOM 0 HB3 GLU A 79 83.402 -9.801 9.357 1.00 0.00 H new ATOM 0 HG2 GLU A 79 83.726 -12.083 10.377 1.00 0.00 H new ATOM 0 HG3 GLU A 79 82.723 -11.608 11.733 1.00 0.00 H new ATOM 1144 N THR A 80 86.476 -11.051 10.897 1.00 0.00 N ATOM 1145 CA THR A 80 87.726 -11.508 10.276 1.00 0.00 C ATOM 1146 C THR A 80 87.534 -12.788 9.502 1.00 0.00 C ATOM 1147 O THR A 80 86.760 -13.664 9.884 1.00 0.00 O ATOM 1148 CB THR A 80 88.788 -11.765 11.367 1.00 0.00 C ATOM 1149 OG1 THR A 80 88.865 -13.157 11.654 1.00 0.00 O ATOM 1150 CG2 THR A 80 88.408 -11.037 12.648 1.00 0.00 C ATOM 0 H THR A 80 86.201 -11.581 11.724 1.00 0.00 H new ATOM 0 HA THR A 80 88.049 -10.725 9.590 1.00 0.00 H new ATOM 0 HB THR A 80 89.749 -11.403 11.001 1.00 0.00 H new ATOM 0 HG1 THR A 80 89.542 -13.311 12.346 1.00 0.00 H new ATOM 0 HG21 THR A 80 89.163 -11.225 13.411 1.00 0.00 H new ATOM 0 HG22 THR A 80 88.347 -9.966 12.454 1.00 0.00 H new ATOM 0 HG23 THR A 80 87.441 -11.398 12.998 1.00 0.00 H new ATOM 1158 N VAL A 81 88.287 -12.879 8.418 1.00 0.00 N ATOM 1159 CA VAL A 81 88.264 -14.051 7.569 1.00 0.00 C ATOM 1160 C VAL A 81 89.680 -14.403 7.179 1.00 0.00 C ATOM 1161 O VAL A 81 90.559 -13.538 7.171 1.00 0.00 O ATOM 1162 CB VAL A 81 87.428 -13.785 6.320 1.00 0.00 C ATOM 1163 CG1 VAL A 81 86.016 -13.402 6.749 1.00 0.00 C ATOM 1164 CG2 VAL A 81 88.040 -12.631 5.513 1.00 0.00 C ATOM 0 H VAL A 81 88.925 -12.147 8.107 1.00 0.00 H new ATOM 0 HA VAL A 81 87.815 -14.883 8.112 1.00 0.00 H new ATOM 0 HB VAL A 81 87.406 -14.681 5.699 1.00 0.00 H new ATOM 0 HG11 VAL A 81 85.407 -13.209 5.866 1.00 0.00 H new ATOM 0 HG12 VAL A 81 85.576 -14.218 7.322 1.00 0.00 H new ATOM 0 HG13 VAL A 81 86.054 -12.505 7.367 1.00 0.00 H new ATOM 0 HG21 VAL A 81 87.437 -12.449 4.624 1.00 0.00 H new ATOM 0 HG22 VAL A 81 88.064 -11.730 6.126 1.00 0.00 H new ATOM 0 HG23 VAL A 81 89.055 -12.894 5.215 1.00 0.00 H new ATOM 1174 N LYS A 82 89.923 -15.672 6.869 1.00 0.00 N ATOM 1175 CA LYS A 82 91.253 -16.116 6.502 1.00 0.00 C ATOM 1176 C LYS A 82 91.357 -16.256 4.991 1.00 0.00 C ATOM 1177 O LYS A 82 90.512 -16.889 4.359 1.00 0.00 O ATOM 1178 CB LYS A 82 91.517 -17.475 7.147 1.00 0.00 C ATOM 1179 CG LYS A 82 92.996 -17.872 6.996 1.00 0.00 C ATOM 1180 CD LYS A 82 93.816 -17.300 8.158 1.00 0.00 C ATOM 1181 CE LYS A 82 95.297 -17.601 7.929 1.00 0.00 C ATOM 1182 NZ LYS A 82 95.515 -19.075 7.951 1.00 0.00 N1+ ATOM 0 H LYS A 82 89.215 -16.406 6.866 1.00 0.00 H new ATOM 0 HA LYS A 82 91.985 -15.385 6.846 1.00 0.00 H new ATOM 0 HB2 LYS A 82 91.251 -17.439 8.203 1.00 0.00 H new ATOM 0 HB3 LYS A 82 90.883 -18.232 6.684 1.00 0.00 H new ATOM 0 HG2 LYS A 82 93.089 -18.958 6.975 1.00 0.00 H new ATOM 0 HG3 LYS A 82 93.385 -17.500 6.048 1.00 0.00 H new ATOM 0 HD2 LYS A 82 93.659 -16.224 8.233 1.00 0.00 H new ATOM 0 HD3 LYS A 82 93.486 -17.737 9.101 1.00 0.00 H new ATOM 0 HE2 LYS A 82 95.619 -17.190 6.972 1.00 0.00 H new ATOM 0 HE3 LYS A 82 95.900 -17.122 8.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 96.529 -19.274 8.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 94.986 -19.492 8.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 95.182 -19.489 7.057 1.00 0.00 H new ATOM 1196 N ILE A 83 92.401 -15.670 4.417 1.00 0.00 N ATOM 1197 CA ILE A 83 92.616 -15.748 2.967 1.00 0.00 C ATOM 1198 C ILE A 83 94.037 -16.224 2.682 1.00 0.00 C ATOM 1199 O ILE A 83 94.999 -15.482 2.866 1.00 0.00 O ATOM 1200 CB ILE A 83 92.386 -14.370 2.333 1.00 0.00 C ATOM 1201 CG1 ILE A 83 90.968 -13.895 2.664 1.00 0.00 C ATOM 1202 CG2 ILE A 83 92.535 -14.468 0.814 1.00 0.00 C ATOM 1203 CD1 ILE A 83 90.784 -12.443 2.211 1.00 0.00 C ATOM 0 H ILE A 83 93.109 -15.139 4.923 1.00 0.00 H new ATOM 0 HA ILE A 83 91.910 -16.458 2.536 1.00 0.00 H new ATOM 0 HB ILE A 83 93.119 -13.665 2.726 1.00 0.00 H new ATOM 0 HG12 ILE A 83 90.237 -14.534 2.170 1.00 0.00 H new ATOM 0 HG13 ILE A 83 90.789 -13.976 3.736 1.00 0.00 H new ATOM 0 HG21 ILE A 83 92.371 -13.487 0.368 1.00 0.00 H new ATOM 0 HG22 ILE A 83 93.539 -14.815 0.568 1.00 0.00 H new ATOM 0 HG23 ILE A 83 91.802 -15.172 0.421 1.00 0.00 H new ATOM 0 HD11 ILE A 83 89.773 -12.113 2.450 1.00 0.00 H new ATOM 0 HD12 ILE A 83 91.505 -11.807 2.725 1.00 0.00 H new ATOM 0 HD13 ILE A 83 90.943 -12.375 1.135 1.00 0.00 H new ATOM 1215 N GLY A 84 94.166 -17.474 2.241 1.00 0.00 N ATOM 1216 CA GLY A 84 95.485 -18.026 1.952 1.00 0.00 C ATOM 1217 C GLY A 84 96.317 -18.124 3.229 1.00 0.00 C ATOM 1218 O GLY A 84 95.963 -18.851 4.156 1.00 0.00 O ATOM 0 H GLY A 84 93.388 -18.113 2.079 1.00 0.00 H new ATOM 0 HA2 GLY A 84 95.382 -19.013 1.502 1.00 0.00 H new ATOM 0 HA3 GLY A 84 95.998 -17.396 1.225 1.00 0.00 H new ATOM 1222 N CYS A 85 97.424 -17.384 3.275 1.00 0.00 N ATOM 1223 CA CYS A 85 98.300 -17.385 4.449 1.00 0.00 C ATOM 1224 C CYS A 85 98.099 -16.108 5.256 1.00 0.00 C ATOM 1225 O CYS A 85 98.789 -15.868 6.245 1.00 0.00 O ATOM 1226 CB CYS A 85 99.758 -17.493 4.023 1.00 0.00 C ATOM 1227 SG CYS A 85 100.108 -16.266 2.745 1.00 0.00 S ATOM 0 H CYS A 85 97.736 -16.778 2.516 1.00 0.00 H new ATOM 0 HA CYS A 85 98.045 -18.246 5.067 1.00 0.00 H new ATOM 0 HB2 CYS A 85 100.411 -17.335 4.881 1.00 0.00 H new ATOM 0 HB3 CYS A 85 99.964 -18.495 3.646 1.00 0.00 H new ATOM 0 HG CYS A 85 101.354 -16.358 2.384 1.00 0.00 H new ATOM 1232 N ASN A 86 97.144 -15.289 4.820 1.00 0.00 N ATOM 1233 CA ASN A 86 96.837 -14.025 5.495 1.00 0.00 C ATOM 1234 C ASN A 86 95.352 -13.946 5.838 1.00 0.00 C ATOM 1235 O ASN A 86 94.535 -14.710 5.327 1.00 0.00 O ATOM 1236 CB ASN A 86 97.222 -12.843 4.602 1.00 0.00 C ATOM 1237 CG ASN A 86 96.636 -13.021 3.208 1.00 0.00 C ATOM 1238 OD1 ASN A 86 95.423 -13.167 3.056 1.00 0.00 O ATOM 1239 ND2 ASN A 86 97.431 -13.017 2.175 1.00 0.00 N ATOM 0 H ASN A 86 96.567 -15.477 4.000 1.00 0.00 H new ATOM 0 HA ASN A 86 97.414 -13.982 6.419 1.00 0.00 H new ATOM 0 HB2 ASN A 86 96.859 -11.914 5.041 1.00 0.00 H new ATOM 0 HB3 ASN A 86 98.307 -12.763 4.540 1.00 0.00 H new ATOM 0 HD21 ASN A 86 97.049 -13.135 1.237 1.00 0.00 H new ATOM 0 HD22 ASN A 86 98.435 -12.896 2.305 1.00 0.00 H new ATOM 1246 N THR A 87 95.035 -13.001 6.721 1.00 0.00 N ATOM 1247 CA THR A 87 93.659 -12.774 7.179 1.00 0.00 C ATOM 1248 C THR A 87 93.236 -11.352 6.923 1.00 0.00 C ATOM 1249 O THR A 87 94.057 -10.448 6.882 1.00 0.00 O ATOM 1250 CB THR A 87 93.540 -13.088 8.671 1.00 0.00 C ATOM 1251 OG1 THR A 87 92.221 -13.529 8.960 1.00 0.00 O ATOM 1252 CG2 THR A 87 93.861 -11.859 9.540 1.00 0.00 C ATOM 0 H THR A 87 95.719 -12.371 7.140 1.00 0.00 H new ATOM 0 HA THR A 87 93.001 -13.438 6.618 1.00 0.00 H new ATOM 0 HB THR A 87 94.263 -13.869 8.905 1.00 0.00 H new ATOM 0 HG1 THR A 87 91.605 -13.188 8.278 1.00 0.00 H new ATOM 0 HG21 THR A 87 93.765 -12.123 10.593 1.00 0.00 H new ATOM 0 HG22 THR A 87 94.880 -11.528 9.340 1.00 0.00 H new ATOM 0 HG23 THR A 87 93.165 -11.054 9.303 1.00 0.00 H new ATOM 1260 N CYS A 88 91.930 -11.182 6.744 1.00 0.00 N ATOM 1261 CA CYS A 88 91.365 -9.865 6.460 1.00 0.00 C ATOM 1262 C CYS A 88 90.159 -9.587 7.332 1.00 0.00 C ATOM 1263 O CYS A 88 89.440 -10.500 7.732 1.00 0.00 O ATOM 1264 CB CYS A 88 90.988 -9.791 4.958 1.00 0.00 C ATOM 1265 SG CYS A 88 91.812 -8.391 4.160 1.00 0.00 S ATOM 0 H CYS A 88 91.244 -11.936 6.790 1.00 0.00 H new ATOM 0 HA CYS A 88 92.109 -9.101 6.686 1.00 0.00 H new ATOM 0 HB2 CYS A 88 91.272 -10.718 4.461 1.00 0.00 H new ATOM 0 HB3 CYS A 88 89.908 -9.691 4.854 1.00 0.00 H new ATOM 1270 N VAL A 89 89.949 -8.301 7.615 1.00 0.00 N ATOM 1271 CA VAL A 89 88.830 -7.866 8.437 1.00 0.00 C ATOM 1272 C VAL A 89 88.089 -6.709 7.765 1.00 0.00 C ATOM 1273 O VAL A 89 88.700 -5.817 7.174 1.00 0.00 O ATOM 1274 CB VAL A 89 89.337 -7.441 9.823 1.00 0.00 C ATOM 1275 CG1 VAL A 89 89.917 -6.033 9.774 1.00 0.00 C ATOM 1276 CG2 VAL A 89 88.192 -7.460 10.825 1.00 0.00 C ATOM 0 H VAL A 89 90.545 -7.543 7.283 1.00 0.00 H new ATOM 0 HA VAL A 89 88.134 -8.697 8.552 1.00 0.00 H new ATOM 0 HB VAL A 89 90.113 -8.143 10.128 1.00 0.00 H new ATOM 0 HG11 VAL A 89 90.271 -5.750 10.766 1.00 0.00 H new ATOM 0 HG12 VAL A 89 90.749 -6.007 9.071 1.00 0.00 H new ATOM 0 HG13 VAL A 89 89.146 -5.333 9.451 1.00 0.00 H new ATOM 0 HG21 VAL A 89 88.561 -7.157 11.805 1.00 0.00 H new ATOM 0 HG22 VAL A 89 87.414 -6.769 10.501 1.00 0.00 H new ATOM 0 HG23 VAL A 89 87.780 -8.467 10.888 1.00 0.00 H new ATOM 1286 N CYS A 90 86.767 -6.735 7.873 1.00 0.00 N ATOM 1287 CA CYS A 90 85.917 -5.698 7.295 1.00 0.00 C ATOM 1288 C CYS A 90 86.056 -4.400 8.064 1.00 0.00 C ATOM 1289 O CYS A 90 85.605 -4.281 9.202 1.00 0.00 O ATOM 1290 CB CYS A 90 84.469 -6.163 7.355 1.00 0.00 C ATOM 1291 SG CYS A 90 83.369 -4.804 6.896 1.00 0.00 S ATOM 0 H CYS A 90 86.255 -7.470 8.360 1.00 0.00 H new ATOM 0 HA CYS A 90 86.221 -5.524 6.263 1.00 0.00 H new ATOM 0 HB2 CYS A 90 84.320 -7.007 6.681 1.00 0.00 H new ATOM 0 HB3 CYS A 90 84.231 -6.512 8.360 1.00 0.00 H new ATOM 1296 N ARG A 91 86.676 -3.426 7.416 1.00 0.00 N ATOM 1297 CA ARG A 91 86.882 -2.113 8.007 1.00 0.00 C ATOM 1298 C ARG A 91 86.681 -1.036 6.952 1.00 0.00 C ATOM 1299 O ARG A 91 87.386 -0.999 5.943 1.00 0.00 O ATOM 1300 CB ARG A 91 88.311 -2.028 8.574 1.00 0.00 C ATOM 1301 CG ARG A 91 88.371 -2.651 9.982 1.00 0.00 C ATOM 1302 CD ARG A 91 87.944 -1.620 11.036 1.00 0.00 C ATOM 1303 NE ARG A 91 88.102 -2.170 12.380 1.00 0.00 N ATOM 1304 CZ ARG A 91 87.340 -1.759 13.394 1.00 0.00 C ATOM 1305 NH1 ARG A 91 86.430 -0.842 13.201 1.00 0.00 N ATOM 1306 NH2 ARG A 91 87.503 -2.271 14.583 1.00 0.00 N1+ ATOM 0 H ARG A 91 87.049 -3.522 6.471 1.00 0.00 H new ATOM 0 HA ARG A 91 86.163 -1.960 8.811 1.00 0.00 H new ATOM 0 HB2 ARG A 91 89.003 -2.547 7.911 1.00 0.00 H new ATOM 0 HB3 ARG A 91 88.630 -0.987 8.617 1.00 0.00 H new ATOM 0 HG2 ARG A 91 87.718 -3.523 10.030 1.00 0.00 H new ATOM 0 HG3 ARG A 91 89.383 -2.998 10.191 1.00 0.00 H new ATOM 0 HD2 ARG A 91 88.544 -0.716 10.933 1.00 0.00 H new ATOM 0 HD3 ARG A 91 86.905 -1.333 10.873 1.00 0.00 H new ATOM 0 HE ARG A 91 88.811 -2.884 12.546 1.00 0.00 H new ATOM 0 HH11 ARG A 91 86.301 -0.439 12.273 1.00 0.00 H new ATOM 0 HH12 ARG A 91 85.848 -0.529 13.978 1.00 0.00 H new ATOM 0 HH21 ARG A 91 88.214 -2.986 14.737 1.00 0.00 H new ATOM 0 HH22 ARG A 91 86.920 -1.956 15.358 1.00 0.00 H new ATOM 1320 N ASP A 92 85.705 -0.175 7.193 1.00 0.00 N ATOM 1321 CA ASP A 92 85.395 0.893 6.258 1.00 0.00 C ATOM 1322 C ASP A 92 84.913 0.314 4.935 1.00 0.00 C ATOM 1323 O ASP A 92 85.400 0.681 3.868 1.00 0.00 O ATOM 1324 CB ASP A 92 86.620 1.778 6.027 1.00 0.00 C ATOM 1325 CG ASP A 92 86.196 3.105 5.403 1.00 0.00 C ATOM 1326 OD1 ASP A 92 85.026 3.241 5.085 1.00 0.00 O ATOM 1327 OD2 ASP A 92 87.048 3.964 5.254 1.00 0.00 O1- ATOM 0 H ASP A 92 85.116 -0.195 8.026 1.00 0.00 H new ATOM 0 HA ASP A 92 84.600 1.504 6.687 1.00 0.00 H new ATOM 0 HB2 ASP A 92 87.132 1.958 6.972 1.00 0.00 H new ATOM 0 HB3 ASP A 92 87.328 1.269 5.373 1.00 0.00 H new ATOM 1332 N ARG A 93 83.943 -0.592 5.019 1.00 0.00 N ATOM 1333 CA ARG A 93 83.385 -1.217 3.825 1.00 0.00 C ATOM 1334 C ARG A 93 84.470 -1.873 2.987 1.00 0.00 C ATOM 1335 O ARG A 93 84.220 -2.287 1.852 1.00 0.00 O ATOM 1336 CB ARG A 93 82.656 -0.174 2.975 1.00 0.00 C ATOM 1337 CG ARG A 93 81.355 0.233 3.663 1.00 0.00 C ATOM 1338 CD ARG A 93 80.680 1.337 2.848 1.00 0.00 C ATOM 1339 NE ARG A 93 81.458 2.569 2.929 1.00 0.00 N ATOM 1340 CZ ARG A 93 81.309 3.539 2.034 1.00 0.00 C ATOM 1341 NH1 ARG A 93 80.461 3.395 1.053 1.00 0.00 N ATOM 1342 NH2 ARG A 93 82.013 4.633 2.133 1.00 0.00 N1+ ATOM 0 H ARG A 93 83.529 -0.908 5.896 1.00 0.00 H new ATOM 0 HA ARG A 93 82.683 -1.985 4.151 1.00 0.00 H new ATOM 0 HB2 ARG A 93 83.291 0.700 2.831 1.00 0.00 H new ATOM 0 HB3 ARG A 93 82.444 -0.581 1.986 1.00 0.00 H new ATOM 0 HG2 ARG A 93 80.692 -0.627 3.752 1.00 0.00 H new ATOM 0 HG3 ARG A 93 81.559 0.584 4.675 1.00 0.00 H new ATOM 0 HD2 ARG A 93 80.586 1.025 1.808 1.00 0.00 H new ATOM 0 HD3 ARG A 93 79.671 1.510 3.222 1.00 0.00 H new ATOM 0 HE ARG A 93 82.129 2.688 3.688 1.00 0.00 H new ATOM 0 HH11 ARG A 93 79.913 2.538 0.974 1.00 0.00 H new ATOM 0 HH12 ARG A 93 80.346 4.139 0.365 1.00 0.00 H new ATOM 0 HH21 ARG A 93 82.678 4.744 2.898 1.00 0.00 H new ATOM 0 HH22 ARG A 93 81.898 5.377 1.445 1.00 0.00 H new ATOM 1356 N LYS A 94 85.680 -1.955 3.526 1.00 0.00 N ATOM 1357 CA LYS A 94 86.800 -2.549 2.810 1.00 0.00 C ATOM 1358 C LYS A 94 87.470 -3.573 3.708 1.00 0.00 C ATOM 1359 O LYS A 94 87.376 -3.499 4.931 1.00 0.00 O ATOM 1360 CB LYS A 94 87.796 -1.452 2.425 1.00 0.00 C ATOM 1361 CG LYS A 94 88.932 -2.051 1.597 1.00 0.00 C ATOM 1362 CD LYS A 94 89.873 -0.939 1.129 1.00 0.00 C ATOM 1363 CE LYS A 94 90.994 -1.551 0.290 1.00 0.00 C ATOM 1364 NZ LYS A 94 90.416 -2.166 -0.940 1.00 0.00 N1+ ATOM 0 H LYS A 94 85.910 -1.616 4.460 1.00 0.00 H new ATOM 0 HA LYS A 94 86.448 -3.040 1.903 1.00 0.00 H new ATOM 0 HB2 LYS A 94 87.290 -0.673 1.855 1.00 0.00 H new ATOM 0 HB3 LYS A 94 88.197 -0.981 3.322 1.00 0.00 H new ATOM 0 HG2 LYS A 94 89.483 -2.780 2.192 1.00 0.00 H new ATOM 0 HG3 LYS A 94 88.526 -2.583 0.737 1.00 0.00 H new ATOM 0 HD2 LYS A 94 89.323 -0.204 0.542 1.00 0.00 H new ATOM 0 HD3 LYS A 94 90.290 -0.414 1.988 1.00 0.00 H new ATOM 0 HE2 LYS A 94 91.720 -0.784 0.019 1.00 0.00 H new ATOM 0 HE3 LYS A 94 91.527 -2.304 0.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 91.158 -2.260 -1.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 90.034 -3.106 -0.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 89.652 -1.561 -1.304 1.00 0.00 H new ATOM 1378 N TRP A 95 88.152 -4.529 3.098 1.00 0.00 N ATOM 1379 CA TRP A 95 88.844 -5.567 3.840 1.00 0.00 C ATOM 1380 C TRP A 95 90.300 -5.164 4.041 1.00 0.00 C ATOM 1381 O TRP A 95 90.962 -4.716 3.104 1.00 0.00 O ATOM 1382 CB TRP A 95 88.751 -6.862 3.046 1.00 0.00 C ATOM 1383 CG TRP A 95 87.362 -7.406 3.117 1.00 0.00 C ATOM 1384 CD1 TRP A 95 86.417 -7.259 2.160 1.00 0.00 C ATOM 1385 CD2 TRP A 95 86.752 -8.196 4.177 1.00 0.00 C ATOM 1386 NE1 TRP A 95 85.269 -7.918 2.560 1.00 0.00 N ATOM 1387 CE2 TRP A 95 85.430 -8.516 3.794 1.00 0.00 C ATOM 1388 CE3 TRP A 95 87.214 -8.666 5.419 1.00 0.00 C ATOM 1389 CZ2 TRP A 95 84.598 -9.280 4.605 1.00 0.00 C ATOM 1390 CZ3 TRP A 95 86.376 -9.437 6.242 1.00 0.00 C ATOM 1391 CH2 TRP A 95 85.074 -9.747 5.834 1.00 0.00 C ATOM 0 H TRP A 95 88.240 -4.606 2.085 1.00 0.00 H new ATOM 0 HA TRP A 95 88.390 -5.707 4.821 1.00 0.00 H new ATOM 0 HB2 TRP A 95 89.027 -6.682 2.007 1.00 0.00 H new ATOM 0 HB3 TRP A 95 89.457 -7.592 3.441 1.00 0.00 H new ATOM 0 HD1 TRP A 95 86.539 -6.716 1.235 1.00 0.00 H new ATOM 0 HE1 TRP A 95 84.410 -7.957 2.012 1.00 0.00 H new ATOM 0 HE3 TRP A 95 88.218 -8.433 5.742 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 83.592 -9.511 4.288 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 86.739 -9.792 7.195 1.00 0.00 H new ATOM 0 HH2 TRP A 95 84.437 -10.346 6.468 1.00 0.00 H new ATOM 1402 N ASN A 96 90.798 -5.334 5.263 1.00 0.00 N ATOM 1403 CA ASN A 96 92.193 -4.996 5.582 1.00 0.00 C ATOM 1404 C ASN A 96 92.967 -6.269 5.867 1.00 0.00 C ATOM 1405 O ASN A 96 92.805 -6.889 6.920 1.00 0.00 O ATOM 1406 CB ASN A 96 92.255 -4.069 6.792 1.00 0.00 C ATOM 1407 CG ASN A 96 91.788 -2.669 6.412 1.00 0.00 C ATOM 1408 OD1 ASN A 96 91.772 -2.315 5.233 1.00 0.00 O ATOM 1409 ND2 ASN A 96 91.402 -1.847 7.350 1.00 0.00 N ATOM 0 H ASN A 96 90.263 -5.702 6.050 1.00 0.00 H new ATOM 0 HA ASN A 96 92.637 -4.481 4.730 1.00 0.00 H new ATOM 0 HB2 ASN A 96 91.629 -4.463 7.593 1.00 0.00 H new ATOM 0 HB3 ASN A 96 93.275 -4.028 7.175 1.00 0.00 H new ATOM 0 HD21 ASN A 96 91.086 -0.908 7.107 1.00 0.00 H new ATOM 0 HD22 ASN A 96 91.417 -2.144 8.326 1.00 0.00 H new ATOM 1416 N CYS A 97 93.787 -6.680 4.904 1.00 0.00 N ATOM 1417 CA CYS A 97 94.552 -7.911 5.042 1.00 0.00 C ATOM 1418 C CYS A 97 95.857 -7.690 5.743 1.00 0.00 C ATOM 1419 O CYS A 97 96.589 -6.740 5.470 1.00 0.00 O ATOM 1420 CB CYS A 97 94.798 -8.548 3.673 1.00 0.00 C ATOM 1421 SG CYS A 97 93.250 -9.228 3.017 1.00 0.00 S ATOM 0 H CYS A 97 93.937 -6.182 4.027 1.00 0.00 H new ATOM 0 HA CYS A 97 93.957 -8.588 5.655 1.00 0.00 H new ATOM 0 HB2 CYS A 97 95.199 -7.805 2.984 1.00 0.00 H new ATOM 0 HB3 CYS A 97 95.544 -9.338 3.759 1.00 0.00 H new ATOM 1426 N THR A 98 96.155 -8.628 6.627 1.00 0.00 N ATOM 1427 CA THR A 98 97.393 -8.609 7.376 1.00 0.00 C ATOM 1428 C THR A 98 98.570 -8.689 6.418 1.00 0.00 C ATOM 1429 O THR A 98 99.541 -7.940 6.530 1.00 0.00 O ATOM 1430 CB THR A 98 97.372 -9.771 8.378 1.00 0.00 C ATOM 1431 OG1 THR A 98 96.563 -9.419 9.494 1.00 0.00 O ATOM 1432 CG2 THR A 98 98.779 -10.103 8.858 1.00 0.00 C ATOM 0 H THR A 98 95.547 -9.418 6.842 1.00 0.00 H new ATOM 0 HA THR A 98 97.500 -7.679 7.935 1.00 0.00 H new ATOM 0 HB THR A 98 96.961 -10.649 7.880 1.00 0.00 H new ATOM 0 HG1 THR A 98 96.547 -10.161 10.134 1.00 0.00 H new ATOM 0 HG21 THR A 98 98.736 -10.930 9.567 1.00 0.00 H new ATOM 0 HG22 THR A 98 99.396 -10.387 8.006 1.00 0.00 H new ATOM 0 HG23 THR A 98 99.213 -9.230 9.345 1.00 0.00 H new ATOM 1440 N ASP A 99 98.454 -9.577 5.466 1.00 0.00 N ATOM 1441 CA ASP A 99 99.485 -9.751 4.448 1.00 0.00 C ATOM 1442 C ASP A 99 100.864 -10.018 5.064 1.00 0.00 C ATOM 1443 O ASP A 99 101.893 -9.686 4.469 1.00 0.00 O ATOM 1444 CB ASP A 99 99.546 -8.503 3.555 1.00 0.00 C ATOM 1445 CG ASP A 99 100.320 -8.814 2.283 1.00 0.00 C ATOM 1446 OD1 ASP A 99 100.898 -9.885 2.213 1.00 0.00 O ATOM 1447 OD2 ASP A 99 100.325 -7.977 1.392 1.00 0.00 O1- ATOM 0 H ASP A 99 97.653 -10.201 5.365 1.00 0.00 H new ATOM 0 HA ASP A 99 99.218 -10.623 3.852 1.00 0.00 H new ATOM 0 HB2 ASP A 99 98.537 -8.174 3.306 1.00 0.00 H new ATOM 0 HB3 ASP A 99 100.025 -7.684 4.092 1.00 0.00 H new ATOM 1452 N HIS A 100 100.873 -10.638 6.237 1.00 0.00 N ATOM 1453 CA HIS A 100 102.130 -10.977 6.917 1.00 0.00 C ATOM 1454 C HIS A 100 102.849 -12.098 6.175 1.00 0.00 C ATOM 1455 O HIS A 100 102.301 -12.684 5.241 1.00 0.00 O ATOM 1456 CB HIS A 100 101.885 -11.429 8.362 1.00 0.00 C ATOM 1457 CG HIS A 100 101.042 -12.679 8.388 1.00 0.00 C ATOM 1458 ND1 HIS A 100 101.167 -13.627 9.393 1.00 0.00 N ATOM 1459 CD2 HIS A 100 100.067 -13.159 7.546 1.00 0.00 C ATOM 1460 CE1 HIS A 100 100.294 -14.616 9.133 1.00 0.00 C ATOM 1461 NE2 HIS A 100 99.597 -14.380 8.019 1.00 0.00 N ATOM 0 H HIS A 100 100.031 -10.918 6.741 1.00 0.00 H new ATOM 0 HA HIS A 100 102.743 -10.076 6.925 1.00 0.00 H new ATOM 0 HB2 HIS A 100 102.838 -11.615 8.858 1.00 0.00 H new ATOM 0 HB3 HIS A 100 101.386 -10.635 8.918 1.00 0.00 H new ATOM 0 HD2 HIS A 100 99.718 -12.663 6.652 1.00 0.00 H new ATOM 0 HE1 HIS A 100 100.172 -15.494 9.750 1.00 0.00 H new ATOM 0 HE2 HIS A 100 98.875 -14.969 7.604 1.00 0.00 H new ATOM 1469 N VAL A 101 104.079 -12.391 6.596 1.00 0.00 N ATOM 1470 CA VAL A 101 104.874 -13.448 5.968 1.00 0.00 C ATOM 1471 C VAL A 101 103.990 -14.638 5.591 1.00 0.00 C ATOM 1472 O VAL A 101 103.269 -15.179 6.429 1.00 0.00 O ATOM 1473 CB VAL A 101 105.969 -13.922 6.933 1.00 0.00 C ATOM 1474 CG1 VAL A 101 107.057 -14.670 6.161 1.00 0.00 C ATOM 1475 CG2 VAL A 101 106.585 -12.712 7.640 1.00 0.00 C ATOM 0 H VAL A 101 104.546 -11.913 7.367 1.00 0.00 H new ATOM 0 HA VAL A 101 105.328 -13.041 5.064 1.00 0.00 H new ATOM 0 HB VAL A 101 105.529 -14.593 7.671 1.00 0.00 H new ATOM 0 HG11 VAL A 101 107.830 -15.003 6.853 1.00 0.00 H new ATOM 0 HG12 VAL A 101 106.620 -15.535 5.662 1.00 0.00 H new ATOM 0 HG13 VAL A 101 107.497 -14.006 5.417 1.00 0.00 H new ATOM 0 HG21 VAL A 101 107.363 -13.048 8.326 1.00 0.00 H new ATOM 0 HG22 VAL A 101 107.019 -12.040 6.900 1.00 0.00 H new ATOM 0 HG23 VAL A 101 105.812 -12.185 8.199 1.00 0.00 H new