USER MOD reduce.3.24.130724 H: found=0, std=0, add=500, rem=0, adj=15 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 -106:sc= -0.958 (180deg=-3.35!) USER MOD Single : A 12 LYS NZ :NH3+ -163:sc= -0.0151 (180deg=-0.312) USER MOD Single : A 29 LYS NZ :NH3+ 179:sc= -3.59! (180deg=-3.61!) USER MOD Single : A 30 THR OG1 : rot 120:sc= 0.19 USER MOD Single : A 32 GLN : amide:sc= -0.135 K(o=-0.13,f=-1.9!) USER MOD Single : A 33 ASN : amide:sc= -0.708 K(o=-0.71,f=-2.6!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 41:sc= 0.845 USER MOD Single : A 53 MET CE :methyl -174:sc= -1.71 (180deg=-1.75) USER MOD Single : A 56 HIS : no HD1:sc= -2.51 X(o=-2.5,f=-2.6) USER MOD Single : A 58 ASN : amide:sc= -3.25! K(o=-3.3!,f=-1.2) USER MOD Single : A 70 HIS : no HE2:sc= -1.56 K(o=-1.6,f=-2.4!) 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 27:sc= 0.598 USER MOD Single : A 80 THR OG1 : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ -157:sc= -0.09 (180deg=-0.628) USER MOD Single : A 85 CYS SG : rot 180:sc= 0 USER MOD Single : A 86 ASN : amide:sc= -1.84 K(o=-1.8,f=-0.87) USER MOD Single : A 87 THR OG1 : rot -14:sc= 0.838 USER MOD Single : A 94 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 96 ASN : amide:sc= -1.08 K(o=-1.1,f=-0.32) USER MOD Single : A 98 THR OG1 : rot 180:sc= 0 USER MOD Single : A 100 HIS : no HE2:sc= -2.43! C(o=-2.4!,f=-8.7!) USER MOD ----------------------------------------------------------------- ATOM 117 N MET A 10 61.498 5.473 4.270 1.00 0.00 N ATOM 118 CA MET A 10 62.037 6.374 5.285 1.00 0.00 C ATOM 119 C MET A 10 62.074 7.798 4.740 1.00 0.00 C ATOM 120 O MET A 10 61.503 8.709 5.336 1.00 0.00 O ATOM 121 CB MET A 10 63.454 5.930 5.681 1.00 0.00 C ATOM 122 CG MET A 10 63.377 4.724 6.627 1.00 0.00 C ATOM 123 SD MET A 10 62.458 3.371 5.843 1.00 0.00 S ATOM 124 CE MET A 10 63.536 3.135 4.409 1.00 0.00 C ATOM 0 HA MET A 10 61.397 6.343 6.167 1.00 0.00 H new ATOM 0 HB2 MET A 10 64.025 5.669 4.790 1.00 0.00 H new ATOM 0 HB3 MET A 10 63.980 6.752 6.167 1.00 0.00 H new ATOM 0 HG2 MET A 10 64.382 4.390 6.884 1.00 0.00 H new ATOM 0 HG3 MET A 10 62.889 5.013 7.558 1.00 0.00 H new ATOM 0 HE1 MET A 10 63.051 3.537 3.519 1.00 0.00 H new ATOM 0 HE2 MET A 10 64.480 3.655 4.574 1.00 0.00 H new ATOM 0 HE3 MET A 10 63.727 2.071 4.269 1.00 0.00 H new ATOM 134 N VAL A 11 62.746 7.985 3.594 1.00 0.00 N ATOM 135 CA VAL A 11 62.845 9.313 2.976 1.00 0.00 C ATOM 136 C VAL A 11 62.339 9.242 1.551 1.00 0.00 C ATOM 137 O VAL A 11 62.832 8.451 0.760 1.00 0.00 O ATOM 138 CB VAL A 11 64.306 9.778 2.977 1.00 0.00 C ATOM 139 CG1 VAL A 11 64.368 11.306 2.884 1.00 0.00 C ATOM 140 CG2 VAL A 11 64.970 9.305 4.265 1.00 0.00 C ATOM 0 H VAL A 11 63.223 7.242 3.083 1.00 0.00 H new ATOM 0 HA VAL A 11 62.242 10.022 3.544 1.00 0.00 H new ATOM 0 HB VAL A 11 64.829 9.357 2.118 1.00 0.00 H new ATOM 0 HG11 VAL A 11 65.409 11.629 2.885 1.00 0.00 H new ATOM 0 HG12 VAL A 11 63.888 11.634 1.962 1.00 0.00 H new ATOM 0 HG13 VAL A 11 63.851 11.744 3.738 1.00 0.00 H new ATOM 0 HG21 VAL A 11 66.011 9.629 4.278 1.00 0.00 H new ATOM 0 HG22 VAL A 11 64.446 9.730 5.121 1.00 0.00 H new ATOM 0 HG23 VAL A 11 64.928 8.217 4.317 1.00 0.00 H new ATOM 150 N LYS A 12 61.368 10.083 1.217 1.00 0.00 N ATOM 151 CA LYS A 12 60.813 10.101 -0.130 1.00 0.00 C ATOM 152 C LYS A 12 61.623 11.012 -1.035 1.00 0.00 C ATOM 153 O LYS A 12 61.946 12.146 -0.677 1.00 0.00 O ATOM 154 CB LYS A 12 59.361 10.575 -0.079 1.00 0.00 C ATOM 155 CG LYS A 12 58.702 10.391 -1.446 1.00 0.00 C ATOM 156 CD LYS A 12 57.212 10.718 -1.331 1.00 0.00 C ATOM 157 CE LYS A 12 56.529 10.492 -2.681 1.00 0.00 C ATOM 158 NZ LYS A 12 57.036 11.488 -3.666 1.00 0.00 N1+ ATOM 0 H LYS A 12 60.950 10.758 1.857 1.00 0.00 H new ATOM 0 HA LYS A 12 60.853 9.091 -0.537 1.00 0.00 H new ATOM 0 HB2 LYS A 12 58.813 10.013 0.677 1.00 0.00 H new ATOM 0 HB3 LYS A 12 59.322 11.624 0.214 1.00 0.00 H new ATOM 0 HG2 LYS A 12 59.174 11.042 -2.182 1.00 0.00 H new ATOM 0 HG3 LYS A 12 58.837 9.367 -1.794 1.00 0.00 H new ATOM 0 HD2 LYS A 12 56.750 10.090 -0.569 1.00 0.00 H new ATOM 0 HD3 LYS A 12 57.080 11.753 -1.015 1.00 0.00 H new ATOM 0 HE2 LYS A 12 56.726 9.480 -3.036 1.00 0.00 H new ATOM 0 HE3 LYS A 12 55.448 10.587 -2.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 56.389 11.533 -4.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 57.092 12.424 -3.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 57.982 11.203 -3.992 1.00 0.00 H new ATOM 400 N LYS A 29 71.249 4.954 -3.287 1.00 0.00 N ATOM 401 CA LYS A 29 72.429 5.144 -2.451 1.00 0.00 C ATOM 402 C LYS A 29 72.470 4.079 -1.378 1.00 0.00 C ATOM 403 O LYS A 29 71.896 4.247 -0.301 1.00 0.00 O ATOM 404 CB LYS A 29 72.409 6.514 -1.768 1.00 0.00 C ATOM 405 CG LYS A 29 73.757 6.805 -1.082 1.00 0.00 C ATOM 406 CD LYS A 29 73.539 7.744 0.121 1.00 0.00 C ATOM 407 CE LYS A 29 73.110 6.933 1.364 1.00 0.00 C ATOM 408 NZ LYS A 29 72.191 7.758 2.194 1.00 0.00 N1+ ATOM 0 HA LYS A 29 73.307 5.077 -3.094 1.00 0.00 H new ATOM 0 HB2 LYS A 29 72.196 7.289 -2.504 1.00 0.00 H new ATOM 0 HB3 LYS A 29 71.607 6.546 -1.031 1.00 0.00 H new ATOM 0 HG2 LYS A 29 74.215 5.873 -0.749 1.00 0.00 H new ATOM 0 HG3 LYS A 29 74.446 7.263 -1.792 1.00 0.00 H new ATOM 0 HD2 LYS A 29 74.457 8.291 0.335 1.00 0.00 H new ATOM 0 HD3 LYS A 29 72.776 8.484 -0.120 1.00 0.00 H new ATOM 0 HE2 LYS A 29 72.615 6.011 1.058 1.00 0.00 H new ATOM 0 HE3 LYS A 29 73.986 6.646 1.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 71.886 7.210 3.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 72.685 8.617 2.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 71.359 8.024 1.630 1.00 0.00 H new ATOM 422 N THR A 30 73.171 3.004 -1.653 1.00 0.00 N ATOM 423 CA THR A 30 73.312 1.938 -0.662 1.00 0.00 C ATOM 424 C THR A 30 74.744 1.465 -0.650 1.00 0.00 C ATOM 425 O THR A 30 75.464 1.621 -1.627 1.00 0.00 O ATOM 426 CB THR A 30 72.381 0.755 -0.952 1.00 0.00 C ATOM 427 OG1 THR A 30 73.061 -0.475 -0.746 1.00 0.00 O ATOM 428 CG2 THR A 30 71.843 0.837 -2.372 1.00 0.00 C ATOM 0 H THR A 30 73.650 2.836 -2.538 1.00 0.00 H new ATOM 0 HA THR A 30 73.033 2.342 0.311 1.00 0.00 H new ATOM 0 HB THR A 30 71.538 0.801 -0.262 1.00 0.00 H new ATOM 0 HG1 THR A 30 72.601 -0.990 -0.051 1.00 0.00 H new ATOM 0 HG21 THR A 30 71.184 -0.010 -2.561 1.00 0.00 H new ATOM 0 HG22 THR A 30 71.285 1.765 -2.497 1.00 0.00 H new ATOM 0 HG23 THR A 30 72.674 0.815 -3.078 1.00 0.00 H new ATOM 436 N CYS A 31 75.142 0.887 0.454 1.00 0.00 N ATOM 437 CA CYS A 31 76.500 0.400 0.587 1.00 0.00 C ATOM 438 C CYS A 31 76.927 -0.392 -0.641 1.00 0.00 C ATOM 439 O CYS A 31 78.118 -0.626 -0.852 1.00 0.00 O ATOM 440 CB CYS A 31 76.593 -0.465 1.832 1.00 0.00 C ATOM 441 SG CYS A 31 78.329 -0.695 2.268 1.00 0.00 S ATOM 0 H CYS A 31 74.552 0.740 1.273 1.00 0.00 H new ATOM 0 HA CYS A 31 77.174 1.252 0.676 1.00 0.00 H new ATOM 0 HB2 CYS A 31 76.058 0.006 2.657 1.00 0.00 H new ATOM 0 HB3 CYS A 31 76.119 -1.431 1.654 1.00 0.00 H new ATOM 446 N GLN A 32 75.962 -0.818 -1.448 1.00 0.00 N ATOM 447 CA GLN A 32 76.277 -1.594 -2.643 1.00 0.00 C ATOM 448 C GLN A 32 76.622 -0.697 -3.837 1.00 0.00 C ATOM 449 O GLN A 32 77.559 -0.982 -4.580 1.00 0.00 O ATOM 450 CB GLN A 32 75.101 -2.500 -3.000 1.00 0.00 C ATOM 451 CG GLN A 32 73.943 -1.637 -3.508 1.00 0.00 C ATOM 452 CD GLN A 32 72.651 -2.443 -3.542 1.00 0.00 C ATOM 453 OE1 GLN A 32 72.567 -3.513 -2.940 1.00 0.00 O ATOM 454 NE2 GLN A 32 71.629 -1.985 -4.214 1.00 0.00 N ATOM 0 H GLN A 32 74.968 -0.643 -1.301 1.00 0.00 H new ATOM 0 HA GLN A 32 77.156 -2.199 -2.419 1.00 0.00 H new ATOM 0 HB2 GLN A 32 75.398 -3.219 -3.764 1.00 0.00 H new ATOM 0 HB3 GLN A 32 74.789 -3.073 -2.127 1.00 0.00 H new ATOM 0 HG2 GLN A 32 73.819 -0.768 -2.862 1.00 0.00 H new ATOM 0 HG3 GLN A 32 74.171 -1.263 -4.506 1.00 0.00 H new ATOM 0 HE21 GLN A 32 71.702 -1.098 -4.712 1.00 0.00 H new ATOM 0 HE22 GLN A 32 70.758 -2.515 -4.241 1.00 0.00 H new ATOM 463 N ASN A 33 75.853 0.378 -4.022 1.00 0.00 N ATOM 464 CA ASN A 33 76.075 1.303 -5.140 1.00 0.00 C ATOM 465 C ASN A 33 76.624 2.634 -4.654 1.00 0.00 C ATOM 466 O ASN A 33 76.911 3.520 -5.456 1.00 0.00 O ATOM 467 CB ASN A 33 74.756 1.532 -5.868 1.00 0.00 C ATOM 468 CG ASN A 33 74.342 0.263 -6.607 1.00 0.00 C ATOM 469 OD1 ASN A 33 75.172 -0.614 -6.849 1.00 0.00 O ATOM 470 ND2 ASN A 33 73.102 0.113 -6.987 1.00 0.00 N ATOM 0 H ASN A 33 75.073 0.631 -3.415 1.00 0.00 H new ATOM 0 HA ASN A 33 76.808 0.860 -5.815 1.00 0.00 H new ATOM 0 HB2 ASN A 33 73.982 1.817 -5.155 1.00 0.00 H new ATOM 0 HB3 ASN A 33 74.859 2.357 -6.573 1.00 0.00 H new ATOM 0 HD21 ASN A 33 72.820 -0.731 -7.485 1.00 0.00 H new ATOM 0 HD22 ASN A 33 72.415 0.840 -6.786 1.00 0.00 H new ATOM 477 N TYR A 34 76.769 2.782 -3.340 1.00 0.00 N ATOM 478 CA TYR A 34 77.283 4.019 -2.776 1.00 0.00 C ATOM 479 C TYR A 34 78.489 4.506 -3.574 1.00 0.00 C ATOM 480 O TYR A 34 78.530 5.651 -4.023 1.00 0.00 O ATOM 481 CB TYR A 34 77.717 3.783 -1.327 1.00 0.00 C ATOM 482 CG TYR A 34 77.882 5.115 -0.640 1.00 0.00 C ATOM 483 CD1 TYR A 34 79.031 5.883 -0.853 1.00 0.00 C ATOM 484 CD2 TYR A 34 76.865 5.591 0.191 1.00 0.00 C ATOM 485 CE1 TYR A 34 79.163 7.126 -0.226 1.00 0.00 C ATOM 486 CE2 TYR A 34 76.993 6.835 0.813 1.00 0.00 C ATOM 487 CZ TYR A 34 78.143 7.603 0.607 1.00 0.00 C ATOM 488 OH TYR A 34 78.270 8.831 1.223 1.00 0.00 O ATOM 0 H TYR A 34 76.539 2.064 -2.653 1.00 0.00 H new ATOM 0 HA TYR A 34 76.494 4.770 -2.815 1.00 0.00 H new ATOM 0 HB2 TYR A 34 76.974 3.180 -0.805 1.00 0.00 H new ATOM 0 HB3 TYR A 34 78.654 3.227 -1.301 1.00 0.00 H new ATOM 0 HD1 TYR A 34 79.814 5.517 -1.500 1.00 0.00 H new ATOM 0 HD2 TYR A 34 75.978 4.996 0.353 1.00 0.00 H new ATOM 0 HE1 TYR A 34 80.052 7.719 -0.384 1.00 0.00 H new ATOM 0 HE2 TYR A 34 76.204 7.203 1.452 1.00 0.00 H new ATOM 0 HH TYR A 34 77.473 9.010 1.764 1.00 0.00 H new ATOM 498 N ASP A 35 79.472 3.624 -3.748 1.00 0.00 N ATOM 499 CA ASP A 35 80.681 3.956 -4.493 1.00 0.00 C ATOM 500 C ASP A 35 80.669 3.287 -5.865 1.00 0.00 C ATOM 501 O ASP A 35 81.576 3.496 -6.672 1.00 0.00 O ATOM 502 CB ASP A 35 81.906 3.454 -3.729 1.00 0.00 C ATOM 503 CG ASP A 35 83.183 3.980 -4.378 1.00 0.00 C ATOM 504 OD1 ASP A 35 83.691 3.318 -5.267 1.00 0.00 O ATOM 505 OD2 ASP A 35 83.629 5.045 -3.980 1.00 0.00 O1- ATOM 0 H ASP A 35 79.453 2.672 -3.381 1.00 0.00 H new ATOM 0 HA ASP A 35 80.720 5.038 -4.615 1.00 0.00 H new ATOM 0 HB2 ASP A 35 81.856 3.781 -2.691 1.00 0.00 H new ATOM 0 HB3 ASP A 35 81.916 2.364 -3.719 1.00 0.00 H new ATOM 510 N LEU A 36 79.637 2.476 -6.126 1.00 0.00 N ATOM 511 CA LEU A 36 79.524 1.775 -7.416 1.00 0.00 C ATOM 512 C LEU A 36 78.316 2.275 -8.196 1.00 0.00 C ATOM 513 O LEU A 36 77.528 3.079 -7.700 1.00 0.00 O ATOM 514 CB LEU A 36 79.414 0.257 -7.218 1.00 0.00 C ATOM 515 CG LEU A 36 80.496 -0.223 -6.252 1.00 0.00 C ATOM 516 CD1 LEU A 36 80.320 -1.724 -6.001 1.00 0.00 C ATOM 517 CD2 LEU A 36 81.885 0.036 -6.852 1.00 0.00 C ATOM 0 H LEU A 36 78.876 2.289 -5.473 1.00 0.00 H new ATOM 0 HA LEU A 36 80.431 1.987 -7.983 1.00 0.00 H new ATOM 0 HB2 LEU A 36 78.428 0.003 -6.828 1.00 0.00 H new ATOM 0 HB3 LEU A 36 79.519 -0.252 -8.176 1.00 0.00 H new ATOM 0 HG LEU A 36 80.407 0.321 -5.312 1.00 0.00 H new ATOM 0 HD11 LEU A 36 81.090 -2.070 -5.312 1.00 0.00 H new ATOM 0 HD12 LEU A 36 79.337 -1.908 -5.568 1.00 0.00 H new ATOM 0 HD13 LEU A 36 80.408 -2.263 -6.944 1.00 0.00 H new ATOM 0 HD21 LEU A 36 82.651 -0.309 -6.158 1.00 0.00 H new ATOM 0 HD22 LEU A 36 81.980 -0.503 -7.795 1.00 0.00 H new ATOM 0 HD23 LEU A 36 82.011 1.104 -7.030 1.00 0.00 H new ATOM 650 N CYS A 47 61.860 5.471 -2.125 1.00 0.00 N ATOM 651 CA CYS A 47 62.136 5.668 -0.703 1.00 0.00 C ATOM 652 C CYS A 47 63.440 5.002 -0.317 1.00 0.00 C ATOM 653 O CYS A 47 63.586 3.788 -0.443 1.00 0.00 O ATOM 654 CB CYS A 47 61.005 5.085 0.130 1.00 0.00 C ATOM 655 SG CYS A 47 60.900 3.301 -0.149 1.00 0.00 S ATOM 0 HA CYS A 47 62.216 6.738 -0.513 1.00 0.00 H new ATOM 0 HB2 CYS A 47 61.177 5.288 1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 47 60.061 5.561 -0.137 1.00 0.00 H new ATOM 0 HG CYS A 47 62.098 2.799 -0.204 1.00 0.00 H new ATOM 660 N LEU A 48 64.386 5.810 0.157 1.00 0.00 N ATOM 661 CA LEU A 48 65.697 5.302 0.565 1.00 0.00 C ATOM 662 C LEU A 48 65.992 5.682 2.010 1.00 0.00 C ATOM 663 O LEU A 48 65.143 6.242 2.703 1.00 0.00 O ATOM 664 CB LEU A 48 66.776 5.895 -0.335 1.00 0.00 C ATOM 665 CG LEU A 48 66.414 5.642 -1.800 1.00 0.00 C ATOM 666 CD1 LEU A 48 67.469 6.301 -2.696 1.00 0.00 C ATOM 667 CD2 LEU A 48 66.388 4.128 -2.087 1.00 0.00 C ATOM 0 H LEU A 48 64.271 6.817 0.268 1.00 0.00 H new ATOM 0 HA LEU A 48 65.691 4.216 0.477 1.00 0.00 H new ATOM 0 HB2 LEU A 48 66.869 6.965 -0.152 1.00 0.00 H new ATOM 0 HB3 LEU A 48 67.743 5.447 -0.106 1.00 0.00 H new ATOM 0 HG LEU A 48 65.429 6.062 -2.003 1.00 0.00 H new ATOM 0 HD11 LEU A 48 67.219 6.126 -3.742 1.00 0.00 H new ATOM 0 HD12 LEU A 48 67.491 7.374 -2.503 1.00 0.00 H new ATOM 0 HD13 LEU A 48 68.448 5.873 -2.480 1.00 0.00 H new ATOM 0 HD21 LEU A 48 66.129 3.960 -3.132 1.00 0.00 H new ATOM 0 HD22 LEU A 48 67.371 3.702 -1.884 1.00 0.00 H new ATOM 0 HD23 LEU A 48 65.646 3.649 -1.448 1.00 0.00 H new ATOM 679 N CYS A 49 67.204 5.370 2.456 1.00 0.00 N ATOM 680 CA CYS A 49 67.618 5.677 3.822 1.00 0.00 C ATOM 681 C CYS A 49 68.317 7.048 3.873 1.00 0.00 C ATOM 682 O CYS A 49 68.948 7.457 2.898 1.00 0.00 O ATOM 683 CB CYS A 49 68.580 4.590 4.310 1.00 0.00 C ATOM 684 SG CYS A 49 67.778 2.968 4.232 1.00 0.00 S ATOM 0 H CYS A 49 67.917 4.905 1.893 1.00 0.00 H new ATOM 0 HA CYS A 49 66.738 5.710 4.465 1.00 0.00 H new ATOM 0 HB2 CYS A 49 69.481 4.589 3.696 1.00 0.00 H new ATOM 0 HB3 CYS A 49 68.891 4.802 5.333 1.00 0.00 H new ATOM 689 N PRO A 50 68.225 7.765 4.978 1.00 0.00 N ATOM 690 CA PRO A 50 68.870 9.110 5.128 1.00 0.00 C ATOM 691 C PRO A 50 70.255 9.179 4.464 1.00 0.00 C ATOM 692 O PRO A 50 70.831 8.142 4.144 1.00 0.00 O ATOM 693 CB PRO A 50 68.988 9.263 6.646 1.00 0.00 C ATOM 694 CG PRO A 50 67.828 8.499 7.208 1.00 0.00 C ATOM 695 CD PRO A 50 67.495 7.384 6.204 1.00 0.00 C ATOM 0 HA PRO A 50 68.295 9.900 4.645 1.00 0.00 H new ATOM 0 HB2 PRO A 50 69.935 8.865 7.010 1.00 0.00 H new ATOM 0 HB3 PRO A 50 68.949 10.312 6.941 1.00 0.00 H new ATOM 0 HG2 PRO A 50 68.079 8.079 8.182 1.00 0.00 H new ATOM 0 HG3 PRO A 50 66.970 9.154 7.355 1.00 0.00 H new ATOM 0 HD2 PRO A 50 67.816 6.409 6.571 1.00 0.00 H new ATOM 0 HD3 PRO A 50 66.422 7.319 6.024 1.00 0.00 H new ATOM 703 N PRO A 51 70.811 10.363 4.267 1.00 0.00 N ATOM 704 CA PRO A 51 72.166 10.512 3.640 1.00 0.00 C ATOM 705 C PRO A 51 73.246 9.689 4.350 1.00 0.00 C ATOM 706 O PRO A 51 74.029 8.990 3.707 1.00 0.00 O ATOM 707 CB PRO A 51 72.474 12.017 3.770 1.00 0.00 C ATOM 708 CG PRO A 51 71.141 12.678 3.889 1.00 0.00 C ATOM 709 CD PRO A 51 70.229 11.680 4.607 1.00 0.00 C ATOM 0 HA PRO A 51 72.164 10.150 2.612 1.00 0.00 H new ATOM 0 HB2 PRO A 51 73.093 12.219 4.644 1.00 0.00 H new ATOM 0 HB3 PRO A 51 73.020 12.384 2.901 1.00 0.00 H new ATOM 0 HG2 PRO A 51 71.217 13.609 4.451 1.00 0.00 H new ATOM 0 HG3 PRO A 51 70.743 12.931 2.906 1.00 0.00 H new ATOM 0 HD2 PRO A 51 70.221 11.848 5.684 1.00 0.00 H new ATOM 0 HD3 PRO A 51 69.198 11.762 4.264 1.00 0.00 H new ATOM 717 N GLY A 52 73.288 9.796 5.674 1.00 0.00 N ATOM 718 CA GLY A 52 74.288 9.079 6.462 1.00 0.00 C ATOM 719 C GLY A 52 73.942 7.600 6.593 1.00 0.00 C ATOM 720 O GLY A 52 74.722 6.810 7.124 1.00 0.00 O ATOM 0 H GLY A 52 72.646 10.368 6.223 1.00 0.00 H new ATOM 0 HA2 GLY A 52 75.266 9.185 5.993 1.00 0.00 H new ATOM 0 HA3 GLY A 52 74.360 9.526 7.454 1.00 0.00 H new ATOM 724 N MET A 53 72.767 7.238 6.104 1.00 0.00 N ATOM 725 CA MET A 53 72.312 5.842 6.163 1.00 0.00 C ATOM 726 C MET A 53 72.229 5.237 4.773 1.00 0.00 C ATOM 727 O MET A 53 72.077 5.946 3.779 1.00 0.00 O ATOM 728 CB MET A 53 70.964 5.752 6.878 1.00 0.00 C ATOM 729 CG MET A 53 71.110 6.224 8.338 1.00 0.00 C ATOM 730 SD MET A 53 69.901 5.365 9.375 1.00 0.00 S ATOM 731 CE MET A 53 70.909 3.895 9.686 1.00 0.00 C ATOM 0 H MET A 53 72.109 7.880 5.663 1.00 0.00 H new ATOM 0 HA MET A 53 73.043 5.268 6.732 1.00 0.00 H new ATOM 0 HB2 MET A 53 70.227 6.366 6.361 1.00 0.00 H new ATOM 0 HB3 MET A 53 70.598 4.726 6.854 1.00 0.00 H new ATOM 0 HG2 MET A 53 72.120 6.024 8.697 1.00 0.00 H new ATOM 0 HG3 MET A 53 70.957 7.301 8.400 1.00 0.00 H new ATOM 0 HE1 MET A 53 70.319 3.158 10.231 1.00 0.00 H new ATOM 0 HE2 MET A 53 71.235 3.470 8.737 1.00 0.00 H new ATOM 0 HE3 MET A 53 71.782 4.171 10.278 1.00 0.00 H new ATOM 741 N VAL A 54 72.355 3.904 4.717 1.00 0.00 N ATOM 742 CA VAL A 54 72.321 3.181 3.436 1.00 0.00 C ATOM 743 C VAL A 54 71.265 2.091 3.491 1.00 0.00 C ATOM 744 O VAL A 54 70.954 1.573 4.564 1.00 0.00 O ATOM 745 CB VAL A 54 73.700 2.560 3.170 1.00 0.00 C ATOM 746 CG1 VAL A 54 74.661 3.632 2.662 1.00 0.00 C ATOM 747 CG2 VAL A 54 74.237 1.971 4.478 1.00 0.00 C ATOM 0 H VAL A 54 72.480 3.308 5.535 1.00 0.00 H new ATOM 0 HA VAL A 54 72.073 3.873 2.631 1.00 0.00 H new ATOM 0 HB VAL A 54 73.611 1.777 2.417 1.00 0.00 H new ATOM 0 HG11 VAL A 54 75.638 3.186 2.475 1.00 0.00 H new ATOM 0 HG12 VAL A 54 74.274 4.059 1.737 1.00 0.00 H new ATOM 0 HG13 VAL A 54 74.758 4.418 3.411 1.00 0.00 H new ATOM 0 HG21 VAL A 54 75.217 1.527 4.302 1.00 0.00 H new ATOM 0 HG22 VAL A 54 74.326 2.761 5.223 1.00 0.00 H new ATOM 0 HG23 VAL A 54 73.551 1.205 4.841 1.00 0.00 H new ATOM 757 N ARG A 55 70.717 1.751 2.326 1.00 0.00 N ATOM 758 CA ARG A 55 69.688 0.723 2.249 1.00 0.00 C ATOM 759 C ARG A 55 70.312 -0.662 2.118 1.00 0.00 C ATOM 760 O ARG A 55 71.012 -0.958 1.152 1.00 0.00 O ATOM 761 CB ARG A 55 68.764 1.004 1.065 1.00 0.00 C ATOM 762 CG ARG A 55 67.622 -0.011 1.044 1.00 0.00 C ATOM 763 CD ARG A 55 66.679 0.336 -0.106 1.00 0.00 C ATOM 764 NE ARG A 55 65.579 -0.621 -0.168 1.00 0.00 N ATOM 765 CZ ARG A 55 65.705 -1.773 -0.820 1.00 0.00 C ATOM 766 NH1 ARG A 55 66.821 -2.057 -1.432 1.00 0.00 N ATOM 767 NH2 ARG A 55 64.712 -2.617 -0.850 1.00 0.00 N1+ ATOM 0 H ARG A 55 70.968 2.170 1.430 1.00 0.00 H new ATOM 0 HA ARG A 55 69.105 0.744 3.170 1.00 0.00 H new ATOM 0 HB2 ARG A 55 68.362 2.015 1.138 1.00 0.00 H new ATOM 0 HB3 ARG A 55 69.327 0.951 0.133 1.00 0.00 H new ATOM 0 HG2 ARG A 55 68.015 -1.020 0.919 1.00 0.00 H new ATOM 0 HG3 ARG A 55 67.084 0.006 1.992 1.00 0.00 H new ATOM 0 HD2 ARG A 55 66.286 1.344 0.029 1.00 0.00 H new ATOM 0 HD3 ARG A 55 67.227 0.331 -1.048 1.00 0.00 H new ATOM 0 HE ARG A 55 64.698 -0.402 0.297 1.00 0.00 H new ATOM 0 HH11 ARG A 55 67.597 -1.395 -1.410 1.00 0.00 H new ATOM 0 HH12 ARG A 55 66.918 -2.941 -1.932 1.00 0.00 H new ATOM 0 HH21 ARG A 55 63.838 -2.394 -0.373 1.00 0.00 H new ATOM 0 HH22 ARG A 55 64.809 -3.501 -1.350 1.00 0.00 H new ATOM 781 N HIS A 56 70.055 -1.505 3.113 1.00 0.00 N ATOM 782 CA HIS A 56 70.593 -2.860 3.133 1.00 0.00 C ATOM 783 C HIS A 56 69.530 -3.847 3.616 1.00 0.00 C ATOM 784 O HIS A 56 68.948 -3.677 4.675 1.00 0.00 O ATOM 785 CB HIS A 56 71.825 -2.893 4.062 1.00 0.00 C ATOM 786 CG HIS A 56 72.082 -4.297 4.546 1.00 0.00 C ATOM 787 ND1 HIS A 56 72.171 -5.374 3.681 1.00 0.00 N ATOM 788 CD2 HIS A 56 72.239 -4.813 5.806 1.00 0.00 C ATOM 789 CE1 HIS A 56 72.370 -6.474 4.427 1.00 0.00 C ATOM 790 NE2 HIS A 56 72.422 -6.188 5.729 1.00 0.00 N ATOM 0 H HIS A 56 69.475 -1.272 3.919 1.00 0.00 H new ATOM 0 HA HIS A 56 70.889 -3.152 2.126 1.00 0.00 H new ATOM 0 HB2 HIS A 56 72.700 -2.519 3.530 1.00 0.00 H new ATOM 0 HB3 HIS A 56 71.664 -2.232 4.914 1.00 0.00 H new ATOM 0 HD2 HIS A 56 72.223 -4.238 6.720 1.00 0.00 H new ATOM 0 HE1 HIS A 56 72.475 -7.469 4.021 1.00 0.00 H new ATOM 0 HE2 HIS A 56 72.565 -6.839 6.501 1.00 0.00 H new ATOM 798 N GLU A 57 69.288 -4.884 2.834 1.00 0.00 N ATOM 799 CA GLU A 57 68.301 -5.888 3.215 1.00 0.00 C ATOM 800 C GLU A 57 67.010 -5.213 3.689 1.00 0.00 C ATOM 801 O GLU A 57 66.434 -5.584 4.708 1.00 0.00 O ATOM 802 CB GLU A 57 68.878 -6.772 4.330 1.00 0.00 C ATOM 803 CG GLU A 57 68.017 -8.025 4.521 1.00 0.00 C ATOM 804 CD GLU A 57 68.665 -8.954 5.539 1.00 0.00 C ATOM 805 OE1 GLU A 57 69.565 -8.506 6.230 1.00 0.00 O ATOM 806 OE2 GLU A 57 68.253 -10.099 5.611 1.00 0.00 O1- ATOM 0 H GLU A 57 69.752 -5.055 1.942 1.00 0.00 H new ATOM 0 HA GLU A 57 68.066 -6.507 2.349 1.00 0.00 H new ATOM 0 HB2 GLU A 57 69.900 -7.060 4.082 1.00 0.00 H new ATOM 0 HB3 GLU A 57 68.923 -6.209 5.262 1.00 0.00 H new ATOM 0 HG2 GLU A 57 67.020 -7.743 4.858 1.00 0.00 H new ATOM 0 HG3 GLU A 57 67.897 -8.542 3.569 1.00 0.00 H new ATOM 813 N ASN A 58 66.560 -4.216 2.937 1.00 0.00 N ATOM 814 CA ASN A 58 65.335 -3.501 3.281 1.00 0.00 C ATOM 815 C ASN A 58 65.454 -2.774 4.619 1.00 0.00 C ATOM 816 O ASN A 58 64.460 -2.257 5.129 1.00 0.00 O ATOM 817 CB ASN A 58 64.166 -4.489 3.339 1.00 0.00 C ATOM 818 CG ASN A 58 62.837 -3.746 3.277 1.00 0.00 C ATOM 819 OD1 ASN A 58 61.779 -4.374 3.222 1.00 0.00 O ATOM 820 ND2 ASN A 58 62.822 -2.443 3.288 1.00 0.00 N ATOM 0 H ASN A 58 67.021 -3.885 2.090 1.00 0.00 H new ATOM 0 HA ASN A 58 65.160 -2.751 2.509 1.00 0.00 H new ATOM 0 HB2 ASN A 58 64.235 -5.193 2.509 1.00 0.00 H new ATOM 0 HB3 ASN A 58 64.221 -5.073 4.258 1.00 0.00 H new ATOM 0 HD21 ASN A 58 61.934 -1.943 3.251 1.00 0.00 H new ATOM 0 HD22 ASN A 58 63.698 -1.923 3.334 1.00 0.00 H new ATOM 827 N ARG A 59 66.664 -2.733 5.196 1.00 0.00 N ATOM 828 CA ARG A 59 66.888 -2.074 6.490 1.00 0.00 C ATOM 829 C ARG A 59 67.916 -0.958 6.314 1.00 0.00 C ATOM 830 O ARG A 59 68.808 -1.063 5.469 1.00 0.00 O ATOM 831 CB ARG A 59 67.368 -3.142 7.516 1.00 0.00 C ATOM 832 CG ARG A 59 68.915 -3.167 7.672 1.00 0.00 C ATOM 833 CD ARG A 59 69.370 -4.539 8.178 1.00 0.00 C ATOM 834 NE ARG A 59 68.812 -4.796 9.502 1.00 0.00 N ATOM 835 CZ ARG A 59 69.417 -4.360 10.602 1.00 0.00 C ATOM 836 NH1 ARG A 59 70.554 -3.725 10.517 1.00 0.00 N ATOM 837 NH2 ARG A 59 68.875 -4.570 11.770 1.00 0.00 N1+ ATOM 0 H ARG A 59 67.501 -3.148 4.787 1.00 0.00 H new ATOM 0 HA ARG A 59 65.968 -1.626 6.864 1.00 0.00 H new ATOM 0 HB2 ARG A 59 66.912 -2.940 8.485 1.00 0.00 H new ATOM 0 HB3 ARG A 59 67.022 -4.126 7.199 1.00 0.00 H new ATOM 0 HG2 ARG A 59 69.389 -2.948 6.715 1.00 0.00 H new ATOM 0 HG3 ARG A 59 69.231 -2.391 8.369 1.00 0.00 H new ATOM 0 HD2 ARG A 59 69.050 -5.316 7.483 1.00 0.00 H new ATOM 0 HD3 ARG A 59 70.459 -4.577 8.220 1.00 0.00 H new ATOM 0 HE ARG A 59 67.941 -5.320 9.585 1.00 0.00 H new ATOM 0 HH11 ARG A 59 70.980 -3.562 9.605 1.00 0.00 H new ATOM 0 HH12 ARG A 59 71.016 -3.391 11.363 1.00 0.00 H new ATOM 0 HH21 ARG A 59 67.988 -5.068 11.838 1.00 0.00 H new ATOM 0 HH22 ARG A 59 69.339 -4.236 12.615 1.00 0.00 H new ATOM 851 N CYS A 60 67.807 0.102 7.110 1.00 0.00 N ATOM 852 CA CYS A 60 68.759 1.204 7.011 1.00 0.00 C ATOM 853 C CYS A 60 69.847 1.060 8.063 1.00 0.00 C ATOM 854 O CYS A 60 69.568 0.926 9.254 1.00 0.00 O ATOM 855 CB CYS A 60 68.075 2.556 7.222 1.00 0.00 C ATOM 856 SG CYS A 60 66.783 2.802 5.982 1.00 0.00 S ATOM 0 H CYS A 60 67.083 0.221 7.819 1.00 0.00 H new ATOM 0 HA CYS A 60 69.187 1.166 6.009 1.00 0.00 H new ATOM 0 HB2 CYS A 60 67.643 2.601 8.222 1.00 0.00 H new ATOM 0 HB3 CYS A 60 68.810 3.358 7.156 1.00 0.00 H new ATOM 861 N VAL A 61 71.088 1.124 7.610 1.00 0.00 N ATOM 862 CA VAL A 61 72.230 1.039 8.515 1.00 0.00 C ATOM 863 C VAL A 61 73.267 2.089 8.165 1.00 0.00 C ATOM 864 O VAL A 61 73.347 2.554 7.034 1.00 0.00 O ATOM 865 CB VAL A 61 72.874 -0.354 8.488 1.00 0.00 C ATOM 866 CG1 VAL A 61 71.783 -1.424 8.616 1.00 0.00 C ATOM 867 CG2 VAL A 61 73.615 -0.564 7.166 1.00 0.00 C ATOM 0 H VAL A 61 71.333 1.234 6.626 1.00 0.00 H new ATOM 0 HA VAL A 61 71.858 1.221 9.523 1.00 0.00 H new ATOM 0 HB VAL A 61 73.577 -0.433 9.317 1.00 0.00 H new ATOM 0 HG11 VAL A 61 72.240 -2.413 8.597 1.00 0.00 H new ATOM 0 HG12 VAL A 61 71.249 -1.289 9.557 1.00 0.00 H new ATOM 0 HG13 VAL A 61 71.083 -1.331 7.785 1.00 0.00 H new ATOM 0 HG21 VAL A 61 74.068 -1.555 7.157 1.00 0.00 H new ATOM 0 HG22 VAL A 61 72.912 -0.479 6.337 1.00 0.00 H new ATOM 0 HG23 VAL A 61 74.393 0.192 7.061 1.00 0.00 H new ATOM 877 N ALA A 62 74.056 2.455 9.152 1.00 0.00 N ATOM 878 CA ALA A 62 75.105 3.446 8.968 1.00 0.00 C ATOM 879 C ALA A 62 76.237 2.877 8.123 1.00 0.00 C ATOM 880 O ALA A 62 76.504 1.675 8.144 1.00 0.00 O ATOM 881 CB ALA A 62 75.635 3.884 10.334 1.00 0.00 C ATOM 0 H ALA A 62 73.993 2.080 10.099 1.00 0.00 H new ATOM 0 HA ALA A 62 74.691 4.309 8.446 1.00 0.00 H new ATOM 0 HB1 ALA A 62 76.421 4.627 10.198 1.00 0.00 H new ATOM 0 HB2 ALA A 62 74.823 4.318 10.917 1.00 0.00 H new ATOM 0 HB3 ALA A 62 76.039 3.020 10.862 1.00 0.00 H new ATOM 887 N LEU A 63 76.878 3.760 7.357 1.00 0.00 N ATOM 888 CA LEU A 63 77.962 3.337 6.476 1.00 0.00 C ATOM 889 C LEU A 63 78.992 2.532 7.264 1.00 0.00 C ATOM 890 O LEU A 63 79.360 1.435 6.867 1.00 0.00 O ATOM 891 CB LEU A 63 78.651 4.563 5.844 1.00 0.00 C ATOM 892 CG LEU A 63 77.949 4.976 4.545 1.00 0.00 C ATOM 893 CD1 LEU A 63 76.541 5.481 4.859 1.00 0.00 C ATOM 894 CD2 LEU A 63 78.750 6.091 3.865 1.00 0.00 C ATOM 0 H LEU A 63 76.668 4.758 7.329 1.00 0.00 H new ATOM 0 HA LEU A 63 77.540 2.716 5.686 1.00 0.00 H new ATOM 0 HB2 LEU A 63 78.640 5.395 6.548 1.00 0.00 H new ATOM 0 HB3 LEU A 63 79.697 4.332 5.640 1.00 0.00 H new ATOM 0 HG LEU A 63 77.884 4.115 3.880 1.00 0.00 H new ATOM 0 HD11 LEU A 63 76.045 5.774 3.934 1.00 0.00 H new ATOM 0 HD12 LEU A 63 75.970 4.689 5.342 1.00 0.00 H new ATOM 0 HD13 LEU A 63 76.603 6.341 5.525 1.00 0.00 H new ATOM 0 HD21 LEU A 63 78.252 6.385 2.941 1.00 0.00 H new ATOM 0 HD22 LEU A 63 78.815 6.951 4.532 1.00 0.00 H new ATOM 0 HD23 LEU A 63 79.753 5.731 3.637 1.00 0.00 H new ATOM 906 N GLU A 64 79.476 3.069 8.368 1.00 0.00 N ATOM 907 CA GLU A 64 80.466 2.349 9.152 1.00 0.00 C ATOM 908 C GLU A 64 79.898 1.020 9.641 1.00 0.00 C ATOM 909 O GLU A 64 80.648 0.151 10.084 1.00 0.00 O ATOM 910 CB GLU A 64 80.909 3.201 10.350 1.00 0.00 C ATOM 911 CG GLU A 64 79.708 3.977 10.896 1.00 0.00 C ATOM 912 CD GLU A 64 80.050 4.583 12.251 1.00 0.00 C ATOM 913 OE1 GLU A 64 80.760 3.937 13.004 1.00 0.00 O ATOM 914 OE2 GLU A 64 79.601 5.686 12.514 1.00 0.00 O1- ATOM 0 H GLU A 64 79.208 3.981 8.738 1.00 0.00 H new ATOM 0 HA GLU A 64 81.329 2.147 8.518 1.00 0.00 H new ATOM 0 HB2 GLU A 64 81.328 2.563 11.128 1.00 0.00 H new ATOM 0 HB3 GLU A 64 81.695 3.893 10.047 1.00 0.00 H new ATOM 0 HG2 GLU A 64 79.426 4.765 10.197 1.00 0.00 H new ATOM 0 HG3 GLU A 64 78.849 3.313 10.992 1.00 0.00 H new ATOM 921 N ARG A 65 78.570 0.862 9.580 1.00 0.00 N ATOM 922 CA ARG A 65 77.922 -0.367 10.047 1.00 0.00 C ATOM 923 C ARG A 65 77.487 -1.244 8.882 1.00 0.00 C ATOM 924 O ARG A 65 76.976 -2.343 9.086 1.00 0.00 O ATOM 925 CB ARG A 65 76.692 0.015 10.852 1.00 0.00 C ATOM 926 CG ARG A 65 77.130 0.656 12.160 1.00 0.00 C ATOM 927 CD ARG A 65 75.899 1.152 12.899 1.00 0.00 C ATOM 928 NE ARG A 65 76.285 1.777 14.160 1.00 0.00 N ATOM 929 CZ ARG A 65 76.463 1.056 15.264 1.00 0.00 C ATOM 930 NH1 ARG A 65 76.289 -0.237 15.235 1.00 0.00 N ATOM 931 NH2 ARG A 65 76.819 1.642 16.374 1.00 0.00 N1+ ATOM 0 H ARG A 65 77.928 1.565 9.214 1.00 0.00 H new ATOM 0 HA ARG A 65 78.635 -0.927 10.652 1.00 0.00 H new ATOM 0 HB2 ARG A 65 76.071 0.708 10.284 1.00 0.00 H new ATOM 0 HB3 ARG A 65 76.084 -0.868 11.051 1.00 0.00 H new ATOM 0 HG2 ARG A 65 77.672 -0.066 12.771 1.00 0.00 H new ATOM 0 HG3 ARG A 65 77.812 1.484 11.965 1.00 0.00 H new ATOM 0 HD2 ARG A 65 75.359 1.868 12.280 1.00 0.00 H new ATOM 0 HD3 ARG A 65 75.221 0.320 13.090 1.00 0.00 H new ATOM 0 HE ARG A 65 76.421 2.787 14.196 1.00 0.00 H new ATOM 0 HH11 ARG A 65 76.016 -0.696 14.366 1.00 0.00 H new ATOM 0 HH12 ARG A 65 76.426 -0.789 16.082 1.00 0.00 H new ATOM 0 HH21 ARG A 65 76.961 2.652 16.395 1.00 0.00 H new ATOM 0 HH22 ARG A 65 76.956 1.090 17.221 1.00 0.00 H new ATOM 945 N CYS A 66 77.655 -0.745 7.669 1.00 0.00 N ATOM 946 CA CYS A 66 77.229 -1.491 6.488 1.00 0.00 C ATOM 947 C CYS A 66 77.839 -2.895 6.484 1.00 0.00 C ATOM 948 O CYS A 66 78.926 -3.113 7.019 1.00 0.00 O ATOM 949 CB CYS A 66 77.663 -0.721 5.216 1.00 0.00 C ATOM 950 SG CYS A 66 78.253 -1.848 3.917 1.00 0.00 S ATOM 0 H CYS A 66 78.078 0.162 7.473 1.00 0.00 H new ATOM 0 HA CYS A 66 76.144 -1.592 6.505 1.00 0.00 H new ATOM 0 HB2 CYS A 66 76.822 -0.139 4.838 1.00 0.00 H new ATOM 0 HB3 CYS A 66 78.452 -0.014 5.470 1.00 0.00 H new ATOM 955 N PRO A 67 77.164 -3.842 5.871 1.00 0.00 N ATOM 956 CA PRO A 67 77.659 -5.244 5.773 1.00 0.00 C ATOM 957 C PRO A 67 78.787 -5.354 4.758 1.00 0.00 C ATOM 958 O PRO A 67 78.910 -4.521 3.860 1.00 0.00 O ATOM 959 CB PRO A 67 76.423 -6.020 5.314 1.00 0.00 C ATOM 960 CG PRO A 67 75.667 -5.035 4.496 1.00 0.00 C ATOM 961 CD PRO A 67 75.856 -3.693 5.198 1.00 0.00 C ATOM 0 HA PRO A 67 78.073 -5.619 6.709 1.00 0.00 H new ATOM 0 HB2 PRO A 67 76.697 -6.898 4.730 1.00 0.00 H new ATOM 0 HB3 PRO A 67 75.834 -6.372 6.161 1.00 0.00 H new ATOM 0 HG2 PRO A 67 76.045 -5.000 3.474 1.00 0.00 H new ATOM 0 HG3 PRO A 67 74.612 -5.302 4.436 1.00 0.00 H new ATOM 0 HD2 PRO A 67 75.861 -2.865 4.489 1.00 0.00 H new ATOM 0 HD3 PRO A 67 75.056 -3.496 5.912 1.00 0.00 H new ATOM 969 N CYS A 68 79.613 -6.378 4.909 1.00 0.00 N ATOM 970 CA CYS A 68 80.747 -6.589 3.997 1.00 0.00 C ATOM 971 C CYS A 68 80.569 -7.894 3.236 1.00 0.00 C ATOM 972 O CYS A 68 79.930 -8.811 3.732 1.00 0.00 O ATOM 973 CB CYS A 68 82.044 -6.615 4.812 1.00 0.00 C ATOM 974 SG CYS A 68 81.799 -5.610 6.297 1.00 0.00 S ATOM 0 H CYS A 68 79.528 -7.077 5.647 1.00 0.00 H new ATOM 0 HA CYS A 68 80.793 -5.776 3.272 1.00 0.00 H new ATOM 0 HB2 CYS A 68 82.302 -7.639 5.084 1.00 0.00 H new ATOM 0 HB3 CYS A 68 82.872 -6.224 4.221 1.00 0.00 H new ATOM 979 N PHE A 69 81.124 -7.977 2.024 1.00 0.00 N ATOM 980 CA PHE A 69 81.002 -9.191 1.213 1.00 0.00 C ATOM 981 C PHE A 69 82.382 -9.758 0.884 1.00 0.00 C ATOM 982 O PHE A 69 83.272 -9.040 0.427 1.00 0.00 O ATOM 983 CB PHE A 69 80.269 -8.858 -0.094 1.00 0.00 C ATOM 984 CG PHE A 69 79.060 -7.981 0.181 1.00 0.00 C ATOM 985 CD1 PHE A 69 79.235 -6.636 0.535 1.00 0.00 C ATOM 986 CD2 PHE A 69 77.766 -8.507 0.063 1.00 0.00 C ATOM 987 CE1 PHE A 69 78.118 -5.818 0.766 1.00 0.00 C ATOM 988 CE2 PHE A 69 76.650 -7.690 0.301 1.00 0.00 C ATOM 989 CZ PHE A 69 76.827 -6.345 0.651 1.00 0.00 C ATOM 0 H PHE A 69 81.657 -7.226 1.586 1.00 0.00 H new ATOM 0 HA PHE A 69 80.441 -9.935 1.779 1.00 0.00 H new ATOM 0 HB2 PHE A 69 80.947 -8.348 -0.778 1.00 0.00 H new ATOM 0 HB3 PHE A 69 79.953 -9.778 -0.585 1.00 0.00 H new ATOM 0 HD1 PHE A 69 80.231 -6.229 0.630 1.00 0.00 H new ATOM 0 HD2 PHE A 69 77.628 -9.542 -0.211 1.00 0.00 H new ATOM 0 HE1 PHE A 69 78.255 -4.781 1.033 1.00 0.00 H new ATOM 0 HE2 PHE A 69 75.654 -8.098 0.214 1.00 0.00 H new ATOM 0 HZ PHE A 69 75.968 -5.716 0.832 1.00 0.00 H new ATOM 999 N HIS A 70 82.543 -11.059 1.114 1.00 0.00 N ATOM 1000 CA HIS A 70 83.812 -11.732 0.835 1.00 0.00 C ATOM 1001 C HIS A 70 83.592 -13.212 0.530 1.00 0.00 C ATOM 1002 O HIS A 70 83.475 -14.025 1.440 1.00 0.00 O ATOM 1003 CB HIS A 70 84.766 -11.591 2.027 1.00 0.00 C ATOM 1004 CG HIS A 70 86.025 -12.364 1.753 1.00 0.00 C ATOM 1005 ND1 HIS A 70 86.895 -12.019 0.731 1.00 0.00 N ATOM 1006 CD2 HIS A 70 86.568 -13.474 2.351 1.00 0.00 C ATOM 1007 CE1 HIS A 70 87.904 -12.908 0.744 1.00 0.00 C ATOM 1008 NE2 HIS A 70 87.754 -13.816 1.712 1.00 0.00 N ATOM 0 H HIS A 70 81.816 -11.667 1.491 1.00 0.00 H new ATOM 0 HA HIS A 70 84.255 -11.257 -0.040 1.00 0.00 H new ATOM 0 HB2 HIS A 70 85.001 -10.540 2.196 1.00 0.00 H new ATOM 0 HB3 HIS A 70 84.289 -11.961 2.934 1.00 0.00 H new ATOM 0 HD1 HIS A 70 86.789 -11.235 0.087 1.00 0.00 H new ATOM 0 HD2 HIS A 70 86.139 -14.001 3.190 1.00 0.00 H new ATOM 0 HE1 HIS A 70 88.735 -12.890 0.055 1.00 0.00 H new ATOM 1016 N GLN A 71 83.565 -13.545 -0.762 1.00 0.00 N ATOM 1017 CA GLN A 71 83.375 -14.930 -1.215 1.00 0.00 C ATOM 1018 C GLN A 71 81.889 -15.261 -1.354 1.00 0.00 C ATOM 1019 O GLN A 71 81.470 -16.388 -1.084 1.00 0.00 O ATOM 1020 CB GLN A 71 84.033 -15.918 -0.229 1.00 0.00 C ATOM 1021 CG GLN A 71 84.378 -17.231 -0.936 1.00 0.00 C ATOM 1022 CD GLN A 71 85.014 -18.195 0.061 1.00 0.00 C ATOM 1023 OE1 GLN A 71 84.373 -18.595 1.033 1.00 0.00 O ATOM 1024 NE2 GLN A 71 86.246 -18.587 -0.116 1.00 0.00 N ATOM 0 H GLN A 71 83.673 -12.871 -1.520 1.00 0.00 H new ATOM 0 HA GLN A 71 83.850 -15.028 -2.191 1.00 0.00 H new ATOM 0 HB2 GLN A 71 84.937 -15.475 0.190 1.00 0.00 H new ATOM 0 HB3 GLN A 71 83.358 -16.113 0.604 1.00 0.00 H new ATOM 0 HG2 GLN A 71 83.478 -17.674 -1.363 1.00 0.00 H new ATOM 0 HG3 GLN A 71 85.063 -17.042 -1.763 1.00 0.00 H new ATOM 0 HE21 GLN A 71 86.776 -18.255 -0.922 1.00 0.00 H new ATOM 0 HE22 GLN A 71 86.679 -19.225 0.551 1.00 0.00 H new ATOM 1033 N GLY A 72 81.094 -14.283 -1.792 1.00 0.00 N ATOM 1034 CA GLY A 72 79.663 -14.490 -1.982 1.00 0.00 C ATOM 1035 C GLY A 72 78.908 -14.472 -0.656 1.00 0.00 C ATOM 1036 O GLY A 72 77.680 -14.533 -0.641 1.00 0.00 O ATOM 0 H GLY A 72 81.419 -13.343 -2.020 1.00 0.00 H new ATOM 0 HA2 GLY A 72 79.267 -13.714 -2.637 1.00 0.00 H new ATOM 0 HA3 GLY A 72 79.497 -15.444 -2.482 1.00 0.00 H new ATOM 1040 N LYS A 73 79.640 -14.393 0.452 1.00 0.00 N ATOM 1041 CA LYS A 73 79.020 -14.373 1.783 1.00 0.00 C ATOM 1042 C LYS A 73 79.060 -12.972 2.368 1.00 0.00 C ATOM 1043 O LYS A 73 79.970 -12.198 2.086 1.00 0.00 O ATOM 1044 CB LYS A 73 79.773 -15.334 2.707 1.00 0.00 C ATOM 1045 CG LYS A 73 79.126 -15.349 4.103 1.00 0.00 C ATOM 1046 CD LYS A 73 79.871 -16.343 5.001 1.00 0.00 C ATOM 1047 CE LYS A 73 79.223 -16.379 6.388 1.00 0.00 C ATOM 1048 NZ LYS A 73 79.956 -17.352 7.253 1.00 0.00 N1+ ATOM 0 H LYS A 73 80.659 -14.342 0.460 1.00 0.00 H new ATOM 0 HA LYS A 73 77.979 -14.684 1.692 1.00 0.00 H new ATOM 0 HB2 LYS A 73 79.764 -16.338 2.284 1.00 0.00 H new ATOM 0 HB3 LYS A 73 80.817 -15.031 2.786 1.00 0.00 H new ATOM 0 HG2 LYS A 73 79.159 -14.352 4.541 1.00 0.00 H new ATOM 0 HG3 LYS A 73 78.075 -15.629 4.026 1.00 0.00 H new ATOM 0 HD2 LYS A 73 79.850 -17.337 4.554 1.00 0.00 H new ATOM 0 HD3 LYS A 73 80.919 -16.055 5.087 1.00 0.00 H new ATOM 0 HE2 LYS A 73 79.246 -15.386 6.838 1.00 0.00 H new ATOM 0 HE3 LYS A 73 78.175 -16.667 6.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 79.517 -17.378 8.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 79.912 -18.299 6.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 80.950 -17.058 7.342 1.00 0.00 H new ATOM 1062 N GLU A 74 78.051 -12.638 3.175 1.00 0.00 N ATOM 1063 CA GLU A 74 77.973 -11.317 3.791 1.00 0.00 C ATOM 1064 C GLU A 74 78.531 -11.343 5.212 1.00 0.00 C ATOM 1065 O GLU A 74 78.100 -12.138 6.048 1.00 0.00 O ATOM 1066 CB GLU A 74 76.520 -10.844 3.829 1.00 0.00 C ATOM 1067 CG GLU A 74 76.035 -10.557 2.410 1.00 0.00 C ATOM 1068 CD GLU A 74 74.560 -10.170 2.423 1.00 0.00 C ATOM 1069 OE1 GLU A 74 74.005 -10.063 3.505 1.00 0.00 O ATOM 1070 OE2 GLU A 74 74.008 -9.985 1.352 1.00 0.00 O1- ATOM 0 H GLU A 74 77.281 -13.263 3.415 1.00 0.00 H new ATOM 0 HA GLU A 74 78.570 -10.629 3.192 1.00 0.00 H new ATOM 0 HB2 GLU A 74 75.892 -11.605 4.291 1.00 0.00 H new ATOM 0 HB3 GLU A 74 76.436 -9.946 4.441 1.00 0.00 H new ATOM 0 HG2 GLU A 74 76.625 -9.752 1.972 1.00 0.00 H new ATOM 0 HG3 GLU A 74 76.182 -11.437 1.783 1.00 0.00 H new ATOM 1077 N TYR A 75 79.496 -10.462 5.475 1.00 0.00 N ATOM 1078 CA TYR A 75 80.124 -10.362 6.791 1.00 0.00 C ATOM 1079 C TYR A 75 79.800 -9.020 7.417 1.00 0.00 C ATOM 1080 O TYR A 75 79.123 -8.191 6.808 1.00 0.00 O ATOM 1081 CB TYR A 75 81.638 -10.502 6.667 1.00 0.00 C ATOM 1082 CG TYR A 75 81.959 -11.761 5.918 1.00 0.00 C ATOM 1083 CD1 TYR A 75 81.804 -11.798 4.533 1.00 0.00 C ATOM 1084 CD2 TYR A 75 82.418 -12.888 6.603 1.00 0.00 C ATOM 1085 CE1 TYR A 75 82.104 -12.964 3.829 1.00 0.00 C ATOM 1086 CE2 TYR A 75 82.718 -14.056 5.898 1.00 0.00 C ATOM 1087 CZ TYR A 75 82.564 -14.096 4.511 1.00 0.00 C ATOM 1088 OH TYR A 75 82.866 -15.252 3.820 1.00 0.00 O ATOM 0 H TYR A 75 79.862 -9.803 4.788 1.00 0.00 H new ATOM 0 HA TYR A 75 79.738 -11.164 7.420 1.00 0.00 H new ATOM 0 HB2 TYR A 75 82.053 -9.639 6.146 1.00 0.00 H new ATOM 0 HB3 TYR A 75 82.095 -10.527 7.656 1.00 0.00 H new ATOM 0 HD1 TYR A 75 81.452 -10.924 4.005 1.00 0.00 H new ATOM 0 HD2 TYR A 75 82.541 -12.857 7.676 1.00 0.00 H new ATOM 0 HE1 TYR A 75 81.981 -12.993 2.756 1.00 0.00 H new ATOM 0 HE2 TYR A 75 83.070 -14.930 6.427 1.00 0.00 H new ATOM 0 HH TYR A 75 83.124 -15.026 2.902 1.00 0.00 H new ATOM 1098 N ALA A 76 80.260 -8.816 8.649 1.00 0.00 N ATOM 1099 CA ALA A 76 79.988 -7.572 9.370 1.00 0.00 C ATOM 1100 C ALA A 76 81.280 -6.810 9.694 1.00 0.00 C ATOM 1101 O ALA A 76 82.376 -7.328 9.482 1.00 0.00 O ATOM 1102 CB ALA A 76 79.253 -7.932 10.658 1.00 0.00 C ATOM 0 H ALA A 76 80.820 -9.492 9.168 1.00 0.00 H new ATOM 0 HA ALA A 76 79.381 -6.917 8.745 1.00 0.00 H new ATOM 0 HB1 ALA A 76 79.036 -7.023 11.219 1.00 0.00 H new ATOM 0 HB2 ALA A 76 78.320 -8.440 10.415 1.00 0.00 H new ATOM 0 HB3 ALA A 76 79.878 -8.590 11.262 1.00 0.00 H new ATOM 1108 N PRO A 77 81.177 -5.606 10.229 1.00 0.00 N ATOM 1109 CA PRO A 77 82.376 -4.797 10.611 1.00 0.00 C ATOM 1110 C PRO A 77 83.171 -5.469 11.736 1.00 0.00 C ATOM 1111 O PRO A 77 82.589 -6.001 12.682 1.00 0.00 O ATOM 1112 CB PRO A 77 81.786 -3.446 11.085 1.00 0.00 C ATOM 1113 CG PRO A 77 80.377 -3.424 10.583 1.00 0.00 C ATOM 1114 CD PRO A 77 79.928 -4.879 10.528 1.00 0.00 C ATOM 0 HA PRO A 77 83.076 -4.684 9.783 1.00 0.00 H new ATOM 0 HB2 PRO A 77 81.816 -3.365 12.172 1.00 0.00 H new ATOM 0 HB3 PRO A 77 82.357 -2.607 10.687 1.00 0.00 H new ATOM 0 HG2 PRO A 77 79.736 -2.843 11.246 1.00 0.00 H new ATOM 0 HG3 PRO A 77 80.321 -2.961 9.598 1.00 0.00 H new ATOM 0 HD2 PRO A 77 79.491 -5.201 11.473 1.00 0.00 H new ATOM 0 HD3 PRO A 77 79.174 -5.039 9.757 1.00 0.00 H new ATOM 1122 N GLY A 78 84.494 -5.435 11.634 1.00 0.00 N ATOM 1123 CA GLY A 78 85.342 -6.040 12.656 1.00 0.00 C ATOM 1124 C GLY A 78 85.365 -7.556 12.507 1.00 0.00 C ATOM 1125 O GLY A 78 86.019 -8.260 13.277 1.00 0.00 O ATOM 0 H GLY A 78 85.000 -5.000 10.863 1.00 0.00 H new ATOM 0 HA2 GLY A 78 86.355 -5.646 12.575 1.00 0.00 H new ATOM 0 HA3 GLY A 78 84.974 -5.772 13.646 1.00 0.00 H new ATOM 1129 N GLU A 79 84.641 -8.048 11.510 1.00 0.00 N ATOM 1130 CA GLU A 79 84.574 -9.481 11.255 1.00 0.00 C ATOM 1131 C GLU A 79 85.800 -9.900 10.463 1.00 0.00 C ATOM 1132 O GLU A 79 86.149 -9.264 9.474 1.00 0.00 O ATOM 1133 CB GLU A 79 83.299 -9.798 10.467 1.00 0.00 C ATOM 1134 CG GLU A 79 83.044 -11.300 10.485 1.00 0.00 C ATOM 1135 CD GLU A 79 82.626 -11.743 11.883 1.00 0.00 C ATOM 1136 OE1 GLU A 79 82.429 -10.882 12.722 1.00 0.00 O ATOM 1137 OE2 GLU A 79 82.508 -12.940 12.093 1.00 0.00 O1- ATOM 0 H GLU A 79 84.093 -7.477 10.866 1.00 0.00 H new ATOM 0 HA GLU A 79 84.551 -10.029 12.197 1.00 0.00 H new ATOM 0 HB2 GLU A 79 82.450 -9.270 10.902 1.00 0.00 H new ATOM 0 HB3 GLU A 79 83.399 -9.449 9.439 1.00 0.00 H new ATOM 0 HG2 GLU A 79 82.264 -11.553 9.766 1.00 0.00 H new ATOM 0 HG3 GLU A 79 83.944 -11.833 10.180 1.00 0.00 H new ATOM 1144 N THR A 80 86.487 -10.941 10.941 1.00 0.00 N ATOM 1145 CA THR A 80 87.728 -11.406 10.310 1.00 0.00 C ATOM 1146 C THR A 80 87.526 -12.671 9.512 1.00 0.00 C ATOM 1147 O THR A 80 86.753 -13.557 9.875 1.00 0.00 O ATOM 1148 CB THR A 80 88.791 -11.690 11.384 1.00 0.00 C ATOM 1149 OG1 THR A 80 88.872 -13.091 11.631 1.00 0.00 O ATOM 1150 CG2 THR A 80 88.426 -10.990 12.686 1.00 0.00 C ATOM 0 H THR A 80 86.206 -11.478 11.762 1.00 0.00 H new ATOM 0 HA THR A 80 88.052 -10.613 9.636 1.00 0.00 H new ATOM 0 HB THR A 80 89.750 -11.318 11.022 1.00 0.00 H new ATOM 0 HG1 THR A 80 89.552 -13.264 12.315 1.00 0.00 H new ATOM 0 HG21 THR A 80 89.187 -11.200 13.438 1.00 0.00 H new ATOM 0 HG22 THR A 80 88.369 -9.915 12.517 1.00 0.00 H new ATOM 0 HG23 THR A 80 87.460 -11.354 13.036 1.00 0.00 H new ATOM 1158 N VAL A 81 88.269 -12.740 8.424 1.00 0.00 N ATOM 1159 CA VAL A 81 88.225 -13.896 7.551 1.00 0.00 C ATOM 1160 C VAL A 81 89.625 -14.245 7.122 1.00 0.00 C ATOM 1161 O VAL A 81 90.498 -13.378 7.096 1.00 0.00 O ATOM 1162 CB VAL A 81 87.362 -13.606 6.327 1.00 0.00 C ATOM 1163 CG1 VAL A 81 85.971 -13.201 6.803 1.00 0.00 C ATOM 1164 CG2 VAL A 81 87.973 -12.457 5.523 1.00 0.00 C ATOM 0 H VAL A 81 88.912 -12.007 8.124 1.00 0.00 H new ATOM 0 HA VAL A 81 87.786 -14.736 8.090 1.00 0.00 H new ATOM 0 HB VAL A 81 87.305 -14.493 5.695 1.00 0.00 H new ATOM 0 HG11 VAL A 81 85.339 -12.989 5.941 1.00 0.00 H new ATOM 0 HG12 VAL A 81 85.534 -14.014 7.383 1.00 0.00 H new ATOM 0 HG13 VAL A 81 86.045 -12.310 7.426 1.00 0.00 H new ATOM 0 HG21 VAL A 81 87.353 -12.254 4.650 1.00 0.00 H new ATOM 0 HG22 VAL A 81 88.026 -11.564 6.146 1.00 0.00 H new ATOM 0 HG23 VAL A 81 88.976 -12.733 5.199 1.00 0.00 H new ATOM 1174 N LYS A 82 89.866 -15.513 6.790 1.00 0.00 N ATOM 1175 CA LYS A 82 91.189 -15.944 6.382 1.00 0.00 C ATOM 1176 C LYS A 82 91.252 -16.082 4.866 1.00 0.00 C ATOM 1177 O LYS A 82 90.395 -16.721 4.256 1.00 0.00 O ATOM 1178 CB LYS A 82 91.476 -17.306 7.024 1.00 0.00 C ATOM 1179 CG LYS A 82 92.944 -17.706 6.821 1.00 0.00 C ATOM 1180 CD LYS A 82 93.826 -17.057 7.895 1.00 0.00 C ATOM 1181 CE LYS A 82 95.259 -17.568 7.760 1.00 0.00 C ATOM 1182 NZ LYS A 82 95.300 -19.026 8.066 1.00 0.00 N1+ ATOM 0 H LYS A 82 89.162 -16.251 6.798 1.00 0.00 H new ATOM 0 HA LYS A 82 91.927 -15.208 6.700 1.00 0.00 H new ATOM 0 HB2 LYS A 82 91.249 -17.266 8.089 1.00 0.00 H new ATOM 0 HB3 LYS A 82 90.824 -18.063 6.588 1.00 0.00 H new ATOM 0 HG2 LYS A 82 93.042 -18.791 6.867 1.00 0.00 H new ATOM 0 HG3 LYS A 82 93.279 -17.397 5.831 1.00 0.00 H new ATOM 0 HD2 LYS A 82 93.805 -15.972 7.790 1.00 0.00 H new ATOM 0 HD3 LYS A 82 93.439 -17.289 8.887 1.00 0.00 H new ATOM 0 HE2 LYS A 82 95.627 -17.388 6.750 1.00 0.00 H new ATOM 0 HE3 LYS A 82 95.915 -17.025 8.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 82 96.262 -19.293 8.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 82 94.635 -19.238 8.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 82 95.032 -19.566 7.219 1.00 0.00 H new ATOM 1196 N ILE A 83 92.275 -15.489 4.265 1.00 0.00 N ATOM 1197 CA ILE A 83 92.454 -15.562 2.810 1.00 0.00 C ATOM 1198 C ILE A 83 93.852 -16.082 2.491 1.00 0.00 C ATOM 1199 O ILE A 83 94.827 -15.329 2.523 1.00 0.00 O ATOM 1200 CB ILE A 83 92.255 -14.174 2.193 1.00 0.00 C ATOM 1201 CG1 ILE A 83 90.857 -13.660 2.548 1.00 0.00 C ATOM 1202 CG2 ILE A 83 92.375 -14.272 0.671 1.00 0.00 C ATOM 1203 CD1 ILE A 83 90.736 -12.177 2.185 1.00 0.00 C ATOM 0 H ILE A 83 92.993 -14.954 4.754 1.00 0.00 H new ATOM 0 HA ILE A 83 91.716 -16.245 2.389 1.00 0.00 H new ATOM 0 HB ILE A 83 93.012 -13.492 2.580 1.00 0.00 H new ATOM 0 HG12 ILE A 83 90.102 -14.236 2.013 1.00 0.00 H new ATOM 0 HG13 ILE A 83 90.669 -13.799 3.613 1.00 0.00 H new ATOM 0 HG21 ILE A 83 92.234 -13.285 0.231 1.00 0.00 H new ATOM 0 HG22 ILE A 83 93.363 -14.649 0.407 1.00 0.00 H new ATOM 0 HG23 ILE A 83 91.614 -14.952 0.289 1.00 0.00 H new ATOM 0 HD11 ILE A 83 89.738 -11.820 2.441 1.00 0.00 H new ATOM 0 HD12 ILE A 83 91.480 -11.605 2.740 1.00 0.00 H new ATOM 0 HD13 ILE A 83 90.904 -12.049 1.116 1.00 0.00 H new ATOM 1215 N GLY A 84 93.945 -17.377 2.193 1.00 0.00 N ATOM 1216 CA GLY A 84 95.232 -17.986 1.884 1.00 0.00 C ATOM 1217 C GLY A 84 96.109 -18.022 3.130 1.00 0.00 C ATOM 1218 O GLY A 84 95.773 -18.677 4.116 1.00 0.00 O ATOM 0 H GLY A 84 93.152 -18.017 2.160 1.00 0.00 H new ATOM 0 HA2 GLY A 84 95.083 -18.997 1.506 1.00 0.00 H new ATOM 0 HA3 GLY A 84 95.730 -17.421 1.096 1.00 0.00 H new ATOM 1222 N CYS A 85 97.235 -17.309 3.079 1.00 0.00 N ATOM 1223 CA CYS A 85 98.166 -17.254 4.212 1.00 0.00 C ATOM 1224 C CYS A 85 97.986 -15.941 4.978 1.00 0.00 C ATOM 1225 O CYS A 85 98.725 -15.652 5.918 1.00 0.00 O ATOM 1226 CB CYS A 85 99.620 -17.385 3.693 1.00 0.00 C ATOM 1227 SG CYS A 85 100.510 -18.662 4.626 1.00 0.00 S ATOM 0 H CYS A 85 97.526 -16.762 2.269 1.00 0.00 H new ATOM 0 HA CYS A 85 97.957 -18.079 4.893 1.00 0.00 H new ATOM 0 HB2 CYS A 85 99.613 -17.638 2.633 1.00 0.00 H new ATOM 0 HB3 CYS A 85 100.135 -16.429 3.789 1.00 0.00 H new ATOM 0 HG CYS A 85 101.726 -18.760 4.176 1.00 0.00 H new ATOM 1232 N ASN A 86 97.010 -15.146 4.553 1.00 0.00 N ATOM 1233 CA ASN A 86 96.732 -13.851 5.179 1.00 0.00 C ATOM 1234 C ASN A 86 95.264 -13.751 5.581 1.00 0.00 C ATOM 1235 O ASN A 86 94.413 -14.465 5.059 1.00 0.00 O ATOM 1236 CB ASN A 86 97.071 -12.728 4.204 1.00 0.00 C ATOM 1237 CG ASN A 86 98.499 -12.896 3.695 1.00 0.00 C ATOM 1238 OD1 ASN A 86 98.780 -12.616 2.529 1.00 0.00 O ATOM 1239 ND2 ASN A 86 99.425 -13.338 4.503 1.00 0.00 N ATOM 0 H ASN A 86 96.393 -15.374 3.773 1.00 0.00 H new ATOM 0 HA ASN A 86 97.346 -13.759 6.075 1.00 0.00 H new ATOM 0 HB2 ASN A 86 96.373 -12.739 3.366 1.00 0.00 H new ATOM 0 HB3 ASN A 86 96.963 -11.762 4.697 1.00 0.00 H new ATOM 0 HD21 ASN A 86 100.382 -13.452 4.169 1.00 0.00 H new ATOM 0 HD22 ASN A 86 99.191 -13.570 5.468 1.00 0.00 H new ATOM 1246 N THR A 87 94.986 -12.847 6.519 1.00 0.00 N ATOM 1247 CA THR A 87 93.620 -12.626 7.013 1.00 0.00 C ATOM 1248 C THR A 87 93.216 -11.183 6.836 1.00 0.00 C ATOM 1249 O THR A 87 94.060 -10.294 6.793 1.00 0.00 O ATOM 1250 CB THR A 87 93.508 -13.026 8.485 1.00 0.00 C ATOM 1251 OG1 THR A 87 92.176 -13.432 8.762 1.00 0.00 O ATOM 1252 CG2 THR A 87 93.883 -11.864 9.411 1.00 0.00 C ATOM 0 H THR A 87 95.689 -12.251 6.956 1.00 0.00 H new ATOM 0 HA THR A 87 92.944 -13.251 6.429 1.00 0.00 H new ATOM 0 HB THR A 87 94.202 -13.847 8.667 1.00 0.00 H new ATOM 0 HG1 THR A 87 91.591 -13.162 8.023 1.00 0.00 H new ATOM 0 HG21 THR A 87 93.793 -12.183 10.449 1.00 0.00 H new ATOM 0 HG22 THR A 87 94.910 -11.558 9.213 1.00 0.00 H new ATOM 0 HG23 THR A 87 93.213 -11.023 9.230 1.00 0.00 H new ATOM 1260 N CYS A 88 91.905 -10.977 6.713 1.00 0.00 N ATOM 1261 CA CYS A 88 91.358 -9.641 6.502 1.00 0.00 C ATOM 1262 C CYS A 88 90.163 -9.384 7.398 1.00 0.00 C ATOM 1263 O CYS A 88 89.433 -10.302 7.764 1.00 0.00 O ATOM 1264 CB CYS A 88 90.974 -9.477 5.008 1.00 0.00 C ATOM 1265 SG CYS A 88 91.829 -8.058 4.271 1.00 0.00 S ATOM 0 H CYS A 88 91.205 -11.718 6.756 1.00 0.00 H new ATOM 0 HA CYS A 88 92.118 -8.905 6.763 1.00 0.00 H new ATOM 0 HB2 CYS A 88 91.230 -10.385 4.461 1.00 0.00 H new ATOM 0 HB3 CYS A 88 89.896 -9.344 4.918 1.00 0.00 H new ATOM 1270 N VAL A 89 89.972 -8.111 7.736 1.00 0.00 N ATOM 1271 CA VAL A 89 88.864 -7.706 8.585 1.00 0.00 C ATOM 1272 C VAL A 89 88.128 -6.543 7.942 1.00 0.00 C ATOM 1273 O VAL A 89 88.747 -5.628 7.399 1.00 0.00 O ATOM 1274 CB VAL A 89 89.376 -7.310 9.986 1.00 0.00 C ATOM 1275 CG1 VAL A 89 89.960 -5.899 9.974 1.00 0.00 C ATOM 1276 CG2 VAL A 89 88.228 -7.350 10.982 1.00 0.00 C ATOM 0 H VAL A 89 90.573 -7.345 7.433 1.00 0.00 H new ATOM 0 HA VAL A 89 88.177 -8.544 8.697 1.00 0.00 H new ATOM 0 HB VAL A 89 90.154 -8.018 10.274 1.00 0.00 H new ATOM 0 HG11 VAL A 89 90.314 -5.643 10.973 1.00 0.00 H new ATOM 0 HG12 VAL A 89 90.793 -5.856 9.272 1.00 0.00 H new ATOM 0 HG13 VAL A 89 89.191 -5.189 9.669 1.00 0.00 H new ATOM 0 HG21 VAL A 89 88.594 -7.070 11.970 1.00 0.00 H new ATOM 0 HG22 VAL A 89 87.452 -6.651 10.671 1.00 0.00 H new ATOM 0 HG23 VAL A 89 87.815 -8.358 11.020 1.00 0.00 H new ATOM 1286 N CYS A 90 86.807 -6.581 8.014 1.00 0.00 N ATOM 1287 CA CYS A 90 85.990 -5.525 7.445 1.00 0.00 C ATOM 1288 C CYS A 90 86.081 -4.257 8.273 1.00 0.00 C ATOM 1289 O CYS A 90 85.665 -4.217 9.430 1.00 0.00 O ATOM 1290 CB CYS A 90 84.542 -5.980 7.385 1.00 0.00 C ATOM 1291 SG CYS A 90 83.569 -4.708 6.558 1.00 0.00 S ATOM 0 H CYS A 90 86.280 -7.331 8.461 1.00 0.00 H new ATOM 0 HA CYS A 90 86.359 -5.311 6.442 1.00 0.00 H new ATOM 0 HB2 CYS A 90 84.465 -6.924 6.846 1.00 0.00 H new ATOM 0 HB3 CYS A 90 84.159 -6.154 8.390 1.00 0.00 H new ATOM 1296 N ARG A 91 86.622 -3.218 7.656 1.00 0.00 N ATOM 1297 CA ARG A 91 86.771 -1.928 8.304 1.00 0.00 C ATOM 1298 C ARG A 91 86.547 -0.825 7.285 1.00 0.00 C ATOM 1299 O ARG A 91 87.264 -0.725 6.289 1.00 0.00 O ATOM 1300 CB ARG A 91 88.179 -1.809 8.896 1.00 0.00 C ATOM 1301 CG ARG A 91 88.300 -0.497 9.668 1.00 0.00 C ATOM 1302 CD ARG A 91 89.692 -0.399 10.292 1.00 0.00 C ATOM 1303 NE ARG A 91 89.754 0.750 11.185 1.00 0.00 N ATOM 1304 CZ ARG A 91 90.883 1.083 11.803 1.00 0.00 C ATOM 1305 NH1 ARG A 91 91.966 0.382 11.606 1.00 0.00 N ATOM 1306 NH2 ARG A 91 90.905 2.110 12.605 1.00 0.00 N1+ ATOM 0 H ARG A 91 86.968 -3.246 6.697 1.00 0.00 H new ATOM 0 HA ARG A 91 86.038 -1.835 9.105 1.00 0.00 H new ATOM 0 HB2 ARG A 91 88.379 -2.652 9.558 1.00 0.00 H new ATOM 0 HB3 ARG A 91 88.923 -1.845 8.100 1.00 0.00 H new ATOM 0 HG2 ARG A 91 88.129 0.347 9.000 1.00 0.00 H new ATOM 0 HG3 ARG A 91 87.537 -0.448 10.445 1.00 0.00 H new ATOM 0 HD2 ARG A 91 89.918 -1.312 10.843 1.00 0.00 H new ATOM 0 HD3 ARG A 91 90.445 -0.304 9.510 1.00 0.00 H new ATOM 0 HE ARG A 91 88.915 1.310 11.339 1.00 0.00 H new ATOM 0 HH11 ARG A 91 91.946 -0.421 10.978 1.00 0.00 H new ATOM 0 HH12 ARG A 91 92.832 0.638 12.080 1.00 0.00 H new ATOM 0 HH21 ARG A 91 90.057 2.656 12.757 1.00 0.00 H new ATOM 0 HH22 ARG A 91 91.770 2.367 13.080 1.00 0.00 H new ATOM 1320 N ASP A 92 85.532 -0.010 7.537 1.00 0.00 N ATOM 1321 CA ASP A 92 85.192 1.082 6.634 1.00 0.00 C ATOM 1322 C ASP A 92 84.677 0.531 5.311 1.00 0.00 C ATOM 1323 O ASP A 92 85.150 0.909 4.238 1.00 0.00 O ATOM 1324 CB ASP A 92 86.413 1.981 6.394 1.00 0.00 C ATOM 1325 CG ASP A 92 85.971 3.360 5.913 1.00 0.00 C ATOM 1326 OD1 ASP A 92 84.804 3.507 5.591 1.00 0.00 O ATOM 1327 OD2 ASP A 92 86.806 4.249 5.877 1.00 0.00 O1- ATOM 0 H ASP A 92 84.930 -0.084 8.357 1.00 0.00 H new ATOM 0 HA ASP A 92 84.406 1.680 7.095 1.00 0.00 H new ATOM 0 HB2 ASP A 92 86.989 2.077 7.315 1.00 0.00 H new ATOM 0 HB3 ASP A 92 87.070 1.524 5.654 1.00 0.00 H new ATOM 1332 N ARG A 93 83.699 -0.361 5.399 1.00 0.00 N ATOM 1333 CA ARG A 93 83.109 -0.960 4.202 1.00 0.00 C ATOM 1334 C ARG A 93 84.187 -1.586 3.322 1.00 0.00 C ATOM 1335 O ARG A 93 83.928 -1.933 2.170 1.00 0.00 O ATOM 1336 CB ARG A 93 82.367 0.111 3.396 1.00 0.00 C ATOM 1337 CG ARG A 93 81.173 0.625 4.200 1.00 0.00 C ATOM 1338 CD ARG A 93 80.408 1.662 3.372 1.00 0.00 C ATOM 1339 NE ARG A 93 81.212 2.864 3.186 1.00 0.00 N ATOM 1340 CZ ARG A 93 80.774 3.873 2.439 1.00 0.00 C ATOM 1341 NH1 ARG A 93 79.607 3.796 1.857 1.00 0.00 N ATOM 1342 NH2 ARG A 93 81.511 4.938 2.286 1.00 0.00 N1+ ATOM 0 H ARG A 93 83.298 -0.686 6.279 1.00 0.00 H new ATOM 0 HA ARG A 93 82.413 -1.737 4.519 1.00 0.00 H new ATOM 0 HB2 ARG A 93 83.041 0.935 3.160 1.00 0.00 H new ATOM 0 HB3 ARG A 93 82.027 -0.304 2.447 1.00 0.00 H new ATOM 0 HG2 ARG A 93 80.515 -0.203 4.463 1.00 0.00 H new ATOM 0 HG3 ARG A 93 81.515 1.070 5.134 1.00 0.00 H new ATOM 0 HD2 ARG A 93 80.146 1.239 2.402 1.00 0.00 H new ATOM 0 HD3 ARG A 93 79.473 1.917 3.872 1.00 0.00 H new ATOM 0 HE ARG A 93 82.125 2.932 3.636 1.00 0.00 H new ATOM 0 HH11 ARG A 93 79.032 2.962 1.976 1.00 0.00 H new ATOM 0 HH12 ARG A 93 79.271 4.570 1.284 1.00 0.00 H new ATOM 0 HH21 ARG A 93 82.423 4.997 2.739 1.00 0.00 H new ATOM 0 HH22 ARG A 93 81.176 5.712 1.713 1.00 0.00 H new ATOM 1356 N LYS A 94 85.396 -1.723 3.860 1.00 0.00 N ATOM 1357 CA LYS A 94 86.510 -2.302 3.103 1.00 0.00 C ATOM 1358 C LYS A 94 87.219 -3.343 3.955 1.00 0.00 C ATOM 1359 O LYS A 94 87.137 -3.309 5.178 1.00 0.00 O ATOM 1360 CB LYS A 94 87.497 -1.197 2.715 1.00 0.00 C ATOM 1361 CG LYS A 94 86.842 -0.247 1.708 1.00 0.00 C ATOM 1362 CD LYS A 94 87.825 0.870 1.344 1.00 0.00 C ATOM 1363 CE LYS A 94 87.174 1.826 0.341 1.00 0.00 C ATOM 1364 NZ LYS A 94 88.130 2.923 0.006 1.00 0.00 N1+ ATOM 0 H LYS A 94 85.632 -1.444 4.812 1.00 0.00 H new ATOM 0 HA LYS A 94 86.125 -2.776 2.200 1.00 0.00 H new ATOM 0 HB2 LYS A 94 87.806 -0.645 3.602 1.00 0.00 H new ATOM 0 HB3 LYS A 94 88.397 -1.635 2.283 1.00 0.00 H new ATOM 0 HG2 LYS A 94 86.550 -0.795 0.812 1.00 0.00 H new ATOM 0 HG3 LYS A 94 85.933 0.179 2.132 1.00 0.00 H new ATOM 0 HD2 LYS A 94 88.120 1.415 2.241 1.00 0.00 H new ATOM 0 HD3 LYS A 94 88.733 0.444 0.917 1.00 0.00 H new ATOM 0 HE2 LYS A 94 86.893 1.286 -0.563 1.00 0.00 H new ATOM 0 HE3 LYS A 94 86.259 2.243 0.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 87.688 3.573 -0.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 88.377 3.444 0.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 88.992 2.517 -0.412 1.00 0.00 H new ATOM 1378 N TRP A 95 87.923 -4.264 3.300 1.00 0.00 N ATOM 1379 CA TRP A 95 88.655 -5.311 4.001 1.00 0.00 C ATOM 1380 C TRP A 95 90.097 -4.870 4.222 1.00 0.00 C ATOM 1381 O TRP A 95 90.754 -4.381 3.303 1.00 0.00 O ATOM 1382 CB TRP A 95 88.617 -6.589 3.165 1.00 0.00 C ATOM 1383 CG TRP A 95 87.249 -7.193 3.223 1.00 0.00 C ATOM 1384 CD1 TRP A 95 86.298 -7.072 2.266 1.00 0.00 C ATOM 1385 CD2 TRP A 95 86.670 -8.022 4.271 1.00 0.00 C ATOM 1386 NE1 TRP A 95 85.171 -7.775 2.661 1.00 0.00 N ATOM 1387 CE2 TRP A 95 85.354 -8.381 3.890 1.00 0.00 C ATOM 1388 CE3 TRP A 95 87.152 -8.491 5.506 1.00 0.00 C ATOM 1389 CZ2 TRP A 95 84.553 -9.187 4.699 1.00 0.00 C ATOM 1390 CZ3 TRP A 95 86.349 -9.302 6.323 1.00 0.00 C ATOM 1391 CH2 TRP A 95 85.052 -9.650 5.920 1.00 0.00 C ATOM 0 H TRP A 95 88.001 -4.304 2.284 1.00 0.00 H new ATOM 0 HA TRP A 95 88.195 -5.499 4.971 1.00 0.00 H new ATOM 0 HB2 TRP A 95 88.883 -6.366 2.132 1.00 0.00 H new ATOM 0 HB3 TRP A 95 89.354 -7.300 3.537 1.00 0.00 H new ATOM 0 HD1 TRP A 95 86.401 -6.518 1.345 1.00 0.00 H new ATOM 0 HE1 TRP A 95 84.313 -7.838 2.113 1.00 0.00 H new ATOM 0 HE3 TRP A 95 88.148 -8.225 5.828 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 83.554 -9.451 4.384 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 86.732 -9.660 7.267 1.00 0.00 H new ATOM 0 HH2 TRP A 95 84.439 -10.275 6.552 1.00 0.00 H new ATOM 1402 N ASN A 96 90.588 -5.061 5.445 1.00 0.00 N ATOM 1403 CA ASN A 96 91.969 -4.696 5.789 1.00 0.00 C ATOM 1404 C ASN A 96 92.774 -5.956 6.078 1.00 0.00 C ATOM 1405 O ASN A 96 92.553 -6.627 7.086 1.00 0.00 O ATOM 1406 CB ASN A 96 91.980 -3.773 7.020 1.00 0.00 C ATOM 1407 CG ASN A 96 91.687 -2.338 6.601 1.00 0.00 C ATOM 1408 OD1 ASN A 96 92.594 -1.509 6.544 1.00 0.00 O ATOM 1409 ND2 ASN A 96 90.466 -1.998 6.299 1.00 0.00 N ATOM 0 H ASN A 96 90.055 -5.465 6.215 1.00 0.00 H new ATOM 0 HA ASN A 96 92.418 -4.167 4.949 1.00 0.00 H new ATOM 0 HB2 ASN A 96 91.236 -4.108 7.742 1.00 0.00 H new ATOM 0 HB3 ASN A 96 92.950 -3.825 7.514 1.00 0.00 H new ATOM 0 HD21 ASN A 96 90.259 -1.041 6.014 1.00 0.00 H new ATOM 0 HD22 ASN A 96 89.717 -2.689 6.348 1.00 0.00 H new ATOM 1416 N CYS A 97 93.692 -6.286 5.175 1.00 0.00 N ATOM 1417 CA CYS A 97 94.514 -7.483 5.333 1.00 0.00 C ATOM 1418 C CYS A 97 95.782 -7.196 6.112 1.00 0.00 C ATOM 1419 O CYS A 97 96.483 -6.215 5.858 1.00 0.00 O ATOM 1420 CB CYS A 97 94.858 -8.061 3.958 1.00 0.00 C ATOM 1421 SG CYS A 97 93.384 -8.843 3.240 1.00 0.00 S ATOM 0 H CYS A 97 93.886 -5.746 4.331 1.00 0.00 H new ATOM 0 HA CYS A 97 93.938 -8.213 5.902 1.00 0.00 H new ATOM 0 HB2 CYS A 97 95.220 -7.271 3.300 1.00 0.00 H new ATOM 0 HB3 CYS A 97 95.661 -8.792 4.050 1.00 0.00 H new ATOM 1426 N THR A 98 96.070 -8.087 7.057 1.00 0.00 N ATOM 1427 CA THR A 98 97.254 -7.989 7.887 1.00 0.00 C ATOM 1428 C THR A 98 98.482 -8.318 7.039 1.00 0.00 C ATOM 1429 O THR A 98 99.543 -7.716 7.194 1.00 0.00 O ATOM 1430 CB THR A 98 97.073 -8.921 9.108 1.00 0.00 C ATOM 1431 OG1 THR A 98 96.729 -8.139 10.242 1.00 0.00 O ATOM 1432 CG2 THR A 98 98.339 -9.697 9.418 1.00 0.00 C ATOM 0 H THR A 98 95.485 -8.896 7.264 1.00 0.00 H new ATOM 0 HA THR A 98 97.403 -6.980 8.272 1.00 0.00 H new ATOM 0 HB THR A 98 96.284 -9.635 8.870 1.00 0.00 H new ATOM 0 HG1 THR A 98 96.611 -8.724 11.019 1.00 0.00 H new ATOM 0 HG21 THR A 98 98.170 -10.339 10.282 1.00 0.00 H new ATOM 0 HG22 THR A 98 98.610 -10.309 8.558 1.00 0.00 H new ATOM 0 HG23 THR A 98 99.148 -9.000 9.637 1.00 0.00 H new ATOM 1440 N ASP A 99 98.308 -9.267 6.149 1.00 0.00 N ATOM 1441 CA ASP A 99 99.379 -9.705 5.254 1.00 0.00 C ATOM 1442 C ASP A 99 100.619 -10.137 6.038 1.00 0.00 C ATOM 1443 O ASP A 99 101.747 -9.989 5.568 1.00 0.00 O ATOM 1444 CB ASP A 99 99.741 -8.595 4.272 1.00 0.00 C ATOM 1445 CG ASP A 99 98.615 -8.414 3.257 1.00 0.00 C ATOM 1446 OD1 ASP A 99 97.775 -9.296 3.167 1.00 0.00 O ATOM 1447 OD2 ASP A 99 98.608 -7.397 2.585 1.00 0.00 O1- ATOM 0 H ASP A 99 97.426 -9.762 6.017 1.00 0.00 H new ATOM 0 HA ASP A 99 99.013 -10.568 4.697 1.00 0.00 H new ATOM 0 HB2 ASP A 99 99.911 -7.662 4.810 1.00 0.00 H new ATOM 0 HB3 ASP A 99 100.670 -8.841 3.758 1.00 0.00 H new ATOM 1452 N HIS A 100 100.396 -10.692 7.223 1.00 0.00 N ATOM 1453 CA HIS A 100 101.494 -11.174 8.064 1.00 0.00 C ATOM 1454 C HIS A 100 102.273 -12.275 7.350 1.00 0.00 C ATOM 1455 O HIS A 100 101.860 -12.758 6.296 1.00 0.00 O ATOM 1456 CB HIS A 100 100.968 -11.726 9.396 1.00 0.00 C ATOM 1457 CG HIS A 100 100.044 -12.889 9.140 1.00 0.00 C ATOM 1458 ND1 HIS A 100 100.497 -14.070 8.580 1.00 0.00 N ATOM 1459 CD2 HIS A 100 98.699 -13.082 9.375 1.00 0.00 C ATOM 1460 CE1 HIS A 100 99.451 -14.908 8.497 1.00 0.00 C ATOM 1461 NE2 HIS A 100 98.332 -14.357 8.965 1.00 0.00 N ATOM 0 H HIS A 100 99.468 -10.821 7.626 1.00 0.00 H new ATOM 0 HA HIS A 100 102.150 -10.326 8.260 1.00 0.00 H new ATOM 0 HB2 HIS A 100 101.801 -12.044 10.023 1.00 0.00 H new ATOM 0 HB3 HIS A 100 100.440 -10.944 9.941 1.00 0.00 H new ATOM 0 HD1 HIS A 100 101.453 -14.268 8.284 1.00 0.00 H new ATOM 0 HD2 HIS A 100 98.033 -12.353 9.811 1.00 0.00 H new ATOM 0 HE1 HIS A 100 99.510 -15.910 8.098 1.00 0.00 H new ATOM 1469 N VAL A 101 103.401 -12.668 7.935 1.00 0.00 N ATOM 1470 CA VAL A 101 104.233 -13.713 7.348 1.00 0.00 C ATOM 1471 C VAL A 101 103.412 -14.974 7.116 1.00 0.00 C ATOM 1472 O VAL A 101 102.635 -15.391 7.976 1.00 0.00 O ATOM 1473 CB VAL A 101 105.395 -14.039 8.282 1.00 0.00 C ATOM 1474 CG1 VAL A 101 106.263 -15.135 7.661 1.00 0.00 C ATOM 1475 CG2 VAL A 101 106.236 -12.783 8.508 1.00 0.00 C ATOM 0 H VAL A 101 103.758 -12.282 8.809 1.00 0.00 H new ATOM 0 HA VAL A 101 104.618 -13.353 6.394 1.00 0.00 H new ATOM 0 HB VAL A 101 105.004 -14.389 9.237 1.00 0.00 H new ATOM 0 HG11 VAL A 101 107.092 -15.366 8.330 1.00 0.00 H new ATOM 0 HG12 VAL A 101 105.662 -16.031 7.506 1.00 0.00 H new ATOM 0 HG13 VAL A 101 106.655 -14.790 6.704 1.00 0.00 H new ATOM 0 HG21 VAL A 101 107.066 -13.016 9.175 1.00 0.00 H new ATOM 0 HG22 VAL A 101 106.626 -12.430 7.553 1.00 0.00 H new ATOM 0 HG23 VAL A 101 105.617 -12.006 8.957 1.00 0.00 H new