USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 290 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 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HE2:sc= -0.513 K(o=-0.51,f=-2.7) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.237) USER MOD Single : A 49 GLN : amide:sc= -0.238 K(o=-0.24,f=-1.6!) USER MOD Single : A 52 THR OG1 : rot 30:sc= 0.204 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 28 -7.586 -7.858 13.753 1.00 50.00 N ATOM 2 CA PRO A 28 -6.995 -8.553 12.575 1.00 50.00 C ATOM 3 C PRO A 28 -7.977 -8.550 11.401 1.00 50.00 C ATOM 4 O PRO A 28 -9.180 -8.550 11.584 1.00 50.00 O ATOM 5 CB PRO A 28 -6.753 -9.973 13.071 1.00 0.00 C ATOM 6 CG PRO A 28 -7.728 -10.159 14.186 1.00 0.00 C ATOM 7 CD PRO A 28 -7.936 -8.807 14.815 1.00 0.00 C ATOM 0 HA PRO A 28 -6.085 -8.073 12.214 1.00 50.00 H new ATOM 0 HB2 PRO A 28 -6.916 -10.702 12.277 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -5.727 -10.102 13.417 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.670 -10.560 13.812 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -7.346 -10.871 14.918 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -8.967 -8.675 15.143 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -7.303 -8.674 15.692 1.00 0.00 H new ATOM 17 N VAL A 29 -7.476 -8.550 10.195 1.00 50.00 N ATOM 18 CA VAL A 29 -8.383 -8.548 9.010 1.00 50.00 C ATOM 19 C VAL A 29 -7.812 -9.435 7.901 1.00 50.00 C ATOM 20 O VAL A 29 -6.686 -9.887 7.971 1.00 50.00 O ATOM 21 CB VAL A 29 -8.435 -7.090 8.556 1.00 0.00 C ATOM 22 CG1 VAL A 29 -9.505 -6.930 7.474 1.00 0.00 C ATOM 23 CG2 VAL A 29 -8.779 -6.198 9.750 1.00 0.00 C ATOM 0 H VAL A 29 -6.479 -8.551 9.979 1.00 50.00 H new ATOM 0 HA VAL A 29 -9.373 -8.938 9.248 1.00 50.00 H new ATOM 0 HB VAL A 29 -7.465 -6.800 8.152 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -9.542 -5.890 7.150 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -9.260 -7.566 6.624 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -10.476 -7.220 7.877 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -8.816 -5.157 9.428 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -9.749 -6.488 10.153 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -8.017 -6.312 10.521 1.00 0.00 H new ATOM 33 N THR A 30 -8.581 -9.690 6.877 1.00 50.00 N ATOM 34 CA THR A 30 -8.084 -10.548 5.764 1.00 50.00 C ATOM 35 C THR A 30 -7.780 -9.695 4.529 1.00 50.00 C ATOM 36 O THR A 30 -8.673 -9.198 3.871 1.00 50.00 O ATOM 37 CB THR A 30 -9.228 -11.523 5.473 1.00 0.00 C ATOM 38 OG1 THR A 30 -9.500 -12.290 6.637 1.00 0.00 O ATOM 39 CG2 THR A 30 -8.829 -12.454 4.327 1.00 0.00 C ATOM 0 H THR A 30 -9.533 -9.341 6.763 1.00 50.00 H new ATOM 0 HA THR A 30 -7.161 -11.066 6.025 1.00 50.00 H new ATOM 0 HB THR A 30 -10.120 -10.964 5.189 1.00 0.00 H new ATOM 0 HG1 THR A 30 -10.233 -12.914 6.454 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.644 -13.148 4.121 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.620 -11.864 3.435 1.00 0.00 H new ATOM 0 HG23 THR A 30 -7.938 -13.015 4.608 1.00 0.00 H new ATOM 47 N CYS A 31 -6.528 -9.523 4.209 1.00 50.00 N ATOM 48 CA CYS A 31 -6.169 -8.705 3.016 1.00 50.00 C ATOM 49 C CYS A 31 -6.392 -9.513 1.733 1.00 50.00 C ATOM 50 O CYS A 31 -6.373 -8.979 0.642 1.00 50.00 O ATOM 51 CB CYS A 31 -4.685 -8.378 3.195 1.00 0.00 C ATOM 52 SG CYS A 31 -4.458 -7.388 4.685 1.00 0.00 S ATOM 0 H CYS A 31 -5.737 -9.913 4.722 1.00 50.00 H new ATOM 0 HA CYS A 31 -6.778 -7.805 2.932 1.00 50.00 H new ATOM 0 HB2 CYS A 31 -4.106 -9.299 3.266 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.315 -7.835 2.326 1.00 0.00 H new ATOM 57 N LEU A 32 -6.604 -10.795 1.856 1.00 50.00 N ATOM 58 CA LEU A 32 -6.827 -11.636 0.643 1.00 50.00 C ATOM 59 C LEU A 32 -8.021 -11.110 -0.155 1.00 50.00 C ATOM 60 O LEU A 32 -7.972 -11.001 -1.365 1.00 50.00 O ATOM 61 CB LEU A 32 -7.112 -13.040 1.179 1.00 0.00 C ATOM 62 CG LEU A 32 -7.221 -14.028 0.013 1.00 0.00 C ATOM 63 CD1 LEU A 32 -8.549 -13.812 -0.718 1.00 0.00 C ATOM 64 CD2 LEU A 32 -6.061 -13.804 -0.962 1.00 0.00 C ATOM 0 H LEU A 32 -6.633 -11.297 2.743 1.00 50.00 H new ATOM 0 HA LEU A 32 -5.969 -11.625 -0.030 1.00 50.00 H new ATOM 0 HB2 LEU A 32 -6.316 -13.349 1.856 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -8.038 -13.039 1.754 1.00 0.00 H new ATOM 0 HG LEU A 32 -7.179 -15.047 0.399 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -8.626 -14.515 -1.547 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -9.376 -13.975 -0.026 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -8.592 -12.793 -1.101 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.141 -14.508 -1.790 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.101 -12.785 -1.347 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.115 -13.960 -0.444 1.00 0.00 H new ATOM 76 N LYS A 33 -9.090 -10.785 0.510 1.00 50.00 N ATOM 77 CA LYS A 33 -10.289 -10.267 -0.211 1.00 50.00 C ATOM 78 C LYS A 33 -9.947 -8.964 -0.933 1.00 50.00 C ATOM 79 O LYS A 33 -10.402 -8.709 -2.030 1.00 50.00 O ATOM 80 CB LYS A 33 -11.333 -10.020 0.878 1.00 0.00 C ATOM 81 CG LYS A 33 -11.825 -11.359 1.427 1.00 0.00 C ATOM 82 CD LYS A 33 -12.905 -11.109 2.482 1.00 0.00 C ATOM 83 CE LYS A 33 -13.356 -12.443 3.077 1.00 0.00 C ATOM 84 NZ LYS A 33 -14.361 -12.074 4.113 1.00 0.00 N ATOM 0 H LYS A 33 -9.189 -10.854 1.523 1.00 50.00 H new ATOM 0 HA LYS A 33 -10.649 -10.964 -0.967 1.00 50.00 H new ATOM 0 HB2 LYS A 33 -10.902 -9.422 1.681 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -12.170 -9.452 0.472 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -12.225 -11.971 0.619 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -10.994 -11.913 1.865 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -12.517 -10.461 3.268 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -13.754 -10.593 2.033 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -13.792 -13.089 2.315 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -12.518 -12.985 3.514 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -14.721 -12.936 4.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -13.915 -11.464 4.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -15.150 -11.564 3.666 1.00 0.00 H new ATOM 98 N SER A 34 -9.146 -8.137 -0.324 1.00 50.00 N ATOM 99 CA SER A 34 -8.771 -6.847 -0.972 1.00 50.00 C ATOM 100 C SER A 34 -7.804 -7.101 -2.133 1.00 50.00 C ATOM 101 O SER A 34 -7.666 -6.291 -3.027 1.00 50.00 O ATOM 102 CB SER A 34 -8.089 -6.034 0.129 1.00 0.00 C ATOM 103 OG SER A 34 -9.017 -5.781 1.173 1.00 0.00 O ATOM 0 H SER A 34 -8.734 -8.297 0.595 1.00 50.00 H new ATOM 0 HA SER A 34 -9.634 -6.326 -1.387 1.00 50.00 H new ATOM 0 HB2 SER A 34 -7.228 -6.578 0.517 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.716 -5.094 -0.276 1.00 0.00 H new ATOM 0 HG SER A 34 -8.580 -5.261 1.880 1.00 0.00 H new ATOM 109 N GLY A 35 -7.136 -8.223 -2.128 1.00 50.00 N ATOM 110 CA GLY A 35 -6.181 -8.526 -3.231 1.00 50.00 C ATOM 111 C GLY A 35 -4.820 -7.898 -2.920 1.00 50.00 C ATOM 112 O GLY A 35 -3.867 -8.064 -3.655 1.00 50.00 O ATOM 0 H GLY A 35 -7.211 -8.942 -1.408 1.00 50.00 H new ATOM 0 HA2 GLY A 35 -6.077 -9.605 -3.349 1.00 50.00 H new ATOM 0 HA3 GLY A 35 -6.565 -8.138 -4.175 1.00 50.00 H new ATOM 116 N ALA A 36 -4.719 -7.177 -1.835 1.00 50.00 N ATOM 117 CA ALA A 36 -3.417 -6.541 -1.481 1.00 50.00 C ATOM 118 C ALA A 36 -2.465 -7.582 -0.885 1.00 50.00 C ATOM 119 O ALA A 36 -2.884 -8.620 -0.413 1.00 50.00 O ATOM 120 CB ALA A 36 -3.765 -5.478 -0.440 1.00 0.00 C ATOM 0 H ALA A 36 -5.481 -7.001 -1.180 1.00 50.00 H new ATOM 0 HA ALA A 36 -2.917 -6.113 -2.350 1.00 50.00 H new ATOM 0 HB1 ALA A 36 -2.856 -4.963 -0.128 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -4.459 -4.758 -0.873 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -4.228 -5.953 0.425 1.00 0.00 H new ATOM 126 N ILE A 37 -1.189 -7.312 -0.902 1.00 50.00 N ATOM 127 CA ILE A 37 -0.217 -8.287 -0.333 1.00 50.00 C ATOM 128 C ILE A 37 0.354 -7.754 0.983 1.00 50.00 C ATOM 129 O ILE A 37 0.452 -6.561 1.191 1.00 50.00 O ATOM 130 CB ILE A 37 0.883 -8.415 -1.389 1.00 0.00 C ATOM 131 CG1 ILE A 37 1.621 -7.083 -1.527 1.00 0.00 C ATOM 132 CG2 ILE A 37 0.255 -8.788 -2.733 1.00 0.00 C ATOM 133 CD1 ILE A 37 3.108 -7.348 -1.775 1.00 0.00 C ATOM 0 H ILE A 37 -0.778 -6.460 -1.284 1.00 50.00 H new ATOM 0 HA ILE A 37 -0.677 -9.250 -0.111 1.00 50.00 H new ATOM 0 HB ILE A 37 1.587 -9.189 -1.085 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.201 -6.506 -2.351 1.00 0.00 H new ATOM 0 HG13 ILE A 37 1.492 -6.488 -0.623 1.00 0.00 H new ATOM 0 HG21 ILE A 37 1.037 -8.880 -3.487 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.271 -9.738 -2.638 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.449 -8.012 -3.033 1.00 0.00 H new ATOM 0 HD11 ILE A 37 3.635 -6.399 -1.874 1.00 0.00 H new ATOM 0 HD12 ILE A 37 3.523 -7.908 -0.937 1.00 0.00 H new ATOM 0 HD13 ILE A 37 3.227 -7.926 -2.692 1.00 0.00 H new ATOM 145 N CYS A 38 0.731 -8.629 1.875 1.00 50.00 N ATOM 146 CA CYS A 38 1.293 -8.170 3.176 1.00 50.00 C ATOM 147 C CYS A 38 2.809 -7.989 3.056 1.00 50.00 C ATOM 148 O CYS A 38 3.486 -8.761 2.406 1.00 50.00 O ATOM 149 CB CYS A 38 0.955 -9.284 4.167 1.00 0.00 C ATOM 150 SG CYS A 38 -0.843 -9.494 4.238 1.00 0.00 S ATOM 0 H CYS A 38 0.674 -9.641 1.759 1.00 50.00 H new ATOM 0 HA CYS A 38 0.884 -7.211 3.493 1.00 50.00 H new ATOM 0 HB2 CYS A 38 1.430 -10.216 3.861 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.344 -9.038 5.155 1.00 0.00 H new ATOM 155 N HIS A 39 3.346 -6.972 3.673 1.00 50.00 N ATOM 156 CA HIS A 39 4.816 -6.742 3.588 1.00 50.00 C ATOM 157 C HIS A 39 5.438 -6.769 4.986 1.00 50.00 C ATOM 158 O HIS A 39 4.922 -6.168 5.907 1.00 50.00 O ATOM 159 CB HIS A 39 4.965 -5.355 2.962 1.00 0.00 C ATOM 160 CG HIS A 39 6.397 -5.140 2.557 1.00 0.00 C ATOM 161 ND1 HIS A 39 7.327 -4.558 3.406 1.00 0.00 N ATOM 162 CD2 HIS A 39 7.076 -5.428 1.399 1.00 0.00 C ATOM 163 CE1 HIS A 39 8.502 -4.515 2.750 1.00 0.00 C ATOM 164 NE2 HIS A 39 8.404 -5.032 1.523 1.00 0.00 N ATOM 0 H HIS A 39 2.831 -6.291 4.232 1.00 50.00 H new ATOM 0 HA HIS A 39 5.320 -7.510 3.002 1.00 50.00 H new ATOM 0 HB2 HIS A 39 4.313 -5.264 2.094 1.00 0.00 H new ATOM 0 HB3 HIS A 39 4.658 -4.588 3.673 1.00 0.00 H new ATOM 0 HD1 HIS A 39 7.153 -4.224 4.354 1.00 0.00 H new ATOM 0 HD2 HIS A 39 6.645 -5.892 0.524 1.00 0.00 H new ATOM 0 HE1 HIS A 39 9.413 -4.111 3.166 1.00 0.00 H new ATOM 172 N PRO A 40 6.535 -7.468 5.094 1.00 50.00 N ATOM 173 CA PRO A 40 7.243 -7.576 6.393 1.00 50.00 C ATOM 174 C PRO A 40 7.917 -6.248 6.747 1.00 50.00 C ATOM 175 O PRO A 40 8.021 -5.356 5.929 1.00 50.00 O ATOM 176 CB PRO A 40 8.285 -8.664 6.143 1.00 0.00 C ATOM 177 CG PRO A 40 8.509 -8.650 4.664 1.00 0.00 C ATOM 178 CD PRO A 40 7.214 -8.216 4.029 1.00 0.00 C ATOM 0 HA PRO A 40 6.579 -7.811 7.225 1.00 50.00 H new ATOM 0 HB2 PRO A 40 9.208 -8.458 6.684 1.00 0.00 H new ATOM 0 HB3 PRO A 40 7.928 -9.637 6.479 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.316 -7.965 4.402 1.00 0.00 H new ATOM 0 HG3 PRO A 40 8.801 -9.638 4.308 1.00 0.00 H new ATOM 0 HD2 PRO A 40 7.388 -7.594 3.151 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.623 -9.071 3.701 1.00 0.00 H new ATOM 186 N VAL A 41 8.375 -6.113 7.962 1.00 50.00 N ATOM 187 CA VAL A 41 9.048 -4.848 8.378 1.00 50.00 C ATOM 188 C VAL A 41 8.084 -3.657 8.263 1.00 50.00 C ATOM 189 O VAL A 41 7.352 -3.356 9.186 1.00 50.00 O ATOM 190 CB VAL A 41 10.234 -4.694 7.423 1.00 0.00 C ATOM 191 CG1 VAL A 41 11.075 -3.489 7.847 1.00 0.00 C ATOM 192 CG2 VAL A 41 11.094 -5.958 7.474 1.00 0.00 C ATOM 0 H VAL A 41 8.312 -6.827 8.688 1.00 50.00 H new ATOM 0 HA VAL A 41 9.371 -4.878 9.419 1.00 50.00 H new ATOM 0 HB VAL A 41 9.868 -4.543 6.408 1.00 0.00 H new ATOM 0 HG11 VAL A 41 11.920 -3.378 7.168 1.00 0.00 H new ATOM 0 HG12 VAL A 41 10.462 -2.588 7.814 1.00 0.00 H new ATOM 0 HG13 VAL A 41 11.443 -3.641 8.862 1.00 0.00 H new ATOM 0 HG21 VAL A 41 11.939 -5.851 6.794 1.00 0.00 H new ATOM 0 HG22 VAL A 41 11.461 -6.107 8.489 1.00 0.00 H new ATOM 0 HG23 VAL A 41 10.495 -6.818 7.175 1.00 0.00 H new ATOM 202 N PHE A 42 8.077 -2.974 7.149 1.00 50.00 N ATOM 203 CA PHE A 42 7.161 -1.805 6.998 1.00 50.00 C ATOM 204 C PHE A 42 6.728 -1.652 5.537 1.00 50.00 C ATOM 205 O PHE A 42 7.465 -1.968 4.624 1.00 50.00 O ATOM 206 CB PHE A 42 7.993 -0.598 7.434 1.00 0.00 C ATOM 207 CG PHE A 42 9.029 -0.298 6.376 1.00 0.00 C ATOM 208 CD1 PHE A 42 8.662 0.386 5.210 1.00 0.00 C ATOM 209 CD2 PHE A 42 10.356 -0.708 6.557 1.00 0.00 C ATOM 210 CE1 PHE A 42 9.621 0.661 4.228 1.00 0.00 C ATOM 211 CE2 PHE A 42 11.314 -0.434 5.575 1.00 0.00 C ATOM 212 CZ PHE A 42 10.947 0.251 4.409 1.00 0.00 C ATOM 0 H PHE A 42 8.664 -3.174 6.339 1.00 50.00 H new ATOM 0 HA PHE A 42 6.251 -1.915 7.588 1.00 50.00 H new ATOM 0 HB2 PHE A 42 7.348 0.268 7.584 1.00 0.00 H new ATOM 0 HB3 PHE A 42 8.479 -0.802 8.388 1.00 0.00 H new ATOM 0 HD1 PHE A 42 7.639 0.701 5.069 1.00 0.00 H new ATOM 0 HD2 PHE A 42 10.640 -1.236 7.455 1.00 0.00 H new ATOM 0 HE1 PHE A 42 9.338 1.190 3.330 1.00 0.00 H new ATOM 0 HE2 PHE A 42 12.337 -0.751 5.716 1.00 0.00 H new ATOM 0 HZ PHE A 42 11.686 0.462 3.651 1.00 0.00 H new ATOM 222 N CYS A 43 5.540 -1.159 5.309 1.00 50.00 N ATOM 223 CA CYS A 43 5.063 -0.976 3.906 1.00 50.00 C ATOM 224 C CYS A 43 5.784 0.214 3.261 1.00 50.00 C ATOM 225 O CYS A 43 5.822 1.292 3.821 1.00 50.00 O ATOM 226 CB CYS A 43 3.566 -0.692 4.034 1.00 0.00 C ATOM 227 SG CYS A 43 2.712 -1.296 2.558 1.00 0.00 S ATOM 0 H CYS A 43 4.879 -0.875 6.032 1.00 50.00 H new ATOM 0 HA CYS A 43 5.260 -1.847 3.281 1.00 50.00 H new ATOM 0 HB2 CYS A 43 3.167 -1.179 4.924 1.00 0.00 H new ATOM 0 HB3 CYS A 43 3.396 0.378 4.153 1.00 0.00 H new ATOM 232 N PRO A 44 6.336 -0.023 2.099 1.00 50.00 N ATOM 233 CA PRO A 44 7.068 1.045 1.373 1.00 50.00 C ATOM 234 C PRO A 44 6.092 2.085 0.820 1.00 50.00 C ATOM 235 O PRO A 44 4.955 2.174 1.237 1.00 50.00 O ATOM 236 CB PRO A 44 7.763 0.298 0.239 1.00 0.00 C ATOM 237 CG PRO A 44 6.935 -0.926 0.024 1.00 0.00 C ATOM 238 CD PRO A 44 6.331 -1.289 1.358 1.00 0.00 C ATOM 0 HA PRO A 44 7.765 1.591 2.008 1.00 50.00 H new ATOM 0 HB2 PRO A 44 7.811 0.906 -0.664 1.00 0.00 H new ATOM 0 HB3 PRO A 44 8.788 0.040 0.505 1.00 0.00 H new ATOM 0 HG2 PRO A 44 6.155 -0.739 -0.715 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.547 -1.743 -0.358 1.00 0.00 H new ATOM 0 HD2 PRO A 44 5.321 -1.683 1.246 1.00 0.00 H new ATOM 0 HD3 PRO A 44 6.917 -2.054 1.868 1.00 0.00 H new ATOM 246 N ARG A 45 6.537 2.872 -0.115 1.00 50.00 N ATOM 247 CA ARG A 45 5.646 3.914 -0.703 1.00 50.00 C ATOM 248 C ARG A 45 4.904 3.349 -1.914 1.00 50.00 C ATOM 249 O ARG A 45 3.933 3.913 -2.380 1.00 50.00 O ATOM 250 CB ARG A 45 6.582 5.046 -1.126 1.00 0.00 C ATOM 251 CG ARG A 45 7.498 4.560 -2.250 1.00 0.00 C ATOM 252 CD ARG A 45 8.359 5.725 -2.743 1.00 0.00 C ATOM 253 NE ARG A 45 9.380 5.924 -1.676 1.00 0.00 N ATOM 254 CZ ARG A 45 10.636 6.074 -1.998 1.00 0.00 C ATOM 255 NH1 ARG A 45 10.956 6.625 -3.137 1.00 0.00 N ATOM 256 NH2 ARG A 45 11.571 5.671 -1.181 1.00 0.00 N ATOM 0 H ARG A 45 7.481 2.841 -0.500 1.00 50.00 H new ATOM 0 HA ARG A 45 4.889 4.256 0.002 1.00 50.00 H new ATOM 0 HB2 ARG A 45 6.002 5.905 -1.462 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.177 5.377 -0.275 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.133 3.750 -1.892 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.904 4.160 -3.071 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.827 5.493 -3.700 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.761 6.624 -2.890 1.00 0.00 H new ATOM 0 HE ARG A 45 9.098 5.943 -0.696 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.225 6.938 -3.775 1.00 0.00 H new ATOM 0 HH12 ARG A 45 11.937 6.742 -3.389 1.00 0.00 H new ATOM 0 HH21 ARG A 45 11.320 5.239 -0.292 1.00 0.00 H new ATOM 0 HH22 ARG A 45 12.553 5.788 -1.432 1.00 0.00 H new ATOM 270 N ARG A 46 5.350 2.236 -2.428 1.00 50.00 N ATOM 271 CA ARG A 46 4.667 1.634 -3.607 1.00 50.00 C ATOM 272 C ARG A 46 3.332 1.017 -3.185 1.00 50.00 C ATOM 273 O ARG A 46 2.387 0.981 -3.944 1.00 50.00 O ATOM 274 CB ARG A 46 5.623 0.551 -4.111 1.00 0.00 C ATOM 275 CG ARG A 46 6.875 1.203 -4.700 1.00 0.00 C ATOM 276 CD ARG A 46 7.817 0.112 -5.213 1.00 0.00 C ATOM 277 NE ARG A 46 8.248 -0.621 -3.989 1.00 0.00 N ATOM 278 CZ ARG A 46 9.025 -1.665 -4.093 1.00 0.00 C ATOM 279 NH1 ARG A 46 8.661 -2.681 -4.827 1.00 0.00 N ATOM 280 NH2 ARG A 46 10.166 -1.691 -3.461 1.00 0.00 N ATOM 0 H ARG A 46 6.158 1.718 -2.082 1.00 50.00 H new ATOM 0 HA ARG A 46 4.447 2.373 -4.378 1.00 50.00 H new ATOM 0 HB2 ARG A 46 5.898 -0.114 -3.293 1.00 0.00 H new ATOM 0 HB3 ARG A 46 5.130 -0.060 -4.867 1.00 0.00 H new ATOM 0 HG2 ARG A 46 6.601 1.875 -5.513 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.376 1.806 -3.943 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.310 -0.551 -5.914 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.670 0.540 -5.739 1.00 0.00 H new ATOM 0 HE ARG A 46 7.936 -0.307 -3.070 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.768 -2.660 -5.320 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.269 -3.496 -4.907 1.00 0.00 H new ATOM 0 HH21 ARG A 46 10.449 -0.897 -2.887 1.00 0.00 H new ATOM 0 HH22 ARG A 46 10.775 -2.506 -3.541 1.00 0.00 H new ATOM 294 N TYR A 47 3.248 0.531 -1.976 1.00 50.00 N ATOM 295 CA TYR A 47 1.973 -0.084 -1.509 1.00 50.00 C ATOM 296 C TYR A 47 1.351 0.762 -0.396 1.00 50.00 C ATOM 297 O TYR A 47 2.044 1.373 0.393 1.00 50.00 O ATOM 298 CB TYR A 47 2.359 -1.459 -0.961 1.00 0.00 C ATOM 299 CG TYR A 47 2.961 -2.309 -2.055 1.00 0.00 C ATOM 300 CD1 TYR A 47 4.183 -1.948 -2.634 1.00 0.00 C ATOM 301 CD2 TYR A 47 2.297 -3.462 -2.488 1.00 0.00 C ATOM 302 CE1 TYR A 47 4.740 -2.738 -3.647 1.00 0.00 C ATOM 303 CE2 TYR A 47 2.853 -4.253 -3.499 1.00 0.00 C ATOM 304 CZ TYR A 47 4.074 -3.891 -4.080 1.00 0.00 C ATOM 305 OH TYR A 47 4.622 -4.671 -5.078 1.00 0.00 O ATOM 0 H TYR A 47 4.006 0.533 -1.293 1.00 50.00 H new ATOM 0 HA TYR A 47 1.242 -0.153 -2.314 1.00 50.00 H new ATOM 0 HB2 TYR A 47 3.073 -1.346 -0.145 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.480 -1.954 -0.549 1.00 0.00 H new ATOM 0 HD1 TYR A 47 4.697 -1.059 -2.299 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.354 -3.742 -2.041 1.00 0.00 H new ATOM 0 HE1 TYR A 47 5.683 -2.458 -4.094 1.00 0.00 H new ATOM 0 HE2 TYR A 47 2.340 -5.143 -3.831 1.00 0.00 H new ATOM 0 HH TYR A 47 4.033 -5.433 -5.258 1.00 0.00 H new ATOM 315 N LYS A 48 0.049 0.788 -0.315 1.00 50.00 N ATOM 316 CA LYS A 48 -0.615 1.581 0.758 1.00 50.00 C ATOM 317 C LYS A 48 -0.892 0.686 1.968 1.00 50.00 C ATOM 318 O LYS A 48 -1.052 -0.512 1.842 1.00 50.00 O ATOM 319 CB LYS A 48 -1.923 2.074 0.139 1.00 0.00 C ATOM 320 CG LYS A 48 -1.614 3.124 -0.931 1.00 0.00 C ATOM 321 CD LYS A 48 -2.923 3.735 -1.437 1.00 0.00 C ATOM 322 CE LYS A 48 -2.656 4.521 -2.723 1.00 0.00 C ATOM 323 NZ LYS A 48 -1.905 5.731 -2.282 1.00 0.00 N ATOM 0 H LYS A 48 -0.584 0.295 -0.945 1.00 50.00 H new ATOM 0 HA LYS A 48 0.001 2.410 1.107 1.00 50.00 H new ATOM 0 HB2 LYS A 48 -2.467 1.239 -0.302 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -2.565 2.502 0.910 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.972 3.902 -0.518 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.069 2.668 -1.758 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.655 2.949 -1.624 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.347 4.392 -0.678 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.075 3.932 -3.433 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.587 4.793 -3.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -1.905 6.437 -3.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -2.361 6.134 -1.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -0.925 5.467 -2.054 1.00 0.00 H new ATOM 337 N GLN A 49 -0.945 1.253 3.143 1.00 50.00 N ATOM 338 CA GLN A 49 -1.208 0.425 4.356 1.00 50.00 C ATOM 339 C GLN A 49 -2.707 0.366 4.653 1.00 50.00 C ATOM 340 O GLN A 49 -3.263 1.255 5.268 1.00 50.00 O ATOM 341 CB GLN A 49 -0.468 1.136 5.489 1.00 0.00 C ATOM 342 CG GLN A 49 -0.589 0.311 6.772 1.00 0.00 C ATOM 343 CD GLN A 49 0.243 0.962 7.879 1.00 0.00 C ATOM 344 OE1 GLN A 49 1.114 1.765 7.607 1.00 0.00 O ATOM 345 NE2 GLN A 49 0.011 0.647 9.124 1.00 0.00 N ATOM 0 H GLN A 49 -0.818 2.250 3.316 1.00 50.00 H new ATOM 0 HA GLN A 49 -0.873 -0.604 4.228 1.00 50.00 H new ATOM 0 HB2 GLN A 49 0.582 1.268 5.226 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.886 2.131 5.643 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -1.633 0.246 7.078 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -0.245 -0.708 6.595 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -0.720 -0.027 9.352 1.00 0.00 H new ATOM 0 HE22 GLN A 49 0.561 1.075 9.869 1.00 0.00 H new ATOM 354 N ILE A 50 -3.363 -0.679 4.231 1.00 50.00 N ATOM 355 CA ILE A 50 -4.824 -0.796 4.501 1.00 50.00 C ATOM 356 C ILE A 50 -5.064 -0.888 6.009 1.00 50.00 C ATOM 357 O ILE A 50 -6.061 -0.418 6.520 1.00 50.00 O ATOM 358 CB ILE A 50 -5.255 -2.088 3.806 1.00 0.00 C ATOM 359 CG1 ILE A 50 -5.077 -1.937 2.295 1.00 0.00 C ATOM 360 CG2 ILE A 50 -6.726 -2.371 4.120 1.00 0.00 C ATOM 361 CD1 ILE A 50 -5.386 -3.268 1.608 1.00 0.00 C ATOM 0 H ILE A 50 -2.952 -1.455 3.712 1.00 50.00 H new ATOM 0 HA ILE A 50 -5.387 0.063 4.137 1.00 50.00 H new ATOM 0 HB ILE A 50 -4.642 -2.915 4.164 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -5.739 -1.158 1.916 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -4.057 -1.627 2.068 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -7.033 -3.292 3.625 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -6.854 -2.478 5.197 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -7.340 -1.544 3.762 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -5.259 -3.160 0.531 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -4.706 -4.035 1.978 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -6.414 -3.559 1.825 1.00 0.00 H new ATOM 373 N GLY A 51 -4.152 -1.487 6.726 1.00 50.00 N ATOM 374 CA GLY A 51 -4.322 -1.607 8.200 1.00 50.00 C ATOM 375 C GLY A 51 -3.320 -2.626 8.746 1.00 50.00 C ATOM 376 O GLY A 51 -2.178 -2.309 9.010 1.00 50.00 O ATOM 0 H GLY A 51 -3.296 -1.898 6.353 1.00 50.00 H new ATOM 0 HA2 GLY A 51 -4.168 -0.638 8.675 1.00 50.00 H new ATOM 0 HA3 GLY A 51 -5.340 -1.919 8.436 1.00 50.00 H new ATOM 380 N THR A 52 -3.740 -3.848 8.914 1.00 50.00 N ATOM 381 CA THR A 52 -2.813 -4.891 9.442 1.00 50.00 C ATOM 382 C THR A 52 -3.120 -6.246 8.798 1.00 50.00 C ATOM 383 O THR A 52 -4.249 -6.694 8.786 1.00 50.00 O ATOM 384 CB THR A 52 -3.092 -4.949 10.945 1.00 0.00 C ATOM 385 OG1 THR A 52 -4.493 -5.046 11.160 1.00 0.00 O ATOM 386 CG2 THR A 52 -2.557 -3.685 11.621 1.00 0.00 C ATOM 0 H THR A 52 -4.685 -4.172 8.709 1.00 50.00 H new ATOM 0 HA THR A 52 -1.770 -4.659 9.226 1.00 50.00 H new ATOM 0 HB THR A 52 -2.595 -5.820 11.371 1.00 0.00 H new ATOM 0 HG1 THR A 52 -4.908 -5.515 10.406 1.00 0.00 H new ATOM 0 HG21 THR A 52 -2.758 -3.732 12.691 1.00 0.00 H new ATOM 0 HG22 THR A 52 -1.482 -3.612 11.457 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.049 -2.810 11.197 1.00 0.00 H new ATOM 394 N CYS A 53 -2.127 -6.906 8.271 1.00 50.00 N ATOM 395 CA CYS A 53 -2.373 -8.233 7.641 1.00 50.00 C ATOM 396 C CYS A 53 -2.914 -9.205 8.686 1.00 50.00 C ATOM 397 O CYS A 53 -3.891 -9.896 8.470 1.00 50.00 O ATOM 398 CB CYS A 53 -1.003 -8.697 7.154 1.00 0.00 C ATOM 399 SG CYS A 53 -1.195 -10.164 6.111 1.00 0.00 S ATOM 0 H CYS A 53 -1.159 -6.586 8.249 1.00 50.00 H new ATOM 0 HA CYS A 53 -3.101 -8.182 6.831 1.00 50.00 H new ATOM 0 HB2 CYS A 53 -0.516 -7.900 6.592 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.361 -8.925 8.005 1.00 0.00 H new ATOM 404 N GLY A 54 -2.278 -9.257 9.817 1.00 50.00 N ATOM 405 CA GLY A 54 -2.731 -10.177 10.896 1.00 50.00 C ATOM 406 C GLY A 54 -1.541 -11.000 11.399 1.00 50.00 C ATOM 407 O GLY A 54 -1.680 -11.844 12.262 1.00 50.00 O ATOM 0 H GLY A 54 -1.456 -8.698 10.045 1.00 50.00 H new ATOM 0 HA2 GLY A 54 -3.165 -9.606 11.717 1.00 50.00 H new ATOM 0 HA3 GLY A 54 -3.512 -10.839 10.520 1.00 50.00 H new ATOM 411 N LEU A 55 -0.372 -10.759 10.868 1.00 50.00 N ATOM 412 CA LEU A 55 0.825 -11.527 11.317 1.00 50.00 C ATOM 413 C LEU A 55 1.710 -10.652 12.207 1.00 50.00 C ATOM 414 O LEU A 55 1.842 -9.465 11.981 1.00 50.00 O ATOM 415 CB LEU A 55 1.560 -11.899 10.029 1.00 0.00 C ATOM 416 CG LEU A 55 0.673 -12.817 9.185 1.00 0.00 C ATOM 417 CD1 LEU A 55 1.317 -13.028 7.813 1.00 0.00 C ATOM 418 CD2 LEU A 55 0.519 -14.166 9.888 1.00 0.00 C ATOM 0 H LEU A 55 -0.195 -10.064 10.143 1.00 50.00 H new ATOM 0 HA LEU A 55 0.558 -12.406 11.903 1.00 50.00 H new ATOM 0 HB2 LEU A 55 1.810 -10.999 9.467 1.00 0.00 H new ATOM 0 HB3 LEU A 55 2.500 -12.399 10.265 1.00 0.00 H new ATOM 0 HG LEU A 55 -0.308 -12.359 9.060 1.00 0.00 H new ATOM 0 HD11 LEU A 55 0.686 -13.682 7.211 1.00 0.00 H new ATOM 0 HD12 LEU A 55 1.427 -12.067 7.311 1.00 0.00 H new ATOM 0 HD13 LEU A 55 2.298 -13.486 7.938 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -0.113 -14.820 9.287 1.00 0.00 H new ATOM 0 HD22 LEU A 55 1.500 -14.625 10.014 1.00 0.00 H new ATOM 0 HD23 LEU A 55 0.060 -14.017 10.865 1.00 0.00 H new ATOM 430 N PRO A 56 2.285 -11.275 13.197 1.00 50.00 N ATOM 431 CA PRO A 56 3.168 -10.553 14.144 1.00 50.00 C ATOM 432 C PRO A 56 4.509 -10.214 13.483 1.00 50.00 C ATOM 433 O PRO A 56 5.502 -10.880 13.699 1.00 50.00 O ATOM 434 CB PRO A 56 3.362 -11.551 15.281 1.00 0.00 C ATOM 435 CG PRO A 56 3.134 -12.895 14.661 1.00 0.00 C ATOM 436 CD PRO A 56 2.166 -12.700 13.524 1.00 0.00 C ATOM 0 HA PRO A 56 2.749 -9.604 14.479 1.00 50.00 H new ATOM 0 HB2 PRO A 56 4.364 -11.477 15.705 1.00 0.00 H new ATOM 0 HB3 PRO A 56 2.658 -11.366 16.093 1.00 0.00 H new ATOM 0 HG2 PRO A 56 4.072 -13.317 14.300 1.00 0.00 H new ATOM 0 HG3 PRO A 56 2.731 -13.594 15.394 1.00 0.00 H new ATOM 0 HD2 PRO A 56 2.421 -13.328 12.670 1.00 0.00 H new ATOM 0 HD3 PRO A 56 1.149 -12.959 13.817 1.00 0.00 H new ATOM 444 N GLY A 57 4.550 -9.179 12.686 1.00 50.00 N ATOM 445 CA GLY A 57 5.834 -8.804 12.028 1.00 50.00 C ATOM 446 C GLY A 57 5.587 -8.388 10.575 1.00 50.00 C ATOM 447 O GLY A 57 6.498 -7.991 9.876 1.00 50.00 O ATOM 0 H GLY A 57 3.754 -8.581 12.464 1.00 50.00 H new ATOM 0 HA2 GLY A 57 6.304 -7.985 12.573 1.00 50.00 H new ATOM 0 HA3 GLY A 57 6.526 -9.646 12.060 1.00 50.00 H new ATOM 451 N THR A 58 4.371 -8.471 10.110 1.00 50.00 N ATOM 452 CA THR A 58 4.095 -8.073 8.698 1.00 50.00 C ATOM 453 C THR A 58 3.048 -6.959 8.651 1.00 50.00 C ATOM 454 O THR A 58 2.293 -6.761 9.581 1.00 50.00 O ATOM 455 CB THR A 58 3.558 -9.335 8.022 1.00 0.00 C ATOM 456 OG1 THR A 58 4.186 -10.478 8.583 1.00 0.00 O ATOM 457 CG2 THR A 58 3.851 -9.272 6.523 1.00 0.00 C ATOM 0 H THR A 58 3.562 -8.794 10.640 1.00 50.00 H new ATOM 0 HA THR A 58 4.987 -7.692 8.202 1.00 50.00 H new ATOM 0 HB THR A 58 2.481 -9.402 8.179 1.00 0.00 H new ATOM 0 HG1 THR A 58 3.840 -11.287 8.151 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.469 -10.171 6.039 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.366 -8.395 6.094 1.00 0.00 H new ATOM 0 HG23 THR A 58 4.927 -9.205 6.365 1.00 0.00 H new ATOM 465 N LYS A 59 2.995 -6.234 7.567 1.00 50.00 N ATOM 466 CA LYS A 59 1.992 -5.137 7.450 1.00 50.00 C ATOM 467 C LYS A 59 1.228 -5.268 6.129 1.00 50.00 C ATOM 468 O LYS A 59 1.810 -5.299 5.063 1.00 50.00 O ATOM 469 CB LYS A 59 2.808 -3.844 7.472 1.00 0.00 C ATOM 470 CG LYS A 59 1.860 -2.644 7.404 1.00 0.00 C ATOM 471 CD LYS A 59 1.074 -2.541 8.713 1.00 0.00 C ATOM 472 CE LYS A 59 2.004 -2.064 9.831 1.00 0.00 C ATOM 473 NZ LYS A 59 1.174 -2.117 11.066 1.00 0.00 N ATOM 0 H LYS A 59 3.603 -6.354 6.757 1.00 50.00 H new ATOM 0 HA LYS A 59 1.255 -5.162 8.252 1.00 50.00 H new ATOM 0 HB2 LYS A 59 3.409 -3.796 8.380 1.00 0.00 H new ATOM 0 HB3 LYS A 59 3.500 -3.823 6.630 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.427 -1.728 7.234 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.175 -2.755 6.564 1.00 0.00 H new ATOM 0 HD2 LYS A 59 0.242 -1.846 8.596 1.00 0.00 H new ATOM 0 HD3 LYS A 59 0.646 -3.510 8.970 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.881 -2.705 9.916 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.365 -1.053 9.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 1.742 -1.804 11.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 0.350 -1.492 10.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 0.850 -3.092 11.225 1.00 0.00 H new ATOM 487 N CYS A 60 -0.073 -5.349 6.191 1.00 50.00 N ATOM 488 CA CYS A 60 -0.874 -5.485 4.941 1.00 50.00 C ATOM 489 C CYS A 60 -0.525 -4.362 3.959 1.00 50.00 C ATOM 490 O CYS A 60 -0.531 -3.197 4.303 1.00 50.00 O ATOM 491 CB CYS A 60 -2.332 -5.373 5.392 1.00 0.00 C ATOM 492 SG CYS A 60 -3.427 -5.790 4.019 1.00 0.00 S ATOM 0 H CYS A 60 -0.616 -5.327 7.054 1.00 50.00 H new ATOM 0 HA CYS A 60 -0.677 -6.425 4.425 1.00 50.00 H new ATOM 0 HB2 CYS A 60 -2.515 -6.043 6.232 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -2.538 -4.361 5.740 1.00 0.00 H new ATOM 497 N CYS A 61 -0.221 -4.705 2.737 1.00 50.00 N ATOM 498 CA CYS A 61 0.127 -3.661 1.730 1.00 50.00 C ATOM 499 C CYS A 61 -0.709 -3.855 0.461 1.00 50.00 C ATOM 500 O CYS A 61 -1.036 -4.964 0.086 1.00 50.00 O ATOM 501 CB CYS A 61 1.613 -3.876 1.432 1.00 0.00 C ATOM 502 SG CYS A 61 2.601 -3.294 2.832 1.00 0.00 S ATOM 0 H CYS A 61 -0.198 -5.664 2.392 1.00 50.00 H new ATOM 0 HA CYS A 61 -0.073 -2.653 2.093 1.00 50.00 H new ATOM 0 HB2 CYS A 61 1.809 -4.933 1.250 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.894 -3.339 0.526 1.00 0.00 H new ATOM 507 N LYS A 62 -1.061 -2.786 -0.201 1.00 50.00 N ATOM 508 CA LYS A 62 -1.882 -2.912 -1.441 1.00 50.00 C ATOM 509 C LYS A 62 -1.190 -2.211 -2.616 1.00 50.00 C ATOM 510 O LYS A 62 -0.565 -1.182 -2.456 1.00 50.00 O ATOM 511 CB LYS A 62 -3.202 -2.220 -1.109 1.00 0.00 C ATOM 512 CG LYS A 62 -4.205 -2.463 -2.238 1.00 0.00 C ATOM 513 CD LYS A 62 -5.484 -1.671 -1.964 1.00 0.00 C ATOM 514 CE LYS A 62 -6.587 -2.141 -2.915 1.00 0.00 C ATOM 515 NZ LYS A 62 -7.748 -1.251 -2.628 1.00 0.00 N ATOM 0 H LYS A 62 -0.816 -1.831 0.062 1.00 50.00 H new ATOM 0 HA LYS A 62 -2.025 -3.952 -1.736 1.00 50.00 H new ATOM 0 HB2 LYS A 62 -3.598 -2.602 -0.168 1.00 0.00 H new ATOM 0 HB3 LYS A 62 -3.040 -1.150 -0.976 1.00 0.00 H new ATOM 0 HG2 LYS A 62 -3.775 -2.160 -3.192 1.00 0.00 H new ATOM 0 HG3 LYS A 62 -4.432 -3.526 -2.314 1.00 0.00 H new ATOM 0 HD2 LYS A 62 -5.797 -1.811 -0.929 1.00 0.00 H new ATOM 0 HD3 LYS A 62 -5.301 -0.605 -2.100 1.00 0.00 H new ATOM 0 HE2 LYS A 62 -6.273 -2.057 -3.956 1.00 0.00 H new ATOM 0 HE3 LYS A 62 -6.839 -3.187 -2.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -8.546 -1.512 -3.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -8.029 -1.357 -1.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -7.481 -0.262 -2.809 1.00 0.00 H new ATOM 529 N LYS A 63 -1.300 -2.763 -3.795 1.00 50.00 N ATOM 530 CA LYS A 63 -0.651 -2.132 -4.980 1.00 50.00 C ATOM 531 C LYS A 63 -1.439 -0.896 -5.424 1.00 50.00 C ATOM 532 O LYS A 63 -2.632 -0.808 -5.207 1.00 50.00 O ATOM 533 CB LYS A 63 -0.684 -3.207 -6.067 1.00 0.00 C ATOM 534 CG LYS A 63 0.171 -4.399 -5.633 1.00 0.00 C ATOM 535 CD LYS A 63 0.350 -5.353 -6.814 1.00 0.00 C ATOM 536 CE LYS A 63 1.145 -6.581 -6.364 1.00 0.00 C ATOM 537 NZ LYS A 63 1.525 -7.271 -7.629 1.00 0.00 N ATOM 0 H LYS A 63 -1.812 -3.624 -3.988 1.00 50.00 H new ATOM 0 HA LYS A 63 0.364 -1.798 -4.765 1.00 50.00 H new ATOM 0 HB2 LYS A 63 -1.710 -3.528 -6.245 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -0.310 -2.801 -7.007 1.00 0.00 H new ATOM 0 HG2 LYS A 63 1.143 -4.054 -5.280 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.305 -4.918 -4.801 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -0.623 -5.658 -7.199 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.871 -4.848 -7.627 1.00 0.00 H new ATOM 0 HE2 LYS A 63 2.026 -6.294 -5.790 1.00 0.00 H new ATOM 0 HE3 LYS A 63 0.545 -7.229 -5.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 2.074 -8.126 -7.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 0.666 -7.538 -8.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 2.101 -6.632 -8.214 1.00 0.00 H new ATOM 551 N PRO A 64 -0.738 0.020 -6.033 1.00 50.00 N ATOM 552 CA PRO A 64 -1.372 1.269 -6.516 1.00 50.00 C ATOM 553 C PRO A 64 -2.219 0.992 -7.762 1.00 50.00 C ATOM 554 O PRO A 64 -2.908 -0.015 -7.772 1.00 99.99 O ATOM 555 CB PRO A 64 -0.184 2.164 -6.856 1.00 0.00 C ATOM 556 CG PRO A 64 0.945 1.223 -7.138 1.00 0.00 C ATOM 557 CD PRO A 64 0.699 -0.023 -6.325 1.00 0.00 C ATOM 558 OXT PRO A 64 -2.162 1.791 -8.682 1.00 50.00 O ATOM 0 HA PRO A 64 -2.044 1.719 -5.785 1.00 50.00 H new ATOM 0 HB2 PRO A 64 -0.399 2.792 -7.720 1.00 0.00 H new ATOM 0 HB3 PRO A 64 0.056 2.831 -6.028 1.00 0.00 H new ATOM 0 HG2 PRO A 64 0.992 0.986 -8.201 1.00 0.00 H new ATOM 0 HG3 PRO A 64 1.900 1.676 -6.870 1.00 0.00 H new ATOM 0 HD2 PRO A 64 0.966 -0.921 -6.881 1.00 0.00 H new ATOM 0 HD3 PRO A 64 1.292 -0.026 -5.410 1.00 0.00 H new TER 566 PRO A 64