USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 394 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 MET CE :methyl -132:sc= -0.73 (180deg=-5.49!) USER MOD Set 1.2: A 69 HIS : no HD1:sc= -0.0775 K(o=-0.81,f=-2.3) USER MOD Set 2.1: A 45 MET CE :methyl 179:sc= -2.03 (180deg=-1.84) USER MOD Set 2.2: A 51 TYR OH : rot 38:sc= 0.0409 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 100:sc= -0.0741 USER MOD Single : A 40 MET CE :methyl -118:sc= -0.21 (180deg=-2.19!) USER MOD Single : A 42 TYR OH : rot 82:sc= 0.969 USER MOD Single : A 48 GLN : amide:sc= -0.173 X(o=-0.17,f=-0.17) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 65 HIS : no HD1:sc= -1.21 K(o=-1.2,f=-2.4) USER MOD Single : A 70 MET CE :methyl -122:sc= -0.357 (180deg=-1.69) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -0.331 -9.431 0.727 1.00 0.00 N ATOM 67 CA LYS A 8 -1.367 -9.270 -0.287 1.00 0.00 C ATOM 68 C LYS A 8 -0.873 -8.396 -1.435 1.00 0.00 C ATOM 69 O LYS A 8 0.182 -7.768 -1.341 1.00 0.00 O ATOM 70 CB LYS A 8 -2.624 -8.654 0.332 1.00 0.00 C ATOM 71 CG LYS A 8 -3.913 -9.113 -0.327 1.00 0.00 C ATOM 72 CD LYS A 8 -5.078 -9.085 0.648 1.00 0.00 C ATOM 73 CE LYS A 8 -5.375 -7.670 1.121 1.00 0.00 C ATOM 74 NZ LYS A 8 -6.794 -7.514 1.547 1.00 0.00 N ATOM 0 HA LYS A 8 -1.610 -10.256 -0.682 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.658 -8.906 1.392 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.558 -7.568 0.264 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.135 -8.471 -1.180 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.785 -10.124 -0.714 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.964 -9.504 0.170 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.850 -9.717 1.507 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.716 -7.419 1.953 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.157 -6.965 0.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.956 -6.536 1.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.422 -7.729 0.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.995 -8.168 2.330 1.00 0.00 H new ATOM 88 N ILE A 9 -1.643 -8.358 -2.518 1.00 0.00 N ATOM 89 CA ILE A 9 -1.284 -7.559 -3.682 1.00 0.00 C ATOM 90 C ILE A 9 -2.410 -6.603 -4.061 1.00 0.00 C ATOM 91 O ILE A 9 -3.519 -7.031 -4.383 1.00 0.00 O ATOM 92 CB ILE A 9 -0.951 -8.448 -4.895 1.00 0.00 C ATOM 93 CG1 ILE A 9 0.050 -9.535 -4.498 1.00 0.00 C ATOM 94 CG2 ILE A 9 -0.401 -7.605 -6.035 1.00 0.00 C ATOM 95 CD1 ILE A 9 0.414 -10.465 -5.634 1.00 0.00 C ATOM 0 H ILE A 9 -2.519 -8.872 -2.613 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.399 -6.985 -3.409 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.867 -8.930 -5.236 1.00 0.00 H new ATOM 0 HG12 ILE A 9 0.957 -9.062 -4.121 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.368 -10.121 -3.679 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.171 -8.248 -6.885 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.144 -6.864 -6.331 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.506 -7.098 -5.707 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.127 -11.210 -5.280 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.484 -10.966 -5.996 1.00 0.00 H new ATOM 0 HD13 ILE A 9 0.862 -9.891 -6.445 1.00 0.00 H new ATOM 107 N MET A 10 -2.118 -5.307 -4.022 1.00 0.00 N ATOM 108 CA MET A 10 -3.106 -4.291 -4.364 1.00 0.00 C ATOM 109 C MET A 10 -2.517 -3.263 -5.325 1.00 0.00 C ATOM 110 O MET A 10 -1.298 -3.126 -5.432 1.00 0.00 O ATOM 111 CB MET A 10 -3.610 -3.593 -3.099 1.00 0.00 C ATOM 112 CG MET A 10 -4.162 -4.551 -2.056 1.00 0.00 C ATOM 113 SD MET A 10 -5.964 -4.537 -1.984 1.00 0.00 S ATOM 114 CE MET A 10 -6.264 -2.900 -1.322 1.00 0.00 C ATOM 0 H MET A 10 -1.206 -4.936 -3.757 1.00 0.00 H new ATOM 0 HA MET A 10 -3.944 -4.785 -4.856 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.793 -3.021 -2.659 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.387 -2.879 -3.373 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.819 -5.561 -2.279 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.761 -4.287 -1.077 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.976 -2.965 -0.499 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.327 -2.477 -0.959 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.671 -2.260 -2.105 1.00 0.00 H new ATOM 124 N ILE A 11 -3.390 -2.543 -6.022 1.00 0.00 N ATOM 125 CA ILE A 11 -2.956 -1.528 -6.974 1.00 0.00 C ATOM 126 C ILE A 11 -3.496 -0.153 -6.595 1.00 0.00 C ATOM 127 O ILE A 11 -4.639 -0.023 -6.158 1.00 0.00 O ATOM 128 CB ILE A 11 -3.409 -1.868 -8.406 1.00 0.00 C ATOM 129 CG1 ILE A 11 -2.658 -3.097 -8.923 1.00 0.00 C ATOM 130 CG2 ILE A 11 -3.187 -0.678 -9.328 1.00 0.00 C ATOM 131 CD1 ILE A 11 -3.239 -3.667 -10.198 1.00 0.00 C ATOM 0 H ILE A 11 -4.402 -2.644 -5.945 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.867 -1.510 -6.941 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.475 -2.097 -8.390 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.615 -2.830 -9.096 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.666 -3.868 -8.153 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.512 -0.934 -10.337 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.762 0.175 -8.967 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.128 -0.421 -9.342 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.657 -4.536 -10.507 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.273 -3.966 -10.025 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.206 -2.911 -10.983 1.00 0.00 H new ATOM 143 N ALA A 12 -2.665 0.870 -6.767 1.00 0.00 N ATOM 144 CA ALA A 12 -3.060 2.236 -6.447 1.00 0.00 C ATOM 145 C ALA A 12 -4.037 2.783 -7.483 1.00 0.00 C ATOM 146 O ALA A 12 -3.637 3.182 -8.576 1.00 0.00 O ATOM 147 CB ALA A 12 -1.834 3.132 -6.351 1.00 0.00 C ATOM 0 H ALA A 12 -1.715 0.778 -7.126 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.564 2.224 -5.481 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.144 4.149 -6.112 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.172 2.761 -5.568 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.306 3.129 -7.304 1.00 0.00 H new ATOM 153 N ALA A 13 -5.318 2.797 -7.132 1.00 0.00 N ATOM 154 CA ALA A 13 -6.351 3.296 -8.032 1.00 0.00 C ATOM 155 C ALA A 13 -6.097 4.752 -8.405 1.00 0.00 C ATOM 156 O ALA A 13 -6.589 5.237 -9.425 1.00 0.00 O ATOM 157 CB ALA A 13 -7.724 3.144 -7.394 1.00 0.00 C ATOM 0 H ALA A 13 -5.666 2.469 -6.231 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.320 2.704 -8.946 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.486 3.520 -8.076 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.913 2.091 -7.184 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.758 3.711 -6.464 1.00 0.00 H new ATOM 163 N LEU A 14 -5.328 5.446 -7.574 1.00 0.00 N ATOM 164 CA LEU A 14 -5.009 6.848 -7.816 1.00 0.00 C ATOM 165 C LEU A 14 -3.550 7.141 -7.482 1.00 0.00 C ATOM 166 O LEU A 14 -2.892 6.361 -6.792 1.00 0.00 O ATOM 167 CB LEU A 14 -5.925 7.751 -6.988 1.00 0.00 C ATOM 168 CG LEU A 14 -7.427 7.567 -7.209 1.00 0.00 C ATOM 169 CD1 LEU A 14 -8.172 7.625 -5.885 1.00 0.00 C ATOM 170 CD2 LEU A 14 -7.958 8.622 -8.168 1.00 0.00 C ATOM 0 H LEU A 14 -4.913 5.060 -6.726 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.168 7.053 -8.875 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.710 7.583 -5.933 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.671 8.789 -7.204 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.592 6.585 -7.653 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.239 7.492 -6.062 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.811 6.832 -5.230 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.000 8.592 -5.413 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.028 8.476 -8.314 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.781 9.614 -7.752 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.446 8.533 -9.126 1.00 0.00 H new ATOM 182 N ASP A 15 -3.051 8.270 -7.973 1.00 0.00 N ATOM 183 CA ASP A 15 -1.670 8.668 -7.723 1.00 0.00 C ATOM 184 C ASP A 15 -1.544 9.378 -6.379 1.00 0.00 C ATOM 185 O ASP A 15 -1.906 10.548 -6.247 1.00 0.00 O ATOM 186 CB ASP A 15 -1.169 9.579 -8.845 1.00 0.00 C ATOM 187 CG ASP A 15 -2.100 10.747 -9.102 1.00 0.00 C ATOM 188 OD1 ASP A 15 -3.106 10.558 -9.818 1.00 0.00 O ATOM 189 OD2 ASP A 15 -1.824 11.850 -8.586 1.00 0.00 O ATOM 0 H ASP A 15 -3.582 8.926 -8.546 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.057 7.767 -7.696 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.179 9.957 -8.588 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.060 8.997 -9.760 1.00 0.00 H new ATOM 194 N TYR A 16 -1.030 8.664 -5.384 1.00 0.00 N ATOM 195 CA TYR A 16 -0.860 9.225 -4.049 1.00 0.00 C ATOM 196 C TYR A 16 0.532 9.828 -3.885 1.00 0.00 C ATOM 197 O TYR A 16 1.539 9.124 -3.963 1.00 0.00 O ATOM 198 CB TYR A 16 -1.089 8.148 -2.987 1.00 0.00 C ATOM 199 CG TYR A 16 -1.115 8.686 -1.575 1.00 0.00 C ATOM 200 CD1 TYR A 16 -1.789 9.862 -1.270 1.00 0.00 C ATOM 201 CD2 TYR A 16 -0.463 8.019 -0.544 1.00 0.00 C ATOM 202 CE1 TYR A 16 -1.814 10.358 0.019 1.00 0.00 C ATOM 203 CE2 TYR A 16 -0.485 8.507 0.748 1.00 0.00 C ATOM 204 CZ TYR A 16 -1.161 9.677 1.025 1.00 0.00 C ATOM 205 OH TYR A 16 -1.184 10.167 2.310 1.00 0.00 O ATOM 0 H TYR A 16 -0.724 7.695 -5.477 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.598 10.017 -3.919 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.033 7.643 -3.192 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.302 7.398 -3.067 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.302 10.398 -2.055 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.070 7.104 -0.757 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.342 11.274 0.238 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.025 7.975 1.538 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.857 9.683 2.833 1.00 0.00 H new ATOM 215 N ASP A 17 0.580 11.136 -3.657 1.00 0.00 N ATOM 216 CA ASP A 17 1.847 11.836 -3.480 1.00 0.00 C ATOM 217 C ASP A 17 1.940 12.447 -2.086 1.00 0.00 C ATOM 218 O ASP A 17 1.819 13.659 -1.903 1.00 0.00 O ATOM 219 CB ASP A 17 2.004 12.927 -4.541 1.00 0.00 C ATOM 220 CG ASP A 17 3.457 13.238 -4.839 1.00 0.00 C ATOM 221 OD1 ASP A 17 4.262 12.288 -4.929 1.00 0.00 O ATOM 222 OD2 ASP A 17 3.789 14.433 -4.985 1.00 0.00 O ATOM 0 H ASP A 17 -0.244 11.733 -3.590 1.00 0.00 H new ATOM 0 HA ASP A 17 2.653 11.111 -3.594 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.507 12.612 -5.459 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.503 13.834 -4.203 1.00 0.00 H new ATOM 227 N PRO A 18 2.158 11.591 -1.077 1.00 0.00 N ATOM 228 CA PRO A 18 2.272 12.024 0.319 1.00 0.00 C ATOM 229 C PRO A 18 3.552 12.811 0.580 1.00 0.00 C ATOM 230 O PRO A 18 3.702 13.441 1.625 1.00 0.00 O ATOM 231 CB PRO A 18 2.285 10.707 1.099 1.00 0.00 C ATOM 232 CG PRO A 18 2.803 9.699 0.132 1.00 0.00 C ATOM 233 CD PRO A 18 2.313 10.133 -1.221 1.00 0.00 C ATOM 0 HA PRO A 18 1.463 12.696 0.604 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.923 10.775 1.980 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.287 10.444 1.448 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.892 9.657 0.158 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.440 8.701 0.377 1.00 0.00 H new ATOM 0 HD2 PRO A 18 3.025 9.880 -2.006 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.370 9.652 -1.480 1.00 0.00 H new ATOM 368 N ARG A 30 4.512 8.234 4.555 1.00 0.00 N ATOM 369 CA ARG A 30 3.849 7.221 3.743 1.00 0.00 C ATOM 370 C ARG A 30 4.586 7.014 2.423 1.00 0.00 C ATOM 371 O ARG A 30 5.541 7.728 2.114 1.00 0.00 O ATOM 372 CB ARG A 30 2.398 7.623 3.472 1.00 0.00 C ATOM 373 CG ARG A 30 1.555 7.744 4.731 1.00 0.00 C ATOM 374 CD ARG A 30 0.503 8.833 4.594 1.00 0.00 C ATOM 375 NE ARG A 30 -0.202 9.074 5.850 1.00 0.00 N ATOM 376 CZ ARG A 30 -0.931 10.159 6.087 1.00 0.00 C ATOM 377 NH1 ARG A 30 -1.049 11.098 5.159 1.00 0.00 N ATOM 378 NH2 ARG A 30 -1.543 10.307 7.255 1.00 0.00 N ATOM 0 HA ARG A 30 3.861 6.282 4.297 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.386 8.577 2.944 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.943 6.886 2.810 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.069 6.791 4.938 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.199 7.964 5.582 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.978 9.756 4.262 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.215 8.549 3.824 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.131 8.371 6.585 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.579 10.989 4.260 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.609 11.930 5.344 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.454 9.587 7.972 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.102 11.141 7.436 1.00 0.00 H new ATOM 392 N LEU A 31 4.136 6.034 1.647 1.00 0.00 N ATOM 393 CA LEU A 31 4.752 5.733 0.360 1.00 0.00 C ATOM 394 C LEU A 31 3.944 6.335 -0.785 1.00 0.00 C ATOM 395 O LEU A 31 2.714 6.296 -0.777 1.00 0.00 O ATOM 396 CB LEU A 31 4.874 4.219 0.172 1.00 0.00 C ATOM 397 CG LEU A 31 5.762 3.488 1.179 1.00 0.00 C ATOM 398 CD1 LEU A 31 5.702 1.985 0.951 1.00 0.00 C ATOM 399 CD2 LEU A 31 7.197 3.986 1.086 1.00 0.00 C ATOM 0 H LEU A 31 3.347 5.434 1.887 1.00 0.00 H new ATOM 0 HA LEU A 31 5.748 6.176 0.350 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.875 3.786 0.217 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.260 4.027 -0.829 1.00 0.00 H new ATOM 0 HG LEU A 31 5.390 3.698 2.182 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.340 1.481 1.677 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.675 1.640 1.069 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.048 1.756 -0.057 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.814 3.454 1.810 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.580 3.806 0.081 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.226 5.054 1.300 1.00 0.00 H new ATOM 411 N ALA A 32 4.645 6.890 -1.769 1.00 0.00 N ATOM 412 CA ALA A 32 3.992 7.496 -2.923 1.00 0.00 C ATOM 413 C ALA A 32 3.609 6.441 -3.955 1.00 0.00 C ATOM 414 O ALA A 32 4.473 5.770 -4.522 1.00 0.00 O ATOM 415 CB ALA A 32 4.898 8.546 -3.550 1.00 0.00 C ATOM 0 H ALA A 32 5.664 6.932 -1.790 1.00 0.00 H new ATOM 0 HA ALA A 32 3.077 7.979 -2.580 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.398 8.991 -4.411 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.117 9.322 -2.817 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.828 8.078 -3.872 1.00 0.00 H new ATOM 421 N LEU A 33 2.311 6.298 -4.194 1.00 0.00 N ATOM 422 CA LEU A 33 1.813 5.322 -5.158 1.00 0.00 C ATOM 423 C LEU A 33 1.371 6.008 -6.447 1.00 0.00 C ATOM 424 O LEU A 33 1.033 7.191 -6.448 1.00 0.00 O ATOM 425 CB LEU A 33 0.646 4.535 -4.560 1.00 0.00 C ATOM 426 CG LEU A 33 0.845 4.018 -3.135 1.00 0.00 C ATOM 427 CD1 LEU A 33 -0.406 3.304 -2.646 1.00 0.00 C ATOM 428 CD2 LEU A 33 2.050 3.091 -3.067 1.00 0.00 C ATOM 0 H LEU A 33 1.583 6.845 -3.734 1.00 0.00 H new ATOM 0 HA LEU A 33 2.624 4.633 -5.394 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.240 5.170 -4.574 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.438 3.684 -5.208 1.00 0.00 H new ATOM 0 HG LEU A 33 1.030 4.871 -2.483 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.245 2.943 -1.630 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.248 3.997 -2.656 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.623 2.460 -3.301 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.176 2.733 -2.045 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.894 2.242 -3.733 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.944 3.633 -3.374 1.00 0.00 H new ATOM 440 N ARG A 34 1.375 5.255 -7.542 1.00 0.00 N ATOM 441 CA ARG A 34 0.974 5.790 -8.838 1.00 0.00 C ATOM 442 C ARG A 34 -0.160 4.965 -9.439 1.00 0.00 C ATOM 443 O ARG A 34 -0.276 3.768 -9.177 1.00 0.00 O ATOM 444 CB ARG A 34 2.167 5.811 -9.796 1.00 0.00 C ATOM 445 CG ARG A 34 1.972 6.731 -10.990 1.00 0.00 C ATOM 446 CD ARG A 34 2.501 8.128 -10.709 1.00 0.00 C ATOM 447 NE ARG A 34 2.444 8.983 -11.892 1.00 0.00 N ATOM 448 CZ ARG A 34 3.276 8.871 -12.921 1.00 0.00 C ATOM 449 NH1 ARG A 34 4.224 7.944 -12.913 1.00 0.00 N ATOM 450 NH2 ARG A 34 3.160 9.686 -13.962 1.00 0.00 N ATOM 0 H ARG A 34 1.651 4.273 -7.558 1.00 0.00 H new ATOM 0 HA ARG A 34 0.619 6.810 -8.688 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.056 6.123 -9.249 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.352 4.798 -10.154 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.483 6.315 -11.858 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.912 6.785 -11.240 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.920 8.581 -9.906 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.531 8.062 -10.359 1.00 0.00 H new ATOM 0 HE ARG A 34 1.725 9.706 -11.930 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.315 7.315 -12.115 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.862 7.860 -13.705 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.431 10.400 -13.972 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.800 9.599 -14.752 1.00 0.00 H new ATOM 464 N ALA A 35 -0.994 5.613 -10.245 1.00 0.00 N ATOM 465 CA ALA A 35 -2.118 4.940 -10.884 1.00 0.00 C ATOM 466 C ALA A 35 -1.662 3.678 -11.608 1.00 0.00 C ATOM 467 O ALA A 35 -1.089 3.747 -12.694 1.00 0.00 O ATOM 468 CB ALA A 35 -2.817 5.883 -11.852 1.00 0.00 C ATOM 0 H ALA A 35 -0.912 6.604 -10.471 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.824 4.647 -10.107 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.654 5.367 -12.322 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.186 6.754 -11.310 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.113 6.205 -12.619 1.00 0.00 H new ATOM 474 N GLY A 36 -1.919 2.525 -10.997 1.00 0.00 N ATOM 475 CA GLY A 36 -1.527 1.264 -11.599 1.00 0.00 C ATOM 476 C GLY A 36 -0.242 0.716 -11.011 1.00 0.00 C ATOM 477 O GLY A 36 0.480 -0.033 -11.669 1.00 0.00 O ATOM 0 H GLY A 36 -2.391 2.442 -10.097 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.326 0.535 -11.461 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.402 1.401 -12.673 1.00 0.00 H new ATOM 481 N ASP A 37 0.045 1.090 -9.769 1.00 0.00 N ATOM 482 CA ASP A 37 1.253 0.632 -9.092 1.00 0.00 C ATOM 483 C ASP A 37 0.950 -0.559 -8.187 1.00 0.00 C ATOM 484 O ASP A 37 0.414 -0.398 -7.091 1.00 0.00 O ATOM 485 CB ASP A 37 1.867 1.768 -8.273 1.00 0.00 C ATOM 486 CG ASP A 37 2.831 2.612 -9.084 1.00 0.00 C ATOM 487 OD1 ASP A 37 2.869 2.445 -10.321 1.00 0.00 O ATOM 488 OD2 ASP A 37 3.546 3.438 -8.481 1.00 0.00 O ATOM 0 H ASP A 37 -0.542 1.709 -9.210 1.00 0.00 H new ATOM 0 HA ASP A 37 1.968 0.316 -9.852 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.071 2.403 -7.885 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.390 1.350 -7.413 1.00 0.00 H new ATOM 493 N VAL A 38 1.296 -1.754 -8.655 1.00 0.00 N ATOM 494 CA VAL A 38 1.062 -2.972 -7.888 1.00 0.00 C ATOM 495 C VAL A 38 1.966 -3.032 -6.662 1.00 0.00 C ATOM 496 O VAL A 38 3.135 -3.403 -6.757 1.00 0.00 O ATOM 497 CB VAL A 38 1.295 -4.229 -8.747 1.00 0.00 C ATOM 498 CG1 VAL A 38 1.085 -5.488 -7.919 1.00 0.00 C ATOM 499 CG2 VAL A 38 0.381 -4.221 -9.962 1.00 0.00 C ATOM 0 H VAL A 38 1.739 -1.905 -9.561 1.00 0.00 H new ATOM 0 HA VAL A 38 0.021 -2.949 -7.566 1.00 0.00 H new ATOM 0 HB VAL A 38 2.327 -4.222 -9.098 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.254 -6.366 -8.543 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.786 -5.496 -7.084 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.065 -5.506 -7.536 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.559 -5.116 -10.557 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.659 -4.204 -9.635 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.586 -3.337 -10.566 1.00 0.00 H new ATOM 509 N VAL A 39 1.415 -2.664 -5.509 1.00 0.00 N ATOM 510 CA VAL A 39 2.171 -2.678 -4.262 1.00 0.00 C ATOM 511 C VAL A 39 1.786 -3.874 -3.399 1.00 0.00 C ATOM 512 O VAL A 39 0.631 -4.298 -3.388 1.00 0.00 O ATOM 513 CB VAL A 39 1.947 -1.384 -3.457 1.00 0.00 C ATOM 514 CG1 VAL A 39 0.473 -1.208 -3.127 1.00 0.00 C ATOM 515 CG2 VAL A 39 2.788 -1.395 -2.189 1.00 0.00 C ATOM 0 H VAL A 39 0.448 -2.353 -5.413 1.00 0.00 H new ATOM 0 HA VAL A 39 3.225 -2.753 -4.531 1.00 0.00 H new ATOM 0 HB VAL A 39 2.261 -0.537 -4.068 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.335 -0.289 -2.558 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.103 -1.153 -4.051 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.129 -2.056 -2.535 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.618 -0.474 -1.632 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.506 -2.249 -1.573 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.843 -1.470 -2.453 1.00 0.00 H new ATOM 525 N MET A 40 2.762 -4.415 -2.678 1.00 0.00 N ATOM 526 CA MET A 40 2.525 -5.562 -1.809 1.00 0.00 C ATOM 527 C MET A 40 2.394 -5.125 -0.354 1.00 0.00 C ATOM 528 O MET A 40 3.282 -4.467 0.189 1.00 0.00 O ATOM 529 CB MET A 40 3.661 -6.578 -1.949 1.00 0.00 C ATOM 530 CG MET A 40 3.559 -7.740 -0.975 1.00 0.00 C ATOM 531 SD MET A 40 4.262 -9.263 -1.636 1.00 0.00 S ATOM 532 CE MET A 40 2.787 -10.082 -2.239 1.00 0.00 C ATOM 0 H MET A 40 3.725 -4.078 -2.678 1.00 0.00 H new ATOM 0 HA MET A 40 1.589 -6.030 -2.114 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.666 -6.967 -2.967 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.613 -6.070 -1.797 1.00 0.00 H new ATOM 0 HG2 MET A 40 4.072 -7.479 -0.049 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.512 -7.907 -0.723 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.647 -11.021 -1.703 1.00 0.00 H new ATOM 0 HE2 MET A 40 1.922 -9.439 -2.077 1.00 0.00 H new ATOM 0 HE3 MET A 40 2.893 -10.285 -3.305 1.00 0.00 H new ATOM 542 N VAL A 41 1.281 -5.493 0.273 1.00 0.00 N ATOM 543 CA VAL A 41 1.035 -5.140 1.665 1.00 0.00 C ATOM 544 C VAL A 41 1.188 -6.353 2.576 1.00 0.00 C ATOM 545 O VAL A 41 1.366 -7.477 2.105 1.00 0.00 O ATOM 546 CB VAL A 41 -0.374 -4.545 1.853 1.00 0.00 C ATOM 547 CG1 VAL A 41 -0.452 -3.155 1.241 1.00 0.00 C ATOM 548 CG2 VAL A 41 -1.424 -5.464 1.247 1.00 0.00 C ATOM 0 H VAL A 41 0.535 -6.036 -0.162 1.00 0.00 H new ATOM 0 HA VAL A 41 1.778 -4.390 1.937 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.574 -4.457 2.921 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.454 -2.751 1.383 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.275 -2.503 1.725 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.233 -3.214 0.175 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.413 -5.029 1.388 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.230 -5.585 0.181 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.382 -6.437 1.737 1.00 0.00 H new ATOM 558 N TYR A 42 1.117 -6.118 3.881 1.00 0.00 N ATOM 559 CA TYR A 42 1.250 -7.192 4.859 1.00 0.00 C ATOM 560 C TYR A 42 0.388 -6.919 6.088 1.00 0.00 C ATOM 561 O TYR A 42 0.333 -5.794 6.584 1.00 0.00 O ATOM 562 CB TYR A 42 2.713 -7.354 5.274 1.00 0.00 C ATOM 563 CG TYR A 42 3.627 -7.737 4.132 1.00 0.00 C ATOM 564 CD1 TYR A 42 3.850 -9.071 3.813 1.00 0.00 C ATOM 565 CD2 TYR A 42 4.269 -6.766 3.374 1.00 0.00 C ATOM 566 CE1 TYR A 42 4.685 -9.426 2.771 1.00 0.00 C ATOM 567 CE2 TYR A 42 5.104 -7.112 2.329 1.00 0.00 C ATOM 568 CZ TYR A 42 5.309 -8.443 2.032 1.00 0.00 C ATOM 569 OH TYR A 42 6.142 -8.791 0.993 1.00 0.00 O ATOM 0 H TYR A 42 0.968 -5.194 4.287 1.00 0.00 H new ATOM 0 HA TYR A 42 0.907 -8.117 4.395 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.064 -6.419 5.711 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.779 -8.114 6.052 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.362 -9.843 4.389 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.113 -5.723 3.605 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.848 -10.468 2.537 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.593 -6.344 1.748 1.00 0.00 H new ATOM 0 HH TYR A 42 5.607 -8.973 0.192 1.00 0.00 H new ATOM 579 N GLY A 43 -0.282 -7.958 6.576 1.00 0.00 N ATOM 580 CA GLY A 43 -1.132 -7.811 7.743 1.00 0.00 C ATOM 581 C GLY A 43 -2.211 -6.765 7.547 1.00 0.00 C ATOM 582 O GLY A 43 -2.310 -6.135 6.494 1.00 0.00 O ATOM 0 H GLY A 43 -0.251 -8.899 6.184 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.597 -8.770 7.973 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.519 -7.540 8.603 1.00 0.00 H new ATOM 586 N PRO A 44 -3.046 -6.570 8.578 1.00 0.00 N ATOM 587 CA PRO A 44 -4.139 -5.594 8.538 1.00 0.00 C ATOM 588 C PRO A 44 -3.633 -4.156 8.548 1.00 0.00 C ATOM 589 O PRO A 44 -2.433 -3.909 8.431 1.00 0.00 O ATOM 590 CB PRO A 44 -4.928 -5.893 9.815 1.00 0.00 C ATOM 591 CG PRO A 44 -3.936 -6.514 10.737 1.00 0.00 C ATOM 592 CD PRO A 44 -2.987 -7.286 9.863 1.00 0.00 C ATOM 0 HA PRO A 44 -4.730 -5.680 7.626 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.350 -4.983 10.242 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.761 -6.568 9.617 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.407 -5.753 11.311 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.428 -7.171 11.455 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.977 -7.292 10.274 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.294 -8.326 9.758 1.00 0.00 H new ATOM 600 N MET A 45 -4.556 -3.210 8.690 1.00 0.00 N ATOM 601 CA MET A 45 -4.202 -1.795 8.717 1.00 0.00 C ATOM 602 C MET A 45 -4.206 -1.261 10.146 1.00 0.00 C ATOM 603 O MET A 45 -4.442 -2.007 11.096 1.00 0.00 O ATOM 604 CB MET A 45 -5.174 -0.987 7.855 1.00 0.00 C ATOM 605 CG MET A 45 -6.612 -1.047 8.344 1.00 0.00 C ATOM 606 SD MET A 45 -7.596 -2.273 7.461 1.00 0.00 S ATOM 607 CE MET A 45 -8.014 -1.365 5.975 1.00 0.00 C ATOM 0 H MET A 45 -5.554 -3.397 8.788 1.00 0.00 H new ATOM 0 HA MET A 45 -3.196 -1.690 8.312 1.00 0.00 H new ATOM 0 HB2 MET A 45 -4.849 0.053 7.833 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.131 -1.356 6.830 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.620 -1.279 9.409 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.072 -0.066 8.228 1.00 0.00 H new ATOM 0 HE1 MET A 45 -8.609 -1.998 5.317 1.00 0.00 H new ATOM 0 HE2 MET A 45 -8.588 -0.477 6.240 1.00 0.00 H new ATOM 0 HE3 MET A 45 -7.100 -1.066 5.462 1.00 0.00 H new ATOM 617 N ASP A 46 -3.943 0.033 10.289 1.00 0.00 N ATOM 618 CA ASP A 46 -3.917 0.666 11.603 1.00 0.00 C ATOM 619 C ASP A 46 -5.210 1.432 11.862 1.00 0.00 C ATOM 620 O ASP A 46 -6.134 1.403 11.049 1.00 0.00 O ATOM 621 CB ASP A 46 -2.719 1.612 11.713 1.00 0.00 C ATOM 622 CG ASP A 46 -2.536 2.461 10.471 1.00 0.00 C ATOM 623 OD1 ASP A 46 -3.506 3.132 10.063 1.00 0.00 O ATOM 624 OD2 ASP A 46 -1.422 2.454 9.905 1.00 0.00 O ATOM 0 H ASP A 46 -3.745 0.664 9.512 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.822 -0.117 12.355 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.851 2.262 12.578 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -1.815 1.029 11.888 1.00 0.00 H new ATOM 629 N ASP A 47 -5.269 2.115 13.000 1.00 0.00 N ATOM 630 CA ASP A 47 -6.450 2.888 13.367 1.00 0.00 C ATOM 631 C ASP A 47 -6.775 3.924 12.296 1.00 0.00 C ATOM 632 O ASP A 47 -7.942 4.173 11.995 1.00 0.00 O ATOM 633 CB ASP A 47 -6.234 3.580 14.715 1.00 0.00 C ATOM 634 CG ASP A 47 -7.531 4.067 15.330 1.00 0.00 C ATOM 635 OD1 ASP A 47 -8.158 4.976 14.748 1.00 0.00 O ATOM 636 OD2 ASP A 47 -7.919 3.539 16.394 1.00 0.00 O ATOM 0 H ASP A 47 -4.513 2.149 13.684 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.292 2.201 13.451 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.747 2.888 15.402 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.558 4.425 14.582 1.00 0.00 H new ATOM 641 N GLN A 48 -5.736 4.526 11.727 1.00 0.00 N ATOM 642 CA GLN A 48 -5.912 5.537 10.691 1.00 0.00 C ATOM 643 C GLN A 48 -6.420 4.907 9.397 1.00 0.00 C ATOM 644 O GLN A 48 -7.062 5.570 8.583 1.00 0.00 O ATOM 645 CB GLN A 48 -4.594 6.268 10.432 1.00 0.00 C ATOM 646 CG GLN A 48 -4.230 7.267 11.518 1.00 0.00 C ATOM 647 CD GLN A 48 -5.229 8.402 11.627 1.00 0.00 C ATOM 648 OE1 GLN A 48 -5.486 9.114 10.655 1.00 0.00 O ATOM 649 NE2 GLN A 48 -5.801 8.575 12.812 1.00 0.00 N ATOM 0 H GLN A 48 -4.764 4.331 11.966 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.654 6.254 11.041 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -3.793 5.534 10.341 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -4.659 6.789 9.477 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -4.168 6.750 12.476 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -3.241 7.677 11.312 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -5.558 7.962 13.590 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -6.483 9.321 12.945 1.00 0.00 H new ATOM 658 N GLY A 49 -6.129 3.623 9.215 1.00 0.00 N ATOM 659 CA GLY A 49 -6.563 2.926 8.019 1.00 0.00 C ATOM 660 C GLY A 49 -5.467 2.824 6.977 1.00 0.00 C ATOM 661 O GLY A 49 -5.732 2.897 5.777 1.00 0.00 O ATOM 0 H GLY A 49 -5.600 3.053 9.875 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -6.899 1.924 8.288 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.420 3.445 7.590 1.00 0.00 H new ATOM 665 N PHE A 50 -4.231 2.656 7.435 1.00 0.00 N ATOM 666 CA PHE A 50 -3.089 2.546 6.535 1.00 0.00 C ATOM 667 C PHE A 50 -2.492 1.143 6.583 1.00 0.00 C ATOM 668 O PHE A 50 -2.349 0.553 7.655 1.00 0.00 O ATOM 669 CB PHE A 50 -2.023 3.580 6.900 1.00 0.00 C ATOM 670 CG PHE A 50 -2.327 4.960 6.393 1.00 0.00 C ATOM 671 CD1 PHE A 50 -3.161 5.807 7.106 1.00 0.00 C ATOM 672 CD2 PHE A 50 -1.781 5.411 5.202 1.00 0.00 C ATOM 673 CE1 PHE A 50 -3.443 7.078 6.642 1.00 0.00 C ATOM 674 CE2 PHE A 50 -2.059 6.682 4.734 1.00 0.00 C ATOM 675 CZ PHE A 50 -2.892 7.515 5.454 1.00 0.00 C ATOM 0 H PHE A 50 -3.994 2.593 8.425 1.00 0.00 H new ATOM 0 HA PHE A 50 -3.438 2.738 5.520 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.919 3.615 7.984 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -1.063 3.257 6.498 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -3.596 5.470 8.035 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.131 4.763 4.633 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.093 7.728 7.208 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.625 7.023 3.806 1.00 0.00 H new ATOM 0 HZ PHE A 50 -3.112 8.507 5.088 1.00 0.00 H new ATOM 685 N TYR A 51 -2.144 0.614 5.415 1.00 0.00 N ATOM 686 CA TYR A 51 -1.564 -0.721 5.323 1.00 0.00 C ATOM 687 C TYR A 51 -0.040 -0.655 5.336 1.00 0.00 C ATOM 688 O TYR A 51 0.549 0.406 5.128 1.00 0.00 O ATOM 689 CB TYR A 51 -2.044 -1.422 4.051 1.00 0.00 C ATOM 690 CG TYR A 51 -3.403 -2.071 4.194 1.00 0.00 C ATOM 691 CD1 TYR A 51 -3.663 -2.963 5.227 1.00 0.00 C ATOM 692 CD2 TYR A 51 -4.425 -1.792 3.296 1.00 0.00 C ATOM 693 CE1 TYR A 51 -4.902 -3.559 5.360 1.00 0.00 C ATOM 694 CE2 TYR A 51 -5.668 -2.382 3.422 1.00 0.00 C ATOM 695 CZ TYR A 51 -5.901 -3.265 4.456 1.00 0.00 C ATOM 696 OH TYR A 51 -7.137 -3.856 4.586 1.00 0.00 O ATOM 0 H TYR A 51 -2.253 1.089 4.519 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.892 -1.293 6.191 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.081 -0.697 3.238 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.316 -2.182 3.768 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -2.883 -3.194 5.938 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.245 -1.102 2.485 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.087 -4.252 6.168 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.452 -2.153 2.715 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.369 -3.925 5.536 1.00 0.00 H new ATOM 706 N TYR A 52 0.593 -1.797 5.580 1.00 0.00 N ATOM 707 CA TYR A 52 2.049 -1.870 5.622 1.00 0.00 C ATOM 708 C TYR A 52 2.594 -2.588 4.391 1.00 0.00 C ATOM 709 O TYR A 52 2.617 -3.817 4.334 1.00 0.00 O ATOM 710 CB TYR A 52 2.507 -2.591 6.891 1.00 0.00 C ATOM 711 CG TYR A 52 4.004 -2.551 7.102 1.00 0.00 C ATOM 712 CD1 TYR A 52 4.694 -1.345 7.098 1.00 0.00 C ATOM 713 CD2 TYR A 52 4.728 -3.719 7.306 1.00 0.00 C ATOM 714 CE1 TYR A 52 6.062 -1.304 7.290 1.00 0.00 C ATOM 715 CE2 TYR A 52 6.095 -3.688 7.500 1.00 0.00 C ATOM 716 CZ TYR A 52 6.758 -2.478 7.491 1.00 0.00 C ATOM 717 OH TYR A 52 8.120 -2.442 7.682 1.00 0.00 O ATOM 0 H TYR A 52 0.121 -2.685 5.752 1.00 0.00 H new ATOM 0 HA TYR A 52 2.439 -0.852 5.629 1.00 0.00 H new ATOM 0 HB2 TYR A 52 2.015 -2.140 7.753 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.182 -3.631 6.846 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.152 -0.424 6.942 1.00 0.00 H new ATOM 0 HD2 TYR A 52 4.213 -4.668 7.313 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.583 -0.358 7.283 1.00 0.00 H new ATOM 0 HE2 TYR A 52 6.642 -4.606 7.658 1.00 0.00 H new ATOM 0 HH TYR A 52 8.457 -3.353 7.810 1.00 0.00 H new ATOM 727 N GLY A 53 3.032 -1.810 3.406 1.00 0.00 N ATOM 728 CA GLY A 53 3.572 -2.387 2.189 1.00 0.00 C ATOM 729 C GLY A 53 4.802 -1.652 1.695 1.00 0.00 C ATOM 730 O GLY A 53 5.296 -0.741 2.358 1.00 0.00 O ATOM 0 H GLY A 53 3.022 -0.790 3.429 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.824 -3.432 2.367 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.807 -2.371 1.413 1.00 0.00 H new ATOM 734 N GLU A 54 5.298 -2.050 0.527 1.00 0.00 N ATOM 735 CA GLU A 54 6.480 -1.424 -0.053 1.00 0.00 C ATOM 736 C GLU A 54 6.425 -1.466 -1.578 1.00 0.00 C ATOM 737 O GLU A 54 6.084 -2.491 -2.170 1.00 0.00 O ATOM 738 CB GLU A 54 7.749 -2.120 0.442 1.00 0.00 C ATOM 739 CG GLU A 54 8.010 -3.459 -0.229 1.00 0.00 C ATOM 740 CD GLU A 54 9.265 -4.135 0.287 1.00 0.00 C ATOM 741 OE1 GLU A 54 10.362 -3.811 -0.213 1.00 0.00 O ATOM 742 OE2 GLU A 54 9.149 -4.988 1.192 1.00 0.00 O ATOM 0 H GLU A 54 4.900 -2.802 -0.035 1.00 0.00 H new ATOM 0 HA GLU A 54 6.500 -0.381 0.264 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.603 -1.465 0.271 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.674 -2.271 1.519 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.155 -4.115 -0.066 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.098 -3.311 -1.305 1.00 0.00 H new ATOM 749 N LEU A 55 6.762 -0.346 -2.207 1.00 0.00 N ATOM 750 CA LEU A 55 6.751 -0.254 -3.663 1.00 0.00 C ATOM 751 C LEU A 55 8.041 0.377 -4.178 1.00 0.00 C ATOM 752 O LEU A 55 8.253 1.581 -4.042 1.00 0.00 O ATOM 753 CB LEU A 55 5.547 0.564 -4.133 1.00 0.00 C ATOM 754 CG LEU A 55 5.392 0.722 -5.646 1.00 0.00 C ATOM 755 CD1 LEU A 55 4.561 -0.416 -6.218 1.00 0.00 C ATOM 756 CD2 LEU A 55 4.762 2.066 -5.980 1.00 0.00 C ATOM 0 H LEU A 55 7.046 0.511 -1.732 1.00 0.00 H new ATOM 0 HA LEU A 55 6.676 -1.264 -4.066 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.642 0.099 -3.742 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.612 1.557 -3.689 1.00 0.00 H new ATOM 0 HG LEU A 55 6.382 0.685 -6.100 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.461 -0.287 -7.296 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.053 -1.366 -6.010 1.00 0.00 H new ATOM 0 HD13 LEU A 55 3.573 -0.411 -5.759 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.659 2.161 -7.061 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.778 2.132 -5.515 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.396 2.869 -5.604 1.00 0.00 H new ATOM 768 N GLY A 56 8.900 -0.446 -4.774 1.00 0.00 N ATOM 769 CA GLY A 56 10.157 0.049 -5.303 1.00 0.00 C ATOM 770 C GLY A 56 11.289 -0.056 -4.300 1.00 0.00 C ATOM 771 O GLY A 56 12.226 0.740 -4.326 1.00 0.00 O ATOM 0 H GLY A 56 8.747 -1.447 -4.899 1.00 0.00 H new ATOM 0 HA2 GLY A 56 10.417 -0.513 -6.200 1.00 0.00 H new ATOM 0 HA3 GLY A 56 10.037 1.090 -5.603 1.00 0.00 H new ATOM 775 N GLY A 57 11.202 -1.042 -3.412 1.00 0.00 N ATOM 776 CA GLY A 57 12.233 -1.229 -2.408 1.00 0.00 C ATOM 777 C GLY A 57 12.123 -0.233 -1.271 1.00 0.00 C ATOM 778 O GLY A 57 13.090 0.003 -0.546 1.00 0.00 O ATOM 0 H GLY A 57 10.436 -1.714 -3.370 1.00 0.00 H new ATOM 0 HA2 GLY A 57 12.167 -2.241 -2.008 1.00 0.00 H new ATOM 0 HA3 GLY A 57 13.213 -1.135 -2.876 1.00 0.00 H new ATOM 782 N HIS A 58 10.941 0.356 -1.115 1.00 0.00 N ATOM 783 CA HIS A 58 10.708 1.334 -0.059 1.00 0.00 C ATOM 784 C HIS A 58 9.472 0.969 0.757 1.00 0.00 C ATOM 785 O HIS A 58 8.354 0.969 0.241 1.00 0.00 O ATOM 786 CB HIS A 58 10.546 2.732 -0.656 1.00 0.00 C ATOM 787 CG HIS A 58 11.823 3.312 -1.181 1.00 0.00 C ATOM 788 ND1 HIS A 58 12.832 3.774 -0.363 1.00 0.00 N ATOM 789 CD2 HIS A 58 12.253 3.501 -2.450 1.00 0.00 C ATOM 790 CE1 HIS A 58 13.827 4.224 -1.106 1.00 0.00 C ATOM 791 NE2 HIS A 58 13.501 4.070 -2.377 1.00 0.00 N ATOM 0 H HIS A 58 10.130 0.173 -1.706 1.00 0.00 H new ATOM 0 HA HIS A 58 11.573 1.329 0.604 1.00 0.00 H new ATOM 0 HB2 HIS A 58 9.816 2.690 -1.465 1.00 0.00 H new ATOM 0 HB3 HIS A 58 10.140 3.398 0.105 1.00 0.00 H new ATOM 0 HD2 HIS A 58 11.715 3.251 -3.352 1.00 0.00 H new ATOM 0 HE1 HIS A 58 14.750 4.646 -0.737 1.00 0.00 H new ATOM 0 HE2 HIS A 58 14.081 4.331 -3.174 1.00 0.00 H new ATOM 799 N ARG A 59 9.680 0.659 2.032 1.00 0.00 N ATOM 800 CA ARG A 59 8.582 0.290 2.918 1.00 0.00 C ATOM 801 C ARG A 59 7.944 1.529 3.538 1.00 0.00 C ATOM 802 O ARG A 59 8.569 2.586 3.622 1.00 0.00 O ATOM 803 CB ARG A 59 9.081 -0.646 4.020 1.00 0.00 C ATOM 804 CG ARG A 59 9.303 -2.075 3.552 1.00 0.00 C ATOM 805 CD ARG A 59 10.328 -2.792 4.417 1.00 0.00 C ATOM 806 NE ARG A 59 11.686 -2.626 3.908 1.00 0.00 N ATOM 807 CZ ARG A 59 12.775 -2.920 4.610 1.00 0.00 C ATOM 808 NH1 ARG A 59 12.665 -3.393 5.843 1.00 0.00 N ATOM 809 NH2 ARG A 59 13.977 -2.741 4.077 1.00 0.00 N ATOM 0 H ARG A 59 10.599 0.656 2.475 1.00 0.00 H new ATOM 0 HA ARG A 59 7.828 -0.227 2.325 1.00 0.00 H new ATOM 0 HB2 ARG A 59 10.016 -0.255 4.421 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.360 -0.648 4.837 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.359 -2.619 3.579 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.639 -2.071 2.515 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.274 -2.409 5.436 1.00 0.00 H new ATOM 0 HD3 ARG A 59 10.085 -3.854 4.462 1.00 0.00 H new ATOM 0 HE ARG A 59 11.805 -2.265 2.962 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.743 -3.532 6.255 1.00 0.00 H new ATOM 0 HH12 ARG A 59 13.503 -3.618 6.380 1.00 0.00 H new ATOM 0 HH21 ARG A 59 14.065 -2.378 3.128 1.00 0.00 H new ATOM 0 HH22 ARG A 59 14.813 -2.967 4.616 1.00 0.00 H new ATOM 823 N GLY A 60 6.695 1.392 3.971 1.00 0.00 N ATOM 824 CA GLY A 60 5.993 2.508 4.577 1.00 0.00 C ATOM 825 C GLY A 60 4.495 2.284 4.643 1.00 0.00 C ATOM 826 O GLY A 60 3.987 1.281 4.141 1.00 0.00 O ATOM 0 H GLY A 60 6.156 0.528 3.913 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.377 2.672 5.584 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.197 3.414 4.007 1.00 0.00 H new ATOM 830 N LEU A 61 3.786 3.219 5.266 1.00 0.00 N ATOM 831 CA LEU A 61 2.336 3.118 5.398 1.00 0.00 C ATOM 832 C LEU A 61 1.639 3.600 4.130 1.00 0.00 C ATOM 833 O LEU A 61 1.896 4.703 3.648 1.00 0.00 O ATOM 834 CB LEU A 61 1.856 3.935 6.599 1.00 0.00 C ATOM 835 CG LEU A 61 2.049 3.288 7.971 1.00 0.00 C ATOM 836 CD1 LEU A 61 1.634 4.247 9.076 1.00 0.00 C ATOM 837 CD2 LEU A 61 1.261 1.990 8.065 1.00 0.00 C ATOM 0 H LEU A 61 4.191 4.055 5.687 1.00 0.00 H new ATOM 0 HA LEU A 61 2.082 2.070 5.554 1.00 0.00 H new ATOM 0 HB2 LEU A 61 2.378 4.892 6.594 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.796 4.150 6.467 1.00 0.00 H new ATOM 0 HG LEU A 61 3.107 3.057 8.097 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.778 3.770 10.045 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.243 5.150 9.022 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.583 4.510 8.954 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.411 1.544 9.048 1.00 0.00 H new ATOM 0 HD22 LEU A 61 0.201 2.196 7.918 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.606 1.298 7.297 1.00 0.00 H new ATOM 849 N VAL A 62 0.754 2.765 3.594 1.00 0.00 N ATOM 850 CA VAL A 62 0.016 3.107 2.384 1.00 0.00 C ATOM 851 C VAL A 62 -1.473 3.255 2.671 1.00 0.00 C ATOM 852 O VAL A 62 -2.004 2.701 3.634 1.00 0.00 O ATOM 853 CB VAL A 62 0.213 2.042 1.288 1.00 0.00 C ATOM 854 CG1 VAL A 62 1.570 2.207 0.620 1.00 0.00 C ATOM 855 CG2 VAL A 62 0.062 0.645 1.870 1.00 0.00 C ATOM 0 H VAL A 62 0.531 1.847 3.979 1.00 0.00 H new ATOM 0 HA VAL A 62 0.411 4.060 2.031 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.557 2.180 0.529 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.691 1.446 -0.151 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.635 3.196 0.167 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.358 2.097 1.365 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.204 -0.095 1.082 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.809 0.493 2.650 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.935 0.534 2.296 1.00 0.00 H new ATOM 865 N PRO A 63 -2.167 4.021 1.816 1.00 0.00 N ATOM 866 CA PRO A 63 -3.607 4.260 1.956 1.00 0.00 C ATOM 867 C PRO A 63 -4.433 3.013 1.662 1.00 0.00 C ATOM 868 O PRO A 63 -4.270 2.381 0.619 1.00 0.00 O ATOM 869 CB PRO A 63 -3.889 5.346 0.915 1.00 0.00 C ATOM 870 CG PRO A 63 -2.816 5.182 -0.104 1.00 0.00 C ATOM 871 CD PRO A 63 -1.600 4.713 0.646 1.00 0.00 C ATOM 0 HA PRO A 63 -3.876 4.545 2.973 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -4.877 5.223 0.472 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -3.862 6.340 1.362 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.108 4.458 -0.865 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -2.619 6.123 -0.618 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -0.988 4.044 0.041 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -0.964 5.547 0.942 1.00 0.00 H new ATOM 879 N ALA A 64 -5.320 2.665 2.588 1.00 0.00 N ATOM 880 CA ALA A 64 -6.174 1.494 2.427 1.00 0.00 C ATOM 881 C ALA A 64 -7.477 1.858 1.724 1.00 0.00 C ATOM 882 O ALA A 64 -8.416 1.062 1.685 1.00 0.00 O ATOM 883 CB ALA A 64 -6.460 0.859 3.779 1.00 0.00 C ATOM 0 H ALA A 64 -5.466 3.177 3.458 1.00 0.00 H new ATOM 0 HA ALA A 64 -5.645 0.772 1.804 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -7.099 -0.014 3.643 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -5.522 0.554 4.243 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -6.964 1.581 4.421 1.00 0.00 H new ATOM 889 N HIS A 65 -7.529 3.065 1.171 1.00 0.00 N ATOM 890 CA HIS A 65 -8.719 3.535 0.470 1.00 0.00 C ATOM 891 C HIS A 65 -8.411 3.807 -1.000 1.00 0.00 C ATOM 892 O HIS A 65 -9.286 3.692 -1.860 1.00 0.00 O ATOM 893 CB HIS A 65 -9.261 4.801 1.133 1.00 0.00 C ATOM 894 CG HIS A 65 -8.248 5.899 1.245 1.00 0.00 C ATOM 895 ND1 HIS A 65 -7.221 5.884 2.165 1.00 0.00 N ATOM 896 CD2 HIS A 65 -8.108 7.049 0.546 1.00 0.00 C ATOM 897 CE1 HIS A 65 -6.494 6.978 2.028 1.00 0.00 C ATOM 898 NE2 HIS A 65 -7.010 7.702 1.052 1.00 0.00 N ATOM 0 H HIS A 65 -6.761 3.736 1.194 1.00 0.00 H new ATOM 0 HA HIS A 65 -9.476 2.753 0.526 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -10.116 5.163 0.562 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -9.626 4.552 2.129 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -8.741 7.390 -0.260 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.625 7.236 2.615 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.652 8.600 0.727 1.00 0.00 H new ATOM 906 N LEU A 66 -7.164 4.169 -1.281 1.00 0.00 N ATOM 907 CA LEU A 66 -6.741 4.458 -2.647 1.00 0.00 C ATOM 908 C LEU A 66 -6.437 3.172 -3.407 1.00 0.00 C ATOM 909 O LEU A 66 -6.600 3.105 -4.626 1.00 0.00 O ATOM 910 CB LEU A 66 -5.508 5.363 -2.638 1.00 0.00 C ATOM 911 CG LEU A 66 -5.690 6.740 -1.999 1.00 0.00 C ATOM 912 CD1 LEU A 66 -4.364 7.485 -1.949 1.00 0.00 C ATOM 913 CD2 LEU A 66 -6.730 7.549 -2.761 1.00 0.00 C ATOM 0 H LEU A 66 -6.428 4.269 -0.582 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.558 4.972 -3.154 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.705 4.845 -2.113 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.178 5.503 -3.667 1.00 0.00 H new ATOM 0 HG LEU A 66 -6.044 6.601 -0.978 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.513 8.463 -1.491 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.648 6.913 -1.359 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -3.980 7.613 -2.961 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -6.846 8.526 -2.292 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -6.405 7.679 -3.793 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.684 7.023 -2.744 1.00 0.00 H new ATOM 925 N LEU A 67 -5.997 2.151 -2.680 1.00 0.00 N ATOM 926 CA LEU A 67 -5.672 0.864 -3.285 1.00 0.00 C ATOM 927 C LEU A 67 -6.930 0.171 -3.800 1.00 0.00 C ATOM 928 O LEU A 67 -8.048 0.563 -3.464 1.00 0.00 O ATOM 929 CB LEU A 67 -4.961 -0.034 -2.271 1.00 0.00 C ATOM 930 CG LEU A 67 -3.541 0.384 -1.885 1.00 0.00 C ATOM 931 CD1 LEU A 67 -2.937 -0.615 -0.911 1.00 0.00 C ATOM 932 CD2 LEU A 67 -2.669 0.518 -3.124 1.00 0.00 C ATOM 0 H LEU A 67 -5.857 2.189 -1.670 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.007 1.045 -4.130 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -5.565 -0.075 -1.365 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.924 -1.046 -2.675 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.590 1.356 -1.393 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.927 -0.301 -0.648 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.549 -0.661 -0.010 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.901 -1.600 -1.376 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.663 0.816 -2.830 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.627 -0.439 -3.644 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.092 1.273 -3.787 1.00 0.00 H new ATOM 944 N ASP A 68 -6.740 -0.861 -4.614 1.00 0.00 N ATOM 945 CA ASP A 68 -7.859 -1.611 -5.172 1.00 0.00 C ATOM 946 C ASP A 68 -7.600 -3.112 -5.093 1.00 0.00 C ATOM 947 O ASP A 68 -6.515 -3.585 -5.433 1.00 0.00 O ATOM 948 CB ASP A 68 -8.102 -1.199 -6.625 1.00 0.00 C ATOM 949 CG ASP A 68 -9.505 -1.531 -7.093 1.00 0.00 C ATOM 950 OD1 ASP A 68 -10.466 -1.199 -6.368 1.00 0.00 O ATOM 951 OD2 ASP A 68 -9.643 -2.123 -8.184 1.00 0.00 O ATOM 0 H ASP A 68 -5.821 -1.198 -4.902 1.00 0.00 H new ATOM 0 HA ASP A 68 -8.748 -1.382 -4.584 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.931 -0.128 -6.729 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.379 -1.701 -7.268 1.00 0.00 H new ATOM 956 N HIS A 69 -8.604 -3.857 -4.640 1.00 0.00 N ATOM 957 CA HIS A 69 -8.485 -5.306 -4.515 1.00 0.00 C ATOM 958 C HIS A 69 -8.590 -5.979 -5.880 1.00 0.00 C ATOM 959 O HIS A 69 -9.679 -6.104 -6.438 1.00 0.00 O ATOM 960 CB HIS A 69 -9.567 -5.849 -3.580 1.00 0.00 C ATOM 961 CG HIS A 69 -9.532 -5.245 -2.210 1.00 0.00 C ATOM 962 ND1 HIS A 69 -9.902 -3.942 -1.952 1.00 0.00 N ATOM 963 CD2 HIS A 69 -9.172 -5.775 -1.018 1.00 0.00 C ATOM 964 CE1 HIS A 69 -9.768 -3.696 -0.661 1.00 0.00 C ATOM 965 NE2 HIS A 69 -9.326 -4.793 -0.072 1.00 0.00 N ATOM 0 H HIS A 69 -9.508 -3.482 -4.354 1.00 0.00 H new ATOM 0 HA HIS A 69 -7.505 -5.531 -4.093 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -10.545 -5.665 -4.024 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -9.453 -6.930 -3.495 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -8.827 -6.784 -0.844 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -9.983 -2.758 -0.171 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -9.131 -4.894 0.924 1.00 0.00 H new ATOM 973 N MET A 70 -7.451 -6.411 -6.411 1.00 0.00 N ATOM 974 CA MET A 70 -7.416 -7.072 -7.710 1.00 0.00 C ATOM 975 C MET A 70 -8.345 -8.281 -7.730 1.00 0.00 C ATOM 976 O MET A 70 -8.760 -8.774 -6.681 1.00 0.00 O ATOM 977 CB MET A 70 -5.988 -7.506 -8.047 1.00 0.00 C ATOM 978 CG MET A 70 -5.201 -6.459 -8.820 1.00 0.00 C ATOM 979 SD MET A 70 -3.864 -7.176 -9.794 1.00 0.00 S ATOM 980 CE MET A 70 -2.459 -6.848 -8.732 1.00 0.00 C ATOM 0 H MET A 70 -6.540 -6.315 -5.962 1.00 0.00 H new ATOM 0 HA MET A 70 -7.759 -6.360 -8.461 1.00 0.00 H new ATOM 0 HB2 MET A 70 -5.459 -7.737 -7.122 1.00 0.00 H new ATOM 0 HB3 MET A 70 -6.025 -8.426 -8.631 1.00 0.00 H new ATOM 0 HG2 MET A 70 -5.877 -5.917 -9.481 1.00 0.00 H new ATOM 0 HG3 MET A 70 -4.787 -5.732 -8.121 1.00 0.00 H new ATOM 0 HE1 MET A 70 -1.723 -6.255 -9.275 1.00 0.00 H new ATOM 0 HE2 MET A 70 -2.789 -6.298 -7.851 1.00 0.00 H new ATOM 0 HE3 MET A 70 -2.008 -7.791 -8.423 1.00 0.00 H new