USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=9 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 -130:sc= -0.909 (180deg=-5.86!) USER MOD Set 1.2: A 69 HIS : no HD1:sc= -0.0774 K(o=-0.99,f=-2.2) USER MOD Set 2.1: A 45 MET CE :methyl 177:sc= -1.28 (180deg=-1.37) USER MOD Set 2.2: A 51 TYR OH : rot 40:sc= 0.0879 USER MOD Single : A 8 LYS NZ :NH3+ -164:sc= -0.0233 (180deg=-0.263) USER MOD Single : A 16 TYR OH : rot 90:sc= -0.354 USER MOD Single : A 40 MET CE :methyl -118:sc= -0.154 (180deg=-1.8!) USER MOD Single : A 42 TYR OH : rot 78:sc= 1.4 USER MOD Single : A 48 GLN : amide:sc= -0.142 X(o=-0.14,f=-0.34) 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= -1.52 K(o=-1.5,f=-2.5) USER MOD Single : A 70 MET CE :methyl -116:sc= -0.958 (180deg=-2.82!) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -0.330 -9.397 0.728 1.00 0.00 N ATOM 67 CA LYS A 8 -1.381 -9.210 -0.264 1.00 0.00 C ATOM 68 C LYS A 8 -0.904 -8.310 -1.399 1.00 0.00 C ATOM 69 O LYS A 8 0.055 -7.554 -1.243 1.00 0.00 O ATOM 70 CB LYS A 8 -2.627 -8.608 0.389 1.00 0.00 C ATOM 71 CG LYS A 8 -3.929 -9.073 -0.239 1.00 0.00 C ATOM 72 CD LYS A 8 -5.059 -8.093 0.028 1.00 0.00 C ATOM 73 CE LYS A 8 -5.424 -8.052 1.504 1.00 0.00 C ATOM 74 NZ LYS A 8 -5.962 -9.357 1.979 1.00 0.00 N ATOM 0 HA LYS A 8 -1.632 -10.186 -0.679 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.632 -8.866 1.448 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.571 -7.521 0.326 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.794 -9.190 -1.314 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.195 -10.053 0.157 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.764 -7.097 -0.303 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.934 -8.377 -0.557 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.543 -7.788 2.089 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.165 -7.271 1.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.445 -9.223 2.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.637 -9.729 1.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.180 -10.032 2.098 1.00 0.00 H new ATOM 88 N ILE A 9 -1.580 -8.395 -2.540 1.00 0.00 N ATOM 89 CA ILE A 9 -1.226 -7.586 -3.700 1.00 0.00 C ATOM 90 C ILE A 9 -2.353 -6.626 -4.065 1.00 0.00 C ATOM 91 O ILE A 9 -3.470 -7.049 -4.362 1.00 0.00 O ATOM 92 CB ILE A 9 -0.899 -8.466 -4.921 1.00 0.00 C ATOM 93 CG1 ILE A 9 0.089 -9.567 -4.535 1.00 0.00 C ATOM 94 CG2 ILE A 9 -0.338 -7.616 -6.051 1.00 0.00 C ATOM 95 CD1 ILE A 9 0.427 -10.503 -5.674 1.00 0.00 C ATOM 0 H ILE A 9 -2.376 -9.016 -2.686 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.339 -7.014 -3.428 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.819 -8.936 -5.268 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.007 -9.108 -4.168 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.329 -10.146 -3.711 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.112 -8.252 -6.907 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.073 -6.865 -6.341 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.573 -7.121 -5.716 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.133 -11.258 -5.327 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.482 -10.990 -6.026 1.00 0.00 H new ATOM 0 HD13 ILE A 9 0.874 -9.936 -6.490 1.00 0.00 H new ATOM 107 N MET A 10 -2.050 -5.332 -4.043 1.00 0.00 N ATOM 108 CA MET A 10 -3.038 -4.311 -4.375 1.00 0.00 C ATOM 109 C MET A 10 -2.458 -3.292 -5.351 1.00 0.00 C ATOM 110 O MET A 10 -1.242 -3.199 -5.516 1.00 0.00 O ATOM 111 CB MET A 10 -3.519 -3.605 -3.106 1.00 0.00 C ATOM 112 CG MET A 10 -4.079 -4.553 -2.058 1.00 0.00 C ATOM 113 SD MET A 10 -5.879 -4.497 -1.962 1.00 0.00 S ATOM 114 CE MET A 10 -6.130 -2.865 -1.268 1.00 0.00 C ATOM 0 H MET A 10 -1.130 -4.966 -3.799 1.00 0.00 H new ATOM 0 HA MET A 10 -3.887 -4.802 -4.852 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.688 -3.048 -2.673 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.286 -2.878 -3.373 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.763 -5.570 -2.288 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.659 -4.301 -1.084 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.805 -2.932 -0.415 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.173 -2.457 -0.942 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.565 -2.211 -2.024 1.00 0.00 H new ATOM 124 N ILE A 11 -3.336 -2.530 -5.994 1.00 0.00 N ATOM 125 CA ILE A 11 -2.911 -1.517 -6.952 1.00 0.00 C ATOM 126 C ILE A 11 -3.462 -0.144 -6.581 1.00 0.00 C ATOM 127 O ILE A 11 -4.606 -0.020 -6.145 1.00 0.00 O ATOM 128 CB ILE A 11 -3.362 -1.869 -8.381 1.00 0.00 C ATOM 129 CG1 ILE A 11 -2.596 -3.091 -8.894 1.00 0.00 C ATOM 130 CG2 ILE A 11 -3.158 -0.681 -9.309 1.00 0.00 C ATOM 131 CD1 ILE A 11 -3.166 -3.669 -10.171 1.00 0.00 C ATOM 0 H ILE A 11 -4.346 -2.595 -5.869 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.822 -1.490 -6.920 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.425 -2.111 -8.362 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.556 -2.813 -9.063 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.599 -3.861 -8.123 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.482 -0.946 -10.316 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.744 0.166 -8.951 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.102 -0.410 -9.327 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.574 -4.532 -10.476 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.197 -3.978 -10.002 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.138 -2.914 -10.956 1.00 0.00 H new ATOM 143 N ALA A 12 -2.640 0.885 -6.760 1.00 0.00 N ATOM 144 CA ALA A 12 -3.046 2.250 -6.448 1.00 0.00 C ATOM 145 C ALA A 12 -4.028 2.781 -7.486 1.00 0.00 C ATOM 146 O ALA A 12 -3.637 3.156 -8.590 1.00 0.00 O ATOM 147 CB ALA A 12 -1.826 3.156 -6.360 1.00 0.00 C ATOM 0 H ALA A 12 -1.689 0.799 -7.119 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.549 2.242 -5.481 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.144 4.172 -6.127 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.160 2.795 -5.576 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.299 3.151 -7.314 1.00 0.00 H new ATOM 153 N ALA A 13 -5.307 2.809 -7.123 1.00 0.00 N ATOM 154 CA ALA A 13 -6.345 3.296 -8.023 1.00 0.00 C ATOM 155 C ALA A 13 -6.108 4.755 -8.398 1.00 0.00 C ATOM 156 O ALA A 13 -6.597 5.231 -9.423 1.00 0.00 O ATOM 157 CB ALA A 13 -7.716 3.130 -7.385 1.00 0.00 C ATOM 0 H ALA A 13 -5.648 2.500 -6.213 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.306 2.703 -8.937 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.482 3.498 -8.068 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.894 2.076 -7.174 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.756 3.698 -6.455 1.00 0.00 H new ATOM 163 N LEU A 14 -5.355 5.461 -7.561 1.00 0.00 N ATOM 164 CA LEU A 14 -5.053 6.867 -7.804 1.00 0.00 C ATOM 165 C LEU A 14 -3.600 7.179 -7.459 1.00 0.00 C ATOM 166 O LEU A 14 -2.945 6.421 -6.744 1.00 0.00 O ATOM 167 CB LEU A 14 -5.987 7.759 -6.984 1.00 0.00 C ATOM 168 CG LEU A 14 -7.484 7.553 -7.214 1.00 0.00 C ATOM 169 CD1 LEU A 14 -8.236 7.584 -5.892 1.00 0.00 C ATOM 170 CD2 LEU A 14 -8.029 8.610 -8.164 1.00 0.00 C ATOM 0 H LEU A 14 -4.943 5.083 -6.708 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.207 7.068 -8.864 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.776 7.597 -5.927 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.746 8.800 -7.201 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.630 6.574 -7.670 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.300 7.436 -6.075 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.865 6.790 -5.244 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.082 8.549 -5.408 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.096 8.447 -8.316 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.870 9.600 -7.737 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.512 8.541 -9.121 1.00 0.00 H new ATOM 182 N ASP A 15 -3.104 8.301 -7.970 1.00 0.00 N ATOM 183 CA ASP A 15 -1.730 8.716 -7.714 1.00 0.00 C ATOM 184 C ASP A 15 -1.611 9.389 -6.350 1.00 0.00 C ATOM 185 O ASP A 15 -2.040 10.529 -6.170 1.00 0.00 O ATOM 186 CB ASP A 15 -1.249 9.668 -8.810 1.00 0.00 C ATOM 187 CG ASP A 15 -1.174 8.997 -10.168 1.00 0.00 C ATOM 188 OD1 ASP A 15 -2.214 8.491 -10.638 1.00 0.00 O ATOM 189 OD2 ASP A 15 -0.074 8.977 -10.760 1.00 0.00 O ATOM 0 H ASP A 15 -3.633 8.939 -8.564 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.101 7.826 -7.716 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.924 10.522 -8.867 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.265 10.056 -8.545 1.00 0.00 H new ATOM 194 N TYR A 16 -1.028 8.676 -5.393 1.00 0.00 N ATOM 195 CA TYR A 16 -0.856 9.203 -4.045 1.00 0.00 C ATOM 196 C TYR A 16 0.535 9.804 -3.868 1.00 0.00 C ATOM 197 O TYR A 16 1.538 9.089 -3.870 1.00 0.00 O ATOM 198 CB TYR A 16 -1.081 8.098 -3.011 1.00 0.00 C ATOM 199 CG TYR A 16 -1.116 8.602 -1.585 1.00 0.00 C ATOM 200 CD1 TYR A 16 -1.811 9.758 -1.253 1.00 0.00 C ATOM 201 CD2 TYR A 16 -0.453 7.922 -0.571 1.00 0.00 C ATOM 202 CE1 TYR A 16 -1.845 10.222 0.048 1.00 0.00 C ATOM 203 CE2 TYR A 16 -0.483 8.378 0.733 1.00 0.00 C ATOM 204 CZ TYR A 16 -1.180 9.528 1.037 1.00 0.00 C ATOM 205 OH TYR A 16 -1.211 9.986 2.334 1.00 0.00 O ATOM 0 H TYR A 16 -0.667 7.731 -5.526 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.594 9.990 -3.893 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.020 7.591 -3.232 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.288 7.356 -3.106 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.334 10.303 -2.025 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.095 7.022 -0.806 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.389 11.123 0.289 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.037 7.837 1.510 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.978 9.594 2.801 1.00 0.00 H new ATOM 215 N ASP A 17 0.588 11.122 -3.715 1.00 0.00 N ATOM 216 CA ASP A 17 1.855 11.821 -3.535 1.00 0.00 C ATOM 217 C ASP A 17 1.925 12.474 -2.158 1.00 0.00 C ATOM 218 O ASP A 17 1.814 13.692 -2.015 1.00 0.00 O ATOM 219 CB ASP A 17 2.037 12.880 -4.624 1.00 0.00 C ATOM 220 CG ASP A 17 3.463 13.388 -4.705 1.00 0.00 C ATOM 221 OD1 ASP A 17 3.910 14.057 -3.750 1.00 0.00 O ATOM 222 OD2 ASP A 17 4.132 13.115 -5.723 1.00 0.00 O ATOM 0 H ASP A 17 -0.232 11.728 -3.712 1.00 0.00 H new ATOM 0 HA ASP A 17 2.659 11.089 -3.612 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.749 12.459 -5.587 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.367 13.717 -4.428 1.00 0.00 H new ATOM 227 N PRO A 18 2.111 11.646 -1.119 1.00 0.00 N ATOM 228 CA PRO A 18 2.199 12.120 0.265 1.00 0.00 C ATOM 229 C PRO A 18 3.483 12.900 0.530 1.00 0.00 C ATOM 230 O PRO A 18 3.585 13.630 1.515 1.00 0.00 O ATOM 231 CB PRO A 18 2.180 10.827 1.084 1.00 0.00 C ATOM 232 CG PRO A 18 2.708 9.785 0.160 1.00 0.00 C ATOM 233 CD PRO A 18 2.251 10.183 -1.217 1.00 0.00 C ATOM 0 HA PRO A 18 1.392 12.809 0.512 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.799 10.915 1.977 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.171 10.585 1.418 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.796 9.733 0.211 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.329 8.798 0.427 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.976 9.899 -1.979 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.307 9.706 -1.481 1.00 0.00 H new ATOM 368 N ARG A 30 4.549 8.165 4.662 1.00 0.00 N ATOM 369 CA ARG A 30 3.800 7.253 3.806 1.00 0.00 C ATOM 370 C ARG A 30 4.529 7.026 2.485 1.00 0.00 C ATOM 371 O ARG A 30 5.495 7.722 2.168 1.00 0.00 O ATOM 372 CB ARG A 30 2.399 7.805 3.538 1.00 0.00 C ATOM 373 CG ARG A 30 1.505 7.819 4.768 1.00 0.00 C ATOM 374 CD ARG A 30 0.494 8.954 4.709 1.00 0.00 C ATOM 375 NE ARG A 30 0.029 9.342 6.038 1.00 0.00 N ATOM 376 CZ ARG A 30 0.727 10.111 6.865 1.00 0.00 C ATOM 377 NH1 ARG A 30 1.916 10.572 6.502 1.00 0.00 N ATOM 378 NH2 ARG A 30 0.236 10.421 8.058 1.00 0.00 N ATOM 0 HA ARG A 30 3.714 6.298 4.324 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.485 8.820 3.150 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.924 7.206 2.761 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.981 6.867 4.849 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.118 7.922 5.663 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.945 9.816 4.217 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.358 8.649 4.101 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.882 9.004 6.348 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.296 10.336 5.585 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.450 11.163 7.139 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.678 10.068 8.340 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.773 11.012 8.693 1.00 0.00 H new ATOM 392 N LEU A 31 4.062 6.047 1.718 1.00 0.00 N ATOM 393 CA LEU A 31 4.669 5.727 0.431 1.00 0.00 C ATOM 394 C LEU A 31 3.873 6.342 -0.715 1.00 0.00 C ATOM 395 O LEU A 31 2.643 6.311 -0.716 1.00 0.00 O ATOM 396 CB LEU A 31 4.758 4.210 0.249 1.00 0.00 C ATOM 397 CG LEU A 31 5.641 3.465 1.250 1.00 0.00 C ATOM 398 CD1 LEU A 31 5.599 1.967 0.987 1.00 0.00 C ATOM 399 CD2 LEU A 31 7.072 3.979 1.186 1.00 0.00 C ATOM 0 H LEU A 31 3.265 5.461 1.965 1.00 0.00 H new ATOM 0 HA LEU A 31 5.674 6.148 0.417 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.751 3.798 0.306 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.130 4.006 -0.755 1.00 0.00 H new ATOM 0 HG LEU A 31 5.255 3.649 2.253 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.233 1.453 1.709 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.574 1.609 1.085 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.959 1.764 -0.022 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.686 3.437 1.905 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.469 3.826 0.182 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.088 5.043 1.424 1.00 0.00 H new ATOM 411 N ALA A 32 4.584 6.899 -1.691 1.00 0.00 N ATOM 412 CA ALA A 32 3.943 7.518 -2.845 1.00 0.00 C ATOM 413 C ALA A 32 3.592 6.476 -3.901 1.00 0.00 C ATOM 414 O ALA A 32 4.476 5.873 -4.512 1.00 0.00 O ATOM 415 CB ALA A 32 4.846 8.590 -3.437 1.00 0.00 C ATOM 0 H ALA A 32 5.603 6.934 -1.705 1.00 0.00 H new ATOM 0 HA ALA A 32 3.016 7.984 -2.510 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.355 9.044 -4.298 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.043 9.355 -2.686 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.787 8.140 -3.752 1.00 0.00 H new ATOM 421 N LEU A 33 2.297 6.268 -4.112 1.00 0.00 N ATOM 422 CA LEU A 33 1.828 5.298 -5.096 1.00 0.00 C ATOM 423 C LEU A 33 1.390 5.993 -6.381 1.00 0.00 C ATOM 424 O LEU A 33 1.058 7.179 -6.375 1.00 0.00 O ATOM 425 CB LEU A 33 0.668 4.482 -4.523 1.00 0.00 C ATOM 426 CG LEU A 33 0.861 3.945 -3.105 1.00 0.00 C ATOM 427 CD1 LEU A 33 -0.400 3.243 -2.624 1.00 0.00 C ATOM 428 CD2 LEU A 33 2.053 3.002 -3.049 1.00 0.00 C ATOM 0 H LEU A 33 1.553 6.758 -3.615 1.00 0.00 H new ATOM 0 HA LEU A 33 2.655 4.628 -5.332 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.228 5.103 -4.536 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.481 3.638 -5.187 1.00 0.00 H new ATOM 0 HG LEU A 33 1.059 4.787 -2.442 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.244 2.867 -1.613 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.232 3.948 -2.625 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.629 2.410 -3.289 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.175 2.630 -2.032 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.886 2.163 -3.725 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.954 3.536 -3.350 1.00 0.00 H new ATOM 440 N ARG A 34 1.391 5.247 -7.481 1.00 0.00 N ATOM 441 CA ARG A 34 0.993 5.792 -8.773 1.00 0.00 C ATOM 442 C ARG A 34 -0.138 4.970 -9.384 1.00 0.00 C ATOM 443 O ARG A 34 -0.254 3.771 -9.132 1.00 0.00 O ATOM 444 CB ARG A 34 2.188 5.823 -9.728 1.00 0.00 C ATOM 445 CG ARG A 34 2.008 6.775 -10.899 1.00 0.00 C ATOM 446 CD ARG A 34 2.689 8.110 -10.641 1.00 0.00 C ATOM 447 NE ARG A 34 2.656 8.977 -11.815 1.00 0.00 N ATOM 448 CZ ARG A 34 2.886 10.285 -11.770 1.00 0.00 C ATOM 449 NH1 ARG A 34 3.164 10.873 -10.615 1.00 0.00 N ATOM 450 NH2 ARG A 34 2.838 11.006 -12.883 1.00 0.00 N ATOM 0 H ARG A 34 1.663 4.264 -7.503 1.00 0.00 H new ATOM 0 HA ARG A 34 0.636 6.810 -8.615 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.080 6.110 -9.171 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.362 4.818 -10.112 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.419 6.324 -11.802 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.945 6.936 -11.078 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.199 8.611 -9.806 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.724 7.938 -10.346 1.00 0.00 H new ATOM 0 HE ARG A 34 2.445 8.556 -12.720 1.00 0.00 H new ATOM 0 HH11 ARG A 34 3.202 10.321 -9.758 1.00 0.00 H new ATOM 0 HH12 ARG A 34 3.340 11.877 -10.583 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.625 10.556 -13.773 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.015 12.010 -12.848 1.00 0.00 H new ATOM 464 N ALA A 35 -0.971 5.624 -10.188 1.00 0.00 N ATOM 465 CA ALA A 35 -2.092 4.955 -10.836 1.00 0.00 C ATOM 466 C ALA A 35 -1.633 3.695 -11.562 1.00 0.00 C ATOM 467 O ALA A 35 -1.051 3.768 -12.644 1.00 0.00 O ATOM 468 CB ALA A 35 -2.784 5.902 -11.804 1.00 0.00 C ATOM 0 H ALA A 35 -0.890 6.617 -10.406 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.803 4.660 -10.064 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.619 5.389 -12.281 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.155 6.771 -11.260 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.075 6.226 -12.566 1.00 0.00 H new ATOM 474 N GLY A 36 -1.898 2.540 -10.960 1.00 0.00 N ATOM 475 CA GLY A 36 -1.504 1.280 -11.564 1.00 0.00 C ATOM 476 C GLY A 36 -0.221 0.729 -10.973 1.00 0.00 C ATOM 477 O GLY A 36 0.497 -0.026 -11.627 1.00 0.00 O ATOM 0 H GLY A 36 -2.379 2.454 -10.064 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.304 0.551 -11.431 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.375 1.420 -12.637 1.00 0.00 H new ATOM 481 N ASP A 37 0.067 1.109 -9.733 1.00 0.00 N ATOM 482 CA ASP A 37 1.273 0.649 -9.053 1.00 0.00 C ATOM 483 C ASP A 37 0.969 -0.551 -8.162 1.00 0.00 C ATOM 484 O ASP A 37 0.426 -0.403 -7.067 1.00 0.00 O ATOM 485 CB ASP A 37 1.877 1.779 -8.219 1.00 0.00 C ATOM 486 CG ASP A 37 2.837 2.639 -9.018 1.00 0.00 C ATOM 487 OD1 ASP A 37 2.923 2.445 -10.249 1.00 0.00 O ATOM 488 OD2 ASP A 37 3.502 3.506 -8.413 1.00 0.00 O ATOM 0 H ASP A 37 -0.518 1.734 -9.178 1.00 0.00 H new ATOM 0 HA ASP A 37 1.994 0.343 -9.811 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.076 2.404 -7.825 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.401 1.355 -7.362 1.00 0.00 H new ATOM 493 N VAL A 38 1.321 -1.741 -8.639 1.00 0.00 N ATOM 494 CA VAL A 38 1.087 -2.967 -7.885 1.00 0.00 C ATOM 495 C VAL A 38 1.983 -3.036 -6.654 1.00 0.00 C ATOM 496 O VAL A 38 3.136 -3.460 -6.735 1.00 0.00 O ATOM 497 CB VAL A 38 1.330 -4.215 -8.754 1.00 0.00 C ATOM 498 CG1 VAL A 38 1.116 -5.482 -7.941 1.00 0.00 C ATOM 499 CG2 VAL A 38 0.425 -4.197 -9.977 1.00 0.00 C ATOM 0 H VAL A 38 1.769 -1.882 -9.544 1.00 0.00 H new ATOM 0 HA VAL A 38 0.044 -2.950 -7.570 1.00 0.00 H new ATOM 0 HB VAL A 38 2.365 -4.202 -9.096 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.292 -6.353 -8.572 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.810 -5.496 -7.100 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.092 -5.506 -7.567 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.610 -5.086 -10.580 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.617 -4.185 -9.658 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.633 -3.307 -10.570 1.00 0.00 H new ATOM 509 N VAL A 39 1.445 -2.615 -5.513 1.00 0.00 N ATOM 510 CA VAL A 39 2.196 -2.630 -4.263 1.00 0.00 C ATOM 511 C VAL A 39 1.806 -3.827 -3.403 1.00 0.00 C ATOM 512 O VAL A 39 0.646 -4.237 -3.381 1.00 0.00 O ATOM 513 CB VAL A 39 1.970 -1.337 -3.458 1.00 0.00 C ATOM 514 CG1 VAL A 39 0.489 -1.137 -3.173 1.00 0.00 C ATOM 515 CG2 VAL A 39 2.771 -1.369 -2.165 1.00 0.00 C ATOM 0 H VAL A 39 0.493 -2.260 -5.429 1.00 0.00 H new ATOM 0 HA VAL A 39 3.251 -2.705 -4.527 1.00 0.00 H new ATOM 0 HB VAL A 39 2.317 -0.493 -4.054 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.349 -0.218 -2.603 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.056 -1.067 -4.114 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.112 -1.982 -2.597 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.600 -0.448 -1.608 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.456 -2.221 -1.563 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.832 -1.461 -2.397 1.00 0.00 H new ATOM 525 N MET A 40 2.784 -4.383 -2.695 1.00 0.00 N ATOM 526 CA MET A 40 2.542 -5.532 -1.830 1.00 0.00 C ATOM 527 C MET A 40 2.413 -5.099 -0.373 1.00 0.00 C ATOM 528 O MET A 40 3.291 -4.424 0.164 1.00 0.00 O ATOM 529 CB MET A 40 3.675 -6.551 -1.973 1.00 0.00 C ATOM 530 CG MET A 40 3.582 -7.705 -0.987 1.00 0.00 C ATOM 531 SD MET A 40 4.331 -9.219 -1.617 1.00 0.00 S ATOM 532 CE MET A 40 2.888 -10.078 -2.238 1.00 0.00 C ATOM 0 H MET A 40 3.750 -4.057 -2.703 1.00 0.00 H new ATOM 0 HA MET A 40 1.604 -5.995 -2.137 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.669 -6.949 -2.988 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.629 -6.043 -1.836 1.00 0.00 H new ATOM 0 HG2 MET A 40 4.072 -7.422 -0.055 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.534 -7.893 -0.752 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.760 -11.014 -1.694 1.00 0.00 H new ATOM 0 HE2 MET A 40 2.005 -9.454 -2.100 1.00 0.00 H new ATOM 0 HE3 MET A 40 3.019 -10.290 -3.299 1.00 0.00 H new ATOM 542 N VAL A 41 1.313 -5.492 0.261 1.00 0.00 N ATOM 543 CA VAL A 41 1.069 -5.145 1.656 1.00 0.00 C ATOM 544 C VAL A 41 1.185 -6.370 2.555 1.00 0.00 C ATOM 545 O VAL A 41 1.317 -7.496 2.074 1.00 0.00 O ATOM 546 CB VAL A 41 -0.324 -4.515 1.842 1.00 0.00 C ATOM 547 CG1 VAL A 41 -0.353 -3.104 1.273 1.00 0.00 C ATOM 548 CG2 VAL A 41 -1.392 -5.382 1.193 1.00 0.00 C ATOM 0 H VAL A 41 0.576 -6.051 -0.169 1.00 0.00 H new ATOM 0 HA VAL A 41 1.829 -4.417 1.939 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.536 -4.455 2.909 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.345 -2.675 1.414 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.385 -2.489 1.788 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.119 -3.136 0.209 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.370 -4.922 1.334 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.186 -5.476 0.127 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.387 -6.371 1.652 1.00 0.00 H new ATOM 558 N TYR A 42 1.134 -6.144 3.863 1.00 0.00 N ATOM 559 CA TYR A 42 1.235 -7.230 4.831 1.00 0.00 C ATOM 560 C TYR A 42 0.375 -6.946 6.059 1.00 0.00 C ATOM 561 O TYR A 42 0.275 -5.807 6.511 1.00 0.00 O ATOM 562 CB TYR A 42 2.692 -7.433 5.250 1.00 0.00 C ATOM 563 CG TYR A 42 3.608 -7.789 4.102 1.00 0.00 C ATOM 564 CD1 TYR A 42 3.784 -9.111 3.712 1.00 0.00 C ATOM 565 CD2 TYR A 42 4.300 -6.804 3.407 1.00 0.00 C ATOM 566 CE1 TYR A 42 4.621 -9.442 2.663 1.00 0.00 C ATOM 567 CE2 TYR A 42 5.137 -7.126 2.357 1.00 0.00 C ATOM 568 CZ TYR A 42 5.295 -8.446 1.989 1.00 0.00 C ATOM 569 OH TYR A 42 6.129 -8.770 0.944 1.00 0.00 O ATOM 0 H TYR A 42 1.023 -5.219 4.277 1.00 0.00 H new ATOM 0 HA TYR A 42 0.870 -8.141 4.357 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.055 -6.521 5.724 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.739 -8.223 6.000 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.257 -9.894 4.238 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.181 -5.769 3.693 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.746 -10.475 2.373 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.666 -6.348 1.826 1.00 0.00 H new ATOM 0 HH TYR A 42 5.594 -8.963 0.146 1.00 0.00 H new ATOM 579 N GLY A 43 -0.243 -7.994 6.595 1.00 0.00 N ATOM 580 CA GLY A 43 -1.086 -7.839 7.766 1.00 0.00 C ATOM 581 C GLY A 43 -2.175 -6.805 7.564 1.00 0.00 C ATOM 582 O GLY A 43 -2.305 -6.210 6.494 1.00 0.00 O ATOM 0 H GLY A 43 -0.175 -8.947 6.239 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.541 -8.798 8.011 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.470 -7.551 8.618 1.00 0.00 H new ATOM 586 N PRO A 44 -2.984 -6.579 8.610 1.00 0.00 N ATOM 587 CA PRO A 44 -4.083 -5.610 8.566 1.00 0.00 C ATOM 588 C PRO A 44 -3.584 -4.169 8.515 1.00 0.00 C ATOM 589 O PRO A 44 -2.389 -3.922 8.362 1.00 0.00 O ATOM 590 CB PRO A 44 -4.837 -5.868 9.873 1.00 0.00 C ATOM 591 CG PRO A 44 -3.818 -6.454 10.788 1.00 0.00 C ATOM 592 CD PRO A 44 -2.887 -7.251 9.916 1.00 0.00 C ATOM 0 HA PRO A 44 -4.696 -5.731 7.673 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.251 -4.945 10.280 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.672 -6.552 9.720 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.278 -5.672 11.323 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.288 -7.089 11.540 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.867 -7.238 10.300 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.191 -8.296 9.854 1.00 0.00 H new ATOM 600 N MET A 45 -4.508 -3.223 8.644 1.00 0.00 N ATOM 601 CA MET A 45 -4.161 -1.807 8.614 1.00 0.00 C ATOM 602 C MET A 45 -4.132 -1.225 10.023 1.00 0.00 C ATOM 603 O MET A 45 -4.377 -1.930 11.002 1.00 0.00 O ATOM 604 CB MET A 45 -5.159 -1.033 7.750 1.00 0.00 C ATOM 605 CG MET A 45 -6.580 -1.065 8.289 1.00 0.00 C ATOM 606 SD MET A 45 -7.611 -2.288 7.457 1.00 0.00 S ATOM 607 CE MET A 45 -8.071 -1.393 5.975 1.00 0.00 C ATOM 0 H MET A 45 -5.503 -3.411 8.770 1.00 0.00 H new ATOM 0 HA MET A 45 -3.166 -1.712 8.180 1.00 0.00 H new ATOM 0 HB2 MET A 45 -4.832 0.004 7.671 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.152 -1.447 6.742 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.555 -1.283 9.357 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.030 -0.079 8.176 1.00 0.00 H new ATOM 0 HE1 MET A 45 -8.668 -2.039 5.331 1.00 0.00 H new ATOM 0 HE2 MET A 45 -8.654 -0.513 6.247 1.00 0.00 H new ATOM 0 HE3 MET A 45 -7.171 -1.082 5.444 1.00 0.00 H new ATOM 617 N ASP A 46 -3.830 0.066 10.119 1.00 0.00 N ATOM 618 CA ASP A 46 -3.770 0.743 11.409 1.00 0.00 C ATOM 619 C ASP A 46 -5.111 1.385 11.749 1.00 0.00 C ATOM 620 O ASP A 46 -6.064 1.304 10.974 1.00 0.00 O ATOM 621 CB ASP A 46 -2.669 1.805 11.401 1.00 0.00 C ATOM 622 CG ASP A 46 -1.293 1.214 11.639 1.00 0.00 C ATOM 623 OD1 ASP A 46 -1.200 -0.017 11.828 1.00 0.00 O ATOM 624 OD2 ASP A 46 -0.310 1.983 11.636 1.00 0.00 O ATOM 0 H ASP A 46 -3.623 0.664 9.319 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.541 -0.001 12.172 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.677 2.325 10.443 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.880 2.549 12.170 1.00 0.00 H new ATOM 629 N ASP A 47 -5.178 2.023 12.913 1.00 0.00 N ATOM 630 CA ASP A 47 -6.402 2.680 13.355 1.00 0.00 C ATOM 631 C ASP A 47 -6.846 3.737 12.349 1.00 0.00 C ATOM 632 O ASP A 47 -8.041 3.938 12.133 1.00 0.00 O ATOM 633 CB ASP A 47 -6.194 3.321 14.729 1.00 0.00 C ATOM 634 CG ASP A 47 -5.893 2.297 15.806 1.00 0.00 C ATOM 635 OD1 ASP A 47 -6.851 1.715 16.355 1.00 0.00 O ATOM 636 OD2 ASP A 47 -4.699 2.078 16.099 1.00 0.00 O ATOM 0 H ASP A 47 -4.399 2.099 13.567 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.184 1.924 13.429 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.374 4.036 14.672 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.087 3.882 15.004 1.00 0.00 H new ATOM 641 N GLN A 48 -5.876 4.410 11.738 1.00 0.00 N ATOM 642 CA GLN A 48 -6.168 5.447 10.756 1.00 0.00 C ATOM 643 C GLN A 48 -6.674 4.837 9.453 1.00 0.00 C ATOM 644 O GLN A 48 -7.399 5.480 8.695 1.00 0.00 O ATOM 645 CB GLN A 48 -4.920 6.290 10.488 1.00 0.00 C ATOM 646 CG GLN A 48 -4.633 7.315 11.573 1.00 0.00 C ATOM 647 CD GLN A 48 -5.672 8.418 11.625 1.00 0.00 C ATOM 648 OE1 GLN A 48 -6.048 8.981 10.596 1.00 0.00 O ATOM 649 NE2 GLN A 48 -6.142 8.732 12.826 1.00 0.00 N ATOM 0 H GLN A 48 -4.882 4.256 11.906 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.950 6.088 11.163 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -4.060 5.628 10.388 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -5.038 6.806 9.535 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -4.593 6.813 12.540 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -3.651 7.755 11.401 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -5.802 8.239 13.652 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -6.843 9.466 12.923 1.00 0.00 H new ATOM 658 N GLY A 49 -6.287 3.591 9.199 1.00 0.00 N ATOM 659 CA GLY A 49 -6.711 2.915 7.987 1.00 0.00 C ATOM 660 C GLY A 49 -5.604 2.828 6.955 1.00 0.00 C ATOM 661 O GLY A 49 -5.850 2.969 5.757 1.00 0.00 O ATOM 0 H GLY A 49 -5.687 3.038 9.811 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.052 1.910 8.235 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.562 3.444 7.558 1.00 0.00 H new ATOM 665 N PHE A 50 -4.381 2.597 7.419 1.00 0.00 N ATOM 666 CA PHE A 50 -3.231 2.494 6.528 1.00 0.00 C ATOM 667 C PHE A 50 -2.639 1.088 6.563 1.00 0.00 C ATOM 668 O PHE A 50 -2.566 0.460 7.619 1.00 0.00 O ATOM 669 CB PHE A 50 -2.164 3.519 6.917 1.00 0.00 C ATOM 670 CG PHE A 50 -2.441 4.900 6.397 1.00 0.00 C ATOM 671 CD1 PHE A 50 -3.333 5.735 7.051 1.00 0.00 C ATOM 672 CD2 PHE A 50 -1.809 5.364 5.254 1.00 0.00 C ATOM 673 CE1 PHE A 50 -3.590 7.006 6.574 1.00 0.00 C ATOM 674 CE2 PHE A 50 -2.062 6.635 4.773 1.00 0.00 C ATOM 675 CZ PHE A 50 -2.953 7.457 5.434 1.00 0.00 C ATOM 0 H PHE A 50 -4.160 2.477 8.408 1.00 0.00 H new ATOM 0 HA PHE A 50 -3.570 2.701 5.513 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -2.088 3.557 8.004 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -1.197 3.185 6.541 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -3.833 5.388 7.943 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.111 4.725 4.733 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.288 7.647 7.092 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.563 6.985 3.881 1.00 0.00 H new ATOM 0 HZ PHE A 50 -3.152 8.451 5.061 1.00 0.00 H new ATOM 685 N TYR A 51 -2.219 0.601 5.401 1.00 0.00 N ATOM 686 CA TYR A 51 -1.636 -0.732 5.297 1.00 0.00 C ATOM 687 C TYR A 51 -0.112 -0.663 5.315 1.00 0.00 C ATOM 688 O TYR A 51 0.476 0.391 5.073 1.00 0.00 O ATOM 689 CB TYR A 51 -2.112 -1.421 4.016 1.00 0.00 C ATOM 690 CG TYR A 51 -3.463 -2.086 4.152 1.00 0.00 C ATOM 691 CD1 TYR A 51 -3.712 -2.994 5.174 1.00 0.00 C ATOM 692 CD2 TYR A 51 -4.489 -1.808 3.259 1.00 0.00 C ATOM 693 CE1 TYR A 51 -4.944 -3.605 5.302 1.00 0.00 C ATOM 694 CE2 TYR A 51 -5.725 -2.413 3.380 1.00 0.00 C ATOM 695 CZ TYR A 51 -5.948 -3.311 4.403 1.00 0.00 C ATOM 696 OH TYR A 51 -7.177 -3.917 4.526 1.00 0.00 O ATOM 0 H TYR A 51 -2.271 1.109 4.518 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.965 -1.313 6.158 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.158 -0.685 3.213 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.376 -2.169 3.721 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -2.929 -3.226 5.880 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.318 -1.107 2.456 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.120 -4.309 6.102 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.513 -2.184 2.677 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.421 -3.972 5.473 1.00 0.00 H new ATOM 706 N TYR A 52 0.521 -1.795 5.602 1.00 0.00 N ATOM 707 CA TYR A 52 1.976 -1.865 5.654 1.00 0.00 C ATOM 708 C TYR A 52 2.531 -2.588 4.430 1.00 0.00 C ATOM 709 O TYR A 52 2.552 -3.817 4.378 1.00 0.00 O ATOM 710 CB TYR A 52 2.428 -2.577 6.930 1.00 0.00 C ATOM 711 CG TYR A 52 3.926 -2.551 7.139 1.00 0.00 C ATOM 712 CD1 TYR A 52 4.630 -1.354 7.112 1.00 0.00 C ATOM 713 CD2 TYR A 52 4.636 -3.724 7.363 1.00 0.00 C ATOM 714 CE1 TYR A 52 5.998 -1.326 7.302 1.00 0.00 C ATOM 715 CE2 TYR A 52 6.004 -3.705 7.555 1.00 0.00 C ATOM 716 CZ TYR A 52 6.680 -2.504 7.524 1.00 0.00 C ATOM 717 OH TYR A 52 8.043 -2.481 7.714 1.00 0.00 O ATOM 0 H TYR A 52 0.049 -2.677 5.802 1.00 0.00 H new ATOM 0 HA TYR A 52 2.364 -0.846 5.658 1.00 0.00 H new ATOM 0 HB2 TYR A 52 1.942 -2.112 7.787 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.092 -3.613 6.896 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.099 -0.430 6.940 1.00 0.00 H new ATOM 0 HD2 TYR A 52 4.110 -4.667 7.387 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.531 -0.387 7.277 1.00 0.00 H new ATOM 0 HE2 TYR A 52 6.541 -4.626 7.728 1.00 0.00 H new ATOM 0 HH TYR A 52 8.369 -3.394 7.859 1.00 0.00 H new ATOM 727 N GLY A 53 2.981 -1.814 3.447 1.00 0.00 N ATOM 728 CA GLY A 53 3.530 -2.396 2.237 1.00 0.00 C ATOM 729 C GLY A 53 4.762 -1.661 1.747 1.00 0.00 C ATOM 730 O GLY A 53 5.257 -0.753 2.415 1.00 0.00 O ATOM 0 H GLY A 53 2.975 -0.794 3.467 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.783 -3.440 2.422 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.770 -2.386 1.456 1.00 0.00 H new ATOM 734 N GLU A 54 5.259 -2.055 0.579 1.00 0.00 N ATOM 735 CA GLU A 54 6.442 -1.428 0.002 1.00 0.00 C ATOM 736 C GLU A 54 6.401 -1.487 -1.522 1.00 0.00 C ATOM 737 O GLU A 54 6.070 -2.519 -2.106 1.00 0.00 O ATOM 738 CB GLU A 54 7.711 -2.111 0.516 1.00 0.00 C ATOM 739 CG GLU A 54 7.990 -3.451 -0.144 1.00 0.00 C ATOM 740 CD GLU A 54 9.223 -4.133 0.418 1.00 0.00 C ATOM 741 OE1 GLU A 54 10.331 -3.580 0.259 1.00 0.00 O ATOM 742 OE2 GLU A 54 9.079 -5.219 1.017 1.00 0.00 O ATOM 0 H GLU A 54 4.861 -2.805 0.014 1.00 0.00 H new ATOM 0 HA GLU A 54 6.452 -0.382 0.307 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.562 -1.450 0.351 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.625 -2.257 1.593 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.127 -4.103 -0.012 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.118 -3.304 -1.216 1.00 0.00 H new ATOM 749 N LEU A 55 6.740 -0.372 -2.161 1.00 0.00 N ATOM 750 CA LEU A 55 6.742 -0.295 -3.618 1.00 0.00 C ATOM 751 C LEU A 55 8.059 0.277 -4.131 1.00 0.00 C ATOM 752 O LEU A 55 8.356 1.454 -3.932 1.00 0.00 O ATOM 753 CB LEU A 55 5.575 0.566 -4.104 1.00 0.00 C ATOM 754 CG LEU A 55 5.463 0.752 -5.618 1.00 0.00 C ATOM 755 CD1 LEU A 55 4.661 -0.382 -6.237 1.00 0.00 C ATOM 756 CD2 LEU A 55 4.830 2.097 -5.944 1.00 0.00 C ATOM 0 H LEU A 55 7.017 0.491 -1.693 1.00 0.00 H new ATOM 0 HA LEU A 55 6.629 -1.305 -4.011 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.647 0.122 -3.743 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.659 1.550 -3.642 1.00 0.00 H new ATOM 0 HG LEU A 55 6.467 0.733 -6.043 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.592 -0.233 -7.315 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.156 -1.331 -6.033 1.00 0.00 H new ATOM 0 HD13 LEU A 55 3.659 -0.396 -5.808 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.758 2.213 -7.025 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.833 2.145 -5.507 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.445 2.898 -5.534 1.00 0.00 H new ATOM 768 N GLY A 56 8.846 -0.564 -4.795 1.00 0.00 N ATOM 769 CA GLY A 56 10.121 -0.124 -5.329 1.00 0.00 C ATOM 770 C GLY A 56 11.246 -0.251 -4.321 1.00 0.00 C ATOM 771 O GLY A 56 12.246 0.461 -4.403 1.00 0.00 O ATOM 0 H GLY A 56 8.623 -1.543 -4.973 1.00 0.00 H new ATOM 0 HA2 GLY A 56 10.363 -0.711 -6.215 1.00 0.00 H new ATOM 0 HA3 GLY A 56 10.039 0.915 -5.648 1.00 0.00 H new ATOM 775 N GLY A 57 11.083 -1.161 -3.365 1.00 0.00 N ATOM 776 CA GLY A 57 12.100 -1.361 -2.350 1.00 0.00 C ATOM 777 C GLY A 57 12.009 -0.345 -1.229 1.00 0.00 C ATOM 778 O GLY A 57 12.972 -0.134 -0.492 1.00 0.00 O ATOM 0 H GLY A 57 10.264 -1.763 -3.276 1.00 0.00 H new ATOM 0 HA2 GLY A 57 12.003 -2.364 -1.935 1.00 0.00 H new ATOM 0 HA3 GLY A 57 13.086 -1.301 -2.811 1.00 0.00 H new ATOM 782 N HIS A 58 10.847 0.288 -1.099 1.00 0.00 N ATOM 783 CA HIS A 58 10.633 1.289 -0.060 1.00 0.00 C ATOM 784 C HIS A 58 9.400 0.953 0.772 1.00 0.00 C ATOM 785 O HIS A 58 8.272 1.011 0.281 1.00 0.00 O ATOM 786 CB HIS A 58 10.480 2.677 -0.683 1.00 0.00 C ATOM 787 CG HIS A 58 11.646 3.085 -1.530 1.00 0.00 C ATOM 788 ND1 HIS A 58 12.926 3.219 -1.035 1.00 0.00 N ATOM 789 CD2 HIS A 58 11.720 3.388 -2.847 1.00 0.00 C ATOM 790 CE1 HIS A 58 13.736 3.588 -2.010 1.00 0.00 C ATOM 791 NE2 HIS A 58 13.030 3.698 -3.121 1.00 0.00 N ATOM 0 H HIS A 58 10.039 0.125 -1.700 1.00 0.00 H new ATOM 0 HA HIS A 58 11.503 1.288 0.596 1.00 0.00 H new ATOM 0 HB2 HIS A 58 9.576 2.696 -1.291 1.00 0.00 H new ATOM 0 HB3 HIS A 58 10.345 3.410 0.112 1.00 0.00 H new ATOM 0 HD2 HIS A 58 10.901 3.386 -3.552 1.00 0.00 H new ATOM 0 HE1 HIS A 58 14.796 3.769 -1.915 1.00 0.00 H new ATOM 0 HE2 HIS A 58 13.397 3.969 -4.033 1.00 0.00 H new ATOM 799 N ARG A 59 9.621 0.600 2.034 1.00 0.00 N ATOM 800 CA ARG A 59 8.528 0.253 2.934 1.00 0.00 C ATOM 801 C ARG A 59 7.897 1.507 3.532 1.00 0.00 C ATOM 802 O ARG A 59 8.517 2.569 3.569 1.00 0.00 O ATOM 803 CB ARG A 59 9.030 -0.662 4.053 1.00 0.00 C ATOM 804 CG ARG A 59 9.287 -2.090 3.602 1.00 0.00 C ATOM 805 CD ARG A 59 10.341 -2.766 4.465 1.00 0.00 C ATOM 806 NE ARG A 59 11.690 -2.556 3.946 1.00 0.00 N ATOM 807 CZ ARG A 59 12.793 -2.793 4.648 1.00 0.00 C ATOM 808 NH1 ARG A 59 12.707 -3.247 5.891 1.00 0.00 N ATOM 809 NH2 ARG A 59 13.985 -2.577 4.107 1.00 0.00 N ATOM 0 H ARG A 59 10.548 0.547 2.457 1.00 0.00 H new ATOM 0 HA ARG A 59 7.769 -0.275 2.356 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.951 -0.248 4.464 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.297 -0.671 4.860 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.359 -2.659 3.647 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.612 -2.091 2.561 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.280 -2.379 5.482 1.00 0.00 H new ATOM 0 HD3 ARG A 59 10.135 -3.835 4.518 1.00 0.00 H new ATOM 0 HE ARG A 59 11.791 -2.208 2.992 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.793 -3.415 6.310 1.00 0.00 H new ATOM 0 HH12 ARG A 59 13.555 -3.428 6.428 1.00 0.00 H new ATOM 0 HH21 ARG A 59 14.056 -2.229 3.151 1.00 0.00 H new ATOM 0 HH22 ARG A 59 14.831 -2.759 4.647 1.00 0.00 H new ATOM 823 N GLY A 60 6.659 1.375 4.000 1.00 0.00 N ATOM 824 CA GLY A 60 5.965 2.505 4.590 1.00 0.00 C ATOM 825 C GLY A 60 4.463 2.305 4.632 1.00 0.00 C ATOM 826 O GLY A 60 3.937 1.367 4.031 1.00 0.00 O ATOM 0 H GLY A 60 6.125 0.506 3.981 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.335 2.667 5.602 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.193 3.405 4.020 1.00 0.00 H new ATOM 830 N LEU A 61 3.770 3.186 5.345 1.00 0.00 N ATOM 831 CA LEU A 61 2.319 3.101 5.465 1.00 0.00 C ATOM 832 C LEU A 61 1.637 3.598 4.195 1.00 0.00 C ATOM 833 O LEU A 61 1.923 4.694 3.713 1.00 0.00 O ATOM 834 CB LEU A 61 1.839 3.916 6.668 1.00 0.00 C ATOM 835 CG LEU A 61 2.059 3.279 8.040 1.00 0.00 C ATOM 836 CD1 LEU A 61 1.619 4.228 9.145 1.00 0.00 C ATOM 837 CD2 LEU A 61 1.313 1.957 8.142 1.00 0.00 C ATOM 0 H LEU A 61 4.190 3.967 5.849 1.00 0.00 H new ATOM 0 HA LEU A 61 2.052 2.055 5.612 1.00 0.00 H new ATOM 0 HB2 LEU A 61 2.345 4.882 6.653 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.774 4.112 6.547 1.00 0.00 H new ATOM 0 HG LEU A 61 3.124 3.081 8.160 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.783 3.758 10.115 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.199 5.149 9.086 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.560 4.457 9.027 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.482 1.519 9.126 1.00 0.00 H new ATOM 0 HD22 LEU A 61 0.246 2.129 8.000 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.676 1.274 7.374 1.00 0.00 H new ATOM 849 N VAL A 62 0.733 2.785 3.657 1.00 0.00 N ATOM 850 CA VAL A 62 0.008 3.144 2.444 1.00 0.00 C ATOM 851 C VAL A 62 -1.485 3.292 2.720 1.00 0.00 C ATOM 852 O VAL A 62 -2.025 2.728 3.672 1.00 0.00 O ATOM 853 CB VAL A 62 0.212 2.093 1.337 1.00 0.00 C ATOM 854 CG1 VAL A 62 1.572 2.268 0.680 1.00 0.00 C ATOM 855 CG2 VAL A 62 0.059 0.689 1.901 1.00 0.00 C ATOM 0 H VAL A 62 0.485 1.874 4.042 1.00 0.00 H new ATOM 0 HA VAL A 62 0.409 4.100 2.106 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.554 2.239 0.575 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.699 1.517 -0.100 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.638 3.263 0.240 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.356 2.150 1.428 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.206 -0.041 1.105 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.801 0.528 2.683 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -0.940 0.572 2.320 1.00 0.00 H new ATOM 865 N PRO A 63 -2.169 4.069 1.868 1.00 0.00 N ATOM 866 CA PRO A 63 -3.609 4.310 1.998 1.00 0.00 C ATOM 867 C PRO A 63 -4.435 3.067 1.682 1.00 0.00 C ATOM 868 O PRO A 63 -4.264 2.447 0.633 1.00 0.00 O ATOM 869 CB PRO A 63 -3.881 5.408 0.968 1.00 0.00 C ATOM 870 CG PRO A 63 -2.798 5.254 -0.044 1.00 0.00 C ATOM 871 CD PRO A 63 -1.590 4.773 0.711 1.00 0.00 C ATOM 0 HA PRO A 63 -3.885 4.585 3.016 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -4.866 5.291 0.515 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -3.857 6.396 1.427 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.085 4.541 -0.817 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -2.594 6.201 -0.544 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -0.974 4.109 0.104 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -0.954 5.602 1.022 1.00 0.00 H new ATOM 879 N ALA A 64 -5.331 2.710 2.596 1.00 0.00 N ATOM 880 CA ALA A 64 -6.185 1.543 2.413 1.00 0.00 C ATOM 881 C ALA A 64 -7.484 1.918 1.707 1.00 0.00 C ATOM 882 O ALA A 64 -8.426 1.126 1.655 1.00 0.00 O ATOM 883 CB ALA A 64 -6.481 0.890 3.755 1.00 0.00 C ATOM 0 H ALA A 64 -5.484 3.212 3.471 1.00 0.00 H new ATOM 0 HA ALA A 64 -5.653 0.830 1.784 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -7.120 0.020 3.603 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -5.547 0.577 4.221 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -6.989 1.604 4.403 1.00 0.00 H new ATOM 889 N HIS A 65 -7.529 3.131 1.166 1.00 0.00 N ATOM 890 CA HIS A 65 -8.713 3.612 0.463 1.00 0.00 C ATOM 891 C HIS A 65 -8.401 3.883 -1.005 1.00 0.00 C ATOM 892 O HIS A 65 -9.281 3.802 -1.863 1.00 0.00 O ATOM 893 CB HIS A 65 -9.246 4.882 1.127 1.00 0.00 C ATOM 894 CG HIS A 65 -8.226 5.975 1.233 1.00 0.00 C ATOM 895 ND1 HIS A 65 -7.190 5.951 2.142 1.00 0.00 N ATOM 896 CD2 HIS A 65 -8.088 7.127 0.537 1.00 0.00 C ATOM 897 CE1 HIS A 65 -6.459 7.042 2.002 1.00 0.00 C ATOM 898 NE2 HIS A 65 -6.982 7.772 1.034 1.00 0.00 N ATOM 0 H HIS A 65 -6.759 3.799 1.201 1.00 0.00 H new ATOM 0 HA HIS A 65 -9.477 2.836 0.516 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -10.101 5.248 0.559 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -9.608 4.636 2.125 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -8.728 7.474 -0.260 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.583 7.294 2.581 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.623 8.669 0.708 1.00 0.00 H new ATOM 906 N LEU A 66 -7.144 4.207 -1.288 1.00 0.00 N ATOM 907 CA LEU A 66 -6.715 4.491 -2.653 1.00 0.00 C ATOM 908 C LEU A 66 -6.403 3.201 -3.405 1.00 0.00 C ATOM 909 O LEU A 66 -6.553 3.130 -4.626 1.00 0.00 O ATOM 910 CB LEU A 66 -5.484 5.400 -2.643 1.00 0.00 C ATOM 911 CG LEU A 66 -5.665 6.767 -1.983 1.00 0.00 C ATOM 912 CD1 LEU A 66 -4.340 7.511 -1.925 1.00 0.00 C ATOM 913 CD2 LEU A 66 -6.707 7.587 -2.731 1.00 0.00 C ATOM 0 H LEU A 66 -6.404 4.280 -0.590 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.531 5.000 -3.166 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.675 4.877 -2.133 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.164 5.556 -3.673 1.00 0.00 H new ATOM 0 HG LEU A 66 -6.017 6.613 -0.963 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.488 8.482 -1.452 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.622 6.931 -1.345 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -3.959 7.654 -2.936 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -6.823 8.557 -2.247 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -6.384 7.732 -3.762 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.661 7.060 -2.720 1.00 0.00 H new ATOM 925 N LEU A 67 -5.969 2.184 -2.670 1.00 0.00 N ATOM 926 CA LEU A 67 -5.638 0.894 -3.267 1.00 0.00 C ATOM 927 C LEU A 67 -6.893 0.191 -3.774 1.00 0.00 C ATOM 928 O LEU A 67 -8.012 0.581 -3.442 1.00 0.00 O ATOM 929 CB LEU A 67 -4.919 0.008 -2.249 1.00 0.00 C ATOM 930 CG LEU A 67 -3.501 0.437 -1.869 1.00 0.00 C ATOM 931 CD1 LEU A 67 -2.889 -0.552 -0.889 1.00 0.00 C ATOM 932 CD2 LEU A 67 -2.632 0.567 -3.111 1.00 0.00 C ATOM 0 H LEU A 67 -5.838 2.227 -1.659 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.976 1.073 -4.115 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -5.521 -0.030 -1.341 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.876 -1.006 -2.646 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.555 1.412 -1.384 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.880 -0.231 -0.630 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.499 -0.595 0.013 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.849 -1.540 -1.347 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.627 0.873 -2.821 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.585 -0.393 -3.624 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.061 1.315 -3.778 1.00 0.00 H new ATOM 944 N ASP A 68 -6.697 -0.848 -4.578 1.00 0.00 N ATOM 945 CA ASP A 68 -7.813 -1.609 -5.129 1.00 0.00 C ATOM 946 C ASP A 68 -7.545 -3.108 -5.040 1.00 0.00 C ATOM 947 O ASP A 68 -6.452 -3.574 -5.361 1.00 0.00 O ATOM 948 CB ASP A 68 -8.062 -1.209 -6.584 1.00 0.00 C ATOM 949 CG ASP A 68 -9.464 -1.553 -7.047 1.00 0.00 C ATOM 950 OD1 ASP A 68 -10.202 -2.199 -6.274 1.00 0.00 O ATOM 951 OD2 ASP A 68 -9.823 -1.178 -8.183 1.00 0.00 O ATOM 0 H ASP A 68 -5.777 -1.183 -4.863 1.00 0.00 H new ATOM 0 HA ASP A 68 -8.702 -1.381 -4.540 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.898 -0.137 -6.696 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.337 -1.711 -7.225 1.00 0.00 H new ATOM 956 N HIS A 69 -8.550 -3.859 -4.600 1.00 0.00 N ATOM 957 CA HIS A 69 -8.423 -5.306 -4.467 1.00 0.00 C ATOM 958 C HIS A 69 -8.517 -5.986 -5.830 1.00 0.00 C ATOM 959 O HIS A 69 -9.603 -6.122 -6.393 1.00 0.00 O ATOM 960 CB HIS A 69 -9.506 -5.851 -3.536 1.00 0.00 C ATOM 961 CG HIS A 69 -9.489 -5.233 -2.172 1.00 0.00 C ATOM 962 ND1 HIS A 69 -9.888 -3.936 -1.928 1.00 0.00 N ATOM 963 CD2 HIS A 69 -9.120 -5.743 -0.973 1.00 0.00 C ATOM 964 CE1 HIS A 69 -9.763 -3.674 -0.639 1.00 0.00 C ATOM 965 NE2 HIS A 69 -9.299 -4.754 -0.037 1.00 0.00 N ATOM 0 H HIS A 69 -9.461 -3.489 -4.330 1.00 0.00 H new ATOM 0 HA HIS A 69 -7.444 -5.523 -4.039 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -10.482 -5.683 -3.990 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -9.381 -6.929 -3.439 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -8.753 -6.742 -0.787 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -10.000 -2.736 -0.159 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -9.105 -4.840 0.961 1.00 0.00 H new ATOM 973 N MET A 70 -7.372 -6.412 -6.354 1.00 0.00 N ATOM 974 CA MET A 70 -7.327 -7.078 -7.650 1.00 0.00 C ATOM 975 C MET A 70 -8.246 -8.296 -7.668 1.00 0.00 C ATOM 976 O MET A 70 -8.433 -8.958 -6.647 1.00 0.00 O ATOM 977 CB MET A 70 -5.894 -7.502 -7.980 1.00 0.00 C ATOM 978 CG MET A 70 -5.120 -6.460 -8.771 1.00 0.00 C ATOM 979 SD MET A 70 -3.748 -7.173 -9.700 1.00 0.00 S ATOM 980 CE MET A 70 -2.373 -6.792 -8.618 1.00 0.00 C ATOM 0 H MET A 70 -6.464 -6.308 -5.901 1.00 0.00 H new ATOM 0 HA MET A 70 -7.673 -6.372 -8.405 1.00 0.00 H new ATOM 0 HB2 MET A 70 -5.362 -7.711 -7.052 1.00 0.00 H new ATOM 0 HB3 MET A 70 -5.920 -8.432 -8.548 1.00 0.00 H new ATOM 0 HG2 MET A 70 -5.797 -5.955 -9.460 1.00 0.00 H new ATOM 0 HG3 MET A 70 -4.737 -5.702 -8.088 1.00 0.00 H new ATOM 0 HE1 MET A 70 -1.690 -6.110 -9.124 1.00 0.00 H new ATOM 0 HE2 MET A 70 -2.746 -6.323 -7.708 1.00 0.00 H new ATOM 0 HE3 MET A 70 -1.845 -7.711 -8.363 1.00 0.00 H new