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 -129:sc= -1.05 (180deg=-6.18!) USER MOD Set 1.2: A 69 HIS : no HD1:sc= -0.0817 K(o=-1.1,f=-2.3) USER MOD Set 2.1: A 45 MET CE :methyl 177:sc= -1.11 (180deg=-1.12) USER MOD Set 2.2: A 51 TYR OH : rot 40:sc= 0.434 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl -115:sc= -0.154 (180deg=-1.68!) USER MOD Single : A 42 TYR OH : rot -98:sc= 1.11 USER MOD Single : A 48 GLN : amide:sc= -0.387 X(o=-0.39,f=-0.31) 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= -0.885 K(o=-0.89,f=-2.3) USER MOD Single : A 70 MET CE :methyl -113:sc= -0.917 (180deg=-2.55) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -0.210 -9.520 0.681 1.00 0.00 N ATOM 67 CA LYS A 8 -1.256 -9.332 -0.317 1.00 0.00 C ATOM 68 C LYS A 8 -0.775 -8.426 -1.446 1.00 0.00 C ATOM 69 O LYS A 8 0.249 -7.754 -1.321 1.00 0.00 O ATOM 70 CB LYS A 8 -2.507 -8.734 0.332 1.00 0.00 C ATOM 71 CG LYS A 8 -3.803 -9.168 -0.332 1.00 0.00 C ATOM 72 CD LYS A 8 -4.985 -9.034 0.614 1.00 0.00 C ATOM 73 CE LYS A 8 -5.245 -7.581 0.978 1.00 0.00 C ATOM 74 NZ LYS A 8 -6.502 -7.422 1.762 1.00 0.00 N ATOM 0 HA LYS A 8 -1.502 -10.307 -0.737 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.533 -9.021 1.383 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.438 -7.647 0.300 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.977 -8.563 -1.222 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.715 -10.203 -0.662 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.875 -9.458 0.149 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.794 -9.609 1.520 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.405 -7.196 1.556 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.306 -6.984 0.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.644 -6.417 1.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.307 -7.766 1.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.434 -7.971 2.643 1.00 0.00 H new ATOM 88 N ILE A 9 -1.519 -8.413 -2.547 1.00 0.00 N ATOM 89 CA ILE A 9 -1.169 -7.588 -3.696 1.00 0.00 C ATOM 90 C ILE A 9 -2.302 -6.632 -4.052 1.00 0.00 C ATOM 91 O ILE A 9 -3.422 -7.059 -4.333 1.00 0.00 O ATOM 92 CB ILE A 9 -0.833 -8.450 -4.927 1.00 0.00 C ATOM 93 CG1 ILE A 9 0.156 -9.555 -4.548 1.00 0.00 C ATOM 94 CG2 ILE A 9 -0.267 -7.584 -6.042 1.00 0.00 C ATOM 95 CD1 ILE A 9 0.510 -10.469 -5.700 1.00 0.00 C ATOM 0 H ILE A 9 -2.368 -8.965 -2.667 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.287 -7.013 -3.414 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.750 -8.917 -5.287 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.068 -9.099 -4.163 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.269 -10.150 -3.740 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.035 -8.208 -6.905 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.002 -6.831 -6.326 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.642 -7.092 -5.695 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.215 -11.228 -5.359 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.393 -10.953 -6.071 1.00 0.00 H new ATOM 0 HD13 ILE A 9 0.964 -9.886 -6.501 1.00 0.00 H new ATOM 107 N MET A 10 -2.003 -5.337 -4.042 1.00 0.00 N ATOM 108 CA MET A 10 -2.996 -4.321 -4.367 1.00 0.00 C ATOM 109 C MET A 10 -2.426 -3.296 -5.343 1.00 0.00 C ATOM 110 O MET A 10 -1.211 -3.203 -5.519 1.00 0.00 O ATOM 111 CB MET A 10 -3.475 -3.619 -3.095 1.00 0.00 C ATOM 112 CG MET A 10 -4.039 -4.570 -2.052 1.00 0.00 C ATOM 113 SD MET A 10 -5.839 -4.515 -1.963 1.00 0.00 S ATOM 114 CE MET A 10 -6.093 -2.893 -1.247 1.00 0.00 C ATOM 0 H MET A 10 -1.081 -4.967 -3.812 1.00 0.00 H new ATOM 0 HA MET A 10 -3.843 -4.816 -4.841 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.642 -3.067 -2.659 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.239 -2.888 -3.359 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.721 -5.587 -2.284 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.623 -4.321 -1.076 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.758 -2.975 -0.387 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.135 -2.482 -0.927 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.541 -2.233 -1.990 1.00 0.00 H new ATOM 124 N ILE A 11 -3.311 -2.532 -5.975 1.00 0.00 N ATOM 125 CA ILE A 11 -2.894 -1.514 -6.932 1.00 0.00 C ATOM 126 C ILE A 11 -3.456 -0.147 -6.560 1.00 0.00 C ATOM 127 O ILE A 11 -4.599 -0.033 -6.119 1.00 0.00 O ATOM 128 CB ILE A 11 -3.343 -1.869 -8.362 1.00 0.00 C ATOM 129 CG1 ILE A 11 -2.576 -3.090 -8.873 1.00 0.00 C ATOM 130 CG2 ILE A 11 -3.139 -0.682 -9.291 1.00 0.00 C ATOM 131 CD1 ILE A 11 -3.148 -3.674 -10.146 1.00 0.00 C ATOM 0 H ILE A 11 -4.320 -2.598 -5.842 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.805 -1.477 -6.900 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.405 -2.113 -8.343 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.537 -2.810 -9.046 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.574 -3.858 -8.099 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.461 -0.948 -10.298 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.726 0.164 -8.934 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.084 -0.410 -9.308 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.554 -4.536 -10.450 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.178 -3.986 -9.973 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.124 -2.921 -10.934 1.00 0.00 H new ATOM 143 N ALA A 12 -2.644 0.890 -6.741 1.00 0.00 N ATOM 144 CA ALA A 12 -3.060 2.251 -6.428 1.00 0.00 C ATOM 145 C ALA A 12 -4.044 2.777 -7.468 1.00 0.00 C ATOM 146 O ALA A 12 -3.649 3.176 -8.563 1.00 0.00 O ATOM 147 CB ALA A 12 -1.848 3.166 -6.335 1.00 0.00 C ATOM 0 H ALA A 12 -1.694 0.813 -7.103 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.565 2.237 -5.462 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.174 4.179 -6.101 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.182 2.809 -5.550 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.319 3.167 -7.288 1.00 0.00 H new ATOM 153 N ALA A 13 -5.326 2.774 -7.118 1.00 0.00 N ATOM 154 CA ALA A 13 -6.365 3.253 -8.020 1.00 0.00 C ATOM 155 C ALA A 13 -6.131 4.710 -8.405 1.00 0.00 C ATOM 156 O ALA A 13 -6.627 5.180 -9.430 1.00 0.00 O ATOM 157 CB ALA A 13 -7.736 3.087 -7.382 1.00 0.00 C ATOM 0 H ALA A 13 -5.670 2.445 -6.216 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.325 2.654 -8.930 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.502 3.449 -8.067 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.911 2.033 -7.165 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.778 3.660 -6.455 1.00 0.00 H new ATOM 163 N LEU A 14 -5.374 5.420 -7.576 1.00 0.00 N ATOM 164 CA LEU A 14 -5.074 6.826 -7.829 1.00 0.00 C ATOM 165 C LEU A 14 -3.620 7.141 -7.494 1.00 0.00 C ATOM 166 O LEU A 14 -2.955 6.380 -6.790 1.00 0.00 O ATOM 167 CB LEU A 14 -6.004 7.721 -7.009 1.00 0.00 C ATOM 168 CG LEU A 14 -7.503 7.516 -7.232 1.00 0.00 C ATOM 169 CD1 LEU A 14 -8.251 7.559 -5.909 1.00 0.00 C ATOM 170 CD2 LEU A 14 -8.048 8.565 -8.190 1.00 0.00 C ATOM 0 H LEU A 14 -4.957 5.046 -6.724 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.233 7.022 -8.889 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.789 7.562 -5.952 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.763 8.761 -7.230 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.653 6.533 -7.678 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.316 7.411 -6.088 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.880 6.769 -5.255 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.094 8.527 -5.434 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.116 8.404 -8.337 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.885 9.559 -7.773 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.534 8.485 -9.148 1.00 0.00 H new ATOM 182 N ASP A 15 -3.133 8.269 -8.000 1.00 0.00 N ATOM 183 CA ASP A 15 -1.758 8.687 -7.752 1.00 0.00 C ATOM 184 C ASP A 15 -1.640 9.392 -6.405 1.00 0.00 C ATOM 185 O ASP A 15 -2.057 10.541 -6.255 1.00 0.00 O ATOM 186 CB ASP A 15 -1.274 9.612 -8.870 1.00 0.00 C ATOM 187 CG ASP A 15 -2.240 10.749 -9.139 1.00 0.00 C ATOM 188 OD1 ASP A 15 -3.264 10.512 -9.814 1.00 0.00 O ATOM 189 OD2 ASP A 15 -1.973 11.877 -8.673 1.00 0.00 O ATOM 0 H ASP A 15 -3.670 8.910 -8.584 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.131 7.796 -7.732 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.300 10.022 -8.602 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.136 9.033 -9.783 1.00 0.00 H new ATOM 194 N TYR A 16 -1.069 8.696 -5.427 1.00 0.00 N ATOM 195 CA TYR A 16 -0.899 9.254 -4.091 1.00 0.00 C ATOM 196 C TYR A 16 0.489 9.866 -3.929 1.00 0.00 C ATOM 197 O TYR A 16 1.502 9.177 -4.050 1.00 0.00 O ATOM 198 CB TYR A 16 -1.118 8.172 -3.032 1.00 0.00 C ATOM 199 CG TYR A 16 -1.150 8.706 -1.618 1.00 0.00 C ATOM 200 CD1 TYR A 16 -1.831 9.878 -1.312 1.00 0.00 C ATOM 201 CD2 TYR A 16 -0.497 8.040 -0.588 1.00 0.00 C ATOM 202 CE1 TYR A 16 -1.862 10.370 -0.021 1.00 0.00 C ATOM 203 CE2 TYR A 16 -0.524 8.524 0.706 1.00 0.00 C ATOM 204 CZ TYR A 16 -1.207 9.689 0.984 1.00 0.00 C ATOM 205 OH TYR A 16 -1.235 10.176 2.271 1.00 0.00 O ATOM 0 H TYR A 16 -0.716 7.745 -5.535 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.641 10.041 -3.956 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.057 7.658 -3.239 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.324 7.430 -3.113 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.345 10.414 -2.097 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.041 7.128 -0.803 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.396 11.282 0.200 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.013 7.993 1.495 1.00 0.00 H new ATOM 0 HH TYR A 16 -0.726 9.579 2.858 1.00 0.00 H new ATOM 215 N ASP A 17 0.526 11.165 -3.653 1.00 0.00 N ATOM 216 CA ASP A 17 1.789 11.872 -3.472 1.00 0.00 C ATOM 217 C ASP A 17 1.877 12.478 -2.075 1.00 0.00 C ATOM 218 O ASP A 17 1.748 13.689 -1.887 1.00 0.00 O ATOM 219 CB ASP A 17 1.940 12.968 -4.527 1.00 0.00 C ATOM 220 CG ASP A 17 3.377 13.423 -4.689 1.00 0.00 C ATOM 221 OD1 ASP A 17 4.280 12.561 -4.650 1.00 0.00 O ATOM 222 OD2 ASP A 17 3.599 14.641 -4.854 1.00 0.00 O ATOM 0 H ASP A 17 -0.303 11.750 -3.550 1.00 0.00 H new ATOM 0 HA ASP A 17 2.600 11.153 -3.588 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.568 12.601 -5.484 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.321 13.822 -4.251 1.00 0.00 H new ATOM 227 N PRO A 18 2.100 11.619 -1.069 1.00 0.00 N ATOM 228 CA PRO A 18 2.209 12.047 0.329 1.00 0.00 C ATOM 229 C PRO A 18 3.484 12.841 0.594 1.00 0.00 C ATOM 230 O PRO A 18 3.610 13.508 1.620 1.00 0.00 O ATOM 231 CB PRO A 18 2.230 10.727 1.103 1.00 0.00 C ATOM 232 CG PRO A 18 2.755 9.727 0.132 1.00 0.00 C ATOM 233 CD PRO A 18 2.263 10.163 -1.220 1.00 0.00 C ATOM 0 HA PRO A 18 1.395 12.712 0.617 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.867 10.795 1.985 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.233 10.456 1.450 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.844 9.692 0.158 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.398 8.725 0.372 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.977 9.918 -2.006 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.322 9.678 -1.481 1.00 0.00 H new ATOM 368 N ARG A 30 4.084 8.402 4.377 1.00 0.00 N ATOM 369 CA ARG A 30 3.632 7.207 3.674 1.00 0.00 C ATOM 370 C ARG A 30 4.393 7.026 2.364 1.00 0.00 C ATOM 371 O ARG A 30 5.252 7.837 2.016 1.00 0.00 O ATOM 372 CB ARG A 30 2.130 7.292 3.395 1.00 0.00 C ATOM 373 CG ARG A 30 1.267 6.980 4.607 1.00 0.00 C ATOM 374 CD ARG A 30 0.756 8.250 5.269 1.00 0.00 C ATOM 375 NE ARG A 30 0.495 8.059 6.693 1.00 0.00 N ATOM 376 CZ ARG A 30 -0.141 8.946 7.450 1.00 0.00 C ATOM 377 NH1 ARG A 30 -0.578 10.081 6.921 1.00 0.00 N ATOM 378 NH2 ARG A 30 -0.341 8.700 8.738 1.00 0.00 N ATOM 0 HA ARG A 30 3.829 6.345 4.311 1.00 0.00 H new ATOM 0 HB2 ARG A 30 1.891 8.294 3.038 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.878 6.599 2.592 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.422 6.361 4.304 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.845 6.400 5.327 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.489 9.047 5.139 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.159 8.574 4.773 1.00 0.00 H new ATOM 0 HE ARG A 30 0.819 7.197 7.131 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.426 10.274 5.931 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.066 10.761 7.504 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.006 7.828 9.149 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.830 9.382 9.318 1.00 0.00 H new ATOM 392 N LEU A 31 4.074 5.957 1.643 1.00 0.00 N ATOM 393 CA LEU A 31 4.728 5.669 0.371 1.00 0.00 C ATOM 394 C LEU A 31 3.935 6.252 -0.794 1.00 0.00 C ATOM 395 O LEU A 31 2.716 6.096 -0.868 1.00 0.00 O ATOM 396 CB LEU A 31 4.888 4.158 0.189 1.00 0.00 C ATOM 397 CG LEU A 31 5.840 3.462 1.163 1.00 0.00 C ATOM 398 CD1 LEU A 31 5.744 1.951 1.014 1.00 0.00 C ATOM 399 CD2 LEU A 31 7.269 3.932 0.939 1.00 0.00 C ATOM 0 H LEU A 31 3.367 5.275 1.917 1.00 0.00 H new ATOM 0 HA LEU A 31 5.714 6.134 0.384 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.905 3.695 0.279 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.237 3.969 -0.826 1.00 0.00 H new ATOM 0 HG LEU A 31 5.547 3.726 2.179 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.428 1.472 1.715 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.724 1.629 1.225 1.00 0.00 H new ATOM 0 HD13 LEU A 31 6.011 1.668 -0.004 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.932 3.426 1.641 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.573 3.698 -0.081 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.327 5.009 1.097 1.00 0.00 H new ATOM 411 N ALA A 32 4.635 6.923 -1.702 1.00 0.00 N ATOM 412 CA ALA A 32 3.997 7.525 -2.866 1.00 0.00 C ATOM 413 C ALA A 32 3.632 6.467 -3.902 1.00 0.00 C ATOM 414 O ALA A 32 4.501 5.762 -4.417 1.00 0.00 O ATOM 415 CB ALA A 32 4.908 8.577 -3.482 1.00 0.00 C ATOM 0 H ALA A 32 5.644 7.064 -1.654 1.00 0.00 H new ATOM 0 HA ALA A 32 3.076 8.005 -2.536 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.419 9.018 -4.350 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.114 9.355 -2.747 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.844 8.112 -3.790 1.00 0.00 H new ATOM 421 N LEU A 33 2.343 6.360 -4.202 1.00 0.00 N ATOM 422 CA LEU A 33 1.862 5.386 -5.177 1.00 0.00 C ATOM 423 C LEU A 33 1.379 6.080 -6.447 1.00 0.00 C ATOM 424 O LEU A 33 1.053 7.267 -6.432 1.00 0.00 O ATOM 425 CB LEU A 33 0.730 4.551 -4.576 1.00 0.00 C ATOM 426 CG LEU A 33 0.993 3.962 -3.190 1.00 0.00 C ATOM 427 CD1 LEU A 33 -0.245 3.249 -2.669 1.00 0.00 C ATOM 428 CD2 LEU A 33 2.180 3.010 -3.231 1.00 0.00 C ATOM 0 H LEU A 33 1.611 6.935 -3.785 1.00 0.00 H new ATOM 0 HA LEU A 33 2.691 4.729 -5.438 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.163 5.173 -4.521 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.507 3.732 -5.260 1.00 0.00 H new ATOM 0 HG LEU A 33 1.231 4.779 -2.509 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.039 2.836 -1.681 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.071 3.957 -2.601 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.514 2.442 -3.351 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.352 2.600 -2.236 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.971 2.197 -3.927 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.068 3.550 -3.560 1.00 0.00 H new ATOM 440 N ARG A 34 1.334 5.330 -7.543 1.00 0.00 N ATOM 441 CA ARG A 34 0.890 5.873 -8.821 1.00 0.00 C ATOM 442 C ARG A 34 -0.233 5.024 -9.411 1.00 0.00 C ATOM 443 O ARG A 34 -0.352 3.838 -9.108 1.00 0.00 O ATOM 444 CB ARG A 34 2.060 5.943 -9.804 1.00 0.00 C ATOM 445 CG ARG A 34 2.784 7.280 -9.795 1.00 0.00 C ATOM 446 CD ARG A 34 2.121 8.278 -10.730 1.00 0.00 C ATOM 447 NE ARG A 34 2.453 8.022 -12.129 1.00 0.00 N ATOM 448 CZ ARG A 34 1.943 8.711 -13.144 1.00 0.00 C ATOM 449 NH1 ARG A 34 1.083 9.694 -12.917 1.00 0.00 N ATOM 450 NH2 ARG A 34 2.294 8.418 -14.390 1.00 0.00 N ATOM 0 H ARG A 34 1.599 4.346 -7.572 1.00 0.00 H new ATOM 0 HA ARG A 34 0.510 6.880 -8.647 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.772 5.152 -9.566 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.690 5.746 -10.810 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.796 7.682 -8.782 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.822 7.135 -10.093 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.040 8.233 -10.600 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.433 9.288 -10.462 1.00 0.00 H new ATOM 0 HE ARG A 34 3.113 7.273 -12.338 1.00 0.00 H new ATOM 0 HH11 ARG A 34 0.811 9.923 -11.961 1.00 0.00 H new ATOM 0 HH12 ARG A 34 0.693 10.221 -13.698 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.956 7.663 -14.569 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.902 8.948 -15.168 1.00 0.00 H new ATOM 464 N ALA A 35 -1.053 5.642 -10.255 1.00 0.00 N ATOM 465 CA ALA A 35 -2.165 4.943 -10.888 1.00 0.00 C ATOM 466 C ALA A 35 -1.687 3.684 -11.602 1.00 0.00 C ATOM 467 O ALA A 35 -1.131 3.752 -12.697 1.00 0.00 O ATOM 468 CB ALA A 35 -2.881 5.866 -11.864 1.00 0.00 C ATOM 0 H ALA A 35 -0.968 6.624 -10.516 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.865 4.643 -10.108 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.709 5.331 -12.330 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.265 6.734 -11.329 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.182 6.194 -12.634 1.00 0.00 H new ATOM 474 N GLY A 36 -1.906 2.533 -10.973 1.00 0.00 N ATOM 475 CA GLY A 36 -1.491 1.274 -11.563 1.00 0.00 C ATOM 476 C GLY A 36 -0.201 0.750 -10.964 1.00 0.00 C ATOM 477 O GLY A 36 0.536 0.006 -11.612 1.00 0.00 O ATOM 0 H GLY A 36 -2.364 2.450 -10.065 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.279 0.534 -11.424 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.362 1.405 -12.637 1.00 0.00 H new ATOM 481 N ASP A 37 0.074 1.140 -9.724 1.00 0.00 N ATOM 482 CA ASP A 37 1.284 0.705 -9.036 1.00 0.00 C ATOM 483 C ASP A 37 0.997 -0.492 -8.135 1.00 0.00 C ATOM 484 O ASP A 37 0.450 -0.342 -7.042 1.00 0.00 O ATOM 485 CB ASP A 37 1.868 1.853 -8.211 1.00 0.00 C ATOM 486 CG ASP A 37 2.803 2.730 -9.019 1.00 0.00 C ATOM 487 OD1 ASP A 37 2.547 2.915 -10.227 1.00 0.00 O ATOM 488 OD2 ASP A 37 3.793 3.231 -8.444 1.00 0.00 O ATOM 0 H ASP A 37 -0.525 1.757 -9.175 1.00 0.00 H new ATOM 0 HA ASP A 37 2.012 0.403 -9.789 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.055 2.462 -7.815 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.406 1.445 -7.356 1.00 0.00 H new ATOM 493 N VAL A 38 1.370 -1.680 -8.601 1.00 0.00 N ATOM 494 CA VAL A 38 1.152 -2.903 -7.837 1.00 0.00 C ATOM 495 C VAL A 38 2.056 -2.952 -6.610 1.00 0.00 C ATOM 496 O VAL A 38 3.245 -3.257 -6.714 1.00 0.00 O ATOM 497 CB VAL A 38 1.405 -4.155 -8.698 1.00 0.00 C ATOM 498 CG1 VAL A 38 1.214 -5.418 -7.873 1.00 0.00 C ATOM 499 CG2 VAL A 38 0.489 -4.158 -9.913 1.00 0.00 C ATOM 0 H VAL A 38 1.824 -1.821 -9.503 1.00 0.00 H new ATOM 0 HA VAL A 38 0.110 -2.896 -7.517 1.00 0.00 H new ATOM 0 HB VAL A 38 2.437 -4.132 -9.049 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.397 -6.292 -8.498 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.914 -5.416 -7.038 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.194 -5.452 -7.491 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.680 -5.049 -10.511 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.550 -4.158 -9.585 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.680 -3.269 -10.515 1.00 0.00 H new ATOM 509 N VAL A 39 1.486 -2.651 -5.448 1.00 0.00 N ATOM 510 CA VAL A 39 2.239 -2.663 -4.200 1.00 0.00 C ATOM 511 C VAL A 39 1.843 -3.850 -3.330 1.00 0.00 C ATOM 512 O VAL A 39 0.678 -4.247 -3.297 1.00 0.00 O ATOM 513 CB VAL A 39 2.026 -1.362 -3.404 1.00 0.00 C ATOM 514 CG1 VAL A 39 0.547 -1.149 -3.116 1.00 0.00 C ATOM 515 CG2 VAL A 39 2.830 -1.391 -2.113 1.00 0.00 C ATOM 0 H VAL A 39 0.504 -2.396 -5.345 1.00 0.00 H new ATOM 0 HA VAL A 39 3.292 -2.748 -4.467 1.00 0.00 H new ATOM 0 HB VAL A 39 2.379 -0.525 -4.007 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.415 -0.225 -2.553 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.001 -1.082 -4.056 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.166 -1.987 -2.533 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.668 -0.464 -1.563 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.509 -2.236 -1.503 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.890 -1.494 -2.347 1.00 0.00 H new ATOM 525 N MET A 40 2.819 -4.413 -2.626 1.00 0.00 N ATOM 526 CA MET A 40 2.571 -5.555 -1.754 1.00 0.00 C ATOM 527 C MET A 40 2.416 -5.108 -0.304 1.00 0.00 C ATOM 528 O MET A 40 3.289 -4.435 0.246 1.00 0.00 O ATOM 529 CB MET A 40 3.712 -6.568 -1.867 1.00 0.00 C ATOM 530 CG MET A 40 3.592 -7.730 -0.895 1.00 0.00 C ATOM 531 SD MET A 40 4.342 -9.244 -1.525 1.00 0.00 S ATOM 532 CE MET A 40 2.902 -10.093 -2.167 1.00 0.00 C ATOM 0 H MET A 40 3.789 -4.097 -2.642 1.00 0.00 H new ATOM 0 HA MET A 40 1.642 -6.028 -2.072 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.741 -6.958 -2.884 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.659 -6.057 -1.694 1.00 0.00 H new ATOM 0 HG2 MET A 40 4.066 -7.460 0.048 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.539 -7.913 -0.682 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.732 -11.005 -1.595 1.00 0.00 H new ATOM 0 HE2 MET A 40 2.030 -9.444 -2.084 1.00 0.00 H new ATOM 0 HE3 MET A 40 3.066 -10.347 -3.214 1.00 0.00 H new ATOM 542 N VAL A 41 1.299 -5.484 0.311 1.00 0.00 N ATOM 543 CA VAL A 41 1.030 -5.122 1.698 1.00 0.00 C ATOM 544 C VAL A 41 1.171 -6.329 2.618 1.00 0.00 C ATOM 545 O VAL A 41 1.369 -7.454 2.158 1.00 0.00 O ATOM 546 CB VAL A 41 -0.382 -4.529 1.859 1.00 0.00 C ATOM 547 CG1 VAL A 41 -0.454 -3.143 1.236 1.00 0.00 C ATOM 548 CG2 VAL A 41 -1.421 -5.453 1.243 1.00 0.00 C ATOM 0 H VAL A 41 0.566 -6.039 -0.130 1.00 0.00 H new ATOM 0 HA VAL A 41 1.766 -4.368 1.977 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.598 -4.435 2.923 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.459 -2.740 1.360 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.263 -2.486 1.727 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.218 -3.209 0.174 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.413 -5.018 1.366 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.210 -5.581 0.181 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.386 -6.423 1.740 1.00 0.00 H new ATOM 558 N TYR A 42 1.066 -6.089 3.920 1.00 0.00 N ATOM 559 CA TYR A 42 1.183 -7.156 4.906 1.00 0.00 C ATOM 560 C TYR A 42 0.305 -6.874 6.122 1.00 0.00 C ATOM 561 O TYR A 42 0.237 -5.744 6.604 1.00 0.00 O ATOM 562 CB TYR A 42 2.640 -7.318 5.343 1.00 0.00 C ATOM 563 CG TYR A 42 3.572 -7.695 4.214 1.00 0.00 C ATOM 564 CD1 TYR A 42 4.198 -6.720 3.447 1.00 0.00 C ATOM 565 CD2 TYR A 42 3.828 -9.028 3.914 1.00 0.00 C ATOM 566 CE1 TYR A 42 5.049 -7.061 2.414 1.00 0.00 C ATOM 567 CE2 TYR A 42 4.679 -9.378 2.884 1.00 0.00 C ATOM 568 CZ TYR A 42 5.287 -8.391 2.136 1.00 0.00 C ATOM 569 OH TYR A 42 6.136 -8.734 1.109 1.00 0.00 O ATOM 0 H TYR A 42 0.900 -5.164 4.317 1.00 0.00 H new ATOM 0 HA TYR A 42 0.844 -8.082 4.442 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.983 -6.385 5.789 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.695 -8.082 6.119 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.016 -5.677 3.662 1.00 0.00 H new ATOM 0 HD2 TYR A 42 3.353 -9.804 4.497 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.526 -6.290 1.827 1.00 0.00 H new ATOM 0 HE2 TYR A 42 4.867 -10.419 2.665 1.00 0.00 H new ATOM 0 HH TYR A 42 5.612 -8.942 0.307 1.00 0.00 H new ATOM 579 N GLY A 43 -0.367 -7.911 6.612 1.00 0.00 N ATOM 580 CA GLY A 43 -1.232 -7.756 7.767 1.00 0.00 C ATOM 581 C GLY A 43 -2.312 -6.715 7.547 1.00 0.00 C ATOM 582 O GLY A 43 -2.413 -6.111 6.479 1.00 0.00 O ATOM 0 H GLY A 43 -0.328 -8.856 6.230 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.697 -8.714 8.000 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.631 -7.475 8.632 1.00 0.00 H new ATOM 586 N PRO A 44 -3.145 -6.495 8.574 1.00 0.00 N ATOM 587 CA PRO A 44 -4.239 -5.521 8.512 1.00 0.00 C ATOM 588 C PRO A 44 -3.734 -4.083 8.486 1.00 0.00 C ATOM 589 O PRO A 44 -2.534 -3.839 8.358 1.00 0.00 O ATOM 590 CB PRO A 44 -5.026 -5.788 9.797 1.00 0.00 C ATOM 591 CG PRO A 44 -4.032 -6.386 10.732 1.00 0.00 C ATOM 592 CD PRO A 44 -3.084 -7.179 9.877 1.00 0.00 C ATOM 0 HA PRO A 44 -4.831 -5.631 7.603 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.447 -4.868 10.202 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.859 -6.467 9.617 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.502 -5.611 11.286 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.522 -7.025 11.467 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -2.074 -7.174 10.286 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.391 -8.222 9.798 1.00 0.00 H new ATOM 600 N MET A 45 -4.656 -3.134 8.608 1.00 0.00 N ATOM 601 CA MET A 45 -4.303 -1.719 8.601 1.00 0.00 C ATOM 602 C MET A 45 -4.254 -1.163 10.020 1.00 0.00 C ATOM 603 O MET A 45 -4.524 -1.877 10.986 1.00 0.00 O ATOM 604 CB MET A 45 -5.307 -0.925 7.763 1.00 0.00 C ATOM 605 CG MET A 45 -6.734 -1.013 8.281 1.00 0.00 C ATOM 606 SD MET A 45 -7.719 -2.236 7.396 1.00 0.00 S ATOM 607 CE MET A 45 -8.224 -1.290 5.961 1.00 0.00 C ATOM 0 H MET A 45 -5.654 -3.319 8.713 1.00 0.00 H new ATOM 0 HA MET A 45 -3.312 -1.620 8.158 1.00 0.00 H new ATOM 0 HB2 MET A 45 -5.001 0.121 7.739 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.279 -1.289 6.736 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.717 -1.264 9.341 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.209 -0.036 8.193 1.00 0.00 H new ATOM 0 HE1 MET A 45 -8.798 -1.928 5.288 1.00 0.00 H new ATOM 0 HE2 MET A 45 -8.841 -0.449 6.278 1.00 0.00 H new ATOM 0 HE3 MET A 45 -7.341 -0.917 5.442 1.00 0.00 H new ATOM 617 N ASP A 46 -3.909 0.114 10.139 1.00 0.00 N ATOM 618 CA ASP A 46 -3.826 0.766 11.441 1.00 0.00 C ATOM 619 C ASP A 46 -5.138 1.465 11.783 1.00 0.00 C ATOM 620 O ASP A 46 -6.091 1.434 11.004 1.00 0.00 O ATOM 621 CB ASP A 46 -2.676 1.774 11.458 1.00 0.00 C ATOM 622 CG ASP A 46 -1.346 1.130 11.796 1.00 0.00 C ATOM 623 OD1 ASP A 46 -0.681 0.623 10.869 1.00 0.00 O ATOM 624 OD2 ASP A 46 -0.971 1.133 12.987 1.00 0.00 O ATOM 0 H ASP A 46 -3.682 0.719 9.350 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.637 -0.000 12.193 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.605 2.256 10.483 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -2.893 2.556 12.186 1.00 0.00 H new ATOM 629 N ASP A 47 -5.180 2.093 12.953 1.00 0.00 N ATOM 630 CA ASP A 47 -6.375 2.801 13.398 1.00 0.00 C ATOM 631 C ASP A 47 -6.789 3.861 12.383 1.00 0.00 C ATOM 632 O ASP A 47 -7.977 4.129 12.202 1.00 0.00 O ATOM 633 CB ASP A 47 -6.130 3.450 14.761 1.00 0.00 C ATOM 634 CG ASP A 47 -6.240 2.459 15.903 1.00 0.00 C ATOM 635 OD1 ASP A 47 -7.377 2.084 16.256 1.00 0.00 O ATOM 636 OD2 ASP A 47 -5.187 2.059 16.444 1.00 0.00 O ATOM 0 H ASP A 47 -4.401 2.126 13.610 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.184 2.076 13.489 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.139 3.903 14.771 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.850 4.255 14.912 1.00 0.00 H new ATOM 641 N GLN A 48 -5.803 4.460 11.724 1.00 0.00 N ATOM 642 CA GLN A 48 -6.066 5.492 10.729 1.00 0.00 C ATOM 643 C GLN A 48 -6.589 4.879 9.434 1.00 0.00 C ATOM 644 O GLN A 48 -7.295 5.532 8.667 1.00 0.00 O ATOM 645 CB GLN A 48 -4.795 6.296 10.449 1.00 0.00 C ATOM 646 CG GLN A 48 -4.520 7.378 11.481 1.00 0.00 C ATOM 647 CD GLN A 48 -5.623 8.415 11.548 1.00 0.00 C ATOM 648 OE1 GLN A 48 -5.697 9.315 10.711 1.00 0.00 O ATOM 649 NE2 GLN A 48 -6.489 8.295 12.548 1.00 0.00 N ATOM 0 H GLN A 48 -4.815 4.248 11.861 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.830 6.160 11.128 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -3.945 5.615 10.413 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -4.876 6.757 9.464 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -4.400 6.917 12.461 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -3.577 7.871 11.243 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.390 7.534 13.219 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.253 8.964 12.644 1.00 0.00 H new ATOM 658 N GLY A 49 -6.236 3.619 9.197 1.00 0.00 N ATOM 659 CA GLY A 49 -6.678 2.939 7.993 1.00 0.00 C ATOM 660 C GLY A 49 -5.584 2.839 6.949 1.00 0.00 C ATOM 661 O GLY A 49 -5.849 2.940 5.751 1.00 0.00 O ATOM 0 H GLY A 49 -5.652 3.057 9.817 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.023 1.938 8.251 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.531 3.471 7.571 1.00 0.00 H new ATOM 665 N PHE A 50 -4.351 2.641 7.402 1.00 0.00 N ATOM 666 CA PHE A 50 -3.212 2.530 6.498 1.00 0.00 C ATOM 667 C PHE A 50 -2.610 1.130 6.552 1.00 0.00 C ATOM 668 O PHE A 50 -2.541 0.512 7.615 1.00 0.00 O ATOM 669 CB PHE A 50 -2.148 3.570 6.855 1.00 0.00 C ATOM 670 CG PHE A 50 -2.450 4.943 6.326 1.00 0.00 C ATOM 671 CD1 PHE A 50 -3.322 5.783 6.999 1.00 0.00 C ATOM 672 CD2 PHE A 50 -1.862 5.393 5.155 1.00 0.00 C ATOM 673 CE1 PHE A 50 -3.602 7.047 6.515 1.00 0.00 C ATOM 674 CE2 PHE A 50 -2.137 6.656 4.666 1.00 0.00 C ATOM 675 CZ PHE A 50 -3.009 7.484 5.347 1.00 0.00 C ATOM 0 H PHE A 50 -4.115 2.554 8.390 1.00 0.00 H new ATOM 0 HA PHE A 50 -3.565 2.715 5.484 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -2.050 3.621 7.939 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -1.185 3.242 6.463 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -3.789 5.446 7.913 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.181 4.749 4.618 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.284 7.692 7.050 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.671 6.995 3.753 1.00 0.00 H new ATOM 0 HZ PHE A 50 -3.226 8.471 4.966 1.00 0.00 H new ATOM 685 N TYR A 51 -2.175 0.635 5.398 1.00 0.00 N ATOM 686 CA TYR A 51 -1.581 -0.694 5.312 1.00 0.00 C ATOM 687 C TYR A 51 -0.057 -0.611 5.313 1.00 0.00 C ATOM 688 O TYR A 51 0.519 0.435 5.013 1.00 0.00 O ATOM 689 CB TYR A 51 -2.062 -1.410 4.049 1.00 0.00 C ATOM 690 CG TYR A 51 -3.420 -2.058 4.200 1.00 0.00 C ATOM 691 CD1 TYR A 51 -3.691 -2.909 5.265 1.00 0.00 C ATOM 692 CD2 TYR A 51 -4.433 -1.818 3.279 1.00 0.00 C ATOM 693 CE1 TYR A 51 -4.930 -3.503 5.406 1.00 0.00 C ATOM 694 CE2 TYR A 51 -5.675 -2.406 3.414 1.00 0.00 C ATOM 695 CZ TYR A 51 -5.919 -3.249 4.479 1.00 0.00 C ATOM 696 OH TYR A 51 -7.155 -3.838 4.617 1.00 0.00 O ATOM 0 H TYR A 51 -2.223 1.134 4.510 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.897 -1.262 6.187 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.100 -0.694 3.228 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.333 -2.173 3.774 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -2.920 -3.109 5.994 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.245 -1.160 2.443 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.123 -4.163 6.238 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.451 -2.207 2.690 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.412 -3.841 5.563 1.00 0.00 H new ATOM 706 N TYR A 52 0.589 -1.720 5.653 1.00 0.00 N ATOM 707 CA TYR A 52 2.045 -1.774 5.696 1.00 0.00 C ATOM 708 C TYR A 52 2.599 -2.518 4.484 1.00 0.00 C ATOM 709 O TYR A 52 2.665 -3.746 4.472 1.00 0.00 O ATOM 710 CB TYR A 52 2.514 -2.454 6.984 1.00 0.00 C ATOM 711 CG TYR A 52 4.015 -2.447 7.160 1.00 0.00 C ATOM 712 CD1 TYR A 52 4.727 -1.254 7.181 1.00 0.00 C ATOM 713 CD2 TYR A 52 4.722 -3.635 7.306 1.00 0.00 C ATOM 714 CE1 TYR A 52 6.099 -1.244 7.341 1.00 0.00 C ATOM 715 CE2 TYR A 52 6.094 -3.634 7.469 1.00 0.00 C ATOM 716 CZ TYR A 52 6.778 -2.436 7.485 1.00 0.00 C ATOM 717 OH TYR A 52 8.145 -2.430 7.646 1.00 0.00 O ATOM 0 H TYR A 52 0.127 -2.594 5.903 1.00 0.00 H new ATOM 0 HA TYR A 52 2.421 -0.751 5.675 1.00 0.00 H new ATOM 0 HB2 TYR A 52 2.054 -1.955 7.837 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.161 -3.485 6.990 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.199 -0.319 7.070 1.00 0.00 H new ATOM 0 HD2 TYR A 52 4.190 -4.575 7.292 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.637 -0.308 7.353 1.00 0.00 H new ATOM 0 HE2 TYR A 52 6.628 -4.566 7.583 1.00 0.00 H new ATOM 0 HH TYR A 52 8.468 -3.351 7.735 1.00 0.00 H new ATOM 727 N GLY A 53 2.996 -1.762 3.465 1.00 0.00 N ATOM 728 CA GLY A 53 3.540 -2.365 2.262 1.00 0.00 C ATOM 729 C GLY A 53 4.786 -1.656 1.770 1.00 0.00 C ATOM 730 O GLY A 53 5.286 -0.741 2.424 1.00 0.00 O ATOM 0 H GLY A 53 2.951 -0.743 3.451 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.775 -3.411 2.458 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.783 -2.350 1.478 1.00 0.00 H new ATOM 734 N GLU A 54 5.290 -2.080 0.616 1.00 0.00 N ATOM 735 CA GLU A 54 6.487 -1.481 0.039 1.00 0.00 C ATOM 736 C GLU A 54 6.428 -1.504 -1.485 1.00 0.00 C ATOM 737 O GLU A 54 6.056 -2.513 -2.088 1.00 0.00 O ATOM 738 CB GLU A 54 7.737 -2.218 0.523 1.00 0.00 C ATOM 739 CG GLU A 54 7.964 -3.552 -0.169 1.00 0.00 C ATOM 740 CD GLU A 54 9.175 -4.289 0.367 1.00 0.00 C ATOM 741 OE1 GLU A 54 9.242 -4.505 1.595 1.00 0.00 O ATOM 742 OE2 GLU A 54 10.057 -4.650 -0.441 1.00 0.00 O ATOM 0 H GLU A 54 4.888 -2.836 0.062 1.00 0.00 H new ATOM 0 HA GLU A 54 6.536 -0.443 0.367 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.608 -1.582 0.363 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.657 -2.385 1.597 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.079 -4.176 -0.045 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.089 -3.385 -1.239 1.00 0.00 H new ATOM 749 N LEU A 55 6.795 -0.387 -2.103 1.00 0.00 N ATOM 750 CA LEU A 55 6.783 -0.278 -3.558 1.00 0.00 C ATOM 751 C LEU A 55 8.079 0.344 -4.068 1.00 0.00 C ATOM 752 O LEU A 55 8.361 1.514 -3.812 1.00 0.00 O ATOM 753 CB LEU A 55 5.588 0.558 -4.017 1.00 0.00 C ATOM 754 CG LEU A 55 5.478 0.802 -5.522 1.00 0.00 C ATOM 755 CD1 LEU A 55 4.655 -0.293 -6.182 1.00 0.00 C ATOM 756 CD2 LEU A 55 4.868 2.169 -5.798 1.00 0.00 C ATOM 0 H LEU A 55 7.105 0.456 -1.620 1.00 0.00 H new ATOM 0 HA LEU A 55 6.696 -1.283 -3.972 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.675 0.066 -3.681 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.632 1.524 -3.515 1.00 0.00 H new ATOM 0 HG LEU A 55 6.481 0.781 -5.948 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.588 -0.102 -7.253 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.133 -1.258 -6.015 1.00 0.00 H new ATOM 0 HD13 LEU A 55 3.653 -0.305 -5.752 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.797 2.325 -6.874 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.872 2.218 -5.358 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.497 2.943 -5.359 1.00 0.00 H new ATOM 768 N GLY A 56 8.864 -0.447 -4.793 1.00 0.00 N ATOM 769 CA GLY A 56 10.120 0.045 -5.330 1.00 0.00 C ATOM 770 C GLY A 56 11.274 -0.135 -4.363 1.00 0.00 C ATOM 771 O GLY A 56 12.256 0.604 -4.414 1.00 0.00 O ATOM 0 H GLY A 56 8.653 -1.419 -5.018 1.00 0.00 H new ATOM 0 HA2 GLY A 56 10.344 -0.478 -6.260 1.00 0.00 H new ATOM 0 HA3 GLY A 56 10.017 1.102 -5.576 1.00 0.00 H new ATOM 775 N GLY A 57 11.153 -1.118 -3.476 1.00 0.00 N ATOM 776 CA GLY A 57 12.201 -1.373 -2.504 1.00 0.00 C ATOM 777 C GLY A 57 12.150 -0.413 -1.332 1.00 0.00 C ATOM 778 O GLY A 57 13.142 -0.230 -0.627 1.00 0.00 O ATOM 0 H GLY A 57 10.349 -1.742 -3.413 1.00 0.00 H new ATOM 0 HA2 GLY A 57 12.111 -2.395 -2.137 1.00 0.00 H new ATOM 0 HA3 GLY A 57 13.172 -1.294 -2.992 1.00 0.00 H new ATOM 782 N HIS A 58 10.990 0.202 -1.123 1.00 0.00 N ATOM 783 CA HIS A 58 10.814 1.150 -0.028 1.00 0.00 C ATOM 784 C HIS A 58 9.577 0.805 0.795 1.00 0.00 C ATOM 785 O HIS A 58 8.455 0.838 0.290 1.00 0.00 O ATOM 786 CB HIS A 58 10.698 2.574 -0.572 1.00 0.00 C ATOM 787 CG HIS A 58 12.021 3.236 -0.805 1.00 0.00 C ATOM 788 ND1 HIS A 58 12.638 4.037 0.132 1.00 0.00 N ATOM 789 CD2 HIS A 58 12.847 3.210 -1.877 1.00 0.00 C ATOM 790 CE1 HIS A 58 13.785 4.477 -0.353 1.00 0.00 C ATOM 791 NE2 HIS A 58 13.936 3.990 -1.571 1.00 0.00 N ATOM 0 H HIS A 58 10.159 0.061 -1.697 1.00 0.00 H new ATOM 0 HA HIS A 58 11.689 1.087 0.619 1.00 0.00 H new ATOM 0 HB2 HIS A 58 10.142 2.552 -1.509 1.00 0.00 H new ATOM 0 HB3 HIS A 58 10.118 3.176 0.128 1.00 0.00 H new ATOM 0 HD2 HIS A 58 12.681 2.676 -2.801 1.00 0.00 H new ATOM 0 HE1 HIS A 58 14.481 5.125 0.159 1.00 0.00 H new ATOM 0 HE2 HIS A 58 14.732 4.164 -2.185 1.00 0.00 H new ATOM 799 N ARG A 59 9.790 0.474 2.064 1.00 0.00 N ATOM 800 CA ARG A 59 8.693 0.121 2.957 1.00 0.00 C ATOM 801 C ARG A 59 8.051 1.372 3.550 1.00 0.00 C ATOM 802 O ARG A 59 8.678 2.427 3.627 1.00 0.00 O ATOM 803 CB ARG A 59 9.193 -0.790 4.079 1.00 0.00 C ATOM 804 CG ARG A 59 9.389 -2.234 3.649 1.00 0.00 C ATOM 805 CD ARG A 59 10.394 -2.949 4.539 1.00 0.00 C ATOM 806 NE ARG A 59 11.758 -2.827 4.031 1.00 0.00 N ATOM 807 CZ ARG A 59 12.839 -3.080 4.760 1.00 0.00 C ATOM 808 NH1 ARG A 59 12.716 -3.467 6.022 1.00 0.00 N ATOM 809 NH2 ARG A 59 14.047 -2.947 4.226 1.00 0.00 N ATOM 0 H ARG A 59 10.713 0.443 2.497 1.00 0.00 H new ATOM 0 HA ARG A 59 7.941 -0.411 2.375 1.00 0.00 H new ATOM 0 HB2 ARG A 59 10.138 -0.401 4.457 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.482 -0.759 4.905 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.434 -2.758 3.683 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.732 -2.263 2.615 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.344 -2.536 5.547 1.00 0.00 H new ATOM 0 HD3 ARG A 59 10.127 -4.003 4.613 1.00 0.00 H new ATOM 0 HE ARG A 59 11.887 -2.531 3.063 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.789 -3.571 6.435 1.00 0.00 H new ATOM 0 HH12 ARG A 59 13.548 -3.661 6.579 1.00 0.00 H new ATOM 0 HH21 ARG A 59 14.146 -2.650 3.255 1.00 0.00 H new ATOM 0 HH22 ARG A 59 14.877 -3.141 4.787 1.00 0.00 H new ATOM 823 N GLY A 60 6.795 1.245 3.968 1.00 0.00 N ATOM 824 CA GLY A 60 6.089 2.372 4.548 1.00 0.00 C ATOM 825 C GLY A 60 4.587 2.167 4.569 1.00 0.00 C ATOM 826 O GLY A 60 4.080 1.180 4.035 1.00 0.00 O ATOM 0 H GLY A 60 6.254 0.382 3.915 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.445 2.535 5.565 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.322 3.273 3.981 1.00 0.00 H new ATOM 830 N LEU A 61 3.872 3.101 5.187 1.00 0.00 N ATOM 831 CA LEU A 61 2.419 3.018 5.277 1.00 0.00 C ATOM 832 C LEU A 61 1.766 3.461 3.972 1.00 0.00 C ATOM 833 O LEU A 61 2.232 4.395 3.318 1.00 0.00 O ATOM 834 CB LEU A 61 1.909 3.880 6.434 1.00 0.00 C ATOM 835 CG LEU A 61 2.024 3.266 7.830 1.00 0.00 C ATOM 836 CD1 LEU A 61 1.616 4.275 8.892 1.00 0.00 C ATOM 837 CD2 LEU A 61 1.172 2.009 7.930 1.00 0.00 C ATOM 0 H LEU A 61 4.275 3.925 5.633 1.00 0.00 H new ATOM 0 HA LEU A 61 2.151 1.978 5.461 1.00 0.00 H new ATOM 0 HB2 LEU A 61 2.456 4.823 6.427 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.862 4.118 6.249 1.00 0.00 H new ATOM 0 HG LEU A 61 3.065 2.991 8.001 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.704 3.820 9.879 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.267 5.147 8.835 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.584 4.582 8.725 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.265 1.585 8.930 1.00 0.00 H new ATOM 0 HD22 LEU A 61 0.129 2.260 7.738 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.511 1.280 7.194 1.00 0.00 H new ATOM 849 N VAL A 62 0.683 2.787 3.599 1.00 0.00 N ATOM 850 CA VAL A 62 -0.036 3.113 2.373 1.00 0.00 C ATOM 851 C VAL A 62 -1.529 3.269 2.637 1.00 0.00 C ATOM 852 O VAL A 62 -2.075 2.727 3.599 1.00 0.00 O ATOM 853 CB VAL A 62 0.173 2.033 1.295 1.00 0.00 C ATOM 854 CG1 VAL A 62 1.545 2.177 0.653 1.00 0.00 C ATOM 855 CG2 VAL A 62 -0.002 0.644 1.892 1.00 0.00 C ATOM 0 H VAL A 62 0.284 2.012 4.128 1.00 0.00 H new ATOM 0 HA VAL A 62 0.367 4.059 2.012 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.581 2.168 0.519 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.674 1.405 -0.106 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.628 3.160 0.189 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.317 2.069 1.415 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.149 -0.107 1.117 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.728 0.496 2.688 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -1.008 0.547 2.300 1.00 0.00 H new ATOM 865 N PRO A 63 -2.208 4.028 1.764 1.00 0.00 N ATOM 866 CA PRO A 63 -3.649 4.272 1.881 1.00 0.00 C ATOM 867 C PRO A 63 -4.475 3.024 1.589 1.00 0.00 C ATOM 868 O PRO A 63 -4.333 2.408 0.533 1.00 0.00 O ATOM 869 CB PRO A 63 -3.913 5.348 0.824 1.00 0.00 C ATOM 870 CG PRO A 63 -2.826 5.169 -0.178 1.00 0.00 C ATOM 871 CD PRO A 63 -1.622 4.704 0.595 1.00 0.00 C ATOM 0 HA PRO A 63 -3.931 4.568 2.891 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -4.896 5.223 0.369 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -3.888 6.346 1.261 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.110 4.438 -0.935 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -2.618 6.103 -0.699 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -1.004 4.026 0.007 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -0.987 5.539 0.890 1.00 0.00 H new ATOM 879 N ALA A 64 -5.337 2.657 2.531 1.00 0.00 N ATOM 880 CA ALA A 64 -6.188 1.484 2.373 1.00 0.00 C ATOM 881 C ALA A 64 -7.482 1.838 1.648 1.00 0.00 C ATOM 882 O ALA A 64 -8.388 1.011 1.534 1.00 0.00 O ATOM 883 CB ALA A 64 -6.492 0.866 3.729 1.00 0.00 C ATOM 0 H ALA A 64 -5.465 3.155 3.412 1.00 0.00 H new ATOM 0 HA ALA A 64 -5.651 0.755 1.766 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -7.128 -0.009 3.596 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -5.560 0.567 4.210 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -7.005 1.596 4.355 1.00 0.00 H new ATOM 889 N HIS A 65 -7.564 3.071 1.160 1.00 0.00 N ATOM 890 CA HIS A 65 -8.748 3.534 0.446 1.00 0.00 C ATOM 891 C HIS A 65 -8.424 3.821 -1.017 1.00 0.00 C ATOM 892 O HIS A 65 -9.294 3.737 -1.885 1.00 0.00 O ATOM 893 CB HIS A 65 -9.312 4.790 1.111 1.00 0.00 C ATOM 894 CG HIS A 65 -8.315 5.901 1.235 1.00 0.00 C ATOM 895 ND1 HIS A 65 -7.312 5.911 2.181 1.00 0.00 N ATOM 896 CD2 HIS A 65 -8.170 7.044 0.523 1.00 0.00 C ATOM 897 CE1 HIS A 65 -6.594 7.012 2.047 1.00 0.00 C ATOM 898 NE2 HIS A 65 -7.094 7.716 1.047 1.00 0.00 N ATOM 0 H HIS A 65 -6.824 3.768 1.246 1.00 0.00 H new ATOM 0 HA HIS A 65 -9.497 2.743 0.485 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -10.167 5.143 0.535 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -9.681 4.531 2.104 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -8.786 7.367 -0.303 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.743 7.289 2.652 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.738 8.613 0.718 1.00 0.00 H new ATOM 906 N LEU A 66 -7.167 4.160 -1.284 1.00 0.00 N ATOM 907 CA LEU A 66 -6.727 4.460 -2.642 1.00 0.00 C ATOM 908 C LEU A 66 -6.395 3.180 -3.402 1.00 0.00 C ATOM 909 O LEU A 66 -6.491 3.131 -4.629 1.00 0.00 O ATOM 910 CB LEU A 66 -5.506 5.380 -2.612 1.00 0.00 C ATOM 911 CG LEU A 66 -5.719 6.757 -1.982 1.00 0.00 C ATOM 912 CD1 LEU A 66 -4.406 7.522 -1.915 1.00 0.00 C ATOM 913 CD2 LEU A 66 -6.759 7.547 -2.763 1.00 0.00 C ATOM 0 H LEU A 66 -6.435 4.234 -0.578 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.543 4.966 -3.158 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.708 4.874 -2.069 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.157 5.521 -3.635 1.00 0.00 H new ATOM 0 HG LEU A 66 -6.087 6.617 -0.966 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.577 8.499 -1.464 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.690 6.964 -1.311 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -4.009 7.652 -2.922 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -6.897 8.524 -2.300 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -6.420 7.677 -3.791 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.705 7.006 -2.759 1.00 0.00 H new ATOM 925 N LEU A 67 -6.006 2.145 -2.665 1.00 0.00 N ATOM 926 CA LEU A 67 -5.661 0.862 -3.269 1.00 0.00 C ATOM 927 C LEU A 67 -6.908 0.150 -3.784 1.00 0.00 C ATOM 928 O LEU A 67 -8.032 0.532 -3.458 1.00 0.00 O ATOM 929 CB LEU A 67 -4.936 -0.023 -2.254 1.00 0.00 C ATOM 930 CG LEU A 67 -3.518 0.407 -1.880 1.00 0.00 C ATOM 931 CD1 LEU A 67 -2.903 -0.578 -0.897 1.00 0.00 C ATOM 932 CD2 LEU A 67 -2.652 0.532 -3.125 1.00 0.00 C ATOM 0 H LEU A 67 -5.922 2.169 -1.649 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.999 1.052 -4.114 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -5.534 -0.062 -1.344 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.894 -1.037 -2.651 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.570 1.384 -1.399 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.893 -0.255 -0.642 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.511 -0.617 0.007 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.864 -1.568 -1.351 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.646 0.839 -2.839 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.607 -0.430 -3.635 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.082 1.277 -3.794 1.00 0.00 H new ATOM 944 N ASP A 68 -6.701 -0.887 -4.587 1.00 0.00 N ATOM 945 CA ASP A 68 -7.808 -1.655 -5.145 1.00 0.00 C ATOM 946 C ASP A 68 -7.530 -3.153 -5.056 1.00 0.00 C ATOM 947 O ASP A 68 -6.442 -3.614 -5.403 1.00 0.00 O ATOM 948 CB ASP A 68 -8.053 -1.255 -6.600 1.00 0.00 C ATOM 949 CG ASP A 68 -9.451 -1.608 -7.071 1.00 0.00 C ATOM 950 OD1 ASP A 68 -10.387 -0.831 -6.786 1.00 0.00 O ATOM 951 OD2 ASP A 68 -9.608 -2.660 -7.724 1.00 0.00 O ATOM 0 H ASP A 68 -5.777 -1.216 -4.866 1.00 0.00 H new ATOM 0 HA ASP A 68 -8.701 -1.434 -4.561 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.896 -0.182 -6.710 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.322 -1.751 -7.238 1.00 0.00 H new ATOM 956 N HIS A 69 -8.519 -3.907 -4.588 1.00 0.00 N ATOM 957 CA HIS A 69 -8.380 -5.353 -4.453 1.00 0.00 C ATOM 958 C HIS A 69 -8.486 -6.038 -5.812 1.00 0.00 C ATOM 959 O HIS A 69 -9.578 -6.180 -6.363 1.00 0.00 O ATOM 960 CB HIS A 69 -9.448 -5.903 -3.507 1.00 0.00 C ATOM 961 CG HIS A 69 -9.420 -5.280 -2.145 1.00 0.00 C ATOM 962 ND1 HIS A 69 -9.805 -3.978 -1.905 1.00 0.00 N ATOM 963 CD2 HIS A 69 -9.052 -5.789 -0.947 1.00 0.00 C ATOM 964 CE1 HIS A 69 -9.673 -3.712 -0.618 1.00 0.00 C ATOM 965 NE2 HIS A 69 -9.218 -4.795 -0.014 1.00 0.00 N ATOM 0 H HIS A 69 -9.425 -3.541 -4.296 1.00 0.00 H new ATOM 0 HA HIS A 69 -7.394 -5.561 -4.037 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -10.431 -5.744 -3.950 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -9.314 -6.980 -3.408 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -8.694 -6.791 -0.759 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -9.899 -2.770 -0.141 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -9.022 -4.879 0.983 1.00 0.00 H new ATOM 973 N MET A 70 -7.345 -6.459 -6.347 1.00 0.00 N ATOM 974 CA MET A 70 -7.310 -7.130 -7.642 1.00 0.00 C ATOM 975 C MET A 70 -8.232 -8.345 -7.650 1.00 0.00 C ATOM 976 O MET A 70 -8.228 -9.145 -6.714 1.00 0.00 O ATOM 977 CB MET A 70 -5.881 -7.557 -7.981 1.00 0.00 C ATOM 978 CG MET A 70 -5.097 -6.503 -8.745 1.00 0.00 C ATOM 979 SD MET A 70 -3.713 -7.200 -9.668 1.00 0.00 S ATOM 980 CE MET A 70 -2.347 -6.810 -8.577 1.00 0.00 C ATOM 0 H MET A 70 -6.433 -6.348 -5.905 1.00 0.00 H new ATOM 0 HA MET A 70 -7.660 -6.426 -8.397 1.00 0.00 H new ATOM 0 HB2 MET A 70 -5.352 -7.793 -7.057 1.00 0.00 H new ATOM 0 HB3 MET A 70 -5.915 -8.472 -8.572 1.00 0.00 H new ATOM 0 HG2 MET A 70 -5.765 -5.987 -9.434 1.00 0.00 H new ATOM 0 HG3 MET A 70 -4.723 -5.756 -8.045 1.00 0.00 H new ATOM 0 HE1 MET A 70 -1.695 -6.079 -9.057 1.00 0.00 H new ATOM 0 HE2 MET A 70 -2.732 -6.396 -7.645 1.00 0.00 H new ATOM 0 HE3 MET A 70 -1.781 -7.717 -8.364 1.00 0.00 H new