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 45 MET CE :methyl 178:sc= -1.67 (180deg=-1.6) USER MOD Set 1.2: A 51 TYR OH : rot 40:sc= 0.0864 USER MOD Single : A 8 LYS NZ :NH3+ -167:sc= -0.0658 (180deg=-0.436) USER MOD Single : A 10 MET CE :methyl -130:sc= -0.861 (180deg=-5.81!) USER MOD Single : A 16 TYR OH : rot 118:sc= -0.711 USER MOD Single : A 40 MET CE :methyl -111:sc= -0.135 (180deg=-1.54!) USER MOD Single : A 42 TYR OH : rot 78:sc= 1.14 USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) 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= -0.903 K(o=-0.9,f=-2.2) USER MOD Single : A 69 HIS : no HD1:sc= -0.0993 X(o=-0.099,f=-0.0098) USER MOD Single : A 70 MET CE :methyl -117:sc= -0.446 (180deg=-1.38) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -0.177 -9.318 0.770 1.00 0.00 N ATOM 67 CA LYS A 8 -1.223 -9.162 -0.233 1.00 0.00 C ATOM 68 C LYS A 8 -0.761 -8.246 -1.362 1.00 0.00 C ATOM 69 O LYS A 8 0.189 -7.479 -1.203 1.00 0.00 O ATOM 70 CB LYS A 8 -2.493 -8.597 0.408 1.00 0.00 C ATOM 71 CG LYS A 8 -3.775 -9.126 -0.212 1.00 0.00 C ATOM 72 CD LYS A 8 -4.952 -8.208 0.072 1.00 0.00 C ATOM 73 CE LYS A 8 -5.288 -8.176 1.555 1.00 0.00 C ATOM 74 NZ LYS A 8 -5.549 -9.540 2.094 1.00 0.00 N ATOM 0 HA LYS A 8 -1.440 -10.145 -0.651 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.489 -8.834 1.472 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.480 -7.510 0.323 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.644 -9.228 -1.289 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.986 -10.121 0.179 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.720 -7.200 -0.271 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.822 -8.545 -0.492 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.464 -7.720 2.104 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.164 -7.548 1.715 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.984 -9.464 3.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.193 -10.048 1.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.652 -10.061 2.168 1.00 0.00 H new ATOM 88 N ILE A 9 -1.439 -8.331 -2.502 1.00 0.00 N ATOM 89 CA ILE A 9 -1.099 -7.509 -3.656 1.00 0.00 C ATOM 90 C ILE A 9 -2.251 -6.583 -4.030 1.00 0.00 C ATOM 91 O ILE A 9 -3.351 -7.040 -4.343 1.00 0.00 O ATOM 92 CB ILE A 9 -0.733 -8.374 -4.876 1.00 0.00 C ATOM 93 CG1 ILE A 9 0.286 -9.445 -4.482 1.00 0.00 C ATOM 94 CG2 ILE A 9 -0.188 -7.504 -5.999 1.00 0.00 C ATOM 95 CD1 ILE A 9 0.665 -10.366 -5.621 1.00 0.00 C ATOM 0 H ILE A 9 -2.227 -8.961 -2.651 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.233 -6.911 -3.373 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.635 -8.871 -5.234 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.185 -8.958 -4.104 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -0.122 -10.040 -3.665 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.066 -8.130 -6.854 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.943 -6.776 -6.294 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.704 -6.982 -5.654 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.391 -11.100 -5.270 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.225 -10.881 -5.984 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.103 -9.782 -6.431 1.00 0.00 H new ATOM 107 N MET A 10 -1.991 -5.280 -3.998 1.00 0.00 N ATOM 108 CA MET A 10 -3.007 -4.290 -4.337 1.00 0.00 C ATOM 109 C MET A 10 -2.446 -3.243 -5.294 1.00 0.00 C ATOM 110 O MET A 10 -1.232 -3.061 -5.388 1.00 0.00 O ATOM 111 CB MET A 10 -3.531 -3.612 -3.070 1.00 0.00 C ATOM 112 CG MET A 10 -4.081 -4.587 -2.042 1.00 0.00 C ATOM 113 SD MET A 10 -5.884 -4.614 -2.005 1.00 0.00 S ATOM 114 CE MET A 10 -6.233 -2.996 -1.322 1.00 0.00 C ATOM 0 H MET A 10 -1.086 -4.885 -3.741 1.00 0.00 H new ATOM 0 HA MET A 10 -3.831 -4.805 -4.832 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.725 -3.035 -2.617 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.314 -2.905 -3.344 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.711 -5.588 -2.262 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.705 -4.318 -1.055 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.932 -3.095 -0.491 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.307 -2.544 -0.965 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.672 -2.363 -2.093 1.00 0.00 H new ATOM 124 N ILE A 11 -3.338 -2.557 -6.001 1.00 0.00 N ATOM 125 CA ILE A 11 -2.931 -1.527 -6.950 1.00 0.00 C ATOM 126 C ILE A 11 -3.519 -0.171 -6.575 1.00 0.00 C ATOM 127 O ILE A 11 -4.668 -0.079 -6.143 1.00 0.00 O ATOM 128 CB ILE A 11 -3.362 -1.882 -8.385 1.00 0.00 C ATOM 129 CG1 ILE A 11 -2.570 -3.088 -8.895 1.00 0.00 C ATOM 130 CG2 ILE A 11 -3.171 -0.687 -9.306 1.00 0.00 C ATOM 131 CD1 ILE A 11 -3.125 -3.679 -10.172 1.00 0.00 C ATOM 0 H ILE A 11 -4.346 -2.695 -5.935 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.843 -1.472 -6.909 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.420 -2.144 -8.377 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.535 -2.789 -9.062 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.558 -3.858 -8.123 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.480 -0.954 -10.317 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.776 0.147 -8.950 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.120 -0.397 -9.312 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.514 -4.529 -10.475 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.150 -4.010 -10.004 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.111 -2.924 -10.958 1.00 0.00 H new ATOM 143 N ALA A 12 -2.724 0.880 -6.745 1.00 0.00 N ATOM 144 CA ALA A 12 -3.167 2.232 -6.429 1.00 0.00 C ATOM 145 C ALA A 12 -4.154 2.745 -7.472 1.00 0.00 C ATOM 146 O ALA A 12 -3.761 3.157 -8.562 1.00 0.00 O ATOM 147 CB ALA A 12 -1.972 3.168 -6.325 1.00 0.00 C ATOM 0 H ALA A 12 -1.770 0.821 -7.100 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.678 2.204 -5.467 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.318 4.174 -6.089 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.304 2.819 -5.537 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.437 3.182 -7.275 1.00 0.00 H new ATOM 153 N ALA A 13 -5.438 2.715 -7.129 1.00 0.00 N ATOM 154 CA ALA A 13 -6.481 3.178 -8.035 1.00 0.00 C ATOM 155 C ALA A 13 -6.274 4.642 -8.410 1.00 0.00 C ATOM 156 O ALA A 13 -6.779 5.110 -9.431 1.00 0.00 O ATOM 157 CB ALA A 13 -7.853 2.982 -7.406 1.00 0.00 C ATOM 0 H ALA A 13 -5.780 2.375 -6.230 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.423 2.585 -8.948 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.622 3.332 -8.094 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.009 1.924 -7.196 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.912 3.549 -6.477 1.00 0.00 H new ATOM 163 N LEU A 14 -5.528 5.360 -7.578 1.00 0.00 N ATOM 164 CA LEU A 14 -5.253 6.772 -7.821 1.00 0.00 C ATOM 165 C LEU A 14 -3.805 7.111 -7.485 1.00 0.00 C ATOM 166 O LEU A 14 -3.124 6.355 -6.792 1.00 0.00 O ATOM 167 CB LEU A 14 -6.199 7.645 -6.994 1.00 0.00 C ATOM 168 CG LEU A 14 -7.694 7.415 -7.218 1.00 0.00 C ATOM 169 CD1 LEU A 14 -8.440 7.431 -5.893 1.00 0.00 C ATOM 170 CD2 LEU A 14 -8.259 8.465 -8.164 1.00 0.00 C ATOM 0 H LEU A 14 -5.103 4.988 -6.729 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.416 6.972 -8.880 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.981 7.483 -5.938 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.977 8.690 -7.208 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.828 6.434 -7.675 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.502 7.266 -6.072 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.053 6.642 -5.248 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.300 8.397 -5.408 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.324 8.286 -8.312 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.114 9.457 -7.735 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.744 8.405 -9.123 1.00 0.00 H new ATOM 182 N ASP A 15 -3.340 8.254 -7.979 1.00 0.00 N ATOM 183 CA ASP A 15 -1.973 8.695 -7.729 1.00 0.00 C ATOM 184 C ASP A 15 -1.873 9.423 -6.392 1.00 0.00 C ATOM 185 O ASP A 15 -2.257 10.588 -6.278 1.00 0.00 O ATOM 186 CB ASP A 15 -1.495 9.609 -8.858 1.00 0.00 C ATOM 187 CG ASP A 15 -2.419 10.790 -9.079 1.00 0.00 C ATOM 188 OD1 ASP A 15 -3.545 10.576 -9.575 1.00 0.00 O ATOM 189 OD2 ASP A 15 -2.017 11.927 -8.756 1.00 0.00 O ATOM 0 H ASP A 15 -3.890 8.891 -8.555 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.334 7.813 -7.691 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.494 9.973 -8.627 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.420 9.033 -9.780 1.00 0.00 H new ATOM 194 N TYR A 16 -1.358 8.730 -5.383 1.00 0.00 N ATOM 195 CA TYR A 16 -1.211 9.309 -4.054 1.00 0.00 C ATOM 196 C TYR A 16 0.170 9.934 -3.881 1.00 0.00 C ATOM 197 O TYR A 16 1.181 9.233 -3.847 1.00 0.00 O ATOM 198 CB TYR A 16 -1.437 8.241 -2.982 1.00 0.00 C ATOM 199 CG TYR A 16 -1.484 8.795 -1.576 1.00 0.00 C ATOM 200 CD1 TYR A 16 -2.181 9.963 -1.290 1.00 0.00 C ATOM 201 CD2 TYR A 16 -0.831 8.151 -0.532 1.00 0.00 C ATOM 202 CE1 TYR A 16 -2.226 10.473 -0.007 1.00 0.00 C ATOM 203 CE2 TYR A 16 -0.872 8.653 0.754 1.00 0.00 C ATOM 204 CZ TYR A 16 -1.570 9.814 1.012 1.00 0.00 C ATOM 205 OH TYR A 16 -1.613 10.318 2.291 1.00 0.00 O ATOM 0 H TYR A 16 -1.035 7.766 -5.461 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.961 10.092 -3.942 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.372 7.721 -3.190 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.640 7.500 -3.045 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.697 10.481 -2.085 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.282 7.242 -0.730 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.772 11.382 0.197 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.360 8.139 1.554 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.051 9.671 2.883 1.00 0.00 H new ATOM 215 N ASP A 17 0.203 11.258 -3.772 1.00 0.00 N ATOM 216 CA ASP A 17 1.458 11.980 -3.601 1.00 0.00 C ATOM 217 C ASP A 17 1.522 12.642 -2.228 1.00 0.00 C ATOM 218 O ASP A 17 1.387 13.858 -2.092 1.00 0.00 O ATOM 219 CB ASP A 17 1.618 13.034 -4.698 1.00 0.00 C ATOM 220 CG ASP A 17 2.925 13.795 -4.582 1.00 0.00 C ATOM 221 OD1 ASP A 17 3.993 13.161 -4.705 1.00 0.00 O ATOM 222 OD2 ASP A 17 2.878 15.025 -4.369 1.00 0.00 O ATOM 0 H ASP A 17 -0.625 11.853 -3.799 1.00 0.00 H new ATOM 0 HA ASP A 17 2.275 11.262 -3.676 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.568 12.550 -5.673 1.00 0.00 H new ATOM 0 HB3 ASP A 17 0.786 13.736 -4.648 1.00 0.00 H new ATOM 227 N PRO A 18 1.730 11.824 -1.186 1.00 0.00 N ATOM 228 CA PRO A 18 1.816 12.309 0.195 1.00 0.00 C ATOM 229 C PRO A 18 3.084 13.116 0.449 1.00 0.00 C ATOM 230 O PRO A 18 3.181 13.844 1.436 1.00 0.00 O ATOM 231 CB PRO A 18 1.827 11.021 1.023 1.00 0.00 C ATOM 232 CG PRO A 18 2.371 9.984 0.102 1.00 0.00 C ATOM 233 CD PRO A 18 1.900 10.364 -1.275 1.00 0.00 C ATOM 0 HA PRO A 18 0.996 12.984 0.441 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.449 11.127 1.912 1.00 0.00 H new ATOM 0 HB3 PRO A 18 0.825 10.761 1.364 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.460 9.954 0.148 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.013 8.992 0.377 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.628 10.090 -2.039 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.965 9.865 -1.532 1.00 0.00 H new ATOM 368 N ARG A 30 4.472 8.415 4.615 1.00 0.00 N ATOM 369 CA ARG A 30 3.669 7.563 3.746 1.00 0.00 C ATOM 370 C ARG A 30 4.385 7.306 2.423 1.00 0.00 C ATOM 371 O ARG A 30 5.330 8.012 2.069 1.00 0.00 O ATOM 372 CB ARG A 30 2.306 8.207 3.484 1.00 0.00 C ATOM 373 CG ARG A 30 1.417 8.272 4.715 1.00 0.00 C ATOM 374 CD ARG A 30 0.492 9.478 4.671 1.00 0.00 C ATOM 375 NE ARG A 30 1.234 10.734 4.604 1.00 0.00 N ATOM 376 CZ ARG A 30 0.655 11.925 4.499 1.00 0.00 C ATOM 377 NH1 ARG A 30 -0.667 12.022 4.451 1.00 0.00 N ATOM 378 NH2 ARG A 30 1.398 13.023 4.443 1.00 0.00 N ATOM 0 HA ARG A 30 3.522 6.608 4.251 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.458 9.217 3.102 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.792 7.645 2.704 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.824 7.360 4.786 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.037 8.320 5.611 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.166 9.399 3.806 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.144 9.479 5.556 1.00 0.00 H new ATOM 0 HE ARG A 30 2.253 10.695 4.640 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.242 11.181 4.495 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.109 12.938 4.370 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.415 12.953 4.481 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.952 13.937 4.362 1.00 0.00 H new ATOM 392 N LEU A 31 3.928 6.292 1.697 1.00 0.00 N ATOM 393 CA LEU A 31 4.524 5.941 0.413 1.00 0.00 C ATOM 394 C LEU A 31 3.699 6.500 -0.742 1.00 0.00 C ATOM 395 O LEU A 31 2.477 6.362 -0.768 1.00 0.00 O ATOM 396 CB LEU A 31 4.643 4.421 0.281 1.00 0.00 C ATOM 397 CG LEU A 31 5.717 3.755 1.142 1.00 0.00 C ATOM 398 CD1 LEU A 31 5.629 2.241 1.027 1.00 0.00 C ATOM 399 CD2 LEU A 31 7.101 4.243 0.739 1.00 0.00 C ATOM 0 H LEU A 31 3.147 5.698 1.976 1.00 0.00 H new ATOM 0 HA LEU A 31 5.520 6.382 0.371 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.679 3.978 0.531 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.843 4.182 -0.763 1.00 0.00 H new ATOM 0 HG LEU A 31 5.545 4.031 2.182 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.401 1.784 1.646 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.648 1.907 1.364 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.775 1.946 -0.012 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.853 3.759 1.362 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.283 3.997 -0.307 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.159 5.323 0.873 1.00 0.00 H new ATOM 411 N ALA A 32 4.377 7.129 -1.696 1.00 0.00 N ATOM 412 CA ALA A 32 3.707 7.705 -2.856 1.00 0.00 C ATOM 413 C ALA A 32 3.354 6.628 -3.876 1.00 0.00 C ATOM 414 O ALA A 32 4.231 5.935 -4.393 1.00 0.00 O ATOM 415 CB ALA A 32 4.583 8.773 -3.495 1.00 0.00 C ATOM 0 H ALA A 32 5.389 7.253 -1.689 1.00 0.00 H new ATOM 0 HA ALA A 32 2.779 8.166 -2.517 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.070 9.194 -4.360 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.781 9.563 -2.770 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.526 8.328 -3.813 1.00 0.00 H new ATOM 421 N LEU A 33 2.064 6.492 -4.163 1.00 0.00 N ATOM 422 CA LEU A 33 1.593 5.499 -5.122 1.00 0.00 C ATOM 423 C LEU A 33 1.139 6.164 -6.417 1.00 0.00 C ATOM 424 O LEU A 33 0.772 7.339 -6.427 1.00 0.00 O ATOM 425 CB LEU A 33 0.444 4.686 -4.522 1.00 0.00 C ATOM 426 CG LEU A 33 0.653 4.181 -3.094 1.00 0.00 C ATOM 427 CD1 LEU A 33 -0.570 3.415 -2.615 1.00 0.00 C ATOM 428 CD2 LEU A 33 1.896 3.307 -3.014 1.00 0.00 C ATOM 0 H LEU A 33 1.325 7.057 -3.745 1.00 0.00 H new ATOM 0 HA LEU A 33 2.422 4.830 -5.351 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.457 5.299 -4.541 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.258 3.827 -5.166 1.00 0.00 H new ATOM 0 HG LEU A 33 0.796 5.042 -2.442 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.403 3.063 -1.597 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.441 4.071 -2.634 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.744 2.561 -3.270 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.029 2.957 -1.990 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.782 2.451 -3.679 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.768 3.887 -3.315 1.00 0.00 H new ATOM 440 N ARG A 34 1.165 5.405 -7.507 1.00 0.00 N ATOM 441 CA ARG A 34 0.755 5.921 -8.808 1.00 0.00 C ATOM 442 C ARG A 34 -0.345 5.054 -9.414 1.00 0.00 C ATOM 443 O ARG A 34 -0.418 3.854 -9.152 1.00 0.00 O ATOM 444 CB ARG A 34 1.953 5.981 -9.757 1.00 0.00 C ATOM 445 CG ARG A 34 1.733 6.886 -10.958 1.00 0.00 C ATOM 446 CD ARG A 34 2.199 8.307 -10.679 1.00 0.00 C ATOM 447 NE ARG A 34 1.755 9.241 -11.709 1.00 0.00 N ATOM 448 CZ ARG A 34 1.833 10.562 -11.586 1.00 0.00 C ATOM 449 NH1 ARG A 34 2.336 11.100 -10.484 1.00 0.00 N ATOM 450 NH2 ARG A 34 1.407 11.347 -12.568 1.00 0.00 N ATOM 0 H ARG A 34 1.466 4.430 -7.516 1.00 0.00 H new ATOM 0 HA ARG A 34 0.363 6.928 -8.665 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.826 6.329 -9.205 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.179 4.974 -10.108 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.271 6.488 -11.818 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.675 6.894 -11.220 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.819 8.629 -9.710 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.287 8.326 -10.617 1.00 0.00 H new ATOM 0 HE ARG A 34 1.364 8.859 -12.570 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.665 10.500 -9.728 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.395 12.114 -10.392 1.00 0.00 H new ATOM 0 HH21 ARG A 34 1.020 10.936 -13.418 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.467 12.361 -12.473 1.00 0.00 H new ATOM 464 N ALA A 35 -1.197 5.671 -10.226 1.00 0.00 N ATOM 465 CA ALA A 35 -2.292 4.957 -10.870 1.00 0.00 C ATOM 466 C ALA A 35 -1.786 3.710 -11.588 1.00 0.00 C ATOM 467 O ALA A 35 -1.208 3.797 -12.671 1.00 0.00 O ATOM 468 CB ALA A 35 -3.018 5.872 -11.845 1.00 0.00 C ATOM 0 H ALA A 35 -1.150 6.664 -10.453 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.992 4.641 -10.097 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.833 5.325 -12.319 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.421 6.730 -11.307 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.321 6.217 -12.609 1.00 0.00 H new ATOM 474 N GLY A 36 -2.007 2.550 -10.978 1.00 0.00 N ATOM 475 CA GLY A 36 -1.567 1.302 -11.573 1.00 0.00 C ATOM 476 C GLY A 36 -0.269 0.800 -10.973 1.00 0.00 C ATOM 477 O GLY A 36 0.483 0.072 -11.622 1.00 0.00 O ATOM 0 H GLY A 36 -2.483 2.452 -10.081 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.341 0.547 -11.440 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.438 1.440 -12.646 1.00 0.00 H new ATOM 481 N ASP A 37 -0.004 1.189 -9.731 1.00 0.00 N ATOM 482 CA ASP A 37 1.213 0.774 -9.042 1.00 0.00 C ATOM 483 C ASP A 37 0.944 -0.428 -8.141 1.00 0.00 C ATOM 484 O ASP A 37 0.392 -0.287 -7.049 1.00 0.00 O ATOM 485 CB ASP A 37 1.777 1.931 -8.216 1.00 0.00 C ATOM 486 CG ASP A 37 2.716 2.810 -9.018 1.00 0.00 C ATOM 487 OD1 ASP A 37 2.807 2.614 -10.247 1.00 0.00 O ATOM 488 OD2 ASP A 37 3.361 3.694 -8.415 1.00 0.00 O ATOM 0 H ASP A 37 -0.616 1.791 -9.180 1.00 0.00 H new ATOM 0 HA ASP A 37 1.947 0.484 -9.794 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.955 2.536 -7.834 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.307 1.532 -7.351 1.00 0.00 H new ATOM 493 N VAL A 38 1.337 -1.609 -8.606 1.00 0.00 N ATOM 494 CA VAL A 38 1.139 -2.836 -7.842 1.00 0.00 C ATOM 495 C VAL A 38 2.036 -2.867 -6.610 1.00 0.00 C ATOM 496 O VAL A 38 3.220 -3.193 -6.699 1.00 0.00 O ATOM 497 CB VAL A 38 1.420 -4.083 -8.700 1.00 0.00 C ATOM 498 CG1 VAL A 38 1.248 -5.349 -7.875 1.00 0.00 C ATOM 499 CG2 VAL A 38 0.512 -4.105 -9.921 1.00 0.00 C ATOM 0 H VAL A 38 1.794 -1.743 -9.508 1.00 0.00 H new ATOM 0 HA VAL A 38 0.095 -2.848 -7.528 1.00 0.00 H new ATOM 0 HB VAL A 38 2.453 -4.040 -9.044 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.451 -6.220 -8.498 1.00 0.00 H new ATOM 0 HG12 VAL A 38 1.943 -5.334 -7.036 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.226 -5.402 -7.499 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.724 -4.993 -10.516 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.529 -4.124 -9.600 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.690 -3.214 -10.523 1.00 0.00 H new ATOM 509 N VAL A 39 1.465 -2.526 -5.459 1.00 0.00 N ATOM 510 CA VAL A 39 2.212 -2.517 -4.208 1.00 0.00 C ATOM 511 C VAL A 39 1.850 -3.718 -3.342 1.00 0.00 C ATOM 512 O VAL A 39 0.701 -4.158 -3.323 1.00 0.00 O ATOM 513 CB VAL A 39 1.953 -1.225 -3.409 1.00 0.00 C ATOM 514 CG1 VAL A 39 0.470 -1.072 -3.108 1.00 0.00 C ATOM 515 CG2 VAL A 39 2.769 -1.221 -2.125 1.00 0.00 C ATOM 0 H VAL A 39 0.487 -2.252 -5.368 1.00 0.00 H new ATOM 0 HA VAL A 39 3.269 -2.568 -4.470 1.00 0.00 H new ATOM 0 HB VAL A 39 2.266 -0.374 -4.015 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.306 -0.154 -2.543 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.088 -1.027 -4.043 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.128 -1.925 -2.522 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.574 -0.302 -1.573 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.488 -2.078 -1.513 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.830 -1.280 -2.368 1.00 0.00 H new ATOM 525 N MET A 40 2.838 -4.244 -2.625 1.00 0.00 N ATOM 526 CA MET A 40 2.622 -5.394 -1.755 1.00 0.00 C ATOM 527 C MET A 40 2.467 -4.955 -0.302 1.00 0.00 C ATOM 528 O MET A 40 3.306 -4.228 0.230 1.00 0.00 O ATOM 529 CB MET A 40 3.785 -6.381 -1.881 1.00 0.00 C ATOM 530 CG MET A 40 3.718 -7.528 -0.887 1.00 0.00 C ATOM 531 SD MET A 40 4.490 -9.034 -1.511 1.00 0.00 S ATOM 532 CE MET A 40 3.052 -9.944 -2.071 1.00 0.00 C ATOM 0 H MET A 40 3.795 -3.892 -2.629 1.00 0.00 H new ATOM 0 HA MET A 40 1.701 -5.887 -2.067 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.798 -6.788 -2.892 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.723 -5.844 -1.741 1.00 0.00 H new ATOM 0 HG2 MET A 40 4.209 -7.230 0.040 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.675 -7.733 -0.644 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.894 -10.808 -1.425 1.00 0.00 H new ATOM 0 HE2 MET A 40 2.175 -9.298 -2.034 1.00 0.00 H new ATOM 0 HE3 MET A 40 3.211 -10.281 -3.095 1.00 0.00 H new ATOM 542 N VAL A 41 1.389 -5.402 0.334 1.00 0.00 N ATOM 543 CA VAL A 41 1.125 -5.056 1.725 1.00 0.00 C ATOM 544 C VAL A 41 1.284 -6.270 2.633 1.00 0.00 C ATOM 545 O VAL A 41 1.469 -7.392 2.161 1.00 0.00 O ATOM 546 CB VAL A 41 -0.293 -4.480 1.901 1.00 0.00 C ATOM 547 CG1 VAL A 41 -0.377 -3.079 1.316 1.00 0.00 C ATOM 548 CG2 VAL A 41 -1.323 -5.397 1.259 1.00 0.00 C ATOM 0 H VAL A 41 0.685 -6.004 -0.092 1.00 0.00 H new ATOM 0 HA VAL A 41 1.855 -4.297 2.006 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.511 -4.416 2.967 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.386 -2.689 1.450 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.334 -2.429 1.826 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.139 -3.114 0.253 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.319 -4.975 1.393 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.110 -5.495 0.194 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.279 -6.379 1.729 1.00 0.00 H new ATOM 558 N TYR A 42 1.211 -6.039 3.939 1.00 0.00 N ATOM 559 CA TYR A 42 1.350 -7.114 4.915 1.00 0.00 C ATOM 560 C TYR A 42 0.470 -6.858 6.135 1.00 0.00 C ATOM 561 O TYR A 42 0.340 -5.724 6.594 1.00 0.00 O ATOM 562 CB TYR A 42 2.811 -7.255 5.346 1.00 0.00 C ATOM 563 CG TYR A 42 3.749 -7.581 4.206 1.00 0.00 C ATOM 564 CD1 TYR A 42 3.979 -8.897 3.825 1.00 0.00 C ATOM 565 CD2 TYR A 42 4.407 -6.574 3.512 1.00 0.00 C ATOM 566 CE1 TYR A 42 4.836 -9.201 2.785 1.00 0.00 C ATOM 567 CE2 TYR A 42 5.265 -6.867 2.470 1.00 0.00 C ATOM 568 CZ TYR A 42 5.476 -8.182 2.110 1.00 0.00 C ATOM 569 OH TYR A 42 6.331 -8.479 1.073 1.00 0.00 O ATOM 0 H TYR A 42 1.056 -5.117 4.347 1.00 0.00 H new ATOM 0 HA TYR A 42 1.027 -8.042 4.444 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.134 -6.326 5.817 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.885 -8.038 6.101 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.479 -9.697 4.351 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.245 -5.544 3.792 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.004 -10.230 2.502 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.768 -6.071 1.940 1.00 0.00 H new ATOM 0 HH TYR A 42 5.810 -8.688 0.270 1.00 0.00 H new ATOM 579 N GLY A 43 -0.131 -7.923 6.656 1.00 0.00 N ATOM 580 CA GLY A 43 -0.991 -7.795 7.819 1.00 0.00 C ATOM 581 C GLY A 43 -2.099 -6.783 7.612 1.00 0.00 C ATOM 582 O GLY A 43 -2.231 -6.184 6.544 1.00 0.00 O ATOM 0 H GLY A 43 -0.038 -8.872 6.294 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.429 -8.766 8.052 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.391 -7.501 8.680 1.00 0.00 H new ATOM 586 N PRO A 44 -2.923 -6.580 8.651 1.00 0.00 N ATOM 587 CA PRO A 44 -4.041 -5.634 8.602 1.00 0.00 C ATOM 588 C PRO A 44 -3.572 -4.183 8.565 1.00 0.00 C ATOM 589 O PRO A 44 -2.382 -3.910 8.411 1.00 0.00 O ATOM 590 CB PRO A 44 -4.803 -5.917 9.899 1.00 0.00 C ATOM 591 CG PRO A 44 -3.781 -6.487 10.821 1.00 0.00 C ATOM 592 CD PRO A 44 -2.826 -7.259 9.954 1.00 0.00 C ATOM 0 HA PRO A 44 -4.643 -5.761 7.702 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.241 -5.006 10.308 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.621 -6.618 9.733 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.263 -5.697 11.365 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.245 -7.135 11.564 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.810 -7.228 10.349 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.108 -8.309 9.882 1.00 0.00 H new ATOM 600 N MET A 45 -4.515 -3.258 8.708 1.00 0.00 N ATOM 601 CA MET A 45 -4.197 -1.834 8.692 1.00 0.00 C ATOM 602 C MET A 45 -4.225 -1.256 10.103 1.00 0.00 C ATOM 603 O MET A 45 -4.523 -1.961 11.068 1.00 0.00 O ATOM 604 CB MET A 45 -5.182 -1.079 7.799 1.00 0.00 C ATOM 605 CG MET A 45 -6.620 -1.146 8.287 1.00 0.00 C ATOM 606 SD MET A 45 -7.580 -2.422 7.448 1.00 0.00 S ATOM 607 CE MET A 45 -8.056 -1.558 5.953 1.00 0.00 C ATOM 0 H MET A 45 -5.505 -3.468 8.836 1.00 0.00 H new ATOM 0 HA MET A 45 -3.191 -1.716 8.290 1.00 0.00 H new ATOM 0 HB2 MET A 45 -4.876 -0.035 7.737 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.130 -1.487 6.789 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.627 -1.338 9.360 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.097 -0.178 8.134 1.00 0.00 H new ATOM 0 HE1 MET A 45 -8.627 -2.229 5.311 1.00 0.00 H new ATOM 0 HE2 MET A 45 -8.669 -0.694 6.211 1.00 0.00 H new ATOM 0 HE3 MET A 45 -7.162 -1.224 5.425 1.00 0.00 H new ATOM 617 N ASP A 46 -3.913 0.030 10.217 1.00 0.00 N ATOM 618 CA ASP A 46 -3.904 0.704 11.510 1.00 0.00 C ATOM 619 C ASP A 46 -5.280 1.277 11.835 1.00 0.00 C ATOM 620 O ASP A 46 -6.255 1.011 11.132 1.00 0.00 O ATOM 621 CB ASP A 46 -2.858 1.819 11.521 1.00 0.00 C ATOM 622 CG ASP A 46 -2.012 1.808 12.779 1.00 0.00 C ATOM 623 OD1 ASP A 46 -1.269 0.826 12.987 1.00 0.00 O ATOM 624 OD2 ASP A 46 -2.092 2.782 13.556 1.00 0.00 O ATOM 0 H ASP A 46 -3.663 0.627 9.429 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.648 -0.031 12.273 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.210 1.714 10.650 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.358 2.783 11.432 1.00 0.00 H new ATOM 629 N ASP A 47 -5.351 2.063 12.903 1.00 0.00 N ATOM 630 CA ASP A 47 -6.608 2.673 13.321 1.00 0.00 C ATOM 631 C ASP A 47 -7.077 3.705 12.299 1.00 0.00 C ATOM 632 O ASP A 47 -8.276 3.876 12.083 1.00 0.00 O ATOM 633 CB ASP A 47 -6.449 3.331 14.692 1.00 0.00 C ATOM 634 CG ASP A 47 -6.119 2.329 15.781 1.00 0.00 C ATOM 635 OD1 ASP A 47 -6.913 1.385 15.979 1.00 0.00 O ATOM 636 OD2 ASP A 47 -5.067 2.488 16.435 1.00 0.00 O ATOM 0 H ASP A 47 -4.553 2.293 13.495 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.360 1.887 13.389 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.660 4.082 14.642 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.370 3.853 14.950 1.00 0.00 H new ATOM 641 N GLN A 48 -6.123 4.389 11.676 1.00 0.00 N ATOM 642 CA GLN A 48 -6.439 5.404 10.679 1.00 0.00 C ATOM 643 C GLN A 48 -6.913 4.762 9.379 1.00 0.00 C ATOM 644 O GLN A 48 -7.653 5.371 8.608 1.00 0.00 O ATOM 645 CB GLN A 48 -5.217 6.284 10.411 1.00 0.00 C ATOM 646 CG GLN A 48 -5.062 7.428 11.401 1.00 0.00 C ATOM 647 CD GLN A 48 -3.613 7.813 11.624 1.00 0.00 C ATOM 648 OE1 GLN A 48 -3.050 8.617 10.880 1.00 0.00 O ATOM 649 NE2 GLN A 48 -2.999 7.240 12.653 1.00 0.00 N ATOM 0 H GLN A 48 -5.125 4.259 11.844 1.00 0.00 H new ATOM 0 HA GLN A 48 -7.245 6.024 11.072 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -4.320 5.665 10.441 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -5.289 6.694 9.403 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.613 8.295 11.037 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -5.509 7.143 12.353 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -3.503 6.579 13.244 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -2.023 7.461 12.852 1.00 0.00 H new ATOM 658 N GLY A 49 -6.481 3.527 9.143 1.00 0.00 N ATOM 659 CA GLY A 49 -6.871 2.823 7.935 1.00 0.00 C ATOM 660 C GLY A 49 -5.759 2.779 6.905 1.00 0.00 C ATOM 661 O GLY A 49 -6.006 2.929 5.708 1.00 0.00 O ATOM 0 H GLY A 49 -5.868 3.002 9.766 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.166 1.805 8.190 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.745 3.309 7.501 1.00 0.00 H new ATOM 665 N PHE A 50 -4.531 2.575 7.371 1.00 0.00 N ATOM 666 CA PHE A 50 -3.377 2.514 6.482 1.00 0.00 C ATOM 667 C PHE A 50 -2.723 1.137 6.532 1.00 0.00 C ATOM 668 O PHE A 50 -2.610 0.530 7.598 1.00 0.00 O ATOM 669 CB PHE A 50 -2.357 3.590 6.861 1.00 0.00 C ATOM 670 CG PHE A 50 -2.697 4.953 6.329 1.00 0.00 C ATOM 671 CD1 PHE A 50 -3.627 5.751 6.975 1.00 0.00 C ATOM 672 CD2 PHE A 50 -2.086 5.435 5.183 1.00 0.00 C ATOM 673 CE1 PHE A 50 -3.942 7.006 6.489 1.00 0.00 C ATOM 674 CE2 PHE A 50 -2.397 6.689 4.692 1.00 0.00 C ATOM 675 CZ PHE A 50 -3.326 7.475 5.345 1.00 0.00 C ATOM 0 H PHE A 50 -4.310 2.449 8.359 1.00 0.00 H new ATOM 0 HA PHE A 50 -3.724 2.694 5.465 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -2.282 3.641 7.947 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -1.376 3.297 6.487 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -4.112 5.388 7.869 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.359 4.825 4.668 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.668 7.619 7.003 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.914 7.054 3.798 1.00 0.00 H new ATOM 0 HZ PHE A 50 -3.570 8.455 4.962 1.00 0.00 H new ATOM 685 N TYR A 51 -2.295 0.649 5.373 1.00 0.00 N ATOM 686 CA TYR A 51 -1.655 -0.658 5.284 1.00 0.00 C ATOM 687 C TYR A 51 -0.135 -0.523 5.296 1.00 0.00 C ATOM 688 O TYR A 51 0.406 0.548 5.022 1.00 0.00 O ATOM 689 CB TYR A 51 -2.104 -1.383 4.014 1.00 0.00 C ATOM 690 CG TYR A 51 -3.430 -2.095 4.160 1.00 0.00 C ATOM 691 CD1 TYR A 51 -3.653 -2.985 5.203 1.00 0.00 C ATOM 692 CD2 TYR A 51 -4.461 -1.877 3.254 1.00 0.00 C ATOM 693 CE1 TYR A 51 -4.862 -3.637 5.339 1.00 0.00 C ATOM 694 CE2 TYR A 51 -5.674 -2.524 3.383 1.00 0.00 C ATOM 695 CZ TYR A 51 -5.870 -3.404 4.427 1.00 0.00 C ATOM 696 OH TYR A 51 -7.077 -4.051 4.560 1.00 0.00 O ATOM 0 H TYR A 51 -2.380 1.139 4.482 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.956 -1.242 6.154 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.176 -0.662 3.200 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.341 -2.108 3.731 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -2.867 -3.170 5.920 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.311 -1.190 2.435 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.018 -4.326 6.156 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.465 -2.342 2.670 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.325 -4.089 5.507 1.00 0.00 H new ATOM 706 N TYR A 52 0.547 -1.617 5.615 1.00 0.00 N ATOM 707 CA TYR A 52 2.004 -1.622 5.664 1.00 0.00 C ATOM 708 C TYR A 52 2.588 -2.361 4.464 1.00 0.00 C ATOM 709 O TYR A 52 2.634 -3.590 4.439 1.00 0.00 O ATOM 710 CB TYR A 52 2.489 -2.271 6.962 1.00 0.00 C ATOM 711 CG TYR A 52 3.983 -2.171 7.167 1.00 0.00 C ATOM 712 CD1 TYR A 52 4.607 -0.935 7.283 1.00 0.00 C ATOM 713 CD2 TYR A 52 4.771 -3.313 7.247 1.00 0.00 C ATOM 714 CE1 TYR A 52 5.972 -0.839 7.470 1.00 0.00 C ATOM 715 CE2 TYR A 52 6.137 -3.226 7.436 1.00 0.00 C ATOM 716 CZ TYR A 52 6.733 -1.987 7.546 1.00 0.00 C ATOM 717 OH TYR A 52 8.093 -1.895 7.734 1.00 0.00 O ATOM 0 H TYR A 52 0.114 -2.512 5.844 1.00 0.00 H new ATOM 0 HA TYR A 52 2.346 -0.588 5.632 1.00 0.00 H new ATOM 0 HB2 TYR A 52 1.983 -1.801 7.805 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.200 -3.322 6.963 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.014 -0.034 7.226 1.00 0.00 H new ATOM 0 HD2 TYR A 52 4.308 -4.285 7.160 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.441 0.130 7.556 1.00 0.00 H new ATOM 0 HE2 TYR A 52 6.735 -4.123 7.497 1.00 0.00 H new ATOM 0 HH TYR A 52 8.480 -2.795 7.766 1.00 0.00 H new ATOM 727 N GLY A 53 3.034 -1.600 3.469 1.00 0.00 N ATOM 728 CA GLY A 53 3.609 -2.197 2.278 1.00 0.00 C ATOM 729 C GLY A 53 4.804 -1.422 1.760 1.00 0.00 C ATOM 730 O GLY A 53 5.271 -0.485 2.406 1.00 0.00 O ATOM 0 H GLY A 53 3.007 -0.580 3.467 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.912 -3.221 2.498 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.849 -2.250 1.499 1.00 0.00 H new ATOM 734 N GLU A 54 5.301 -1.815 0.591 1.00 0.00 N ATOM 735 CA GLU A 54 6.451 -1.151 -0.012 1.00 0.00 C ATOM 736 C GLU A 54 6.363 -1.186 -1.535 1.00 0.00 C ATOM 737 O GLU A 54 5.958 -2.191 -2.122 1.00 0.00 O ATOM 738 CB GLU A 54 7.750 -1.814 0.450 1.00 0.00 C ATOM 739 CG GLU A 54 8.041 -3.134 -0.244 1.00 0.00 C ATOM 740 CD GLU A 54 9.294 -3.805 0.282 1.00 0.00 C ATOM 741 OE1 GLU A 54 9.213 -4.476 1.332 1.00 0.00 O ATOM 742 OE2 GLU A 54 10.357 -3.661 -0.358 1.00 0.00 O ATOM 0 H GLU A 54 4.926 -2.589 0.043 1.00 0.00 H new ATOM 0 HA GLU A 54 6.448 -0.110 0.311 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.580 -1.130 0.273 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.699 -1.982 1.526 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.192 -3.804 -0.112 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.148 -2.961 -1.315 1.00 0.00 H new ATOM 749 N LEU A 55 6.744 -0.083 -2.169 1.00 0.00 N ATOM 750 CA LEU A 55 6.708 0.014 -3.624 1.00 0.00 C ATOM 751 C LEU A 55 7.986 0.653 -4.159 1.00 0.00 C ATOM 752 O LEU A 55 8.309 1.792 -3.826 1.00 0.00 O ATOM 753 CB LEU A 55 5.492 0.828 -4.071 1.00 0.00 C ATOM 754 CG LEU A 55 5.317 1.000 -5.580 1.00 0.00 C ATOM 755 CD1 LEU A 55 4.514 -0.154 -6.159 1.00 0.00 C ATOM 756 CD2 LEU A 55 4.645 2.329 -5.891 1.00 0.00 C ATOM 0 H LEU A 55 7.081 0.757 -1.699 1.00 0.00 H new ATOM 0 HA LEU A 55 6.631 -0.995 -4.029 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.595 0.352 -3.673 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.556 1.817 -3.618 1.00 0.00 H new ATOM 0 HG LEU A 55 6.304 0.998 -6.043 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.400 -0.014 -7.234 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.036 -1.092 -5.968 1.00 0.00 H new ATOM 0 HD13 LEU A 55 3.530 -0.184 -5.690 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.529 2.434 -6.970 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.665 2.361 -5.415 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.260 3.145 -5.511 1.00 0.00 H new ATOM 768 N GLY A 56 8.708 -0.090 -4.993 1.00 0.00 N ATOM 769 CA GLY A 56 9.941 0.421 -5.562 1.00 0.00 C ATOM 770 C GLY A 56 11.147 0.126 -4.692 1.00 0.00 C ATOM 771 O GLY A 56 12.288 0.270 -5.131 1.00 0.00 O ATOM 0 H GLY A 56 8.461 -1.036 -5.284 1.00 0.00 H new ATOM 0 HA2 GLY A 56 10.092 -0.018 -6.548 1.00 0.00 H new ATOM 0 HA3 GLY A 56 9.853 1.498 -5.703 1.00 0.00 H new ATOM 775 N GLY A 57 10.895 -0.286 -3.454 1.00 0.00 N ATOM 776 CA GLY A 57 11.980 -0.593 -2.539 1.00 0.00 C ATOM 777 C GLY A 57 11.939 0.256 -1.285 1.00 0.00 C ATOM 778 O GLY A 57 12.926 0.347 -0.555 1.00 0.00 O ATOM 0 H GLY A 57 9.960 -0.413 -3.068 1.00 0.00 H new ATOM 0 HA2 GLY A 57 11.931 -1.646 -2.263 1.00 0.00 H new ATOM 0 HA3 GLY A 57 12.933 -0.441 -3.046 1.00 0.00 H new ATOM 782 N HIS A 58 10.793 0.882 -1.033 1.00 0.00 N ATOM 783 CA HIS A 58 10.627 1.730 0.142 1.00 0.00 C ATOM 784 C HIS A 58 9.387 1.326 0.933 1.00 0.00 C ATOM 785 O HIS A 58 8.284 1.266 0.388 1.00 0.00 O ATOM 786 CB HIS A 58 10.527 3.198 -0.272 1.00 0.00 C ATOM 787 CG HIS A 58 11.792 3.741 -0.863 1.00 0.00 C ATOM 788 ND1 HIS A 58 12.861 4.158 -0.099 1.00 0.00 N ATOM 789 CD2 HIS A 58 12.155 3.934 -2.153 1.00 0.00 C ATOM 790 CE1 HIS A 58 13.827 4.584 -0.893 1.00 0.00 C ATOM 791 NE2 HIS A 58 13.424 4.458 -2.144 1.00 0.00 N ATOM 0 H HIS A 58 9.966 0.818 -1.627 1.00 0.00 H new ATOM 0 HA HIS A 58 11.501 1.600 0.780 1.00 0.00 H new ATOM 0 HB2 HIS A 58 9.720 3.308 -0.997 1.00 0.00 H new ATOM 0 HB3 HIS A 58 10.257 3.795 0.599 1.00 0.00 H new ATOM 0 HD2 HIS A 58 11.558 3.716 -3.026 1.00 0.00 H new ATOM 0 HE1 HIS A 58 14.784 4.970 -0.573 1.00 0.00 H new ATOM 0 HE2 HIS A 58 13.967 4.709 -2.970 1.00 0.00 H new ATOM 799 N ARG A 59 9.574 1.051 2.220 1.00 0.00 N ATOM 800 CA ARG A 59 8.471 0.651 3.084 1.00 0.00 C ATOM 801 C ARG A 59 7.796 1.871 3.704 1.00 0.00 C ATOM 802 O ARG A 59 8.404 2.934 3.826 1.00 0.00 O ATOM 803 CB ARG A 59 8.971 -0.284 4.187 1.00 0.00 C ATOM 804 CG ARG A 59 9.127 -1.727 3.738 1.00 0.00 C ATOM 805 CD ARG A 59 9.899 -2.549 4.758 1.00 0.00 C ATOM 806 NE ARG A 59 10.702 -3.593 4.127 1.00 0.00 N ATOM 807 CZ ARG A 59 11.445 -4.460 4.805 1.00 0.00 C ATOM 808 NH1 ARG A 59 11.487 -4.408 6.130 1.00 0.00 N ATOM 809 NH2 ARG A 59 12.147 -5.382 4.159 1.00 0.00 N ATOM 0 H ARG A 59 10.480 1.098 2.687 1.00 0.00 H new ATOM 0 HA ARG A 59 7.739 0.122 2.474 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.931 0.080 4.552 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.276 -0.247 5.026 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.143 -2.169 3.583 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.644 -1.757 2.779 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.549 -1.892 5.336 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.200 -3.004 5.460 1.00 0.00 H new ATOM 0 HE ARG A 59 10.692 -3.660 3.109 1.00 0.00 H new ATOM 0 HH11 ARG A 59 10.948 -3.701 6.630 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.058 -5.075 6.649 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.116 -5.425 3.140 1.00 0.00 H new ATOM 0 HH22 ARG A 59 12.717 -6.047 4.681 1.00 0.00 H new ATOM 823 N GLY A 60 6.536 1.710 4.095 1.00 0.00 N ATOM 824 CA GLY A 60 5.800 2.806 4.697 1.00 0.00 C ATOM 825 C GLY A 60 4.310 2.534 4.770 1.00 0.00 C ATOM 826 O GLY A 60 3.845 1.470 4.358 1.00 0.00 O ATOM 0 H GLY A 60 6.011 0.840 4.006 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.182 2.988 5.701 1.00 0.00 H new ATOM 0 HA3 GLY A 60 5.972 3.715 4.121 1.00 0.00 H new ATOM 830 N LEU A 61 3.560 3.495 5.296 1.00 0.00 N ATOM 831 CA LEU A 61 2.113 3.354 5.423 1.00 0.00 C ATOM 832 C LEU A 61 1.408 3.808 4.150 1.00 0.00 C ATOM 833 O LEU A 61 1.633 4.917 3.665 1.00 0.00 O ATOM 834 CB LEU A 61 1.605 4.162 6.618 1.00 0.00 C ATOM 835 CG LEU A 61 1.877 3.563 7.998 1.00 0.00 C ATOM 836 CD1 LEU A 61 1.428 4.519 9.093 1.00 0.00 C ATOM 837 CD2 LEU A 61 1.179 2.218 8.143 1.00 0.00 C ATOM 0 H LEU A 61 3.929 4.381 5.642 1.00 0.00 H new ATOM 0 HA LEU A 61 1.888 2.300 5.584 1.00 0.00 H new ATOM 0 HB2 LEU A 61 2.057 5.153 6.579 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.529 4.297 6.508 1.00 0.00 H new ATOM 0 HG LEU A 61 2.951 3.406 8.099 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.629 4.076 10.068 1.00 0.00 H new ATOM 0 HD12 LEU A 61 1.973 5.458 9.002 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.359 4.709 8.995 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.384 1.806 9.131 1.00 0.00 H new ATOM 0 HD22 LEU A 61 0.104 2.351 8.021 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.549 1.532 7.381 1.00 0.00 H new ATOM 849 N VAL A 62 0.550 2.945 3.614 1.00 0.00 N ATOM 850 CA VAL A 62 -0.191 3.259 2.399 1.00 0.00 C ATOM 851 C VAL A 62 -1.688 3.351 2.676 1.00 0.00 C ATOM 852 O VAL A 62 -2.202 2.778 3.637 1.00 0.00 O ATOM 853 CB VAL A 62 0.052 2.203 1.304 1.00 0.00 C ATOM 854 CG1 VAL A 62 1.402 2.424 0.640 1.00 0.00 C ATOM 855 CG2 VAL A 62 -0.042 0.801 1.886 1.00 0.00 C ATOM 0 H VAL A 62 0.351 2.023 4.003 1.00 0.00 H new ATOM 0 HA VAL A 62 0.172 4.225 2.049 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.722 2.308 0.544 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.556 1.669 -0.131 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.427 3.415 0.187 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.192 2.347 1.387 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.132 0.068 1.099 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.709 0.680 2.667 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -1.034 0.649 2.310 1.00 0.00 H new ATOM 865 N PRO A 63 -2.405 4.090 1.817 1.00 0.00 N ATOM 866 CA PRO A 63 -3.853 4.275 1.948 1.00 0.00 C ATOM 867 C PRO A 63 -4.629 2.997 1.650 1.00 0.00 C ATOM 868 O PRO A 63 -4.441 2.374 0.605 1.00 0.00 O ATOM 869 CB PRO A 63 -4.170 5.349 0.905 1.00 0.00 C ATOM 870 CG PRO A 63 -3.084 5.225 -0.109 1.00 0.00 C ATOM 871 CD PRO A 63 -1.857 4.802 0.650 1.00 0.00 C ATOM 0 HA PRO A 63 -4.139 4.551 2.963 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -5.150 5.188 0.457 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -4.183 6.343 1.352 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.344 4.491 -0.872 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -2.919 6.172 -0.622 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -1.216 4.156 0.050 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -1.254 5.660 0.949 1.00 0.00 H new ATOM 879 N ALA A 64 -5.504 2.612 2.574 1.00 0.00 N ATOM 880 CA ALA A 64 -6.310 1.409 2.408 1.00 0.00 C ATOM 881 C ALA A 64 -7.621 1.721 1.693 1.00 0.00 C ATOM 882 O ALA A 64 -8.519 0.882 1.627 1.00 0.00 O ATOM 883 CB ALA A 64 -6.585 0.767 3.760 1.00 0.00 C ATOM 0 H ALA A 64 -5.672 3.116 3.445 1.00 0.00 H new ATOM 0 HA ALA A 64 -5.748 0.707 1.792 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -7.188 -0.130 3.621 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -5.641 0.500 4.235 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -7.124 1.471 4.394 1.00 0.00 H new ATOM 889 N HIS A 65 -7.723 2.934 1.158 1.00 0.00 N ATOM 890 CA HIS A 65 -8.925 3.357 0.448 1.00 0.00 C ATOM 891 C HIS A 65 -8.615 3.651 -1.017 1.00 0.00 C ATOM 892 O HIS A 65 -9.486 3.542 -1.881 1.00 0.00 O ATOM 893 CB HIS A 65 -9.526 4.596 1.112 1.00 0.00 C ATOM 894 CG HIS A 65 -8.569 5.743 1.218 1.00 0.00 C ATOM 895 ND1 HIS A 65 -7.541 5.783 2.137 1.00 0.00 N ATOM 896 CD2 HIS A 65 -8.487 6.895 0.513 1.00 0.00 C ATOM 897 CE1 HIS A 65 -6.869 6.911 1.993 1.00 0.00 C ATOM 898 NE2 HIS A 65 -7.422 7.604 1.014 1.00 0.00 N ATOM 0 H HIS A 65 -6.989 3.640 1.203 1.00 0.00 H new ATOM 0 HA HIS A 65 -9.649 2.543 0.492 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -10.400 4.914 0.544 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -9.874 4.330 2.110 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -9.137 7.200 -0.293 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -6.013 7.215 2.577 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -7.109 8.517 0.684 1.00 0.00 H new ATOM 906 N LEU A 66 -7.369 4.024 -1.290 1.00 0.00 N ATOM 907 CA LEU A 66 -6.944 4.335 -2.650 1.00 0.00 C ATOM 908 C LEU A 66 -6.579 3.063 -3.410 1.00 0.00 C ATOM 909 O LEU A 66 -6.688 3.007 -4.635 1.00 0.00 O ATOM 910 CB LEU A 66 -5.749 5.290 -2.627 1.00 0.00 C ATOM 911 CG LEU A 66 -6.001 6.665 -2.009 1.00 0.00 C ATOM 912 CD1 LEU A 66 -4.712 7.471 -1.954 1.00 0.00 C ATOM 913 CD2 LEU A 66 -7.068 7.415 -2.794 1.00 0.00 C ATOM 0 H LEU A 66 -6.636 4.118 -0.587 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.776 4.817 -3.163 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.937 4.811 -2.080 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.403 5.432 -3.651 1.00 0.00 H new ATOM 0 HG LEU A 66 -6.360 6.523 -0.990 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.912 8.447 -1.511 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.977 6.941 -1.348 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -4.322 7.604 -2.963 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -7.235 8.392 -2.340 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -6.737 7.545 -3.824 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.997 6.845 -2.781 1.00 0.00 H new ATOM 925 N LEU A 67 -6.146 2.045 -2.675 1.00 0.00 N ATOM 926 CA LEU A 67 -5.767 0.772 -3.279 1.00 0.00 C ATOM 927 C LEU A 67 -6.992 0.032 -3.804 1.00 0.00 C ATOM 928 O LEU A 67 -8.127 0.380 -3.478 1.00 0.00 O ATOM 929 CB LEU A 67 -5.029 -0.098 -2.260 1.00 0.00 C ATOM 930 CG LEU A 67 -3.622 0.362 -1.877 1.00 0.00 C ATOM 931 CD1 LEU A 67 -2.991 -0.610 -0.893 1.00 0.00 C ATOM 932 CD2 LEU A 67 -2.752 0.507 -3.118 1.00 0.00 C ATOM 0 H LEU A 67 -6.048 2.076 -1.660 1.00 0.00 H new ATOM 0 HA LEU A 67 -5.104 0.979 -4.119 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -5.632 -0.150 -1.353 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.963 -1.111 -2.658 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.698 1.336 -1.395 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.990 -0.266 -0.632 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.602 -0.664 0.008 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.928 -1.598 -1.348 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.754 0.835 -2.827 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.683 -0.454 -3.629 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.195 1.243 -3.789 1.00 0.00 H new ATOM 944 N ASP A 68 -6.755 -0.991 -4.617 1.00 0.00 N ATOM 945 CA ASP A 68 -7.840 -1.783 -5.186 1.00 0.00 C ATOM 946 C ASP A 68 -7.529 -3.274 -5.096 1.00 0.00 C ATOM 947 O ASP A 68 -6.415 -3.706 -5.394 1.00 0.00 O ATOM 948 CB ASP A 68 -8.080 -1.387 -6.643 1.00 0.00 C ATOM 949 CG ASP A 68 -9.460 -1.781 -7.130 1.00 0.00 C ATOM 950 OD1 ASP A 68 -10.444 -1.509 -6.410 1.00 0.00 O ATOM 951 OD2 ASP A 68 -9.557 -2.359 -8.233 1.00 0.00 O ATOM 0 H ASP A 68 -5.821 -1.292 -4.897 1.00 0.00 H new ATOM 0 HA ASP A 68 -8.743 -1.583 -4.610 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.954 -0.309 -6.749 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.327 -1.859 -7.274 1.00 0.00 H new ATOM 956 N HIS A 69 -8.520 -4.056 -4.681 1.00 0.00 N ATOM 957 CA HIS A 69 -8.352 -5.499 -4.551 1.00 0.00 C ATOM 958 C HIS A 69 -8.415 -6.179 -5.915 1.00 0.00 C ATOM 959 O HIS A 69 -9.492 -6.345 -6.487 1.00 0.00 O ATOM 960 CB HIS A 69 -9.427 -6.078 -3.630 1.00 0.00 C ATOM 961 CG HIS A 69 -9.442 -5.461 -2.265 1.00 0.00 C ATOM 962 ND1 HIS A 69 -8.975 -6.109 -1.141 1.00 0.00 N ATOM 963 CD2 HIS A 69 -9.870 -4.247 -1.847 1.00 0.00 C ATOM 964 CE1 HIS A 69 -9.117 -5.321 -0.090 1.00 0.00 C ATOM 965 NE2 HIS A 69 -9.657 -4.184 -0.492 1.00 0.00 N ATOM 0 H HIS A 69 -9.448 -3.715 -4.429 1.00 0.00 H new ATOM 0 HA HIS A 69 -7.371 -5.687 -4.116 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -10.404 -5.939 -4.093 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -9.270 -7.152 -3.532 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -10.299 -3.472 -2.464 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -8.839 -5.565 0.925 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -9.879 -3.389 0.107 1.00 0.00 H new ATOM 973 N MET A 70 -7.254 -6.568 -6.431 1.00 0.00 N ATOM 974 CA MET A 70 -7.177 -7.230 -7.728 1.00 0.00 C ATOM 975 C MET A 70 -8.072 -8.465 -7.762 1.00 0.00 C ATOM 976 O MET A 70 -8.335 -9.081 -6.729 1.00 0.00 O ATOM 977 CB MET A 70 -5.732 -7.624 -8.040 1.00 0.00 C ATOM 978 CG MET A 70 -4.964 -6.560 -8.807 1.00 0.00 C ATOM 979 SD MET A 70 -3.599 -7.245 -9.766 1.00 0.00 S ATOM 980 CE MET A 70 -2.214 -6.878 -8.691 1.00 0.00 C ATOM 0 H MET A 70 -6.353 -6.436 -5.971 1.00 0.00 H new ATOM 0 HA MET A 70 -7.526 -6.529 -8.486 1.00 0.00 H new ATOM 0 HB2 MET A 70 -5.211 -7.833 -7.106 1.00 0.00 H new ATOM 0 HB3 MET A 70 -5.733 -8.548 -8.619 1.00 0.00 H new ATOM 0 HG2 MET A 70 -5.646 -6.036 -9.476 1.00 0.00 H new ATOM 0 HG3 MET A 70 -4.576 -5.821 -8.106 1.00 0.00 H new ATOM 0 HE1 MET A 70 -1.531 -6.195 -9.197 1.00 0.00 H new ATOM 0 HE2 MET A 70 -2.578 -6.414 -7.774 1.00 0.00 H new ATOM 0 HE3 MET A 70 -1.689 -7.801 -8.446 1.00 0.00 H new