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 175:sc= -1.44 (180deg=-1.5) USER MOD Set 1.2: A 51 TYR OH : rot 40:sc= 0.238 USER MOD Single : A 8 LYS NZ :NH3+ 169:sc= -0.0408 (180deg=-0.181) USER MOD Single : A 10 MET CE :methyl -130:sc= -1.03 (180deg=-6.15!) USER MOD Single : A 16 TYR OH : rot 120:sc= -0.165 USER MOD Single : A 40 MET CE :methyl -108:sc= -0.137 (180deg=-2.41!) USER MOD Single : A 42 TYR OH : rot 76:sc= 0.842 USER MOD Single : A 48 GLN : amide:sc= -0.203 K(o=-0.2,f=-2.4!) 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= -1.42 K(o=-1.4,f=-2.4) USER MOD Single : A 69 HIS : no HD1:sc= -0.0616 X(o=-0.062,f=-0.0024) USER MOD Single : A 70 MET CE :methyl -126:sc= -0.2 (180deg=-0.979) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -0.055 -9.552 0.670 1.00 0.00 N ATOM 67 CA LYS A 8 -1.158 -9.224 -0.226 1.00 0.00 C ATOM 68 C LYS A 8 -0.704 -8.258 -1.316 1.00 0.00 C ATOM 69 O LYS A 8 0.191 -7.440 -1.100 1.00 0.00 O ATOM 70 CB LYS A 8 -2.318 -8.611 0.562 1.00 0.00 C ATOM 71 CG LYS A 8 -3.625 -8.575 -0.210 1.00 0.00 C ATOM 72 CD LYS A 8 -4.295 -7.214 -0.110 1.00 0.00 C ATOM 73 CE LYS A 8 -5.349 -7.192 0.986 1.00 0.00 C ATOM 74 NZ LYS A 8 -4.814 -7.696 2.281 1.00 0.00 N ATOM 0 HA LYS A 8 -1.495 -10.146 -0.699 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.464 -9.180 1.480 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.051 -7.596 0.855 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.437 -8.813 -1.257 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.297 -9.342 0.175 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.543 -6.451 0.091 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.756 -6.963 -1.065 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.716 -6.174 1.116 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.200 -7.801 0.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.495 -7.494 3.040 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.661 -8.723 2.217 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.911 -7.224 2.491 1.00 0.00 H new ATOM 88 N ILE A 9 -1.326 -8.359 -2.486 1.00 0.00 N ATOM 89 CA ILE A 9 -0.987 -7.492 -3.608 1.00 0.00 C ATOM 90 C ILE A 9 -2.159 -6.591 -3.981 1.00 0.00 C ATOM 91 O ILE A 9 -3.259 -7.070 -4.257 1.00 0.00 O ATOM 92 CB ILE A 9 -0.569 -8.310 -4.844 1.00 0.00 C ATOM 93 CG1 ILE A 9 0.473 -9.362 -4.458 1.00 0.00 C ATOM 94 CG2 ILE A 9 -0.025 -7.391 -5.928 1.00 0.00 C ATOM 95 CD1 ILE A 9 0.904 -10.238 -5.614 1.00 0.00 C ATOM 0 H ILE A 9 -2.067 -9.032 -2.682 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.147 -6.876 -3.288 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.447 -8.823 -5.236 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.349 -8.860 -4.047 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.066 -9.992 -3.667 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.266 -7.984 -6.795 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.795 -6.676 -6.219 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.844 -6.854 -5.547 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.643 -10.960 -5.267 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.038 -10.768 -6.012 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.341 -9.618 -6.397 1.00 0.00 H new ATOM 107 N MET A 10 -1.916 -5.285 -3.989 1.00 0.00 N ATOM 108 CA MET A 10 -2.951 -4.317 -4.331 1.00 0.00 C ATOM 109 C MET A 10 -2.413 -3.264 -5.295 1.00 0.00 C ATOM 110 O MET A 10 -1.203 -3.065 -5.399 1.00 0.00 O ATOM 111 CB MET A 10 -3.487 -3.642 -3.067 1.00 0.00 C ATOM 112 CG MET A 10 -4.066 -4.618 -2.056 1.00 0.00 C ATOM 113 SD MET A 10 -5.869 -4.596 -2.023 1.00 0.00 S ATOM 114 CE MET A 10 -6.175 -2.978 -1.319 1.00 0.00 C ATOM 0 H MET A 10 -1.011 -4.872 -3.762 1.00 0.00 H new ATOM 0 HA MET A 10 -3.765 -4.851 -4.821 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.681 -3.079 -2.596 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.257 -2.923 -3.347 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.723 -5.625 -2.292 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.685 -4.376 -1.064 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.878 -3.068 -0.491 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.238 -2.557 -0.955 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.595 -2.323 -2.082 1.00 0.00 H new ATOM 124 N ILE A 11 -3.320 -2.592 -5.997 1.00 0.00 N ATOM 125 CA ILE A 11 -2.936 -1.559 -6.950 1.00 0.00 C ATOM 126 C ILE A 11 -3.554 -0.215 -6.583 1.00 0.00 C ATOM 127 O ILE A 11 -4.720 -0.140 -6.197 1.00 0.00 O ATOM 128 CB ILE A 11 -3.358 -1.932 -8.384 1.00 0.00 C ATOM 129 CG1 ILE A 11 -2.507 -3.091 -8.905 1.00 0.00 C ATOM 130 CG2 ILE A 11 -3.238 -0.724 -9.302 1.00 0.00 C ATOM 131 CD1 ILE A 11 -3.024 -3.688 -10.195 1.00 0.00 C ATOM 0 H ILE A 11 -4.326 -2.745 -5.923 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.850 -1.479 -6.909 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.400 -2.251 -8.369 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.486 -2.741 -9.060 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.465 -3.871 -8.144 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.539 -1.003 -10.312 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.884 0.075 -8.938 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -2.205 -0.378 -9.315 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.372 -4.504 -10.505 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.034 -4.069 -10.041 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.040 -2.922 -10.970 1.00 0.00 H new ATOM 143 N ALA A 12 -2.764 0.847 -6.708 1.00 0.00 N ATOM 144 CA ALA A 12 -3.234 2.190 -6.393 1.00 0.00 C ATOM 145 C ALA A 12 -4.251 2.672 -7.423 1.00 0.00 C ATOM 146 O ALA A 12 -3.884 3.106 -8.514 1.00 0.00 O ATOM 147 CB ALA A 12 -2.061 3.156 -6.315 1.00 0.00 C ATOM 0 H ALA A 12 -1.796 0.803 -7.025 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.728 2.156 -5.422 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.427 4.155 -6.079 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.372 2.829 -5.537 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.542 3.177 -7.274 1.00 0.00 H new ATOM 153 N ALA A 13 -5.529 2.591 -7.068 1.00 0.00 N ATOM 154 CA ALA A 13 -6.598 3.020 -7.961 1.00 0.00 C ATOM 155 C ALA A 13 -6.457 4.496 -8.318 1.00 0.00 C ATOM 156 O ALA A 13 -6.998 4.957 -9.323 1.00 0.00 O ATOM 157 CB ALA A 13 -7.955 2.756 -7.325 1.00 0.00 C ATOM 0 H ALA A 13 -5.849 2.232 -6.168 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.522 2.442 -8.882 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.744 3.081 -8.003 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.063 1.689 -7.128 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -8.031 3.308 -6.388 1.00 0.00 H new ATOM 163 N LEU A 14 -5.727 5.233 -7.488 1.00 0.00 N ATOM 164 CA LEU A 14 -5.515 6.658 -7.715 1.00 0.00 C ATOM 165 C LEU A 14 -4.087 7.060 -7.359 1.00 0.00 C ATOM 166 O LEU A 14 -3.378 6.324 -6.672 1.00 0.00 O ATOM 167 CB LEU A 14 -6.508 7.479 -6.892 1.00 0.00 C ATOM 168 CG LEU A 14 -7.989 7.221 -7.174 1.00 0.00 C ATOM 169 CD1 LEU A 14 -8.788 7.227 -5.880 1.00 0.00 C ATOM 170 CD2 LEU A 14 -8.536 8.257 -8.145 1.00 0.00 C ATOM 0 H LEU A 14 -5.272 4.867 -6.652 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.676 6.860 -8.774 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.321 7.286 -5.836 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.305 8.536 -7.064 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.085 6.237 -7.632 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.839 7.042 -6.101 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.413 6.447 -5.217 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.685 8.197 -5.393 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.591 8.057 -8.334 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.426 9.252 -7.715 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.983 8.204 -9.083 1.00 0.00 H new ATOM 182 N ASP A 15 -3.673 8.232 -7.828 1.00 0.00 N ATOM 183 CA ASP A 15 -2.331 8.733 -7.556 1.00 0.00 C ATOM 184 C ASP A 15 -2.254 9.351 -6.163 1.00 0.00 C ATOM 185 O ASP A 15 -3.031 10.244 -5.825 1.00 0.00 O ATOM 186 CB ASP A 15 -1.927 9.766 -8.609 1.00 0.00 C ATOM 187 CG ASP A 15 -0.842 10.703 -8.114 1.00 0.00 C ATOM 188 OD1 ASP A 15 0.231 10.208 -7.709 1.00 0.00 O ATOM 189 OD2 ASP A 15 -1.066 11.931 -8.133 1.00 0.00 O ATOM 0 H ASP A 15 -4.247 8.853 -8.398 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.639 7.892 -7.599 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.578 9.251 -9.504 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.802 10.348 -8.897 1.00 0.00 H new ATOM 194 N TYR A 16 -1.312 8.870 -5.360 1.00 0.00 N ATOM 195 CA TYR A 16 -1.136 9.372 -4.002 1.00 0.00 C ATOM 196 C TYR A 16 0.207 10.081 -3.854 1.00 0.00 C ATOM 197 O TYR A 16 1.263 9.487 -4.073 1.00 0.00 O ATOM 198 CB TYR A 16 -1.234 8.226 -2.995 1.00 0.00 C ATOM 199 CG TYR A 16 -1.336 8.688 -1.559 1.00 0.00 C ATOM 200 CD1 TYR A 16 -2.157 9.753 -1.209 1.00 0.00 C ATOM 201 CD2 TYR A 16 -0.612 8.061 -0.553 1.00 0.00 C ATOM 202 CE1 TYR A 16 -2.253 10.180 0.102 1.00 0.00 C ATOM 203 CE2 TYR A 16 -0.703 8.480 0.760 1.00 0.00 C ATOM 204 CZ TYR A 16 -1.525 9.540 1.083 1.00 0.00 C ATOM 205 OH TYR A 16 -1.617 9.961 2.389 1.00 0.00 O ATOM 0 H TYR A 16 -0.658 8.133 -5.625 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.930 10.091 -3.802 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.106 7.617 -3.234 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.359 7.585 -3.100 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.730 10.256 -1.974 1.00 0.00 H new ATOM 0 HD2 TYR A 16 0.033 7.231 -0.802 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.895 11.010 0.357 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.134 7.980 1.530 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.948 9.227 2.947 1.00 0.00 H new ATOM 215 N ASP A 17 0.158 11.355 -3.480 1.00 0.00 N ATOM 216 CA ASP A 17 1.369 12.146 -3.300 1.00 0.00 C ATOM 217 C ASP A 17 1.432 12.731 -1.893 1.00 0.00 C ATOM 218 O ASP A 17 1.225 13.926 -1.681 1.00 0.00 O ATOM 219 CB ASP A 17 1.429 13.270 -4.336 1.00 0.00 C ATOM 220 CG ASP A 17 2.823 13.846 -4.487 1.00 0.00 C ATOM 221 OD1 ASP A 17 3.372 14.341 -3.480 1.00 0.00 O ATOM 222 OD2 ASP A 17 3.365 13.803 -5.611 1.00 0.00 O ATOM 0 H ASP A 17 -0.708 11.862 -3.296 1.00 0.00 H new ATOM 0 HA ASP A 17 2.227 11.488 -3.439 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.090 12.890 -5.300 1.00 0.00 H new ATOM 0 HB3 ASP A 17 0.741 14.064 -4.046 1.00 0.00 H new ATOM 227 N PRO A 18 1.724 11.871 -0.906 1.00 0.00 N ATOM 228 CA PRO A 18 1.820 12.279 0.498 1.00 0.00 C ATOM 229 C PRO A 18 3.042 13.152 0.765 1.00 0.00 C ATOM 230 O PRO A 18 3.133 13.809 1.801 1.00 0.00 O ATOM 231 CB PRO A 18 1.938 10.950 1.247 1.00 0.00 C ATOM 232 CG PRO A 18 2.518 10.005 0.252 1.00 0.00 C ATOM 233 CD PRO A 18 1.982 10.432 -1.086 1.00 0.00 C ATOM 0 HA PRO A 18 0.966 12.883 0.806 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.579 11.045 2.123 1.00 0.00 H new ATOM 0 HB3 PRO A 18 0.965 10.606 1.599 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.607 10.043 0.266 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.232 8.977 0.477 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.702 10.249 -1.884 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.073 9.890 -1.346 1.00 0.00 H new ATOM 368 N ARG A 30 4.621 8.186 4.722 1.00 0.00 N ATOM 369 CA ARG A 30 3.814 7.395 3.801 1.00 0.00 C ATOM 370 C ARG A 30 4.521 7.235 2.458 1.00 0.00 C ATOM 371 O ARG A 30 5.487 7.940 2.165 1.00 0.00 O ATOM 372 CB ARG A 30 2.447 8.051 3.594 1.00 0.00 C ATOM 373 CG ARG A 30 1.586 8.071 4.846 1.00 0.00 C ATOM 374 CD ARG A 30 0.721 9.320 4.908 1.00 0.00 C ATOM 375 NE ARG A 30 1.522 10.541 4.916 1.00 0.00 N ATOM 376 CZ ARG A 30 1.001 11.762 4.887 1.00 0.00 C ATOM 377 NH1 ARG A 30 -0.314 11.925 4.850 1.00 0.00 N ATOM 378 NH2 ARG A 30 1.796 12.825 4.897 1.00 0.00 N ATOM 0 HA ARG A 30 3.673 6.407 4.238 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.593 9.074 3.247 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.914 7.520 2.805 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.950 7.186 4.866 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.224 8.025 5.728 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.045 9.336 4.053 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.101 9.287 5.804 1.00 0.00 H new ATOM 0 HE ARG A 30 2.538 10.451 4.945 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.929 11.111 4.844 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.711 12.864 4.828 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.808 12.704 4.927 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.394 13.762 4.875 1.00 0.00 H new ATOM 392 N LEU A 31 4.034 6.302 1.647 1.00 0.00 N ATOM 393 CA LEU A 31 4.620 6.048 0.335 1.00 0.00 C ATOM 394 C LEU A 31 3.755 6.643 -0.772 1.00 0.00 C ATOM 395 O LEU A 31 2.530 6.527 -0.746 1.00 0.00 O ATOM 396 CB LEU A 31 4.790 4.544 0.113 1.00 0.00 C ATOM 397 CG LEU A 31 5.752 3.830 1.062 1.00 0.00 C ATOM 398 CD1 LEU A 31 5.696 2.326 0.848 1.00 0.00 C ATOM 399 CD2 LEU A 31 7.171 4.345 0.870 1.00 0.00 C ATOM 0 H LEU A 31 3.236 5.709 1.874 1.00 0.00 H new ATOM 0 HA LEU A 31 5.599 6.526 0.303 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.811 4.072 0.197 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.134 4.385 -0.909 1.00 0.00 H new ATOM 0 HG LEU A 31 5.445 4.042 2.086 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.388 1.835 1.533 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.684 1.969 1.037 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.977 2.094 -0.179 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.842 3.825 1.554 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.488 4.164 -0.157 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.201 5.415 1.076 1.00 0.00 H new ATOM 411 N ALA A 32 4.401 7.278 -1.744 1.00 0.00 N ATOM 412 CA ALA A 32 3.692 7.887 -2.862 1.00 0.00 C ATOM 413 C ALA A 32 3.386 6.857 -3.944 1.00 0.00 C ATOM 414 O ALA A 32 4.291 6.357 -4.614 1.00 0.00 O ATOM 415 CB ALA A 32 4.504 9.037 -3.439 1.00 0.00 C ATOM 0 H ALA A 32 5.415 7.384 -1.780 1.00 0.00 H new ATOM 0 HA ALA A 32 2.745 8.277 -2.490 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.962 9.482 -4.273 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.666 9.790 -2.668 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.466 8.663 -3.789 1.00 0.00 H new ATOM 421 N LEU A 33 2.106 6.543 -4.110 1.00 0.00 N ATOM 422 CA LEU A 33 1.680 5.572 -5.112 1.00 0.00 C ATOM 423 C LEU A 33 1.147 6.272 -6.358 1.00 0.00 C ATOM 424 O LEU A 33 0.855 7.467 -6.333 1.00 0.00 O ATOM 425 CB LEU A 33 0.606 4.650 -4.532 1.00 0.00 C ATOM 426 CG LEU A 33 0.869 4.114 -3.124 1.00 0.00 C ATOM 427 CD1 LEU A 33 -0.383 3.463 -2.558 1.00 0.00 C ATOM 428 CD2 LEU A 33 2.026 3.125 -3.138 1.00 0.00 C ATOM 0 H LEU A 33 1.345 6.947 -3.564 1.00 0.00 H new ATOM 0 HA LEU A 33 2.547 4.976 -5.396 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.341 5.190 -4.522 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.482 3.801 -5.205 1.00 0.00 H new ATOM 0 HG LEU A 33 1.140 4.952 -2.482 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.177 3.088 -1.556 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.186 4.198 -2.512 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.685 2.636 -3.200 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.199 2.754 -2.128 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.783 2.290 -3.795 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.925 3.622 -3.501 1.00 0.00 H new ATOM 440 N ARG A 34 1.022 5.518 -7.445 1.00 0.00 N ATOM 441 CA ARG A 34 0.523 6.066 -8.701 1.00 0.00 C ATOM 442 C ARG A 34 -0.556 5.166 -9.296 1.00 0.00 C ATOM 443 O ARG A 34 -0.621 3.975 -8.994 1.00 0.00 O ATOM 444 CB ARG A 34 1.669 6.235 -9.700 1.00 0.00 C ATOM 445 CG ARG A 34 2.108 7.678 -9.886 1.00 0.00 C ATOM 446 CD ARG A 34 1.063 8.485 -10.641 1.00 0.00 C ATOM 447 NE ARG A 34 1.664 9.345 -11.656 1.00 0.00 N ATOM 448 CZ ARG A 34 2.129 8.898 -12.817 1.00 0.00 C ATOM 449 NH1 ARG A 34 2.062 7.606 -13.108 1.00 0.00 N ATOM 450 NH2 ARG A 34 2.662 9.743 -13.690 1.00 0.00 N ATOM 0 H ARG A 34 1.259 4.527 -7.482 1.00 0.00 H new ATOM 0 HA ARG A 34 0.084 7.042 -8.493 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.522 5.645 -9.364 1.00 0.00 H new ATOM 0 HB3 ARG A 34 1.361 5.831 -10.664 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.287 8.133 -8.912 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.053 7.705 -10.429 1.00 0.00 H new ATOM 0 HD2 ARG A 34 0.354 7.806 -11.115 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.498 9.096 -9.937 1.00 0.00 H new ATOM 0 HE ARG A 34 1.730 10.344 -11.463 1.00 0.00 H new ATOM 0 HH11 ARG A 34 1.653 6.953 -12.440 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.420 7.265 -14.000 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.715 10.738 -13.470 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.019 9.398 -14.581 1.00 0.00 H new ATOM 464 N ALA A 35 -1.401 5.745 -10.143 1.00 0.00 N ATOM 465 CA ALA A 35 -2.476 4.996 -10.782 1.00 0.00 C ATOM 466 C ALA A 35 -1.933 3.771 -11.510 1.00 0.00 C ATOM 467 O ALA A 35 -1.346 3.885 -12.585 1.00 0.00 O ATOM 468 CB ALA A 35 -3.242 5.889 -11.746 1.00 0.00 C ATOM 0 H ALA A 35 -1.362 6.731 -10.403 1.00 0.00 H new ATOM 0 HA ALA A 35 -3.158 4.652 -10.004 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -4.042 5.316 -12.216 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.670 6.730 -11.201 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.564 6.262 -12.514 1.00 0.00 H new ATOM 474 N GLY A 36 -2.134 2.598 -10.917 1.00 0.00 N ATOM 475 CA GLY A 36 -1.657 1.369 -11.524 1.00 0.00 C ATOM 476 C GLY A 36 -0.338 0.906 -10.938 1.00 0.00 C ATOM 477 O GLY A 36 0.463 0.269 -11.623 1.00 0.00 O ATOM 0 H GLY A 36 -2.618 2.477 -10.028 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.405 0.587 -11.390 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.541 1.519 -12.597 1.00 0.00 H new ATOM 481 N ASP A 37 -0.111 1.228 -9.670 1.00 0.00 N ATOM 482 CA ASP A 37 1.121 0.841 -8.992 1.00 0.00 C ATOM 483 C ASP A 37 0.897 -0.386 -8.115 1.00 0.00 C ATOM 484 O ASP A 37 0.345 -0.287 -7.019 1.00 0.00 O ATOM 485 CB ASP A 37 1.647 2.000 -8.144 1.00 0.00 C ATOM 486 CG ASP A 37 2.531 2.944 -8.937 1.00 0.00 C ATOM 487 OD1 ASP A 37 2.415 2.961 -10.180 1.00 0.00 O ATOM 488 OD2 ASP A 37 3.337 3.665 -8.314 1.00 0.00 O ATOM 0 H ASP A 37 -0.764 1.756 -9.090 1.00 0.00 H new ATOM 0 HA ASP A 37 1.861 0.591 -9.752 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.805 2.556 -7.732 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.210 1.602 -7.300 1.00 0.00 H new ATOM 493 N VAL A 38 1.328 -1.544 -8.605 1.00 0.00 N ATOM 494 CA VAL A 38 1.174 -2.792 -7.866 1.00 0.00 C ATOM 495 C VAL A 38 2.085 -2.822 -6.644 1.00 0.00 C ATOM 496 O VAL A 38 3.289 -3.053 -6.759 1.00 0.00 O ATOM 497 CB VAL A 38 1.483 -4.012 -8.753 1.00 0.00 C ATOM 498 CG1 VAL A 38 1.354 -5.300 -7.955 1.00 0.00 C ATOM 499 CG2 VAL A 38 0.565 -4.034 -9.966 1.00 0.00 C ATOM 0 H VAL A 38 1.787 -1.644 -9.511 1.00 0.00 H new ATOM 0 HA VAL A 38 0.134 -2.842 -7.543 1.00 0.00 H new ATOM 0 HB VAL A 38 2.512 -3.932 -9.104 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.576 -6.151 -8.599 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.056 -5.283 -7.121 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.338 -5.391 -7.572 1.00 0.00 H new ATOM 0 HG21 VAL A 38 0.797 -4.903 -10.582 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.472 -4.090 -9.636 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.712 -3.125 -10.550 1.00 0.00 H new ATOM 509 N VAL A 39 1.503 -2.589 -5.472 1.00 0.00 N ATOM 510 CA VAL A 39 2.262 -2.591 -4.227 1.00 0.00 C ATOM 511 C VAL A 39 1.890 -3.788 -3.359 1.00 0.00 C ATOM 512 O VAL A 39 0.746 -4.243 -3.369 1.00 0.00 O ATOM 513 CB VAL A 39 2.029 -1.297 -3.425 1.00 0.00 C ATOM 514 CG1 VAL A 39 0.561 -1.156 -3.053 1.00 0.00 C ATOM 515 CG2 VAL A 39 2.908 -1.275 -2.183 1.00 0.00 C ATOM 0 H VAL A 39 0.508 -2.396 -5.359 1.00 0.00 H new ATOM 0 HA VAL A 39 3.316 -2.656 -4.499 1.00 0.00 H new ATOM 0 HB VAL A 39 2.303 -0.448 -4.051 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.416 -0.236 -2.487 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.043 -1.123 -3.960 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.256 -2.008 -2.445 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.731 -0.354 -1.628 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.668 -2.131 -1.552 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.956 -1.325 -2.478 1.00 0.00 H new ATOM 525 N MET A 40 2.863 -4.292 -2.607 1.00 0.00 N ATOM 526 CA MET A 40 2.637 -5.436 -1.731 1.00 0.00 C ATOM 527 C MET A 40 2.512 -4.990 -0.277 1.00 0.00 C ATOM 528 O MET A 40 3.386 -4.302 0.249 1.00 0.00 O ATOM 529 CB MET A 40 3.777 -6.446 -1.871 1.00 0.00 C ATOM 530 CG MET A 40 3.687 -7.604 -0.890 1.00 0.00 C ATOM 531 SD MET A 40 4.403 -9.124 -1.542 1.00 0.00 S ATOM 532 CE MET A 40 2.923 -10.046 -1.954 1.00 0.00 C ATOM 0 H MET A 40 3.815 -3.927 -2.587 1.00 0.00 H new ATOM 0 HA MET A 40 1.702 -5.911 -2.029 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.779 -6.841 -2.887 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.727 -5.931 -1.727 1.00 0.00 H new ATOM 0 HG2 MET A 40 4.199 -7.333 0.034 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.642 -7.779 -0.636 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.794 -10.863 -1.244 1.00 0.00 H new ATOM 0 HE2 MET A 40 2.058 -9.385 -1.908 1.00 0.00 H new ATOM 0 HE3 MET A 40 3.016 -10.452 -2.961 1.00 0.00 H new ATOM 542 N VAL A 41 1.419 -5.387 0.367 1.00 0.00 N ATOM 543 CA VAL A 41 1.180 -5.029 1.760 1.00 0.00 C ATOM 544 C VAL A 41 1.198 -6.263 2.655 1.00 0.00 C ATOM 545 O VAL A 41 1.165 -7.395 2.171 1.00 0.00 O ATOM 546 CB VAL A 41 -0.168 -4.304 1.930 1.00 0.00 C ATOM 547 CG1 VAL A 41 -0.159 -2.979 1.184 1.00 0.00 C ATOM 548 CG2 VAL A 41 -1.311 -5.187 1.453 1.00 0.00 C ATOM 0 H VAL A 41 0.685 -5.957 -0.054 1.00 0.00 H new ATOM 0 HA VAL A 41 1.985 -4.357 2.057 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.318 -4.096 2.989 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.120 -2.481 1.315 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.635 -2.345 1.578 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.014 -3.160 0.123 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.256 -4.659 1.580 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.169 -5.428 0.400 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.328 -6.107 2.037 1.00 0.00 H new ATOM 558 N TYR A 42 1.250 -6.038 3.963 1.00 0.00 N ATOM 559 CA TYR A 42 1.274 -7.131 4.927 1.00 0.00 C ATOM 560 C TYR A 42 0.393 -6.815 6.132 1.00 0.00 C ATOM 561 O TYR A 42 0.270 -5.661 6.539 1.00 0.00 O ATOM 562 CB TYR A 42 2.707 -7.403 5.386 1.00 0.00 C ATOM 563 CG TYR A 42 3.655 -7.728 4.254 1.00 0.00 C ATOM 564 CD1 TYR A 42 3.830 -9.037 3.822 1.00 0.00 C ATOM 565 CD2 TYR A 42 4.376 -6.726 3.616 1.00 0.00 C ATOM 566 CE1 TYR A 42 4.695 -9.339 2.789 1.00 0.00 C ATOM 567 CE2 TYR A 42 5.242 -7.018 2.580 1.00 0.00 C ATOM 568 CZ TYR A 42 5.399 -8.326 2.170 1.00 0.00 C ATOM 569 OH TYR A 42 6.262 -8.621 1.140 1.00 0.00 O ATOM 0 H TYR A 42 1.276 -5.108 4.380 1.00 0.00 H new ATOM 0 HA TYR A 42 0.881 -8.022 4.437 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.080 -6.530 5.921 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.702 -8.232 6.093 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.280 -9.832 4.303 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.257 -5.701 3.936 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.820 -10.362 2.467 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.793 -6.227 2.094 1.00 0.00 H new ATOM 0 HH TYR A 42 5.748 -8.811 0.327 1.00 0.00 H new ATOM 579 N GLY A 43 -0.217 -7.851 6.699 1.00 0.00 N ATOM 580 CA GLY A 43 -1.079 -7.665 7.852 1.00 0.00 C ATOM 581 C GLY A 43 -2.187 -6.664 7.591 1.00 0.00 C ATOM 582 O GLY A 43 -2.294 -6.092 6.506 1.00 0.00 O ATOM 0 H GLY A 43 -0.130 -8.816 6.381 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.517 -8.623 8.133 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.481 -7.328 8.699 1.00 0.00 H new ATOM 586 N PRO A 44 -3.039 -6.442 8.604 1.00 0.00 N ATOM 587 CA PRO A 44 -4.161 -5.503 8.503 1.00 0.00 C ATOM 588 C PRO A 44 -3.698 -4.052 8.443 1.00 0.00 C ATOM 589 O PRO A 44 -2.505 -3.775 8.324 1.00 0.00 O ATOM 590 CB PRO A 44 -4.954 -5.760 9.786 1.00 0.00 C ATOM 591 CG PRO A 44 -3.954 -6.302 10.748 1.00 0.00 C ATOM 592 CD PRO A 44 -2.972 -7.089 9.925 1.00 0.00 C ATOM 0 HA PRO A 44 -4.739 -5.654 7.591 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.408 -4.843 10.161 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.764 -6.469 9.615 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.455 -5.497 11.287 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.434 -6.935 11.494 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.967 -7.042 10.345 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.246 -8.143 9.871 1.00 0.00 H new ATOM 600 N MET A 45 -4.651 -3.128 8.528 1.00 0.00 N ATOM 601 CA MET A 45 -4.340 -1.704 8.485 1.00 0.00 C ATOM 602 C MET A 45 -4.340 -1.105 9.888 1.00 0.00 C ATOM 603 O MET A 45 -4.639 -1.792 10.866 1.00 0.00 O ATOM 604 CB MET A 45 -5.349 -0.966 7.603 1.00 0.00 C ATOM 605 CG MET A 45 -6.776 -1.036 8.123 1.00 0.00 C ATOM 606 SD MET A 45 -7.750 -2.314 7.307 1.00 0.00 S ATOM 607 CE MET A 45 -8.253 -1.458 5.816 1.00 0.00 C ATOM 0 H MET A 45 -5.644 -3.340 8.627 1.00 0.00 H new ATOM 0 HA MET A 45 -3.343 -1.588 8.059 1.00 0.00 H new ATOM 0 HB2 MET A 45 -5.052 0.079 7.521 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.316 -1.386 6.598 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.759 -1.227 9.196 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.259 -0.069 7.979 1.00 0.00 H new ATOM 0 HE1 MET A 45 -8.789 -2.147 5.164 1.00 0.00 H new ATOM 0 HE2 MET A 45 -8.905 -0.624 6.077 1.00 0.00 H new ATOM 0 HE3 MET A 45 -7.371 -1.081 5.298 1.00 0.00 H new ATOM 617 N ASP A 46 -4.004 0.176 9.980 1.00 0.00 N ATOM 618 CA ASP A 46 -3.967 0.867 11.263 1.00 0.00 C ATOM 619 C ASP A 46 -5.329 1.467 11.598 1.00 0.00 C ATOM 620 O ASP A 46 -6.269 1.377 10.808 1.00 0.00 O ATOM 621 CB ASP A 46 -2.903 1.966 11.244 1.00 0.00 C ATOM 622 CG ASP A 46 -1.520 1.440 11.574 1.00 0.00 C ATOM 623 OD1 ASP A 46 -1.395 0.226 11.839 1.00 0.00 O ATOM 624 OD2 ASP A 46 -0.563 2.241 11.565 1.00 0.00 O ATOM 0 H ASP A 46 -3.753 0.758 9.181 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.712 0.138 12.032 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.885 2.433 10.259 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.174 2.742 11.960 1.00 0.00 H new ATOM 629 N ASP A 47 -5.429 2.076 12.774 1.00 0.00 N ATOM 630 CA ASP A 47 -6.676 2.690 13.214 1.00 0.00 C ATOM 631 C ASP A 47 -7.133 3.760 12.226 1.00 0.00 C ATOM 632 O ASP A 47 -8.331 3.965 12.031 1.00 0.00 O ATOM 633 CB ASP A 47 -6.506 3.303 14.605 1.00 0.00 C ATOM 634 CG ASP A 47 -6.565 2.263 15.706 1.00 0.00 C ATOM 635 OD1 ASP A 47 -6.990 1.124 15.424 1.00 0.00 O ATOM 636 OD2 ASP A 47 -6.187 2.589 16.852 1.00 0.00 O ATOM 0 H ASP A 47 -4.661 2.158 13.440 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.438 1.912 13.259 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.551 3.826 14.654 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.286 4.047 14.769 1.00 0.00 H new ATOM 641 N GLN A 48 -6.171 4.437 11.608 1.00 0.00 N ATOM 642 CA GLN A 48 -6.476 5.486 10.642 1.00 0.00 C ATOM 643 C GLN A 48 -6.931 4.889 9.315 1.00 0.00 C ATOM 644 O GLN A 48 -7.664 5.523 8.557 1.00 0.00 O ATOM 645 CB GLN A 48 -5.251 6.376 10.421 1.00 0.00 C ATOM 646 CG GLN A 48 -5.020 7.381 11.538 1.00 0.00 C ATOM 647 CD GLN A 48 -4.146 6.831 12.647 1.00 0.00 C ATOM 648 OE1 GLN A 48 -3.483 5.807 12.481 1.00 0.00 O ATOM 649 NE2 GLN A 48 -4.142 7.509 13.789 1.00 0.00 N ATOM 0 H GLN A 48 -5.175 4.278 11.759 1.00 0.00 H new ATOM 0 HA GLN A 48 -7.289 6.091 11.045 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -4.367 5.746 10.322 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -5.367 6.912 9.479 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -4.556 8.277 11.125 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -5.981 7.683 11.954 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -4.707 8.353 13.883 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -3.574 7.186 14.572 1.00 0.00 H new ATOM 658 N GLY A 49 -6.492 3.664 9.041 1.00 0.00 N ATOM 659 CA GLY A 49 -6.865 3.002 7.805 1.00 0.00 C ATOM 660 C GLY A 49 -5.723 2.947 6.809 1.00 0.00 C ATOM 661 O GLY A 49 -5.919 3.178 5.616 1.00 0.00 O ATOM 0 H GLY A 49 -5.885 3.119 9.653 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.199 1.988 8.026 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.709 3.526 7.356 1.00 0.00 H new ATOM 665 N PHE A 50 -4.526 2.642 7.300 1.00 0.00 N ATOM 666 CA PHE A 50 -3.348 2.561 6.445 1.00 0.00 C ATOM 667 C PHE A 50 -2.720 1.172 6.516 1.00 0.00 C ATOM 668 O PHE A 50 -2.650 0.564 7.584 1.00 0.00 O ATOM 669 CB PHE A 50 -2.320 3.619 6.855 1.00 0.00 C ATOM 670 CG PHE A 50 -2.620 4.987 6.312 1.00 0.00 C ATOM 671 CD1 PHE A 50 -3.526 5.817 6.952 1.00 0.00 C ATOM 672 CD2 PHE A 50 -1.996 5.442 5.162 1.00 0.00 C ATOM 673 CE1 PHE A 50 -3.804 7.077 6.456 1.00 0.00 C ATOM 674 CE2 PHE A 50 -2.270 6.701 4.661 1.00 0.00 C ATOM 675 CZ PHE A 50 -3.175 7.519 5.308 1.00 0.00 C ATOM 0 H PHE A 50 -4.347 2.447 8.285 1.00 0.00 H new ATOM 0 HA PHE A 50 -3.661 2.748 5.418 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -2.277 3.670 7.943 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -1.333 3.308 6.511 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -4.021 5.476 7.849 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.288 4.806 4.651 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.512 7.715 6.965 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.776 7.045 3.764 1.00 0.00 H new ATOM 0 HZ PHE A 50 -3.391 8.502 4.917 1.00 0.00 H new ATOM 685 N TYR A 51 -2.266 0.676 5.370 1.00 0.00 N ATOM 686 CA TYR A 51 -1.646 -0.642 5.300 1.00 0.00 C ATOM 687 C TYR A 51 -0.125 -0.532 5.329 1.00 0.00 C ATOM 688 O TYR A 51 0.435 0.542 5.108 1.00 0.00 O ATOM 689 CB TYR A 51 -2.092 -1.371 4.031 1.00 0.00 C ATOM 690 CG TYR A 51 -3.428 -2.066 4.170 1.00 0.00 C ATOM 691 CD1 TYR A 51 -3.657 -2.975 5.196 1.00 0.00 C ATOM 692 CD2 TYR A 51 -4.460 -1.815 3.275 1.00 0.00 C ATOM 693 CE1 TYR A 51 -4.876 -3.613 5.326 1.00 0.00 C ATOM 694 CE2 TYR A 51 -5.682 -2.447 3.398 1.00 0.00 C ATOM 695 CZ TYR A 51 -5.885 -3.345 4.425 1.00 0.00 C ATOM 696 OH TYR A 51 -7.101 -3.978 4.551 1.00 0.00 O ATOM 0 H TYR A 51 -2.316 1.167 4.477 1.00 0.00 H new ATOM 0 HA TYR A 51 -1.967 -1.213 6.171 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.148 -0.655 3.211 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.335 -2.107 3.760 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -2.869 -3.186 5.904 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.304 -1.113 2.469 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.037 -4.317 6.129 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.474 -2.239 2.694 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.344 -4.033 5.499 1.00 0.00 H new ATOM 706 N TYR A 52 0.538 -1.650 5.602 1.00 0.00 N ATOM 707 CA TYR A 52 1.994 -1.680 5.662 1.00 0.00 C ATOM 708 C TYR A 52 2.574 -2.407 4.452 1.00 0.00 C ATOM 709 O TYR A 52 2.593 -3.636 4.402 1.00 0.00 O ATOM 710 CB TYR A 52 2.459 -2.361 6.950 1.00 0.00 C ATOM 711 CG TYR A 52 3.956 -2.317 7.152 1.00 0.00 C ATOM 712 CD1 TYR A 52 4.638 -1.107 7.187 1.00 0.00 C ATOM 713 CD2 TYR A 52 4.690 -3.487 7.309 1.00 0.00 C ATOM 714 CE1 TYR A 52 6.006 -1.063 7.370 1.00 0.00 C ATOM 715 CE2 TYR A 52 6.059 -3.452 7.494 1.00 0.00 C ATOM 716 CZ TYR A 52 6.712 -2.238 7.524 1.00 0.00 C ATOM 717 OH TYR A 52 8.075 -2.198 7.708 1.00 0.00 O ATOM 0 H TYR A 52 0.090 -2.548 5.785 1.00 0.00 H new ATOM 0 HA TYR A 52 2.354 -0.651 5.653 1.00 0.00 H new ATOM 0 HB2 TYR A 52 1.972 -1.883 7.800 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.133 -3.401 6.939 1.00 0.00 H new ATOM 0 HD1 TYR A 52 4.089 -0.185 7.069 1.00 0.00 H new ATOM 0 HD2 TYR A 52 4.182 -4.440 7.286 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.520 -0.114 7.392 1.00 0.00 H new ATOM 0 HE2 TYR A 52 6.614 -4.370 7.614 1.00 0.00 H new ATOM 0 HH TYR A 52 8.419 -3.111 7.801 1.00 0.00 H new ATOM 727 N GLY A 53 3.047 -1.637 3.477 1.00 0.00 N ATOM 728 CA GLY A 53 3.622 -2.223 2.281 1.00 0.00 C ATOM 729 C GLY A 53 4.820 -1.446 1.772 1.00 0.00 C ATOM 730 O GLY A 53 5.290 -0.518 2.430 1.00 0.00 O ATOM 0 H GLY A 53 3.042 -0.617 3.494 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.922 -3.250 2.491 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.863 -2.266 1.500 1.00 0.00 H new ATOM 734 N GLU A 54 5.314 -1.825 0.598 1.00 0.00 N ATOM 735 CA GLU A 54 6.467 -1.158 0.003 1.00 0.00 C ATOM 736 C GLU A 54 6.386 -1.187 -1.520 1.00 0.00 C ATOM 737 O GLU A 54 6.017 -2.201 -2.115 1.00 0.00 O ATOM 738 CB GLU A 54 7.764 -1.821 0.469 1.00 0.00 C ATOM 739 CG GLU A 54 8.058 -3.139 -0.228 1.00 0.00 C ATOM 740 CD GLU A 54 9.311 -3.811 0.300 1.00 0.00 C ATOM 741 OE1 GLU A 54 10.230 -3.090 0.740 1.00 0.00 O ATOM 742 OE2 GLU A 54 9.373 -5.058 0.272 1.00 0.00 O ATOM 0 H GLU A 54 4.935 -2.590 0.040 1.00 0.00 H new ATOM 0 HA GLU A 54 6.462 -0.118 0.330 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.594 -1.136 0.298 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.709 -1.992 1.544 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.209 -3.810 -0.101 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.168 -2.963 -1.298 1.00 0.00 H new ATOM 749 N LEU A 55 6.732 -0.067 -2.146 1.00 0.00 N ATOM 750 CA LEU A 55 6.699 0.037 -3.601 1.00 0.00 C ATOM 751 C LEU A 55 7.984 0.665 -4.131 1.00 0.00 C ATOM 752 O LEU A 55 8.198 1.870 -4.001 1.00 0.00 O ATOM 753 CB LEU A 55 5.492 0.866 -4.045 1.00 0.00 C ATOM 754 CG LEU A 55 5.378 1.136 -5.545 1.00 0.00 C ATOM 755 CD1 LEU A 55 4.590 0.029 -6.229 1.00 0.00 C ATOM 756 CD2 LEU A 55 4.729 2.489 -5.796 1.00 0.00 C ATOM 0 H LEU A 55 7.038 0.781 -1.669 1.00 0.00 H new ATOM 0 HA LEU A 55 6.612 -0.969 -4.011 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.586 0.355 -3.718 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.523 1.824 -3.525 1.00 0.00 H new ATOM 0 HG LEU A 55 6.382 1.153 -5.968 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.519 0.239 -7.296 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.097 -0.924 -6.079 1.00 0.00 H new ATOM 0 HD13 LEU A 55 3.588 -0.022 -5.802 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.656 2.664 -6.869 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.731 2.501 -5.358 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.334 3.273 -5.341 1.00 0.00 H new ATOM 768 N GLY A 56 8.835 -0.160 -4.732 1.00 0.00 N ATOM 769 CA GLY A 56 10.088 0.333 -5.275 1.00 0.00 C ATOM 770 C GLY A 56 11.239 0.189 -4.300 1.00 0.00 C ATOM 771 O GLY A 56 12.218 0.931 -4.371 1.00 0.00 O ATOM 0 H GLY A 56 8.680 -1.161 -4.853 1.00 0.00 H new ATOM 0 HA2 GLY A 56 10.322 -0.210 -6.191 1.00 0.00 H new ATOM 0 HA3 GLY A 56 9.975 1.383 -5.546 1.00 0.00 H new ATOM 775 N GLY A 57 11.122 -0.768 -3.384 1.00 0.00 N ATOM 776 CA GLY A 57 12.167 -0.987 -2.402 1.00 0.00 C ATOM 777 C GLY A 57 12.082 -0.019 -1.239 1.00 0.00 C ATOM 778 O GLY A 57 13.060 0.184 -0.518 1.00 0.00 O ATOM 0 H GLY A 57 10.322 -1.395 -3.305 1.00 0.00 H new ATOM 0 HA2 GLY A 57 12.100 -2.008 -2.026 1.00 0.00 H new ATOM 0 HA3 GLY A 57 13.140 -0.887 -2.883 1.00 0.00 H new ATOM 782 N HIS A 58 10.911 0.582 -1.055 1.00 0.00 N ATOM 783 CA HIS A 58 10.702 1.535 0.029 1.00 0.00 C ATOM 784 C HIS A 58 9.443 1.193 0.819 1.00 0.00 C ATOM 785 O HIS A 58 8.335 1.228 0.285 1.00 0.00 O ATOM 786 CB HIS A 58 10.600 2.956 -0.526 1.00 0.00 C ATOM 787 CG HIS A 58 11.770 3.355 -1.372 1.00 0.00 C ATOM 788 ND1 HIS A 58 13.031 3.572 -0.858 1.00 0.00 N ATOM 789 CD2 HIS A 58 11.865 3.574 -2.704 1.00 0.00 C ATOM 790 CE1 HIS A 58 13.851 3.909 -1.838 1.00 0.00 C ATOM 791 NE2 HIS A 58 13.168 3.917 -2.968 1.00 0.00 N ATOM 0 H HIS A 58 10.092 0.426 -1.643 1.00 0.00 H new ATOM 0 HA HIS A 58 11.558 1.476 0.701 1.00 0.00 H new ATOM 0 HB2 HIS A 58 9.689 3.041 -1.118 1.00 0.00 H new ATOM 0 HB3 HIS A 58 10.508 3.656 0.305 1.00 0.00 H new ATOM 0 HD2 HIS A 58 11.065 3.494 -3.425 1.00 0.00 H new ATOM 0 HE1 HIS A 58 14.901 4.139 -1.733 1.00 0.00 H new ATOM 0 HE2 HIS A 58 13.547 4.142 -3.888 1.00 0.00 H new ATOM 799 N ARG A 59 9.622 0.861 2.093 1.00 0.00 N ATOM 800 CA ARG A 59 8.500 0.510 2.956 1.00 0.00 C ATOM 801 C ARG A 59 7.842 1.762 3.529 1.00 0.00 C ATOM 802 O ARG A 59 8.441 2.836 3.548 1.00 0.00 O ATOM 803 CB ARG A 59 8.969 -0.399 4.094 1.00 0.00 C ATOM 804 CG ARG A 59 9.276 -1.820 3.652 1.00 0.00 C ATOM 805 CD ARG A 59 10.322 -2.468 4.546 1.00 0.00 C ATOM 806 NE ARG A 59 11.681 -2.185 4.093 1.00 0.00 N ATOM 807 CZ ARG A 59 12.754 -2.308 4.866 1.00 0.00 C ATOM 808 NH1 ARG A 59 12.626 -2.708 6.124 1.00 0.00 N ATOM 809 NH2 ARG A 59 13.958 -2.032 4.381 1.00 0.00 N ATOM 0 H ARG A 59 10.533 0.828 2.551 1.00 0.00 H new ATOM 0 HA ARG A 59 7.764 -0.023 2.354 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.862 0.032 4.548 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.200 -0.426 4.866 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.362 -2.413 3.671 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.631 -1.813 2.621 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.198 -2.109 5.568 1.00 0.00 H new ATOM 0 HD3 ARG A 59 10.164 -3.546 4.566 1.00 0.00 H new ATOM 0 HE ARG A 59 11.814 -1.876 3.130 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.702 -2.922 6.500 1.00 0.00 H new ATOM 0 HH12 ARG A 59 13.451 -2.802 6.716 1.00 0.00 H new ATOM 0 HH21 ARG A 59 14.060 -1.725 3.414 1.00 0.00 H new ATOM 0 HH22 ARG A 59 14.781 -2.127 4.976 1.00 0.00 H new ATOM 823 N GLY A 60 6.605 1.614 3.994 1.00 0.00 N ATOM 824 CA GLY A 60 5.886 2.741 4.560 1.00 0.00 C ATOM 825 C GLY A 60 4.387 2.518 4.587 1.00 0.00 C ATOM 826 O GLY A 60 3.880 1.586 3.961 1.00 0.00 O ATOM 0 H GLY A 60 6.088 0.735 3.989 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.242 2.922 5.574 1.00 0.00 H new ATOM 0 HA3 GLY A 60 6.107 3.637 3.980 1.00 0.00 H new ATOM 830 N LEU A 61 3.677 3.372 5.314 1.00 0.00 N ATOM 831 CA LEU A 61 2.226 3.263 5.422 1.00 0.00 C ATOM 832 C LEU A 61 1.549 3.703 4.127 1.00 0.00 C ATOM 833 O LEU A 61 1.840 4.774 3.595 1.00 0.00 O ATOM 834 CB LEU A 61 1.717 4.110 6.590 1.00 0.00 C ATOM 835 CG LEU A 61 1.894 3.506 7.983 1.00 0.00 C ATOM 836 CD1 LEU A 61 1.465 4.499 9.053 1.00 0.00 C ATOM 837 CD2 LEU A 61 1.106 2.211 8.108 1.00 0.00 C ATOM 0 H LEU A 61 4.082 4.148 5.838 1.00 0.00 H new ATOM 0 HA LEU A 61 1.977 2.217 5.604 1.00 0.00 H new ATOM 0 HB2 LEU A 61 2.229 5.072 6.565 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.657 4.309 6.434 1.00 0.00 H new ATOM 0 HG LEU A 61 2.950 3.279 8.128 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.598 4.052 10.038 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.074 5.400 8.978 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.416 4.757 8.910 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.244 1.796 9.106 1.00 0.00 H new ATOM 0 HD22 LEU A 61 0.048 2.412 7.942 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.461 1.496 7.365 1.00 0.00 H new ATOM 849 N VAL A 62 0.643 2.869 3.627 1.00 0.00 N ATOM 850 CA VAL A 62 -0.078 3.172 2.397 1.00 0.00 C ATOM 851 C VAL A 62 -1.572 3.325 2.659 1.00 0.00 C ATOM 852 O VAL A 62 -2.114 2.799 3.631 1.00 0.00 O ATOM 853 CB VAL A 62 0.136 2.077 1.335 1.00 0.00 C ATOM 854 CG1 VAL A 62 1.499 2.229 0.678 1.00 0.00 C ATOM 855 CG2 VAL A 62 -0.013 0.696 1.958 1.00 0.00 C ATOM 0 H VAL A 62 0.391 1.978 4.055 1.00 0.00 H new ATOM 0 HA VAL A 62 0.321 4.114 2.021 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.627 2.188 0.564 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.632 1.447 -0.069 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.564 3.205 0.197 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.279 2.144 1.435 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.141 -0.066 1.194 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.727 0.572 2.749 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -1.014 0.592 2.377 1.00 0.00 H new ATOM 865 N PRO A 63 -2.256 4.062 1.771 1.00 0.00 N ATOM 866 CA PRO A 63 -3.698 4.301 1.885 1.00 0.00 C ATOM 867 C PRO A 63 -4.517 3.042 1.618 1.00 0.00 C ATOM 868 O PRO A 63 -4.351 2.390 0.588 1.00 0.00 O ATOM 869 CB PRO A 63 -3.969 5.353 0.807 1.00 0.00 C ATOM 870 CG PRO A 63 -2.882 5.161 -0.193 1.00 0.00 C ATOM 871 CD PRO A 63 -1.675 4.719 0.588 1.00 0.00 C ATOM 0 HA PRO A 63 -3.981 4.617 2.889 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -4.951 5.213 0.356 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -3.950 6.360 1.223 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.162 4.413 -0.935 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -2.680 6.086 -0.733 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -1.053 4.033 0.013 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -1.045 5.564 0.866 1.00 0.00 H new ATOM 879 N ALA A 64 -5.401 2.708 2.552 1.00 0.00 N ATOM 880 CA ALA A 64 -6.247 1.529 2.417 1.00 0.00 C ATOM 881 C ALA A 64 -7.551 1.868 1.703 1.00 0.00 C ATOM 882 O ALA A 64 -8.482 1.063 1.673 1.00 0.00 O ATOM 883 CB ALA A 64 -6.532 0.924 3.783 1.00 0.00 C ATOM 0 H ALA A 64 -5.550 3.238 3.411 1.00 0.00 H new ATOM 0 HA ALA A 64 -5.712 0.796 1.813 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -7.165 0.044 3.666 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -5.593 0.636 4.256 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -7.042 1.658 4.407 1.00 0.00 H new ATOM 889 N HIS A 65 -7.612 3.066 1.130 1.00 0.00 N ATOM 890 CA HIS A 65 -8.804 3.512 0.417 1.00 0.00 C ATOM 891 C HIS A 65 -8.501 3.732 -1.062 1.00 0.00 C ATOM 892 O HIS A 65 -9.382 3.601 -1.913 1.00 0.00 O ATOM 893 CB HIS A 65 -9.342 4.803 1.036 1.00 0.00 C ATOM 894 CG HIS A 65 -8.328 5.904 1.101 1.00 0.00 C ATOM 895 ND1 HIS A 65 -7.296 5.924 2.015 1.00 0.00 N ATOM 896 CD2 HIS A 65 -8.192 7.026 0.356 1.00 0.00 C ATOM 897 CE1 HIS A 65 -6.569 7.012 1.831 1.00 0.00 C ATOM 898 NE2 HIS A 65 -7.091 7.697 0.830 1.00 0.00 N ATOM 0 H HIS A 65 -6.851 3.745 1.145 1.00 0.00 H new ATOM 0 HA HIS A 65 -9.562 2.733 0.504 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -10.200 5.144 0.457 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -9.701 4.591 2.043 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -8.830 7.336 -0.459 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.696 7.293 2.402 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.734 8.581 0.467 1.00 0.00 H new ATOM 906 N LEU A 66 -7.251 4.066 -1.362 1.00 0.00 N ATOM 907 CA LEU A 66 -6.832 4.304 -2.739 1.00 0.00 C ATOM 908 C LEU A 66 -6.528 2.990 -3.451 1.00 0.00 C ATOM 909 O LEU A 66 -6.795 2.842 -4.644 1.00 0.00 O ATOM 910 CB LEU A 66 -5.600 5.210 -2.768 1.00 0.00 C ATOM 911 CG LEU A 66 -5.776 6.603 -2.163 1.00 0.00 C ATOM 912 CD1 LEU A 66 -4.446 7.340 -2.123 1.00 0.00 C ATOM 913 CD2 LEU A 66 -6.806 7.400 -2.950 1.00 0.00 C ATOM 0 H LEU A 66 -6.510 4.178 -0.670 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.651 4.798 -3.262 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.791 4.706 -2.239 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.282 5.324 -3.804 1.00 0.00 H new ATOM 0 HG LEU A 66 -6.137 6.491 -1.140 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.591 8.329 -1.689 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.737 6.778 -1.515 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -4.056 7.441 -3.136 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -6.918 8.389 -2.505 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -6.475 7.502 -3.983 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.764 6.880 -2.926 1.00 0.00 H new ATOM 925 N LEU A 67 -5.971 2.038 -2.711 1.00 0.00 N ATOM 926 CA LEU A 67 -5.633 0.734 -3.271 1.00 0.00 C ATOM 927 C LEU A 67 -6.883 0.011 -3.761 1.00 0.00 C ATOM 928 O LEU A 67 -8.005 0.409 -3.449 1.00 0.00 O ATOM 929 CB LEU A 67 -4.912 -0.120 -2.226 1.00 0.00 C ATOM 930 CG LEU A 67 -3.514 0.350 -1.822 1.00 0.00 C ATOM 931 CD1 LEU A 67 -2.883 -0.629 -0.845 1.00 0.00 C ATOM 932 CD2 LEU A 67 -2.634 0.522 -3.052 1.00 0.00 C ATOM 0 H LEU A 67 -5.744 2.144 -1.722 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.971 0.892 -4.122 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -5.532 -0.162 -1.330 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.835 -1.138 -2.609 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.605 1.317 -1.327 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.889 -0.278 -0.569 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.503 -0.702 0.048 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.804 -1.610 -1.313 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.643 0.857 -2.746 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.550 -0.430 -3.575 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.078 1.263 -3.717 1.00 0.00 H new ATOM 944 N ASP A 68 -6.681 -1.055 -4.528 1.00 0.00 N ATOM 945 CA ASP A 68 -7.792 -1.837 -5.058 1.00 0.00 C ATOM 946 C ASP A 68 -7.480 -3.329 -5.007 1.00 0.00 C ATOM 947 O ASP A 68 -6.367 -3.752 -5.321 1.00 0.00 O ATOM 948 CB ASP A 68 -8.098 -1.416 -6.497 1.00 0.00 C ATOM 949 CG ASP A 68 -9.509 -1.779 -6.918 1.00 0.00 C ATOM 950 OD1 ASP A 68 -9.842 -2.982 -6.902 1.00 0.00 O ATOM 951 OD2 ASP A 68 -10.280 -0.859 -7.265 1.00 0.00 O ATOM 0 H ASP A 68 -5.758 -1.397 -4.796 1.00 0.00 H new ATOM 0 HA ASP A 68 -8.667 -1.646 -4.437 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.958 -0.339 -6.595 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.387 -1.893 -7.171 1.00 0.00 H new ATOM 956 N HIS A 69 -8.470 -4.122 -4.609 1.00 0.00 N ATOM 957 CA HIS A 69 -8.301 -5.568 -4.516 1.00 0.00 C ATOM 958 C HIS A 69 -8.408 -6.217 -5.892 1.00 0.00 C ATOM 959 O HIS A 69 -9.503 -6.376 -6.431 1.00 0.00 O ATOM 960 CB HIS A 69 -9.348 -6.165 -3.575 1.00 0.00 C ATOM 961 CG HIS A 69 -9.320 -5.578 -2.198 1.00 0.00 C ATOM 962 ND1 HIS A 69 -8.802 -6.242 -1.106 1.00 0.00 N ATOM 963 CD2 HIS A 69 -9.749 -4.379 -1.737 1.00 0.00 C ATOM 964 CE1 HIS A 69 -8.915 -5.479 -0.034 1.00 0.00 C ATOM 965 NE2 HIS A 69 -9.486 -4.342 -0.390 1.00 0.00 N ATOM 0 H HIS A 69 -9.397 -3.788 -4.346 1.00 0.00 H new ATOM 0 HA HIS A 69 -7.307 -5.768 -4.116 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -10.338 -6.015 -4.005 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -9.190 -7.241 -3.505 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -10.212 -3.597 -2.321 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -8.595 -5.740 0.964 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -9.697 -3.563 0.234 1.00 0.00 H new ATOM 973 N MET A 70 -7.263 -6.588 -6.456 1.00 0.00 N ATOM 974 CA MET A 70 -7.229 -7.220 -7.770 1.00 0.00 C ATOM 975 C MET A 70 -8.121 -8.458 -7.802 1.00 0.00 C ATOM 976 O MET A 70 -8.556 -8.947 -6.760 1.00 0.00 O ATOM 977 CB MET A 70 -5.794 -7.602 -8.139 1.00 0.00 C ATOM 978 CG MET A 70 -5.036 -6.496 -8.856 1.00 0.00 C ATOM 979 SD MET A 70 -3.696 -7.126 -9.884 1.00 0.00 S ATOM 980 CE MET A 70 -2.291 -6.869 -8.803 1.00 0.00 C ATOM 0 H MET A 70 -6.348 -6.462 -6.024 1.00 0.00 H new ATOM 0 HA MET A 70 -7.606 -6.503 -8.500 1.00 0.00 H new ATOM 0 HB2 MET A 70 -5.254 -7.872 -7.232 1.00 0.00 H new ATOM 0 HB3 MET A 70 -5.814 -8.488 -8.774 1.00 0.00 H new ATOM 0 HG2 MET A 70 -5.730 -5.929 -9.477 1.00 0.00 H new ATOM 0 HG3 MET A 70 -4.629 -5.803 -8.119 1.00 0.00 H new ATOM 0 HE1 MET A 70 -1.530 -6.290 -9.327 1.00 0.00 H new ATOM 0 HE2 MET A 70 -2.611 -6.327 -7.913 1.00 0.00 H new ATOM 0 HE3 MET A 70 -1.876 -7.833 -8.511 1.00 0.00 H new