USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 394 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 MET CE :methyl -131:sc= -1.3 (180deg=-6.45!) USER MOD Set 1.2: A 69 HIS : no HD1:sc= -0.265 K(o=-1.6,f=-2.9) USER MOD Set 2.1: A 45 MET CE :methyl 176:sc= -1.53 (180deg=-1.68) USER MOD Set 2.2: A 51 TYR OH : rot 40:sc= 0.0345 USER MOD Single : A 8 LYS NZ :NH3+ -167:sc= -0.0504 (180deg=-0.393) USER MOD Single : A 16 TYR OH : rot 120:sc= -0.252 USER MOD Single : A 40 MET CE :methyl -117:sc= -0.102 (180deg=-2.1!) USER MOD Single : A 42 TYR OH : rot 78:sc= 0.772 USER MOD Single : A 48 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.28) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 HIS : no HD1:sc= -0.0836 X(o=-0.084,f=-0.0032) USER MOD Single : A 65 HIS : no HD1:sc= -1.57 K(o=-1.6,f=-2.2) USER MOD Single : A 70 MET CE :methyl 160:sc= -6.25! (180deg=-7.21!) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -0.248 -9.436 0.537 1.00 0.00 N ATOM 67 CA LYS A 8 -1.282 -9.186 -0.460 1.00 0.00 C ATOM 68 C LYS A 8 -0.782 -8.226 -1.535 1.00 0.00 C ATOM 69 O LYS A 8 0.176 -7.484 -1.319 1.00 0.00 O ATOM 70 CB LYS A 8 -2.535 -8.614 0.206 1.00 0.00 C ATOM 71 CG LYS A 8 -3.830 -9.040 -0.464 1.00 0.00 C ATOM 72 CD LYS A 8 -4.960 -8.071 -0.162 1.00 0.00 C ATOM 73 CE LYS A 8 -5.309 -8.067 1.319 1.00 0.00 C ATOM 74 NZ LYS A 8 -5.662 -9.428 1.809 1.00 0.00 N ATOM 0 HA LYS A 8 -1.531 -10.136 -0.933 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.556 -8.927 1.250 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.474 -7.526 0.201 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.680 -9.101 -1.542 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.105 -10.038 -0.124 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.672 -7.066 -0.472 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.840 -8.344 -0.744 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.464 -7.683 1.890 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.145 -7.390 1.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.101 -9.355 2.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.330 -9.872 1.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.801 -10.008 1.873 1.00 0.00 H new ATOM 88 N ILE A 9 -1.437 -8.246 -2.691 1.00 0.00 N ATOM 89 CA ILE A 9 -1.059 -7.375 -3.797 1.00 0.00 C ATOM 90 C ILE A 9 -2.197 -6.429 -4.165 1.00 0.00 C ATOM 91 O ILE A 9 -3.274 -6.865 -4.569 1.00 0.00 O ATOM 92 CB ILE A 9 -0.659 -8.188 -5.042 1.00 0.00 C ATOM 93 CG1 ILE A 9 0.431 -9.201 -4.689 1.00 0.00 C ATOM 94 CG2 ILE A 9 -0.188 -7.260 -6.152 1.00 0.00 C ATOM 95 CD1 ILE A 9 0.866 -10.054 -5.860 1.00 0.00 C ATOM 0 H ILE A 9 -2.231 -8.855 -2.886 1.00 0.00 H new ATOM 0 HA ILE A 9 -0.200 -6.793 -3.462 1.00 0.00 H new ATOM 0 HB ILE A 9 -1.533 -8.733 -5.397 1.00 0.00 H new ATOM 0 HG12 ILE A 9 1.297 -8.668 -4.296 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.068 -9.850 -3.892 1.00 0.00 H new ATOM 0 HG21 ILE A 9 0.091 -7.850 -7.025 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -0.992 -6.575 -6.419 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.675 -6.690 -5.808 1.00 0.00 H new ATOM 0 HD11 ILE A 9 1.641 -10.749 -5.536 1.00 0.00 H new ATOM 0 HD12 ILE A 9 0.011 -10.614 -6.239 1.00 0.00 H new ATOM 0 HD13 ILE A 9 1.260 -9.414 -6.650 1.00 0.00 H new ATOM 107 N MET A 10 -1.949 -5.131 -4.023 1.00 0.00 N ATOM 108 CA MET A 10 -2.952 -4.122 -4.343 1.00 0.00 C ATOM 109 C MET A 10 -2.362 -3.033 -5.234 1.00 0.00 C ATOM 110 O MET A 10 -1.190 -2.681 -5.105 1.00 0.00 O ATOM 111 CB MET A 10 -3.510 -3.502 -3.061 1.00 0.00 C ATOM 112 CG MET A 10 -4.029 -4.527 -2.066 1.00 0.00 C ATOM 113 SD MET A 10 -5.825 -4.494 -1.907 1.00 0.00 S ATOM 114 CE MET A 10 -6.080 -2.827 -1.301 1.00 0.00 C ATOM 0 H MET A 10 -1.062 -4.753 -3.689 1.00 0.00 H new ATOM 0 HA MET A 10 -3.763 -4.610 -4.884 1.00 0.00 H new ATOM 0 HB2 MET A 10 -2.730 -2.908 -2.585 1.00 0.00 H new ATOM 0 HB3 MET A 10 -4.318 -2.818 -3.320 1.00 0.00 H new ATOM 0 HG2 MET A 10 -3.714 -5.523 -2.378 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.578 -4.342 -1.091 1.00 0.00 H new ATOM 0 HE1 MET A 10 -6.737 -2.852 -0.432 1.00 0.00 H new ATOM 0 HE2 MET A 10 -5.121 -2.392 -1.019 1.00 0.00 H new ATOM 0 HE3 MET A 10 -6.537 -2.221 -2.084 1.00 0.00 H new ATOM 124 N ILE A 11 -3.183 -2.504 -6.136 1.00 0.00 N ATOM 125 CA ILE A 11 -2.741 -1.455 -7.047 1.00 0.00 C ATOM 126 C ILE A 11 -3.365 -0.112 -6.682 1.00 0.00 C ATOM 127 O ILE A 11 -4.540 -0.039 -6.323 1.00 0.00 O ATOM 128 CB ILE A 11 -3.094 -1.792 -8.507 1.00 0.00 C ATOM 129 CG1 ILE A 11 -2.227 -2.948 -9.011 1.00 0.00 C ATOM 130 CG2 ILE A 11 -2.919 -0.566 -9.391 1.00 0.00 C ATOM 131 CD1 ILE A 11 -2.750 -3.589 -10.277 1.00 0.00 C ATOM 0 H ILE A 11 -4.156 -2.784 -6.255 1.00 0.00 H new ATOM 0 HA ILE A 11 -1.657 -1.388 -6.950 1.00 0.00 H new ATOM 0 HB ILE A 11 -4.138 -2.101 -8.551 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.216 -2.582 -9.190 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.158 -3.706 -8.231 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.172 -0.820 -10.420 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.576 0.231 -9.042 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -1.883 -0.229 -9.345 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -2.086 -4.400 -10.575 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.749 -3.986 -10.098 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.793 -2.844 -11.071 1.00 0.00 H new ATOM 143 N ALA A 12 -2.570 0.949 -6.777 1.00 0.00 N ATOM 144 CA ALA A 12 -3.045 2.290 -6.460 1.00 0.00 C ATOM 145 C ALA A 12 -4.048 2.777 -7.501 1.00 0.00 C ATOM 146 O ALA A 12 -3.670 3.183 -8.599 1.00 0.00 O ATOM 147 CB ALA A 12 -1.874 3.255 -6.362 1.00 0.00 C ATOM 0 H ALA A 12 -1.594 0.906 -7.071 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.551 2.251 -5.495 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.244 4.253 -6.125 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.194 2.924 -5.577 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.344 3.281 -7.314 1.00 0.00 H new ATOM 153 N ALA A 13 -5.329 2.733 -7.148 1.00 0.00 N ATOM 154 CA ALA A 13 -6.386 3.171 -8.051 1.00 0.00 C ATOM 155 C ALA A 13 -6.227 4.645 -8.408 1.00 0.00 C ATOM 156 O ALA A 13 -6.745 5.107 -9.425 1.00 0.00 O ATOM 157 CB ALA A 13 -7.751 2.921 -7.427 1.00 0.00 C ATOM 0 H ALA A 13 -5.659 2.398 -6.243 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.308 2.591 -8.971 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.531 3.253 -8.112 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.871 1.856 -7.229 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.830 3.475 -6.492 1.00 0.00 H new ATOM 163 N LEU A 14 -5.509 5.378 -7.565 1.00 0.00 N ATOM 164 CA LEU A 14 -5.282 6.802 -7.791 1.00 0.00 C ATOM 165 C LEU A 14 -3.853 7.190 -7.427 1.00 0.00 C ATOM 166 O LEU A 14 -3.167 6.466 -6.707 1.00 0.00 O ATOM 167 CB LEU A 14 -6.273 7.632 -6.973 1.00 0.00 C ATOM 168 CG LEU A 14 -7.754 7.368 -7.244 1.00 0.00 C ATOM 169 CD1 LEU A 14 -8.547 7.394 -5.946 1.00 0.00 C ATOM 170 CD2 LEU A 14 -8.307 8.388 -8.228 1.00 0.00 C ATOM 0 H LEU A 14 -5.074 5.011 -6.719 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.435 7.006 -8.851 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.080 7.453 -5.915 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.073 8.687 -7.159 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.851 6.376 -7.686 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -9.599 7.204 -6.159 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.168 6.625 -5.273 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.443 8.372 -5.475 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.362 8.184 -8.409 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.197 9.390 -7.814 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.759 8.322 -9.168 1.00 0.00 H new ATOM 182 N ASP A 15 -3.412 8.339 -7.929 1.00 0.00 N ATOM 183 CA ASP A 15 -2.065 8.826 -7.654 1.00 0.00 C ATOM 184 C ASP A 15 -1.995 9.483 -6.279 1.00 0.00 C ATOM 185 O ASP A 15 -2.537 10.569 -6.070 1.00 0.00 O ATOM 186 CB ASP A 15 -1.630 9.821 -8.731 1.00 0.00 C ATOM 187 CG ASP A 15 -1.488 9.173 -10.094 1.00 0.00 C ATOM 188 OD1 ASP A 15 -2.467 8.553 -10.561 1.00 0.00 O ATOM 189 OD2 ASP A 15 -0.399 9.285 -10.695 1.00 0.00 O ATOM 0 H ASP A 15 -3.967 8.950 -8.528 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.387 7.972 -7.664 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.359 10.629 -8.790 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.679 10.270 -8.444 1.00 0.00 H new ATOM 194 N TYR A 16 -1.326 8.817 -5.344 1.00 0.00 N ATOM 195 CA TYR A 16 -1.188 9.335 -3.988 1.00 0.00 C ATOM 196 C TYR A 16 0.176 9.989 -3.791 1.00 0.00 C ATOM 197 O TYR A 16 1.210 9.322 -3.837 1.00 0.00 O ATOM 198 CB TYR A 16 -1.378 8.210 -2.969 1.00 0.00 C ATOM 199 CG TYR A 16 -1.502 8.699 -1.544 1.00 0.00 C ATOM 200 CD1 TYR A 16 -2.281 9.807 -1.233 1.00 0.00 C ATOM 201 CD2 TYR A 16 -0.840 8.052 -0.507 1.00 0.00 C ATOM 202 CE1 TYR A 16 -2.396 10.257 0.067 1.00 0.00 C ATOM 203 CE2 TYR A 16 -0.951 8.495 0.797 1.00 0.00 C ATOM 204 CZ TYR A 16 -1.730 9.598 1.079 1.00 0.00 C ATOM 205 OH TYR A 16 -1.843 10.043 2.376 1.00 0.00 O ATOM 0 H TYR A 16 -0.871 7.918 -5.500 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.959 10.090 -3.834 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.272 7.643 -3.229 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.534 7.523 -3.037 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.806 10.325 -2.022 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.229 7.189 -0.724 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.004 11.121 0.290 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -0.431 7.980 1.591 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.226 9.334 2.933 1.00 0.00 H new ATOM 215 N ASP A 17 0.169 11.299 -3.571 1.00 0.00 N ATOM 216 CA ASP A 17 1.405 12.046 -3.364 1.00 0.00 C ATOM 217 C ASP A 17 1.440 12.664 -1.970 1.00 0.00 C ATOM 218 O ASP A 17 1.276 13.872 -1.796 1.00 0.00 O ATOM 219 CB ASP A 17 1.548 13.139 -4.424 1.00 0.00 C ATOM 220 CG ASP A 17 2.905 13.814 -4.380 1.00 0.00 C ATOM 221 OD1 ASP A 17 3.925 13.106 -4.518 1.00 0.00 O ATOM 222 OD2 ASP A 17 2.947 15.050 -4.209 1.00 0.00 O ATOM 0 H ASP A 17 -0.678 11.866 -3.531 1.00 0.00 H new ATOM 0 HA ASP A 17 2.240 11.351 -3.454 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.393 12.705 -5.412 1.00 0.00 H new ATOM 0 HB3 ASP A 17 0.769 13.887 -4.278 1.00 0.00 H new ATOM 227 N PRO A 18 1.656 11.818 -0.952 1.00 0.00 N ATOM 228 CA PRO A 18 1.716 12.259 0.445 1.00 0.00 C ATOM 229 C PRO A 18 2.964 13.085 0.738 1.00 0.00 C ATOM 230 O PRO A 18 3.036 13.779 1.752 1.00 0.00 O ATOM 231 CB PRO A 18 1.748 10.945 1.230 1.00 0.00 C ATOM 232 CG PRO A 18 2.324 9.951 0.282 1.00 0.00 C ATOM 233 CD PRO A 18 1.859 10.366 -1.087 1.00 0.00 C ATOM 0 HA PRO A 18 0.879 12.907 0.705 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.359 11.035 2.128 1.00 0.00 H new ATOM 0 HB3 PRO A 18 0.749 10.652 1.552 1.00 0.00 H new ATOM 0 HG2 PRO A 18 3.413 9.943 0.339 1.00 0.00 H new ATOM 0 HG3 PRO A 18 1.985 8.943 0.520 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.601 10.133 -1.851 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.938 9.856 -1.371 1.00 0.00 H new ATOM 368 N ARG A 30 4.411 8.262 4.731 1.00 0.00 N ATOM 369 CA ARG A 30 3.633 7.425 3.827 1.00 0.00 C ATOM 370 C ARG A 30 4.360 7.237 2.498 1.00 0.00 C ATOM 371 O ARG A 30 5.309 7.959 2.191 1.00 0.00 O ATOM 372 CB ARG A 30 2.255 8.044 3.583 1.00 0.00 C ATOM 373 CG ARG A 30 1.367 8.059 4.817 1.00 0.00 C ATOM 374 CD ARG A 30 0.422 9.250 4.809 1.00 0.00 C ATOM 375 NE ARG A 30 1.143 10.520 4.786 1.00 0.00 N ATOM 376 CZ ARG A 30 0.545 11.706 4.829 1.00 0.00 C ATOM 377 NH1 ARG A 30 -0.777 11.783 4.897 1.00 0.00 N ATOM 378 NH2 ARG A 30 1.270 12.817 4.804 1.00 0.00 N ATOM 0 HA ARG A 30 3.508 6.448 4.295 1.00 0.00 H new ATOM 0 HB2 ARG A 30 2.383 9.066 3.225 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.752 7.490 2.791 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.790 7.136 4.862 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.987 8.091 5.713 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.232 9.188 3.939 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.217 9.212 5.691 1.00 0.00 H new ATOM 0 HE ARG A 30 2.161 10.495 4.734 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.337 10.931 4.916 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.234 12.694 4.930 1.00 0.00 H new ATOM 0 HH21 ARG A 30 2.287 12.761 4.752 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.810 13.727 4.837 1.00 0.00 H new ATOM 392 N LEU A 31 3.909 6.264 1.715 1.00 0.00 N ATOM 393 CA LEU A 31 4.516 5.980 0.420 1.00 0.00 C ATOM 394 C LEU A 31 3.678 6.562 -0.714 1.00 0.00 C ATOM 395 O LEU A 31 2.455 6.423 -0.729 1.00 0.00 O ATOM 396 CB LEU A 31 4.676 4.471 0.229 1.00 0.00 C ATOM 397 CG LEU A 31 5.623 3.767 1.201 1.00 0.00 C ATOM 398 CD1 LEU A 31 5.590 2.263 0.984 1.00 0.00 C ATOM 399 CD2 LEU A 31 7.040 4.300 1.043 1.00 0.00 C ATOM 0 H LEU A 31 3.124 5.658 1.955 1.00 0.00 H new ATOM 0 HA LEU A 31 5.500 6.449 0.397 1.00 0.00 H new ATOM 0 HB2 LEU A 31 3.693 4.008 0.312 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.029 4.289 -0.786 1.00 0.00 H new ATOM 0 HG LEU A 31 5.289 3.973 2.218 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.270 1.779 1.685 1.00 0.00 H new ATOM 0 HD12 LEU A 31 4.578 1.894 1.148 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.898 2.036 -0.036 1.00 0.00 H new ATOM 0 HD21 LEU A 31 7.701 3.788 1.742 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.383 4.124 0.024 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.051 5.370 1.250 1.00 0.00 H new ATOM 411 N ALA A 32 4.344 7.212 -1.662 1.00 0.00 N ATOM 412 CA ALA A 32 3.661 7.811 -2.802 1.00 0.00 C ATOM 413 C ALA A 32 3.343 6.764 -3.864 1.00 0.00 C ATOM 414 O ALA A 32 4.246 6.165 -4.450 1.00 0.00 O ATOM 415 CB ALA A 32 4.506 8.928 -3.396 1.00 0.00 C ATOM 0 H ALA A 32 5.356 7.337 -1.663 1.00 0.00 H new ATOM 0 HA ALA A 32 2.719 8.231 -2.450 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.984 9.366 -4.246 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.678 9.695 -2.641 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.463 8.524 -3.727 1.00 0.00 H new ATOM 421 N LEU A 33 2.055 6.547 -4.107 1.00 0.00 N ATOM 422 CA LEU A 33 1.618 5.571 -5.099 1.00 0.00 C ATOM 423 C LEU A 33 1.163 6.262 -6.380 1.00 0.00 C ATOM 424 O LEU A 33 0.826 7.446 -6.372 1.00 0.00 O ATOM 425 CB LEU A 33 0.480 4.717 -4.535 1.00 0.00 C ATOM 426 CG LEU A 33 0.668 4.207 -3.106 1.00 0.00 C ATOM 427 CD1 LEU A 33 -0.571 3.460 -2.639 1.00 0.00 C ATOM 428 CD2 LEU A 33 1.897 3.315 -3.015 1.00 0.00 C ATOM 0 H LEU A 33 1.295 7.034 -3.631 1.00 0.00 H new ATOM 0 HA LEU A 33 2.465 4.927 -5.337 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.439 5.302 -4.573 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.338 3.858 -5.190 1.00 0.00 H new ATOM 0 HG LEU A 33 0.818 5.065 -2.451 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.419 3.104 -1.620 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.431 4.129 -2.665 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.753 2.610 -3.297 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.015 2.961 -1.991 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.777 2.461 -3.682 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.781 3.882 -3.307 1.00 0.00 H new ATOM 440 N ARG A 34 1.154 5.515 -7.479 1.00 0.00 N ATOM 441 CA ARG A 34 0.740 6.055 -8.767 1.00 0.00 C ATOM 442 C ARG A 34 -0.337 5.181 -9.403 1.00 0.00 C ATOM 443 O ARG A 34 -0.383 3.972 -9.176 1.00 0.00 O ATOM 444 CB ARG A 34 1.941 6.168 -9.708 1.00 0.00 C ATOM 445 CG ARG A 34 1.714 7.112 -10.876 1.00 0.00 C ATOM 446 CD ARG A 34 2.380 8.459 -10.642 1.00 0.00 C ATOM 447 NE ARG A 34 2.256 9.340 -11.800 1.00 0.00 N ATOM 448 CZ ARG A 34 3.040 9.262 -12.870 1.00 0.00 C ATOM 449 NH1 ARG A 34 3.999 8.348 -12.928 1.00 0.00 N ATOM 450 NH2 ARG A 34 2.865 10.099 -13.884 1.00 0.00 N ATOM 0 H ARG A 34 1.429 4.533 -7.502 1.00 0.00 H new ATOM 0 HA ARG A 34 0.325 7.049 -8.598 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.806 6.509 -9.139 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.183 5.178 -10.094 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.107 6.664 -11.789 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.644 7.255 -11.027 1.00 0.00 H new ATOM 0 HD2 ARG A 34 1.932 8.939 -9.772 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.435 8.307 -10.414 1.00 0.00 H new ATOM 0 HE ARG A 34 1.528 10.054 -11.787 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.136 7.703 -12.150 1.00 0.00 H new ATOM 0 HH12 ARG A 34 4.599 8.290 -13.751 1.00 0.00 H new ATOM 0 HH21 ARG A 34 2.128 10.803 -13.843 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.467 10.039 -14.705 1.00 0.00 H new ATOM 464 N ALA A 35 -1.201 5.801 -10.200 1.00 0.00 N ATOM 465 CA ALA A 35 -2.276 5.079 -10.870 1.00 0.00 C ATOM 466 C ALA A 35 -1.739 3.862 -11.615 1.00 0.00 C ATOM 467 O ALA A 35 -1.142 3.989 -12.682 1.00 0.00 O ATOM 468 CB ALA A 35 -3.016 6.003 -11.827 1.00 0.00 C ATOM 0 H ALA A 35 -1.178 6.801 -10.398 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.973 4.728 -10.110 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.816 5.451 -12.320 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -3.441 6.838 -11.271 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.321 6.383 -12.576 1.00 0.00 H new ATOM 474 N GLY A 36 -1.956 2.681 -11.044 1.00 0.00 N ATOM 475 CA GLY A 36 -1.487 1.458 -11.668 1.00 0.00 C ATOM 476 C GLY A 36 -0.190 0.959 -11.063 1.00 0.00 C ATOM 477 O GLY A 36 0.578 0.253 -11.718 1.00 0.00 O ATOM 0 H GLY A 36 -2.448 2.550 -10.160 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.251 0.687 -11.569 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.344 1.630 -12.735 1.00 0.00 H new ATOM 481 N ASP A 37 0.057 1.327 -9.811 1.00 0.00 N ATOM 482 CA ASP A 37 1.271 0.913 -9.117 1.00 0.00 C ATOM 483 C ASP A 37 1.010 -0.315 -8.251 1.00 0.00 C ATOM 484 O ASP A 37 0.415 -0.216 -7.178 1.00 0.00 O ATOM 485 CB ASP A 37 1.806 2.057 -8.254 1.00 0.00 C ATOM 486 CG ASP A 37 2.735 2.976 -9.022 1.00 0.00 C ATOM 487 OD1 ASP A 37 2.788 2.863 -10.265 1.00 0.00 O ATOM 488 OD2 ASP A 37 3.409 3.809 -8.381 1.00 0.00 O ATOM 0 H ASP A 37 -0.568 1.912 -9.255 1.00 0.00 H new ATOM 0 HA ASP A 37 2.018 0.654 -9.867 1.00 0.00 H new ATOM 0 HB2 ASP A 37 0.969 2.635 -7.863 1.00 0.00 H new ATOM 0 HB3 ASP A 37 2.336 1.644 -7.396 1.00 0.00 H new ATOM 493 N VAL A 38 1.458 -1.473 -8.725 1.00 0.00 N ATOM 494 CA VAL A 38 1.273 -2.721 -7.994 1.00 0.00 C ATOM 495 C VAL A 38 2.126 -2.750 -6.731 1.00 0.00 C ATOM 496 O VAL A 38 3.320 -3.046 -6.781 1.00 0.00 O ATOM 497 CB VAL A 38 1.627 -3.941 -8.866 1.00 0.00 C ATOM 498 CG1 VAL A 38 1.483 -5.228 -8.069 1.00 0.00 C ATOM 499 CG2 VAL A 38 0.754 -3.975 -10.112 1.00 0.00 C ATOM 0 H VAL A 38 1.952 -1.573 -9.612 1.00 0.00 H new ATOM 0 HA VAL A 38 0.219 -2.773 -7.719 1.00 0.00 H new ATOM 0 HB VAL A 38 2.667 -3.852 -9.180 1.00 0.00 H new ATOM 0 HG11 VAL A 38 1.737 -6.078 -8.702 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.154 -5.201 -7.210 1.00 0.00 H new ATOM 0 HG13 VAL A 38 0.454 -5.328 -7.723 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.017 -4.843 -10.717 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -0.294 -4.040 -9.820 1.00 0.00 H new ATOM 0 HG23 VAL A 38 0.913 -3.066 -10.693 1.00 0.00 H new ATOM 509 N VAL A 39 1.505 -2.441 -5.597 1.00 0.00 N ATOM 510 CA VAL A 39 2.206 -2.433 -4.318 1.00 0.00 C ATOM 511 C VAL A 39 1.832 -3.649 -3.478 1.00 0.00 C ATOM 512 O VAL A 39 0.686 -4.098 -3.495 1.00 0.00 O ATOM 513 CB VAL A 39 1.897 -1.154 -3.517 1.00 0.00 C ATOM 514 CG1 VAL A 39 0.407 -1.051 -3.229 1.00 0.00 C ATOM 515 CG2 VAL A 39 2.701 -1.128 -2.226 1.00 0.00 C ATOM 0 H VAL A 39 0.517 -2.193 -5.538 1.00 0.00 H new ATOM 0 HA VAL A 39 3.272 -2.464 -4.541 1.00 0.00 H new ATOM 0 HB VAL A 39 2.187 -0.291 -4.117 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.208 -0.141 -2.662 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.144 -1.021 -4.169 1.00 0.00 H new ATOM 0 HG13 VAL A 39 0.088 -1.917 -2.649 1.00 0.00 H new ATOM 0 HG21 VAL A 39 2.471 -0.218 -1.672 1.00 0.00 H new ATOM 0 HG22 VAL A 39 2.444 -1.997 -1.620 1.00 0.00 H new ATOM 0 HG23 VAL A 39 3.765 -1.151 -2.460 1.00 0.00 H new ATOM 525 N MET A 40 2.806 -4.176 -2.744 1.00 0.00 N ATOM 526 CA MET A 40 2.578 -5.340 -1.895 1.00 0.00 C ATOM 527 C MET A 40 2.435 -4.927 -0.434 1.00 0.00 C ATOM 528 O MET A 40 3.271 -4.200 0.101 1.00 0.00 O ATOM 529 CB MET A 40 3.726 -6.340 -2.045 1.00 0.00 C ATOM 530 CG MET A 40 3.636 -7.517 -1.088 1.00 0.00 C ATOM 531 SD MET A 40 4.448 -8.995 -1.726 1.00 0.00 S ATOM 532 CE MET A 40 3.043 -9.906 -2.362 1.00 0.00 C ATOM 0 H MET A 40 3.760 -3.816 -2.720 1.00 0.00 H new ATOM 0 HA MET A 40 1.649 -5.814 -2.213 1.00 0.00 H new ATOM 0 HB2 MET A 40 3.739 -6.715 -3.068 1.00 0.00 H new ATOM 0 HB3 MET A 40 4.671 -5.822 -1.883 1.00 0.00 H new ATOM 0 HG2 MET A 40 4.089 -7.241 -0.136 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.588 -7.740 -0.890 1.00 0.00 H new ATOM 0 HE1 MET A 40 2.938 -10.843 -1.814 1.00 0.00 H new ATOM 0 HE2 MET A 40 2.138 -9.311 -2.240 1.00 0.00 H new ATOM 0 HE3 MET A 40 3.196 -10.120 -3.420 1.00 0.00 H new ATOM 542 N VAL A 41 1.369 -5.396 0.207 1.00 0.00 N ATOM 543 CA VAL A 41 1.116 -5.076 1.607 1.00 0.00 C ATOM 544 C VAL A 41 1.284 -6.307 2.491 1.00 0.00 C ATOM 545 O VAL A 41 1.516 -7.411 1.998 1.00 0.00 O ATOM 546 CB VAL A 41 -0.299 -4.504 1.806 1.00 0.00 C ATOM 547 CG1 VAL A 41 -0.396 -3.103 1.219 1.00 0.00 C ATOM 548 CG2 VAL A 41 -1.338 -5.424 1.183 1.00 0.00 C ATOM 0 H VAL A 41 0.667 -5.999 -0.221 1.00 0.00 H new ATOM 0 HA VAL A 41 1.848 -4.322 1.896 1.00 0.00 H new ATOM 0 HB VAL A 41 -0.499 -4.439 2.876 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.403 -2.715 1.369 1.00 0.00 H new ATOM 0 HG12 VAL A 41 0.322 -2.450 1.715 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.176 -3.140 0.152 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.333 -5.004 1.333 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.143 -5.523 0.115 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -1.284 -6.406 1.654 1.00 0.00 H new ATOM 558 N TYR A 42 1.163 -6.110 3.799 1.00 0.00 N ATOM 559 CA TYR A 42 1.302 -7.204 4.752 1.00 0.00 C ATOM 560 C TYR A 42 0.407 -6.985 5.968 1.00 0.00 C ATOM 561 O TYR A 42 0.318 -5.877 6.496 1.00 0.00 O ATOM 562 CB TYR A 42 2.760 -7.339 5.196 1.00 0.00 C ATOM 563 CG TYR A 42 3.716 -7.615 4.058 1.00 0.00 C ATOM 564 CD1 TYR A 42 3.968 -8.914 3.634 1.00 0.00 C ATOM 565 CD2 TYR A 42 4.367 -6.575 3.405 1.00 0.00 C ATOM 566 CE1 TYR A 42 4.841 -9.170 2.595 1.00 0.00 C ATOM 567 CE2 TYR A 42 5.242 -6.821 2.364 1.00 0.00 C ATOM 568 CZ TYR A 42 5.476 -8.120 1.964 1.00 0.00 C ATOM 569 OH TYR A 42 6.346 -8.371 0.927 1.00 0.00 O ATOM 0 H TYR A 42 0.969 -5.203 4.223 1.00 0.00 H new ATOM 0 HA TYR A 42 0.993 -8.125 4.257 1.00 0.00 H new ATOM 0 HB2 TYR A 42 3.064 -6.422 5.700 1.00 0.00 H new ATOM 0 HB3 TYR A 42 2.836 -8.145 5.926 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.472 -9.738 4.126 1.00 0.00 H new ATOM 0 HD2 TYR A 42 4.186 -5.557 3.717 1.00 0.00 H new ATOM 0 HE1 TYR A 42 5.026 -10.186 2.278 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.739 -6.001 1.867 1.00 0.00 H new ATOM 0 HH TYR A 42 5.837 -8.564 0.112 1.00 0.00 H new ATOM 579 N GLY A 43 -0.256 -8.051 6.408 1.00 0.00 N ATOM 580 CA GLY A 43 -1.135 -7.955 7.558 1.00 0.00 C ATOM 581 C GLY A 43 -2.226 -6.919 7.369 1.00 0.00 C ATOM 582 O GLY A 43 -2.342 -6.293 6.316 1.00 0.00 O ATOM 0 H GLY A 43 -0.200 -8.979 5.988 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.590 -8.927 7.746 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.547 -7.702 8.441 1.00 0.00 H new ATOM 586 N PRO A 44 -3.051 -6.728 8.409 1.00 0.00 N ATOM 587 CA PRO A 44 -4.154 -5.762 8.377 1.00 0.00 C ATOM 588 C PRO A 44 -3.661 -4.319 8.377 1.00 0.00 C ATOM 589 O PRO A 44 -2.464 -4.063 8.248 1.00 0.00 O ATOM 590 CB PRO A 44 -4.927 -6.063 9.664 1.00 0.00 C ATOM 591 CG PRO A 44 -3.919 -6.672 10.577 1.00 0.00 C ATOM 592 CD PRO A 44 -2.972 -7.439 9.696 1.00 0.00 C ATOM 0 HA PRO A 44 -4.753 -5.858 7.471 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.352 -5.155 10.092 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.756 -6.746 9.478 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -3.391 -5.904 11.143 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.397 -7.330 11.302 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.958 -7.434 10.096 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.271 -8.483 9.597 1.00 0.00 H new ATOM 600 N MET A 45 -4.590 -3.381 8.523 1.00 0.00 N ATOM 601 CA MET A 45 -4.249 -1.963 8.541 1.00 0.00 C ATOM 602 C MET A 45 -4.274 -1.417 9.965 1.00 0.00 C ATOM 603 O MET A 45 -4.593 -2.137 10.911 1.00 0.00 O ATOM 604 CB MET A 45 -5.218 -1.172 7.661 1.00 0.00 C ATOM 605 CG MET A 45 -6.660 -1.233 8.138 1.00 0.00 C ATOM 606 SD MET A 45 -7.632 -2.468 7.253 1.00 0.00 S ATOM 607 CE MET A 45 -8.026 -1.576 5.751 1.00 0.00 C ATOM 0 H MET A 45 -5.585 -3.577 8.631 1.00 0.00 H new ATOM 0 HA MET A 45 -3.239 -1.852 8.146 1.00 0.00 H new ATOM 0 HB2 MET A 45 -4.899 -0.130 7.628 1.00 0.00 H new ATOM 0 HB3 MET A 45 -5.165 -1.554 6.642 1.00 0.00 H new ATOM 0 HG2 MET A 45 -6.677 -1.459 9.204 1.00 0.00 H new ATOM 0 HG3 MET A 45 -7.122 -0.254 8.012 1.00 0.00 H new ATOM 0 HE1 MET A 45 -8.565 -2.233 5.069 1.00 0.00 H new ATOM 0 HE2 MET A 45 -8.648 -0.714 5.992 1.00 0.00 H new ATOM 0 HE3 MET A 45 -7.105 -1.238 5.277 1.00 0.00 H new ATOM 617 N ASP A 46 -3.935 -0.140 10.110 1.00 0.00 N ATOM 618 CA ASP A 46 -3.920 0.503 11.419 1.00 0.00 C ATOM 619 C ASP A 46 -5.294 1.071 11.761 1.00 0.00 C ATOM 620 O ASP A 46 -6.275 0.813 11.063 1.00 0.00 O ATOM 621 CB ASP A 46 -2.872 1.616 11.451 1.00 0.00 C ATOM 622 CG ASP A 46 -2.060 1.610 12.732 1.00 0.00 C ATOM 623 OD1 ASP A 46 -1.740 0.509 13.225 1.00 0.00 O ATOM 624 OD2 ASP A 46 -1.746 2.706 13.241 1.00 0.00 O ATOM 0 H ASP A 46 -3.667 0.470 9.337 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.662 -0.250 12.164 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.202 1.504 10.599 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.367 2.581 11.343 1.00 0.00 H new ATOM 629 N ASP A 47 -5.356 1.844 12.840 1.00 0.00 N ATOM 630 CA ASP A 47 -6.610 2.448 13.275 1.00 0.00 C ATOM 631 C ASP A 47 -7.073 3.513 12.285 1.00 0.00 C ATOM 632 O ASP A 47 -8.271 3.698 12.075 1.00 0.00 O ATOM 633 CB ASP A 47 -6.448 3.064 14.666 1.00 0.00 C ATOM 634 CG ASP A 47 -5.812 2.105 15.653 1.00 0.00 C ATOM 635 OD1 ASP A 47 -6.517 1.192 16.132 1.00 0.00 O ATOM 636 OD2 ASP A 47 -4.609 2.267 15.946 1.00 0.00 O ATOM 0 H ASP A 47 -4.553 2.067 13.429 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.366 1.664 13.318 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.837 3.964 14.593 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.425 3.371 15.040 1.00 0.00 H new ATOM 641 N GLN A 48 -6.115 4.208 11.681 1.00 0.00 N ATOM 642 CA GLN A 48 -6.425 5.255 10.715 1.00 0.00 C ATOM 643 C GLN A 48 -6.907 4.655 9.398 1.00 0.00 C ATOM 644 O GLN A 48 -7.633 5.297 8.640 1.00 0.00 O ATOM 645 CB GLN A 48 -5.197 6.133 10.470 1.00 0.00 C ATOM 646 CG GLN A 48 -4.848 7.034 11.644 1.00 0.00 C ATOM 647 CD GLN A 48 -5.942 8.037 11.955 1.00 0.00 C ATOM 648 OE1 GLN A 48 -6.451 8.715 11.062 1.00 0.00 O ATOM 649 NE2 GLN A 48 -6.310 8.136 13.227 1.00 0.00 N ATOM 0 H GLN A 48 -5.118 4.065 11.843 1.00 0.00 H new ATOM 0 HA GLN A 48 -7.225 5.870 11.128 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -4.343 5.494 10.247 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -5.372 6.750 9.589 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -4.662 6.420 12.525 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -3.923 7.567 11.425 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -5.861 7.554 13.935 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -7.042 8.794 13.497 1.00 0.00 H new ATOM 658 N GLY A 49 -6.496 3.419 9.132 1.00 0.00 N ATOM 659 CA GLY A 49 -6.895 2.753 7.905 1.00 0.00 C ATOM 660 C GLY A 49 -5.779 2.709 6.880 1.00 0.00 C ATOM 661 O GLY A 49 -6.023 2.840 5.681 1.00 0.00 O ATOM 0 H GLY A 49 -5.894 2.867 9.743 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.214 1.736 8.134 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.756 3.268 7.479 1.00 0.00 H new ATOM 665 N PHE A 50 -4.551 2.525 7.353 1.00 0.00 N ATOM 666 CA PHE A 50 -3.392 2.466 6.469 1.00 0.00 C ATOM 667 C PHE A 50 -2.759 1.078 6.492 1.00 0.00 C ATOM 668 O PHE A 50 -2.654 0.450 7.546 1.00 0.00 O ATOM 669 CB PHE A 50 -2.358 3.518 6.878 1.00 0.00 C ATOM 670 CG PHE A 50 -2.673 4.896 6.371 1.00 0.00 C ATOM 671 CD1 PHE A 50 -3.592 5.698 7.029 1.00 0.00 C ATOM 672 CD2 PHE A 50 -2.050 5.391 5.237 1.00 0.00 C ATOM 673 CE1 PHE A 50 -3.883 6.967 6.566 1.00 0.00 C ATOM 674 CE2 PHE A 50 -2.337 6.659 4.769 1.00 0.00 C ATOM 675 CZ PHE A 50 -3.255 7.448 5.434 1.00 0.00 C ATOM 0 H PHE A 50 -4.332 2.414 8.343 1.00 0.00 H new ATOM 0 HA PHE A 50 -3.730 2.674 5.454 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -2.291 3.546 7.966 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -1.379 3.217 6.506 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -4.087 5.327 7.914 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.331 4.779 4.713 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.601 7.582 7.089 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -1.844 7.033 3.884 1.00 0.00 H new ATOM 0 HZ PHE A 50 -3.481 8.439 5.069 1.00 0.00 H new ATOM 685 N TYR A 51 -2.340 0.606 5.324 1.00 0.00 N ATOM 686 CA TYR A 51 -1.721 -0.709 5.209 1.00 0.00 C ATOM 687 C TYR A 51 -0.200 -0.601 5.258 1.00 0.00 C ATOM 688 O TYR A 51 0.366 0.468 5.024 1.00 0.00 O ATOM 689 CB TYR A 51 -2.153 -1.388 3.908 1.00 0.00 C ATOM 690 CG TYR A 51 -3.471 -2.119 4.015 1.00 0.00 C ATOM 691 CD1 TYR A 51 -3.692 -3.051 5.022 1.00 0.00 C ATOM 692 CD2 TYR A 51 -4.498 -1.878 3.110 1.00 0.00 C ATOM 693 CE1 TYR A 51 -4.895 -3.722 5.124 1.00 0.00 C ATOM 694 CE2 TYR A 51 -5.705 -2.544 3.205 1.00 0.00 C ATOM 695 CZ TYR A 51 -5.898 -3.465 4.213 1.00 0.00 C ATOM 696 OH TYR A 51 -7.098 -4.131 4.312 1.00 0.00 O ATOM 0 H TYR A 51 -2.418 1.114 4.443 1.00 0.00 H new ATOM 0 HA TYR A 51 -2.052 -1.313 6.054 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -2.227 -0.636 3.123 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -1.380 -2.093 3.602 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -2.909 -3.254 5.738 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -4.350 -1.158 2.319 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -5.049 -4.444 5.913 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -6.493 -2.344 2.494 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.352 -4.208 5.255 1.00 0.00 H new ATOM 706 N TYR A 52 0.456 -1.714 5.564 1.00 0.00 N ATOM 707 CA TYR A 52 1.912 -1.746 5.646 1.00 0.00 C ATOM 708 C TYR A 52 2.510 -2.467 4.442 1.00 0.00 C ATOM 709 O TYR A 52 2.563 -3.696 4.403 1.00 0.00 O ATOM 710 CB TYR A 52 2.356 -2.433 6.939 1.00 0.00 C ATOM 711 CG TYR A 52 3.849 -2.384 7.168 1.00 0.00 C ATOM 712 CD1 TYR A 52 4.528 -1.173 7.198 1.00 0.00 C ATOM 713 CD2 TYR A 52 4.581 -3.550 7.356 1.00 0.00 C ATOM 714 CE1 TYR A 52 5.893 -1.124 7.407 1.00 0.00 C ATOM 715 CE2 TYR A 52 5.946 -3.511 7.567 1.00 0.00 C ATOM 716 CZ TYR A 52 6.597 -2.295 7.591 1.00 0.00 C ATOM 717 OH TYR A 52 7.957 -2.250 7.801 1.00 0.00 O ATOM 0 H TYR A 52 0.003 -2.607 5.760 1.00 0.00 H new ATOM 0 HA TYR A 52 2.273 -0.718 5.646 1.00 0.00 H new ATOM 0 HB2 TYR A 52 1.852 -1.962 7.783 1.00 0.00 H new ATOM 0 HB3 TYR A 52 2.034 -3.474 6.916 1.00 0.00 H new ATOM 0 HD1 TYR A 52 3.980 -0.254 7.056 1.00 0.00 H new ATOM 0 HD2 TYR A 52 4.074 -4.503 7.337 1.00 0.00 H new ATOM 0 HE1 TYR A 52 6.406 -0.174 7.426 1.00 0.00 H new ATOM 0 HE2 TYR A 52 6.500 -4.427 7.712 1.00 0.00 H new ATOM 0 HH TYR A 52 8.301 -3.161 7.913 1.00 0.00 H new ATOM 727 N GLY A 53 2.961 -1.692 3.460 1.00 0.00 N ATOM 728 CA GLY A 53 3.550 -2.273 2.268 1.00 0.00 C ATOM 729 C GLY A 53 4.769 -1.508 1.792 1.00 0.00 C ATOM 730 O GLY A 53 5.279 -0.640 2.499 1.00 0.00 O ATOM 0 H GLY A 53 2.929 -0.673 3.469 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.830 -3.307 2.472 1.00 0.00 H new ATOM 0 HA3 GLY A 53 2.805 -2.295 1.472 1.00 0.00 H new ATOM 734 N GLU A 54 5.237 -1.831 0.590 1.00 0.00 N ATOM 735 CA GLU A 54 6.405 -1.169 0.023 1.00 0.00 C ATOM 736 C GLU A 54 6.356 -1.192 -1.502 1.00 0.00 C ATOM 737 O GLU A 54 6.028 -2.212 -2.109 1.00 0.00 O ATOM 738 CB GLU A 54 7.689 -1.842 0.513 1.00 0.00 C ATOM 739 CG GLU A 54 7.987 -3.161 -0.179 1.00 0.00 C ATOM 740 CD GLU A 54 9.213 -3.853 0.386 1.00 0.00 C ATOM 741 OE1 GLU A 54 9.088 -4.519 1.435 1.00 0.00 O ATOM 742 OE2 GLU A 54 10.297 -3.727 -0.221 1.00 0.00 O ATOM 0 H GLU A 54 4.825 -2.547 -0.009 1.00 0.00 H new ATOM 0 HA GLU A 54 6.399 -0.131 0.354 1.00 0.00 H new ATOM 0 HB2 GLU A 54 8.527 -1.163 0.358 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.612 -2.014 1.587 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.125 -3.821 -0.082 1.00 0.00 H new ATOM 0 HG3 GLU A 54 8.134 -2.983 -1.244 1.00 0.00 H new ATOM 749 N LEU A 55 6.684 -0.060 -2.116 1.00 0.00 N ATOM 750 CA LEU A 55 6.678 0.051 -3.571 1.00 0.00 C ATOM 751 C LEU A 55 7.962 0.703 -4.073 1.00 0.00 C ATOM 752 O LEU A 55 8.167 1.904 -3.904 1.00 0.00 O ATOM 753 CB LEU A 55 5.466 0.861 -4.034 1.00 0.00 C ATOM 754 CG LEU A 55 5.348 1.089 -5.542 1.00 0.00 C ATOM 755 CD1 LEU A 55 4.556 -0.036 -6.190 1.00 0.00 C ATOM 756 CD2 LEU A 55 4.699 2.435 -5.829 1.00 0.00 C ATOM 0 H LEU A 55 6.957 0.794 -1.629 1.00 0.00 H new ATOM 0 HA LEU A 55 6.617 -0.954 -3.988 1.00 0.00 H new ATOM 0 HB2 LEU A 55 4.563 0.355 -3.691 1.00 0.00 H new ATOM 0 HB3 LEU A 55 5.493 1.833 -3.541 1.00 0.00 H new ATOM 0 HG LEU A 55 6.351 1.094 -5.970 1.00 0.00 H new ATOM 0 HD11 LEU A 55 4.482 0.142 -7.263 1.00 0.00 H new ATOM 0 HD12 LEU A 55 5.062 -0.985 -6.014 1.00 0.00 H new ATOM 0 HD13 LEU A 55 3.556 -0.072 -5.758 1.00 0.00 H new ATOM 0 HD21 LEU A 55 4.623 2.580 -6.907 1.00 0.00 H new ATOM 0 HD22 LEU A 55 3.702 2.460 -5.389 1.00 0.00 H new ATOM 0 HD23 LEU A 55 5.306 3.231 -5.398 1.00 0.00 H new ATOM 768 N GLY A 56 8.824 -0.098 -4.692 1.00 0.00 N ATOM 769 CA GLY A 56 10.076 0.419 -5.211 1.00 0.00 C ATOM 770 C GLY A 56 11.216 0.280 -4.221 1.00 0.00 C ATOM 771 O GLY A 56 12.197 1.019 -4.286 1.00 0.00 O ATOM 0 H GLY A 56 8.677 -1.096 -4.843 1.00 0.00 H new ATOM 0 HA2 GLY A 56 10.331 -0.109 -6.130 1.00 0.00 H new ATOM 0 HA3 GLY A 56 9.951 1.470 -5.472 1.00 0.00 H new ATOM 775 N GLY A 57 11.084 -0.669 -3.299 1.00 0.00 N ATOM 776 CA GLY A 57 12.118 -0.883 -2.302 1.00 0.00 C ATOM 777 C GLY A 57 12.007 0.080 -1.137 1.00 0.00 C ATOM 778 O GLY A 57 12.973 0.289 -0.401 1.00 0.00 O ATOM 0 H GLY A 57 10.281 -1.293 -3.224 1.00 0.00 H new ATOM 0 HA2 GLY A 57 12.055 -1.906 -1.931 1.00 0.00 H new ATOM 0 HA3 GLY A 57 13.097 -0.773 -2.769 1.00 0.00 H new ATOM 782 N HIS A 58 10.828 0.669 -0.967 1.00 0.00 N ATOM 783 CA HIS A 58 10.595 1.616 0.117 1.00 0.00 C ATOM 784 C HIS A 58 9.347 1.239 0.909 1.00 0.00 C ATOM 785 O HIS A 58 8.237 1.244 0.376 1.00 0.00 O ATOM 786 CB HIS A 58 10.453 3.034 -0.437 1.00 0.00 C ATOM 787 CG HIS A 58 11.751 3.639 -0.875 1.00 0.00 C ATOM 788 ND1 HIS A 58 12.446 4.558 -0.118 1.00 0.00 N ATOM 789 CD2 HIS A 58 12.481 3.450 -1.999 1.00 0.00 C ATOM 790 CE1 HIS A 58 13.547 4.910 -0.758 1.00 0.00 C ATOM 791 NE2 HIS A 58 13.592 4.251 -1.902 1.00 0.00 N ATOM 0 H HIS A 58 10.019 0.507 -1.566 1.00 0.00 H new ATOM 0 HA HIS A 58 11.454 1.581 0.787 1.00 0.00 H new ATOM 0 HB2 HIS A 58 9.766 3.018 -1.283 1.00 0.00 H new ATOM 0 HB3 HIS A 58 10.004 3.670 0.326 1.00 0.00 H new ATOM 0 HD2 HIS A 58 12.235 2.792 -2.819 1.00 0.00 H new ATOM 0 HE1 HIS A 58 14.284 5.616 -0.406 1.00 0.00 H new ATOM 0 HE2 HIS A 58 14.332 4.325 -2.600 1.00 0.00 H new ATOM 799 N ARG A 59 9.536 0.913 2.183 1.00 0.00 N ATOM 800 CA ARG A 59 8.426 0.531 3.048 1.00 0.00 C ATOM 801 C ARG A 59 7.760 1.764 3.654 1.00 0.00 C ATOM 802 O ARG A 59 8.372 2.826 3.753 1.00 0.00 O ATOM 803 CB ARG A 59 8.914 -0.397 4.161 1.00 0.00 C ATOM 804 CG ARG A 59 9.123 -1.833 3.709 1.00 0.00 C ATOM 805 CD ARG A 59 9.924 -2.627 4.729 1.00 0.00 C ATOM 806 NE ARG A 59 10.746 -3.656 4.098 1.00 0.00 N ATOM 807 CZ ARG A 59 11.555 -4.466 4.772 1.00 0.00 C ATOM 808 NH1 ARG A 59 11.648 -4.368 6.091 1.00 0.00 N ATOM 809 NH2 ARG A 59 12.271 -5.378 4.127 1.00 0.00 N ATOM 0 H ARG A 59 10.448 0.906 2.640 1.00 0.00 H new ATOM 0 HA ARG A 59 7.691 0.003 2.441 1.00 0.00 H new ATOM 0 HB2 ARG A 59 9.852 -0.010 4.560 1.00 0.00 H new ATOM 0 HB3 ARG A 59 8.191 -0.383 4.977 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.156 -2.311 3.553 1.00 0.00 H new ATOM 0 HG3 ARG A 59 9.642 -1.842 2.750 1.00 0.00 H new ATOM 0 HD2 ARG A 59 10.563 -1.949 5.295 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.243 -3.093 5.441 1.00 0.00 H new ATOM 0 HE ARG A 59 10.696 -3.758 3.084 1.00 0.00 H new ATOM 0 HH11 ARG A 59 11.098 -3.669 6.591 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.270 -4.991 6.606 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.201 -5.458 3.113 1.00 0.00 H new ATOM 0 HH22 ARG A 59 12.892 -5.999 4.646 1.00 0.00 H new ATOM 823 N GLY A 60 6.502 1.613 4.057 1.00 0.00 N ATOM 824 CA GLY A 60 5.774 2.721 4.647 1.00 0.00 C ATOM 825 C GLY A 60 4.279 2.476 4.689 1.00 0.00 C ATOM 826 O GLY A 60 3.788 1.491 4.135 1.00 0.00 O ATOM 0 H GLY A 60 5.974 0.743 3.985 1.00 0.00 H new ATOM 0 HA2 GLY A 60 6.139 2.894 5.659 1.00 0.00 H new ATOM 0 HA3 GLY A 60 5.974 3.628 4.077 1.00 0.00 H new ATOM 830 N LEU A 61 3.553 3.371 5.348 1.00 0.00 N ATOM 831 CA LEU A 61 2.104 3.247 5.462 1.00 0.00 C ATOM 832 C LEU A 61 1.413 3.749 4.198 1.00 0.00 C ATOM 833 O LEU A 61 1.657 4.869 3.748 1.00 0.00 O ATOM 834 CB LEU A 61 1.599 4.027 6.677 1.00 0.00 C ATOM 835 CG LEU A 61 1.878 3.398 8.042 1.00 0.00 C ATOM 836 CD1 LEU A 61 1.465 4.343 9.160 1.00 0.00 C ATOM 837 CD2 LEU A 61 1.155 2.065 8.173 1.00 0.00 C ATOM 0 H LEU A 61 3.944 4.191 5.812 1.00 0.00 H new ATOM 0 HA LEU A 61 1.864 2.192 5.590 1.00 0.00 H new ATOM 0 HB2 LEU A 61 2.048 5.020 6.658 1.00 0.00 H new ATOM 0 HB3 LEU A 61 0.522 4.162 6.575 1.00 0.00 H new ATOM 0 HG LEU A 61 2.950 3.217 8.125 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.671 3.878 10.124 1.00 0.00 H new ATOM 0 HD12 LEU A 61 2.028 5.272 9.077 1.00 0.00 H new ATOM 0 HD13 LEU A 61 0.399 4.557 9.081 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.365 1.632 9.151 1.00 0.00 H new ATOM 0 HD22 LEU A 61 0.081 2.222 8.069 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.500 1.386 7.393 1.00 0.00 H new ATOM 849 N VAL A 62 0.548 2.915 3.630 1.00 0.00 N ATOM 850 CA VAL A 62 -0.180 3.275 2.420 1.00 0.00 C ATOM 851 C VAL A 62 -1.679 3.362 2.686 1.00 0.00 C ATOM 852 O VAL A 62 -2.205 2.755 3.619 1.00 0.00 O ATOM 853 CB VAL A 62 0.071 2.259 1.290 1.00 0.00 C ATOM 854 CG1 VAL A 62 1.431 2.496 0.651 1.00 0.00 C ATOM 855 CG2 VAL A 62 -0.038 0.837 1.819 1.00 0.00 C ATOM 0 H VAL A 62 0.334 1.985 3.989 1.00 0.00 H new ATOM 0 HA VAL A 62 0.189 4.252 2.108 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.692 2.397 0.524 1.00 0.00 H new ATOM 0 HG11 VAL A 62 1.591 1.769 -0.145 1.00 0.00 H new ATOM 0 HG12 VAL A 62 1.467 3.503 0.235 1.00 0.00 H new ATOM 0 HG13 VAL A 62 2.211 2.386 1.404 1.00 0.00 H new ATOM 0 HG21 VAL A 62 0.142 0.132 1.007 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.702 0.683 2.604 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -1.037 0.675 2.225 1.00 0.00 H new ATOM 865 N PRO A 63 -2.385 4.136 1.848 1.00 0.00 N ATOM 866 CA PRO A 63 -3.834 4.320 1.972 1.00 0.00 C ATOM 867 C PRO A 63 -4.611 3.057 1.617 1.00 0.00 C ATOM 868 O PRO A 63 -4.405 2.467 0.558 1.00 0.00 O ATOM 869 CB PRO A 63 -4.137 5.434 0.967 1.00 0.00 C ATOM 870 CG PRO A 63 -3.041 5.345 -0.040 1.00 0.00 C ATOM 871 CD PRO A 63 -1.823 4.889 0.714 1.00 0.00 C ATOM 0 HA PRO A 63 -4.129 4.557 2.994 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -5.113 5.294 0.503 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -4.152 6.411 1.451 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -3.295 4.641 -0.833 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -2.867 6.311 -0.515 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -1.179 4.263 0.096 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -1.220 5.732 1.051 1.00 0.00 H new ATOM 879 N ALA A 64 -5.506 2.649 2.511 1.00 0.00 N ATOM 880 CA ALA A 64 -6.316 1.457 2.291 1.00 0.00 C ATOM 881 C ALA A 64 -7.618 1.803 1.575 1.00 0.00 C ATOM 882 O ALA A 64 -8.530 0.979 1.491 1.00 0.00 O ATOM 883 CB ALA A 64 -6.608 0.765 3.614 1.00 0.00 C ATOM 0 H ALA A 64 -5.688 3.126 3.394 1.00 0.00 H new ATOM 0 HA ALA A 64 -5.751 0.776 1.655 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -7.214 -0.123 3.434 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -5.670 0.475 4.088 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -7.150 1.447 4.269 1.00 0.00 H new ATOM 889 N HIS A 65 -7.698 3.026 1.060 1.00 0.00 N ATOM 890 CA HIS A 65 -8.889 3.480 0.351 1.00 0.00 C ATOM 891 C HIS A 65 -8.570 3.779 -1.110 1.00 0.00 C ATOM 892 O HIS A 65 -9.445 3.712 -1.974 1.00 0.00 O ATOM 893 CB HIS A 65 -9.465 4.726 1.025 1.00 0.00 C ATOM 894 CG HIS A 65 -8.480 5.847 1.154 1.00 0.00 C ATOM 895 ND1 HIS A 65 -7.469 5.856 2.091 1.00 0.00 N ATOM 896 CD2 HIS A 65 -8.355 7.000 0.456 1.00 0.00 C ATOM 897 CE1 HIS A 65 -6.765 6.966 1.965 1.00 0.00 C ATOM 898 NE2 HIS A 65 -7.282 7.678 0.980 1.00 0.00 N ATOM 0 H HIS A 65 -6.953 3.720 1.120 1.00 0.00 H new ATOM 0 HA HIS A 65 -9.630 2.681 0.387 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -10.325 5.073 0.453 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -9.829 4.457 2.017 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -8.982 7.326 -0.361 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.911 7.244 2.565 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -6.940 8.584 0.660 1.00 0.00 H new ATOM 906 N LEU A 66 -7.312 4.110 -1.380 1.00 0.00 N ATOM 907 CA LEU A 66 -6.877 4.420 -2.738 1.00 0.00 C ATOM 908 C LEU A 66 -6.517 3.148 -3.499 1.00 0.00 C ATOM 909 O LEU A 66 -6.692 3.069 -4.715 1.00 0.00 O ATOM 910 CB LEU A 66 -5.675 5.366 -2.706 1.00 0.00 C ATOM 911 CG LEU A 66 -5.912 6.730 -2.057 1.00 0.00 C ATOM 912 CD1 LEU A 66 -4.614 7.518 -1.981 1.00 0.00 C ATOM 913 CD2 LEU A 66 -6.968 7.511 -2.827 1.00 0.00 C ATOM 0 H LEU A 66 -6.575 4.171 -0.677 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.703 4.909 -3.255 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -4.862 4.870 -2.176 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -5.337 5.527 -3.730 1.00 0.00 H new ATOM 0 HG LEU A 66 -6.275 6.569 -1.042 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -4.803 8.486 -1.516 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -3.887 6.965 -1.386 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -4.220 7.669 -2.986 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -7.124 8.479 -2.351 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -6.633 7.661 -3.853 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -7.904 6.953 -2.829 1.00 0.00 H new ATOM 925 N LEU A 67 -6.015 2.154 -2.774 1.00 0.00 N ATOM 926 CA LEU A 67 -5.632 0.883 -3.380 1.00 0.00 C ATOM 927 C LEU A 67 -6.852 0.157 -3.938 1.00 0.00 C ATOM 928 O LEU A 67 -7.991 0.523 -3.649 1.00 0.00 O ATOM 929 CB LEU A 67 -4.923 -0.001 -2.353 1.00 0.00 C ATOM 930 CG LEU A 67 -3.523 0.448 -1.933 1.00 0.00 C ATOM 931 CD1 LEU A 67 -2.919 -0.538 -0.945 1.00 0.00 C ATOM 932 CD2 LEU A 67 -2.625 0.602 -3.152 1.00 0.00 C ATOM 0 H LEU A 67 -5.864 2.203 -1.766 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.949 1.092 -4.203 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -5.547 -0.059 -1.461 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -4.853 -1.010 -2.759 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.606 1.417 -1.442 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.923 -0.201 -0.658 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -3.551 -0.599 -0.059 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -2.850 -1.522 -1.409 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.633 0.922 -2.835 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.549 -0.353 -3.671 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -3.049 1.348 -3.824 1.00 0.00 H new ATOM 944 N ASP A 68 -6.604 -0.876 -4.736 1.00 0.00 N ATOM 945 CA ASP A 68 -7.682 -1.657 -5.332 1.00 0.00 C ATOM 946 C ASP A 68 -7.407 -3.152 -5.200 1.00 0.00 C ATOM 947 O ASP A 68 -6.280 -3.606 -5.399 1.00 0.00 O ATOM 948 CB ASP A 68 -7.856 -1.286 -6.805 1.00 0.00 C ATOM 949 CG ASP A 68 -9.230 -1.644 -7.335 1.00 0.00 C ATOM 950 OD1 ASP A 68 -9.627 -2.821 -7.207 1.00 0.00 O ATOM 951 OD2 ASP A 68 -9.910 -0.747 -7.878 1.00 0.00 O ATOM 0 H ASP A 68 -5.667 -1.192 -4.985 1.00 0.00 H new ATOM 0 HA ASP A 68 -8.603 -1.426 -4.797 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -7.690 -0.216 -6.929 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -7.097 -1.797 -7.397 1.00 0.00 H new ATOM 956 N HIS A 69 -8.444 -3.912 -4.863 1.00 0.00 N ATOM 957 CA HIS A 69 -8.314 -5.356 -4.704 1.00 0.00 C ATOM 958 C HIS A 69 -8.468 -6.066 -6.045 1.00 0.00 C ATOM 959 O HIS A 69 -9.578 -6.214 -6.556 1.00 0.00 O ATOM 960 CB HIS A 69 -9.357 -5.877 -3.715 1.00 0.00 C ATOM 961 CG HIS A 69 -9.277 -5.233 -2.365 1.00 0.00 C ATOM 962 ND1 HIS A 69 -9.595 -3.910 -2.142 1.00 0.00 N ATOM 963 CD2 HIS A 69 -8.915 -5.739 -1.163 1.00 0.00 C ATOM 964 CE1 HIS A 69 -9.430 -3.629 -0.862 1.00 0.00 C ATOM 965 NE2 HIS A 69 -9.018 -4.722 -0.246 1.00 0.00 N ATOM 0 H HIS A 69 -9.383 -3.552 -4.695 1.00 0.00 H new ATOM 0 HA HIS A 69 -7.318 -5.566 -4.314 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -10.352 -5.712 -4.129 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -9.233 -6.954 -3.603 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -8.603 -6.753 -0.962 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -9.603 -2.669 -0.398 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -8.810 -4.798 0.750 1.00 0.00 H new ATOM 973 N MET A 70 -7.347 -6.503 -6.610 1.00 0.00 N ATOM 974 CA MET A 70 -7.358 -7.198 -7.892 1.00 0.00 C ATOM 975 C MET A 70 -7.990 -8.579 -7.756 1.00 0.00 C ATOM 976 O MET A 70 -8.758 -9.008 -8.617 1.00 0.00 O ATOM 977 CB MET A 70 -5.935 -7.327 -8.439 1.00 0.00 C ATOM 978 CG MET A 70 -5.322 -6.000 -8.856 1.00 0.00 C ATOM 979 SD MET A 70 -4.419 -5.199 -7.517 1.00 0.00 S ATOM 980 CE MET A 70 -2.984 -6.263 -7.392 1.00 0.00 C ATOM 0 H MET A 70 -6.420 -6.388 -6.200 1.00 0.00 H new ATOM 0 HA MET A 70 -7.956 -6.611 -8.590 1.00 0.00 H new ATOM 0 HB2 MET A 70 -5.303 -7.787 -7.680 1.00 0.00 H new ATOM 0 HB3 MET A 70 -5.944 -7.999 -9.297 1.00 0.00 H new ATOM 0 HG2 MET A 70 -4.647 -6.164 -9.696 1.00 0.00 H new ATOM 0 HG3 MET A 70 -6.111 -5.334 -9.206 1.00 0.00 H new ATOM 0 HE1 MET A 70 -2.180 -5.731 -6.883 1.00 0.00 H new ATOM 0 HE2 MET A 70 -3.243 -7.158 -6.826 1.00 0.00 H new ATOM 0 HE3 MET A 70 -2.655 -6.549 -8.391 1.00 0.00 H new