USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 160 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 Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 MET CE :methyl 143:sc= -0.78 (180deg=-3.22!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -53:sc= 0.161 USER MOD Single : A 27 HIS : no HE2:sc= 0.00317 X(o=0.0032,f=-0.054) USER MOD ----------------------------------------------------------------- ATOM 71 N CYS A 5 4.864 3.287 -8.699 1.00 0.00 N ATOM 72 CA CYS A 5 3.566 3.895 -8.433 1.00 0.00 C ATOM 73 C CYS A 5 3.470 4.358 -6.982 1.00 0.00 C ATOM 74 O CYS A 5 4.467 4.382 -6.260 1.00 0.00 O ATOM 75 CB CYS A 5 2.442 2.904 -8.739 1.00 0.00 C ATOM 76 SG CYS A 5 2.664 1.986 -10.297 1.00 0.00 S ATOM 0 HA CYS A 5 3.460 4.765 -9.082 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.367 2.192 -7.918 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.496 3.445 -8.780 1.00 0.00 H new ATOM 81 N TRP A 6 2.264 4.723 -6.562 1.00 0.00 N ATOM 82 CA TRP A 6 2.037 5.185 -5.197 1.00 0.00 C ATOM 83 C TRP A 6 0.601 4.915 -4.763 1.00 0.00 C ATOM 84 O TRP A 6 0.354 4.484 -3.637 1.00 0.00 O ATOM 85 CB TRP A 6 2.345 6.679 -5.085 1.00 0.00 C ATOM 86 CG TRP A 6 3.060 7.044 -3.820 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.394 7.304 -3.678 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.481 7.189 -2.518 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.678 7.601 -2.367 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.522 7.538 -1.636 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.185 7.059 -2.013 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.304 7.757 -0.278 1.00 0.00 C ATOM 93 CZ3 TRP A 6 0.970 7.277 -0.666 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.025 7.623 0.189 1.00 0.00 C ATOM 0 H TRP A 6 1.428 4.708 -7.147 1.00 0.00 H new ATOM 0 HA TRP A 6 2.706 4.633 -4.537 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.952 6.983 -5.938 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.412 7.240 -5.142 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.118 7.280 -4.479 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.601 7.831 -1.998 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.366 6.793 -2.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.116 8.023 0.383 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.028 7.179 -0.265 1.00 0.00 H new ATOM 0 HH2 TRP A 6 1.824 7.787 1.237 1.00 0.00 H new ATOM 105 N TYR A 7 -0.343 5.170 -5.663 1.00 0.00 N ATOM 106 CA TYR A 7 -1.755 4.956 -5.371 1.00 0.00 C ATOM 107 C TYR A 7 -2.621 5.315 -6.575 1.00 0.00 C ATOM 108 O TYR A 7 -2.118 5.500 -7.684 1.00 0.00 O ATOM 109 CB TYR A 7 -2.178 5.786 -4.158 1.00 0.00 C ATOM 110 CG TYR A 7 -3.044 5.027 -3.178 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.577 3.879 -2.551 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.330 5.460 -2.877 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.365 3.183 -1.655 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.125 4.771 -1.982 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.638 3.633 -1.374 1.00 0.00 C ATOM 116 OH TYR A 7 -5.426 2.943 -0.481 1.00 0.00 O ATOM 0 H TYR A 7 -0.155 5.525 -6.601 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.897 3.899 -5.147 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.286 6.141 -3.642 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.720 6.667 -4.502 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.580 3.524 -2.768 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.714 6.351 -3.351 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.986 2.292 -1.177 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.122 5.121 -1.760 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.293 3.392 -0.394 1.00 0.00 H new ATOM 126 N THR A 8 -3.927 5.414 -6.347 1.00 0.00 N ATOM 127 CA THR A 8 -4.864 5.751 -7.411 1.00 0.00 C ATOM 128 C THR A 8 -5.219 7.234 -7.383 1.00 0.00 C ATOM 129 O THR A 8 -6.286 7.637 -7.848 1.00 0.00 O ATOM 130 CB THR A 8 -6.159 4.924 -7.303 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.850 3.580 -6.916 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.909 4.916 -8.626 1.00 0.00 C ATOM 0 H THR A 8 -4.359 5.266 -5.435 1.00 0.00 H new ATOM 0 HA THR A 8 -4.369 5.516 -8.353 1.00 0.00 H new ATOM 0 HB THR A 8 -6.795 5.383 -6.546 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.678 3.061 -6.848 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.820 4.326 -8.524 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.168 5.938 -8.904 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.278 4.479 -9.400 1.00 0.00 H new ATOM 140 N LEU A 9 -4.318 8.042 -6.835 1.00 0.00 N ATOM 141 CA LEU A 9 -4.535 9.482 -6.746 1.00 0.00 C ATOM 142 C LEU A 9 -4.678 10.097 -8.135 1.00 0.00 C ATOM 143 O LEU A 9 -5.343 11.119 -8.306 1.00 0.00 O ATOM 144 CB LEU A 9 -3.379 10.147 -5.997 1.00 0.00 C ATOM 145 CG LEU A 9 -3.587 10.363 -4.498 1.00 0.00 C ATOM 146 CD1 LEU A 9 -3.509 9.039 -3.752 1.00 0.00 C ATOM 147 CD2 LEU A 9 -2.561 11.345 -3.953 1.00 0.00 C ATOM 0 H LEU A 9 -3.430 7.725 -6.446 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.461 9.652 -6.196 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.485 9.539 -6.136 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.181 11.114 -6.459 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.581 10.785 -4.346 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.659 9.212 -2.686 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.282 8.366 -4.123 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.529 8.589 -3.912 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.724 11.486 -2.885 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.558 10.952 -4.118 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.665 12.301 -4.466 1.00 0.00 H new ATOM 159 N ALA A 10 -4.050 9.468 -9.123 1.00 0.00 N ATOM 160 CA ALA A 10 -4.111 9.951 -10.496 1.00 0.00 C ATOM 161 C ALA A 10 -3.436 11.312 -10.630 1.00 0.00 C ATOM 162 O ALA A 10 -4.081 12.304 -10.968 1.00 0.00 O ATOM 163 CB ALA A 10 -5.556 10.028 -10.966 1.00 0.00 C ATOM 0 H ALA A 10 -3.493 8.623 -8.998 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.573 9.244 -11.127 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.586 10.390 -11.994 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.008 9.037 -10.918 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.111 10.712 -10.324 1.00 0.00 H new ATOM 169 N MET A 11 -2.135 11.351 -10.361 1.00 0.00 N ATOM 170 CA MET A 11 -1.373 12.592 -10.452 1.00 0.00 C ATOM 171 C MET A 11 -1.285 13.071 -11.897 1.00 0.00 C ATOM 172 O MET A 11 -1.954 14.029 -12.286 1.00 0.00 O ATOM 173 CB MET A 11 0.032 12.395 -9.881 1.00 0.00 C ATOM 174 CG MET A 11 0.050 12.147 -8.381 1.00 0.00 C ATOM 175 SD MET A 11 1.655 11.577 -7.790 1.00 0.00 S ATOM 176 CE MET A 11 1.256 9.904 -7.288 1.00 0.00 C ATOM 0 H MET A 11 -1.587 10.539 -10.079 1.00 0.00 H new ATOM 0 HA MET A 11 -1.892 13.352 -9.867 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.506 11.553 -10.386 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.632 13.278 -10.102 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.218 13.067 -7.861 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.709 11.406 -8.130 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.150 9.418 -6.898 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.490 9.930 -6.513 1.00 0.00 H new ATOM 0 HE3 MET A 11 0.884 9.345 -8.147 1.00 0.00 H new ATOM 186 N CYS A 12 -0.456 12.399 -12.689 1.00 0.00 N ATOM 187 CA CYS A 12 -0.279 12.756 -14.091 1.00 0.00 C ATOM 188 C CYS A 12 -1.626 12.851 -14.802 1.00 0.00 C ATOM 189 O CYS A 12 -2.609 12.248 -14.375 1.00 0.00 O ATOM 190 CB CYS A 12 0.610 11.727 -14.793 1.00 0.00 C ATOM 191 SG CYS A 12 -0.210 10.132 -15.112 1.00 0.00 S ATOM 0 H CYS A 12 0.104 11.603 -12.383 1.00 0.00 H new ATOM 0 HA CYS A 12 0.204 13.732 -14.134 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.952 12.144 -15.740 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.497 11.552 -14.183 1.00 0.00 H new ATOM 196 N GLY A 13 -1.661 13.613 -15.891 1.00 0.00 N ATOM 197 CA GLY A 13 -2.891 13.774 -16.645 1.00 0.00 C ATOM 198 C GLY A 13 -3.690 14.983 -16.200 1.00 0.00 C ATOM 199 O GLY A 13 -4.523 15.493 -16.948 1.00 0.00 O ATOM 0 H GLY A 13 -0.860 14.122 -16.265 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.654 13.869 -17.705 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.502 12.878 -16.534 1.00 0.00 H new ATOM 203 N ALA A 14 -3.436 15.442 -14.979 1.00 0.00 N ATOM 204 CA ALA A 14 -4.138 16.598 -14.436 1.00 0.00 C ATOM 205 C ALA A 14 -3.197 17.789 -14.285 1.00 0.00 C ATOM 206 O ALA A 14 -3.415 18.662 -13.446 1.00 0.00 O ATOM 207 CB ALA A 14 -4.772 16.251 -13.098 1.00 0.00 C ATOM 0 H ALA A 14 -2.749 15.031 -14.347 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.926 16.876 -15.136 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.293 17.124 -12.705 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.482 15.435 -13.233 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.996 15.945 -12.396 1.00 0.00 H new ATOM 213 N GLY A 15 -2.150 17.818 -15.104 1.00 0.00 N ATOM 214 CA GLY A 15 -1.191 18.906 -15.044 1.00 0.00 C ATOM 215 C GLY A 15 0.100 18.504 -14.360 1.00 0.00 C ATOM 216 O GLY A 15 1.125 19.170 -14.512 1.00 0.00 O ATOM 0 H GLY A 15 -1.949 17.108 -15.808 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.971 19.249 -16.055 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.634 19.748 -14.511 1.00 0.00 H new ATOM 220 N TYR A 16 0.052 17.413 -13.603 1.00 0.00 N ATOM 221 CA TYR A 16 1.227 16.926 -12.890 1.00 0.00 C ATOM 222 C TYR A 16 2.366 16.625 -13.858 1.00 0.00 C ATOM 223 O TYR A 16 3.540 16.789 -13.524 1.00 0.00 O ATOM 224 CB TYR A 16 0.878 15.670 -12.089 1.00 0.00 C ATOM 225 CG TYR A 16 0.593 15.943 -10.629 1.00 0.00 C ATOM 226 CD1 TYR A 16 1.623 15.999 -9.698 1.00 0.00 C ATOM 227 CD2 TYR A 16 -0.707 16.145 -10.181 1.00 0.00 C ATOM 228 CE1 TYR A 16 1.367 16.247 -8.364 1.00 0.00 C ATOM 229 CE2 TYR A 16 -0.972 16.395 -8.849 1.00 0.00 C ATOM 230 CZ TYR A 16 0.068 16.445 -7.944 1.00 0.00 C ATOM 231 OH TYR A 16 -0.192 16.693 -6.615 1.00 0.00 O ATOM 0 H TYR A 16 -0.787 16.850 -13.467 1.00 0.00 H new ATOM 0 HA TYR A 16 1.555 17.708 -12.204 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.006 15.193 -12.538 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.703 14.961 -12.163 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.641 15.846 -10.023 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.524 16.106 -10.887 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.179 16.286 -7.653 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -1.988 16.551 -8.518 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.156 16.810 -6.487 1.00 0.00 H new ATOM 241 N ASP A 17 2.012 16.184 -15.060 1.00 0.00 N ATOM 242 CA ASP A 17 3.003 15.861 -16.080 1.00 0.00 C ATOM 243 C ASP A 17 2.759 16.669 -17.350 1.00 0.00 C ATOM 244 O ASP A 17 1.889 17.539 -17.387 1.00 0.00 O ATOM 245 CB ASP A 17 2.970 14.365 -16.398 1.00 0.00 C ATOM 246 CG ASP A 17 3.342 13.511 -15.202 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.689 13.650 -14.147 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.288 12.703 -15.321 1.00 0.00 O ATOM 0 H ASP A 17 1.045 16.042 -15.352 1.00 0.00 H new ATOM 0 HA ASP A 17 3.987 16.120 -15.690 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.972 14.091 -16.740 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.657 14.156 -17.218 1.00 0.00 H new ATOM 253 N SER A 18 3.534 16.376 -18.390 1.00 0.00 N ATOM 254 CA SER A 18 3.406 17.079 -19.661 1.00 0.00 C ATOM 255 C SER A 18 2.301 16.463 -20.513 1.00 0.00 C ATOM 256 O SER A 18 2.649 15.504 -21.201 1.00 0.00 O ATOM 257 CB SER A 18 4.733 17.045 -20.423 1.00 0.00 C ATOM 258 OG SER A 18 5.611 18.057 -19.961 1.00 0.00 O ATOM 0 H SER A 18 4.257 15.657 -18.377 1.00 0.00 H new ATOM 0 HA SER A 18 3.143 18.116 -19.450 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.202 16.069 -20.301 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.548 17.178 -21.489 1.00 0.00 H new ATOM 0 HG SER A 18 6.452 18.014 -20.462 1.00 0.00 H new ATOM 263 N GLY A 19 1.155 16.453 -19.812 1.00 0.00 N ATOM 264 CA GLY A 19 0.251 15.319 -19.869 1.00 0.00 C ATOM 265 C GLY A 19 0.925 14.066 -20.392 1.00 0.00 C ATOM 266 O GLY A 19 0.747 13.694 -21.553 1.00 0.00 O ATOM 0 H GLY A 19 0.845 17.215 -19.208 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.147 15.125 -18.873 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.597 15.566 -20.508 1.00 0.00 H new ATOM 270 N THR A 20 1.704 13.413 -19.535 1.00 0.00 N ATOM 271 CA THR A 20 2.410 12.196 -19.918 1.00 0.00 C ATOM 272 C THR A 20 2.637 11.291 -18.713 1.00 0.00 C ATOM 273 O THR A 20 2.987 11.759 -17.629 1.00 0.00 O ATOM 274 CB THR A 20 3.768 12.516 -20.569 1.00 0.00 C ATOM 275 OG1 THR A 20 4.297 11.344 -21.199 1.00 0.00 O ATOM 276 CG2 THR A 20 4.757 13.032 -19.534 1.00 0.00 C ATOM 0 H THR A 20 1.862 13.707 -18.571 1.00 0.00 H new ATOM 0 HA THR A 20 1.781 11.680 -20.643 1.00 0.00 H new ATOM 0 HB THR A 20 3.613 13.292 -21.318 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.160 11.556 -21.612 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.709 13.251 -20.018 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.365 13.940 -19.077 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.907 12.275 -18.765 1.00 0.00 H new ATOM 284 N CYS A 21 2.437 9.992 -18.909 1.00 0.00 N ATOM 285 CA CYS A 21 2.621 9.019 -17.838 1.00 0.00 C ATOM 286 C CYS A 21 3.474 7.845 -18.310 1.00 0.00 C ATOM 287 O CYS A 21 4.001 7.855 -19.423 1.00 0.00 O ATOM 288 CB CYS A 21 1.265 8.512 -17.344 1.00 0.00 C ATOM 289 SG CYS A 21 0.036 9.827 -17.064 1.00 0.00 S ATOM 0 H CYS A 21 2.147 9.588 -19.800 1.00 0.00 H new ATOM 0 HA CYS A 21 3.138 9.514 -17.016 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.866 7.806 -18.072 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.411 7.962 -16.414 1.00 0.00 H new ATOM 294 N ASP A 22 3.605 6.836 -17.457 1.00 0.00 N ATOM 295 CA ASP A 22 4.392 5.654 -17.786 1.00 0.00 C ATOM 296 C ASP A 22 3.915 4.443 -16.990 1.00 0.00 C ATOM 297 O ASP A 22 3.234 3.566 -17.522 1.00 0.00 O ATOM 298 CB ASP A 22 5.875 5.909 -17.510 1.00 0.00 C ATOM 299 CG ASP A 22 6.683 6.064 -18.783 1.00 0.00 C ATOM 300 OD1 ASP A 22 6.582 7.132 -19.424 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.416 5.118 -19.139 1.00 0.00 O ATOM 0 H ASP A 22 3.176 6.813 -16.532 1.00 0.00 H new ATOM 0 HA ASP A 22 4.258 5.444 -18.847 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.979 6.810 -16.905 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.280 5.083 -16.925 1.00 0.00 H new ATOM 306 N TYR A 23 4.277 4.402 -15.712 1.00 0.00 N ATOM 307 CA TYR A 23 3.889 3.298 -14.843 1.00 0.00 C ATOM 308 C TYR A 23 2.375 3.256 -14.658 1.00 0.00 C ATOM 309 O TYR A 23 1.801 2.205 -14.375 1.00 0.00 O ATOM 310 CB TYR A 23 4.577 3.425 -13.483 1.00 0.00 C ATOM 311 CG TYR A 23 6.044 3.777 -13.578 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.924 2.986 -14.306 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.551 4.903 -12.939 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.265 3.304 -14.394 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.891 5.229 -13.023 1.00 0.00 C ATOM 316 CZ TYR A 23 8.744 4.426 -13.751 1.00 0.00 C ATOM 317 OH TYR A 23 10.079 4.747 -13.838 1.00 0.00 O ATOM 0 H TYR A 23 4.839 5.121 -15.255 1.00 0.00 H new ATOM 0 HA TYR A 23 4.205 2.368 -15.317 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.066 4.188 -12.896 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.472 2.484 -12.943 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.553 2.107 -14.812 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.886 5.533 -12.367 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.935 2.677 -14.963 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.268 6.108 -12.521 1.00 0.00 H new ATOM 0 HH TYR A 23 10.252 5.567 -13.330 1.00 0.00 H new ATOM 327 N MET A 24 1.734 4.409 -14.820 1.00 0.00 N ATOM 328 CA MET A 24 0.286 4.506 -14.673 1.00 0.00 C ATOM 329 C MET A 24 -0.425 3.661 -15.725 1.00 0.00 C ATOM 330 O MET A 24 -1.387 2.956 -15.422 1.00 0.00 O ATOM 331 CB MET A 24 -0.163 5.964 -14.784 1.00 0.00 C ATOM 332 CG MET A 24 0.193 6.804 -13.568 1.00 0.00 C ATOM 333 SD MET A 24 1.834 7.542 -13.691 1.00 0.00 S ATOM 334 CE MET A 24 2.767 6.478 -12.594 1.00 0.00 C ATOM 0 H MET A 24 2.194 5.289 -15.053 1.00 0.00 H new ATOM 0 HA MET A 24 0.020 4.126 -13.687 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.292 6.409 -15.669 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.243 5.993 -14.932 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.548 7.594 -13.447 1.00 0.00 H new ATOM 0 HG3 MET A 24 0.145 6.182 -12.674 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.767 6.324 -13.000 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.842 6.944 -11.612 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.261 5.517 -12.502 1.00 0.00 H new ATOM 344 N TYR A 25 0.055 3.737 -16.961 1.00 0.00 N ATOM 345 CA TYR A 25 -0.537 2.981 -18.059 1.00 0.00 C ATOM 346 C TYR A 25 -0.322 1.483 -17.866 1.00 0.00 C ATOM 347 O TYR A 25 -0.907 0.665 -18.576 1.00 0.00 O ATOM 348 CB TYR A 25 0.063 3.426 -19.394 1.00 0.00 C ATOM 349 CG TYR A 25 -0.528 4.713 -19.924 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.525 5.870 -19.154 1.00 0.00 C ATOM 351 CD2 TYR A 25 -1.090 4.772 -21.193 1.00 0.00 C ATOM 352 CE1 TYR A 25 -1.064 7.048 -19.634 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.630 5.946 -21.681 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.615 7.081 -20.898 1.00 0.00 C ATOM 355 OH TYR A 25 -2.153 8.253 -21.380 1.00 0.00 O ATOM 0 H TYR A 25 0.852 4.314 -17.228 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.609 3.178 -18.067 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.139 3.552 -19.275 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.086 2.637 -20.131 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.094 5.848 -18.164 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.105 3.885 -21.809 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -1.054 7.938 -19.023 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.062 5.975 -22.671 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.498 8.106 -22.285 1.00 0.00 H new ATOM 365 N SER A 26 0.520 1.132 -16.900 1.00 0.00 N ATOM 366 CA SER A 26 0.815 -0.267 -16.614 1.00 0.00 C ATOM 367 C SER A 26 -0.215 -0.855 -15.654 1.00 0.00 C ATOM 368 O SER A 26 0.102 -1.724 -14.841 1.00 0.00 O ATOM 369 CB SER A 26 2.218 -0.404 -16.020 1.00 0.00 C ATOM 370 OG SER A 26 2.677 -1.742 -16.097 1.00 0.00 O ATOM 0 H SER A 26 1.010 1.797 -16.302 1.00 0.00 H new ATOM 0 HA SER A 26 0.770 -0.820 -17.552 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.907 0.251 -16.553 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.209 -0.079 -14.980 1.00 0.00 H new ATOM 0 HG SER A 26 2.016 -2.339 -15.689 1.00 0.00 H new ATOM 376 N HIS A 27 -1.450 -0.375 -15.755 1.00 0.00 N ATOM 377 CA HIS A 27 -2.529 -0.852 -14.896 1.00 0.00 C ATOM 378 C HIS A 27 -2.151 -0.717 -13.424 1.00 0.00 C ATOM 379 O HIS A 27 -2.239 -1.678 -12.659 1.00 0.00 O ATOM 380 CB HIS A 27 -2.858 -2.310 -15.219 1.00 0.00 C ATOM 381 CG HIS A 27 -4.301 -2.656 -15.017 1.00 0.00 C ATOM 382 ND1 HIS A 27 -4.884 -2.756 -13.771 1.00 0.00 N ATOM 383 CD2 HIS A 27 -5.281 -2.925 -15.911 1.00 0.00 C ATOM 384 CE1 HIS A 27 -6.159 -3.073 -13.908 1.00 0.00 C ATOM 385 NE2 HIS A 27 -6.425 -3.181 -15.197 1.00 0.00 N ATOM 0 H HIS A 27 -1.729 0.344 -16.423 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.410 -0.238 -15.084 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.585 -2.515 -16.254 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.246 -2.959 -14.593 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -4.405 -2.608 -12.882 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.181 -2.936 -16.986 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.864 -3.219 -13.103 1.00 0.00 H new ATOM 393 N CYS A 28 -1.730 0.481 -13.034 1.00 0.00 N ATOM 394 CA CYS A 28 -1.338 0.743 -11.654 1.00 0.00 C ATOM 395 C CYS A 28 -2.259 1.777 -11.014 1.00 0.00 C ATOM 396 O CYS A 28 -2.341 1.878 -9.789 1.00 0.00 O ATOM 397 CB CYS A 28 0.112 1.230 -11.598 1.00 0.00 C ATOM 398 SG CYS A 28 1.031 0.659 -10.133 1.00 0.00 S ATOM 0 H CYS A 28 -1.651 1.287 -13.655 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.423 -0.189 -11.095 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.632 0.893 -12.494 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.119 2.320 -11.616 1.00 0.00 H new ATOM 403 N PHE A 29 -2.950 2.544 -11.850 1.00 0.00 N ATOM 404 CA PHE A 29 -3.865 3.571 -11.366 1.00 0.00 C ATOM 405 C PHE A 29 -5.294 3.284 -11.819 1.00 0.00 C ATOM 406 O PHE A 29 -6.256 3.684 -11.165 1.00 0.00 O ATOM 407 CB PHE A 29 -3.428 4.950 -11.866 1.00 0.00 C ATOM 408 CG PHE A 29 -2.301 5.546 -11.070 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.111 4.856 -10.907 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.433 6.796 -10.487 1.00 0.00 C ATOM 411 CE1 PHE A 29 -0.073 5.402 -10.175 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.399 7.347 -9.755 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.217 6.650 -9.599 1.00 0.00 C ATOM 0 H PHE A 29 -2.894 2.474 -12.866 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.839 3.561 -10.276 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.123 4.870 -12.909 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.282 5.627 -11.835 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.993 3.881 -11.357 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.355 7.346 -10.606 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.850 4.854 -10.053 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.515 8.322 -9.305 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.593 7.079 -9.028 1.00 0.00 H new ATOM 423 N GLY A 30 -5.424 2.587 -12.944 1.00 0.00 N ATOM 424 CA GLY A 30 -6.737 2.258 -13.465 1.00 0.00 C ATOM 425 C GLY A 30 -7.312 3.365 -14.328 1.00 0.00 C ATOM 426 O GLY A 30 -8.526 3.566 -14.364 1.00 0.00 O ATOM 0 H GLY A 30 -4.643 2.245 -13.503 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.673 1.341 -14.051 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.415 2.059 -12.635 1.00 0.00 H new