USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=9 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 152:sc= -0.56 (180deg=-2.58!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -53:sc= 0.252 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.0022) USER MOD ----------------------------------------------------------------- ATOM 71 N CYS A 5 4.824 3.246 -8.776 1.00 0.00 N ATOM 72 CA CYS A 5 3.524 3.841 -8.492 1.00 0.00 C ATOM 73 C CYS A 5 3.453 4.327 -7.047 1.00 0.00 C ATOM 74 O CYS A 5 4.464 4.374 -6.347 1.00 0.00 O ATOM 75 CB CYS A 5 2.407 2.830 -8.757 1.00 0.00 C ATOM 76 SG CYS A 5 2.606 1.892 -10.306 1.00 0.00 S ATOM 0 HA CYS A 5 3.393 4.698 -9.153 1.00 0.00 H new ATOM 0 HB2 CYS A 5 2.361 2.129 -7.924 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.453 3.357 -8.784 1.00 0.00 H new ATOM 81 N TRP A 6 2.252 4.687 -6.609 1.00 0.00 N ATOM 82 CA TRP A 6 2.048 5.169 -5.247 1.00 0.00 C ATOM 83 C TRP A 6 0.618 4.911 -4.787 1.00 0.00 C ATOM 84 O TRP A 6 0.391 4.414 -3.683 1.00 0.00 O ATOM 85 CB TRP A 6 2.363 6.663 -5.161 1.00 0.00 C ATOM 86 CG TRP A 6 3.145 7.036 -3.938 1.00 0.00 C ATOM 87 CD1 TRP A 6 4.485 7.288 -3.867 1.00 0.00 C ATOM 88 CD2 TRP A 6 2.634 7.196 -2.610 1.00 0.00 C ATOM 89 NE1 TRP A 6 4.838 7.595 -2.575 1.00 0.00 N ATOM 90 CE2 TRP A 6 3.721 7.546 -1.785 1.00 0.00 C ATOM 91 CE3 TRP A 6 1.364 7.079 -2.038 1.00 0.00 C ATOM 92 CZ2 TRP A 6 3.574 7.779 -0.420 1.00 0.00 C ATOM 93 CZ3 TRP A 6 1.220 7.310 -0.683 1.00 0.00 C ATOM 94 CH2 TRP A 6 2.320 7.657 0.114 1.00 0.00 C ATOM 0 H TRP A 6 1.405 4.654 -7.176 1.00 0.00 H new ATOM 0 HA TRP A 6 2.725 4.624 -4.589 1.00 0.00 H new ATOM 0 HB2 TRP A 6 2.924 6.960 -6.047 1.00 0.00 H new ATOM 0 HB3 TRP A 6 1.429 7.225 -5.172 1.00 0.00 H new ATOM 0 HD1 TRP A 6 5.167 7.251 -4.703 1.00 0.00 H new ATOM 0 HE1 TRP A 6 5.780 7.823 -2.256 1.00 0.00 H new ATOM 0 HE3 TRP A 6 0.511 6.813 -2.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.420 8.047 0.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 0.243 7.222 -0.230 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.175 7.831 1.170 1.00 0.00 H new ATOM 105 N TYR A 7 -0.344 5.250 -5.638 1.00 0.00 N ATOM 106 CA TYR A 7 -1.753 5.056 -5.317 1.00 0.00 C ATOM 107 C TYR A 7 -2.632 5.331 -6.533 1.00 0.00 C ATOM 108 O TYR A 7 -2.142 5.433 -7.659 1.00 0.00 O ATOM 109 CB TYR A 7 -2.163 5.968 -4.160 1.00 0.00 C ATOM 110 CG TYR A 7 -3.039 5.286 -3.133 1.00 0.00 C ATOM 111 CD1 TYR A 7 -2.629 4.112 -2.512 1.00 0.00 C ATOM 112 CD2 TYR A 7 -4.275 5.815 -2.783 1.00 0.00 C ATOM 113 CE1 TYR A 7 -3.426 3.485 -1.574 1.00 0.00 C ATOM 114 CE2 TYR A 7 -5.077 5.196 -1.845 1.00 0.00 C ATOM 115 CZ TYR A 7 -4.649 4.031 -1.243 1.00 0.00 C ATOM 116 OH TYR A 7 -5.446 3.411 -0.309 1.00 0.00 O ATOM 0 H TYR A 7 -0.174 5.661 -6.556 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.892 4.017 -5.019 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.265 6.343 -3.668 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -2.692 6.833 -4.560 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.671 3.683 -2.767 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.614 6.726 -3.253 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.093 2.572 -1.102 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -6.035 5.622 -1.584 1.00 0.00 H new ATOM 0 HH TYR A 7 -6.272 3.925 -0.191 1.00 0.00 H new ATOM 126 N THR A 8 -3.935 5.453 -6.298 1.00 0.00 N ATOM 127 CA THR A 8 -4.884 5.716 -7.373 1.00 0.00 C ATOM 128 C THR A 8 -5.296 7.183 -7.394 1.00 0.00 C ATOM 129 O THR A 8 -6.391 7.524 -7.845 1.00 0.00 O ATOM 130 CB THR A 8 -6.144 4.842 -7.235 1.00 0.00 C ATOM 131 OG1 THR A 8 -5.782 3.524 -6.807 1.00 0.00 O ATOM 132 CG2 THR A 8 -6.895 4.763 -8.556 1.00 0.00 C ATOM 0 H THR A 8 -4.357 5.374 -5.373 1.00 0.00 H new ATOM 0 HA THR A 8 -4.381 5.469 -8.308 1.00 0.00 H new ATOM 0 HB THR A 8 -6.796 5.299 -6.491 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.589 2.975 -6.720 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.781 4.140 -8.434 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.195 5.765 -8.865 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.248 4.327 -9.317 1.00 0.00 H new ATOM 140 N LEU A 9 -4.415 8.048 -6.905 1.00 0.00 N ATOM 141 CA LEU A 9 -4.687 9.481 -6.869 1.00 0.00 C ATOM 142 C LEU A 9 -4.764 10.056 -8.280 1.00 0.00 C ATOM 143 O LEU A 9 -5.452 11.048 -8.520 1.00 0.00 O ATOM 144 CB LEU A 9 -3.605 10.206 -6.068 1.00 0.00 C ATOM 145 CG LEU A 9 -3.919 10.462 -4.594 1.00 0.00 C ATOM 146 CD1 LEU A 9 -2.795 9.944 -3.711 1.00 0.00 C ATOM 147 CD2 LEU A 9 -4.151 11.946 -4.348 1.00 0.00 C ATOM 0 H LEU A 9 -3.505 7.782 -6.528 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.651 9.631 -6.383 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.686 9.623 -6.127 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -3.406 11.164 -6.548 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.832 9.924 -4.338 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.036 10.135 -2.665 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.675 8.872 -3.866 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.866 10.453 -3.968 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.373 12.110 -3.294 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.256 12.504 -4.621 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.991 12.288 -4.953 1.00 0.00 H new ATOM 159 N ALA A 10 -4.054 9.425 -9.210 1.00 0.00 N ATOM 160 CA ALA A 10 -4.045 9.872 -10.597 1.00 0.00 C ATOM 161 C ALA A 10 -3.413 11.254 -10.725 1.00 0.00 C ATOM 162 O ALA A 10 -4.069 12.211 -11.135 1.00 0.00 O ATOM 163 CB ALA A 10 -5.459 9.882 -11.158 1.00 0.00 C ATOM 0 H ALA A 10 -3.478 8.603 -9.028 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.442 9.171 -11.174 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -5.437 10.218 -12.195 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.876 8.876 -11.111 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.079 10.559 -10.570 1.00 0.00 H new ATOM 169 N MET A 11 -2.136 11.350 -10.371 1.00 0.00 N ATOM 170 CA MET A 11 -1.416 12.616 -10.447 1.00 0.00 C ATOM 171 C MET A 11 -1.304 13.092 -11.892 1.00 0.00 C ATOM 172 O MET A 11 -1.963 14.053 -12.293 1.00 0.00 O ATOM 173 CB MET A 11 -0.021 12.472 -9.836 1.00 0.00 C ATOM 174 CG MET A 11 -0.037 12.206 -8.340 1.00 0.00 C ATOM 175 SD MET A 11 1.499 11.470 -7.748 1.00 0.00 S ATOM 176 CE MET A 11 0.916 9.868 -7.197 1.00 0.00 C ATOM 0 H MET A 11 -1.579 10.567 -10.029 1.00 0.00 H new ATOM 0 HA MET A 11 -1.978 13.359 -9.881 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.503 11.657 -10.336 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.547 13.382 -10.029 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.214 13.142 -7.810 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.868 11.543 -8.102 1.00 0.00 H new ATOM 0 HE1 MET A 11 1.753 9.292 -6.802 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.168 10.002 -6.416 1.00 0.00 H new ATOM 0 HE3 MET A 11 0.472 9.334 -8.037 1.00 0.00 H new ATOM 186 N CYS A 12 -0.467 12.415 -12.670 1.00 0.00 N ATOM 187 CA CYS A 12 -0.268 12.769 -14.070 1.00 0.00 C ATOM 188 C CYS A 12 -1.604 12.870 -14.801 1.00 0.00 C ATOM 189 O CYS A 12 -2.592 12.260 -14.397 1.00 0.00 O ATOM 190 CB CYS A 12 0.624 11.733 -14.758 1.00 0.00 C ATOM 191 SG CYS A 12 -0.194 10.136 -15.069 1.00 0.00 S ATOM 0 H CYS A 12 0.085 11.617 -12.354 1.00 0.00 H new ATOM 0 HA CYS A 12 0.221 13.742 -14.106 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.972 12.142 -15.707 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.507 11.563 -14.142 1.00 0.00 H new ATOM 196 N GLY A 13 -1.624 13.647 -15.880 1.00 0.00 N ATOM 197 CA GLY A 13 -2.843 13.815 -16.650 1.00 0.00 C ATOM 198 C GLY A 13 -3.647 15.021 -16.208 1.00 0.00 C ATOM 199 O GLY A 13 -4.462 15.544 -16.967 1.00 0.00 O ATOM 0 H GLY A 13 -0.818 14.163 -16.234 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.591 13.917 -17.706 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -3.456 12.919 -16.554 1.00 0.00 H new ATOM 203 N ALA A 14 -3.418 15.463 -14.975 1.00 0.00 N ATOM 204 CA ALA A 14 -4.127 16.616 -14.433 1.00 0.00 C ATOM 205 C ALA A 14 -3.192 17.809 -14.270 1.00 0.00 C ATOM 206 O ALA A 14 -3.421 18.679 -13.431 1.00 0.00 O ATOM 207 CB ALA A 14 -4.771 16.261 -13.101 1.00 0.00 C ATOM 0 H ALA A 14 -2.747 15.040 -14.333 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.909 16.895 -15.139 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.297 17.131 -12.708 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.478 15.444 -13.245 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.000 15.953 -12.395 1.00 0.00 H new ATOM 213 N GLY A 15 -2.136 17.842 -15.077 1.00 0.00 N ATOM 214 CA GLY A 15 -1.181 18.932 -15.005 1.00 0.00 C ATOM 215 C GLY A 15 0.107 18.530 -14.314 1.00 0.00 C ATOM 216 O GLY A 15 1.128 19.206 -14.446 1.00 0.00 O ATOM 0 H GLY A 15 -1.925 17.133 -15.779 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.955 19.280 -16.013 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.630 19.770 -14.471 1.00 0.00 H new ATOM 220 N TYR A 16 0.060 17.428 -13.573 1.00 0.00 N ATOM 221 CA TYR A 16 1.231 16.940 -12.855 1.00 0.00 C ATOM 222 C TYR A 16 2.365 16.612 -13.822 1.00 0.00 C ATOM 223 O TYR A 16 3.542 16.741 -13.482 1.00 0.00 O ATOM 224 CB TYR A 16 0.872 15.700 -12.035 1.00 0.00 C ATOM 225 CG TYR A 16 0.559 16.002 -10.586 1.00 0.00 C ATOM 226 CD1 TYR A 16 -0.706 16.431 -10.203 1.00 0.00 C ATOM 227 CD2 TYR A 16 1.529 15.858 -9.601 1.00 0.00 C ATOM 228 CE1 TYR A 16 -0.995 16.709 -8.881 1.00 0.00 C ATOM 229 CE2 TYR A 16 1.248 16.133 -8.277 1.00 0.00 C ATOM 230 CZ TYR A 16 -0.016 16.558 -7.922 1.00 0.00 C ATOM 231 OH TYR A 16 -0.301 16.833 -6.604 1.00 0.00 O ATOM 0 H TYR A 16 -0.776 16.856 -13.454 1.00 0.00 H new ATOM 0 HA TYR A 16 1.568 17.728 -12.182 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.011 15.211 -12.490 1.00 0.00 H new ATOM 0 HB3 TYR A 16 1.700 14.993 -12.079 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.476 16.549 -10.951 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.519 15.525 -9.876 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.983 17.043 -8.600 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.013 16.016 -7.524 1.00 0.00 H new ATOM 0 HH TYR A 16 0.497 16.675 -6.057 1.00 0.00 H new ATOM 241 N ASP A 17 2.003 16.189 -15.027 1.00 0.00 N ATOM 242 CA ASP A 17 2.988 15.844 -16.045 1.00 0.00 C ATOM 243 C ASP A 17 2.772 16.667 -17.312 1.00 0.00 C ATOM 244 O ASP A 17 1.929 17.563 -17.345 1.00 0.00 O ATOM 245 CB ASP A 17 2.914 14.352 -16.373 1.00 0.00 C ATOM 246 CG ASP A 17 3.269 13.480 -15.185 1.00 0.00 C ATOM 247 OD1 ASP A 17 2.674 13.678 -14.105 1.00 0.00 O ATOM 248 OD2 ASP A 17 4.142 12.600 -15.335 1.00 0.00 O ATOM 0 H ASP A 17 1.034 16.076 -15.324 1.00 0.00 H new ATOM 0 HA ASP A 17 3.978 16.072 -15.649 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.907 14.107 -16.712 1.00 0.00 H new ATOM 0 HB3 ASP A 17 3.591 14.130 -17.198 1.00 0.00 H new ATOM 253 N SER A 18 3.541 16.357 -18.351 1.00 0.00 N ATOM 254 CA SER A 18 3.437 17.072 -19.618 1.00 0.00 C ATOM 255 C SER A 18 2.338 16.474 -20.490 1.00 0.00 C ATOM 256 O SER A 18 2.685 15.517 -21.181 1.00 0.00 O ATOM 257 CB SER A 18 4.774 17.029 -20.362 1.00 0.00 C ATOM 258 OG SER A 18 5.524 18.209 -20.129 1.00 0.00 O ATOM 0 H SER A 18 4.242 15.616 -18.341 1.00 0.00 H new ATOM 0 HA SER A 18 3.182 18.109 -19.402 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.347 16.160 -20.038 1.00 0.00 H new ATOM 0 HB3 SER A 18 4.596 16.912 -21.431 1.00 0.00 H new ATOM 0 HG SER A 18 6.374 18.157 -20.613 1.00 0.00 H new ATOM 263 N GLY A 19 1.187 16.448 -19.785 1.00 0.00 N ATOM 264 CA GLY A 19 0.283 15.315 -19.859 1.00 0.00 C ATOM 265 C GLY A 19 0.962 14.064 -20.380 1.00 0.00 C ATOM 266 O GLY A 19 0.813 13.708 -21.550 1.00 0.00 O ATOM 0 H GLY A 19 0.877 17.198 -19.168 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.127 15.116 -18.869 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.556 15.566 -20.507 1.00 0.00 H new ATOM 270 N THR A 20 1.714 13.395 -19.512 1.00 0.00 N ATOM 271 CA THR A 20 2.422 12.179 -19.891 1.00 0.00 C ATOM 272 C THR A 20 2.660 11.281 -18.682 1.00 0.00 C ATOM 273 O THR A 20 3.028 11.755 -17.607 1.00 0.00 O ATOM 274 CB THR A 20 3.776 12.500 -20.552 1.00 0.00 C ATOM 275 OG1 THR A 20 4.519 11.293 -20.756 1.00 0.00 O ATOM 276 CG2 THR A 20 4.584 13.460 -19.693 1.00 0.00 C ATOM 0 H THR A 20 1.848 13.675 -18.541 1.00 0.00 H new ATOM 0 HA THR A 20 1.790 11.657 -20.609 1.00 0.00 H new ATOM 0 HB THR A 20 3.582 12.974 -21.514 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.378 11.505 -21.178 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.536 13.672 -20.180 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.028 14.389 -19.564 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.768 13.009 -18.718 1.00 0.00 H new ATOM 284 N CYS A 21 2.448 9.982 -18.865 1.00 0.00 N ATOM 285 CA CYS A 21 2.640 9.017 -17.789 1.00 0.00 C ATOM 286 C CYS A 21 3.497 7.844 -18.257 1.00 0.00 C ATOM 287 O CYS A 21 4.064 7.873 -19.349 1.00 0.00 O ATOM 288 CB CYS A 21 1.288 8.507 -17.287 1.00 0.00 C ATOM 289 SG CYS A 21 0.052 9.817 -17.016 1.00 0.00 S ATOM 0 H CYS A 21 2.143 9.573 -19.748 1.00 0.00 H new ATOM 0 HA CYS A 21 3.158 9.519 -16.972 1.00 0.00 H new ATOM 0 HB2 CYS A 21 0.891 7.792 -18.008 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.440 7.967 -16.352 1.00 0.00 H new ATOM 294 N ASP A 22 3.586 6.814 -17.423 1.00 0.00 N ATOM 295 CA ASP A 22 4.372 5.630 -17.751 1.00 0.00 C ATOM 296 C ASP A 22 3.884 4.418 -16.963 1.00 0.00 C ATOM 297 O ASP A 22 3.209 3.543 -17.506 1.00 0.00 O ATOM 298 CB ASP A 22 5.853 5.879 -17.462 1.00 0.00 C ATOM 299 CG ASP A 22 6.676 6.006 -18.728 1.00 0.00 C ATOM 300 OD1 ASP A 22 6.601 5.094 -19.578 1.00 0.00 O ATOM 301 OD2 ASP A 22 7.397 7.017 -18.869 1.00 0.00 O ATOM 0 H ASP A 22 3.124 6.775 -16.515 1.00 0.00 H new ATOM 0 HA ASP A 22 4.247 5.424 -18.814 1.00 0.00 H new ATOM 0 HB2 ASP A 22 5.957 6.789 -16.872 1.00 0.00 H new ATOM 0 HB3 ASP A 22 6.245 5.061 -16.858 1.00 0.00 H new ATOM 306 N TYR A 23 4.230 4.374 -15.681 1.00 0.00 N ATOM 307 CA TYR A 23 3.830 3.268 -14.819 1.00 0.00 C ATOM 308 C TYR A 23 2.314 3.227 -14.654 1.00 0.00 C ATOM 309 O TYR A 23 1.737 2.174 -14.383 1.00 0.00 O ATOM 310 CB TYR A 23 4.500 3.393 -13.450 1.00 0.00 C ATOM 311 CG TYR A 23 5.971 3.738 -13.525 1.00 0.00 C ATOM 312 CD1 TYR A 23 6.869 2.901 -14.175 1.00 0.00 C ATOM 313 CD2 TYR A 23 6.461 4.902 -12.946 1.00 0.00 C ATOM 314 CE1 TYR A 23 8.213 3.211 -14.245 1.00 0.00 C ATOM 315 CE2 TYR A 23 7.804 5.221 -13.012 1.00 0.00 C ATOM 316 CZ TYR A 23 8.675 4.373 -13.662 1.00 0.00 C ATOM 317 OH TYR A 23 10.014 4.687 -13.731 1.00 0.00 O ATOM 0 H TYR A 23 4.786 5.091 -15.216 1.00 0.00 H new ATOM 0 HA TYR A 23 4.151 2.339 -15.290 1.00 0.00 H new ATOM 0 HB2 TYR A 23 3.985 4.159 -12.871 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.383 2.453 -12.910 1.00 0.00 H new ATOM 0 HD1 TYR A 23 6.510 1.992 -14.634 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.781 5.568 -12.436 1.00 0.00 H new ATOM 0 HE1 TYR A 23 8.898 2.548 -14.753 1.00 0.00 H new ATOM 0 HE2 TYR A 23 8.169 6.130 -12.557 1.00 0.00 H new ATOM 0 HH TYR A 23 10.175 5.538 -13.272 1.00 0.00 H new ATOM 327 N MET A 24 1.675 4.380 -14.820 1.00 0.00 N ATOM 328 CA MET A 24 0.226 4.477 -14.691 1.00 0.00 C ATOM 329 C MET A 24 -0.471 3.637 -15.757 1.00 0.00 C ATOM 330 O MET A 24 -1.439 2.931 -15.470 1.00 0.00 O ATOM 331 CB MET A 24 -0.221 5.935 -14.801 1.00 0.00 C ATOM 332 CG MET A 24 0.100 6.764 -13.569 1.00 0.00 C ATOM 333 SD MET A 24 1.753 7.482 -13.626 1.00 0.00 S ATOM 334 CE MET A 24 2.622 6.427 -12.469 1.00 0.00 C ATOM 0 H MET A 24 2.138 5.261 -15.044 1.00 0.00 H new ATOM 0 HA MET A 24 -0.053 4.093 -13.710 1.00 0.00 H new ATOM 0 HB2 MET A 24 0.258 6.389 -15.669 1.00 0.00 H new ATOM 0 HB3 MET A 24 -1.296 5.964 -14.978 1.00 0.00 H new ATOM 0 HG2 MET A 24 -0.636 7.563 -13.471 1.00 0.00 H new ATOM 0 HG3 MET A 24 0.010 6.138 -12.681 1.00 0.00 H new ATOM 0 HE1 MET A 24 3.678 6.385 -12.737 1.00 0.00 H new ATOM 0 HE2 MET A 24 2.519 6.830 -11.461 1.00 0.00 H new ATOM 0 HE3 MET A 24 2.199 5.423 -12.504 1.00 0.00 H new ATOM 344 N TYR A 25 0.025 3.718 -16.986 1.00 0.00 N ATOM 345 CA TYR A 25 -0.553 2.967 -18.095 1.00 0.00 C ATOM 346 C TYR A 25 -0.345 1.468 -17.904 1.00 0.00 C ATOM 347 O TYR A 25 -0.925 0.653 -18.621 1.00 0.00 O ATOM 348 CB TYR A 25 0.067 3.416 -19.419 1.00 0.00 C ATOM 349 CG TYR A 25 -0.501 4.714 -19.945 1.00 0.00 C ATOM 350 CD1 TYR A 25 -0.452 5.876 -19.184 1.00 0.00 C ATOM 351 CD2 TYR A 25 -1.086 4.780 -21.204 1.00 0.00 C ATOM 352 CE1 TYR A 25 -0.971 7.064 -19.661 1.00 0.00 C ATOM 353 CE2 TYR A 25 -1.606 5.964 -21.689 1.00 0.00 C ATOM 354 CZ TYR A 25 -1.546 7.103 -20.913 1.00 0.00 C ATOM 355 OH TYR A 25 -2.063 8.286 -21.392 1.00 0.00 O ATOM 0 H TYR A 25 0.826 4.296 -17.240 1.00 0.00 H new ATOM 0 HA TYR A 25 -1.624 3.166 -18.118 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.143 3.527 -19.287 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -0.084 2.635 -20.164 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.001 5.850 -18.203 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -1.135 3.890 -21.814 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.926 7.958 -19.056 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.057 5.998 -22.670 1.00 0.00 H new ATOM 0 HH TYR A 25 -2.430 8.143 -22.289 1.00 0.00 H new ATOM 365 N SER A 26 0.488 1.112 -16.932 1.00 0.00 N ATOM 366 CA SER A 26 0.777 -0.289 -16.648 1.00 0.00 C ATOM 367 C SER A 26 -0.265 -0.877 -15.700 1.00 0.00 C ATOM 368 O SER A 26 0.039 -1.757 -14.894 1.00 0.00 O ATOM 369 CB SER A 26 2.173 -0.431 -16.040 1.00 0.00 C ATOM 370 OG SER A 26 2.606 -1.780 -16.066 1.00 0.00 O ATOM 0 H SER A 26 0.975 1.774 -16.328 1.00 0.00 H new ATOM 0 HA SER A 26 0.740 -0.840 -17.588 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.878 0.191 -16.591 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.164 -0.068 -15.012 1.00 0.00 H new ATOM 0 HG SER A 26 1.928 -2.349 -15.646 1.00 0.00 H new ATOM 376 N HIS A 27 -1.495 -0.384 -15.804 1.00 0.00 N ATOM 377 CA HIS A 27 -2.583 -0.860 -14.957 1.00 0.00 C ATOM 378 C HIS A 27 -2.212 -0.748 -13.481 1.00 0.00 C ATOM 379 O HIS A 27 -2.303 -1.722 -12.732 1.00 0.00 O ATOM 380 CB HIS A 27 -2.928 -2.309 -15.300 1.00 0.00 C ATOM 381 CG HIS A 27 -3.881 -2.442 -16.448 1.00 0.00 C ATOM 382 ND1 HIS A 27 -5.210 -2.774 -16.289 1.00 0.00 N ATOM 383 CD2 HIS A 27 -3.691 -2.284 -17.779 1.00 0.00 C ATOM 384 CE1 HIS A 27 -5.796 -2.816 -17.472 1.00 0.00 C ATOM 385 NE2 HIS A 27 -4.896 -2.522 -18.393 1.00 0.00 N ATOM 0 H HIS A 27 -1.763 0.344 -16.466 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.455 -0.233 -15.142 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.010 -2.846 -15.537 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -3.361 -2.789 -14.422 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.764 -2.020 -18.267 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.834 -3.051 -17.655 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.068 -2.479 -19.397 1.00 0.00 H new ATOM 393 N CYS A 28 -1.791 0.443 -13.070 1.00 0.00 N ATOM 394 CA CYS A 28 -1.405 0.682 -11.685 1.00 0.00 C ATOM 395 C CYS A 28 -2.335 1.698 -11.028 1.00 0.00 C ATOM 396 O CYS A 28 -2.420 1.776 -9.802 1.00 0.00 O ATOM 397 CB CYS A 28 0.041 1.178 -11.615 1.00 0.00 C ATOM 398 SG CYS A 28 0.957 0.596 -10.153 1.00 0.00 S ATOM 0 H CYS A 28 -1.708 1.258 -13.677 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.486 -0.261 -11.144 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.568 0.855 -12.513 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.041 2.268 -11.620 1.00 0.00 H new ATOM 403 N PHE A 29 -3.030 2.475 -11.852 1.00 0.00 N ATOM 404 CA PHE A 29 -3.954 3.486 -11.352 1.00 0.00 C ATOM 405 C PHE A 29 -5.383 3.182 -11.791 1.00 0.00 C ATOM 406 O PHE A 29 -6.345 3.608 -11.152 1.00 0.00 O ATOM 407 CB PHE A 29 -3.540 4.874 -11.846 1.00 0.00 C ATOM 408 CG PHE A 29 -2.413 5.479 -11.059 1.00 0.00 C ATOM 409 CD1 PHE A 29 -1.217 4.798 -10.900 1.00 0.00 C ATOM 410 CD2 PHE A 29 -2.550 6.730 -10.479 1.00 0.00 C ATOM 411 CE1 PHE A 29 -0.179 5.353 -10.176 1.00 0.00 C ATOM 412 CE2 PHE A 29 -1.515 7.290 -9.753 1.00 0.00 C ATOM 413 CZ PHE A 29 -0.328 6.601 -9.603 1.00 0.00 C ATOM 0 H PHE A 29 -2.971 2.424 -12.869 1.00 0.00 H new ATOM 0 HA PHE A 29 -3.917 3.470 -10.263 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -3.245 4.805 -12.893 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -4.402 5.539 -11.801 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.095 3.822 -11.347 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -3.476 7.274 -10.595 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.748 4.811 -10.058 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.635 8.265 -9.304 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.483 7.037 -9.038 1.00 0.00 H new ATOM 423 N GLY A 30 -5.514 2.443 -12.889 1.00 0.00 N ATOM 424 CA GLY A 30 -6.829 2.096 -13.397 1.00 0.00 C ATOM 425 C GLY A 30 -7.295 3.035 -14.490 1.00 0.00 C ATOM 426 O GLY A 30 -8.495 3.189 -14.717 1.00 0.00 O ATOM 0 H GLY A 30 -4.734 2.079 -13.435 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -6.809 1.077 -13.783 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -7.548 2.113 -12.578 1.00 0.00 H new