USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 149 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 12 CYS SG : rot 148:sc= 1.76 USER MOD Set 1.2: A 15 CYS SG : rot -43:sc= 1.22 USER MOD Set 1.3: A 29 HIS : no HE2:sc= 0.842 K(o=3.5,f=-3) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.307 K(o=3.5,f=-2.5) USER MOD Single : A 10 MET CE :methyl -157:sc= -1.6 (180deg=-4.32!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 161:sc= 0.0602 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N MET A 10 -3.192 -5.355 -3.593 1.00 0.00 N ATOM 103 CA MET A 10 -1.959 -5.178 -4.359 1.00 0.00 C ATOM 104 C MET A 10 -0.721 -5.298 -3.455 1.00 0.00 C ATOM 105 O MET A 10 -0.863 -5.323 -2.229 1.00 0.00 O ATOM 106 CB MET A 10 -2.065 -3.823 -5.072 1.00 0.00 C ATOM 107 CG MET A 10 -1.859 -2.590 -4.182 1.00 0.00 C ATOM 108 SD MET A 10 -0.136 -2.030 -4.014 1.00 0.00 S ATOM 109 CE MET A 10 0.150 -2.273 -2.240 1.00 0.00 C ATOM 0 HA MET A 10 -1.836 -5.965 -5.103 1.00 0.00 H new ATOM 0 HB2 MET A 10 -1.329 -3.796 -5.876 1.00 0.00 H new ATOM 0 HB3 MET A 10 -3.048 -3.753 -5.538 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.453 -1.769 -4.584 1.00 0.00 H new ATOM 0 HG3 MET A 10 -2.251 -2.810 -3.189 1.00 0.00 H new ATOM 0 HE1 MET A 10 0.963 -1.625 -1.910 1.00 0.00 H new ATOM 0 HE2 MET A 10 -0.757 -2.027 -1.688 1.00 0.00 H new ATOM 0 HE3 MET A 10 0.417 -3.313 -2.054 1.00 0.00 H new ATOM 119 N LYS A 11 0.482 -5.342 -4.048 1.00 0.00 N ATOM 120 CA LYS A 11 1.788 -5.375 -3.354 1.00 0.00 C ATOM 121 C LYS A 11 2.592 -4.086 -3.607 1.00 0.00 C ATOM 122 O LYS A 11 2.662 -3.622 -4.748 1.00 0.00 O ATOM 123 CB LYS A 11 2.547 -6.630 -3.806 1.00 0.00 C ATOM 124 CG LYS A 11 3.729 -6.980 -2.891 1.00 0.00 C ATOM 125 CD LYS A 11 4.427 -8.243 -3.414 1.00 0.00 C ATOM 126 CE LYS A 11 5.461 -8.755 -2.407 1.00 0.00 C ATOM 127 NZ LYS A 11 6.020 -10.067 -2.825 1.00 0.00 N ATOM 0 H LYS A 11 0.580 -5.356 -5.063 1.00 0.00 H new ATOM 0 HA LYS A 11 1.633 -5.423 -2.276 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.857 -7.473 -3.837 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.913 -6.480 -4.822 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.434 -6.150 -2.857 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.378 -7.142 -1.872 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.686 -9.019 -3.606 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.916 -8.026 -4.364 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.268 -8.028 -2.310 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.998 -8.851 -1.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.717 -10.387 -2.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.252 -10.765 -2.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.482 -9.968 -3.751 1.00 0.00 H new ATOM 141 N CYS A 12 3.189 -3.521 -2.553 1.00 0.00 N ATOM 142 CA CYS A 12 3.820 -2.196 -2.538 1.00 0.00 C ATOM 143 C CYS A 12 4.928 -2.040 -3.610 1.00 0.00 C ATOM 144 O CYS A 12 5.702 -2.976 -3.844 1.00 0.00 O ATOM 145 CB CYS A 12 4.345 -1.988 -1.110 1.00 0.00 C ATOM 146 SG CYS A 12 5.329 -0.463 -0.902 1.00 0.00 S ATOM 0 H CYS A 12 3.249 -3.992 -1.650 1.00 0.00 H new ATOM 0 HA CYS A 12 3.095 -1.426 -2.801 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.500 -1.961 -0.422 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.957 -2.845 -0.829 1.00 0.00 H new ATOM 0 HG CYS A 12 5.160 0.002 0.300 1.00 0.00 H new ATOM 151 N PRO A 13 5.036 -0.863 -4.264 1.00 0.00 N ATOM 152 CA PRO A 13 6.059 -0.619 -5.278 1.00 0.00 C ATOM 153 C PRO A 13 7.482 -0.442 -4.703 1.00 0.00 C ATOM 154 O PRO A 13 8.432 -0.319 -5.483 1.00 0.00 O ATOM 155 CB PRO A 13 5.561 0.583 -6.090 1.00 0.00 C ATOM 156 CG PRO A 13 4.581 1.309 -5.171 1.00 0.00 C ATOM 157 CD PRO A 13 4.099 0.253 -4.186 1.00 0.00 C ATOM 0 HA PRO A 13 6.183 -1.492 -5.919 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.387 1.234 -6.377 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.073 0.262 -7.010 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.066 2.137 -4.654 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.749 1.729 -5.736 1.00 0.00 H new ATOM 0 HD2 PRO A 13 4.064 0.657 -3.174 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.089 -0.073 -4.434 1.00 0.00 H new ATOM 165 N TYR A 14 7.653 -0.455 -3.372 1.00 0.00 N ATOM 166 CA TYR A 14 8.948 -0.274 -2.689 1.00 0.00 C ATOM 167 C TYR A 14 9.310 -1.392 -1.689 1.00 0.00 C ATOM 168 O TYR A 14 10.500 -1.606 -1.443 1.00 0.00 O ATOM 169 CB TYR A 14 8.948 1.074 -1.953 1.00 0.00 C ATOM 170 CG TYR A 14 8.863 2.305 -2.835 1.00 0.00 C ATOM 171 CD1 TYR A 14 7.617 2.710 -3.346 1.00 0.00 C ATOM 172 CD2 TYR A 14 10.019 3.057 -3.124 1.00 0.00 C ATOM 173 CE1 TYR A 14 7.532 3.832 -4.192 1.00 0.00 C ATOM 174 CE2 TYR A 14 9.930 4.207 -3.934 1.00 0.00 C ATOM 175 CZ TYR A 14 8.687 4.585 -4.486 1.00 0.00 C ATOM 176 OH TYR A 14 8.593 5.668 -5.305 1.00 0.00 O ATOM 0 H TYR A 14 6.878 -0.595 -2.724 1.00 0.00 H new ATOM 0 HA TYR A 14 9.706 -0.310 -3.472 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.108 1.088 -1.259 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.857 1.140 -1.355 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.724 2.160 -3.089 1.00 0.00 H new ATOM 0 HD2 TYR A 14 10.975 2.752 -2.724 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.580 4.116 -4.616 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.812 4.798 -4.132 1.00 0.00 H new ATOM 0 HH TYR A 14 9.375 6.244 -5.177 1.00 0.00 H new ATOM 186 N CYS A 15 8.326 -2.102 -1.117 1.00 0.00 N ATOM 187 CA CYS A 15 8.539 -3.195 -0.152 1.00 0.00 C ATOM 188 C CYS A 15 7.613 -4.411 -0.383 1.00 0.00 C ATOM 189 O CYS A 15 6.861 -4.479 -1.357 1.00 0.00 O ATOM 190 CB CYS A 15 8.495 -2.635 1.286 1.00 0.00 C ATOM 191 SG CYS A 15 6.820 -2.190 1.828 1.00 0.00 S ATOM 0 H CYS A 15 7.340 -1.930 -1.315 1.00 0.00 H new ATOM 0 HA CYS A 15 9.535 -3.605 -0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.907 -3.376 1.971 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.135 -1.755 1.346 1.00 0.00 H new ATOM 0 HG CYS A 15 6.204 -1.569 0.867 1.00 0.00 H new ATOM 196 N ASP A 16 7.706 -5.416 0.491 1.00 0.00 N ATOM 197 CA ASP A 16 6.983 -6.689 0.376 1.00 0.00 C ATOM 198 C ASP A 16 5.520 -6.649 0.870 1.00 0.00 C ATOM 199 O ASP A 16 4.797 -7.637 0.716 1.00 0.00 O ATOM 200 CB ASP A 16 7.789 -7.793 1.077 1.00 0.00 C ATOM 201 CG ASP A 16 7.846 -7.611 2.605 1.00 0.00 C ATOM 202 OD1 ASP A 16 8.673 -6.798 3.085 1.00 0.00 O ATOM 203 OD2 ASP A 16 7.081 -8.291 3.331 1.00 0.00 O ATOM 0 H ASP A 16 8.300 -5.368 1.319 1.00 0.00 H new ATOM 0 HA ASP A 16 6.896 -6.906 -0.689 1.00 0.00 H new ATOM 0 HB2 ASP A 16 7.346 -8.762 0.847 1.00 0.00 H new ATOM 0 HB3 ASP A 16 8.804 -7.804 0.679 1.00 0.00 H new ATOM 208 N PHE A 17 5.070 -5.537 1.464 1.00 0.00 N ATOM 209 CA PHE A 17 3.778 -5.454 2.154 1.00 0.00 C ATOM 210 C PHE A 17 2.576 -5.224 1.210 1.00 0.00 C ATOM 211 O PHE A 17 2.702 -4.609 0.147 1.00 0.00 O ATOM 212 CB PHE A 17 3.861 -4.398 3.269 1.00 0.00 C ATOM 213 CG PHE A 17 2.911 -4.652 4.424 1.00 0.00 C ATOM 214 CD1 PHE A 17 3.258 -5.581 5.426 1.00 0.00 C ATOM 215 CD2 PHE A 17 1.679 -3.976 4.503 1.00 0.00 C ATOM 216 CE1 PHE A 17 2.379 -5.829 6.496 1.00 0.00 C ATOM 217 CE2 PHE A 17 0.801 -4.223 5.573 1.00 0.00 C ATOM 218 CZ PHE A 17 1.151 -5.150 6.570 1.00 0.00 C ATOM 0 H PHE A 17 5.596 -4.663 1.479 1.00 0.00 H new ATOM 0 HA PHE A 17 3.582 -6.429 2.600 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.882 -4.365 3.651 1.00 0.00 H new ATOM 0 HB3 PHE A 17 3.648 -3.417 2.844 1.00 0.00 H new ATOM 0 HD1 PHE A 17 4.201 -6.104 5.372 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.407 -3.264 3.738 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.648 -6.542 7.261 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.142 -3.700 5.629 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.477 -5.340 7.392 1.00 0.00 H new ATOM 228 N TYR A 18 1.397 -5.704 1.619 1.00 0.00 N ATOM 229 CA TYR A 18 0.135 -5.611 0.869 1.00 0.00 C ATOM 230 C TYR A 18 -0.845 -4.568 1.431 1.00 0.00 C ATOM 231 O TYR A 18 -0.943 -4.385 2.646 1.00 0.00 O ATOM 232 CB TYR A 18 -0.549 -6.986 0.829 1.00 0.00 C ATOM 233 CG TYR A 18 0.147 -8.006 -0.047 1.00 0.00 C ATOM 234 CD1 TYR A 18 1.325 -8.635 0.394 1.00 0.00 C ATOM 235 CD2 TYR A 18 -0.387 -8.321 -1.312 1.00 0.00 C ATOM 236 CE1 TYR A 18 1.980 -9.563 -0.434 1.00 0.00 C ATOM 237 CE2 TYR A 18 0.259 -9.257 -2.140 1.00 0.00 C ATOM 238 CZ TYR A 18 1.445 -9.888 -1.700 1.00 0.00 C ATOM 239 OH TYR A 18 2.075 -10.805 -2.484 1.00 0.00 O ATOM 0 H TYR A 18 1.289 -6.185 2.512 1.00 0.00 H new ATOM 0 HA TYR A 18 0.401 -5.280 -0.135 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.609 -7.378 1.844 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.572 -6.859 0.475 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.727 -8.405 1.370 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.295 -7.842 -1.647 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.896 -10.029 -0.101 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.151 -9.493 -3.111 1.00 0.00 H new ATOM 0 HH TYR A 18 1.578 -10.916 -3.322 1.00 0.00 H new ATOM 352 N LEU A 26 -2.719 3.156 1.113 1.00 0.00 N ATOM 353 CA LEU A 26 -1.574 2.844 0.257 1.00 0.00 C ATOM 354 C LEU A 26 -0.824 4.115 -0.175 1.00 0.00 C ATOM 355 O LEU A 26 0.405 4.149 -0.142 1.00 0.00 O ATOM 356 CB LEU A 26 -2.084 2.043 -0.953 1.00 0.00 C ATOM 357 CG LEU A 26 -1.006 1.752 -2.012 1.00 0.00 C ATOM 358 CD1 LEU A 26 0.174 0.977 -1.424 1.00 0.00 C ATOM 359 CD2 LEU A 26 -1.628 0.952 -3.152 1.00 0.00 C ATOM 0 HA LEU A 26 -0.852 2.246 0.813 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.498 1.098 -0.601 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.900 2.593 -1.422 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.625 2.705 -2.380 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.913 0.792 -2.204 1.00 0.00 H new ATOM 0 HD12 LEU A 26 0.630 1.560 -0.624 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.178 0.026 -1.025 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -0.869 0.743 -3.906 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.023 0.013 -2.764 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.437 1.528 -3.602 1.00 0.00 H new ATOM 371 N GLN A 27 -1.544 5.177 -0.544 1.00 0.00 N ATOM 372 CA GLN A 27 -0.960 6.439 -1.001 1.00 0.00 C ATOM 373 C GLN A 27 -0.034 7.048 0.063 1.00 0.00 C ATOM 374 O GLN A 27 1.103 7.401 -0.254 1.00 0.00 O ATOM 375 CB GLN A 27 -2.102 7.383 -1.411 1.00 0.00 C ATOM 376 CG GLN A 27 -1.598 8.710 -1.990 1.00 0.00 C ATOM 377 CD GLN A 27 -2.750 9.548 -2.541 1.00 0.00 C ATOM 378 OE1 GLN A 27 -2.970 9.642 -3.742 1.00 0.00 O ATOM 379 NE2 GLN A 27 -3.550 10.166 -1.695 1.00 0.00 N ATOM 0 H GLN A 27 -2.564 5.184 -0.533 1.00 0.00 H new ATOM 0 HA GLN A 27 -0.325 6.264 -1.870 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.731 6.885 -2.149 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -2.729 7.586 -0.543 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.075 9.272 -1.216 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.877 8.513 -2.783 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.381 10.098 -0.691 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.338 10.712 -2.044 1.00 0.00 H new ATOM 388 N ARG A 28 -0.460 7.085 1.336 1.00 0.00 N ATOM 389 CA ARG A 28 0.390 7.562 2.446 1.00 0.00 C ATOM 390 C ARG A 28 1.569 6.631 2.762 1.00 0.00 C ATOM 391 O ARG A 28 2.640 7.119 3.116 1.00 0.00 O ATOM 392 CB ARG A 28 -0.457 7.915 3.683 1.00 0.00 C ATOM 393 CG ARG A 28 -1.121 6.722 4.388 1.00 0.00 C ATOM 394 CD ARG A 28 -1.904 7.205 5.614 1.00 0.00 C ATOM 395 NE ARG A 28 -2.554 6.088 6.320 1.00 0.00 N ATOM 396 CZ ARG A 28 -3.132 6.120 7.506 1.00 0.00 C ATOM 397 NH1 ARG A 28 -3.196 7.199 8.236 1.00 0.00 N ATOM 398 NH2 ARG A 28 -3.661 5.030 7.968 1.00 0.00 N ATOM 0 H ARG A 28 -1.392 6.789 1.626 1.00 0.00 H new ATOM 0 HA ARG A 28 0.861 8.485 2.107 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.178 8.433 4.402 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.235 8.617 3.382 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.791 6.208 3.698 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.362 6.001 4.692 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.229 7.723 6.296 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.659 7.927 5.302 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.558 5.189 5.838 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.788 8.070 7.896 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -3.654 7.172 9.147 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.625 4.172 7.417 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.113 5.030 8.882 1.00 0.00 H new ATOM 412 N HIS A 29 1.422 5.317 2.567 1.00 0.00 N ATOM 413 CA HIS A 29 2.516 4.347 2.708 1.00 0.00 C ATOM 414 C HIS A 29 3.585 4.497 1.607 1.00 0.00 C ATOM 415 O HIS A 29 4.781 4.383 1.874 1.00 0.00 O ATOM 416 CB HIS A 29 1.930 2.928 2.730 1.00 0.00 C ATOM 417 CG HIS A 29 2.982 1.850 2.802 1.00 0.00 C ATOM 418 ND1 HIS A 29 3.615 1.401 3.937 1.00 0.00 N ATOM 419 CD2 HIS A 29 3.484 1.132 1.749 1.00 0.00 C ATOM 420 CE1 HIS A 29 4.467 0.425 3.591 1.00 0.00 C ATOM 421 NE2 HIS A 29 4.451 0.234 2.249 1.00 0.00 N ATOM 0 H HIS A 29 0.533 4.891 2.304 1.00 0.00 H new ATOM 0 HA HIS A 29 3.029 4.544 3.650 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.262 2.832 3.586 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.326 2.778 1.835 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.462 1.751 4.883 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.190 1.235 0.715 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.080 -0.131 4.285 1.00 0.00 H new ATOM 429 N ILE A 30 3.182 4.806 0.372 1.00 0.00 N ATOM 430 CA ILE A 30 4.112 5.063 -0.737 1.00 0.00 C ATOM 431 C ILE A 30 4.818 6.410 -0.567 1.00 0.00 C ATOM 432 O ILE A 30 6.044 6.487 -0.660 1.00 0.00 O ATOM 433 CB ILE A 30 3.363 4.978 -2.081 1.00 0.00 C ATOM 434 CG1 ILE A 30 2.999 3.510 -2.379 1.00 0.00 C ATOM 435 CG2 ILE A 30 4.224 5.571 -3.206 1.00 0.00 C ATOM 436 CD1 ILE A 30 2.025 3.385 -3.553 1.00 0.00 C ATOM 0 H ILE A 30 2.200 4.886 0.110 1.00 0.00 H new ATOM 0 HA ILE A 30 4.887 4.296 -0.729 1.00 0.00 H new ATOM 0 HB ILE A 30 2.442 5.558 -2.020 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.907 2.950 -2.601 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.555 3.060 -1.491 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.684 5.505 -4.151 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.442 6.616 -2.985 1.00 0.00 H new ATOM 0 HG23 ILE A 30 5.158 5.013 -3.282 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.797 2.333 -3.726 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.105 3.922 -3.321 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.478 3.810 -4.448 1.00 0.00 H new ATOM 448 N TRP A 31 4.059 7.460 -0.255 1.00 0.00 N ATOM 449 CA TRP A 31 4.607 8.774 0.109 1.00 0.00 C ATOM 450 C TRP A 31 5.646 8.690 1.242 1.00 0.00 C ATOM 451 O TRP A 31 6.607 9.458 1.253 1.00 0.00 O ATOM 452 CB TRP A 31 3.446 9.695 0.500 1.00 0.00 C ATOM 453 CG TRP A 31 2.645 10.273 -0.627 1.00 0.00 C ATOM 454 CD1 TRP A 31 3.017 10.316 -1.928 1.00 0.00 C ATOM 455 CD2 TRP A 31 1.345 10.939 -0.566 1.00 0.00 C ATOM 456 NE1 TRP A 31 2.047 10.947 -2.669 1.00 0.00 N ATOM 457 CE2 TRP A 31 0.996 11.368 -1.884 1.00 0.00 C ATOM 458 CE3 TRP A 31 0.434 11.244 0.470 1.00 0.00 C ATOM 459 CZ2 TRP A 31 -0.190 12.066 -2.159 1.00 0.00 C ATOM 460 CZ3 TRP A 31 -0.760 11.943 0.204 1.00 0.00 C ATOM 461 CH2 TRP A 31 -1.072 12.359 -1.104 1.00 0.00 C ATOM 0 H TRP A 31 3.040 7.427 -0.247 1.00 0.00 H new ATOM 0 HA TRP A 31 5.136 9.178 -0.754 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.770 9.137 1.148 1.00 0.00 H new ATOM 0 HB3 TRP A 31 3.847 10.518 1.091 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.938 9.915 -2.324 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.099 11.087 -3.678 1.00 0.00 H new ATOM 0 HE3 TRP A 31 0.656 10.937 1.481 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 -0.422 12.374 -3.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 -1.443 12.162 1.012 1.00 0.00 H new ATOM 0 HH2 TRP A 31 -1.986 12.901 -1.297 1.00 0.00 H new ATOM 472 N ALA A 32 5.513 7.716 2.146 1.00 0.00 N ATOM 473 CA ALA A 32 6.473 7.479 3.225 1.00 0.00 C ATOM 474 C ALA A 32 7.800 6.868 2.728 1.00 0.00 C ATOM 475 O ALA A 32 8.866 7.276 3.191 1.00 0.00 O ATOM 476 CB ALA A 32 5.806 6.597 4.283 1.00 0.00 C ATOM 0 H ALA A 32 4.728 7.064 2.149 1.00 0.00 H new ATOM 0 HA ALA A 32 6.748 8.439 3.661 1.00 0.00 H new ATOM 0 HB1 ALA A 32 6.508 6.410 5.096 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.924 7.103 4.675 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.511 5.649 3.833 1.00 0.00 H new ATOM 482 N HIS A 33 7.765 5.955 1.746 1.00 0.00 N ATOM 483 CA HIS A 33 8.972 5.466 1.062 1.00 0.00 C ATOM 484 C HIS A 33 9.665 6.575 0.246 1.00 0.00 C ATOM 485 O HIS A 33 10.895 6.638 0.196 1.00 0.00 O ATOM 486 CB HIS A 33 8.624 4.287 0.144 1.00 0.00 C ATOM 487 CG HIS A 33 8.251 3.015 0.860 1.00 0.00 C ATOM 488 ND1 HIS A 33 9.100 2.220 1.594 1.00 0.00 N ATOM 489 CD2 HIS A 33 7.061 2.348 0.760 1.00 0.00 C ATOM 490 CE1 HIS A 33 8.450 1.096 1.925 1.00 0.00 C ATOM 491 NE2 HIS A 33 7.196 1.103 1.413 1.00 0.00 N ATOM 0 H HIS A 33 6.901 5.535 1.404 1.00 0.00 H new ATOM 0 HA HIS A 33 9.668 5.136 1.833 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.796 4.580 -0.501 1.00 0.00 H new ATOM 0 HB3 HIS A 33 9.477 4.085 -0.504 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.171 2.711 0.267 1.00 0.00 H new ATOM 0 HE1 HIS A 33 8.868 0.296 2.518 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.496 0.364 1.484 1.00 0.00 H new ATOM 499 N GLU A 34 8.886 7.496 -0.329 1.00 0.00 N ATOM 500 CA GLU A 34 9.372 8.732 -0.970 1.00 0.00 C ATOM 501 C GLU A 34 9.851 9.812 0.032 1.00 0.00 C ATOM 502 O GLU A 34 10.315 10.877 -0.382 1.00 0.00 O ATOM 503 CB GLU A 34 8.277 9.276 -1.907 1.00 0.00 C ATOM 504 CG GLU A 34 8.092 8.434 -3.178 1.00 0.00 C ATOM 505 CD GLU A 34 9.212 8.713 -4.203 1.00 0.00 C ATOM 506 OE1 GLU A 34 10.272 8.042 -4.163 1.00 0.00 O ATOM 507 OE2 GLU A 34 9.042 9.618 -5.057 1.00 0.00 O ATOM 0 H GLU A 34 7.871 7.404 -0.365 1.00 0.00 H new ATOM 0 HA GLU A 34 10.261 8.474 -1.545 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.332 9.316 -1.365 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.526 10.299 -2.190 1.00 0.00 H new ATOM 0 HG2 GLU A 34 8.089 7.375 -2.918 1.00 0.00 H new ATOM 0 HG3 GLU A 34 7.123 8.655 -3.626 1.00 0.00 H new ATOM 514 N GLY A 35 9.781 9.552 1.345 1.00 0.00 N ATOM 515 CA GLY A 35 10.291 10.429 2.408 1.00 0.00 C ATOM 516 C GLY A 35 9.420 11.654 2.725 1.00 0.00 C ATOM 517 O GLY A 35 9.888 12.587 3.381 1.00 0.00 O ATOM 0 H GLY A 35 9.355 8.699 1.708 1.00 0.00 H new ATOM 0 HA2 GLY A 35 10.405 9.840 3.318 1.00 0.00 H new ATOM 0 HA3 GLY A 35 11.285 10.775 2.125 1.00 0.00 H new