USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 162 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 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N ILE A 2 5.438 0.660 3.653 1.00 0.00 N ATOM 25 CA ILE A 2 5.108 0.730 2.198 1.00 0.00 C ATOM 26 C ILE A 2 6.398 0.847 1.327 1.00 0.00 C ATOM 27 O ILE A 2 7.422 1.408 1.733 1.00 0.00 O ATOM 28 CB ILE A 2 4.029 1.822 1.851 1.00 0.00 C ATOM 29 CG1 ILE A 2 4.363 3.306 2.207 1.00 0.00 C ATOM 30 CG2 ILE A 2 2.642 1.451 2.427 1.00 0.00 C ATOM 31 CD1 ILE A 2 5.249 4.048 1.193 1.00 0.00 C ATOM 0 HA ILE A 2 4.633 -0.217 1.941 1.00 0.00 H new ATOM 0 HB ILE A 2 4.025 1.800 0.761 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.427 3.855 2.315 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.858 3.326 3.178 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.921 2.227 2.169 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.317 0.499 2.007 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.709 1.365 3.512 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.419 5.068 1.537 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.205 3.533 1.099 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.752 4.070 0.223 1.00 0.00 H new ATOM 43 N HIS A 3 6.289 0.342 0.090 1.00 0.00 N ATOM 44 CA HIS A 3 7.265 0.605 -1.000 1.00 0.00 C ATOM 45 C HIS A 3 6.855 1.908 -1.754 1.00 0.00 C ATOM 46 O HIS A 3 7.507 2.945 -1.603 1.00 0.00 O ATOM 47 CB HIS A 3 7.362 -0.681 -1.872 1.00 0.00 C ATOM 48 CG HIS A 3 8.463 -0.661 -2.934 1.00 0.00 C ATOM 49 ND1 HIS A 3 9.801 -0.934 -2.674 1.00 0.00 N ATOM 50 CD2 HIS A 3 8.266 -0.368 -4.295 1.00 0.00 C ATOM 51 CE1 HIS A 3 10.300 -0.771 -3.943 1.00 0.00 C ATOM 52 NE2 HIS A 3 9.466 -0.433 -4.975 1.00 0.00 N ATOM 0 H HIS A 3 5.520 -0.265 -0.193 1.00 0.00 H new ATOM 0 HA HIS A 3 8.273 0.802 -0.635 1.00 0.00 H new ATOM 0 HB2 HIS A 3 7.527 -1.535 -1.215 1.00 0.00 H new ATOM 0 HB3 HIS A 3 6.404 -0.839 -2.367 1.00 0.00 H new ATOM 0 HD2 HIS A 3 7.314 -0.127 -4.744 1.00 0.00 H new ATOM 0 HE1 HIS A 3 11.355 -0.910 -4.128 1.00 0.00 H new ATOM 0 HE2 HIS A 3 9.672 -0.275 -5.961 1.00 0.00 H new ATOM 60 N MET A 4 5.768 1.834 -2.539 1.00 0.00 N ATOM 61 CA MET A 4 5.185 2.996 -3.256 1.00 0.00 C ATOM 62 C MET A 4 3.653 2.833 -3.243 1.00 0.00 C ATOM 63 O MET A 4 3.086 2.118 -4.076 1.00 0.00 O ATOM 64 CB MET A 4 5.809 3.135 -4.673 1.00 0.00 C ATOM 65 CG MET A 4 5.470 4.444 -5.415 1.00 0.00 C ATOM 66 SD MET A 4 3.744 4.454 -5.956 1.00 0.00 S ATOM 67 CE MET A 4 3.476 6.216 -6.225 1.00 0.00 C ATOM 0 H MET A 4 5.261 0.964 -2.700 1.00 0.00 H new ATOM 0 HA MET A 4 5.421 3.938 -2.761 1.00 0.00 H new ATOM 0 HB2 MET A 4 6.893 3.057 -4.584 1.00 0.00 H new ATOM 0 HB3 MET A 4 5.477 2.294 -5.283 1.00 0.00 H new ATOM 0 HG2 MET A 4 5.655 5.296 -4.760 1.00 0.00 H new ATOM 0 HG3 MET A 4 6.126 4.557 -6.278 1.00 0.00 H new ATOM 0 HE1 MET A 4 2.453 6.381 -6.562 1.00 0.00 H new ATOM 0 HE2 MET A 4 3.642 6.756 -5.293 1.00 0.00 H new ATOM 0 HE3 MET A 4 4.171 6.578 -6.983 1.00 0.00 H new ATOM 77 N VAL A 5 2.992 3.562 -2.322 1.00 0.00 N ATOM 78 CA VAL A 5 1.550 3.861 -2.456 1.00 0.00 C ATOM 79 C VAL A 5 1.358 5.281 -3.064 1.00 0.00 C ATOM 80 O VAL A 5 2.001 6.283 -2.738 1.00 0.00 O ATOM 81 CB VAL A 5 0.672 3.710 -1.170 1.00 0.00 C ATOM 82 CG1 VAL A 5 0.530 2.251 -0.725 1.00 0.00 C ATOM 83 CG2 VAL A 5 1.007 4.640 0.017 1.00 0.00 C ATOM 0 H VAL A 5 3.427 3.952 -1.486 1.00 0.00 H new ATOM 0 HA VAL A 5 1.180 3.080 -3.120 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.300 4.070 -1.506 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.088 2.203 0.171 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.062 1.672 -1.521 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.516 1.839 -0.508 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.327 4.435 0.843 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.033 4.463 0.339 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.898 5.679 -0.293 1.00 0.00 H new ATOM 93 N TYR A 6 0.283 5.298 -3.835 1.00 0.00 N ATOM 94 CA TYR A 6 -0.685 6.423 -3.886 1.00 0.00 C ATOM 95 C TYR A 6 -1.306 6.706 -2.479 1.00 0.00 C ATOM 96 O TYR A 6 -0.728 7.304 -1.567 1.00 0.00 O ATOM 97 CB TYR A 6 -1.583 6.234 -5.165 1.00 0.00 C ATOM 98 CG TYR A 6 -0.869 6.352 -6.528 1.00 0.00 C ATOM 99 CD1 TYR A 6 -0.575 7.609 -7.068 1.00 0.00 C ATOM 100 CD2 TYR A 6 -0.496 5.200 -7.231 1.00 0.00 C ATOM 101 CE1 TYR A 6 0.084 7.712 -8.291 1.00 0.00 C ATOM 102 CE2 TYR A 6 0.164 5.305 -8.453 1.00 0.00 C ATOM 103 CZ TYR A 6 0.454 6.560 -8.982 1.00 0.00 C ATOM 104 OH TYR A 6 1.108 6.661 -10.183 1.00 0.00 O ATOM 0 H TYR A 6 0.039 4.528 -4.458 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.241 7.403 -4.057 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.054 5.253 -5.110 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -2.383 6.974 -5.133 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -0.860 8.503 -6.534 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -0.721 4.225 -6.824 1.00 0.00 H new ATOM 0 HE1 TYR A 6 0.308 8.685 -8.704 1.00 0.00 H new ATOM 0 HE2 TYR A 6 0.451 4.413 -8.990 1.00 0.00 H new ATOM 0 HH TYR A 6 1.294 5.764 -10.531 1.00 0.00 H new ATOM 114 N SER A 7 -2.529 6.278 -2.444 1.00 0.00 N ATOM 115 CA SER A 7 -3.546 6.684 -1.436 1.00 0.00 C ATOM 116 C SER A 7 -3.500 5.811 -0.136 1.00 0.00 C ATOM 117 O SER A 7 -2.831 4.775 -0.063 1.00 0.00 O ATOM 118 CB SER A 7 -4.917 6.605 -2.160 1.00 0.00 C ATOM 119 OG SER A 7 -5.963 7.163 -1.367 1.00 0.00 O ATOM 0 H SER A 7 -2.892 5.612 -3.126 1.00 0.00 H new ATOM 0 HA SER A 7 -3.351 7.694 -1.076 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.858 7.135 -3.111 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.149 5.565 -2.389 1.00 0.00 H new ATOM 0 HG SER A 7 -6.812 7.099 -1.853 1.00 0.00 H new ATOM 125 N LYS A 8 -4.254 6.239 0.893 1.00 0.00 N ATOM 126 CA LYS A 8 -4.522 5.405 2.100 1.00 0.00 C ATOM 127 C LYS A 8 -5.503 4.213 1.836 1.00 0.00 C ATOM 128 O LYS A 8 -5.200 3.087 2.233 1.00 0.00 O ATOM 129 CB LYS A 8 -4.974 6.330 3.264 1.00 0.00 C ATOM 130 CG LYS A 8 -5.013 5.643 4.650 1.00 0.00 C ATOM 131 CD LYS A 8 -5.395 6.602 5.791 1.00 0.00 C ATOM 132 CE LYS A 8 -5.392 5.903 7.163 1.00 0.00 C ATOM 133 NZ LYS A 8 -5.765 6.839 8.238 1.00 0.00 N ATOM 0 H LYS A 8 -4.694 7.159 0.921 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.594 4.910 2.388 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.300 7.185 3.315 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.966 6.720 3.037 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.728 4.821 4.621 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.036 5.209 4.861 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.696 7.438 5.810 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -6.384 7.017 5.599 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.089 5.065 7.149 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.403 5.491 7.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.755 6.341 9.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.085 7.626 8.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.719 7.212 8.058 1.00 0.00 H new ATOM 146 N ARG A 9 -6.667 4.454 1.198 1.00 0.00 N ATOM 147 CA ARG A 9 -7.740 3.424 1.003 1.00 0.00 C ATOM 148 C ARG A 9 -7.589 2.316 -0.077 1.00 0.00 C ATOM 149 O ARG A 9 -7.532 1.097 0.097 1.00 0.00 O ATOM 150 CB ARG A 9 -9.123 4.143 1.019 1.00 0.00 C ATOM 151 CG ARG A 9 -9.871 4.108 2.371 1.00 0.00 C ATOM 152 CD ARG A 9 -11.202 4.892 2.392 1.00 0.00 C ATOM 153 NE ARG A 9 -12.280 4.264 1.580 1.00 0.00 N ATOM 154 CZ ARG A 9 -12.617 4.616 0.325 1.00 0.00 C ATOM 155 NH1 ARG A 9 -12.025 5.584 -0.362 1.00 0.00 N ATOM 156 NH2 ARG A 9 -13.590 3.954 -0.259 1.00 0.00 N ATOM 0 H ARG A 9 -6.901 5.363 0.799 1.00 0.00 H new ATOM 0 HA ARG A 9 -7.625 2.755 1.856 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -8.976 5.184 0.731 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.759 3.689 0.259 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.073 3.069 2.633 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -9.216 4.510 3.144 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -11.543 4.984 3.423 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -11.024 5.902 2.024 1.00 0.00 H new ATOM 0 HE ARG A 9 -12.807 3.504 2.010 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -11.262 6.115 0.059 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -12.332 5.797 -1.311 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -14.064 3.200 0.238 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -13.871 4.194 -1.210 1.00 0.00 H new ATOM 184 N GLY A 11 -4.670 2.653 -2.081 1.00 0.00 N ATOM 185 CA GLY A 11 -3.244 2.239 -2.076 1.00 0.00 C ATOM 186 C GLY A 11 -2.852 1.202 -1.002 1.00 0.00 C ATOM 187 O GLY A 11 -2.206 0.206 -1.339 1.00 0.00 O ATOM 0 HA2 GLY A 11 -3.000 1.829 -3.056 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.627 3.127 -1.939 1.00 0.00 H new ATOM 191 N LYS A 12 -3.231 1.435 0.269 1.00 0.00 N ATOM 192 CA LYS A 12 -2.944 0.498 1.391 1.00 0.00 C ATOM 193 C LYS A 12 -4.223 -0.066 2.096 1.00 0.00 C ATOM 194 O LYS A 12 -4.489 0.278 3.252 1.00 0.00 O ATOM 195 CB LYS A 12 -1.858 1.072 2.347 1.00 0.00 C ATOM 196 CG LYS A 12 -2.053 2.486 2.937 1.00 0.00 C ATOM 197 CD LYS A 12 -0.820 2.977 3.717 1.00 0.00 C ATOM 198 CE LYS A 12 -1.056 4.327 4.415 1.00 0.00 C ATOM 199 NZ LYS A 12 0.154 4.770 5.129 1.00 0.00 N ATOM 0 H LYS A 12 -3.742 2.270 0.554 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.505 -0.399 0.953 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.754 0.378 3.181 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.910 1.068 1.809 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.270 3.186 2.130 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.919 2.483 3.598 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.546 2.230 4.463 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.024 3.069 3.033 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.343 5.077 3.677 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.885 4.238 5.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.031 5.683 5.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.411 4.064 5.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.937 4.877 4.453 1.00 0.00 H new ATOM 212 N PRO A 13 -4.954 -1.054 1.497 1.00 0.00 N ATOM 213 CA PRO A 13 -5.689 -2.102 2.254 1.00 0.00 C ATOM 214 C PRO A 13 -4.673 -3.036 2.976 1.00 0.00 C ATOM 215 O PRO A 13 -3.800 -2.663 3.759 1.00 0.00 O ATOM 216 CB PRO A 13 -6.665 -2.582 1.143 1.00 0.00 C ATOM 217 CG PRO A 13 -5.842 -2.543 -0.138 1.00 0.00 C ATOM 218 CD PRO A 13 -4.965 -1.306 0.035 1.00 0.00 C ATOM 0 HA PRO A 13 -6.289 -1.866 3.133 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -7.033 -3.588 1.347 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.537 -1.931 1.074 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -5.243 -3.446 -0.257 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.477 -2.464 -1.020 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.958 -1.478 -0.345 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.370 -0.454 -0.511 1.00 0.00 H new ATOM 226 N ARG A 14 -4.806 -4.260 2.567 1.00 0.00 N ATOM 227 CA ARG A 14 -3.672 -5.259 2.499 1.00 0.00 C ATOM 228 C ARG A 14 -2.239 -4.956 1.961 1.00 0.00 C ATOM 229 O ARG A 14 -1.199 -5.501 2.338 1.00 0.00 O ATOM 230 CB ARG A 14 -4.212 -6.533 1.843 1.00 0.00 C ATOM 231 CG ARG A 14 -4.575 -6.568 0.334 1.00 0.00 C ATOM 232 CD ARG A 14 -3.411 -6.959 -0.597 1.00 0.00 C ATOM 233 NE ARG A 14 -3.743 -6.779 -2.032 1.00 0.00 N ATOM 234 CZ ARG A 14 -3.487 -5.675 -2.758 1.00 0.00 C ATOM 235 NH1 ARG A 14 -2.916 -4.579 -2.276 1.00 0.00 N ATOM 236 NH2 ARG A 14 -3.828 -5.682 -4.026 1.00 0.00 N ATOM 0 H ARG A 14 -5.699 -4.643 2.257 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.405 -5.292 3.555 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.472 -7.316 2.011 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.109 -6.819 2.393 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.393 -7.273 0.187 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.944 -5.586 0.040 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.536 -6.356 -0.352 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.141 -8.000 -0.418 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.203 -7.556 -2.507 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.640 -4.537 -1.295 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.752 -3.778 -2.887 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.272 -6.507 -4.430 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.649 -4.863 -4.607 1.00 0.00 H new ATOM 249 N GLY A 15 -2.343 -3.981 1.119 1.00 0.00 N ATOM 250 CA GLY A 15 -1.235 -3.073 0.722 1.00 0.00 C ATOM 251 C GLY A 15 -0.486 -2.218 1.777 1.00 0.00 C ATOM 252 O GLY A 15 0.402 -1.460 1.388 1.00 0.00 O ATOM 0 H GLY A 15 -3.222 -3.758 0.652 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.487 -3.684 0.217 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.638 -2.384 -0.020 1.00 0.00 H new ATOM 256 N TYR A 16 -0.818 -2.304 3.077 1.00 0.00 N ATOM 257 CA TYR A 16 0.012 -1.705 4.187 1.00 0.00 C ATOM 258 C TYR A 16 1.528 -2.013 4.283 1.00 0.00 C ATOM 259 O TYR A 16 2.441 -1.186 4.290 1.00 0.00 O ATOM 260 CB TYR A 16 -0.704 -1.876 5.555 1.00 0.00 C ATOM 261 CG TYR A 16 -1.330 -0.591 6.123 1.00 0.00 C ATOM 262 CD1 TYR A 16 -0.519 0.344 6.778 1.00 0.00 C ATOM 263 CD2 TYR A 16 -2.693 -0.322 5.970 1.00 0.00 C ATOM 264 CE1 TYR A 16 -1.063 1.535 7.256 1.00 0.00 C ATOM 265 CE2 TYR A 16 -3.234 0.874 6.438 1.00 0.00 C ATOM 266 CZ TYR A 16 -2.418 1.801 7.079 1.00 0.00 C ATOM 267 OH TYR A 16 -2.947 2.985 7.526 1.00 0.00 O ATOM 0 H TYR A 16 -1.657 -2.782 3.407 1.00 0.00 H new ATOM 0 HA TYR A 16 0.060 -0.660 3.880 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.486 -2.627 5.448 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.013 -2.264 6.278 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.533 0.141 6.913 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.331 -1.046 5.486 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.434 2.251 7.763 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -4.285 1.081 6.303 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.905 3.013 7.323 1.00 0.00 H new ATOM 277 N ALA A 17 1.628 -3.299 4.226 1.00 0.00 N ATOM 278 CA ALA A 17 2.785 -3.991 3.595 1.00 0.00 C ATOM 279 C ALA A 17 2.703 -4.008 2.035 1.00 0.00 C ATOM 280 O ALA A 17 2.229 -4.977 1.435 1.00 0.00 O ATOM 281 CB ALA A 17 2.883 -5.405 4.204 1.00 0.00 C ATOM 0 H ALA A 17 0.926 -3.933 4.607 1.00 0.00 H new ATOM 0 HA ALA A 17 3.700 -3.439 3.810 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.724 -5.936 3.758 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.032 -5.328 5.281 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.962 -5.952 4.003 1.00 0.00 H new ATOM 287 N PHE A 18 3.172 -2.926 1.377 1.00 0.00 N ATOM 288 CA PHE A 18 3.175 -2.829 -0.119 1.00 0.00 C ATOM 289 C PHE A 18 4.365 -3.546 -0.844 1.00 0.00 C ATOM 290 O PHE A 18 4.229 -3.905 -2.015 1.00 0.00 O ATOM 291 CB PHE A 18 3.030 -1.346 -0.573 1.00 0.00 C ATOM 292 CG PHE A 18 2.372 -1.153 -1.953 1.00 0.00 C ATOM 293 CD1 PHE A 18 0.980 -1.052 -2.058 1.00 0.00 C ATOM 294 CD2 PHE A 18 3.150 -1.112 -3.115 1.00 0.00 C ATOM 295 CE1 PHE A 18 0.376 -0.917 -3.306 1.00 0.00 C ATOM 296 CE2 PHE A 18 2.543 -0.988 -4.363 1.00 0.00 C ATOM 297 CZ PHE A 18 1.157 -0.886 -4.456 1.00 0.00 C ATOM 0 H PHE A 18 3.554 -2.105 1.846 1.00 0.00 H new ATOM 0 HA PHE A 18 2.300 -3.395 -0.440 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.443 -0.809 0.172 1.00 0.00 H new ATOM 0 HB3 PHE A 18 4.019 -0.888 -0.591 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.371 -1.079 -1.167 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.226 -1.177 -3.044 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.698 -0.836 -3.380 1.00 0.00 H new ATOM 0 HE2 PHE A 18 3.147 -0.971 -5.258 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.688 -0.783 -5.423 1.00 0.00 H new ATOM 307 N ILE A 19 5.511 -3.768 -0.172 1.00 0.00 N ATOM 308 CA ILE A 19 6.677 -4.561 -0.703 1.00 0.00 C ATOM 309 C ILE A 19 6.457 -6.003 -1.265 1.00 0.00 C ATOM 310 O ILE A 19 6.814 -6.432 -2.364 1.00 0.00 O ATOM 311 CB ILE A 19 7.943 -4.513 0.234 1.00 0.00 C ATOM 312 CG1 ILE A 19 7.979 -3.558 1.471 1.00 0.00 C ATOM 313 CG2 ILE A 19 9.231 -4.323 -0.600 1.00 0.00 C ATOM 314 CD1 ILE A 19 7.135 -4.051 2.663 1.00 0.00 C ATOM 0 H ILE A 19 5.672 -3.405 0.767 1.00 0.00 H new ATOM 0 HA ILE A 19 6.850 -3.992 -1.617 1.00 0.00 H new ATOM 0 HB ILE A 19 7.870 -5.491 0.710 1.00 0.00 H new ATOM 0 HG12 ILE A 19 9.013 -3.437 1.795 1.00 0.00 H new ATOM 0 HG13 ILE A 19 7.623 -2.573 1.168 1.00 0.00 H new ATOM 0 HG21 ILE A 19 10.094 -4.292 0.065 1.00 0.00 H new ATOM 0 HG22 ILE A 19 9.339 -5.154 -1.297 1.00 0.00 H new ATOM 0 HG23 ILE A 19 9.169 -3.388 -1.157 1.00 0.00 H new ATOM 0 HD11 ILE A 19 7.210 -3.336 3.482 1.00 0.00 H new ATOM 0 HD12 ILE A 19 6.093 -4.144 2.357 1.00 0.00 H new ATOM 0 HD13 ILE A 19 7.504 -5.022 2.994 1.00 0.00 H new ATOM 326 N GLU A 20 5.777 -6.623 -0.356 1.00 0.00 N ATOM 327 CA GLU A 20 4.940 -7.830 -0.570 1.00 0.00 C ATOM 328 C GLU A 20 3.794 -7.651 -1.612 1.00 0.00 C ATOM 329 O GLU A 20 3.738 -8.378 -2.608 1.00 0.00 O ATOM 330 CB GLU A 20 4.356 -8.220 0.828 1.00 0.00 C ATOM 331 CG GLU A 20 5.144 -9.297 1.599 1.00 0.00 C ATOM 332 CD GLU A 20 4.476 -9.650 2.930 1.00 0.00 C ATOM 333 OE1 GLU A 20 3.618 -10.523 3.049 1.00 0.00 O ATOM 334 OE2 GLU A 20 4.934 -8.875 3.962 1.00 0.00 O ATOM 0 H GLU A 20 5.769 -6.311 0.615 1.00 0.00 H new ATOM 0 HA GLU A 20 5.568 -8.613 -0.996 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.304 -7.322 1.444 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.334 -8.572 0.690 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.228 -10.194 0.986 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.158 -8.942 1.785 1.00 0.00 H new ATOM 342 N TYR A 21 2.885 -6.706 -1.324 1.00 0.00 N ATOM 343 CA TYR A 21 1.581 -6.597 -2.038 1.00 0.00 C ATOM 344 C TYR A 21 1.597 -5.389 -3.005 1.00 0.00 C ATOM 345 O TYR A 21 2.065 -5.453 -4.142 1.00 0.00 O ATOM 346 CB TYR A 21 0.389 -6.617 -1.037 1.00 0.00 C ATOM 347 CG TYR A 21 0.192 -7.923 -0.242 1.00 0.00 C ATOM 348 CD1 TYR A 21 -0.321 -9.063 -0.873 1.00 0.00 C ATOM 349 CD2 TYR A 21 0.528 -7.987 1.115 1.00 0.00 C ATOM 350 CE1 TYR A 21 -0.480 -10.249 -0.161 1.00 0.00 C ATOM 351 CE2 TYR A 21 0.373 -9.174 1.825 1.00 0.00 C ATOM 352 CZ TYR A 21 -0.130 -10.305 1.187 1.00 0.00 C ATOM 353 OH TYR A 21 -0.277 -11.475 1.883 1.00 0.00 O ATOM 354 OXT TYR A 21 1.035 -4.254 -2.477 1.00 0.00 O ATOM 0 H TYR A 21 3.020 -5.999 -0.601 1.00 0.00 H new ATOM 0 HA TYR A 21 1.430 -7.475 -2.666 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.523 -5.801 -0.327 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.527 -6.411 -1.590 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -0.595 -9.022 -1.917 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.910 -7.109 1.615 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.875 -11.126 -0.653 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.643 -9.218 2.870 1.00 0.00 H new ATOM 0 HH TYR A 21 0.014 -11.343 2.810 1.00 0.00 H new