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 5.711 0.465 3.950 1.00 0.00 N ATOM 25 CA ILE A 2 5.262 0.671 2.542 1.00 0.00 C ATOM 26 C ILE A 2 6.471 0.802 1.561 1.00 0.00 C ATOM 27 O ILE A 2 7.530 1.354 1.877 1.00 0.00 O ATOM 28 CB ILE A 2 4.268 1.871 2.359 1.00 0.00 C ATOM 29 CG1 ILE A 2 4.800 3.252 2.850 1.00 0.00 C ATOM 30 CG2 ILE A 2 2.874 1.557 2.952 1.00 0.00 C ATOM 31 CD1 ILE A 2 4.098 4.474 2.240 1.00 0.00 C ATOM 0 HA ILE A 2 4.703 -0.230 2.290 1.00 0.00 H new ATOM 0 HB ILE A 2 4.170 1.980 1.279 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.699 3.298 3.934 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.865 3.314 2.626 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.215 2.413 2.805 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.454 0.685 2.451 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.970 1.352 4.018 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.538 5.386 2.644 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.220 4.461 1.157 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.037 4.444 2.486 1.00 0.00 H new ATOM 43 N HIS A 3 6.225 0.332 0.332 1.00 0.00 N ATOM 44 CA HIS A 3 7.102 0.562 -0.841 1.00 0.00 C ATOM 45 C HIS A 3 6.592 1.796 -1.647 1.00 0.00 C ATOM 46 O HIS A 3 7.217 2.858 -1.611 1.00 0.00 O ATOM 47 CB HIS A 3 7.175 -0.776 -1.633 1.00 0.00 C ATOM 48 CG HIS A 3 8.174 -0.806 -2.790 1.00 0.00 C ATOM 49 ND1 HIS A 3 9.556 -0.825 -2.631 1.00 0.00 N ATOM 50 CD2 HIS A 3 7.826 -0.827 -4.152 1.00 0.00 C ATOM 51 CE1 HIS A 3 9.919 -0.848 -3.955 1.00 0.00 C ATOM 52 NE2 HIS A 3 8.962 -0.852 -4.934 1.00 0.00 N ATOM 0 H HIS A 3 5.401 -0.228 0.113 1.00 0.00 H new ATOM 0 HA HIS A 3 8.124 0.824 -0.566 1.00 0.00 H new ATOM 0 HB2 HIS A 3 7.428 -1.576 -0.937 1.00 0.00 H new ATOM 0 HB3 HIS A 3 6.183 -0.999 -2.027 1.00 0.00 H new ATOM 0 HD2 HIS A 3 6.815 -0.824 -4.531 1.00 0.00 H new ATOM 0 HE1 HIS A 3 10.964 -0.863 -4.225 1.00 0.00 H new ATOM 0 HE2 HIS A 3 9.061 -0.869 -5.949 1.00 0.00 H new ATOM 60 N MET A 4 5.475 1.626 -2.375 1.00 0.00 N ATOM 61 CA MET A 4 4.916 2.660 -3.290 1.00 0.00 C ATOM 62 C MET A 4 3.384 2.633 -3.199 1.00 0.00 C ATOM 63 O MET A 4 2.707 1.995 -4.013 1.00 0.00 O ATOM 64 CB MET A 4 5.440 2.486 -4.747 1.00 0.00 C ATOM 65 CG MET A 4 6.925 2.824 -4.967 1.00 0.00 C ATOM 66 SD MET A 4 7.343 2.582 -6.705 1.00 0.00 S ATOM 67 CE MET A 4 9.126 2.842 -6.645 1.00 0.00 C ATOM 0 H MET A 4 4.925 0.767 -2.352 1.00 0.00 H new ATOM 0 HA MET A 4 5.259 3.646 -2.977 1.00 0.00 H new ATOM 0 HB2 MET A 4 5.272 1.453 -5.053 1.00 0.00 H new ATOM 0 HB3 MET A 4 4.842 3.115 -5.406 1.00 0.00 H new ATOM 0 HG2 MET A 4 7.122 3.855 -4.674 1.00 0.00 H new ATOM 0 HG3 MET A 4 7.551 2.190 -4.339 1.00 0.00 H new ATOM 0 HE1 MET A 4 9.544 2.728 -7.645 1.00 0.00 H new ATOM 0 HE2 MET A 4 9.335 3.846 -6.277 1.00 0.00 H new ATOM 0 HE3 MET A 4 9.578 2.109 -5.977 1.00 0.00 H new ATOM 77 N VAL A 5 2.836 3.405 -2.239 1.00 0.00 N ATOM 78 CA VAL A 5 1.386 3.673 -2.205 1.00 0.00 C ATOM 79 C VAL A 5 0.989 4.732 -3.279 1.00 0.00 C ATOM 80 O VAL A 5 1.610 5.770 -3.525 1.00 0.00 O ATOM 81 CB VAL A 5 0.774 4.057 -0.815 1.00 0.00 C ATOM 82 CG1 VAL A 5 0.820 2.906 0.197 1.00 0.00 C ATOM 83 CG2 VAL A 5 1.250 5.390 -0.195 1.00 0.00 C ATOM 0 H VAL A 5 3.367 3.847 -1.488 1.00 0.00 H new ATOM 0 HA VAL A 5 0.945 2.703 -2.434 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.270 4.248 -1.064 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.382 3.233 1.140 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.255 2.058 -0.191 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.855 2.608 0.362 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.755 5.542 0.764 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.329 5.357 -0.045 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.002 6.212 -0.866 1.00 0.00 H new ATOM 93 N TYR A 6 -0.217 4.443 -3.725 1.00 0.00 N ATOM 94 CA TYR A 6 -1.278 5.446 -4.015 1.00 0.00 C ATOM 95 C TYR A 6 -1.537 6.367 -2.775 1.00 0.00 C ATOM 96 O TYR A 6 -0.750 7.231 -2.382 1.00 0.00 O ATOM 97 CB TYR A 6 -2.467 4.709 -4.740 1.00 0.00 C ATOM 98 CG TYR A 6 -2.163 3.914 -6.025 1.00 0.00 C ATOM 99 CD1 TYR A 6 -1.984 4.572 -7.245 1.00 0.00 C ATOM 100 CD2 TYR A 6 -2.073 2.517 -5.978 1.00 0.00 C ATOM 101 CE1 TYR A 6 -1.714 3.844 -8.403 1.00 0.00 C ATOM 102 CE2 TYR A 6 -1.800 1.792 -7.135 1.00 0.00 C ATOM 103 CZ TYR A 6 -1.622 2.455 -8.346 1.00 0.00 C ATOM 104 OH TYR A 6 -1.359 1.738 -9.485 1.00 0.00 O ATOM 0 H TYR A 6 -0.516 3.485 -3.908 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.993 6.208 -4.740 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.918 4.022 -4.024 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -3.222 5.457 -4.983 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.055 5.649 -7.291 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.216 2.000 -5.041 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.576 4.356 -9.344 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.726 0.715 -7.093 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.327 0.782 -9.270 1.00 0.00 H new ATOM 114 N SER A 7 -2.707 6.139 -2.267 1.00 0.00 N ATOM 115 CA SER A 7 -3.367 6.953 -1.209 1.00 0.00 C ATOM 116 C SER A 7 -3.612 6.047 0.051 1.00 0.00 C ATOM 117 O SER A 7 -2.731 5.266 0.430 1.00 0.00 O ATOM 118 CB SER A 7 -4.603 7.649 -1.846 1.00 0.00 C ATOM 119 OG SER A 7 -4.222 8.562 -2.872 1.00 0.00 O ATOM 0 H SER A 7 -3.282 5.352 -2.570 1.00 0.00 H new ATOM 0 HA SER A 7 -2.754 7.769 -0.825 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.272 6.895 -2.260 1.00 0.00 H new ATOM 0 HB3 SER A 7 -5.160 8.180 -1.074 1.00 0.00 H new ATOM 0 HG SER A 7 -5.023 8.980 -3.252 1.00 0.00 H new ATOM 125 N LYS A 8 -4.766 6.170 0.738 1.00 0.00 N ATOM 126 CA LYS A 8 -5.157 5.269 1.863 1.00 0.00 C ATOM 127 C LYS A 8 -5.982 4.027 1.392 1.00 0.00 C ATOM 128 O LYS A 8 -5.624 2.900 1.738 1.00 0.00 O ATOM 129 CB LYS A 8 -5.853 6.101 2.976 1.00 0.00 C ATOM 130 CG LYS A 8 -6.026 5.347 4.315 1.00 0.00 C ATOM 131 CD LYS A 8 -6.687 6.205 5.414 1.00 0.00 C ATOM 132 CE LYS A 8 -6.839 5.501 6.776 1.00 0.00 C ATOM 133 NZ LYS A 8 -7.863 4.436 6.763 1.00 0.00 N ATOM 0 H LYS A 8 -5.458 6.892 0.536 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.254 4.833 2.291 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.273 7.007 3.154 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.834 6.416 2.620 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.630 4.455 4.147 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.050 5.010 4.664 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.097 7.111 5.552 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.673 6.516 5.069 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.880 5.072 7.066 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.100 6.240 7.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.921 3.999 7.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.786 4.845 6.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.604 3.714 6.061 1.00 0.00 H new ATOM 146 N ARG A 9 -7.090 4.225 0.649 1.00 0.00 N ATOM 147 CA ARG A 9 -8.020 3.126 0.223 1.00 0.00 C ATOM 148 C ARG A 9 -7.577 2.108 -0.864 1.00 0.00 C ATOM 149 O ARG A 9 -7.433 0.890 -0.733 1.00 0.00 O ATOM 150 CB ARG A 9 -9.446 3.720 0.029 1.00 0.00 C ATOM 151 CG ARG A 9 -10.382 3.555 1.245 1.00 0.00 C ATOM 152 CD ARG A 9 -11.775 4.164 1.010 1.00 0.00 C ATOM 153 NE ARG A 9 -12.625 3.988 2.213 1.00 0.00 N ATOM 154 CZ ARG A 9 -13.886 4.433 2.332 1.00 0.00 C ATOM 155 NH1 ARG A 9 -14.535 5.092 1.381 1.00 0.00 N ATOM 156 NH2 ARG A 9 -14.515 4.203 3.463 1.00 0.00 N ATOM 0 H ARG A 9 -7.377 5.147 0.321 1.00 0.00 H new ATOM 0 HA ARG A 9 -8.002 2.421 1.054 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.355 4.782 -0.201 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.909 3.245 -0.836 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.488 2.495 1.475 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -9.926 4.027 2.116 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -11.681 5.224 0.775 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -12.247 3.688 0.150 1.00 0.00 H new ATOM 0 HE ARG A 9 -12.222 3.492 3.008 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.075 5.289 0.492 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -15.494 5.402 1.539 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -14.044 3.701 4.215 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -15.474 4.527 3.588 1.00 0.00 H new ATOM 184 N GLY A 11 -4.328 2.757 -1.900 1.00 0.00 N ATOM 185 CA GLY A 11 -2.888 2.536 -1.628 1.00 0.00 C ATOM 186 C GLY A 11 -2.581 1.493 -0.548 1.00 0.00 C ATOM 187 O GLY A 11 -1.903 0.507 -0.838 1.00 0.00 O ATOM 0 HA2 GLY A 11 -2.402 2.230 -2.555 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.441 3.485 -1.332 1.00 0.00 H new ATOM 191 N LYS A 12 -3.063 1.720 0.683 1.00 0.00 N ATOM 192 CA LYS A 12 -2.807 0.807 1.833 1.00 0.00 C ATOM 193 C LYS A 12 -4.086 0.187 2.488 1.00 0.00 C ATOM 194 O LYS A 12 -4.378 0.469 3.655 1.00 0.00 O ATOM 195 CB LYS A 12 -1.790 1.456 2.816 1.00 0.00 C ATOM 196 CG LYS A 12 -2.156 2.827 3.430 1.00 0.00 C ATOM 197 CD LYS A 12 -1.035 3.400 4.314 1.00 0.00 C ATOM 198 CE LYS A 12 -1.448 4.712 5.002 1.00 0.00 C ATOM 199 NZ LYS A 12 -0.365 5.217 5.864 1.00 0.00 N ATOM 0 H LYS A 12 -3.637 2.530 0.920 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.331 -0.091 1.438 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.622 0.756 3.635 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.841 1.566 2.292 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.377 3.532 2.629 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.064 2.724 4.024 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.761 2.666 5.071 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.148 3.575 3.705 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.697 5.459 4.249 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.346 4.548 5.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.667 6.103 6.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.146 4.511 6.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.483 5.394 5.288 1.00 0.00 H new ATOM 212 N PRO A 13 -4.791 -0.782 1.831 1.00 0.00 N ATOM 213 CA PRO A 13 -5.528 -1.871 2.525 1.00 0.00 C ATOM 214 C PRO A 13 -4.510 -2.847 3.186 1.00 0.00 C ATOM 215 O PRO A 13 -3.630 -2.523 3.984 1.00 0.00 O ATOM 216 CB PRO A 13 -6.502 -2.278 1.381 1.00 0.00 C ATOM 217 CG PRO A 13 -5.671 -2.172 0.107 1.00 0.00 C ATOM 218 CD PRO A 13 -4.766 -0.971 0.361 1.00 0.00 C ATOM 0 HA PRO A 13 -6.129 -1.692 3.417 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.879 -3.290 1.524 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.368 -1.617 1.345 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -5.092 -3.079 -0.070 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.301 -2.020 -0.770 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.753 -1.156 0.003 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.130 -0.084 -0.158 1.00 0.00 H new ATOM 226 N ARG A 14 -4.648 -4.043 2.703 1.00 0.00 N ATOM 227 CA ARG A 14 -3.514 -5.029 2.527 1.00 0.00 C ATOM 228 C ARG A 14 -2.098 -4.688 1.969 1.00 0.00 C ATOM 229 O ARG A 14 -1.051 -5.267 2.266 1.00 0.00 O ATOM 230 CB ARG A 14 -4.079 -6.252 1.799 1.00 0.00 C ATOM 231 CG ARG A 14 -4.635 -6.152 0.353 1.00 0.00 C ATOM 232 CD ARG A 14 -3.582 -6.272 -0.764 1.00 0.00 C ATOM 233 NE ARG A 14 -4.112 -5.835 -2.080 1.00 0.00 N ATOM 234 CZ ARG A 14 -3.793 -4.688 -2.711 1.00 0.00 C ATOM 235 NH1 ARG A 14 -2.951 -3.781 -2.235 1.00 0.00 N ATOM 236 NH2 ARG A 14 -4.355 -4.452 -3.874 1.00 0.00 N ATOM 0 H ARG A 14 -5.550 -4.412 2.401 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.208 -5.133 3.568 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.290 -7.004 1.783 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.883 -6.647 2.420 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.381 -6.934 0.213 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -5.150 -5.197 0.244 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.711 -5.670 -0.506 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.245 -7.306 -0.835 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.774 -6.456 -2.546 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.497 -3.930 -1.334 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.757 -2.934 -2.770 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.009 -5.127 -4.271 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.137 -3.594 -4.381 1.00 0.00 H new ATOM 249 N GLY A 15 -2.222 -3.644 1.218 1.00 0.00 N ATOM 250 CA GLY A 15 -1.115 -2.718 0.857 1.00 0.00 C ATOM 251 C GLY A 15 -0.354 -1.919 1.949 1.00 0.00 C ATOM 252 O GLY A 15 0.529 -1.138 1.596 1.00 0.00 O ATOM 0 H GLY A 15 -3.115 -3.372 0.807 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.373 -3.303 0.314 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.523 -1.991 0.155 1.00 0.00 H new ATOM 256 N TYR A 16 -0.677 -2.076 3.245 1.00 0.00 N ATOM 257 CA TYR A 16 0.181 -1.577 4.381 1.00 0.00 C ATOM 258 C TYR A 16 1.687 -1.950 4.442 1.00 0.00 C ATOM 259 O TYR A 16 2.637 -1.169 4.507 1.00 0.00 O ATOM 260 CB TYR A 16 -0.534 -1.822 5.739 1.00 0.00 C ATOM 261 CG TYR A 16 -1.125 -0.566 6.401 1.00 0.00 C ATOM 262 CD1 TYR A 16 -0.287 0.306 7.108 1.00 0.00 C ATOM 263 CD2 TYR A 16 -2.487 -0.268 6.298 1.00 0.00 C ATOM 264 CE1 TYR A 16 -0.804 1.459 7.694 1.00 0.00 C ATOM 265 CE2 TYR A 16 -3.001 0.892 6.873 1.00 0.00 C ATOM 266 CZ TYR A 16 -2.160 1.755 7.570 1.00 0.00 C ATOM 267 OH TYR A 16 -2.661 2.904 8.123 1.00 0.00 O ATOM 0 H TYR A 16 -1.529 -2.546 3.553 1.00 0.00 H new ATOM 0 HA TYR A 16 0.267 -0.516 4.148 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.336 -2.544 5.585 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.176 -2.277 6.429 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.766 0.083 7.199 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.145 -0.942 5.769 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.154 2.123 8.244 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -4.052 1.122 6.778 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.623 2.960 7.945 1.00 0.00 H new ATOM 277 N ALA A 17 1.736 -3.233 4.301 1.00 0.00 N ATOM 278 CA ALA A 17 2.858 -3.922 3.611 1.00 0.00 C ATOM 279 C ALA A 17 2.703 -3.917 2.057 1.00 0.00 C ATOM 280 O ALA A 17 2.217 -4.887 1.465 1.00 0.00 O ATOM 281 CB ALA A 17 2.975 -5.343 4.200 1.00 0.00 C ATOM 0 H ALA A 17 1.015 -3.864 4.650 1.00 0.00 H new ATOM 0 HA ALA A 17 3.787 -3.380 3.789 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.792 -5.873 3.711 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.173 -5.278 5.270 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.043 -5.883 4.036 1.00 0.00 H new ATOM 287 N PHE A 18 3.138 -2.824 1.393 1.00 0.00 N ATOM 288 CA PHE A 18 3.112 -2.726 -0.104 1.00 0.00 C ATOM 289 C PHE A 18 4.265 -3.485 -0.847 1.00 0.00 C ATOM 290 O PHE A 18 4.124 -3.781 -2.035 1.00 0.00 O ATOM 291 CB PHE A 18 3.036 -1.234 -0.561 1.00 0.00 C ATOM 292 CG PHE A 18 2.301 -1.002 -1.898 1.00 0.00 C ATOM 293 CD1 PHE A 18 2.963 -1.160 -3.123 1.00 0.00 C ATOM 294 CD2 PHE A 18 0.942 -0.673 -1.898 1.00 0.00 C ATOM 295 CE1 PHE A 18 2.266 -1.037 -4.322 1.00 0.00 C ATOM 296 CE2 PHE A 18 0.250 -0.528 -3.100 1.00 0.00 C ATOM 297 CZ PHE A 18 0.911 -0.717 -4.309 1.00 0.00 C ATOM 0 H PHE A 18 3.511 -1.996 1.856 1.00 0.00 H new ATOM 0 HA PHE A 18 2.204 -3.249 -0.402 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.537 -0.656 0.217 1.00 0.00 H new ATOM 0 HB3 PHE A 18 4.050 -0.843 -0.648 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.021 -1.379 -3.137 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.425 -0.530 -0.961 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.776 -1.190 -5.262 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.798 -0.269 -3.092 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.372 -0.615 -5.239 1.00 0.00 H new ATOM 307 N ILE A 19 5.392 -3.808 -0.184 1.00 0.00 N ATOM 308 CA ILE A 19 6.558 -4.537 -0.794 1.00 0.00 C ATOM 309 C ILE A 19 6.351 -5.864 -1.590 1.00 0.00 C ATOM 310 O ILE A 19 6.743 -6.112 -2.732 1.00 0.00 O ATOM 311 CB ILE A 19 7.803 -4.637 0.164 1.00 0.00 C ATOM 312 CG1 ILE A 19 7.830 -3.865 1.523 1.00 0.00 C ATOM 313 CG2 ILE A 19 9.098 -4.319 -0.618 1.00 0.00 C ATOM 314 CD1 ILE A 19 6.998 -4.517 2.643 1.00 0.00 C ATOM 0 H ILE A 19 5.536 -3.575 0.799 1.00 0.00 H new ATOM 0 HA ILE A 19 6.747 -3.841 -1.612 1.00 0.00 H new ATOM 0 HB ILE A 19 7.716 -5.671 0.496 1.00 0.00 H new ATOM 0 HG12 ILE A 19 8.864 -3.780 1.858 1.00 0.00 H new ATOM 0 HG13 ILE A 19 7.464 -2.852 1.358 1.00 0.00 H new ATOM 0 HG21 ILE A 19 9.955 -4.390 0.052 1.00 0.00 H new ATOM 0 HG22 ILE A 19 9.215 -5.033 -1.434 1.00 0.00 H new ATOM 0 HG23 ILE A 19 9.039 -3.309 -1.025 1.00 0.00 H new ATOM 0 HD11 ILE A 19 7.073 -3.916 3.549 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.955 -4.577 2.333 1.00 0.00 H new ATOM 0 HD13 ILE A 19 7.376 -5.520 2.840 1.00 0.00 H new ATOM 326 N GLU A 20 5.632 -6.611 -0.822 1.00 0.00 N ATOM 327 CA GLU A 20 4.808 -7.761 -1.267 1.00 0.00 C ATOM 328 C GLU A 20 3.580 -7.353 -2.137 1.00 0.00 C ATOM 329 O GLU A 20 3.461 -7.769 -3.292 1.00 0.00 O ATOM 330 CB GLU A 20 4.363 -8.523 0.026 1.00 0.00 C ATOM 331 CG GLU A 20 5.230 -9.732 0.440 1.00 0.00 C ATOM 332 CD GLU A 20 6.624 -9.355 0.958 1.00 0.00 C ATOM 333 OE1 GLU A 20 6.844 -8.988 2.110 1.00 0.00 O ATOM 334 OE2 GLU A 20 7.584 -9.463 -0.012 1.00 0.00 O ATOM 0 H GLU A 20 5.578 -6.457 0.185 1.00 0.00 H new ATOM 0 HA GLU A 20 5.404 -8.396 -1.923 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.348 -7.813 0.853 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.339 -8.869 -0.116 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.706 -10.293 1.214 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.340 -10.397 -0.417 1.00 0.00 H new ATOM 342 N TYR A 21 2.682 -6.550 -1.547 1.00 0.00 N ATOM 343 CA TYR A 21 1.344 -6.258 -2.132 1.00 0.00 C ATOM 344 C TYR A 21 1.352 -4.920 -2.912 1.00 0.00 C ATOM 345 O TYR A 21 0.736 -3.910 -2.565 1.00 0.00 O ATOM 346 CB TYR A 21 0.242 -6.300 -1.037 1.00 0.00 C ATOM 347 CG TYR A 21 0.002 -7.659 -0.354 1.00 0.00 C ATOM 348 CD1 TYR A 21 -0.679 -8.678 -1.030 1.00 0.00 C ATOM 349 CD2 TYR A 21 0.455 -7.888 0.950 1.00 0.00 C ATOM 350 CE1 TYR A 21 -0.903 -9.906 -0.410 1.00 0.00 C ATOM 351 CE2 TYR A 21 0.232 -9.116 1.568 1.00 0.00 C ATOM 352 CZ TYR A 21 -0.447 -10.123 0.888 1.00 0.00 C ATOM 353 OH TYR A 21 -0.670 -11.332 1.495 1.00 0.00 O ATOM 354 OXT TYR A 21 2.111 -4.991 -4.052 1.00 0.00 O ATOM 0 H TYR A 21 2.851 -6.082 -0.656 1.00 0.00 H new ATOM 0 HA TYR A 21 1.107 -7.038 -2.855 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.498 -5.572 -0.267 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.696 -5.973 -1.485 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.033 -8.512 -2.037 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.981 -7.108 1.480 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.430 -10.689 -0.936 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.586 -9.287 2.574 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.288 -11.320 2.397 1.00 0.00 H new