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 6.647 0.458 3.219 1.00 0.00 N ATOM 25 CA ILE A 2 5.979 0.711 1.906 1.00 0.00 C ATOM 26 C ILE A 2 6.998 0.636 0.730 1.00 0.00 C ATOM 27 O ILE A 2 8.174 0.996 0.842 1.00 0.00 O ATOM 28 CB ILE A 2 5.140 2.042 1.843 1.00 0.00 C ATOM 29 CG1 ILE A 2 5.932 3.329 2.231 1.00 0.00 C ATOM 30 CG2 ILE A 2 3.811 1.923 2.626 1.00 0.00 C ATOM 31 CD1 ILE A 2 5.298 4.656 1.791 1.00 0.00 C ATOM 0 HA ILE A 2 5.251 -0.093 1.799 1.00 0.00 H new ATOM 0 HB ILE A 2 4.899 2.171 0.788 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.053 3.347 3.314 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.931 3.263 1.799 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.263 2.863 2.557 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.209 1.120 2.201 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.024 1.703 3.672 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.929 5.485 2.111 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.202 4.671 0.705 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.311 4.756 2.244 1.00 0.00 H new ATOM 43 N HIS A 3 6.463 0.209 -0.423 1.00 0.00 N ATOM 44 CA HIS A 3 7.156 0.271 -1.738 1.00 0.00 C ATOM 45 C HIS A 3 6.587 1.468 -2.557 1.00 0.00 C ATOM 46 O HIS A 3 7.261 2.490 -2.713 1.00 0.00 O ATOM 47 CB HIS A 3 7.030 -1.128 -2.404 1.00 0.00 C ATOM 48 CG HIS A 3 7.836 -1.324 -3.687 1.00 0.00 C ATOM 49 ND1 HIS A 3 9.173 -1.702 -3.715 1.00 0.00 N ATOM 50 CD2 HIS A 3 7.330 -1.170 -4.991 1.00 0.00 C ATOM 51 CE1 HIS A 3 9.355 -1.734 -5.077 1.00 0.00 C ATOM 52 NE2 HIS A 3 8.318 -1.431 -5.918 1.00 0.00 N ATOM 0 H HIS A 3 5.528 -0.195 -0.480 1.00 0.00 H new ATOM 0 HA HIS A 3 8.224 0.474 -1.656 1.00 0.00 H new ATOM 0 HB2 HIS A 3 7.341 -1.883 -1.682 1.00 0.00 H new ATOM 0 HB3 HIS A 3 5.979 -1.312 -2.625 1.00 0.00 H new ATOM 0 HD2 HIS A 3 6.315 -0.888 -5.231 1.00 0.00 H new ATOM 0 HE1 HIS A 3 10.319 -1.999 -5.485 1.00 0.00 H new ATOM 0 HE2 HIS A 3 8.285 -1.406 -6.937 1.00 0.00 H new ATOM 60 N MET A 4 5.349 1.323 -3.057 1.00 0.00 N ATOM 61 CA MET A 4 4.624 2.392 -3.792 1.00 0.00 C ATOM 62 C MET A 4 3.144 2.334 -3.377 1.00 0.00 C ATOM 63 O MET A 4 2.326 1.667 -4.016 1.00 0.00 O ATOM 64 CB MET A 4 4.890 2.278 -5.322 1.00 0.00 C ATOM 65 CG MET A 4 4.360 3.451 -6.174 1.00 0.00 C ATOM 66 SD MET A 4 2.568 3.340 -6.380 1.00 0.00 S ATOM 67 CE MET A 4 2.134 5.058 -6.711 1.00 0.00 C ATOM 0 H MET A 4 4.814 0.460 -2.966 1.00 0.00 H new ATOM 0 HA MET A 4 4.987 3.386 -3.531 1.00 0.00 H new ATOM 0 HB2 MET A 4 5.965 2.192 -5.482 1.00 0.00 H new ATOM 0 HB3 MET A 4 4.439 1.354 -5.685 1.00 0.00 H new ATOM 0 HG2 MET A 4 4.617 4.397 -5.698 1.00 0.00 H new ATOM 0 HG3 MET A 4 4.844 3.444 -7.151 1.00 0.00 H new ATOM 0 HE1 MET A 4 1.057 5.139 -6.859 1.00 0.00 H new ATOM 0 HE2 MET A 4 2.432 5.678 -5.866 1.00 0.00 H new ATOM 0 HE3 MET A 4 2.650 5.397 -7.609 1.00 0.00 H new ATOM 77 N VAL A 5 2.803 3.106 -2.328 1.00 0.00 N ATOM 78 CA VAL A 5 1.396 3.476 -2.072 1.00 0.00 C ATOM 79 C VAL A 5 1.047 4.768 -2.867 1.00 0.00 C ATOM 80 O VAL A 5 1.788 5.747 -2.986 1.00 0.00 O ATOM 81 CB VAL A 5 0.979 3.626 -0.570 1.00 0.00 C ATOM 82 CG1 VAL A 5 1.059 2.300 0.198 1.00 0.00 C ATOM 83 CG2 VAL A 5 1.644 4.774 0.221 1.00 0.00 C ATOM 0 H VAL A 5 3.470 3.481 -1.653 1.00 0.00 H new ATOM 0 HA VAL A 5 0.813 2.623 -2.419 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.066 3.928 -0.645 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.760 2.461 1.234 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.393 1.571 -0.264 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.082 1.925 0.170 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.273 4.772 1.246 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.725 4.634 0.226 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.404 5.727 -0.250 1.00 0.00 H new ATOM 93 N TYR A 6 -0.222 4.745 -3.237 1.00 0.00 N ATOM 94 CA TYR A 6 -1.115 5.934 -3.215 1.00 0.00 C ATOM 95 C TYR A 6 -1.162 6.584 -1.796 1.00 0.00 C ATOM 96 O TYR A 6 -0.269 7.292 -1.325 1.00 0.00 O ATOM 97 CB TYR A 6 -2.428 5.599 -4.011 1.00 0.00 C ATOM 98 CG TYR A 6 -2.282 5.188 -5.488 1.00 0.00 C ATOM 99 CD1 TYR A 6 -2.070 6.156 -6.477 1.00 0.00 C ATOM 100 CD2 TYR A 6 -2.354 3.839 -5.851 1.00 0.00 C ATOM 101 CE1 TYR A 6 -1.924 5.776 -7.809 1.00 0.00 C ATOM 102 CE2 TYR A 6 -2.208 3.462 -7.183 1.00 0.00 C ATOM 103 CZ TYR A 6 -1.992 4.429 -8.162 1.00 0.00 C ATOM 104 OH TYR A 6 -1.844 4.059 -9.473 1.00 0.00 O ATOM 0 H TYR A 6 -0.685 3.899 -3.568 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.734 6.790 -3.771 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.942 4.793 -3.487 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -3.079 6.472 -3.968 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.020 7.200 -6.206 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.524 3.087 -5.095 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.758 6.525 -8.569 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.262 2.419 -7.458 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.917 3.085 -9.548 1.00 0.00 H new ATOM 114 N SER A 7 -2.300 6.329 -1.229 1.00 0.00 N ATOM 115 CA SER A 7 -2.811 6.994 -0.002 1.00 0.00 C ATOM 116 C SER A 7 -3.512 5.913 0.890 1.00 0.00 C ATOM 117 O SER A 7 -2.838 4.986 1.354 1.00 0.00 O ATOM 118 CB SER A 7 -3.625 8.266 -0.380 1.00 0.00 C ATOM 119 OG SER A 7 -2.795 9.259 -0.975 1.00 0.00 O ATOM 0 H SER A 7 -2.946 5.631 -1.598 1.00 0.00 H new ATOM 0 HA SER A 7 -2.019 7.399 0.629 1.00 0.00 H new ATOM 0 HB2 SER A 7 -4.424 7.996 -1.071 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.100 8.674 0.512 1.00 0.00 H new ATOM 0 HG SER A 7 -3.336 10.044 -1.202 1.00 0.00 H new ATOM 125 N LYS A 8 -4.824 6.041 1.173 1.00 0.00 N ATOM 126 CA LYS A 8 -5.575 5.124 2.078 1.00 0.00 C ATOM 127 C LYS A 8 -6.242 3.903 1.369 1.00 0.00 C ATOM 128 O LYS A 8 -6.114 2.782 1.864 1.00 0.00 O ATOM 129 CB LYS A 8 -6.598 5.980 2.883 1.00 0.00 C ATOM 130 CG LYS A 8 -7.334 5.235 4.022 1.00 0.00 C ATOM 131 CD LYS A 8 -8.382 6.109 4.735 1.00 0.00 C ATOM 132 CE LYS A 8 -9.121 5.345 5.848 1.00 0.00 C ATOM 133 NZ LYS A 8 -10.135 6.199 6.492 1.00 0.00 N ATOM 0 H LYS A 8 -5.402 6.785 0.782 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.859 4.652 2.750 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.074 6.835 3.310 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.341 6.375 2.190 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.824 4.351 3.613 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.603 4.886 4.752 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.892 6.984 5.162 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.105 6.473 4.005 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.599 4.459 5.430 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.405 4.999 6.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -10.619 5.660 7.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.673 7.032 6.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.830 6.508 5.783 1.00 0.00 H new ATOM 146 N ARG A 9 -7.031 4.126 0.302 1.00 0.00 N ATOM 147 CA ARG A 9 -7.991 3.111 -0.239 1.00 0.00 C ATOM 148 C ARG A 9 -7.520 2.121 -1.337 1.00 0.00 C ATOM 149 O ARG A 9 -7.352 0.905 -1.219 1.00 0.00 O ATOM 150 CB ARG A 9 -9.320 3.863 -0.553 1.00 0.00 C ATOM 151 CG ARG A 9 -10.194 4.321 0.641 1.00 0.00 C ATOM 152 CD ARG A 9 -10.680 3.202 1.583 1.00 0.00 C ATOM 153 NE ARG A 9 -11.529 3.770 2.658 1.00 0.00 N ATOM 154 CZ ARG A 9 -11.905 3.113 3.768 1.00 0.00 C ATOM 155 NH1 ARG A 9 -11.561 1.863 4.045 1.00 0.00 N ATOM 156 NH2 ARG A 9 -12.661 3.752 4.632 1.00 0.00 N ATOM 0 H ARG A 9 -7.031 5.005 -0.216 1.00 0.00 H new ATOM 0 HA ARG A 9 -8.122 2.365 0.545 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.073 4.745 -1.144 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.929 3.216 -1.184 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.626 5.043 1.228 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.066 4.845 0.249 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -11.244 2.460 1.018 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.824 2.687 2.019 1.00 0.00 H new ATOM 0 HE ARG A 9 -11.852 4.731 2.546 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -10.975 1.339 3.395 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.883 1.425 4.908 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -12.943 4.715 4.449 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -12.966 3.285 5.486 1.00 0.00 H new ATOM 184 N GLY A 11 -4.251 2.910 -1.988 1.00 0.00 N ATOM 185 CA GLY A 11 -2.886 2.667 -1.471 1.00 0.00 C ATOM 186 C GLY A 11 -2.768 1.530 -0.442 1.00 0.00 C ATOM 187 O GLY A 11 -1.949 0.630 -0.627 1.00 0.00 O ATOM 0 HA2 GLY A 11 -2.231 2.443 -2.313 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.518 3.587 -1.016 1.00 0.00 H new ATOM 191 N LYS A 12 -3.563 1.594 0.640 1.00 0.00 N ATOM 192 CA LYS A 12 -3.452 0.647 1.782 1.00 0.00 C ATOM 193 C LYS A 12 -4.771 -0.140 2.077 1.00 0.00 C ATOM 194 O LYS A 12 -5.390 0.062 3.129 1.00 0.00 O ATOM 195 CB LYS A 12 -2.922 1.418 3.027 1.00 0.00 C ATOM 196 CG LYS A 12 -1.492 1.990 2.927 1.00 0.00 C ATOM 197 CD LYS A 12 -1.015 2.642 4.236 1.00 0.00 C ATOM 198 CE LYS A 12 0.470 3.034 4.196 1.00 0.00 C ATOM 199 NZ LYS A 12 0.899 3.617 5.480 1.00 0.00 N ATOM 0 H LYS A 12 -4.296 2.294 0.755 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.738 -0.130 1.509 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.605 2.242 3.234 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.962 0.748 3.886 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.804 1.190 2.654 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.457 2.728 2.126 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.616 3.530 4.435 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.182 1.952 5.063 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.075 2.156 3.971 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.639 3.751 3.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.906 3.873 5.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.336 4.468 5.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.759 2.922 6.241 1.00 0.00 H new ATOM 212 N PRO A 13 -5.149 -1.173 1.269 1.00 0.00 N ATOM 213 CA PRO A 13 -5.829 -2.389 1.785 1.00 0.00 C ATOM 214 C PRO A 13 -4.818 -3.200 2.656 1.00 0.00 C ATOM 215 O PRO A 13 -4.150 -2.740 3.586 1.00 0.00 O ATOM 216 CB PRO A 13 -6.429 -2.918 0.451 1.00 0.00 C ATOM 217 CG PRO A 13 -5.344 -2.653 -0.585 1.00 0.00 C ATOM 218 CD PRO A 13 -4.757 -1.308 -0.154 1.00 0.00 C ATOM 0 HA PRO A 13 -6.639 -2.343 2.513 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.666 -3.980 0.515 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.354 -2.400 0.199 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.589 -3.439 -0.585 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.755 -2.607 -1.593 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.673 -1.292 -0.271 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.155 -0.490 -0.755 1.00 0.00 H new ATOM 226 N ARG A 14 -4.693 -4.407 2.197 1.00 0.00 N ATOM 227 CA ARG A 14 -3.420 -5.214 2.288 1.00 0.00 C ATOM 228 C ARG A 14 -1.994 -4.694 1.936 1.00 0.00 C ATOM 229 O ARG A 14 -0.945 -5.098 2.440 1.00 0.00 O ATOM 230 CB ARG A 14 -3.659 -6.519 1.536 1.00 0.00 C ATOM 231 CG ARG A 14 -3.777 -6.510 -0.008 1.00 0.00 C ATOM 232 CD ARG A 14 -3.896 -7.929 -0.588 1.00 0.00 C ATOM 233 NE ARG A 14 -3.795 -7.896 -2.066 1.00 0.00 N ATOM 234 CZ ARG A 14 -3.591 -8.971 -2.845 1.00 0.00 C ATOM 235 NH1 ARG A 14 -3.463 -10.210 -2.387 1.00 0.00 N ATOM 236 NH2 ARG A 14 -3.513 -8.783 -4.144 1.00 0.00 N ATOM 0 H ARG A 14 -5.455 -4.904 1.736 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.302 -5.231 3.372 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.846 -7.197 1.795 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.577 -6.957 1.929 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.649 -5.925 -0.301 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.904 -6.017 -0.435 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.110 -8.563 -0.178 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.848 -8.370 -0.292 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.887 -6.990 -2.526 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.518 -10.391 -1.385 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.310 -10.981 -3.037 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.607 -7.843 -4.530 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.359 -9.577 -4.766 1.00 0.00 H new ATOM 249 N GLY A 15 -2.131 -3.717 1.101 1.00 0.00 N ATOM 250 CA GLY A 15 -1.098 -2.687 0.816 1.00 0.00 C ATOM 251 C GLY A 15 -0.512 -1.803 1.948 1.00 0.00 C ATOM 252 O GLY A 15 0.358 -0.978 1.663 1.00 0.00 O ATOM 0 H GLY A 15 -2.985 -3.579 0.561 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.259 -3.199 0.345 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.518 -2.012 0.070 1.00 0.00 H new ATOM 256 N TYR A 16 -0.944 -1.984 3.209 1.00 0.00 N ATOM 257 CA TYR A 16 -0.211 -1.465 4.419 1.00 0.00 C ATOM 258 C TYR A 16 1.324 -1.668 4.560 1.00 0.00 C ATOM 259 O TYR A 16 2.162 -0.777 4.713 1.00 0.00 O ATOM 260 CB TYR A 16 -0.970 -1.915 5.703 1.00 0.00 C ATOM 261 CG TYR A 16 -1.775 -0.818 6.413 1.00 0.00 C ATOM 262 CD1 TYR A 16 -1.115 0.120 7.217 1.00 0.00 C ATOM 263 CD2 TYR A 16 -3.161 -0.733 6.260 1.00 0.00 C ATOM 264 CE1 TYR A 16 -1.831 1.139 7.839 1.00 0.00 C ATOM 265 CE2 TYR A 16 -3.875 0.291 6.877 1.00 0.00 C ATOM 266 CZ TYR A 16 -3.210 1.227 7.665 1.00 0.00 C ATOM 267 OH TYR A 16 -3.912 2.240 8.266 1.00 0.00 O ATOM 0 H TYR A 16 -1.802 -2.487 3.436 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.230 -0.387 4.261 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.649 -2.725 5.438 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.246 -2.324 6.408 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.046 0.052 7.355 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.681 -1.465 5.660 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.317 1.861 8.456 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -4.945 0.359 6.744 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.862 2.157 8.042 1.00 0.00 H new ATOM 277 N ALA A 17 1.530 -2.927 4.342 1.00 0.00 N ATOM 278 CA ALA A 17 2.768 -3.470 3.731 1.00 0.00 C ATOM 279 C ALA A 17 2.635 -3.611 2.186 1.00 0.00 C ATOM 280 O ALA A 17 2.118 -4.619 1.690 1.00 0.00 O ATOM 281 CB ALA A 17 3.086 -4.818 4.411 1.00 0.00 C ATOM 0 H ALA A 17 0.847 -3.647 4.578 1.00 0.00 H new ATOM 0 HA ALA A 17 3.594 -2.778 3.893 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.994 -5.239 3.978 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.232 -4.661 5.480 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.257 -5.508 4.256 1.00 0.00 H new ATOM 287 N PHE A 18 3.111 -2.603 1.420 1.00 0.00 N ATOM 288 CA PHE A 18 3.098 -2.659 -0.078 1.00 0.00 C ATOM 289 C PHE A 18 4.279 -3.451 -0.747 1.00 0.00 C ATOM 290 O PHE A 18 4.160 -3.859 -1.903 1.00 0.00 O ATOM 291 CB PHE A 18 2.945 -1.223 -0.669 1.00 0.00 C ATOM 292 CG PHE A 18 2.137 -1.156 -1.982 1.00 0.00 C ATOM 293 CD1 PHE A 18 2.736 -1.427 -3.218 1.00 0.00 C ATOM 294 CD2 PHE A 18 0.770 -0.867 -1.938 1.00 0.00 C ATOM 295 CE1 PHE A 18 1.974 -1.433 -4.384 1.00 0.00 C ATOM 296 CE2 PHE A 18 0.011 -0.856 -3.105 1.00 0.00 C ATOM 297 CZ PHE A 18 0.612 -1.146 -4.327 1.00 0.00 C ATOM 0 H PHE A 18 3.508 -1.744 1.801 1.00 0.00 H new ATOM 0 HA PHE A 18 2.224 -3.258 -0.335 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.462 -0.588 0.073 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.937 -0.809 -0.846 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.795 -1.633 -3.268 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.299 -0.650 -0.991 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.439 -1.660 -5.332 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.043 -0.623 -3.063 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.022 -1.148 -5.231 1.00 0.00 H new ATOM 307 N ILE A 19 5.398 -3.689 -0.038 1.00 0.00 N ATOM 308 CA ILE A 19 6.569 -4.508 -0.516 1.00 0.00 C ATOM 309 C ILE A 19 6.355 -5.949 -1.070 1.00 0.00 C ATOM 310 O ILE A 19 6.760 -6.392 -2.148 1.00 0.00 O ATOM 311 CB ILE A 19 7.800 -4.456 0.468 1.00 0.00 C ATOM 312 CG1 ILE A 19 7.850 -3.383 1.605 1.00 0.00 C ATOM 313 CG2 ILE A 19 9.129 -4.420 -0.324 1.00 0.00 C ATOM 314 CD1 ILE A 19 6.934 -3.690 2.808 1.00 0.00 C ATOM 0 H ILE A 19 5.534 -3.319 0.903 1.00 0.00 H new ATOM 0 HA ILE A 19 6.779 -3.962 -1.436 1.00 0.00 H new ATOM 0 HB ILE A 19 7.650 -5.380 1.027 1.00 0.00 H new ATOM 0 HG12 ILE A 19 8.877 -3.293 1.959 1.00 0.00 H new ATOM 0 HG13 ILE A 19 7.571 -2.415 1.188 1.00 0.00 H new ATOM 0 HG21 ILE A 19 9.967 -4.384 0.372 1.00 0.00 H new ATOM 0 HG22 ILE A 19 9.209 -5.314 -0.942 1.00 0.00 H new ATOM 0 HG23 ILE A 19 9.149 -3.536 -0.961 1.00 0.00 H new ATOM 0 HD11 ILE A 19 7.029 -2.897 3.550 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.899 -3.750 2.471 1.00 0.00 H new ATOM 0 HD13 ILE A 19 7.226 -4.641 3.254 1.00 0.00 H new ATOM 326 N GLU A 20 5.618 -6.554 -0.198 1.00 0.00 N ATOM 327 CA GLU A 20 4.778 -7.746 -0.473 1.00 0.00 C ATOM 328 C GLU A 20 3.580 -7.468 -1.432 1.00 0.00 C ATOM 329 O GLU A 20 3.474 -8.098 -2.488 1.00 0.00 O ATOM 330 CB GLU A 20 4.274 -8.292 0.903 1.00 0.00 C ATOM 331 CG GLU A 20 5.073 -9.486 1.464 1.00 0.00 C ATOM 332 CD GLU A 20 4.490 -10.011 2.778 1.00 0.00 C ATOM 333 OE1 GLU A 20 4.921 -9.692 3.886 1.00 0.00 O ATOM 334 OE2 GLU A 20 3.437 -10.865 2.574 1.00 0.00 O ATOM 0 H GLU A 20 5.560 -6.245 0.772 1.00 0.00 H new ATOM 0 HA GLU A 20 5.388 -8.482 -0.997 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.303 -7.481 1.631 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.231 -8.590 0.798 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.085 -10.290 0.728 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.108 -9.184 1.624 1.00 0.00 H new ATOM 342 N TYR A 21 2.683 -6.559 -1.017 1.00 0.00 N ATOM 343 CA TYR A 21 1.338 -6.414 -1.645 1.00 0.00 C ATOM 344 C TYR A 21 1.249 -5.104 -2.464 1.00 0.00 C ATOM 345 O TYR A 21 0.580 -4.124 -2.138 1.00 0.00 O ATOM 346 CB TYR A 21 0.214 -6.527 -0.576 1.00 0.00 C ATOM 347 CG TYR A 21 0.143 -7.848 0.215 1.00 0.00 C ATOM 348 CD1 TYR A 21 -0.277 -9.027 -0.409 1.00 0.00 C ATOM 349 CD2 TYR A 21 0.528 -7.884 1.561 1.00 0.00 C ATOM 350 CE1 TYR A 21 -0.307 -10.225 0.300 1.00 0.00 C ATOM 351 CE2 TYR A 21 0.498 -9.083 2.268 1.00 0.00 C ATOM 352 CZ TYR A 21 0.084 -10.254 1.637 1.00 0.00 C ATOM 353 OH TYR A 21 0.072 -11.436 2.328 1.00 0.00 O ATOM 354 OXT TYR A 21 1.986 -5.164 -3.618 1.00 0.00 O ATOM 0 H TYR A 21 2.855 -5.909 -0.250 1.00 0.00 H new ATOM 0 HA TYR A 21 1.191 -7.234 -2.347 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.337 -5.710 0.135 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.745 -6.375 -1.072 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -0.579 -9.008 -1.446 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.850 -6.978 2.053 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.634 -11.132 -0.187 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.796 -9.105 3.306 1.00 0.00 H new ATOM 0 HH TYR A 21 0.374 -11.281 3.247 1.00 0.00 H new