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 Set 1.1: A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 16 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 24 N ILE A 2 6.959 0.520 3.540 1.00 0.00 N ATOM 25 CA ILE A 2 6.128 0.676 2.308 1.00 0.00 C ATOM 26 C ILE A 2 7.026 0.742 1.032 1.00 0.00 C ATOM 27 O ILE A 2 8.174 1.195 1.051 1.00 0.00 O ATOM 28 CB ILE A 2 5.140 1.900 2.367 1.00 0.00 C ATOM 29 CG1 ILE A 2 5.794 3.248 2.800 1.00 0.00 C ATOM 30 CG2 ILE A 2 3.885 1.564 3.204 1.00 0.00 C ATOM 31 CD1 ILE A 2 5.012 4.516 2.428 1.00 0.00 C ATOM 0 HA ILE A 2 5.502 -0.214 2.252 1.00 0.00 H new ATOM 0 HB ILE A 2 4.830 2.072 1.336 1.00 0.00 H new ATOM 0 HG12 ILE A 2 5.933 3.233 3.881 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.786 3.310 2.352 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.221 2.428 3.227 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.364 0.718 2.755 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.183 1.309 4.221 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.556 5.394 2.776 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.895 4.567 1.345 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.029 4.488 2.898 1.00 0.00 H new ATOM 43 N HIS A 3 6.428 0.313 -0.093 1.00 0.00 N ATOM 44 CA HIS A 3 7.042 0.385 -1.446 1.00 0.00 C ATOM 45 C HIS A 3 6.388 1.535 -2.268 1.00 0.00 C ATOM 46 O HIS A 3 7.022 2.565 -2.508 1.00 0.00 O ATOM 47 CB HIS A 3 6.932 -1.031 -2.079 1.00 0.00 C ATOM 48 CG HIS A 3 7.653 -1.229 -3.410 1.00 0.00 C ATOM 49 ND1 HIS A 3 9.015 -1.481 -3.530 1.00 0.00 N ATOM 50 CD2 HIS A 3 7.033 -1.215 -4.673 1.00 0.00 C ATOM 51 CE1 HIS A 3 9.090 -1.591 -4.896 1.00 0.00 C ATOM 52 NE2 HIS A 3 7.965 -1.445 -5.664 1.00 0.00 N ATOM 0 H HIS A 3 5.495 -0.099 -0.097 1.00 0.00 H new ATOM 0 HA HIS A 3 8.100 0.644 -1.416 1.00 0.00 H new ATOM 0 HB2 HIS A 3 7.323 -1.757 -1.366 1.00 0.00 H new ATOM 0 HB3 HIS A 3 5.876 -1.262 -2.223 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.979 -1.048 -4.842 1.00 0.00 H new ATOM 0 HE1 HIS A 3 10.040 -1.794 -5.368 1.00 0.00 H new ATOM 0 HE2 HIS A 3 7.850 -1.493 -6.676 1.00 0.00 H new ATOM 60 N MET A 4 5.132 1.330 -2.696 1.00 0.00 N ATOM 61 CA MET A 4 4.369 2.308 -3.518 1.00 0.00 C ATOM 62 C MET A 4 2.903 2.326 -3.051 1.00 0.00 C ATOM 63 O MET A 4 2.015 1.760 -3.696 1.00 0.00 O ATOM 64 CB MET A 4 4.577 1.993 -5.029 1.00 0.00 C ATOM 65 CG MET A 4 4.007 3.050 -5.993 1.00 0.00 C ATOM 66 SD MET A 4 4.340 2.551 -7.694 1.00 0.00 S ATOM 67 CE MET A 4 3.661 3.966 -8.581 1.00 0.00 C ATOM 0 H MET A 4 4.607 0.481 -2.486 1.00 0.00 H new ATOM 0 HA MET A 4 4.737 3.325 -3.381 1.00 0.00 H new ATOM 0 HB2 MET A 4 5.645 1.886 -5.220 1.00 0.00 H new ATOM 0 HB3 MET A 4 4.115 1.031 -5.252 1.00 0.00 H new ATOM 0 HG2 MET A 4 2.934 3.159 -5.838 1.00 0.00 H new ATOM 0 HG3 MET A 4 4.458 4.022 -5.793 1.00 0.00 H new ATOM 0 HE1 MET A 4 3.786 3.817 -9.654 1.00 0.00 H new ATOM 0 HE2 MET A 4 2.600 4.065 -8.350 1.00 0.00 H new ATOM 0 HE3 MET A 4 4.185 4.872 -8.276 1.00 0.00 H new ATOM 77 N VAL A 5 2.651 3.065 -1.951 1.00 0.00 N ATOM 78 CA VAL A 5 1.271 3.441 -1.573 1.00 0.00 C ATOM 79 C VAL A 5 0.850 4.715 -2.363 1.00 0.00 C ATOM 80 O VAL A 5 1.587 5.678 -2.596 1.00 0.00 O ATOM 81 CB VAL A 5 0.964 3.567 -0.052 1.00 0.00 C ATOM 82 CG1 VAL A 5 1.230 2.252 0.706 1.00 0.00 C ATOM 83 CG2 VAL A 5 1.614 4.771 0.663 1.00 0.00 C ATOM 0 H VAL A 5 3.372 3.409 -1.317 1.00 0.00 H new ATOM 0 HA VAL A 5 0.655 2.587 -1.856 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.105 3.776 -0.022 1.00 0.00 H new ATOM 0 HG11 VAL A 5 1.002 2.389 1.763 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.599 1.463 0.298 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.278 1.973 0.594 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.335 4.763 1.717 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.698 4.705 0.574 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.268 5.697 0.204 1.00 0.00 H new ATOM 93 N TYR A 6 -0.416 4.633 -2.716 1.00 0.00 N ATOM 94 CA TYR A 6 -1.149 5.641 -3.522 1.00 0.00 C ATOM 95 C TYR A 6 -1.657 6.864 -2.719 1.00 0.00 C ATOM 96 O TYR A 6 -1.104 7.962 -2.625 1.00 0.00 O ATOM 97 CB TYR A 6 -2.118 4.906 -4.504 1.00 0.00 C ATOM 98 CG TYR A 6 -1.444 4.122 -5.648 1.00 0.00 C ATOM 99 CD1 TYR A 6 -1.059 2.788 -5.461 1.00 0.00 C ATOM 100 CD2 TYR A 6 -1.163 4.752 -6.866 1.00 0.00 C ATOM 101 CE1 TYR A 6 -0.389 2.102 -6.471 1.00 0.00 C ATOM 102 CE2 TYR A 6 -0.499 4.061 -7.877 1.00 0.00 C ATOM 103 CZ TYR A 6 -0.110 2.737 -7.678 1.00 0.00 C ATOM 104 OH TYR A 6 0.555 2.060 -8.667 1.00 0.00 O ATOM 0 H TYR A 6 -1.002 3.842 -2.450 1.00 0.00 H new ATOM 0 HA TYR A 6 -0.465 6.183 -4.175 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -2.734 4.215 -3.928 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -2.791 5.644 -4.941 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -1.283 2.289 -4.529 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.462 5.778 -7.023 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -0.086 1.077 -6.318 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -0.285 4.551 -8.815 1.00 0.00 H new ATOM 0 HH TYR A 6 0.669 2.646 -9.444 1.00 0.00 H new ATOM 114 N SER A 7 -2.712 6.456 -2.104 1.00 0.00 N ATOM 115 CA SER A 7 -3.270 7.088 -0.874 1.00 0.00 C ATOM 116 C SER A 7 -3.449 6.026 0.270 1.00 0.00 C ATOM 117 O SER A 7 -2.604 5.142 0.437 1.00 0.00 O ATOM 118 CB SER A 7 -4.546 7.891 -1.277 1.00 0.00 C ATOM 119 OG SER A 7 -4.295 8.845 -2.305 1.00 0.00 O ATOM 0 H SER A 7 -3.254 5.653 -2.421 1.00 0.00 H new ATOM 0 HA SER A 7 -2.582 7.811 -0.436 1.00 0.00 H new ATOM 0 HB2 SER A 7 -5.316 7.196 -1.612 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.939 8.404 -0.399 1.00 0.00 H new ATOM 0 HG SER A 7 -5.125 9.319 -2.521 1.00 0.00 H new ATOM 125 N LYS A 8 -4.507 6.142 1.099 1.00 0.00 N ATOM 126 CA LYS A 8 -4.887 5.117 2.118 1.00 0.00 C ATOM 127 C LYS A 8 -5.890 4.022 1.616 1.00 0.00 C ATOM 128 O LYS A 8 -5.871 2.919 2.164 1.00 0.00 O ATOM 129 CB LYS A 8 -5.414 5.863 3.375 1.00 0.00 C ATOM 130 CG LYS A 8 -5.539 4.996 4.651 1.00 0.00 C ATOM 131 CD LYS A 8 -6.017 5.799 5.880 1.00 0.00 C ATOM 132 CE LYS A 8 -6.088 4.993 7.192 1.00 0.00 C ATOM 133 NZ LYS A 8 -7.186 4.005 7.208 1.00 0.00 N ATOM 0 H LYS A 8 -5.130 6.949 1.088 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.993 4.541 2.356 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.748 6.700 3.587 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.392 6.285 3.144 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.237 4.180 4.463 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.572 4.544 4.873 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.346 6.646 6.026 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.005 6.208 5.667 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.141 4.476 7.345 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.215 5.681 8.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.182 3.496 8.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.096 4.495 7.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.055 3.328 6.430 1.00 0.00 H new ATOM 146 N ARG A 9 -6.784 4.302 0.643 1.00 0.00 N ATOM 147 CA ARG A 9 -7.873 3.356 0.222 1.00 0.00 C ATOM 148 C ARG A 9 -7.585 2.335 -0.910 1.00 0.00 C ATOM 149 O ARG A 9 -7.542 1.106 -0.806 1.00 0.00 O ATOM 150 CB ARG A 9 -9.224 4.129 0.117 1.00 0.00 C ATOM 151 CG ARG A 9 -10.143 4.023 1.356 1.00 0.00 C ATOM 152 CD ARG A 9 -9.630 4.788 2.597 1.00 0.00 C ATOM 153 NE ARG A 9 -10.407 4.466 3.821 1.00 0.00 N ATOM 154 CZ ARG A 9 -10.132 3.454 4.667 1.00 0.00 C ATOM 155 NH1 ARG A 9 -9.133 2.596 4.502 1.00 0.00 N ATOM 156 NH2 ARG A 9 -10.905 3.306 5.719 1.00 0.00 N ATOM 0 H ARG A 9 -6.783 5.179 0.123 1.00 0.00 H new ATOM 0 HA ARG A 9 -7.942 2.627 1.029 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.008 5.182 -0.066 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.769 3.759 -0.752 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -11.131 4.401 1.094 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.262 2.971 1.616 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.580 4.545 2.762 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.683 5.860 2.407 1.00 0.00 H new ATOM 0 HE ARG A 9 -11.210 5.056 4.038 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.516 2.681 3.694 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.982 1.852 5.183 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -11.684 3.946 5.874 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.726 2.551 6.381 1.00 0.00 H new ATOM 184 N GLY A 11 -4.274 2.866 -1.944 1.00 0.00 N ATOM 185 CA GLY A 11 -2.887 2.519 -1.554 1.00 0.00 C ATOM 186 C GLY A 11 -2.704 1.522 -0.396 1.00 0.00 C ATOM 187 O GLY A 11 -1.805 0.684 -0.480 1.00 0.00 O ATOM 0 HA2 GLY A 11 -2.382 2.113 -2.431 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.371 3.442 -1.288 1.00 0.00 H new ATOM 191 N LYS A 12 -3.524 1.609 0.669 1.00 0.00 N ATOM 192 CA LYS A 12 -3.469 0.652 1.810 1.00 0.00 C ATOM 193 C LYS A 12 -4.807 -0.133 2.040 1.00 0.00 C ATOM 194 O LYS A 12 -5.413 -0.017 3.112 1.00 0.00 O ATOM 195 CB LYS A 12 -2.982 1.393 3.093 1.00 0.00 C ATOM 196 CG LYS A 12 -1.570 2.011 3.061 1.00 0.00 C ATOM 197 CD LYS A 12 -1.191 2.660 4.407 1.00 0.00 C ATOM 198 CE LYS A 12 0.267 3.138 4.460 1.00 0.00 C ATOM 199 NZ LYS A 12 0.586 3.723 5.775 1.00 0.00 N ATOM 0 H LYS A 12 -4.237 2.331 0.770 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.744 -0.121 1.555 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.693 2.189 3.313 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.023 0.690 3.925 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.842 1.238 2.814 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.520 2.760 2.271 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.851 3.507 4.593 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.360 1.942 5.209 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.935 2.300 4.259 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.439 3.878 3.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.577 4.038 5.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.037 4.536 5.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.443 3.008 6.517 1.00 0.00 H new ATOM 212 N PRO A 13 -5.225 -1.074 1.143 1.00 0.00 N ATOM 213 CA PRO A 13 -5.964 -2.300 1.541 1.00 0.00 C ATOM 214 C PRO A 13 -4.988 -3.244 2.310 1.00 0.00 C ATOM 215 O PRO A 13 -4.285 -2.913 3.266 1.00 0.00 O ATOM 216 CB PRO A 13 -6.604 -2.658 0.170 1.00 0.00 C ATOM 217 CG PRO A 13 -5.517 -2.342 -0.849 1.00 0.00 C ATOM 218 CD PRO A 13 -4.850 -1.088 -0.291 1.00 0.00 C ATOM 0 HA PRO A 13 -6.765 -2.289 2.281 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.894 -3.708 0.129 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.504 -2.071 -0.014 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.807 -3.164 -0.945 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.936 -2.165 -1.840 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.768 -1.124 -0.418 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.201 -0.191 -0.802 1.00 0.00 H new ATOM 226 N ARG A 14 -4.923 -4.401 1.729 1.00 0.00 N ATOM 227 CA ARG A 14 -3.682 -5.264 1.699 1.00 0.00 C ATOM 228 C ARG A 14 -2.225 -4.753 1.515 1.00 0.00 C ATOM 229 O ARG A 14 -1.222 -5.251 2.029 1.00 0.00 O ATOM 230 CB ARG A 14 -3.945 -6.421 0.728 1.00 0.00 C ATOM 231 CG ARG A 14 -4.268 -6.186 -0.774 1.00 0.00 C ATOM 232 CD ARG A 14 -3.058 -6.003 -1.712 1.00 0.00 C ATOM 233 NE ARG A 14 -3.477 -5.545 -3.061 1.00 0.00 N ATOM 234 CZ ARG A 14 -3.247 -4.323 -3.578 1.00 0.00 C ATOM 235 NH1 ARG A 14 -2.602 -3.352 -2.947 1.00 0.00 N ATOM 236 NH2 ARG A 14 -3.692 -4.077 -4.789 1.00 0.00 N ATOM 0 H ARG A 14 -5.716 -4.819 1.243 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.601 -5.475 2.765 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.066 -7.064 0.762 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.775 -6.994 1.141 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.855 -7.031 -1.134 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.900 -5.301 -0.854 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.368 -5.279 -1.279 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -2.518 -6.946 -1.799 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.981 -6.212 -3.645 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -2.242 -3.507 -2.005 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.465 -2.450 -3.403 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.193 -4.800 -5.305 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.537 -3.163 -5.213 1.00 0.00 H new ATOM 249 N GLY A 15 -2.291 -3.673 0.812 1.00 0.00 N ATOM 250 CA GLY A 15 -1.201 -2.680 0.647 1.00 0.00 C ATOM 251 C GLY A 15 -0.624 -1.901 1.852 1.00 0.00 C ATOM 252 O GLY A 15 0.266 -1.075 1.641 1.00 0.00 O ATOM 0 H GLY A 15 -3.134 -3.416 0.298 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.366 -3.202 0.179 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.555 -1.938 -0.069 1.00 0.00 H new ATOM 256 N TYR A 16 -1.105 -2.142 3.085 1.00 0.00 N ATOM 257 CA TYR A 16 -0.495 -1.573 4.342 1.00 0.00 C ATOM 258 C TYR A 16 1.046 -1.562 4.555 1.00 0.00 C ATOM 259 O TYR A 16 1.750 -0.571 4.758 1.00 0.00 O ATOM 260 CB TYR A 16 -1.247 -2.120 5.591 1.00 0.00 C ATOM 261 CG TYR A 16 -2.203 -1.125 6.269 1.00 0.00 C ATOM 262 CD1 TYR A 16 -1.686 -0.110 7.082 1.00 0.00 C ATOM 263 CD2 TYR A 16 -3.584 -1.196 6.061 1.00 0.00 C ATOM 264 CE1 TYR A 16 -2.534 0.840 7.647 1.00 0.00 C ATOM 265 CE2 TYR A 16 -4.431 -0.241 6.618 1.00 0.00 C ATOM 266 CZ TYR A 16 -3.905 0.780 7.407 1.00 0.00 C ATOM 267 OH TYR A 16 -4.734 1.729 7.944 1.00 0.00 O ATOM 0 H TYR A 16 -1.921 -2.730 3.258 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.648 -0.505 4.185 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.816 -3.001 5.295 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.510 -2.448 6.324 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -0.624 -0.063 7.272 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.996 -1.996 5.465 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.129 1.623 8.271 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.495 -0.292 6.439 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.659 1.543 7.680 1.00 0.00 H new ATOM 277 N ALA A 17 1.430 -2.779 4.347 1.00 0.00 N ATOM 278 CA ALA A 17 2.769 -3.137 3.807 1.00 0.00 C ATOM 279 C ALA A 17 2.693 -3.460 2.287 1.00 0.00 C ATOM 280 O ALA A 17 2.225 -4.533 1.893 1.00 0.00 O ATOM 281 CB ALA A 17 3.322 -4.320 4.626 1.00 0.00 C ATOM 0 H ALA A 17 0.839 -3.588 4.539 1.00 0.00 H new ATOM 0 HA ALA A 17 3.449 -2.291 3.902 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.305 -4.598 4.245 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.407 -4.029 5.673 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.645 -5.170 4.540 1.00 0.00 H new ATOM 287 N PHE A 18 3.156 -2.524 1.438 1.00 0.00 N ATOM 288 CA PHE A 18 3.089 -2.674 -0.052 1.00 0.00 C ATOM 289 C PHE A 18 4.236 -3.504 -0.735 1.00 0.00 C ATOM 290 O PHE A 18 4.085 -3.896 -1.894 1.00 0.00 O ATOM 291 CB PHE A 18 2.946 -1.252 -0.683 1.00 0.00 C ATOM 292 CG PHE A 18 2.126 -1.199 -1.988 1.00 0.00 C ATOM 293 CD1 PHE A 18 2.716 -1.458 -3.232 1.00 0.00 C ATOM 294 CD2 PHE A 18 0.764 -0.892 -1.933 1.00 0.00 C ATOM 295 CE1 PHE A 18 1.945 -1.441 -4.393 1.00 0.00 C ATOM 296 CE2 PHE A 18 -0.004 -0.862 -3.093 1.00 0.00 C ATOM 297 CZ PHE A 18 0.586 -1.147 -4.322 1.00 0.00 C ATOM 0 H PHE A 18 3.583 -1.650 1.746 1.00 0.00 H new ATOM 0 HA PHE A 18 2.214 -3.292 -0.251 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.480 -0.591 0.048 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.942 -0.857 -0.881 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.773 -1.672 -3.292 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.303 -0.676 -0.981 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.402 -1.656 -5.348 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.055 -0.618 -3.040 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.012 -1.140 -5.221 1.00 0.00 H new ATOM 307 N ILE A 19 5.366 -3.779 -0.054 1.00 0.00 N ATOM 308 CA ILE A 19 6.570 -4.487 -0.625 1.00 0.00 C ATOM 309 C ILE A 19 6.425 -5.887 -1.294 1.00 0.00 C ATOM 310 O ILE A 19 6.803 -6.206 -2.425 1.00 0.00 O ATOM 311 CB ILE A 19 7.836 -4.433 0.314 1.00 0.00 C ATOM 312 CG1 ILE A 19 7.883 -3.401 1.486 1.00 0.00 C ATOM 313 CG2 ILE A 19 9.139 -4.310 -0.515 1.00 0.00 C ATOM 314 CD1 ILE A 19 7.040 -3.803 2.712 1.00 0.00 C ATOM 0 H ILE A 19 5.488 -3.519 0.925 1.00 0.00 H new ATOM 0 HA ILE A 19 6.712 -3.852 -1.500 1.00 0.00 H new ATOM 0 HB ILE A 19 7.743 -5.389 0.829 1.00 0.00 H new ATOM 0 HG12 ILE A 19 8.919 -3.269 1.798 1.00 0.00 H new ATOM 0 HG13 ILE A 19 7.535 -2.435 1.120 1.00 0.00 H new ATOM 0 HG21 ILE A 19 9.996 -4.275 0.157 1.00 0.00 H new ATOM 0 HG22 ILE A 19 9.232 -5.171 -1.177 1.00 0.00 H new ATOM 0 HG23 ILE A 19 9.107 -3.397 -1.110 1.00 0.00 H new ATOM 0 HD11 ILE A 19 7.126 -3.035 3.480 1.00 0.00 H new ATOM 0 HD12 ILE A 19 5.996 -3.906 2.417 1.00 0.00 H new ATOM 0 HD13 ILE A 19 7.401 -4.753 3.106 1.00 0.00 H new ATOM 326 N GLU A 20 5.768 -6.611 -0.452 1.00 0.00 N ATOM 327 CA GLU A 20 4.976 -7.814 -0.812 1.00 0.00 C ATOM 328 C GLU A 20 3.693 -7.486 -1.636 1.00 0.00 C ATOM 329 O GLU A 20 3.524 -7.966 -2.760 1.00 0.00 O ATOM 330 CB GLU A 20 4.606 -8.540 0.522 1.00 0.00 C ATOM 331 CG GLU A 20 5.570 -9.660 0.957 1.00 0.00 C ATOM 332 CD GLU A 20 5.119 -10.336 2.254 1.00 0.00 C ATOM 333 OE1 GLU A 20 4.399 -11.333 2.285 1.00 0.00 O ATOM 334 OE2 GLU A 20 5.594 -9.691 3.365 1.00 0.00 O ATOM 0 H GLU A 20 5.745 -6.403 0.546 1.00 0.00 H new ATOM 0 HA GLU A 20 5.577 -8.450 -1.461 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.557 -7.797 1.318 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.607 -8.964 0.420 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.639 -10.406 0.165 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.569 -9.245 1.093 1.00 0.00 H new ATOM 342 N TYR A 21 2.796 -6.692 -1.032 1.00 0.00 N ATOM 343 CA TYR A 21 1.382 -6.591 -1.477 1.00 0.00 C ATOM 344 C TYR A 21 1.158 -5.314 -2.327 1.00 0.00 C ATOM 345 O TYR A 21 0.461 -4.359 -1.981 1.00 0.00 O ATOM 346 CB TYR A 21 0.453 -6.679 -0.233 1.00 0.00 C ATOM 347 CG TYR A 21 0.546 -7.957 0.627 1.00 0.00 C ATOM 348 CD1 TYR A 21 0.073 -9.178 0.134 1.00 0.00 C ATOM 349 CD2 TYR A 21 1.155 -7.917 1.887 1.00 0.00 C ATOM 350 CE1 TYR A 21 0.229 -10.344 0.881 1.00 0.00 C ATOM 351 CE2 TYR A 21 1.312 -9.083 2.630 1.00 0.00 C ATOM 352 CZ TYR A 21 0.853 -10.297 2.125 1.00 0.00 C ATOM 353 OH TYR A 21 1.027 -11.449 2.847 1.00 0.00 O ATOM 354 OXT TYR A 21 1.816 -5.376 -3.530 1.00 0.00 O ATOM 0 H TYR A 21 3.019 -6.104 -0.229 1.00 0.00 H new ATOM 0 HA TYR A 21 1.132 -7.424 -2.134 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.665 -5.824 0.409 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -0.577 -6.575 -0.573 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -0.415 -9.217 -0.829 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.505 -6.976 2.285 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -0.134 -11.285 0.495 1.00 0.00 H new ATOM 0 HE2 TYR A 21 1.790 -9.047 3.598 1.00 0.00 H new ATOM 0 HH TYR A 21 1.480 -11.241 3.691 1.00 0.00 H new