USER MOD reduce.3.24.130724 H: found=0, std=0, add=163, rem=0, adj=5 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+ -172:sc= 0 (180deg=-0.0349) USER MOD Set 1.2: A 16 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 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 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 5.728 0.686 3.595 1.00 0.00 N ATOM 25 CA ILE A 2 5.163 0.708 2.213 1.00 0.00 C ATOM 26 C ILE A 2 6.296 0.890 1.154 1.00 0.00 C ATOM 27 O ILE A 2 7.350 1.487 1.399 1.00 0.00 O ATOM 28 CB ILE A 2 3.973 1.721 2.038 1.00 0.00 C ATOM 29 CG1 ILE A 2 4.225 3.224 2.372 1.00 0.00 C ATOM 30 CG2 ILE A 2 2.720 1.229 2.800 1.00 0.00 C ATOM 31 CD1 ILE A 2 5.045 4.012 1.338 1.00 0.00 C ATOM 0 HA ILE A 2 4.709 -0.267 2.035 1.00 0.00 H new ATOM 0 HB ILE A 2 3.830 1.720 0.957 1.00 0.00 H new ATOM 0 HG12 ILE A 2 3.260 3.716 2.494 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.736 3.282 3.333 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.908 1.944 2.666 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.416 0.257 2.411 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.952 1.138 3.861 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.158 5.043 1.673 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.029 3.556 1.230 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.530 3.997 0.377 1.00 0.00 H new ATOM 43 N HIS A 3 6.019 0.372 -0.051 1.00 0.00 N ATOM 44 CA HIS A 3 6.839 0.595 -1.268 1.00 0.00 C ATOM 45 C HIS A 3 6.205 1.725 -2.136 1.00 0.00 C ATOM 46 O HIS A 3 6.779 2.809 -2.259 1.00 0.00 O ATOM 47 CB HIS A 3 6.996 -0.780 -1.983 1.00 0.00 C ATOM 48 CG HIS A 3 7.982 -0.801 -3.151 1.00 0.00 C ATOM 49 ND1 HIS A 3 7.597 -0.773 -4.486 1.00 0.00 N ATOM 50 CD2 HIS A 3 9.382 -0.863 -3.034 1.00 0.00 C ATOM 51 CE1 HIS A 3 8.840 -0.817 -5.066 1.00 0.00 C ATOM 52 NE2 HIS A 3 9.965 -0.873 -4.286 1.00 0.00 N ATOM 0 H HIS A 3 5.208 -0.224 -0.219 1.00 0.00 H new ATOM 0 HA HIS A 3 7.842 0.955 -1.039 1.00 0.00 H new ATOM 0 HB2 HIS A 3 7.314 -1.519 -1.248 1.00 0.00 H new ATOM 0 HB3 HIS A 3 6.018 -1.094 -2.349 1.00 0.00 H new ATOM 0 HD2 HIS A 3 9.923 -0.898 -2.100 1.00 0.00 H new ATOM 0 HE1 HIS A 3 8.932 -0.807 -6.142 1.00 0.00 H new ATOM 0 HE2 HIS A 3 10.949 -0.911 -4.553 1.00 0.00 H new ATOM 60 N MET A 4 5.028 1.445 -2.718 1.00 0.00 N ATOM 61 CA MET A 4 4.282 2.387 -3.590 1.00 0.00 C ATOM 62 C MET A 4 2.834 2.490 -3.072 1.00 0.00 C ATOM 63 O MET A 4 1.993 1.640 -3.375 1.00 0.00 O ATOM 64 CB MET A 4 4.412 1.922 -5.069 1.00 0.00 C ATOM 65 CG MET A 4 3.656 2.778 -6.105 1.00 0.00 C ATOM 66 SD MET A 4 4.155 4.511 -5.992 1.00 0.00 S ATOM 67 CE MET A 4 2.742 5.314 -6.775 1.00 0.00 C ATOM 0 H MET A 4 4.556 0.549 -2.599 1.00 0.00 H new ATOM 0 HA MET A 4 4.693 3.396 -3.558 1.00 0.00 H new ATOM 0 HB2 MET A 4 5.469 1.910 -5.336 1.00 0.00 H new ATOM 0 HB3 MET A 4 4.053 0.895 -5.141 1.00 0.00 H new ATOM 0 HG2 MET A 4 3.855 2.402 -7.109 1.00 0.00 H new ATOM 0 HG3 MET A 4 2.582 2.693 -5.940 1.00 0.00 H new ATOM 0 HE1 MET A 4 2.896 6.393 -6.784 1.00 0.00 H new ATOM 0 HE2 MET A 4 2.640 4.953 -7.798 1.00 0.00 H new ATOM 0 HE3 MET A 4 1.836 5.082 -6.216 1.00 0.00 H new ATOM 77 N VAL A 5 2.546 3.588 -2.347 1.00 0.00 N ATOM 78 CA VAL A 5 1.153 4.033 -2.130 1.00 0.00 C ATOM 79 C VAL A 5 0.794 5.178 -3.124 1.00 0.00 C ATOM 80 O VAL A 5 1.523 6.137 -3.393 1.00 0.00 O ATOM 81 CB VAL A 5 0.767 4.444 -0.670 1.00 0.00 C ATOM 82 CG1 VAL A 5 0.758 3.260 0.302 1.00 0.00 C ATOM 83 CG2 VAL A 5 1.524 5.646 -0.063 1.00 0.00 C ATOM 0 H VAL A 5 3.250 4.179 -1.905 1.00 0.00 H new ATOM 0 HA VAL A 5 0.557 3.140 -2.320 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.254 4.803 -0.802 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.483 3.609 1.298 1.00 0.00 H new ATOM 0 HG12 VAL A 5 0.034 2.518 -0.035 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.750 2.810 0.336 1.00 0.00 H new ATOM 0 HG21 VAL A 5 1.165 5.828 0.950 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.592 5.427 -0.036 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.351 6.532 -0.674 1.00 0.00 H new ATOM 93 N TYR A 6 -0.481 5.089 -3.476 1.00 0.00 N ATOM 94 CA TYR A 6 -1.415 6.249 -3.521 1.00 0.00 C ATOM 95 C TYR A 6 -1.471 6.968 -2.135 1.00 0.00 C ATOM 96 O TYR A 6 -0.570 7.681 -1.690 1.00 0.00 O ATOM 97 CB TYR A 6 -2.725 5.805 -4.270 1.00 0.00 C ATOM 98 CG TYR A 6 -2.583 5.334 -5.729 1.00 0.00 C ATOM 99 CD1 TYR A 6 -2.434 6.261 -6.765 1.00 0.00 C ATOM 100 CD2 TYR A 6 -2.600 3.966 -6.028 1.00 0.00 C ATOM 101 CE1 TYR A 6 -2.298 5.826 -8.082 1.00 0.00 C ATOM 102 CE2 TYR A 6 -2.465 3.534 -7.344 1.00 0.00 C ATOM 103 CZ TYR A 6 -2.313 4.463 -8.370 1.00 0.00 C ATOM 104 OH TYR A 6 -2.177 4.038 -9.666 1.00 0.00 O ATOM 0 H TYR A 6 -0.919 4.208 -3.745 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.079 7.085 -4.135 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -3.182 4.997 -3.698 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -3.423 6.642 -4.253 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.424 7.318 -6.544 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.718 3.243 -5.234 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.181 6.545 -8.879 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.478 2.478 -7.570 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.207 3.059 -9.694 1.00 0.00 H new ATOM 114 N SER A 7 -2.607 6.741 -1.555 1.00 0.00 N ATOM 115 CA SER A 7 -3.058 7.349 -0.278 1.00 0.00 C ATOM 116 C SER A 7 -3.533 6.193 0.665 1.00 0.00 C ATOM 117 O SER A 7 -2.726 5.317 0.991 1.00 0.00 O ATOM 118 CB SER A 7 -4.031 8.517 -0.598 1.00 0.00 C ATOM 119 OG SER A 7 -4.375 9.229 0.587 1.00 0.00 O ATOM 0 H SER A 7 -3.298 6.104 -1.951 1.00 0.00 H new ATOM 0 HA SER A 7 -2.277 7.843 0.301 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.568 9.196 -1.314 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.934 8.126 -1.067 1.00 0.00 H new ATOM 0 HG SER A 7 -4.987 9.961 0.363 1.00 0.00 H new ATOM 125 N LYS A 8 -4.794 6.198 1.138 1.00 0.00 N ATOM 126 CA LYS A 8 -5.340 5.166 2.070 1.00 0.00 C ATOM 127 C LYS A 8 -6.021 3.939 1.388 1.00 0.00 C ATOM 128 O LYS A 8 -5.779 2.808 1.817 1.00 0.00 O ATOM 129 CB LYS A 8 -6.315 5.832 3.087 1.00 0.00 C ATOM 130 CG LYS A 8 -5.686 6.775 4.141 1.00 0.00 C ATOM 131 CD LYS A 8 -4.898 6.048 5.250 1.00 0.00 C ATOM 132 CE LYS A 8 -4.304 7.018 6.287 1.00 0.00 C ATOM 133 NZ LYS A 8 -3.583 6.288 7.345 1.00 0.00 N ATOM 0 H LYS A 8 -5.474 6.917 0.889 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.470 4.752 2.580 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.058 6.398 2.525 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.849 5.041 3.614 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -5.019 7.473 3.635 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.477 7.366 4.601 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.556 5.341 5.755 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.094 5.468 4.798 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.625 7.712 5.793 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.102 7.614 6.731 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.310 6.950 8.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.200 5.549 7.739 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.730 5.849 6.944 1.00 0.00 H new ATOM 146 N ARG A 9 -6.921 4.149 0.407 1.00 0.00 N ATOM 147 CA ARG A 9 -7.878 3.098 -0.075 1.00 0.00 C ATOM 148 C ARG A 9 -7.456 2.127 -1.208 1.00 0.00 C ATOM 149 O ARG A 9 -7.295 0.908 -1.121 1.00 0.00 O ATOM 150 CB ARG A 9 -9.270 3.775 -0.272 1.00 0.00 C ATOM 151 CG ARG A 9 -10.114 3.972 1.008 1.00 0.00 C ATOM 152 CD ARG A 9 -10.657 2.667 1.632 1.00 0.00 C ATOM 153 NE ARG A 9 -11.237 2.895 2.980 1.00 0.00 N ATOM 154 CZ ARG A 9 -10.541 2.892 4.133 1.00 0.00 C ATOM 155 NH1 ARG A 9 -9.231 2.694 4.211 1.00 0.00 N ATOM 156 NH2 ARG A 9 -11.201 3.103 5.250 1.00 0.00 N ATOM 0 H ARG A 9 -7.016 5.041 -0.079 1.00 0.00 H new ATOM 0 HA ARG A 9 -7.904 2.348 0.716 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -9.116 4.749 -0.735 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -9.847 3.175 -0.976 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -9.506 4.488 1.751 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -10.955 4.625 0.775 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -11.417 2.241 0.977 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -9.851 1.936 1.703 1.00 0.00 H new ATOM 0 HE ARG A 9 -12.241 3.067 3.037 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -8.688 2.531 3.363 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -8.767 2.705 5.119 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -12.208 3.262 5.225 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.706 3.108 6.142 1.00 0.00 H new ATOM 184 N GLY A 11 -4.232 2.997 -2.046 1.00 0.00 N ATOM 185 CA GLY A 11 -2.799 2.861 -1.706 1.00 0.00 C ATOM 186 C GLY A 11 -2.477 1.732 -0.716 1.00 0.00 C ATOM 187 O GLY A 11 -1.708 0.829 -1.053 1.00 0.00 O ATOM 0 HA2 GLY A 11 -2.237 2.692 -2.624 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.448 3.804 -1.287 1.00 0.00 H new ATOM 191 N LYS A 12 -3.050 1.802 0.497 1.00 0.00 N ATOM 192 CA LYS A 12 -2.791 0.800 1.571 1.00 0.00 C ATOM 193 C LYS A 12 -4.085 0.170 2.178 1.00 0.00 C ATOM 194 O LYS A 12 -4.405 0.424 3.344 1.00 0.00 O ATOM 195 CB LYS A 12 -1.750 1.334 2.596 1.00 0.00 C ATOM 196 CG LYS A 12 -2.058 2.655 3.337 1.00 0.00 C ATOM 197 CD LYS A 12 -0.875 3.127 4.208 1.00 0.00 C ATOM 198 CE LYS A 12 -1.119 4.445 4.966 1.00 0.00 C ATOM 199 NZ LYS A 12 -1.137 5.622 4.074 1.00 0.00 N ATOM 0 H LYS A 12 -3.699 2.540 0.769 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.320 -0.066 1.107 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.597 0.560 3.348 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.803 1.461 2.072 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.302 3.429 2.609 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.938 2.520 3.966 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.640 2.346 4.931 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.002 3.247 3.572 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.069 4.383 5.498 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.341 4.576 5.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.305 6.481 4.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.222 5.701 3.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.897 5.514 3.372 1.00 0.00 H new ATOM 212 N PRO A 13 -4.782 -0.769 1.469 1.00 0.00 N ATOM 213 CA PRO A 13 -5.583 -1.847 2.108 1.00 0.00 C ATOM 214 C PRO A 13 -4.626 -2.848 2.825 1.00 0.00 C ATOM 215 O PRO A 13 -3.794 -2.546 3.681 1.00 0.00 O ATOM 216 CB PRO A 13 -6.492 -2.228 0.903 1.00 0.00 C ATOM 217 CG PRO A 13 -5.585 -2.128 -0.318 1.00 0.00 C ATOM 218 CD PRO A 13 -4.687 -0.935 -0.002 1.00 0.00 C ATOM 0 HA PRO A 13 -6.235 -1.661 2.962 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.895 -3.235 1.015 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.343 -1.551 0.820 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -5.005 -3.039 -0.462 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.158 -1.967 -1.231 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.659 -1.120 -0.314 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.022 -0.039 -0.524 1.00 0.00 H new ATOM 226 N ARG A 14 -4.752 -4.033 2.319 1.00 0.00 N ATOM 227 CA ARG A 14 -3.621 -5.029 2.207 1.00 0.00 C ATOM 228 C ARG A 14 -2.167 -4.708 1.738 1.00 0.00 C ATOM 229 O ARG A 14 -1.149 -5.314 2.080 1.00 0.00 O ATOM 230 CB ARG A 14 -4.145 -6.219 1.410 1.00 0.00 C ATOM 231 CG ARG A 14 -4.380 -6.094 -0.120 1.00 0.00 C ATOM 232 CD ARG A 14 -4.838 -7.399 -0.804 1.00 0.00 C ATOM 233 NE ARG A 14 -6.242 -7.769 -0.481 1.00 0.00 N ATOM 234 CZ ARG A 14 -6.620 -8.725 0.386 1.00 0.00 C ATOM 235 NH1 ARG A 14 -5.778 -9.476 1.083 1.00 0.00 N ATOM 236 NH2 ARG A 14 -7.907 -8.926 0.554 1.00 0.00 N ATOM 0 H ARG A 14 -5.637 -4.385 1.954 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.394 -5.148 3.266 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -3.448 -7.043 1.563 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.093 -6.516 1.859 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.129 -5.323 -0.298 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -3.457 -5.756 -0.591 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.737 -7.290 -1.884 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -4.177 -8.211 -0.502 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.982 -7.253 -0.958 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.772 -9.346 0.978 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.137 -10.184 1.724 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -8.583 -8.365 0.035 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.231 -9.643 1.204 1.00 0.00 H new ATOM 249 N GLY A 15 -2.230 -3.648 1.000 1.00 0.00 N ATOM 250 CA GLY A 15 -1.098 -2.729 0.727 1.00 0.00 C ATOM 251 C GLY A 15 -0.367 -1.992 1.880 1.00 0.00 C ATOM 252 O GLY A 15 0.543 -1.217 1.590 1.00 0.00 O ATOM 0 H GLY A 15 -3.092 -3.359 0.538 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.345 -3.303 0.188 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.466 -1.964 0.043 1.00 0.00 H new ATOM 256 N TYR A 16 -0.740 -2.195 3.154 1.00 0.00 N ATOM 257 CA TYR A 16 0.062 -1.713 4.340 1.00 0.00 C ATOM 258 C TYR A 16 1.557 -2.102 4.495 1.00 0.00 C ATOM 259 O TYR A 16 2.504 -1.329 4.659 1.00 0.00 O ATOM 260 CB TYR A 16 -0.732 -1.964 5.650 1.00 0.00 C ATOM 261 CG TYR A 16 -1.343 -0.706 6.290 1.00 0.00 C ATOM 262 CD1 TYR A 16 -0.543 0.129 7.079 1.00 0.00 C ATOM 263 CD2 TYR A 16 -2.681 -0.364 6.076 1.00 0.00 C ATOM 264 CE1 TYR A 16 -1.072 1.291 7.635 1.00 0.00 C ATOM 265 CE2 TYR A 16 -3.207 0.803 6.625 1.00 0.00 C ATOM 266 CZ TYR A 16 -2.403 1.631 7.403 1.00 0.00 C ATOM 267 OH TYR A 16 -2.919 2.786 7.929 1.00 0.00 O ATOM 0 H TYR A 16 -1.593 -2.690 3.412 1.00 0.00 H new ATOM 0 HA TYR A 16 0.177 -0.654 4.110 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.533 -2.673 5.441 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.069 -2.436 6.374 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.490 -0.129 7.258 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -3.311 -1.009 5.481 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -0.450 1.929 8.246 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -4.239 1.066 6.447 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.860 2.871 7.670 1.00 0.00 H new ATOM 277 N ALA A 17 1.608 -3.379 4.324 1.00 0.00 N ATOM 278 CA ALA A 17 2.779 -4.066 3.715 1.00 0.00 C ATOM 279 C ALA A 17 2.658 -4.176 2.163 1.00 0.00 C ATOM 280 O ALA A 17 2.211 -5.197 1.633 1.00 0.00 O ATOM 281 CB ALA A 17 2.942 -5.436 4.405 1.00 0.00 C ATOM 0 H ALA A 17 0.853 -4.011 4.592 1.00 0.00 H new ATOM 0 HA ALA A 17 3.681 -3.476 3.879 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.796 -5.960 3.975 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.106 -5.289 5.472 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.039 -6.028 4.255 1.00 0.00 H new ATOM 287 N PHE A 18 3.081 -3.117 1.439 1.00 0.00 N ATOM 288 CA PHE A 18 3.056 -3.098 -0.060 1.00 0.00 C ATOM 289 C PHE A 18 4.209 -3.892 -0.762 1.00 0.00 C ATOM 290 O PHE A 18 4.001 -4.419 -1.857 1.00 0.00 O ATOM 291 CB PHE A 18 2.994 -1.634 -0.595 1.00 0.00 C ATOM 292 CG PHE A 18 2.262 -1.473 -1.942 1.00 0.00 C ATOM 293 CD1 PHE A 18 2.934 -1.672 -3.154 1.00 0.00 C ATOM 294 CD2 PHE A 18 0.900 -1.156 -1.963 1.00 0.00 C ATOM 295 CE1 PHE A 18 2.249 -1.580 -4.363 1.00 0.00 C ATOM 296 CE2 PHE A 18 0.214 -1.067 -3.172 1.00 0.00 C ATOM 297 CZ PHE A 18 0.889 -1.280 -4.371 1.00 0.00 C ATOM 0 H PHE A 18 3.445 -2.261 1.857 1.00 0.00 H new ATOM 0 HA PHE A 18 2.145 -3.633 -0.327 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.499 -1.010 0.149 1.00 0.00 H new ATOM 0 HB3 PHE A 18 4.011 -1.257 -0.702 1.00 0.00 H new ATOM 0 HD1 PHE A 18 3.990 -1.898 -3.151 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.376 -0.979 -1.035 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.772 -1.741 -5.294 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.840 -0.833 -3.179 1.00 0.00 H new ATOM 0 HZ PHE A 18 0.357 -1.212 -5.309 1.00 0.00 H new ATOM 307 N ILE A 19 5.412 -3.959 -0.158 1.00 0.00 N ATOM 308 CA ILE A 19 6.615 -4.669 -0.718 1.00 0.00 C ATOM 309 C ILE A 19 6.518 -6.141 -1.228 1.00 0.00 C ATOM 310 O ILE A 19 6.872 -6.572 -2.328 1.00 0.00 O ATOM 311 CB ILE A 19 7.914 -4.469 0.153 1.00 0.00 C ATOM 312 CG1 ILE A 19 7.924 -3.472 1.357 1.00 0.00 C ATOM 313 CG2 ILE A 19 9.137 -4.194 -0.751 1.00 0.00 C ATOM 314 CD1 ILE A 19 7.182 -3.987 2.604 1.00 0.00 C ATOM 0 H ILE A 19 5.594 -3.521 0.745 1.00 0.00 H new ATOM 0 HA ILE A 19 6.674 -4.126 -1.661 1.00 0.00 H new ATOM 0 HB ILE A 19 7.950 -5.430 0.665 1.00 0.00 H new ATOM 0 HG12 ILE A 19 8.958 -3.254 1.626 1.00 0.00 H new ATOM 0 HG13 ILE A 19 7.472 -2.532 1.041 1.00 0.00 H new ATOM 0 HG21 ILE A 19 10.024 -4.059 -0.132 1.00 0.00 H new ATOM 0 HG22 ILE A 19 9.289 -5.038 -1.424 1.00 0.00 H new ATOM 0 HG23 ILE A 19 8.961 -3.291 -1.336 1.00 0.00 H new ATOM 0 HD11 ILE A 19 7.235 -3.238 3.394 1.00 0.00 H new ATOM 0 HD12 ILE A 19 6.138 -4.177 2.354 1.00 0.00 H new ATOM 0 HD13 ILE A 19 7.647 -4.911 2.948 1.00 0.00 H new ATOM 326 N GLU A 20 5.948 -6.791 -0.269 1.00 0.00 N ATOM 327 CA GLU A 20 5.269 -8.103 -0.391 1.00 0.00 C ATOM 328 C GLU A 20 4.035 -8.100 -1.342 1.00 0.00 C ATOM 329 O GLU A 20 4.003 -8.846 -2.324 1.00 0.00 O ATOM 330 CB GLU A 20 4.862 -8.521 1.059 1.00 0.00 C ATOM 331 CG GLU A 20 5.870 -9.434 1.783 1.00 0.00 C ATOM 332 CD GLU A 20 5.423 -9.788 3.203 1.00 0.00 C ATOM 333 OE1 GLU A 20 5.768 -9.153 4.199 1.00 0.00 O ATOM 334 OE2 GLU A 20 4.595 -10.879 3.229 1.00 0.00 O ATOM 0 H GLU A 20 5.925 -6.429 0.684 1.00 0.00 H new ATOM 0 HA GLU A 20 5.953 -8.816 -0.851 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.720 -7.619 1.654 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.899 -9.030 1.017 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.004 -10.350 1.208 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.840 -8.939 1.823 1.00 0.00 H new ATOM 342 N TYR A 21 3.031 -7.278 -0.997 1.00 0.00 N ATOM 343 CA TYR A 21 1.706 -7.292 -1.676 1.00 0.00 C ATOM 344 C TYR A 21 1.034 -5.899 -1.662 1.00 0.00 C ATOM 345 O TYR A 21 1.079 -5.123 -2.617 1.00 0.00 O ATOM 346 CB TYR A 21 0.799 -8.489 -1.239 1.00 0.00 C ATOM 347 CG TYR A 21 0.151 -8.565 0.169 1.00 0.00 C ATOM 348 CD1 TYR A 21 0.837 -8.221 1.343 1.00 0.00 C ATOM 349 CD2 TYR A 21 -1.158 -9.053 0.271 1.00 0.00 C ATOM 350 CE1 TYR A 21 0.218 -8.337 2.585 1.00 0.00 C ATOM 351 CE2 TYR A 21 -1.768 -9.186 1.515 1.00 0.00 C ATOM 352 CZ TYR A 21 -1.085 -8.816 2.669 1.00 0.00 C ATOM 353 OH TYR A 21 -1.701 -8.920 3.890 1.00 0.00 O ATOM 354 OXT TYR A 21 0.386 -5.617 -0.488 1.00 0.00 O ATOM 0 H TYR A 21 3.103 -6.588 -0.249 1.00 0.00 H new ATOM 0 HA TYR A 21 1.883 -7.497 -2.732 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.015 -8.545 -1.962 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.395 -9.394 -1.359 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.854 -7.863 1.283 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -1.698 -9.328 -0.623 1.00 0.00 H new ATOM 0 HE1 TYR A 21 0.749 -8.055 3.482 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.772 -9.577 1.584 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.608 -9.271 3.770 1.00 0.00 H new