USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 hydrogens (2 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 7 LYS NZ :NH3+ 158:sc= -0.0247 (180deg=-0.288) USER MOD Set 1.2: A 10 THR OG1 : rot -42:sc= -1.12 USER MOD Single : A 1 GLY N :NH3+ -138:sc= 0.282 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc=-0.00561 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -116:sc= -0.0765 (180deg=-0.569) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 26 GLN : amide:sc= -0.102 X(o=-0.1,f=-0.001) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.227 -2.320 -4.220 1.00 1.00 N ATOM 2 CA GLY A 1 4.067 -3.207 -3.899 1.00 1.00 C ATOM 3 C GLY A 1 2.971 -2.836 -4.900 1.00 1.00 C ATOM 4 O GLY A 1 3.232 -1.993 -5.735 1.00 1.00 O ATOM 0 H1 GLY A 1 6.108 -2.870 -4.173 1.00 1.00 H new ATOM 0 H2 GLY A 1 5.112 -1.931 -5.178 1.00 1.00 H new ATOM 0 H3 GLY A 1 5.269 -1.541 -3.533 1.00 1.00 H new ATOM 0 HA2 GLY A 1 4.341 -4.258 -3.991 1.00 1.00 H new ATOM 0 HA3 GLY A 1 3.729 -3.054 -2.874 1.00 1.00 H new ATOM 10 N ILE A 2 1.805 -3.428 -4.817 1.00 1.00 N ATOM 11 CA ILE A 2 0.712 -3.079 -5.792 1.00 1.00 C ATOM 12 C ILE A 2 -0.452 -2.299 -5.151 1.00 1.00 C ATOM 13 O ILE A 2 -1.308 -1.794 -5.851 1.00 1.00 O ATOM 14 CB ILE A 2 0.172 -4.400 -6.428 1.00 1.00 C ATOM 15 CG1 ILE A 2 0.057 -5.568 -5.401 1.00 1.00 C ATOM 16 CG2 ILE A 2 1.149 -4.854 -7.543 1.00 1.00 C ATOM 17 CD1 ILE A 2 -0.937 -5.239 -4.265 1.00 1.00 C ATOM 0 H ILE A 2 1.559 -4.134 -4.123 1.00 1.00 H new ATOM 0 HA ILE A 2 1.144 -2.422 -6.547 1.00 1.00 H new ATOM 0 HB ILE A 2 -0.825 -4.183 -6.811 1.00 1.00 H new ATOM 0 HG12 ILE A 2 -0.266 -6.473 -5.915 1.00 1.00 H new ATOM 0 HG13 ILE A 2 1.039 -5.776 -4.976 1.00 1.00 H new ATOM 0 HG21 ILE A 2 0.783 -5.776 -7.995 1.00 1.00 H new ATOM 0 HG22 ILE A 2 1.217 -4.078 -8.306 1.00 1.00 H new ATOM 0 HG23 ILE A 2 2.136 -5.028 -7.114 1.00 1.00 H new ATOM 0 HD11 ILE A 2 -0.988 -6.078 -3.571 1.00 1.00 H new ATOM 0 HD12 ILE A 2 -0.600 -4.349 -3.733 1.00 1.00 H new ATOM 0 HD13 ILE A 2 -1.925 -5.057 -4.687 1.00 1.00 H new ATOM 29 N GLY A 3 -0.424 -2.238 -3.844 1.00 1.00 N ATOM 30 CA GLY A 3 -1.445 -1.536 -2.990 1.00 1.00 C ATOM 31 C GLY A 3 -2.506 -0.717 -3.730 1.00 1.00 C ATOM 32 O GLY A 3 -3.626 -1.156 -3.894 1.00 1.00 O ATOM 0 H GLY A 3 0.316 -2.676 -3.295 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -1.954 -2.284 -2.382 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -0.918 -0.872 -2.304 1.00 1.00 H new ATOM 36 N ALA A 4 -2.122 0.456 -4.159 1.00 1.00 N ATOM 37 CA ALA A 4 -3.069 1.350 -4.893 1.00 1.00 C ATOM 38 C ALA A 4 -2.820 1.263 -6.398 1.00 1.00 C ATOM 39 O ALA A 4 -3.554 1.829 -7.181 1.00 1.00 O ATOM 40 CB ALA A 4 -2.866 2.795 -4.401 1.00 1.00 C ATOM 0 H ALA A 4 -1.185 0.837 -4.032 1.00 1.00 H new ATOM 0 HA ALA A 4 -4.095 1.037 -4.700 1.00 1.00 H new ATOM 0 HB1 ALA A 4 -3.551 3.459 -4.929 1.00 1.00 H new ATOM 0 HB2 ALA A 4 -3.064 2.846 -3.330 1.00 1.00 H new ATOM 0 HB3 ALA A 4 -1.839 3.105 -4.595 1.00 1.00 H new ATOM 46 N VAL A 5 -1.794 0.550 -6.777 1.00 1.00 N ATOM 47 CA VAL A 5 -1.486 0.416 -8.233 1.00 1.00 C ATOM 48 C VAL A 5 -2.704 -0.304 -8.802 1.00 1.00 C ATOM 49 O VAL A 5 -3.218 0.068 -9.835 1.00 1.00 O ATOM 50 CB VAL A 5 -0.207 -0.434 -8.438 1.00 1.00 C ATOM 51 CG1 VAL A 5 0.180 -0.399 -9.938 1.00 1.00 C ATOM 52 CG2 VAL A 5 0.957 0.150 -7.603 1.00 1.00 C ATOM 0 H VAL A 5 -1.159 0.057 -6.148 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.301 1.375 -8.716 1.00 1.00 H new ATOM 0 HB VAL A 5 -0.398 -1.458 -8.118 1.00 1.00 H new ATOM 0 HG11 VAL A 5 1.080 -0.994 -10.096 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -0.635 -0.809 -10.534 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.369 0.631 -10.241 1.00 1.00 H new ATOM 0 HG21 VAL A 5 1.852 -0.454 -7.754 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.153 1.174 -7.919 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.687 0.142 -6.547 1.00 1.00 H new ATOM 62 N LEU A 6 -3.134 -1.322 -8.100 1.00 1.00 N ATOM 63 CA LEU A 6 -4.336 -2.100 -8.563 1.00 1.00 C ATOM 64 C LEU A 6 -5.413 -1.096 -9.039 1.00 1.00 C ATOM 65 O LEU A 6 -6.003 -1.208 -10.099 1.00 1.00 O ATOM 66 CB LEU A 6 -4.881 -2.944 -7.387 1.00 1.00 C ATOM 67 CG LEU A 6 -3.793 -3.907 -6.827 1.00 1.00 C ATOM 68 CD1 LEU A 6 -4.170 -4.294 -5.383 1.00 1.00 C ATOM 69 CD2 LEU A 6 -3.717 -5.190 -7.684 1.00 1.00 C ATOM 0 H LEU A 6 -2.712 -1.651 -7.232 1.00 1.00 H new ATOM 0 HA LEU A 6 -4.067 -2.768 -9.382 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -5.228 -2.283 -6.593 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -5.743 -3.521 -7.720 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.825 -3.406 -6.851 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -3.416 -4.969 -4.978 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -4.221 -3.396 -4.767 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -5.140 -4.791 -5.381 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -2.952 -5.853 -7.280 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -4.682 -5.697 -7.667 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -3.463 -4.927 -8.711 1.00 1.00 H new ATOM 81 N LYS A 7 -5.601 -0.123 -8.182 1.00 1.00 N ATOM 82 CA LYS A 7 -6.593 0.964 -8.430 1.00 1.00 C ATOM 83 C LYS A 7 -6.393 1.572 -9.820 1.00 1.00 C ATOM 84 O LYS A 7 -7.321 1.750 -10.582 1.00 1.00 O ATOM 85 CB LYS A 7 -6.432 2.064 -7.348 1.00 1.00 C ATOM 86 CG LYS A 7 -7.820 2.458 -6.792 1.00 1.00 C ATOM 87 CD LYS A 7 -8.223 1.450 -5.681 1.00 1.00 C ATOM 88 CE LYS A 7 -9.749 1.257 -5.626 1.00 1.00 C ATOM 89 NZ LYS A 7 -10.248 0.550 -6.851 1.00 1.00 N ATOM 0 H LYS A 7 -5.095 -0.037 -7.301 1.00 1.00 H new ATOM 0 HA LYS A 7 -7.597 0.542 -8.380 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -5.796 1.702 -6.540 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -5.940 2.938 -7.775 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -7.791 3.471 -6.389 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -8.561 2.454 -7.591 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -7.740 0.491 -5.865 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -7.865 1.807 -4.716 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -10.014 0.684 -4.738 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -10.238 2.227 -5.537 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -11.166 0.106 -6.646 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -10.360 1.235 -7.626 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -9.565 -0.182 -7.132 1.00 1.00 H new ATOM 103 N VAL A 8 -5.158 1.863 -10.103 1.00 1.00 N ATOM 104 CA VAL A 8 -4.766 2.469 -11.412 1.00 1.00 C ATOM 105 C VAL A 8 -5.285 1.616 -12.599 1.00 1.00 C ATOM 106 O VAL A 8 -5.665 2.120 -13.645 1.00 1.00 O ATOM 107 CB VAL A 8 -3.207 2.586 -11.357 1.00 1.00 C ATOM 108 CG1 VAL A 8 -2.675 3.237 -12.596 1.00 1.00 C ATOM 109 CG2 VAL A 8 -2.815 3.484 -10.150 1.00 1.00 C ATOM 0 H VAL A 8 -4.378 1.703 -9.466 1.00 1.00 H new ATOM 0 HA VAL A 8 -5.212 3.450 -11.574 1.00 1.00 H new ATOM 0 HB VAL A 8 -2.791 1.583 -11.265 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -1.589 3.306 -12.533 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -2.951 2.642 -13.467 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -3.098 4.237 -12.692 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -1.730 3.574 -10.100 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -3.255 4.473 -10.274 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -3.184 3.036 -9.228 1.00 1.00 H new ATOM 119 N LEU A 9 -5.274 0.334 -12.340 1.00 1.00 N ATOM 120 CA LEU A 9 -5.728 -0.695 -13.328 1.00 1.00 C ATOM 121 C LEU A 9 -7.229 -1.001 -13.183 1.00 1.00 C ATOM 122 O LEU A 9 -7.728 -1.898 -13.829 1.00 1.00 O ATOM 123 CB LEU A 9 -4.930 -2.023 -13.129 1.00 1.00 C ATOM 124 CG LEU A 9 -3.483 -1.778 -12.611 1.00 1.00 C ATOM 125 CD1 LEU A 9 -2.891 -3.090 -12.052 1.00 1.00 C ATOM 126 CD2 LEU A 9 -2.585 -1.287 -13.766 1.00 1.00 C ATOM 0 H LEU A 9 -4.958 -0.057 -11.452 1.00 1.00 H new ATOM 0 HA LEU A 9 -5.546 -0.287 -14.322 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -5.462 -2.660 -12.423 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -4.887 -2.562 -14.075 1.00 1.00 H new ATOM 0 HG LEU A 9 -3.522 -1.025 -11.824 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -1.878 -2.908 -11.692 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -3.510 -3.447 -11.229 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -2.866 -3.843 -12.840 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -1.574 -1.118 -13.394 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -2.561 -2.040 -14.554 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -2.985 -0.355 -14.167 1.00 1.00 H new ATOM 138 N THR A 10 -7.924 -0.270 -12.348 1.00 1.00 N ATOM 139 CA THR A 10 -9.396 -0.528 -12.176 1.00 1.00 C ATOM 140 C THR A 10 -10.175 0.639 -12.812 1.00 1.00 C ATOM 141 O THR A 10 -11.391 0.627 -12.857 1.00 1.00 O ATOM 142 CB THR A 10 -9.775 -0.632 -10.657 1.00 1.00 C ATOM 143 OG1 THR A 10 -8.592 -0.676 -9.859 1.00 1.00 O ATOM 144 CG2 THR A 10 -10.390 -2.006 -10.356 1.00 1.00 C ATOM 0 H THR A 10 -7.545 0.488 -11.781 1.00 1.00 H new ATOM 0 HA THR A 10 -9.649 -1.472 -12.658 1.00 1.00 H new ATOM 0 HB THR A 10 -10.432 0.212 -10.448 1.00 1.00 H new ATOM 0 HG1 THR A 10 -7.934 -1.267 -10.281 1.00 1.00 H new ATOM 0 HG21 THR A 10 -10.649 -2.065 -9.299 1.00 1.00 H new ATOM 0 HG22 THR A 10 -11.289 -2.142 -10.957 1.00 1.00 H new ATOM 0 HG23 THR A 10 -9.670 -2.788 -10.598 1.00 1.00 H new ATOM 152 N THR A 11 -9.431 1.610 -13.280 1.00 1.00 N ATOM 153 CA THR A 11 -10.042 2.810 -13.932 1.00 1.00 C ATOM 154 C THR A 11 -9.568 2.908 -15.395 1.00 1.00 C ATOM 155 O THR A 11 -10.371 2.902 -16.309 1.00 1.00 O ATOM 156 CB THR A 11 -9.624 4.064 -13.131 1.00 1.00 C ATOM 157 OG1 THR A 11 -10.057 3.785 -11.805 1.00 1.00 O ATOM 158 CG2 THR A 11 -10.426 5.308 -13.554 1.00 1.00 C ATOM 0 H THR A 11 -8.412 1.622 -13.237 1.00 1.00 H new ATOM 0 HA THR A 11 -11.129 2.730 -13.937 1.00 1.00 H new ATOM 0 HB THR A 11 -8.560 4.258 -13.266 1.00 1.00 H new ATOM 0 HG1 THR A 11 -9.828 4.538 -11.221 1.00 1.00 H new ATOM 0 HG21 THR A 11 -10.101 6.167 -12.967 1.00 1.00 H new ATOM 0 HG22 THR A 11 -10.257 5.507 -14.612 1.00 1.00 H new ATOM 0 HG23 THR A 11 -11.488 5.132 -13.383 1.00 1.00 H new ATOM 166 N GLY A 12 -8.279 3.009 -15.592 1.00 1.00 N ATOM 167 CA GLY A 12 -7.748 3.107 -16.979 1.00 1.00 C ATOM 168 C GLY A 12 -6.483 2.269 -17.067 1.00 1.00 C ATOM 169 O GLY A 12 -6.509 1.065 -16.930 1.00 1.00 O ATOM 0 H GLY A 12 -7.575 3.028 -14.854 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -8.489 2.752 -17.695 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -7.534 4.146 -17.231 1.00 1.00 H new ATOM 173 N LEU A 13 -5.406 2.967 -17.288 1.00 1.00 N ATOM 174 CA LEU A 13 -4.044 2.373 -17.412 1.00 1.00 C ATOM 175 C LEU A 13 -3.141 3.611 -17.681 1.00 1.00 C ATOM 176 O LEU A 13 -2.511 3.728 -18.721 1.00 1.00 O ATOM 177 CB LEU A 13 -4.022 1.378 -18.616 1.00 1.00 C ATOM 178 CG LEU A 13 -3.907 -0.085 -18.144 1.00 1.00 C ATOM 179 CD1 LEU A 13 -4.259 -1.009 -19.332 1.00 1.00 C ATOM 180 CD2 LEU A 13 -2.465 -0.369 -17.686 1.00 1.00 C ATOM 0 H LEU A 13 -5.416 3.981 -17.393 1.00 1.00 H new ATOM 0 HA LEU A 13 -3.720 1.807 -16.538 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -4.931 1.500 -19.206 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -3.183 1.616 -19.270 1.00 1.00 H new ATOM 0 HG LEU A 13 -4.587 -0.264 -17.311 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -4.183 -2.050 -19.018 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -5.277 -0.803 -19.664 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -3.566 -0.826 -20.153 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -2.386 -1.404 -17.353 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -1.780 -0.202 -18.517 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -2.207 0.298 -16.863 1.00 1.00 H new ATOM 192 N PRO A 14 -3.126 4.519 -16.729 1.00 1.00 N ATOM 193 CA PRO A 14 -2.362 5.804 -16.767 1.00 1.00 C ATOM 194 C PRO A 14 -2.587 6.622 -18.035 1.00 1.00 C ATOM 195 O PRO A 14 -3.248 7.640 -18.009 1.00 1.00 O ATOM 196 CB PRO A 14 -2.778 6.621 -15.554 1.00 1.00 C ATOM 197 CG PRO A 14 -3.142 5.546 -14.572 1.00 1.00 C ATOM 198 CD PRO A 14 -3.848 4.473 -15.424 1.00 1.00 C ATOM 0 HA PRO A 14 -1.300 5.560 -16.758 1.00 1.00 H new ATOM 0 HB2 PRO A 14 -1.968 7.252 -15.188 1.00 1.00 H new ATOM 0 HB3 PRO A 14 -3.620 7.278 -15.772 1.00 1.00 H new ATOM 0 HG2 PRO A 14 -2.258 5.143 -14.078 1.00 1.00 H new ATOM 0 HG3 PRO A 14 -3.798 5.928 -13.790 1.00 1.00 H new ATOM 0 HD2 PRO A 14 -3.778 3.488 -14.963 1.00 1.00 H new ATOM 0 HD3 PRO A 14 -4.908 4.694 -15.546 1.00 1.00 H new ATOM 206 N ALA A 15 -2.024 6.176 -19.116 1.00 1.00 N ATOM 207 CA ALA A 15 -2.198 6.918 -20.393 1.00 1.00 C ATOM 208 C ALA A 15 -3.225 6.293 -21.336 1.00 1.00 C ATOM 209 O ALA A 15 -3.761 6.980 -22.179 1.00 1.00 O ATOM 210 CB ALA A 15 -0.857 6.990 -21.074 1.00 1.00 C ATOM 0 H ALA A 15 -1.452 5.333 -19.174 1.00 1.00 H new ATOM 0 HA ALA A 15 -2.584 7.908 -20.150 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -0.956 7.530 -22.016 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -0.149 7.511 -20.429 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -0.494 5.981 -21.271 1.00 1.00 H new ATOM 216 N LEU A 16 -3.496 5.022 -21.192 1.00 1.00 N ATOM 217 CA LEU A 16 -4.490 4.361 -22.113 1.00 1.00 C ATOM 218 C LEU A 16 -5.788 5.139 -22.357 1.00 1.00 C ATOM 219 O LEU A 16 -6.237 5.291 -23.481 1.00 1.00 O ATOM 220 CB LEU A 16 -4.818 2.982 -21.541 1.00 1.00 C ATOM 221 CG LEU A 16 -3.781 1.916 -22.012 1.00 1.00 C ATOM 222 CD1 LEU A 16 -4.110 1.447 -23.454 1.00 1.00 C ATOM 223 CD2 LEU A 16 -2.320 2.428 -21.955 1.00 1.00 C ATOM 0 H LEU A 16 -3.081 4.412 -20.487 1.00 1.00 H new ATOM 0 HA LEU A 16 -4.013 4.309 -23.092 1.00 1.00 H new ATOM 0 HB2 LEU A 16 -4.826 3.029 -20.452 1.00 1.00 H new ATOM 0 HB3 LEU A 16 -5.818 2.684 -21.854 1.00 1.00 H new ATOM 0 HG LEU A 16 -3.859 1.079 -21.318 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -3.379 0.703 -23.770 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -5.107 1.007 -23.475 1.00 1.00 H new ATOM 0 HD13 LEU A 16 -4.076 2.301 -24.131 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -1.645 1.642 -22.294 1.00 1.00 H new ATOM 0 HD22 LEU A 16 -2.215 3.300 -22.600 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -2.070 2.703 -20.930 1.00 1.00 H new ATOM 235 N ILE A 17 -6.344 5.621 -21.279 1.00 1.00 N ATOM 236 CA ILE A 17 -7.609 6.396 -21.340 1.00 1.00 C ATOM 237 C ILE A 17 -7.371 7.665 -22.157 1.00 1.00 C ATOM 238 O ILE A 17 -8.276 8.230 -22.732 1.00 1.00 O ATOM 239 CB ILE A 17 -8.059 6.737 -19.879 1.00 1.00 C ATOM 240 CG1 ILE A 17 -6.917 6.730 -18.824 1.00 1.00 C ATOM 241 CG2 ILE A 17 -9.087 5.701 -19.419 1.00 1.00 C ATOM 242 CD1 ILE A 17 -5.782 7.670 -19.237 1.00 1.00 C ATOM 0 H ILE A 17 -5.963 5.506 -20.340 1.00 1.00 H new ATOM 0 HA ILE A 17 -8.399 5.819 -21.821 1.00 1.00 H new ATOM 0 HB ILE A 17 -8.454 7.752 -19.931 1.00 1.00 H new ATOM 0 HG12 ILE A 17 -7.311 7.034 -17.854 1.00 1.00 H new ATOM 0 HG13 ILE A 17 -6.531 5.717 -18.708 1.00 1.00 H new ATOM 0 HG21 ILE A 17 -9.406 5.931 -18.402 1.00 1.00 H new ATOM 0 HG22 ILE A 17 -9.950 5.725 -20.084 1.00 1.00 H new ATOM 0 HG23 ILE A 17 -8.638 4.708 -19.443 1.00 1.00 H new ATOM 0 HD11 ILE A 17 -4.997 7.646 -18.482 1.00 1.00 H new ATOM 0 HD12 ILE A 17 -5.374 7.349 -20.195 1.00 1.00 H new ATOM 0 HD13 ILE A 17 -6.166 8.686 -19.329 1.00 1.00 H new ATOM 254 N SER A 18 -6.143 8.085 -22.182 1.00 1.00 N ATOM 255 CA SER A 18 -5.761 9.303 -22.944 1.00 1.00 C ATOM 256 C SER A 18 -5.110 8.879 -24.262 1.00 1.00 C ATOM 257 O SER A 18 -4.665 9.706 -25.030 1.00 1.00 O ATOM 258 CB SER A 18 -4.799 10.108 -22.086 1.00 1.00 C ATOM 259 OG SER A 18 -5.638 10.521 -21.013 1.00 1.00 O ATOM 0 H SER A 18 -5.371 7.627 -21.697 1.00 1.00 H new ATOM 0 HA SER A 18 -6.630 9.918 -23.178 1.00 1.00 H new ATOM 0 HB2 SER A 18 -3.959 9.506 -21.739 1.00 1.00 H new ATOM 0 HB3 SER A 18 -4.381 10.957 -22.627 1.00 1.00 H new ATOM 0 HG SER A 18 -5.118 11.058 -20.379 1.00 1.00 H new ATOM 265 N TRP A 19 -5.076 7.595 -24.485 1.00 1.00 N ATOM 266 CA TRP A 19 -4.474 7.027 -25.727 1.00 1.00 C ATOM 267 C TRP A 19 -5.602 6.663 -26.686 1.00 1.00 C ATOM 268 O TRP A 19 -5.816 7.334 -27.682 1.00 1.00 O ATOM 269 CB TRP A 19 -3.615 5.766 -25.323 1.00 1.00 C ATOM 270 CG TRP A 19 -2.387 5.449 -26.224 1.00 1.00 C ATOM 271 CD1 TRP A 19 -1.096 5.254 -25.778 1.00 1.00 C ATOM 272 CD2 TRP A 19 -2.310 5.270 -27.591 1.00 1.00 C ATOM 273 NE1 TRP A 19 -0.257 4.977 -26.749 1.00 1.00 N ATOM 274 CE2 TRP A 19 -0.961 4.979 -27.850 1.00 1.00 C ATOM 275 CE3 TRP A 19 -3.211 5.311 -28.653 1.00 1.00 C ATOM 276 CZ2 TRP A 19 -0.528 4.736 -29.151 1.00 1.00 C ATOM 277 CZ3 TRP A 19 -2.777 5.069 -29.955 1.00 1.00 C ATOM 278 CH2 TRP A 19 -1.437 4.780 -30.203 1.00 1.00 C ATOM 0 H TRP A 19 -5.450 6.897 -23.842 1.00 1.00 H new ATOM 0 HA TRP A 19 -3.822 7.743 -26.227 1.00 1.00 H new ATOM 0 HB2 TRP A 19 -3.262 5.906 -24.301 1.00 1.00 H new ATOM 0 HB3 TRP A 19 -4.269 4.894 -25.318 1.00 1.00 H new ATOM 0 HD1 TRP A 19 -0.806 5.322 -24.740 1.00 1.00 H new ATOM 0 HE1 TRP A 19 0.743 4.797 -26.662 1.00 1.00 H new ATOM 0 HE3 TRP A 19 -4.252 5.532 -28.466 1.00 1.00 H new ATOM 0 HZ2 TRP A 19 0.511 4.514 -29.343 1.00 1.00 H new ATOM 0 HZ3 TRP A 19 -3.481 5.106 -30.773 1.00 1.00 H new ATOM 0 HH2 TRP A 19 -1.104 4.590 -31.213 1.00 1.00 H new ATOM 289 N ILE A 20 -6.342 5.631 -26.376 1.00 1.00 N ATOM 290 CA ILE A 20 -7.428 5.259 -27.309 1.00 1.00 C ATOM 291 C ILE A 20 -8.700 6.038 -27.026 1.00 1.00 C ATOM 292 O ILE A 20 -9.369 6.410 -27.966 1.00 1.00 O ATOM 293 CB ILE A 20 -7.644 3.717 -27.177 1.00 1.00 C ATOM 294 CG1 ILE A 20 -7.054 3.010 -28.426 1.00 1.00 C ATOM 295 CG2 ILE A 20 -9.137 3.404 -27.078 1.00 1.00 C ATOM 296 CD1 ILE A 20 -7.098 1.479 -28.239 1.00 1.00 C ATOM 0 H ILE A 20 -6.242 5.050 -25.543 1.00 1.00 H new ATOM 0 HA ILE A 20 -7.153 5.511 -28.333 1.00 1.00 H new ATOM 0 HB ILE A 20 -7.144 3.361 -26.277 1.00 1.00 H new ATOM 0 HG12 ILE A 20 -7.619 3.292 -29.314 1.00 1.00 H new ATOM 0 HG13 ILE A 20 -6.026 3.335 -28.586 1.00 1.00 H new ATOM 0 HG21 ILE A 20 -9.278 2.327 -26.986 1.00 1.00 H new ATOM 0 HG22 ILE A 20 -9.556 3.900 -26.203 1.00 1.00 H new ATOM 0 HG23 ILE A 20 -9.644 3.761 -27.974 1.00 1.00 H new ATOM 0 HD11 ILE A 20 -6.682 0.993 -29.121 1.00 1.00 H new ATOM 0 HD12 ILE A 20 -6.513 1.203 -27.362 1.00 1.00 H new ATOM 0 HD13 ILE A 20 -8.131 1.159 -28.102 1.00 1.00 H new ATOM 308 N LYS A 21 -9.036 6.302 -25.789 1.00 1.00 N ATOM 309 CA LYS A 21 -10.308 7.068 -25.619 1.00 1.00 C ATOM 310 C LYS A 21 -10.090 8.513 -26.071 1.00 1.00 C ATOM 311 O LYS A 21 -11.010 9.303 -26.110 1.00 1.00 O ATOM 312 CB LYS A 21 -10.739 6.964 -24.138 1.00 1.00 C ATOM 313 CG LYS A 21 -11.405 5.567 -23.974 1.00 1.00 C ATOM 314 CD LYS A 21 -12.020 5.404 -22.555 1.00 1.00 C ATOM 315 CE LYS A 21 -13.446 6.015 -22.507 1.00 1.00 C ATOM 316 NZ LYS A 21 -14.142 5.640 -21.233 1.00 1.00 N ATOM 0 H LYS A 21 -8.528 6.043 -24.944 1.00 1.00 H new ATOM 0 HA LYS A 21 -11.109 6.659 -26.234 1.00 1.00 H new ATOM 0 HB2 LYS A 21 -9.880 7.065 -23.475 1.00 1.00 H new ATOM 0 HB3 LYS A 21 -11.437 7.760 -23.879 1.00 1.00 H new ATOM 0 HG2 LYS A 21 -12.182 5.440 -24.728 1.00 1.00 H new ATOM 0 HG3 LYS A 21 -10.665 4.785 -24.145 1.00 1.00 H new ATOM 0 HD2 LYS A 21 -12.061 4.348 -22.289 1.00 1.00 H new ATOM 0 HD3 LYS A 21 -11.383 5.893 -21.818 1.00 1.00 H new ATOM 0 HE2 LYS A 21 -13.385 7.100 -22.588 1.00 1.00 H new ATOM 0 HE3 LYS A 21 -14.026 5.664 -23.361 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 -15.094 6.059 -21.221 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 -14.218 4.605 -21.171 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 -13.597 5.996 -20.422 1.00 1.00 H new ATOM 330 N ARG A 22 -8.863 8.815 -26.410 1.00 1.00 N ATOM 331 CA ARG A 22 -8.520 10.180 -26.884 1.00 1.00 C ATOM 332 C ARG A 22 -8.707 10.114 -28.411 1.00 1.00 C ATOM 333 O ARG A 22 -9.412 10.904 -29.014 1.00 1.00 O ATOM 334 CB ARG A 22 -7.068 10.443 -26.473 1.00 1.00 C ATOM 335 CG ARG A 22 -6.701 11.941 -26.669 1.00 1.00 C ATOM 336 CD ARG A 22 -6.096 12.513 -25.360 1.00 1.00 C ATOM 337 NE ARG A 22 -6.609 13.908 -25.180 1.00 1.00 N ATOM 338 CZ ARG A 22 -5.768 14.891 -25.118 1.00 1.00 C ATOM 339 NH1 ARG A 22 -5.307 15.204 -23.948 1.00 1.00 N ATOM 340 NH2 ARG A 22 -5.454 15.480 -26.233 1.00 1.00 N ATOM 0 H ARG A 22 -8.079 8.164 -26.377 1.00 1.00 H new ATOM 0 HA ARG A 22 -9.127 10.986 -26.472 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -6.924 10.162 -25.430 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -6.399 9.819 -27.066 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -5.987 12.045 -27.486 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -7.589 12.508 -26.948 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -6.375 11.892 -24.509 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -5.007 12.512 -25.412 1.00 1.00 H new ATOM 0 HE ARG A 22 -7.611 14.083 -25.107 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -5.609 14.683 -23.125 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -4.642 15.971 -23.850 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -5.866 15.163 -27.111 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -4.795 16.259 -26.230 1.00 1.00 H new ATOM 354 N LYS A 23 -8.067 9.130 -28.988 1.00 1.00 N ATOM 355 CA LYS A 23 -8.154 8.940 -30.471 1.00 1.00 C ATOM 356 C LYS A 23 -9.570 8.503 -30.894 1.00 1.00 C ATOM 357 O LYS A 23 -10.004 8.757 -31.999 1.00 1.00 O ATOM 358 CB LYS A 23 -7.075 7.875 -30.881 1.00 1.00 C ATOM 359 CG LYS A 23 -7.672 6.441 -30.999 1.00 1.00 C ATOM 360 CD LYS A 23 -6.565 5.396 -31.305 1.00 1.00 C ATOM 361 CE LYS A 23 -7.073 4.472 -32.423 1.00 1.00 C ATOM 362 NZ LYS A 23 -7.186 5.268 -33.691 1.00 1.00 N ATOM 0 H LYS A 23 -7.487 8.449 -28.498 1.00 1.00 H new ATOM 0 HA LYS A 23 -7.958 9.882 -30.984 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -6.631 8.160 -31.835 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -6.272 7.872 -30.143 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -8.178 6.177 -30.070 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -8.423 6.421 -31.788 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -5.646 5.895 -31.612 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -6.330 4.818 -30.411 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -6.388 3.635 -32.562 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -8.041 4.050 -32.154 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -8.182 5.311 -33.986 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -6.831 6.232 -33.529 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -6.623 4.813 -34.438 1.00 1.00 H new ATOM 376 N ARG A 24 -10.262 7.845 -29.997 1.00 1.00 N ATOM 377 CA ARG A 24 -11.651 7.376 -30.316 1.00 1.00 C ATOM 378 C ARG A 24 -12.655 8.538 -30.229 1.00 1.00 C ATOM 379 O ARG A 24 -13.813 8.371 -30.573 1.00 1.00 O ATOM 380 CB ARG A 24 -12.026 6.253 -29.313 1.00 1.00 C ATOM 381 CG ARG A 24 -13.230 5.411 -29.834 1.00 1.00 C ATOM 382 CD ARG A 24 -14.508 5.673 -28.988 1.00 1.00 C ATOM 383 NE ARG A 24 -15.530 6.290 -29.890 1.00 1.00 N ATOM 384 CZ ARG A 24 -16.685 5.706 -30.054 1.00 1.00 C ATOM 385 NH1 ARG A 24 -16.726 4.637 -30.795 1.00 1.00 N ATOM 386 NH2 ARG A 24 -17.722 6.222 -29.468 1.00 1.00 N ATOM 0 H ARG A 24 -9.929 7.612 -29.061 1.00 1.00 H new ATOM 0 HA ARG A 24 -11.686 6.992 -31.336 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -11.166 5.603 -29.153 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -12.277 6.693 -28.348 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -13.425 5.658 -30.878 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -12.978 4.351 -29.798 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -14.884 4.742 -28.564 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -14.285 6.336 -28.152 1.00 1.00 H new ATOM 0 HE ARG A 24 -15.325 7.164 -30.375 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -15.872 4.282 -31.226 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -17.612 4.154 -30.945 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -17.620 7.062 -28.898 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -18.638 5.788 -29.578 1.00 1.00 H new ATOM 400 N GLN A 25 -12.171 9.660 -29.759 1.00 1.00 N ATOM 401 CA GLN A 25 -13.014 10.884 -29.623 1.00 1.00 C ATOM 402 C GLN A 25 -12.691 11.813 -30.815 1.00 1.00 C ATOM 403 O GLN A 25 -13.577 12.303 -31.486 1.00 1.00 O ATOM 404 CB GLN A 25 -12.683 11.596 -28.285 1.00 1.00 C ATOM 405 CG GLN A 25 -13.524 11.007 -27.111 1.00 1.00 C ATOM 406 CD GLN A 25 -13.400 11.935 -25.885 1.00 1.00 C ATOM 407 OE1 GLN A 25 -12.336 12.432 -25.583 1.00 1.00 O ATOM 408 NE2 GLN A 25 -14.422 12.225 -25.133 1.00 1.00 N ATOM 0 H GLN A 25 -11.204 9.780 -29.457 1.00 1.00 H new ATOM 0 HA GLN A 25 -14.073 10.627 -29.623 1.00 1.00 H new ATOM 0 HB2 GLN A 25 -11.621 11.488 -28.065 1.00 1.00 H new ATOM 0 HB3 GLN A 25 -12.882 12.664 -28.379 1.00 1.00 H new ATOM 0 HG2 GLN A 25 -14.569 10.913 -27.407 1.00 1.00 H new ATOM 0 HG3 GLN A 25 -13.172 10.006 -26.862 1.00 1.00 H new ATOM 0 HE21 GLN A 25 -15.339 11.832 -25.345 1.00 1.00 H new ATOM 0 HE22 GLN A 25 -14.306 12.845 -24.332 1.00 1.00 H new ATOM 417 N GLN A 26 -11.413 12.018 -31.035 1.00 1.00 N ATOM 418 CA GLN A 26 -10.941 12.895 -32.153 1.00 1.00 C ATOM 419 C GLN A 26 -10.109 12.082 -33.167 1.00 1.00 C ATOM 420 O GLN A 26 -8.896 12.039 -33.131 1.00 1.00 O ATOM 421 CB GLN A 26 -10.099 14.040 -31.531 1.00 1.00 C ATOM 422 CG GLN A 26 -9.850 15.164 -32.579 1.00 1.00 C ATOM 423 CD GLN A 26 -8.346 15.418 -32.724 1.00 1.00 C ATOM 424 OE1 GLN A 26 -7.797 15.437 -33.803 1.00 1.00 O ATOM 425 NE2 GLN A 26 -7.630 15.622 -31.659 1.00 1.00 N ATOM 0 H GLN A 26 -10.665 11.607 -30.476 1.00 1.00 H new ATOM 0 HA GLN A 26 -11.790 13.310 -32.696 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -10.617 14.451 -30.664 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -9.146 13.647 -31.176 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -10.273 14.876 -33.541 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -10.354 16.080 -32.270 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -8.070 15.611 -30.739 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -6.628 15.793 -31.743 1.00 1.00 H new HETATM 434 N NH2 A 27 -10.726 11.418 -34.095 1.00 1.00 N TER 437 NH2 A 27