USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=5 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 Single : A 1 GLY N :NH3+ -109:sc= 0.326 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 149:sc= 1.1 (180deg=-0.74) USER MOD Single : A 10 THR OG1 : rot -115:sc= -0.556 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= -0.0855 K(o=-0.086,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.031 -3.299 -5.645 1.00 1.00 N ATOM 2 CA GLY A 1 3.911 -3.481 -4.669 1.00 1.00 C ATOM 3 C GLY A 1 2.615 -3.333 -5.477 1.00 1.00 C ATOM 4 O GLY A 1 2.718 -3.049 -6.654 1.00 1.00 O ATOM 0 H1 GLY A 1 5.504 -4.211 -5.805 1.00 1.00 H new ATOM 0 H2 GLY A 1 4.652 -2.942 -6.546 1.00 1.00 H new ATOM 0 H3 GLY A 1 5.717 -2.616 -5.263 1.00 1.00 H new ATOM 0 HA2 GLY A 1 3.964 -4.460 -4.193 1.00 1.00 H new ATOM 0 HA3 GLY A 1 3.962 -2.737 -3.874 1.00 1.00 H new ATOM 10 N ILE A 2 1.462 -3.508 -4.876 1.00 1.00 N ATOM 11 CA ILE A 2 0.175 -3.368 -5.654 1.00 1.00 C ATOM 12 C ILE A 2 -0.625 -2.100 -5.281 1.00 1.00 C ATOM 13 O ILE A 2 -1.370 -1.591 -6.092 1.00 1.00 O ATOM 14 CB ILE A 2 -0.707 -4.646 -5.410 1.00 1.00 C ATOM 15 CG1 ILE A 2 -0.694 -5.140 -3.926 1.00 1.00 C ATOM 16 CG2 ILE A 2 -0.175 -5.797 -6.298 1.00 1.00 C ATOM 17 CD1 ILE A 2 -1.470 -4.184 -2.989 1.00 1.00 C ATOM 0 H ILE A 2 1.350 -3.740 -3.889 1.00 1.00 H new ATOM 0 HA ILE A 2 0.437 -3.270 -6.707 1.00 1.00 H new ATOM 0 HB ILE A 2 -1.732 -4.369 -5.657 1.00 1.00 H new ATOM 0 HG12 ILE A 2 -1.133 -6.136 -3.872 1.00 1.00 H new ATOM 0 HG13 ILE A 2 0.337 -5.227 -3.582 1.00 1.00 H new ATOM 0 HG21 ILE A 2 -0.779 -6.690 -6.137 1.00 1.00 H new ATOM 0 HG22 ILE A 2 -0.232 -5.504 -7.346 1.00 1.00 H new ATOM 0 HG23 ILE A 2 0.862 -6.009 -6.037 1.00 1.00 H new ATOM 0 HD11 ILE A 2 -1.435 -4.566 -1.969 1.00 1.00 H new ATOM 0 HD12 ILE A 2 -1.015 -3.194 -3.021 1.00 1.00 H new ATOM 0 HD13 ILE A 2 -2.508 -4.117 -3.316 1.00 1.00 H new ATOM 29 N GLY A 3 -0.441 -1.645 -4.067 1.00 1.00 N ATOM 30 CA GLY A 3 -1.113 -0.423 -3.489 1.00 1.00 C ATOM 31 C GLY A 3 -1.793 0.542 -4.470 1.00 1.00 C ATOM 32 O GLY A 3 -2.956 0.879 -4.322 1.00 1.00 O ATOM 0 H GLY A 3 0.189 -2.099 -3.406 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -1.863 -0.759 -2.773 1.00 1.00 H new ATOM 0 HA3 GLY A 3 -0.366 0.138 -2.928 1.00 1.00 H new ATOM 36 N ALA A 4 -1.034 0.957 -5.447 1.00 1.00 N ATOM 37 CA ALA A 4 -1.545 1.904 -6.486 1.00 1.00 C ATOM 38 C ALA A 4 -1.921 1.153 -7.755 1.00 1.00 C ATOM 39 O ALA A 4 -2.808 1.571 -8.466 1.00 1.00 O ATOM 40 CB ALA A 4 -0.463 2.923 -6.821 1.00 1.00 C ATOM 0 H ALA A 4 -0.062 0.675 -5.573 1.00 1.00 H new ATOM 0 HA ALA A 4 -2.428 2.406 -6.092 1.00 1.00 H new ATOM 0 HB1 ALA A 4 -0.835 3.613 -7.578 1.00 1.00 H new ATOM 0 HB2 ALA A 4 -0.196 3.479 -5.922 1.00 1.00 H new ATOM 0 HB3 ALA A 4 0.418 2.406 -7.202 1.00 1.00 H new ATOM 46 N VAL A 5 -1.250 0.067 -8.013 1.00 1.00 N ATOM 47 CA VAL A 5 -1.552 -0.737 -9.237 1.00 1.00 C ATOM 48 C VAL A 5 -3.051 -1.072 -9.213 1.00 1.00 C ATOM 49 O VAL A 5 -3.744 -0.995 -10.210 1.00 1.00 O ATOM 50 CB VAL A 5 -0.697 -2.033 -9.215 1.00 1.00 C ATOM 51 CG1 VAL A 5 -0.735 -2.686 -10.617 1.00 1.00 C ATOM 52 CG2 VAL A 5 0.779 -1.695 -8.867 1.00 1.00 C ATOM 0 H VAL A 5 -0.501 -0.303 -7.428 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.313 -0.185 -10.146 1.00 1.00 H new ATOM 0 HB VAL A 5 -1.101 -2.712 -8.464 1.00 1.00 H new ATOM 0 HG11 VAL A 5 -0.137 -3.597 -10.610 1.00 1.00 H new ATOM 0 HG12 VAL A 5 -1.765 -2.930 -10.877 1.00 1.00 H new ATOM 0 HG13 VAL A 5 -0.330 -1.991 -11.353 1.00 1.00 H new ATOM 0 HG21 VAL A 5 1.369 -2.611 -8.854 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.183 -1.014 -9.616 1.00 1.00 H new ATOM 0 HG23 VAL A 5 0.822 -1.222 -7.886 1.00 1.00 H new ATOM 62 N LEU A 6 -3.507 -1.427 -8.042 1.00 1.00 N ATOM 63 CA LEU A 6 -4.955 -1.779 -7.883 1.00 1.00 C ATOM 64 C LEU A 6 -5.863 -0.585 -8.214 1.00 1.00 C ATOM 65 O LEU A 6 -7.045 -0.765 -8.426 1.00 1.00 O ATOM 66 CB LEU A 6 -5.233 -2.226 -6.430 1.00 1.00 C ATOM 67 CG LEU A 6 -4.292 -3.380 -5.989 1.00 1.00 C ATOM 68 CD1 LEU A 6 -4.728 -3.863 -4.594 1.00 1.00 C ATOM 69 CD2 LEU A 6 -4.373 -4.572 -6.972 1.00 1.00 C ATOM 0 H LEU A 6 -2.947 -1.489 -7.192 1.00 1.00 H new ATOM 0 HA LEU A 6 -5.174 -2.590 -8.577 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -5.106 -1.377 -5.758 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -6.270 -2.549 -6.342 1.00 1.00 H new ATOM 0 HG LEU A 6 -3.267 -3.009 -5.975 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -4.076 -4.674 -4.270 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -4.660 -3.038 -3.885 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -5.757 -4.220 -4.638 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -3.704 -5.365 -6.638 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -5.395 -4.949 -7.003 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -4.077 -4.243 -7.968 1.00 1.00 H new ATOM 81 N LYS A 7 -5.279 0.584 -8.231 1.00 1.00 N ATOM 82 CA LYS A 7 -6.019 1.851 -8.538 1.00 1.00 C ATOM 83 C LYS A 7 -5.762 2.287 -9.992 1.00 1.00 C ATOM 84 O LYS A 7 -6.311 3.263 -10.462 1.00 1.00 O ATOM 85 CB LYS A 7 -5.546 2.953 -7.571 1.00 1.00 C ATOM 86 CG LYS A 7 -5.800 2.495 -6.114 1.00 1.00 C ATOM 87 CD LYS A 7 -5.491 3.668 -5.153 1.00 1.00 C ATOM 88 CE LYS A 7 -5.836 3.271 -3.702 1.00 1.00 C ATOM 89 NZ LYS A 7 -5.060 2.055 -3.312 1.00 1.00 N ATOM 0 H LYS A 7 -4.287 0.720 -8.039 1.00 1.00 H new ATOM 0 HA LYS A 7 -7.089 1.682 -8.414 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -4.486 3.155 -7.722 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -6.079 3.882 -7.771 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -6.835 2.175 -5.996 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -5.172 1.637 -5.875 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -4.437 3.938 -5.223 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -6.066 4.547 -5.444 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -5.605 4.094 -3.025 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -6.905 3.076 -3.613 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -4.862 2.082 -2.291 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -5.614 1.203 -3.535 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -4.163 2.032 -3.838 1.00 1.00 H new ATOM 103 N VAL A 8 -4.925 1.550 -10.666 1.00 1.00 N ATOM 104 CA VAL A 8 -4.583 1.851 -12.084 1.00 1.00 C ATOM 105 C VAL A 8 -5.575 1.092 -12.984 1.00 1.00 C ATOM 106 O VAL A 8 -6.260 1.674 -13.813 1.00 1.00 O ATOM 107 CB VAL A 8 -3.103 1.397 -12.266 1.00 1.00 C ATOM 108 CG1 VAL A 8 -2.664 1.348 -13.730 1.00 1.00 C ATOM 109 CG2 VAL A 8 -2.166 2.345 -11.471 1.00 1.00 C ATOM 0 H VAL A 8 -4.452 0.731 -10.284 1.00 1.00 H new ATOM 0 HA VAL A 8 -4.664 2.905 -12.352 1.00 1.00 H new ATOM 0 HB VAL A 8 -3.034 0.379 -11.882 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -1.625 1.025 -13.788 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -3.293 0.645 -14.275 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -2.761 2.340 -14.172 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -1.132 2.026 -11.599 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -2.280 3.364 -11.841 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -2.427 2.312 -10.413 1.00 1.00 H new ATOM 119 N LEU A 9 -5.637 -0.195 -12.761 1.00 1.00 N ATOM 120 CA LEU A 9 -6.563 -1.039 -13.583 1.00 1.00 C ATOM 121 C LEU A 9 -8.029 -0.965 -13.137 1.00 1.00 C ATOM 122 O LEU A 9 -8.845 -1.812 -13.443 1.00 1.00 O ATOM 123 CB LEU A 9 -6.066 -2.489 -13.546 1.00 1.00 C ATOM 124 CG LEU A 9 -5.607 -2.929 -12.160 1.00 1.00 C ATOM 125 CD1 LEU A 9 -6.780 -2.815 -11.169 1.00 1.00 C ATOM 126 CD2 LEU A 9 -5.173 -4.372 -12.335 1.00 1.00 C ATOM 0 H LEU A 9 -5.096 -0.695 -12.056 1.00 1.00 H new ATOM 0 HA LEU A 9 -6.547 -0.646 -14.599 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -6.865 -3.149 -13.884 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -5.240 -2.602 -14.248 1.00 1.00 H new ATOM 0 HG LEU A 9 -4.798 -2.316 -11.763 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -6.451 -3.130 -10.178 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -7.121 -1.781 -11.127 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -7.599 -3.454 -11.499 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -4.827 -4.766 -11.380 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -6.016 -4.965 -12.688 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -4.364 -4.423 -13.063 1.00 1.00 H new ATOM 138 N THR A 10 -8.312 0.073 -12.407 1.00 1.00 N ATOM 139 CA THR A 10 -9.688 0.326 -11.886 1.00 1.00 C ATOM 140 C THR A 10 -10.284 1.480 -12.702 1.00 1.00 C ATOM 141 O THR A 10 -11.484 1.625 -12.807 1.00 1.00 O ATOM 142 CB THR A 10 -9.606 0.722 -10.399 1.00 1.00 C ATOM 143 OG1 THR A 10 -8.209 0.825 -10.153 1.00 1.00 O ATOM 144 CG2 THR A 10 -10.091 -0.416 -9.481 1.00 1.00 C ATOM 0 H THR A 10 -7.628 0.780 -12.140 1.00 1.00 H new ATOM 0 HA THR A 10 -10.310 -0.565 -11.975 1.00 1.00 H new ATOM 0 HB THR A 10 -10.201 1.616 -10.209 1.00 1.00 H new ATOM 0 HG1 THR A 10 -7.939 0.139 -9.507 1.00 1.00 H new ATOM 0 HG21 THR A 10 -10.019 -0.100 -8.440 1.00 1.00 H new ATOM 0 HG22 THR A 10 -11.128 -0.656 -9.716 1.00 1.00 H new ATOM 0 HG23 THR A 10 -9.470 -1.298 -9.636 1.00 1.00 H new ATOM 152 N THR A 11 -9.405 2.271 -13.259 1.00 1.00 N ATOM 153 CA THR A 11 -9.815 3.437 -14.083 1.00 1.00 C ATOM 154 C THR A 11 -9.420 3.175 -15.541 1.00 1.00 C ATOM 155 O THR A 11 -10.044 3.673 -16.458 1.00 1.00 O ATOM 156 CB THR A 11 -9.111 4.648 -13.469 1.00 1.00 C ATOM 157 OG1 THR A 11 -9.318 5.735 -14.354 1.00 1.00 O ATOM 158 CG2 THR A 11 -7.591 4.482 -13.359 1.00 1.00 C ATOM 0 H THR A 11 -8.396 2.151 -13.172 1.00 1.00 H new ATOM 0 HA THR A 11 -10.890 3.614 -14.089 1.00 1.00 H new ATOM 0 HB THR A 11 -9.516 4.788 -12.467 1.00 1.00 H new ATOM 0 HG1 THR A 11 -8.882 6.536 -13.996 1.00 1.00 H new ATOM 0 HG21 THR A 11 -7.158 5.379 -12.915 1.00 1.00 H new ATOM 0 HG22 THR A 11 -7.364 3.620 -12.731 1.00 1.00 H new ATOM 0 HG23 THR A 11 -7.169 4.329 -14.352 1.00 1.00 H new ATOM 166 N GLY A 12 -8.373 2.414 -15.686 1.00 1.00 N ATOM 167 CA GLY A 12 -7.873 2.053 -17.035 1.00 1.00 C ATOM 168 C GLY A 12 -6.438 1.564 -16.946 1.00 1.00 C ATOM 169 O GLY A 12 -6.180 0.440 -16.569 1.00 1.00 O ATOM 0 H GLY A 12 -7.836 2.022 -14.913 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -8.503 1.277 -17.469 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -7.930 2.918 -17.696 1.00 1.00 H new ATOM 173 N LEU A 13 -5.563 2.451 -17.300 1.00 1.00 N ATOM 174 CA LEU A 13 -4.094 2.193 -17.300 1.00 1.00 C ATOM 175 C LEU A 13 -3.430 3.581 -17.357 1.00 1.00 C ATOM 176 O LEU A 13 -2.798 3.947 -18.332 1.00 1.00 O ATOM 177 CB LEU A 13 -3.747 1.326 -18.540 1.00 1.00 C ATOM 178 CG LEU A 13 -3.592 -0.158 -18.110 1.00 1.00 C ATOM 179 CD1 LEU A 13 -4.282 -1.064 -19.144 1.00 1.00 C ATOM 180 CD2 LEU A 13 -2.094 -0.515 -18.008 1.00 1.00 C ATOM 0 H LEU A 13 -5.814 3.391 -17.605 1.00 1.00 H new ATOM 0 HA LEU A 13 -3.747 1.650 -16.421 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -4.531 1.418 -19.291 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -2.824 1.681 -18.998 1.00 1.00 H new ATOM 0 HG LEU A 13 -4.058 -0.307 -17.136 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -4.174 -2.106 -18.844 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -5.341 -0.810 -19.201 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -3.821 -0.918 -20.121 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -1.988 -1.557 -17.706 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -1.618 -0.368 -18.978 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -1.616 0.127 -17.268 1.00 1.00 H new ATOM 192 N PRO A 14 -3.607 4.339 -16.304 1.00 1.00 N ATOM 193 CA PRO A 14 -2.943 5.656 -16.102 1.00 1.00 C ATOM 194 C PRO A 14 -3.278 6.623 -17.251 1.00 1.00 C ATOM 195 O PRO A 14 -4.205 7.396 -17.135 1.00 1.00 O ATOM 196 CB PRO A 14 -3.430 6.199 -14.749 1.00 1.00 C ATOM 197 CG PRO A 14 -3.940 4.948 -14.016 1.00 1.00 C ATOM 198 CD PRO A 14 -4.489 4.058 -15.130 1.00 1.00 C ATOM 0 HA PRO A 14 -1.858 5.549 -16.100 1.00 1.00 H new ATOM 0 HB2 PRO A 14 -2.624 6.685 -14.199 1.00 1.00 H new ATOM 0 HB3 PRO A 14 -4.220 6.939 -14.876 1.00 1.00 H new ATOM 0 HG2 PRO A 14 -3.138 4.452 -13.469 1.00 1.00 H new ATOM 0 HG3 PRO A 14 -4.713 5.199 -13.290 1.00 1.00 H new ATOM 0 HD2 PRO A 14 -4.454 3.005 -14.850 1.00 1.00 H new ATOM 0 HD3 PRO A 14 -5.530 4.295 -15.350 1.00 1.00 H new ATOM 206 N ALA A 15 -2.532 6.563 -18.323 1.00 1.00 N ATOM 207 CA ALA A 15 -2.788 7.469 -19.490 1.00 1.00 C ATOM 208 C ALA A 15 -3.533 6.790 -20.651 1.00 1.00 C ATOM 209 O ALA A 15 -4.042 7.472 -21.518 1.00 1.00 O ATOM 210 CB ALA A 15 -1.444 8.008 -20.000 1.00 1.00 C ATOM 0 H ALA A 15 -1.749 5.921 -18.444 1.00 1.00 H new ATOM 0 HA ALA A 15 -3.436 8.270 -19.134 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -1.616 8.669 -20.850 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -0.948 8.563 -19.203 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -0.812 7.176 -20.310 1.00 1.00 H new ATOM 216 N LEU A 16 -3.596 5.484 -20.662 1.00 1.00 N ATOM 217 CA LEU A 16 -4.309 4.770 -21.780 1.00 1.00 C ATOM 218 C LEU A 16 -5.688 5.330 -22.150 1.00 1.00 C ATOM 219 O LEU A 16 -6.033 5.469 -23.314 1.00 1.00 O ATOM 220 CB LEU A 16 -4.438 3.303 -21.382 1.00 1.00 C ATOM 221 CG LEU A 16 -3.181 2.510 -21.832 1.00 1.00 C ATOM 222 CD1 LEU A 16 -3.201 2.279 -23.373 1.00 1.00 C ATOM 223 CD2 LEU A 16 -1.859 3.204 -21.425 1.00 1.00 C ATOM 0 H LEU A 16 -3.188 4.877 -19.951 1.00 1.00 H new ATOM 0 HA LEU A 16 -3.708 4.914 -22.678 1.00 1.00 H new ATOM 0 HB2 LEU A 16 -4.560 3.222 -20.302 1.00 1.00 H new ATOM 0 HB3 LEU A 16 -5.330 2.873 -21.837 1.00 1.00 H new ATOM 0 HG LEU A 16 -3.219 1.551 -21.316 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -2.312 1.722 -23.669 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -4.092 1.712 -23.644 1.00 1.00 H new ATOM 0 HD13 LEU A 16 -3.213 3.241 -23.885 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -1.014 2.605 -21.765 1.00 1.00 H new ATOM 0 HD22 LEU A 16 -1.811 4.192 -21.882 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -1.819 3.304 -20.340 1.00 1.00 H new ATOM 235 N ILE A 17 -6.439 5.645 -21.128 1.00 1.00 N ATOM 236 CA ILE A 17 -7.813 6.202 -21.317 1.00 1.00 C ATOM 237 C ILE A 17 -7.710 7.548 -22.047 1.00 1.00 C ATOM 238 O ILE A 17 -8.634 8.016 -22.677 1.00 1.00 O ATOM 239 CB ILE A 17 -8.507 6.388 -19.914 1.00 1.00 C ATOM 240 CG1 ILE A 17 -7.549 6.237 -18.696 1.00 1.00 C ATOM 241 CG2 ILE A 17 -9.595 5.328 -19.754 1.00 1.00 C ATOM 242 CD1 ILE A 17 -6.501 7.358 -18.723 1.00 1.00 C ATOM 0 H ILE A 17 -6.155 5.538 -20.154 1.00 1.00 H new ATOM 0 HA ILE A 17 -8.415 5.516 -21.913 1.00 1.00 H new ATOM 0 HB ILE A 17 -8.892 7.408 -19.911 1.00 1.00 H new ATOM 0 HG12 ILE A 17 -8.117 6.279 -17.767 1.00 1.00 H new ATOM 0 HG13 ILE A 17 -7.057 5.265 -18.726 1.00 1.00 H new ATOM 0 HG21 ILE A 17 -10.081 5.449 -18.786 1.00 1.00 H new ATOM 0 HG22 ILE A 17 -10.334 5.442 -20.548 1.00 1.00 H new ATOM 0 HG23 ILE A 17 -9.148 4.336 -19.814 1.00 1.00 H new ATOM 0 HD11 ILE A 17 -5.831 7.251 -17.870 1.00 1.00 H new ATOM 0 HD12 ILE A 17 -5.925 7.296 -19.646 1.00 1.00 H new ATOM 0 HD13 ILE A 17 -7.001 8.325 -18.672 1.00 1.00 H new ATOM 254 N SER A 18 -6.569 8.155 -21.934 1.00 1.00 N ATOM 255 CA SER A 18 -6.308 9.467 -22.593 1.00 1.00 C ATOM 256 C SER A 18 -5.478 9.234 -23.869 1.00 1.00 C ATOM 257 O SER A 18 -5.118 10.164 -24.562 1.00 1.00 O ATOM 258 CB SER A 18 -5.567 10.336 -21.581 1.00 1.00 C ATOM 259 OG SER A 18 -6.485 10.412 -20.492 1.00 1.00 O ATOM 0 H SER A 18 -5.782 7.790 -21.398 1.00 1.00 H new ATOM 0 HA SER A 18 -7.229 9.967 -22.893 1.00 1.00 H new ATOM 0 HB2 SER A 18 -4.620 9.888 -21.280 1.00 1.00 H new ATOM 0 HB3 SER A 18 -5.338 11.322 -21.986 1.00 1.00 H new ATOM 0 HG SER A 18 -6.098 10.957 -19.775 1.00 1.00 H new ATOM 265 N TRP A 19 -5.201 7.983 -24.128 1.00 1.00 N ATOM 266 CA TRP A 19 -4.403 7.541 -25.319 1.00 1.00 C ATOM 267 C TRP A 19 -5.314 6.985 -26.429 1.00 1.00 C ATOM 268 O TRP A 19 -5.507 7.611 -27.455 1.00 1.00 O ATOM 269 CB TRP A 19 -3.360 6.452 -24.824 1.00 1.00 C ATOM 270 CG TRP A 19 -1.969 6.463 -25.522 1.00 1.00 C ATOM 271 CD1 TRP A 19 -0.738 6.505 -24.889 1.00 1.00 C ATOM 272 CD2 TRP A 19 -1.659 6.403 -26.867 1.00 1.00 C ATOM 273 NE1 TRP A 19 0.272 6.471 -25.728 1.00 1.00 N ATOM 274 CE2 TRP A 19 -0.257 6.412 -26.922 1.00 1.00 C ATOM 275 CE3 TRP A 19 -2.385 6.339 -28.056 1.00 1.00 C ATOM 276 CZ2 TRP A 19 0.403 6.357 -28.145 1.00 1.00 C ATOM 277 CZ3 TRP A 19 -1.723 6.283 -29.281 1.00 1.00 C ATOM 278 CH2 TRP A 19 -0.331 6.293 -29.325 1.00 1.00 C ATOM 0 H TRP A 19 -5.509 7.212 -23.536 1.00 1.00 H new ATOM 0 HA TRP A 19 -3.876 8.391 -25.754 1.00 1.00 H new ATOM 0 HB2 TRP A 19 -3.207 6.587 -23.753 1.00 1.00 H new ATOM 0 HB3 TRP A 19 -3.804 5.466 -24.961 1.00 1.00 H new ATOM 0 HD1 TRP A 19 -0.621 6.560 -23.817 1.00 1.00 H new ATOM 0 HE1 TRP A 19 1.265 6.487 -25.496 1.00 1.00 H new ATOM 0 HE3 TRP A 19 -3.465 6.333 -28.027 1.00 1.00 H new ATOM 0 HZ2 TRP A 19 1.482 6.364 -28.179 1.00 1.00 H new ATOM 0 HZ3 TRP A 19 -2.291 6.232 -30.198 1.00 1.00 H new ATOM 0 HH2 TRP A 19 0.179 6.251 -30.276 1.00 1.00 H new ATOM 289 N ILE A 20 -5.875 5.825 -26.190 1.00 1.00 N ATOM 290 CA ILE A 20 -6.753 5.232 -27.236 1.00 1.00 C ATOM 291 C ILE A 20 -8.174 5.752 -27.163 1.00 1.00 C ATOM 292 O ILE A 20 -8.815 5.816 -28.187 1.00 1.00 O ATOM 293 CB ILE A 20 -6.715 3.667 -27.083 1.00 1.00 C ATOM 294 CG1 ILE A 20 -6.072 3.021 -28.346 1.00 1.00 C ATOM 295 CG2 ILE A 20 -8.132 3.104 -26.937 1.00 1.00 C ATOM 296 CD1 ILE A 20 -4.545 3.191 -28.290 1.00 1.00 C ATOM 0 H ILE A 20 -5.765 5.277 -25.337 1.00 1.00 H new ATOM 0 HA ILE A 20 -6.378 5.525 -28.217 1.00 1.00 H new ATOM 0 HB ILE A 20 -6.128 3.434 -26.194 1.00 1.00 H new ATOM 0 HG12 ILE A 20 -6.329 1.963 -28.397 1.00 1.00 H new ATOM 0 HG13 ILE A 20 -6.468 3.489 -29.248 1.00 1.00 H new ATOM 0 HG21 ILE A 20 -8.084 2.020 -26.832 1.00 1.00 H new ATOM 0 HG22 ILE A 20 -8.605 3.533 -26.054 1.00 1.00 H new ATOM 0 HG23 ILE A 20 -8.717 3.358 -27.821 1.00 1.00 H new ATOM 0 HD11 ILE A 20 -4.096 2.739 -29.174 1.00 1.00 H new ATOM 0 HD12 ILE A 20 -4.298 4.252 -28.260 1.00 1.00 H new ATOM 0 HD13 ILE A 20 -4.157 2.703 -27.396 1.00 1.00 H new ATOM 308 N LYS A 21 -8.660 6.109 -26.005 1.00 1.00 N ATOM 309 CA LYS A 21 -10.065 6.611 -25.991 1.00 1.00 C ATOM 310 C LYS A 21 -10.039 8.067 -26.437 1.00 1.00 C ATOM 311 O LYS A 21 -11.008 8.549 -26.992 1.00 1.00 O ATOM 312 CB LYS A 21 -10.638 6.473 -24.572 1.00 1.00 C ATOM 313 CG LYS A 21 -11.098 5.006 -24.360 1.00 1.00 C ATOM 314 CD LYS A 21 -12.229 4.967 -23.293 1.00 1.00 C ATOM 315 CE LYS A 21 -13.591 5.274 -23.963 1.00 1.00 C ATOM 316 NZ LYS A 21 -14.652 5.505 -22.928 1.00 1.00 N ATOM 0 H LYS A 21 -8.175 6.079 -25.108 1.00 1.00 H new ATOM 0 HA LYS A 21 -10.700 6.036 -26.665 1.00 1.00 H new ATOM 0 HB2 LYS A 21 -9.884 6.743 -23.832 1.00 1.00 H new ATOM 0 HB3 LYS A 21 -11.477 7.155 -24.436 1.00 1.00 H new ATOM 0 HG2 LYS A 21 -11.456 4.586 -25.300 1.00 1.00 H new ATOM 0 HG3 LYS A 21 -10.257 4.393 -24.037 1.00 1.00 H new ATOM 0 HD2 LYS A 21 -12.260 3.987 -22.818 1.00 1.00 H new ATOM 0 HD3 LYS A 21 -12.027 5.696 -22.508 1.00 1.00 H new ATOM 0 HE2 LYS A 21 -13.499 6.154 -24.599 1.00 1.00 H new ATOM 0 HE3 LYS A 21 -13.880 4.444 -24.608 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 -15.557 5.709 -23.398 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 -14.752 4.654 -22.338 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 -14.383 6.312 -22.329 1.00 1.00 H new ATOM 330 N ARG A 22 -8.926 8.716 -26.200 1.00 1.00 N ATOM 331 CA ARG A 22 -8.825 10.145 -26.611 1.00 1.00 C ATOM 332 C ARG A 22 -8.716 10.145 -28.143 1.00 1.00 C ATOM 333 O ARG A 22 -9.159 11.068 -28.797 1.00 1.00 O ATOM 334 CB ARG A 22 -7.570 10.756 -25.939 1.00 1.00 C ATOM 335 CG ARG A 22 -7.495 12.302 -26.229 1.00 1.00 C ATOM 336 CD ARG A 22 -7.692 13.139 -24.923 1.00 1.00 C ATOM 337 NE ARG A 22 -6.340 13.550 -24.420 1.00 1.00 N ATOM 338 CZ ARG A 22 -6.077 14.795 -24.133 1.00 1.00 C ATOM 339 NH1 ARG A 22 -5.846 15.592 -25.129 1.00 1.00 N ATOM 340 NH2 ARG A 22 -6.059 15.164 -22.887 1.00 1.00 N ATOM 0 H ARG A 22 -8.099 8.325 -25.748 1.00 1.00 H new ATOM 0 HA ARG A 22 -9.685 10.742 -26.307 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -7.603 10.582 -24.864 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -6.672 10.264 -26.314 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -6.530 12.543 -26.675 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -8.260 12.575 -26.956 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -8.306 14.017 -25.124 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -8.215 12.550 -24.169 1.00 1.00 H new ATOM 0 HE ARG A 22 -5.614 12.844 -24.300 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -5.875 15.236 -26.084 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -5.635 16.575 -24.957 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -6.249 14.484 -22.151 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -5.855 16.134 -22.645 1.00 1.00 H new ATOM 354 N LYS A 23 -8.134 9.101 -28.678 1.00 1.00 N ATOM 355 CA LYS A 23 -7.994 9.029 -30.163 1.00 1.00 C ATOM 356 C LYS A 23 -9.237 8.328 -30.739 1.00 1.00 C ATOM 357 O LYS A 23 -9.666 8.660 -31.823 1.00 1.00 O ATOM 358 CB LYS A 23 -6.660 8.255 -30.500 1.00 1.00 C ATOM 359 CG LYS A 23 -6.900 6.764 -30.872 1.00 1.00 C ATOM 360 CD LYS A 23 -5.552 6.012 -31.054 1.00 1.00 C ATOM 361 CE LYS A 23 -5.700 5.021 -32.228 1.00 1.00 C ATOM 362 NZ LYS A 23 -5.527 5.750 -33.529 1.00 1.00 N ATOM 0 H LYS A 23 -7.756 8.308 -28.160 1.00 1.00 H new ATOM 0 HA LYS A 23 -7.932 10.020 -30.612 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -6.156 8.754 -31.328 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -5.990 8.306 -29.642 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -7.488 6.281 -30.092 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -7.481 6.704 -31.792 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -4.747 6.720 -31.254 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -5.288 5.480 -30.140 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -4.957 4.228 -32.143 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -6.680 4.545 -32.194 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.627 5.080 -34.318 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -6.251 6.492 -33.610 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -4.582 6.184 -33.561 1.00 1.00 H new ATOM 376 N ARG A 24 -9.808 7.382 -30.032 1.00 1.00 N ATOM 377 CA ARG A 24 -11.024 6.682 -30.568 1.00 1.00 C ATOM 378 C ARG A 24 -12.197 7.638 -30.805 1.00 1.00 C ATOM 379 O ARG A 24 -13.195 7.216 -31.353 1.00 1.00 O ATOM 380 CB ARG A 24 -11.483 5.587 -29.586 1.00 1.00 C ATOM 381 CG ARG A 24 -10.641 4.294 -29.782 1.00 1.00 C ATOM 382 CD ARG A 24 -11.223 3.354 -30.871 1.00 1.00 C ATOM 383 NE ARG A 24 -12.721 3.411 -30.848 1.00 1.00 N ATOM 384 CZ ARG A 24 -13.392 2.390 -30.410 1.00 1.00 C ATOM 385 NH1 ARG A 24 -13.418 2.226 -29.124 1.00 1.00 N ATOM 386 NH2 ARG A 24 -13.976 1.621 -31.271 1.00 1.00 N ATOM 0 H ARG A 24 -9.491 7.065 -29.116 1.00 1.00 H new ATOM 0 HA ARG A 24 -10.734 6.249 -31.525 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -11.381 5.943 -28.561 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -12.539 5.368 -29.744 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -9.621 4.568 -30.053 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -10.586 3.755 -28.836 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -10.854 3.649 -31.853 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -10.887 2.332 -30.699 1.00 1.00 H new ATOM 0 HE ARG A 24 -13.209 4.245 -31.174 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -12.927 2.882 -28.516 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -13.929 1.441 -28.720 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -13.903 1.824 -32.268 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -14.510 0.812 -30.953 1.00 1.00 H new ATOM 400 N GLN A 25 -12.054 8.870 -30.384 1.00 1.00 N ATOM 401 CA GLN A 25 -13.154 9.866 -30.586 1.00 1.00 C ATOM 402 C GLN A 25 -12.783 10.733 -31.811 1.00 1.00 C ATOM 403 O GLN A 25 -13.597 11.491 -32.288 1.00 1.00 O ATOM 404 CB GLN A 25 -13.303 10.767 -29.300 1.00 1.00 C ATOM 405 CG GLN A 25 -14.367 10.164 -28.310 1.00 1.00 C ATOM 406 CD GLN A 25 -15.032 11.262 -27.445 1.00 1.00 C ATOM 407 OE1 GLN A 25 -16.231 11.454 -27.444 1.00 1.00 O ATOM 408 NE2 GLN A 25 -14.301 12.017 -26.682 1.00 1.00 N ATOM 0 H GLN A 25 -11.226 9.230 -29.910 1.00 1.00 H new ATOM 0 HA GLN A 25 -14.105 9.361 -30.757 1.00 1.00 H new ATOM 0 HB2 GLN A 25 -12.340 10.851 -28.797 1.00 1.00 H new ATOM 0 HB3 GLN A 25 -13.601 11.775 -29.590 1.00 1.00 H new ATOM 0 HG2 GLN A 25 -15.132 9.634 -28.877 1.00 1.00 H new ATOM 0 HG3 GLN A 25 -13.886 9.431 -27.662 1.00 1.00 H new ATOM 0 HE21 GLN A 25 -13.290 11.887 -26.655 1.00 1.00 H new ATOM 0 HE22 GLN A 25 -14.738 12.740 -26.110 1.00 1.00 H new ATOM 417 N GLN A 26 -11.571 10.598 -32.292 1.00 1.00 N ATOM 418 CA GLN A 26 -11.095 11.378 -33.473 1.00 1.00 C ATOM 419 C GLN A 26 -10.696 10.371 -34.567 1.00 1.00 C ATOM 420 O GLN A 26 -9.627 9.798 -34.568 1.00 1.00 O ATOM 421 CB GLN A 26 -9.882 12.233 -33.044 1.00 1.00 C ATOM 422 CG GLN A 26 -9.431 13.138 -34.217 1.00 1.00 C ATOM 423 CD GLN A 26 -8.621 14.333 -33.699 1.00 1.00 C ATOM 424 OE1 GLN A 26 -8.775 14.796 -32.589 1.00 1.00 O ATOM 425 NE2 GLN A 26 -7.735 14.884 -34.472 1.00 1.00 N ATOM 0 H GLN A 26 -10.875 9.962 -31.903 1.00 1.00 H new ATOM 0 HA GLN A 26 -11.870 12.043 -33.855 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -10.145 12.845 -32.182 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -9.061 11.586 -32.737 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -8.828 12.560 -34.918 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -10.304 13.494 -34.765 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -7.581 14.519 -35.412 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -7.193 15.682 -34.139 1.00 1.00 H new HETATM 434 N NH2 A 27 -11.529 10.114 -35.528 1.00 1.00 N TER 437 NH2 A 27