USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 228 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 7 LYS NZ :NH3+ -144:sc= -1.87! (180deg=-3.33!) USER MOD Set 1.2: A 10 THR OG1 : rot 47:sc= 0.271 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= -0.588 K(o=-0.59,f=-3.7!) USER MOD Single : A 26 GLN : amide:sc= 1.19 K(o=1.2,f=-0.033) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 3.436 -0.207 -5.219 1.00 1.00 N ATOM 11 CA ILE A 2 2.314 -0.068 -6.214 1.00 1.00 C ATOM 12 C ILE A 2 0.948 0.215 -5.552 1.00 1.00 C ATOM 13 O ILE A 2 -0.031 0.451 -6.232 1.00 1.00 O ATOM 14 CB ILE A 2 2.258 -1.383 -7.048 1.00 1.00 C ATOM 15 CG1 ILE A 2 2.537 -2.660 -6.185 1.00 1.00 C ATOM 16 CG2 ILE A 2 3.340 -1.303 -8.152 1.00 1.00 C ATOM 17 CD1 ILE A 2 1.555 -2.791 -4.996 1.00 1.00 C ATOM 0 HA ILE A 2 2.515 0.795 -6.849 1.00 1.00 H new ATOM 0 HB ILE A 2 1.252 -1.471 -7.459 1.00 1.00 H new ATOM 0 HG12 ILE A 2 2.461 -3.546 -6.816 1.00 1.00 H new ATOM 0 HG13 ILE A 2 3.559 -2.625 -5.807 1.00 1.00 H new ATOM 0 HG21 ILE A 2 3.319 -2.215 -8.749 1.00 1.00 H new ATOM 0 HG22 ILE A 2 3.142 -0.444 -8.794 1.00 1.00 H new ATOM 0 HG23 ILE A 2 4.322 -1.194 -7.692 1.00 1.00 H new ATOM 0 HD11 ILE A 2 1.789 -3.692 -4.428 1.00 1.00 H new ATOM 0 HD12 ILE A 2 1.649 -1.919 -4.349 1.00 1.00 H new ATOM 0 HD13 ILE A 2 0.534 -2.855 -5.373 1.00 1.00 H new ATOM 29 N GLY A 3 0.964 0.173 -4.244 1.00 1.00 N ATOM 30 CA GLY A 3 -0.222 0.410 -3.350 1.00 1.00 C ATOM 31 C GLY A 3 -1.483 0.995 -3.983 1.00 1.00 C ATOM 32 O GLY A 3 -2.529 0.379 -3.968 1.00 1.00 O ATOM 0 H GLY A 3 1.815 -0.031 -3.720 1.00 1.00 H new ATOM 0 HA2 GLY A 3 -0.489 -0.540 -2.888 1.00 1.00 H new ATOM 0 HA3 GLY A 3 0.091 1.078 -2.547 1.00 1.00 H new ATOM 36 N ALA A 4 -1.346 2.176 -4.525 1.00 1.00 N ATOM 37 CA ALA A 4 -2.515 2.848 -5.170 1.00 1.00 C ATOM 38 C ALA A 4 -2.508 2.516 -6.656 1.00 1.00 C ATOM 39 O ALA A 4 -3.540 2.218 -7.219 1.00 1.00 O ATOM 40 CB ALA A 4 -2.398 4.366 -4.961 1.00 1.00 C ATOM 0 H ALA A 4 -0.475 2.706 -4.550 1.00 1.00 H new ATOM 0 HA ALA A 4 -3.449 2.501 -4.728 1.00 1.00 H new ATOM 0 HB1 ALA A 4 -3.247 4.864 -5.429 1.00 1.00 H new ATOM 0 HB2 ALA A 4 -2.391 4.587 -3.894 1.00 1.00 H new ATOM 0 HB3 ALA A 4 -1.473 4.725 -5.412 1.00 1.00 H new ATOM 46 N VAL A 5 -1.337 2.587 -7.233 1.00 1.00 N ATOM 47 CA VAL A 5 -1.127 2.292 -8.684 1.00 1.00 C ATOM 48 C VAL A 5 -2.069 1.149 -9.116 1.00 1.00 C ATOM 49 O VAL A 5 -2.858 1.295 -10.031 1.00 1.00 O ATOM 50 CB VAL A 5 0.383 1.905 -8.894 1.00 1.00 C ATOM 51 CG1 VAL A 5 0.763 2.007 -10.389 1.00 1.00 C ATOM 52 CG2 VAL A 5 1.314 2.869 -8.101 1.00 1.00 C ATOM 0 H VAL A 5 -0.484 2.848 -6.738 1.00 1.00 H new ATOM 0 HA VAL A 5 -1.358 3.163 -9.298 1.00 1.00 H new ATOM 0 HB VAL A 5 0.511 0.883 -8.538 1.00 1.00 H new ATOM 0 HG11 VAL A 5 1.811 1.736 -10.517 1.00 1.00 H new ATOM 0 HG12 VAL A 5 0.139 1.328 -10.970 1.00 1.00 H new ATOM 0 HG13 VAL A 5 0.607 3.029 -10.735 1.00 1.00 H new ATOM 0 HG21 VAL A 5 2.354 2.583 -8.260 1.00 1.00 H new ATOM 0 HG22 VAL A 5 1.161 3.891 -8.449 1.00 1.00 H new ATOM 0 HG23 VAL A 5 1.080 2.809 -7.038 1.00 1.00 H new ATOM 62 N LEU A 6 -1.963 0.044 -8.424 1.00 1.00 N ATOM 63 CA LEU A 6 -2.825 -1.144 -8.753 1.00 1.00 C ATOM 64 C LEU A 6 -4.320 -0.821 -8.894 1.00 1.00 C ATOM 65 O LEU A 6 -5.007 -1.342 -9.755 1.00 1.00 O ATOM 66 CB LEU A 6 -2.682 -2.221 -7.658 1.00 1.00 C ATOM 67 CG LEU A 6 -1.213 -2.663 -7.453 1.00 1.00 C ATOM 68 CD1 LEU A 6 -1.215 -3.917 -6.559 1.00 1.00 C ATOM 69 CD2 LEU A 6 -0.540 -3.021 -8.801 1.00 1.00 C ATOM 0 H LEU A 6 -1.319 -0.092 -7.645 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.469 -1.494 -9.722 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -3.077 -1.834 -6.718 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -3.286 -3.089 -7.924 1.00 1.00 H new ATOM 0 HG LEU A 6 -0.657 -1.844 -6.998 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -0.190 -4.251 -6.398 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -1.674 -3.679 -5.599 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -1.782 -4.710 -7.046 1.00 1.00 H new ATOM 0 HD21 LEU A 6 0.491 -3.327 -8.623 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -1.085 -3.838 -9.274 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -0.552 -2.150 -9.456 1.00 1.00 H new ATOM 81 N LYS A 7 -4.791 0.046 -8.043 1.00 1.00 N ATOM 82 CA LYS A 7 -6.234 0.406 -8.106 1.00 1.00 C ATOM 83 C LYS A 7 -6.567 1.187 -9.372 1.00 1.00 C ATOM 84 O LYS A 7 -7.635 1.008 -9.921 1.00 1.00 O ATOM 85 CB LYS A 7 -6.607 1.245 -6.854 1.00 1.00 C ATOM 86 CG LYS A 7 -7.079 0.306 -5.707 1.00 1.00 C ATOM 87 CD LYS A 7 -8.494 -0.295 -6.023 1.00 1.00 C ATOM 88 CE LYS A 7 -8.407 -1.834 -6.265 1.00 1.00 C ATOM 89 NZ LYS A 7 -9.320 -2.240 -7.375 1.00 1.00 N ATOM 0 H LYS A 7 -4.249 0.515 -7.317 1.00 1.00 H new ATOM 0 HA LYS A 7 -6.815 -0.516 -8.127 1.00 1.00 H new ATOM 0 HB2 LYS A 7 -5.746 1.828 -6.527 1.00 1.00 H new ATOM 0 HB3 LYS A 7 -7.396 1.954 -7.103 1.00 1.00 H new ATOM 0 HG2 LYS A 7 -6.359 -0.501 -5.572 1.00 1.00 H new ATOM 0 HG3 LYS A 7 -7.116 0.861 -4.769 1.00 1.00 H new ATOM 0 HD2 LYS A 7 -9.173 -0.091 -5.195 1.00 1.00 H new ATOM 0 HD3 LYS A 7 -8.911 0.192 -6.904 1.00 1.00 H new ATOM 0 HE2 LYS A 7 -7.382 -2.113 -6.509 1.00 1.00 H new ATOM 0 HE3 LYS A 7 -8.674 -2.367 -5.353 1.00 1.00 H new ATOM 0 HZ1 LYS A 7 -9.729 -3.173 -7.164 1.00 1.00 H new ATOM 0 HZ2 LYS A 7 -10.084 -1.540 -7.470 1.00 1.00 H new ATOM 0 HZ3 LYS A 7 -8.784 -2.290 -8.265 1.00 1.00 H new ATOM 103 N VAL A 8 -5.668 2.019 -9.824 1.00 1.00 N ATOM 104 CA VAL A 8 -5.957 2.811 -11.065 1.00 1.00 C ATOM 105 C VAL A 8 -6.185 1.832 -12.251 1.00 1.00 C ATOM 106 O VAL A 8 -6.966 2.075 -13.160 1.00 1.00 O ATOM 107 CB VAL A 8 -4.747 3.772 -11.302 1.00 1.00 C ATOM 108 CG1 VAL A 8 -5.278 5.024 -12.032 1.00 1.00 C ATOM 109 CG2 VAL A 8 -4.141 4.268 -9.949 1.00 1.00 C ATOM 0 H VAL A 8 -4.757 2.187 -9.398 1.00 1.00 H new ATOM 0 HA VAL A 8 -6.862 3.410 -10.969 1.00 1.00 H new ATOM 0 HB VAL A 8 -3.986 3.237 -11.869 1.00 1.00 H new ATOM 0 HG11 VAL A 8 -4.456 5.716 -12.212 1.00 1.00 H new ATOM 0 HG12 VAL A 8 -5.720 4.730 -12.984 1.00 1.00 H new ATOM 0 HG13 VAL A 8 -6.034 5.511 -11.416 1.00 1.00 H new ATOM 0 HG21 VAL A 8 -3.302 4.934 -10.149 1.00 1.00 H new ATOM 0 HG22 VAL A 8 -4.903 4.804 -9.384 1.00 1.00 H new ATOM 0 HG23 VAL A 8 -3.795 3.412 -9.370 1.00 1.00 H new ATOM 119 N LEU A 9 -5.481 0.729 -12.190 1.00 1.00 N ATOM 120 CA LEU A 9 -5.589 -0.328 -13.242 1.00 1.00 C ATOM 121 C LEU A 9 -6.931 -1.049 -13.081 1.00 1.00 C ATOM 122 O LEU A 9 -7.248 -1.931 -13.851 1.00 1.00 O ATOM 123 CB LEU A 9 -4.448 -1.372 -13.095 1.00 1.00 C ATOM 124 CG LEU A 9 -3.152 -0.769 -12.503 1.00 1.00 C ATOM 125 CD1 LEU A 9 -2.123 -1.888 -12.322 1.00 1.00 C ATOM 126 CD2 LEU A 9 -2.596 0.327 -13.432 1.00 1.00 C ATOM 0 H LEU A 9 -4.823 0.513 -11.441 1.00 1.00 H new ATOM 0 HA LEU A 9 -5.514 0.144 -14.221 1.00 1.00 H new ATOM 0 HB2 LEU A 9 -4.788 -2.187 -12.456 1.00 1.00 H new ATOM 0 HB3 LEU A 9 -4.229 -1.803 -14.072 1.00 1.00 H new ATOM 0 HG LEU A 9 -3.370 -0.313 -11.537 1.00 1.00 H new ATOM 0 HD11 LEU A 9 -1.205 -1.474 -11.905 1.00 1.00 H new ATOM 0 HD12 LEU A 9 -2.522 -2.643 -11.644 1.00 1.00 H new ATOM 0 HD13 LEU A 9 -1.909 -2.345 -13.288 1.00 1.00 H new ATOM 0 HD21 LEU A 9 -1.684 0.741 -13.001 1.00 1.00 H new ATOM 0 HD22 LEU A 9 -2.373 -0.102 -14.409 1.00 1.00 H new ATOM 0 HD23 LEU A 9 -3.336 1.119 -13.544 1.00 1.00 H new ATOM 138 N THR A 10 -7.688 -0.670 -12.082 1.00 1.00 N ATOM 139 CA THR A 10 -9.014 -1.325 -11.874 1.00 1.00 C ATOM 140 C THR A 10 -10.060 -0.388 -12.481 1.00 1.00 C ATOM 141 O THR A 10 -11.208 -0.765 -12.612 1.00 1.00 O ATOM 142 CB THR A 10 -9.359 -1.494 -10.377 1.00 1.00 C ATOM 143 OG1 THR A 10 -8.187 -1.906 -9.682 1.00 1.00 O ATOM 144 CG2 THR A 10 -10.319 -2.687 -10.173 1.00 1.00 C ATOM 0 H THR A 10 -7.448 0.057 -11.408 1.00 1.00 H new ATOM 0 HA THR A 10 -8.994 -2.315 -12.329 1.00 1.00 H new ATOM 0 HB THR A 10 -9.780 -0.550 -10.032 1.00 1.00 H new ATOM 0 HG1 THR A 10 -7.431 -1.344 -9.953 1.00 1.00 H new ATOM 0 HG21 THR A 10 -10.551 -2.790 -9.113 1.00 1.00 H new ATOM 0 HG22 THR A 10 -11.239 -2.513 -10.730 1.00 1.00 H new ATOM 0 HG23 THR A 10 -9.845 -3.601 -10.532 1.00 1.00 H new ATOM 152 N THR A 11 -9.645 0.800 -12.832 1.00 1.00 N ATOM 153 CA THR A 11 -10.606 1.766 -13.435 1.00 1.00 C ATOM 154 C THR A 11 -10.288 1.816 -14.927 1.00 1.00 C ATOM 155 O THR A 11 -11.188 1.778 -15.745 1.00 1.00 O ATOM 156 CB THR A 11 -10.419 3.149 -12.781 1.00 1.00 C ATOM 157 OG1 THR A 11 -10.302 2.873 -11.390 1.00 1.00 O ATOM 158 CG2 THR A 11 -11.698 3.997 -12.892 1.00 1.00 C ATOM 0 H THR A 11 -8.689 1.141 -12.728 1.00 1.00 H new ATOM 0 HA THR A 11 -11.642 1.466 -13.277 1.00 1.00 H new ATOM 0 HB THR A 11 -9.581 3.669 -13.244 1.00 1.00 H new ATOM 0 HG1 THR A 11 -10.177 3.712 -10.899 1.00 1.00 H new ATOM 0 HG21 THR A 11 -11.534 4.966 -12.421 1.00 1.00 H new ATOM 0 HG22 THR A 11 -11.949 4.142 -13.943 1.00 1.00 H new ATOM 0 HG23 THR A 11 -12.519 3.485 -12.390 1.00 1.00 H new ATOM 166 N GLY A 12 -9.026 1.912 -15.270 1.00 1.00 N ATOM 167 CA GLY A 12 -8.669 1.954 -16.701 1.00 1.00 C ATOM 168 C GLY A 12 -7.397 1.135 -16.842 1.00 1.00 C ATOM 169 O GLY A 12 -7.255 0.050 -16.323 1.00 1.00 O ATOM 0 H GLY A 12 -8.242 1.962 -14.619 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -9.469 1.540 -17.315 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -8.511 2.980 -17.033 1.00 1.00 H new ATOM 173 N LEU A 13 -6.503 1.734 -17.555 1.00 1.00 N ATOM 174 CA LEU A 13 -5.167 1.129 -17.841 1.00 1.00 C ATOM 175 C LEU A 13 -4.170 2.291 -18.056 1.00 1.00 C ATOM 176 O LEU A 13 -3.685 2.514 -19.151 1.00 1.00 O ATOM 177 CB LEU A 13 -5.266 0.248 -19.127 1.00 1.00 C ATOM 178 CG LEU A 13 -5.583 -1.233 -18.782 1.00 1.00 C ATOM 179 CD1 LEU A 13 -6.891 -1.662 -19.491 1.00 1.00 C ATOM 180 CD2 LEU A 13 -4.419 -2.134 -19.261 1.00 1.00 C ATOM 0 H LEU A 13 -6.639 2.655 -17.972 1.00 1.00 H new ATOM 0 HA LEU A 13 -4.833 0.497 -17.018 1.00 1.00 H new ATOM 0 HB2 LEU A 13 -6.043 0.644 -19.781 1.00 1.00 H new ATOM 0 HB3 LEU A 13 -4.327 0.301 -19.678 1.00 1.00 H new ATOM 0 HG LEU A 13 -5.704 -1.336 -17.704 1.00 1.00 H new ATOM 0 HD11 LEU A 13 -7.112 -2.701 -19.248 1.00 1.00 H new ATOM 0 HD12 LEU A 13 -7.712 -1.028 -19.155 1.00 1.00 H new ATOM 0 HD13 LEU A 13 -6.771 -1.559 -20.569 1.00 1.00 H new ATOM 0 HD21 LEU A 13 -4.640 -3.174 -19.019 1.00 1.00 H new ATOM 0 HD22 LEU A 13 -4.298 -2.030 -20.339 1.00 1.00 H new ATOM 0 HD23 LEU A 13 -3.498 -1.834 -18.762 1.00 1.00 H new ATOM 192 N PRO A 14 -3.894 3.010 -16.997 1.00 1.00 N ATOM 193 CA PRO A 14 -2.840 4.062 -16.923 1.00 1.00 C ATOM 194 C PRO A 14 -2.982 5.124 -18.019 1.00 1.00 C ATOM 195 O PRO A 14 -3.539 6.180 -17.806 1.00 1.00 O ATOM 196 CB PRO A 14 -2.938 4.694 -15.526 1.00 1.00 C ATOM 197 CG PRO A 14 -3.576 3.581 -14.712 1.00 1.00 C ATOM 198 CD PRO A 14 -4.566 2.923 -15.668 1.00 1.00 C ATOM 0 HA PRO A 14 -1.862 3.610 -17.087 1.00 1.00 H new ATOM 0 HB2 PRO A 14 -1.959 4.973 -15.136 1.00 1.00 H new ATOM 0 HB3 PRO A 14 -3.549 5.597 -15.530 1.00 1.00 H new ATOM 0 HG2 PRO A 14 -2.829 2.868 -14.362 1.00 1.00 H new ATOM 0 HG3 PRO A 14 -4.080 3.974 -13.829 1.00 1.00 H new ATOM 0 HD2 PRO A 14 -4.765 1.889 -15.388 1.00 1.00 H new ATOM 0 HD3 PRO A 14 -5.524 3.442 -15.670 1.00 1.00 H new ATOM 206 N ALA A 15 -2.466 4.820 -19.177 1.00 1.00 N ATOM 207 CA ALA A 15 -2.551 5.790 -20.311 1.00 1.00 C ATOM 208 C ALA A 15 -3.647 5.443 -21.318 1.00 1.00 C ATOM 209 O ALA A 15 -4.042 6.290 -22.094 1.00 1.00 O ATOM 210 CB ALA A 15 -1.208 5.829 -21.029 1.00 1.00 C ATOM 0 H ALA A 15 -1.989 3.944 -19.390 1.00 1.00 H new ATOM 0 HA ALA A 15 -2.804 6.762 -19.887 1.00 1.00 H new ATOM 0 HB1 ALA A 15 -1.259 6.534 -21.859 1.00 1.00 H new ATOM 0 HB2 ALA A 15 -0.432 6.145 -20.332 1.00 1.00 H new ATOM 0 HB3 ALA A 15 -0.971 4.836 -21.411 1.00 1.00 H new ATOM 216 N LEU A 16 -4.123 4.228 -21.303 1.00 1.00 N ATOM 217 CA LEU A 16 -5.195 3.822 -22.272 1.00 1.00 C ATOM 218 C LEU A 16 -6.340 4.827 -22.388 1.00 1.00 C ATOM 219 O LEU A 16 -6.760 5.172 -23.479 1.00 1.00 O ATOM 220 CB LEU A 16 -5.726 2.455 -21.835 1.00 1.00 C ATOM 221 CG LEU A 16 -4.887 1.304 -22.479 1.00 1.00 C ATOM 222 CD1 LEU A 16 -5.350 1.065 -23.937 1.00 1.00 C ATOM 223 CD2 LEU A 16 -3.360 1.582 -22.461 1.00 1.00 C ATOM 0 H LEU A 16 -3.819 3.494 -20.663 1.00 1.00 H new ATOM 0 HA LEU A 16 -4.751 3.781 -23.266 1.00 1.00 H new ATOM 0 HB2 LEU A 16 -5.688 2.375 -20.749 1.00 1.00 H new ATOM 0 HB3 LEU A 16 -6.772 2.356 -22.126 1.00 1.00 H new ATOM 0 HG LEU A 16 -5.060 0.414 -21.873 1.00 1.00 H new ATOM 0 HD11 LEU A 16 -4.761 0.262 -24.379 1.00 1.00 H new ATOM 0 HD12 LEU A 16 -6.404 0.787 -23.943 1.00 1.00 H new ATOM 0 HD13 LEU A 16 -5.212 1.978 -24.517 1.00 1.00 H new ATOM 0 HD21 LEU A 16 -2.833 0.747 -22.922 1.00 1.00 H new ATOM 0 HD22 LEU A 16 -3.150 2.495 -23.018 1.00 1.00 H new ATOM 0 HD23 LEU A 16 -3.024 1.699 -21.431 1.00 1.00 H new ATOM 235 N ILE A 17 -6.813 5.278 -21.258 1.00 1.00 N ATOM 236 CA ILE A 17 -7.929 6.259 -21.255 1.00 1.00 C ATOM 237 C ILE A 17 -7.507 7.518 -22.032 1.00 1.00 C ATOM 238 O ILE A 17 -8.316 8.246 -22.567 1.00 1.00 O ATOM 239 CB ILE A 17 -8.297 6.605 -19.765 1.00 1.00 C ATOM 240 CG1 ILE A 17 -7.180 6.302 -18.723 1.00 1.00 C ATOM 241 CG2 ILE A 17 -9.533 5.806 -19.353 1.00 1.00 C ATOM 242 CD1 ILE A 17 -5.926 7.108 -19.075 1.00 1.00 C ATOM 0 H ILE A 17 -6.472 5.007 -20.336 1.00 1.00 H new ATOM 0 HA ILE A 17 -8.808 5.839 -21.744 1.00 1.00 H new ATOM 0 HB ILE A 17 -8.461 7.683 -19.755 1.00 1.00 H new ATOM 0 HG12 ILE A 17 -7.522 6.560 -17.721 1.00 1.00 H new ATOM 0 HG13 ILE A 17 -6.951 5.236 -18.718 1.00 1.00 H new ATOM 0 HG21 ILE A 17 -9.792 6.043 -18.321 1.00 1.00 H new ATOM 0 HG22 ILE A 17 -10.367 6.065 -20.005 1.00 1.00 H new ATOM 0 HG23 ILE A 17 -9.322 4.740 -19.439 1.00 1.00 H new ATOM 0 HD11 ILE A 17 -5.142 6.898 -18.347 1.00 1.00 H new ATOM 0 HD12 ILE A 17 -5.581 6.828 -20.070 1.00 1.00 H new ATOM 0 HD13 ILE A 17 -6.161 8.172 -19.058 1.00 1.00 H new ATOM 254 N SER A 18 -6.228 7.742 -22.065 1.00 1.00 N ATOM 255 CA SER A 18 -5.641 8.909 -22.774 1.00 1.00 C ATOM 256 C SER A 18 -5.067 8.487 -24.130 1.00 1.00 C ATOM 257 O SER A 18 -4.451 9.291 -24.795 1.00 1.00 O ATOM 258 CB SER A 18 -4.546 9.490 -21.890 1.00 1.00 C ATOM 259 OG SER A 18 -5.252 9.959 -20.745 1.00 1.00 O ATOM 0 H SER A 18 -5.539 7.141 -21.612 1.00 1.00 H new ATOM 0 HA SER A 18 -6.411 9.657 -22.964 1.00 1.00 H new ATOM 0 HB2 SER A 18 -3.805 8.737 -21.623 1.00 1.00 H new ATOM 0 HB3 SER A 18 -4.013 10.298 -22.391 1.00 1.00 H new ATOM 0 HG SER A 18 -4.619 10.354 -20.110 1.00 1.00 H new ATOM 265 N TRP A 19 -5.273 7.254 -24.502 1.00 1.00 N ATOM 266 CA TRP A 19 -4.759 6.739 -25.801 1.00 1.00 C ATOM 267 C TRP A 19 -5.888 6.690 -26.824 1.00 1.00 C ATOM 268 O TRP A 19 -5.881 7.456 -27.769 1.00 1.00 O ATOM 269 CB TRP A 19 -4.156 5.320 -25.574 1.00 1.00 C ATOM 270 CG TRP A 19 -2.914 5.021 -26.454 1.00 1.00 C ATOM 271 CD1 TRP A 19 -1.721 4.501 -25.990 1.00 1.00 C ATOM 272 CD2 TRP A 19 -2.728 5.180 -27.821 1.00 1.00 C ATOM 273 NE1 TRP A 19 -0.850 4.333 -26.952 1.00 1.00 N ATOM 274 CE2 TRP A 19 -1.425 4.731 -28.052 1.00 1.00 C ATOM 275 CE3 TRP A 19 -3.470 5.641 -28.910 1.00 1.00 C ATOM 276 CZ2 TRP A 19 -0.870 4.739 -29.327 1.00 1.00 C ATOM 277 CZ3 TRP A 19 -2.919 5.656 -30.191 1.00 1.00 C ATOM 278 CH2 TRP A 19 -1.621 5.204 -30.399 1.00 1.00 C ATOM 0 H TRP A 19 -5.787 6.568 -23.948 1.00 1.00 H new ATOM 0 HA TRP A 19 -3.983 7.401 -26.186 1.00 1.00 H new ATOM 0 HB2 TRP A 19 -3.880 5.216 -24.525 1.00 1.00 H new ATOM 0 HB3 TRP A 19 -4.923 4.572 -25.778 1.00 1.00 H new ATOM 0 HD1 TRP A 19 -1.530 4.261 -24.954 1.00 1.00 H new ATOM 0 HE1 TRP A 19 0.096 3.962 -26.859 1.00 1.00 H new ATOM 0 HE3 TRP A 19 -4.481 5.990 -28.759 1.00 1.00 H new ATOM 0 HZ2 TRP A 19 0.139 4.386 -29.483 1.00 1.00 H new ATOM 0 HZ3 TRP A 19 -3.502 6.020 -31.024 1.00 1.00 H new ATOM 0 HH2 TRP A 19 -1.197 5.214 -31.392 1.00 1.00 H new ATOM 289 N ILE A 20 -6.857 5.831 -26.634 1.00 1.00 N ATOM 290 CA ILE A 20 -7.949 5.766 -27.636 1.00 1.00 C ATOM 291 C ILE A 20 -9.054 6.753 -27.313 1.00 1.00 C ATOM 292 O ILE A 20 -9.640 7.302 -28.220 1.00 1.00 O ATOM 293 CB ILE A 20 -8.451 4.284 -27.660 1.00 1.00 C ATOM 294 CG1 ILE A 20 -7.980 3.580 -28.958 1.00 1.00 C ATOM 295 CG2 ILE A 20 -9.973 4.235 -27.602 1.00 1.00 C ATOM 296 CD1 ILE A 20 -6.468 3.305 -28.870 1.00 1.00 C ATOM 0 H ILE A 20 -6.935 5.188 -25.846 1.00 1.00 H new ATOM 0 HA ILE A 20 -7.594 6.052 -28.626 1.00 1.00 H new ATOM 0 HB ILE A 20 -8.036 3.773 -26.791 1.00 1.00 H new ATOM 0 HG12 ILE A 20 -8.524 2.645 -29.096 1.00 1.00 H new ATOM 0 HG13 ILE A 20 -8.197 4.206 -29.824 1.00 1.00 H new ATOM 0 HG21 ILE A 20 -10.305 3.197 -27.620 1.00 1.00 H new ATOM 0 HG22 ILE A 20 -10.318 4.710 -26.684 1.00 1.00 H new ATOM 0 HG23 ILE A 20 -10.387 4.763 -28.461 1.00 1.00 H new ATOM 0 HD11 ILE A 20 -6.135 2.810 -29.782 1.00 1.00 H new ATOM 0 HD12 ILE A 20 -5.933 4.247 -28.752 1.00 1.00 H new ATOM 0 HD13 ILE A 20 -6.264 2.663 -28.013 1.00 1.00 H new ATOM 308 N LYS A 21 -9.338 6.987 -26.065 1.00 1.00 N ATOM 309 CA LYS A 21 -10.434 7.965 -25.798 1.00 1.00 C ATOM 310 C LYS A 21 -9.919 9.340 -26.206 1.00 1.00 C ATOM 311 O LYS A 21 -10.691 10.258 -26.368 1.00 1.00 O ATOM 312 CB LYS A 21 -10.797 7.940 -24.310 1.00 1.00 C ATOM 313 CG LYS A 21 -10.729 6.477 -23.795 1.00 1.00 C ATOM 314 CD LYS A 21 -11.731 6.284 -22.641 1.00 1.00 C ATOM 315 CE LYS A 21 -13.074 5.830 -23.242 1.00 1.00 C ATOM 316 NZ LYS A 21 -14.180 5.990 -22.245 1.00 1.00 N ATOM 0 H LYS A 21 -8.887 6.569 -25.251 1.00 1.00 H new ATOM 0 HA LYS A 21 -11.333 7.717 -26.363 1.00 1.00 H new ATOM 0 HB2 LYS A 21 -10.110 8.570 -23.745 1.00 1.00 H new ATOM 0 HB3 LYS A 21 -11.798 8.345 -24.160 1.00 1.00 H new ATOM 0 HG2 LYS A 21 -10.956 5.785 -24.606 1.00 1.00 H new ATOM 0 HG3 LYS A 21 -9.719 6.248 -23.454 1.00 1.00 H new ATOM 0 HD2 LYS A 21 -11.360 5.541 -21.935 1.00 1.00 H new ATOM 0 HD3 LYS A 21 -11.857 7.214 -22.087 1.00 1.00 H new ATOM 0 HE2 LYS A 21 -13.295 6.415 -24.135 1.00 1.00 H new ATOM 0 HE3 LYS A 21 -13.005 4.787 -23.553 1.00 1.00 H new ATOM 0 HZ1 LYS A 21 -15.077 5.679 -22.669 1.00 1.00 H new ATOM 0 HZ2 LYS A 21 -13.976 5.413 -21.404 1.00 1.00 H new ATOM 0 HZ3 LYS A 21 -14.256 6.990 -21.969 1.00 1.00 H new ATOM 330 N ARG A 22 -8.619 9.417 -26.342 1.00 1.00 N ATOM 331 CA ARG A 22 -7.936 10.673 -26.747 1.00 1.00 C ATOM 332 C ARG A 22 -7.827 10.632 -28.280 1.00 1.00 C ATOM 333 O ARG A 22 -8.466 11.383 -28.985 1.00 1.00 O ATOM 334 CB ARG A 22 -6.559 10.696 -26.061 1.00 1.00 C ATOM 335 CG ARG A 22 -5.983 12.137 -26.071 1.00 1.00 C ATOM 336 CD ARG A 22 -5.316 12.423 -24.710 1.00 1.00 C ATOM 337 NE ARG A 22 -5.267 13.904 -24.525 1.00 1.00 N ATOM 338 CZ ARG A 22 -4.133 14.490 -24.290 1.00 1.00 C ATOM 339 NH1 ARG A 22 -3.761 14.602 -23.052 1.00 1.00 N ATOM 340 NH2 ARG A 22 -3.445 14.923 -25.301 1.00 1.00 N ATOM 0 H ARG A 22 -7.987 8.632 -26.182 1.00 1.00 H new ATOM 0 HA ARG A 22 -8.470 11.577 -26.453 1.00 1.00 H new ATOM 0 HB2 ARG A 22 -6.649 10.339 -25.035 1.00 1.00 H new ATOM 0 HB3 ARG A 22 -5.876 10.019 -26.575 1.00 1.00 H new ATOM 0 HG2 ARG A 22 -5.256 12.246 -26.876 1.00 1.00 H new ATOM 0 HG3 ARG A 22 -6.778 12.859 -26.259 1.00 1.00 H new ATOM 0 HD2 ARG A 22 -5.881 11.956 -23.903 1.00 1.00 H new ATOM 0 HD3 ARG A 22 -4.311 12.001 -24.681 1.00 1.00 H new ATOM 0 HE ARG A 22 -6.124 14.454 -24.583 1.00 1.00 H new ATOM 0 HH11 ARG A 22 -4.353 14.236 -22.306 1.00 1.00 H new ATOM 0 HH12 ARG A 22 -2.876 15.056 -22.824 1.00 1.00 H new ATOM 0 HH21 ARG A 22 -3.799 14.799 -26.249 1.00 1.00 H new ATOM 0 HH22 ARG A 22 -2.550 15.388 -25.147 1.00 1.00 H new ATOM 354 N LYS A 23 -7.007 9.730 -28.754 1.00 1.00 N ATOM 355 CA LYS A 23 -6.803 9.574 -30.231 1.00 1.00 C ATOM 356 C LYS A 23 -8.171 9.533 -30.921 1.00 1.00 C ATOM 357 O LYS A 23 -8.352 10.102 -31.979 1.00 1.00 O ATOM 358 CB LYS A 23 -6.003 8.268 -30.469 1.00 1.00 C ATOM 359 CG LYS A 23 -5.685 8.062 -31.978 1.00 1.00 C ATOM 360 CD LYS A 23 -6.606 6.964 -32.574 1.00 1.00 C ATOM 361 CE LYS A 23 -6.132 5.553 -32.145 1.00 1.00 C ATOM 362 NZ LYS A 23 -6.937 4.515 -32.865 1.00 1.00 N ATOM 0 H LYS A 23 -6.464 9.087 -28.178 1.00 1.00 H new ATOM 0 HA LYS A 23 -6.243 10.411 -30.648 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -5.073 8.301 -29.901 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -6.574 7.417 -30.097 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -5.826 8.998 -32.518 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -4.640 7.777 -32.102 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -7.632 7.124 -32.242 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -6.608 7.036 -33.662 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -5.073 5.429 -32.372 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -6.244 5.432 -31.067 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -6.619 3.568 -32.577 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -7.943 4.629 -32.627 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -6.809 4.626 -33.891 1.00 1.00 H new ATOM 376 N ARG A 24 -9.106 8.856 -30.306 1.00 1.00 N ATOM 377 CA ARG A 24 -10.465 8.775 -30.907 1.00 1.00 C ATOM 378 C ARG A 24 -11.411 9.773 -30.198 1.00 1.00 C ATOM 379 O ARG A 24 -12.560 9.457 -29.947 1.00 1.00 O ATOM 380 CB ARG A 24 -10.962 7.297 -30.773 1.00 1.00 C ATOM 381 CG ARG A 24 -11.243 6.698 -32.183 1.00 1.00 C ATOM 382 CD ARG A 24 -12.493 5.816 -32.117 1.00 1.00 C ATOM 383 NE ARG A 24 -13.666 6.709 -31.846 1.00 1.00 N ATOM 384 CZ ARG A 24 -14.367 6.546 -30.762 1.00 1.00 C ATOM 385 NH1 ARG A 24 -14.992 5.418 -30.611 1.00 1.00 N ATOM 386 NH2 ARG A 24 -14.400 7.506 -29.891 1.00 1.00 N ATOM 0 H ARG A 24 -8.987 8.361 -29.422 1.00 1.00 H new ATOM 0 HA ARG A 24 -10.447 9.048 -31.962 1.00 1.00 H new ATOM 0 HB2 ARG A 24 -10.211 6.698 -30.258 1.00 1.00 H new ATOM 0 HB3 ARG A 24 -11.868 7.263 -30.168 1.00 1.00 H new ATOM 0 HG2 ARG A 24 -11.386 7.498 -32.909 1.00 1.00 H new ATOM 0 HG3 ARG A 24 -10.388 6.112 -32.519 1.00 1.00 H new ATOM 0 HD2 ARG A 24 -12.631 5.277 -33.054 1.00 1.00 H new ATOM 0 HD3 ARG A 24 -12.392 5.068 -31.331 1.00 1.00 H new ATOM 0 HE ARG A 24 -13.914 7.443 -32.510 1.00 1.00 H new ATOM 0 HH11 ARG A 24 -14.923 4.697 -31.329 1.00 1.00 H new ATOM 0 HH12 ARG A 24 -15.552 5.253 -29.774 1.00 1.00 H new ATOM 0 HH21 ARG A 24 -13.883 8.368 -30.062 1.00 1.00 H new ATOM 0 HH22 ARG A 24 -14.943 7.399 -29.034 1.00 1.00 H new ATOM 400 N GLN A 25 -10.914 10.945 -29.889 1.00 1.00 N ATOM 401 CA GLN A 25 -11.763 11.984 -29.203 1.00 1.00 C ATOM 402 C GLN A 25 -12.274 13.024 -30.205 1.00 1.00 C ATOM 403 O GLN A 25 -13.304 13.635 -30.002 1.00 1.00 O ATOM 404 CB GLN A 25 -10.930 12.720 -28.087 1.00 1.00 C ATOM 405 CG GLN A 25 -10.041 13.880 -28.640 1.00 1.00 C ATOM 406 CD GLN A 25 -9.135 14.471 -27.547 1.00 1.00 C ATOM 407 OE1 GLN A 25 -8.920 13.915 -26.489 1.00 1.00 O ATOM 408 NE2 GLN A 25 -8.569 15.619 -27.758 1.00 1.00 N ATOM 0 H GLN A 25 -9.955 11.233 -30.080 1.00 1.00 H new ATOM 0 HA GLN A 25 -12.614 11.472 -28.754 1.00 1.00 H new ATOM 0 HB2 GLN A 25 -11.614 13.121 -27.339 1.00 1.00 H new ATOM 0 HB3 GLN A 25 -10.294 11.994 -27.581 1.00 1.00 H new ATOM 0 HG2 GLN A 25 -9.427 13.509 -29.461 1.00 1.00 H new ATOM 0 HG3 GLN A 25 -10.678 14.664 -29.048 1.00 1.00 H new ATOM 0 HE21 GLN A 25 -8.729 16.113 -28.636 1.00 1.00 H new ATOM 0 HE22 GLN A 25 -7.964 16.028 -27.046 1.00 1.00 H new ATOM 417 N GLN A 26 -11.531 13.185 -31.268 1.00 1.00 N ATOM 418 CA GLN A 26 -11.911 14.183 -32.324 1.00 1.00 C ATOM 419 C GLN A 26 -12.471 13.532 -33.598 1.00 1.00 C ATOM 420 O GLN A 26 -12.722 14.173 -34.598 1.00 1.00 O ATOM 421 CB GLN A 26 -10.639 15.016 -32.644 1.00 1.00 C ATOM 422 CG GLN A 26 -11.020 16.444 -33.124 1.00 1.00 C ATOM 423 CD GLN A 26 -10.416 16.666 -34.510 1.00 1.00 C ATOM 424 OE1 GLN A 26 -9.486 17.422 -34.688 1.00 1.00 O ATOM 425 NE2 GLN A 26 -10.909 16.020 -35.524 1.00 1.00 N ATOM 0 H GLN A 26 -10.672 12.668 -31.456 1.00 1.00 H new ATOM 0 HA GLN A 26 -12.717 14.812 -31.946 1.00 1.00 H new ATOM 0 HB2 GLN A 26 -10.009 15.082 -31.757 1.00 1.00 H new ATOM 0 HB3 GLN A 26 -10.054 14.513 -33.414 1.00 1.00 H new ATOM 0 HG2 GLN A 26 -12.104 16.555 -33.161 1.00 1.00 H new ATOM 0 HG3 GLN A 26 -10.647 17.191 -32.424 1.00 1.00 H new ATOM 0 HE21 GLN A 26 -11.692 15.380 -35.389 1.00 1.00 H new ATOM 0 HE22 GLN A 26 -10.513 16.153 -36.455 1.00 1.00 H new