USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 254 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 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 30 THR OG1 : rot -170:sc= 0 USER MOD Set 2.1: A 1 GLY N :NH3+ -112:sc= 0.12 (180deg=0) USER MOD Set 2.2: A 4 SER OG : rot 140:sc= -0.156 USER MOD Single : A 5 SER OG : rot 81:sc= 1.11 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -27:sc= 0.0406 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.302 -10.139 11.719 1.00 0.00 N ATOM 2 CA GLY A 1 13.128 -10.393 10.551 1.00 0.00 C ATOM 3 C GLY A 1 12.922 -9.317 9.515 1.00 0.00 C ATOM 4 O GLY A 1 11.897 -8.653 9.548 1.00 0.00 O ATOM 0 H1 GLY A 1 12.909 -9.896 12.528 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.656 -9.348 11.522 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.749 -10.990 11.945 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.178 -10.430 10.842 1.00 0.00 H new ATOM 0 HA3 GLY A 1 12.880 -11.366 10.127 1.00 0.00 H new ATOM 8 N ILE A 2 13.881 -9.142 8.576 1.00 0.00 N ATOM 9 CA ILE A 2 13.714 -8.130 7.532 1.00 0.00 C ATOM 10 C ILE A 2 12.787 -8.712 6.492 1.00 0.00 C ATOM 11 O ILE A 2 11.789 -8.086 6.177 1.00 0.00 O ATOM 12 CB ILE A 2 15.071 -7.683 6.903 1.00 0.00 C ATOM 13 CG1 ILE A 2 15.968 -7.032 8.002 1.00 0.00 C ATOM 14 CG2 ILE A 2 14.822 -6.711 5.712 1.00 0.00 C ATOM 15 CD1 ILE A 2 17.395 -6.666 7.513 1.00 0.00 C ATOM 0 H ILE A 2 14.749 -9.675 8.527 1.00 0.00 H new ATOM 0 HA ILE A 2 13.291 -7.224 7.966 1.00 0.00 H new ATOM 0 HB ILE A 2 15.595 -8.553 6.508 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.478 -6.130 8.370 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.048 -7.718 8.845 1.00 0.00 H new ATOM 0 HG21 ILE A 2 15.777 -6.408 5.284 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.226 -7.214 4.950 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.288 -5.830 6.067 1.00 0.00 H new ATOM 0 HD11 ILE A 2 17.957 -6.219 8.333 1.00 0.00 H new ATOM 0 HD12 ILE A 2 17.905 -7.567 7.172 1.00 0.00 H new ATOM 0 HD13 ILE A 2 17.326 -5.955 6.690 1.00 0.00 H new ATOM 27 N LEU A 3 13.092 -9.909 5.943 1.00 0.00 N ATOM 28 CA LEU A 3 12.237 -10.462 4.895 1.00 0.00 C ATOM 29 C LEU A 3 10.841 -10.617 5.454 1.00 0.00 C ATOM 30 O LEU A 3 9.898 -10.258 4.768 1.00 0.00 O ATOM 31 CB LEU A 3 12.735 -11.825 4.333 1.00 0.00 C ATOM 32 CG LEU A 3 13.852 -11.687 3.250 1.00 0.00 C ATOM 33 CD1 LEU A 3 15.105 -10.924 3.762 1.00 0.00 C ATOM 34 CD2 LEU A 3 14.264 -13.094 2.734 1.00 0.00 C ATOM 0 H LEU A 3 13.894 -10.484 6.202 1.00 0.00 H new ATOM 0 HA LEU A 3 12.258 -9.768 4.055 1.00 0.00 H new ATOM 0 HB2 LEU A 3 13.112 -12.431 5.156 1.00 0.00 H new ATOM 0 HB3 LEU A 3 11.889 -12.362 3.904 1.00 0.00 H new ATOM 0 HG LEU A 3 13.432 -11.095 2.436 1.00 0.00 H new ATOM 0 HD11 LEU A 3 15.844 -10.861 2.964 1.00 0.00 H new ATOM 0 HD12 LEU A 3 14.818 -9.919 4.070 1.00 0.00 H new ATOM 0 HD13 LEU A 3 15.533 -11.456 4.612 1.00 0.00 H new ATOM 0 HD21 LEU A 3 15.043 -12.991 1.979 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.641 -13.690 3.565 1.00 0.00 H new ATOM 0 HD23 LEU A 3 13.397 -13.589 2.296 1.00 0.00 H new ATOM 46 N SER A 4 10.683 -11.139 6.692 1.00 0.00 N ATOM 47 CA SER A 4 9.341 -11.276 7.256 1.00 0.00 C ATOM 48 C SER A 4 8.614 -9.952 7.175 1.00 0.00 C ATOM 49 O SER A 4 7.469 -9.924 6.753 1.00 0.00 O ATOM 50 CB SER A 4 9.375 -11.717 8.741 1.00 0.00 C ATOM 51 OG SER A 4 10.062 -10.718 9.512 1.00 0.00 O ATOM 0 H SER A 4 11.443 -11.459 7.292 1.00 0.00 H new ATOM 0 HA SER A 4 8.827 -12.042 6.675 1.00 0.00 H new ATOM 0 HB2 SER A 4 8.361 -11.851 9.117 1.00 0.00 H new ATOM 0 HB3 SER A 4 9.879 -12.679 8.836 1.00 0.00 H new ATOM 0 HG SER A 4 9.602 -10.592 10.368 1.00 0.00 H new ATOM 57 N SER A 5 9.271 -8.839 7.575 1.00 0.00 N ATOM 58 CA SER A 5 8.611 -7.537 7.520 1.00 0.00 C ATOM 59 C SER A 5 8.305 -7.140 6.094 1.00 0.00 C ATOM 60 O SER A 5 7.197 -6.697 5.831 1.00 0.00 O ATOM 61 CB SER A 5 9.487 -6.436 8.171 1.00 0.00 C ATOM 62 OG SER A 5 9.777 -6.827 9.524 1.00 0.00 O ATOM 0 H SER A 5 10.228 -8.825 7.927 1.00 0.00 H new ATOM 0 HA SER A 5 7.678 -7.630 8.076 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.411 -6.304 7.608 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.966 -5.479 8.156 1.00 0.00 H new ATOM 0 HG SER A 5 10.519 -7.468 9.528 1.00 0.00 H new ATOM 68 N PHE A 6 9.272 -7.278 5.158 1.00 0.00 N ATOM 69 CA PHE A 6 9.032 -6.834 3.786 1.00 0.00 C ATOM 70 C PHE A 6 7.909 -7.655 3.199 1.00 0.00 C ATOM 71 O PHE A 6 6.914 -7.069 2.807 1.00 0.00 O ATOM 72 CB PHE A 6 10.281 -6.888 2.858 1.00 0.00 C ATOM 73 CG PHE A 6 11.071 -5.568 2.929 1.00 0.00 C ATOM 74 CD1 PHE A 6 11.766 -5.217 4.091 1.00 0.00 C ATOM 75 CD2 PHE A 6 11.098 -4.694 1.832 1.00 0.00 C ATOM 76 CE1 PHE A 6 12.472 -4.014 4.164 1.00 0.00 C ATOM 77 CE2 PHE A 6 11.804 -3.490 1.900 1.00 0.00 C ATOM 78 CZ PHE A 6 12.494 -3.147 3.069 1.00 0.00 C ATOM 0 H PHE A 6 10.193 -7.681 5.329 1.00 0.00 H new ATOM 0 HA PHE A 6 8.766 -5.778 3.841 1.00 0.00 H new ATOM 0 HB2 PHE A 6 10.923 -7.718 3.153 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.969 -7.076 1.831 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.757 -5.883 4.941 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.569 -4.954 0.927 1.00 0.00 H new ATOM 0 HE1 PHE A 6 13.002 -3.754 5.068 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.817 -2.824 1.050 1.00 0.00 H new ATOM 0 HZ PHE A 6 13.040 -2.217 3.124 1.00 0.00 H new ATOM 88 N LYS A 7 8.015 -9.000 3.119 1.00 0.00 N ATOM 89 CA LYS A 7 6.898 -9.755 2.554 1.00 0.00 C ATOM 90 C LYS A 7 5.646 -9.414 3.328 1.00 0.00 C ATOM 91 O LYS A 7 4.593 -9.323 2.722 1.00 0.00 O ATOM 92 CB LYS A 7 7.152 -11.286 2.429 1.00 0.00 C ATOM 93 CG LYS A 7 7.135 -12.087 3.764 1.00 0.00 C ATOM 94 CD LYS A 7 5.712 -12.550 4.193 1.00 0.00 C ATOM 95 CE LYS A 7 5.698 -13.292 5.561 1.00 0.00 C ATOM 96 NZ LYS A 7 6.406 -14.594 5.536 1.00 0.00 N ATOM 0 H LYS A 7 8.818 -9.551 3.422 1.00 0.00 H new ATOM 0 HA LYS A 7 6.773 -9.449 1.515 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.397 -11.707 1.765 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.119 -11.437 1.949 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.777 -12.962 3.662 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.561 -11.469 4.555 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.056 -11.682 4.251 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.304 -13.208 3.426 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.156 -12.653 6.316 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.664 -13.456 5.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.358 -15.033 6.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.956 -15.220 4.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.401 -14.443 5.275 1.00 0.00 H new ATOM 110 N GLY A 8 5.721 -9.197 4.660 1.00 0.00 N ATOM 111 CA GLY A 8 4.517 -8.836 5.403 1.00 0.00 C ATOM 112 C GLY A 8 3.864 -7.593 4.843 1.00 0.00 C ATOM 113 O GLY A 8 2.646 -7.567 4.759 1.00 0.00 O ATOM 0 H GLY A 8 6.573 -9.265 5.216 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.809 -9.664 5.372 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.771 -8.673 6.450 1.00 0.00 H new ATOM 117 N VAL A 9 4.659 -6.558 4.481 1.00 0.00 N ATOM 118 CA VAL A 9 4.097 -5.278 4.038 1.00 0.00 C ATOM 119 C VAL A 9 4.323 -5.068 2.554 1.00 0.00 C ATOM 120 O VAL A 9 3.358 -4.916 1.820 1.00 0.00 O ATOM 121 CB VAL A 9 4.726 -4.130 4.886 1.00 0.00 C ATOM 122 CG1 VAL A 9 4.207 -2.739 4.428 1.00 0.00 C ATOM 123 CG2 VAL A 9 4.429 -4.345 6.396 1.00 0.00 C ATOM 0 H VAL A 9 5.678 -6.591 4.490 1.00 0.00 H new ATOM 0 HA VAL A 9 3.018 -5.280 4.192 1.00 0.00 H new ATOM 0 HB VAL A 9 5.805 -4.154 4.731 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.664 -1.961 5.039 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.468 -2.580 3.382 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.124 -2.699 4.542 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.875 -3.535 6.973 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.351 -4.355 6.557 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.852 -5.296 6.718 1.00 0.00 H new ATOM 133 N ALA A 10 5.593 -5.036 2.090 1.00 0.00 N ATOM 134 CA ALA A 10 5.874 -4.712 0.692 1.00 0.00 C ATOM 135 C ALA A 10 5.182 -5.620 -0.302 1.00 0.00 C ATOM 136 O ALA A 10 4.988 -5.175 -1.422 1.00 0.00 O ATOM 137 CB ALA A 10 7.398 -4.768 0.404 1.00 0.00 C ATOM 0 H ALA A 10 6.418 -5.228 2.658 1.00 0.00 H new ATOM 0 HA ALA A 10 5.483 -3.703 0.558 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.580 -4.523 -0.642 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.915 -4.049 1.040 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.771 -5.771 0.612 1.00 0.00 H new ATOM 143 N LYS A 11 4.814 -6.878 0.039 1.00 0.00 N ATOM 144 CA LYS A 11 4.204 -7.748 -0.971 1.00 0.00 C ATOM 145 C LYS A 11 3.080 -7.062 -1.719 1.00 0.00 C ATOM 146 O LYS A 11 2.983 -7.270 -2.919 1.00 0.00 O ATOM 147 CB LYS A 11 3.707 -9.111 -0.409 1.00 0.00 C ATOM 148 CG LYS A 11 2.523 -8.981 0.588 1.00 0.00 C ATOM 149 CD LYS A 11 2.156 -10.365 1.198 1.00 0.00 C ATOM 150 CE LYS A 11 1.167 -10.223 2.385 1.00 0.00 C ATOM 151 NZ LYS A 11 0.862 -11.538 2.995 1.00 0.00 N ATOM 0 H LYS A 11 4.925 -7.291 0.965 1.00 0.00 H new ATOM 0 HA LYS A 11 5.014 -7.962 -1.669 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.402 -9.747 -1.240 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.537 -9.613 0.089 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.788 -8.287 1.385 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.656 -8.563 0.077 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.713 -10.996 0.428 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.063 -10.865 1.537 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.593 -9.561 3.139 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.244 -9.758 2.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.198 -11.409 3.785 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.433 -12.161 2.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.740 -11.969 3.348 1.00 0.00 H new ATOM 165 N GLY A 12 2.235 -6.243 -1.044 1.00 0.00 N ATOM 166 CA GLY A 12 1.152 -5.541 -1.737 1.00 0.00 C ATOM 167 C GLY A 12 1.478 -4.073 -1.874 1.00 0.00 C ATOM 168 O GLY A 12 0.593 -3.250 -1.698 1.00 0.00 O ATOM 0 H GLY A 12 2.289 -6.062 -0.042 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.999 -5.979 -2.723 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.220 -5.663 -1.185 1.00 0.00 H new ATOM 172 N VAL A 13 2.745 -3.720 -2.194 1.00 0.00 N ATOM 173 CA VAL A 13 3.113 -2.307 -2.268 1.00 0.00 C ATOM 174 C VAL A 13 2.322 -1.595 -3.345 1.00 0.00 C ATOM 175 O VAL A 13 1.935 -0.457 -3.127 1.00 0.00 O ATOM 176 CB VAL A 13 4.642 -2.072 -2.467 1.00 0.00 C ATOM 177 CG1 VAL A 13 5.158 -2.531 -3.860 1.00 0.00 C ATOM 178 CG2 VAL A 13 5.005 -0.578 -2.243 1.00 0.00 C ATOM 0 H VAL A 13 3.499 -4.376 -2.397 1.00 0.00 H new ATOM 0 HA VAL A 13 2.859 -1.881 -1.297 1.00 0.00 H new ATOM 0 HB VAL A 13 5.139 -2.690 -1.719 1.00 0.00 H new ATOM 0 HG11 VAL A 13 6.229 -2.339 -3.933 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.971 -3.598 -3.984 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.637 -1.978 -4.641 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.076 -0.438 -2.387 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.459 0.040 -2.956 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.734 -0.286 -1.228 1.00 0.00 H new ATOM 188 N ALA A 14 2.087 -2.239 -4.513 1.00 0.00 N ATOM 189 CA ALA A 14 1.467 -1.531 -5.633 1.00 0.00 C ATOM 190 C ALA A 14 0.209 -0.816 -5.195 1.00 0.00 C ATOM 191 O ALA A 14 0.123 0.390 -5.367 1.00 0.00 O ATOM 192 CB ALA A 14 1.147 -2.483 -6.818 1.00 0.00 C ATOM 0 H ALA A 14 2.313 -3.217 -4.692 1.00 0.00 H new ATOM 0 HA ALA A 14 2.192 -0.794 -5.978 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.688 -1.915 -7.627 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.069 -2.943 -7.175 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.459 -3.260 -6.485 1.00 0.00 H new ATOM 198 N LYS A 15 -0.778 -1.539 -4.619 1.00 0.00 N ATOM 199 CA LYS A 15 -1.993 -0.867 -4.165 1.00 0.00 C ATOM 200 C LYS A 15 -1.671 0.012 -2.980 1.00 0.00 C ATOM 201 O LYS A 15 -2.143 1.136 -2.956 1.00 0.00 O ATOM 202 CB LYS A 15 -3.127 -1.850 -3.748 1.00 0.00 C ATOM 203 CG LYS A 15 -3.858 -2.503 -4.958 1.00 0.00 C ATOM 204 CD LYS A 15 -4.850 -1.532 -5.665 1.00 0.00 C ATOM 205 CE LYS A 15 -5.674 -2.245 -6.772 1.00 0.00 C ATOM 206 NZ LYS A 15 -6.629 -1.313 -7.417 1.00 0.00 N ATOM 0 H LYS A 15 -0.752 -2.547 -4.466 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.355 -0.285 -5.013 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.704 -2.636 -3.122 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.856 -1.315 -3.139 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.118 -2.847 -5.680 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.402 -3.383 -4.615 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.528 -1.106 -4.926 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.295 -0.703 -6.104 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.999 -2.655 -7.523 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.218 -3.085 -6.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.165 -1.818 -8.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -7.287 -0.941 -6.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.106 -0.525 -7.850 1.00 0.00 H new ATOM 220 N ASP A 16 -0.902 -0.469 -1.977 1.00 0.00 N ATOM 221 CA ASP A 16 -0.729 0.326 -0.763 1.00 0.00 C ATOM 222 C ASP A 16 -0.279 1.735 -1.090 1.00 0.00 C ATOM 223 O ASP A 16 -1.003 2.654 -0.745 1.00 0.00 O ATOM 224 CB ASP A 16 0.218 -0.333 0.274 1.00 0.00 C ATOM 225 CG ASP A 16 -0.352 -1.622 0.819 1.00 0.00 C ATOM 226 OD1 ASP A 16 -1.183 -2.263 0.117 1.00 0.00 O ATOM 227 OD2 ASP A 16 0.024 -2.004 1.960 1.00 0.00 O ATOM 0 H ASP A 16 -0.415 -1.365 -1.989 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.711 0.374 -0.293 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.184 -0.531 -0.191 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.396 0.361 1.095 1.00 0.00 H new ATOM 232 N LEU A 17 0.881 1.956 -1.752 1.00 0.00 N ATOM 233 CA LEU A 17 1.309 3.333 -2.025 1.00 0.00 C ATOM 234 C LEU A 17 0.152 4.156 -2.551 1.00 0.00 C ATOM 235 O LEU A 17 -0.035 5.272 -2.094 1.00 0.00 O ATOM 236 CB LEU A 17 2.469 3.431 -3.059 1.00 0.00 C ATOM 237 CG LEU A 17 3.877 3.088 -2.480 1.00 0.00 C ATOM 238 CD1 LEU A 17 4.888 2.888 -3.646 1.00 0.00 C ATOM 239 CD2 LEU A 17 4.423 4.197 -1.533 1.00 0.00 C ATOM 0 H LEU A 17 1.509 1.227 -2.092 1.00 0.00 H new ATOM 0 HA LEU A 17 1.668 3.717 -1.070 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.257 2.758 -3.890 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.493 4.442 -3.466 1.00 0.00 H new ATOM 0 HG LEU A 17 3.765 2.174 -1.897 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.870 2.649 -3.239 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.551 2.071 -4.284 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.952 3.804 -4.233 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.405 3.906 -1.160 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.507 5.135 -2.082 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.740 4.328 -0.694 1.00 0.00 H new ATOM 251 N ALA A 18 -0.646 3.626 -3.505 1.00 0.00 N ATOM 252 CA ALA A 18 -1.790 4.395 -3.990 1.00 0.00 C ATOM 253 C ALA A 18 -2.757 4.637 -2.848 1.00 0.00 C ATOM 254 O ALA A 18 -3.089 5.779 -2.577 1.00 0.00 O ATOM 255 CB ALA A 18 -2.497 3.680 -5.173 1.00 0.00 C ATOM 0 H ALA A 18 -0.520 2.709 -3.933 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.430 5.353 -4.365 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -3.343 4.280 -5.508 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.793 3.554 -5.995 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.852 2.702 -4.847 1.00 0.00 H new ATOM 261 N GLY A 19 -3.221 3.580 -2.145 1.00 0.00 N ATOM 262 CA GLY A 19 -4.192 3.777 -1.070 1.00 0.00 C ATOM 263 C GLY A 19 -3.649 4.511 0.136 1.00 0.00 C ATOM 264 O GLY A 19 -4.461 4.894 0.963 1.00 0.00 O ATOM 0 H GLY A 19 -2.943 2.612 -2.303 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.044 4.331 -1.464 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.564 2.804 -0.750 1.00 0.00 H new ATOM 268 N LYS A 20 -2.318 4.711 0.291 1.00 0.00 N ATOM 269 CA LYS A 20 -1.785 5.452 1.438 1.00 0.00 C ATOM 270 C LYS A 20 -1.428 6.850 0.979 1.00 0.00 C ATOM 271 O LYS A 20 -2.002 7.799 1.490 1.00 0.00 O ATOM 272 CB LYS A 20 -0.562 4.738 2.088 1.00 0.00 C ATOM 273 CG LYS A 20 -0.965 3.630 3.107 1.00 0.00 C ATOM 274 CD LYS A 20 -1.838 2.509 2.482 1.00 0.00 C ATOM 275 CE LYS A 20 -2.084 1.303 3.433 1.00 0.00 C ATOM 276 NZ LYS A 20 -2.878 1.659 4.632 1.00 0.00 N ATOM 0 H LYS A 20 -1.610 4.371 -0.359 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.548 5.499 2.215 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.050 4.294 1.303 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.056 5.480 2.594 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.062 3.186 3.527 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.510 4.087 3.933 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.799 2.931 2.189 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.356 2.150 1.572 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.600 0.515 2.884 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.124 0.896 3.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.008 0.815 5.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.377 2.391 5.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.807 2.022 4.338 1.00 0.00 H new ATOM 290 N LEU A 21 -0.488 7.015 0.020 1.00 0.00 N ATOM 291 CA LEU A 21 -0.145 8.364 -0.429 1.00 0.00 C ATOM 292 C LEU A 21 -1.391 9.051 -0.940 1.00 0.00 C ATOM 293 O LEU A 21 -1.605 10.203 -0.591 1.00 0.00 O ATOM 294 CB LEU A 21 0.926 8.416 -1.557 1.00 0.00 C ATOM 295 CG LEU A 21 2.325 7.831 -1.187 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.296 8.043 -2.383 1.00 0.00 C ATOM 297 CD2 LEU A 21 2.926 8.477 0.092 1.00 0.00 C ATOM 0 H LEU A 21 0.023 6.259 -0.436 1.00 0.00 H new ATOM 0 HA LEU A 21 0.281 8.864 0.441 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.543 7.875 -2.422 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.056 9.454 -1.863 1.00 0.00 H new ATOM 0 HG LEU A 21 2.193 6.769 -0.977 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.276 7.637 -2.132 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.906 7.532 -3.263 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.388 9.109 -2.593 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.899 8.032 0.302 1.00 0.00 H new ATOM 0 HD22 LEU A 21 3.043 9.550 -0.063 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.258 8.303 0.936 1.00 0.00 H new ATOM 309 N LEU A 22 -2.219 8.360 -1.758 1.00 0.00 N ATOM 310 CA LEU A 22 -3.448 8.965 -2.273 1.00 0.00 C ATOM 311 C LEU A 22 -4.615 8.375 -1.517 1.00 0.00 C ATOM 312 O LEU A 22 -5.578 7.941 -2.131 1.00 0.00 O ATOM 313 CB LEU A 22 -3.542 8.753 -3.810 1.00 0.00 C ATOM 314 CG LEU A 22 -2.249 9.181 -4.570 1.00 0.00 C ATOM 315 CD1 LEU A 22 -2.361 8.777 -6.065 1.00 0.00 C ATOM 316 CD2 LEU A 22 -1.973 10.704 -4.442 1.00 0.00 C ATOM 0 H LEU A 22 -2.054 7.401 -2.065 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.456 10.044 -2.117 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.744 7.701 -4.013 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.388 9.321 -4.197 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.407 8.662 -4.112 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.456 9.078 -6.592 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.483 7.697 -6.142 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.223 9.272 -6.512 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.063 10.956 -4.987 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.812 11.262 -4.859 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.850 10.964 -3.391 1.00 0.00 H new ATOM 328 N GLU A 23 -4.547 8.357 -0.165 1.00 0.00 N ATOM 329 CA GLU A 23 -5.672 7.840 0.609 1.00 0.00 C ATOM 330 C GLU A 23 -6.862 8.735 0.364 1.00 0.00 C ATOM 331 O GLU A 23 -7.939 8.231 0.100 1.00 0.00 O ATOM 332 CB GLU A 23 -5.364 7.773 2.133 1.00 0.00 C ATOM 333 CG GLU A 23 -6.497 7.074 2.929 1.00 0.00 C ATOM 334 CD GLU A 23 -6.163 7.054 4.400 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.177 6.362 4.773 1.00 0.00 O ATOM 336 OE2 GLU A 23 -6.877 7.727 5.191 1.00 0.00 O ATOM 0 H GLU A 23 -3.752 8.684 0.385 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.875 6.819 0.285 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.428 7.237 2.290 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.221 8.783 2.518 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.440 7.597 2.770 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.632 6.055 2.565 1.00 0.00 H new ATOM 343 N THR A 24 -6.660 10.071 0.443 1.00 0.00 N ATOM 344 CA THR A 24 -7.763 11.013 0.257 1.00 0.00 C ATOM 345 C THR A 24 -8.669 10.693 -0.913 1.00 0.00 C ATOM 346 O THR A 24 -9.832 11.053 -0.822 1.00 0.00 O ATOM 347 CB THR A 24 -7.252 12.473 0.103 1.00 0.00 C ATOM 348 OG1 THR A 24 -8.394 13.349 0.081 1.00 0.00 O ATOM 349 CG2 THR A 24 -6.409 12.660 -1.188 1.00 0.00 C ATOM 0 H THR A 24 -5.756 10.505 0.631 1.00 0.00 H new ATOM 0 HA THR A 24 -8.355 10.911 1.167 1.00 0.00 H new ATOM 0 HB THR A 24 -6.600 12.710 0.944 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.172 12.864 -0.265 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.072 13.694 -1.256 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.544 11.998 -1.157 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.019 12.419 -2.059 1.00 0.00 H new ATOM 357 N LEU A 25 -8.180 10.045 -2.001 1.00 0.00 N ATOM 358 CA LEU A 25 -9.034 9.767 -3.161 1.00 0.00 C ATOM 359 C LEU A 25 -8.932 8.335 -3.656 1.00 0.00 C ATOM 360 O LEU A 25 -9.979 7.746 -3.880 1.00 0.00 O ATOM 361 CB LEU A 25 -8.829 10.868 -4.246 1.00 0.00 C ATOM 362 CG LEU A 25 -7.466 10.841 -5.006 1.00 0.00 C ATOM 363 CD1 LEU A 25 -7.528 9.933 -6.271 1.00 0.00 C ATOM 364 CD2 LEU A 25 -7.043 12.271 -5.446 1.00 0.00 C ATOM 0 H LEU A 25 -7.219 9.715 -2.090 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.077 9.830 -2.852 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.631 10.781 -4.978 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.937 11.843 -3.770 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.732 10.435 -4.310 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.560 9.941 -6.772 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.775 8.913 -5.975 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.292 10.309 -6.952 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.090 12.223 -5.973 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.803 12.688 -6.107 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.939 12.907 -4.567 1.00 0.00 H new ATOM 376 N LYS A 26 -7.743 7.711 -3.845 1.00 0.00 N ATOM 377 CA LYS A 26 -7.733 6.339 -4.354 1.00 0.00 C ATOM 378 C LYS A 26 -8.373 5.425 -3.338 1.00 0.00 C ATOM 379 O LYS A 26 -9.276 4.692 -3.709 1.00 0.00 O ATOM 380 CB LYS A 26 -6.321 5.795 -4.722 1.00 0.00 C ATOM 381 CG LYS A 26 -5.723 6.452 -6.000 1.00 0.00 C ATOM 382 CD LYS A 26 -6.348 5.901 -7.316 1.00 0.00 C ATOM 383 CE LYS A 26 -5.861 6.640 -8.594 1.00 0.00 C ATOM 384 NZ LYS A 26 -4.405 6.520 -8.835 1.00 0.00 N ATOM 0 H LYS A 26 -6.827 8.120 -3.660 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.298 6.360 -5.286 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.644 5.964 -3.884 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.382 4.717 -4.870 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.878 7.530 -5.954 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.646 6.285 -6.018 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.109 4.841 -7.406 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.433 5.979 -7.253 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.397 6.245 -9.457 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.121 7.696 -8.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.153 7.036 -9.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.885 6.922 -8.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.153 5.517 -8.944 1.00 0.00 H new ATOM 398 N CYS A 27 -7.938 5.446 -2.058 1.00 0.00 N ATOM 399 CA CYS A 27 -8.529 4.522 -1.092 1.00 0.00 C ATOM 400 C CYS A 27 -10.034 4.647 -1.080 1.00 0.00 C ATOM 401 O CYS A 27 -10.699 3.634 -0.939 1.00 0.00 O ATOM 402 CB CYS A 27 -8.025 4.730 0.356 1.00 0.00 C ATOM 403 SG CYS A 27 -8.751 3.470 1.452 1.00 0.00 S ATOM 0 H CYS A 27 -7.214 6.065 -1.692 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.218 3.531 -1.422 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.937 4.666 0.384 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.295 5.727 0.705 1.00 0.00 H new ATOM 408 N LYS A 28 -10.595 5.867 -1.229 1.00 0.00 N ATOM 409 CA LYS A 28 -12.051 5.994 -1.253 1.00 0.00 C ATOM 410 C LYS A 28 -12.565 5.317 -2.505 1.00 0.00 C ATOM 411 O LYS A 28 -13.536 4.581 -2.421 1.00 0.00 O ATOM 412 CB LYS A 28 -12.547 7.470 -1.236 1.00 0.00 C ATOM 413 CG LYS A 28 -12.491 8.135 0.171 1.00 0.00 C ATOM 414 CD LYS A 28 -11.058 8.208 0.761 1.00 0.00 C ATOM 415 CE LYS A 28 -10.956 9.079 2.044 1.00 0.00 C ATOM 416 NZ LYS A 28 -11.792 8.577 3.159 1.00 0.00 N ATOM 0 H LYS A 28 -10.078 6.740 -1.330 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.434 5.525 -0.346 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.942 8.055 -1.929 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.573 7.503 -1.603 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.901 9.143 0.105 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.129 7.576 0.855 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.717 7.198 0.989 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.383 8.609 0.005 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -9.916 9.117 2.367 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.254 10.100 1.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.680 9.200 3.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.790 8.565 2.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.493 7.613 3.410 1.00 0.00 H new ATOM 430 N ILE A 29 -11.931 5.556 -3.676 1.00 0.00 N ATOM 431 CA ILE A 29 -12.441 4.977 -4.919 1.00 0.00 C ATOM 432 C ILE A 29 -12.332 3.468 -4.842 1.00 0.00 C ATOM 433 O ILE A 29 -13.361 2.811 -4.829 1.00 0.00 O ATOM 434 CB ILE A 29 -11.739 5.573 -6.181 1.00 0.00 C ATOM 435 CG1 ILE A 29 -12.103 7.083 -6.342 1.00 0.00 C ATOM 436 CG2 ILE A 29 -12.117 4.763 -7.455 1.00 0.00 C ATOM 437 CD1 ILE A 29 -11.124 7.860 -7.264 1.00 0.00 C ATOM 0 H ILE A 29 -11.093 6.128 -3.777 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.492 5.242 -5.031 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.660 5.497 -6.048 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -13.112 7.164 -6.746 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -12.114 7.553 -5.359 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.617 5.195 -8.322 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.802 3.726 -7.334 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -13.196 4.800 -7.602 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.437 8.902 -7.331 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.117 7.809 -6.850 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.130 7.415 -8.259 1.00 0.00 H new ATOM 449 N THR A 30 -11.110 2.887 -4.797 1.00 0.00 N ATOM 450 CA THR A 30 -10.999 1.427 -4.777 1.00 0.00 C ATOM 451 C THR A 30 -11.605 0.834 -3.525 1.00 0.00 C ATOM 452 O THR A 30 -11.990 -0.325 -3.565 1.00 0.00 O ATOM 453 CB THR A 30 -9.540 0.909 -4.951 1.00 0.00 C ATOM 454 OG1 THR A 30 -9.527 -0.516 -5.158 1.00 0.00 O ATOM 455 CG2 THR A 30 -8.646 1.182 -3.712 1.00 0.00 C ATOM 0 H THR A 30 -10.224 3.392 -4.775 1.00 0.00 H new ATOM 0 HA THR A 30 -11.567 1.091 -5.645 1.00 0.00 H new ATOM 0 HB THR A 30 -9.145 1.449 -5.811 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.605 -0.846 -5.107 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.643 0.798 -3.896 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.596 2.255 -3.529 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.071 0.685 -2.840 1.00 0.00 H new ATOM 463 N GLY A 31 -11.692 1.588 -2.404 1.00 0.00 N ATOM 464 CA GLY A 31 -12.201 1.008 -1.163 1.00 0.00 C ATOM 465 C GLY A 31 -11.089 0.217 -0.517 1.00 0.00 C ATOM 466 O GLY A 31 -11.270 -0.964 -0.263 1.00 0.00 O ATOM 0 H GLY A 31 -11.422 2.570 -2.343 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.548 1.793 -0.491 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.056 0.363 -1.368 1.00 0.00 H new ATOM 470 N CYS A 32 -9.928 0.859 -0.249 1.00 0.00 N ATOM 471 CA CYS A 32 -8.803 0.131 0.332 1.00 0.00 C ATOM 472 C CYS A 32 -9.147 -0.270 1.743 1.00 0.00 C ATOM 473 O CYS A 32 -9.336 -1.436 2.041 1.00 0.00 O ATOM 474 CB CYS A 32 -7.459 0.916 0.321 1.00 0.00 C ATOM 475 SG CYS A 32 -7.255 2.113 1.688 1.00 0.00 S ATOM 0 H CYS A 32 -9.759 1.850 -0.423 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.643 -0.743 -0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.637 0.201 0.358 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.375 1.450 -0.626 1.00 0.00 H new TER 480 CYS A 32