USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 206 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 91:sc= 0.13 USER MOD Single : A 22 TYR OH : rot 167:sc= 0.00461 USER MOD Single : A 24 THR OG1 : rot 73:sc= -3! USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -14.516 -3.098 -0.143 1.00 0.00 N HETATM 2 CA PCA A 1 -13.636 -2.058 0.424 1.00 0.00 C HETATM 3 CB PCA A 1 -12.532 -2.879 1.037 1.00 0.00 C HETATM 4 CG PCA A 1 -12.958 -4.299 1.006 1.00 0.00 C HETATM 5 CD PCA A 1 -14.224 -4.378 0.176 1.00 0.00 C HETATM 6 OE PCA A 1 -14.992 -5.341 0.162 1.00 0.00 O HETATM 7 C PCA A 1 -13.103 -1.058 -0.597 1.00 0.00 C HETATM 8 O PCA A 1 -12.917 -1.399 -1.770 1.00 0.00 O HETATM 0 H2 PCA A 1 -14.834 -3.735 0.615 1.00 0.00 H new HETATM 0 HA PCA A 1 -14.164 -1.413 1.126 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.603 -2.746 0.483 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -12.341 -2.559 2.061 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -12.177 -4.924 0.574 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -13.138 -4.667 2.016 1.00 0.00 H new ATOM 15 N TRP A 2 -12.858 0.172 -0.136 1.00 0.00 N ATOM 16 CA TRP A 2 -12.342 1.242 -0.996 1.00 0.00 C ATOM 17 C TRP A 2 -10.863 1.515 -0.721 1.00 0.00 C ATOM 18 O TRP A 2 -10.103 1.817 -1.644 1.00 0.00 O ATOM 19 CB TRP A 2 -13.151 2.528 -0.799 1.00 0.00 C ATOM 20 CG TRP A 2 -14.562 2.437 -1.307 1.00 0.00 C ATOM 21 CD1 TRP A 2 -15.659 2.041 -0.597 1.00 0.00 C ATOM 22 CD2 TRP A 2 -15.032 2.743 -2.631 1.00 0.00 C ATOM 23 NE1 TRP A 2 -16.778 2.083 -1.391 1.00 0.00 N ATOM 24 CE2 TRP A 2 -16.419 2.510 -2.643 1.00 0.00 C ATOM 25 CE3 TRP A 2 -14.414 3.191 -3.806 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -17.200 2.710 -3.779 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -15.191 3.388 -4.933 1.00 0.00 C ATOM 28 CH2 TRP A 2 -16.571 3.149 -4.912 1.00 0.00 C ATOM 0 H TRP A 2 -13.010 0.453 0.833 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.443 0.909 -2.029 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.171 2.775 0.262 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.643 3.348 -1.307 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -15.648 1.738 0.440 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -17.723 1.836 -1.097 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -13.351 3.379 -3.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.264 2.525 -3.766 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.726 3.732 -5.845 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -17.150 3.315 -5.808 1.00 0.00 H new ATOM 39 N CYS A 3 -10.469 1.396 0.554 1.00 0.00 N ATOM 40 CA CYS A 3 -9.086 1.630 0.979 1.00 0.00 C ATOM 41 C CYS A 3 -8.212 0.394 0.753 1.00 0.00 C ATOM 42 O CYS A 3 -8.715 -0.731 0.700 1.00 0.00 O ATOM 43 CB CYS A 3 -9.044 2.046 2.458 1.00 0.00 C ATOM 44 SG CYS A 3 -9.599 0.760 3.629 1.00 0.00 S ATOM 0 H CYS A 3 -11.097 1.136 1.314 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.685 2.440 0.369 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.023 2.333 2.712 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.666 2.931 2.590 1.00 0.00 H new ATOM 49 N ALA A 4 -6.901 0.628 0.623 1.00 0.00 N ATOM 50 CA ALA A 4 -5.923 -0.440 0.408 1.00 0.00 C ATOM 51 C ALA A 4 -5.513 -1.074 1.742 1.00 0.00 C ATOM 52 O ALA A 4 -5.003 -0.388 2.631 1.00 0.00 O ATOM 53 CB ALA A 4 -4.710 0.114 -0.334 1.00 0.00 C ATOM 0 H ALA A 4 -6.491 1.561 0.664 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.376 -1.221 -0.203 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.984 -0.684 -0.492 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.025 0.514 -1.298 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.253 0.908 0.257 1.00 0.00 H new ATOM 59 N GLU A 5 -5.747 -2.386 1.869 1.00 0.00 N ATOM 60 CA GLU A 5 -5.428 -3.121 3.101 1.00 0.00 C ATOM 61 C GLU A 5 -3.990 -3.680 3.071 1.00 0.00 C ATOM 62 O GLU A 5 -3.136 -3.162 2.345 1.00 0.00 O ATOM 63 CB GLU A 5 -6.485 -4.230 3.343 1.00 0.00 C ATOM 64 CG GLU A 5 -6.528 -5.335 2.287 1.00 0.00 C ATOM 65 CD GLU A 5 -7.732 -6.243 2.442 1.00 0.00 C ATOM 66 OE1 GLU A 5 -8.785 -5.943 1.840 1.00 0.00 O ATOM 67 OE2 GLU A 5 -7.621 -7.258 3.164 1.00 0.00 O ATOM 0 H GLU A 5 -6.157 -2.962 1.133 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.468 -2.429 3.942 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.293 -4.686 4.314 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.469 -3.765 3.398 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.543 -4.884 1.295 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.618 -5.931 2.352 1.00 0.00 H new ATOM 74 N GLU A 6 -3.739 -4.734 3.867 1.00 0.00 N ATOM 75 CA GLU A 6 -2.415 -5.366 3.953 1.00 0.00 C ATOM 76 C GLU A 6 -2.179 -6.333 2.785 1.00 0.00 C ATOM 77 O GLU A 6 -2.845 -7.369 2.675 1.00 0.00 O ATOM 78 CB GLU A 6 -2.228 -6.083 5.313 1.00 0.00 C ATOM 79 CG GLU A 6 -3.343 -7.059 5.696 1.00 0.00 C ATOM 80 CD GLU A 6 -3.099 -7.724 7.036 1.00 0.00 C ATOM 81 OE1 GLU A 6 -2.463 -8.799 7.058 1.00 0.00 O ATOM 82 OE2 GLU A 6 -3.545 -7.172 8.063 1.00 0.00 O ATOM 0 H GLU A 6 -4.444 -5.167 4.464 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.668 -4.575 3.883 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.283 -6.626 5.292 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.144 -5.328 6.095 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.293 -6.526 5.727 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.432 -7.825 4.925 1.00 0.00 H new ATOM 89 N GLY A 7 -1.232 -5.966 1.920 1.00 0.00 N ATOM 90 CA GLY A 7 -0.905 -6.783 0.758 1.00 0.00 C ATOM 91 C GLY A 7 -1.481 -6.220 -0.533 1.00 0.00 C ATOM 92 O GLY A 7 -1.433 -6.880 -1.575 1.00 0.00 O ATOM 0 H GLY A 7 -0.682 -5.111 2.004 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.178 -6.859 0.665 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.284 -7.794 0.911 1.00 0.00 H new ATOM 96 N GLU A 8 -2.021 -4.999 -0.454 1.00 0.00 N ATOM 97 CA GLU A 8 -2.612 -4.323 -1.608 1.00 0.00 C ATOM 98 C GLU A 8 -1.832 -3.053 -1.939 1.00 0.00 C ATOM 99 O GLU A 8 -1.118 -2.514 -1.088 1.00 0.00 O ATOM 100 CB GLU A 8 -4.085 -3.981 -1.337 1.00 0.00 C ATOM 101 CG GLU A 8 -5.030 -5.177 -1.412 1.00 0.00 C ATOM 102 CD GLU A 8 -5.350 -5.597 -2.837 1.00 0.00 C ATOM 103 OE1 GLU A 8 -4.612 -6.443 -3.387 1.00 0.00 O ATOM 104 OE2 GLU A 8 -6.337 -5.079 -3.402 1.00 0.00 O ATOM 0 H GLU A 8 -2.059 -4.456 0.409 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.562 -4.998 -2.462 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.165 -3.530 -0.348 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.410 -3.230 -2.057 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.583 -6.019 -0.883 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.958 -4.932 -0.895 1.00 0.00 H new ATOM 111 N SER A 9 -1.986 -2.576 -3.181 1.00 0.00 N ATOM 112 CA SER A 9 -1.297 -1.370 -3.648 1.00 0.00 C ATOM 113 C SER A 9 -2.014 -0.101 -3.190 1.00 0.00 C ATOM 114 O SER A 9 -3.241 -0.004 -3.278 1.00 0.00 O ATOM 115 CB SER A 9 -1.184 -1.386 -5.171 1.00 0.00 C ATOM 116 OG SER A 9 -2.458 -1.509 -5.783 1.00 0.00 O ATOM 0 H SER A 9 -2.585 -3.011 -3.882 1.00 0.00 H new ATOM 0 HA SER A 9 -0.298 -1.367 -3.211 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.702 -0.469 -5.511 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.548 -2.215 -5.482 1.00 0.00 H new ATOM 0 HG SER A 9 -2.354 -1.515 -6.757 1.00 0.00 H new ATOM 122 N CYS A 10 -1.228 0.862 -2.704 1.00 0.00 N ATOM 123 CA CYS A 10 -1.768 2.136 -2.228 1.00 0.00 C ATOM 124 C CYS A 10 -1.471 3.264 -3.228 1.00 0.00 C ATOM 125 O CYS A 10 -1.222 4.415 -2.843 1.00 0.00 O ATOM 126 CB CYS A 10 -1.203 2.461 -0.836 1.00 0.00 C ATOM 127 SG CYS A 10 0.600 2.725 -0.793 1.00 0.00 S ATOM 0 H CYS A 10 -0.214 0.783 -2.630 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.851 2.049 -2.146 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.697 3.356 -0.457 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.454 1.646 -0.157 1.00 0.00 H new ATOM 132 N GLU A 11 -1.522 2.919 -4.523 1.00 0.00 N ATOM 133 CA GLU A 11 -1.264 3.876 -5.607 1.00 0.00 C ATOM 134 C GLU A 11 -2.535 4.652 -6.002 1.00 0.00 C ATOM 135 O GLU A 11 -2.459 5.641 -6.737 1.00 0.00 O ATOM 136 CB GLU A 11 -0.658 3.155 -6.832 1.00 0.00 C ATOM 137 CG GLU A 11 -1.547 2.080 -7.465 1.00 0.00 C ATOM 138 CD GLU A 11 -1.056 1.638 -8.831 1.00 0.00 C ATOM 139 OE1 GLU A 11 -1.110 2.454 -9.775 1.00 0.00 O ATOM 140 OE2 GLU A 11 -0.621 0.475 -8.957 1.00 0.00 O ATOM 0 H GLU A 11 -1.741 1.977 -4.846 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.542 4.605 -5.238 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.421 3.900 -7.591 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.284 2.695 -6.533 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.591 1.215 -6.803 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.563 2.463 -7.556 1.00 0.00 H new ATOM 147 N VAL A 12 -3.690 4.190 -5.505 1.00 0.00 N ATOM 148 CA VAL A 12 -4.976 4.821 -5.792 1.00 0.00 C ATOM 149 C VAL A 12 -5.686 5.204 -4.480 1.00 0.00 C ATOM 150 O VAL A 12 -6.321 6.259 -4.396 1.00 0.00 O ATOM 151 CB VAL A 12 -5.872 3.904 -6.699 1.00 0.00 C ATOM 152 CG1 VAL A 12 -6.230 2.573 -6.029 1.00 0.00 C ATOM 153 CG2 VAL A 12 -7.132 4.634 -7.167 1.00 0.00 C ATOM 0 H VAL A 12 -3.755 3.374 -4.897 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.795 5.737 -6.354 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.270 3.666 -7.576 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.850 1.982 -6.703 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.317 2.024 -5.800 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.778 2.766 -5.107 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.727 3.968 -7.792 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.719 4.939 -6.301 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.849 5.516 -7.742 1.00 0.00 H new ATOM 163 N TYR A 13 -5.564 4.330 -3.471 1.00 0.00 N ATOM 164 CA TYR A 13 -6.171 4.560 -2.166 1.00 0.00 C ATOM 165 C TYR A 13 -5.170 4.297 -1.027 1.00 0.00 C ATOM 166 O TYR A 13 -4.247 3.494 -1.188 1.00 0.00 O ATOM 167 CB TYR A 13 -7.410 3.680 -1.979 1.00 0.00 C ATOM 168 CG TYR A 13 -8.684 4.272 -2.551 1.00 0.00 C ATOM 169 CD1 TYR A 13 -8.974 4.185 -3.909 1.00 0.00 C ATOM 170 CD2 TYR A 13 -9.600 4.918 -1.726 1.00 0.00 C ATOM 171 CE1 TYR A 13 -10.137 4.723 -4.428 1.00 0.00 C ATOM 172 CE2 TYR A 13 -10.765 5.457 -2.239 1.00 0.00 C ATOM 173 CZ TYR A 13 -11.028 5.357 -3.588 1.00 0.00 C ATOM 174 OH TYR A 13 -12.187 5.895 -4.101 1.00 0.00 O ATOM 0 H TYR A 13 -5.046 3.454 -3.541 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.470 5.608 -2.128 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.229 2.713 -2.448 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.554 3.496 -0.914 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.278 3.688 -4.569 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.397 4.999 -0.668 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.346 4.647 -5.485 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.466 5.954 -1.585 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.904 5.228 -4.059 1.00 0.00 H new ATOM 184 N PRO A 14 -5.347 4.977 0.146 1.00 0.00 N ATOM 185 CA PRO A 14 -4.460 4.821 1.325 1.00 0.00 C ATOM 186 C PRO A 14 -4.613 3.453 2.014 1.00 0.00 C ATOM 187 O PRO A 14 -5.242 2.551 1.461 1.00 0.00 O ATOM 188 CB PRO A 14 -4.927 5.954 2.257 1.00 0.00 C ATOM 189 CG PRO A 14 -6.345 6.214 1.878 1.00 0.00 C ATOM 190 CD PRO A 14 -6.422 5.964 0.404 1.00 0.00 C ATOM 0 HA PRO A 14 -3.406 4.871 1.053 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -4.847 5.661 3.304 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.315 6.847 2.128 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.023 5.557 2.423 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.633 7.238 2.117 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.398 5.574 0.117 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.266 6.881 -0.164 1.00 0.00 H new ATOM 198 N CYS A 15 -4.030 3.312 3.218 1.00 0.00 N ATOM 199 CA CYS A 15 -4.120 2.068 3.986 1.00 0.00 C ATOM 200 C CYS A 15 -5.431 2.022 4.788 1.00 0.00 C ATOM 201 O CYS A 15 -6.196 2.993 4.781 1.00 0.00 O ATOM 202 CB CYS A 15 -2.905 1.920 4.905 1.00 0.00 C ATOM 203 SG CYS A 15 -1.293 2.072 4.055 1.00 0.00 S ATOM 0 H CYS A 15 -3.492 4.048 3.676 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.123 1.228 3.291 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.962 2.677 5.688 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.953 0.948 5.397 1.00 0.00 H new ATOM 208 N CYS A 16 -5.687 0.899 5.474 1.00 0.00 N ATOM 209 CA CYS A 16 -6.926 0.733 6.237 1.00 0.00 C ATOM 210 C CYS A 16 -6.682 0.556 7.741 1.00 0.00 C ATOM 211 O CYS A 16 -7.223 1.318 8.548 1.00 0.00 O ATOM 212 CB CYS A 16 -7.710 -0.462 5.686 1.00 0.00 C ATOM 213 SG CYS A 16 -7.963 -0.418 3.881 1.00 0.00 S ATOM 0 H CYS A 16 -5.056 0.099 5.515 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.504 1.650 6.120 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.183 -1.380 5.946 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.682 -0.503 6.177 1.00 0.00 H new ATOM 218 N ASP A 17 -5.870 -0.445 8.109 1.00 0.00 N ATOM 219 CA ASP A 17 -5.573 -0.744 9.522 1.00 0.00 C ATOM 220 C ASP A 17 -4.426 0.119 10.079 1.00 0.00 C ATOM 221 O ASP A 17 -3.913 -0.149 11.174 1.00 0.00 O ATOM 222 CB ASP A 17 -5.239 -2.235 9.677 1.00 0.00 C ATOM 223 CG ASP A 17 -6.452 -3.127 9.493 1.00 0.00 C ATOM 224 OD1 ASP A 17 -7.138 -3.411 10.497 1.00 0.00 O ATOM 225 OD2 ASP A 17 -6.715 -3.541 8.345 1.00 0.00 O ATOM 0 H ASP A 17 -5.404 -1.065 7.447 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.463 -0.501 10.102 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.476 -2.510 8.948 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.813 -2.407 10.665 1.00 0.00 H new ATOM 230 N GLY A 18 -4.046 1.164 9.333 1.00 0.00 N ATOM 231 CA GLY A 18 -2.963 2.049 9.756 1.00 0.00 C ATOM 232 C GLY A 18 -1.606 1.580 9.258 1.00 0.00 C ATOM 233 O GLY A 18 -0.598 1.720 9.957 1.00 0.00 O ATOM 0 H GLY A 18 -4.472 1.413 8.440 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.155 3.056 9.386 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.948 2.106 10.844 1.00 0.00 H new ATOM 237 N LEU A 19 -1.595 1.023 8.041 1.00 0.00 N ATOM 238 CA LEU A 19 -0.379 0.509 7.405 1.00 0.00 C ATOM 239 C LEU A 19 0.421 1.638 6.745 1.00 0.00 C ATOM 240 O LEU A 19 -0.054 2.774 6.654 1.00 0.00 O ATOM 241 CB LEU A 19 -0.752 -0.554 6.359 1.00 0.00 C ATOM 242 CG LEU A 19 -1.641 -1.703 6.864 1.00 0.00 C ATOM 243 CD1 LEU A 19 -2.665 -2.099 5.810 1.00 0.00 C ATOM 244 CD2 LEU A 19 -0.794 -2.905 7.246 1.00 0.00 C ATOM 0 H LEU A 19 -2.433 0.916 7.469 1.00 0.00 H new ATOM 0 HA LEU A 19 0.247 0.059 8.175 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.263 -0.060 5.532 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.167 -0.980 5.957 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.173 -1.353 7.749 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.282 -2.913 6.190 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.298 -1.242 5.577 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.150 -2.425 4.907 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.440 -3.708 7.601 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.235 -3.248 6.375 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.098 -2.623 8.036 1.00 0.00 H new ATOM 256 N ILE A 20 1.633 1.309 6.292 1.00 0.00 N ATOM 257 CA ILE A 20 2.515 2.279 5.646 1.00 0.00 C ATOM 258 C ILE A 20 2.781 1.877 4.195 1.00 0.00 C ATOM 259 O ILE A 20 2.900 0.691 3.880 1.00 0.00 O ATOM 260 CB ILE A 20 3.863 2.419 6.420 1.00 0.00 C ATOM 261 CG1 ILE A 20 3.615 2.919 7.851 1.00 0.00 C ATOM 262 CG2 ILE A 20 4.841 3.357 5.706 1.00 0.00 C ATOM 263 CD1 ILE A 20 3.518 1.809 8.874 1.00 0.00 C ATOM 0 H ILE A 20 2.027 0.371 6.362 1.00 0.00 H new ATOM 0 HA ILE A 20 2.013 3.246 5.659 1.00 0.00 H new ATOM 0 HB ILE A 20 4.315 1.428 6.456 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.422 3.594 8.136 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.693 3.499 7.869 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.765 3.425 6.280 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.059 2.967 4.712 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.396 4.348 5.617 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.342 2.238 9.861 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.693 1.146 8.614 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.449 1.242 8.885 1.00 0.00 H new ATOM 275 N CYS A 21 2.885 2.889 3.327 1.00 0.00 N ATOM 276 CA CYS A 21 3.164 2.682 1.909 1.00 0.00 C ATOM 277 C CYS A 21 4.661 2.465 1.687 1.00 0.00 C ATOM 278 O CYS A 21 5.455 3.414 1.712 1.00 0.00 O ATOM 279 CB CYS A 21 2.670 3.883 1.100 1.00 0.00 C ATOM 280 SG CYS A 21 0.869 3.914 0.833 1.00 0.00 S ATOM 0 H CYS A 21 2.778 3.869 3.590 1.00 0.00 H new ATOM 0 HA CYS A 21 2.636 1.790 1.571 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.966 4.798 1.613 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.170 3.884 0.131 1.00 0.00 H new ATOM 285 N TYR A 22 5.030 1.198 1.496 1.00 0.00 N ATOM 286 CA TYR A 22 6.417 0.810 1.277 1.00 0.00 C ATOM 287 C TYR A 22 6.843 1.056 -0.171 1.00 0.00 C ATOM 288 O TYR A 22 6.053 0.821 -1.085 1.00 0.00 O ATOM 289 CB TYR A 22 6.611 -0.663 1.628 1.00 0.00 C ATOM 290 CG TYR A 22 6.795 -0.909 3.105 1.00 0.00 C ATOM 291 CD1 TYR A 22 8.059 -0.868 3.677 1.00 0.00 C ATOM 292 CD2 TYR A 22 5.710 -1.179 3.928 1.00 0.00 C ATOM 293 CE1 TYR A 22 8.237 -1.090 5.028 1.00 0.00 C ATOM 294 CE2 TYR A 22 5.879 -1.401 5.282 1.00 0.00 C ATOM 295 CZ TYR A 22 7.146 -1.356 5.826 1.00 0.00 C ATOM 296 OH TYR A 22 7.319 -1.578 7.174 1.00 0.00 O ATOM 0 H TYR A 22 4.375 0.416 1.489 1.00 0.00 H new ATOM 0 HA TYR A 22 7.042 1.425 1.925 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.748 -1.229 1.278 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.480 -1.045 1.093 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.917 -0.659 3.055 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.718 -1.216 3.503 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.227 -1.055 5.457 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.025 -1.608 5.910 1.00 0.00 H new ATOM 0 HH TYR A 22 6.451 -1.536 7.627 1.00 0.00 H new ATOM 306 N PRO A 23 8.100 1.534 -0.398 1.00 0.00 N ATOM 307 CA PRO A 23 8.624 1.806 -1.752 1.00 0.00 C ATOM 308 C PRO A 23 8.867 0.512 -2.552 1.00 0.00 C ATOM 309 O PRO A 23 10.003 0.173 -2.908 1.00 0.00 O ATOM 310 CB PRO A 23 9.937 2.560 -1.475 1.00 0.00 C ATOM 311 CG PRO A 23 10.363 2.122 -0.114 1.00 0.00 C ATOM 312 CD PRO A 23 9.096 1.849 0.652 1.00 0.00 C ATOM 0 HA PRO A 23 7.926 2.375 -2.366 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.694 2.318 -2.221 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.786 3.639 -1.512 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.985 1.229 -0.169 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.956 2.894 0.376 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.221 1.017 1.345 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.793 2.714 1.242 1.00 0.00 H new ATOM 320 N THR A 24 7.769 -0.197 -2.824 1.00 0.00 N ATOM 321 CA THR A 24 7.809 -1.464 -3.552 1.00 0.00 C ATOM 322 C THR A 24 7.546 -1.246 -5.037 1.00 0.00 C ATOM 323 O THR A 24 6.843 -0.302 -5.416 1.00 0.00 O ATOM 324 CB THR A 24 6.781 -2.475 -2.986 1.00 0.00 C ATOM 325 OG1 THR A 24 5.444 -2.013 -3.211 1.00 0.00 O ATOM 326 CG2 THR A 24 6.987 -2.688 -1.490 1.00 0.00 C ATOM 0 H THR A 24 6.831 0.091 -2.546 1.00 0.00 H new ATOM 0 HA THR A 24 8.809 -1.878 -3.423 1.00 0.00 H new ATOM 0 HB THR A 24 6.934 -3.421 -3.505 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.224 -2.100 -4.162 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.252 -3.402 -1.120 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.990 -3.075 -1.312 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.866 -1.739 -0.967 1.00 0.00 H new ATOM 334 N PHE A 25 8.110 -2.121 -5.868 1.00 0.00 N ATOM 335 CA PHE A 25 7.943 -2.022 -7.310 1.00 0.00 C ATOM 336 C PHE A 25 6.996 -3.098 -7.847 1.00 0.00 C ATOM 337 O PHE A 25 6.993 -4.225 -7.344 1.00 0.00 O ATOM 338 CB PHE A 25 9.298 -2.108 -8.014 1.00 0.00 C ATOM 339 CG PHE A 25 9.860 -0.769 -8.412 1.00 0.00 C ATOM 340 CD1 PHE A 25 10.462 0.059 -7.475 1.00 0.00 C ATOM 341 CD2 PHE A 25 9.785 -0.341 -9.728 1.00 0.00 C ATOM 342 CE1 PHE A 25 10.976 1.287 -7.844 1.00 0.00 C ATOM 343 CE2 PHE A 25 10.297 0.886 -10.102 1.00 0.00 C ATOM 344 CZ PHE A 25 10.893 1.701 -9.160 1.00 0.00 C ATOM 0 H PHE A 25 8.686 -2.906 -5.563 1.00 0.00 H new ATOM 0 HA PHE A 25 7.495 -1.051 -7.521 1.00 0.00 H new ATOM 0 HB2 PHE A 25 10.008 -2.609 -7.356 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.196 -2.728 -8.904 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.529 -0.260 -6.446 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.321 -0.974 -10.470 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.442 1.922 -7.105 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.231 1.208 -11.131 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.294 2.661 -9.451 1.00 0.00 H new ATOM 354 N PRO A 26 6.173 -2.759 -8.884 1.00 0.00 N ATOM 355 CA PRO A 26 6.144 -1.423 -9.516 1.00 0.00 C ATOM 356 C PRO A 26 5.402 -0.373 -8.679 1.00 0.00 C ATOM 357 O PRO A 26 5.788 0.800 -8.668 1.00 0.00 O ATOM 358 CB PRO A 26 5.408 -1.653 -10.843 1.00 0.00 C ATOM 359 CG PRO A 26 5.135 -3.122 -10.931 1.00 0.00 C ATOM 360 CD PRO A 26 5.212 -3.662 -9.532 1.00 0.00 C ATOM 0 HA PRO A 26 7.153 -1.028 -9.632 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.479 -1.084 -10.875 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.015 -1.320 -11.685 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.152 -3.307 -11.363 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.864 -3.613 -11.576 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.241 -3.641 -9.037 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.556 -4.696 -9.517 1.00 0.00 H new ATOM 368 N GLU A 27 4.340 -0.804 -7.986 1.00 0.00 N ATOM 369 CA GLU A 27 3.543 0.093 -7.146 1.00 0.00 C ATOM 370 C GLU A 27 3.733 -0.228 -5.650 1.00 0.00 C ATOM 371 O GLU A 27 3.889 -1.400 -5.295 1.00 0.00 O ATOM 372 CB GLU A 27 2.046 0.044 -7.533 1.00 0.00 C ATOM 373 CG GLU A 27 1.404 -1.348 -7.529 1.00 0.00 C ATOM 374 CD GLU A 27 1.651 -2.125 -8.810 1.00 0.00 C ATOM 375 OE1 GLU A 27 1.169 -1.685 -9.876 1.00 0.00 O ATOM 376 OE2 GLU A 27 2.322 -3.174 -8.745 1.00 0.00 O ATOM 0 H GLU A 27 4.014 -1.771 -7.992 1.00 0.00 H new ATOM 0 HA GLU A 27 3.901 1.108 -7.321 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.491 0.682 -6.845 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.933 0.473 -8.528 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.793 -1.918 -6.685 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.330 -1.245 -7.376 1.00 0.00 H new ATOM 383 N PRO A 28 3.722 0.806 -4.745 1.00 0.00 N ATOM 384 CA PRO A 28 3.896 0.602 -3.287 1.00 0.00 C ATOM 385 C PRO A 28 2.767 -0.216 -2.649 1.00 0.00 C ATOM 386 O PRO A 28 1.660 -0.284 -3.190 1.00 0.00 O ATOM 387 CB PRO A 28 3.910 2.026 -2.714 1.00 0.00 C ATOM 388 CG PRO A 28 3.245 2.875 -3.740 1.00 0.00 C ATOM 389 CD PRO A 28 3.559 2.247 -5.069 1.00 0.00 C ATOM 0 HA PRO A 28 4.801 0.032 -3.079 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.379 2.071 -1.763 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.929 2.363 -2.526 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.169 2.916 -3.573 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.614 3.900 -3.696 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.756 2.408 -5.788 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.466 2.665 -5.506 1.00 0.00 H new ATOM 397 N ILE A 29 3.069 -0.828 -1.499 1.00 0.00 N ATOM 398 CA ILE A 29 2.098 -1.649 -0.771 1.00 0.00 C ATOM 399 C ILE A 29 1.941 -1.131 0.661 1.00 0.00 C ATOM 400 O ILE A 29 2.867 -0.532 1.219 1.00 0.00 O ATOM 401 CB ILE A 29 2.519 -3.162 -0.748 1.00 0.00 C ATOM 402 CG1 ILE A 29 3.031 -3.652 -2.133 1.00 0.00 C ATOM 403 CG2 ILE A 29 1.380 -4.063 -0.249 1.00 0.00 C ATOM 404 CD1 ILE A 29 2.060 -3.490 -3.305 1.00 0.00 C ATOM 0 H ILE A 29 3.984 -0.769 -1.051 1.00 0.00 H new ATOM 0 HA ILE A 29 1.144 -1.575 -1.293 1.00 0.00 H new ATOM 0 HB ILE A 29 3.347 -3.237 -0.043 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.948 -3.113 -2.370 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.294 -4.706 -2.048 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.711 -5.101 -0.248 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.101 -3.770 0.763 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.518 -3.958 -0.908 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.525 -3.865 -4.217 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.149 -4.054 -3.103 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.814 -2.436 -3.430 1.00 0.00 H new ATOM 416 N CYS A 30 0.761 -1.373 1.242 1.00 0.00 N ATOM 417 CA CYS A 30 0.455 -0.948 2.605 1.00 0.00 C ATOM 418 C CYS A 30 0.871 -2.025 3.618 1.00 0.00 C ATOM 419 O CYS A 30 0.373 -3.156 3.571 1.00 0.00 O ATOM 420 CB CYS A 30 -1.045 -0.658 2.728 1.00 0.00 C ATOM 421 SG CYS A 30 -1.524 1.051 2.311 1.00 0.00 S ATOM 0 H CYS A 30 -0.003 -1.867 0.780 1.00 0.00 H new ATOM 0 HA CYS A 30 1.018 -0.041 2.824 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.589 -1.343 2.077 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.360 -0.871 3.749 1.00 0.00 H new ATOM 426 N GLY A 31 1.794 -1.662 4.519 1.00 0.00 N ATOM 427 CA GLY A 31 2.276 -2.597 5.528 1.00 0.00 C ATOM 428 C GLY A 31 2.762 -1.916 6.794 1.00 0.00 C ATOM 429 O GLY A 31 3.325 -0.819 6.736 1.00 0.00 O ATOM 0 H GLY A 31 2.215 -0.734 4.565 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.475 -3.292 5.782 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.089 -3.188 5.107 1.00 0.00 H new ATOM 433 N VAL A 32 2.546 -2.578 7.938 1.00 0.00 N ATOM 434 CA VAL A 32 2.968 -2.057 9.246 1.00 0.00 C ATOM 435 C VAL A 32 4.354 -2.591 9.631 1.00 0.00 C ATOM 436 O VAL A 32 5.304 -1.781 9.678 1.00 0.00 O ATOM 437 CB VAL A 32 1.953 -2.375 10.392 1.00 0.00 C ATOM 438 CG1 VAL A 32 0.821 -1.358 10.416 1.00 0.00 C ATOM 439 CG2 VAL A 32 1.377 -3.790 10.282 1.00 0.00 C ATOM 440 OXT VAL A 32 4.477 -3.812 9.871 1.00 0.00 O ATOM 0 H VAL A 32 2.078 -3.483 7.984 1.00 0.00 H new ATOM 0 HA VAL A 32 3.007 -0.974 9.134 1.00 0.00 H new ATOM 0 HB VAL A 32 2.511 -2.313 11.327 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.129 -1.602 11.222 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.231 -0.361 10.579 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.291 -1.381 9.464 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.678 -3.963 11.100 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.856 -3.898 9.331 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.187 -4.518 10.337 1.00 0.00 H new TER 450 VAL A 32