USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 191 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 NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 300 ZNZN :(H bumps) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 46:sc= 0.209 USER MOD Single : A 17 LYS NZ :NH3+ 159:sc= -1.61! (180deg=-2.3!) USER MOD Single : A 22 THR OG1 : rot 140:sc= -0.34 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 9 -12.360 -6.403 3.823 1.00 0.00 N ATOM 2 CA LYS A 9 -11.586 -5.272 3.237 1.00 0.00 C ATOM 3 C LYS A 9 -12.184 -4.902 1.882 1.00 0.00 C ATOM 4 O LYS A 9 -12.794 -5.737 1.214 1.00 0.00 O ATOM 5 CB LYS A 9 -10.117 -5.695 3.072 1.00 0.00 C ATOM 6 CG LYS A 9 -9.211 -4.451 2.971 1.00 0.00 C ATOM 7 CD LYS A 9 -8.825 -3.959 4.373 1.00 0.00 C ATOM 8 CE LYS A 9 -7.826 -2.807 4.251 1.00 0.00 C ATOM 9 NZ LYS A 9 -7.355 -2.412 5.608 1.00 0.00 N ATOM 0 HA LYS A 9 -11.635 -4.405 3.896 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.811 -6.309 3.919 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.006 -6.308 2.178 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -8.313 -4.692 2.402 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.728 -3.659 2.430 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.713 -3.629 4.912 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.388 -4.775 4.949 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.980 -3.109 3.634 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.294 -1.957 3.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -6.676 -1.629 5.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.167 -2.107 6.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.893 -3.224 6.065 1.00 0.00 H new ATOM 23 N ILE A 10 -12.008 -3.642 1.484 1.00 0.00 N ATOM 24 CA ILE A 10 -12.535 -3.162 0.209 1.00 0.00 C ATOM 25 C ILE A 10 -11.542 -2.209 -0.454 1.00 0.00 C ATOM 26 O ILE A 10 -11.234 -1.143 0.077 1.00 0.00 O ATOM 27 CB ILE A 10 -13.875 -2.451 0.447 1.00 0.00 C ATOM 28 CG1 ILE A 10 -14.599 -2.238 -0.897 1.00 0.00 C ATOM 29 CG2 ILE A 10 -13.645 -1.091 1.129 1.00 0.00 C ATOM 30 CD1 ILE A 10 -15.048 -3.582 -1.498 1.00 0.00 C ATOM 0 H ILE A 10 -11.506 -2.938 2.025 1.00 0.00 H new ATOM 0 HA ILE A 10 -12.690 -4.011 -0.456 1.00 0.00 H new ATOM 0 HB ILE A 10 -14.490 -3.073 1.097 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -15.466 -1.593 -0.750 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -13.936 -1.726 -1.595 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -14.604 -0.599 1.291 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -13.149 -1.244 2.087 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -13.019 -0.466 0.492 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -15.556 -3.405 -2.446 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -14.176 -4.215 -1.666 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -15.730 -4.079 -0.808 1.00 0.00 H new ATOM 42 N VAL A 11 -11.040 -2.610 -1.620 1.00 0.00 N ATOM 43 CA VAL A 11 -10.076 -1.796 -2.366 1.00 0.00 C ATOM 44 C VAL A 11 -10.745 -1.119 -3.544 1.00 0.00 C ATOM 45 O VAL A 11 -11.417 -1.758 -4.355 1.00 0.00 O ATOM 46 CB VAL A 11 -8.918 -2.664 -2.860 1.00 0.00 C ATOM 47 CG1 VAL A 11 -9.455 -3.814 -3.715 1.00 0.00 C ATOM 48 CG2 VAL A 11 -7.964 -1.811 -3.700 1.00 0.00 C ATOM 0 H VAL A 11 -11.283 -3.492 -2.070 1.00 0.00 H new ATOM 0 HA VAL A 11 -9.688 -1.030 -1.695 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.387 -3.073 -2.001 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -8.624 -4.428 -4.063 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -10.132 -4.425 -3.119 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -9.992 -3.410 -4.573 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -7.138 -2.429 -4.053 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -8.501 -1.400 -4.555 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -7.573 -0.996 -3.091 1.00 0.00 H new ATOM 58 N SER A 12 -10.543 0.184 -3.630 1.00 0.00 N ATOM 59 CA SER A 12 -11.111 0.971 -4.708 1.00 0.00 C ATOM 60 C SER A 12 -10.361 2.283 -4.858 1.00 0.00 C ATOM 61 O SER A 12 -10.263 3.074 -3.922 1.00 0.00 O ATOM 62 CB SER A 12 -12.584 1.258 -4.450 1.00 0.00 C ATOM 63 OG SER A 12 -12.739 1.793 -3.142 1.00 0.00 O ATOM 0 H SER A 12 -9.988 0.720 -2.963 1.00 0.00 H new ATOM 0 HA SER A 12 -11.018 0.394 -5.628 1.00 0.00 H new ATOM 0 HB2 SER A 12 -12.964 1.962 -5.190 1.00 0.00 H new ATOM 0 HB3 SER A 12 -13.167 0.343 -4.552 1.00 0.00 H new ATOM 0 HG SER A 12 -12.063 2.486 -2.990 1.00 0.00 H new ATOM 69 N CYS A 13 -9.842 2.497 -6.051 1.00 0.00 N ATOM 70 CA CYS A 13 -9.099 3.711 -6.352 1.00 0.00 C ATOM 71 C CYS A 13 -10.039 4.912 -6.349 1.00 0.00 C ATOM 72 O CYS A 13 -11.247 4.756 -6.162 1.00 0.00 O ATOM 73 CB CYS A 13 -8.429 3.571 -7.718 1.00 0.00 C ATOM 74 SG CYS A 13 -7.157 4.842 -7.913 1.00 0.00 S ATOM 0 H CYS A 13 -9.920 1.845 -6.832 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.334 3.865 -5.591 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.984 2.581 -7.815 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.173 3.664 -8.509 1.00 0.00 H new ATOM 79 N ARG A 14 -9.489 6.112 -6.551 1.00 0.00 N ATOM 80 CA ARG A 14 -10.307 7.335 -6.562 1.00 0.00 C ATOM 81 C ARG A 14 -10.079 8.127 -7.846 1.00 0.00 C ATOM 82 O ARG A 14 -10.876 8.998 -8.199 1.00 0.00 O ATOM 83 CB ARG A 14 -9.965 8.207 -5.347 1.00 0.00 C ATOM 84 CG ARG A 14 -8.579 8.840 -5.522 1.00 0.00 C ATOM 85 CD ARG A 14 -8.129 9.474 -4.201 1.00 0.00 C ATOM 86 NE ARG A 14 -7.095 10.472 -4.449 1.00 0.00 N ATOM 87 CZ ARG A 14 -7.379 11.619 -5.057 1.00 0.00 C ATOM 88 NH1 ARG A 14 -8.601 11.867 -5.445 1.00 0.00 N ATOM 89 NH2 ARG A 14 -6.438 12.497 -5.269 1.00 0.00 N ATOM 0 H ARG A 14 -8.493 6.266 -6.708 1.00 0.00 H new ATOM 0 HA ARG A 14 -11.357 7.045 -6.514 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -10.717 8.987 -5.227 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -9.985 7.603 -4.440 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.860 8.083 -5.837 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -8.610 9.596 -6.307 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.980 9.938 -3.703 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.748 8.704 -3.530 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.137 10.286 -4.151 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.337 11.180 -5.281 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.819 12.747 -5.912 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.483 12.304 -4.968 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.657 13.377 -5.736 1.00 0.00 H new ATOM 103 N ILE A 15 -8.988 7.822 -8.537 1.00 0.00 N ATOM 104 CA ILE A 15 -8.657 8.513 -9.781 1.00 0.00 C ATOM 105 C ILE A 15 -9.283 7.795 -10.971 1.00 0.00 C ATOM 106 O ILE A 15 -9.665 8.423 -11.958 1.00 0.00 O ATOM 107 CB ILE A 15 -7.138 8.557 -9.958 1.00 0.00 C ATOM 108 CG1 ILE A 15 -6.492 9.233 -8.738 1.00 0.00 C ATOM 109 CG2 ILE A 15 -6.797 9.348 -11.223 1.00 0.00 C ATOM 110 CD1 ILE A 15 -5.008 8.873 -8.684 1.00 0.00 C ATOM 0 H ILE A 15 -8.318 7.104 -8.260 1.00 0.00 H new ATOM 0 HA ILE A 15 -9.051 9.528 -9.731 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.755 7.541 -10.049 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -6.613 10.314 -8.801 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -6.989 8.910 -7.824 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -5.715 9.381 -11.351 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -7.250 8.864 -12.088 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -7.182 10.364 -11.132 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -4.549 9.352 -7.819 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.899 7.792 -8.601 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.516 9.218 -9.594 1.00 0.00 H new ATOM 122 N CYS A 16 -9.377 6.470 -10.871 1.00 0.00 N ATOM 123 CA CYS A 16 -9.947 5.655 -11.943 1.00 0.00 C ATOM 124 C CYS A 16 -10.915 4.614 -11.381 1.00 0.00 C ATOM 125 O CYS A 16 -11.726 4.054 -12.118 1.00 0.00 O ATOM 126 CB CYS A 16 -8.820 4.952 -12.695 1.00 0.00 C ATOM 127 SG CYS A 16 -8.065 3.708 -11.621 1.00 0.00 S ATOM 0 H CYS A 16 -9.066 5.938 -10.058 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.499 6.306 -12.621 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.209 4.481 -13.598 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.071 5.678 -13.011 1.00 0.00 H new ATOM 132 N LYS A 17 -10.826 4.357 -10.076 1.00 0.00 N ATOM 133 CA LYS A 17 -11.701 3.383 -9.436 1.00 0.00 C ATOM 134 C LYS A 17 -11.482 1.995 -10.031 1.00 0.00 C ATOM 135 O LYS A 17 -12.438 1.286 -10.345 1.00 0.00 O ATOM 136 CB LYS A 17 -13.167 3.791 -9.603 1.00 0.00 C ATOM 137 CG LYS A 17 -13.343 5.271 -9.243 1.00 0.00 C ATOM 138 CD LYS A 17 -14.774 5.716 -9.566 1.00 0.00 C ATOM 139 CE LYS A 17 -15.782 4.844 -8.811 1.00 0.00 C ATOM 140 NZ LYS A 17 -15.259 4.529 -7.451 1.00 0.00 N ATOM 0 H LYS A 17 -10.161 4.808 -9.448 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.459 3.354 -8.374 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.487 3.618 -10.631 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -13.800 3.175 -8.964 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -13.135 5.425 -8.184 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -12.629 5.878 -9.800 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -14.908 6.762 -9.290 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -14.952 5.644 -10.639 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -16.738 5.362 -8.732 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -15.964 3.922 -9.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -16.048 4.260 -6.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -14.583 3.741 -7.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -14.780 5.366 -7.061 1.00 0.00 H new ATOM 154 N GLY A 18 -10.215 1.615 -10.181 1.00 0.00 N ATOM 155 CA GLY A 18 -9.872 0.307 -10.736 1.00 0.00 C ATOM 156 C GLY A 18 -9.767 -0.741 -9.634 1.00 0.00 C ATOM 157 O GLY A 18 -10.675 -0.889 -8.816 1.00 0.00 O ATOM 0 H GLY A 18 -9.412 2.191 -9.927 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -10.629 0.005 -11.460 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -8.926 0.372 -11.273 1.00 0.00 H new ATOM 161 N ASP A 19 -8.649 -1.469 -9.617 1.00 0.00 N ATOM 162 CA ASP A 19 -8.420 -2.512 -8.614 1.00 0.00 C ATOM 163 C ASP A 19 -7.127 -2.243 -7.849 1.00 0.00 C ATOM 164 O ASP A 19 -6.177 -3.023 -7.921 1.00 0.00 O ATOM 165 CB ASP A 19 -8.332 -3.876 -9.299 1.00 0.00 C ATOM 166 CG ASP A 19 -7.102 -3.930 -10.200 1.00 0.00 C ATOM 167 OD1 ASP A 19 -6.670 -2.879 -10.642 1.00 0.00 O ATOM 168 OD2 ASP A 19 -6.610 -5.021 -10.432 1.00 0.00 O ATOM 0 H ASP A 19 -7.888 -1.356 -10.286 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.253 -2.508 -7.911 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -8.279 -4.666 -8.549 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.232 -4.055 -9.887 1.00 0.00 H new ATOM 173 N HIS A 20 -7.101 -1.135 -7.113 1.00 0.00 N ATOM 174 CA HIS A 20 -5.926 -0.769 -6.335 1.00 0.00 C ATOM 175 C HIS A 20 -6.174 0.538 -5.591 1.00 0.00 C ATOM 176 O HIS A 20 -6.789 1.460 -6.123 1.00 0.00 O ATOM 177 CB HIS A 20 -4.709 -0.613 -7.254 1.00 0.00 C ATOM 178 CG HIS A 20 -5.099 0.169 -8.478 1.00 0.00 C ATOM 179 ND1 HIS A 20 -5.195 -0.419 -9.729 1.00 0.00 N ATOM 180 CD2 HIS A 20 -5.413 1.494 -8.661 1.00 0.00 C ATOM 181 CE1 HIS A 20 -5.553 0.540 -10.602 1.00 0.00 C ATOM 182 NE2 HIS A 20 -5.698 1.725 -10.003 1.00 0.00 N ATOM 0 H HIS A 20 -7.878 -0.479 -7.040 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.729 -1.561 -5.612 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.904 -0.103 -6.725 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -4.330 -1.594 -7.542 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -5.025 -1.401 -9.948 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -5.435 2.242 -7.882 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.705 0.372 -11.658 1.00 0.00 H new ATOM 189 N TRP A 21 -5.693 0.607 -4.359 1.00 0.00 N ATOM 190 CA TRP A 21 -5.867 1.807 -3.550 1.00 0.00 C ATOM 191 C TRP A 21 -5.330 3.029 -4.290 1.00 0.00 C ATOM 192 O TRP A 21 -4.863 2.924 -5.424 1.00 0.00 O ATOM 193 CB TRP A 21 -5.130 1.649 -2.215 1.00 0.00 C ATOM 194 CG TRP A 21 -5.896 0.724 -1.323 1.00 0.00 C ATOM 195 CD1 TRP A 21 -5.693 -0.610 -1.231 1.00 0.00 C ATOM 196 CD2 TRP A 21 -6.977 1.040 -0.400 1.00 0.00 C ATOM 197 NE1 TRP A 21 -6.583 -1.134 -0.310 1.00 0.00 N ATOM 198 CE2 TRP A 21 -7.395 -0.156 0.231 1.00 0.00 C ATOM 199 CE3 TRP A 21 -7.631 2.236 -0.051 1.00 0.00 C ATOM 200 CZ2 TRP A 21 -8.424 -0.166 1.172 1.00 0.00 C ATOM 201 CZ3 TRP A 21 -8.667 2.230 0.897 1.00 0.00 C ATOM 202 CH2 TRP A 21 -9.062 1.031 1.508 1.00 0.00 C ATOM 0 H TRP A 21 -5.183 -0.147 -3.899 1.00 0.00 H new ATOM 0 HA TRP A 21 -6.931 1.947 -3.361 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -4.127 1.257 -2.386 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -5.015 2.621 -1.735 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -4.957 -1.174 -1.785 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -6.633 -2.122 -0.061 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -7.334 3.165 -0.515 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -8.726 -1.092 1.638 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -9.162 3.154 1.157 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -9.858 1.033 2.237 1.00 0.00 H new ATOM 213 N THR A 22 -5.398 4.186 -3.639 1.00 0.00 N ATOM 214 CA THR A 22 -4.914 5.420 -4.244 1.00 0.00 C ATOM 215 C THR A 22 -3.389 5.444 -4.257 1.00 0.00 C ATOM 216 O THR A 22 -2.772 5.822 -5.253 1.00 0.00 O ATOM 217 CB THR A 22 -5.437 6.627 -3.461 1.00 0.00 C ATOM 218 OG1 THR A 22 -6.846 6.517 -3.315 1.00 0.00 O ATOM 219 CG2 THR A 22 -5.099 7.915 -4.213 1.00 0.00 C ATOM 0 H THR A 22 -5.781 4.294 -2.700 1.00 0.00 H new ATOM 0 HA THR A 22 -5.278 5.468 -5.270 1.00 0.00 H new ATOM 0 HB THR A 22 -4.968 6.653 -2.477 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.105 6.803 -2.414 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.473 8.772 -3.653 1.00 0.00 H new ATOM 0 HG22 THR A 22 -4.018 7.998 -4.325 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.565 7.894 -5.198 1.00 0.00 H new ATOM 227 N THR A 23 -2.788 5.038 -3.144 1.00 0.00 N ATOM 228 CA THR A 23 -1.335 5.018 -3.037 1.00 0.00 C ATOM 229 C THR A 23 -0.730 4.112 -4.104 1.00 0.00 C ATOM 230 O THR A 23 0.490 3.983 -4.204 1.00 0.00 O ATOM 231 CB THR A 23 -0.920 4.524 -1.649 1.00 0.00 C ATOM 232 OG1 THR A 23 -1.388 3.195 -1.462 1.00 0.00 O ATOM 233 CG2 THR A 23 -1.523 5.435 -0.580 1.00 0.00 C ATOM 0 H THR A 23 -3.281 4.721 -2.309 1.00 0.00 H new ATOM 0 HA THR A 23 -0.965 6.032 -3.187 1.00 0.00 H new ATOM 0 HB THR A 23 0.167 4.542 -1.566 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.122 2.876 -0.574 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.227 5.082 0.408 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.163 6.454 -0.725 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.610 5.420 -0.660 1.00 0.00 H new ATOM 241 N ARG A 24 -1.592 3.480 -4.902 1.00 0.00 N ATOM 242 CA ARG A 24 -1.132 2.581 -5.963 1.00 0.00 C ATOM 243 C ARG A 24 -2.027 2.700 -7.197 1.00 0.00 C ATOM 244 O ARG A 24 -2.614 1.717 -7.649 1.00 0.00 O ATOM 245 CB ARG A 24 -1.128 1.134 -5.447 1.00 0.00 C ATOM 246 CG ARG A 24 -2.317 0.926 -4.507 1.00 0.00 C ATOM 247 CD ARG A 24 -2.475 -0.565 -4.204 1.00 0.00 C ATOM 248 NE ARG A 24 -1.331 -1.047 -3.439 1.00 0.00 N ATOM 249 CZ ARG A 24 -1.320 -2.269 -2.915 1.00 0.00 C ATOM 250 NH1 ARG A 24 -2.345 -3.059 -3.082 1.00 0.00 N ATOM 251 NH2 ARG A 24 -0.284 -2.678 -2.235 1.00 0.00 N ATOM 0 H ARG A 24 -2.606 3.572 -4.835 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.119 2.864 -6.249 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.186 0.438 -6.284 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.195 0.926 -4.923 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.164 1.481 -3.582 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.228 1.313 -4.964 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.394 -0.734 -3.643 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.562 -1.126 -5.135 1.00 0.00 H new ATOM 0 HE ARG A 24 -0.525 -0.436 -3.304 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.154 -2.739 -3.614 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.337 -3.997 -2.680 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.517 -2.060 -2.105 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -0.276 -3.615 -1.833 1.00 0.00 H new ATOM 265 N CYS A 25 -2.113 3.912 -7.749 1.00 0.00 N ATOM 266 CA CYS A 25 -2.923 4.160 -8.945 1.00 0.00 C ATOM 267 C CYS A 25 -2.010 4.377 -10.157 1.00 0.00 C ATOM 268 O CYS A 25 -1.429 5.451 -10.297 1.00 0.00 O ATOM 269 CB CYS A 25 -3.783 5.410 -8.748 1.00 0.00 C ATOM 270 SG CYS A 25 -4.651 5.784 -10.293 1.00 0.00 S ATOM 0 H CYS A 25 -1.633 4.736 -7.388 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.565 3.295 -9.114 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.501 5.249 -7.943 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.158 6.254 -8.454 1.00 0.00 H new ATOM 275 N PRO A 26 -1.852 3.405 -11.031 1.00 0.00 N ATOM 276 CA PRO A 26 -0.969 3.557 -12.220 1.00 0.00 C ATOM 277 C PRO A 26 -1.659 4.321 -13.352 1.00 0.00 C ATOM 278 O PRO A 26 -1.526 3.969 -14.524 1.00 0.00 O ATOM 279 CB PRO A 26 -0.665 2.110 -12.617 1.00 0.00 C ATOM 280 CG PRO A 26 -1.885 1.340 -12.215 1.00 0.00 C ATOM 281 CD PRO A 26 -2.481 2.067 -10.997 1.00 0.00 C ATOM 0 HA PRO A 26 -0.072 4.138 -12.007 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -0.478 2.024 -13.687 1.00 0.00 H new ATOM 0 HB3 PRO A 26 0.224 1.738 -12.107 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -2.605 1.300 -13.033 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -1.629 0.311 -11.965 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.567 2.135 -11.066 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -2.253 1.543 -10.069 1.00 0.00 H new ATOM 289 N TYR A 27 -2.392 5.374 -12.990 1.00 0.00 N ATOM 290 CA TYR A 27 -3.094 6.187 -13.984 1.00 0.00 C ATOM 291 C TYR A 27 -3.225 7.631 -13.510 1.00 0.00 C ATOM 292 O TYR A 27 -4.052 8.386 -14.020 1.00 0.00 O ATOM 293 CB TYR A 27 -4.485 5.613 -14.249 1.00 0.00 C ATOM 294 CG TYR A 27 -4.363 4.188 -14.743 1.00 0.00 C ATOM 295 CD1 TYR A 27 -3.739 3.925 -15.969 1.00 0.00 C ATOM 296 CD2 TYR A 27 -4.874 3.129 -13.978 1.00 0.00 C ATOM 297 CE1 TYR A 27 -3.624 2.607 -16.429 1.00 0.00 C ATOM 298 CE2 TYR A 27 -4.758 1.812 -14.440 1.00 0.00 C ATOM 299 CZ TYR A 27 -4.134 1.552 -15.665 1.00 0.00 C ATOM 300 OH TYR A 27 -4.019 0.253 -16.118 1.00 0.00 O ATOM 0 H TYR A 27 -2.515 5.682 -12.025 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.511 6.170 -14.905 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.081 5.642 -13.337 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -5.005 6.221 -14.989 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -3.346 4.739 -16.560 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -5.357 3.329 -13.033 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -3.141 2.405 -17.374 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.150 0.997 -13.850 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.424 -0.357 -15.467 1.00 0.00 H new ATOM 310 N LYS A 28 -2.404 8.010 -12.538 1.00 0.00 N ATOM 311 CA LYS A 28 -2.443 9.373 -12.015 1.00 0.00 C ATOM 312 C LYS A 28 -1.928 10.366 -13.055 1.00 0.00 C ATOM 313 O LYS A 28 -1.656 11.524 -12.741 1.00 0.00 O ATOM 314 CB LYS A 28 -1.609 9.479 -10.723 1.00 0.00 C ATOM 315 CG LYS A 28 -0.340 8.619 -10.828 1.00 0.00 C ATOM 316 CD LYS A 28 0.423 8.949 -12.113 1.00 0.00 C ATOM 317 CE LYS A 28 1.828 8.349 -12.039 1.00 0.00 C ATOM 318 NZ LYS A 28 2.508 8.510 -13.354 1.00 0.00 N ATOM 0 H LYS A 28 -1.711 7.403 -12.100 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.480 9.619 -11.785 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.336 10.519 -10.544 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.206 9.154 -9.871 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.299 8.795 -9.963 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.607 7.562 -10.817 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.109 8.551 -12.977 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.484 10.029 -12.246 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.405 8.843 -11.257 1.00 0.00 H new ATOM 0 HE3 LYS A 28 1.770 7.293 -11.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.463 8.102 -13.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.961 8.020 -14.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.576 9.521 -13.588 1.00 0.00 H new ATOM 332 N ASP A 29 -1.792 9.900 -14.289 1.00 0.00 N ATOM 333 CA ASP A 29 -1.307 10.732 -15.368 1.00 0.00 C ATOM 334 C ASP A 29 -2.224 11.931 -15.586 1.00 0.00 C ATOM 335 O ASP A 29 -1.961 12.791 -16.425 1.00 0.00 O ATOM 336 CB ASP A 29 -1.213 9.875 -16.631 1.00 0.00 C ATOM 337 CG ASP A 29 -2.573 9.754 -17.321 1.00 0.00 C ATOM 338 OD1 ASP A 29 -3.061 10.762 -17.804 1.00 0.00 O ATOM 339 OD2 ASP A 29 -3.102 8.656 -17.357 1.00 0.00 O ATOM 0 H ASP A 29 -2.014 8.943 -14.563 1.00 0.00 H new ATOM 0 HA ASP A 29 -0.322 11.125 -15.117 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -0.491 10.315 -17.319 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -0.844 8.882 -16.373 1.00 0.00 H new ATOM 344 N THR A 30 -3.299 11.967 -14.816 1.00 0.00 N ATOM 345 CA THR A 30 -4.276 13.053 -14.905 1.00 0.00 C ATOM 346 C THR A 30 -3.983 14.122 -13.857 1.00 0.00 C ATOM 347 O THR A 30 -4.167 15.314 -14.105 1.00 0.00 O ATOM 348 CB THR A 30 -5.686 12.501 -14.689 1.00 0.00 C ATOM 349 OG1 THR A 30 -6.629 13.558 -14.801 1.00 0.00 O ATOM 350 CG2 THR A 30 -5.784 11.871 -13.300 1.00 0.00 C ATOM 0 H THR A 30 -3.522 11.257 -14.119 1.00 0.00 H new ATOM 0 HA THR A 30 -4.207 13.501 -15.896 1.00 0.00 H new ATOM 0 HB THR A 30 -5.898 11.743 -15.443 1.00 0.00 H new ATOM 0 HG1 THR A 30 -7.533 13.206 -14.664 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.790 11.479 -13.149 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.061 11.059 -13.217 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.571 12.625 -12.543 1.00 0.00 H new ATOM 358 N LEU A 31 -3.526 13.688 -12.687 1.00 0.00 N ATOM 359 CA LEU A 31 -3.213 14.620 -11.609 1.00 0.00 C ATOM 360 C LEU A 31 -2.126 15.598 -12.047 1.00 0.00 C ATOM 361 O LEU A 31 -0.959 15.230 -12.170 1.00 0.00 O ATOM 362 CB LEU A 31 -2.743 13.844 -10.368 1.00 0.00 C ATOM 363 CG LEU A 31 -2.846 14.735 -9.109 1.00 0.00 C ATOM 364 CD1 LEU A 31 -4.250 14.626 -8.498 1.00 0.00 C ATOM 365 CD2 LEU A 31 -1.816 14.281 -8.067 1.00 0.00 C ATOM 0 H LEU A 31 -3.365 12.706 -12.462 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.113 15.184 -11.364 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -3.350 12.948 -10.239 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.713 13.514 -10.505 1.00 0.00 H new ATOM 0 HG LEU A 31 -2.653 15.768 -9.397 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -4.311 15.258 -7.612 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -4.991 14.952 -9.228 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -4.446 13.591 -8.220 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.892 14.912 -7.181 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.010 13.244 -7.792 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.813 14.364 -8.486 1.00 0.00 H new ATOM 377 N GLY A 32 -2.521 16.845 -12.282 1.00 0.00 N ATOM 378 CA GLY A 32 -1.573 17.869 -12.707 1.00 0.00 C ATOM 379 C GLY A 32 -2.298 19.151 -13.099 1.00 0.00 C ATOM 380 O GLY A 32 -2.854 19.788 -12.219 1.00 0.00 O ATOM 0 H GLY A 32 -3.483 17.169 -12.186 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.869 18.076 -11.901 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -0.990 17.503 -13.552 1.00 0.00 H new TER 384 GLY A 32 HETATM 385 ZN ZN A 300 -6.357 3.989 -10.215 1.00 0.00 ZN