USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 171 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 1 PHE N :NH3+ -120:sc= 0.103 (180deg=0) USER MOD Set 1.2: A 5 CYS SG : rot -102:sc= 0.356 USER MOD Set 1.3: A 6 TYR OH : rot 180:sc= -0.0162 USER MOD Set 1.4: A 10 CYS SG : rot 84:sc= -1.37 USER MOD Set 1.5: A 19 HIS : no HE2:sc= -3.65! K(o=-9.8!,f=-11) USER MOD Set 1.6: A 22 HIS : no HE2:sc= -2.25 K(o=-9.8,f=-12) USER MOD Set 1.7: A 23 CYS SG : rot -167:sc= -2.97! USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 165:sc= -0.0102 (180deg=-0.224) USER MOD Single : A 15 ASN : amide:sc= -0.46 X(o=-0.46,f=-0.3) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -2.156 1.715 4.264 1.00 0.00 N ATOM 2 CA PHE A 1 -2.641 0.400 4.758 1.00 0.00 C ATOM 3 C PHE A 1 -3.048 -0.508 3.603 1.00 0.00 C ATOM 4 O PHE A 1 -3.938 -0.174 2.821 1.00 0.00 O ATOM 5 CB PHE A 1 -3.833 0.639 5.687 1.00 0.00 C ATOM 6 CG PHE A 1 -3.449 0.776 7.133 1.00 0.00 C ATOM 7 CD1 PHE A 1 -2.654 -0.180 7.745 1.00 0.00 C ATOM 8 CD2 PHE A 1 -3.884 1.858 7.879 1.00 0.00 C ATOM 9 CE1 PHE A 1 -2.299 -0.056 9.075 1.00 0.00 C ATOM 10 CE2 PHE A 1 -3.534 1.987 9.209 1.00 0.00 C ATOM 11 CZ PHE A 1 -2.740 1.028 9.809 1.00 0.00 C ATOM 0 H1 PHE A 1 -1.173 1.861 4.572 1.00 0.00 H new ATOM 0 H2 PHE A 1 -2.199 1.733 3.225 1.00 0.00 H new ATOM 0 H3 PHE A 1 -2.755 2.473 4.649 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.836 -0.098 5.298 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -4.354 1.543 5.371 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -4.536 -0.188 5.583 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -2.308 -1.031 7.177 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -4.505 2.611 7.415 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -1.677 -0.806 9.540 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -3.880 2.836 9.779 1.00 0.00 H new ATOM 0 HZ PHE A 1 -2.465 1.126 10.849 1.00 0.00 H new ATOM 23 N VAL A 2 -2.387 -1.657 3.499 1.00 0.00 N ATOM 24 CA VAL A 2 -2.680 -2.613 2.438 1.00 0.00 C ATOM 25 C VAL A 2 -4.139 -3.057 2.484 1.00 0.00 C ATOM 26 O VAL A 2 -4.737 -3.367 1.454 1.00 0.00 O ATOM 27 CB VAL A 2 -1.769 -3.855 2.535 1.00 0.00 C ATOM 28 CG1 VAL A 2 -1.993 -4.584 3.851 1.00 0.00 C ATOM 29 CG2 VAL A 2 -2.003 -4.785 1.354 1.00 0.00 C ATOM 0 H VAL A 2 -1.646 -1.948 4.136 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.490 -2.106 1.492 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.731 -3.522 2.505 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.341 -5.456 3.899 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.766 -3.915 4.681 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.033 -4.904 3.917 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -1.351 -5.654 1.441 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.043 -5.110 1.348 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -1.782 -4.257 0.426 1.00 0.00 H new ATOM 39 N SER A 3 -4.706 -3.086 3.686 1.00 0.00 N ATOM 40 CA SER A 3 -6.094 -3.491 3.867 1.00 0.00 C ATOM 41 C SER A 3 -7.043 -2.496 3.205 1.00 0.00 C ATOM 42 O SER A 3 -8.127 -2.865 2.751 1.00 0.00 O ATOM 43 CB SER A 3 -6.422 -3.614 5.355 1.00 0.00 C ATOM 44 OG SER A 3 -7.694 -4.208 5.551 1.00 0.00 O ATOM 0 H SER A 3 -4.225 -2.834 4.549 1.00 0.00 H new ATOM 0 HA SER A 3 -6.227 -4.463 3.392 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.658 -4.213 5.851 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.403 -2.627 5.817 1.00 0.00 H new ATOM 0 HG SER A 3 -7.879 -4.276 6.511 1.00 0.00 H new ATOM 50 N THR A 4 -6.631 -1.234 3.156 1.00 0.00 N ATOM 51 CA THR A 4 -7.445 -0.187 2.550 1.00 0.00 C ATOM 52 C THR A 4 -6.837 0.289 1.234 1.00 0.00 C ATOM 53 O THR A 4 -7.040 1.432 0.824 1.00 0.00 O ATOM 54 CB THR A 4 -7.592 0.993 3.512 1.00 0.00 C ATOM 55 OG1 THR A 4 -7.765 0.537 4.842 1.00 0.00 O ATOM 56 CG2 THR A 4 -8.764 1.893 3.181 1.00 0.00 C ATOM 0 H THR A 4 -5.738 -0.911 3.529 1.00 0.00 H new ATOM 0 HA THR A 4 -8.430 -0.605 2.342 1.00 0.00 H new ATOM 0 HB THR A 4 -6.672 1.567 3.407 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.855 1.306 5.442 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.811 2.709 3.902 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.638 2.301 2.178 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.689 1.317 3.224 1.00 0.00 H new ATOM 64 N CYS A 5 -6.090 -0.592 0.575 1.00 0.00 N ATOM 65 CA CYS A 5 -5.457 -0.257 -0.695 1.00 0.00 C ATOM 66 C CYS A 5 -6.505 0.004 -1.772 1.00 0.00 C ATOM 67 O CYS A 5 -7.637 -0.472 -1.680 1.00 0.00 O ATOM 68 CB CYS A 5 -4.524 -1.387 -1.136 1.00 0.00 C ATOM 69 SG CYS A 5 -3.689 -1.085 -2.728 1.00 0.00 S ATOM 0 H CYS A 5 -5.909 -1.542 0.899 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.873 0.653 -0.554 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.769 -1.541 -0.365 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -5.099 -2.310 -1.209 1.00 0.00 H new ATOM 0 HG CYS A 5 -4.282 -1.763 -3.665 1.00 0.00 H new ATOM 74 N TYR A 6 -6.122 0.766 -2.791 1.00 0.00 N ATOM 75 CA TYR A 6 -7.029 1.092 -3.885 1.00 0.00 C ATOM 76 C TYR A 6 -6.813 0.158 -5.071 1.00 0.00 C ATOM 77 O TYR A 6 -7.769 -0.373 -5.638 1.00 0.00 O ATOM 78 CB TYR A 6 -6.833 2.544 -4.322 1.00 0.00 C ATOM 79 CG TYR A 6 -5.424 2.857 -4.773 1.00 0.00 C ATOM 80 CD1 TYR A 6 -5.048 2.701 -6.102 1.00 0.00 C ATOM 81 CD2 TYR A 6 -4.469 3.307 -3.870 1.00 0.00 C ATOM 82 CE1 TYR A 6 -3.761 2.985 -6.518 1.00 0.00 C ATOM 83 CE2 TYR A 6 -3.180 3.594 -4.278 1.00 0.00 C ATOM 84 CZ TYR A 6 -2.832 3.430 -5.602 1.00 0.00 C ATOM 85 OH TYR A 6 -1.549 3.715 -6.012 1.00 0.00 O ATOM 0 H TYR A 6 -5.190 1.169 -2.882 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.050 0.962 -3.526 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -7.523 2.766 -5.136 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.095 3.202 -3.494 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.774 2.352 -6.822 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.738 3.435 -2.832 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.485 2.859 -7.554 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.450 3.945 -3.564 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.020 4.018 -5.245 1.00 0.00 H new ATOM 95 N LEU A 7 -5.552 -0.039 -5.442 1.00 0.00 N ATOM 96 CA LEU A 7 -5.212 -0.909 -6.562 1.00 0.00 C ATOM 97 C LEU A 7 -5.107 -2.365 -6.109 1.00 0.00 C ATOM 98 O LEU A 7 -4.653 -2.647 -5.001 1.00 0.00 O ATOM 99 CB LEU A 7 -3.893 -0.465 -7.198 1.00 0.00 C ATOM 100 CG LEU A 7 -2.656 -0.650 -6.319 1.00 0.00 C ATOM 101 CD1 LEU A 7 -2.108 -2.062 -6.459 1.00 0.00 C ATOM 102 CD2 LEU A 7 -1.590 0.375 -6.679 1.00 0.00 C ATOM 0 H LEU A 7 -4.749 0.392 -4.984 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.008 -0.834 -7.303 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.748 -1.021 -8.124 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.974 0.588 -7.468 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.945 -0.496 -5.279 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.228 -2.175 -5.826 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.869 -2.780 -6.153 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.834 -2.244 -7.498 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.716 0.229 -6.044 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.304 0.251 -7.724 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.985 1.379 -6.528 1.00 0.00 H new ATOM 114 N PRO A 8 -5.529 -3.313 -6.966 1.00 0.00 N ATOM 115 CA PRO A 8 -5.480 -4.742 -6.646 1.00 0.00 C ATOM 116 C PRO A 8 -4.069 -5.311 -6.751 1.00 0.00 C ATOM 117 O PRO A 8 -3.132 -4.609 -7.132 1.00 0.00 O ATOM 118 CB PRO A 8 -6.388 -5.364 -7.705 1.00 0.00 C ATOM 119 CG PRO A 8 -6.280 -4.449 -8.875 1.00 0.00 C ATOM 120 CD PRO A 8 -6.087 -3.066 -8.310 1.00 0.00 C ATOM 0 HA PRO A 8 -5.791 -4.946 -5.621 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.066 -6.374 -7.960 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.417 -5.437 -7.352 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.442 -4.730 -9.513 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.178 -4.496 -9.490 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.408 -2.474 -8.923 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.029 -2.519 -8.259 1.00 0.00 H new ATOM 128 N LYS A 9 -3.926 -6.589 -6.414 1.00 0.00 N ATOM 129 CA LYS A 9 -2.629 -7.254 -6.472 1.00 0.00 C ATOM 130 C LYS A 9 -1.624 -6.569 -5.551 1.00 0.00 C ATOM 131 O LYS A 9 -0.478 -6.331 -5.934 1.00 0.00 O ATOM 132 CB LYS A 9 -2.102 -7.265 -7.908 1.00 0.00 C ATOM 133 CG LYS A 9 -2.599 -8.442 -8.730 1.00 0.00 C ATOM 134 CD LYS A 9 -1.584 -9.573 -8.753 1.00 0.00 C ATOM 135 CE LYS A 9 -2.173 -10.839 -9.355 1.00 0.00 C ATOM 136 NZ LYS A 9 -2.902 -10.563 -10.623 1.00 0.00 N ATOM 0 H LYS A 9 -4.692 -7.184 -6.098 1.00 0.00 H new ATOM 0 HA LYS A 9 -2.760 -8.282 -6.134 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -2.396 -6.338 -8.401 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.012 -7.282 -7.886 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.540 -8.805 -8.316 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.804 -8.115 -9.749 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -0.710 -9.267 -9.329 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.242 -9.777 -7.738 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -1.375 -11.557 -9.544 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.853 -11.300 -8.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.067 -11.456 -11.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.815 -10.113 -10.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.334 -9.927 -11.218 1.00 0.00 H new ATOM 150 N CYS A 10 -2.059 -6.256 -4.335 1.00 0.00 N ATOM 151 CA CYS A 10 -1.196 -5.599 -3.360 1.00 0.00 C ATOM 152 C CYS A 10 -1.094 -6.426 -2.081 1.00 0.00 C ATOM 153 O CYS A 10 -0.011 -6.587 -1.519 1.00 0.00 O ATOM 154 CB CYS A 10 -1.725 -4.200 -3.038 1.00 0.00 C ATOM 155 SG CYS A 10 -0.423 -2.937 -2.860 1.00 0.00 S ATOM 0 H CYS A 10 -3.004 -6.447 -4.001 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.200 -5.510 -3.794 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.410 -3.892 -3.827 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.302 -4.245 -2.114 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.099 -2.480 -4.033 1.00 0.00 H new ATOM 160 N ALA A 11 -2.230 -6.944 -1.625 1.00 0.00 N ATOM 161 CA ALA A 11 -2.268 -7.753 -0.414 1.00 0.00 C ATOM 162 C ALA A 11 -2.235 -9.242 -0.746 1.00 0.00 C ATOM 163 O ALA A 11 -3.237 -9.814 -1.175 1.00 0.00 O ATOM 164 CB ALA A 11 -3.508 -7.421 0.404 1.00 0.00 C ATOM 0 H ALA A 11 -3.136 -6.817 -2.076 1.00 0.00 H new ATOM 0 HA ALA A 11 -1.382 -7.519 0.177 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.523 -8.033 1.306 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -3.490 -6.367 0.681 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.400 -7.625 -0.188 1.00 0.00 H new ATOM 170 N ALA A 12 -1.077 -9.861 -0.546 1.00 0.00 N ATOM 171 CA ALA A 12 -0.913 -11.283 -0.825 1.00 0.00 C ATOM 172 C ALA A 12 -0.738 -12.081 0.463 1.00 0.00 C ATOM 173 O ALA A 12 -1.148 -13.237 0.549 1.00 0.00 O ATOM 174 CB ALA A 12 0.273 -11.506 -1.752 1.00 0.00 C ATOM 0 H ALA A 12 -0.238 -9.401 -0.192 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.818 -11.637 -1.319 1.00 0.00 H new ATOM 0 HB1 ALA A 12 0.383 -12.572 -1.952 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.106 -10.977 -2.690 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.180 -11.130 -1.279 1.00 0.00 H new ATOM 180 N ALA A 13 -0.125 -11.454 1.461 1.00 0.00 N ATOM 181 CA ALA A 13 0.105 -12.105 2.745 1.00 0.00 C ATOM 182 C ALA A 13 -0.059 -11.121 3.898 1.00 0.00 C ATOM 183 O ALA A 13 0.580 -11.262 4.942 1.00 0.00 O ATOM 184 CB ALA A 13 1.491 -12.733 2.777 1.00 0.00 C ATOM 0 H ALA A 13 0.221 -10.496 1.405 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.641 -12.890 2.865 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.650 -13.216 3.741 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.573 -13.474 1.982 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.245 -11.959 2.630 1.00 0.00 H new ATOM 190 N ALA A 14 -0.918 -10.126 3.705 1.00 0.00 N ATOM 191 CA ALA A 14 -1.165 -9.119 4.730 1.00 0.00 C ATOM 192 C ALA A 14 0.120 -8.389 5.105 1.00 0.00 C ATOM 193 O ALA A 14 0.717 -8.659 6.148 1.00 0.00 O ATOM 194 CB ALA A 14 -1.789 -9.762 5.959 1.00 0.00 C ATOM 0 H ALA A 14 -1.455 -9.995 2.848 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.861 -8.385 4.324 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.968 -9.000 6.717 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.734 -10.230 5.684 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.112 -10.518 6.358 1.00 0.00 H new ATOM 200 N ASN A 15 0.541 -7.463 4.251 1.00 0.00 N ATOM 201 CA ASN A 15 1.756 -6.694 4.494 1.00 0.00 C ATOM 202 C ASN A 15 1.547 -5.225 4.141 1.00 0.00 C ATOM 203 O ASN A 15 1.245 -4.887 2.997 1.00 0.00 O ATOM 204 CB ASN A 15 2.918 -7.267 3.681 1.00 0.00 C ATOM 205 CG ASN A 15 4.219 -7.275 4.460 1.00 0.00 C ATOM 206 OD1 ASN A 15 4.272 -7.748 5.596 1.00 0.00 O ATOM 207 ND2 ASN A 15 5.277 -6.751 3.853 1.00 0.00 N ATOM 0 H ASN A 15 0.059 -7.226 3.384 1.00 0.00 H new ATOM 0 HA ASN A 15 1.996 -6.764 5.555 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.676 -8.284 3.373 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.046 -6.680 2.771 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.179 -6.729 4.329 1.00 0.00 H new ATOM 0 HD22 ASN A 15 5.188 -6.370 2.911 1.00 0.00 H new ATOM 214 N VAL A 16 1.710 -4.354 5.133 1.00 0.00 N ATOM 215 CA VAL A 16 1.538 -2.921 4.928 1.00 0.00 C ATOM 216 C VAL A 16 2.704 -2.335 4.137 1.00 0.00 C ATOM 217 O VAL A 16 2.509 -1.516 3.239 1.00 0.00 O ATOM 218 CB VAL A 16 1.406 -2.173 6.269 1.00 0.00 C ATOM 219 CG1 VAL A 16 2.668 -2.335 7.103 1.00 0.00 C ATOM 220 CG2 VAL A 16 1.098 -0.702 6.033 1.00 0.00 C ATOM 0 H VAL A 16 1.961 -4.616 6.086 1.00 0.00 H new ATOM 0 HA VAL A 16 0.618 -2.790 4.359 1.00 0.00 H new ATOM 0 HB VAL A 16 0.576 -2.610 6.824 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.553 -1.799 8.045 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.837 -3.393 7.306 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.520 -1.930 6.557 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.008 -0.191 6.991 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.904 -0.250 5.454 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.161 -0.610 5.484 1.00 0.00 H new ATOM 230 N ALA A 17 3.917 -2.760 4.477 1.00 0.00 N ATOM 231 CA ALA A 17 5.112 -2.277 3.797 1.00 0.00 C ATOM 232 C ALA A 17 5.048 -2.572 2.303 1.00 0.00 C ATOM 233 O ALA A 17 5.245 -1.683 1.476 1.00 0.00 O ATOM 234 CB ALA A 17 6.358 -2.899 4.408 1.00 0.00 C ATOM 0 H ALA A 17 4.097 -3.437 5.218 1.00 0.00 H new ATOM 0 HA ALA A 17 5.161 -1.196 3.926 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.242 -2.528 3.889 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.418 -2.632 5.463 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.308 -3.984 4.311 1.00 0.00 H new ATOM 240 N ALA A 18 4.764 -3.826 1.964 1.00 0.00 N ATOM 241 CA ALA A 18 4.668 -4.238 0.568 1.00 0.00 C ATOM 242 C ALA A 18 3.621 -3.415 -0.180 1.00 0.00 C ATOM 243 O ALA A 18 3.639 -3.340 -1.409 1.00 0.00 O ATOM 244 CB ALA A 18 4.338 -5.720 0.477 1.00 0.00 C ATOM 0 H ALA A 18 4.596 -4.574 2.637 1.00 0.00 H new ATOM 0 HA ALA A 18 5.635 -4.061 0.097 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.269 -6.014 -0.570 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.122 -6.298 0.965 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.385 -5.912 0.971 1.00 0.00 H new ATOM 250 N HIS A 19 2.710 -2.800 0.569 1.00 0.00 N ATOM 251 CA HIS A 19 1.657 -1.985 -0.023 1.00 0.00 C ATOM 252 C HIS A 19 2.129 -0.543 -0.215 1.00 0.00 C ATOM 253 O HIS A 19 2.240 -0.061 -1.341 1.00 0.00 O ATOM 254 CB HIS A 19 0.403 -2.031 0.863 1.00 0.00 C ATOM 255 CG HIS A 19 -0.482 -0.825 0.752 1.00 0.00 C ATOM 256 ND1 HIS A 19 -1.104 -0.493 -0.426 1.00 0.00 N ATOM 257 CD2 HIS A 19 -0.813 0.088 1.698 1.00 0.00 C ATOM 258 CE1 HIS A 19 -1.796 0.603 -0.176 1.00 0.00 C ATOM 259 NE2 HIS A 19 -1.651 0.994 1.098 1.00 0.00 N ATOM 0 H HIS A 19 2.681 -2.851 1.587 1.00 0.00 H new ATOM 0 HA HIS A 19 1.411 -2.390 -1.005 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.177 -2.917 0.604 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.712 -2.145 1.902 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.044 -0.992 -1.314 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.481 0.100 2.726 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.402 1.119 -0.906 1.00 0.00 H new ATOM 267 N ILE A 20 2.400 0.137 0.894 1.00 0.00 N ATOM 268 CA ILE A 20 2.851 1.525 0.854 1.00 0.00 C ATOM 269 C ILE A 20 4.162 1.673 0.083 1.00 0.00 C ATOM 270 O ILE A 20 4.478 2.755 -0.413 1.00 0.00 O ATOM 271 CB ILE A 20 3.030 2.094 2.277 1.00 0.00 C ATOM 272 CG1 ILE A 20 3.361 3.587 2.221 1.00 0.00 C ATOM 273 CG2 ILE A 20 4.116 1.332 3.022 1.00 0.00 C ATOM 274 CD1 ILE A 20 2.213 4.443 1.733 1.00 0.00 C ATOM 0 H ILE A 20 2.315 -0.251 1.834 1.00 0.00 H new ATOM 0 HA ILE A 20 2.076 2.090 0.336 1.00 0.00 H new ATOM 0 HB ILE A 20 2.092 1.972 2.818 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.657 3.923 3.215 1.00 0.00 H new ATOM 0 HG13 ILE A 20 4.219 3.736 1.566 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.229 1.746 4.024 1.00 0.00 H new ATOM 0 HG22 ILE A 20 3.839 0.280 3.093 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.059 1.423 2.483 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.519 5.489 1.719 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.931 4.134 0.726 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.360 4.324 2.401 1.00 0.00 H new ATOM 286 N THR A 21 4.928 0.588 -0.011 1.00 0.00 N ATOM 287 CA THR A 21 6.207 0.611 -0.719 1.00 0.00 C ATOM 288 C THR A 21 6.075 1.285 -2.083 1.00 0.00 C ATOM 289 O THR A 21 6.906 2.111 -2.460 1.00 0.00 O ATOM 290 CB THR A 21 6.746 -0.809 -0.893 1.00 0.00 C ATOM 291 OG1 THR A 21 7.985 -0.793 -1.580 1.00 0.00 O ATOM 292 CG2 THR A 21 5.810 -1.715 -1.660 1.00 0.00 C ATOM 0 H THR A 21 4.686 -0.317 0.393 1.00 0.00 H new ATOM 0 HA THR A 21 6.908 1.190 -0.117 1.00 0.00 H new ATOM 0 HB THR A 21 6.858 -1.201 0.118 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.315 -1.710 -1.681 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.254 -2.707 -1.747 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.860 -1.788 -1.131 1.00 0.00 H new ATOM 0 HG23 THR A 21 5.641 -1.305 -2.655 1.00 0.00 H new ATOM 300 N HIS A 22 5.027 0.928 -2.819 1.00 0.00 N ATOM 301 CA HIS A 22 4.792 1.500 -4.140 1.00 0.00 C ATOM 302 C HIS A 22 3.551 2.387 -4.138 1.00 0.00 C ATOM 303 O HIS A 22 3.478 3.370 -4.875 1.00 0.00 O ATOM 304 CB HIS A 22 4.640 0.389 -5.181 1.00 0.00 C ATOM 305 CG HIS A 22 3.452 -0.491 -4.950 1.00 0.00 C ATOM 306 ND1 HIS A 22 3.539 -1.733 -4.355 1.00 0.00 N ATOM 307 CD2 HIS A 22 2.142 -0.306 -5.238 1.00 0.00 C ATOM 308 CE1 HIS A 22 2.335 -2.272 -4.289 1.00 0.00 C ATOM 309 NE2 HIS A 22 1.470 -1.426 -4.817 1.00 0.00 N ATOM 0 H HIS A 22 4.328 0.246 -2.524 1.00 0.00 H new ATOM 0 HA HIS A 22 5.654 2.115 -4.400 1.00 0.00 H new ATOM 0 HB2 HIS A 22 4.561 0.839 -6.171 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.541 -0.224 -5.180 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.399 -2.167 -4.019 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.707 0.562 -5.711 1.00 0.00 H new ATOM 0 HE1 HIS A 22 2.098 -3.240 -3.874 1.00 0.00 H new ATOM 318 N CYS A 23 2.577 2.034 -3.306 1.00 0.00 N ATOM 319 CA CYS A 23 1.339 2.801 -3.211 1.00 0.00 C ATOM 320 C CYS A 23 1.560 4.095 -2.434 1.00 0.00 C ATOM 321 O CYS A 23 2.184 4.095 -1.373 1.00 0.00 O ATOM 322 CB CYS A 23 0.248 1.967 -2.537 1.00 0.00 C ATOM 323 SG CYS A 23 -0.548 0.755 -3.639 1.00 0.00 S ATOM 0 H CYS A 23 2.620 1.223 -2.689 1.00 0.00 H new ATOM 0 HA CYS A 23 1.019 3.055 -4.222 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.681 1.440 -1.687 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.514 2.638 -2.141 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.624 0.294 -3.072 1.00 0.00 H new ATOM 328 N TYR A 24 1.044 5.196 -2.970 1.00 0.00 N ATOM 329 CA TYR A 24 1.184 6.498 -2.327 1.00 0.00 C ATOM 330 C TYR A 24 -0.071 7.341 -2.524 1.00 0.00 C ATOM 331 O TYR A 24 -0.594 7.925 -1.576 1.00 0.00 O ATOM 332 CB TYR A 24 2.402 7.237 -2.886 1.00 0.00 C ATOM 333 CG TYR A 24 3.675 6.975 -2.115 1.00 0.00 C ATOM 334 CD1 TYR A 24 3.942 7.644 -0.927 1.00 0.00 C ATOM 335 CD2 TYR A 24 4.614 6.059 -2.576 1.00 0.00 C ATOM 336 CE1 TYR A 24 5.105 7.408 -0.220 1.00 0.00 C ATOM 337 CE2 TYR A 24 5.779 5.818 -1.875 1.00 0.00 C ATOM 338 CZ TYR A 24 6.020 6.494 -0.697 1.00 0.00 C ATOM 339 OH TYR A 24 7.180 6.257 0.004 1.00 0.00 O ATOM 0 H TYR A 24 0.525 5.213 -3.848 1.00 0.00 H new ATOM 0 HA TYR A 24 1.325 6.334 -1.259 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.549 6.943 -3.925 1.00 0.00 H new ATOM 0 HB3 TYR A 24 2.199 8.308 -2.883 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.228 8.361 -0.550 1.00 0.00 H new ATOM 0 HD2 TYR A 24 4.429 5.527 -3.498 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.296 7.937 0.702 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.498 5.104 -2.247 1.00 0.00 H new ATOM 0 HH TYR A 24 7.715 5.585 -0.467 1.00 0.00 H new