USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 282 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 Single : A 1 GLY N :NH3+ -104:sc= 0.0729 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 142:sc= 0.605 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0181 K(o=-0.018,f=-1.2) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -113:sc= 1.08 (180deg=-0.371) USER MOD Single : A 13 TYR OH : rot 129:sc= 0.0889 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.536 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -102:sc= 0.258 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 143:sc= 1.23 USER MOD Single : A 39 THR OG1 : rot -144:sc= 0.782 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.560 -9.221 10.287 1.00 0.00 N ATOM 2 CA GLY A 1 1.432 -7.847 9.746 1.00 0.00 C ATOM 3 C GLY A 1 0.576 -7.812 8.501 1.00 0.00 C ATOM 4 O GLY A 1 0.395 -8.838 7.836 1.00 0.00 O ATOM 0 H1 GLY A 1 0.953 -9.322 11.125 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.268 -9.908 9.563 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.550 -9.399 10.553 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.997 -7.197 10.505 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.422 -7.452 9.518 1.00 0.00 H new ATOM 10 N THR A 2 0.053 -6.640 8.177 1.00 0.00 N ATOM 11 CA THR A 2 -0.791 -6.473 7.004 1.00 0.00 C ATOM 12 C THR A 2 0.060 -6.312 5.743 1.00 0.00 C ATOM 13 O THR A 2 -0.013 -5.299 5.040 1.00 0.00 O ATOM 14 CB THR A 2 -1.744 -5.268 7.176 1.00 0.00 C ATOM 15 OG1 THR A 2 -1.014 -4.105 7.590 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.821 -5.576 8.204 1.00 0.00 C ATOM 0 H THR A 2 0.199 -5.785 8.714 1.00 0.00 H new ATOM 0 HA THR A 2 -1.398 -7.372 6.895 1.00 0.00 H new ATOM 0 HB THR A 2 -2.215 -5.075 6.212 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.387 -3.312 7.152 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.480 -4.715 8.309 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.401 -6.439 7.876 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.355 -5.796 9.165 1.00 0.00 H new ATOM 24 N ALA A 3 0.865 -7.335 5.472 1.00 0.00 N ATOM 25 CA ALA A 3 1.784 -7.326 4.349 1.00 0.00 C ATOM 26 C ALA A 3 1.064 -7.645 3.049 1.00 0.00 C ATOM 27 O ALA A 3 0.521 -8.736 2.870 1.00 0.00 O ATOM 28 CB ALA A 3 2.913 -8.318 4.584 1.00 0.00 C ATOM 0 H ALA A 3 0.895 -8.190 6.027 1.00 0.00 H new ATOM 0 HA ALA A 3 2.205 -6.324 4.265 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.595 -8.301 3.734 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.455 -8.045 5.489 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.499 -9.320 4.697 1.00 0.00 H new ATOM 34 N CYS A 4 1.067 -6.684 2.150 1.00 0.00 N ATOM 35 CA CYS A 4 0.427 -6.823 0.856 1.00 0.00 C ATOM 36 C CYS A 4 1.468 -6.716 -0.253 1.00 0.00 C ATOM 37 O CYS A 4 2.607 -6.321 0.000 1.00 0.00 O ATOM 38 CB CYS A 4 -0.638 -5.744 0.701 1.00 0.00 C ATOM 39 SG CYS A 4 -0.056 -4.078 1.142 1.00 0.00 S ATOM 0 H CYS A 4 1.515 -5.779 2.295 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.049 -7.801 0.785 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.988 -5.736 -0.331 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.494 -5.998 1.326 1.00 0.00 H new ATOM 44 N SER A 5 1.093 -7.067 -1.472 1.00 0.00 N ATOM 45 CA SER A 5 2.033 -7.042 -2.578 1.00 0.00 C ATOM 46 C SER A 5 1.407 -6.482 -3.856 1.00 0.00 C ATOM 47 O SER A 5 0.340 -6.921 -4.292 1.00 0.00 O ATOM 48 CB SER A 5 2.591 -8.447 -2.819 1.00 0.00 C ATOM 49 OG SER A 5 1.615 -9.438 -2.536 1.00 0.00 O ATOM 0 H SER A 5 0.151 -7.370 -1.719 1.00 0.00 H new ATOM 0 HA SER A 5 2.848 -6.372 -2.306 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.918 -8.539 -3.855 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.468 -8.606 -2.192 1.00 0.00 H new ATOM 0 HG SER A 5 1.994 -10.327 -2.699 1.00 0.00 H new ATOM 55 N CYS A 6 2.074 -5.495 -4.430 1.00 0.00 N ATOM 56 CA CYS A 6 1.705 -4.959 -5.728 1.00 0.00 C ATOM 57 C CYS A 6 2.727 -5.427 -6.758 1.00 0.00 C ATOM 58 O CYS A 6 3.765 -4.790 -6.952 1.00 0.00 O ATOM 59 CB CYS A 6 1.649 -3.424 -5.693 1.00 0.00 C ATOM 60 SG CYS A 6 0.405 -2.743 -4.544 1.00 0.00 S ATOM 0 H CYS A 6 2.886 -5.043 -4.009 1.00 0.00 H new ATOM 0 HA CYS A 6 0.712 -5.320 -5.998 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.631 -3.043 -5.414 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.438 -3.057 -6.697 1.00 0.00 H new ATOM 65 N GLY A 7 2.452 -6.566 -7.379 1.00 0.00 N ATOM 66 CA GLY A 7 3.386 -7.134 -8.333 1.00 0.00 C ATOM 67 C GLY A 7 4.623 -7.679 -7.650 1.00 0.00 C ATOM 68 O GLY A 7 4.583 -8.747 -7.043 1.00 0.00 O ATOM 0 H GLY A 7 1.599 -7.107 -7.240 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.896 -7.933 -8.890 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.676 -6.372 -9.056 1.00 0.00 H new ATOM 72 N ASN A 8 5.716 -6.930 -7.725 1.00 0.00 N ATOM 73 CA ASN A 8 6.961 -7.330 -7.082 1.00 0.00 C ATOM 74 C ASN A 8 7.234 -6.462 -5.867 1.00 0.00 C ATOM 75 O ASN A 8 8.237 -6.642 -5.174 1.00 0.00 O ATOM 76 CB ASN A 8 8.136 -7.233 -8.057 1.00 0.00 C ATOM 77 CG ASN A 8 8.118 -8.322 -9.111 1.00 0.00 C ATOM 78 OD1 ASN A 8 7.633 -9.428 -8.871 1.00 0.00 O ATOM 79 ND2 ASN A 8 8.659 -8.022 -10.280 1.00 0.00 N ATOM 0 H ASN A 8 5.765 -6.042 -8.225 1.00 0.00 H new ATOM 0 HA ASN A 8 6.854 -8.367 -6.765 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.116 -6.260 -8.547 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.071 -7.290 -7.499 1.00 0.00 H new ATOM 0 HD21 ASN A 8 8.685 -8.719 -11.024 1.00 0.00 H new ATOM 0 HD22 ASN A 8 9.050 -7.093 -10.438 1.00 0.00 H new ATOM 86 N SER A 9 6.346 -5.516 -5.615 1.00 0.00 N ATOM 87 CA SER A 9 6.496 -4.619 -4.486 1.00 0.00 C ATOM 88 C SER A 9 5.745 -5.166 -3.275 1.00 0.00 C ATOM 89 O SER A 9 4.544 -5.418 -3.345 1.00 0.00 O ATOM 90 CB SER A 9 5.971 -3.235 -4.864 1.00 0.00 C ATOM 91 OG SER A 9 6.547 -2.796 -6.086 1.00 0.00 O ATOM 0 H SER A 9 5.513 -5.350 -6.179 1.00 0.00 H new ATOM 0 HA SER A 9 7.551 -4.539 -4.224 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.886 -3.266 -4.958 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.202 -2.524 -4.071 1.00 0.00 H new ATOM 0 HG SER A 9 6.197 -1.909 -6.312 1.00 0.00 H new ATOM 97 N LYS A 10 6.457 -5.362 -2.176 1.00 0.00 N ATOM 98 CA LYS A 10 5.852 -5.879 -0.956 1.00 0.00 C ATOM 99 C LYS A 10 5.814 -4.788 0.097 1.00 0.00 C ATOM 100 O LYS A 10 6.843 -4.180 0.403 1.00 0.00 O ATOM 101 CB LYS A 10 6.619 -7.092 -0.408 1.00 0.00 C ATOM 102 CG LYS A 10 6.564 -8.333 -1.290 1.00 0.00 C ATOM 103 CD LYS A 10 7.523 -8.245 -2.470 1.00 0.00 C ATOM 104 CE LYS A 10 8.958 -8.017 -2.013 1.00 0.00 C ATOM 105 NZ LYS A 10 9.453 -9.115 -1.137 1.00 0.00 N ATOM 0 H LYS A 10 7.456 -5.171 -2.103 1.00 0.00 H new ATOM 0 HA LYS A 10 4.840 -6.203 -1.199 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.662 -6.811 -0.265 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.220 -7.343 0.574 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.806 -9.212 -0.693 1.00 0.00 H new ATOM 0 HG3 LYS A 10 5.548 -8.469 -1.660 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.468 -9.164 -3.053 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.217 -7.432 -3.128 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.606 -7.931 -2.886 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.020 -7.071 -1.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.605 -8.750 -0.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.750 -9.881 -1.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.350 -9.482 -1.513 1.00 0.00 H new ATOM 119 N GLY A 11 4.640 -4.544 0.653 1.00 0.00 N ATOM 120 CA GLY A 11 4.497 -3.477 1.614 1.00 0.00 C ATOM 121 C GLY A 11 3.392 -3.717 2.607 1.00 0.00 C ATOM 122 O GLY A 11 3.002 -4.857 2.849 1.00 0.00 O ATOM 0 H GLY A 11 3.786 -5.065 0.456 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.438 -3.351 2.150 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.305 -2.544 1.085 1.00 0.00 H new ATOM 126 N ILE A 12 2.880 -2.635 3.169 1.00 0.00 N ATOM 127 CA ILE A 12 1.914 -2.714 4.254 1.00 0.00 C ATOM 128 C ILE A 12 0.663 -1.922 3.891 1.00 0.00 C ATOM 129 O ILE A 12 0.760 -0.786 3.419 1.00 0.00 O ATOM 130 CB ILE A 12 2.502 -2.139 5.569 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.940 -2.637 5.809 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.615 -2.490 6.753 1.00 0.00 C ATOM 133 CD1 ILE A 12 4.093 -4.147 5.848 1.00 0.00 C ATOM 0 H ILE A 12 3.119 -1.684 2.890 1.00 0.00 H new ATOM 0 HA ILE A 12 1.667 -3.765 4.405 1.00 0.00 H new ATOM 0 HB ILE A 12 2.536 -1.054 5.467 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.583 -2.241 5.023 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.299 -2.225 6.752 1.00 0.00 H new ATOM 0 HG21 ILE A 12 2.046 -2.077 7.665 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.620 -2.071 6.599 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.542 -3.574 6.844 1.00 0.00 H new ATOM 0 HD11 ILE A 12 5.138 -4.402 6.021 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.482 -4.554 6.653 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.769 -4.570 4.897 1.00 0.00 H new ATOM 145 N TYR A 13 -0.512 -2.510 4.087 1.00 0.00 N ATOM 146 CA TYR A 13 -1.741 -1.790 3.799 1.00 0.00 C ATOM 147 C TYR A 13 -2.388 -1.288 5.082 1.00 0.00 C ATOM 148 O TYR A 13 -2.395 -1.974 6.107 1.00 0.00 O ATOM 149 CB TYR A 13 -2.724 -2.631 2.962 1.00 0.00 C ATOM 150 CG TYR A 13 -3.511 -3.683 3.714 1.00 0.00 C ATOM 151 CD1 TYR A 13 -3.014 -4.968 3.878 1.00 0.00 C ATOM 152 CD2 TYR A 13 -4.767 -3.391 4.236 1.00 0.00 C ATOM 153 CE1 TYR A 13 -3.742 -5.932 4.547 1.00 0.00 C ATOM 154 CE2 TYR A 13 -5.501 -4.351 4.904 1.00 0.00 C ATOM 155 CZ TYR A 13 -4.983 -5.620 5.057 1.00 0.00 C ATOM 156 OH TYR A 13 -5.715 -6.583 5.719 1.00 0.00 O ATOM 0 H TYR A 13 -0.637 -3.460 4.436 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.476 -0.924 3.193 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.430 -1.954 2.480 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.163 -3.125 2.168 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.043 -5.218 3.476 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.174 -2.398 4.117 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.340 -6.927 4.670 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.475 -4.110 5.304 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.006 -6.233 6.587 1.00 0.00 H new ATOM 166 N TRP A 14 -2.915 -0.077 5.006 1.00 0.00 N ATOM 167 CA TRP A 14 -3.527 0.585 6.147 1.00 0.00 C ATOM 168 C TRP A 14 -5.045 0.551 6.005 1.00 0.00 C ATOM 169 O TRP A 14 -5.574 0.719 4.903 1.00 0.00 O ATOM 170 CB TRP A 14 -3.023 2.030 6.241 1.00 0.00 C ATOM 171 CG TRP A 14 -1.542 2.147 6.497 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.525 1.906 5.613 1.00 0.00 C ATOM 173 CD2 TRP A 14 -0.915 2.550 7.722 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.692 2.128 6.219 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.478 2.524 7.509 1.00 0.00 C ATOM 176 CE3 TRP A 14 -1.394 2.929 8.980 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.391 2.862 8.507 1.00 0.00 C ATOM 178 CZ3 TRP A 14 -0.486 3.264 9.968 1.00 0.00 C ATOM 179 CH2 TRP A 14 0.892 3.229 9.725 1.00 0.00 C ATOM 0 H TRP A 14 -2.931 0.476 4.149 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.251 0.063 7.063 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.263 2.549 5.313 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.561 2.540 7.040 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.657 1.588 4.589 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.604 2.015 5.777 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.455 2.960 9.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.455 2.835 8.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.846 3.557 10.943 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.575 3.498 10.517 1.00 0.00 H new ATOM 190 N PHE A 15 -5.742 0.364 7.119 1.00 0.00 N ATOM 191 CA PHE A 15 -7.179 0.116 7.090 1.00 0.00 C ATOM 192 C PHE A 15 -7.983 1.395 6.881 1.00 0.00 C ATOM 193 O PHE A 15 -7.840 2.364 7.630 1.00 0.00 O ATOM 194 CB PHE A 15 -7.634 -0.581 8.375 1.00 0.00 C ATOM 195 CG PHE A 15 -7.220 -2.025 8.461 1.00 0.00 C ATOM 196 CD1 PHE A 15 -7.937 -3.003 7.789 1.00 0.00 C ATOM 197 CD2 PHE A 15 -6.123 -2.406 9.218 1.00 0.00 C ATOM 198 CE1 PHE A 15 -7.567 -4.333 7.866 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.749 -3.734 9.300 1.00 0.00 C ATOM 200 CZ PHE A 15 -6.471 -4.698 8.623 1.00 0.00 C ATOM 0 H PHE A 15 -5.336 0.379 8.054 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.369 -0.537 6.238 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.227 -0.044 9.232 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.720 -0.519 8.446 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.796 -2.722 7.198 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.555 -1.657 9.749 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.133 -5.084 7.336 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.892 -4.018 9.893 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.179 -5.736 8.686 1.00 0.00 H new ATOM 210 N TYR A 16 -8.819 1.356 5.839 1.00 0.00 N ATOM 211 CA TYR A 16 -9.750 2.431 5.453 1.00 0.00 C ATOM 212 C TYR A 16 -9.131 3.837 5.465 1.00 0.00 C ATOM 213 O TYR A 16 -9.864 4.842 5.590 1.00 0.00 O ATOM 214 CB TYR A 16 -11.046 2.384 6.287 1.00 0.00 C ATOM 215 CG TYR A 16 -10.901 2.716 7.760 1.00 0.00 C ATOM 216 CD1 TYR A 16 -10.962 4.030 8.199 1.00 0.00 C ATOM 217 CD2 TYR A 16 -10.729 1.716 8.707 1.00 0.00 C ATOM 218 CE1 TYR A 16 -10.856 4.342 9.538 1.00 0.00 C ATOM 219 CE2 TYR A 16 -10.618 2.018 10.052 1.00 0.00 C ATOM 220 CZ TYR A 16 -10.683 3.333 10.461 1.00 0.00 C ATOM 221 OH TYR A 16 -10.588 3.639 11.800 1.00 0.00 O ATOM 0 H TYR A 16 -8.871 0.549 5.217 1.00 0.00 H new ATOM 0 HA TYR A 16 -10.000 2.231 4.411 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.763 3.078 5.847 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.474 1.385 6.200 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -11.095 4.824 7.479 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.681 0.685 8.388 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -10.908 5.371 9.862 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -10.481 1.229 10.777 1.00 0.00 H new ATOM 0 HH TYR A 16 -10.470 2.815 12.316 1.00 0.00 H new ATOM 231 N ARG A 17 -7.803 3.920 5.293 1.00 0.00 N ATOM 232 CA ARG A 17 -7.142 5.213 5.198 1.00 0.00 C ATOM 233 C ARG A 17 -7.097 5.671 3.747 1.00 0.00 C ATOM 234 O ARG A 17 -6.472 5.027 2.907 1.00 0.00 O ATOM 235 CB ARG A 17 -5.728 5.154 5.782 1.00 0.00 C ATOM 236 CG ARG A 17 -5.700 4.914 7.282 1.00 0.00 C ATOM 237 CD ARG A 17 -4.292 5.034 7.832 1.00 0.00 C ATOM 238 NE ARG A 17 -4.253 4.827 9.276 1.00 0.00 N ATOM 239 CZ ARG A 17 -3.557 5.591 10.117 1.00 0.00 C ATOM 240 NH1 ARG A 17 -2.870 6.630 9.660 1.00 0.00 N ATOM 241 NH2 ARG A 17 -3.562 5.327 11.416 1.00 0.00 N ATOM 0 H ARG A 17 -7.181 3.115 5.219 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.716 5.933 5.781 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.171 4.360 5.285 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.214 6.090 5.562 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -6.350 5.634 7.780 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.095 3.922 7.501 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.648 4.303 7.343 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.893 6.020 7.596 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.790 4.052 9.664 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.874 6.845 8.663 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.338 7.213 10.306 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.099 4.537 11.774 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.028 5.913 12.058 1.00 0.00 H new ATOM 255 N PRO A 18 -7.757 6.798 3.435 1.00 0.00 N ATOM 256 CA PRO A 18 -7.854 7.312 2.068 1.00 0.00 C ATOM 257 C PRO A 18 -6.623 8.122 1.651 1.00 0.00 C ATOM 258 O PRO A 18 -6.718 9.021 0.787 1.00 0.00 O ATOM 259 CB PRO A 18 -9.090 8.206 2.134 1.00 0.00 C ATOM 260 CG PRO A 18 -9.102 8.728 3.532 1.00 0.00 C ATOM 261 CD PRO A 18 -8.466 7.665 4.396 1.00 0.00 C ATOM 0 HA PRO A 18 -7.917 6.513 1.330 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -9.032 9.017 1.408 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.998 7.645 1.913 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.549 9.665 3.600 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -10.121 8.935 3.859 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.780 8.100 5.123 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -9.215 7.108 4.959 1.00 0.00 H new ATOM 269 N SER A 19 -5.477 7.800 2.272 1.00 0.00 N ATOM 270 CA SER A 19 -4.218 8.456 1.973 1.00 0.00 C ATOM 271 C SER A 19 -3.075 7.556 2.422 1.00 0.00 C ATOM 272 O SER A 19 -3.251 6.732 3.323 1.00 0.00 O ATOM 273 CB SER A 19 -4.145 9.815 2.678 1.00 0.00 C ATOM 274 OG SER A 19 -2.934 10.490 2.383 1.00 0.00 O ATOM 0 H SER A 19 -5.409 7.079 2.991 1.00 0.00 H new ATOM 0 HA SER A 19 -4.140 8.631 0.900 1.00 0.00 H new ATOM 0 HB2 SER A 19 -4.990 10.431 2.371 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.230 9.672 3.755 1.00 0.00 H new ATOM 0 HG SER A 19 -2.920 11.353 2.846 1.00 0.00 H new ATOM 280 N CYS A 20 -1.919 7.699 1.794 1.00 0.00 N ATOM 281 CA CYS A 20 -0.772 6.875 2.125 1.00 0.00 C ATOM 282 C CYS A 20 0.277 7.702 2.856 1.00 0.00 C ATOM 283 O CYS A 20 0.835 8.649 2.296 1.00 0.00 O ATOM 284 CB CYS A 20 -0.174 6.261 0.856 1.00 0.00 C ATOM 285 SG CYS A 20 1.256 5.170 1.156 1.00 0.00 S ATOM 0 H CYS A 20 -1.752 8.379 1.052 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.100 6.068 2.780 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.949 5.693 0.341 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.131 7.065 0.186 1.00 0.00 H new ATOM 290 N PRO A 21 0.550 7.367 4.123 1.00 0.00 N ATOM 291 CA PRO A 21 1.547 8.061 4.926 1.00 0.00 C ATOM 292 C PRO A 21 2.951 7.614 4.550 1.00 0.00 C ATOM 293 O PRO A 21 3.544 6.761 5.211 1.00 0.00 O ATOM 294 CB PRO A 21 1.220 7.653 6.372 1.00 0.00 C ATOM 295 CG PRO A 21 0.060 6.707 6.301 1.00 0.00 C ATOM 296 CD PRO A 21 -0.079 6.273 4.867 1.00 0.00 C ATOM 0 HA PRO A 21 1.520 9.141 4.778 1.00 0.00 H new ATOM 0 HB2 PRO A 21 2.080 7.177 6.843 1.00 0.00 H new ATOM 0 HB3 PRO A 21 0.970 8.527 6.974 1.00 0.00 H new ATOM 0 HG2 PRO A 21 0.227 5.846 6.948 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -0.853 7.193 6.645 1.00 0.00 H new ATOM 0 HD2 PRO A 21 0.421 5.322 4.684 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.124 6.143 4.585 1.00 0.00 H new ATOM 304 N THR A 22 3.478 8.178 3.477 1.00 0.00 N ATOM 305 CA THR A 22 4.749 7.730 2.954 1.00 0.00 C ATOM 306 C THR A 22 5.917 8.601 3.426 1.00 0.00 C ATOM 307 O THR A 22 6.316 9.571 2.783 1.00 0.00 O ATOM 308 CB THR A 22 4.733 7.615 1.410 1.00 0.00 C ATOM 309 OG1 THR A 22 6.019 7.183 0.941 1.00 0.00 O ATOM 310 CG2 THR A 22 4.341 8.927 0.739 1.00 0.00 C ATOM 0 H THR A 22 3.046 8.942 2.957 1.00 0.00 H new ATOM 0 HA THR A 22 4.907 6.731 3.360 1.00 0.00 H new ATOM 0 HB THR A 22 3.977 6.877 1.142 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.003 7.110 -0.036 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.344 8.797 -0.343 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.343 9.220 1.067 1.00 0.00 H new ATOM 0 HG23 THR A 22 5.055 9.703 1.013 1.00 0.00 H new ATOM 318 N ASP A 23 6.433 8.260 4.593 1.00 0.00 N ATOM 319 CA ASP A 23 7.727 8.752 5.042 1.00 0.00 C ATOM 320 C ASP A 23 8.653 7.553 5.173 1.00 0.00 C ATOM 321 O ASP A 23 9.822 7.661 5.530 1.00 0.00 O ATOM 322 CB ASP A 23 7.594 9.493 6.379 1.00 0.00 C ATOM 323 CG ASP A 23 8.920 9.997 6.922 1.00 0.00 C ATOM 324 OD1 ASP A 23 9.526 10.892 6.299 1.00 0.00 O ATOM 325 OD2 ASP A 23 9.358 9.501 7.983 1.00 0.00 O ATOM 0 H ASP A 23 5.971 7.637 5.255 1.00 0.00 H new ATOM 0 HA ASP A 23 8.133 9.464 4.324 1.00 0.00 H new ATOM 0 HB2 ASP A 23 6.917 10.338 6.252 1.00 0.00 H new ATOM 0 HB3 ASP A 23 7.139 8.827 7.112 1.00 0.00 H new ATOM 330 N ARG A 24 8.096 6.394 4.845 1.00 0.00 N ATOM 331 CA ARG A 24 8.794 5.123 4.972 1.00 0.00 C ATOM 332 C ARG A 24 9.431 4.726 3.647 1.00 0.00 C ATOM 333 O ARG A 24 10.243 3.803 3.582 1.00 0.00 O ATOM 334 CB ARG A 24 7.803 4.038 5.408 1.00 0.00 C ATOM 335 CG ARG A 24 6.847 4.494 6.499 1.00 0.00 C ATOM 336 CD ARG A 24 7.555 4.713 7.820 1.00 0.00 C ATOM 337 NE ARG A 24 7.664 3.475 8.581 1.00 0.00 N ATOM 338 CZ ARG A 24 8.792 3.036 9.137 1.00 0.00 C ATOM 339 NH1 ARG A 24 9.934 3.681 8.937 1.00 0.00 N ATOM 340 NH2 ARG A 24 8.780 1.942 9.882 1.00 0.00 N ATOM 0 H ARG A 24 7.146 6.310 4.483 1.00 0.00 H new ATOM 0 HA ARG A 24 9.580 5.229 5.719 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.226 3.715 4.542 1.00 0.00 H new ATOM 0 HB3 ARG A 24 8.359 3.170 5.762 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.360 5.419 6.191 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.062 3.749 6.628 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.551 5.118 7.637 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.012 5.455 8.406 1.00 0.00 H new ATOM 0 HE ARG A 24 6.823 2.909 8.695 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.952 4.518 8.355 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.794 3.340 9.366 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.907 1.435 10.030 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.644 1.606 10.308 1.00 0.00 H new ATOM 354 N GLY A 25 9.055 5.433 2.591 1.00 0.00 N ATOM 355 CA GLY A 25 9.548 5.109 1.270 1.00 0.00 C ATOM 356 C GLY A 25 8.602 4.191 0.528 1.00 0.00 C ATOM 357 O GLY A 25 9.017 3.123 0.035 1.00 0.00 O ATOM 0 H GLY A 25 8.416 6.227 2.627 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.687 6.027 0.699 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.525 4.634 1.353 1.00 0.00 H new ATOM 361 N TYR A 26 7.325 4.600 0.458 1.00 0.00 N ATOM 362 CA TYR A 26 6.315 3.809 -0.225 1.00 0.00 C ATOM 363 C TYR A 26 6.267 4.181 -1.699 1.00 0.00 C ATOM 364 O TYR A 26 5.927 5.310 -2.055 1.00 0.00 O ATOM 365 CB TYR A 26 4.940 4.015 0.414 1.00 0.00 C ATOM 366 CG TYR A 26 4.822 3.463 1.816 1.00 0.00 C ATOM 367 CD1 TYR A 26 5.181 2.151 2.100 1.00 0.00 C ATOM 368 CD2 TYR A 26 4.330 4.245 2.853 1.00 0.00 C ATOM 369 CE1 TYR A 26 5.054 1.635 3.376 1.00 0.00 C ATOM 370 CE2 TYR A 26 4.199 3.736 4.132 1.00 0.00 C ATOM 371 CZ TYR A 26 4.563 2.430 4.388 1.00 0.00 C ATOM 372 OH TYR A 26 4.428 1.917 5.658 1.00 0.00 O ATOM 0 H TYR A 26 6.979 5.469 0.866 1.00 0.00 H new ATOM 0 HA TYR A 26 6.583 2.757 -0.132 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.717 5.082 0.435 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.185 3.544 -0.215 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.566 1.523 1.310 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.045 5.268 2.657 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.338 0.613 3.579 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.814 4.358 4.927 1.00 0.00 H new ATOM 0 HH TYR A 26 4.069 2.608 6.253 1.00 0.00 H new ATOM 382 N THR A 27 6.605 3.228 -2.552 1.00 0.00 N ATOM 383 CA THR A 27 6.674 3.475 -3.979 1.00 0.00 C ATOM 384 C THR A 27 5.283 3.387 -4.598 1.00 0.00 C ATOM 385 O THR A 27 4.876 4.252 -5.373 1.00 0.00 O ATOM 386 CB THR A 27 7.616 2.463 -4.661 1.00 0.00 C ATOM 387 OG1 THR A 27 8.849 2.381 -3.927 1.00 0.00 O ATOM 388 CG2 THR A 27 7.909 2.866 -6.102 1.00 0.00 C ATOM 0 H THR A 27 6.836 2.273 -2.277 1.00 0.00 H new ATOM 0 HA THR A 27 7.070 4.479 -4.133 1.00 0.00 H new ATOM 0 HB THR A 27 7.122 1.491 -4.670 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.446 1.736 -4.361 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.576 2.133 -6.556 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.977 2.907 -6.665 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.384 3.847 -6.116 1.00 0.00 H new ATOM 396 N GLY A 28 4.549 2.349 -4.229 1.00 0.00 N ATOM 397 CA GLY A 28 3.222 2.160 -4.762 1.00 0.00 C ATOM 398 C GLY A 28 2.153 2.335 -3.706 1.00 0.00 C ATOM 399 O GLY A 28 2.437 2.274 -2.506 1.00 0.00 O ATOM 0 H GLY A 28 4.852 1.634 -3.568 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.052 2.871 -5.570 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.144 1.162 -5.194 1.00 0.00 H new ATOM 403 N SER A 29 0.930 2.574 -4.146 1.00 0.00 N ATOM 404 CA SER A 29 -0.197 2.696 -3.243 1.00 0.00 C ATOM 405 C SER A 29 -1.450 2.111 -3.889 1.00 0.00 C ATOM 406 O SER A 29 -2.284 2.829 -4.439 1.00 0.00 O ATOM 407 CB SER A 29 -0.407 4.163 -2.856 1.00 0.00 C ATOM 408 OG SER A 29 0.759 4.685 -2.231 1.00 0.00 O ATOM 0 H SER A 29 0.693 2.688 -5.131 1.00 0.00 H new ATOM 0 HA SER A 29 0.010 2.134 -2.333 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.644 4.749 -3.744 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.258 4.249 -2.181 1.00 0.00 H new ATOM 0 HG SER A 29 0.625 4.714 -1.261 1.00 0.00 H new ATOM 414 N CYS A 30 -1.570 0.797 -3.813 1.00 0.00 N ATOM 415 CA CYS A 30 -2.684 0.087 -4.426 1.00 0.00 C ATOM 416 C CYS A 30 -3.738 -0.163 -3.365 1.00 0.00 C ATOM 417 O CYS A 30 -3.388 -0.429 -2.227 1.00 0.00 O ATOM 418 CB CYS A 30 -2.206 -1.258 -4.983 1.00 0.00 C ATOM 419 SG CYS A 30 -0.491 -1.254 -5.603 1.00 0.00 S ATOM 0 H CYS A 30 -0.905 0.194 -3.329 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.095 0.684 -5.240 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.294 -2.013 -4.201 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.871 -1.558 -5.793 1.00 0.00 H new ATOM 424 N ARG A 31 -5.016 -0.079 -3.689 1.00 0.00 N ATOM 425 CA ARG A 31 -6.014 -0.356 -2.670 1.00 0.00 C ATOM 426 C ARG A 31 -6.197 -1.852 -2.487 1.00 0.00 C ATOM 427 O ARG A 31 -6.556 -2.574 -3.421 1.00 0.00 O ATOM 428 CB ARG A 31 -7.372 0.289 -2.939 1.00 0.00 C ATOM 429 CG ARG A 31 -8.376 -0.102 -1.863 1.00 0.00 C ATOM 430 CD ARG A 31 -9.728 0.554 -2.031 1.00 0.00 C ATOM 431 NE ARG A 31 -10.677 0.068 -1.022 1.00 0.00 N ATOM 432 CZ ARG A 31 -11.316 0.855 -0.161 1.00 0.00 C ATOM 433 NH1 ARG A 31 -11.037 2.152 -0.105 1.00 0.00 N ATOM 434 NH2 ARG A 31 -12.211 0.328 0.666 1.00 0.00 N ATOM 0 H ARG A 31 -5.378 0.168 -4.610 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.624 0.093 -1.757 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.266 1.373 -2.968 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.740 -0.021 -3.917 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.503 -1.185 -1.872 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.971 0.163 -0.886 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -9.624 1.636 -1.947 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.115 0.348 -3.029 1.00 0.00 H new ATOM 0 HE ARG A 31 -10.857 -0.935 -0.979 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -10.330 2.549 -0.724 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -11.530 2.752 0.557 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -12.404 -0.673 0.638 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.706 0.924 1.329 1.00 0.00 H new ATOM 448 N TYR A 32 -5.953 -2.295 -1.270 1.00 0.00 N ATOM 449 CA TYR A 32 -6.160 -3.672 -0.888 1.00 0.00 C ATOM 450 C TYR A 32 -7.582 -3.811 -0.360 1.00 0.00 C ATOM 451 O TYR A 32 -8.219 -2.804 -0.053 1.00 0.00 O ATOM 452 CB TYR A 32 -5.139 -4.065 0.185 1.00 0.00 C ATOM 453 CG TYR A 32 -4.891 -5.552 0.294 1.00 0.00 C ATOM 454 CD1 TYR A 32 -4.002 -6.183 -0.564 1.00 0.00 C ATOM 455 CD2 TYR A 32 -5.532 -6.320 1.257 1.00 0.00 C ATOM 456 CE1 TYR A 32 -3.760 -7.539 -0.469 1.00 0.00 C ATOM 457 CE2 TYR A 32 -5.295 -7.677 1.360 1.00 0.00 C ATOM 458 CZ TYR A 32 -4.409 -8.281 0.494 1.00 0.00 C ATOM 459 OH TYR A 32 -4.171 -9.633 0.596 1.00 0.00 O ATOM 0 H TYR A 32 -5.603 -1.704 -0.516 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.025 -4.334 -1.743 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.194 -3.566 -0.029 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.483 -3.694 1.150 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -3.491 -5.604 -1.319 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.227 -5.849 1.936 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.066 -8.015 -1.146 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -5.801 -8.261 2.115 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.708 -10.005 1.327 1.00 0.00 H new ATOM 469 N PHE A 33 -8.073 -5.036 -0.259 1.00 0.00 N ATOM 470 CA PHE A 33 -9.464 -5.293 0.124 1.00 0.00 C ATOM 471 C PHE A 33 -9.938 -4.444 1.319 1.00 0.00 C ATOM 472 O PHE A 33 -11.071 -3.962 1.329 1.00 0.00 O ATOM 473 CB PHE A 33 -9.654 -6.779 0.439 1.00 0.00 C ATOM 474 CG PHE A 33 -9.392 -7.684 -0.729 1.00 0.00 C ATOM 475 CD1 PHE A 33 -10.394 -7.957 -1.645 1.00 0.00 C ATOM 476 CD2 PHE A 33 -8.148 -8.265 -0.906 1.00 0.00 C ATOM 477 CE1 PHE A 33 -10.159 -8.796 -2.718 1.00 0.00 C ATOM 478 CE2 PHE A 33 -7.905 -9.103 -1.977 1.00 0.00 C ATOM 479 CZ PHE A 33 -8.913 -9.369 -2.884 1.00 0.00 C ATOM 0 H PHE A 33 -7.528 -5.879 -0.438 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.077 -5.004 -0.729 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -8.989 -7.055 1.257 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -10.674 -6.939 0.789 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -11.369 -7.510 -1.520 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.358 -8.061 -0.198 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -10.948 -9.003 -3.425 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -6.930 -9.549 -2.105 1.00 0.00 H new ATOM 0 HZ PHE A 33 -8.727 -10.024 -3.722 1.00 0.00 H new ATOM 489 N LEU A 34 -9.075 -4.236 2.310 1.00 0.00 N ATOM 490 CA LEU A 34 -9.494 -3.568 3.541 1.00 0.00 C ATOM 491 C LEU A 34 -8.813 -2.216 3.746 1.00 0.00 C ATOM 492 O LEU A 34 -8.901 -1.638 4.830 1.00 0.00 O ATOM 493 CB LEU A 34 -9.238 -4.457 4.769 1.00 0.00 C ATOM 494 CG LEU A 34 -10.137 -5.692 4.916 1.00 0.00 C ATOM 495 CD1 LEU A 34 -11.609 -5.311 4.876 1.00 0.00 C ATOM 496 CD2 LEU A 34 -9.826 -6.717 3.846 1.00 0.00 C ATOM 0 H LEU A 34 -8.094 -4.516 2.288 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.564 -3.389 3.433 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.201 -4.791 4.739 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.350 -3.844 5.664 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.930 -6.136 5.890 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -12.220 -6.207 4.983 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.829 -4.623 5.692 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.834 -4.829 3.925 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -10.476 -7.583 3.972 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.992 -6.278 2.862 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.785 -7.029 3.933 1.00 0.00 H new ATOM 508 N GLY A 35 -8.142 -1.696 2.729 1.00 0.00 N ATOM 509 CA GLY A 35 -7.518 -0.397 2.884 1.00 0.00 C ATOM 510 C GLY A 35 -6.492 -0.095 1.817 1.00 0.00 C ATOM 511 O GLY A 35 -6.444 -0.756 0.789 1.00 0.00 O ATOM 0 H GLY A 35 -8.019 -2.138 1.818 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.289 0.373 2.865 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.040 -0.346 3.862 1.00 0.00 H new ATOM 515 N THR A 36 -5.651 0.889 2.072 1.00 0.00 N ATOM 516 CA THR A 36 -4.676 1.328 1.089 1.00 0.00 C ATOM 517 C THR A 36 -3.332 0.647 1.318 1.00 0.00 C ATOM 518 O THR A 36 -2.714 0.800 2.370 1.00 0.00 O ATOM 519 CB THR A 36 -4.510 2.860 1.123 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.788 3.477 0.914 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.537 3.337 0.051 1.00 0.00 C ATOM 0 H THR A 36 -5.623 1.401 2.954 1.00 0.00 H new ATOM 0 HA THR A 36 -5.045 1.044 0.104 1.00 0.00 H new ATOM 0 HB THR A 36 -4.107 3.140 2.096 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.857 4.283 1.468 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.442 4.422 0.102 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.561 2.880 0.216 1.00 0.00 H new ATOM 0 HG23 THR A 36 -3.910 3.051 -0.932 1.00 0.00 H new ATOM 529 N CYS A 37 -2.905 -0.122 0.329 1.00 0.00 N ATOM 530 CA CYS A 37 -1.658 -0.860 0.396 1.00 0.00 C ATOM 531 C CYS A 37 -0.499 -0.001 -0.079 1.00 0.00 C ATOM 532 O CYS A 37 -0.344 0.262 -1.278 1.00 0.00 O ATOM 533 CB CYS A 37 -1.750 -2.139 -0.445 1.00 0.00 C ATOM 534 SG CYS A 37 -0.181 -3.050 -0.598 1.00 0.00 S ATOM 0 H CYS A 37 -3.416 -0.251 -0.544 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.479 -1.135 1.435 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.497 -2.798 -0.003 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.104 -1.879 -1.442 1.00 0.00 H new ATOM 539 N CYS A 38 0.301 0.442 0.870 1.00 0.00 N ATOM 540 CA CYS A 38 1.479 1.227 0.576 1.00 0.00 C ATOM 541 C CYS A 38 2.666 0.294 0.392 1.00 0.00 C ATOM 542 O CYS A 38 3.117 -0.354 1.344 1.00 0.00 O ATOM 543 CB CYS A 38 1.734 2.227 1.701 1.00 0.00 C ATOM 544 SG CYS A 38 0.421 3.475 1.897 1.00 0.00 S ATOM 0 H CYS A 38 0.152 0.268 1.864 1.00 0.00 H new ATOM 0 HA CYS A 38 1.330 1.791 -0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.846 1.682 2.639 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.679 2.736 1.513 1.00 0.00 H new ATOM 549 N THR A 39 3.155 0.207 -0.834 1.00 0.00 N ATOM 550 CA THR A 39 4.164 -0.773 -1.172 1.00 0.00 C ATOM 551 C THR A 39 5.535 -0.180 -1.452 1.00 0.00 C ATOM 552 O THR A 39 5.726 0.582 -2.402 1.00 0.00 O ATOM 553 CB THR A 39 3.731 -1.610 -2.380 1.00 0.00 C ATOM 554 OG1 THR A 39 2.789 -0.881 -3.178 1.00 0.00 O ATOM 555 CG2 THR A 39 3.122 -2.917 -1.923 1.00 0.00 C ATOM 0 H THR A 39 2.867 0.805 -1.609 1.00 0.00 H new ATOM 0 HA THR A 39 4.258 -1.399 -0.285 1.00 0.00 H new ATOM 0 HB THR A 39 4.611 -1.826 -2.985 1.00 0.00 H new ATOM 0 HG1 THR A 39 2.123 -1.499 -3.544 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.819 -3.501 -2.792 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.857 -3.479 -1.346 1.00 0.00 H new ATOM 0 HG23 THR A 39 2.250 -2.714 -1.301 1.00 0.00 H new ATOM 563 N PRO A 40 6.496 -0.496 -0.585 1.00 0.00 N ATOM 564 CA PRO A 40 7.904 -0.407 -0.903 1.00 0.00 C ATOM 565 C PRO A 40 8.379 -1.744 -1.471 1.00 0.00 C ATOM 566 O PRO A 40 7.598 -2.489 -2.072 1.00 0.00 O ATOM 567 CB PRO A 40 8.531 -0.129 0.460 1.00 0.00 C ATOM 568 CG PRO A 40 7.651 -0.839 1.436 1.00 0.00 C ATOM 569 CD PRO A 40 6.284 -0.941 0.802 1.00 0.00 C ATOM 0 HA PRO A 40 8.157 0.349 -1.646 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.555 -0.500 0.508 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.570 0.940 0.667 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.046 -1.829 1.663 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.600 -0.293 2.378 1.00 0.00 H new ATOM 0 HD2 PRO A 40 5.903 -1.961 0.839 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.558 -0.311 1.316 1.00 0.00 H new ATOM 577 N ALA A 41 9.638 -2.058 -1.269 1.00 0.00 N ATOM 578 CA ALA A 41 10.189 -3.312 -1.752 1.00 0.00 C ATOM 579 C ALA A 41 10.944 -4.023 -0.640 1.00 0.00 C ATOM 580 O ALA A 41 12.174 -4.083 -0.652 1.00 0.00 O ATOM 581 CB ALA A 41 11.095 -3.069 -2.950 1.00 0.00 C ATOM 0 H ALA A 41 10.304 -1.465 -0.774 1.00 0.00 H new ATOM 0 HA ALA A 41 9.367 -3.953 -2.071 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.499 -4.019 -3.299 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.522 -2.602 -3.751 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.914 -2.411 -2.659 1.00 0.00 H new ATOM 587 N ASP A 42 10.212 -4.531 0.344 1.00 0.00 N ATOM 588 CA ASP A 42 10.828 -5.268 1.436 1.00 0.00 C ATOM 589 C ASP A 42 11.012 -6.727 1.050 1.00 0.00 C ATOM 590 O ASP A 42 10.014 -7.475 1.042 1.00 0.00 O ATOM 591 CB ASP A 42 9.986 -5.164 2.707 1.00 0.00 C ATOM 592 CG ASP A 42 10.632 -5.879 3.876 1.00 0.00 C ATOM 593 OD1 ASP A 42 11.666 -5.387 4.380 1.00 0.00 O ATOM 594 OD2 ASP A 42 10.110 -6.930 4.306 1.00 0.00 O ATOM 595 OXT ASP A 42 12.157 -7.119 0.739 1.00 0.00 O ATOM 0 H ASP A 42 9.197 -4.446 0.407 1.00 0.00 H new ATOM 0 HA ASP A 42 11.805 -4.827 1.634 1.00 0.00 H new ATOM 0 HB2 ASP A 42 9.840 -4.114 2.960 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.999 -5.588 2.524 1.00 0.00 H new TER 600 ASP A 42