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 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 162:sc= 0.00519 USER MOD Single : A 24 THR OG1 : rot 73:sc= -3.04! USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -14.550 -2.771 0.923 1.00 0.00 N HETATM 2 CA PCA A 1 -13.787 -1.546 1.225 1.00 0.00 C HETATM 3 CB PCA A 1 -12.774 -2.044 2.224 1.00 0.00 C HETATM 4 CG PCA A 1 -13.170 -3.419 2.614 1.00 0.00 C HETATM 5 CD PCA A 1 -14.291 -3.851 1.691 1.00 0.00 C HETATM 6 OE PCA A 1 -15.031 -4.814 1.895 1.00 0.00 O HETATM 7 C PCA A 1 -13.122 -0.902 0.013 1.00 0.00 C HETATM 8 O PCA A 1 -12.763 -1.592 -0.947 1.00 0.00 O HETATM 0 H2 PCA A 1 -14.969 -3.144 1.799 1.00 0.00 H new HETATM 0 HA PCA A 1 -14.428 -0.744 1.591 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.774 -2.042 1.790 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -12.744 -1.392 3.097 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -12.323 -4.100 2.532 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -13.499 -3.443 3.653 1.00 0.00 H new ATOM 15 N TRP A 2 -12.961 0.424 0.072 1.00 0.00 N ATOM 16 CA TRP A 2 -12.338 1.188 -1.015 1.00 0.00 C ATOM 17 C TRP A 2 -10.860 1.473 -0.732 1.00 0.00 C ATOM 18 O TRP A 2 -10.100 1.782 -1.652 1.00 0.00 O ATOM 19 CB TRP A 2 -13.085 2.505 -1.238 1.00 0.00 C ATOM 20 CG TRP A 2 -14.451 2.328 -1.838 1.00 0.00 C ATOM 21 CD1 TRP A 2 -15.634 2.244 -1.163 1.00 0.00 C ATOM 22 CD2 TRP A 2 -14.776 2.207 -3.234 1.00 0.00 C ATOM 23 NE1 TRP A 2 -16.673 2.081 -2.047 1.00 0.00 N ATOM 24 CE2 TRP A 2 -16.174 2.056 -3.322 1.00 0.00 C ATOM 25 CE3 TRP A 2 -14.027 2.215 -4.417 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -16.833 1.912 -4.540 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -14.683 2.073 -5.626 1.00 0.00 C ATOM 28 CH2 TRP A 2 -16.074 1.924 -5.678 1.00 0.00 C ATOM 0 H TRP A 2 -13.255 0.993 0.865 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.399 0.579 -1.917 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.181 3.025 -0.285 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.491 3.144 -1.891 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -15.738 2.298 -0.089 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -17.657 1.993 -1.794 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -12.954 2.330 -4.386 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -17.906 1.795 -4.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.114 2.077 -6.544 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -16.558 1.816 -6.637 1.00 0.00 H new ATOM 39 N CYS A 3 -10.462 1.360 0.545 1.00 0.00 N ATOM 40 CA CYS A 3 -9.082 1.603 0.969 1.00 0.00 C ATOM 41 C CYS A 3 -8.202 0.372 0.743 1.00 0.00 C ATOM 42 O CYS A 3 -8.700 -0.757 0.685 1.00 0.00 O ATOM 43 CB CYS A 3 -9.039 2.018 2.448 1.00 0.00 C ATOM 44 SG CYS A 3 -9.604 0.734 3.618 1.00 0.00 S ATOM 0 H CYS A 3 -11.088 1.099 1.307 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.688 2.416 0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.017 2.298 2.703 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.656 2.907 2.580 1.00 0.00 H new ATOM 49 N ALA A 4 -6.892 0.611 0.617 1.00 0.00 N ATOM 50 CA ALA A 4 -5.909 -0.453 0.403 1.00 0.00 C ATOM 51 C ALA A 4 -5.491 -1.081 1.737 1.00 0.00 C ATOM 52 O ALA A 4 -4.968 -0.395 2.617 1.00 0.00 O ATOM 53 CB ALA A 4 -4.703 0.105 -0.345 1.00 0.00 C ATOM 0 H ALA A 4 -6.486 1.546 0.661 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.361 -1.239 -0.202 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.973 -0.689 -0.503 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.024 0.500 -1.309 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.249 0.904 0.241 1.00 0.00 H new ATOM 59 N GLU A 5 -5.732 -2.391 1.874 1.00 0.00 N ATOM 60 CA GLU A 5 -5.407 -3.122 3.104 1.00 0.00 C ATOM 61 C GLU A 5 -3.969 -3.682 3.071 1.00 0.00 C ATOM 62 O GLU A 5 -3.117 -3.162 2.344 1.00 0.00 O ATOM 63 CB GLU A 5 -6.464 -4.230 3.357 1.00 0.00 C ATOM 64 CG GLU A 5 -6.514 -5.336 2.302 1.00 0.00 C ATOM 65 CD GLU A 5 -7.711 -6.252 2.472 1.00 0.00 C ATOM 66 OE1 GLU A 5 -8.772 -5.956 1.883 1.00 0.00 O ATOM 67 OE2 GLU A 5 -7.587 -7.262 3.194 1.00 0.00 O ATOM 0 H GLU A 5 -6.152 -2.967 1.145 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.442 -2.426 3.942 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.265 -4.685 4.328 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.448 -3.764 3.419 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.544 -4.885 1.310 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.599 -5.926 2.356 1.00 0.00 H new ATOM 74 N GLU A 6 -3.716 -4.741 3.861 1.00 0.00 N ATOM 75 CA GLU A 6 -2.393 -5.374 3.938 1.00 0.00 C ATOM 76 C GLU A 6 -2.167 -6.342 2.769 1.00 0.00 C ATOM 77 O GLU A 6 -2.837 -7.375 2.662 1.00 0.00 O ATOM 78 CB GLU A 6 -2.200 -6.092 5.297 1.00 0.00 C ATOM 79 CG GLU A 6 -3.312 -7.067 5.686 1.00 0.00 C ATOM 80 CD GLU A 6 -3.062 -7.735 7.025 1.00 0.00 C ATOM 81 OE1 GLU A 6 -3.498 -7.180 8.056 1.00 0.00 O ATOM 82 OE2 GLU A 6 -2.427 -8.810 7.041 1.00 0.00 O ATOM 0 H GLU A 6 -4.419 -5.177 4.458 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.645 -4.585 3.863 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.256 -6.636 5.271 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.112 -5.337 6.078 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.262 -6.533 5.722 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.406 -7.832 4.915 1.00 0.00 H new ATOM 89 N GLY A 7 -1.223 -5.977 1.900 1.00 0.00 N ATOM 90 CA GLY A 7 -0.906 -6.793 0.735 1.00 0.00 C ATOM 91 C GLY A 7 -1.479 -6.221 -0.553 1.00 0.00 C ATOM 92 O GLY A 7 -1.431 -6.874 -1.599 1.00 0.00 O ATOM 0 H GLY A 7 -0.669 -5.125 1.983 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.176 -6.879 0.640 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.294 -7.800 0.885 1.00 0.00 H new ATOM 96 N GLU A 8 -2.021 -5.000 -0.465 1.00 0.00 N ATOM 97 CA GLU A 8 -2.609 -4.317 -1.616 1.00 0.00 C ATOM 98 C GLU A 8 -1.827 -3.048 -1.943 1.00 0.00 C ATOM 99 O GLU A 8 -1.109 -2.515 -1.089 1.00 0.00 O ATOM 100 CB GLU A 8 -4.082 -3.971 -1.340 1.00 0.00 C ATOM 101 CG GLU A 8 -5.030 -5.164 -1.407 1.00 0.00 C ATOM 102 CD GLU A 8 -5.362 -5.584 -2.830 1.00 0.00 C ATOM 103 OE1 GLU A 8 -4.630 -6.430 -3.384 1.00 0.00 O ATOM 104 OE2 GLU A 8 -6.351 -5.064 -3.388 1.00 0.00 O ATOM 0 H GLU A 8 -2.063 -4.464 0.402 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.560 -4.988 -2.473 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.157 -3.517 -0.352 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.408 -3.222 -2.061 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.581 -6.007 -0.881 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.953 -4.917 -0.883 1.00 0.00 H new ATOM 111 N SER A 9 -1.978 -2.565 -3.182 1.00 0.00 N ATOM 112 CA SER A 9 -1.285 -1.360 -3.643 1.00 0.00 C ATOM 113 C SER A 9 -1.997 -0.089 -3.185 1.00 0.00 C ATOM 114 O SER A 9 -3.224 0.014 -3.284 1.00 0.00 O ATOM 115 CB SER A 9 -1.168 -1.375 -5.167 1.00 0.00 C ATOM 116 OG SER A 9 -2.443 -1.478 -5.783 1.00 0.00 O ATOM 0 H SER A 9 -2.578 -2.995 -3.886 1.00 0.00 H new ATOM 0 HA SER A 9 -0.288 -1.360 -3.201 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.672 -0.465 -5.504 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.543 -2.213 -5.477 1.00 0.00 H new ATOM 0 HG SER A 9 -2.336 -1.483 -6.757 1.00 0.00 H new ATOM 122 N CYS A 10 -1.212 0.868 -2.684 1.00 0.00 N ATOM 123 CA CYS A 10 -1.750 2.141 -2.203 1.00 0.00 C ATOM 124 C CYS A 10 -1.449 3.271 -3.200 1.00 0.00 C ATOM 125 O CYS A 10 -1.182 4.416 -2.813 1.00 0.00 O ATOM 126 CB CYS A 10 -1.186 2.461 -0.808 1.00 0.00 C ATOM 127 SG CYS A 10 0.614 2.742 -0.760 1.00 0.00 S ATOM 0 H CYS A 10 -0.199 0.784 -2.601 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.834 2.055 -2.121 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.689 3.348 -0.423 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.430 1.639 -0.135 1.00 0.00 H new ATOM 132 N GLU A 11 -1.520 2.934 -4.496 1.00 0.00 N ATOM 133 CA GLU A 11 -1.262 3.893 -5.578 1.00 0.00 C ATOM 134 C GLU A 11 -2.533 4.670 -5.972 1.00 0.00 C ATOM 135 O GLU A 11 -2.453 5.677 -6.681 1.00 0.00 O ATOM 136 CB GLU A 11 -0.657 3.173 -6.805 1.00 0.00 C ATOM 137 CG GLU A 11 -1.551 2.107 -7.445 1.00 0.00 C ATOM 138 CD GLU A 11 -1.084 1.705 -8.830 1.00 0.00 C ATOM 139 OE1 GLU A 11 -1.187 2.535 -9.758 1.00 0.00 O ATOM 140 OE2 GLU A 11 -0.616 0.558 -8.989 1.00 0.00 O ATOM 0 H GLU A 11 -1.756 1.996 -4.821 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.540 4.621 -5.208 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.413 3.920 -7.560 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.281 2.705 -6.505 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.574 1.226 -6.804 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.572 2.484 -7.506 1.00 0.00 H new ATOM 147 N VAL A 12 -3.689 4.187 -5.503 1.00 0.00 N ATOM 148 CA VAL A 12 -4.977 4.817 -5.794 1.00 0.00 C ATOM 149 C VAL A 12 -5.689 5.196 -4.483 1.00 0.00 C ATOM 150 O VAL A 12 -6.327 6.249 -4.400 1.00 0.00 O ATOM 151 CB VAL A 12 -5.870 3.899 -6.703 1.00 0.00 C ATOM 152 CG1 VAL A 12 -6.220 2.562 -6.037 1.00 0.00 C ATOM 153 CG2 VAL A 12 -7.137 4.624 -7.164 1.00 0.00 C ATOM 0 H VAL A 12 -3.756 3.355 -4.916 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.797 5.733 -6.356 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.268 3.668 -7.582 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.838 1.970 -6.712 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.303 2.017 -5.812 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.767 2.748 -5.113 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.730 3.958 -7.791 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.723 4.921 -6.294 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.861 5.510 -7.736 1.00 0.00 H new ATOM 163 N TYR A 13 -5.567 4.323 -3.477 1.00 0.00 N ATOM 164 CA TYR A 13 -6.175 4.547 -2.172 1.00 0.00 C ATOM 165 C TYR A 13 -5.173 4.292 -1.033 1.00 0.00 C ATOM 166 O TYR A 13 -4.245 3.495 -1.193 1.00 0.00 O ATOM 167 CB TYR A 13 -7.409 3.660 -1.988 1.00 0.00 C ATOM 168 CG TYR A 13 -8.681 4.239 -2.574 1.00 0.00 C ATOM 169 CD1 TYR A 13 -8.972 4.115 -3.928 1.00 0.00 C ATOM 170 CD2 TYR A 13 -9.595 4.909 -1.767 1.00 0.00 C ATOM 171 CE1 TYR A 13 -10.133 4.642 -4.460 1.00 0.00 C ATOM 172 CE2 TYR A 13 -10.758 5.439 -2.293 1.00 0.00 C ATOM 173 CZ TYR A 13 -11.022 5.303 -3.638 1.00 0.00 C ATOM 174 OH TYR A 13 -12.180 5.827 -4.165 1.00 0.00 O ATOM 0 H TYR A 13 -5.047 3.449 -3.549 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.480 5.593 -2.131 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.218 2.691 -2.448 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.560 3.483 -0.923 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.279 3.598 -4.575 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.392 5.017 -0.712 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.344 4.537 -5.514 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.456 5.957 -1.653 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.697 6.259 -3.453 1.00 0.00 H new ATOM 184 N PRO A 14 -5.356 4.971 0.140 1.00 0.00 N ATOM 185 CA PRO A 14 -4.469 4.819 1.319 1.00 0.00 C ATOM 186 C PRO A 14 -4.618 3.449 2.004 1.00 0.00 C ATOM 187 O PRO A 14 -5.239 2.544 1.446 1.00 0.00 O ATOM 188 CB PRO A 14 -4.945 5.948 2.253 1.00 0.00 C ATOM 189 CG PRO A 14 -6.363 6.199 1.872 1.00 0.00 C ATOM 190 CD PRO A 14 -6.436 5.951 0.397 1.00 0.00 C ATOM 0 HA PRO A 14 -3.414 4.877 1.050 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -4.865 5.653 3.299 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.339 6.845 2.127 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.037 5.536 2.414 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.658 7.220 2.112 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.410 5.556 0.107 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.283 6.870 -0.169 1.00 0.00 H new ATOM 198 N CYS A 15 -4.041 3.307 3.210 1.00 0.00 N ATOM 199 CA CYS A 15 -4.128 2.060 3.973 1.00 0.00 C ATOM 200 C CYS A 15 -5.440 2.009 4.774 1.00 0.00 C ATOM 201 O CYS A 15 -6.203 2.981 4.776 1.00 0.00 O ATOM 202 CB CYS A 15 -2.912 1.908 4.891 1.00 0.00 C ATOM 203 SG CYS A 15 -1.303 2.051 4.038 1.00 0.00 S ATOM 0 H CYS A 15 -3.510 4.044 3.674 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.129 1.223 3.275 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.964 2.666 5.672 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.963 0.938 5.385 1.00 0.00 H new ATOM 208 N CYS A 16 -5.696 0.881 5.450 1.00 0.00 N ATOM 209 CA CYS A 16 -6.936 0.710 6.210 1.00 0.00 C ATOM 210 C CYS A 16 -6.692 0.549 7.715 1.00 0.00 C ATOM 211 O CYS A 16 -7.248 1.307 8.517 1.00 0.00 O ATOM 212 CB CYS A 16 -7.710 -0.495 5.669 1.00 0.00 C ATOM 213 SG CYS A 16 -7.977 -0.458 3.863 1.00 0.00 S ATOM 0 H CYS A 16 -5.065 0.080 5.485 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.523 1.619 6.082 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.170 -1.406 5.927 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.678 -0.546 6.168 1.00 0.00 H new ATOM 218 N ASP A 17 -5.861 -0.434 8.091 1.00 0.00 N ATOM 219 CA ASP A 17 -5.559 -0.712 9.506 1.00 0.00 C ATOM 220 C ASP A 17 -4.425 0.175 10.052 1.00 0.00 C ATOM 221 O ASP A 17 -3.910 -0.067 11.151 1.00 0.00 O ATOM 222 CB ASP A 17 -5.198 -2.196 9.676 1.00 0.00 C ATOM 223 CG ASP A 17 -6.396 -3.112 9.502 1.00 0.00 C ATOM 224 OD1 ASP A 17 -7.078 -3.397 10.509 1.00 0.00 O ATOM 225 OD2 ASP A 17 -6.651 -3.544 8.358 1.00 0.00 O ATOM 0 H ASP A 17 -5.384 -1.052 7.434 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.453 -0.478 10.084 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.431 -2.465 8.950 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.768 -2.350 10.666 1.00 0.00 H new ATOM 230 N GLY A 18 -4.059 1.213 9.288 1.00 0.00 N ATOM 231 CA GLY A 18 -2.990 2.120 9.696 1.00 0.00 C ATOM 232 C GLY A 18 -1.625 1.659 9.213 1.00 0.00 C ATOM 233 O GLY A 18 -0.619 1.849 9.902 1.00 0.00 O ATOM 0 H GLY A 18 -4.487 1.441 8.391 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.194 3.117 9.305 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.980 2.200 10.783 1.00 0.00 H new ATOM 237 N LEU A 19 -1.605 1.053 8.020 1.00 0.00 N ATOM 238 CA LEU A 19 -0.380 0.536 7.402 1.00 0.00 C ATOM 239 C LEU A 19 0.426 1.656 6.734 1.00 0.00 C ATOM 240 O LEU A 19 -0.070 2.775 6.563 1.00 0.00 O ATOM 241 CB LEU A 19 -0.741 -0.540 6.367 1.00 0.00 C ATOM 242 CG LEU A 19 -1.630 -1.685 6.877 1.00 0.00 C ATOM 243 CD1 LEU A 19 -2.647 -2.098 5.820 1.00 0.00 C ATOM 244 CD2 LEU A 19 -0.786 -2.881 7.285 1.00 0.00 C ATOM 0 H LEU A 19 -2.441 0.907 7.455 1.00 0.00 H new ATOM 0 HA LEU A 19 0.240 0.100 8.185 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.246 -0.058 5.530 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.183 -0.968 5.978 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.169 -1.323 7.752 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.264 -2.910 6.206 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.281 -1.247 5.573 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.125 -2.433 4.924 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.436 -3.680 7.643 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.216 -3.234 6.426 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.100 -2.588 8.080 1.00 0.00 H new ATOM 256 N ILE A 20 1.670 1.337 6.367 1.00 0.00 N ATOM 257 CA ILE A 20 2.567 2.291 5.716 1.00 0.00 C ATOM 258 C ILE A 20 2.803 1.887 4.260 1.00 0.00 C ATOM 259 O ILE A 20 2.885 0.700 3.940 1.00 0.00 O ATOM 260 CB ILE A 20 3.936 2.388 6.464 1.00 0.00 C ATOM 261 CG1 ILE A 20 3.728 2.867 7.911 1.00 0.00 C ATOM 262 CG2 ILE A 20 4.908 3.327 5.737 1.00 0.00 C ATOM 263 CD1 ILE A 20 4.585 2.134 8.926 1.00 0.00 C ATOM 0 H ILE A 20 2.081 0.415 6.512 1.00 0.00 H new ATOM 0 HA ILE A 20 2.089 3.270 5.748 1.00 0.00 H new ATOM 0 HB ILE A 20 4.374 1.390 6.478 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.947 3.933 7.966 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.678 2.743 8.178 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.850 3.371 6.284 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.091 2.952 4.730 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.475 4.326 5.680 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.384 2.526 9.923 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.350 1.070 8.900 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.638 2.279 8.685 1.00 0.00 H new ATOM 275 N CYS A 21 2.921 2.896 3.390 1.00 0.00 N ATOM 276 CA CYS A 21 3.176 2.681 1.967 1.00 0.00 C ATOM 277 C CYS A 21 4.669 2.458 1.727 1.00 0.00 C ATOM 278 O CYS A 21 5.469 3.402 1.756 1.00 0.00 O ATOM 279 CB CYS A 21 2.674 3.878 1.159 1.00 0.00 C ATOM 280 SG CYS A 21 0.872 3.896 0.892 1.00 0.00 S ATOM 0 H CYS A 21 2.842 3.878 3.653 1.00 0.00 H new ATOM 0 HA CYS A 21 2.638 1.791 1.640 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.963 4.795 1.672 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.174 3.883 0.190 1.00 0.00 H new ATOM 285 N TYR A 22 5.030 1.190 1.514 1.00 0.00 N ATOM 286 CA TYR A 22 6.412 0.798 1.278 1.00 0.00 C ATOM 287 C TYR A 22 6.828 1.054 -0.172 1.00 0.00 C ATOM 288 O TYR A 22 6.035 0.826 -1.082 1.00 0.00 O ATOM 289 CB TYR A 22 6.602 -0.677 1.618 1.00 0.00 C ATOM 290 CG TYR A 22 6.797 -0.937 3.092 1.00 0.00 C ATOM 291 CD1 TYR A 22 8.066 -0.905 3.655 1.00 0.00 C ATOM 292 CD2 TYR A 22 5.716 -1.211 3.921 1.00 0.00 C ATOM 293 CE1 TYR A 22 8.254 -1.140 5.001 1.00 0.00 C ATOM 294 CE2 TYR A 22 5.898 -1.446 5.271 1.00 0.00 C ATOM 295 CZ TYR A 22 7.168 -1.409 5.806 1.00 0.00 C ATOM 296 OH TYR A 22 7.353 -1.643 7.150 1.00 0.00 O ATOM 0 H TYR A 22 4.371 0.412 1.501 1.00 0.00 H new ATOM 0 HA TYR A 22 7.046 1.406 1.923 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.733 -1.236 1.271 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.465 -1.059 1.073 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.920 -0.693 3.029 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.720 -1.241 3.505 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.248 -1.113 5.422 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.049 -1.658 5.904 1.00 0.00 H new ATOM 0 HH TYR A 22 6.501 -1.532 7.622 1.00 0.00 H new ATOM 306 N PRO A 23 8.086 1.529 -0.403 1.00 0.00 N ATOM 307 CA PRO A 23 8.604 1.807 -1.759 1.00 0.00 C ATOM 308 C PRO A 23 8.848 0.515 -2.559 1.00 0.00 C ATOM 309 O PRO A 23 9.986 0.180 -2.920 1.00 0.00 O ATOM 310 CB PRO A 23 9.913 2.566 -1.485 1.00 0.00 C ATOM 311 CG PRO A 23 10.352 2.123 -0.128 1.00 0.00 C ATOM 312 CD PRO A 23 9.091 1.837 0.643 1.00 0.00 C ATOM 0 HA PRO A 23 7.903 2.375 -2.371 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.667 2.333 -2.237 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.756 3.644 -1.514 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.980 1.235 -0.192 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.943 2.896 0.363 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.224 0.998 1.327 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.789 2.694 1.245 1.00 0.00 H new ATOM 320 N THR A 24 7.752 -0.196 -2.829 1.00 0.00 N ATOM 321 CA THR A 24 7.795 -1.463 -3.557 1.00 0.00 C ATOM 322 C THR A 24 7.536 -1.247 -5.043 1.00 0.00 C ATOM 323 O THR A 24 6.842 -0.300 -5.425 1.00 0.00 O ATOM 324 CB THR A 24 6.766 -2.476 -2.993 1.00 0.00 C ATOM 325 OG1 THR A 24 5.429 -2.014 -3.228 1.00 0.00 O ATOM 326 CG2 THR A 24 6.962 -2.685 -1.497 1.00 0.00 C ATOM 0 H THR A 24 6.813 0.090 -2.550 1.00 0.00 H new ATOM 0 HA THR A 24 8.796 -1.875 -3.426 1.00 0.00 H new ATOM 0 HB THR A 24 6.924 -3.424 -3.507 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.210 -2.115 -4.178 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.226 -3.400 -1.130 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.965 -3.069 -1.312 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.835 -1.735 -0.977 1.00 0.00 H new ATOM 334 N PHE A 25 8.095 -2.129 -5.870 1.00 0.00 N ATOM 335 CA PHE A 25 7.931 -2.034 -7.314 1.00 0.00 C ATOM 336 C PHE A 25 6.983 -3.110 -7.847 1.00 0.00 C ATOM 337 O PHE A 25 6.979 -4.236 -7.341 1.00 0.00 O ATOM 338 CB PHE A 25 9.286 -2.124 -8.016 1.00 0.00 C ATOM 339 CG PHE A 25 9.847 -0.787 -8.423 1.00 0.00 C ATOM 340 CD1 PHE A 25 10.445 0.050 -7.490 1.00 0.00 C ATOM 341 CD2 PHE A 25 9.775 -0.369 -9.742 1.00 0.00 C ATOM 342 CE1 PHE A 25 10.958 1.276 -7.867 1.00 0.00 C ATOM 343 CE2 PHE A 25 10.286 0.856 -10.124 1.00 0.00 C ATOM 344 CZ PHE A 25 10.878 1.679 -9.187 1.00 0.00 C ATOM 0 H PHE A 25 8.665 -2.917 -5.562 1.00 0.00 H new ATOM 0 HA PHE A 25 7.486 -1.063 -7.530 1.00 0.00 H new ATOM 0 HB2 PHE A 25 9.996 -2.620 -7.354 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.185 -2.751 -8.902 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.510 -0.261 -6.458 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.314 -1.009 -10.480 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.421 1.918 -7.132 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.222 1.170 -11.155 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.278 2.637 -9.485 1.00 0.00 H new ATOM 354 N PRO A 26 6.161 -2.774 -8.884 1.00 0.00 N ATOM 355 CA PRO A 26 6.133 -1.438 -9.521 1.00 0.00 C ATOM 356 C PRO A 26 5.399 -0.383 -8.680 1.00 0.00 C ATOM 357 O PRO A 26 5.807 0.782 -8.653 1.00 0.00 O ATOM 358 CB PRO A 26 5.388 -1.670 -10.842 1.00 0.00 C ATOM 359 CG PRO A 26 5.124 -3.140 -10.930 1.00 0.00 C ATOM 360 CD PRO A 26 5.199 -3.679 -9.529 1.00 0.00 C ATOM 0 HA PRO A 26 7.142 -1.046 -9.646 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.455 -1.107 -10.865 1.00 0.00 H new ATOM 0 HB3 PRO A 26 5.986 -1.332 -11.689 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.143 -3.331 -11.366 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.858 -3.627 -11.571 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.228 -3.657 -9.034 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.542 -4.713 -9.511 1.00 0.00 H new ATOM 368 N GLU A 27 4.322 -0.802 -8.002 1.00 0.00 N ATOM 369 CA GLU A 27 3.535 0.102 -7.157 1.00 0.00 C ATOM 370 C GLU A 27 3.726 -0.226 -5.665 1.00 0.00 C ATOM 371 O GLU A 27 3.885 -1.398 -5.315 1.00 0.00 O ATOM 372 CB GLU A 27 2.036 0.071 -7.532 1.00 0.00 C ATOM 373 CG GLU A 27 1.427 -1.325 -7.695 1.00 0.00 C ATOM 374 CD GLU A 27 1.454 -1.807 -9.130 1.00 0.00 C ATOM 375 OE1 GLU A 27 2.532 -2.226 -9.596 1.00 0.00 O ATOM 376 OE2 GLU A 27 0.395 -1.763 -9.793 1.00 0.00 O ATOM 0 H GLU A 27 3.977 -1.762 -8.023 1.00 0.00 H new ATOM 0 HA GLU A 27 3.903 1.112 -7.336 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.476 0.606 -6.765 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.901 0.619 -8.465 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.972 -2.031 -7.068 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.397 -1.312 -7.339 1.00 0.00 H new ATOM 383 N PRO A 28 3.707 0.806 -4.756 1.00 0.00 N ATOM 384 CA PRO A 28 3.883 0.597 -3.297 1.00 0.00 C ATOM 385 C PRO A 28 2.755 -0.225 -2.660 1.00 0.00 C ATOM 386 O PRO A 28 1.648 -0.297 -3.203 1.00 0.00 O ATOM 387 CB PRO A 28 3.891 2.020 -2.722 1.00 0.00 C ATOM 388 CG PRO A 28 3.220 2.868 -3.745 1.00 0.00 C ATOM 389 CD PRO A 28 3.539 2.246 -5.075 1.00 0.00 C ATOM 0 HA PRO A 28 4.790 0.028 -3.091 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.362 2.061 -1.770 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.909 2.362 -2.536 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.143 2.901 -3.578 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.582 3.895 -3.698 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.737 2.406 -5.795 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.445 2.669 -5.508 1.00 0.00 H new ATOM 397 N ILE A 29 3.057 -0.835 -1.510 1.00 0.00 N ATOM 398 CA ILE A 29 2.088 -1.660 -0.780 1.00 0.00 C ATOM 399 C ILE A 29 1.927 -1.136 0.649 1.00 0.00 C ATOM 400 O ILE A 29 2.842 -0.518 1.202 1.00 0.00 O ATOM 401 CB ILE A 29 2.517 -3.170 -0.750 1.00 0.00 C ATOM 402 CG1 ILE A 29 3.034 -3.661 -2.134 1.00 0.00 C ATOM 403 CG2 ILE A 29 1.382 -4.077 -0.252 1.00 0.00 C ATOM 404 CD1 ILE A 29 2.066 -3.501 -3.309 1.00 0.00 C ATOM 0 H ILE A 29 3.971 -0.773 -1.062 1.00 0.00 H new ATOM 0 HA ILE A 29 1.134 -1.594 -1.304 1.00 0.00 H new ATOM 0 HB ILE A 29 3.342 -3.238 -0.041 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.951 -3.121 -2.369 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.298 -4.715 -2.048 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.720 -5.113 -0.247 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.098 -3.783 0.758 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.521 -3.980 -0.914 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.534 -3.876 -4.219 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.155 -4.066 -3.110 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.819 -2.447 -3.436 1.00 0.00 H new ATOM 416 N CYS A 30 0.752 -1.394 1.235 1.00 0.00 N ATOM 417 CA CYS A 30 0.440 -0.966 2.594 1.00 0.00 C ATOM 418 C CYS A 30 0.858 -2.034 3.615 1.00 0.00 C ATOM 419 O CYS A 30 0.366 -3.168 3.574 1.00 0.00 O ATOM 420 CB CYS A 30 -1.061 -0.679 2.713 1.00 0.00 C ATOM 421 SG CYS A 30 -1.542 1.030 2.295 1.00 0.00 S ATOM 0 H CYS A 30 -0.004 -1.904 0.778 1.00 0.00 H new ATOM 0 HA CYS A 30 1.000 -0.056 2.809 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.602 -1.365 2.061 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.379 -0.893 3.733 1.00 0.00 H new ATOM 426 N GLY A 31 1.774 -1.659 4.516 1.00 0.00 N ATOM 427 CA GLY A 31 2.259 -2.581 5.536 1.00 0.00 C ATOM 428 C GLY A 31 2.758 -1.878 6.785 1.00 0.00 C ATOM 429 O GLY A 31 3.348 -0.799 6.699 1.00 0.00 O ATOM 0 H GLY A 31 2.189 -0.728 4.555 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.457 -3.267 5.808 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.066 -3.184 5.119 1.00 0.00 H new ATOM 433 N VAL A 32 2.520 -2.501 7.947 1.00 0.00 N ATOM 434 CA VAL A 32 2.949 -1.951 9.242 1.00 0.00 C ATOM 435 C VAL A 32 4.353 -2.442 9.615 1.00 0.00 C ATOM 436 O VAL A 32 5.281 -1.607 9.638 1.00 0.00 O ATOM 437 CB VAL A 32 1.957 -2.280 10.405 1.00 0.00 C ATOM 438 CG1 VAL A 32 0.798 -1.295 10.429 1.00 0.00 C ATOM 439 CG2 VAL A 32 1.420 -3.711 10.322 1.00 0.00 C ATOM 440 OXT VAL A 32 4.511 -3.656 9.871 1.00 0.00 O ATOM 0 H VAL A 32 2.029 -3.392 8.017 1.00 0.00 H new ATOM 0 HA VAL A 32 2.962 -0.869 9.114 1.00 0.00 H new ATOM 0 HB VAL A 32 2.524 -2.189 11.332 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.123 -1.547 11.247 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.182 -0.285 10.573 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.257 -1.346 9.484 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.736 -3.891 11.151 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.891 -3.847 9.379 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.250 -4.415 10.377 1.00 0.00 H new TER 450 VAL A 32