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 169:sc= 0.204 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 165:sc= 0.0134 USER MOD Single : A 24 THR OG1 : rot 74:sc= -3.06! USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -16.791 0.451 2.606 1.00 0.00 N HETATM 2 CA PCA A 1 -15.445 1.053 2.641 1.00 0.00 C HETATM 3 CB PCA A 1 -14.835 0.394 3.851 1.00 0.00 C HETATM 4 CG PCA A 1 -15.917 -0.334 4.559 1.00 0.00 C HETATM 5 CD PCA A 1 -17.143 -0.306 3.670 1.00 0.00 C HETATM 6 OE PCA A 1 -18.284 -0.573 4.046 1.00 0.00 O HETATM 7 C PCA A 1 -14.616 0.812 1.383 1.00 0.00 C HETATM 8 O PCA A 1 -14.773 -0.214 0.714 1.00 0.00 O HETATM 0 H2 PCA A 1 -17.288 0.660 3.495 1.00 0.00 H new HETATM 0 HA PCA A 1 -15.484 2.141 2.690 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -14.042 -0.293 3.554 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -14.383 1.139 4.506 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -15.616 -1.361 4.765 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -16.129 0.135 5.520 1.00 0.00 H new ATOM 15 N TRP A 2 -13.728 1.767 1.076 1.00 0.00 N ATOM 16 CA TRP A 2 -12.854 1.683 -0.093 1.00 0.00 C ATOM 17 C TRP A 2 -11.457 2.184 0.267 1.00 0.00 C ATOM 18 O TRP A 2 -11.194 3.392 0.291 1.00 0.00 O ATOM 19 CB TRP A 2 -13.418 2.487 -1.274 1.00 0.00 C ATOM 20 CG TRP A 2 -14.761 2.010 -1.749 1.00 0.00 C ATOM 21 CD1 TRP A 2 -15.977 2.377 -1.247 1.00 0.00 C ATOM 22 CD2 TRP A 2 -15.031 1.080 -2.811 1.00 0.00 C ATOM 23 NE1 TRP A 2 -16.982 1.736 -1.927 1.00 0.00 N ATOM 24 CE2 TRP A 2 -16.429 0.936 -2.891 1.00 0.00 C ATOM 25 CE3 TRP A 2 -14.228 0.356 -3.703 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -17.040 0.101 -3.824 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -14.836 -0.471 -4.627 1.00 0.00 C ATOM 28 CH2 TRP A 2 -16.230 -0.593 -4.682 1.00 0.00 C ATOM 0 H TRP A 2 -13.598 2.614 1.630 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.796 0.638 -0.399 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.498 3.534 -0.983 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.712 2.439 -2.103 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -16.126 3.071 -0.433 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -17.980 1.839 -1.744 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -13.152 0.443 -3.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.115 0.005 -3.869 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.226 -1.033 -5.319 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -16.675 -1.248 -5.416 1.00 0.00 H new ATOM 39 N CYS A 3 -10.582 1.233 0.593 1.00 0.00 N ATOM 40 CA CYS A 3 -9.189 1.521 0.962 1.00 0.00 C ATOM 41 C CYS A 3 -8.295 0.307 0.712 1.00 0.00 C ATOM 42 O CYS A 3 -8.782 -0.824 0.604 1.00 0.00 O ATOM 43 CB CYS A 3 -9.084 1.948 2.440 1.00 0.00 C ATOM 44 SG CYS A 3 -9.622 0.680 3.637 1.00 0.00 S ATOM 0 H CYS A 3 -10.815 0.240 0.610 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.849 2.345 0.334 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.049 2.216 2.655 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.683 2.846 2.588 1.00 0.00 H new ATOM 49 N ALA A 4 -6.981 0.557 0.623 1.00 0.00 N ATOM 50 CA ALA A 4 -5.988 -0.496 0.402 1.00 0.00 C ATOM 51 C ALA A 4 -5.553 -1.113 1.736 1.00 0.00 C ATOM 52 O ALA A 4 -5.038 -0.415 2.612 1.00 0.00 O ATOM 53 CB ALA A 4 -4.791 0.071 -0.354 1.00 0.00 C ATOM 0 H ALA A 4 -6.581 1.492 0.702 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.436 -1.286 -0.201 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.056 -0.717 -0.515 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.121 0.462 -1.317 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.340 0.874 0.229 1.00 0.00 H new ATOM 59 N GLU A 5 -5.775 -2.425 1.877 1.00 0.00 N ATOM 60 CA GLU A 5 -5.435 -3.150 3.109 1.00 0.00 C ATOM 61 C GLU A 5 -3.987 -3.688 3.069 1.00 0.00 C ATOM 62 O GLU A 5 -3.146 -3.155 2.340 1.00 0.00 O ATOM 63 CB GLU A 5 -6.472 -4.273 3.367 1.00 0.00 C ATOM 64 CG GLU A 5 -6.515 -5.379 2.312 1.00 0.00 C ATOM 65 CD GLU A 5 -7.698 -6.310 2.489 1.00 0.00 C ATOM 66 OE1 GLU A 5 -8.767 -6.030 1.907 1.00 0.00 O ATOM 67 OE2 GLU A 5 -7.555 -7.322 3.209 1.00 0.00 O ATOM 0 H GLU A 5 -6.190 -3.009 1.151 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.479 -2.454 3.947 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.259 -4.726 4.335 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.462 -3.822 3.437 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.558 -4.928 1.320 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.592 -5.957 2.360 1.00 0.00 H new ATOM 74 N GLU A 6 -3.716 -4.744 3.856 1.00 0.00 N ATOM 75 CA GLU A 6 -2.384 -5.360 3.930 1.00 0.00 C ATOM 76 C GLU A 6 -2.150 -6.321 2.757 1.00 0.00 C ATOM 77 O GLU A 6 -2.813 -7.359 2.645 1.00 0.00 O ATOM 78 CB GLU A 6 -2.177 -6.078 5.285 1.00 0.00 C ATOM 79 CG GLU A 6 -3.277 -7.068 5.676 1.00 0.00 C ATOM 80 CD GLU A 6 -3.013 -7.736 7.012 1.00 0.00 C ATOM 81 OE1 GLU A 6 -2.365 -8.803 7.024 1.00 0.00 O ATOM 82 OE2 GLU A 6 -3.452 -7.190 8.045 1.00 0.00 O ATOM 0 H GLU A 6 -4.411 -5.191 4.454 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.646 -4.561 3.858 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.226 -6.610 5.254 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.095 -5.324 6.068 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.233 -6.546 5.718 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.365 -7.832 4.903 1.00 0.00 H new ATOM 89 N GLY A 7 -1.207 -5.948 1.891 1.00 0.00 N ATOM 90 CA GLY A 7 -0.881 -6.756 0.723 1.00 0.00 C ATOM 91 C GLY A 7 -1.453 -6.181 -0.563 1.00 0.00 C ATOM 92 O GLY A 7 -1.378 -6.817 -1.619 1.00 0.00 O ATOM 0 H GLY A 7 -0.658 -5.093 1.979 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.202 -6.835 0.631 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.263 -7.767 0.867 1.00 0.00 H new ATOM 96 N GLU A 8 -2.024 -4.974 -0.467 1.00 0.00 N ATOM 97 CA GLU A 8 -2.616 -4.286 -1.613 1.00 0.00 C ATOM 98 C GLU A 8 -1.838 -3.013 -1.935 1.00 0.00 C ATOM 99 O GLU A 8 -1.129 -2.478 -1.076 1.00 0.00 O ATOM 100 CB GLU A 8 -4.090 -3.953 -1.338 1.00 0.00 C ATOM 101 CG GLU A 8 -5.029 -5.155 -1.415 1.00 0.00 C ATOM 102 CD GLU A 8 -5.369 -5.553 -2.841 1.00 0.00 C ATOM 103 OE1 GLU A 8 -4.633 -6.383 -3.418 1.00 0.00 O ATOM 104 OE2 GLU A 8 -6.370 -5.036 -3.380 1.00 0.00 O ATOM 0 H GLU A 8 -2.087 -4.451 0.406 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.564 -4.951 -2.475 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.171 -3.506 -0.347 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.421 -3.201 -2.055 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.568 -6.002 -0.907 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.950 -4.925 -0.879 1.00 0.00 H new ATOM 111 N SER A 9 -1.986 -2.527 -3.172 1.00 0.00 N ATOM 112 CA SER A 9 -1.293 -1.320 -3.631 1.00 0.00 C ATOM 113 C SER A 9 -1.992 -0.047 -3.151 1.00 0.00 C ATOM 114 O SER A 9 -3.211 0.092 -3.291 1.00 0.00 O ATOM 115 CB SER A 9 -1.202 -1.322 -5.157 1.00 0.00 C ATOM 116 OG SER A 9 -2.486 -1.421 -5.753 1.00 0.00 O ATOM 0 H SER A 9 -2.585 -2.956 -3.878 1.00 0.00 H new ATOM 0 HA SER A 9 -0.290 -1.328 -3.203 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.712 -0.409 -5.495 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.582 -2.156 -5.485 1.00 0.00 H new ATOM 0 HG SER A 9 -2.414 -1.250 -6.715 1.00 0.00 H new ATOM 122 N CYS A 10 -1.201 0.871 -2.590 1.00 0.00 N ATOM 123 CA CYS A 10 -1.722 2.142 -2.086 1.00 0.00 C ATOM 124 C CYS A 10 -1.442 3.283 -3.077 1.00 0.00 C ATOM 125 O CYS A 10 -1.325 4.453 -2.691 1.00 0.00 O ATOM 126 CB CYS A 10 -1.125 2.449 -0.704 1.00 0.00 C ATOM 127 SG CYS A 10 0.675 2.744 -0.699 1.00 0.00 S ATOM 0 H CYS A 10 -0.194 0.756 -2.474 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.804 2.056 -1.981 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.624 3.327 -0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.345 1.617 -0.035 1.00 0.00 H new ATOM 132 N GLU A 11 -1.365 2.925 -4.368 1.00 0.00 N ATOM 133 CA GLU A 11 -1.106 3.891 -5.445 1.00 0.00 C ATOM 134 C GLU A 11 -2.394 4.601 -5.894 1.00 0.00 C ATOM 135 O GLU A 11 -2.341 5.593 -6.626 1.00 0.00 O ATOM 136 CB GLU A 11 -0.421 3.186 -6.639 1.00 0.00 C ATOM 137 CG GLU A 11 -1.263 2.106 -7.332 1.00 0.00 C ATOM 138 CD GLU A 11 -1.979 2.627 -8.562 1.00 0.00 C ATOM 139 OE1 GLU A 11 -3.123 3.108 -8.424 1.00 0.00 O ATOM 140 OE2 GLU A 11 -1.396 2.552 -9.665 1.00 0.00 O ATOM 0 H GLU A 11 -1.480 1.965 -4.692 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.435 4.657 -5.056 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.148 3.940 -7.377 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.506 2.732 -6.289 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.618 1.274 -7.616 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.997 1.714 -6.627 1.00 0.00 H new ATOM 147 N VAL A 12 -3.540 4.074 -5.447 1.00 0.00 N ATOM 148 CA VAL A 12 -4.845 4.630 -5.790 1.00 0.00 C ATOM 149 C VAL A 12 -5.608 5.032 -4.514 1.00 0.00 C ATOM 150 O VAL A 12 -6.254 6.082 -4.476 1.00 0.00 O ATOM 151 CB VAL A 12 -5.666 3.627 -6.679 1.00 0.00 C ATOM 152 CG1 VAL A 12 -5.991 2.314 -5.957 1.00 0.00 C ATOM 153 CG2 VAL A 12 -6.936 4.273 -7.229 1.00 0.00 C ATOM 0 H VAL A 12 -3.584 3.255 -4.841 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.698 5.533 -6.383 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.019 3.373 -7.519 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.559 1.664 -6.622 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.064 1.818 -5.669 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.582 2.525 -5.066 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.478 3.550 -7.839 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.568 4.595 -6.401 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.670 5.136 -7.840 1.00 0.00 H new ATOM 163 N TYR A 13 -5.516 4.180 -3.486 1.00 0.00 N ATOM 164 CA TYR A 13 -6.172 4.423 -2.211 1.00 0.00 C ATOM 165 C TYR A 13 -5.196 4.247 -1.039 1.00 0.00 C ATOM 166 O TYR A 13 -4.222 3.499 -1.153 1.00 0.00 O ATOM 167 CB TYR A 13 -7.346 3.463 -2.042 1.00 0.00 C ATOM 168 CG TYR A 13 -8.639 3.941 -2.666 1.00 0.00 C ATOM 169 CD1 TYR A 13 -8.888 3.772 -4.025 1.00 0.00 C ATOM 170 CD2 TYR A 13 -9.617 4.553 -1.895 1.00 0.00 C ATOM 171 CE1 TYR A 13 -10.070 4.202 -4.594 1.00 0.00 C ATOM 172 CE2 TYR A 13 -10.804 4.985 -2.455 1.00 0.00 C ATOM 173 CZ TYR A 13 -11.026 4.807 -3.805 1.00 0.00 C ATOM 174 OH TYR A 13 -12.207 5.236 -4.367 1.00 0.00 O ATOM 0 H TYR A 13 -4.986 3.309 -3.521 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.531 5.452 -2.208 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.079 2.501 -2.480 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.511 3.294 -0.978 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.143 3.296 -4.645 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.447 4.694 -0.838 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.245 4.065 -5.651 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.554 5.459 -1.839 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.771 5.639 -3.675 1.00 0.00 H new ATOM 184 N PRO A 14 -5.450 4.937 0.112 1.00 0.00 N ATOM 185 CA PRO A 14 -4.599 4.841 1.319 1.00 0.00 C ATOM 186 C PRO A 14 -4.729 3.478 2.022 1.00 0.00 C ATOM 187 O PRO A 14 -5.405 2.583 1.507 1.00 0.00 O ATOM 188 CB PRO A 14 -5.142 5.972 2.213 1.00 0.00 C ATOM 189 CG PRO A 14 -6.556 6.170 1.783 1.00 0.00 C ATOM 190 CD PRO A 14 -6.581 5.874 0.311 1.00 0.00 C ATOM 0 HA PRO A 14 -3.538 4.932 1.087 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.086 5.701 3.267 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.561 6.886 2.087 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.227 5.505 2.327 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.886 7.189 1.983 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.528 5.426 0.011 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.456 6.781 -0.280 1.00 0.00 H new ATOM 198 N CYS A 15 -4.082 3.325 3.189 1.00 0.00 N ATOM 199 CA CYS A 15 -4.152 2.075 3.954 1.00 0.00 C ATOM 200 C CYS A 15 -5.463 2.006 4.756 1.00 0.00 C ATOM 201 O CYS A 15 -6.235 2.971 4.763 1.00 0.00 O ATOM 202 CB CYS A 15 -2.934 1.933 4.873 1.00 0.00 C ATOM 203 SG CYS A 15 -1.324 2.079 4.021 1.00 0.00 S ATOM 0 H CYS A 15 -3.508 4.050 3.620 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.141 1.240 3.253 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.990 2.695 5.651 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.981 0.965 5.371 1.00 0.00 H new ATOM 208 N CYS A 16 -5.708 0.874 5.426 1.00 0.00 N ATOM 209 CA CYS A 16 -6.945 0.685 6.185 1.00 0.00 C ATOM 210 C CYS A 16 -6.705 0.552 7.694 1.00 0.00 C ATOM 211 O CYS A 16 -7.290 1.301 8.482 1.00 0.00 O ATOM 212 CB CYS A 16 -7.691 -0.542 5.656 1.00 0.00 C ATOM 213 SG CYS A 16 -7.990 -0.512 3.855 1.00 0.00 S ATOM 0 H CYS A 16 -5.068 0.080 5.457 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.551 1.580 6.044 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.119 -1.436 5.904 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.648 -0.622 6.171 1.00 0.00 H new ATOM 218 N ASP A 17 -5.846 -0.399 8.088 1.00 0.00 N ATOM 219 CA ASP A 17 -5.544 -0.648 9.507 1.00 0.00 C ATOM 220 C ASP A 17 -4.415 0.257 10.034 1.00 0.00 C ATOM 221 O ASP A 17 -3.890 0.033 11.134 1.00 0.00 O ATOM 222 CB ASP A 17 -5.177 -2.125 9.709 1.00 0.00 C ATOM 223 CG ASP A 17 -6.369 -3.050 9.551 1.00 0.00 C ATOM 224 OD1 ASP A 17 -7.053 -3.317 10.564 1.00 0.00 O ATOM 225 OD2 ASP A 17 -6.619 -3.509 8.417 1.00 0.00 O ATOM 0 H ASP A 17 -5.346 -1.011 7.443 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.440 -0.408 10.080 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.407 -2.405 8.991 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.749 -2.256 10.703 1.00 0.00 H new ATOM 230 N GLY A 18 -4.066 1.289 9.255 1.00 0.00 N ATOM 231 CA GLY A 18 -3.001 2.211 9.644 1.00 0.00 C ATOM 232 C GLY A 18 -1.632 1.742 9.180 1.00 0.00 C ATOM 233 O GLY A 18 -0.632 1.936 9.876 1.00 0.00 O ATOM 0 H GLY A 18 -4.504 1.502 8.359 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.206 3.196 9.225 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.997 2.320 10.729 1.00 0.00 H new ATOM 237 N LEU A 19 -1.605 1.122 7.994 1.00 0.00 N ATOM 238 CA LEU A 19 -0.379 0.592 7.392 1.00 0.00 C ATOM 239 C LEU A 19 0.442 1.698 6.719 1.00 0.00 C ATOM 240 O LEU A 19 -0.048 2.812 6.513 1.00 0.00 O ATOM 241 CB LEU A 19 -0.738 -0.493 6.365 1.00 0.00 C ATOM 242 CG LEU A 19 -1.636 -1.631 6.882 1.00 0.00 C ATOM 243 CD1 LEU A 19 -2.630 -2.068 5.815 1.00 0.00 C ATOM 244 CD2 LEU A 19 -0.797 -2.815 7.333 1.00 0.00 C ATOM 0 H LEU A 19 -2.438 0.974 7.424 1.00 0.00 H new ATOM 0 HA LEU A 19 0.231 0.162 8.186 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.236 -0.017 5.520 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.187 -0.928 5.986 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.194 -1.253 7.738 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.253 -2.873 6.206 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.261 -1.223 5.538 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.089 -2.421 4.937 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.452 -3.608 7.695 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.209 -3.185 6.493 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.128 -2.503 8.135 1.00 0.00 H new ATOM 256 N ILE A 20 1.694 1.370 6.391 1.00 0.00 N ATOM 257 CA ILE A 20 2.610 2.308 5.742 1.00 0.00 C ATOM 258 C ILE A 20 2.836 1.901 4.284 1.00 0.00 C ATOM 259 O ILE A 20 2.891 0.712 3.962 1.00 0.00 O ATOM 260 CB ILE A 20 3.981 2.379 6.487 1.00 0.00 C ATOM 261 CG1 ILE A 20 3.784 2.864 7.934 1.00 0.00 C ATOM 262 CG2 ILE A 20 4.973 3.294 5.758 1.00 0.00 C ATOM 263 CD1 ILE A 20 4.630 2.120 8.950 1.00 0.00 C ATOM 0 H ILE A 20 2.099 0.451 6.567 1.00 0.00 H new ATOM 0 HA ILE A 20 2.152 3.296 5.779 1.00 0.00 H new ATOM 0 HB ILE A 20 4.398 1.372 6.501 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.021 3.927 7.986 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.733 2.758 8.203 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.915 3.319 6.305 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.148 2.913 4.752 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.562 4.302 5.698 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.436 2.518 9.946 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.377 1.060 8.927 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.685 2.247 8.708 1.00 0.00 H new ATOM 275 N CYS A 21 2.975 2.909 3.417 1.00 0.00 N ATOM 276 CA CYS A 21 3.224 2.690 1.992 1.00 0.00 C ATOM 277 C CYS A 21 4.711 2.434 1.749 1.00 0.00 C ATOM 278 O CYS A 21 5.534 3.358 1.791 1.00 0.00 O ATOM 279 CB CYS A 21 2.751 3.901 1.187 1.00 0.00 C ATOM 280 SG CYS A 21 0.952 3.955 0.907 1.00 0.00 S ATOM 0 H CYS A 21 2.918 3.892 3.682 1.00 0.00 H new ATOM 0 HA CYS A 21 2.665 1.813 1.665 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.054 4.810 1.707 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.258 3.902 0.222 1.00 0.00 H new ATOM 285 N TYR A 22 5.041 1.162 1.519 1.00 0.00 N ATOM 286 CA TYR A 22 6.414 0.741 1.277 1.00 0.00 C ATOM 287 C TYR A 22 6.834 1.000 -0.172 1.00 0.00 C ATOM 288 O TYR A 22 6.038 0.789 -1.085 1.00 0.00 O ATOM 289 CB TYR A 22 6.572 -0.742 1.600 1.00 0.00 C ATOM 290 CG TYR A 22 6.786 -1.018 3.070 1.00 0.00 C ATOM 291 CD1 TYR A 22 8.066 -1.037 3.605 1.00 0.00 C ATOM 292 CD2 TYR A 22 5.713 -1.257 3.919 1.00 0.00 C ATOM 293 CE1 TYR A 22 8.273 -1.285 4.948 1.00 0.00 C ATOM 294 CE2 TYR A 22 5.914 -1.508 5.264 1.00 0.00 C ATOM 295 CZ TYR A 22 7.195 -1.521 5.773 1.00 0.00 C ATOM 296 OH TYR A 22 7.397 -1.769 7.111 1.00 0.00 O ATOM 0 H TYR A 22 4.363 0.400 1.496 1.00 0.00 H new ATOM 0 HA TYR A 22 7.061 1.329 1.928 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.683 -1.276 1.264 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.416 -1.141 1.037 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.914 -0.855 2.961 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.708 -1.247 3.523 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.275 -1.294 5.350 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.071 -1.693 5.913 1.00 0.00 H new ATOM 0 HH TYR A 22 6.549 -1.677 7.593 1.00 0.00 H new ATOM 306 N PRO A 23 8.099 1.462 -0.401 1.00 0.00 N ATOM 307 CA PRO A 23 8.619 1.743 -1.754 1.00 0.00 C ATOM 308 C PRO A 23 8.848 0.454 -2.566 1.00 0.00 C ATOM 309 O PRO A 23 9.981 0.099 -2.917 1.00 0.00 O ATOM 310 CB PRO A 23 9.939 2.482 -1.475 1.00 0.00 C ATOM 311 CG PRO A 23 10.371 2.024 -0.122 1.00 0.00 C ATOM 312 CD PRO A 23 9.107 1.748 0.646 1.00 0.00 C ATOM 0 HA PRO A 23 7.924 2.324 -2.360 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.690 2.244 -2.229 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.797 3.562 -1.497 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.988 1.128 -0.192 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.971 2.787 0.375 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.229 0.902 1.323 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.816 2.604 1.255 1.00 0.00 H new ATOM 320 N THR A 24 7.739 -0.234 -2.852 1.00 0.00 N ATOM 321 CA THR A 24 7.764 -1.493 -3.594 1.00 0.00 C ATOM 322 C THR A 24 7.513 -1.256 -5.079 1.00 0.00 C ATOM 323 O THR A 24 6.856 -0.280 -5.454 1.00 0.00 O ATOM 324 CB THR A 24 6.714 -2.494 -3.044 1.00 0.00 C ATOM 325 OG1 THR A 24 5.387 -2.013 -3.290 1.00 0.00 O ATOM 326 CG2 THR A 24 6.893 -2.709 -1.544 1.00 0.00 C ATOM 0 H THR A 24 6.804 0.066 -2.576 1.00 0.00 H new ATOM 0 HA THR A 24 8.757 -1.923 -3.465 1.00 0.00 H new ATOM 0 HB THR A 24 6.863 -3.443 -3.560 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.171 -2.121 -4.240 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.144 -3.415 -1.186 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.889 -3.107 -1.350 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.774 -1.759 -1.024 1.00 0.00 H new ATOM 334 N PHE A 25 8.038 -2.151 -5.914 1.00 0.00 N ATOM 335 CA PHE A 25 7.878 -2.038 -7.357 1.00 0.00 C ATOM 336 C PHE A 25 6.896 -3.077 -7.901 1.00 0.00 C ATOM 337 O PHE A 25 6.851 -4.206 -7.401 1.00 0.00 O ATOM 338 CB PHE A 25 9.233 -2.166 -8.057 1.00 0.00 C ATOM 339 CG PHE A 25 9.842 -0.845 -8.446 1.00 0.00 C ATOM 340 CD1 PHE A 25 10.464 -0.040 -7.500 1.00 0.00 C ATOM 341 CD2 PHE A 25 9.793 -0.411 -9.761 1.00 0.00 C ATOM 342 CE1 PHE A 25 11.022 1.171 -7.862 1.00 0.00 C ATOM 343 CE2 PHE A 25 10.349 0.799 -10.128 1.00 0.00 C ATOM 344 CZ PHE A 25 10.965 1.592 -9.177 1.00 0.00 C ATOM 0 H PHE A 25 8.578 -2.962 -5.613 1.00 0.00 H new ATOM 0 HA PHE A 25 7.464 -1.052 -7.566 1.00 0.00 H new ATOM 0 HB2 PHE A 25 9.923 -2.694 -7.399 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.113 -2.778 -8.951 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.512 -0.364 -6.471 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.314 -1.026 -10.508 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.503 1.788 -7.118 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.303 1.125 -11.156 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.401 2.538 -9.461 1.00 0.00 H new ATOM 354 N PRO A 26 6.091 -2.706 -8.939 1.00 0.00 N ATOM 355 CA PRO A 26 6.112 -1.366 -9.567 1.00 0.00 C ATOM 356 C PRO A 26 5.390 -0.298 -8.736 1.00 0.00 C ATOM 357 O PRO A 26 5.774 0.874 -8.755 1.00 0.00 O ATOM 358 CB PRO A 26 5.385 -1.570 -10.903 1.00 0.00 C ATOM 359 CG PRO A 26 5.043 -3.026 -10.988 1.00 0.00 C ATOM 360 CD PRO A 26 5.091 -3.567 -9.587 1.00 0.00 C ATOM 0 HA PRO A 26 7.134 -1.001 -9.669 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.485 -0.957 -10.951 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.019 -1.272 -11.738 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.053 -3.166 -11.422 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.750 -3.552 -11.630 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.121 -3.501 -9.095 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.387 -4.616 -9.568 1.00 0.00 H new ATOM 368 N GLU A 27 4.346 -0.722 -8.013 1.00 0.00 N ATOM 369 CA GLU A 27 3.558 0.183 -7.173 1.00 0.00 C ATOM 370 C GLU A 27 3.714 -0.169 -5.680 1.00 0.00 C ATOM 371 O GLU A 27 3.825 -1.351 -5.343 1.00 0.00 O ATOM 372 CB GLU A 27 2.070 0.172 -7.592 1.00 0.00 C ATOM 373 CG GLU A 27 1.460 -1.216 -7.795 1.00 0.00 C ATOM 374 CD GLU A 27 0.217 -1.184 -8.664 1.00 0.00 C ATOM 375 OE1 GLU A 27 -0.863 -0.832 -8.146 1.00 0.00 O ATOM 376 OE2 GLU A 27 0.324 -1.509 -9.866 1.00 0.00 O ATOM 0 H GLU A 27 4.028 -1.691 -7.994 1.00 0.00 H new ATOM 0 HA GLU A 27 3.941 1.193 -7.320 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.491 0.698 -6.832 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.966 0.736 -8.519 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.201 -1.872 -8.251 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.210 -1.645 -6.825 1.00 0.00 H new ATOM 383 N PRO A 28 3.724 0.850 -4.758 1.00 0.00 N ATOM 384 CA PRO A 28 3.882 0.620 -3.299 1.00 0.00 C ATOM 385 C PRO A 28 2.742 -0.195 -2.675 1.00 0.00 C ATOM 386 O PRO A 28 1.636 -0.252 -3.219 1.00 0.00 O ATOM 387 CB PRO A 28 3.906 2.036 -2.707 1.00 0.00 C ATOM 388 CG PRO A 28 3.266 2.909 -3.730 1.00 0.00 C ATOM 389 CD PRO A 28 3.598 2.298 -5.062 1.00 0.00 C ATOM 0 HA PRO A 28 4.778 0.033 -3.095 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.363 2.075 -1.763 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.927 2.357 -2.501 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.187 2.958 -3.581 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.644 3.929 -3.664 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.815 2.487 -5.797 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.523 2.704 -5.470 1.00 0.00 H new ATOM 397 N ILE A 29 3.038 -0.820 -1.529 1.00 0.00 N ATOM 398 CA ILE A 29 2.065 -1.643 -0.803 1.00 0.00 C ATOM 399 C ILE A 29 1.899 -1.114 0.627 1.00 0.00 C ATOM 400 O ILE A 29 2.811 -0.486 1.174 1.00 0.00 O ATOM 401 CB ILE A 29 2.492 -3.155 -0.765 1.00 0.00 C ATOM 402 CG1 ILE A 29 3.019 -3.653 -2.144 1.00 0.00 C ATOM 403 CG2 ILE A 29 1.352 -4.059 -0.273 1.00 0.00 C ATOM 404 CD1 ILE A 29 2.068 -3.479 -3.330 1.00 0.00 C ATOM 0 H ILE A 29 3.953 -0.770 -1.082 1.00 0.00 H new ATOM 0 HA ILE A 29 1.115 -1.579 -1.333 1.00 0.00 H new ATOM 0 HB ILE A 29 3.312 -3.220 -0.050 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.947 -3.126 -2.368 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.267 -4.711 -2.055 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.689 -5.096 -0.262 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.060 -3.761 0.734 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.497 -3.963 -0.942 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.541 -3.860 -4.235 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.147 -4.031 -3.142 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.837 -2.422 -3.459 1.00 0.00 H new ATOM 416 N CYS A 30 0.729 -1.382 1.218 1.00 0.00 N ATOM 417 CA CYS A 30 0.421 -0.951 2.579 1.00 0.00 C ATOM 418 C CYS A 30 0.834 -2.019 3.599 1.00 0.00 C ATOM 419 O CYS A 30 0.346 -3.155 3.551 1.00 0.00 O ATOM 420 CB CYS A 30 -1.078 -0.657 2.702 1.00 0.00 C ATOM 421 SG CYS A 30 -1.558 1.052 2.281 1.00 0.00 S ATOM 0 H CYS A 30 -0.024 -1.901 0.766 1.00 0.00 H new ATOM 0 HA CYS A 30 0.986 -0.043 2.791 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.623 -1.343 2.054 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.393 -0.867 3.724 1.00 0.00 H new ATOM 426 N GLY A 31 1.744 -1.646 4.505 1.00 0.00 N ATOM 427 CA GLY A 31 2.225 -2.569 5.526 1.00 0.00 C ATOM 428 C GLY A 31 2.753 -1.867 6.762 1.00 0.00 C ATOM 429 O GLY A 31 3.360 -0.797 6.660 1.00 0.00 O ATOM 0 H GLY A 31 2.158 -0.715 4.548 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.414 -3.238 5.814 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.015 -3.190 5.103 1.00 0.00 H new ATOM 433 N VAL A 32 2.522 -2.480 7.931 1.00 0.00 N ATOM 434 CA VAL A 32 2.979 -1.927 9.216 1.00 0.00 C ATOM 435 C VAL A 32 4.376 -2.448 9.576 1.00 0.00 C ATOM 436 O VAL A 32 5.324 -1.634 9.580 1.00 0.00 O ATOM 437 CB VAL A 32 1.995 -2.224 10.394 1.00 0.00 C ATOM 438 CG1 VAL A 32 0.858 -1.212 10.424 1.00 0.00 C ATOM 439 CG2 VAL A 32 1.423 -3.643 10.331 1.00 0.00 C ATOM 440 OXT VAL A 32 4.509 -3.662 9.843 1.00 0.00 O ATOM 0 H VAL A 32 2.019 -3.363 8.014 1.00 0.00 H new ATOM 0 HA VAL A 32 3.014 -0.846 9.079 1.00 0.00 H new ATOM 0 HB VAL A 32 2.577 -2.139 11.312 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.188 -1.442 11.253 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.266 -0.210 10.554 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.304 -1.259 9.486 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.746 -3.800 11.170 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.879 -3.775 9.396 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.237 -4.366 10.382 1.00 0.00 H new TER 450 VAL A 32