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 169:sc= 0.00371 USER MOD Single : A 24 THR OG1 : rot 74:sc= -3.05! USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -14.431 -2.986 0.515 1.00 0.00 N HETATM 2 CA PCA A 1 -13.684 -1.787 0.941 1.00 0.00 C HETATM 3 CB PCA A 1 -12.634 -2.375 1.847 1.00 0.00 C HETATM 4 CG PCA A 1 -12.989 -3.796 2.083 1.00 0.00 C HETATM 5 CD PCA A 1 -14.128 -4.143 1.144 1.00 0.00 C HETATM 6 OE PCA A 1 -14.406 -5.284 0.776 1.00 0.00 O HETATM 7 C PCA A 1 -13.066 -0.990 -0.204 1.00 0.00 C HETATM 8 O PCA A 1 -12.724 -1.552 -1.248 1.00 0.00 O HETATM 0 H2 PCA A 1 -14.818 -3.469 1.351 1.00 0.00 H new HETATM 0 HA PCA A 1 -14.330 -1.049 1.416 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.647 -2.298 1.390 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -12.592 -1.829 2.790 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -12.130 -4.441 1.899 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -13.287 -3.950 3.120 1.00 0.00 H new ATOM 15 N TRP A 2 -12.927 0.323 0.010 1.00 0.00 N ATOM 16 CA TRP A 2 -12.351 1.225 -0.994 1.00 0.00 C ATOM 17 C TRP A 2 -10.872 1.502 -0.718 1.00 0.00 C ATOM 18 O TRP A 2 -10.110 1.798 -1.643 1.00 0.00 O ATOM 19 CB TRP A 2 -13.128 2.544 -1.036 1.00 0.00 C ATOM 20 CG TRP A 2 -14.507 2.411 -1.617 1.00 0.00 C ATOM 21 CD1 TRP A 2 -15.672 2.253 -0.921 1.00 0.00 C ATOM 22 CD2 TRP A 2 -14.869 2.421 -3.008 1.00 0.00 C ATOM 23 NE1 TRP A 2 -16.732 2.165 -1.791 1.00 0.00 N ATOM 24 CE2 TRP A 2 -16.267 2.266 -3.075 1.00 0.00 C ATOM 25 CE3 TRP A 2 -14.149 2.546 -4.204 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -16.956 2.232 -4.284 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -14.836 2.513 -5.402 1.00 0.00 C ATOM 28 CH2 TRP A 2 -16.228 2.358 -5.435 1.00 0.00 C ATOM 0 H TRP A 2 -13.207 0.787 0.874 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.428 0.730 -1.962 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.206 2.943 -0.024 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.564 3.270 -1.622 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -15.749 2.204 0.155 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -17.709 2.044 -1.523 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -13.076 2.666 -4.189 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.029 2.110 -4.312 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.291 2.608 -6.329 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -16.736 2.338 -6.388 1.00 0.00 H new ATOM 39 N CYS A 3 -10.473 1.400 0.560 1.00 0.00 N ATOM 40 CA CYS A 3 -9.089 1.639 0.979 1.00 0.00 C ATOM 41 C CYS A 3 -8.215 0.403 0.755 1.00 0.00 C ATOM 42 O CYS A 3 -8.717 -0.724 0.709 1.00 0.00 O ATOM 43 CB CYS A 3 -9.041 2.061 2.456 1.00 0.00 C ATOM 44 SG CYS A 3 -9.598 0.781 3.634 1.00 0.00 S ATOM 0 H CYS A 3 -11.099 1.151 1.326 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.692 2.447 0.365 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.019 2.345 2.706 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.659 2.949 2.586 1.00 0.00 H new ATOM 49 N ALA A 4 -6.904 0.635 0.619 1.00 0.00 N ATOM 50 CA ALA A 4 -5.927 -0.435 0.405 1.00 0.00 C ATOM 51 C ALA A 4 -5.518 -1.068 1.740 1.00 0.00 C ATOM 52 O ALA A 4 -5.013 -0.382 2.630 1.00 0.00 O ATOM 53 CB ALA A 4 -4.714 0.115 -0.337 1.00 0.00 C ATOM 0 H ALA A 4 -6.493 1.568 0.654 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.382 -1.215 -0.205 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.990 -0.685 -0.494 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.028 0.515 -1.301 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.256 0.909 0.253 1.00 0.00 H new ATOM 59 N GLU A 5 -5.750 -2.381 1.866 1.00 0.00 N ATOM 60 CA GLU A 5 -5.433 -3.116 3.098 1.00 0.00 C ATOM 61 C GLU A 5 -3.994 -3.675 3.071 1.00 0.00 C ATOM 62 O GLU A 5 -3.138 -3.156 2.348 1.00 0.00 O ATOM 63 CB GLU A 5 -6.490 -4.226 3.341 1.00 0.00 C ATOM 64 CG GLU A 5 -6.534 -5.327 2.284 1.00 0.00 C ATOM 65 CD GLU A 5 -7.735 -6.239 2.439 1.00 0.00 C ATOM 66 OE1 GLU A 5 -7.623 -7.250 3.166 1.00 0.00 O ATOM 67 OE2 GLU A 5 -8.788 -5.943 1.836 1.00 0.00 O ATOM 0 H GLU A 5 -6.157 -2.957 1.129 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.475 -2.423 3.938 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.296 -4.684 4.311 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.474 -3.761 3.399 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.553 -4.873 1.293 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.622 -5.921 2.345 1.00 0.00 H new ATOM 74 N GLU A 6 -3.745 -4.731 3.865 1.00 0.00 N ATOM 75 CA GLU A 6 -2.421 -5.363 3.953 1.00 0.00 C ATOM 76 C GLU A 6 -2.185 -6.331 2.786 1.00 0.00 C ATOM 77 O GLU A 6 -2.852 -7.367 2.675 1.00 0.00 O ATOM 78 CB GLU A 6 -2.237 -6.080 5.312 1.00 0.00 C ATOM 79 CG GLU A 6 -3.353 -7.056 5.695 1.00 0.00 C ATOM 80 CD GLU A 6 -3.108 -7.724 7.034 1.00 0.00 C ATOM 81 OE1 GLU A 6 -2.474 -8.799 7.053 1.00 0.00 O ATOM 82 OE2 GLU A 6 -3.552 -7.173 8.062 1.00 0.00 O ATOM 0 H GLU A 6 -4.451 -5.166 4.459 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.674 -4.573 3.884 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.293 -6.624 5.292 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.153 -5.325 6.094 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.303 -6.522 5.728 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.444 -7.820 4.923 1.00 0.00 H new ATOM 89 N GLY A 7 -1.237 -5.965 1.921 1.00 0.00 N ATOM 90 CA GLY A 7 -0.910 -6.782 0.759 1.00 0.00 C ATOM 91 C GLY A 7 -1.484 -6.221 -0.532 1.00 0.00 C ATOM 92 O GLY A 7 -1.440 -6.883 -1.572 1.00 0.00 O ATOM 0 H GLY A 7 -0.686 -5.111 2.006 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.173 -6.859 0.667 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.289 -7.792 0.912 1.00 0.00 H new ATOM 96 N GLU A 8 -2.023 -4.999 -0.455 1.00 0.00 N ATOM 97 CA GLU A 8 -2.612 -4.323 -1.610 1.00 0.00 C ATOM 98 C GLU A 8 -1.832 -3.053 -1.942 1.00 0.00 C ATOM 99 O GLU A 8 -1.118 -2.514 -1.090 1.00 0.00 O ATOM 100 CB GLU A 8 -4.086 -3.982 -1.342 1.00 0.00 C ATOM 101 CG GLU A 8 -5.030 -5.177 -1.413 1.00 0.00 C ATOM 102 CD GLU A 8 -5.349 -5.601 -2.837 1.00 0.00 C ATOM 103 OE1 GLU A 8 -4.609 -6.445 -3.386 1.00 0.00 O ATOM 104 OE2 GLU A 8 -6.337 -5.088 -3.402 1.00 0.00 O ATOM 0 H GLU A 8 -2.062 -4.455 0.407 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.560 -4.999 -2.464 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.168 -3.528 -0.355 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.411 -3.234 -2.065 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.583 -6.017 -0.881 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.958 -4.930 -0.897 1.00 0.00 H new ATOM 111 N SER A 9 -1.985 -2.575 -3.182 1.00 0.00 N ATOM 112 CA SER A 9 -1.296 -1.369 -3.648 1.00 0.00 C ATOM 113 C SER A 9 -2.013 -0.101 -3.192 1.00 0.00 C ATOM 114 O SER A 9 -3.241 -0.004 -3.284 1.00 0.00 O ATOM 115 CB SER A 9 -1.181 -1.386 -5.171 1.00 0.00 C ATOM 116 OG SER A 9 -2.454 -1.509 -5.786 1.00 0.00 O ATOM 0 H SER A 9 -2.584 -3.009 -3.884 1.00 0.00 H new ATOM 0 HA SER A 9 -0.298 -1.365 -3.209 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.698 -0.470 -5.511 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.545 -2.215 -5.480 1.00 0.00 H new ATOM 0 HG SER A 9 -2.347 -1.515 -6.760 1.00 0.00 H new ATOM 122 N CYS A 10 -1.229 0.863 -2.703 1.00 0.00 N ATOM 123 CA CYS A 10 -1.769 2.137 -2.228 1.00 0.00 C ATOM 124 C CYS A 10 -1.474 3.265 -3.231 1.00 0.00 C ATOM 125 O CYS A 10 -1.234 4.417 -2.847 1.00 0.00 O ATOM 126 CB CYS A 10 -1.204 2.465 -0.838 1.00 0.00 C ATOM 127 SG CYS A 10 0.599 2.731 -0.796 1.00 0.00 S ATOM 0 H CYS A 10 -0.215 0.784 -2.626 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.852 2.048 -2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.699 3.360 -0.461 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.454 1.651 -0.157 1.00 0.00 H new ATOM 132 N GLU A 11 -1.522 2.916 -4.525 1.00 0.00 N ATOM 133 CA GLU A 11 -1.266 3.873 -5.611 1.00 0.00 C ATOM 134 C GLU A 11 -2.540 4.643 -6.007 1.00 0.00 C ATOM 135 O GLU A 11 -2.468 5.629 -6.747 1.00 0.00 O ATOM 136 CB GLU A 11 -0.657 3.152 -6.834 1.00 0.00 C ATOM 137 CG GLU A 11 -1.545 2.077 -7.470 1.00 0.00 C ATOM 138 CD GLU A 11 -1.049 1.635 -8.834 1.00 0.00 C ATOM 139 OE1 GLU A 11 -1.098 2.452 -9.778 1.00 0.00 O ATOM 140 OE2 GLU A 11 -0.620 0.470 -8.960 1.00 0.00 O ATOM 0 H GLU A 11 -1.737 1.972 -4.846 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.547 4.605 -5.244 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.418 3.897 -7.592 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.283 2.691 -6.532 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.592 1.212 -6.808 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.561 2.461 -7.565 1.00 0.00 H new ATOM 147 N VAL A 12 -3.692 4.180 -5.505 1.00 0.00 N ATOM 148 CA VAL A 12 -4.981 4.806 -5.793 1.00 0.00 C ATOM 149 C VAL A 12 -5.688 5.191 -4.481 1.00 0.00 C ATOM 150 O VAL A 12 -6.327 6.244 -4.399 1.00 0.00 O ATOM 151 CB VAL A 12 -5.877 3.880 -6.693 1.00 0.00 C ATOM 152 CG1 VAL A 12 -6.217 2.546 -6.019 1.00 0.00 C ATOM 153 CG2 VAL A 12 -7.148 4.599 -7.149 1.00 0.00 C ATOM 0 H VAL A 12 -3.753 3.367 -4.893 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.805 5.720 -6.361 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.281 3.647 -7.575 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.837 1.949 -6.687 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.297 2.005 -5.798 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.759 2.734 -5.092 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.743 3.928 -7.769 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.729 4.898 -6.277 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.879 5.483 -7.726 1.00 0.00 H new ATOM 163 N TYR A 13 -5.561 4.322 -3.470 1.00 0.00 N ATOM 164 CA TYR A 13 -6.167 4.552 -2.164 1.00 0.00 C ATOM 165 C TYR A 13 -5.165 4.292 -1.026 1.00 0.00 C ATOM 166 O TYR A 13 -4.244 3.488 -1.185 1.00 0.00 O ATOM 167 CB TYR A 13 -7.406 3.672 -1.976 1.00 0.00 C ATOM 168 CG TYR A 13 -8.674 4.254 -2.564 1.00 0.00 C ATOM 169 CD1 TYR A 13 -8.970 4.118 -3.916 1.00 0.00 C ATOM 170 CD2 TYR A 13 -9.581 4.941 -1.763 1.00 0.00 C ATOM 171 CE1 TYR A 13 -10.129 4.648 -4.452 1.00 0.00 C ATOM 172 CE2 TYR A 13 -10.741 5.473 -2.291 1.00 0.00 C ATOM 173 CZ TYR A 13 -11.011 5.325 -3.636 1.00 0.00 C ATOM 174 OH TYR A 13 -12.165 5.854 -4.164 1.00 0.00 O ATOM 0 H TYR A 13 -5.039 3.449 -3.539 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.467 5.599 -2.125 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.220 2.700 -2.432 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.558 3.500 -0.910 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.282 3.589 -4.559 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.374 5.060 -0.710 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.343 4.532 -5.504 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.434 6.003 -1.654 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.676 6.298 -3.455 1.00 0.00 H new ATOM 184 N PRO A 14 -5.340 4.975 0.145 1.00 0.00 N ATOM 185 CA PRO A 14 -4.452 4.822 1.324 1.00 0.00 C ATOM 186 C PRO A 14 -4.606 3.455 2.015 1.00 0.00 C ATOM 187 O PRO A 14 -5.235 2.552 1.462 1.00 0.00 O ATOM 188 CB PRO A 14 -4.919 5.957 2.253 1.00 0.00 C ATOM 189 CG PRO A 14 -6.336 6.215 1.875 1.00 0.00 C ATOM 190 CD PRO A 14 -6.413 5.965 0.400 1.00 0.00 C ATOM 0 HA PRO A 14 -3.398 4.872 1.053 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -4.838 5.667 3.300 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.308 6.850 2.121 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.013 5.557 2.420 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.625 7.238 2.114 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.390 5.577 0.112 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.253 6.881 -0.169 1.00 0.00 H new ATOM 198 N CYS A 15 -4.026 3.316 3.220 1.00 0.00 N ATOM 199 CA CYS A 15 -4.116 2.072 3.989 1.00 0.00 C ATOM 200 C CYS A 15 -5.427 2.027 4.791 1.00 0.00 C ATOM 201 O CYS A 15 -6.190 3.000 4.785 1.00 0.00 O ATOM 202 CB CYS A 15 -2.901 1.923 4.908 1.00 0.00 C ATOM 203 SG CYS A 15 -1.290 2.072 4.057 1.00 0.00 S ATOM 0 H CYS A 15 -3.491 4.053 3.679 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.119 1.232 3.295 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.957 2.680 5.690 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.950 0.952 5.401 1.00 0.00 H new ATOM 208 N CYS A 16 -5.685 0.905 5.477 1.00 0.00 N ATOM 209 CA CYS A 16 -6.924 0.741 6.241 1.00 0.00 C ATOM 210 C CYS A 16 -6.680 0.561 7.745 1.00 0.00 C ATOM 211 O CYS A 16 -7.217 1.322 8.554 1.00 0.00 O ATOM 212 CB CYS A 16 -7.711 -0.449 5.689 1.00 0.00 C ATOM 213 SG CYS A 16 -7.965 -0.403 3.883 1.00 0.00 S ATOM 0 H CYS A 16 -5.055 0.104 5.517 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.499 1.660 6.126 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.187 -1.369 5.948 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.683 -0.487 6.181 1.00 0.00 H new ATOM 218 N ASP A 17 -5.869 -0.444 8.110 1.00 0.00 N ATOM 219 CA ASP A 17 -5.572 -0.745 9.521 1.00 0.00 C ATOM 220 C ASP A 17 -4.423 0.115 10.081 1.00 0.00 C ATOM 221 O ASP A 17 -3.912 -0.155 11.175 1.00 0.00 O ATOM 222 CB ASP A 17 -5.238 -2.237 9.673 1.00 0.00 C ATOM 223 CG ASP A 17 -6.451 -3.129 9.487 1.00 0.00 C ATOM 224 OD1 ASP A 17 -6.716 -3.539 8.337 1.00 0.00 O ATOM 225 OD2 ASP A 17 -7.136 -3.417 10.491 1.00 0.00 O ATOM 0 H ASP A 17 -5.405 -1.064 7.446 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.463 -0.501 10.100 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.475 -2.511 8.944 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.812 -2.411 10.661 1.00 0.00 H new ATOM 230 N GLY A 18 -4.043 1.161 9.336 1.00 0.00 N ATOM 231 CA GLY A 18 -2.960 2.043 9.761 1.00 0.00 C ATOM 232 C GLY A 18 -1.603 1.576 9.262 1.00 0.00 C ATOM 233 O GLY A 18 -0.595 1.716 9.960 1.00 0.00 O ATOM 0 H GLY A 18 -4.468 1.412 8.444 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.151 3.052 9.395 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.945 2.097 10.850 1.00 0.00 H new ATOM 237 N LEU A 19 -1.593 1.019 8.044 1.00 0.00 N ATOM 238 CA LEU A 19 -0.377 0.506 7.408 1.00 0.00 C ATOM 239 C LEU A 19 0.423 1.636 6.749 1.00 0.00 C ATOM 240 O LEU A 19 -0.053 2.772 6.659 1.00 0.00 O ATOM 241 CB LEU A 19 -0.751 -0.554 6.361 1.00 0.00 C ATOM 242 CG LEU A 19 -1.640 -1.704 6.863 1.00 0.00 C ATOM 243 CD1 LEU A 19 -2.667 -2.097 5.810 1.00 0.00 C ATOM 244 CD2 LEU A 19 -0.796 -2.907 7.244 1.00 0.00 C ATOM 0 H LEU A 19 -2.431 0.912 7.472 1.00 0.00 H new ATOM 0 HA LEU A 19 0.250 0.055 8.177 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.262 -0.058 5.536 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.168 -0.979 5.958 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.171 -1.354 7.749 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.283 -2.912 6.189 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.300 -1.240 5.581 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.154 -2.421 4.905 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.444 -3.709 7.597 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.236 -3.249 6.374 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.101 -2.628 8.036 1.00 0.00 H new ATOM 256 N ILE A 20 1.634 1.307 6.293 1.00 0.00 N ATOM 257 CA ILE A 20 2.515 2.278 5.647 1.00 0.00 C ATOM 258 C ILE A 20 2.782 1.875 4.196 1.00 0.00 C ATOM 259 O ILE A 20 2.902 0.691 3.881 1.00 0.00 O ATOM 260 CB ILE A 20 3.863 2.417 6.422 1.00 0.00 C ATOM 261 CG1 ILE A 20 3.616 2.917 7.852 1.00 0.00 C ATOM 262 CG2 ILE A 20 4.841 3.355 5.707 1.00 0.00 C ATOM 263 CD1 ILE A 20 3.517 1.806 8.875 1.00 0.00 C ATOM 0 H ILE A 20 2.027 0.368 6.361 1.00 0.00 H new ATOM 0 HA ILE A 20 2.013 3.245 5.659 1.00 0.00 H new ATOM 0 HB ILE A 20 4.314 1.425 6.459 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.424 3.591 8.137 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.695 3.499 7.870 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.765 3.423 6.281 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.059 2.965 4.713 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.396 4.346 5.618 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.342 2.235 9.862 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.691 1.145 8.615 1.00 0.00 H new ATOM 0 HD13 ILE A 20 4.447 1.238 8.886 1.00 0.00 H new ATOM 275 N CYS A 21 2.883 2.887 3.328 1.00 0.00 N ATOM 276 CA CYS A 21 3.162 2.682 1.909 1.00 0.00 C ATOM 277 C CYS A 21 4.660 2.466 1.688 1.00 0.00 C ATOM 278 O CYS A 21 5.454 3.414 1.713 1.00 0.00 O ATOM 279 CB CYS A 21 2.669 3.882 1.100 1.00 0.00 C ATOM 280 SG CYS A 21 0.867 3.912 0.834 1.00 0.00 S ATOM 0 H CYS A 21 2.774 3.866 3.591 1.00 0.00 H new ATOM 0 HA CYS A 21 2.633 1.791 1.571 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.965 4.798 1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.168 3.883 0.131 1.00 0.00 H new ATOM 285 N TYR A 22 5.030 1.197 1.496 1.00 0.00 N ATOM 286 CA TYR A 22 6.416 0.810 1.276 1.00 0.00 C ATOM 287 C TYR A 22 6.840 1.057 -0.172 1.00 0.00 C ATOM 288 O TYR A 22 6.053 0.822 -1.086 1.00 0.00 O ATOM 289 CB TYR A 22 6.611 -0.662 1.627 1.00 0.00 C ATOM 290 CG TYR A 22 6.795 -0.909 3.104 1.00 0.00 C ATOM 291 CD1 TYR A 22 8.059 -0.869 3.676 1.00 0.00 C ATOM 292 CD2 TYR A 22 5.709 -1.179 3.927 1.00 0.00 C ATOM 293 CE1 TYR A 22 8.239 -1.090 5.027 1.00 0.00 C ATOM 294 CE2 TYR A 22 5.880 -1.403 5.280 1.00 0.00 C ATOM 295 CZ TYR A 22 7.147 -1.358 5.825 1.00 0.00 C ATOM 296 OH TYR A 22 7.321 -1.579 7.171 1.00 0.00 O ATOM 0 H TYR A 22 4.375 0.415 1.490 1.00 0.00 H new ATOM 0 HA TYR A 22 7.042 1.425 1.923 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.748 -1.228 1.277 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.481 -1.043 1.092 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.917 -0.661 3.053 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.716 -1.214 3.503 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.229 -1.053 5.456 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.026 -1.612 5.908 1.00 0.00 H new ATOM 0 HH TYR A 22 6.448 -1.585 7.617 1.00 0.00 H new ATOM 306 N PRO A 23 8.099 1.535 -0.399 1.00 0.00 N ATOM 307 CA PRO A 23 8.623 1.808 -1.753 1.00 0.00 C ATOM 308 C PRO A 23 8.866 0.514 -2.552 1.00 0.00 C ATOM 309 O PRO A 23 10.002 0.175 -2.911 1.00 0.00 O ATOM 310 CB PRO A 23 9.935 2.562 -1.475 1.00 0.00 C ATOM 311 CG PRO A 23 10.363 2.125 -0.113 1.00 0.00 C ATOM 312 CD PRO A 23 9.097 1.851 0.652 1.00 0.00 C ATOM 0 HA PRO A 23 7.926 2.377 -2.368 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.692 2.321 -2.221 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.783 3.641 -1.512 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.987 1.233 -0.168 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.955 2.898 0.377 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.222 1.019 1.345 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.793 2.715 1.243 1.00 0.00 H new ATOM 320 N THR A 24 7.768 -0.196 -2.823 1.00 0.00 N ATOM 321 CA THR A 24 7.809 -1.462 -3.552 1.00 0.00 C ATOM 322 C THR A 24 7.546 -1.244 -5.037 1.00 0.00 C ATOM 323 O THR A 24 6.840 -0.303 -5.416 1.00 0.00 O ATOM 324 CB THR A 24 6.782 -2.474 -2.986 1.00 0.00 C ATOM 325 OG1 THR A 24 5.444 -2.013 -3.212 1.00 0.00 O ATOM 326 CG2 THR A 24 6.988 -2.687 -1.491 1.00 0.00 C ATOM 0 H THR A 24 6.830 0.091 -2.544 1.00 0.00 H new ATOM 0 HA THR A 24 8.810 -1.874 -3.424 1.00 0.00 H new ATOM 0 HB THR A 24 6.935 -3.420 -3.505 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.219 -2.113 -4.161 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.253 -3.402 -1.121 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.992 -3.073 -1.313 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.867 -1.738 -0.968 1.00 0.00 H new ATOM 334 N PHE A 25 8.114 -2.117 -5.869 1.00 0.00 N ATOM 335 CA PHE A 25 7.947 -2.017 -7.312 1.00 0.00 C ATOM 336 C PHE A 25 7.000 -3.093 -7.849 1.00 0.00 C ATOM 337 O PHE A 25 6.997 -4.220 -7.347 1.00 0.00 O ATOM 338 CB PHE A 25 9.302 -2.102 -8.015 1.00 0.00 C ATOM 339 CG PHE A 25 9.864 -0.763 -8.411 1.00 0.00 C ATOM 340 CD1 PHE A 25 10.466 0.065 -7.471 1.00 0.00 C ATOM 341 CD2 PHE A 25 9.790 -0.333 -9.726 1.00 0.00 C ATOM 342 CE1 PHE A 25 10.980 1.294 -7.839 1.00 0.00 C ATOM 343 CE2 PHE A 25 10.302 0.895 -10.098 1.00 0.00 C ATOM 344 CZ PHE A 25 10.898 1.709 -9.154 1.00 0.00 C ATOM 0 H PHE A 25 8.693 -2.900 -5.565 1.00 0.00 H new ATOM 0 HA PHE A 25 7.498 -1.046 -7.524 1.00 0.00 H new ATOM 0 HB2 PHE A 25 10.012 -2.604 -7.357 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.201 -2.721 -8.906 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.533 -0.255 -6.442 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.327 -0.965 -10.469 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.445 1.929 -7.100 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.236 1.219 -11.126 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.299 2.669 -9.444 1.00 0.00 H new ATOM 354 N PRO A 26 6.178 -2.753 -8.886 1.00 0.00 N ATOM 355 CA PRO A 26 6.149 -1.415 -9.517 1.00 0.00 C ATOM 356 C PRO A 26 5.406 -0.367 -8.679 1.00 0.00 C ATOM 357 O PRO A 26 5.791 0.806 -8.665 1.00 0.00 O ATOM 358 CB PRO A 26 5.414 -1.644 -10.844 1.00 0.00 C ATOM 359 CG PRO A 26 5.141 -3.114 -10.934 1.00 0.00 C ATOM 360 CD PRO A 26 5.218 -3.656 -9.535 1.00 0.00 C ATOM 0 HA PRO A 26 7.158 -1.019 -9.632 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.485 -1.075 -10.876 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.021 -1.310 -11.686 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.158 -3.299 -11.367 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.870 -3.604 -11.579 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.247 -3.637 -9.040 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.563 -4.690 -9.521 1.00 0.00 H new ATOM 368 N GLU A 27 4.343 -0.800 -7.987 1.00 0.00 N ATOM 369 CA GLU A 27 3.545 0.096 -7.147 1.00 0.00 C ATOM 370 C GLU A 27 3.735 -0.226 -5.651 1.00 0.00 C ATOM 371 O GLU A 27 3.892 -1.398 -5.297 1.00 0.00 O ATOM 372 CB GLU A 27 2.048 0.046 -7.534 1.00 0.00 C ATOM 373 CG GLU A 27 1.406 -1.348 -7.528 1.00 0.00 C ATOM 374 CD GLU A 27 1.656 -2.126 -8.808 1.00 0.00 C ATOM 375 OE1 GLU A 27 1.174 -1.688 -9.875 1.00 0.00 O ATOM 376 OE2 GLU A 27 2.328 -3.174 -8.741 1.00 0.00 O ATOM 0 H GLU A 27 4.018 -1.767 -7.994 1.00 0.00 H new ATOM 0 HA GLU A 27 3.902 1.111 -7.321 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.492 0.685 -6.847 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.934 0.474 -8.530 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.794 -1.916 -6.683 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.331 -1.246 -7.376 1.00 0.00 H new ATOM 383 N PRO A 28 3.722 0.808 -4.746 1.00 0.00 N ATOM 384 CA PRO A 28 3.896 0.601 -3.287 1.00 0.00 C ATOM 385 C PRO A 28 2.767 -0.216 -2.650 1.00 0.00 C ATOM 386 O PRO A 28 1.660 -0.286 -3.192 1.00 0.00 O ATOM 387 CB PRO A 28 3.910 2.026 -2.714 1.00 0.00 C ATOM 388 CG PRO A 28 3.242 2.875 -3.739 1.00 0.00 C ATOM 389 CD PRO A 28 3.557 2.248 -5.068 1.00 0.00 C ATOM 0 HA PRO A 28 4.800 0.029 -3.079 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.381 2.071 -1.762 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.929 2.364 -2.528 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.166 2.914 -3.572 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.609 3.901 -3.695 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.754 2.408 -5.787 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.464 2.667 -5.504 1.00 0.00 H new ATOM 397 N ILE A 29 3.068 -0.826 -1.500 1.00 0.00 N ATOM 398 CA ILE A 29 2.097 -1.649 -0.772 1.00 0.00 C ATOM 399 C ILE A 29 1.941 -1.130 0.661 1.00 0.00 C ATOM 400 O ILE A 29 2.865 -0.529 1.218 1.00 0.00 O ATOM 401 CB ILE A 29 2.519 -3.161 -0.747 1.00 0.00 C ATOM 402 CG1 ILE A 29 3.032 -3.649 -2.134 1.00 0.00 C ATOM 403 CG2 ILE A 29 1.380 -4.063 -0.249 1.00 0.00 C ATOM 404 CD1 ILE A 29 2.059 -3.490 -3.305 1.00 0.00 C ATOM 0 H ILE A 29 3.982 -0.765 -1.051 1.00 0.00 H new ATOM 0 HA ILE A 29 1.143 -1.576 -1.295 1.00 0.00 H new ATOM 0 HB ILE A 29 3.345 -3.237 -0.040 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.947 -3.106 -2.372 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.299 -4.702 -2.050 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.712 -5.101 -0.247 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.099 -3.770 0.763 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.519 -3.959 -0.909 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.524 -3.863 -4.218 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.150 -4.057 -3.103 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.809 -2.436 -3.430 1.00 0.00 H new ATOM 416 N CYS A 30 0.761 -1.373 1.242 1.00 0.00 N ATOM 417 CA CYS A 30 0.454 -0.948 2.605 1.00 0.00 C ATOM 418 C CYS A 30 0.870 -2.024 3.618 1.00 0.00 C ATOM 419 O CYS A 30 0.371 -3.155 3.571 1.00 0.00 O ATOM 420 CB CYS A 30 -1.045 -0.657 2.728 1.00 0.00 C ATOM 421 SG CYS A 30 -1.524 1.053 2.312 1.00 0.00 S ATOM 0 H CYS A 30 -0.002 -1.868 0.780 1.00 0.00 H new ATOM 0 HA CYS A 30 1.017 -0.040 2.824 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.589 -1.341 2.077 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.360 -0.870 3.749 1.00 0.00 H new ATOM 426 N GLY A 31 1.792 -1.663 4.518 1.00 0.00 N ATOM 427 CA GLY A 31 2.273 -2.598 5.528 1.00 0.00 C ATOM 428 C GLY A 31 2.763 -1.918 6.793 1.00 0.00 C ATOM 429 O GLY A 31 3.326 -0.821 6.735 1.00 0.00 O ATOM 0 H GLY A 31 2.214 -0.736 4.564 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.471 -3.290 5.784 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.084 -3.192 5.106 1.00 0.00 H new ATOM 433 N VAL A 32 2.545 -2.580 7.938 1.00 0.00 N ATOM 434 CA VAL A 32 2.969 -2.060 9.246 1.00 0.00 C ATOM 435 C VAL A 32 4.355 -2.594 9.628 1.00 0.00 C ATOM 436 O VAL A 32 4.477 -3.814 9.870 1.00 0.00 O ATOM 437 CB VAL A 32 1.954 -2.379 10.391 1.00 0.00 C ATOM 438 CG1 VAL A 32 0.821 -1.363 10.416 1.00 0.00 C ATOM 439 CG2 VAL A 32 1.379 -3.793 10.282 1.00 0.00 C ATOM 440 OXT VAL A 32 5.303 -1.783 9.681 1.00 0.00 O ATOM 0 H VAL A 32 2.074 -3.483 7.984 1.00 0.00 H new ATOM 0 HA VAL A 32 3.010 -0.976 9.136 1.00 0.00 H new ATOM 0 HB VAL A 32 2.512 -2.317 11.325 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.130 -1.609 11.222 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.230 -0.366 10.580 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.291 -1.386 9.464 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.680 -3.965 11.100 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.858 -3.902 9.331 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.189 -4.520 10.338 1.00 0.00 H new TER 450 VAL A 32