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 163:sc= 0.00402 USER MOD Single : A 24 THR OG1 : rot 73:sc= -3.06! USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -13.911 -3.458 -0.079 1.00 0.00 N HETATM 2 CA PCA A 1 -13.350 -2.229 0.513 1.00 0.00 C HETATM 3 CB PCA A 1 -12.275 -2.776 1.418 1.00 0.00 C HETATM 4 CG PCA A 1 -12.446 -4.249 1.478 1.00 0.00 C HETATM 5 CD PCA A 1 -13.483 -4.631 0.442 1.00 0.00 C HETATM 6 OE PCA A 1 -14.063 -5.718 0.400 1.00 0.00 O HETATM 7 C PCA A 1 -12.789 -1.240 -0.502 1.00 0.00 C HETATM 8 O PCA A 1 -12.314 -1.638 -1.569 1.00 0.00 O HETATM 0 H2 PCA A 1 -14.270 -4.075 0.677 1.00 0.00 H new HETATM 0 HA PCA A 1 -14.110 -1.635 1.020 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -11.286 -2.520 1.036 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -12.355 -2.340 2.414 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -11.500 -4.753 1.278 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -12.767 -4.557 2.473 1.00 0.00 H new ATOM 15 N TRP A 2 -12.853 0.052 -0.157 1.00 0.00 N ATOM 16 CA TRP A 2 -12.361 1.127 -1.024 1.00 0.00 C ATOM 17 C TRP A 2 -10.886 1.425 -0.758 1.00 0.00 C ATOM 18 O TRP A 2 -10.133 1.735 -1.685 1.00 0.00 O ATOM 19 CB TRP A 2 -13.188 2.403 -0.821 1.00 0.00 C ATOM 20 CG TRP A 2 -14.673 2.190 -0.936 1.00 0.00 C ATOM 21 CD1 TRP A 2 -15.392 2.079 -2.086 1.00 0.00 C ATOM 22 CD2 TRP A 2 -15.610 2.054 0.140 1.00 0.00 C ATOM 23 NE1 TRP A 2 -16.723 1.894 -1.797 1.00 0.00 N ATOM 24 CE2 TRP A 2 -16.882 1.873 -0.435 1.00 0.00 C ATOM 25 CE3 TRP A 2 -15.498 2.071 1.532 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -18.032 1.712 0.335 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -16.638 1.910 2.296 1.00 0.00 C ATOM 28 CH2 TRP A 2 -17.892 1.732 1.696 1.00 0.00 C ATOM 0 H TRP A 2 -13.245 0.379 0.726 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.465 0.790 -2.055 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -12.965 2.816 0.163 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.879 3.146 -1.557 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -14.977 2.129 -3.082 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -17.470 1.789 -2.483 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.536 2.208 2.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.999 1.576 -0.126 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -16.561 1.922 3.373 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -18.765 1.608 2.320 1.00 0.00 H new ATOM 39 N CYS A 3 -10.488 1.317 0.516 1.00 0.00 N ATOM 40 CA CYS A 3 -9.109 1.573 0.939 1.00 0.00 C ATOM 41 C CYS A 3 -8.217 0.350 0.712 1.00 0.00 C ATOM 42 O CYS A 3 -8.705 -0.781 0.636 1.00 0.00 O ATOM 43 CB CYS A 3 -9.071 1.990 2.418 1.00 0.00 C ATOM 44 SG CYS A 3 -9.617 0.700 3.590 1.00 0.00 S ATOM 0 H CYS A 3 -11.111 1.051 1.278 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.721 2.389 0.329 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.053 2.285 2.672 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.700 2.870 2.549 1.00 0.00 H new ATOM 49 N ALA A 4 -6.906 0.601 0.608 1.00 0.00 N ATOM 50 CA ALA A 4 -5.913 -0.454 0.397 1.00 0.00 C ATOM 51 C ALA A 4 -5.498 -1.085 1.730 1.00 0.00 C ATOM 52 O ALA A 4 -4.973 -0.400 2.612 1.00 0.00 O ATOM 53 CB ALA A 4 -4.705 0.115 -0.340 1.00 0.00 C ATOM 0 H ALA A 4 -6.507 1.538 0.668 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.356 -1.240 -0.215 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.969 -0.674 -0.495 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.021 0.511 -1.305 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.261 0.915 0.253 1.00 0.00 H new ATOM 59 N GLU A 5 -5.747 -2.392 1.864 1.00 0.00 N ATOM 60 CA GLU A 5 -5.425 -3.130 3.093 1.00 0.00 C ATOM 61 C GLU A 5 -3.981 -3.679 3.061 1.00 0.00 C ATOM 62 O GLU A 5 -3.128 -3.143 2.348 1.00 0.00 O ATOM 63 CB GLU A 5 -6.474 -4.247 3.329 1.00 0.00 C ATOM 64 CG GLU A 5 -6.509 -5.346 2.265 1.00 0.00 C ATOM 65 CD GLU A 5 -7.695 -6.276 2.426 1.00 0.00 C ATOM 66 OE1 GLU A 5 -7.562 -7.290 3.142 1.00 0.00 O ATOM 67 OE2 GLU A 5 -8.759 -5.990 1.835 1.00 0.00 O ATOM 0 H GLU A 5 -6.172 -2.964 1.134 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.471 -2.443 3.938 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.278 -4.708 4.297 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.461 -3.789 3.387 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.543 -4.888 1.276 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.588 -5.926 2.317 1.00 0.00 H new ATOM 74 N GLU A 6 -3.724 -4.746 3.838 1.00 0.00 N ATOM 75 CA GLU A 6 -2.396 -5.369 3.917 1.00 0.00 C ATOM 76 C GLU A 6 -2.159 -6.325 2.740 1.00 0.00 C ATOM 77 O GLU A 6 -2.820 -7.364 2.624 1.00 0.00 O ATOM 78 CB GLU A 6 -2.200 -6.093 5.270 1.00 0.00 C ATOM 79 CG GLU A 6 -3.308 -7.079 5.651 1.00 0.00 C ATOM 80 CD GLU A 6 -3.054 -7.753 6.986 1.00 0.00 C ATOM 81 OE1 GLU A 6 -3.497 -7.208 8.019 1.00 0.00 O ATOM 82 OE2 GLU A 6 -2.413 -8.825 6.997 1.00 0.00 O ATOM 0 H GLU A 6 -4.427 -5.196 4.424 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.653 -4.574 3.853 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.252 -6.630 5.242 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.118 -5.343 6.056 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.261 -6.552 5.690 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.396 -7.839 4.875 1.00 0.00 H new ATOM 89 N GLY A 7 -1.216 -5.949 1.875 1.00 0.00 N ATOM 90 CA GLY A 7 -0.889 -6.754 0.706 1.00 0.00 C ATOM 91 C GLY A 7 -1.451 -6.174 -0.583 1.00 0.00 C ATOM 92 O GLY A 7 -1.373 -6.808 -1.638 1.00 0.00 O ATOM 0 H GLY A 7 -0.668 -5.093 1.965 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.194 -6.838 0.620 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.277 -7.763 0.845 1.00 0.00 H new ATOM 96 N GLU A 8 -2.019 -4.965 -0.486 1.00 0.00 N ATOM 97 CA GLU A 8 -2.603 -4.275 -1.636 1.00 0.00 C ATOM 98 C GLU A 8 -1.824 -2.998 -1.946 1.00 0.00 C ATOM 99 O GLU A 8 -1.123 -2.464 -1.080 1.00 0.00 O ATOM 100 CB GLU A 8 -4.079 -3.942 -1.371 1.00 0.00 C ATOM 101 CG GLU A 8 -5.016 -5.143 -1.445 1.00 0.00 C ATOM 102 CD GLU A 8 -5.339 -5.560 -2.870 1.00 0.00 C ATOM 103 OE1 GLU A 8 -4.600 -6.399 -3.426 1.00 0.00 O ATOM 104 OE2 GLU A 8 -6.333 -5.048 -3.428 1.00 0.00 O ATOM 0 H GLU A 8 -2.085 -4.443 0.388 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.544 -4.938 -2.499 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.166 -3.489 -0.384 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.406 -3.195 -2.094 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.561 -5.984 -0.921 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.943 -4.906 -0.923 1.00 0.00 H new ATOM 111 N SER A 9 -1.962 -2.510 -3.185 1.00 0.00 N ATOM 112 CA SER A 9 -1.270 -1.298 -3.633 1.00 0.00 C ATOM 113 C SER A 9 -1.978 -0.031 -3.158 1.00 0.00 C ATOM 114 O SER A 9 -3.196 0.100 -3.304 1.00 0.00 O ATOM 115 CB SER A 9 -1.160 -1.291 -5.158 1.00 0.00 C ATOM 116 OG SER A 9 -2.432 -1.434 -5.768 1.00 0.00 O ATOM 0 H SER A 9 -2.551 -2.940 -3.898 1.00 0.00 H new ATOM 0 HA SER A 9 -0.273 -1.307 -3.193 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.699 -0.359 -5.487 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.506 -2.101 -5.481 1.00 0.00 H new ATOM 0 HG SER A 9 -2.330 -1.424 -6.743 1.00 0.00 H new ATOM 122 N CYS A 10 -1.196 0.890 -2.590 1.00 0.00 N ATOM 123 CA CYS A 10 -1.727 2.159 -2.090 1.00 0.00 C ATOM 124 C CYS A 10 -1.458 3.297 -3.089 1.00 0.00 C ATOM 125 O CYS A 10 -1.301 4.464 -2.706 1.00 0.00 O ATOM 126 CB CYS A 10 -1.131 2.477 -0.709 1.00 0.00 C ATOM 127 SG CYS A 10 0.665 2.782 -0.706 1.00 0.00 S ATOM 0 H CYS A 10 -0.190 0.779 -2.465 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.808 2.066 -1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.635 3.354 -0.304 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.346 1.647 -0.036 1.00 0.00 H new ATOM 132 N GLU A 11 -1.434 2.939 -4.380 1.00 0.00 N ATOM 133 CA GLU A 11 -1.191 3.899 -5.466 1.00 0.00 C ATOM 134 C GLU A 11 -2.491 4.582 -5.925 1.00 0.00 C ATOM 135 O GLU A 11 -2.451 5.564 -6.675 1.00 0.00 O ATOM 136 CB GLU A 11 -0.492 3.196 -6.652 1.00 0.00 C ATOM 137 CG GLU A 11 -1.310 2.092 -7.333 1.00 0.00 C ATOM 138 CD GLU A 11 -2.035 2.584 -8.571 1.00 0.00 C ATOM 139 OE1 GLU A 11 -1.448 2.512 -9.671 1.00 0.00 O ATOM 140 OE2 GLU A 11 -3.190 3.042 -8.439 1.00 0.00 O ATOM 0 H GLU A 11 -1.581 1.982 -4.700 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.535 4.680 -5.082 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.235 3.948 -7.398 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.444 2.765 -6.297 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.648 1.270 -7.606 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.037 1.694 -6.625 1.00 0.00 H new ATOM 147 N VAL A 12 -3.629 4.051 -5.465 1.00 0.00 N ATOM 148 CA VAL A 12 -4.942 4.583 -5.818 1.00 0.00 C ATOM 149 C VAL A 12 -5.700 5.003 -4.547 1.00 0.00 C ATOM 150 O VAL A 12 -6.407 6.015 -4.543 1.00 0.00 O ATOM 151 CB VAL A 12 -5.753 3.551 -6.678 1.00 0.00 C ATOM 152 CG1 VAL A 12 -6.082 2.262 -5.913 1.00 0.00 C ATOM 153 CG2 VAL A 12 -7.018 4.176 -7.260 1.00 0.00 C ATOM 0 H VAL A 12 -3.662 3.245 -4.841 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.811 5.472 -6.435 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.100 3.269 -7.504 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.643 1.588 -6.560 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.157 1.778 -5.601 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.680 2.503 -5.034 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.554 3.432 -7.849 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.657 4.526 -6.449 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.748 5.018 -7.898 1.00 0.00 H new ATOM 163 N TYR A 13 -5.533 4.210 -3.480 1.00 0.00 N ATOM 164 CA TYR A 13 -6.172 4.478 -2.198 1.00 0.00 C ATOM 165 C TYR A 13 -5.192 4.259 -1.034 1.00 0.00 C ATOM 166 O TYR A 13 -4.256 3.465 -1.157 1.00 0.00 O ATOM 167 CB TYR A 13 -7.402 3.588 -2.008 1.00 0.00 C ATOM 168 CG TYR A 13 -8.666 4.138 -2.637 1.00 0.00 C ATOM 169 CD1 TYR A 13 -8.923 3.978 -3.994 1.00 0.00 C ATOM 170 CD2 TYR A 13 -9.605 4.815 -1.867 1.00 0.00 C ATOM 171 CE1 TYR A 13 -10.076 4.477 -4.566 1.00 0.00 C ATOM 172 CE2 TYR A 13 -10.763 5.315 -2.433 1.00 0.00 C ATOM 173 CZ TYR A 13 -10.992 5.145 -3.783 1.00 0.00 C ATOM 174 OH TYR A 13 -12.142 5.644 -4.350 1.00 0.00 O ATOM 0 H TYR A 13 -4.953 3.371 -3.487 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.485 5.522 -2.200 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.195 2.606 -2.432 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.572 3.445 -0.941 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.208 3.454 -4.611 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.427 4.952 -0.811 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.259 4.344 -5.622 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.485 5.836 -1.822 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.681 6.086 -3.661 1.00 0.00 H new ATOM 184 N PRO A 14 -5.399 4.962 0.121 1.00 0.00 N ATOM 185 CA PRO A 14 -4.530 4.839 1.315 1.00 0.00 C ATOM 186 C PRO A 14 -4.674 3.475 2.011 1.00 0.00 C ATOM 187 O PRO A 14 -5.331 2.578 1.481 1.00 0.00 O ATOM 188 CB PRO A 14 -5.037 5.973 2.227 1.00 0.00 C ATOM 189 CG PRO A 14 -6.448 6.210 1.812 1.00 0.00 C ATOM 190 CD PRO A 14 -6.490 5.942 0.339 1.00 0.00 C ATOM 0 HA PRO A 14 -3.472 4.910 1.065 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -4.978 5.689 3.278 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.435 6.874 2.106 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.130 5.551 2.349 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.754 7.233 2.032 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.456 5.539 0.034 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.329 6.853 -0.237 1.00 0.00 H new ATOM 198 N CYS A 15 -4.052 3.325 3.194 1.00 0.00 N ATOM 199 CA CYS A 15 -4.134 2.078 3.959 1.00 0.00 C ATOM 200 C CYS A 15 -5.446 2.023 4.760 1.00 0.00 C ATOM 201 O CYS A 15 -6.207 2.996 4.768 1.00 0.00 O ATOM 202 CB CYS A 15 -2.918 1.928 4.879 1.00 0.00 C ATOM 203 SG CYS A 15 -1.307 2.077 4.029 1.00 0.00 S ATOM 0 H CYS A 15 -3.490 4.052 3.636 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.130 1.241 3.260 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.974 2.685 5.661 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.967 0.957 5.371 1.00 0.00 H new ATOM 208 N CYS A 16 -5.703 0.892 5.430 1.00 0.00 N ATOM 209 CA CYS A 16 -6.943 0.718 6.187 1.00 0.00 C ATOM 210 C CYS A 16 -6.703 0.566 7.695 1.00 0.00 C ATOM 211 O CYS A 16 -7.266 1.325 8.490 1.00 0.00 O ATOM 212 CB CYS A 16 -7.708 -0.494 5.649 1.00 0.00 C ATOM 213 SG CYS A 16 -7.972 -0.465 3.844 1.00 0.00 S ATOM 0 H CYS A 16 -5.072 0.091 5.462 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.535 1.624 6.053 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.163 -1.400 5.911 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.676 -0.549 6.146 1.00 0.00 H new ATOM 218 N ASP A 17 -5.867 -0.410 8.079 1.00 0.00 N ATOM 219 CA ASP A 17 -5.569 -0.677 9.496 1.00 0.00 C ATOM 220 C ASP A 17 -4.435 0.214 10.036 1.00 0.00 C ATOM 221 O ASP A 17 -3.923 -0.019 11.139 1.00 0.00 O ATOM 222 CB ASP A 17 -5.209 -2.160 9.680 1.00 0.00 C ATOM 223 CG ASP A 17 -6.407 -3.076 9.510 1.00 0.00 C ATOM 224 OD1 ASP A 17 -6.660 -3.516 8.367 1.00 0.00 O ATOM 225 OD2 ASP A 17 -7.090 -3.354 10.517 1.00 0.00 O ATOM 0 H ASP A 17 -5.384 -1.029 7.428 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.465 -0.438 10.070 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.440 -2.436 8.958 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.782 -2.306 10.672 1.00 0.00 H new ATOM 230 N GLY A 18 -4.068 1.246 9.265 1.00 0.00 N ATOM 231 CA GLY A 18 -2.999 2.156 9.666 1.00 0.00 C ATOM 232 C GLY A 18 -1.632 1.687 9.194 1.00 0.00 C ATOM 233 O GLY A 18 -0.630 1.872 9.891 1.00 0.00 O ATOM 0 H GLY A 18 -4.496 1.467 8.366 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.199 3.148 9.262 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.993 2.249 10.752 1.00 0.00 H new ATOM 237 N LEU A 19 -1.608 1.078 8.002 1.00 0.00 N ATOM 238 CA LEU A 19 -0.383 0.553 7.393 1.00 0.00 C ATOM 239 C LEU A 19 0.438 1.665 6.729 1.00 0.00 C ATOM 240 O LEU A 19 -0.053 2.783 6.541 1.00 0.00 O ATOM 241 CB LEU A 19 -0.744 -0.521 6.357 1.00 0.00 C ATOM 242 CG LEU A 19 -1.643 -1.663 6.867 1.00 0.00 C ATOM 243 CD1 LEU A 19 -2.650 -2.081 5.803 1.00 0.00 C ATOM 244 CD2 LEU A 19 -0.803 -2.859 7.286 1.00 0.00 C ATOM 0 H LEU A 19 -2.442 0.936 7.432 1.00 0.00 H new ATOM 0 HA LEU A 19 0.228 0.115 8.182 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.243 -0.037 5.518 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.179 -0.954 5.972 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.190 -1.295 7.735 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.272 -2.889 6.188 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.280 -1.230 5.544 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.120 -2.424 4.915 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.456 -3.655 7.643 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.228 -3.217 6.432 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.122 -2.563 8.084 1.00 0.00 H new ATOM 256 N ILE A 20 1.686 1.339 6.387 1.00 0.00 N ATOM 257 CA ILE A 20 2.598 2.285 5.743 1.00 0.00 C ATOM 258 C ILE A 20 2.830 1.888 4.285 1.00 0.00 C ATOM 259 O ILE A 20 2.890 0.701 3.957 1.00 0.00 O ATOM 260 CB ILE A 20 3.967 2.358 6.494 1.00 0.00 C ATOM 261 CG1 ILE A 20 3.766 2.833 7.942 1.00 0.00 C ATOM 262 CG2 ILE A 20 4.957 3.284 5.772 1.00 0.00 C ATOM 263 CD1 ILE A 20 4.609 2.081 8.956 1.00 0.00 C ATOM 0 H ILE A 20 2.091 0.417 6.548 1.00 0.00 H new ATOM 0 HA ILE A 20 2.134 3.271 5.781 1.00 0.00 H new ATOM 0 HB ILE A 20 4.388 1.352 6.504 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.003 3.895 8.002 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.714 2.726 8.207 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.898 3.311 6.322 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.136 2.910 4.764 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.540 4.290 5.717 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.413 2.472 9.954 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.356 1.021 8.925 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.665 2.209 8.718 1.00 0.00 H new ATOM 275 N CYS A 21 2.966 2.901 3.423 1.00 0.00 N ATOM 276 CA CYS A 21 3.221 2.693 2.000 1.00 0.00 C ATOM 277 C CYS A 21 4.710 2.445 1.760 1.00 0.00 C ATOM 278 O CYS A 21 5.528 3.372 1.810 1.00 0.00 O ATOM 279 CB CYS A 21 2.744 3.905 1.200 1.00 0.00 C ATOM 280 SG CYS A 21 0.944 3.958 0.927 1.00 0.00 S ATOM 0 H CYS A 21 2.902 3.882 3.694 1.00 0.00 H new ATOM 0 HA CYS A 21 2.667 1.815 1.666 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.048 4.813 1.721 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.247 3.909 0.233 1.00 0.00 H new ATOM 285 N TYR A 22 5.047 1.175 1.521 1.00 0.00 N ATOM 286 CA TYR A 22 6.423 0.763 1.281 1.00 0.00 C ATOM 287 C TYR A 22 6.841 1.021 -0.168 1.00 0.00 C ATOM 288 O TYR A 22 6.044 0.805 -1.080 1.00 0.00 O ATOM 289 CB TYR A 22 6.592 -0.717 1.610 1.00 0.00 C ATOM 290 CG TYR A 22 6.794 -0.987 3.082 1.00 0.00 C ATOM 291 CD1 TYR A 22 8.069 -0.981 3.633 1.00 0.00 C ATOM 292 CD2 TYR A 22 5.717 -1.245 3.919 1.00 0.00 C ATOM 293 CE1 TYR A 22 8.265 -1.224 4.978 1.00 0.00 C ATOM 294 CE2 TYR A 22 5.904 -1.490 5.266 1.00 0.00 C ATOM 295 CZ TYR A 22 7.181 -1.478 5.791 1.00 0.00 C ATOM 296 OH TYR A 22 7.372 -1.721 7.131 1.00 0.00 O ATOM 0 H TYR A 22 4.373 0.410 1.489 1.00 0.00 H new ATOM 0 HA TYR A 22 7.066 1.357 1.930 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.712 -1.260 1.266 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.445 -1.109 1.056 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.921 -0.783 2.999 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.717 -1.254 3.511 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.263 -1.215 5.391 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.056 -1.690 5.904 1.00 0.00 H new ATOM 0 HH TYR A 22 6.523 -1.612 7.608 1.00 0.00 H new ATOM 306 N PRO A 23 8.103 1.486 -0.398 1.00 0.00 N ATOM 307 CA PRO A 23 8.623 1.767 -1.753 1.00 0.00 C ATOM 308 C PRO A 23 8.854 0.477 -2.563 1.00 0.00 C ATOM 309 O PRO A 23 9.986 0.129 -2.920 1.00 0.00 O ATOM 310 CB PRO A 23 9.941 2.510 -1.476 1.00 0.00 C ATOM 311 CG PRO A 23 10.374 2.055 -0.122 1.00 0.00 C ATOM 312 CD PRO A 23 9.111 1.780 0.649 1.00 0.00 C ATOM 0 HA PRO A 23 7.927 2.346 -2.360 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.692 2.272 -2.229 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.796 3.590 -1.500 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.992 1.159 -0.191 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.974 2.819 0.373 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.235 0.938 1.330 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.819 2.638 1.254 1.00 0.00 H new ATOM 320 N THR A 24 7.748 -0.218 -2.841 1.00 0.00 N ATOM 321 CA THR A 24 7.776 -1.481 -3.577 1.00 0.00 C ATOM 322 C THR A 24 7.517 -1.251 -5.062 1.00 0.00 C ATOM 323 O THR A 24 6.848 -0.284 -5.439 1.00 0.00 O ATOM 324 CB THR A 24 6.733 -2.484 -3.019 1.00 0.00 C ATOM 325 OG1 THR A 24 5.403 -2.008 -3.257 1.00 0.00 O ATOM 326 CG2 THR A 24 6.923 -2.697 -1.522 1.00 0.00 C ATOM 0 H THR A 24 6.813 0.079 -2.563 1.00 0.00 H new ATOM 0 HA THR A 24 8.771 -1.906 -3.449 1.00 0.00 H new ATOM 0 HB THR A 24 6.881 -3.433 -3.535 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.186 -2.105 -4.208 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.178 -3.405 -1.158 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.921 -3.092 -1.335 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.805 -1.747 -1.001 1.00 0.00 H new ATOM 334 N PHE A 25 8.051 -2.145 -5.896 1.00 0.00 N ATOM 335 CA PHE A 25 7.885 -2.038 -7.338 1.00 0.00 C ATOM 336 C PHE A 25 6.920 -3.100 -7.874 1.00 0.00 C ATOM 337 O PHE A 25 6.903 -4.229 -7.371 1.00 0.00 O ATOM 338 CB PHE A 25 9.237 -2.144 -8.045 1.00 0.00 C ATOM 339 CG PHE A 25 9.814 -0.812 -8.449 1.00 0.00 C ATOM 340 CD1 PHE A 25 10.424 0.016 -7.516 1.00 0.00 C ATOM 341 CD2 PHE A 25 9.742 -0.390 -9.768 1.00 0.00 C ATOM 342 CE1 PHE A 25 10.951 1.236 -7.893 1.00 0.00 C ATOM 343 CE2 PHE A 25 10.268 0.830 -10.149 1.00 0.00 C ATOM 344 CZ PHE A 25 10.873 1.644 -9.210 1.00 0.00 C ATOM 0 H PHE A 25 8.601 -2.949 -5.593 1.00 0.00 H new ATOM 0 HA PHE A 25 7.454 -1.059 -7.547 1.00 0.00 H new ATOM 0 HB2 PHE A 25 9.943 -2.651 -7.387 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.125 -2.766 -8.933 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.487 -0.297 -6.484 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.270 -1.022 -10.506 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.424 1.871 -7.158 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.206 1.147 -11.180 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.284 2.598 -9.506 1.00 0.00 H new ATOM 354 N PRO A 26 6.101 -2.750 -8.910 1.00 0.00 N ATOM 355 CA PRO A 26 6.090 -1.413 -9.542 1.00 0.00 C ATOM 356 C PRO A 26 5.373 -0.350 -8.698 1.00 0.00 C ATOM 357 O PRO A 26 5.785 0.812 -8.682 1.00 0.00 O ATOM 358 CB PRO A 26 5.338 -1.628 -10.862 1.00 0.00 C ATOM 359 CG PRO A 26 5.043 -3.094 -10.951 1.00 0.00 C ATOM 360 CD PRO A 26 5.123 -3.639 -9.552 1.00 0.00 C ATOM 0 HA PRO A 26 7.105 -1.037 -9.667 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.417 -1.045 -10.883 1.00 0.00 H new ATOM 0 HB3 PRO A 26 5.941 -1.302 -11.709 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.054 -3.264 -11.376 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.760 -3.594 -11.602 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.156 -3.606 -9.050 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.453 -4.678 -9.541 1.00 0.00 H new ATOM 368 N GLU A 27 4.302 -0.761 -8.003 1.00 0.00 N ATOM 369 CA GLU A 27 3.529 0.151 -7.157 1.00 0.00 C ATOM 370 C GLU A 27 3.710 -0.186 -5.663 1.00 0.00 C ATOM 371 O GLU A 27 3.841 -1.364 -5.319 1.00 0.00 O ATOM 372 CB GLU A 27 2.031 0.151 -7.544 1.00 0.00 C ATOM 373 CG GLU A 27 1.357 -1.226 -7.583 1.00 0.00 C ATOM 374 CD GLU A 27 1.567 -1.955 -8.898 1.00 0.00 C ATOM 375 OE1 GLU A 27 1.068 -1.470 -9.934 1.00 0.00 O ATOM 376 OE2 GLU A 27 2.229 -3.014 -8.887 1.00 0.00 O ATOM 0 H GLU A 27 3.954 -1.720 -8.012 1.00 0.00 H new ATOM 0 HA GLU A 27 3.915 1.156 -7.325 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.491 0.780 -6.836 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.928 0.614 -8.525 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.746 -1.838 -6.769 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.288 -1.106 -7.408 1.00 0.00 H new ATOM 383 N PRO A 28 3.717 0.840 -4.750 1.00 0.00 N ATOM 384 CA PRO A 28 3.889 0.622 -3.293 1.00 0.00 C ATOM 385 C PRO A 28 2.753 -0.191 -2.660 1.00 0.00 C ATOM 386 O PRO A 28 1.640 -0.238 -3.193 1.00 0.00 O ATOM 387 CB PRO A 28 3.912 2.043 -2.709 1.00 0.00 C ATOM 388 CG PRO A 28 3.259 2.906 -3.733 1.00 0.00 C ATOM 389 CD PRO A 28 3.578 2.286 -5.064 1.00 0.00 C ATOM 0 HA PRO A 28 4.790 0.042 -3.090 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.377 2.086 -1.761 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.933 2.370 -2.514 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.182 2.954 -3.573 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.635 3.928 -3.679 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.785 2.464 -5.790 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.496 2.695 -5.487 1.00 0.00 H new ATOM 397 N ILE A 29 3.055 -0.823 -1.522 1.00 0.00 N ATOM 398 CA ILE A 29 2.082 -1.645 -0.796 1.00 0.00 C ATOM 399 C ILE A 29 1.919 -1.121 0.636 1.00 0.00 C ATOM 400 O ILE A 29 2.836 -0.505 1.189 1.00 0.00 O ATOM 401 CB ILE A 29 2.500 -3.158 -0.766 1.00 0.00 C ATOM 402 CG1 ILE A 29 3.025 -3.651 -2.147 1.00 0.00 C ATOM 403 CG2 ILE A 29 1.355 -4.058 -0.281 1.00 0.00 C ATOM 404 CD1 ILE A 29 2.075 -3.465 -3.333 1.00 0.00 C ATOM 0 H ILE A 29 3.974 -0.780 -1.081 1.00 0.00 H new ATOM 0 HA ILE A 29 1.131 -1.574 -1.324 1.00 0.00 H new ATOM 0 HB ILE A 29 3.319 -3.232 -0.050 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.956 -3.128 -2.367 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.267 -4.711 -2.064 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.686 -5.097 -0.275 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.064 -3.764 0.727 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.501 -3.953 -0.950 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.547 -3.844 -4.240 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.151 -4.013 -3.148 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.850 -2.406 -3.456 1.00 0.00 H new ATOM 416 N CYS A 30 0.745 -1.379 1.221 1.00 0.00 N ATOM 417 CA CYS A 30 0.435 -0.952 2.582 1.00 0.00 C ATOM 418 C CYS A 30 0.844 -2.025 3.600 1.00 0.00 C ATOM 419 O CYS A 30 0.348 -3.156 3.552 1.00 0.00 O ATOM 420 CB CYS A 30 -1.063 -0.655 2.703 1.00 0.00 C ATOM 421 SG CYS A 30 -1.538 1.056 2.285 1.00 0.00 S ATOM 0 H CYS A 30 -0.012 -1.888 0.764 1.00 0.00 H new ATOM 0 HA CYS A 30 1.001 -0.046 2.798 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.609 -1.338 2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.380 -0.866 3.724 1.00 0.00 H new ATOM 426 N GLY A 31 1.759 -1.659 4.506 1.00 0.00 N ATOM 427 CA GLY A 31 2.236 -2.589 5.523 1.00 0.00 C ATOM 428 C GLY A 31 2.746 -1.892 6.771 1.00 0.00 C ATOM 429 O GLY A 31 3.352 -0.821 6.684 1.00 0.00 O ATOM 0 H GLY A 31 2.178 -0.730 4.551 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.427 -3.266 5.797 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.035 -3.200 5.103 1.00 0.00 H new ATOM 433 N VAL A 32 2.502 -2.514 7.934 1.00 0.00 N ATOM 434 CA VAL A 32 2.941 -1.969 9.228 1.00 0.00 C ATOM 435 C VAL A 32 4.339 -2.481 9.598 1.00 0.00 C ATOM 436 O VAL A 32 5.280 -1.658 9.621 1.00 0.00 O ATOM 437 CB VAL A 32 1.946 -2.285 10.392 1.00 0.00 C ATOM 438 CG1 VAL A 32 0.802 -1.282 10.418 1.00 0.00 C ATOM 439 CG2 VAL A 32 1.388 -3.707 10.311 1.00 0.00 C ATOM 440 OXT VAL A 32 4.481 -3.697 9.854 1.00 0.00 O ATOM 0 H VAL A 32 2.000 -3.399 8.005 1.00 0.00 H new ATOM 0 HA VAL A 32 2.969 -0.887 9.101 1.00 0.00 H new ATOM 0 HB VAL A 32 2.516 -2.204 11.318 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.124 -1.524 11.237 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.201 -0.278 10.562 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.260 -1.324 9.473 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.702 -3.877 11.141 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.856 -3.836 9.369 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.208 -4.423 10.365 1.00 0.00 H new TER 450 VAL A 32