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= 0.201 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 165:sc= 0.0112 USER MOD Single : A 24 THR OG1 : rot 74:sc= -3.05! USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -16.797 0.488 2.612 1.00 0.00 N HETATM 2 CA PCA A 1 -15.448 1.083 2.646 1.00 0.00 C HETATM 3 CB PCA A 1 -14.842 0.421 3.856 1.00 0.00 C HETATM 4 CG PCA A 1 -15.926 -0.302 4.564 1.00 0.00 C HETATM 5 CD PCA A 1 -17.153 -0.268 3.675 1.00 0.00 C HETATM 6 OE PCA A 1 -18.083 -1.071 3.738 1.00 0.00 O HETATM 7 C PCA A 1 -14.621 0.839 1.389 1.00 0.00 C HETATM 8 O PCA A 1 -14.783 -0.186 0.722 1.00 0.00 O HETATM 0 H2 PCA A 1 -17.292 0.699 3.502 1.00 0.00 H new HETATM 0 HA PCA A 1 -15.481 2.171 2.694 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -14.052 -0.269 3.559 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -14.387 1.164 4.511 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -15.630 -1.331 4.770 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -16.136 0.167 5.525 1.00 0.00 H new ATOM 15 N TRP A 2 -13.730 1.791 1.081 1.00 0.00 N ATOM 16 CA TRP A 2 -12.856 1.703 -0.088 1.00 0.00 C ATOM 17 C TRP A 2 -11.458 2.198 0.270 1.00 0.00 C ATOM 18 O TRP A 2 -11.192 3.407 0.293 1.00 0.00 O ATOM 19 CB TRP A 2 -13.419 2.507 -1.271 1.00 0.00 C ATOM 20 CG TRP A 2 -14.765 2.036 -1.743 1.00 0.00 C ATOM 21 CD1 TRP A 2 -15.979 2.408 -1.242 1.00 0.00 C ATOM 22 CD2 TRP A 2 -15.038 1.105 -2.805 1.00 0.00 C ATOM 23 NE1 TRP A 2 -16.987 1.770 -1.919 1.00 0.00 N ATOM 24 CE2 TRP A 2 -16.436 0.967 -2.884 1.00 0.00 C ATOM 25 CE3 TRP A 2 -14.239 0.378 -3.696 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -17.053 0.132 -3.814 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -14.853 -0.449 -4.618 1.00 0.00 C ATOM 28 CH2 TRP A 2 -16.246 -0.565 -4.672 1.00 0.00 C ATOM 0 H TRP A 2 -13.598 2.638 1.634 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.801 0.658 -0.393 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.493 3.555 -0.982 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.715 2.454 -2.101 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -16.125 3.104 -0.430 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -17.985 1.876 -1.734 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -13.163 0.462 -3.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.128 0.038 -3.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.246 -1.016 -5.309 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -16.694 -1.218 -5.406 1.00 0.00 H new ATOM 39 N CYS A 3 -10.585 1.246 0.595 1.00 0.00 N ATOM 40 CA CYS A 3 -9.191 1.531 0.962 1.00 0.00 C ATOM 41 C CYS A 3 -8.299 0.314 0.712 1.00 0.00 C ATOM 42 O CYS A 3 -8.790 -0.815 0.604 1.00 0.00 O ATOM 43 CB CYS A 3 -9.084 1.959 2.441 1.00 0.00 C ATOM 44 SG CYS A 3 -9.621 0.690 3.640 1.00 0.00 S ATOM 0 H CYS A 3 -10.820 0.254 0.613 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.849 2.353 0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.049 2.227 2.654 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.683 2.857 2.590 1.00 0.00 H new ATOM 49 N ALA A 4 -6.985 0.561 0.624 1.00 0.00 N ATOM 50 CA ALA A 4 -5.994 -0.494 0.403 1.00 0.00 C ATOM 51 C ALA A 4 -5.561 -1.112 1.736 1.00 0.00 C ATOM 52 O ALA A 4 -5.048 -0.411 2.613 1.00 0.00 O ATOM 53 CB ALA A 4 -4.797 0.070 -0.356 1.00 0.00 C ATOM 0 H ALA A 4 -6.583 1.495 0.704 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.443 -1.284 -0.199 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.063 -0.720 -0.517 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.128 0.460 -1.319 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.344 0.873 0.225 1.00 0.00 H new ATOM 59 N GLU A 5 -5.779 -2.423 1.877 1.00 0.00 N ATOM 60 CA GLU A 5 -5.437 -3.148 3.109 1.00 0.00 C ATOM 61 C GLU A 5 -3.991 -3.687 3.069 1.00 0.00 C ATOM 62 O GLU A 5 -3.149 -3.153 2.341 1.00 0.00 O ATOM 63 CB GLU A 5 -6.476 -4.271 3.368 1.00 0.00 C ATOM 64 CG GLU A 5 -6.518 -5.376 2.313 1.00 0.00 C ATOM 65 CD GLU A 5 -7.701 -6.308 2.490 1.00 0.00 C ATOM 66 OE1 GLU A 5 -8.772 -6.027 1.911 1.00 0.00 O ATOM 67 OE2 GLU A 5 -7.558 -7.319 3.210 1.00 0.00 O ATOM 0 H GLU A 5 -6.193 -3.008 1.151 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.478 -2.452 3.947 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.264 -4.724 4.337 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.466 -3.819 3.437 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.561 -4.925 1.322 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.595 -5.954 2.361 1.00 0.00 H new ATOM 74 N GLU A 6 -3.720 -4.743 3.856 1.00 0.00 N ATOM 75 CA GLU A 6 -2.388 -5.357 3.929 1.00 0.00 C ATOM 76 C GLU A 6 -2.154 -6.320 2.759 1.00 0.00 C ATOM 77 O GLU A 6 -2.817 -7.357 2.647 1.00 0.00 O ATOM 78 CB GLU A 6 -2.179 -6.073 5.287 1.00 0.00 C ATOM 79 CG GLU A 6 -3.278 -7.065 5.679 1.00 0.00 C ATOM 80 CD GLU A 6 -3.012 -7.731 7.014 1.00 0.00 C ATOM 81 OE1 GLU A 6 -3.451 -7.187 8.048 1.00 0.00 O ATOM 82 OE2 GLU A 6 -2.363 -8.800 7.025 1.00 0.00 O ATOM 0 H GLU A 6 -4.415 -5.190 4.454 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.651 -4.558 3.853 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.227 -6.604 5.257 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.098 -5.318 6.069 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.235 -6.544 5.721 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.365 -7.829 4.907 1.00 0.00 H new ATOM 89 N GLY A 7 -1.209 -5.949 1.893 1.00 0.00 N ATOM 90 CA GLY A 7 -0.884 -6.760 0.727 1.00 0.00 C ATOM 91 C GLY A 7 -1.455 -6.184 -0.560 1.00 0.00 C ATOM 92 O GLY A 7 -1.380 -6.821 -1.616 1.00 0.00 O ATOM 0 H GLY A 7 -0.659 -5.094 1.980 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.199 -6.842 0.636 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.269 -7.769 0.872 1.00 0.00 H new ATOM 96 N GLU A 8 -2.025 -4.978 -0.464 1.00 0.00 N ATOM 97 CA GLU A 8 -2.617 -4.290 -1.611 1.00 0.00 C ATOM 98 C GLU A 8 -1.837 -3.016 -1.931 1.00 0.00 C ATOM 99 O GLU A 8 -1.128 -2.481 -1.074 1.00 0.00 O ATOM 100 CB GLU A 8 -4.091 -3.957 -1.337 1.00 0.00 C ATOM 101 CG GLU A 8 -5.029 -5.158 -1.416 1.00 0.00 C ATOM 102 CD GLU A 8 -5.370 -5.553 -2.842 1.00 0.00 C ATOM 103 OE1 GLU A 8 -4.635 -6.382 -3.420 1.00 0.00 O ATOM 104 OE2 GLU A 8 -6.370 -5.033 -3.380 1.00 0.00 O ATOM 0 H GLU A 8 -2.088 -4.455 0.409 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.566 -4.955 -2.473 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.173 -3.511 -0.346 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.421 -3.205 -2.053 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.567 -6.006 -0.911 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.949 -4.929 -0.879 1.00 0.00 H new ATOM 111 N SER A 9 -1.987 -2.530 -3.170 1.00 0.00 N ATOM 112 CA SER A 9 -1.295 -1.323 -3.629 1.00 0.00 C ATOM 113 C SER A 9 -1.992 -0.051 -3.150 1.00 0.00 C ATOM 114 O SER A 9 -3.211 0.089 -3.287 1.00 0.00 O ATOM 115 CB SER A 9 -1.203 -1.325 -5.155 1.00 0.00 C ATOM 116 OG SER A 9 -2.487 -1.427 -5.750 1.00 0.00 O ATOM 0 H SER A 9 -2.586 -2.959 -3.875 1.00 0.00 H new ATOM 0 HA SER A 9 -0.293 -1.332 -3.201 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.715 -0.411 -5.493 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.581 -2.158 -5.483 1.00 0.00 H new ATOM 0 HG SER A 9 -2.416 -1.257 -6.712 1.00 0.00 H new ATOM 122 N CYS A 10 -1.200 0.868 -2.589 1.00 0.00 N ATOM 123 CA CYS A 10 -1.721 2.139 -2.086 1.00 0.00 C ATOM 124 C CYS A 10 -1.441 3.281 -3.078 1.00 0.00 C ATOM 125 O CYS A 10 -1.323 4.451 -2.691 1.00 0.00 O ATOM 126 CB CYS A 10 -1.124 2.446 -0.704 1.00 0.00 C ATOM 127 SG CYS A 10 0.674 2.743 -0.698 1.00 0.00 S ATOM 0 H CYS A 10 -0.193 0.753 -2.472 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.803 2.053 -1.982 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.624 3.323 -0.294 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.343 1.613 -0.036 1.00 0.00 H new ATOM 132 N GLU A 11 -1.364 2.922 -4.367 1.00 0.00 N ATOM 133 CA GLU A 11 -1.104 3.889 -5.445 1.00 0.00 C ATOM 134 C GLU A 11 -2.393 4.598 -5.895 1.00 0.00 C ATOM 135 O GLU A 11 -2.337 5.593 -6.626 1.00 0.00 O ATOM 136 CB GLU A 11 -0.421 3.184 -6.639 1.00 0.00 C ATOM 137 CG GLU A 11 -1.262 2.105 -7.332 1.00 0.00 C ATOM 138 CD GLU A 11 -1.979 2.625 -8.563 1.00 0.00 C ATOM 139 OE1 GLU A 11 -1.393 2.555 -9.664 1.00 0.00 O ATOM 140 OE2 GLU A 11 -3.124 3.103 -8.425 1.00 0.00 O ATOM 0 H GLU A 11 -1.479 1.962 -4.691 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.432 4.654 -5.055 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.148 3.938 -7.377 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.506 2.730 -6.289 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.617 1.274 -7.616 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.995 1.713 -6.627 1.00 0.00 H new ATOM 147 N VAL A 12 -3.538 4.075 -5.446 1.00 0.00 N ATOM 148 CA VAL A 12 -4.843 4.630 -5.792 1.00 0.00 C ATOM 149 C VAL A 12 -5.605 5.033 -4.515 1.00 0.00 C ATOM 150 O VAL A 12 -6.250 6.085 -4.477 1.00 0.00 O ATOM 151 CB VAL A 12 -5.665 3.628 -6.681 1.00 0.00 C ATOM 152 CG1 VAL A 12 -5.992 2.316 -5.958 1.00 0.00 C ATOM 153 CG2 VAL A 12 -6.935 4.274 -7.230 1.00 0.00 C ATOM 0 H VAL A 12 -3.583 3.259 -4.836 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.696 5.531 -6.388 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.018 3.374 -7.521 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.560 1.666 -6.623 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.066 1.819 -5.669 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.583 2.529 -5.067 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.477 3.551 -7.840 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.566 4.596 -6.402 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.670 5.137 -7.841 1.00 0.00 H new ATOM 163 N TYR A 13 -5.515 4.182 -3.486 1.00 0.00 N ATOM 164 CA TYR A 13 -6.170 4.425 -2.212 1.00 0.00 C ATOM 165 C TYR A 13 -5.193 4.248 -1.040 1.00 0.00 C ATOM 166 O TYR A 13 -4.221 3.499 -1.154 1.00 0.00 O ATOM 167 CB TYR A 13 -7.346 3.469 -2.043 1.00 0.00 C ATOM 168 CG TYR A 13 -8.637 3.950 -2.668 1.00 0.00 C ATOM 169 CD1 TYR A 13 -8.887 3.782 -4.026 1.00 0.00 C ATOM 170 CD2 TYR A 13 -9.615 4.563 -1.895 1.00 0.00 C ATOM 171 CE1 TYR A 13 -10.068 4.216 -4.593 1.00 0.00 C ATOM 172 CE2 TYR A 13 -10.799 4.998 -2.454 1.00 0.00 C ATOM 173 CZ TYR A 13 -11.022 4.823 -3.804 1.00 0.00 C ATOM 174 OH TYR A 13 -12.202 5.254 -4.365 1.00 0.00 O ATOM 0 H TYR A 13 -4.986 3.311 -3.521 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.527 5.455 -2.209 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.082 2.506 -2.480 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.512 3.301 -0.979 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.144 3.304 -4.647 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.445 4.702 -0.837 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.244 4.081 -5.650 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.548 5.473 -1.838 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.765 5.658 -3.672 1.00 0.00 H new ATOM 184 N PRO A 14 -5.447 4.937 0.111 1.00 0.00 N ATOM 185 CA PRO A 14 -4.595 4.841 1.319 1.00 0.00 C ATOM 186 C PRO A 14 -4.727 3.478 2.021 1.00 0.00 C ATOM 187 O PRO A 14 -5.404 2.584 1.508 1.00 0.00 O ATOM 188 CB PRO A 14 -5.136 5.973 2.212 1.00 0.00 C ATOM 189 CG PRO A 14 -6.549 6.174 1.782 1.00 0.00 C ATOM 190 CD PRO A 14 -6.576 5.877 0.312 1.00 0.00 C ATOM 0 HA PRO A 14 -3.534 4.931 1.088 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.081 5.702 3.266 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.553 6.886 2.086 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.221 5.511 2.327 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.877 7.194 1.981 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.524 5.430 0.013 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.450 6.783 -0.280 1.00 0.00 H new ATOM 198 N CYS A 15 -4.079 3.324 3.189 1.00 0.00 N ATOM 199 CA CYS A 15 -4.150 2.076 3.954 1.00 0.00 C ATOM 200 C CYS A 15 -5.461 2.008 4.758 1.00 0.00 C ATOM 201 O CYS A 15 -6.233 2.973 4.763 1.00 0.00 O ATOM 202 CB CYS A 15 -2.933 1.932 4.873 1.00 0.00 C ATOM 203 SG CYS A 15 -1.324 2.077 4.020 1.00 0.00 S ATOM 0 H CYS A 15 -3.503 4.048 3.619 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.140 1.242 3.252 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.988 2.693 5.651 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.981 0.963 5.371 1.00 0.00 H new ATOM 208 N CYS A 16 -5.706 0.876 5.428 1.00 0.00 N ATOM 209 CA CYS A 16 -6.943 0.689 6.189 1.00 0.00 C ATOM 210 C CYS A 16 -6.702 0.552 7.696 1.00 0.00 C ATOM 211 O CYS A 16 -7.284 1.299 8.486 1.00 0.00 O ATOM 212 CB CYS A 16 -7.692 -0.536 5.657 1.00 0.00 C ATOM 213 SG CYS A 16 -7.991 -0.503 3.856 1.00 0.00 S ATOM 0 H CYS A 16 -5.067 0.081 5.458 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.547 1.586 6.052 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.122 -1.432 5.904 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.649 -0.615 6.172 1.00 0.00 H new ATOM 218 N ASP A 17 -5.844 -0.402 8.086 1.00 0.00 N ATOM 219 CA ASP A 17 -5.541 -0.653 9.504 1.00 0.00 C ATOM 220 C ASP A 17 -4.407 0.252 10.028 1.00 0.00 C ATOM 221 O ASP A 17 -3.867 0.018 11.116 1.00 0.00 O ATOM 222 CB ASP A 17 -5.179 -2.136 9.691 1.00 0.00 C ATOM 223 CG ASP A 17 -5.454 -2.637 11.099 1.00 0.00 C ATOM 224 OD1 ASP A 17 -6.582 -3.111 11.351 1.00 0.00 O ATOM 225 OD2 ASP A 17 -4.541 -2.555 11.947 1.00 0.00 O ATOM 0 H ASP A 17 -5.347 -1.014 7.439 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.430 -0.412 10.088 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -5.746 -2.736 8.980 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.124 -2.280 9.459 1.00 0.00 H new ATOM 230 N GLY A 18 -4.071 1.295 9.255 1.00 0.00 N ATOM 231 CA GLY A 18 -3.005 2.216 9.640 1.00 0.00 C ATOM 232 C GLY A 18 -1.636 1.746 9.177 1.00 0.00 C ATOM 233 O GLY A 18 -0.636 1.941 9.874 1.00 0.00 O ATOM 0 H GLY A 18 -4.521 1.516 8.367 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.210 3.200 9.219 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.000 2.328 10.724 1.00 0.00 H new ATOM 237 N LEU A 19 -1.608 1.125 7.992 1.00 0.00 N ATOM 238 CA LEU A 19 -0.379 0.595 7.393 1.00 0.00 C ATOM 239 C LEU A 19 0.442 1.700 6.718 1.00 0.00 C ATOM 240 O LEU A 19 -0.050 2.813 6.510 1.00 0.00 O ATOM 241 CB LEU A 19 -0.737 -0.492 6.366 1.00 0.00 C ATOM 242 CG LEU A 19 -1.634 -1.630 6.885 1.00 0.00 C ATOM 243 CD1 LEU A 19 -2.629 -2.068 5.818 1.00 0.00 C ATOM 244 CD2 LEU A 19 -0.795 -2.814 7.334 1.00 0.00 C ATOM 0 H LEU A 19 -2.440 0.976 7.421 1.00 0.00 H new ATOM 0 HA LEU A 19 0.230 0.168 8.189 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.236 -0.018 5.521 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.188 -0.927 5.987 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.191 -1.252 7.742 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.251 -2.873 6.209 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.260 -1.224 5.541 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.089 -2.421 4.940 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.449 -3.607 7.697 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.209 -3.184 6.493 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.124 -2.502 8.135 1.00 0.00 H new ATOM 256 N ILE A 20 1.693 1.371 6.393 1.00 0.00 N ATOM 257 CA ILE A 20 2.609 2.308 5.743 1.00 0.00 C ATOM 258 C ILE A 20 2.834 1.902 4.286 1.00 0.00 C ATOM 259 O ILE A 20 2.886 0.713 3.965 1.00 0.00 O ATOM 260 CB ILE A 20 3.981 2.379 6.489 1.00 0.00 C ATOM 261 CG1 ILE A 20 3.787 2.863 7.934 1.00 0.00 C ATOM 262 CG2 ILE A 20 4.974 3.293 5.758 1.00 0.00 C ATOM 263 CD1 ILE A 20 4.632 2.119 8.951 1.00 0.00 C ATOM 0 H ILE A 20 2.098 0.452 6.572 1.00 0.00 H new ATOM 0 HA ILE A 20 2.151 3.297 5.779 1.00 0.00 H new ATOM 0 HB ILE A 20 4.397 1.371 6.504 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.025 3.925 7.986 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.736 2.759 8.204 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.916 3.318 6.305 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.148 2.910 4.752 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.563 4.301 5.696 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.439 2.518 9.947 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.378 1.059 8.930 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.687 2.244 8.709 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 1.994 1.00 0.00 C ATOM 277 C CYS A 21 4.710 2.434 1.750 1.00 0.00 C ATOM 278 O CYS A 21 5.534 3.358 1.793 1.00 0.00 O ATOM 279 CB CYS A 21 2.750 3.901 1.189 1.00 0.00 C ATOM 280 SG CYS A 21 0.951 3.954 0.910 1.00 0.00 S ATOM 0 H CYS A 21 2.920 3.893 3.682 1.00 0.00 H new ATOM 0 HA CYS A 21 2.666 1.813 1.668 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.053 4.810 1.709 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.256 3.902 0.224 1.00 0.00 H new ATOM 285 N TYR A 22 5.041 1.161 1.518 1.00 0.00 N ATOM 286 CA TYR A 22 6.414 0.741 1.276 1.00 0.00 C ATOM 287 C TYR A 22 6.833 1.002 -0.173 1.00 0.00 C ATOM 288 O TYR A 22 6.034 0.790 -1.086 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 3.068 1.00 0.00 C ATOM 291 CD1 TYR A 22 8.067 -1.036 3.604 1.00 0.00 C ATOM 292 CD2 TYR A 22 5.715 -1.258 3.917 1.00 0.00 C ATOM 293 CE1 TYR A 22 8.276 -1.285 4.945 1.00 0.00 C ATOM 294 CE2 TYR A 22 5.914 -1.508 5.262 1.00 0.00 C ATOM 295 CZ TYR A 22 7.195 -1.521 5.771 1.00 0.00 C ATOM 296 OH TYR A 22 7.399 -1.770 7.109 1.00 0.00 O ATOM 0 H TYR A 22 4.364 0.399 1.494 1.00 0.00 H new ATOM 0 HA TYR A 22 7.062 1.328 1.927 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 -0.852 2.960 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.710 -1.249 3.521 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.279 -1.295 5.346 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.070 -1.692 5.911 1.00 0.00 H new ATOM 0 HH TYR A 22 6.551 -1.677 7.592 1.00 0.00 H new ATOM 306 N PRO A 23 8.096 1.464 -0.402 1.00 0.00 N ATOM 307 CA PRO A 23 8.616 1.745 -1.756 1.00 0.00 C ATOM 308 C PRO A 23 8.845 0.456 -2.568 1.00 0.00 C ATOM 309 O PRO A 23 9.978 0.103 -2.920 1.00 0.00 O ATOM 310 CB PRO A 23 9.935 2.487 -1.477 1.00 0.00 C ATOM 311 CG PRO A 23 10.369 2.027 -0.126 1.00 0.00 C ATOM 312 CD PRO A 23 9.106 1.750 0.645 1.00 0.00 C ATOM 0 HA PRO A 23 7.921 2.324 -2.363 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.685 2.252 -2.232 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.790 3.567 -1.497 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.986 1.131 -0.199 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.970 2.789 0.371 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.230 0.904 1.321 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.816 2.606 1.255 1.00 0.00 H new ATOM 320 N THR A 24 7.738 -0.233 -2.854 1.00 0.00 N ATOM 321 CA THR A 24 7.763 -1.492 -3.595 1.00 0.00 C ATOM 322 C THR A 24 7.512 -1.254 -5.081 1.00 0.00 C ATOM 323 O THR A 24 6.847 -0.283 -5.454 1.00 0.00 O ATOM 324 CB THR A 24 6.715 -2.492 -3.044 1.00 0.00 C ATOM 325 OG1 THR A 24 5.386 -2.015 -3.290 1.00 0.00 O ATOM 326 CG2 THR A 24 6.894 -2.707 -1.545 1.00 0.00 C ATOM 0 H THR A 24 6.803 0.067 -2.579 1.00 0.00 H new ATOM 0 HA THR A 24 8.756 -1.923 -3.466 1.00 0.00 H new ATOM 0 HB THR A 24 6.866 -3.440 -3.560 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.171 -2.120 -4.240 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.145 -3.413 -1.187 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.890 -3.105 -1.351 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.775 -1.757 -1.024 1.00 0.00 H new ATOM 334 N PHE A 25 8.043 -2.145 -5.915 1.00 0.00 N ATOM 335 CA PHE A 25 7.884 -2.031 -7.358 1.00 0.00 C ATOM 336 C PHE A 25 6.904 -3.073 -7.902 1.00 0.00 C ATOM 337 O PHE A 25 6.860 -4.201 -7.405 1.00 0.00 O ATOM 338 CB PHE A 25 9.238 -2.157 -8.057 1.00 0.00 C ATOM 339 CG PHE A 25 9.844 -0.833 -8.445 1.00 0.00 C ATOM 340 CD1 PHE A 25 10.464 -0.028 -7.499 1.00 0.00 C ATOM 341 CD2 PHE A 25 9.794 -0.398 -9.761 1.00 0.00 C ATOM 342 CE1 PHE A 25 11.019 1.186 -7.860 1.00 0.00 C ATOM 343 CE2 PHE A 25 10.345 0.815 -10.125 1.00 0.00 C ATOM 344 CZ PHE A 25 10.960 1.607 -9.175 1.00 0.00 C ATOM 0 H PHE A 25 8.587 -2.953 -5.614 1.00 0.00 H new ATOM 0 HA PHE A 25 7.469 -1.045 -7.567 1.00 0.00 H new ATOM 0 HB2 PHE A 25 9.929 -2.684 -7.399 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.120 -2.769 -8.951 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.513 -0.353 -6.470 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.319 -1.015 -10.510 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.498 1.804 -7.115 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.295 1.144 -11.152 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.394 2.554 -9.460 1.00 0.00 H new ATOM 354 N PRO A 26 6.096 -2.703 -8.942 1.00 0.00 N ATOM 355 CA PRO A 26 6.116 -1.362 -9.568 1.00 0.00 C ATOM 356 C PRO A 26 5.391 -0.297 -8.735 1.00 0.00 C ATOM 357 O PRO A 26 5.773 0.876 -8.754 1.00 0.00 O ATOM 358 CB PRO A 26 5.388 -1.566 -10.904 1.00 0.00 C ATOM 359 CG PRO A 26 5.051 -3.023 -10.992 1.00 0.00 C ATOM 360 CD PRO A 26 5.099 -3.566 -9.590 1.00 0.00 C ATOM 0 HA PRO A 26 7.137 -0.995 -9.670 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.486 -0.956 -10.950 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.020 -1.264 -11.739 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.062 -3.165 -11.428 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.760 -3.546 -11.633 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.128 -3.503 -9.098 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.398 -4.614 -9.572 1.00 0.00 H new ATOM 368 N GLU A 27 4.348 -0.722 -8.015 1.00 0.00 N ATOM 369 CA GLU A 27 3.557 0.181 -7.174 1.00 0.00 C ATOM 370 C GLU A 27 3.714 -0.171 -5.681 1.00 0.00 C ATOM 371 O GLU A 27 3.827 -1.352 -5.345 1.00 0.00 O ATOM 372 CB GLU A 27 2.069 0.168 -7.593 1.00 0.00 C ATOM 373 CG GLU A 27 1.459 -1.221 -7.795 1.00 0.00 C ATOM 374 CD GLU A 27 0.216 -1.192 -8.662 1.00 0.00 C ATOM 375 OE1 GLU A 27 -0.863 -0.835 -8.143 1.00 0.00 O ATOM 376 OE2 GLU A 27 0.321 -1.525 -9.860 1.00 0.00 O ATOM 0 H GLU A 27 4.031 -1.691 -7.998 1.00 0.00 H new ATOM 0 HA GLU A 27 3.938 1.192 -7.320 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.490 0.694 -6.834 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.965 0.731 -8.520 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.201 -1.876 -8.252 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.210 -1.649 -6.824 1.00 0.00 H new ATOM 383 N PRO A 28 3.721 0.848 -4.760 1.00 0.00 N ATOM 384 CA PRO A 28 3.878 0.619 -3.301 1.00 0.00 C ATOM 385 C PRO A 28 2.740 -0.198 -2.675 1.00 0.00 C ATOM 386 O PRO A 28 1.634 -0.256 -3.221 1.00 0.00 O ATOM 387 CB PRO A 28 3.902 2.036 -2.708 1.00 0.00 C ATOM 388 CG PRO A 28 3.261 2.907 -3.731 1.00 0.00 C ATOM 389 CD PRO A 28 3.592 2.296 -5.062 1.00 0.00 C ATOM 0 HA PRO A 28 4.774 0.033 -3.098 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.359 2.075 -1.764 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.923 2.358 -2.503 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.182 2.955 -3.581 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.638 3.928 -3.666 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.808 2.484 -5.795 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.516 2.704 -5.472 1.00 0.00 H new ATOM 397 N ILE A 29 3.038 -0.821 -1.530 1.00 0.00 N ATOM 398 CA ILE A 29 2.063 -1.644 -0.803 1.00 0.00 C ATOM 399 C ILE A 29 1.899 -1.116 0.627 1.00 0.00 C ATOM 400 O ILE A 29 2.809 -0.486 1.174 1.00 0.00 O ATOM 401 CB ILE A 29 2.491 -3.156 -0.766 1.00 0.00 C ATOM 402 CG1 ILE A 29 3.018 -3.655 -2.143 1.00 0.00 C ATOM 403 CG2 ILE A 29 1.353 -4.060 -0.271 1.00 0.00 C ATOM 404 CD1 ILE A 29 2.066 -3.482 -3.329 1.00 0.00 C ATOM 0 H ILE A 29 3.954 -0.771 -1.083 1.00 0.00 H new ATOM 0 HA ILE A 29 1.112 -1.579 -1.332 1.00 0.00 H new ATOM 0 HB ILE A 29 3.313 -3.220 -0.053 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.945 -3.128 -2.367 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.266 -4.713 -2.053 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.690 -5.097 -0.260 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.064 -3.762 0.737 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.496 -3.964 -0.938 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.539 -3.864 -4.234 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.145 -4.034 -3.140 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.835 -2.425 -3.459 1.00 0.00 H new ATOM 416 N CYS A 30 0.729 -1.384 1.217 1.00 0.00 N ATOM 417 CA CYS A 30 0.420 -0.953 2.579 1.00 0.00 C ATOM 418 C CYS A 30 0.835 -2.022 3.598 1.00 0.00 C ATOM 419 O CYS A 30 0.347 -3.157 3.552 1.00 0.00 O ATOM 420 CB CYS A 30 -1.079 -0.659 2.703 1.00 0.00 C ATOM 421 SG CYS A 30 -1.558 1.049 2.280 1.00 0.00 S ATOM 0 H CYS A 30 -0.024 -1.903 0.765 1.00 0.00 H new ATOM 0 HA CYS A 30 0.984 -0.044 2.791 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.625 -1.346 2.056 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.393 -0.867 3.726 1.00 0.00 H new ATOM 426 N GLY A 31 1.744 -1.647 4.504 1.00 0.00 N ATOM 427 CA GLY A 31 2.224 -2.570 5.526 1.00 0.00 C ATOM 428 C GLY A 31 2.752 -1.865 6.763 1.00 0.00 C ATOM 429 O GLY A 31 3.360 -0.796 6.660 1.00 0.00 O ATOM 0 H GLY A 31 2.157 -0.716 4.547 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.412 -3.238 5.814 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.014 -3.192 5.104 1.00 0.00 H new ATOM 433 N VAL A 32 2.519 -2.476 7.933 1.00 0.00 N ATOM 434 CA VAL A 32 2.976 -1.922 9.217 1.00 0.00 C ATOM 435 C VAL A 32 4.374 -2.440 9.578 1.00 0.00 C ATOM 436 O VAL A 32 5.321 -1.624 9.583 1.00 0.00 O ATOM 437 CB VAL A 32 1.992 -2.220 10.395 1.00 0.00 C ATOM 438 CG1 VAL A 32 0.855 -1.209 10.425 1.00 0.00 C ATOM 439 CG2 VAL A 32 1.422 -3.639 10.332 1.00 0.00 C ATOM 440 OXT VAL A 32 4.509 -3.654 9.843 1.00 0.00 O ATOM 0 H VAL A 32 2.014 -3.358 8.017 1.00 0.00 H new ATOM 0 HA VAL A 32 3.010 -0.841 9.078 1.00 0.00 H new ATOM 0 HB VAL A 32 2.573 -2.134 11.313 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.185 -1.439 11.254 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.263 -0.207 10.556 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.301 -1.256 9.487 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.745 -3.797 11.171 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.878 -3.771 9.397 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.237 -4.361 10.383 1.00 0.00 H new TER 450 VAL A 32