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 170:sc= 0.232 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 74:sc= -3.03! USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -16.799 0.570 2.686 1.00 0.00 N HETATM 2 CA PCA A 1 -15.450 1.164 2.695 1.00 0.00 C HETATM 3 CB PCA A 1 -14.832 0.527 3.913 1.00 0.00 C HETATM 4 CG PCA A 1 -15.913 -0.179 4.646 1.00 0.00 C HETATM 5 CD PCA A 1 -17.147 -0.161 3.768 1.00 0.00 C HETATM 6 OE PCA A 1 -18.287 -0.412 4.160 1.00 0.00 O HETATM 7 C PCA A 1 -14.632 0.893 1.436 1.00 0.00 C HETATM 8 O PCA A 1 -14.804 -0.145 0.790 1.00 0.00 O HETATM 0 H2 PCA A 1 -17.286 0.801 3.575 1.00 0.00 H new HETATM 0 HA PCA A 1 -15.484 2.253 2.720 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -14.046 -0.171 3.623 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -14.369 1.283 4.548 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -15.618 -1.204 4.871 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -16.113 0.311 5.599 1.00 0.00 H new ATOM 15 N TRP A 2 -13.741 1.835 1.102 1.00 0.00 N ATOM 16 CA TRP A 2 -12.877 1.721 -0.072 1.00 0.00 C ATOM 17 C TRP A 2 -11.474 2.219 0.265 1.00 0.00 C ATOM 18 O TRP A 2 -11.205 3.426 0.265 1.00 0.00 O ATOM 19 CB TRP A 2 -13.448 2.503 -1.266 1.00 0.00 C ATOM 20 CG TRP A 2 -14.799 2.027 -1.716 1.00 0.00 C ATOM 21 CD1 TRP A 2 -16.006 2.417 -1.215 1.00 0.00 C ATOM 22 CD2 TRP A 2 -15.083 1.073 -2.753 1.00 0.00 C ATOM 23 NE1 TRP A 2 -17.023 1.767 -1.869 1.00 0.00 N ATOM 24 CE2 TRP A 2 -16.484 0.938 -2.818 1.00 0.00 C ATOM 25 CE3 TRP A 2 -14.295 0.319 -3.633 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -17.110 0.085 -3.724 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -14.918 -0.526 -4.531 1.00 0.00 C ATOM 28 CH2 TRP A 2 -16.314 -0.637 -4.570 1.00 0.00 C ATOM 0 H TRP A 2 -13.602 2.692 1.637 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.827 0.670 -0.356 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.516 3.557 -0.998 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.752 2.431 -2.101 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -16.142 3.134 -0.419 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -18.019 1.882 -1.679 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -13.218 0.397 -3.610 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.186 -0.003 -3.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.319 -1.110 -5.214 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -16.771 -1.307 -5.283 1.00 0.00 H new ATOM 39 N CYS A 3 -10.601 1.269 0.600 1.00 0.00 N ATOM 40 CA CYS A 3 -9.204 1.555 0.952 1.00 0.00 C ATOM 41 C CYS A 3 -8.319 0.330 0.714 1.00 0.00 C ATOM 42 O CYS A 3 -8.816 -0.796 0.614 1.00 0.00 O ATOM 43 CB CYS A 3 -9.086 2.006 2.423 1.00 0.00 C ATOM 44 SG CYS A 3 -9.623 0.760 3.644 1.00 0.00 S ATOM 0 H CYS A 3 -10.839 0.278 0.636 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.862 2.366 0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.048 2.271 2.626 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.679 2.910 2.561 1.00 0.00 H new ATOM 49 N ALA A 4 -7.002 0.565 0.627 1.00 0.00 N ATOM 50 CA ALA A 4 -6.018 -0.498 0.415 1.00 0.00 C ATOM 51 C ALA A 4 -5.612 -1.134 1.749 1.00 0.00 C ATOM 52 O ALA A 4 -5.130 -0.441 2.652 1.00 0.00 O ATOM 53 CB ALA A 4 -4.801 0.058 -0.318 1.00 0.00 C ATOM 0 H ALA A 4 -6.593 1.496 0.702 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.468 -1.276 -0.201 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.073 -0.739 -0.472 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.110 0.459 -1.283 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.349 0.852 0.277 1.00 0.00 H new ATOM 59 N GLU A 5 -5.818 -2.452 1.861 1.00 0.00 N ATOM 60 CA GLU A 5 -5.500 -3.196 3.089 1.00 0.00 C ATOM 61 C GLU A 5 -4.039 -3.696 3.085 1.00 0.00 C ATOM 62 O GLU A 5 -3.187 -3.118 2.401 1.00 0.00 O ATOM 63 CB GLU A 5 -6.515 -4.350 3.290 1.00 0.00 C ATOM 64 CG GLU A 5 -6.500 -5.431 2.210 1.00 0.00 C ATOM 65 CD GLU A 5 -7.652 -6.407 2.343 1.00 0.00 C ATOM 66 OE1 GLU A 5 -7.486 -7.429 3.044 1.00 0.00 O ATOM 67 OE2 GLU A 5 -8.719 -6.151 1.746 1.00 0.00 O ATOM 0 H GLU A 5 -6.205 -3.028 1.114 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.590 -2.520 3.940 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.319 -4.820 4.254 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.517 -3.925 3.341 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.541 -4.959 1.228 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.558 -5.978 2.262 1.00 0.00 H new ATOM 74 N GLU A 6 -3.763 -4.768 3.850 1.00 0.00 N ATOM 75 CA GLU A 6 -2.412 -5.341 3.954 1.00 0.00 C ATOM 76 C GLU A 6 -2.139 -6.285 2.783 1.00 0.00 C ATOM 77 O GLU A 6 -2.806 -7.317 2.631 1.00 0.00 O ATOM 78 CB GLU A 6 -2.204 -6.096 5.288 1.00 0.00 C ATOM 79 CG GLU A 6 -3.087 -5.637 6.445 1.00 0.00 C ATOM 80 CD GLU A 6 -2.981 -6.544 7.655 1.00 0.00 C ATOM 81 OE1 GLU A 6 -2.113 -6.286 8.515 1.00 0.00 O ATOM 82 OE2 GLU A 6 -3.766 -7.512 7.742 1.00 0.00 O ATOM 0 H GLU A 6 -4.464 -5.256 4.408 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.709 -4.509 3.924 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.382 -7.158 5.117 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -1.161 -5.992 5.586 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.807 -4.623 6.730 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -4.125 -5.600 6.113 1.00 0.00 H new ATOM 89 N GLY A 7 -1.163 -5.908 1.959 1.00 0.00 N ATOM 90 CA GLY A 7 -0.799 -6.705 0.794 1.00 0.00 C ATOM 91 C GLY A 7 -1.363 -6.141 -0.503 1.00 0.00 C ATOM 92 O GLY A 7 -1.243 -6.770 -1.557 1.00 0.00 O ATOM 0 H GLY A 7 -0.613 -5.058 2.078 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.287 -6.758 0.720 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.160 -7.725 0.929 1.00 0.00 H new ATOM 96 N GLU A 8 -1.975 -4.954 -0.414 1.00 0.00 N ATOM 97 CA GLU A 8 -2.563 -4.284 -1.574 1.00 0.00 C ATOM 98 C GLU A 8 -1.798 -3.001 -1.897 1.00 0.00 C ATOM 99 O GLU A 8 -1.099 -2.455 -1.039 1.00 0.00 O ATOM 100 CB GLU A 8 -4.046 -3.970 -1.321 1.00 0.00 C ATOM 101 CG GLU A 8 -4.970 -5.178 -1.451 1.00 0.00 C ATOM 102 CD GLU A 8 -5.260 -5.553 -2.895 1.00 0.00 C ATOM 103 OE1 GLU A 8 -6.246 -5.031 -3.457 1.00 0.00 O ATOM 104 OE2 GLU A 8 -4.499 -6.366 -3.460 1.00 0.00 O ATOM 0 H GLU A 8 -2.075 -4.436 0.459 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.491 -4.956 -2.429 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.152 -3.551 -0.320 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.369 -3.202 -2.024 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.518 -6.030 -0.944 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.910 -4.966 -0.941 1.00 0.00 H new ATOM 111 N SER A 9 -1.952 -2.522 -3.137 1.00 0.00 N ATOM 112 CA SER A 9 -1.271 -1.310 -3.600 1.00 0.00 C ATOM 113 C SER A 9 -1.976 -0.040 -3.124 1.00 0.00 C ATOM 114 O SER A 9 -3.199 0.085 -3.250 1.00 0.00 O ATOM 115 CB SER A 9 -1.181 -1.316 -5.126 1.00 0.00 C ATOM 116 OG SER A 9 -2.465 -1.422 -5.719 1.00 0.00 O ATOM 0 H SER A 9 -2.547 -2.960 -3.841 1.00 0.00 H new ATOM 0 HA SER A 9 -0.269 -1.310 -3.171 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.695 -0.402 -5.467 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.558 -2.149 -5.452 1.00 0.00 H new ATOM 0 HG SER A 9 -2.395 -1.257 -6.682 1.00 0.00 H new ATOM 122 N CYS A 10 -1.187 0.889 -2.580 1.00 0.00 N ATOM 123 CA CYS A 10 -1.712 2.161 -2.084 1.00 0.00 C ATOM 124 C CYS A 10 -1.439 3.297 -3.082 1.00 0.00 C ATOM 125 O CYS A 10 -1.314 4.470 -2.701 1.00 0.00 O ATOM 126 CB CYS A 10 -1.116 2.478 -0.703 1.00 0.00 C ATOM 127 SG CYS A 10 0.682 2.773 -0.700 1.00 0.00 S ATOM 0 H CYS A 10 -0.178 0.782 -2.472 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.793 2.072 -1.979 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.616 3.359 -0.300 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.336 1.650 -0.029 1.00 0.00 H new ATOM 132 N GLU A 11 -1.372 2.935 -4.372 1.00 0.00 N ATOM 133 CA GLU A 11 -1.119 3.895 -5.455 1.00 0.00 C ATOM 134 C GLU A 11 -2.411 4.599 -5.905 1.00 0.00 C ATOM 135 O GLU A 11 -2.360 5.605 -6.619 1.00 0.00 O ATOM 136 CB GLU A 11 -0.436 3.189 -6.647 1.00 0.00 C ATOM 137 CG GLU A 11 -1.274 2.097 -7.328 1.00 0.00 C ATOM 138 CD GLU A 11 -2.002 2.604 -8.558 1.00 0.00 C ATOM 139 OE1 GLU A 11 -1.424 2.531 -9.663 1.00 0.00 O ATOM 140 OE2 GLU A 11 -3.150 3.075 -8.415 1.00 0.00 O ATOM 0 H GLU A 11 -1.491 1.974 -4.692 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.449 4.663 -5.070 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.173 3.940 -7.392 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.497 2.745 -6.300 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.624 1.269 -7.610 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.000 1.704 -6.616 1.00 0.00 H new ATOM 147 N VAL A 12 -3.555 4.055 -5.476 1.00 0.00 N ATOM 148 CA VAL A 12 -4.863 4.601 -5.823 1.00 0.00 C ATOM 149 C VAL A 12 -5.623 5.007 -4.549 1.00 0.00 C ATOM 150 O VAL A 12 -6.276 6.055 -4.514 1.00 0.00 O ATOM 151 CB VAL A 12 -5.680 3.591 -6.706 1.00 0.00 C ATOM 152 CG1 VAL A 12 -5.997 2.279 -5.975 1.00 0.00 C ATOM 153 CG2 VAL A 12 -6.955 4.227 -7.254 1.00 0.00 C ATOM 0 H VAL A 12 -3.596 3.227 -4.881 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.722 5.499 -6.424 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.034 3.337 -7.547 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.563 1.622 -6.636 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.067 1.790 -5.686 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.587 2.492 -5.084 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.494 3.498 -7.860 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.587 4.548 -6.426 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.696 5.089 -7.868 1.00 0.00 H new ATOM 163 N TYR A 13 -5.526 4.162 -3.516 1.00 0.00 N ATOM 164 CA TYR A 13 -6.178 4.406 -2.242 1.00 0.00 C ATOM 165 C TYR A 13 -5.198 4.234 -1.072 1.00 0.00 C ATOM 166 O TYR A 13 -4.227 3.485 -1.185 1.00 0.00 O ATOM 167 CB TYR A 13 -7.351 3.448 -2.067 1.00 0.00 C ATOM 168 CG TYR A 13 -8.644 3.924 -2.693 1.00 0.00 C ATOM 169 CD1 TYR A 13 -8.898 3.740 -4.047 1.00 0.00 C ATOM 170 CD2 TYR A 13 -9.615 4.552 -1.924 1.00 0.00 C ATOM 171 CE1 TYR A 13 -10.081 4.169 -4.618 1.00 0.00 C ATOM 172 CE2 TYR A 13 -10.801 4.984 -2.486 1.00 0.00 C ATOM 173 CZ TYR A 13 -11.029 4.791 -3.832 1.00 0.00 C ATOM 174 OH TYR A 13 -12.209 5.219 -4.395 1.00 0.00 O ATOM 0 H TYR A 13 -4.992 3.293 -3.548 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.538 5.435 -2.241 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.085 2.484 -2.500 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.515 3.285 -1.002 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.157 3.253 -4.664 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.440 4.705 -0.869 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.262 4.018 -5.672 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.546 5.471 -1.874 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.768 5.635 -3.706 1.00 0.00 H new ATOM 184 N PRO A 14 -5.448 4.928 0.077 1.00 0.00 N ATOM 185 CA PRO A 14 -4.592 4.841 1.282 1.00 0.00 C ATOM 186 C PRO A 14 -4.725 3.483 1.997 1.00 0.00 C ATOM 187 O PRO A 14 -5.404 2.585 1.493 1.00 0.00 O ATOM 188 CB PRO A 14 -5.125 5.982 2.165 1.00 0.00 C ATOM 189 CG PRO A 14 -6.543 6.177 1.744 1.00 0.00 C ATOM 190 CD PRO A 14 -6.579 5.865 0.278 1.00 0.00 C ATOM 0 HA PRO A 14 -3.531 4.926 1.047 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.061 5.724 3.222 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.544 6.893 2.023 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.210 5.519 2.301 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.871 7.199 1.935 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.528 5.411 -0.009 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.461 6.766 -0.324 1.00 0.00 H new ATOM 198 N CYS A 15 -4.076 3.341 3.166 1.00 0.00 N ATOM 199 CA CYS A 15 -4.147 2.101 3.947 1.00 0.00 C ATOM 200 C CYS A 15 -5.459 2.045 4.749 1.00 0.00 C ATOM 201 O CYS A 15 -6.237 3.005 4.730 1.00 0.00 O ATOM 202 CB CYS A 15 -2.928 1.975 4.867 1.00 0.00 C ATOM 203 SG CYS A 15 -1.315 2.088 4.015 1.00 0.00 S ATOM 0 H CYS A 15 -3.499 4.069 3.587 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.137 1.254 3.260 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.979 2.757 5.625 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.981 1.020 5.390 1.00 0.00 H new ATOM 208 N CYS A 16 -5.700 0.931 5.452 1.00 0.00 N ATOM 209 CA CYS A 16 -6.939 0.760 6.215 1.00 0.00 C ATOM 210 C CYS A 16 -6.694 0.610 7.722 1.00 0.00 C ATOM 211 O CYS A 16 -7.249 1.374 8.517 1.00 0.00 O ATOM 212 CB CYS A 16 -7.711 -0.450 5.682 1.00 0.00 C ATOM 213 SG CYS A 16 -7.989 -0.423 3.880 1.00 0.00 S ATOM 0 H CYS A 16 -5.057 0.141 5.507 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.528 1.667 6.082 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.166 -1.358 5.941 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.676 -0.503 6.187 1.00 0.00 H new ATOM 218 N ASP A 17 -5.864 -0.372 8.106 1.00 0.00 N ATOM 219 CA ASP A 17 -5.565 -0.639 9.522 1.00 0.00 C ATOM 220 C ASP A 17 -4.414 0.233 10.056 1.00 0.00 C ATOM 221 O ASP A 17 -3.894 -0.011 11.152 1.00 0.00 O ATOM 222 CB ASP A 17 -5.232 -2.126 9.709 1.00 0.00 C ATOM 223 CG ASP A 17 -6.445 -3.024 9.547 1.00 0.00 C ATOM 224 OD1 ASP A 17 -7.128 -3.286 10.559 1.00 0.00 O ATOM 225 OD2 ASP A 17 -6.712 -3.461 8.408 1.00 0.00 O ATOM 0 H ASP A 17 -5.387 -0.995 7.455 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.454 -0.381 10.098 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.471 -2.417 8.985 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.804 -2.276 10.700 1.00 0.00 H new ATOM 230 N GLY A 18 -4.039 1.263 9.284 1.00 0.00 N ATOM 231 CA GLY A 18 -2.954 2.156 9.680 1.00 0.00 C ATOM 232 C GLY A 18 -1.599 1.670 9.194 1.00 0.00 C ATOM 233 O GLY A 18 -0.590 1.828 9.885 1.00 0.00 O ATOM 0 H GLY A 18 -4.471 1.493 8.389 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.144 3.153 9.282 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -2.937 2.244 10.766 1.00 0.00 H new ATOM 237 N LEU A 19 -1.594 1.080 7.991 1.00 0.00 N ATOM 238 CA LEU A 19 -0.381 0.543 7.367 1.00 0.00 C ATOM 239 C LEU A 19 0.451 1.651 6.714 1.00 0.00 C ATOM 240 O LEU A 19 -0.027 2.775 6.530 1.00 0.00 O ATOM 241 CB LEU A 19 -0.765 -0.504 6.311 1.00 0.00 C ATOM 242 CG LEU A 19 -1.688 -1.638 6.796 1.00 0.00 C ATOM 243 CD1 LEU A 19 -2.702 -2.008 5.723 1.00 0.00 C ATOM 244 CD2 LEU A 19 -0.875 -2.863 7.194 1.00 0.00 C ATOM 0 H LEU A 19 -2.433 0.962 7.424 1.00 0.00 H new ATOM 0 HA LEU A 19 0.224 0.081 8.147 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.254 0.007 5.481 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.149 -0.948 5.918 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.227 -1.278 7.672 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.342 -2.811 6.089 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.313 -1.137 5.484 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.178 -2.341 4.827 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.547 -3.651 7.533 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.306 -3.217 6.335 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.190 -2.599 7.999 1.00 0.00 H new ATOM 256 N ILE A 20 1.696 1.315 6.374 1.00 0.00 N ATOM 257 CA ILE A 20 2.620 2.254 5.740 1.00 0.00 C ATOM 258 C ILE A 20 2.849 1.861 4.280 1.00 0.00 C ATOM 259 O ILE A 20 2.914 0.675 3.950 1.00 0.00 O ATOM 260 CB ILE A 20 3.987 2.311 6.493 1.00 0.00 C ATOM 261 CG1 ILE A 20 3.787 2.781 7.943 1.00 0.00 C ATOM 262 CG2 ILE A 20 4.985 3.231 5.777 1.00 0.00 C ATOM 263 CD1 ILE A 20 4.622 2.022 8.955 1.00 0.00 C ATOM 0 H ILE A 20 2.091 0.387 6.530 1.00 0.00 H new ATOM 0 HA ILE A 20 2.168 3.245 5.785 1.00 0.00 H new ATOM 0 HB ILE A 20 4.399 1.302 6.499 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.031 3.841 8.008 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.734 2.679 8.206 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.925 3.247 6.328 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.162 2.860 4.768 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.577 4.241 5.726 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.426 2.411 9.954 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.363 0.964 8.920 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.679 2.144 8.719 1.00 0.00 H new ATOM 275 N CYS A 21 2.982 2.876 3.421 1.00 0.00 N ATOM 276 CA CYS A 21 3.231 2.670 1.996 1.00 0.00 C ATOM 277 C CYS A 21 4.717 2.411 1.753 1.00 0.00 C ATOM 278 O CYS A 21 5.545 3.331 1.798 1.00 0.00 O ATOM 279 CB CYS A 21 2.765 3.891 1.203 1.00 0.00 C ATOM 280 SG CYS A 21 0.966 3.959 0.925 1.00 0.00 S ATOM 0 H CYS A 21 2.920 3.857 3.694 1.00 0.00 H new ATOM 0 HA CYS A 21 2.669 1.799 1.660 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.074 4.793 1.731 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.271 3.898 0.238 1.00 0.00 H new ATOM 285 N TYR A 22 5.045 1.138 1.518 1.00 0.00 N ATOM 286 CA TYR A 22 6.418 0.715 1.274 1.00 0.00 C ATOM 287 C TYR A 22 6.839 0.981 -0.172 1.00 0.00 C ATOM 288 O TYR A 22 6.042 0.775 -1.086 1.00 0.00 O ATOM 289 CB TYR A 22 6.573 -0.768 1.593 1.00 0.00 C ATOM 290 CG TYR A 22 6.778 -1.051 3.063 1.00 0.00 C ATOM 291 CD1 TYR A 22 8.054 -1.066 3.608 1.00 0.00 C ATOM 292 CD2 TYR A 22 5.700 -1.297 3.902 1.00 0.00 C ATOM 293 CE1 TYR A 22 8.253 -1.319 4.951 1.00 0.00 C ATOM 294 CE2 TYR A 22 5.890 -1.551 5.247 1.00 0.00 C ATOM 295 CZ TYR A 22 7.167 -1.562 5.767 1.00 0.00 C ATOM 296 OH TYR A 22 7.360 -1.815 7.105 1.00 0.00 O ATOM 0 H TYR A 22 4.366 0.377 1.492 1.00 0.00 H new ATOM 0 HA TYR A 22 7.067 1.299 1.927 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.686 -1.300 1.249 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.420 -1.165 1.033 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.906 -0.877 2.971 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.698 -1.290 3.498 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.252 -1.327 5.360 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.042 -1.740 5.888 1.00 0.00 H new ATOM 0 HH TYR A 22 6.494 -1.964 7.538 1.00 0.00 H new ATOM 306 N PRO A 23 8.104 1.441 -0.398 1.00 0.00 N ATOM 307 CA PRO A 23 8.626 1.729 -1.750 1.00 0.00 C ATOM 308 C PRO A 23 8.851 0.443 -2.568 1.00 0.00 C ATOM 309 O PRO A 23 9.984 0.086 -2.919 1.00 0.00 O ATOM 310 CB PRO A 23 9.948 2.464 -1.467 1.00 0.00 C ATOM 311 CG PRO A 23 10.378 1.996 -0.117 1.00 0.00 C ATOM 312 CD PRO A 23 9.114 1.719 0.652 1.00 0.00 C ATOM 0 HA PRO A 23 7.933 2.316 -2.354 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.698 2.229 -2.222 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.808 3.545 -1.482 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.992 1.099 -0.193 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.981 2.753 0.384 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.235 0.869 1.324 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.826 2.572 1.266 1.00 0.00 H new ATOM 320 N THR A 24 7.742 -0.238 -2.859 1.00 0.00 N ATOM 321 CA THR A 24 7.762 -1.494 -3.607 1.00 0.00 C ATOM 322 C THR A 24 7.506 -1.249 -5.089 1.00 0.00 C ATOM 323 O THR A 24 6.836 -0.278 -5.456 1.00 0.00 O ATOM 324 CB THR A 24 6.710 -2.495 -3.057 1.00 0.00 C ATOM 325 OG1 THR A 24 5.384 -2.012 -3.296 1.00 0.00 O ATOM 326 CG2 THR A 24 6.895 -2.721 -1.561 1.00 0.00 C ATOM 0 H THR A 24 6.808 0.065 -2.584 1.00 0.00 H new ATOM 0 HA THR A 24 8.754 -1.927 -3.484 1.00 0.00 H new ATOM 0 HB THR A 24 6.855 -3.441 -3.579 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.165 -2.113 -4.246 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.144 -3.426 -1.204 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.890 -3.125 -1.374 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.783 -1.774 -1.033 1.00 0.00 H new ATOM 334 N PHE A 25 8.042 -2.132 -5.931 1.00 0.00 N ATOM 335 CA PHE A 25 7.880 -2.009 -7.373 1.00 0.00 C ATOM 336 C PHE A 25 6.899 -3.047 -7.922 1.00 0.00 C ATOM 337 O PHE A 25 6.856 -4.178 -7.431 1.00 0.00 O ATOM 338 CB PHE A 25 9.234 -2.131 -8.075 1.00 0.00 C ATOM 339 CG PHE A 25 9.841 -0.808 -8.456 1.00 0.00 C ATOM 340 CD1 PHE A 25 10.464 -0.009 -7.505 1.00 0.00 C ATOM 341 CD2 PHE A 25 9.787 -0.362 -9.767 1.00 0.00 C ATOM 342 CE1 PHE A 25 11.020 1.206 -7.859 1.00 0.00 C ATOM 343 CE2 PHE A 25 10.342 0.853 -10.125 1.00 0.00 C ATOM 344 CZ PHE A 25 10.959 1.637 -9.170 1.00 0.00 C ATOM 0 H PHE A 25 8.592 -2.939 -5.636 1.00 0.00 H new ATOM 0 HA PHE A 25 7.464 -1.022 -7.575 1.00 0.00 H new ATOM 0 HB2 PHE A 25 9.925 -2.663 -7.421 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.114 -2.737 -8.973 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.514 -0.341 -6.478 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.306 -0.971 -10.518 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.502 1.818 -7.111 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.293 1.188 -11.150 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.393 2.586 -9.448 1.00 0.00 H new ATOM 354 N PRO A 26 6.091 -2.669 -8.957 1.00 0.00 N ATOM 355 CA PRO A 26 6.111 -1.326 -9.576 1.00 0.00 C ATOM 356 C PRO A 26 5.385 -0.266 -8.737 1.00 0.00 C ATOM 357 O PRO A 26 5.769 0.908 -8.748 1.00 0.00 O ATOM 358 CB PRO A 26 5.381 -1.522 -10.913 1.00 0.00 C ATOM 359 CG PRO A 26 5.043 -2.979 -11.008 1.00 0.00 C ATOM 360 CD PRO A 26 5.092 -3.529 -9.610 1.00 0.00 C ATOM 0 HA PRO A 26 7.133 -0.960 -9.677 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.479 -0.912 -10.955 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.012 -1.216 -11.747 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.054 -3.119 -11.444 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.752 -3.499 -11.653 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.122 -3.468 -9.117 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.391 -4.577 -9.598 1.00 0.00 H new ATOM 368 N GLU A 27 4.341 -0.695 -8.018 1.00 0.00 N ATOM 369 CA GLU A 27 3.552 0.203 -7.172 1.00 0.00 C ATOM 370 C GLU A 27 3.713 -0.155 -5.681 1.00 0.00 C ATOM 371 O GLU A 27 3.826 -1.337 -5.349 1.00 0.00 O ATOM 372 CB GLU A 27 2.064 0.188 -7.586 1.00 0.00 C ATOM 373 CG GLU A 27 1.457 -1.203 -7.793 1.00 0.00 C ATOM 374 CD GLU A 27 0.208 -1.172 -8.653 1.00 0.00 C ATOM 375 OE1 GLU A 27 -0.874 -0.847 -8.121 1.00 0.00 O ATOM 376 OE2 GLU A 27 0.313 -1.473 -9.860 1.00 0.00 O ATOM 0 H GLU A 27 4.023 -1.664 -8.007 1.00 0.00 H new ATOM 0 HA GLU A 27 3.931 1.215 -7.316 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.486 0.709 -6.823 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.955 0.755 -8.510 1.00 0.00 H new ATOM 0 HG2 GLU A 27 2.198 -1.853 -8.258 1.00 0.00 H new ATOM 0 HG3 GLU A 27 1.215 -1.638 -6.823 1.00 0.00 H new ATOM 383 N PRO A 28 3.722 0.861 -4.755 1.00 0.00 N ATOM 384 CA PRO A 28 3.882 0.624 -3.298 1.00 0.00 C ATOM 385 C PRO A 28 2.744 -0.193 -2.674 1.00 0.00 C ATOM 386 O PRO A 28 1.638 -0.247 -3.219 1.00 0.00 O ATOM 387 CB PRO A 28 3.911 2.039 -2.699 1.00 0.00 C ATOM 388 CG PRO A 28 3.268 2.917 -3.716 1.00 0.00 C ATOM 389 CD PRO A 28 3.592 2.310 -5.052 1.00 0.00 C ATOM 0 HA PRO A 28 4.777 0.034 -3.099 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.372 2.075 -1.752 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.933 2.358 -2.496 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.190 2.968 -3.562 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.648 3.936 -3.648 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.804 2.501 -5.781 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.514 2.719 -5.465 1.00 0.00 H new ATOM 397 N ILE A 29 3.040 -0.819 -1.530 1.00 0.00 N ATOM 398 CA ILE A 29 2.066 -1.645 -0.806 1.00 0.00 C ATOM 399 C ILE A 29 1.901 -1.125 0.627 1.00 0.00 C ATOM 400 O ILE A 29 2.823 -0.523 1.187 1.00 0.00 O ATOM 401 CB ILE A 29 2.493 -3.158 -0.778 1.00 0.00 C ATOM 402 CG1 ILE A 29 3.004 -3.654 -2.163 1.00 0.00 C ATOM 403 CG2 ILE A 29 1.360 -4.063 -0.272 1.00 0.00 C ATOM 404 CD1 ILE A 29 2.042 -3.468 -3.338 1.00 0.00 C ATOM 0 H ILE A 29 3.955 -0.769 -1.082 1.00 0.00 H new ATOM 0 HA ILE A 29 1.115 -1.575 -1.334 1.00 0.00 H new ATOM 0 HB ILE A 29 3.323 -3.224 -0.074 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.933 -3.132 -2.393 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.245 -4.714 -2.081 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.697 -5.100 -0.268 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.083 -3.768 0.740 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.495 -3.965 -0.928 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.503 -3.849 -4.249 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.119 -4.014 -3.143 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.817 -2.408 -3.460 1.00 0.00 H new ATOM 416 N CYS A 30 0.719 -1.370 1.203 1.00 0.00 N ATOM 417 CA CYS A 30 0.407 -0.946 2.569 1.00 0.00 C ATOM 418 C CYS A 30 0.814 -2.026 3.578 1.00 0.00 C ATOM 419 O CYS A 30 0.311 -3.155 3.527 1.00 0.00 O ATOM 420 CB CYS A 30 -1.091 -0.648 2.690 1.00 0.00 C ATOM 421 SG CYS A 30 -1.566 1.063 2.275 1.00 0.00 S ATOM 0 H CYS A 30 -0.042 -1.864 0.738 1.00 0.00 H new ATOM 0 HA CYS A 30 0.972 -0.041 2.791 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.637 -1.330 2.038 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.408 -0.861 3.711 1.00 0.00 H new ATOM 426 N GLY A 31 1.735 -1.673 4.482 1.00 0.00 N ATOM 427 CA GLY A 31 2.208 -2.610 5.491 1.00 0.00 C ATOM 428 C GLY A 31 2.707 -1.929 6.751 1.00 0.00 C ATOM 429 O GLY A 31 3.335 -0.869 6.681 1.00 0.00 O ATOM 0 H GLY A 31 2.162 -0.748 4.531 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.399 -3.293 5.751 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.012 -3.213 5.069 1.00 0.00 H new ATOM 433 N VAL A 32 2.429 -2.552 7.905 1.00 0.00 N ATOM 434 CA VAL A 32 2.851 -2.024 9.212 1.00 0.00 C ATOM 435 C VAL A 32 4.243 -2.540 9.598 1.00 0.00 C ATOM 436 O VAL A 32 5.183 -1.718 9.644 1.00 0.00 O ATOM 437 CB VAL A 32 1.838 -2.354 10.355 1.00 0.00 C ATOM 438 CG1 VAL A 32 0.690 -1.357 10.372 1.00 0.00 C ATOM 439 CG2 VAL A 32 1.286 -3.778 10.249 1.00 0.00 C ATOM 440 OXT VAL A 32 4.382 -3.759 9.840 1.00 0.00 O ATOM 0 H VAL A 32 1.910 -3.428 7.960 1.00 0.00 H new ATOM 0 HA VAL A 32 2.884 -0.940 9.099 1.00 0.00 H new ATOM 0 HB VAL A 32 2.392 -2.279 11.291 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.000 -1.610 11.177 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.082 -0.353 10.533 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.163 -1.392 9.418 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.587 -3.959 11.065 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.770 -3.898 9.296 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.107 -4.492 10.310 1.00 0.00 H new TER 450 VAL A 32