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 36:sc= 0.0445 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 165:sc= 0.013 USER MOD Single : A 24 THR OG1 : rot 73:sc= -3.09! USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -16.786 0.420 2.619 1.00 0.00 N HETATM 2 CA PCA A 1 -15.439 1.022 2.657 1.00 0.00 C HETATM 3 CB PCA A 1 -14.828 0.355 3.862 1.00 0.00 C HETATM 4 CG PCA A 1 -15.909 -0.379 4.566 1.00 0.00 C HETATM 5 CD PCA A 1 -17.137 -0.344 3.678 1.00 0.00 C HETATM 6 OE PCA A 1 -18.064 -1.154 3.734 1.00 0.00 O HETATM 7 C PCA A 1 -14.611 0.791 1.398 1.00 0.00 C HETATM 8 O PCA A 1 -14.770 -0.231 0.722 1.00 0.00 O HETATM 0 H2 PCA A 1 -17.282 0.623 3.510 1.00 0.00 H new HETATM 0 HA PCA A 1 -15.478 2.110 2.713 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -14.035 -0.329 3.560 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -14.376 1.096 4.521 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -15.608 -1.408 4.764 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -16.120 0.082 5.531 1.00 0.00 H new ATOM 15 N TRP A 2 -13.727 1.749 1.094 1.00 0.00 N ATOM 16 CA TRP A 2 -12.854 1.674 -0.077 1.00 0.00 C ATOM 17 C TRP A 2 -11.457 2.175 0.283 1.00 0.00 C ATOM 18 O TRP A 2 -11.197 3.382 0.313 1.00 0.00 O ATOM 19 CB TRP A 2 -13.423 2.483 -1.252 1.00 0.00 C ATOM 20 CG TRP A 2 -14.765 2.006 -1.728 1.00 0.00 C ATOM 21 CD1 TRP A 2 -15.980 2.369 -1.222 1.00 0.00 C ATOM 22 CD2 TRP A 2 -15.034 1.083 -2.795 1.00 0.00 C ATOM 23 NE1 TRP A 2 -16.985 1.728 -1.904 1.00 0.00 N ATOM 24 CE2 TRP A 2 -16.432 0.935 -2.874 1.00 0.00 C ATOM 25 CE3 TRP A 2 -14.231 0.365 -3.692 1.00 0.00 C ATOM 26 CZ2 TRP A 2 -17.042 0.103 -3.810 1.00 0.00 C ATOM 27 CZ3 TRP A 2 -14.840 -0.459 -4.620 1.00 0.00 C ATOM 28 CH2 TRP A 2 -16.233 -0.583 -4.673 1.00 0.00 C ATOM 0 H TRP A 2 -13.599 2.593 1.652 1.00 0.00 H new ATOM 0 HA TRP A 2 -12.793 0.631 -0.389 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.505 3.528 -0.954 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.719 2.442 -2.083 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -16.129 3.059 -0.405 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -17.983 1.827 -1.718 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -13.155 0.454 -3.659 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -18.117 0.003 -3.853 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.231 -1.016 -5.316 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -16.678 -1.234 -5.411 1.00 0.00 H new ATOM 39 N CYS A 3 -10.580 1.224 0.602 1.00 0.00 N ATOM 40 CA CYS A 3 -9.187 1.512 0.970 1.00 0.00 C ATOM 41 C CYS A 3 -8.291 0.300 0.711 1.00 0.00 C ATOM 42 O CYS A 3 -8.775 -0.829 0.600 1.00 0.00 O ATOM 43 CB CYS A 3 -9.080 1.931 2.451 1.00 0.00 C ATOM 44 SG CYS A 3 -9.618 0.654 3.641 1.00 0.00 S ATOM 0 H CYS A 3 -10.811 0.231 0.614 1.00 0.00 H new ATOM 0 HA CYS A 3 -8.849 2.340 0.346 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -8.045 2.197 2.666 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -9.679 2.829 2.606 1.00 0.00 H new ATOM 49 N ALA A 4 -6.978 0.556 0.616 1.00 0.00 N ATOM 50 CA ALA A 4 -5.984 -0.493 0.384 1.00 0.00 C ATOM 51 C ALA A 4 -5.542 -1.116 1.712 1.00 0.00 C ATOM 52 O ALA A 4 -5.012 -0.423 2.585 1.00 0.00 O ATOM 53 CB ALA A 4 -4.791 0.077 -0.376 1.00 0.00 C ATOM 0 H ALA A 4 -6.581 1.492 0.698 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.434 -1.279 -0.222 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.057 -0.711 -0.544 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.126 0.472 -1.335 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.337 0.878 0.207 1.00 0.00 H new ATOM 59 N GLU A 5 -5.773 -2.427 1.854 1.00 0.00 N ATOM 60 CA GLU A 5 -5.427 -3.157 3.081 1.00 0.00 C ATOM 61 C GLU A 5 -3.976 -3.686 3.038 1.00 0.00 C ATOM 62 O GLU A 5 -3.138 -3.143 2.312 1.00 0.00 O ATOM 63 CB GLU A 5 -6.456 -4.290 3.330 1.00 0.00 C ATOM 64 CG GLU A 5 -6.488 -5.389 2.267 1.00 0.00 C ATOM 65 CD GLU A 5 -7.667 -6.327 2.431 1.00 0.00 C ATOM 66 OE1 GLU A 5 -7.525 -7.340 3.148 1.00 0.00 O ATOM 67 OE2 GLU A 5 -8.734 -6.048 1.844 1.00 0.00 O ATOM 0 H GLU A 5 -6.200 -3.006 1.131 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.475 -2.466 3.923 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -6.241 -4.748 4.296 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -7.449 -3.847 3.401 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -6.528 -4.932 1.278 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -5.563 -5.963 2.316 1.00 0.00 H new ATOM 74 N GLU A 6 -3.697 -4.743 3.820 1.00 0.00 N ATOM 75 CA GLU A 6 -2.360 -5.348 3.890 1.00 0.00 C ATOM 76 C GLU A 6 -2.120 -6.306 2.716 1.00 0.00 C ATOM 77 O GLU A 6 -2.780 -7.346 2.601 1.00 0.00 O ATOM 78 CB GLU A 6 -2.138 -6.065 5.246 1.00 0.00 C ATOM 79 CG GLU A 6 -3.207 -7.095 5.637 1.00 0.00 C ATOM 80 CD GLU A 6 -4.429 -6.464 6.279 1.00 0.00 C ATOM 81 OE1 GLU A 6 -4.429 -6.293 7.516 1.00 0.00 O ATOM 82 OE2 GLU A 6 -5.386 -6.143 5.543 1.00 0.00 O ATOM 0 H GLU A 6 -4.388 -5.198 4.417 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.631 -4.541 3.816 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.170 -6.566 5.217 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.083 -5.310 6.030 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.514 -7.647 4.749 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.772 -7.818 6.328 1.00 0.00 H new ATOM 89 N GLY A 7 -1.178 -5.928 1.852 1.00 0.00 N ATOM 90 CA GLY A 7 -0.848 -6.733 0.682 1.00 0.00 C ATOM 91 C GLY A 7 -1.412 -6.153 -0.605 1.00 0.00 C ATOM 92 O GLY A 7 -1.304 -6.772 -1.667 1.00 0.00 O ATOM 0 H GLY A 7 -0.632 -5.071 1.942 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.236 -6.814 0.595 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.233 -7.743 0.820 1.00 0.00 H new ATOM 96 N GLU A 8 -2.012 -4.961 -0.501 1.00 0.00 N ATOM 97 CA GLU A 8 -2.601 -4.272 -1.648 1.00 0.00 C ATOM 98 C GLU A 8 -1.825 -2.994 -1.959 1.00 0.00 C ATOM 99 O GLU A 8 -1.124 -2.460 -1.094 1.00 0.00 O ATOM 100 CB GLU A 8 -4.079 -3.943 -1.379 1.00 0.00 C ATOM 101 CG GLU A 8 -5.013 -5.148 -1.465 1.00 0.00 C ATOM 102 CD GLU A 8 -5.347 -5.539 -2.895 1.00 0.00 C ATOM 103 OE1 GLU A 8 -6.347 -5.020 -3.435 1.00 0.00 O ATOM 104 OE2 GLU A 8 -4.609 -6.365 -3.472 1.00 0.00 O ATOM 0 H GLU A 8 -2.101 -4.451 0.378 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.544 -4.934 -2.512 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.166 -3.500 -0.387 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.408 -3.190 -2.095 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.550 -5.996 -0.961 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -5.936 -4.924 -0.930 1.00 0.00 H new ATOM 111 N SER A 9 -1.970 -2.501 -3.196 1.00 0.00 N ATOM 112 CA SER A 9 -1.279 -1.289 -3.642 1.00 0.00 C ATOM 113 C SER A 9 -1.982 -0.022 -3.157 1.00 0.00 C ATOM 114 O SER A 9 -3.202 0.112 -3.295 1.00 0.00 O ATOM 115 CB SER A 9 -1.178 -1.276 -5.167 1.00 0.00 C ATOM 116 OG SER A 9 -2.456 -1.399 -5.772 1.00 0.00 O ATOM 0 H SER A 9 -2.564 -2.927 -3.907 1.00 0.00 H new ATOM 0 HA SER A 9 -0.279 -1.301 -3.208 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.707 -0.349 -5.494 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.537 -2.093 -5.498 1.00 0.00 H new ATOM 0 HG SER A 9 -3.119 -0.915 -5.237 1.00 0.00 H new ATOM 122 N CYS A 10 -1.194 0.896 -2.590 1.00 0.00 N ATOM 123 CA CYS A 10 -1.720 2.163 -2.080 1.00 0.00 C ATOM 124 C CYS A 10 -1.449 3.308 -3.067 1.00 0.00 C ATOM 125 O CYS A 10 -1.328 4.477 -2.677 1.00 0.00 O ATOM 126 CB CYS A 10 -1.123 2.467 -0.698 1.00 0.00 C ATOM 127 SG CYS A 10 0.675 2.767 -0.696 1.00 0.00 S ATOM 0 H CYS A 10 -0.187 0.784 -2.473 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.801 2.072 -1.973 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.624 3.342 -0.285 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.339 1.632 -0.032 1.00 0.00 H new ATOM 132 N GLU A 11 -1.381 2.957 -4.360 1.00 0.00 N ATOM 133 CA GLU A 11 -1.128 3.927 -5.435 1.00 0.00 C ATOM 134 C GLU A 11 -2.421 4.631 -5.882 1.00 0.00 C ATOM 135 O GLU A 11 -2.373 5.631 -6.605 1.00 0.00 O ATOM 136 CB GLU A 11 -0.442 3.231 -6.632 1.00 0.00 C ATOM 137 CG GLU A 11 -1.277 2.144 -7.325 1.00 0.00 C ATOM 138 CD GLU A 11 -2.001 2.663 -8.553 1.00 0.00 C ATOM 139 OE1 GLU A 11 -1.420 2.597 -9.656 1.00 0.00 O ATOM 140 OE2 GLU A 11 -3.150 3.131 -8.411 1.00 0.00 O ATOM 0 H GLU A 11 -1.499 1.998 -4.688 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.460 4.694 -5.043 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.178 3.989 -7.370 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.490 2.785 -6.286 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.626 1.318 -7.613 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.005 1.745 -6.619 1.00 0.00 H new ATOM 147 N VAL A 12 -3.564 4.095 -5.439 1.00 0.00 N ATOM 148 CA VAL A 12 -4.872 4.644 -5.781 1.00 0.00 C ATOM 149 C VAL A 12 -5.635 5.040 -4.503 1.00 0.00 C ATOM 150 O VAL A 12 -6.289 6.086 -4.464 1.00 0.00 O ATOM 151 CB VAL A 12 -5.689 3.639 -6.671 1.00 0.00 C ATOM 152 CG1 VAL A 12 -6.008 2.323 -5.949 1.00 0.00 C ATOM 153 CG2 VAL A 12 -6.962 4.279 -7.217 1.00 0.00 C ATOM 0 H VAL A 12 -3.604 3.273 -4.837 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.730 5.548 -6.374 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.042 3.390 -7.512 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -6.573 1.671 -6.615 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -5.079 1.831 -5.662 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.599 2.531 -5.057 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -7.501 3.554 -7.827 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.594 4.596 -6.388 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.702 5.144 -7.826 1.00 0.00 H new ATOM 163 N TYR A 13 -5.533 4.190 -3.475 1.00 0.00 N ATOM 164 CA TYR A 13 -6.187 4.427 -2.198 1.00 0.00 C ATOM 165 C TYR A 13 -5.208 4.250 -1.028 1.00 0.00 C ATOM 166 O TYR A 13 -4.234 3.503 -1.146 1.00 0.00 O ATOM 167 CB TYR A 13 -7.359 3.466 -2.027 1.00 0.00 C ATOM 168 CG TYR A 13 -8.653 3.941 -2.651 1.00 0.00 C ATOM 169 CD1 TYR A 13 -8.904 3.773 -4.009 1.00 0.00 C ATOM 170 CD2 TYR A 13 -9.629 4.553 -1.877 1.00 0.00 C ATOM 171 CE1 TYR A 13 -10.089 4.203 -4.574 1.00 0.00 C ATOM 172 CE2 TYR A 13 -10.818 4.984 -2.434 1.00 0.00 C ATOM 173 CZ TYR A 13 -11.043 4.807 -3.783 1.00 0.00 C ATOM 174 OH TYR A 13 -12.225 5.233 -4.342 1.00 0.00 O ATOM 0 H TYR A 13 -4.995 3.324 -3.512 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.548 5.455 -2.193 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.091 2.504 -2.464 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -7.523 3.298 -0.963 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.160 3.299 -4.632 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.456 4.695 -0.820 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.267 4.067 -5.630 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.567 5.457 -1.816 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.788 5.636 -3.649 1.00 0.00 H new ATOM 184 N PRO A 14 -5.459 4.936 0.125 1.00 0.00 N ATOM 185 CA PRO A 14 -4.605 4.839 1.330 1.00 0.00 C ATOM 186 C PRO A 14 -4.731 3.472 2.028 1.00 0.00 C ATOM 187 O PRO A 14 -5.400 2.576 1.509 1.00 0.00 O ATOM 188 CB PRO A 14 -5.148 5.963 2.229 1.00 0.00 C ATOM 189 CG PRO A 14 -6.563 6.164 1.801 1.00 0.00 C ATOM 190 CD PRO A 14 -6.589 5.872 0.330 1.00 0.00 C ATOM 0 HA PRO A 14 -3.545 4.935 1.096 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -5.092 5.686 3.282 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -4.567 6.878 2.108 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.234 5.499 2.344 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.892 7.183 2.003 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -7.536 5.424 0.030 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -6.465 6.781 -0.259 1.00 0.00 H new ATOM 198 N CYS A 15 -4.085 3.318 3.197 1.00 0.00 N ATOM 199 CA CYS A 15 -4.153 2.065 3.957 1.00 0.00 C ATOM 200 C CYS A 15 -5.465 1.989 4.755 1.00 0.00 C ATOM 201 O CYS A 15 -6.242 2.950 4.764 1.00 0.00 O ATOM 202 CB CYS A 15 -2.936 1.926 4.880 1.00 0.00 C ATOM 203 SG CYS A 15 -1.325 2.085 4.033 1.00 0.00 S ATOM 0 H CYS A 15 -3.514 4.043 3.631 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.137 1.232 3.254 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.999 2.684 5.661 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.979 0.955 5.374 1.00 0.00 H new ATOM 208 N CYS A 16 -5.706 0.854 5.423 1.00 0.00 N ATOM 209 CA CYS A 16 -6.946 0.659 6.178 1.00 0.00 C ATOM 210 C CYS A 16 -6.709 0.529 7.688 1.00 0.00 C ATOM 211 O CYS A 16 -7.304 1.272 8.473 1.00 0.00 O ATOM 212 CB CYS A 16 -7.681 -0.574 5.648 1.00 0.00 C ATOM 213 SG CYS A 16 -7.988 -0.542 3.850 1.00 0.00 S ATOM 0 H CYS A 16 -5.063 0.063 5.455 1.00 0.00 H new ATOM 0 HA CYS A 16 -7.558 1.549 6.034 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.099 -1.463 5.891 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.635 -0.666 6.167 1.00 0.00 H new ATOM 218 N ASP A 17 -5.842 -0.412 8.085 1.00 0.00 N ATOM 219 CA ASP A 17 -5.543 -0.655 9.507 1.00 0.00 C ATOM 220 C ASP A 17 -4.419 0.254 10.034 1.00 0.00 C ATOM 221 O ASP A 17 -3.897 0.036 11.136 1.00 0.00 O ATOM 222 CB ASP A 17 -5.170 -2.132 9.714 1.00 0.00 C ATOM 223 CG ASP A 17 -6.359 -3.062 9.555 1.00 0.00 C ATOM 224 OD1 ASP A 17 -6.606 -3.521 8.420 1.00 0.00 O ATOM 225 OD2 ASP A 17 -7.042 -3.331 10.565 1.00 0.00 O ATOM 0 H ASP A 17 -5.334 -1.019 7.442 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.441 -0.416 10.076 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.397 -2.411 8.998 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.744 -2.259 10.709 1.00 0.00 H new ATOM 230 N GLY A 18 -4.069 1.285 9.252 1.00 0.00 N ATOM 231 CA GLY A 18 -3.009 2.212 9.640 1.00 0.00 C ATOM 232 C GLY A 18 -1.638 1.746 9.181 1.00 0.00 C ATOM 233 O GLY A 18 -0.640 1.943 9.880 1.00 0.00 O ATOM 0 H GLY A 18 -4.504 1.493 8.353 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.216 3.195 9.217 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.007 2.325 10.724 1.00 0.00 H new ATOM 237 N LEU A 19 -1.606 1.124 7.996 1.00 0.00 N ATOM 238 CA LEU A 19 -0.374 0.597 7.398 1.00 0.00 C ATOM 239 C LEU A 19 0.446 1.704 6.726 1.00 0.00 C ATOM 240 O LEU A 19 -0.046 2.819 6.522 1.00 0.00 O ATOM 241 CB LEU A 19 -0.729 -0.490 6.371 1.00 0.00 C ATOM 242 CG LEU A 19 -1.622 -1.631 6.890 1.00 0.00 C ATOM 243 CD1 LEU A 19 -2.614 -2.074 5.821 1.00 0.00 C ATOM 244 CD2 LEU A 19 -0.780 -2.812 7.343 1.00 0.00 C ATOM 0 H LEU A 19 -2.436 0.972 7.424 1.00 0.00 H new ATOM 0 HA LEU A 19 0.236 0.171 8.194 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.230 -0.017 5.526 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.197 -0.922 5.991 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.181 -1.253 7.746 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.234 -2.881 6.212 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -3.248 -1.232 5.542 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.071 -2.426 4.944 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.433 -3.606 7.706 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.190 -3.182 6.504 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.112 -2.497 8.145 1.00 0.00 H new ATOM 256 N ILE A 20 1.696 1.376 6.398 1.00 0.00 N ATOM 257 CA ILE A 20 2.612 2.315 5.748 1.00 0.00 C ATOM 258 C ILE A 20 2.837 1.910 4.290 1.00 0.00 C ATOM 259 O ILE A 20 2.890 0.722 3.967 1.00 0.00 O ATOM 260 CB ILE A 20 3.984 2.384 6.492 1.00 0.00 C ATOM 261 CG1 ILE A 20 3.790 2.865 7.940 1.00 0.00 C ATOM 262 CG2 ILE A 20 4.976 3.303 5.764 1.00 0.00 C ATOM 263 CD1 ILE A 20 4.634 2.119 8.954 1.00 0.00 C ATOM 0 H ILE A 20 2.101 0.457 6.574 1.00 0.00 H new ATOM 0 HA ILE A 20 2.154 3.303 5.786 1.00 0.00 H new ATOM 0 HB ILE A 20 4.400 1.377 6.502 1.00 0.00 H new ATOM 0 HG12 ILE A 20 4.029 3.927 7.995 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.739 2.760 8.209 1.00 0.00 H new ATOM 0 HG21 ILE A 20 5.919 3.326 6.311 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.150 2.925 4.756 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.564 4.311 5.708 1.00 0.00 H new ATOM 0 HD11 ILE A 20 4.441 2.516 9.951 1.00 0.00 H new ATOM 0 HD12 ILE A 20 4.380 1.059 8.930 1.00 0.00 H new ATOM 0 HD13 ILE A 20 5.689 2.244 8.712 1.00 0.00 H new ATOM 275 N CYS A 21 2.978 2.917 3.423 1.00 0.00 N ATOM 276 CA CYS A 21 3.227 2.702 2.000 1.00 0.00 C ATOM 277 C CYS A 21 4.714 2.447 1.757 1.00 0.00 C ATOM 278 O CYS A 21 5.537 3.372 1.803 1.00 0.00 O ATOM 279 CB CYS A 21 2.753 3.912 1.196 1.00 0.00 C ATOM 280 SG CYS A 21 0.954 3.966 0.919 1.00 0.00 S ATOM 0 H CYS A 21 2.922 3.900 3.690 1.00 0.00 H new ATOM 0 HA CYS A 21 2.668 1.826 1.672 1.00 0.00 H new ATOM 0 HB2 CYS A 21 3.057 4.821 1.715 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.258 3.913 0.230 1.00 0.00 H new ATOM 285 N TYR A 22 5.046 1.176 1.521 1.00 0.00 N ATOM 286 CA TYR A 22 6.421 0.759 1.278 1.00 0.00 C ATOM 287 C TYR A 22 6.836 1.013 -0.172 1.00 0.00 C ATOM 288 O TYR A 22 6.037 0.799 -1.083 1.00 0.00 O ATOM 289 CB TYR A 22 6.585 -0.722 1.608 1.00 0.00 C ATOM 290 CG TYR A 22 6.793 -0.991 3.079 1.00 0.00 C ATOM 291 CD1 TYR A 22 8.071 -0.994 3.622 1.00 0.00 C ATOM 292 CD2 TYR A 22 5.720 -1.240 3.923 1.00 0.00 C ATOM 293 CE1 TYR A 22 8.274 -1.237 4.967 1.00 0.00 C ATOM 294 CE2 TYR A 22 5.914 -1.483 5.270 1.00 0.00 C ATOM 295 CZ TYR A 22 7.193 -1.481 5.786 1.00 0.00 C ATOM 296 OH TYR A 22 7.391 -1.724 7.126 1.00 0.00 O ATOM 0 H TYR A 22 4.370 0.413 1.494 1.00 0.00 H new ATOM 0 HA TYR A 22 7.067 1.352 1.925 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.701 -1.262 1.269 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.433 -1.119 1.051 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.920 -0.803 2.983 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.718 -1.244 3.521 1.00 0.00 H new ATOM 0 HE1 TYR A 22 9.274 -1.236 5.374 1.00 0.00 H new ATOM 0 HE2 TYR A 22 5.069 -1.673 5.915 1.00 0.00 H new ATOM 0 HH TYR A 22 6.539 -1.639 7.603 1.00 0.00 H new ATOM 306 N PRO A 23 8.100 1.476 -0.405 1.00 0.00 N ATOM 307 CA PRO A 23 8.619 1.752 -1.761 1.00 0.00 C ATOM 308 C PRO A 23 8.846 0.459 -2.567 1.00 0.00 C ATOM 309 O PRO A 23 9.979 0.108 -2.925 1.00 0.00 O ATOM 310 CB PRO A 23 9.938 2.493 -1.486 1.00 0.00 C ATOM 311 CG PRO A 23 10.373 2.041 -0.133 1.00 0.00 C ATOM 312 CD PRO A 23 9.110 1.768 0.640 1.00 0.00 C ATOM 0 HA PRO A 23 7.924 2.330 -2.370 1.00 0.00 H new ATOM 0 HB2 PRO A 23 10.688 2.253 -2.240 1.00 0.00 H new ATOM 0 HB3 PRO A 23 9.794 3.573 -1.512 1.00 0.00 H new ATOM 0 HG2 PRO A 23 10.990 1.145 -0.201 1.00 0.00 H new ATOM 0 HG3 PRO A 23 10.974 2.806 0.359 1.00 0.00 H new ATOM 0 HD2 PRO A 23 9.234 0.926 1.321 1.00 0.00 H new ATOM 0 HD3 PRO A 23 8.820 2.627 1.245 1.00 0.00 H new ATOM 320 N THR A 24 7.740 -0.235 -2.844 1.00 0.00 N ATOM 321 CA THR A 24 7.765 -1.497 -3.578 1.00 0.00 C ATOM 322 C THR A 24 7.508 -1.271 -5.064 1.00 0.00 C ATOM 323 O THR A 24 6.843 -0.303 -5.443 1.00 0.00 O ATOM 324 CB THR A 24 6.720 -2.496 -3.018 1.00 0.00 C ATOM 325 OG1 THR A 24 5.392 -2.019 -3.259 1.00 0.00 O ATOM 326 CG2 THR A 24 6.908 -2.706 -1.520 1.00 0.00 C ATOM 0 H THR A 24 6.805 0.063 -2.566 1.00 0.00 H new ATOM 0 HA THR A 24 8.760 -1.923 -3.450 1.00 0.00 H new ATOM 0 HB THR A 24 6.867 -3.446 -3.531 1.00 0.00 H new ATOM 0 HG1 THR A 24 5.177 -2.117 -4.210 1.00 0.00 H new ATOM 0 HG21 THR A 24 6.161 -3.411 -1.155 1.00 0.00 H new ATOM 0 HG22 THR A 24 7.905 -3.103 -1.331 1.00 0.00 H new ATOM 0 HG23 THR A 24 6.792 -1.754 -1.002 1.00 0.00 H new ATOM 334 N PHE A 25 8.036 -2.170 -5.895 1.00 0.00 N ATOM 335 CA PHE A 25 7.869 -2.068 -7.337 1.00 0.00 C ATOM 336 C PHE A 25 6.902 -3.127 -7.869 1.00 0.00 C ATOM 337 O PHE A 25 6.881 -4.253 -7.364 1.00 0.00 O ATOM 338 CB PHE A 25 9.222 -2.178 -8.044 1.00 0.00 C ATOM 339 CG PHE A 25 9.802 -0.851 -8.455 1.00 0.00 C ATOM 340 CD1 PHE A 25 10.414 -0.020 -7.524 1.00 0.00 C ATOM 341 CD2 PHE A 25 9.732 -0.433 -9.774 1.00 0.00 C ATOM 342 CE1 PHE A 25 10.943 1.198 -7.905 1.00 0.00 C ATOM 343 CE2 PHE A 25 10.261 0.783 -10.159 1.00 0.00 C ATOM 344 CZ PHE A 25 10.868 1.600 -9.225 1.00 0.00 C ATOM 0 H PHE A 25 8.582 -2.976 -5.590 1.00 0.00 H new ATOM 0 HA PHE A 25 7.439 -1.089 -7.550 1.00 0.00 H new ATOM 0 HB2 PHE A 25 9.927 -2.683 -7.383 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.109 -2.805 -8.929 1.00 0.00 H new ATOM 0 HD1 PHE A 25 10.477 -0.330 -6.491 1.00 0.00 H new ATOM 0 HD2 PHE A 25 9.258 -1.066 -10.510 1.00 0.00 H new ATOM 0 HE1 PHE A 25 11.415 1.835 -7.172 1.00 0.00 H new ATOM 0 HE2 PHE A 25 10.200 1.096 -11.191 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.283 2.551 -9.526 1.00 0.00 H new ATOM 354 N PRO A 26 6.083 -2.778 -8.907 1.00 0.00 N ATOM 355 CA PRO A 26 6.076 -1.443 -9.541 1.00 0.00 C ATOM 356 C PRO A 26 5.363 -0.375 -8.701 1.00 0.00 C ATOM 357 O PRO A 26 5.779 0.788 -8.690 1.00 0.00 O ATOM 358 CB PRO A 26 5.323 -1.659 -10.862 1.00 0.00 C ATOM 359 CG PRO A 26 5.022 -3.124 -10.946 1.00 0.00 C ATOM 360 CD PRO A 26 5.102 -3.666 -9.546 1.00 0.00 C ATOM 0 HA PRO A 26 7.093 -1.071 -9.665 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.405 -1.072 -10.885 1.00 0.00 H new ATOM 0 HB3 PRO A 26 5.928 -1.338 -11.710 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.031 -3.291 -11.369 1.00 0.00 H new ATOM 0 HG3 PRO A 26 5.736 -3.628 -11.597 1.00 0.00 H new ATOM 0 HD2 PRO A 26 4.136 -3.630 -9.043 1.00 0.00 H new ATOM 0 HD3 PRO A 26 5.429 -4.706 -9.533 1.00 0.00 H new ATOM 368 N GLU A 27 4.294 -0.780 -8.004 1.00 0.00 N ATOM 369 CA GLU A 27 3.525 0.137 -7.159 1.00 0.00 C ATOM 370 C GLU A 27 3.705 -0.198 -5.664 1.00 0.00 C ATOM 371 O GLU A 27 3.831 -1.375 -5.318 1.00 0.00 O ATOM 372 CB GLU A 27 2.028 0.144 -7.546 1.00 0.00 C ATOM 373 CG GLU A 27 1.347 -1.228 -7.586 1.00 0.00 C ATOM 374 CD GLU A 27 1.554 -1.958 -8.901 1.00 0.00 C ATOM 375 OE1 GLU A 27 1.057 -1.472 -9.939 1.00 0.00 O ATOM 376 OE2 GLU A 27 2.211 -3.019 -8.891 1.00 0.00 O ATOM 0 H GLU A 27 3.943 -1.738 -8.010 1.00 0.00 H new ATOM 0 HA GLU A 27 3.916 1.140 -7.329 1.00 0.00 H new ATOM 0 HB2 GLU A 27 1.491 0.775 -6.838 1.00 0.00 H new ATOM 0 HB3 GLU A 27 1.927 0.608 -8.527 1.00 0.00 H new ATOM 0 HG2 GLU A 27 1.732 -1.842 -6.772 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.278 -1.102 -7.412 1.00 0.00 H new ATOM 383 N PRO A 28 3.713 0.831 -4.754 1.00 0.00 N ATOM 384 CA PRO A 28 3.883 0.615 -3.295 1.00 0.00 C ATOM 385 C PRO A 28 2.745 -0.195 -2.660 1.00 0.00 C ATOM 386 O PRO A 28 1.634 -0.240 -3.194 1.00 0.00 O ATOM 387 CB PRO A 28 3.909 2.038 -2.715 1.00 0.00 C ATOM 388 CG PRO A 28 3.258 2.899 -3.741 1.00 0.00 C ATOM 389 CD PRO A 28 3.579 2.276 -5.069 1.00 0.00 C ATOM 0 HA PRO A 28 4.782 0.033 -3.090 1.00 0.00 H new ATOM 0 HB2 PRO A 28 3.374 2.085 -1.767 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.931 2.364 -2.521 1.00 0.00 H new ATOM 0 HG2 PRO A 28 2.181 2.947 -3.583 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.634 3.921 -3.688 1.00 0.00 H new ATOM 0 HD2 PRO A 28 2.789 2.456 -5.798 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.499 2.681 -5.490 1.00 0.00 H new ATOM 397 N ILE A 29 3.048 -0.825 -1.522 1.00 0.00 N ATOM 398 CA ILE A 29 2.072 -1.643 -0.793 1.00 0.00 C ATOM 399 C ILE A 29 1.910 -1.116 0.636 1.00 0.00 C ATOM 400 O ILE A 29 2.830 -0.499 1.188 1.00 0.00 O ATOM 401 CB ILE A 29 2.489 -3.156 -0.761 1.00 0.00 C ATOM 402 CG1 ILE A 29 3.019 -3.652 -2.139 1.00 0.00 C ATOM 403 CG2 ILE A 29 1.339 -4.054 -0.278 1.00 0.00 C ATOM 404 CD1 ILE A 29 2.071 -3.469 -3.327 1.00 0.00 C ATOM 0 H ILE A 29 3.967 -0.784 -1.082 1.00 0.00 H new ATOM 0 HA ILE A 29 1.120 -1.571 -1.320 1.00 0.00 H new ATOM 0 HB ILE A 29 3.307 -3.230 -0.044 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.950 -3.128 -2.358 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.262 -4.711 -2.053 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.668 -5.093 -0.270 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.045 -3.759 0.729 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.488 -3.948 -0.950 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.544 -3.849 -4.232 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.147 -4.017 -3.143 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.846 -2.410 -3.453 1.00 0.00 H new ATOM 416 N CYS A 30 0.737 -1.371 1.224 1.00 0.00 N ATOM 417 CA CYS A 30 0.428 -0.940 2.583 1.00 0.00 C ATOM 418 C CYS A 30 0.840 -2.009 3.603 1.00 0.00 C ATOM 419 O CYS A 30 0.347 -3.143 3.560 1.00 0.00 O ATOM 420 CB CYS A 30 -1.070 -0.645 2.705 1.00 0.00 C ATOM 421 SG CYS A 30 -1.546 1.065 2.288 1.00 0.00 S ATOM 0 H CYS A 30 -0.020 -1.881 0.769 1.00 0.00 H new ATOM 0 HA CYS A 30 0.993 -0.032 2.795 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.615 -1.328 2.054 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.386 -0.857 3.726 1.00 0.00 H new ATOM 426 N GLY A 31 1.752 -1.639 4.510 1.00 0.00 N ATOM 427 CA GLY A 31 2.230 -2.562 5.531 1.00 0.00 C ATOM 428 C GLY A 31 2.755 -1.860 6.769 1.00 0.00 C ATOM 429 O GLY A 31 3.360 -0.789 6.670 1.00 0.00 O ATOM 0 H GLY A 31 2.169 -0.709 4.553 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.418 -3.231 5.817 1.00 0.00 H new ATOM 0 HA3 GLY A 31 3.021 -3.183 5.110 1.00 0.00 H new ATOM 433 N VAL A 32 2.522 -2.473 7.938 1.00 0.00 N ATOM 434 CA VAL A 32 2.976 -1.921 9.224 1.00 0.00 C ATOM 435 C VAL A 32 4.374 -2.439 9.586 1.00 0.00 C ATOM 436 O VAL A 32 5.319 -1.622 9.593 1.00 0.00 O ATOM 437 CB VAL A 32 1.991 -2.222 10.401 1.00 0.00 C ATOM 438 CG1 VAL A 32 0.854 -1.212 10.430 1.00 0.00 C ATOM 439 CG2 VAL A 32 1.422 -3.641 10.335 1.00 0.00 C ATOM 440 OXT VAL A 32 4.511 -3.653 9.851 1.00 0.00 O ATOM 0 H VAL A 32 2.019 -3.356 8.020 1.00 0.00 H new ATOM 0 HA VAL A 32 3.008 -0.840 9.087 1.00 0.00 H new ATOM 0 HB VAL A 32 2.571 -2.138 11.320 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.183 -1.443 11.257 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.261 -0.210 10.562 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.302 -1.259 9.491 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.744 -3.801 11.174 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.879 -3.772 9.399 1.00 0.00 H new ATOM 0 HG23 VAL A 32 2.237 -4.363 10.385 1.00 0.00 H new TER 450 VAL A 32