USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 hydrogens (0 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 Single : A 1 ARG N :NH3+ -104:sc= 0.519! (180deg=-1.77!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= -0.544 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -16.608 1.511 -0.434 1.00 0.00 N ATOM 2 CA ARG A 1 -16.391 1.019 0.916 1.00 0.00 C ATOM 3 C ARG A 1 -15.579 -0.277 0.884 1.00 0.00 C ATOM 4 O ARG A 1 -16.052 -1.321 1.332 1.00 0.00 O ATOM 5 CB ARG A 1 -17.719 0.764 1.630 1.00 0.00 C ATOM 6 CG ARG A 1 -17.488 0.303 3.071 1.00 0.00 C ATOM 7 CD ARG A 1 -18.508 0.936 4.019 1.00 0.00 C ATOM 8 NE ARG A 1 -18.342 0.384 5.382 1.00 0.00 N ATOM 9 CZ ARG A 1 -17.476 0.872 6.296 1.00 0.00 C ATOM 10 NH1 ARG A 1 -16.689 1.928 5.999 1.00 0.00 N ATOM 11 NH2 ARG A 1 -17.411 0.301 7.484 1.00 0.00 N ATOM 0 H1 ARG A 1 -15.976 2.316 -0.616 1.00 0.00 H new ATOM 0 H2 ARG A 1 -16.407 0.752 -1.116 1.00 0.00 H new ATOM 0 H3 ARG A 1 -17.597 1.817 -0.537 1.00 0.00 H new ATOM 0 HA ARG A 1 -15.840 1.784 1.463 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -18.318 1.675 1.627 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -18.287 0.007 1.089 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -17.561 -0.783 3.125 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -16.479 0.571 3.385 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -18.377 2.018 4.037 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -19.519 0.743 3.660 1.00 0.00 H new ATOM 0 HE ARG A 1 -18.918 -0.415 5.648 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -16.746 2.363 5.078 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -16.038 2.290 6.695 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -18.009 -0.496 7.700 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -16.762 0.657 8.186 1.00 0.00 H new ATOM 27 N TRP A 2 -14.371 -0.169 0.350 1.00 0.00 N ATOM 28 CA TRP A 2 -13.490 -1.320 0.254 1.00 0.00 C ATOM 29 C TRP A 2 -12.047 -0.818 0.335 1.00 0.00 C ATOM 30 O TRP A 2 -11.777 0.352 0.068 1.00 0.00 O ATOM 31 CB TRP A 2 -13.773 -2.123 -1.017 1.00 0.00 C ATOM 32 CG TRP A 2 -12.950 -1.682 -2.228 1.00 0.00 C ATOM 33 CD1 TRP A 2 -11.953 -2.342 -2.834 1.00 0.00 C ATOM 34 CD2 TRP A 2 -13.093 -0.447 -2.962 1.00 0.00 C ATOM 35 NE1 TRP A 2 -11.446 -1.627 -3.899 1.00 0.00 N ATOM 36 CE2 TRP A 2 -12.161 -0.438 -3.980 1.00 0.00 C ATOM 37 CE3 TRP A 2 -13.981 0.626 -2.772 1.00 0.00 C ATOM 38 CZ2 TRP A 2 -12.028 0.620 -4.887 1.00 0.00 C ATOM 39 CZ3 TRP A 2 -13.835 1.676 -3.687 1.00 0.00 C ATOM 40 CH2 TRP A 2 -12.902 1.700 -4.717 1.00 0.00 C ATOM 0 H TRP A 2 -13.982 0.698 -0.021 1.00 0.00 H new ATOM 0 HA TRP A 2 -13.666 -2.010 1.079 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -13.575 -3.177 -0.820 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.832 -2.038 -1.260 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.592 -3.312 -2.527 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.686 -1.918 -4.514 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -14.718 0.640 -1.983 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -11.290 0.604 -5.676 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -14.493 2.526 -3.585 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.852 2.548 -5.383 1.00 0.00 H new ATOM 51 N CYS A 3 -11.157 -1.728 0.705 1.00 0.00 N ATOM 52 CA CYS A 3 -9.749 -1.392 0.824 1.00 0.00 C ATOM 53 C CYS A 3 -8.942 -2.412 0.019 1.00 0.00 C ATOM 54 O CYS A 3 -9.360 -3.559 -0.133 1.00 0.00 O ATOM 55 CB CYS A 3 -9.302 -1.338 2.287 1.00 0.00 C ATOM 56 SG CYS A 3 -10.461 -0.477 3.412 1.00 0.00 S ATOM 0 H CYS A 3 -11.384 -2.697 0.926 1.00 0.00 H new ATOM 0 HA CYS A 3 -9.576 -0.394 0.422 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -9.158 -2.357 2.646 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -8.332 -0.842 2.338 1.00 0.00 H new ATOM 61 N VAL A 4 -7.800 -1.958 -0.477 1.00 0.00 N ATOM 62 CA VAL A 4 -6.931 -2.817 -1.263 1.00 0.00 C ATOM 63 C VAL A 4 -5.477 -2.579 -0.849 1.00 0.00 C ATOM 64 O VAL A 4 -5.138 -1.509 -0.347 1.00 0.00 O ATOM 65 CB VAL A 4 -7.174 -2.582 -2.755 1.00 0.00 C ATOM 66 CG1 VAL A 4 -8.646 -2.799 -3.111 1.00 0.00 C ATOM 67 CG2 VAL A 4 -6.708 -1.187 -3.174 1.00 0.00 C ATOM 0 H VAL A 4 -7.457 -1.006 -0.350 1.00 0.00 H new ATOM 0 HA VAL A 4 -7.156 -3.866 -1.072 1.00 0.00 H new ATOM 0 HB VAL A 4 -6.584 -3.312 -3.309 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -8.792 -2.626 -4.177 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.932 -3.822 -2.867 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -9.264 -2.104 -2.543 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -6.892 -1.046 -4.239 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.257 -0.435 -2.608 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -5.641 -1.084 -2.974 1.00 0.00 H new ATOM 77 N TYR A 5 -4.657 -3.595 -1.076 1.00 0.00 N ATOM 78 CA TYR A 5 -3.248 -3.510 -0.734 1.00 0.00 C ATOM 79 C TYR A 5 -2.415 -3.077 -1.942 1.00 0.00 C ATOM 80 O TYR A 5 -2.709 -3.461 -3.073 1.00 0.00 O ATOM 81 CB TYR A 5 -2.828 -4.923 -0.321 1.00 0.00 C ATOM 82 CG TYR A 5 -3.945 -5.736 0.336 1.00 0.00 C ATOM 83 CD1 TYR A 5 -4.906 -5.102 1.097 1.00 0.00 C ATOM 84 CD2 TYR A 5 -3.993 -7.105 0.166 1.00 0.00 C ATOM 85 CE1 TYR A 5 -5.957 -5.868 1.715 1.00 0.00 C ATOM 86 CE2 TYR A 5 -5.044 -7.871 0.784 1.00 0.00 C ATOM 87 CZ TYR A 5 -5.975 -7.215 1.527 1.00 0.00 C ATOM 88 OH TYR A 5 -6.968 -7.938 2.111 1.00 0.00 O ATOM 0 H TYR A 5 -4.942 -4.481 -1.493 1.00 0.00 H new ATOM 0 HA TYR A 5 -3.089 -2.778 0.058 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.473 -5.458 -1.202 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -1.988 -4.854 0.370 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -4.870 -4.031 1.229 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.242 -7.602 -0.431 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.714 -5.384 2.314 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.092 -8.943 0.660 1.00 0.00 H new ATOM 0 HH TYR A 5 -6.856 -8.886 1.890 1.00 0.00 H new ATOM 98 N ALA A 6 -1.392 -2.283 -1.661 1.00 0.00 N ATOM 99 CA ALA A 6 -0.515 -1.793 -2.711 1.00 0.00 C ATOM 100 C ALA A 6 0.888 -1.578 -2.138 1.00 0.00 C ATOM 101 O ALA A 6 1.054 -1.446 -0.927 1.00 0.00 O ATOM 102 CB ALA A 6 -1.102 -0.515 -3.312 1.00 0.00 C ATOM 0 H ALA A 6 -1.151 -1.967 -0.722 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.434 -2.524 -3.516 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.444 -0.148 -4.100 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.085 -0.728 -3.731 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -1.196 0.243 -2.534 1.00 0.00 H new ATOM 108 N TYR A 7 1.861 -1.549 -3.037 1.00 0.00 N ATOM 109 CA TYR A 7 3.244 -1.352 -2.636 1.00 0.00 C ATOM 110 C TYR A 7 3.832 -0.102 -3.293 1.00 0.00 C ATOM 111 O TYR A 7 3.449 0.258 -4.405 1.00 0.00 O ATOM 112 CB TYR A 7 4.006 -2.582 -3.133 1.00 0.00 C ATOM 113 CG TYR A 7 3.269 -3.903 -2.909 1.00 0.00 C ATOM 114 CD1 TYR A 7 3.295 -4.506 -1.668 1.00 0.00 C ATOM 115 CD2 TYR A 7 2.578 -4.493 -3.948 1.00 0.00 C ATOM 116 CE1 TYR A 7 2.601 -5.750 -1.458 1.00 0.00 C ATOM 117 CE2 TYR A 7 1.884 -5.737 -3.738 1.00 0.00 C ATOM 118 CZ TYR A 7 1.929 -6.304 -2.503 1.00 0.00 C ATOM 119 OH TYR A 7 1.274 -7.479 -2.304 1.00 0.00 O ATOM 0 H TYR A 7 1.719 -1.659 -4.041 1.00 0.00 H new ATOM 0 HA TYR A 7 3.316 -1.224 -1.556 1.00 0.00 H new ATOM 0 HB2 TYR A 7 4.207 -2.466 -4.198 1.00 0.00 H new ATOM 0 HB3 TYR A 7 4.972 -2.627 -2.629 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.836 -4.045 -0.855 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.558 -4.021 -4.919 1.00 0.00 H new ATOM 0 HE1 TYR A 7 2.614 -6.233 -0.492 1.00 0.00 H new ATOM 0 HE2 TYR A 7 1.340 -6.209 -4.543 1.00 0.00 H new ATOM 0 HH TYR A 7 0.838 -7.756 -3.137 1.00 0.00 H new ATOM 129 N VAL A 8 4.754 0.526 -2.578 1.00 0.00 N ATOM 130 CA VAL A 8 5.399 1.728 -3.078 1.00 0.00 C ATOM 131 C VAL A 8 6.911 1.613 -2.873 1.00 0.00 C ATOM 132 O VAL A 8 7.368 0.891 -1.988 1.00 0.00 O ATOM 133 CB VAL A 8 4.797 2.963 -2.405 1.00 0.00 C ATOM 134 CG1 VAL A 8 4.304 2.634 -0.994 1.00 0.00 C ATOM 135 CG2 VAL A 8 5.800 4.118 -2.381 1.00 0.00 C ATOM 0 H VAL A 8 5.070 0.225 -1.656 1.00 0.00 H new ATOM 0 HA VAL A 8 5.223 1.839 -4.148 1.00 0.00 H new ATOM 0 HB VAL A 8 3.936 3.279 -2.994 1.00 0.00 H new ATOM 0 HG11 VAL A 8 3.881 3.529 -0.538 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.540 1.858 -1.047 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.139 2.280 -0.390 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.347 4.983 -1.897 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.689 3.817 -1.827 1.00 0.00 H new ATOM 0 HG23 VAL A 8 6.080 4.378 -3.402 1.00 0.00 H new ATOM 145 N ARG A 9 7.645 2.336 -3.705 1.00 0.00 N ATOM 146 CA ARG A 9 9.096 2.325 -3.626 1.00 0.00 C ATOM 147 C ARG A 9 9.585 3.421 -2.678 1.00 0.00 C ATOM 148 O ARG A 9 9.536 4.604 -3.013 1.00 0.00 O ATOM 149 CB ARG A 9 9.724 2.535 -5.005 1.00 0.00 C ATOM 150 CG ARG A 9 11.095 3.204 -4.887 1.00 0.00 C ATOM 151 CD ARG A 9 11.922 2.989 -6.156 1.00 0.00 C ATOM 152 NE ARG A 9 11.839 4.185 -7.023 1.00 0.00 N ATOM 153 CZ ARG A 9 12.353 4.253 -8.270 1.00 0.00 C ATOM 154 NH1 ARG A 9 12.992 3.192 -8.807 1.00 0.00 N ATOM 155 NH2 ARG A 9 12.221 5.373 -8.956 1.00 0.00 N ATOM 0 H ARG A 9 7.262 2.934 -4.438 1.00 0.00 H new ATOM 0 HA ARG A 9 9.400 1.350 -3.246 1.00 0.00 H new ATOM 0 HB2 ARG A 9 9.826 1.576 -5.512 1.00 0.00 H new ATOM 0 HB3 ARG A 9 9.066 3.151 -5.618 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.968 4.272 -4.708 1.00 0.00 H new ATOM 0 HG3 ARG A 9 11.629 2.798 -4.028 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.961 2.791 -5.893 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.557 2.114 -6.694 1.00 0.00 H new ATOM 0 HE ARG A 9 11.364 5.010 -6.656 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.090 2.330 -8.270 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.377 3.252 -9.750 1.00 0.00 H new ATOM 0 HH21 ARG A 9 11.737 6.170 -8.543 1.00 0.00 H new ATOM 0 HH22 ARG A 9 12.603 5.441 -9.899 1.00 0.00 H new ATOM 169 N ILE A 10 10.046 2.990 -1.513 1.00 0.00 N ATOM 170 CA ILE A 10 10.543 3.921 -0.514 1.00 0.00 C ATOM 171 C ILE A 10 11.842 3.375 0.083 1.00 0.00 C ATOM 172 O ILE A 10 11.919 2.201 0.442 1.00 0.00 O ATOM 173 CB ILE A 10 9.463 4.215 0.529 1.00 0.00 C ATOM 174 CG1 ILE A 10 8.313 5.018 -0.084 1.00 0.00 C ATOM 175 CG2 ILE A 10 10.059 4.911 1.754 1.00 0.00 C ATOM 176 CD1 ILE A 10 8.268 6.436 0.490 1.00 0.00 C ATOM 0 H ILE A 10 10.086 2.008 -1.238 1.00 0.00 H new ATOM 0 HA ILE A 10 10.780 4.881 -0.972 1.00 0.00 H new ATOM 0 HB ILE A 10 9.048 3.266 0.868 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.433 5.064 -1.166 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.367 4.513 0.111 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.270 5.109 2.480 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.815 4.269 2.206 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.517 5.852 1.451 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.442 6.985 0.038 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.124 6.387 1.569 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.206 6.947 0.272 1.00 0.00 H new ATOM 188 N ARG A 11 12.830 4.253 0.172 1.00 0.00 N ATOM 189 CA ARG A 11 14.121 3.875 0.719 1.00 0.00 C ATOM 190 C ARG A 11 14.767 2.791 -0.146 1.00 0.00 C ATOM 191 O ARG A 11 15.439 1.899 0.369 1.00 0.00 O ATOM 192 CB ARG A 11 13.981 3.357 2.152 1.00 0.00 C ATOM 193 CG ARG A 11 13.875 4.515 3.146 1.00 0.00 C ATOM 194 CD ARG A 11 14.641 4.205 4.434 1.00 0.00 C ATOM 195 NE ARG A 11 15.985 4.823 4.384 1.00 0.00 N ATOM 196 CZ ARG A 11 16.983 4.533 5.246 1.00 0.00 C ATOM 197 NH1 ARG A 11 16.797 3.630 6.232 1.00 0.00 N ATOM 198 NH2 ARG A 11 18.145 5.146 5.109 1.00 0.00 N ATOM 0 H ARG A 11 12.762 5.226 -0.126 1.00 0.00 H new ATOM 0 HA ARG A 11 14.752 4.764 0.725 1.00 0.00 H new ATOM 0 HB2 ARG A 11 13.096 2.725 2.229 1.00 0.00 H new ATOM 0 HB3 ARG A 11 14.840 2.735 2.403 1.00 0.00 H new ATOM 0 HG2 ARG A 11 14.270 5.424 2.694 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.827 4.704 3.379 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.090 4.583 5.295 1.00 0.00 H new ATOM 0 HD3 ARG A 11 14.732 3.126 4.562 1.00 0.00 H new ATOM 0 HE ARG A 11 16.169 5.510 3.653 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.897 3.160 6.330 1.00 0.00 H new ATOM 0 HH12 ARG A 11 17.557 3.417 6.879 1.00 0.00 H new ATOM 0 HH21 ARG A 11 18.278 5.826 4.361 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.910 4.939 5.751 1.00 0.00 H new ATOM 212 N GLY A 12 14.542 2.905 -1.447 1.00 0.00 N ATOM 213 CA GLY A 12 15.094 1.946 -2.389 1.00 0.00 C ATOM 214 C GLY A 12 14.552 0.541 -2.122 1.00 0.00 C ATOM 215 O GLY A 12 15.111 -0.446 -2.598 1.00 0.00 O ATOM 0 H GLY A 12 13.985 3.647 -1.871 1.00 0.00 H new ATOM 0 HA2 GLY A 12 14.847 2.247 -3.407 1.00 0.00 H new ATOM 0 HA3 GLY A 12 16.181 1.941 -2.313 1.00 0.00 H new ATOM 218 N VAL A 13 13.468 0.493 -1.360 1.00 0.00 N ATOM 219 CA VAL A 13 12.845 -0.775 -1.024 1.00 0.00 C ATOM 220 C VAL A 13 11.346 -0.696 -1.321 1.00 0.00 C ATOM 221 O VAL A 13 10.787 0.395 -1.427 1.00 0.00 O ATOM 222 CB VAL A 13 13.147 -1.137 0.432 1.00 0.00 C ATOM 223 CG1 VAL A 13 12.891 -2.623 0.691 1.00 0.00 C ATOM 224 CG2 VAL A 13 14.581 -0.755 0.805 1.00 0.00 C ATOM 0 H VAL A 13 13.006 1.313 -0.966 1.00 0.00 H new ATOM 0 HA VAL A 13 13.257 -1.577 -1.637 1.00 0.00 H new ATOM 0 HB VAL A 13 12.471 -0.564 1.067 1.00 0.00 H new ATOM 0 HG11 VAL A 13 13.113 -2.854 1.733 1.00 0.00 H new ATOM 0 HG12 VAL A 13 11.846 -2.854 0.483 1.00 0.00 H new ATOM 0 HG13 VAL A 13 13.531 -3.221 0.042 1.00 0.00 H new ATOM 0 HG21 VAL A 13 14.770 -1.023 1.845 1.00 0.00 H new ATOM 0 HG22 VAL A 13 15.279 -1.289 0.160 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.717 0.319 0.676 1.00 0.00 H new ATOM 234 N LEU A 14 10.738 -1.866 -1.447 1.00 0.00 N ATOM 235 CA LEU A 14 9.315 -1.943 -1.730 1.00 0.00 C ATOM 236 C LEU A 14 8.552 -2.187 -0.426 1.00 0.00 C ATOM 237 O LEU A 14 8.686 -3.245 0.188 1.00 0.00 O ATOM 238 CB LEU A 14 9.039 -2.993 -2.808 1.00 0.00 C ATOM 239 CG LEU A 14 7.786 -2.768 -3.658 1.00 0.00 C ATOM 240 CD1 LEU A 14 7.070 -1.480 -3.249 1.00 0.00 C ATOM 241 CD2 LEU A 14 8.126 -2.785 -5.150 1.00 0.00 C ATOM 0 H LEU A 14 11.205 -2.769 -1.358 1.00 0.00 H new ATOM 0 HA LEU A 14 8.957 -0.998 -2.138 1.00 0.00 H new ATOM 0 HB2 LEU A 14 9.902 -3.038 -3.473 1.00 0.00 H new ATOM 0 HB3 LEU A 14 8.957 -3.967 -2.326 1.00 0.00 H new ATOM 0 HG LEU A 14 7.096 -3.592 -3.475 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.183 -1.344 -3.868 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.775 -1.545 -2.202 1.00 0.00 H new ATOM 0 HD13 LEU A 14 7.741 -0.632 -3.385 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.219 -2.623 -5.732 1.00 0.00 H new ATOM 0 HD22 LEU A 14 8.843 -1.994 -5.369 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.558 -3.750 -5.414 1.00 0.00 H new ATOM 253 N VAL A 15 7.769 -1.190 -0.040 1.00 0.00 N ATOM 254 CA VAL A 15 6.986 -1.282 1.180 1.00 0.00 C ATOM 255 C VAL A 15 5.530 -1.593 0.824 1.00 0.00 C ATOM 256 O VAL A 15 5.018 -1.111 -0.186 1.00 0.00 O ATOM 257 CB VAL A 15 7.140 0.000 1.999 1.00 0.00 C ATOM 258 CG1 VAL A 15 6.984 -0.283 3.495 1.00 0.00 C ATOM 259 CG2 VAL A 15 8.479 0.680 1.707 1.00 0.00 C ATOM 0 H VAL A 15 7.660 -0.314 -0.551 1.00 0.00 H new ATOM 0 HA VAL A 15 7.349 -2.097 1.806 1.00 0.00 H new ATOM 0 HB VAL A 15 6.345 0.684 1.702 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.098 0.645 4.055 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.996 -0.702 3.685 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.747 -0.994 3.812 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.563 1.589 2.302 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.294 0.003 1.962 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.535 0.933 0.648 1.00 0.00 H new ATOM 269 N ARG A 16 4.905 -2.395 1.673 1.00 0.00 N ATOM 270 CA ARG A 16 3.519 -2.775 1.460 1.00 0.00 C ATOM 271 C ARG A 16 2.597 -1.938 2.349 1.00 0.00 C ATOM 272 O ARG A 16 2.931 -1.647 3.496 1.00 0.00 O ATOM 273 CB ARG A 16 3.302 -4.258 1.766 1.00 0.00 C ATOM 274 CG ARG A 16 4.573 -5.066 1.499 1.00 0.00 C ATOM 275 CD ARG A 16 4.262 -6.560 1.393 1.00 0.00 C ATOM 276 NE ARG A 16 5.143 -7.326 2.302 1.00 0.00 N ATOM 277 CZ ARG A 16 4.915 -8.602 2.680 1.00 0.00 C ATOM 278 NH1 ARG A 16 3.830 -9.266 2.229 1.00 0.00 N ATOM 279 NH2 ARG A 16 5.769 -9.190 3.497 1.00 0.00 N ATOM 0 H ARG A 16 5.333 -2.792 2.510 1.00 0.00 H new ATOM 0 HA ARG A 16 3.282 -2.593 0.412 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.003 -4.378 2.807 1.00 0.00 H new ATOM 0 HB3 ARG A 16 2.487 -4.644 1.154 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.040 -4.722 0.576 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.291 -4.897 2.301 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.218 -6.741 1.647 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.404 -6.897 0.366 1.00 0.00 H new ATOM 0 HE ARG A 16 5.975 -6.861 2.666 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.175 -8.804 1.598 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.665 -10.230 2.519 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.586 -8.681 3.833 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.611 -10.154 3.792 1.00 0.00 H new ATOM 293 N TYR A 17 1.455 -1.574 1.784 1.00 0.00 N ATOM 294 CA TYR A 17 0.482 -0.776 2.511 1.00 0.00 C ATOM 295 C TYR A 17 -0.941 -1.080 2.038 1.00 0.00 C ATOM 296 O TYR A 17 -1.132 -1.783 1.046 1.00 0.00 O ATOM 297 CB TYR A 17 0.811 0.684 2.192 1.00 0.00 C ATOM 298 CG TYR A 17 0.547 1.078 0.737 1.00 0.00 C ATOM 299 CD1 TYR A 17 -0.691 1.565 0.368 1.00 0.00 C ATOM 300 CD2 TYR A 17 1.545 0.945 -0.206 1.00 0.00 C ATOM 301 CE1 TYR A 17 -0.939 1.936 -1.001 1.00 0.00 C ATOM 302 CE2 TYR A 17 1.297 1.316 -1.575 1.00 0.00 C ATOM 303 CZ TYR A 17 0.067 1.792 -1.905 1.00 0.00 C ATOM 304 OH TYR A 17 -0.169 2.142 -3.198 1.00 0.00 O ATOM 0 H TYR A 17 1.182 -1.817 0.832 1.00 0.00 H new ATOM 0 HA TYR A 17 0.530 -0.992 3.578 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.223 1.329 2.845 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.860 0.868 2.423 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.473 1.668 1.106 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.513 0.562 0.083 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -1.902 2.320 -1.303 1.00 0.00 H new ATOM 0 HE2 TYR A 17 2.070 1.218 -2.323 1.00 0.00 H new ATOM 0 HH TYR A 17 0.638 1.987 -3.731 1.00 0.00 H new ATOM 314 N ARG A 18 -1.903 -0.537 2.769 1.00 0.00 N ATOM 315 CA ARG A 18 -3.302 -0.742 2.436 1.00 0.00 C ATOM 316 C ARG A 18 -4.061 0.585 2.493 1.00 0.00 C ATOM 317 O ARG A 18 -3.881 1.369 3.424 1.00 0.00 O ATOM 318 CB ARG A 18 -3.957 -1.737 3.397 1.00 0.00 C ATOM 319 CG ARG A 18 -3.147 -3.033 3.480 1.00 0.00 C ATOM 320 CD ARG A 18 -3.186 -3.614 4.895 1.00 0.00 C ATOM 321 NE ARG A 18 -4.555 -4.075 5.215 1.00 0.00 N ATOM 322 CZ ARG A 18 -4.876 -4.786 6.317 1.00 0.00 C ATOM 323 NH1 ARG A 18 -3.926 -5.123 7.216 1.00 0.00 N ATOM 324 NH2 ARG A 18 -6.132 -5.146 6.503 1.00 0.00 N ATOM 0 H ARG A 18 -1.741 0.045 3.591 1.00 0.00 H new ATOM 0 HA ARG A 18 -3.346 -1.147 1.425 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.039 -1.291 4.388 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.971 -1.958 3.062 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.545 -3.761 2.773 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.114 -2.840 3.191 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.485 -4.445 4.975 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.870 -2.860 5.616 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.303 -3.841 4.562 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.958 -4.840 7.065 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.177 -5.660 8.046 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.843 -4.887 5.819 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.391 -5.683 7.330 1.00 0.00 H new ATOM 338 N ARG A 19 -4.895 0.797 1.485 1.00 0.00 N ATOM 339 CA ARG A 19 -5.682 2.016 1.408 1.00 0.00 C ATOM 340 C ARG A 19 -7.167 1.680 1.258 1.00 0.00 C ATOM 341 O ARG A 19 -7.519 0.569 0.866 1.00 0.00 O ATOM 342 CB ARG A 19 -5.240 2.883 0.227 1.00 0.00 C ATOM 343 CG ARG A 19 -3.906 3.571 0.521 1.00 0.00 C ATOM 344 CD ARG A 19 -3.822 4.928 -0.181 1.00 0.00 C ATOM 345 NE ARG A 19 -4.813 5.861 0.400 1.00 0.00 N ATOM 346 CZ ARG A 19 -4.709 7.206 0.345 1.00 0.00 C ATOM 347 NH1 ARG A 19 -3.656 7.788 -0.266 1.00 0.00 N ATOM 348 NH2 ARG A 19 -5.653 7.944 0.899 1.00 0.00 N ATOM 0 H ARG A 19 -5.043 0.145 0.715 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.523 2.572 2.332 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -5.146 2.266 -0.667 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.002 3.634 0.017 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.792 3.706 1.597 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.084 2.935 0.191 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.818 5.339 -0.076 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.007 4.807 -1.248 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.625 5.463 0.871 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.930 7.211 -0.691 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.586 8.805 -0.303 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.446 7.497 1.360 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.590 8.962 0.866 1.00 0.00 H new ATOM 362 N CYS A 20 -7.998 2.662 1.577 1.00 0.00 N ATOM 363 CA CYS A 20 -9.437 2.484 1.483 1.00 0.00 C ATOM 364 C CYS A 20 -9.989 3.537 0.521 1.00 0.00 C ATOM 365 O CYS A 20 -9.368 4.579 0.312 1.00 0.00 O ATOM 366 CB CYS A 20 -10.107 2.559 2.857 1.00 0.00 C ATOM 367 SG CYS A 20 -9.629 1.228 4.018 1.00 0.00 S ATOM 0 H CYS A 20 -7.702 3.583 1.901 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.659 1.489 1.097 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.867 3.521 3.310 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -11.188 2.532 2.720 1.00 0.00 H new ATOM 372 N TRP A 21 -11.149 3.230 -0.040 1.00 0.00 N ATOM 373 CA TRP A 21 -11.792 4.138 -0.976 1.00 0.00 C ATOM 374 C TRP A 21 -12.241 5.377 -0.200 1.00 0.00 C ATOM 375 O TRP A 21 -12.066 5.462 1.014 1.00 0.00 O ATOM 376 CB TRP A 21 -12.940 3.444 -1.711 1.00 0.00 C ATOM 377 CG TRP A 21 -14.318 3.706 -1.101 1.00 0.00 C ATOM 378 CD1 TRP A 21 -15.466 3.975 -1.739 1.00 0.00 C ATOM 379 CD2 TRP A 21 -14.649 3.714 0.304 1.00 0.00 C ATOM 380 NE1 TRP A 21 -16.508 4.154 -0.852 1.00 0.00 N ATOM 381 CE2 TRP A 21 -15.995 3.991 0.430 1.00 0.00 C ATOM 382 CE3 TRP A 21 -13.837 3.495 1.431 1.00 0.00 C ATOM 383 CZ2 TRP A 21 -16.648 4.074 1.666 1.00 0.00 C ATOM 384 CZ3 TRP A 21 -14.505 3.581 2.659 1.00 0.00 C ATOM 385 CH2 TRP A 21 -15.860 3.859 2.802 1.00 0.00 C ATOM 386 OXT TRP A 21 -12.785 6.311 -0.781 1.00 0.00 O ATOM 0 H TRP A 21 -11.661 2.365 0.135 1.00 0.00 H new ATOM 0 HA TRP A 21 -11.094 4.449 -1.754 1.00 0.00 H new ATOM 0 HB2 TRP A 21 -12.945 3.774 -2.750 1.00 0.00 H new ATOM 0 HB3 TRP A 21 -12.756 2.370 -1.719 1.00 0.00 H new ATOM 0 HD1 TRP A 21 -15.563 4.043 -2.812 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -17.476 4.367 -1.093 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -12.782 3.278 1.356 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -17.703 4.292 1.738 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -13.928 3.420 3.557 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -16.302 3.909 3.786 1.00 0.00 H new TER 397 TRP A 21