USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 231 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 Set 1.1: A 4 CYS SG : rot -13:sc= -0.956 USER MOD Set 1.2: A 19 CYS SG : rot 12:sc= -0.455 USER MOD Set 2.1: A 2 CYS SG : rot 25:sc= -1.74! USER MOD Set 2.2: A 9 CYS SG : rot 5:sc= -0.381! USER MOD Set 2.3: A 29 CYS SG : rot -12:sc= -0.616! USER MOD Set 2.4: A 30 CYS SG : rot -175:sc= -2.83! USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -160:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.216 X(o=-0.22,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.330 0.206 -1.716 1.00 0.00 N ATOM 2 CA ALA A 1 -3.802 0.462 -3.105 1.00 0.00 C ATOM 3 C ALA A 1 -4.138 -0.862 -3.778 1.00 0.00 C ATOM 4 O ALA A 1 -5.227 -1.034 -4.325 1.00 0.00 O ATOM 5 CB ALA A 1 -2.707 1.179 -3.892 1.00 0.00 C ATOM 0 H1 ALA A 1 -3.100 1.110 -1.255 1.00 0.00 H new ATOM 0 H2 ALA A 1 -4.078 -0.276 -1.178 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.481 -0.394 -1.743 1.00 0.00 H new ATOM 0 HA ALA A 1 -4.693 1.089 -3.078 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.053 1.366 -4.909 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.473 2.127 -3.408 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.813 0.556 -3.922 1.00 0.00 H new ATOM 13 N CYS A 2 -3.196 -1.797 -3.738 1.00 0.00 N ATOM 14 CA CYS A 2 -3.405 -3.103 -4.352 1.00 0.00 C ATOM 15 C CYS A 2 -2.492 -4.141 -3.721 1.00 0.00 C ATOM 16 O CYS A 2 -1.401 -3.816 -3.252 1.00 0.00 O ATOM 17 CB CYS A 2 -3.120 -3.025 -5.853 1.00 0.00 C ATOM 18 SG CYS A 2 -1.452 -2.372 -6.115 1.00 0.00 S ATOM 0 H CYS A 2 -2.287 -1.677 -3.291 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.442 -3.397 -4.191 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.210 -4.013 -6.303 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.854 -2.384 -6.341 1.00 0.00 H new ATOM 0 HG CYS A 2 -0.722 -2.612 -5.066 1.00 0.00 H new ATOM 24 N TYR A 3 -2.932 -5.399 -3.717 1.00 0.00 N ATOM 25 CA TYR A 3 -2.125 -6.474 -3.145 1.00 0.00 C ATOM 26 C TYR A 3 -2.198 -7.732 -4.002 1.00 0.00 C ATOM 27 O TYR A 3 -2.690 -8.773 -3.566 1.00 0.00 O ATOM 28 CB TYR A 3 -2.622 -6.781 -1.734 1.00 0.00 C ATOM 29 CG TYR A 3 -4.129 -6.862 -1.743 1.00 0.00 C ATOM 30 CD1 TYR A 3 -4.888 -5.687 -1.723 1.00 0.00 C ATOM 31 CD2 TYR A 3 -4.767 -8.109 -1.777 1.00 0.00 C ATOM 32 CE1 TYR A 3 -6.285 -5.757 -1.734 1.00 0.00 C ATOM 33 CE2 TYR A 3 -6.164 -8.179 -1.789 1.00 0.00 C ATOM 34 CZ TYR A 3 -6.923 -7.003 -1.768 1.00 0.00 C ATOM 35 OH TYR A 3 -8.300 -7.072 -1.779 1.00 0.00 O ATOM 0 H TYR A 3 -3.830 -5.695 -4.098 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.086 -6.148 -3.111 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.198 -7.722 -1.383 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.292 -6.005 -1.043 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.395 -4.726 -1.699 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -4.180 -9.016 -1.794 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.871 -4.850 -1.716 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -6.657 -9.140 -1.814 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.580 -8.011 -1.804 1.00 0.00 H new ATOM 45 N CYS A 4 -1.655 -7.634 -5.209 1.00 0.00 N ATOM 46 CA CYS A 4 -1.604 -8.770 -6.120 1.00 0.00 C ATOM 47 C CYS A 4 -0.445 -8.591 -7.085 1.00 0.00 C ATOM 48 O CYS A 4 0.215 -7.554 -7.083 1.00 0.00 O ATOM 49 CB CYS A 4 -2.940 -8.972 -6.866 1.00 0.00 C ATOM 50 SG CYS A 4 -3.771 -10.469 -6.234 1.00 0.00 S ATOM 0 H CYS A 4 -1.243 -6.778 -5.580 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.441 -9.676 -5.537 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.581 -8.101 -6.727 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.760 -9.068 -7.937 1.00 0.00 H new ATOM 0 HG CYS A 4 -2.936 -11.157 -5.513 1.00 0.00 H new ATOM 56 N ARG A 5 -0.204 -9.603 -7.904 1.00 0.00 N ATOM 57 CA ARG A 5 0.878 -9.548 -8.875 1.00 0.00 C ATOM 58 C ARG A 5 0.315 -9.188 -10.221 1.00 0.00 C ATOM 59 O ARG A 5 -0.459 -9.937 -10.820 1.00 0.00 O ATOM 60 CB ARG A 5 1.543 -10.904 -8.979 1.00 0.00 C ATOM 61 CG ARG A 5 2.742 -10.843 -9.898 1.00 0.00 C ATOM 62 CD ARG A 5 3.421 -12.204 -9.868 1.00 0.00 C ATOM 63 NE ARG A 5 2.522 -13.225 -10.399 1.00 0.00 N ATOM 64 CZ ARG A 5 2.493 -13.515 -11.693 1.00 0.00 C ATOM 65 NH1 ARG A 5 3.237 -12.843 -12.528 1.00 0.00 N ATOM 66 NH2 ARG A 5 1.706 -14.460 -12.133 1.00 0.00 N ATOM 0 H ARG A 5 -0.741 -10.470 -7.916 1.00 0.00 H new ATOM 0 HA ARG A 5 1.607 -8.803 -8.556 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.854 -11.239 -7.989 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.829 -11.637 -9.354 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.433 -10.593 -10.913 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.433 -10.064 -9.574 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.338 -12.175 -10.456 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.706 -12.455 -8.846 1.00 0.00 H new ATOM 0 HE ARG A 5 1.903 -13.726 -9.761 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.840 -12.095 -12.186 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.215 -13.065 -13.523 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.114 -14.975 -11.482 1.00 0.00 H new ATOM 0 HH22 ARG A 5 1.684 -14.683 -13.128 1.00 0.00 H new ATOM 80 N ILE A 6 0.710 -8.034 -10.686 1.00 0.00 N ATOM 81 CA ILE A 6 0.262 -7.535 -11.965 1.00 0.00 C ATOM 82 C ILE A 6 1.473 -6.947 -12.648 1.00 0.00 C ATOM 83 O ILE A 6 2.215 -6.210 -12.011 1.00 0.00 O ATOM 84 CB ILE A 6 -0.839 -6.453 -11.776 1.00 0.00 C ATOM 85 CG1 ILE A 6 -1.112 -6.230 -10.276 1.00 0.00 C ATOM 86 CG2 ILE A 6 -2.141 -6.915 -12.442 1.00 0.00 C ATOM 87 CD1 ILE A 6 0.113 -5.621 -9.571 1.00 0.00 C ATOM 0 H ILE A 6 1.350 -7.412 -10.193 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.175 -8.334 -12.564 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.493 -5.525 -12.231 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -1.970 -5.569 -10.154 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.371 -7.179 -9.806 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.909 -6.153 -12.307 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.969 -7.072 -13.507 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.471 -7.848 -11.986 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.110 -5.475 -8.514 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.964 -6.295 -9.673 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.355 -4.661 -10.026 1.00 0.00 H new ATOM 99 N PRO A 7 1.718 -7.240 -13.893 1.00 0.00 N ATOM 100 CA PRO A 7 2.904 -6.670 -14.565 1.00 0.00 C ATOM 101 C PRO A 7 3.006 -5.159 -14.298 1.00 0.00 C ATOM 102 O PRO A 7 2.526 -4.337 -15.077 1.00 0.00 O ATOM 103 CB PRO A 7 2.656 -6.974 -16.041 1.00 0.00 C ATOM 104 CG PRO A 7 1.744 -8.161 -16.082 1.00 0.00 C ATOM 105 CD PRO A 7 0.934 -8.129 -14.786 1.00 0.00 C ATOM 0 HA PRO A 7 3.847 -7.087 -14.211 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.203 -6.119 -16.543 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.593 -7.186 -16.556 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.088 -8.116 -16.951 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.315 -9.086 -16.160 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.071 -7.741 -14.953 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.824 -9.126 -14.360 1.00 0.00 H new ATOM 113 N ALA A 8 3.621 -4.819 -13.164 1.00 0.00 N ATOM 114 CA ALA A 8 3.783 -3.432 -12.743 1.00 0.00 C ATOM 115 C ALA A 8 5.052 -3.297 -11.922 1.00 0.00 C ATOM 116 O ALA A 8 5.901 -4.180 -11.952 1.00 0.00 O ATOM 117 CB ALA A 8 2.576 -2.965 -11.918 1.00 0.00 C ATOM 0 H ALA A 8 4.019 -5.498 -12.515 1.00 0.00 H new ATOM 0 HA ALA A 8 3.852 -2.805 -13.632 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.721 -1.928 -11.616 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.671 -3.044 -12.520 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.478 -3.591 -11.031 1.00 0.00 H new ATOM 123 N CYS A 9 5.182 -2.182 -11.210 1.00 0.00 N ATOM 124 CA CYS A 9 6.363 -1.935 -10.383 1.00 0.00 C ATOM 125 C CYS A 9 6.571 -3.060 -9.367 1.00 0.00 C ATOM 126 O CYS A 9 6.410 -2.856 -8.164 1.00 0.00 O ATOM 127 CB CYS A 9 6.179 -0.623 -9.628 1.00 0.00 C ATOM 128 SG CYS A 9 4.739 -0.774 -8.535 1.00 0.00 S ATOM 0 H CYS A 9 4.487 -1.436 -11.187 1.00 0.00 H new ATOM 0 HA CYS A 9 7.234 -1.887 -11.036 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.072 -0.394 -9.046 1.00 0.00 H new ATOM 0 HB3 CYS A 9 6.036 0.199 -10.329 1.00 0.00 H new ATOM 0 HG CYS A 9 4.277 -1.988 -8.591 1.00 0.00 H new ATOM 134 N ILE A 10 6.932 -4.241 -9.853 1.00 0.00 N ATOM 135 CA ILE A 10 7.157 -5.386 -8.979 1.00 0.00 C ATOM 136 C ILE A 10 8.417 -5.178 -8.144 1.00 0.00 C ATOM 137 O ILE A 10 8.551 -5.739 -7.055 1.00 0.00 O ATOM 138 CB ILE A 10 7.285 -6.663 -9.829 1.00 0.00 C ATOM 139 CG1 ILE A 10 5.925 -7.000 -10.480 1.00 0.00 C ATOM 140 CG2 ILE A 10 7.759 -7.836 -8.961 1.00 0.00 C ATOM 141 CD1 ILE A 10 5.039 -7.803 -9.520 1.00 0.00 C ATOM 0 H ILE A 10 7.075 -4.431 -10.845 1.00 0.00 H new ATOM 0 HA ILE A 10 6.310 -5.489 -8.301 1.00 0.00 H new ATOM 0 HB ILE A 10 8.022 -6.491 -10.613 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.416 -6.079 -10.765 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.087 -7.571 -11.394 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.845 -8.732 -9.576 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.731 -7.599 -8.528 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.039 -8.012 -8.162 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.088 -8.027 -10.004 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.540 -8.734 -9.256 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.859 -7.219 -8.617 1.00 0.00 H new ATOM 153 N ALA A 11 9.336 -4.365 -8.658 1.00 0.00 N ATOM 154 CA ALA A 11 10.583 -4.085 -7.953 1.00 0.00 C ATOM 155 C ALA A 11 10.331 -3.157 -6.771 1.00 0.00 C ATOM 156 O ALA A 11 9.233 -2.628 -6.607 1.00 0.00 O ATOM 157 CB ALA A 11 11.589 -3.430 -8.901 1.00 0.00 C ATOM 0 H ALA A 11 9.241 -3.891 -9.556 1.00 0.00 H new ATOM 0 HA ALA A 11 10.987 -5.029 -7.588 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.515 -3.226 -8.364 1.00 0.00 H new ATOM 0 HB2 ALA A 11 11.794 -4.101 -9.735 1.00 0.00 H new ATOM 0 HB3 ALA A 11 11.176 -2.495 -9.281 1.00 0.00 H new ATOM 163 N GLY A 12 11.357 -2.966 -5.946 1.00 0.00 N ATOM 164 CA GLY A 12 11.244 -2.101 -4.773 1.00 0.00 C ATOM 165 C GLY A 12 10.902 -2.922 -3.536 1.00 0.00 C ATOM 166 O GLY A 12 11.080 -2.466 -2.406 1.00 0.00 O ATOM 0 H GLY A 12 12.274 -3.397 -6.067 1.00 0.00 H new ATOM 0 HA2 GLY A 12 12.182 -1.568 -4.615 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.474 -1.348 -4.942 1.00 0.00 H new ATOM 170 N GLU A 13 10.413 -4.140 -3.758 1.00 0.00 N ATOM 171 CA GLU A 13 10.053 -5.019 -2.653 1.00 0.00 C ATOM 172 C GLU A 13 9.976 -6.471 -3.136 1.00 0.00 C ATOM 173 O GLU A 13 9.867 -6.725 -4.336 1.00 0.00 O ATOM 174 CB GLU A 13 8.712 -4.576 -2.062 1.00 0.00 C ATOM 175 CG GLU A 13 8.477 -5.286 -0.729 1.00 0.00 C ATOM 176 CD GLU A 13 7.211 -4.754 -0.072 1.00 0.00 C ATOM 177 OE1 GLU A 13 6.729 -3.722 -0.508 1.00 0.00 O ATOM 178 OE2 GLU A 13 6.739 -5.387 0.859 1.00 0.00 O ATOM 0 H GLU A 13 10.259 -4.536 -4.685 1.00 0.00 H new ATOM 0 HA GLU A 13 10.818 -4.957 -1.879 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.707 -3.496 -1.916 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.904 -4.807 -2.756 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.389 -6.360 -0.890 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.331 -5.132 -0.070 1.00 0.00 H new ATOM 185 N ARG A 14 10.050 -7.422 -2.200 1.00 0.00 N ATOM 186 CA ARG A 14 10.005 -8.849 -2.548 1.00 0.00 C ATOM 187 C ARG A 14 8.635 -9.448 -2.236 1.00 0.00 C ATOM 188 O ARG A 14 7.889 -8.931 -1.406 1.00 0.00 O ATOM 189 CB ARG A 14 11.069 -9.614 -1.751 1.00 0.00 C ATOM 190 CG ARG A 14 12.465 -9.032 -2.012 1.00 0.00 C ATOM 191 CD ARG A 14 13.023 -9.547 -3.347 1.00 0.00 C ATOM 192 NE ARG A 14 14.395 -9.077 -3.539 1.00 0.00 N ATOM 193 CZ ARG A 14 14.658 -7.935 -4.175 1.00 0.00 C ATOM 194 NH1 ARG A 14 13.680 -7.193 -4.614 1.00 0.00 N ATOM 195 NH2 ARG A 14 15.895 -7.555 -4.355 1.00 0.00 N ATOM 0 H ARG A 14 10.141 -7.234 -1.202 1.00 0.00 H new ATOM 0 HA ARG A 14 10.197 -8.938 -3.617 1.00 0.00 H new ATOM 0 HB2 ARG A 14 10.841 -9.561 -0.686 1.00 0.00 H new ATOM 0 HB3 ARG A 14 11.051 -10.668 -2.029 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.414 -7.943 -2.028 1.00 0.00 H new ATOM 0 HG3 ARG A 14 13.138 -9.307 -1.200 1.00 0.00 H new ATOM 0 HD2 ARG A 14 12.999 -10.637 -3.363 1.00 0.00 H new ATOM 0 HD3 ARG A 14 12.395 -9.202 -4.169 1.00 0.00 H new ATOM 0 HE ARG A 14 15.168 -9.636 -3.178 1.00 0.00 H new ATOM 0 HH11 ARG A 14 12.714 -7.486 -4.471 1.00 0.00 H new ATOM 0 HH12 ARG A 14 13.881 -6.319 -5.100 1.00 0.00 H new ATOM 0 HH21 ARG A 14 16.661 -8.132 -4.009 1.00 0.00 H new ATOM 0 HH22 ARG A 14 16.094 -6.681 -4.842 1.00 0.00 H new ATOM 209 N ARG A 15 8.319 -10.550 -2.913 1.00 0.00 N ATOM 210 CA ARG A 15 7.043 -11.235 -2.716 1.00 0.00 C ATOM 211 C ARG A 15 7.114 -12.184 -1.520 1.00 0.00 C ATOM 212 O ARG A 15 8.120 -12.859 -1.311 1.00 0.00 O ATOM 213 CB ARG A 15 6.696 -12.028 -3.976 1.00 0.00 C ATOM 214 CG ARG A 15 7.812 -13.018 -4.293 1.00 0.00 C ATOM 215 CD ARG A 15 7.469 -13.758 -5.586 1.00 0.00 C ATOM 216 NE ARG A 15 6.287 -14.587 -5.389 1.00 0.00 N ATOM 217 CZ ARG A 15 6.355 -15.725 -4.711 1.00 0.00 C ATOM 218 NH1 ARG A 15 7.493 -16.108 -4.199 1.00 0.00 N ATOM 219 NH2 ARG A 15 5.286 -16.456 -4.549 1.00 0.00 N ATOM 0 H ARG A 15 8.929 -10.988 -3.603 1.00 0.00 H new ATOM 0 HA ARG A 15 6.273 -10.489 -2.520 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.756 -12.561 -3.833 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.553 -11.348 -4.816 1.00 0.00 H new ATOM 0 HG2 ARG A 15 8.761 -12.493 -4.400 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.930 -13.727 -3.474 1.00 0.00 H new ATOM 0 HD2 ARG A 15 7.291 -13.042 -6.388 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.311 -14.378 -5.894 1.00 0.00 H new ATOM 0 HE ARG A 15 5.393 -14.287 -5.779 1.00 0.00 H new ATOM 0 HH11 ARG A 15 8.326 -15.533 -4.321 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.549 -16.983 -3.677 1.00 0.00 H new ATOM 0 HH21 ARG A 15 4.396 -16.153 -4.944 1.00 0.00 H new ATOM 0 HH22 ARG A 15 5.341 -17.331 -4.027 1.00 0.00 H new ATOM 233 N TYR A 16 6.036 -12.233 -0.735 1.00 0.00 N ATOM 234 CA TYR A 16 5.984 -13.108 0.440 1.00 0.00 C ATOM 235 C TYR A 16 4.568 -13.620 0.665 1.00 0.00 C ATOM 236 O TYR A 16 4.154 -14.608 0.062 1.00 0.00 O ATOM 237 CB TYR A 16 6.458 -12.345 1.683 1.00 0.00 C ATOM 238 CG TYR A 16 6.319 -13.227 2.906 1.00 0.00 C ATOM 239 CD1 TYR A 16 7.198 -14.300 3.099 1.00 0.00 C ATOM 240 CD2 TYR A 16 5.311 -12.973 3.848 1.00 0.00 C ATOM 241 CE1 TYR A 16 7.071 -15.117 4.228 1.00 0.00 C ATOM 242 CE2 TYR A 16 5.185 -13.791 4.977 1.00 0.00 C ATOM 243 CZ TYR A 16 6.063 -14.863 5.167 1.00 0.00 C ATOM 244 OH TYR A 16 5.937 -15.669 6.280 1.00 0.00 O ATOM 0 H TYR A 16 5.192 -11.681 -0.889 1.00 0.00 H new ATOM 0 HA TYR A 16 6.642 -13.959 0.264 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.497 -12.039 1.560 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.870 -11.436 1.810 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.975 -14.497 2.375 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.632 -12.146 3.702 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.750 -15.944 4.375 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.409 -13.594 5.702 1.00 0.00 H new ATOM 0 HH TYR A 16 5.189 -15.354 6.829 1.00 0.00 H new ATOM 254 N GLY A 17 3.824 -12.937 1.529 1.00 0.00 N ATOM 255 CA GLY A 17 2.448 -13.331 1.805 1.00 0.00 C ATOM 256 C GLY A 17 1.640 -13.263 0.517 1.00 0.00 C ATOM 257 O GLY A 17 0.896 -12.311 0.293 1.00 0.00 O ATOM 0 H GLY A 17 4.146 -12.118 2.044 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.421 -14.342 2.212 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.012 -12.673 2.557 1.00 0.00 H new ATOM 261 N THR A 18 1.816 -14.262 -0.342 1.00 0.00 N ATOM 262 CA THR A 18 1.116 -14.282 -1.620 1.00 0.00 C ATOM 263 C THR A 18 -0.321 -14.769 -1.458 1.00 0.00 C ATOM 264 O THR A 18 -0.672 -15.361 -0.439 1.00 0.00 O ATOM 265 CB THR A 18 1.855 -15.188 -2.610 1.00 0.00 C ATOM 266 OG1 THR A 18 1.860 -16.517 -2.106 1.00 0.00 O ATOM 267 CG2 THR A 18 3.307 -14.710 -2.802 1.00 0.00 C ATOM 0 H THR A 18 2.430 -15.060 -0.179 1.00 0.00 H new ATOM 0 HA THR A 18 1.092 -13.262 -2.003 1.00 0.00 H new ATOM 0 HB THR A 18 1.346 -15.151 -3.573 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.574 -17.029 -2.540 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.816 -15.366 -3.508 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.306 -13.691 -3.189 1.00 0.00 H new ATOM 0 HG23 THR A 18 3.828 -14.734 -1.845 1.00 0.00 H new ATOM 275 N CYS A 19 -1.148 -14.521 -2.480 1.00 0.00 N ATOM 276 CA CYS A 19 -2.555 -14.943 -2.460 1.00 0.00 C ATOM 277 C CYS A 19 -2.830 -15.917 -3.604 1.00 0.00 C ATOM 278 O CYS A 19 -2.547 -15.617 -4.764 1.00 0.00 O ATOM 279 CB CYS A 19 -3.479 -13.717 -2.574 1.00 0.00 C ATOM 280 SG CYS A 19 -3.512 -13.089 -4.280 1.00 0.00 S ATOM 0 H CYS A 19 -0.869 -14.031 -3.330 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.756 -15.447 -1.515 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.488 -13.986 -2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.135 -12.933 -1.900 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.950 -13.954 -5.072 1.00 0.00 H new ATOM 286 N ILE A 20 -3.381 -17.090 -3.276 1.00 0.00 N ATOM 287 CA ILE A 20 -3.681 -18.092 -4.300 1.00 0.00 C ATOM 288 C ILE A 20 -5.057 -17.831 -4.891 1.00 0.00 C ATOM 289 O ILE A 20 -6.075 -18.223 -4.320 1.00 0.00 O ATOM 290 CB ILE A 20 -3.657 -19.510 -3.711 1.00 0.00 C ATOM 291 CG1 ILE A 20 -2.283 -19.807 -3.066 1.00 0.00 C ATOM 292 CG2 ILE A 20 -3.915 -20.516 -4.841 1.00 0.00 C ATOM 293 CD1 ILE A 20 -2.299 -19.416 -1.584 1.00 0.00 C ATOM 0 H ILE A 20 -3.625 -17.365 -2.325 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.918 -18.017 -5.074 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.427 -19.593 -2.943 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.047 -20.866 -3.168 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.501 -19.254 -3.587 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.901 -21.528 -4.437 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.889 -20.318 -5.289 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.139 -20.417 -5.600 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -1.326 -19.630 -1.141 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.514 -18.352 -1.491 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.068 -19.988 -1.065 1.00 0.00 H new ATOM 305 N TYR A 21 -5.077 -17.162 -6.036 1.00 0.00 N ATOM 306 CA TYR A 21 -6.331 -16.841 -6.711 1.00 0.00 C ATOM 307 C TYR A 21 -6.142 -16.863 -8.225 1.00 0.00 C ATOM 308 O TYR A 21 -5.094 -16.468 -8.731 1.00 0.00 O ATOM 309 CB TYR A 21 -6.804 -15.457 -6.268 1.00 0.00 C ATOM 310 CG TYR A 21 -7.318 -15.528 -4.849 1.00 0.00 C ATOM 311 CD1 TYR A 21 -6.423 -15.487 -3.775 1.00 0.00 C ATOM 312 CD2 TYR A 21 -8.693 -15.635 -4.611 1.00 0.00 C ATOM 313 CE1 TYR A 21 -6.903 -15.554 -2.461 1.00 0.00 C ATOM 314 CE2 TYR A 21 -9.173 -15.702 -3.298 1.00 0.00 C ATOM 315 CZ TYR A 21 -8.278 -15.661 -2.223 1.00 0.00 C ATOM 316 OH TYR A 21 -8.751 -15.728 -0.928 1.00 0.00 O ATOM 0 H TYR A 21 -4.241 -16.831 -6.518 1.00 0.00 H new ATOM 0 HA TYR A 21 -7.079 -17.587 -6.444 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.983 -14.743 -6.333 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.590 -15.100 -6.933 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -5.362 -15.404 -3.959 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -9.384 -15.666 -5.441 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -6.212 -15.523 -1.631 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -10.234 -15.785 -3.114 1.00 0.00 H new ATOM 0 HH TYR A 21 -9.728 -15.798 -0.940 1.00 0.00 H new ATOM 326 N GLN A 22 -7.162 -17.323 -8.945 1.00 0.00 N ATOM 327 CA GLN A 22 -7.085 -17.386 -10.402 1.00 0.00 C ATOM 328 C GLN A 22 -5.798 -18.079 -10.842 1.00 0.00 C ATOM 329 O GLN A 22 -5.400 -17.991 -12.004 1.00 0.00 O ATOM 330 CB GLN A 22 -7.134 -15.971 -10.989 1.00 0.00 C ATOM 331 CG GLN A 22 -8.513 -15.352 -10.741 1.00 0.00 C ATOM 332 CD GLN A 22 -9.576 -16.102 -11.536 1.00 0.00 C ATOM 333 OE1 GLN A 22 -9.448 -16.261 -12.750 1.00 0.00 O ATOM 334 NE2 GLN A 22 -10.623 -16.579 -10.921 1.00 0.00 N ATOM 0 H GLN A 22 -8.042 -17.654 -8.549 1.00 0.00 H new ATOM 0 HA GLN A 22 -7.936 -17.961 -10.768 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -6.361 -15.352 -10.534 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.928 -16.004 -12.059 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.750 -15.388 -9.678 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.506 -14.301 -11.030 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -10.728 -16.447 -9.915 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -11.337 -17.084 -11.446 1.00 0.00 H new ATOM 343 N GLY A 23 -5.154 -18.772 -9.908 1.00 0.00 N ATOM 344 CA GLY A 23 -3.916 -19.480 -10.215 1.00 0.00 C ATOM 345 C GLY A 23 -2.739 -18.514 -10.320 1.00 0.00 C ATOM 346 O GLY A 23 -1.755 -18.795 -11.006 1.00 0.00 O ATOM 0 H GLY A 23 -5.465 -18.858 -8.941 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.715 -20.219 -9.440 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.028 -20.024 -11.153 1.00 0.00 H new ATOM 350 N ARG A 24 -2.847 -17.372 -9.641 1.00 0.00 N ATOM 351 CA ARG A 24 -1.789 -16.358 -9.666 1.00 0.00 C ATOM 352 C ARG A 24 -1.389 -15.950 -8.247 1.00 0.00 C ATOM 353 O ARG A 24 -2.235 -15.820 -7.363 1.00 0.00 O ATOM 354 CB ARG A 24 -2.285 -15.124 -10.426 1.00 0.00 C ATOM 355 CG ARG A 24 -2.474 -15.477 -11.903 1.00 0.00 C ATOM 356 CD ARG A 24 -3.006 -14.259 -12.657 1.00 0.00 C ATOM 357 NE ARG A 24 -3.214 -14.590 -14.063 1.00 0.00 N ATOM 358 CZ ARG A 24 -3.726 -13.703 -14.908 1.00 0.00 C ATOM 359 NH1 ARG A 24 -4.041 -12.509 -14.487 1.00 0.00 N ATOM 360 NH2 ARG A 24 -3.911 -14.025 -16.160 1.00 0.00 N ATOM 0 H ARG A 24 -3.654 -17.125 -9.068 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.917 -16.781 -10.165 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.226 -14.776 -10.001 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -1.569 -14.309 -10.325 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.526 -15.799 -12.335 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -3.169 -16.311 -12.002 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.944 -13.927 -12.211 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.301 -13.432 -12.571 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.962 -15.518 -14.402 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.894 -12.258 -13.509 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -4.434 -11.827 -15.135 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.662 -14.958 -16.489 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.304 -13.344 -16.809 1.00 0.00 H new ATOM 374 N LEU A 25 -0.088 -15.745 -8.044 1.00 0.00 N ATOM 375 CA LEU A 25 0.438 -15.340 -6.735 1.00 0.00 C ATOM 376 C LEU A 25 0.461 -13.809 -6.614 1.00 0.00 C ATOM 377 O LEU A 25 0.479 -13.101 -7.617 1.00 0.00 O ATOM 378 CB LEU A 25 1.870 -15.873 -6.549 1.00 0.00 C ATOM 379 CG LEU A 25 1.891 -17.416 -6.526 1.00 0.00 C ATOM 380 CD1 LEU A 25 1.039 -17.948 -5.361 1.00 0.00 C ATOM 381 CD2 LEU A 25 1.370 -17.979 -7.863 1.00 0.00 C ATOM 0 H LEU A 25 0.623 -15.852 -8.767 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.214 -15.756 -5.966 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.504 -15.510 -7.358 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.287 -15.487 -5.619 1.00 0.00 H new ATOM 0 HG LEU A 25 2.921 -17.744 -6.384 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.065 -19.038 -5.359 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.438 -17.574 -4.418 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.010 -17.610 -5.479 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.391 -19.068 -7.832 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.347 -17.640 -8.027 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.003 -17.627 -8.677 1.00 0.00 H new ATOM 393 N TRP A 26 0.470 -13.312 -5.371 1.00 0.00 N ATOM 394 CA TRP A 26 0.508 -11.864 -5.108 1.00 0.00 C ATOM 395 C TRP A 26 1.916 -11.448 -4.705 1.00 0.00 C ATOM 396 O TRP A 26 2.387 -11.821 -3.633 1.00 0.00 O ATOM 397 CB TRP A 26 -0.481 -11.518 -3.962 1.00 0.00 C ATOM 398 CG TRP A 26 -0.121 -10.248 -3.229 1.00 0.00 C ATOM 399 CD1 TRP A 26 0.438 -9.151 -3.781 1.00 0.00 C ATOM 400 CD2 TRP A 26 -0.312 -9.940 -1.816 1.00 0.00 C ATOM 401 NE1 TRP A 26 0.612 -8.188 -2.795 1.00 0.00 N ATOM 402 CE2 TRP A 26 0.165 -8.631 -1.567 1.00 0.00 C ATOM 403 CE3 TRP A 26 -0.845 -10.666 -0.735 1.00 0.00 C ATOM 404 CZ2 TRP A 26 0.112 -8.063 -0.290 1.00 0.00 C ATOM 405 CZ3 TRP A 26 -0.901 -10.098 0.549 1.00 0.00 C ATOM 406 CH2 TRP A 26 -0.423 -8.799 0.770 1.00 0.00 C ATOM 0 H TRP A 26 0.452 -13.889 -4.530 1.00 0.00 H new ATOM 0 HA TRP A 26 0.220 -11.329 -6.013 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.485 -11.420 -4.375 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -0.508 -12.345 -3.252 1.00 0.00 H new ATOM 0 HD1 TRP A 26 0.707 -9.040 -4.821 1.00 0.00 H new ATOM 0 HE1 TRP A 26 1.020 -7.267 -2.959 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -1.214 -11.668 -0.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 0.482 -7.062 -0.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -1.314 -10.665 1.370 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -0.468 -8.367 1.759 1.00 0.00 H new ATOM 417 N ALA A 27 2.574 -10.639 -5.533 1.00 0.00 N ATOM 418 CA ALA A 27 3.903 -10.155 -5.177 1.00 0.00 C ATOM 419 C ALA A 27 3.722 -8.866 -4.404 1.00 0.00 C ATOM 420 O ALA A 27 2.734 -8.170 -4.585 1.00 0.00 O ATOM 421 CB ALA A 27 4.773 -9.909 -6.415 1.00 0.00 C ATOM 0 H ALA A 27 2.219 -10.312 -6.432 1.00 0.00 H new ATOM 0 HA ALA A 27 4.416 -10.908 -4.578 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.754 -9.549 -6.105 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.887 -10.840 -6.971 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.298 -9.163 -7.051 1.00 0.00 H new ATOM 427 N PHE A 28 4.644 -8.527 -3.535 1.00 0.00 N ATOM 428 CA PHE A 28 4.463 -7.310 -2.767 1.00 0.00 C ATOM 429 C PHE A 28 4.765 -6.114 -3.666 1.00 0.00 C ATOM 430 O PHE A 28 5.919 -5.798 -3.954 1.00 0.00 O ATOM 431 CB PHE A 28 5.388 -7.357 -1.545 1.00 0.00 C ATOM 432 CG PHE A 28 4.794 -6.583 -0.379 1.00 0.00 C ATOM 433 CD1 PHE A 28 4.437 -5.238 -0.533 1.00 0.00 C ATOM 434 CD2 PHE A 28 4.619 -7.213 0.865 1.00 0.00 C ATOM 435 CE1 PHE A 28 3.909 -4.524 0.550 1.00 0.00 C ATOM 436 CE2 PHE A 28 4.094 -6.495 1.947 1.00 0.00 C ATOM 437 CZ PHE A 28 3.739 -5.152 1.789 1.00 0.00 C ATOM 0 H PHE A 28 5.498 -9.051 -3.343 1.00 0.00 H new ATOM 0 HA PHE A 28 3.437 -7.215 -2.411 1.00 0.00 H new ATOM 0 HB2 PHE A 28 5.554 -8.393 -1.251 1.00 0.00 H new ATOM 0 HB3 PHE A 28 6.361 -6.939 -1.805 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.569 -4.751 -1.488 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.890 -8.251 0.987 1.00 0.00 H new ATOM 0 HE1 PHE A 28 3.633 -3.487 0.429 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.963 -6.979 2.904 1.00 0.00 H new ATOM 0 HZ PHE A 28 3.333 -4.599 2.623 1.00 0.00 H new ATOM 447 N CYS A 29 3.681 -5.475 -4.121 1.00 0.00 N ATOM 448 CA CYS A 29 3.760 -4.324 -5.019 1.00 0.00 C ATOM 449 C CYS A 29 3.388 -3.042 -4.273 1.00 0.00 C ATOM 450 O CYS A 29 2.655 -3.084 -3.287 1.00 0.00 O ATOM 451 CB CYS A 29 2.808 -4.527 -6.202 1.00 0.00 C ATOM 452 SG CYS A 29 3.218 -3.322 -7.498 1.00 0.00 S ATOM 0 H CYS A 29 2.728 -5.743 -3.876 1.00 0.00 H new ATOM 0 HA CYS A 29 4.782 -4.233 -5.386 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.898 -5.542 -6.589 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.774 -4.399 -5.881 1.00 0.00 H new ATOM 0 HG CYS A 29 4.023 -2.423 -7.015 1.00 0.00 H new ATOM 458 N CYS A 30 3.906 -1.909 -4.745 1.00 0.00 N ATOM 459 CA CYS A 30 3.628 -0.621 -4.110 1.00 0.00 C ATOM 460 C CYS A 30 4.373 -0.510 -2.781 1.00 0.00 C ATOM 461 O CYS A 30 4.116 -1.328 -1.914 1.00 0.00 O ATOM 462 CB CYS A 30 2.120 -0.456 -3.876 1.00 0.00 C ATOM 463 SG CYS A 30 1.210 -1.248 -5.226 1.00 0.00 S ATOM 464 OXT CYS A 30 5.185 0.390 -2.651 1.00 0.00 O ATOM 0 H CYS A 30 4.517 -1.856 -5.560 1.00 0.00 H new ATOM 0 HA CYS A 30 3.972 0.171 -4.775 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.838 -0.902 -2.922 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.863 0.602 -3.821 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.061 -1.013 -5.089 1.00 0.00 H new TER 470 CYS A 30