USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 224 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 9 CYS SG : rot 23:sc= -0.557! USER MOD Set 1.2: A 29 CYS SG : rot -25:sc= -0.849! USER MOD Set 2.1: A 4 CYS SG : rot 102:sc= -5.3! USER MOD Set 2.2: A 19 CYS SG : rot 12:sc= -2.02! USER MOD Set 3.1: A 2 CYS SG : rot -55:sc= -1.64! USER MOD Set 3.2: A 30 CYS SG : rot -160:sc= -1.39! 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= -0.43 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -1.55 K(o=-1.5,f=-5!) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 -0.543 -3.735 0.435 1.00 0.00 N ATOM 14 CA CYS A 2 0.028 -4.369 -0.757 1.00 0.00 C ATOM 15 C CYS A 2 -1.040 -5.070 -1.548 1.00 0.00 C ATOM 16 O CYS A 2 -1.945 -5.696 -0.997 1.00 0.00 O ATOM 17 CB CYS A 2 1.104 -5.391 -0.362 1.00 0.00 C ATOM 18 SG CYS A 2 2.691 -4.536 -0.184 1.00 0.00 S ATOM 0 HA CYS A 2 0.476 -3.585 -1.367 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.833 -5.881 0.573 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.179 -6.171 -1.120 1.00 0.00 H new ATOM 0 HG CYS A 2 2.959 -3.887 -1.278 1.00 0.00 H new ATOM 24 N TYR A 3 -0.898 -4.995 -2.851 1.00 0.00 N ATOM 25 CA TYR A 3 -1.814 -5.658 -3.739 1.00 0.00 C ATOM 26 C TYR A 3 -1.233 -7.018 -4.068 1.00 0.00 C ATOM 27 O TYR A 3 -0.241 -7.442 -3.474 1.00 0.00 O ATOM 28 CB TYR A 3 -2.016 -4.821 -5.005 1.00 0.00 C ATOM 29 CG TYR A 3 -2.739 -3.547 -4.627 1.00 0.00 C ATOM 30 CD1 TYR A 3 -4.140 -3.522 -4.596 1.00 0.00 C ATOM 31 CD2 TYR A 3 -2.012 -2.396 -4.294 1.00 0.00 C ATOM 32 CE1 TYR A 3 -4.812 -2.348 -4.233 1.00 0.00 C ATOM 33 CE2 TYR A 3 -2.686 -1.223 -3.929 1.00 0.00 C ATOM 34 CZ TYR A 3 -4.085 -1.198 -3.900 1.00 0.00 C ATOM 35 OH TYR A 3 -4.749 -0.042 -3.539 1.00 0.00 O ATOM 0 H TYR A 3 -0.152 -4.478 -3.317 1.00 0.00 H new ATOM 0 HA TYR A 3 -2.791 -5.779 -3.270 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -1.055 -4.589 -5.463 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.594 -5.380 -5.741 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.702 -4.408 -4.852 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -0.932 -2.413 -4.319 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.892 -2.329 -4.210 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -2.125 -0.337 -3.670 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.096 0.661 -3.338 1.00 0.00 H new ATOM 45 N CYS A 4 -1.847 -7.694 -5.000 1.00 0.00 N ATOM 46 CA CYS A 4 -1.405 -9.013 -5.410 1.00 0.00 C ATOM 47 C CYS A 4 -0.358 -8.876 -6.514 1.00 0.00 C ATOM 48 O CYS A 4 0.045 -7.762 -6.836 1.00 0.00 O ATOM 49 CB CYS A 4 -2.607 -9.802 -5.883 1.00 0.00 C ATOM 50 SG CYS A 4 -2.256 -11.577 -5.828 1.00 0.00 S ATOM 0 H CYS A 4 -2.668 -7.353 -5.501 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.946 -9.543 -4.575 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.469 -9.575 -5.255 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.867 -9.507 -6.900 1.00 0.00 H new ATOM 0 HG CYS A 4 -2.824 -12.099 -4.782 1.00 0.00 H new ATOM 56 N ARG A 5 0.123 -9.992 -7.065 1.00 0.00 N ATOM 57 CA ARG A 5 1.150 -9.912 -8.106 1.00 0.00 C ATOM 58 C ARG A 5 0.506 -9.950 -9.464 1.00 0.00 C ATOM 59 O ARG A 5 -0.016 -10.969 -9.917 1.00 0.00 O ATOM 60 CB ARG A 5 2.111 -11.095 -8.033 1.00 0.00 C ATOM 61 CG ARG A 5 3.277 -10.916 -9.005 1.00 0.00 C ATOM 62 CD ARG A 5 4.108 -12.188 -8.948 1.00 0.00 C ATOM 63 NE ARG A 5 5.336 -12.062 -9.724 1.00 0.00 N ATOM 64 CZ ARG A 5 6.079 -13.135 -9.982 1.00 0.00 C ATOM 65 NH1 ARG A 5 5.673 -14.310 -9.585 1.00 0.00 N ATOM 66 NH2 ARG A 5 7.204 -13.021 -10.637 1.00 0.00 N ATOM 0 H ARG A 5 -0.171 -10.937 -6.817 1.00 0.00 H new ATOM 0 HA ARG A 5 1.694 -8.981 -7.949 1.00 0.00 H new ATOM 0 HB2 ARG A 5 2.492 -11.196 -7.017 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.577 -12.016 -8.266 1.00 0.00 H new ATOM 0 HG2 ARG A 5 2.911 -10.740 -10.017 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.879 -10.050 -8.729 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.354 -12.416 -7.911 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.521 -13.024 -9.328 1.00 0.00 H new ATOM 0 HE ARG A 5 5.627 -11.148 -10.070 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.791 -14.401 -9.080 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.237 -15.137 -9.779 1.00 0.00 H new ATOM 0 HH21 ARG A 5 7.519 -12.104 -10.955 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.768 -13.849 -10.831 1.00 0.00 H new ATOM 80 N ILE A 6 0.610 -8.825 -10.115 1.00 0.00 N ATOM 81 CA ILE A 6 0.121 -8.639 -11.450 1.00 0.00 C ATOM 82 C ILE A 6 1.312 -8.099 -12.210 1.00 0.00 C ATOM 83 O ILE A 6 1.966 -7.187 -11.712 1.00 0.00 O ATOM 84 CB ILE A 6 -1.021 -7.612 -11.463 1.00 0.00 C ATOM 85 CG1 ILE A 6 -0.740 -6.504 -10.416 1.00 0.00 C ATOM 86 CG2 ILE A 6 -2.357 -8.311 -11.159 1.00 0.00 C ATOM 87 CD1 ILE A 6 -1.319 -6.873 -9.049 1.00 0.00 C ATOM 0 H ILE A 6 1.048 -7.992 -9.721 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.274 -9.559 -11.881 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.084 -7.155 -12.450 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.335 -6.348 -10.328 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.172 -5.562 -10.755 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -3.163 -7.577 -11.170 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -2.550 -9.072 -11.915 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -2.307 -8.780 -10.176 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.106 -6.076 -8.336 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.398 -7.004 -9.134 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.867 -7.802 -8.701 1.00 0.00 H new ATOM 99 N PRO A 7 1.661 -8.609 -13.355 1.00 0.00 N ATOM 100 CA PRO A 7 2.845 -8.072 -14.059 1.00 0.00 C ATOM 101 C PRO A 7 2.797 -6.547 -14.077 1.00 0.00 C ATOM 102 O PRO A 7 2.127 -5.925 -14.906 1.00 0.00 O ATOM 103 CB PRO A 7 2.735 -8.673 -15.451 1.00 0.00 C ATOM 104 CG PRO A 7 1.950 -9.937 -15.285 1.00 0.00 C ATOM 105 CD PRO A 7 1.016 -9.709 -14.091 1.00 0.00 C ATOM 0 HA PRO A 7 3.794 -8.325 -13.586 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.234 -7.988 -16.135 1.00 0.00 H new ATOM 0 HB3 PRO A 7 3.721 -8.876 -15.869 1.00 0.00 H new ATOM 0 HG2 PRO A 7 1.381 -10.162 -16.187 1.00 0.00 H new ATOM 0 HG3 PRO A 7 2.611 -10.785 -15.105 1.00 0.00 H new ATOM 0 HD2 PRO A 7 0.010 -9.440 -14.414 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.925 -10.604 -13.476 1.00 0.00 H new ATOM 113 N ALA A 8 3.484 -5.970 -13.098 1.00 0.00 N ATOM 114 CA ALA A 8 3.523 -4.531 -12.904 1.00 0.00 C ATOM 115 C ALA A 8 4.816 -4.162 -12.202 1.00 0.00 C ATOM 116 O ALA A 8 5.738 -4.973 -12.154 1.00 0.00 O ATOM 117 CB ALA A 8 2.326 -4.095 -12.056 1.00 0.00 C ATOM 0 H ALA A 8 4.032 -6.493 -12.414 1.00 0.00 H new ATOM 0 HA ALA A 8 3.476 -4.026 -13.869 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.357 -3.015 -11.911 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.401 -4.367 -12.565 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.366 -4.592 -11.087 1.00 0.00 H new ATOM 123 N CYS A 9 4.883 -2.951 -11.661 1.00 0.00 N ATOM 124 CA CYS A 9 6.079 -2.508 -10.951 1.00 0.00 C ATOM 125 C CYS A 9 6.433 -3.507 -9.855 1.00 0.00 C ATOM 126 O CYS A 9 6.181 -3.264 -8.675 1.00 0.00 O ATOM 127 CB CYS A 9 5.828 -1.142 -10.319 1.00 0.00 C ATOM 128 SG CYS A 9 4.440 -1.266 -9.161 1.00 0.00 S ATOM 0 H CYS A 9 4.131 -2.263 -11.699 1.00 0.00 H new ATOM 0 HA CYS A 9 6.904 -2.438 -11.660 1.00 0.00 H new ATOM 0 HB2 CYS A 9 6.722 -0.799 -9.798 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.608 -0.406 -11.092 1.00 0.00 H new ATOM 0 HG CYS A 9 4.307 -2.500 -8.774 1.00 0.00 H new ATOM 134 N ILE A 10 7.001 -4.637 -10.252 1.00 0.00 N ATOM 135 CA ILE A 10 7.362 -5.673 -9.298 1.00 0.00 C ATOM 136 C ILE A 10 8.532 -5.214 -8.434 1.00 0.00 C ATOM 137 O ILE A 10 8.567 -5.468 -7.230 1.00 0.00 O ATOM 138 CB ILE A 10 7.714 -6.965 -10.049 1.00 0.00 C ATOM 139 CG1 ILE A 10 7.682 -8.155 -9.077 1.00 0.00 C ATOM 140 CG2 ILE A 10 9.114 -6.849 -10.667 1.00 0.00 C ATOM 141 CD1 ILE A 10 6.231 -8.502 -8.688 1.00 0.00 C ATOM 0 H ILE A 10 7.220 -4.858 -11.223 1.00 0.00 H new ATOM 0 HA ILE A 10 6.514 -5.868 -8.642 1.00 0.00 H new ATOM 0 HB ILE A 10 6.983 -7.123 -10.842 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.157 -9.021 -9.538 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.256 -7.916 -8.182 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.355 -7.770 -11.198 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.135 -6.012 -11.365 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.847 -6.682 -9.878 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.231 -9.347 -7.999 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.768 -7.641 -8.206 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.667 -8.764 -9.583 1.00 0.00 H new ATOM 153 N ALA A 11 9.487 -4.533 -9.058 1.00 0.00 N ATOM 154 CA ALA A 11 10.657 -4.038 -8.341 1.00 0.00 C ATOM 155 C ALA A 11 10.237 -3.078 -7.233 1.00 0.00 C ATOM 156 O ALA A 11 9.067 -2.708 -7.130 1.00 0.00 O ATOM 157 CB ALA A 11 11.600 -3.321 -9.310 1.00 0.00 C ATOM 0 H ALA A 11 9.475 -4.312 -10.054 1.00 0.00 H new ATOM 0 HA ALA A 11 11.174 -4.888 -7.895 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.471 -2.955 -8.766 1.00 0.00 H new ATOM 0 HB2 ALA A 11 11.922 -4.016 -10.085 1.00 0.00 H new ATOM 0 HB3 ALA A 11 11.079 -2.481 -9.770 1.00 0.00 H new ATOM 163 N GLY A 12 11.199 -2.683 -6.402 1.00 0.00 N ATOM 164 CA GLY A 12 10.926 -1.768 -5.295 1.00 0.00 C ATOM 165 C GLY A 12 10.668 -2.547 -4.011 1.00 0.00 C ATOM 166 O GLY A 12 10.858 -2.033 -2.908 1.00 0.00 O ATOM 0 H GLY A 12 12.172 -2.981 -6.473 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.771 -1.094 -5.155 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.061 -1.149 -5.532 1.00 0.00 H new ATOM 170 N GLU A 13 10.237 -3.795 -4.164 1.00 0.00 N ATOM 171 CA GLU A 13 9.958 -4.646 -3.016 1.00 0.00 C ATOM 172 C GLU A 13 9.911 -6.109 -3.450 1.00 0.00 C ATOM 173 O GLU A 13 9.622 -6.409 -4.608 1.00 0.00 O ATOM 174 CB GLU A 13 8.622 -4.242 -2.383 1.00 0.00 C ATOM 175 CG GLU A 13 8.507 -4.836 -0.976 1.00 0.00 C ATOM 176 CD GLU A 13 9.495 -4.150 -0.037 1.00 0.00 C ATOM 177 OE1 GLU A 13 9.936 -3.061 -0.367 1.00 0.00 O ATOM 178 OE2 GLU A 13 9.797 -4.724 0.996 1.00 0.00 O ATOM 0 H GLU A 13 10.074 -4.237 -5.069 1.00 0.00 H new ATOM 0 HA GLU A 13 10.752 -4.523 -2.279 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.547 -3.156 -2.335 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.796 -4.592 -3.003 1.00 0.00 H new ATOM 0 HG2 GLU A 13 7.491 -4.712 -0.602 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.706 -5.907 -1.007 1.00 0.00 H new ATOM 185 N ARG A 14 10.199 -7.018 -2.519 1.00 0.00 N ATOM 186 CA ARG A 14 10.190 -8.453 -2.821 1.00 0.00 C ATOM 187 C ARG A 14 8.932 -9.110 -2.273 1.00 0.00 C ATOM 188 O ARG A 14 8.316 -8.613 -1.330 1.00 0.00 O ATOM 189 CB ARG A 14 11.410 -9.129 -2.201 1.00 0.00 C ATOM 190 CG ARG A 14 12.681 -8.624 -2.885 1.00 0.00 C ATOM 191 CD ARG A 14 13.898 -9.304 -2.257 1.00 0.00 C ATOM 192 NE ARG A 14 14.037 -8.894 -0.864 1.00 0.00 N ATOM 193 CZ ARG A 14 14.638 -7.754 -0.540 1.00 0.00 C ATOM 194 NH1 ARG A 14 15.126 -6.985 -1.474 1.00 0.00 N ATOM 195 NH2 ARG A 14 14.740 -7.403 0.713 1.00 0.00 N ATOM 0 H ARG A 14 10.440 -6.790 -1.554 1.00 0.00 H new ATOM 0 HA ARG A 14 10.214 -8.569 -3.905 1.00 0.00 H new ATOM 0 HB2 ARG A 14 11.452 -8.917 -1.133 1.00 0.00 H new ATOM 0 HB3 ARG A 14 11.333 -10.211 -2.309 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.642 -8.837 -3.953 1.00 0.00 H new ATOM 0 HG3 ARG A 14 12.760 -7.542 -2.779 1.00 0.00 H new ATOM 0 HD2 ARG A 14 13.790 -10.387 -2.317 1.00 0.00 H new ATOM 0 HD3 ARG A 14 14.798 -9.042 -2.813 1.00 0.00 H new ATOM 0 HE ARG A 14 13.666 -9.493 -0.126 1.00 0.00 H new ATOM 0 HH11 ARG A 14 15.046 -7.259 -2.453 1.00 0.00 H new ATOM 0 HH12 ARG A 14 15.587 -6.110 -1.225 1.00 0.00 H new ATOM 0 HH21 ARG A 14 14.358 -8.004 1.444 1.00 0.00 H new ATOM 0 HH22 ARG A 14 15.201 -6.528 0.962 1.00 0.00 H new ATOM 209 N ARG A 15 8.558 -10.233 -2.877 1.00 0.00 N ATOM 210 CA ARG A 15 7.369 -10.965 -2.454 1.00 0.00 C ATOM 211 C ARG A 15 7.704 -11.952 -1.341 1.00 0.00 C ATOM 212 O ARG A 15 8.747 -12.604 -1.365 1.00 0.00 O ATOM 213 CB ARG A 15 6.773 -11.716 -3.647 1.00 0.00 C ATOM 214 CG ARG A 15 7.767 -12.745 -4.186 1.00 0.00 C ATOM 215 CD ARG A 15 7.128 -13.467 -5.370 1.00 0.00 C ATOM 216 NE ARG A 15 8.060 -14.436 -5.940 1.00 0.00 N ATOM 217 CZ ARG A 15 8.139 -15.680 -5.473 1.00 0.00 C ATOM 218 NH1 ARG A 15 7.391 -16.051 -4.470 1.00 0.00 N ATOM 219 NH2 ARG A 15 8.971 -16.526 -6.017 1.00 0.00 N ATOM 0 H ARG A 15 9.059 -10.655 -3.659 1.00 0.00 H new ATOM 0 HA ARG A 15 6.642 -10.248 -2.072 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.852 -12.215 -3.346 1.00 0.00 H new ATOM 0 HB3 ARG A 15 6.510 -11.009 -4.434 1.00 0.00 H new ATOM 0 HG2 ARG A 15 8.689 -12.254 -4.496 1.00 0.00 H new ATOM 0 HG3 ARG A 15 8.032 -13.459 -3.406 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.219 -13.974 -5.047 1.00 0.00 H new ATOM 0 HD3 ARG A 15 6.836 -12.743 -6.131 1.00 0.00 H new ATOM 0 HE ARG A 15 8.663 -14.154 -6.712 1.00 0.00 H new ATOM 0 HH11 ARG A 15 6.745 -15.387 -4.043 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.453 -17.005 -4.113 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.558 -16.233 -6.798 1.00 0.00 H new ATOM 0 HH22 ARG A 15 9.034 -17.480 -5.661 1.00 0.00 H new ATOM 233 N TYR A 16 6.802 -12.061 -0.367 1.00 0.00 N ATOM 234 CA TYR A 16 6.989 -12.978 0.757 1.00 0.00 C ATOM 235 C TYR A 16 6.034 -14.158 0.634 1.00 0.00 C ATOM 236 O TYR A 16 6.458 -15.298 0.444 1.00 0.00 O ATOM 237 CB TYR A 16 6.721 -12.247 2.072 1.00 0.00 C ATOM 238 CG TYR A 16 7.777 -11.189 2.283 1.00 0.00 C ATOM 239 CD1 TYR A 16 9.025 -11.543 2.807 1.00 0.00 C ATOM 240 CD2 TYR A 16 7.508 -9.855 1.952 1.00 0.00 C ATOM 241 CE1 TYR A 16 10.005 -10.562 3.001 1.00 0.00 C ATOM 242 CE2 TYR A 16 8.488 -8.876 2.147 1.00 0.00 C ATOM 243 CZ TYR A 16 9.737 -9.228 2.671 1.00 0.00 C ATOM 244 OH TYR A 16 10.703 -8.263 2.862 1.00 0.00 O ATOM 0 H TYR A 16 5.934 -11.526 -0.333 1.00 0.00 H new ATOM 0 HA TYR A 16 8.016 -13.343 0.745 1.00 0.00 H new ATOM 0 HB2 TYR A 16 5.732 -11.790 2.051 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.728 -12.954 2.902 1.00 0.00 H new ATOM 0 HD1 TYR A 16 9.232 -12.572 3.062 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.545 -9.582 1.547 1.00 0.00 H new ATOM 0 HE1 TYR A 16 10.969 -10.835 3.406 1.00 0.00 H new ATOM 0 HE2 TYR A 16 8.280 -7.847 1.893 1.00 0.00 H new ATOM 0 HH TYR A 16 10.355 -7.391 2.581 1.00 0.00 H new ATOM 254 N GLY A 17 4.739 -13.869 0.730 1.00 0.00 N ATOM 255 CA GLY A 17 3.713 -14.902 0.614 1.00 0.00 C ATOM 256 C GLY A 17 3.137 -14.914 -0.794 1.00 0.00 C ATOM 257 O GLY A 17 3.349 -13.980 -1.567 1.00 0.00 O ATOM 0 H GLY A 17 4.375 -12.929 0.888 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.140 -15.877 0.848 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.919 -14.719 1.338 1.00 0.00 H new ATOM 261 N THR A 18 2.405 -15.972 -1.127 1.00 0.00 N ATOM 262 CA THR A 18 1.799 -16.093 -2.453 1.00 0.00 C ATOM 263 C THR A 18 0.365 -16.600 -2.345 1.00 0.00 C ATOM 264 O THR A 18 0.110 -17.657 -1.770 1.00 0.00 O ATOM 265 CB THR A 18 2.623 -17.051 -3.316 1.00 0.00 C ATOM 266 OG1 THR A 18 1.828 -17.506 -4.400 1.00 0.00 O ATOM 267 CG2 THR A 18 3.077 -18.246 -2.476 1.00 0.00 C ATOM 0 H THR A 18 2.216 -16.756 -0.502 1.00 0.00 H new ATOM 0 HA THR A 18 1.785 -15.107 -2.918 1.00 0.00 H new ATOM 0 HB THR A 18 3.501 -16.530 -3.698 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.211 -18.332 -4.763 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.663 -18.925 -3.096 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.688 -17.895 -1.644 1.00 0.00 H new ATOM 0 HG23 THR A 18 2.204 -18.771 -2.089 1.00 0.00 H new ATOM 275 N CYS A 19 -0.568 -15.841 -2.915 1.00 0.00 N ATOM 276 CA CYS A 19 -1.981 -16.218 -2.899 1.00 0.00 C ATOM 277 C CYS A 19 -2.362 -16.817 -4.244 1.00 0.00 C ATOM 278 O CYS A 19 -2.073 -16.235 -5.284 1.00 0.00 O ATOM 279 CB CYS A 19 -2.854 -14.990 -2.609 1.00 0.00 C ATOM 280 SG CYS A 19 -2.962 -13.948 -4.087 1.00 0.00 S ATOM 0 H CYS A 19 -0.372 -14.962 -3.394 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.144 -16.956 -2.114 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.851 -15.306 -2.302 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.432 -14.420 -1.781 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.495 -14.598 -5.111 1.00 0.00 H new ATOM 286 N ILE A 20 -3.004 -17.983 -4.229 1.00 0.00 N ATOM 287 CA ILE A 20 -3.402 -18.635 -5.476 1.00 0.00 C ATOM 288 C ILE A 20 -4.845 -18.279 -5.811 1.00 0.00 C ATOM 289 O ILE A 20 -5.769 -18.616 -5.072 1.00 0.00 O ATOM 290 CB ILE A 20 -3.266 -20.155 -5.341 1.00 0.00 C ATOM 291 CG1 ILE A 20 -1.954 -20.494 -4.620 1.00 0.00 C ATOM 292 CG2 ILE A 20 -3.271 -20.799 -6.731 1.00 0.00 C ATOM 293 CD1 ILE A 20 -0.772 -19.817 -5.322 1.00 0.00 C ATOM 0 H ILE A 20 -3.257 -18.490 -3.381 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.750 -18.287 -6.278 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.105 -20.541 -4.762 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -2.006 -20.166 -3.582 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.807 -21.574 -4.606 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.174 -21.880 -6.631 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -4.207 -20.564 -7.238 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.435 -20.412 -7.314 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.152 -20.066 -4.800 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -0.712 -20.167 -6.353 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.914 -18.736 -5.313 1.00 0.00 H new ATOM 305 N TYR A 21 -5.026 -17.588 -6.930 1.00 0.00 N ATOM 306 CA TYR A 21 -6.356 -17.179 -7.359 1.00 0.00 C ATOM 307 C TYR A 21 -6.326 -16.707 -8.806 1.00 0.00 C ATOM 308 O TYR A 21 -5.532 -15.839 -9.168 1.00 0.00 O ATOM 309 CB TYR A 21 -6.865 -16.047 -6.463 1.00 0.00 C ATOM 310 CG TYR A 21 -8.242 -15.620 -6.915 1.00 0.00 C ATOM 311 CD1 TYR A 21 -9.354 -16.407 -6.602 1.00 0.00 C ATOM 312 CD2 TYR A 21 -8.405 -14.435 -7.646 1.00 0.00 C ATOM 313 CE1 TYR A 21 -10.631 -16.012 -7.018 1.00 0.00 C ATOM 314 CE2 TYR A 21 -9.682 -14.040 -8.061 1.00 0.00 C ATOM 315 CZ TYR A 21 -10.796 -14.829 -7.747 1.00 0.00 C ATOM 316 OH TYR A 21 -12.055 -14.439 -8.157 1.00 0.00 O ATOM 0 H TYR A 21 -4.272 -17.301 -7.554 1.00 0.00 H new ATOM 0 HA TYR A 21 -7.025 -18.036 -7.280 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -6.899 -16.379 -5.425 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -6.179 -15.201 -6.505 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -9.228 -17.320 -6.039 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -7.546 -13.827 -7.889 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -11.490 -16.621 -6.776 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -9.808 -13.127 -8.623 1.00 0.00 H new ATOM 0 HH TYR A 21 -11.991 -13.595 -8.650 1.00 0.00 H new ATOM 326 N GLN A 22 -7.193 -17.280 -9.630 1.00 0.00 N ATOM 327 CA GLN A 22 -7.251 -16.902 -11.035 1.00 0.00 C ATOM 328 C GLN A 22 -5.873 -17.072 -11.676 1.00 0.00 C ATOM 329 O GLN A 22 -5.628 -16.612 -12.788 1.00 0.00 O ATOM 330 CB GLN A 22 -7.715 -15.445 -11.144 1.00 0.00 C ATOM 331 CG GLN A 22 -8.202 -15.141 -12.565 1.00 0.00 C ATOM 332 CD GLN A 22 -8.826 -13.751 -12.607 1.00 0.00 C ATOM 333 OE1 GLN A 22 -9.164 -13.190 -11.565 1.00 0.00 O ATOM 334 NE2 GLN A 22 -9.001 -13.159 -13.755 1.00 0.00 N ATOM 0 H GLN A 22 -7.859 -18.001 -9.354 1.00 0.00 H new ATOM 0 HA GLN A 22 -7.958 -17.544 -11.561 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -8.518 -15.259 -10.431 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.895 -14.776 -10.883 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -7.369 -15.198 -13.265 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.932 -15.888 -12.877 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.720 -13.626 -14.617 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.419 -12.229 -13.791 1.00 0.00 H new ATOM 343 N GLY A 23 -4.978 -17.751 -10.962 1.00 0.00 N ATOM 344 CA GLY A 23 -3.628 -17.992 -11.467 1.00 0.00 C ATOM 345 C GLY A 23 -2.704 -16.807 -11.193 1.00 0.00 C ATOM 346 O GLY A 23 -1.726 -16.596 -11.913 1.00 0.00 O ATOM 0 H GLY A 23 -5.161 -18.142 -10.038 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.219 -18.888 -11.000 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.669 -18.182 -12.540 1.00 0.00 H new ATOM 350 N ARG A 24 -3.015 -16.033 -10.149 1.00 0.00 N ATOM 351 CA ARG A 24 -2.202 -14.864 -9.785 1.00 0.00 C ATOM 352 C ARG A 24 -1.610 -15.034 -8.385 1.00 0.00 C ATOM 353 O ARG A 24 -2.287 -15.492 -7.469 1.00 0.00 O ATOM 354 CB ARG A 24 -3.068 -13.605 -9.834 1.00 0.00 C ATOM 355 CG ARG A 24 -3.495 -13.348 -11.282 1.00 0.00 C ATOM 356 CD ARG A 24 -4.401 -12.117 -11.338 1.00 0.00 C ATOM 357 NE ARG A 24 -5.675 -12.402 -10.688 1.00 0.00 N ATOM 358 CZ ARG A 24 -6.614 -11.467 -10.577 1.00 0.00 C ATOM 359 NH1 ARG A 24 -6.406 -10.271 -11.057 1.00 0.00 N ATOM 360 NH2 ARG A 24 -7.744 -11.745 -9.989 1.00 0.00 N ATOM 0 H ARG A 24 -3.819 -16.192 -9.542 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.382 -14.771 -10.497 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.945 -13.727 -9.199 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.512 -12.751 -9.448 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.617 -13.195 -11.909 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -4.021 -14.217 -11.677 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.914 -11.275 -10.847 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.570 -11.827 -12.375 1.00 0.00 H new ATOM 0 HE ARG A 24 -5.849 -13.334 -10.312 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -5.523 -10.053 -11.518 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -7.127 -9.555 -10.971 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -7.908 -12.679 -9.614 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -8.464 -11.028 -9.904 1.00 0.00 H new ATOM 374 N LEU A 25 -0.333 -14.670 -8.243 1.00 0.00 N ATOM 375 CA LEU A 25 0.385 -14.785 -6.969 1.00 0.00 C ATOM 376 C LEU A 25 0.378 -13.455 -6.222 1.00 0.00 C ATOM 377 O LEU A 25 0.061 -12.427 -6.799 1.00 0.00 O ATOM 378 CB LEU A 25 1.836 -15.211 -7.222 1.00 0.00 C ATOM 379 CG LEU A 25 1.892 -16.431 -8.165 1.00 0.00 C ATOM 380 CD1 LEU A 25 0.943 -17.523 -7.657 1.00 0.00 C ATOM 381 CD2 LEU A 25 1.513 -16.034 -9.614 1.00 0.00 C ATOM 0 H LEU A 25 0.231 -14.289 -9.003 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.120 -15.536 -6.362 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.392 -14.382 -7.659 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.319 -15.455 -6.276 1.00 0.00 H new ATOM 0 HG LEU A 25 2.914 -16.811 -8.173 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.986 -18.382 -8.326 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.243 -17.828 -6.655 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.075 -17.136 -7.629 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.561 -16.913 -10.257 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.501 -15.629 -9.628 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.210 -15.280 -9.979 1.00 0.00 H new ATOM 393 N TRP A 26 0.710 -13.472 -4.927 1.00 0.00 N ATOM 394 CA TRP A 26 0.728 -12.231 -4.139 1.00 0.00 C ATOM 395 C TRP A 26 2.137 -11.720 -3.959 1.00 0.00 C ATOM 396 O TRP A 26 2.922 -12.277 -3.193 1.00 0.00 O ATOM 397 CB TRP A 26 0.138 -12.453 -2.753 1.00 0.00 C ATOM 398 CG TRP A 26 0.136 -11.192 -1.953 1.00 0.00 C ATOM 399 CD1 TRP A 26 1.206 -10.674 -1.309 1.00 0.00 C ATOM 400 CD2 TRP A 26 -0.981 -10.304 -1.671 1.00 0.00 C ATOM 401 NE1 TRP A 26 0.818 -9.520 -0.653 1.00 0.00 N ATOM 402 CE2 TRP A 26 -0.522 -9.250 -0.847 1.00 0.00 C ATOM 403 CE3 TRP A 26 -2.335 -10.309 -2.050 1.00 0.00 C ATOM 404 CZ2 TRP A 26 -1.377 -8.240 -0.411 1.00 0.00 C ATOM 405 CZ3 TRP A 26 -3.198 -9.292 -1.613 1.00 0.00 C ATOM 406 CH2 TRP A 26 -2.721 -8.259 -0.794 1.00 0.00 C ATOM 0 H TRP A 26 0.966 -14.312 -4.409 1.00 0.00 H new ATOM 0 HA TRP A 26 0.132 -11.504 -4.690 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -0.881 -12.828 -2.846 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.713 -13.217 -2.229 1.00 0.00 H new ATOM 0 HD1 TRP A 26 2.201 -11.093 -1.307 1.00 0.00 H new ATOM 0 HE1 TRP A 26 1.444 -8.940 -0.095 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -2.713 -11.100 -2.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -1.003 -7.447 0.219 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -4.236 -9.305 -1.910 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -3.390 -7.480 -0.460 1.00 0.00 H new ATOM 417 N ALA A 27 2.432 -10.623 -4.629 1.00 0.00 N ATOM 418 CA ALA A 27 3.732 -9.982 -4.499 1.00 0.00 C ATOM 419 C ALA A 27 3.500 -8.638 -3.867 1.00 0.00 C ATOM 420 O ALA A 27 2.458 -8.022 -4.082 1.00 0.00 O ATOM 421 CB ALA A 27 4.412 -9.805 -5.858 1.00 0.00 C ATOM 0 H ALA A 27 1.791 -10.155 -5.270 1.00 0.00 H new ATOM 0 HA ALA A 27 4.390 -10.603 -3.891 1.00 0.00 H new ATOM 0 HB1 ALA A 27 5.380 -9.323 -5.720 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.555 -10.780 -6.323 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.786 -9.185 -6.500 1.00 0.00 H new ATOM 427 N PHE A 28 4.449 -8.174 -3.084 1.00 0.00 N ATOM 428 CA PHE A 28 4.276 -6.893 -2.444 1.00 0.00 C ATOM 429 C PHE A 28 4.570 -5.814 -3.471 1.00 0.00 C ATOM 430 O PHE A 28 5.723 -5.520 -3.784 1.00 0.00 O ATOM 431 CB PHE A 28 5.228 -6.790 -1.250 1.00 0.00 C ATOM 432 CG PHE A 28 4.649 -7.517 -0.052 1.00 0.00 C ATOM 433 CD1 PHE A 28 4.371 -8.887 -0.134 1.00 0.00 C ATOM 434 CD2 PHE A 28 4.391 -6.822 1.140 1.00 0.00 C ATOM 435 CE1 PHE A 28 3.833 -9.560 0.970 1.00 0.00 C ATOM 436 CE2 PHE A 28 3.854 -7.498 2.244 1.00 0.00 C ATOM 437 CZ PHE A 28 3.575 -8.867 2.157 1.00 0.00 C ATOM 0 H PHE A 28 5.327 -8.652 -2.880 1.00 0.00 H new ATOM 0 HA PHE A 28 3.258 -6.773 -2.074 1.00 0.00 H new ATOM 0 HB2 PHE A 28 6.196 -7.217 -1.510 1.00 0.00 H new ATOM 0 HB3 PHE A 28 5.398 -5.743 -1.001 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.572 -9.425 -1.049 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.606 -5.766 1.206 1.00 0.00 H new ATOM 0 HE1 PHE A 28 3.617 -10.616 0.905 1.00 0.00 H new ATOM 0 HE2 PHE A 28 3.656 -6.963 3.161 1.00 0.00 H new ATOM 0 HZ PHE A 28 3.160 -9.388 3.007 1.00 0.00 H new ATOM 447 N CYS A 29 3.491 -5.250 -4.007 1.00 0.00 N ATOM 448 CA CYS A 29 3.572 -4.213 -5.028 1.00 0.00 C ATOM 449 C CYS A 29 2.948 -2.926 -4.505 1.00 0.00 C ATOM 450 O CYS A 29 1.788 -2.912 -4.092 1.00 0.00 O ATOM 451 CB CYS A 29 2.823 -4.693 -6.277 1.00 0.00 C ATOM 452 SG CYS A 29 3.331 -3.694 -7.704 1.00 0.00 S ATOM 0 H CYS A 29 2.537 -5.500 -3.745 1.00 0.00 H new ATOM 0 HA CYS A 29 4.614 -4.017 -5.279 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.037 -5.746 -6.461 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.747 -4.609 -6.124 1.00 0.00 H new ATOM 0 HG CYS A 29 3.745 -2.532 -7.295 1.00 0.00 H new ATOM 458 N CYS A 30 3.729 -1.853 -4.518 1.00 0.00 N ATOM 459 CA CYS A 30 3.260 -0.560 -4.033 1.00 0.00 C ATOM 460 C CYS A 30 4.435 0.411 -3.929 1.00 0.00 C ATOM 461 O CYS A 30 5.544 -0.003 -4.227 1.00 0.00 O ATOM 462 CB CYS A 30 2.585 -0.724 -2.660 1.00 0.00 C ATOM 463 SG CYS A 30 3.418 -2.034 -1.726 1.00 0.00 S ATOM 464 OXT CYS A 30 4.210 1.551 -3.555 1.00 0.00 O ATOM 0 H CYS A 30 4.690 -1.852 -4.859 1.00 0.00 H new ATOM 0 HA CYS A 30 2.530 -0.159 -4.736 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.629 0.215 -2.108 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.531 -0.969 -2.789 1.00 0.00 H new ATOM 0 HG CYS A 30 2.634 -2.457 -0.779 1.00 0.00 H new