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 -1:sc= 0.0819! USER MOD Set 1.2: A 29 CYS SG : rot 3:sc= 0.672 USER MOD Set 2.1: A 4 CYS SG : rot -18:sc= -3.04! USER MOD Set 2.2: A 19 CYS SG : rot 119:sc= -2.21! USER MOD Set 3.1: A 2 CYS SG : rot -28:sc= 0.0711! USER MOD Set 3.2: A 30 CYS SG : rot 35:sc= -1.81! USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot -15:sc= 0.114 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=-0.49) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 -1.693 -2.645 -0.985 1.00 0.00 N ATOM 14 CA CYS A 2 -1.888 -3.854 -1.783 1.00 0.00 C ATOM 15 C CYS A 2 -0.741 -4.833 -1.549 1.00 0.00 C ATOM 16 O CYS A 2 0.361 -4.432 -1.176 1.00 0.00 O ATOM 17 CB CYS A 2 -1.963 -3.493 -3.266 1.00 0.00 C ATOM 18 SG CYS A 2 -0.458 -2.612 -3.748 1.00 0.00 S ATOM 0 HA CYS A 2 -2.823 -4.326 -1.480 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.077 -4.396 -3.866 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.838 -2.871 -3.456 1.00 0.00 H new ATOM 0 HG CYS A 2 0.023 -1.980 -2.719 1.00 0.00 H new ATOM 24 N TYR A 3 -1.010 -6.118 -1.772 1.00 0.00 N ATOM 25 CA TYR A 3 0.006 -7.155 -1.582 1.00 0.00 C ATOM 26 C TYR A 3 -0.208 -8.298 -2.567 1.00 0.00 C ATOM 27 O TYR A 3 -0.588 -9.404 -2.184 1.00 0.00 O ATOM 28 CB TYR A 3 -0.080 -7.682 -0.152 1.00 0.00 C ATOM 29 CG TYR A 3 -1.500 -8.108 0.148 1.00 0.00 C ATOM 30 CD1 TYR A 3 -2.473 -7.137 0.422 1.00 0.00 C ATOM 31 CD2 TYR A 3 -1.845 -9.465 0.160 1.00 0.00 C ATOM 32 CE1 TYR A 3 -3.789 -7.523 0.706 1.00 0.00 C ATOM 33 CE2 TYR A 3 -3.162 -9.851 0.443 1.00 0.00 C ATOM 34 CZ TYR A 3 -4.133 -8.879 0.715 1.00 0.00 C ATOM 35 OH TYR A 3 -5.431 -9.259 0.995 1.00 0.00 O ATOM 0 H TYR A 3 -1.917 -6.466 -2.083 1.00 0.00 H new ATOM 0 HA TYR A 3 0.992 -6.726 -1.760 1.00 0.00 H new ATOM 0 HB2 TYR A 3 0.598 -8.526 -0.023 1.00 0.00 H new ATOM 0 HB3 TYR A 3 0.235 -6.910 0.550 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.208 -6.090 0.414 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -1.096 -10.214 -0.049 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -4.538 -6.774 0.918 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.428 -10.898 0.451 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.501 -10.236 0.959 1.00 0.00 H new ATOM 45 N CYS A 4 0.036 -8.013 -3.837 1.00 0.00 N ATOM 46 CA CYS A 4 -0.132 -9.003 -4.892 1.00 0.00 C ATOM 47 C CYS A 4 0.797 -8.675 -6.066 1.00 0.00 C ATOM 48 O CYS A 4 1.402 -7.604 -6.097 1.00 0.00 O ATOM 49 CB CYS A 4 -1.603 -8.991 -5.341 1.00 0.00 C ATOM 50 SG CYS A 4 -2.557 -10.150 -4.328 1.00 0.00 S ATOM 0 H CYS A 4 0.352 -7.100 -4.164 1.00 0.00 H new ATOM 0 HA CYS A 4 0.127 -9.996 -4.525 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.014 -7.986 -5.247 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.675 -9.267 -6.393 1.00 0.00 H new ATOM 0 HG CYS A 4 -1.748 -10.980 -3.740 1.00 0.00 H new ATOM 56 N ARG A 5 0.870 -9.572 -7.057 1.00 0.00 N ATOM 57 CA ARG A 5 1.691 -9.321 -8.251 1.00 0.00 C ATOM 58 C ARG A 5 0.797 -8.898 -9.380 1.00 0.00 C ATOM 59 O ARG A 5 -0.218 -9.535 -9.667 1.00 0.00 O ATOM 60 CB ARG A 5 2.439 -10.568 -8.717 1.00 0.00 C ATOM 61 CG ARG A 5 1.434 -11.715 -9.006 1.00 0.00 C ATOM 62 CD ARG A 5 1.239 -11.907 -10.521 1.00 0.00 C ATOM 63 NE ARG A 5 2.282 -12.785 -11.048 1.00 0.00 N ATOM 64 CZ ARG A 5 2.154 -14.111 -11.014 1.00 0.00 C ATOM 65 NH1 ARG A 5 1.055 -14.652 -10.562 1.00 0.00 N ATOM 66 NH2 ARG A 5 3.127 -14.871 -11.437 1.00 0.00 N ATOM 0 H ARG A 5 0.379 -10.466 -7.059 1.00 0.00 H new ATOM 0 HA ARG A 5 2.415 -8.552 -7.983 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.014 -10.343 -9.615 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.151 -10.881 -7.953 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.797 -12.642 -8.562 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.476 -11.491 -8.538 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.256 -12.335 -10.719 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.274 -10.942 -11.026 1.00 0.00 H new ATOM 0 HE ARG A 5 3.125 -12.374 -11.450 1.00 0.00 H new ATOM 0 HH11 ARG A 5 0.292 -14.059 -10.234 1.00 0.00 H new ATOM 0 HH12 ARG A 5 0.959 -15.667 -10.537 1.00 0.00 H new ATOM 0 HH21 ARG A 5 3.985 -14.450 -11.793 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.029 -15.886 -11.411 1.00 0.00 H new ATOM 80 N ILE A 6 1.186 -7.832 -10.023 1.00 0.00 N ATOM 81 CA ILE A 6 0.445 -7.308 -11.136 1.00 0.00 C ATOM 82 C ILE A 6 1.452 -6.742 -12.100 1.00 0.00 C ATOM 83 O ILE A 6 2.329 -5.999 -11.671 1.00 0.00 O ATOM 84 CB ILE A 6 -0.496 -6.193 -10.678 1.00 0.00 C ATOM 85 CG1 ILE A 6 -1.402 -6.723 -9.553 1.00 0.00 C ATOM 86 CG2 ILE A 6 -1.355 -5.736 -11.864 1.00 0.00 C ATOM 87 CD1 ILE A 6 -0.668 -6.719 -8.207 1.00 0.00 C ATOM 0 H ILE A 6 2.026 -7.302 -9.790 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.158 -8.091 -11.595 1.00 0.00 H new ATOM 0 HB ILE A 6 0.085 -5.349 -10.306 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.299 -6.108 -9.484 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.728 -7.736 -9.790 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.027 -4.941 -11.541 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.709 -5.364 -12.659 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.940 -6.577 -12.235 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.331 -7.098 -7.430 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.215 -7.355 -8.272 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.365 -5.701 -7.961 1.00 0.00 H new ATOM 99 N PRO A 7 1.379 -7.045 -13.364 1.00 0.00 N ATOM 100 CA PRO A 7 2.357 -6.487 -14.323 1.00 0.00 C ATOM 101 C PRO A 7 2.491 -4.981 -14.095 1.00 0.00 C ATOM 102 O PRO A 7 1.767 -4.170 -14.675 1.00 0.00 O ATOM 103 CB PRO A 7 1.744 -6.818 -15.675 1.00 0.00 C ATOM 104 CG PRO A 7 0.873 -8.014 -15.461 1.00 0.00 C ATOM 105 CD PRO A 7 0.397 -7.937 -14.014 1.00 0.00 C ATOM 0 HA PRO A 7 3.365 -6.890 -14.229 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.163 -5.977 -16.055 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.519 -7.029 -16.412 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.028 -8.009 -16.150 1.00 0.00 H new ATOM 0 HG3 PRO A 7 1.426 -8.936 -15.641 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.614 -7.535 -13.947 1.00 0.00 H new ATOM 0 HD3 PRO A 7 0.380 -8.921 -13.546 1.00 0.00 H new ATOM 113 N ALA A 8 3.385 -4.646 -13.178 1.00 0.00 N ATOM 114 CA ALA A 8 3.604 -3.276 -12.767 1.00 0.00 C ATOM 115 C ALA A 8 4.878 -3.198 -11.944 1.00 0.00 C ATOM 116 O ALA A 8 5.720 -4.084 -12.018 1.00 0.00 O ATOM 117 CB ALA A 8 2.424 -2.779 -11.927 1.00 0.00 C ATOM 0 H ALA A 8 3.979 -5.322 -12.699 1.00 0.00 H new ATOM 0 HA ALA A 8 3.695 -2.648 -13.654 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.602 -1.747 -11.624 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.509 -2.832 -12.518 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.320 -3.404 -11.040 1.00 0.00 H new ATOM 123 N CYS A 9 5.012 -2.123 -11.177 1.00 0.00 N ATOM 124 CA CYS A 9 6.183 -1.923 -10.329 1.00 0.00 C ATOM 125 C CYS A 9 6.410 -3.118 -9.396 1.00 0.00 C ATOM 126 O CYS A 9 6.222 -3.010 -8.185 1.00 0.00 O ATOM 127 CB CYS A 9 5.965 -0.682 -9.473 1.00 0.00 C ATOM 128 SG CYS A 9 4.508 -0.944 -8.421 1.00 0.00 S ATOM 0 H CYS A 9 4.322 -1.373 -11.124 1.00 0.00 H new ATOM 0 HA CYS A 9 7.055 -1.812 -10.974 1.00 0.00 H new ATOM 0 HB2 CYS A 9 6.844 -0.488 -8.858 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.820 0.193 -10.107 1.00 0.00 H new ATOM 0 HG CYS A 9 3.991 -2.108 -8.679 1.00 0.00 H new ATOM 134 N ILE A 10 6.823 -4.247 -9.956 1.00 0.00 N ATOM 135 CA ILE A 10 7.078 -5.440 -9.156 1.00 0.00 C ATOM 136 C ILE A 10 8.297 -5.231 -8.260 1.00 0.00 C ATOM 137 O ILE A 10 8.286 -5.603 -7.087 1.00 0.00 O ATOM 138 CB ILE A 10 7.290 -6.647 -10.080 1.00 0.00 C ATOM 139 CG1 ILE A 10 5.956 -7.018 -10.756 1.00 0.00 C ATOM 140 CG2 ILE A 10 7.799 -7.839 -9.262 1.00 0.00 C ATOM 141 CD1 ILE A 10 6.227 -7.796 -12.044 1.00 0.00 C ATOM 0 H ILE A 10 6.988 -4.363 -10.956 1.00 0.00 H new ATOM 0 HA ILE A 10 6.215 -5.631 -8.517 1.00 0.00 H new ATOM 0 HB ILE A 10 8.026 -6.393 -10.843 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.349 -7.619 -10.078 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.387 -6.115 -10.978 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.949 -8.695 -9.920 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.744 -7.577 -8.787 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.066 -8.094 -8.496 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.281 -8.056 -12.518 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.816 -7.181 -12.724 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.778 -8.707 -11.810 1.00 0.00 H new ATOM 153 N ALA A 11 9.344 -4.638 -8.820 1.00 0.00 N ATOM 154 CA ALA A 11 10.563 -4.391 -8.060 1.00 0.00 C ATOM 155 C ALA A 11 10.312 -3.371 -6.956 1.00 0.00 C ATOM 156 O ALA A 11 9.240 -2.767 -6.886 1.00 0.00 O ATOM 157 CB ALA A 11 11.663 -3.876 -8.989 1.00 0.00 C ATOM 0 H ALA A 11 9.374 -4.322 -9.789 1.00 0.00 H new ATOM 0 HA ALA A 11 10.879 -5.330 -7.606 1.00 0.00 H new ATOM 0 HB1 ALA A 11 12.570 -3.694 -8.413 1.00 0.00 H new ATOM 0 HB2 ALA A 11 11.866 -4.619 -9.760 1.00 0.00 H new ATOM 0 HB3 ALA A 11 11.338 -2.947 -9.457 1.00 0.00 H new ATOM 163 N GLY A 12 11.306 -3.188 -6.090 1.00 0.00 N ATOM 164 CA GLY A 12 11.191 -2.242 -4.981 1.00 0.00 C ATOM 165 C GLY A 12 10.735 -2.954 -3.713 1.00 0.00 C ATOM 166 O GLY A 12 10.843 -2.414 -2.612 1.00 0.00 O ATOM 0 H GLY A 12 12.198 -3.680 -6.134 1.00 0.00 H new ATOM 0 HA2 GLY A 12 12.152 -1.759 -4.807 1.00 0.00 H new ATOM 0 HA3 GLY A 12 10.481 -1.456 -5.239 1.00 0.00 H new ATOM 170 N GLU A 13 10.225 -4.172 -3.879 1.00 0.00 N ATOM 171 CA GLU A 13 9.754 -4.956 -2.742 1.00 0.00 C ATOM 172 C GLU A 13 9.745 -6.442 -3.091 1.00 0.00 C ATOM 173 O GLU A 13 9.504 -6.819 -4.238 1.00 0.00 O ATOM 174 CB GLU A 13 8.343 -4.506 -2.351 1.00 0.00 C ATOM 175 CG GLU A 13 7.930 -5.175 -1.036 1.00 0.00 C ATOM 176 CD GLU A 13 8.774 -4.629 0.111 1.00 0.00 C ATOM 177 OE1 GLU A 13 9.324 -3.552 -0.046 1.00 0.00 O ATOM 178 OE2 GLU A 13 8.859 -5.296 1.128 1.00 0.00 O ATOM 0 H GLU A 13 10.128 -4.634 -4.783 1.00 0.00 H new ATOM 0 HA GLU A 13 10.429 -4.797 -1.901 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.314 -3.422 -2.243 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.637 -4.766 -3.139 1.00 0.00 H new ATOM 0 HG2 GLU A 13 6.873 -4.992 -0.841 1.00 0.00 H new ATOM 0 HG3 GLU A 13 8.058 -6.255 -1.111 1.00 0.00 H new ATOM 185 N ARG A 14 10.007 -7.285 -2.092 1.00 0.00 N ATOM 186 CA ARG A 14 10.028 -8.736 -2.292 1.00 0.00 C ATOM 187 C ARG A 14 8.754 -9.370 -1.741 1.00 0.00 C ATOM 188 O ARG A 14 7.972 -8.718 -1.050 1.00 0.00 O ATOM 189 CB ARG A 14 11.242 -9.342 -1.586 1.00 0.00 C ATOM 190 CG ARG A 14 12.524 -8.874 -2.276 1.00 0.00 C ATOM 191 CD ARG A 14 13.733 -9.482 -1.566 1.00 0.00 C ATOM 192 NE ARG A 14 13.835 -8.961 -0.207 1.00 0.00 N ATOM 193 CZ ARG A 14 14.417 -7.792 0.042 1.00 0.00 C ATOM 194 NH1 ARG A 14 14.911 -7.088 -0.940 1.00 0.00 N ATOM 195 NH2 ARG A 14 14.494 -7.348 1.266 1.00 0.00 N ATOM 0 H ARG A 14 10.208 -6.989 -1.137 1.00 0.00 H new ATOM 0 HA ARG A 14 10.090 -8.935 -3.362 1.00 0.00 H new ATOM 0 HB2 ARG A 14 11.252 -9.044 -0.538 1.00 0.00 H new ATOM 0 HB3 ARG A 14 11.182 -10.430 -1.607 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.516 -9.173 -3.324 1.00 0.00 H new ATOM 0 HG3 ARG A 14 12.585 -7.786 -2.255 1.00 0.00 H new ATOM 0 HD2 ARG A 14 13.641 -10.568 -1.541 1.00 0.00 H new ATOM 0 HD3 ARG A 14 14.643 -9.252 -2.120 1.00 0.00 H new ATOM 0 HE ARG A 14 13.452 -9.504 0.567 1.00 0.00 H new ATOM 0 HH11 ARG A 14 14.850 -7.435 -1.897 1.00 0.00 H new ATOM 0 HH12 ARG A 14 15.358 -6.191 -0.750 1.00 0.00 H new ATOM 0 HH21 ARG A 14 14.107 -7.898 2.033 1.00 0.00 H new ATOM 0 HH22 ARG A 14 14.941 -6.451 1.456 1.00 0.00 H new ATOM 209 N ARG A 15 8.552 -10.645 -2.059 1.00 0.00 N ATOM 210 CA ARG A 15 7.367 -11.363 -1.600 1.00 0.00 C ATOM 211 C ARG A 15 7.409 -11.578 -0.088 1.00 0.00 C ATOM 212 O ARG A 15 8.429 -11.980 0.471 1.00 0.00 O ATOM 213 CB ARG A 15 7.271 -12.713 -2.316 1.00 0.00 C ATOM 214 CG ARG A 15 8.556 -13.515 -2.085 1.00 0.00 C ATOM 215 CD ARG A 15 8.476 -14.837 -2.846 1.00 0.00 C ATOM 216 NE ARG A 15 8.416 -14.588 -4.283 1.00 0.00 N ATOM 217 CZ ARG A 15 9.523 -14.398 -4.998 1.00 0.00 C ATOM 218 NH1 ARG A 15 10.688 -14.426 -4.413 1.00 0.00 N ATOM 219 NH2 ARG A 15 9.440 -14.182 -6.282 1.00 0.00 N ATOM 0 H ARG A 15 9.190 -11.200 -2.630 1.00 0.00 H new ATOM 0 HA ARG A 15 6.488 -10.763 -1.835 1.00 0.00 H new ATOM 0 HB2 ARG A 15 6.411 -13.271 -1.945 1.00 0.00 H new ATOM 0 HB3 ARG A 15 7.115 -12.559 -3.384 1.00 0.00 H new ATOM 0 HG2 ARG A 15 9.420 -12.942 -2.421 1.00 0.00 H new ATOM 0 HG3 ARG A 15 8.693 -13.704 -1.020 1.00 0.00 H new ATOM 0 HD2 ARG A 15 9.344 -15.453 -2.612 1.00 0.00 H new ATOM 0 HD3 ARG A 15 7.595 -15.395 -2.529 1.00 0.00 H new ATOM 0 HE ARG A 15 7.509 -14.559 -4.748 1.00 0.00 H new ATOM 0 HH11 ARG A 15 10.751 -14.593 -3.409 1.00 0.00 H new ATOM 0 HH12 ARG A 15 11.537 -14.281 -4.960 1.00 0.00 H new ATOM 0 HH21 ARG A 15 8.528 -14.159 -6.737 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.288 -14.036 -6.830 1.00 0.00 H new ATOM 233 N TYR A 16 6.284 -11.304 0.569 1.00 0.00 N ATOM 234 CA TYR A 16 6.179 -11.470 2.018 1.00 0.00 C ATOM 235 C TYR A 16 4.761 -11.886 2.401 1.00 0.00 C ATOM 236 O TYR A 16 4.354 -13.022 2.164 1.00 0.00 O ATOM 237 CB TYR A 16 6.542 -10.166 2.729 1.00 0.00 C ATOM 238 CG TYR A 16 7.994 -9.834 2.477 1.00 0.00 C ATOM 239 CD1 TYR A 16 8.998 -10.626 3.047 1.00 0.00 C ATOM 240 CD2 TYR A 16 8.339 -8.740 1.672 1.00 0.00 C ATOM 241 CE1 TYR A 16 10.346 -10.323 2.816 1.00 0.00 C ATOM 242 CE2 TYR A 16 9.687 -8.438 1.441 1.00 0.00 C ATOM 243 CZ TYR A 16 10.690 -9.229 2.013 1.00 0.00 C ATOM 244 OH TYR A 16 12.018 -8.933 1.785 1.00 0.00 O ATOM 0 H TYR A 16 5.432 -10.966 0.122 1.00 0.00 H new ATOM 0 HA TYR A 16 6.875 -12.250 2.327 1.00 0.00 H new ATOM 0 HB2 TYR A 16 5.907 -9.356 2.370 1.00 0.00 H new ATOM 0 HB3 TYR A 16 6.362 -10.262 3.800 1.00 0.00 H new ATOM 0 HD1 TYR A 16 8.733 -11.471 3.665 1.00 0.00 H new ATOM 0 HD2 TYR A 16 7.565 -8.130 1.230 1.00 0.00 H new ATOM 0 HE1 TYR A 16 11.120 -10.933 3.257 1.00 0.00 H new ATOM 0 HE2 TYR A 16 9.953 -7.594 0.821 1.00 0.00 H new ATOM 0 HH TYR A 16 12.576 -9.415 2.430 1.00 0.00 H new ATOM 254 N GLY A 17 4.013 -10.954 2.987 1.00 0.00 N ATOM 255 CA GLY A 17 2.640 -11.229 3.394 1.00 0.00 C ATOM 256 C GLY A 17 1.730 -11.326 2.174 1.00 0.00 C ATOM 257 O GLY A 17 0.643 -10.751 2.148 1.00 0.00 O ATOM 0 H GLY A 17 4.334 -10.007 3.189 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.602 -12.161 3.959 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.286 -10.440 4.057 1.00 0.00 H new ATOM 261 N THR A 18 2.193 -12.055 1.165 1.00 0.00 N ATOM 262 CA THR A 18 1.431 -12.229 -0.066 1.00 0.00 C ATOM 263 C THR A 18 0.354 -13.289 0.142 1.00 0.00 C ATOM 264 O THR A 18 0.387 -14.032 1.122 1.00 0.00 O ATOM 265 CB THR A 18 2.362 -12.653 -1.210 1.00 0.00 C ATOM 266 OG1 THR A 18 2.599 -14.051 -1.127 1.00 0.00 O ATOM 267 CG2 THR A 18 3.694 -11.908 -1.088 1.00 0.00 C ATOM 0 H THR A 18 3.093 -12.535 1.175 1.00 0.00 H new ATOM 0 HA THR A 18 0.960 -11.281 -0.328 1.00 0.00 H new ATOM 0 HB THR A 18 1.896 -12.413 -2.166 1.00 0.00 H new ATOM 0 HG1 THR A 18 3.192 -14.326 -1.857 1.00 0.00 H new ATOM 0 HG21 THR A 18 4.355 -12.209 -1.901 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.517 -10.834 -1.144 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.160 -12.150 -0.133 1.00 0.00 H new ATOM 275 N CYS A 19 -0.603 -13.351 -0.780 1.00 0.00 N ATOM 276 CA CYS A 19 -1.693 -14.324 -0.682 1.00 0.00 C ATOM 277 C CYS A 19 -1.399 -15.523 -1.577 1.00 0.00 C ATOM 278 O CYS A 19 -0.735 -15.394 -2.605 1.00 0.00 O ATOM 279 CB CYS A 19 -3.015 -13.668 -1.106 1.00 0.00 C ATOM 280 SG CYS A 19 -2.703 -12.511 -2.462 1.00 0.00 S ATOM 0 H CYS A 19 -0.648 -12.745 -1.599 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.778 -14.663 0.350 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.728 -14.430 -1.420 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.461 -13.144 -0.261 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.373 -12.882 -3.512 1.00 0.00 H new ATOM 286 N ILE A 20 -1.887 -16.691 -1.173 1.00 0.00 N ATOM 287 CA ILE A 20 -1.657 -17.906 -1.943 1.00 0.00 C ATOM 288 C ILE A 20 -2.629 -17.981 -3.113 1.00 0.00 C ATOM 289 O ILE A 20 -3.845 -17.961 -2.927 1.00 0.00 O ATOM 290 CB ILE A 20 -1.840 -19.134 -1.047 1.00 0.00 C ATOM 291 CG1 ILE A 20 -1.093 -18.924 0.276 1.00 0.00 C ATOM 292 CG2 ILE A 20 -1.292 -20.375 -1.755 1.00 0.00 C ATOM 293 CD1 ILE A 20 0.366 -18.535 0.006 1.00 0.00 C ATOM 0 H ILE A 20 -2.439 -16.821 -0.325 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.637 -17.887 -2.328 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.901 -19.275 -0.843 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.583 -18.144 0.859 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.129 -19.836 0.871 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.424 -21.247 -1.115 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -1.830 -20.527 -2.691 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -0.231 -20.236 -1.965 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.885 -18.389 0.953 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.856 -19.329 -0.557 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.395 -17.610 -0.570 1.00 0.00 H new ATOM 305 N TYR A 21 -2.081 -18.068 -4.321 1.00 0.00 N ATOM 306 CA TYR A 21 -2.898 -18.147 -5.529 1.00 0.00 C ATOM 307 C TYR A 21 -2.191 -18.986 -6.591 1.00 0.00 C ATOM 308 O TYR A 21 -0.965 -18.960 -6.704 1.00 0.00 O ATOM 309 CB TYR A 21 -3.173 -16.731 -6.072 1.00 0.00 C ATOM 310 CG TYR A 21 -4.338 -16.112 -5.328 1.00 0.00 C ATOM 311 CD1 TYR A 21 -5.622 -16.648 -5.483 1.00 0.00 C ATOM 312 CD2 TYR A 21 -4.138 -15.010 -4.487 1.00 0.00 C ATOM 313 CE1 TYR A 21 -6.705 -16.084 -4.800 1.00 0.00 C ATOM 314 CE2 TYR A 21 -5.222 -14.446 -3.803 1.00 0.00 C ATOM 315 CZ TYR A 21 -6.506 -14.983 -3.960 1.00 0.00 C ATOM 316 OH TYR A 21 -7.575 -14.428 -3.287 1.00 0.00 O ATOM 0 H TYR A 21 -1.075 -18.086 -4.490 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.847 -18.623 -5.281 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.285 -16.109 -5.957 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -3.394 -16.777 -7.138 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -5.777 -17.498 -6.131 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.148 -14.595 -4.366 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -7.695 -16.499 -4.921 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -5.068 -13.597 -3.154 1.00 0.00 H new ATOM 0 HH TYR A 21 -7.264 -13.672 -2.746 1.00 0.00 H new ATOM 326 N GLN A 22 -2.974 -19.725 -7.369 1.00 0.00 N ATOM 327 CA GLN A 22 -2.421 -20.569 -8.423 1.00 0.00 C ATOM 328 C GLN A 22 -1.329 -21.478 -7.869 1.00 0.00 C ATOM 329 O GLN A 22 -0.584 -22.099 -8.626 1.00 0.00 O ATOM 330 CB GLN A 22 -1.843 -19.695 -9.538 1.00 0.00 C ATOM 331 CG GLN A 22 -2.978 -18.958 -10.250 1.00 0.00 C ATOM 332 CD GLN A 22 -2.407 -17.999 -11.290 1.00 0.00 C ATOM 333 OE1 GLN A 22 -1.439 -17.290 -11.014 1.00 0.00 O ATOM 334 NE2 GLN A 22 -2.951 -17.935 -12.474 1.00 0.00 N ATOM 0 H GLN A 22 -3.990 -19.757 -7.291 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.223 -21.190 -8.823 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.135 -18.978 -9.122 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -1.293 -20.311 -10.249 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -3.643 -19.675 -10.731 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.576 -18.406 -9.524 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.753 -18.524 -12.699 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -2.574 -17.296 -13.174 1.00 0.00 H new ATOM 343 N GLY A 23 -1.244 -21.556 -6.545 1.00 0.00 N ATOM 344 CA GLY A 23 -0.240 -22.398 -5.903 1.00 0.00 C ATOM 345 C GLY A 23 1.141 -21.756 -5.974 1.00 0.00 C ATOM 346 O GLY A 23 2.158 -22.435 -5.835 1.00 0.00 O ATOM 0 H GLY A 23 -1.852 -21.051 -5.900 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.514 -22.565 -4.861 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.216 -23.374 -6.387 1.00 0.00 H new ATOM 350 N ARG A 24 1.171 -20.442 -6.193 1.00 0.00 N ATOM 351 CA ARG A 24 2.433 -19.705 -6.284 1.00 0.00 C ATOM 352 C ARG A 24 2.348 -18.396 -5.505 1.00 0.00 C ATOM 353 O ARG A 24 1.267 -17.830 -5.341 1.00 0.00 O ATOM 354 CB ARG A 24 2.756 -19.412 -7.750 1.00 0.00 C ATOM 355 CG ARG A 24 3.003 -20.731 -8.488 1.00 0.00 C ATOM 356 CD ARG A 24 3.226 -20.454 -9.975 1.00 0.00 C ATOM 357 NE ARG A 24 4.443 -19.675 -10.168 1.00 0.00 N ATOM 358 CZ ARG A 24 4.795 -19.238 -11.373 1.00 0.00 C ATOM 359 NH1 ARG A 24 4.054 -19.513 -12.410 1.00 0.00 N ATOM 360 NH2 ARG A 24 5.885 -18.533 -11.518 1.00 0.00 N ATOM 0 H ARG A 24 0.338 -19.866 -6.311 1.00 0.00 H new ATOM 0 HA ARG A 24 3.225 -20.317 -5.852 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.932 -18.871 -8.215 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.636 -18.773 -7.820 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.872 -21.237 -8.068 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.151 -21.398 -8.356 1.00 0.00 H new ATOM 0 HD2 ARG A 24 3.298 -21.395 -10.520 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.372 -19.914 -10.383 1.00 0.00 H new ATOM 0 HE ARG A 24 5.034 -19.462 -9.365 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.203 -20.064 -12.297 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.325 -19.177 -13.334 1.00 0.00 H new ATOM 0 HH21 ARG A 24 6.465 -18.318 -10.707 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.156 -18.197 -12.442 1.00 0.00 H new ATOM 374 N LEU A 25 3.494 -17.923 -5.022 1.00 0.00 N ATOM 375 CA LEU A 25 3.538 -16.681 -4.255 1.00 0.00 C ATOM 376 C LEU A 25 3.568 -15.483 -5.198 1.00 0.00 C ATOM 377 O LEU A 25 4.372 -15.439 -6.128 1.00 0.00 O ATOM 378 CB LEU A 25 4.792 -16.660 -3.376 1.00 0.00 C ATOM 379 CG LEU A 25 4.855 -17.938 -2.529 1.00 0.00 C ATOM 380 CD1 LEU A 25 6.154 -17.944 -1.716 1.00 0.00 C ATOM 381 CD2 LEU A 25 3.650 -17.999 -1.576 1.00 0.00 C ATOM 0 H LEU A 25 4.399 -18.377 -5.147 1.00 0.00 H new ATOM 0 HA LEU A 25 2.648 -16.625 -3.628 1.00 0.00 H new ATOM 0 HB2 LEU A 25 5.683 -16.582 -3.999 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.778 -15.784 -2.728 1.00 0.00 H new ATOM 0 HG LEU A 25 4.830 -18.806 -3.187 1.00 0.00 H new ATOM 0 HD11 LEU A 25 6.202 -18.851 -1.113 1.00 0.00 H new ATOM 0 HD12 LEU A 25 7.007 -17.913 -2.393 1.00 0.00 H new ATOM 0 HD13 LEU A 25 6.178 -17.072 -1.062 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.704 -18.910 -0.979 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.664 -17.131 -0.916 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.727 -17.999 -2.156 1.00 0.00 H new ATOM 393 N TRP A 26 2.694 -14.509 -4.952 1.00 0.00 N ATOM 394 CA TRP A 26 2.639 -13.312 -5.790 1.00 0.00 C ATOM 395 C TRP A 26 3.584 -12.270 -5.251 1.00 0.00 C ATOM 396 O TRP A 26 3.598 -11.987 -4.058 1.00 0.00 O ATOM 397 CB TRP A 26 1.218 -12.760 -5.815 1.00 0.00 C ATOM 398 CG TRP A 26 0.342 -13.668 -6.631 1.00 0.00 C ATOM 399 CD1 TRP A 26 0.673 -14.913 -7.072 1.00 0.00 C ATOM 400 CD2 TRP A 26 -1.006 -13.419 -7.112 1.00 0.00 C ATOM 401 NE1 TRP A 26 -0.382 -15.425 -7.797 1.00 0.00 N ATOM 402 CE2 TRP A 26 -1.441 -14.547 -7.852 1.00 0.00 C ATOM 403 CE3 TRP A 26 -1.887 -12.339 -6.987 1.00 0.00 C ATOM 404 CZ2 TRP A 26 -2.704 -14.593 -8.444 1.00 0.00 C ATOM 405 CZ3 TRP A 26 -3.162 -12.380 -7.580 1.00 0.00 C ATOM 406 CH2 TRP A 26 -3.568 -13.505 -8.309 1.00 0.00 C ATOM 0 H TRP A 26 2.020 -14.524 -4.187 1.00 0.00 H new ATOM 0 HA TRP A 26 2.936 -13.573 -6.806 1.00 0.00 H new ATOM 0 HB2 TRP A 26 0.830 -12.679 -4.800 1.00 0.00 H new ATOM 0 HB3 TRP A 26 1.214 -11.756 -6.239 1.00 0.00 H new ATOM 0 HD1 TRP A 26 1.609 -15.417 -6.884 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -0.378 -16.344 -8.240 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -1.585 -11.465 -6.429 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -3.011 -15.465 -9.003 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -3.832 -11.539 -7.473 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -4.547 -13.531 -8.765 1.00 0.00 H new ATOM 417 N ALA A 27 4.367 -11.691 -6.138 1.00 0.00 N ATOM 418 CA ALA A 27 5.301 -10.676 -5.727 1.00 0.00 C ATOM 419 C ALA A 27 4.538 -9.561 -5.050 1.00 0.00 C ATOM 420 O ALA A 27 3.433 -9.207 -5.465 1.00 0.00 O ATOM 421 CB ALA A 27 6.048 -10.130 -6.938 1.00 0.00 C ATOM 0 H ALA A 27 4.373 -11.906 -7.135 1.00 0.00 H new ATOM 0 HA ALA A 27 6.027 -11.104 -5.035 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.752 -9.363 -6.616 1.00 0.00 H new ATOM 0 HB2 ALA A 27 6.591 -10.939 -7.426 1.00 0.00 H new ATOM 0 HB3 ALA A 27 5.336 -9.697 -7.640 1.00 0.00 H new ATOM 427 N PHE A 28 5.119 -9.019 -4.000 1.00 0.00 N ATOM 428 CA PHE A 28 4.474 -7.956 -3.259 1.00 0.00 C ATOM 429 C PHE A 28 4.663 -6.644 -4.001 1.00 0.00 C ATOM 430 O PHE A 28 5.750 -6.064 -3.997 1.00 0.00 O ATOM 431 CB PHE A 28 5.103 -7.881 -1.875 1.00 0.00 C ATOM 432 CG PHE A 28 4.255 -7.045 -0.945 1.00 0.00 C ATOM 433 CD1 PHE A 28 4.204 -5.652 -1.095 1.00 0.00 C ATOM 434 CD2 PHE A 28 3.525 -7.663 0.077 1.00 0.00 C ATOM 435 CE1 PHE A 28 3.423 -4.883 -0.225 1.00 0.00 C ATOM 436 CE2 PHE A 28 2.747 -6.894 0.945 1.00 0.00 C ATOM 437 CZ PHE A 28 2.694 -5.505 0.795 1.00 0.00 C ATOM 0 H PHE A 28 6.033 -9.296 -3.642 1.00 0.00 H new ATOM 0 HA PHE A 28 3.406 -8.150 -3.160 1.00 0.00 H new ATOM 0 HB2 PHE A 28 5.216 -8.885 -1.467 1.00 0.00 H new ATOM 0 HB3 PHE A 28 6.102 -7.452 -1.948 1.00 0.00 H new ATOM 0 HD1 PHE A 28 4.767 -5.173 -1.882 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.564 -8.736 0.194 1.00 0.00 H new ATOM 0 HE1 PHE A 28 3.383 -3.810 -0.341 1.00 0.00 H new ATOM 0 HE2 PHE A 28 2.185 -7.373 1.733 1.00 0.00 H new ATOM 0 HZ PHE A 28 2.091 -4.912 1.466 1.00 0.00 H new ATOM 447 N CYS A 29 3.597 -6.195 -4.654 1.00 0.00 N ATOM 448 CA CYS A 29 3.638 -4.959 -5.427 1.00 0.00 C ATOM 449 C CYS A 29 3.150 -3.776 -4.593 1.00 0.00 C ATOM 450 O CYS A 29 2.131 -3.864 -3.911 1.00 0.00 O ATOM 451 CB CYS A 29 2.761 -5.104 -6.667 1.00 0.00 C ATOM 452 SG CYS A 29 2.985 -3.640 -7.721 1.00 0.00 S ATOM 0 H CYS A 29 2.694 -6.668 -4.664 1.00 0.00 H new ATOM 0 HA CYS A 29 4.670 -4.771 -5.722 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.029 -6.007 -7.215 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.715 -5.205 -6.379 1.00 0.00 H new ATOM 0 HG CYS A 29 3.879 -2.858 -7.193 1.00 0.00 H new ATOM 458 N CYS A 30 3.886 -2.667 -4.657 1.00 0.00 N ATOM 459 CA CYS A 30 3.524 -1.466 -3.907 1.00 0.00 C ATOM 460 C CYS A 30 4.507 -0.337 -4.222 1.00 0.00 C ATOM 461 O CYS A 30 5.418 -0.571 -5.001 1.00 0.00 O ATOM 462 CB CYS A 30 3.524 -1.772 -2.394 1.00 0.00 C ATOM 463 SG CYS A 30 1.841 -2.166 -1.846 1.00 0.00 S ATOM 464 OXT CYS A 30 4.335 0.742 -3.679 1.00 0.00 O ATOM 0 H CYS A 30 4.733 -2.576 -5.218 1.00 0.00 H new ATOM 0 HA CYS A 30 2.523 -1.149 -4.200 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.190 -2.609 -2.183 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.905 -0.914 -1.840 1.00 0.00 H new ATOM 0 HG CYS A 30 1.215 -2.802 -2.791 1.00 0.00 H new