USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 242 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 ALA N :NH3+ -115:sc= 0.155 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -79:sc= -0.595! USER MOD Single : A 7 THR OG1 : rot -67:sc= 0.875 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -58:sc= -0.371 USER MOD Single : A 17 SER OG : rot -30:sc= -7.91! USER MOD Single : A 23 SER OG : rot -60:sc= 1.18 USER MOD Single : A 27 TYR OH : rot 180:sc= -0.0923 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.149 -13.455 5.426 1.00 0.00 N ATOM 2 CA ALA A 1 -1.456 -12.437 4.586 1.00 0.00 C ATOM 3 C ALA A 1 -1.248 -11.165 5.403 1.00 0.00 C ATOM 4 O ALA A 1 -1.730 -11.056 6.531 1.00 0.00 O ATOM 5 CB ALA A 1 -2.306 -12.132 3.352 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.516 -14.265 5.582 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.404 -13.034 6.342 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.011 -13.777 4.941 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.487 -12.821 4.266 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.800 -11.388 2.737 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.448 -13.045 2.774 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.276 -11.746 3.665 1.00 0.00 H new ATOM 13 N THR A 2 -0.529 -10.207 4.827 1.00 0.00 N ATOM 14 CA THR A 2 -0.263 -8.949 5.511 1.00 0.00 C ATOM 15 C THR A 2 -0.756 -7.774 4.680 1.00 0.00 C ATOM 16 O THR A 2 -0.189 -7.453 3.635 1.00 0.00 O ATOM 17 CB THR A 2 1.241 -8.803 5.759 1.00 0.00 C ATOM 18 OG1 THR A 2 1.697 -9.886 6.556 1.00 0.00 O ATOM 19 CG2 THR A 2 1.522 -7.483 6.479 1.00 0.00 C ATOM 0 H THR A 2 -0.123 -10.278 3.894 1.00 0.00 H new ATOM 0 HA THR A 2 -0.793 -8.953 6.463 1.00 0.00 H new ATOM 0 HB THR A 2 1.765 -8.808 4.803 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.660 -9.794 6.713 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.594 -7.384 6.653 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.176 -6.652 5.864 1.00 0.00 H new ATOM 0 HG23 THR A 2 0.997 -7.470 7.434 1.00 0.00 H new ATOM 27 N CYS A 3 -1.813 -7.139 5.159 1.00 0.00 N ATOM 28 CA CYS A 3 -2.383 -5.994 4.465 1.00 0.00 C ATOM 29 C CYS A 3 -1.666 -4.707 4.865 1.00 0.00 C ATOM 30 O CYS A 3 -1.409 -4.468 6.044 1.00 0.00 O ATOM 31 CB CYS A 3 -3.863 -5.868 4.816 1.00 0.00 C ATOM 32 SG CYS A 3 -4.750 -7.316 4.206 1.00 0.00 S ATOM 0 H CYS A 3 -2.293 -7.395 6.022 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.263 -6.148 3.393 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.986 -5.781 5.896 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.277 -4.962 4.374 1.00 0.00 H new ATOM 37 N TYR A 4 -1.354 -3.877 3.872 1.00 0.00 N ATOM 38 CA TYR A 4 -0.677 -2.612 4.133 1.00 0.00 C ATOM 39 C TYR A 4 -0.802 -1.682 2.930 1.00 0.00 C ATOM 40 O TYR A 4 -0.954 -2.138 1.795 1.00 0.00 O ATOM 41 CB TYR A 4 0.800 -2.860 4.440 1.00 0.00 C ATOM 42 CG TYR A 4 1.459 -3.519 3.252 1.00 0.00 C ATOM 43 CD1 TYR A 4 1.969 -2.736 2.211 1.00 0.00 C ATOM 44 CD2 TYR A 4 1.562 -4.914 3.195 1.00 0.00 C ATOM 45 CE1 TYR A 4 2.579 -3.346 1.109 1.00 0.00 C ATOM 46 CE2 TYR A 4 2.172 -5.525 2.093 1.00 0.00 C ATOM 47 CZ TYR A 4 2.681 -4.741 1.051 1.00 0.00 C ATOM 48 OH TYR A 4 3.284 -5.344 -0.035 1.00 0.00 O ATOM 0 H TYR A 4 -1.557 -4.056 2.889 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.149 -2.140 4.995 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.298 -1.918 4.669 1.00 0.00 H new ATOM 0 HB3 TYR A 4 0.897 -3.494 5.321 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.892 -1.660 2.258 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.171 -5.518 4.000 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.971 -2.741 0.304 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.250 -6.601 2.047 1.00 0.00 H new ATOM 0 HH TYR A 4 2.655 -5.368 -0.786 1.00 0.00 H new ATOM 58 N CYS A 5 -0.732 -0.377 3.182 1.00 0.00 N ATOM 59 CA CYS A 5 -0.837 0.596 2.108 1.00 0.00 C ATOM 60 C CYS A 5 0.541 0.929 1.544 1.00 0.00 C ATOM 61 O CYS A 5 1.516 1.037 2.288 1.00 0.00 O ATOM 62 CB CYS A 5 -1.488 1.875 2.621 1.00 0.00 C ATOM 63 SG CYS A 5 -2.819 1.482 3.782 1.00 0.00 S ATOM 0 H CYS A 5 -0.604 0.024 4.111 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.450 0.162 1.318 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.741 2.499 3.112 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.884 2.450 1.784 1.00 0.00 H new ATOM 68 N ARG A 6 0.613 1.097 0.227 1.00 0.00 N ATOM 69 CA ARG A 6 1.877 1.424 -0.422 1.00 0.00 C ATOM 70 C ARG A 6 1.673 2.493 -1.493 1.00 0.00 C ATOM 71 O ARG A 6 0.594 2.603 -2.074 1.00 0.00 O ATOM 72 CB ARG A 6 2.478 0.167 -1.059 1.00 0.00 C ATOM 73 CG ARG A 6 1.569 -0.343 -2.176 1.00 0.00 C ATOM 74 CD ARG A 6 2.432 -0.926 -3.294 1.00 0.00 C ATOM 75 NE ARG A 6 3.384 -1.890 -2.753 1.00 0.00 N ATOM 76 CZ ARG A 6 4.493 -2.203 -3.415 1.00 0.00 C ATOM 77 NH1 ARG A 6 4.752 -1.639 -4.560 1.00 0.00 N ATOM 78 NH2 ARG A 6 5.323 -3.077 -2.915 1.00 0.00 N ATOM 0 H ARG A 6 -0.182 1.013 -0.407 1.00 0.00 H new ATOM 0 HA ARG A 6 2.561 1.811 0.333 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.467 0.390 -1.458 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.607 -0.607 -0.303 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.889 -1.103 -1.790 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.953 0.470 -2.561 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.798 -1.410 -4.037 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.967 -0.125 -3.804 1.00 0.00 H new ATOM 0 HE ARG A 6 3.195 -2.331 -1.853 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.103 -0.956 -4.950 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.604 -1.881 -5.066 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.120 -3.518 -2.018 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.175 -3.319 -3.421 1.00 0.00 H new ATOM 92 N THR A 7 2.717 3.271 -1.758 1.00 0.00 N ATOM 93 CA THR A 7 2.636 4.314 -2.772 1.00 0.00 C ATOM 94 C THR A 7 2.847 3.723 -4.162 1.00 0.00 C ATOM 95 O THR A 7 3.923 3.853 -4.745 1.00 0.00 O ATOM 96 CB THR A 7 3.694 5.385 -2.503 1.00 0.00 C ATOM 97 OG1 THR A 7 4.157 5.913 -3.738 1.00 0.00 O ATOM 98 CG2 THR A 7 4.865 4.765 -1.739 1.00 0.00 C ATOM 0 H THR A 7 3.620 3.200 -1.290 1.00 0.00 H new ATOM 0 HA THR A 7 1.645 4.765 -2.728 1.00 0.00 H new ATOM 0 HB THR A 7 3.258 6.187 -1.907 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.655 5.222 -4.223 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.619 5.528 -1.547 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.508 4.361 -0.791 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.303 3.963 -2.333 1.00 0.00 H new ATOM 106 N GLY A 8 1.813 3.075 -4.689 1.00 0.00 N ATOM 107 CA GLY A 8 1.897 2.468 -6.013 1.00 0.00 C ATOM 108 C GLY A 8 1.362 1.040 -5.992 1.00 0.00 C ATOM 109 O GLY A 8 0.824 0.584 -4.982 1.00 0.00 O ATOM 0 H GLY A 8 0.913 2.957 -4.224 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.328 3.063 -6.727 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.933 2.468 -6.352 1.00 0.00 H new ATOM 113 N ARG A 9 1.519 0.337 -7.109 1.00 0.00 N ATOM 114 CA ARG A 9 1.053 -1.043 -7.204 1.00 0.00 C ATOM 115 C ARG A 9 1.922 -1.966 -6.361 1.00 0.00 C ATOM 116 O ARG A 9 3.074 -1.653 -6.064 1.00 0.00 O ATOM 117 CB ARG A 9 1.074 -1.521 -8.655 1.00 0.00 C ATOM 118 CG ARG A 9 -0.289 -1.272 -9.303 1.00 0.00 C ATOM 119 CD ARG A 9 -0.417 -2.150 -10.542 1.00 0.00 C ATOM 120 NE ARG A 9 0.593 -1.795 -11.532 1.00 0.00 N ATOM 121 CZ ARG A 9 1.097 -2.710 -12.357 1.00 0.00 C ATOM 122 NH1 ARG A 9 0.687 -3.948 -12.290 1.00 0.00 N ATOM 123 NH2 ARG A 9 2.000 -2.370 -13.233 1.00 0.00 N ATOM 0 H ARG A 9 1.962 0.696 -7.955 1.00 0.00 H new ATOM 0 HA ARG A 9 0.030 -1.073 -6.829 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.852 -0.996 -9.209 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.317 -2.583 -8.694 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.088 -1.498 -8.597 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.391 -0.221 -9.574 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.308 -3.198 -10.264 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.412 -2.036 -10.973 1.00 0.00 H new ATOM 0 HE ARG A 9 0.918 -0.830 -11.593 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.020 -4.215 -11.605 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.074 -4.648 -12.923 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.320 -1.403 -13.286 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.386 -3.071 -13.865 1.00 0.00 H new ATOM 137 N CYS A 10 1.353 -3.103 -5.971 1.00 0.00 N ATOM 138 CA CYS A 10 2.078 -4.071 -5.151 1.00 0.00 C ATOM 139 C CYS A 10 2.516 -5.265 -5.991 1.00 0.00 C ATOM 140 O CYS A 10 2.459 -5.227 -7.219 1.00 0.00 O ATOM 141 CB CYS A 10 1.192 -4.556 -4.002 1.00 0.00 C ATOM 142 SG CYS A 10 1.353 -3.430 -2.591 1.00 0.00 S ATOM 0 H CYS A 10 0.399 -3.376 -6.207 1.00 0.00 H new ATOM 0 HA CYS A 10 2.962 -3.579 -4.746 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.152 -4.602 -4.326 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.480 -5.566 -3.709 1.00 0.00 H new ATOM 147 N ALA A 11 2.954 -6.324 -5.317 1.00 0.00 N ATOM 148 CA ALA A 11 3.402 -7.527 -6.012 1.00 0.00 C ATOM 149 C ALA A 11 2.209 -8.382 -6.425 1.00 0.00 C ATOM 150 O ALA A 11 1.117 -8.248 -5.877 1.00 0.00 O ATOM 151 CB ALA A 11 4.330 -8.340 -5.109 1.00 0.00 C ATOM 0 H ALA A 11 3.008 -6.375 -4.300 1.00 0.00 H new ATOM 0 HA ALA A 11 3.945 -7.225 -6.908 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.659 -9.235 -5.637 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.198 -7.737 -4.842 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.796 -8.628 -4.204 1.00 0.00 H new ATOM 157 N THR A 12 2.430 -9.261 -7.394 1.00 0.00 N ATOM 158 CA THR A 12 1.368 -10.135 -7.876 1.00 0.00 C ATOM 159 C THR A 12 0.848 -11.017 -6.748 1.00 0.00 C ATOM 160 O THR A 12 -0.358 -11.212 -6.604 1.00 0.00 O ATOM 161 CB THR A 12 1.886 -11.010 -9.021 1.00 0.00 C ATOM 162 OG1 THR A 12 2.297 -10.181 -10.099 1.00 0.00 O ATOM 163 CG2 THR A 12 0.773 -11.945 -9.495 1.00 0.00 C ATOM 0 H THR A 12 3.329 -9.388 -7.859 1.00 0.00 H new ATOM 0 HA THR A 12 0.550 -9.514 -8.241 1.00 0.00 H new ATOM 0 HB THR A 12 2.732 -11.602 -8.671 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.631 -10.739 -10.832 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.143 -12.567 -10.310 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.455 -12.581 -8.669 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.074 -11.355 -9.845 1.00 0.00 H new ATOM 171 N ARG A 13 1.766 -11.545 -5.954 1.00 0.00 N ATOM 172 CA ARG A 13 1.394 -12.405 -4.838 1.00 0.00 C ATOM 173 C ARG A 13 0.469 -11.662 -3.881 1.00 0.00 C ATOM 174 O ARG A 13 -0.386 -12.269 -3.234 1.00 0.00 O ATOM 175 CB ARG A 13 2.651 -12.851 -4.087 1.00 0.00 C ATOM 176 CG ARG A 13 3.530 -13.713 -5.000 1.00 0.00 C ATOM 177 CD ARG A 13 2.924 -15.112 -5.135 1.00 0.00 C ATOM 178 NE ARG A 13 3.852 -15.996 -5.827 1.00 0.00 N ATOM 179 CZ ARG A 13 3.412 -16.967 -6.618 1.00 0.00 C ATOM 180 NH1 ARG A 13 2.129 -17.138 -6.789 1.00 0.00 N ATOM 181 NH2 ARG A 13 4.260 -17.750 -7.223 1.00 0.00 N ATOM 0 H ARG A 13 2.769 -11.395 -6.059 1.00 0.00 H new ATOM 0 HA ARG A 13 0.872 -13.278 -5.230 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.210 -11.979 -3.748 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.372 -13.416 -3.198 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.616 -13.248 -5.982 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.538 -13.781 -4.591 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.694 -15.514 -4.148 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.984 -15.058 -5.684 1.00 0.00 H new ATOM 0 HE ARG A 13 4.856 -15.867 -5.702 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.465 -16.526 -6.315 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.790 -17.884 -7.397 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.262 -17.617 -7.089 1.00 0.00 H new ATOM 0 HH22 ARG A 13 3.921 -18.496 -7.831 1.00 0.00 H new ATOM 195 N GLU A 14 0.646 -10.351 -3.791 1.00 0.00 N ATOM 196 CA GLU A 14 -0.175 -9.540 -2.901 1.00 0.00 C ATOM 197 C GLU A 14 -1.604 -9.441 -3.427 1.00 0.00 C ATOM 198 O GLU A 14 -1.879 -9.795 -4.574 1.00 0.00 O ATOM 199 CB GLU A 14 0.421 -8.136 -2.761 1.00 0.00 C ATOM 200 CG GLU A 14 1.936 -8.203 -2.922 1.00 0.00 C ATOM 201 CD GLU A 14 2.602 -7.119 -2.080 1.00 0.00 C ATOM 202 OE1 GLU A 14 1.888 -6.392 -1.412 1.00 0.00 O ATOM 203 OE2 GLU A 14 3.818 -7.039 -2.110 1.00 0.00 O ATOM 0 H GLU A 14 1.345 -9.829 -4.319 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.193 -10.021 -1.923 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.005 -7.473 -3.513 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.167 -7.718 -1.787 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.299 -9.185 -2.618 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.204 -8.075 -3.971 1.00 0.00 H new ATOM 210 N SER A 15 -2.512 -8.962 -2.579 1.00 0.00 N ATOM 211 CA SER A 15 -3.910 -8.826 -2.967 1.00 0.00 C ATOM 212 C SER A 15 -4.470 -7.490 -2.537 1.00 0.00 C ATOM 213 O SER A 15 -4.298 -7.073 -1.395 1.00 0.00 O ATOM 214 CB SER A 15 -4.728 -9.927 -2.333 1.00 0.00 C ATOM 215 OG SER A 15 -4.344 -10.084 -0.975 1.00 0.00 O ATOM 0 H SER A 15 -2.305 -8.664 -1.626 1.00 0.00 H new ATOM 0 HA SER A 15 -3.963 -8.896 -4.053 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.789 -9.687 -2.396 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.580 -10.862 -2.874 1.00 0.00 H new ATOM 0 HG SER A 15 -3.385 -10.281 -0.927 1.00 0.00 H new ATOM 221 N LEU A 16 -5.150 -6.832 -3.461 1.00 0.00 N ATOM 222 CA LEU A 16 -5.740 -5.526 -3.174 1.00 0.00 C ATOM 223 C LEU A 16 -7.017 -5.674 -2.356 1.00 0.00 C ATOM 224 O LEU A 16 -7.919 -6.428 -2.720 1.00 0.00 O ATOM 225 CB LEU A 16 -6.047 -4.781 -4.480 1.00 0.00 C ATOM 226 CG LEU A 16 -5.372 -3.404 -4.460 1.00 0.00 C ATOM 227 CD1 LEU A 16 -5.910 -2.585 -3.283 1.00 0.00 C ATOM 228 CD2 LEU A 16 -3.856 -3.580 -4.311 1.00 0.00 C ATOM 0 H LEU A 16 -5.309 -7.173 -4.409 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.018 -4.951 -2.593 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.690 -5.359 -5.332 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.124 -4.667 -4.600 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.588 -2.882 -5.392 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.429 -1.607 -3.270 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.987 -2.458 -3.390 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.697 -3.106 -2.350 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.376 -2.602 -4.297 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.640 -4.104 -3.380 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.473 -4.160 -5.151 1.00 0.00 H new ATOM 240 N SER A 17 -7.086 -4.947 -1.246 1.00 0.00 N ATOM 241 CA SER A 17 -8.260 -5.005 -0.383 1.00 0.00 C ATOM 242 C SER A 17 -9.062 -3.708 -0.466 1.00 0.00 C ATOM 243 O SER A 17 -10.253 -3.684 -0.150 1.00 0.00 O ATOM 244 CB SER A 17 -7.821 -5.242 1.059 1.00 0.00 C ATOM 245 OG SER A 17 -7.199 -4.072 1.554 1.00 0.00 O ATOM 0 H SER A 17 -6.351 -4.317 -0.925 1.00 0.00 H new ATOM 0 HA SER A 17 -8.895 -5.826 -0.717 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.682 -5.500 1.676 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.130 -6.084 1.108 1.00 0.00 H new ATOM 0 HG SER A 17 -6.766 -3.594 0.816 1.00 0.00 H new ATOM 251 N GLY A 18 -8.404 -2.633 -0.883 1.00 0.00 N ATOM 252 CA GLY A 18 -9.067 -1.337 -0.990 1.00 0.00 C ATOM 253 C GLY A 18 -8.050 -0.227 -1.228 1.00 0.00 C ATOM 254 O GLY A 18 -6.847 -0.480 -1.304 1.00 0.00 O ATOM 0 H GLY A 18 -7.420 -2.631 -1.151 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.787 -1.358 -1.808 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.627 -1.134 -0.077 1.00 0.00 H new ATOM 258 N VAL A 19 -8.538 1.003 -1.341 1.00 0.00 N ATOM 259 CA VAL A 19 -7.664 2.145 -1.566 1.00 0.00 C ATOM 260 C VAL A 19 -7.353 2.840 -0.241 1.00 0.00 C ATOM 261 O VAL A 19 -8.259 3.233 0.494 1.00 0.00 O ATOM 262 CB VAL A 19 -8.344 3.141 -2.515 1.00 0.00 C ATOM 263 CG1 VAL A 19 -9.856 3.129 -2.269 1.00 0.00 C ATOM 264 CG2 VAL A 19 -7.807 4.548 -2.250 1.00 0.00 C ATOM 0 H VAL A 19 -9.530 1.233 -1.281 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.734 1.792 -2.012 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.135 2.856 -3.546 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -10.340 3.836 -2.943 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -10.247 2.128 -2.452 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -10.059 3.414 -1.237 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -8.290 5.255 -2.924 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -8.017 4.829 -1.218 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.730 4.564 -2.418 1.00 0.00 H new ATOM 274 N CYS A 20 -6.069 2.984 0.050 1.00 0.00 N ATOM 275 CA CYS A 20 -5.626 3.629 1.280 1.00 0.00 C ATOM 276 C CYS A 20 -5.513 5.139 1.081 1.00 0.00 C ATOM 277 O CYS A 20 -5.714 5.649 -0.020 1.00 0.00 O ATOM 278 CB CYS A 20 -4.267 3.071 1.673 1.00 0.00 C ATOM 279 SG CYS A 20 -4.468 1.538 2.617 1.00 0.00 S ATOM 0 H CYS A 20 -5.311 2.662 -0.551 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.355 3.432 2.066 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.672 2.881 0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.723 3.804 2.268 1.00 0.00 H new ATOM 284 N GLU A 21 -5.186 5.846 2.157 1.00 0.00 N ATOM 285 CA GLU A 21 -5.041 7.296 2.097 1.00 0.00 C ATOM 286 C GLU A 21 -3.893 7.750 2.990 1.00 0.00 C ATOM 287 O GLU A 21 -3.985 7.685 4.215 1.00 0.00 O ATOM 288 CB GLU A 21 -6.342 7.966 2.545 1.00 0.00 C ATOM 289 CG GLU A 21 -6.183 9.485 2.468 1.00 0.00 C ATOM 290 CD GLU A 21 -7.473 10.168 2.906 1.00 0.00 C ATOM 291 OE1 GLU A 21 -7.995 9.791 3.943 1.00 0.00 O ATOM 292 OE2 GLU A 21 -7.920 11.055 2.199 1.00 0.00 O ATOM 0 H GLU A 21 -5.017 5.441 3.078 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.822 7.585 1.069 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.168 7.643 1.911 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.587 7.666 3.564 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.358 9.805 3.105 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -5.933 9.781 1.449 1.00 0.00 H new ATOM 299 N ILE A 22 -2.809 8.201 2.368 1.00 0.00 N ATOM 300 CA ILE A 22 -1.644 8.652 3.122 1.00 0.00 C ATOM 301 C ILE A 22 -1.157 10.006 2.604 1.00 0.00 C ATOM 302 O ILE A 22 -1.057 10.222 1.397 1.00 0.00 O ATOM 303 CB ILE A 22 -0.522 7.621 3.004 1.00 0.00 C ATOM 304 CG1 ILE A 22 -1.003 6.275 3.562 1.00 0.00 C ATOM 305 CG2 ILE A 22 0.688 8.101 3.813 1.00 0.00 C ATOM 306 CD1 ILE A 22 -0.078 5.162 3.076 1.00 0.00 C ATOM 0 H ILE A 22 -2.712 8.264 1.355 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.929 8.762 4.168 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.243 7.501 1.957 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.013 6.304 4.652 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.025 6.080 3.239 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.492 7.370 3.733 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.029 9.060 3.423 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.404 8.215 4.859 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.420 4.206 3.472 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.090 5.128 1.987 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.937 5.356 3.422 1.00 0.00 H new ATOM 318 N SER A 23 -0.855 10.917 3.521 1.00 0.00 N ATOM 319 CA SER A 23 -0.379 12.241 3.131 1.00 0.00 C ATOM 320 C SER A 23 -1.401 12.943 2.243 1.00 0.00 C ATOM 321 O SER A 23 -1.047 13.798 1.431 1.00 0.00 O ATOM 322 CB SER A 23 0.949 12.118 2.383 1.00 0.00 C ATOM 323 OG SER A 23 0.694 11.980 0.991 1.00 0.00 O ATOM 0 H SER A 23 -0.929 10.768 4.527 1.00 0.00 H new ATOM 0 HA SER A 23 -0.236 12.833 4.035 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.565 12.998 2.566 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.507 11.256 2.749 1.00 0.00 H new ATOM 0 HG SER A 23 0.160 11.173 0.835 1.00 0.00 H new ATOM 329 N GLY A 24 -2.667 12.575 2.403 1.00 0.00 N ATOM 330 CA GLY A 24 -3.737 13.176 1.612 1.00 0.00 C ATOM 331 C GLY A 24 -3.846 12.508 0.245 1.00 0.00 C ATOM 332 O GLY A 24 -4.806 12.735 -0.492 1.00 0.00 O ATOM 0 H GLY A 24 -2.978 11.868 3.069 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.684 13.082 2.143 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.547 14.242 1.486 1.00 0.00 H new ATOM 336 N ARG A 25 -2.861 11.680 -0.083 1.00 0.00 N ATOM 337 CA ARG A 25 -2.855 10.978 -1.359 1.00 0.00 C ATOM 338 C ARG A 25 -3.419 9.574 -1.200 1.00 0.00 C ATOM 339 O ARG A 25 -3.264 8.946 -0.152 1.00 0.00 O ATOM 340 CB ARG A 25 -1.432 10.906 -1.914 1.00 0.00 C ATOM 341 CG ARG A 25 -1.445 10.151 -3.244 1.00 0.00 C ATOM 342 CD ARG A 25 -0.047 10.185 -3.860 1.00 0.00 C ATOM 343 NE ARG A 25 0.296 11.544 -4.265 1.00 0.00 N ATOM 344 CZ ARG A 25 1.518 12.034 -4.073 1.00 0.00 C ATOM 345 NH1 ARG A 25 2.443 11.297 -3.517 1.00 0.00 N ATOM 346 NH2 ARG A 25 1.796 13.253 -4.444 1.00 0.00 N ATOM 0 H ARG A 25 -2.059 11.479 0.515 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.484 11.530 -2.058 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.034 11.911 -2.057 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.777 10.402 -1.203 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.760 9.119 -3.086 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.166 10.604 -3.925 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.684 9.818 -3.140 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.006 9.520 -4.723 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.415 12.130 -4.704 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.229 10.342 -3.228 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.379 11.677 -3.372 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.077 13.830 -4.881 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.732 13.630 -4.297 1.00 0.00 H new ATOM 360 N LEU A 26 -4.078 9.085 -2.244 1.00 0.00 N ATOM 361 CA LEU A 26 -4.663 7.752 -2.202 1.00 0.00 C ATOM 362 C LEU A 26 -3.581 6.681 -2.338 1.00 0.00 C ATOM 363 O LEU A 26 -2.725 6.753 -3.220 1.00 0.00 O ATOM 364 CB LEU A 26 -5.683 7.593 -3.331 1.00 0.00 C ATOM 365 CG LEU A 26 -6.937 8.411 -3.012 1.00 0.00 C ATOM 366 CD1 LEU A 26 -7.882 8.389 -4.216 1.00 0.00 C ATOM 367 CD2 LEU A 26 -7.643 7.802 -1.800 1.00 0.00 C ATOM 0 H LEU A 26 -4.219 9.586 -3.121 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.161 7.628 -1.240 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.250 7.926 -4.275 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.944 6.542 -3.453 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.654 9.441 -2.792 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -8.775 8.972 -3.989 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.379 8.820 -5.082 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.167 7.360 -4.436 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.537 8.382 -1.570 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.926 6.773 -2.023 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.971 7.816 -0.942 1.00 0.00 H new ATOM 379 N TYR A 27 -3.637 5.687 -1.456 1.00 0.00 N ATOM 380 CA TYR A 27 -2.671 4.592 -1.472 1.00 0.00 C ATOM 381 C TYR A 27 -3.364 3.276 -1.792 1.00 0.00 C ATOM 382 O TYR A 27 -4.585 3.173 -1.704 1.00 0.00 O ATOM 383 CB TYR A 27 -1.965 4.483 -0.126 1.00 0.00 C ATOM 384 CG TYR A 27 -0.738 5.364 -0.130 1.00 0.00 C ATOM 385 CD1 TYR A 27 -0.850 6.734 -0.394 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.519 4.800 0.122 1.00 0.00 C ATOM 387 CE1 TYR A 27 0.297 7.539 -0.401 1.00 0.00 C ATOM 388 CE2 TYR A 27 1.663 5.605 0.114 1.00 0.00 C ATOM 389 CZ TYR A 27 1.551 6.975 -0.147 1.00 0.00 C ATOM 390 OH TYR A 27 2.678 7.771 -0.155 1.00 0.00 O ATOM 0 H TYR A 27 -4.341 5.617 -0.721 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.932 4.803 -2.245 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.639 4.783 0.676 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.682 3.448 0.066 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.818 7.170 -0.592 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.605 3.742 0.323 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.212 8.597 -0.603 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.632 5.169 0.309 1.00 0.00 H new ATOM 0 HH TYR A 27 3.467 7.223 0.041 1.00 0.00 H new ATOM 400 N ARG A 28 -2.582 2.274 -2.171 1.00 0.00 N ATOM 401 CA ARG A 28 -3.144 0.971 -2.499 1.00 0.00 C ATOM 402 C ARG A 28 -2.903 -0.008 -1.357 1.00 0.00 C ATOM 403 O ARG A 28 -1.789 -0.109 -0.845 1.00 0.00 O ATOM 404 CB ARG A 28 -2.496 0.434 -3.781 1.00 0.00 C ATOM 405 CG ARG A 28 -2.908 1.309 -4.966 1.00 0.00 C ATOM 406 CD ARG A 28 -1.929 2.475 -5.108 1.00 0.00 C ATOM 407 NE ARG A 28 -2.298 3.303 -6.250 1.00 0.00 N ATOM 408 CZ ARG A 28 -3.266 4.209 -6.157 1.00 0.00 C ATOM 409 NH1 ARG A 28 -3.907 4.368 -5.033 1.00 0.00 N ATOM 410 NH2 ARG A 28 -3.578 4.939 -7.194 1.00 0.00 N ATOM 0 H ARG A 28 -1.568 2.337 -2.258 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.218 1.080 -2.653 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.411 0.430 -3.678 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.804 -0.597 -3.952 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.919 0.717 -5.881 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.920 1.687 -4.818 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.932 3.075 -4.198 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.915 2.095 -5.237 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.805 3.185 -7.135 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -3.666 3.797 -4.223 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.650 5.064 -4.963 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.079 4.814 -8.075 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.321 5.634 -7.123 1.00 0.00 H new ATOM 424 N LEU A 29 -3.949 -0.727 -0.960 1.00 0.00 N ATOM 425 CA LEU A 29 -3.831 -1.695 0.126 1.00 0.00 C ATOM 426 C LEU A 29 -3.711 -3.108 -0.422 1.00 0.00 C ATOM 427 O LEU A 29 -4.702 -3.709 -0.833 1.00 0.00 O ATOM 428 CB LEU A 29 -5.058 -1.603 1.035 1.00 0.00 C ATOM 429 CG LEU A 29 -4.973 -2.664 2.137 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.643 -2.519 2.875 1.00 0.00 C ATOM 431 CD2 LEU A 29 -6.121 -2.451 3.128 1.00 0.00 C ATOM 0 H LEU A 29 -4.881 -0.659 -1.370 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.932 -1.464 0.697 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.118 -0.609 1.479 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.966 -1.746 0.450 1.00 0.00 H new ATOM 0 HG LEU A 29 -5.043 -3.658 1.696 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.579 -3.272 3.660 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.821 -2.655 2.173 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.580 -1.526 3.319 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.066 -3.203 3.915 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.041 -1.457 3.569 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.074 -2.541 2.606 1.00 0.00 H new ATOM 443 N CYS A 30 -2.492 -3.635 -0.418 1.00 0.00 N ATOM 444 CA CYS A 30 -2.264 -4.986 -0.918 1.00 0.00 C ATOM 445 C CYS A 30 -1.980 -5.944 0.237 1.00 0.00 C ATOM 446 O CYS A 30 -1.341 -5.563 1.216 1.00 0.00 O ATOM 447 CB CYS A 30 -1.089 -4.994 -1.894 1.00 0.00 C ATOM 448 SG CYS A 30 0.406 -4.386 -1.089 1.00 0.00 S ATOM 0 H CYS A 30 -1.657 -3.156 -0.080 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.164 -5.317 -1.436 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.924 -6.006 -2.265 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.322 -4.372 -2.758 1.00 0.00 H new ATOM 453 N CYS A 31 -2.452 -7.189 0.132 1.00 0.00 N ATOM 454 CA CYS A 31 -2.225 -8.150 1.195 1.00 0.00 C ATOM 455 C CYS A 31 -1.442 -9.347 0.667 1.00 0.00 C ATOM 456 O CYS A 31 -1.767 -9.899 -0.382 1.00 0.00 O ATOM 457 CB CYS A 31 -3.566 -8.609 1.753 1.00 0.00 C ATOM 458 SG CYS A 31 -4.561 -7.170 2.206 1.00 0.00 S ATOM 0 H CYS A 31 -2.982 -7.543 -0.664 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.643 -7.679 1.987 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.093 -9.209 1.011 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.410 -9.244 2.625 1.00 0.00 H new ATOM 463 N ARG A 32 -0.405 -9.741 1.401 1.00 0.00 N ATOM 464 CA ARG A 32 0.421 -10.872 0.994 1.00 0.00 C ATOM 465 C ARG A 32 0.827 -11.702 2.206 1.00 0.00 C ATOM 466 O ARG A 32 1.316 -11.121 3.162 1.00 0.00 O ATOM 467 CB ARG A 32 1.667 -10.365 0.274 1.00 0.00 C ATOM 468 CG ARG A 32 2.609 -9.711 1.282 1.00 0.00 C ATOM 469 CD ARG A 32 3.366 -8.582 0.591 1.00 0.00 C ATOM 470 NE ARG A 32 4.325 -7.977 1.512 1.00 0.00 N ATOM 471 CZ ARG A 32 5.461 -7.440 1.074 1.00 0.00 C ATOM 472 NH1 ARG A 32 5.733 -7.435 -0.201 1.00 0.00 N ATOM 473 NH2 ARG A 32 6.304 -6.915 1.922 1.00 0.00 N ATOM 474 OXT ARG A 32 0.644 -12.907 2.162 1.00 0.00 O ATOM 0 H ARG A 32 -0.119 -9.297 2.274 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.158 -11.503 0.319 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.171 -11.191 -0.228 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.387 -9.647 -0.497 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.044 -9.322 2.129 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.309 -10.448 1.677 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.887 -8.967 -0.286 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.664 -7.827 0.238 1.00 0.00 H new ATOM 0 HE ARG A 32 4.120 -7.966 2.511 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.075 -7.843 -0.865 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.604 -7.023 -0.535 1.00 0.00 H new ATOM 0 HH21 ARG A 32 6.092 -6.917 2.920 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.175 -6.503 1.587 1.00 0.00 H new