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+ -113:sc= 0.14 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -77:sc= 0.336! USER MOD Single : A 7 THR OG1 : rot -67:sc= 0.964 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -55:sc= -0.764 USER MOD Single : A 17 SER OG : rot 82:sc= -8! USER MOD Single : A 23 SER OG : rot 59:sc= -0.868! USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.222 -13.320 5.551 1.00 0.00 N ATOM 2 CA ALA A 1 -1.465 -12.377 4.679 1.00 0.00 C ATOM 3 C ALA A 1 -1.148 -11.107 5.462 1.00 0.00 C ATOM 4 O ALA A 1 -1.550 -10.965 6.617 1.00 0.00 O ATOM 5 CB ALA A 1 -2.312 -12.031 3.453 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.638 -14.158 5.746 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.461 -12.849 6.447 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.097 -13.612 5.070 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.534 -12.842 4.355 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.761 -11.341 2.813 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.536 -12.941 2.897 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.243 -11.563 3.774 1.00 0.00 H new ATOM 13 N THR A 2 -0.429 -10.187 4.827 1.00 0.00 N ATOM 14 CA THR A 2 -0.069 -8.932 5.473 1.00 0.00 C ATOM 15 C THR A 2 -0.585 -7.752 4.667 1.00 0.00 C ATOM 16 O THR A 2 -0.059 -7.439 3.601 1.00 0.00 O ATOM 17 CB THR A 2 1.455 -8.833 5.604 1.00 0.00 C ATOM 18 OG1 THR A 2 1.926 -9.838 6.492 1.00 0.00 O ATOM 19 CG2 THR A 2 1.837 -7.454 6.144 1.00 0.00 C ATOM 0 H THR A 2 -0.086 -10.287 3.871 1.00 0.00 H new ATOM 0 HA THR A 2 -0.523 -8.909 6.464 1.00 0.00 H new ATOM 0 HB THR A 2 1.909 -8.976 4.623 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.901 -9.773 6.572 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.921 -7.387 6.236 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.483 -6.684 5.459 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.380 -7.307 7.123 1.00 0.00 H new ATOM 27 N CYS A 3 -1.611 -7.100 5.194 1.00 0.00 N ATOM 28 CA CYS A 3 -2.201 -5.947 4.528 1.00 0.00 C ATOM 29 C CYS A 3 -1.442 -4.671 4.881 1.00 0.00 C ATOM 30 O CYS A 3 -1.098 -4.441 6.040 1.00 0.00 O ATOM 31 CB CYS A 3 -3.661 -5.796 4.950 1.00 0.00 C ATOM 32 SG CYS A 3 -4.610 -7.230 4.393 1.00 0.00 S ATOM 0 H CYS A 3 -2.052 -7.349 6.079 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.141 -6.107 3.451 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.728 -5.703 6.034 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.080 -4.884 4.525 1.00 0.00 H new ATOM 37 N TYR A 4 -1.189 -3.841 3.871 1.00 0.00 N ATOM 38 CA TYR A 4 -0.476 -2.585 4.089 1.00 0.00 C ATOM 39 C TYR A 4 -0.665 -1.650 2.898 1.00 0.00 C ATOM 40 O TYR A 4 -0.879 -2.099 1.771 1.00 0.00 O ATOM 41 CB TYR A 4 1.013 -2.860 4.298 1.00 0.00 C ATOM 42 CG TYR A 4 1.586 -3.499 3.057 1.00 0.00 C ATOM 43 CD1 TYR A 4 2.020 -2.698 1.994 1.00 0.00 C ATOM 44 CD2 TYR A 4 1.683 -4.893 2.968 1.00 0.00 C ATOM 45 CE1 TYR A 4 2.554 -3.291 0.845 1.00 0.00 C ATOM 46 CE2 TYR A 4 2.217 -5.485 1.817 1.00 0.00 C ATOM 47 CZ TYR A 4 2.654 -4.683 0.757 1.00 0.00 C ATOM 48 OH TYR A 4 3.181 -5.263 -0.378 1.00 0.00 O ATOM 0 H TYR A 4 -1.464 -4.013 2.904 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.883 -2.105 4.979 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.538 -1.930 4.517 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.155 -3.516 5.157 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.943 -1.623 2.061 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.346 -5.511 3.787 1.00 0.00 H new ATOM 0 HE1 TYR A 4 2.889 -2.673 0.025 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.292 -6.560 1.747 1.00 0.00 H new ATOM 0 HH TYR A 4 2.509 -5.255 -1.092 1.00 0.00 H new ATOM 58 N CYS A 5 -0.577 -0.347 3.151 1.00 0.00 N ATOM 59 CA CYS A 5 -0.741 0.634 2.090 1.00 0.00 C ATOM 60 C CYS A 5 0.608 0.958 1.452 1.00 0.00 C ATOM 61 O CYS A 5 1.623 1.061 2.141 1.00 0.00 O ATOM 62 CB CYS A 5 -1.355 1.916 2.654 1.00 0.00 C ATOM 63 SG CYS A 5 -2.720 1.526 3.784 1.00 0.00 S ATOM 0 H CYS A 5 -0.395 0.048 4.073 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.403 0.215 1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.592 2.490 3.180 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.718 2.541 1.838 1.00 0.00 H new ATOM 68 N ARG A 6 0.611 1.117 0.133 1.00 0.00 N ATOM 69 CA ARG A 6 1.841 1.430 -0.588 1.00 0.00 C ATOM 70 C ARG A 6 1.596 2.527 -1.621 1.00 0.00 C ATOM 71 O ARG A 6 0.467 2.735 -2.065 1.00 0.00 O ATOM 72 CB ARG A 6 2.366 0.178 -1.296 1.00 0.00 C ATOM 73 CG ARG A 6 1.398 -0.248 -2.405 1.00 0.00 C ATOM 74 CD ARG A 6 2.183 -0.925 -3.521 1.00 0.00 C ATOM 75 NE ARG A 6 2.887 0.072 -4.319 1.00 0.00 N ATOM 76 CZ ARG A 6 4.112 -0.155 -4.781 1.00 0.00 C ATOM 77 NH1 ARG A 6 4.712 -1.285 -4.520 1.00 0.00 N ATOM 78 NH2 ARG A 6 4.720 0.754 -5.494 1.00 0.00 N ATOM 0 H ARG A 6 -0.218 1.035 -0.456 1.00 0.00 H new ATOM 0 HA ARG A 6 2.579 1.781 0.133 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.351 0.377 -1.719 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.486 -0.632 -0.577 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.647 -0.930 -2.007 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.866 0.620 -2.793 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.896 -1.631 -3.097 1.00 0.00 H new ATOM 0 HD3 ARG A 6 1.507 -1.498 -4.156 1.00 0.00 H new ATOM 0 HE ARG A 6 2.431 0.960 -4.526 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.240 -1.996 -3.960 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.652 -1.457 -4.876 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.255 1.639 -5.697 1.00 0.00 H new ATOM 0 HH22 ARG A 6 5.660 0.579 -5.848 1.00 0.00 H new ATOM 92 N THR A 7 2.659 3.222 -2.006 1.00 0.00 N ATOM 93 CA THR A 7 2.543 4.289 -2.994 1.00 0.00 C ATOM 94 C THR A 7 2.682 3.726 -4.405 1.00 0.00 C ATOM 95 O THR A 7 3.626 4.055 -5.122 1.00 0.00 O ATOM 96 CB THR A 7 3.625 5.342 -2.752 1.00 0.00 C ATOM 97 OG1 THR A 7 3.645 6.257 -3.838 1.00 0.00 O ATOM 98 CG2 THR A 7 4.987 4.657 -2.634 1.00 0.00 C ATOM 0 H THR A 7 3.604 3.069 -1.653 1.00 0.00 H new ATOM 0 HA THR A 7 1.560 4.750 -2.894 1.00 0.00 H new ATOM 0 HB THR A 7 3.410 5.880 -1.829 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.947 5.796 -4.648 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.758 5.408 -2.462 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.970 3.956 -1.800 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.205 4.119 -3.556 1.00 0.00 H new ATOM 106 N GLY A 8 1.737 2.875 -4.795 1.00 0.00 N ATOM 107 CA GLY A 8 1.764 2.273 -6.125 1.00 0.00 C ATOM 108 C GLY A 8 1.237 0.840 -6.082 1.00 0.00 C ATOM 109 O GLY A 8 0.747 0.385 -5.050 1.00 0.00 O ATOM 0 H GLY A 8 0.949 2.588 -4.214 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.160 2.867 -6.810 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.783 2.279 -6.511 1.00 0.00 H new ATOM 113 N ARG A 9 1.348 0.135 -7.208 1.00 0.00 N ATOM 114 CA ARG A 9 0.888 -1.246 -7.290 1.00 0.00 C ATOM 115 C ARG A 9 1.779 -2.158 -6.455 1.00 0.00 C ATOM 116 O ARG A 9 2.927 -1.825 -6.161 1.00 0.00 O ATOM 117 CB ARG A 9 0.897 -1.708 -8.742 1.00 0.00 C ATOM 118 CG ARG A 9 0.121 -3.016 -8.848 1.00 0.00 C ATOM 119 CD ARG A 9 0.008 -3.420 -10.311 1.00 0.00 C ATOM 120 NE ARG A 9 1.327 -3.720 -10.863 1.00 0.00 N ATOM 121 CZ ARG A 9 1.622 -3.448 -12.132 1.00 0.00 C ATOM 122 NH1 ARG A 9 0.725 -2.908 -12.913 1.00 0.00 N ATOM 123 NH2 ARG A 9 2.810 -3.724 -12.600 1.00 0.00 N ATOM 0 H ARG A 9 1.751 0.498 -8.072 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.128 -1.297 -6.899 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.446 -0.949 -9.382 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.921 -1.848 -9.087 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.626 -3.798 -8.281 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.872 -2.899 -8.414 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.639 -4.292 -10.404 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.457 -2.616 -10.881 1.00 0.00 H new ATOM 0 HE ARG A 9 2.035 -4.146 -10.265 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.204 -2.694 -12.551 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.954 -2.701 -13.885 1.00 0.00 H new ATOM 0 HH21 ARG A 9 3.511 -4.148 -11.993 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.036 -3.516 -13.573 1.00 0.00 H new ATOM 137 N CYS A 10 1.238 -3.307 -6.067 1.00 0.00 N ATOM 138 CA CYS A 10 1.989 -4.260 -5.257 1.00 0.00 C ATOM 139 C CYS A 10 2.378 -5.477 -6.089 1.00 0.00 C ATOM 140 O CYS A 10 2.270 -5.461 -7.315 1.00 0.00 O ATOM 141 CB CYS A 10 1.152 -4.704 -4.058 1.00 0.00 C ATOM 142 SG CYS A 10 1.323 -3.499 -2.719 1.00 0.00 S ATOM 0 H CYS A 10 0.289 -3.600 -6.298 1.00 0.00 H new ATOM 0 HA CYS A 10 2.896 -3.771 -4.902 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.105 -4.796 -4.347 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.477 -5.688 -3.719 1.00 0.00 H new ATOM 147 N ALA A 11 2.830 -6.530 -5.415 1.00 0.00 N ATOM 148 CA ALA A 11 3.235 -7.749 -6.105 1.00 0.00 C ATOM 149 C ALA A 11 2.016 -8.592 -6.467 1.00 0.00 C ATOM 150 O ALA A 11 0.950 -8.450 -5.870 1.00 0.00 O ATOM 151 CB ALA A 11 4.179 -8.564 -5.219 1.00 0.00 C ATOM 0 H ALA A 11 2.924 -6.564 -4.400 1.00 0.00 H new ATOM 0 HA ALA A 11 3.752 -7.468 -7.022 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.476 -9.473 -5.743 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.065 -7.972 -4.989 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.670 -8.829 -4.292 1.00 0.00 H new ATOM 157 N THR A 12 2.181 -9.466 -7.451 1.00 0.00 N ATOM 158 CA THR A 12 1.089 -10.328 -7.887 1.00 0.00 C ATOM 159 C THR A 12 0.623 -11.216 -6.739 1.00 0.00 C ATOM 160 O THR A 12 -0.575 -11.418 -6.544 1.00 0.00 O ATOM 161 CB THR A 12 1.543 -11.198 -9.062 1.00 0.00 C ATOM 162 OG1 THR A 12 1.609 -10.403 -10.238 1.00 0.00 O ATOM 163 CG2 THR A 12 0.543 -12.337 -9.269 1.00 0.00 C ATOM 0 H THR A 12 3.055 -9.597 -7.960 1.00 0.00 H new ATOM 0 HA THR A 12 0.258 -9.699 -8.207 1.00 0.00 H new ATOM 0 HB THR A 12 2.527 -11.615 -8.849 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.901 -10.957 -10.992 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.866 -12.957 -10.106 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.492 -12.945 -8.366 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.442 -11.922 -9.484 1.00 0.00 H new ATOM 171 N ARG A 13 1.576 -11.747 -5.988 1.00 0.00 N ATOM 172 CA ARG A 13 1.256 -12.617 -4.862 1.00 0.00 C ATOM 173 C ARG A 13 0.373 -11.886 -3.858 1.00 0.00 C ATOM 174 O ARG A 13 -0.447 -12.500 -3.176 1.00 0.00 O ATOM 175 CB ARG A 13 2.546 -13.077 -4.176 1.00 0.00 C ATOM 176 CG ARG A 13 3.400 -13.880 -5.160 1.00 0.00 C ATOM 177 CD ARG A 13 2.791 -15.269 -5.364 1.00 0.00 C ATOM 178 NE ARG A 13 3.687 -16.103 -6.156 1.00 0.00 N ATOM 179 CZ ARG A 13 4.514 -16.966 -5.577 1.00 0.00 C ATOM 180 NH1 ARG A 13 4.534 -17.081 -4.277 1.00 0.00 N ATOM 181 NH2 ARG A 13 5.306 -17.700 -6.307 1.00 0.00 N ATOM 0 H ARG A 13 2.573 -11.593 -6.135 1.00 0.00 H new ATOM 0 HA ARG A 13 0.716 -13.486 -5.237 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.105 -12.213 -3.816 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.308 -13.688 -3.305 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.461 -13.356 -6.114 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.418 -13.972 -4.781 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.606 -15.738 -4.398 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.827 -15.181 -5.865 1.00 0.00 H new ATOM 0 HE ARG A 13 3.679 -16.022 -7.173 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.914 -16.508 -3.705 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.170 -17.744 -3.833 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.291 -17.612 -7.323 1.00 0.00 H new ATOM 0 HH22 ARG A 13 5.941 -18.363 -5.862 1.00 0.00 H new ATOM 195 N GLU A 14 0.545 -10.573 -3.768 1.00 0.00 N ATOM 196 CA GLU A 14 -0.243 -9.768 -2.839 1.00 0.00 C ATOM 197 C GLU A 14 -1.688 -9.674 -3.311 1.00 0.00 C ATOM 198 O GLU A 14 -2.029 -10.140 -4.399 1.00 0.00 O ATOM 199 CB GLU A 14 0.357 -8.366 -2.725 1.00 0.00 C ATOM 200 CG GLU A 14 1.867 -8.434 -2.937 1.00 0.00 C ATOM 201 CD GLU A 14 2.544 -7.282 -2.208 1.00 0.00 C ATOM 202 OE1 GLU A 14 1.834 -6.471 -1.638 1.00 0.00 O ATOM 203 OE2 GLU A 14 3.763 -7.227 -2.231 1.00 0.00 O ATOM 0 H GLU A 14 1.218 -10.044 -4.323 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.224 -10.248 -1.860 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.094 -7.705 -3.465 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.136 -7.944 -1.744 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.252 -9.385 -2.570 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.096 -8.387 -4.002 1.00 0.00 H new ATOM 210 N SER A 15 -2.536 -9.075 -2.478 1.00 0.00 N ATOM 211 CA SER A 15 -3.946 -8.931 -2.816 1.00 0.00 C ATOM 212 C SER A 15 -4.446 -7.541 -2.480 1.00 0.00 C ATOM 213 O SER A 15 -4.256 -7.064 -1.368 1.00 0.00 O ATOM 214 CB SER A 15 -4.767 -9.949 -2.052 1.00 0.00 C ATOM 215 OG SER A 15 -4.216 -10.131 -0.756 1.00 0.00 O ATOM 0 H SER A 15 -2.273 -8.685 -1.573 1.00 0.00 H new ATOM 0 HA SER A 15 -4.053 -9.095 -3.888 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.801 -9.613 -1.974 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.780 -10.897 -2.589 1.00 0.00 H new ATOM 0 HG SER A 15 -3.269 -10.372 -0.834 1.00 0.00 H new ATOM 221 N LEU A 16 -5.095 -6.910 -3.448 1.00 0.00 N ATOM 222 CA LEU A 16 -5.625 -5.563 -3.247 1.00 0.00 C ATOM 223 C LEU A 16 -6.935 -5.603 -2.473 1.00 0.00 C ATOM 224 O LEU A 16 -7.870 -6.306 -2.852 1.00 0.00 O ATOM 225 CB LEU A 16 -5.844 -4.871 -4.598 1.00 0.00 C ATOM 226 CG LEU A 16 -5.055 -3.556 -4.645 1.00 0.00 C ATOM 227 CD1 LEU A 16 -5.607 -2.595 -3.592 1.00 0.00 C ATOM 228 CD2 LEU A 16 -3.576 -3.835 -4.358 1.00 0.00 C ATOM 0 H LEU A 16 -5.268 -7.302 -4.374 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.896 -4.998 -2.667 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.524 -5.526 -5.408 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -6.906 -4.674 -4.748 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.153 -3.108 -5.634 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.048 -1.660 -3.624 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.659 -2.396 -3.797 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.509 -3.043 -2.603 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.016 -2.900 -4.392 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.475 -4.283 -3.369 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.183 -4.521 -5.109 1.00 0.00 H new ATOM 240 N SER A 17 -6.994 -4.841 -1.384 1.00 0.00 N ATOM 241 CA SER A 17 -8.196 -4.796 -0.563 1.00 0.00 C ATOM 242 C SER A 17 -8.955 -3.490 -0.779 1.00 0.00 C ATOM 243 O SER A 17 -10.174 -3.437 -0.619 1.00 0.00 O ATOM 244 CB SER A 17 -7.819 -4.928 0.912 1.00 0.00 C ATOM 245 OG SER A 17 -7.256 -3.704 1.363 1.00 0.00 O ATOM 0 H SER A 17 -6.230 -4.252 -1.053 1.00 0.00 H new ATOM 0 HA SER A 17 -8.841 -5.625 -0.855 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.700 -5.176 1.504 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.106 -5.741 1.046 1.00 0.00 H new ATOM 0 HG SER A 17 -7.975 -3.076 1.587 1.00 0.00 H new ATOM 251 N GLY A 18 -8.224 -2.440 -1.133 1.00 0.00 N ATOM 252 CA GLY A 18 -8.838 -1.135 -1.355 1.00 0.00 C ATOM 253 C GLY A 18 -7.775 -0.052 -1.506 1.00 0.00 C ATOM 254 O GLY A 18 -6.578 -0.330 -1.442 1.00 0.00 O ATOM 0 H GLY A 18 -7.214 -2.465 -1.272 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.459 -1.168 -2.250 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.495 -0.891 -0.520 1.00 0.00 H new ATOM 258 N VAL A 19 -8.218 1.181 -1.710 1.00 0.00 N ATOM 259 CA VAL A 19 -7.292 2.297 -1.868 1.00 0.00 C ATOM 260 C VAL A 19 -7.110 3.021 -0.535 1.00 0.00 C ATOM 261 O VAL A 19 -8.059 3.571 0.020 1.00 0.00 O ATOM 262 CB VAL A 19 -7.837 3.279 -2.908 1.00 0.00 C ATOM 263 CG1 VAL A 19 -9.208 3.796 -2.459 1.00 0.00 C ATOM 264 CG2 VAL A 19 -6.874 4.459 -3.051 1.00 0.00 C ATOM 0 H VAL A 19 -9.204 1.434 -1.770 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.329 1.910 -2.201 1.00 0.00 H new ATOM 0 HB VAL A 19 -7.936 2.770 -3.867 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.594 4.495 -3.201 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -9.897 2.958 -2.357 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.109 4.303 -1.499 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.262 5.158 -3.792 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.774 4.966 -2.091 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.898 4.095 -3.372 1.00 0.00 H new ATOM 274 N CYS A 20 -5.882 3.011 -0.031 1.00 0.00 N ATOM 275 CA CYS A 20 -5.573 3.663 1.237 1.00 0.00 C ATOM 276 C CYS A 20 -5.557 5.179 1.067 1.00 0.00 C ATOM 277 O CYS A 20 -5.889 5.700 0.001 1.00 0.00 O ATOM 278 CB CYS A 20 -4.206 3.195 1.729 1.00 0.00 C ATOM 279 SG CYS A 20 -4.361 1.615 2.607 1.00 0.00 S ATOM 0 H CYS A 20 -5.085 2.560 -0.479 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.340 3.398 1.964 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.526 3.084 0.884 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.773 3.946 2.390 1.00 0.00 H new ATOM 284 N GLU A 21 -5.163 5.884 2.122 1.00 0.00 N ATOM 285 CA GLU A 21 -5.105 7.340 2.077 1.00 0.00 C ATOM 286 C GLU A 21 -4.048 7.858 3.045 1.00 0.00 C ATOM 287 O GLU A 21 -4.251 7.858 4.257 1.00 0.00 O ATOM 288 CB GLU A 21 -6.468 7.931 2.442 1.00 0.00 C ATOM 289 CG GLU A 21 -6.419 9.451 2.290 1.00 0.00 C ATOM 290 CD GLU A 21 -7.787 10.050 2.591 1.00 0.00 C ATOM 291 OE1 GLU A 21 -8.751 9.302 2.593 1.00 0.00 O ATOM 292 OE2 GLU A 21 -7.852 11.248 2.817 1.00 0.00 O ATOM 0 H GLU A 21 -4.881 5.474 3.013 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.840 7.645 1.065 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -7.242 7.515 1.797 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.730 7.665 3.466 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -5.673 9.868 2.967 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -6.113 9.714 1.277 1.00 0.00 H new ATOM 299 N ILE A 22 -2.916 8.295 2.499 1.00 0.00 N ATOM 300 CA ILE A 22 -1.827 8.803 3.328 1.00 0.00 C ATOM 301 C ILE A 22 -1.474 10.237 2.937 1.00 0.00 C ATOM 302 O ILE A 22 -1.325 10.552 1.757 1.00 0.00 O ATOM 303 CB ILE A 22 -0.592 7.916 3.169 1.00 0.00 C ATOM 304 CG1 ILE A 22 -1.020 6.450 3.066 1.00 0.00 C ATOM 305 CG2 ILE A 22 0.321 8.093 4.384 1.00 0.00 C ATOM 306 CD1 ILE A 22 -1.632 6.003 4.388 1.00 0.00 C ATOM 0 H ILE A 22 -2.730 8.308 1.496 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.155 8.791 4.367 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.057 8.202 2.263 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.742 6.327 2.259 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.160 5.826 2.822 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.202 7.461 4.272 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.629 9.136 4.459 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.217 7.808 5.288 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.936 4.959 4.313 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.896 6.110 5.185 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.502 6.619 4.613 1.00 0.00 H new ATOM 318 N SER A 23 -1.344 11.103 3.934 1.00 0.00 N ATOM 319 CA SER A 23 -1.005 12.500 3.677 1.00 0.00 C ATOM 320 C SER A 23 -1.994 13.124 2.696 1.00 0.00 C ATOM 321 O SER A 23 -1.641 14.019 1.929 1.00 0.00 O ATOM 322 CB SER A 23 0.405 12.593 3.104 1.00 0.00 C ATOM 323 OG SER A 23 0.684 11.420 2.351 1.00 0.00 O ATOM 0 H SER A 23 -1.466 10.868 4.919 1.00 0.00 H new ATOM 0 HA SER A 23 -1.055 13.045 4.620 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.495 13.476 2.471 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.131 12.703 3.910 1.00 0.00 H new ATOM 0 HG SER A 23 0.022 11.326 1.634 1.00 0.00 H new ATOM 329 N GLY A 24 -3.232 12.645 2.728 1.00 0.00 N ATOM 330 CA GLY A 24 -4.266 13.163 1.838 1.00 0.00 C ATOM 331 C GLY A 24 -4.191 12.492 0.471 1.00 0.00 C ATOM 332 O GLY A 24 -5.124 12.581 -0.328 1.00 0.00 O ATOM 0 H GLY A 24 -3.544 11.904 3.356 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.249 12.993 2.278 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -4.149 14.241 1.726 1.00 0.00 H new ATOM 336 N ARG A 25 -3.079 11.812 0.212 1.00 0.00 N ATOM 337 CA ARG A 25 -2.892 11.123 -1.059 1.00 0.00 C ATOM 338 C ARG A 25 -3.468 9.716 -0.991 1.00 0.00 C ATOM 339 O ARG A 25 -3.597 9.142 0.089 1.00 0.00 O ATOM 340 CB ARG A 25 -1.404 11.056 -1.405 1.00 0.00 C ATOM 341 CG ARG A 25 -1.227 10.388 -2.771 1.00 0.00 C ATOM 342 CD ARG A 25 0.260 10.309 -3.114 1.00 0.00 C ATOM 343 NE ARG A 25 0.439 9.793 -4.467 1.00 0.00 N ATOM 344 CZ ARG A 25 1.652 9.568 -4.959 1.00 0.00 C ATOM 345 NH1 ARG A 25 2.709 9.811 -4.233 1.00 0.00 N ATOM 346 NH2 ARG A 25 1.788 9.101 -6.171 1.00 0.00 N ATOM 0 H ARG A 25 -2.298 11.724 0.862 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.416 11.680 -1.835 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.978 12.059 -1.421 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.867 10.494 -0.641 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.661 9.388 -2.757 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.757 10.955 -3.536 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.713 11.297 -3.031 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.771 9.663 -2.400 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.380 9.602 -5.044 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.605 10.174 -3.286 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.640 9.637 -4.613 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.963 8.909 -6.739 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.719 8.928 -6.549 1.00 0.00 H new ATOM 360 N LEU A 26 -3.817 9.167 -2.150 1.00 0.00 N ATOM 361 CA LEU A 26 -4.381 7.823 -2.207 1.00 0.00 C ATOM 362 C LEU A 26 -3.275 6.772 -2.286 1.00 0.00 C ATOM 363 O LEU A 26 -2.368 6.869 -3.112 1.00 0.00 O ATOM 364 CB LEU A 26 -5.298 7.693 -3.425 1.00 0.00 C ATOM 365 CG LEU A 26 -6.708 8.164 -3.064 1.00 0.00 C ATOM 366 CD1 LEU A 26 -6.721 9.685 -2.912 1.00 0.00 C ATOM 367 CD2 LEU A 26 -7.681 7.753 -4.172 1.00 0.00 C ATOM 0 H LEU A 26 -3.720 9.627 -3.055 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.957 7.656 -1.297 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.907 8.286 -4.251 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.326 6.657 -3.762 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.012 7.706 -2.123 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -7.727 10.016 -2.655 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.030 9.978 -2.122 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.416 10.147 -3.851 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.686 8.088 -3.916 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.375 8.210 -5.113 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.676 6.668 -4.277 1.00 0.00 H new ATOM 379 N TYR A 27 -3.369 5.766 -1.424 1.00 0.00 N ATOM 380 CA TYR A 27 -2.383 4.690 -1.395 1.00 0.00 C ATOM 381 C TYR A 27 -3.036 3.356 -1.741 1.00 0.00 C ATOM 382 O TYR A 27 -4.244 3.188 -1.590 1.00 0.00 O ATOM 383 CB TYR A 27 -1.732 4.607 -0.020 1.00 0.00 C ATOM 384 CG TYR A 27 -0.526 5.510 0.025 1.00 0.00 C ATOM 385 CD1 TYR A 27 -0.680 6.895 -0.077 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.752 4.956 0.166 1.00 0.00 C ATOM 387 CE1 TYR A 27 0.445 7.727 -0.034 1.00 0.00 C ATOM 388 CE2 TYR A 27 1.876 5.788 0.207 1.00 0.00 C ATOM 389 CZ TYR A 27 1.721 7.172 0.108 1.00 0.00 C ATOM 390 OH TYR A 27 2.828 7.996 0.149 1.00 0.00 O ATOM 0 H TYR A 27 -4.117 5.672 -0.736 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.616 4.908 -2.138 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.446 4.899 0.750 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.437 3.579 0.192 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.665 7.323 -0.189 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.870 3.885 0.243 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.328 8.798 -0.111 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.862 5.360 0.315 1.00 0.00 H new ATOM 0 HH TYR A 27 3.637 7.452 0.252 1.00 0.00 H new ATOM 400 N ARG A 28 -2.234 2.414 -2.220 1.00 0.00 N ATOM 401 CA ARG A 28 -2.757 1.104 -2.593 1.00 0.00 C ATOM 402 C ARG A 28 -2.571 0.120 -1.446 1.00 0.00 C ATOM 403 O ARG A 28 -1.490 0.031 -0.866 1.00 0.00 O ATOM 404 CB ARG A 28 -2.023 0.584 -3.833 1.00 0.00 C ATOM 405 CG ARG A 28 -3.023 -0.071 -4.785 1.00 0.00 C ATOM 406 CD ARG A 28 -3.751 1.016 -5.580 1.00 0.00 C ATOM 407 NE ARG A 28 -4.718 0.413 -6.488 1.00 0.00 N ATOM 408 CZ ARG A 28 -5.597 1.159 -7.150 1.00 0.00 C ATOM 409 NH1 ARG A 28 -5.603 2.455 -6.990 1.00 0.00 N ATOM 410 NH2 ARG A 28 -6.453 0.597 -7.959 1.00 0.00 N ATOM 0 H ARG A 28 -1.230 2.529 -2.359 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.820 1.201 -2.814 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.511 1.405 -4.336 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.259 -0.136 -3.540 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.506 -0.749 -5.464 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.740 -0.668 -4.223 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.258 1.698 -4.897 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.031 1.608 -6.145 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.721 -0.599 -6.618 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.934 2.894 -6.358 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.277 3.028 -7.497 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.448 -0.415 -8.084 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.127 1.170 -8.467 1.00 0.00 H new ATOM 424 N LEU A 29 -3.628 -0.618 -1.122 1.00 0.00 N ATOM 425 CA LEU A 29 -3.566 -1.596 -0.039 1.00 0.00 C ATOM 426 C LEU A 29 -3.496 -3.010 -0.588 1.00 0.00 C ATOM 427 O LEU A 29 -4.451 -3.496 -1.188 1.00 0.00 O ATOM 428 CB LEU A 29 -4.800 -1.460 0.855 1.00 0.00 C ATOM 429 CG LEU A 29 -4.799 -2.569 1.911 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.468 -2.551 2.660 1.00 0.00 C ATOM 431 CD2 LEU A 29 -5.936 -2.318 2.906 1.00 0.00 C ATOM 0 H LEU A 29 -4.533 -0.559 -1.590 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.665 -1.402 0.543 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.804 -0.484 1.340 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.706 -1.520 0.252 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.937 -3.536 1.427 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.463 -3.339 3.413 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.652 -2.717 1.956 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.337 -1.584 3.146 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.940 -3.105 3.660 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.790 -1.352 3.390 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -6.889 -2.318 2.377 1.00 0.00 H new ATOM 443 N CYS A 30 -2.361 -3.672 -0.366 1.00 0.00 N ATOM 444 CA CYS A 30 -2.185 -5.041 -0.841 1.00 0.00 C ATOM 445 C CYS A 30 -1.904 -5.979 0.328 1.00 0.00 C ATOM 446 O CYS A 30 -1.231 -5.594 1.285 1.00 0.00 O ATOM 447 CB CYS A 30 -1.037 -5.110 -1.845 1.00 0.00 C ATOM 448 SG CYS A 30 0.463 -4.394 -1.131 1.00 0.00 S ATOM 0 H CYS A 30 -1.559 -3.287 0.134 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.106 -5.355 -1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.854 -6.146 -2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.307 -4.574 -2.755 1.00 0.00 H new ATOM 453 N CYS A 31 -2.420 -7.213 0.258 1.00 0.00 N ATOM 454 CA CYS A 31 -2.206 -8.164 1.331 1.00 0.00 C ATOM 455 C CYS A 31 -1.458 -9.386 0.813 1.00 0.00 C ATOM 456 O CYS A 31 -1.744 -9.883 -0.275 1.00 0.00 O ATOM 457 CB CYS A 31 -3.552 -8.583 1.913 1.00 0.00 C ATOM 458 SG CYS A 31 -4.499 -7.115 2.383 1.00 0.00 S ATOM 0 H CYS A 31 -2.978 -7.562 -0.521 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.605 -7.695 2.110 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.109 -9.168 1.181 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.400 -9.223 2.782 1.00 0.00 H new ATOM 463 N ARG A 32 -0.494 -9.859 1.596 1.00 0.00 N ATOM 464 CA ARG A 32 0.295 -11.018 1.202 1.00 0.00 C ATOM 465 C ARG A 32 0.669 -11.855 2.422 1.00 0.00 C ATOM 466 O ARG A 32 1.106 -11.273 3.403 1.00 0.00 O ATOM 467 CB ARG A 32 1.558 -10.557 0.482 1.00 0.00 C ATOM 468 CG ARG A 32 2.435 -9.763 1.447 1.00 0.00 C ATOM 469 CD ARG A 32 3.360 -8.852 0.646 1.00 0.00 C ATOM 470 NE ARG A 32 4.256 -8.128 1.545 1.00 0.00 N ATOM 471 CZ ARG A 32 5.197 -7.313 1.075 1.00 0.00 C ATOM 472 NH1 ARG A 32 5.336 -7.150 -0.211 1.00 0.00 N ATOM 473 NH2 ARG A 32 5.985 -6.680 1.902 1.00 0.00 N ATOM 474 OXT ARG A 32 0.510 -13.061 2.359 1.00 0.00 O ATOM 0 H ARG A 32 -0.242 -9.460 2.501 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.302 -11.635 0.531 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.106 -11.418 0.101 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.295 -9.941 -0.378 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.814 -9.171 2.119 1.00 0.00 H new ATOM 0 HG3 ARG A 32 3.020 -10.441 2.068 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.942 -9.443 -0.061 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.770 -8.146 0.062 1.00 0.00 H new ATOM 0 HE ARG A 32 4.158 -8.250 2.553 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.723 -7.647 -0.857 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.057 -6.525 -0.571 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.879 -6.810 2.908 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.706 -6.055 1.542 1.00 0.00 H new TER 488 ARG A 32