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+ -109:sc= 0.134 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -78:sc= 0.0116! USER MOD Single : A 7 THR OG1 : rot -68:sc= 0.205 USER MOD Single : A 12 THR OG1 : rot 180:sc=0.000115 USER MOD Single : A 15 SER OG : rot -60:sc= -0.493 USER MOD Single : A 17 SER OG : rot -23:sc= -8.74! USER MOD Single : A 23 SER OG : rot -60:sc= 1.27 USER MOD Single : A 27 TYR OH : rot 165:sc= 0.619 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.399 -13.356 5.650 1.00 0.00 N ATOM 2 CA ALA A 1 -1.666 -12.393 4.781 1.00 0.00 C ATOM 3 C ALA A 1 -1.418 -11.101 5.552 1.00 0.00 C ATOM 4 O ALA A 1 -1.933 -10.918 6.655 1.00 0.00 O ATOM 5 CB ALA A 1 -2.500 -12.104 3.531 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.762 -14.132 5.922 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.734 -12.867 6.505 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.213 -13.742 5.131 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.708 -12.820 4.483 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.967 -11.400 2.893 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.670 -13.032 2.985 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.458 -11.675 3.824 1.00 0.00 H new ATOM 13 N THR A 2 -0.632 -10.206 4.964 1.00 0.00 N ATOM 14 CA THR A 2 -0.329 -8.933 5.600 1.00 0.00 C ATOM 15 C THR A 2 -0.779 -7.773 4.724 1.00 0.00 C ATOM 16 O THR A 2 -0.213 -7.530 3.662 1.00 0.00 O ATOM 17 CB THR A 2 1.179 -8.825 5.856 1.00 0.00 C ATOM 18 OG1 THR A 2 1.551 -9.724 6.891 1.00 0.00 O ATOM 19 CG2 THR A 2 1.529 -7.394 6.266 1.00 0.00 C ATOM 0 H THR A 2 -0.196 -10.339 4.052 1.00 0.00 H new ATOM 0 HA THR A 2 -0.866 -8.886 6.547 1.00 0.00 H new ATOM 0 HB THR A 2 1.720 -9.080 4.945 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.515 -9.656 7.053 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.601 -7.319 6.447 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.248 -6.708 5.467 1.00 0.00 H new ATOM 0 HG23 THR A 2 0.988 -7.134 7.176 1.00 0.00 H new ATOM 27 N CYS A 3 -1.802 -7.061 5.181 1.00 0.00 N ATOM 28 CA CYS A 3 -2.325 -5.923 4.437 1.00 0.00 C ATOM 29 C CYS A 3 -1.578 -4.647 4.813 1.00 0.00 C ATOM 30 O CYS A 3 -1.338 -4.380 5.991 1.00 0.00 O ATOM 31 CB CYS A 3 -3.815 -5.745 4.736 1.00 0.00 C ATOM 32 SG CYS A 3 -4.722 -7.203 4.175 1.00 0.00 S ATOM 0 H CYS A 3 -2.284 -7.251 6.060 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.185 -6.115 3.373 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.967 -5.599 5.805 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.193 -4.854 4.235 1.00 0.00 H new ATOM 37 N TYR A 4 -1.223 -3.855 3.805 1.00 0.00 N ATOM 38 CA TYR A 4 -0.514 -2.604 4.043 1.00 0.00 C ATOM 39 C TYR A 4 -0.654 -1.673 2.842 1.00 0.00 C ATOM 40 O TYR A 4 -0.794 -2.129 1.705 1.00 0.00 O ATOM 41 CB TYR A 4 0.966 -2.882 4.306 1.00 0.00 C ATOM 42 CG TYR A 4 1.586 -3.508 3.080 1.00 0.00 C ATOM 43 CD1 TYR A 4 2.066 -2.693 2.046 1.00 0.00 C ATOM 44 CD2 TYR A 4 1.684 -4.901 2.976 1.00 0.00 C ATOM 45 CE1 TYR A 4 2.642 -3.272 0.910 1.00 0.00 C ATOM 46 CE2 TYR A 4 2.259 -5.479 1.839 1.00 0.00 C ATOM 47 CZ TYR A 4 2.740 -4.664 0.806 1.00 0.00 C ATOM 48 OH TYR A 4 3.309 -5.234 -0.314 1.00 0.00 O ATOM 0 H TYR A 4 -1.413 -4.056 2.823 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.952 -2.121 4.917 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.483 -1.955 4.555 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.075 -3.548 5.162 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.991 -1.619 2.126 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.316 -5.529 3.774 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.011 -2.644 0.113 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.332 -6.553 1.758 1.00 0.00 H new ATOM 0 HH TYR A 4 2.666 -5.215 -1.053 1.00 0.00 H new ATOM 58 N CYS A 5 -0.609 -0.368 3.098 1.00 0.00 N ATOM 59 CA CYS A 5 -0.730 0.610 2.029 1.00 0.00 C ATOM 60 C CYS A 5 0.644 0.964 1.469 1.00 0.00 C ATOM 61 O CYS A 5 1.623 1.055 2.209 1.00 0.00 O ATOM 62 CB CYS A 5 -1.402 1.875 2.561 1.00 0.00 C ATOM 63 SG CYS A 5 -2.696 1.439 3.755 1.00 0.00 S ATOM 0 H CYS A 5 -0.491 0.031 4.029 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.336 0.179 1.232 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.661 2.518 3.035 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.834 2.441 1.736 1.00 0.00 H new ATOM 68 N ARG A 6 0.709 1.167 0.156 1.00 0.00 N ATOM 69 CA ARG A 6 1.968 1.516 -0.490 1.00 0.00 C ATOM 70 C ARG A 6 1.744 2.595 -1.548 1.00 0.00 C ATOM 71 O ARG A 6 0.662 2.694 -2.126 1.00 0.00 O ATOM 72 CB ARG A 6 2.583 0.276 -1.143 1.00 0.00 C ATOM 73 CG ARG A 6 1.668 -0.228 -2.260 1.00 0.00 C ATOM 74 CD ARG A 6 2.498 -1.002 -3.281 1.00 0.00 C ATOM 75 NE ARG A 6 3.384 -1.944 -2.605 1.00 0.00 N ATOM 76 CZ ARG A 6 4.604 -2.193 -3.067 1.00 0.00 C ATOM 77 NH1 ARG A 6 5.029 -1.591 -4.144 1.00 0.00 N ATOM 78 NH2 ARG A 6 5.378 -3.039 -2.444 1.00 0.00 N ATOM 0 H ARG A 6 -0.089 1.096 -0.476 1.00 0.00 H new ATOM 0 HA ARG A 6 2.650 1.901 0.268 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.567 0.516 -1.547 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.727 -0.506 -0.397 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.889 -0.869 -1.847 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.167 0.612 -2.742 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.839 -1.538 -3.964 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.085 -0.309 -3.883 1.00 0.00 H new ATOM 0 HE ARG A 6 3.061 -2.420 -1.763 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.424 -0.929 -4.631 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.966 -1.782 -4.499 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.046 -3.509 -1.602 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.315 -3.230 -2.799 1.00 0.00 H new ATOM 92 N THR A 7 2.775 3.393 -1.801 1.00 0.00 N ATOM 93 CA THR A 7 2.679 4.455 -2.795 1.00 0.00 C ATOM 94 C THR A 7 2.836 3.891 -4.204 1.00 0.00 C ATOM 95 O THR A 7 3.785 4.224 -4.915 1.00 0.00 O ATOM 96 CB THR A 7 3.762 5.506 -2.541 1.00 0.00 C ATOM 97 OG1 THR A 7 3.784 6.430 -3.619 1.00 0.00 O ATOM 98 CG2 THR A 7 5.124 4.821 -2.425 1.00 0.00 C ATOM 0 H THR A 7 3.680 3.326 -1.336 1.00 0.00 H new ATOM 0 HA THR A 7 1.695 4.917 -2.710 1.00 0.00 H new ATOM 0 HB THR A 7 3.545 6.035 -1.613 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.109 5.982 -4.428 1.00 0.00 H new ATOM 0 HG21 THR A 7 5.894 5.571 -2.244 1.00 0.00 H new ATOM 0 HG22 THR A 7 5.106 4.113 -1.597 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.345 4.291 -3.351 1.00 0.00 H new ATOM 106 N GLY A 8 1.899 3.035 -4.601 1.00 0.00 N ATOM 107 CA GLY A 8 1.944 2.431 -5.928 1.00 0.00 C ATOM 108 C GLY A 8 1.369 1.018 -5.903 1.00 0.00 C ATOM 109 O GLY A 8 0.811 0.584 -4.898 1.00 0.00 O ATOM 0 H GLY A 8 1.106 2.746 -4.028 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.380 3.045 -6.631 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.974 2.403 -6.284 1.00 0.00 H new ATOM 113 N ARG A 9 1.517 0.306 -7.014 1.00 0.00 N ATOM 114 CA ARG A 9 1.018 -1.060 -7.108 1.00 0.00 C ATOM 115 C ARG A 9 1.897 -2.012 -6.305 1.00 0.00 C ATOM 116 O ARG A 9 3.052 -1.704 -6.009 1.00 0.00 O ATOM 117 CB ARG A 9 0.976 -1.513 -8.567 1.00 0.00 C ATOM 118 CG ARG A 9 -0.403 -1.213 -9.158 1.00 0.00 C ATOM 119 CD ARG A 9 -0.589 -2.019 -10.440 1.00 0.00 C ATOM 120 NE ARG A 9 0.328 -1.554 -11.473 1.00 0.00 N ATOM 121 CZ ARG A 9 0.820 -2.389 -12.384 1.00 0.00 C ATOM 122 NH1 ARG A 9 0.483 -3.649 -12.364 1.00 0.00 N ATOM 123 NH2 ARG A 9 1.639 -1.947 -13.298 1.00 0.00 N ATOM 0 H ARG A 9 1.976 0.650 -7.858 1.00 0.00 H new ATOM 0 HA ARG A 9 0.009 -1.079 -6.697 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.748 -0.999 -9.140 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.187 -2.580 -8.633 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.182 -1.467 -8.439 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.497 -0.148 -9.368 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.415 -3.076 -10.240 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.617 -1.926 -10.789 1.00 0.00 H new ATOM 0 HE ARG A 9 0.597 -0.571 -11.498 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -0.158 -3.994 -11.650 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.860 -4.289 -13.063 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.902 -0.962 -13.314 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.017 -2.587 -13.997 1.00 0.00 H new ATOM 137 N CYS A 10 1.343 -3.165 -5.951 1.00 0.00 N ATOM 138 CA CYS A 10 2.087 -4.156 -5.175 1.00 0.00 C ATOM 139 C CYS A 10 2.493 -5.330 -6.056 1.00 0.00 C ATOM 140 O CYS A 10 2.397 -5.262 -7.282 1.00 0.00 O ATOM 141 CB CYS A 10 1.234 -4.660 -4.010 1.00 0.00 C ATOM 142 SG CYS A 10 1.453 -3.567 -2.581 1.00 0.00 S ATOM 0 H CYS A 10 0.389 -3.438 -6.185 1.00 0.00 H new ATOM 0 HA CYS A 10 2.987 -3.681 -4.784 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.184 -4.690 -4.301 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.521 -5.679 -3.749 1.00 0.00 H new ATOM 147 N ALA A 11 2.949 -6.405 -5.426 1.00 0.00 N ATOM 148 CA ALA A 11 3.370 -7.591 -6.165 1.00 0.00 C ATOM 149 C ALA A 11 2.165 -8.445 -6.543 1.00 0.00 C ATOM 150 O ALA A 11 1.086 -8.304 -5.968 1.00 0.00 O ATOM 151 CB ALA A 11 4.337 -8.420 -5.314 1.00 0.00 C ATOM 0 H ALA A 11 3.037 -6.482 -4.413 1.00 0.00 H new ATOM 0 HA ALA A 11 3.872 -7.267 -7.077 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.647 -9.304 -5.872 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.213 -7.819 -5.070 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.840 -8.728 -4.394 1.00 0.00 H new ATOM 157 N THR A 12 2.355 -9.334 -7.509 1.00 0.00 N ATOM 158 CA THR A 12 1.277 -10.211 -7.953 1.00 0.00 C ATOM 159 C THR A 12 0.784 -11.079 -6.799 1.00 0.00 C ATOM 160 O THR A 12 -0.418 -11.262 -6.616 1.00 0.00 O ATOM 161 CB THR A 12 1.766 -11.104 -9.095 1.00 0.00 C ATOM 162 OG1 THR A 12 2.410 -10.305 -10.077 1.00 0.00 O ATOM 163 CG2 THR A 12 0.575 -11.828 -9.723 1.00 0.00 C ATOM 0 H THR A 12 3.240 -9.467 -7.998 1.00 0.00 H new ATOM 0 HA THR A 12 0.452 -9.592 -8.306 1.00 0.00 H new ATOM 0 HB THR A 12 2.471 -11.839 -8.706 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.725 -10.876 -10.808 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.924 -12.464 -10.537 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.083 -12.441 -8.968 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.132 -11.095 -10.113 1.00 0.00 H new ATOM 171 N ARG A 13 1.721 -11.614 -6.029 1.00 0.00 N ATOM 172 CA ARG A 13 1.373 -12.467 -4.897 1.00 0.00 C ATOM 173 C ARG A 13 0.476 -11.716 -3.920 1.00 0.00 C ATOM 174 O ARG A 13 -0.343 -12.319 -3.226 1.00 0.00 O ATOM 175 CB ARG A 13 2.645 -12.923 -4.180 1.00 0.00 C ATOM 176 CG ARG A 13 3.538 -13.698 -5.152 1.00 0.00 C ATOM 177 CD ARG A 13 2.950 -15.088 -5.398 1.00 0.00 C ATOM 178 NE ARG A 13 3.868 -15.888 -6.200 1.00 0.00 N ATOM 179 CZ ARG A 13 3.717 -15.997 -7.515 1.00 0.00 C ATOM 180 NH1 ARG A 13 2.736 -15.379 -8.115 1.00 0.00 N ATOM 181 NH2 ARG A 13 4.552 -16.722 -8.209 1.00 0.00 N ATOM 0 H ARG A 13 2.722 -11.475 -6.164 1.00 0.00 H new ATOM 0 HA ARG A 13 0.835 -13.338 -5.271 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.182 -12.059 -3.788 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.388 -13.552 -3.328 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.622 -13.156 -6.094 1.00 0.00 H new ATOM 0 HG3 ARG A 13 4.545 -13.786 -4.744 1.00 0.00 H new ATOM 0 HD2 ARG A 13 2.760 -15.584 -4.446 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.991 -15.000 -5.909 1.00 0.00 H new ATOM 0 HE ARG A 13 4.640 -16.373 -5.743 1.00 0.00 H new ATOM 0 HH11 ARG A 13 2.084 -14.811 -7.574 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.622 -15.464 -9.125 1.00 0.00 H new ATOM 0 HH21 ARG A 13 5.320 -17.204 -7.741 1.00 0.00 H new ATOM 0 HH22 ARG A 13 4.437 -16.806 -9.219 1.00 0.00 H new ATOM 195 N GLU A 14 0.638 -10.399 -3.868 1.00 0.00 N ATOM 196 CA GLU A 14 -0.162 -9.576 -2.969 1.00 0.00 C ATOM 197 C GLU A 14 -1.601 -9.478 -3.469 1.00 0.00 C ATOM 198 O GLU A 14 -1.897 -9.843 -4.605 1.00 0.00 O ATOM 199 CB GLU A 14 0.443 -8.176 -2.863 1.00 0.00 C ATOM 200 CG GLU A 14 1.955 -8.255 -3.059 1.00 0.00 C ATOM 201 CD GLU A 14 2.651 -7.219 -2.186 1.00 0.00 C ATOM 202 OE1 GLU A 14 1.955 -6.455 -1.543 1.00 0.00 O ATOM 203 OE2 GLU A 14 3.871 -7.209 -2.170 1.00 0.00 O ATOM 0 H GLU A 14 1.311 -9.881 -4.433 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.164 -10.044 -1.984 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.003 -7.521 -3.614 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.215 -7.743 -1.889 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.311 -9.254 -2.805 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.203 -8.085 -4.107 1.00 0.00 H new ATOM 210 N SER A 15 -2.490 -8.987 -2.609 1.00 0.00 N ATOM 211 CA SER A 15 -3.897 -8.848 -2.974 1.00 0.00 C ATOM 212 C SER A 15 -4.425 -7.488 -2.563 1.00 0.00 C ATOM 213 O SER A 15 -4.192 -7.039 -1.447 1.00 0.00 O ATOM 214 CB SER A 15 -4.715 -9.932 -2.293 1.00 0.00 C ATOM 215 OG SER A 15 -4.296 -10.073 -0.944 1.00 0.00 O ATOM 0 H SER A 15 -2.264 -8.681 -1.663 1.00 0.00 H new ATOM 0 HA SER A 15 -3.983 -8.947 -4.056 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.774 -9.678 -2.330 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.595 -10.878 -2.822 1.00 0.00 H new ATOM 0 HG SER A 15 -3.346 -10.313 -0.920 1.00 0.00 H new ATOM 221 N LEU A 16 -5.145 -6.841 -3.471 1.00 0.00 N ATOM 222 CA LEU A 16 -5.700 -5.518 -3.194 1.00 0.00 C ATOM 223 C LEU A 16 -6.966 -5.627 -2.353 1.00 0.00 C ATOM 224 O LEU A 16 -7.905 -6.335 -2.715 1.00 0.00 O ATOM 225 CB LEU A 16 -6.017 -4.799 -4.509 1.00 0.00 C ATOM 226 CG LEU A 16 -5.403 -3.397 -4.489 1.00 0.00 C ATOM 227 CD1 LEU A 16 -5.960 -2.610 -3.299 1.00 0.00 C ATOM 228 CD2 LEU A 16 -3.882 -3.510 -4.357 1.00 0.00 C ATOM 0 H LEU A 16 -5.358 -7.206 -4.399 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.959 -4.946 -2.635 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.622 -5.368 -5.351 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.096 -4.732 -4.648 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.652 -2.879 -5.415 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.522 -1.612 -3.286 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -7.043 -2.530 -3.391 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.712 -3.127 -2.372 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.443 -2.512 -4.343 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.635 -4.029 -3.431 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.484 -4.069 -5.204 1.00 0.00 H new ATOM 240 N SER A 17 -6.983 -4.923 -1.225 1.00 0.00 N ATOM 241 CA SER A 17 -8.138 -4.950 -0.337 1.00 0.00 C ATOM 242 C SER A 17 -8.945 -3.663 -0.463 1.00 0.00 C ATOM 243 O SER A 17 -10.139 -3.636 -0.165 1.00 0.00 O ATOM 244 CB SER A 17 -7.676 -5.128 1.110 1.00 0.00 C ATOM 245 OG SER A 17 -7.054 -3.931 1.555 1.00 0.00 O ATOM 0 H SER A 17 -6.216 -4.331 -0.907 1.00 0.00 H new ATOM 0 HA SER A 17 -8.773 -5.789 -0.622 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.526 -5.369 1.748 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.978 -5.962 1.181 1.00 0.00 H new ATOM 0 HG SER A 17 -6.732 -3.423 0.782 1.00 0.00 H new ATOM 251 N GLY A 18 -8.282 -2.594 -0.892 1.00 0.00 N ATOM 252 CA GLY A 18 -8.947 -1.304 -1.041 1.00 0.00 C ATOM 253 C GLY A 18 -7.930 -0.191 -1.270 1.00 0.00 C ATOM 254 O GLY A 18 -6.725 -0.437 -1.315 1.00 0.00 O ATOM 0 H GLY A 18 -7.293 -2.594 -1.141 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.643 -1.344 -1.879 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.534 -1.088 -0.148 1.00 0.00 H new ATOM 258 N VAL A 19 -8.423 1.035 -1.412 1.00 0.00 N ATOM 259 CA VAL A 19 -7.544 2.178 -1.636 1.00 0.00 C ATOM 260 C VAL A 19 -7.262 2.892 -0.315 1.00 0.00 C ATOM 261 O VAL A 19 -8.180 3.357 0.360 1.00 0.00 O ATOM 262 CB VAL A 19 -8.201 3.157 -2.612 1.00 0.00 C ATOM 263 CG1 VAL A 19 -9.452 3.761 -1.971 1.00 0.00 C ATOM 264 CG2 VAL A 19 -7.213 4.274 -2.952 1.00 0.00 C ATOM 0 H VAL A 19 -9.417 1.262 -1.377 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.605 1.819 -2.058 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.482 2.627 -3.522 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.918 4.458 -2.668 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -10.156 2.966 -1.728 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.174 4.291 -1.060 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.679 4.973 -3.647 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.933 4.802 -2.040 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.322 3.845 -3.411 1.00 0.00 H new ATOM 274 N CYS A 20 -5.986 2.964 0.049 1.00 0.00 N ATOM 275 CA CYS A 20 -5.591 3.613 1.294 1.00 0.00 C ATOM 276 C CYS A 20 -5.526 5.126 1.116 1.00 0.00 C ATOM 277 O CYS A 20 -5.748 5.641 0.021 1.00 0.00 O ATOM 278 CB CYS A 20 -4.223 3.093 1.728 1.00 0.00 C ATOM 279 SG CYS A 20 -4.418 1.578 2.701 1.00 0.00 S ATOM 0 H CYS A 20 -5.212 2.584 -0.496 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.334 3.383 2.057 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.605 2.896 0.852 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.707 3.850 2.318 1.00 0.00 H new ATOM 284 N GLU A 21 -5.213 5.829 2.197 1.00 0.00 N ATOM 285 CA GLU A 21 -5.108 7.283 2.148 1.00 0.00 C ATOM 286 C GLU A 21 -3.958 7.761 3.029 1.00 0.00 C ATOM 287 O GLU A 21 -4.055 7.745 4.257 1.00 0.00 O ATOM 288 CB GLU A 21 -6.413 7.922 2.616 1.00 0.00 C ATOM 289 CG GLU A 21 -7.512 7.655 1.585 1.00 0.00 C ATOM 290 CD GLU A 21 -8.173 6.309 1.862 1.00 0.00 C ATOM 291 OE1 GLU A 21 -7.698 5.607 2.739 1.00 0.00 O ATOM 292 OE2 GLU A 21 -9.149 6.002 1.197 1.00 0.00 O ATOM 0 H GLU A 21 -5.028 5.420 3.113 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.914 7.580 1.118 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.702 7.515 3.585 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.277 8.995 2.749 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.257 8.450 1.622 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.089 7.661 0.581 1.00 0.00 H new ATOM 299 N ILE A 22 -2.865 8.175 2.395 1.00 0.00 N ATOM 300 CA ILE A 22 -1.694 8.638 3.132 1.00 0.00 C ATOM 301 C ILE A 22 -1.222 9.989 2.605 1.00 0.00 C ATOM 302 O ILE A 22 -1.192 10.221 1.397 1.00 0.00 O ATOM 303 CB ILE A 22 -0.562 7.616 3.004 1.00 0.00 C ATOM 304 CG1 ILE A 22 -1.002 6.285 3.620 1.00 0.00 C ATOM 305 CG2 ILE A 22 0.676 8.134 3.742 1.00 0.00 C ATOM 306 CD1 ILE A 22 -0.090 5.166 3.122 1.00 0.00 C ATOM 0 H ILE A 22 -2.766 8.199 1.380 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.971 8.749 4.180 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.324 7.467 1.951 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -0.961 6.345 4.708 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.037 6.072 3.351 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.484 7.408 3.652 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.990 9.082 3.305 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.437 8.282 4.795 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.404 4.219 3.561 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.153 5.101 2.036 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.939 5.378 3.414 1.00 0.00 H new ATOM 318 N SER A 23 -0.854 10.881 3.517 1.00 0.00 N ATOM 319 CA SER A 23 -0.384 12.205 3.129 1.00 0.00 C ATOM 320 C SER A 23 -1.445 12.936 2.314 1.00 0.00 C ATOM 321 O SER A 23 -1.130 13.821 1.519 1.00 0.00 O ATOM 322 CB SER A 23 0.899 12.079 2.305 1.00 0.00 C ATOM 323 OG SER A 23 0.562 11.951 0.929 1.00 0.00 O ATOM 0 H SER A 23 -0.872 10.714 4.523 1.00 0.00 H new ATOM 0 HA SER A 23 -0.182 12.778 4.034 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.530 12.955 2.457 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.472 11.212 2.633 1.00 0.00 H new ATOM 0 HG SER A 23 0.008 11.153 0.801 1.00 0.00 H new ATOM 329 N GLY A 24 -2.703 12.561 2.518 1.00 0.00 N ATOM 330 CA GLY A 24 -3.803 13.188 1.797 1.00 0.00 C ATOM 331 C GLY A 24 -3.920 12.625 0.385 1.00 0.00 C ATOM 332 O GLY A 24 -4.726 13.098 -0.417 1.00 0.00 O ATOM 0 H GLY A 24 -2.985 11.831 3.172 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.736 13.025 2.336 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.646 14.266 1.751 1.00 0.00 H new ATOM 336 N ARG A 25 -3.113 11.612 0.088 1.00 0.00 N ATOM 337 CA ARG A 25 -3.135 10.990 -1.230 1.00 0.00 C ATOM 338 C ARG A 25 -3.654 9.560 -1.136 1.00 0.00 C ATOM 339 O ARG A 25 -3.537 8.914 -0.095 1.00 0.00 O ATOM 340 CB ARG A 25 -1.731 10.989 -1.834 1.00 0.00 C ATOM 341 CG ARG A 25 -1.756 10.269 -3.184 1.00 0.00 C ATOM 342 CD ARG A 25 -0.379 10.367 -3.843 1.00 0.00 C ATOM 343 NE ARG A 25 0.606 9.621 -3.069 1.00 0.00 N ATOM 344 CZ ARG A 25 0.806 8.324 -3.283 1.00 0.00 C ATOM 345 NH1 ARG A 25 0.115 7.699 -4.195 1.00 0.00 N ATOM 346 NH2 ARG A 25 1.693 7.677 -2.579 1.00 0.00 N ATOM 0 H ARG A 25 -2.440 11.206 0.738 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.802 11.566 -1.872 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.378 12.012 -1.962 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.033 10.494 -1.159 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -2.030 9.223 -3.045 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.512 10.714 -3.831 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.426 9.975 -4.859 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.077 11.412 -3.918 1.00 0.00 H new ATOM 0 HE ARG A 25 1.150 10.101 -2.352 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.579 8.205 -4.745 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.269 6.704 -4.359 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.233 8.166 -1.865 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.847 6.682 -2.743 1.00 0.00 H new ATOM 360 N LEU A 26 -4.239 9.075 -2.226 1.00 0.00 N ATOM 361 CA LEU A 26 -4.784 7.723 -2.249 1.00 0.00 C ATOM 362 C LEU A 26 -3.668 6.690 -2.364 1.00 0.00 C ATOM 363 O LEU A 26 -2.781 6.810 -3.208 1.00 0.00 O ATOM 364 CB LEU A 26 -5.746 7.571 -3.430 1.00 0.00 C ATOM 365 CG LEU A 26 -7.064 8.278 -3.115 1.00 0.00 C ATOM 366 CD1 LEU A 26 -7.865 8.470 -4.405 1.00 0.00 C ATOM 367 CD2 LEU A 26 -7.878 7.423 -2.137 1.00 0.00 C ATOM 0 H LEU A 26 -4.347 9.593 -3.098 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.320 7.554 -1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.301 7.994 -4.331 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.927 6.515 -3.630 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.855 9.250 -2.668 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -8.804 8.974 -4.178 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.288 9.075 -5.105 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.074 7.498 -4.852 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.819 7.925 -1.911 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.084 6.452 -2.587 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -7.311 7.283 -1.217 1.00 0.00 H new ATOM 379 N TYR A 27 -3.726 5.670 -1.515 1.00 0.00 N ATOM 380 CA TYR A 27 -2.726 4.610 -1.528 1.00 0.00 C ATOM 381 C TYR A 27 -3.370 3.268 -1.854 1.00 0.00 C ATOM 382 O TYR A 27 -4.581 3.105 -1.724 1.00 0.00 O ATOM 383 CB TYR A 27 -2.026 4.529 -0.178 1.00 0.00 C ATOM 384 CG TYR A 27 -0.817 5.432 -0.176 1.00 0.00 C ATOM 385 CD1 TYR A 27 -0.963 6.798 -0.434 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.453 4.899 0.083 1.00 0.00 C ATOM 387 CE1 TYR A 27 0.160 7.633 -0.433 1.00 0.00 C ATOM 388 CE2 TYR A 27 1.575 5.736 0.085 1.00 0.00 C ATOM 389 CZ TYR A 27 1.428 7.102 -0.174 1.00 0.00 C ATOM 390 OH TYR A 27 2.534 7.929 -0.175 1.00 0.00 O ATOM 0 H TYR A 27 -4.454 5.555 -0.810 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.992 4.844 -2.299 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.712 4.823 0.616 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.725 3.501 0.025 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.942 7.209 -0.634 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.566 3.843 0.281 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.048 8.688 -0.632 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.554 5.327 0.287 1.00 0.00 H new ATOM 0 HH TYR A 27 3.287 7.468 0.250 1.00 0.00 H new ATOM 400 N ARG A 28 -2.554 2.310 -2.274 1.00 0.00 N ATOM 401 CA ARG A 28 -3.061 0.982 -2.604 1.00 0.00 C ATOM 402 C ARG A 28 -2.799 0.017 -1.451 1.00 0.00 C ATOM 403 O ARG A 28 -1.678 -0.078 -0.951 1.00 0.00 O ATOM 404 CB ARG A 28 -2.380 0.459 -3.871 1.00 0.00 C ATOM 405 CG ARG A 28 -2.873 1.253 -5.081 1.00 0.00 C ATOM 406 CD ARG A 28 -2.173 0.750 -6.343 1.00 0.00 C ATOM 407 NE ARG A 28 -2.675 1.460 -7.514 1.00 0.00 N ATOM 408 CZ ARG A 28 -2.136 2.610 -7.904 1.00 0.00 C ATOM 409 NH1 ARG A 28 -1.141 3.125 -7.234 1.00 0.00 N ATOM 410 NH2 ARG A 28 -2.603 3.226 -8.955 1.00 0.00 N ATOM 0 H ARG A 28 -1.548 2.424 -2.394 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.135 1.053 -2.775 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.298 0.551 -3.779 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.600 -0.600 -4.004 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.953 1.145 -5.184 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.671 2.315 -4.939 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.097 0.896 -6.254 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -2.340 -0.321 -6.458 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.454 1.067 -8.043 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.777 2.644 -6.411 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.727 4.008 -7.533 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.382 2.825 -9.477 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.189 4.109 -9.254 1.00 0.00 H new ATOM 424 N LEU A 29 -3.841 -0.695 -1.034 1.00 0.00 N ATOM 425 CA LEU A 29 -3.712 -1.647 0.064 1.00 0.00 C ATOM 426 C LEU A 29 -3.621 -3.072 -0.470 1.00 0.00 C ATOM 427 O LEU A 29 -4.622 -3.649 -0.895 1.00 0.00 O ATOM 428 CB LEU A 29 -4.916 -1.528 1.002 1.00 0.00 C ATOM 429 CG LEU A 29 -4.812 -2.585 2.104 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.468 -2.445 2.818 1.00 0.00 C ATOM 431 CD2 LEU A 29 -5.947 -2.376 3.112 1.00 0.00 C ATOM 0 H LEU A 29 -4.777 -0.632 -1.436 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.799 -1.418 0.613 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.951 -0.531 1.442 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.841 -1.661 0.442 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.889 -3.580 1.665 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.393 -3.197 3.603 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.659 -2.586 2.101 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.392 -1.451 3.259 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.877 -3.127 3.899 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.865 -1.382 3.551 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -6.907 -2.471 2.604 1.00 0.00 H new ATOM 443 N CYS A 30 -2.416 -3.635 -0.435 1.00 0.00 N ATOM 444 CA CYS A 30 -2.208 -4.993 -0.912 1.00 0.00 C ATOM 445 C CYS A 30 -1.927 -5.935 0.257 1.00 0.00 C ATOM 446 O CYS A 30 -1.301 -5.535 1.241 1.00 0.00 O ATOM 447 CB CYS A 30 -1.048 -5.036 -1.898 1.00 0.00 C ATOM 448 SG CYS A 30 0.460 -4.482 -1.087 1.00 0.00 S ATOM 0 H CYS A 30 -1.577 -3.174 -0.084 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.117 -5.320 -1.417 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.917 -6.050 -2.276 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.265 -4.401 -2.757 1.00 0.00 H new ATOM 453 N CYS A 31 -2.399 -7.183 0.153 1.00 0.00 N ATOM 454 CA CYS A 31 -2.195 -8.148 1.220 1.00 0.00 C ATOM 455 C CYS A 31 -1.432 -9.360 0.705 1.00 0.00 C ATOM 456 O CYS A 31 -1.668 -9.826 -0.409 1.00 0.00 O ATOM 457 CB CYS A 31 -3.548 -8.585 1.776 1.00 0.00 C ATOM 458 SG CYS A 31 -4.547 -7.136 2.170 1.00 0.00 S ATOM 0 H CYS A 31 -2.917 -7.537 -0.651 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.608 -7.681 2.011 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.067 -9.208 1.047 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.405 -9.193 2.670 1.00 0.00 H new ATOM 463 N ARG A 32 -0.514 -9.865 1.524 1.00 0.00 N ATOM 464 CA ARG A 32 0.285 -11.025 1.139 1.00 0.00 C ATOM 465 C ARG A 32 0.641 -11.862 2.362 1.00 0.00 C ATOM 466 O ARG A 32 1.341 -11.351 3.218 1.00 0.00 O ATOM 467 CB ARG A 32 1.560 -10.560 0.437 1.00 0.00 C ATOM 468 CG ARG A 32 2.415 -9.758 1.417 1.00 0.00 C ATOM 469 CD ARG A 32 3.388 -8.881 0.636 1.00 0.00 C ATOM 470 NE ARG A 32 4.238 -8.124 1.550 1.00 0.00 N ATOM 471 CZ ARG A 32 5.539 -8.381 1.656 1.00 0.00 C ATOM 472 NH1 ARG A 32 6.083 -9.321 0.931 1.00 0.00 N ATOM 473 NH2 ARG A 32 6.275 -7.691 2.485 1.00 0.00 N ATOM 474 OXT ARG A 32 0.207 -13.001 2.425 1.00 0.00 O ATOM 0 H ARG A 32 -0.306 -9.493 2.451 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.300 -11.642 0.457 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.120 -11.420 0.068 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.309 -9.948 -0.429 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.779 -9.140 2.051 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.963 -10.432 2.075 1.00 0.00 H new ATOM 0 HD2 ARG A 32 4.005 -9.501 -0.014 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.835 -8.197 -0.007 1.00 0.00 H new ATOM 0 HE ARG A 32 3.826 -7.384 2.118 1.00 0.00 H new ATOM 0 HH11 ARG A 32 5.510 -9.860 0.282 1.00 0.00 H new ATOM 0 HH12 ARG A 32 7.081 -9.516 1.014 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.852 -6.955 3.051 1.00 0.00 H new ATOM 0 HH22 ARG A 32 7.273 -7.888 2.567 1.00 0.00 H new TER 488 ARG A 32