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 Set 1.1: A 7 THR OG1 : rot -64:sc= 1.39 USER MOD Set 1.2: A 27 TYR OH : rot 165:sc= 0.963 USER MOD Single : A 1 ALA N :NH3+ -118:sc= 0.148 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot -79:sc= -0.76! USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -60:sc= -0.435 USER MOD Single : A 17 SER OG : rot -30:sc= -8.57! USER MOD Single : A 23 SER OG : rot 59:sc= -0.702! USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.267 -13.330 5.508 1.00 0.00 N ATOM 2 CA ALA A 1 -1.510 -12.360 4.667 1.00 0.00 C ATOM 3 C ALA A 1 -1.272 -11.079 5.462 1.00 0.00 C ATOM 4 O ALA A 1 -1.741 -10.944 6.592 1.00 0.00 O ATOM 5 CB ALA A 1 -2.313 -12.047 3.404 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.692 -14.184 5.657 1.00 0.00 H new ATOM 0 H2 ALA A 1 -2.486 -12.896 6.427 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.152 -13.589 5.028 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.550 -12.790 4.383 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.760 -11.338 2.788 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.478 -12.965 2.841 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.274 -11.614 3.682 1.00 0.00 H new ATOM 13 N THR A 2 -0.542 -10.142 4.864 1.00 0.00 N ATOM 14 CA THR A 2 -0.250 -8.878 5.523 1.00 0.00 C ATOM 15 C THR A 2 -0.723 -7.709 4.675 1.00 0.00 C ATOM 16 O THR A 2 -0.164 -7.432 3.614 1.00 0.00 O ATOM 17 CB THR A 2 1.257 -8.755 5.764 1.00 0.00 C ATOM 18 OG1 THR A 2 1.680 -9.771 6.663 1.00 0.00 O ATOM 19 CG2 THR A 2 1.575 -7.382 6.355 1.00 0.00 C ATOM 0 H THR A 2 -0.145 -10.235 3.929 1.00 0.00 H new ATOM 0 HA THR A 2 -0.778 -8.857 6.477 1.00 0.00 H new ATOM 0 HB THR A 2 1.783 -8.868 4.816 1.00 0.00 H new ATOM 0 HG1 THR A 2 2.645 -9.692 6.815 1.00 0.00 H new ATOM 0 HG21 THR A 2 2.648 -7.299 6.525 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.256 -6.604 5.661 1.00 0.00 H new ATOM 0 HG23 THR A 2 1.048 -7.262 7.301 1.00 0.00 H new ATOM 27 N CYS A 3 -1.751 -7.026 5.158 1.00 0.00 N ATOM 28 CA CYS A 3 -2.296 -5.877 4.447 1.00 0.00 C ATOM 29 C CYS A 3 -1.555 -4.600 4.837 1.00 0.00 C ATOM 30 O CYS A 3 -1.302 -4.352 6.016 1.00 0.00 O ATOM 31 CB CYS A 3 -3.776 -5.717 4.788 1.00 0.00 C ATOM 32 SG CYS A 3 -4.684 -7.180 4.241 1.00 0.00 S ATOM 0 H CYS A 3 -2.223 -7.246 6.035 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.174 -6.046 3.377 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.900 -5.580 5.862 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.177 -4.826 4.305 1.00 0.00 H new ATOM 37 N TYR A 4 -1.224 -3.784 3.839 1.00 0.00 N ATOM 38 CA TYR A 4 -0.525 -2.529 4.090 1.00 0.00 C ATOM 39 C TYR A 4 -0.669 -1.589 2.897 1.00 0.00 C ATOM 40 O TYR A 4 -0.876 -2.035 1.767 1.00 0.00 O ATOM 41 CB TYR A 4 0.958 -2.799 4.356 1.00 0.00 C ATOM 42 CG TYR A 4 1.578 -3.444 3.142 1.00 0.00 C ATOM 43 CD1 TYR A 4 2.092 -2.646 2.113 1.00 0.00 C ATOM 44 CD2 TYR A 4 1.642 -4.839 3.045 1.00 0.00 C ATOM 45 CE1 TYR A 4 2.671 -3.244 0.987 1.00 0.00 C ATOM 46 CE2 TYR A 4 2.220 -5.436 1.919 1.00 0.00 C ATOM 47 CZ TYR A 4 2.734 -4.638 0.890 1.00 0.00 C ATOM 48 OH TYR A 4 3.307 -5.224 -0.219 1.00 0.00 O ATOM 0 H TYR A 4 -1.427 -3.968 2.857 1.00 0.00 H new ATOM 0 HA TYR A 4 -0.969 -2.056 4.966 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.472 -1.866 4.588 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.070 -3.449 5.224 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.042 -1.570 2.188 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.245 -5.454 3.839 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.069 -2.629 0.193 1.00 0.00 H new ATOM 0 HE2 TYR A 4 2.270 -6.512 1.844 1.00 0.00 H new ATOM 0 HH TYR A 4 2.671 -5.205 -0.964 1.00 0.00 H new ATOM 58 N CYS A 5 -0.560 -0.289 3.153 1.00 0.00 N ATOM 59 CA CYS A 5 -0.684 0.695 2.090 1.00 0.00 C ATOM 60 C CYS A 5 0.683 1.002 1.485 1.00 0.00 C ATOM 61 O CYS A 5 1.686 1.077 2.196 1.00 0.00 O ATOM 62 CB CYS A 5 -1.289 1.982 2.648 1.00 0.00 C ATOM 63 SG CYS A 5 -2.620 1.592 3.810 1.00 0.00 S ATOM 0 H CYS A 5 -0.388 0.102 4.079 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.333 0.288 1.314 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.518 2.568 3.149 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.675 2.594 1.833 1.00 0.00 H new ATOM 68 N ARG A 6 0.716 1.182 0.168 1.00 0.00 N ATOM 69 CA ARG A 6 1.966 1.482 -0.522 1.00 0.00 C ATOM 70 C ARG A 6 1.743 2.534 -1.606 1.00 0.00 C ATOM 71 O ARG A 6 0.636 2.679 -2.125 1.00 0.00 O ATOM 72 CB ARG A 6 2.532 0.207 -1.152 1.00 0.00 C ATOM 73 CG ARG A 6 1.566 -0.323 -2.213 1.00 0.00 C ATOM 74 CD ARG A 6 2.364 -0.978 -3.336 1.00 0.00 C ATOM 75 NE ARG A 6 3.359 -1.893 -2.787 1.00 0.00 N ATOM 76 CZ ARG A 6 4.558 -2.020 -3.347 1.00 0.00 C ATOM 77 NH1 ARG A 6 4.863 -1.322 -4.407 1.00 0.00 N ATOM 78 NH2 ARG A 6 5.429 -2.846 -2.837 1.00 0.00 N ATOM 0 H ARG A 6 -0.102 1.126 -0.439 1.00 0.00 H new ATOM 0 HA ARG A 6 2.676 1.874 0.206 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.503 0.414 -1.602 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.692 -0.549 -0.383 1.00 0.00 H new ATOM 0 HG2 ARG A 6 0.880 -1.045 -1.769 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.959 0.491 -2.609 1.00 0.00 H new ATOM 0 HD2 ARG A 6 1.691 -1.519 -4.001 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.857 -0.212 -3.935 1.00 0.00 H new ATOM 0 HE ARG A 6 3.131 -2.444 -1.960 1.00 0.00 H new ATOM 0 HH11 ARG A 6 4.181 -0.678 -4.807 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.783 -1.421 -4.835 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.190 -3.393 -2.010 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.349 -2.945 -3.265 1.00 0.00 H new ATOM 92 N THR A 7 2.803 3.260 -1.949 1.00 0.00 N ATOM 93 CA THR A 7 2.706 4.288 -2.979 1.00 0.00 C ATOM 94 C THR A 7 2.765 3.659 -4.368 1.00 0.00 C ATOM 95 O THR A 7 3.769 3.778 -5.071 1.00 0.00 O ATOM 96 CB THR A 7 3.851 5.291 -2.825 1.00 0.00 C ATOM 97 OG1 THR A 7 3.997 5.637 -1.456 1.00 0.00 O ATOM 98 CG2 THR A 7 3.547 6.547 -3.640 1.00 0.00 C ATOM 0 H THR A 7 3.729 3.157 -1.534 1.00 0.00 H new ATOM 0 HA THR A 7 1.753 4.803 -2.864 1.00 0.00 H new ATOM 0 HB THR A 7 4.776 4.842 -3.187 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.187 6.094 -1.146 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.364 7.260 -3.528 1.00 0.00 H new ATOM 0 HG22 THR A 7 3.438 6.281 -4.691 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.621 6.998 -3.282 1.00 0.00 H new ATOM 106 N GLY A 8 1.683 2.992 -4.758 1.00 0.00 N ATOM 107 CA GLY A 8 1.623 2.351 -6.067 1.00 0.00 C ATOM 108 C GLY A 8 1.110 0.920 -5.950 1.00 0.00 C ATOM 109 O GLY A 8 0.719 0.476 -4.870 1.00 0.00 O ATOM 0 H GLY A 8 0.842 2.882 -4.191 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.970 2.923 -6.727 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.614 2.350 -6.522 1.00 0.00 H new ATOM 113 N ARG A 9 1.123 0.200 -7.067 1.00 0.00 N ATOM 114 CA ARG A 9 0.665 -1.186 -7.078 1.00 0.00 C ATOM 115 C ARG A 9 1.644 -2.085 -6.330 1.00 0.00 C ATOM 116 O ARG A 9 2.801 -1.724 -6.121 1.00 0.00 O ATOM 117 CB ARG A 9 0.503 -1.689 -8.511 1.00 0.00 C ATOM 118 CG ARG A 9 -0.935 -1.448 -8.977 1.00 0.00 C ATOM 119 CD ARG A 9 -1.192 -2.266 -10.237 1.00 0.00 C ATOM 120 NE ARG A 9 -2.568 -2.088 -10.687 1.00 0.00 N ATOM 121 CZ ARG A 9 -2.895 -1.116 -11.531 1.00 0.00 C ATOM 122 NH1 ARG A 9 -1.977 -0.304 -11.978 1.00 0.00 N ATOM 123 NH2 ARG A 9 -4.135 -0.973 -11.916 1.00 0.00 N ATOM 0 H ARG A 9 1.443 0.549 -7.970 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.302 -1.221 -6.577 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.201 -1.173 -9.170 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.740 -2.752 -8.564 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.637 -1.733 -8.194 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.093 -0.388 -9.177 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.503 -1.960 -11.024 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.001 -3.321 -10.039 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.292 -2.721 -10.347 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.008 -0.416 -11.679 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.228 0.442 -12.626 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.853 -1.608 -11.568 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.385 -0.226 -12.564 1.00 0.00 H new ATOM 137 N CYS A 10 1.164 -3.256 -5.924 1.00 0.00 N ATOM 138 CA CYS A 10 2.003 -4.202 -5.191 1.00 0.00 C ATOM 139 C CYS A 10 2.413 -5.366 -6.089 1.00 0.00 C ATOM 140 O CYS A 10 2.314 -5.282 -7.311 1.00 0.00 O ATOM 141 CB CYS A 10 1.249 -4.734 -3.972 1.00 0.00 C ATOM 142 SG CYS A 10 1.474 -3.597 -2.582 1.00 0.00 S ATOM 0 H CYS A 10 0.208 -3.572 -6.087 1.00 0.00 H new ATOM 0 HA CYS A 10 2.902 -3.681 -4.862 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.189 -4.838 -4.203 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.616 -5.726 -3.708 1.00 0.00 H new ATOM 147 N ALA A 11 2.873 -6.449 -5.472 1.00 0.00 N ATOM 148 CA ALA A 11 3.297 -7.622 -6.224 1.00 0.00 C ATOM 149 C ALA A 11 2.104 -8.523 -6.530 1.00 0.00 C ATOM 150 O ALA A 11 1.039 -8.380 -5.932 1.00 0.00 O ATOM 151 CB ALA A 11 4.339 -8.406 -5.426 1.00 0.00 C ATOM 0 H ALA A 11 2.961 -6.538 -4.460 1.00 0.00 H new ATOM 0 HA ALA A 11 3.736 -7.288 -7.164 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.650 -9.281 -5.996 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.204 -7.771 -5.235 1.00 0.00 H new ATOM 0 HB3 ALA A 11 3.906 -8.725 -4.478 1.00 0.00 H new ATOM 157 N THR A 12 2.294 -9.452 -7.460 1.00 0.00 N ATOM 158 CA THR A 12 1.229 -10.373 -7.838 1.00 0.00 C ATOM 159 C THR A 12 0.797 -11.211 -6.641 1.00 0.00 C ATOM 160 O THR A 12 -0.396 -11.426 -6.422 1.00 0.00 O ATOM 161 CB THR A 12 1.706 -11.287 -8.968 1.00 0.00 C ATOM 162 OG1 THR A 12 1.706 -10.568 -10.194 1.00 0.00 O ATOM 163 CG2 THR A 12 0.776 -12.494 -9.071 1.00 0.00 C ATOM 0 H THR A 12 3.171 -9.587 -7.964 1.00 0.00 H new ATOM 0 HA THR A 12 0.374 -9.792 -8.183 1.00 0.00 H new ATOM 0 HB THR A 12 2.719 -11.631 -8.758 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.013 -11.154 -10.917 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.114 -13.146 -9.876 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.787 -13.043 -8.130 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.238 -12.155 -9.281 1.00 0.00 H new ATOM 171 N ARG A 13 1.770 -11.681 -5.874 1.00 0.00 N ATOM 172 CA ARG A 13 1.483 -12.499 -4.705 1.00 0.00 C ATOM 173 C ARG A 13 0.573 -11.740 -3.744 1.00 0.00 C ATOM 174 O ARG A 13 -0.207 -12.343 -3.005 1.00 0.00 O ATOM 175 CB ARG A 13 2.788 -12.868 -3.998 1.00 0.00 C ATOM 176 CG ARG A 13 3.697 -13.618 -4.975 1.00 0.00 C ATOM 177 CD ARG A 13 5.037 -12.894 -5.077 1.00 0.00 C ATOM 178 NE ARG A 13 5.771 -13.002 -3.819 1.00 0.00 N ATOM 179 CZ ARG A 13 6.845 -12.254 -3.583 1.00 0.00 C ATOM 180 NH1 ARG A 13 7.260 -11.403 -4.483 1.00 0.00 N ATOM 181 NH2 ARG A 13 7.485 -12.370 -2.452 1.00 0.00 N ATOM 0 H ARG A 13 2.762 -11.511 -6.039 1.00 0.00 H new ATOM 0 HA ARG A 13 0.978 -13.410 -5.027 1.00 0.00 H new ATOM 0 HB2 ARG A 13 3.286 -11.968 -3.637 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.580 -13.489 -3.127 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.849 -14.642 -4.634 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.226 -13.675 -5.956 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.627 -13.321 -5.888 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.873 -11.844 -5.321 1.00 0.00 H new ATOM 0 HE ARG A 13 5.454 -13.663 -3.109 1.00 0.00 H new ATOM 0 HH11 ARG A 13 6.760 -11.312 -5.367 1.00 0.00 H new ATOM 0 HH12 ARG A 13 8.084 -10.830 -4.301 1.00 0.00 H new ATOM 0 HH21 ARG A 13 7.162 -13.034 -1.749 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.309 -11.796 -2.271 1.00 0.00 H new ATOM 195 N GLU A 14 0.679 -10.416 -3.758 1.00 0.00 N ATOM 196 CA GLU A 14 -0.136 -9.584 -2.880 1.00 0.00 C ATOM 197 C GLU A 14 -1.569 -9.505 -3.398 1.00 0.00 C ATOM 198 O GLU A 14 -1.860 -9.950 -4.509 1.00 0.00 O ATOM 199 CB GLU A 14 0.454 -8.179 -2.789 1.00 0.00 C ATOM 200 CG GLU A 14 1.969 -8.243 -2.971 1.00 0.00 C ATOM 201 CD GLU A 14 2.651 -7.218 -2.072 1.00 0.00 C ATOM 202 OE1 GLU A 14 1.945 -6.472 -1.415 1.00 0.00 O ATOM 203 OE2 GLU A 14 3.870 -7.195 -2.053 1.00 0.00 O ATOM 0 H GLU A 14 1.316 -9.898 -4.363 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.143 -10.036 -1.888 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.013 -7.539 -3.553 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.213 -7.735 -1.823 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.329 -9.244 -2.732 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.226 -8.052 -4.013 1.00 0.00 H new ATOM 210 N SER A 15 -2.461 -8.942 -2.586 1.00 0.00 N ATOM 211 CA SER A 15 -3.862 -8.816 -2.975 1.00 0.00 C ATOM 212 C SER A 15 -4.407 -7.456 -2.597 1.00 0.00 C ATOM 213 O SER A 15 -4.223 -7.004 -1.474 1.00 0.00 O ATOM 214 CB SER A 15 -4.684 -9.884 -2.290 1.00 0.00 C ATOM 215 OG SER A 15 -4.287 -9.989 -0.930 1.00 0.00 O ATOM 0 H SER A 15 -2.241 -8.569 -1.663 1.00 0.00 H new ATOM 0 HA SER A 15 -3.925 -8.934 -4.057 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.744 -9.638 -2.352 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.549 -10.841 -2.794 1.00 0.00 H new ATOM 0 HG SER A 15 -3.340 -10.237 -0.884 1.00 0.00 H new ATOM 221 N LEU A 16 -5.087 -6.824 -3.542 1.00 0.00 N ATOM 222 CA LEU A 16 -5.659 -5.499 -3.302 1.00 0.00 C ATOM 223 C LEU A 16 -6.947 -5.602 -2.495 1.00 0.00 C ATOM 224 O LEU A 16 -7.878 -6.308 -2.879 1.00 0.00 O ATOM 225 CB LEU A 16 -5.942 -4.795 -4.634 1.00 0.00 C ATOM 226 CG LEU A 16 -5.290 -3.407 -4.634 1.00 0.00 C ATOM 227 CD1 LEU A 16 -5.870 -2.566 -3.496 1.00 0.00 C ATOM 228 CD2 LEU A 16 -3.778 -3.554 -4.438 1.00 0.00 C ATOM 0 H LEU A 16 -5.258 -7.199 -4.475 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.935 -4.917 -2.732 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.553 -5.390 -5.461 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.017 -4.702 -4.786 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.489 -2.915 -5.586 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.405 -1.580 -3.498 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.946 -2.460 -3.634 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.673 -3.058 -2.543 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.314 -2.568 -4.438 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.581 -4.048 -3.487 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.362 -4.151 -5.250 1.00 0.00 H new ATOM 240 N SER A 17 -6.994 -4.889 -1.373 1.00 0.00 N ATOM 241 CA SER A 17 -8.172 -4.908 -0.517 1.00 0.00 C ATOM 242 C SER A 17 -8.956 -3.604 -0.640 1.00 0.00 C ATOM 243 O SER A 17 -10.149 -3.555 -0.341 1.00 0.00 O ATOM 244 CB SER A 17 -7.753 -5.109 0.937 1.00 0.00 C ATOM 245 OG SER A 17 -7.171 -3.909 1.426 1.00 0.00 O ATOM 0 H SER A 17 -6.235 -4.295 -1.039 1.00 0.00 H new ATOM 0 HA SER A 17 -8.810 -5.732 -0.835 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.617 -5.381 1.543 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.040 -5.930 1.012 1.00 0.00 H new ATOM 0 HG SER A 17 -6.738 -3.431 0.688 1.00 0.00 H new ATOM 251 N GLY A 18 -8.274 -2.548 -1.071 1.00 0.00 N ATOM 252 CA GLY A 18 -8.915 -1.247 -1.216 1.00 0.00 C ATOM 253 C GLY A 18 -7.874 -0.149 -1.414 1.00 0.00 C ATOM 254 O GLY A 18 -6.674 -0.419 -1.448 1.00 0.00 O ATOM 0 H GLY A 18 -7.286 -2.567 -1.324 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -9.597 -1.265 -2.066 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.514 -1.031 -0.331 1.00 0.00 H new ATOM 258 N VAL A 19 -8.341 1.086 -1.554 1.00 0.00 N ATOM 259 CA VAL A 19 -7.439 2.214 -1.751 1.00 0.00 C ATOM 260 C VAL A 19 -7.167 2.909 -0.419 1.00 0.00 C ATOM 261 O VAL A 19 -8.075 3.450 0.209 1.00 0.00 O ATOM 262 CB VAL A 19 -8.065 3.214 -2.726 1.00 0.00 C ATOM 263 CG1 VAL A 19 -9.417 3.683 -2.181 1.00 0.00 C ATOM 264 CG2 VAL A 19 -7.138 4.420 -2.884 1.00 0.00 C ATOM 0 H VAL A 19 -9.331 1.331 -1.535 1.00 0.00 H new ATOM 0 HA VAL A 19 -6.499 1.844 -2.161 1.00 0.00 H new ATOM 0 HB VAL A 19 -8.209 2.734 -3.694 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.862 4.395 -2.876 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -10.080 2.826 -2.066 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.272 4.163 -1.213 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.583 5.133 -3.578 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.995 4.898 -1.915 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.174 4.090 -3.271 1.00 0.00 H new ATOM 274 N CYS A 20 -5.908 2.894 -0.001 1.00 0.00 N ATOM 275 CA CYS A 20 -5.513 3.527 1.252 1.00 0.00 C ATOM 276 C CYS A 20 -5.484 5.046 1.100 1.00 0.00 C ATOM 277 O CYS A 20 -5.686 5.574 0.008 1.00 0.00 O ATOM 278 CB CYS A 20 -4.124 3.038 1.652 1.00 0.00 C ATOM 279 SG CYS A 20 -4.247 1.512 2.622 1.00 0.00 S ATOM 0 H CYS A 20 -5.143 2.451 -0.510 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.239 3.262 2.020 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.523 2.862 0.760 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.614 3.806 2.234 1.00 0.00 H new ATOM 284 N GLU A 21 -5.227 5.739 2.204 1.00 0.00 N ATOM 285 CA GLU A 21 -5.170 7.196 2.185 1.00 0.00 C ATOM 286 C GLU A 21 -4.050 7.685 3.096 1.00 0.00 C ATOM 287 O GLU A 21 -4.161 7.622 4.320 1.00 0.00 O ATOM 288 CB GLU A 21 -6.510 7.778 2.647 1.00 0.00 C ATOM 289 CG GLU A 21 -7.582 7.483 1.595 1.00 0.00 C ATOM 290 CD GLU A 21 -8.935 7.993 2.072 1.00 0.00 C ATOM 291 OE1 GLU A 21 -9.000 8.487 3.187 1.00 0.00 O ATOM 292 OE2 GLU A 21 -9.885 7.892 1.315 1.00 0.00 O ATOM 0 H GLU A 21 -5.056 5.319 3.118 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.970 7.529 1.167 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.796 7.345 3.605 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -6.419 8.854 2.798 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -7.317 7.959 0.651 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.634 6.410 1.408 1.00 0.00 H new ATOM 299 N ILE A 22 -2.966 8.166 2.490 1.00 0.00 N ATOM 300 CA ILE A 22 -1.826 8.650 3.261 1.00 0.00 C ATOM 301 C ILE A 22 -1.398 10.037 2.785 1.00 0.00 C ATOM 302 O ILE A 22 -1.326 10.301 1.585 1.00 0.00 O ATOM 303 CB ILE A 22 -0.660 7.676 3.116 1.00 0.00 C ATOM 304 CG1 ILE A 22 -1.065 6.306 3.670 1.00 0.00 C ATOM 305 CG2 ILE A 22 0.543 8.206 3.900 1.00 0.00 C ATOM 306 CD1 ILE A 22 -0.096 5.243 3.160 1.00 0.00 C ATOM 0 H ILE A 22 -2.855 8.230 1.478 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.120 8.719 4.308 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.397 7.578 2.063 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.058 6.326 4.760 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.082 6.064 3.362 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.378 7.512 3.798 1.00 0.00 H new ATOM 0 HG22 ILE A 22 0.832 9.181 3.508 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.277 8.302 4.953 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.384 4.269 3.554 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.125 5.217 2.071 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.915 5.483 3.490 1.00 0.00 H new ATOM 318 N SER A 23 -1.115 10.923 3.733 1.00 0.00 N ATOM 319 CA SER A 23 -0.694 12.277 3.393 1.00 0.00 C ATOM 320 C SER A 23 -1.667 12.913 2.407 1.00 0.00 C ATOM 321 O SER A 23 -1.263 13.637 1.497 1.00 0.00 O ATOM 322 CB SER A 23 0.705 12.246 2.778 1.00 0.00 C ATOM 323 OG SER A 23 0.876 11.027 2.064 1.00 0.00 O ATOM 0 H SER A 23 -1.169 10.731 4.733 1.00 0.00 H new ATOM 0 HA SER A 23 -0.681 12.872 4.306 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.840 13.095 2.108 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.460 12.333 3.559 1.00 0.00 H new ATOM 0 HG SER A 23 0.193 10.959 1.364 1.00 0.00 H new ATOM 329 N GLY A 24 -2.953 12.638 2.596 1.00 0.00 N ATOM 330 CA GLY A 24 -3.981 13.190 1.720 1.00 0.00 C ATOM 331 C GLY A 24 -3.967 12.497 0.362 1.00 0.00 C ATOM 332 O GLY A 24 -4.909 12.624 -0.421 1.00 0.00 O ATOM 0 H GLY A 24 -3.307 12.040 3.343 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -4.961 13.072 2.183 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.817 14.260 1.589 1.00 0.00 H new ATOM 336 N ARG A 25 -2.895 11.760 0.092 1.00 0.00 N ATOM 337 CA ARG A 25 -2.767 11.047 -1.171 1.00 0.00 C ATOM 338 C ARG A 25 -3.286 9.621 -1.038 1.00 0.00 C ATOM 339 O ARG A 25 -3.060 8.957 -0.027 1.00 0.00 O ATOM 340 CB ARG A 25 -1.303 11.033 -1.618 1.00 0.00 C ATOM 341 CG ARG A 25 -1.177 10.256 -2.931 1.00 0.00 C ATOM 342 CD ARG A 25 0.237 10.430 -3.491 1.00 0.00 C ATOM 343 NE ARG A 25 1.218 9.852 -2.582 1.00 0.00 N ATOM 344 CZ ARG A 25 2.520 10.047 -2.764 1.00 0.00 C ATOM 345 NH1 ARG A 25 2.938 10.768 -3.770 1.00 0.00 N ATOM 346 NH2 ARG A 25 3.381 9.523 -1.934 1.00 0.00 N ATOM 0 H ARG A 25 -2.106 11.642 0.728 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.365 11.563 -1.922 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.943 12.053 -1.751 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -0.682 10.573 -0.850 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.386 9.200 -2.763 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.912 10.615 -3.651 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.310 9.951 -4.467 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.449 11.489 -3.639 1.00 0.00 H new ATOM 0 HE ARG A 25 0.900 9.289 -1.793 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.265 11.181 -4.416 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.937 10.918 -3.910 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.054 8.964 -1.146 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.380 9.673 -2.074 1.00 0.00 H new ATOM 360 N LEU A 26 -3.991 9.159 -2.063 1.00 0.00 N ATOM 361 CA LEU A 26 -4.544 7.811 -2.049 1.00 0.00 C ATOM 362 C LEU A 26 -3.437 6.769 -2.197 1.00 0.00 C ATOM 363 O LEU A 26 -2.527 6.921 -3.013 1.00 0.00 O ATOM 364 CB LEU A 26 -5.554 7.645 -3.186 1.00 0.00 C ATOM 365 CG LEU A 26 -6.910 8.213 -2.760 1.00 0.00 C ATOM 366 CD1 LEU A 26 -6.862 9.741 -2.803 1.00 0.00 C ATOM 367 CD2 LEU A 26 -7.994 7.710 -3.716 1.00 0.00 C ATOM 0 H LEU A 26 -4.192 9.693 -2.908 1.00 0.00 H new ATOM 0 HA LEU A 26 -5.044 7.660 -1.092 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.198 8.159 -4.079 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.655 6.591 -3.444 1.00 0.00 H new ATOM 0 HG LEU A 26 -7.138 7.887 -1.745 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -7.828 10.144 -2.499 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -6.089 10.100 -2.123 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.634 10.069 -3.817 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -8.961 8.113 -3.414 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -7.765 8.037 -4.730 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.030 6.621 -3.685 1.00 0.00 H new ATOM 379 N TYR A 27 -3.530 5.707 -1.404 1.00 0.00 N ATOM 380 CA TYR A 27 -2.544 4.633 -1.445 1.00 0.00 C ATOM 381 C TYR A 27 -3.211 3.306 -1.793 1.00 0.00 C ATOM 382 O TYR A 27 -4.424 3.164 -1.672 1.00 0.00 O ATOM 383 CB TYR A 27 -1.834 4.509 -0.106 1.00 0.00 C ATOM 384 CG TYR A 27 -0.630 5.417 -0.085 1.00 0.00 C ATOM 385 CD1 TYR A 27 -0.785 6.791 -0.275 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.644 4.875 0.126 1.00 0.00 C ATOM 387 CE1 TYR A 27 0.337 7.626 -0.258 1.00 0.00 C ATOM 388 CE2 TYR A 27 1.766 5.712 0.143 1.00 0.00 C ATOM 389 CZ TYR A 27 1.612 7.089 -0.047 1.00 0.00 C ATOM 390 OH TYR A 27 2.716 7.917 -0.032 1.00 0.00 O ATOM 0 H TYR A 27 -4.278 5.567 -0.725 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.812 4.877 -2.215 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.515 4.772 0.704 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.526 3.477 0.059 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.768 7.208 -0.435 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.761 3.812 0.276 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.219 8.689 -0.408 1.00 0.00 H new ATOM 0 HE2 TYR A 27 2.749 5.295 0.303 1.00 0.00 H new ATOM 0 HH TYR A 27 3.479 7.438 0.354 1.00 0.00 H new ATOM 400 N ARG A 28 -2.413 2.343 -2.236 1.00 0.00 N ATOM 401 CA ARG A 28 -2.949 1.037 -2.604 1.00 0.00 C ATOM 402 C ARG A 28 -2.737 0.049 -1.467 1.00 0.00 C ATOM 403 O ARG A 28 -1.629 -0.083 -0.949 1.00 0.00 O ATOM 404 CB ARG A 28 -2.253 0.527 -3.869 1.00 0.00 C ATOM 405 CG ARG A 28 -2.723 1.342 -5.076 1.00 0.00 C ATOM 406 CD ARG A 28 -1.900 2.626 -5.187 1.00 0.00 C ATOM 407 NE ARG A 28 -2.465 3.501 -6.204 1.00 0.00 N ATOM 408 CZ ARG A 28 -2.080 4.768 -6.309 1.00 0.00 C ATOM 409 NH1 ARG A 28 -1.177 5.246 -5.495 1.00 0.00 N ATOM 410 NH2 ARG A 28 -2.606 5.536 -7.222 1.00 0.00 N ATOM 0 H ARG A 28 -1.404 2.438 -2.349 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.017 1.134 -2.797 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -1.172 0.610 -3.760 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -2.478 -0.529 -4.020 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.619 0.753 -5.987 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.781 1.585 -4.973 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.882 3.139 -4.225 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.867 2.384 -5.439 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.168 3.135 -6.846 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.767 4.646 -4.779 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.881 6.219 -5.576 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.313 5.164 -7.856 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.310 6.509 -7.302 1.00 0.00 H new ATOM 424 N LEU A 29 -3.805 -0.642 -1.079 1.00 0.00 N ATOM 425 CA LEU A 29 -3.718 -1.612 0.005 1.00 0.00 C ATOM 426 C LEU A 29 -3.616 -3.030 -0.536 1.00 0.00 C ATOM 427 O LEU A 29 -4.596 -3.584 -1.032 1.00 0.00 O ATOM 428 CB LEU A 29 -4.956 -1.500 0.899 1.00 0.00 C ATOM 429 CG LEU A 29 -4.894 -2.558 2.003 1.00 0.00 C ATOM 430 CD1 LEU A 29 -3.580 -2.410 2.772 1.00 0.00 C ATOM 431 CD2 LEU A 29 -6.067 -2.353 2.966 1.00 0.00 C ATOM 0 H LEU A 29 -4.732 -0.549 -1.495 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.820 -1.395 0.583 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.009 -0.504 1.339 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.859 -1.634 0.304 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.951 -3.553 1.561 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -3.533 -3.162 3.559 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.741 -2.546 2.089 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.528 -1.416 3.216 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.026 -3.105 3.754 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.005 -1.359 3.409 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -7.006 -2.449 2.421 1.00 0.00 H new ATOM 443 N CYS A 30 -2.428 -3.619 -0.424 1.00 0.00 N ATOM 444 CA CYS A 30 -2.225 -4.977 -0.899 1.00 0.00 C ATOM 445 C CYS A 30 -1.968 -5.917 0.273 1.00 0.00 C ATOM 446 O CYS A 30 -1.375 -5.512 1.274 1.00 0.00 O ATOM 447 CB CYS A 30 -1.053 -5.024 -1.875 1.00 0.00 C ATOM 448 SG CYS A 30 0.461 -4.461 -1.068 1.00 0.00 S ATOM 0 H CYS A 30 -1.604 -3.181 -0.013 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.128 -5.302 -1.416 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -0.919 -6.041 -2.244 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.267 -4.396 -2.740 1.00 0.00 H new ATOM 453 N CYS A 31 -2.416 -7.172 0.163 1.00 0.00 N ATOM 454 CA CYS A 31 -2.217 -8.121 1.241 1.00 0.00 C ATOM 455 C CYS A 31 -1.457 -9.345 0.741 1.00 0.00 C ATOM 456 O CYS A 31 -1.713 -9.838 -0.356 1.00 0.00 O ATOM 457 CB CYS A 31 -3.573 -8.548 1.798 1.00 0.00 C ATOM 458 SG CYS A 31 -4.545 -7.086 2.232 1.00 0.00 S ATOM 0 H CYS A 31 -2.909 -7.541 -0.650 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.631 -7.645 2.027 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.108 -9.146 1.060 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.434 -9.177 2.677 1.00 0.00 H new ATOM 463 N ARG A 32 -0.517 -9.821 1.549 1.00 0.00 N ATOM 464 CA ARG A 32 0.281 -10.983 1.174 1.00 0.00 C ATOM 465 C ARG A 32 0.583 -11.849 2.392 1.00 0.00 C ATOM 466 O ARG A 32 1.081 -11.309 3.369 1.00 0.00 O ATOM 467 CB ARG A 32 1.583 -10.519 0.529 1.00 0.00 C ATOM 468 CG ARG A 32 2.404 -9.738 1.550 1.00 0.00 C ATOM 469 CD ARG A 32 3.362 -8.805 0.812 1.00 0.00 C ATOM 470 NE ARG A 32 4.230 -8.115 1.764 1.00 0.00 N ATOM 471 CZ ARG A 32 5.156 -7.254 1.357 1.00 0.00 C ATOM 472 NH1 ARG A 32 5.305 -7.007 0.085 1.00 0.00 N ATOM 473 NH2 ARG A 32 5.920 -6.654 2.230 1.00 0.00 N ATOM 474 OXT ARG A 32 0.306 -13.035 2.335 1.00 0.00 O ATOM 0 H ARG A 32 -0.289 -9.425 2.461 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.287 -11.582 0.462 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.150 -11.378 0.170 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.370 -9.893 -0.338 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.746 -9.163 2.201 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.963 -10.424 2.187 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.966 -9.376 0.106 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.796 -8.077 0.231 1.00 0.00 H new ATOM 0 HE ARG A 32 4.123 -8.298 2.762 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.710 -7.475 -0.599 1.00 0.00 H new ATOM 0 HH12 ARG A 32 6.016 -6.346 -0.226 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.806 -6.846 3.225 1.00 0.00 H new ATOM 0 HH22 ARG A 32 6.631 -5.993 1.917 1.00 0.00 H new