USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 204 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 22:sc= 0.64 USER MOD Single : A 21 LYS NZ :NH3+ -163:sc= -0.0111 (180deg=-0.119) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.217 5.345 -13.272 1.00 0.00 N ATOM 2 CA MET A 1 13.146 6.819 -13.097 1.00 0.00 C ATOM 3 C MET A 1 12.244 7.193 -11.926 1.00 0.00 C ATOM 4 O MET A 1 11.059 7.474 -12.108 1.00 0.00 O ATOM 5 CB MET A 1 12.617 7.439 -14.390 1.00 0.00 C ATOM 6 CG MET A 1 12.515 8.955 -14.342 1.00 0.00 C ATOM 7 SD MET A 1 13.903 9.770 -15.154 1.00 0.00 S ATOM 8 CE MET A 1 13.115 10.378 -16.643 1.00 0.00 C ATOM 0 H1 MET A 1 13.838 5.120 -14.076 1.00 0.00 H new ATOM 0 H2 MET A 1 13.599 4.911 -12.408 1.00 0.00 H new ATOM 0 H3 MET A 1 12.264 4.971 -13.455 1.00 0.00 H new ATOM 0 HA MET A 1 14.143 7.201 -12.878 1.00 0.00 H new ATOM 0 HB2 MET A 1 13.271 7.153 -15.214 1.00 0.00 H new ATOM 0 HB3 MET A 1 11.633 7.024 -14.606 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.586 9.268 -14.818 1.00 0.00 H new ATOM 0 HG3 MET A 1 12.466 9.279 -13.303 1.00 0.00 H new ATOM 0 HE1 MET A 1 13.848 10.907 -17.252 1.00 0.00 H new ATOM 0 HE2 MET A 1 12.711 9.539 -17.209 1.00 0.00 H new ATOM 0 HE3 MET A 1 12.307 11.058 -16.375 1.00 0.00 H new ATOM 20 N ALA A 2 12.811 7.193 -10.724 1.00 0.00 N ATOM 21 CA ALA A 2 12.057 7.531 -9.523 1.00 0.00 C ATOM 22 C ALA A 2 12.483 8.891 -8.972 1.00 0.00 C ATOM 23 O ALA A 2 13.662 9.244 -9.016 1.00 0.00 O ATOM 24 CB ALA A 2 12.237 6.452 -8.467 1.00 0.00 C ATOM 0 H ALA A 2 13.790 6.963 -10.556 1.00 0.00 H new ATOM 0 HA ALA A 2 11.002 7.590 -9.790 1.00 0.00 H new ATOM 0 HB1 ALA A 2 11.669 6.717 -7.575 1.00 0.00 H new ATOM 0 HB2 ALA A 2 11.879 5.499 -8.856 1.00 0.00 H new ATOM 0 HB3 ALA A 2 13.293 6.365 -8.212 1.00 0.00 H new ATOM 30 N PRO A 3 11.526 9.675 -8.443 1.00 0.00 N ATOM 31 CA PRO A 3 11.813 10.998 -7.885 1.00 0.00 C ATOM 32 C PRO A 3 12.424 10.920 -6.491 1.00 0.00 C ATOM 33 O PRO A 3 12.682 9.833 -5.974 1.00 0.00 O ATOM 34 CB PRO A 3 10.435 11.653 -7.830 1.00 0.00 C ATOM 35 CG PRO A 3 9.488 10.519 -7.636 1.00 0.00 C ATOM 36 CD PRO A 3 10.092 9.336 -8.349 1.00 0.00 C ATOM 0 HA PRO A 3 12.542 11.547 -8.480 1.00 0.00 H new ATOM 0 HB2 PRO A 3 10.369 12.369 -7.011 1.00 0.00 H new ATOM 0 HB3 PRO A 3 10.218 12.198 -8.749 1.00 0.00 H new ATOM 0 HG2 PRO A 3 9.350 10.305 -6.576 1.00 0.00 H new ATOM 0 HG3 PRO A 3 8.506 10.759 -8.044 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.935 8.411 -7.793 1.00 0.00 H new ATOM 0 HD3 PRO A 3 9.649 9.194 -9.335 1.00 0.00 H new ATOM 44 N ARG A 4 12.652 12.082 -5.885 1.00 0.00 N ATOM 45 CA ARG A 4 13.232 12.144 -4.548 1.00 0.00 C ATOM 46 C ARG A 4 12.263 11.601 -3.508 1.00 0.00 C ATOM 47 O ARG A 4 12.666 11.153 -2.434 1.00 0.00 O ATOM 48 CB ARG A 4 13.625 13.582 -4.201 1.00 0.00 C ATOM 49 CG ARG A 4 14.446 14.265 -5.284 1.00 0.00 C ATOM 50 CD ARG A 4 15.938 14.086 -5.052 1.00 0.00 C ATOM 51 NE ARG A 4 16.651 15.361 -5.060 1.00 0.00 N ATOM 52 CZ ARG A 4 16.758 16.144 -6.130 1.00 0.00 C ATOM 53 NH1 ARG A 4 16.200 15.787 -7.280 1.00 0.00 N ATOM 54 NH2 ARG A 4 17.424 17.289 -6.051 1.00 0.00 N ATOM 0 H ARG A 4 12.444 12.991 -6.298 1.00 0.00 H new ATOM 0 HA ARG A 4 14.127 11.522 -4.541 1.00 0.00 H new ATOM 0 HB2 ARG A 4 12.721 14.164 -4.020 1.00 0.00 H new ATOM 0 HB3 ARG A 4 14.194 13.580 -3.271 1.00 0.00 H new ATOM 0 HG2 ARG A 4 14.177 13.856 -6.258 1.00 0.00 H new ATOM 0 HG3 ARG A 4 14.206 15.328 -5.308 1.00 0.00 H new ATOM 0 HD2 ARG A 4 16.099 13.587 -4.096 1.00 0.00 H new ATOM 0 HD3 ARG A 4 16.349 13.436 -5.824 1.00 0.00 H new ATOM 0 HE ARG A 4 17.093 15.669 -4.194 1.00 0.00 H new ATOM 0 HH11 ARG A 4 15.686 14.908 -7.346 1.00 0.00 H new ATOM 0 HH12 ARG A 4 16.285 16.391 -8.097 1.00 0.00 H new ATOM 0 HH21 ARG A 4 17.854 17.569 -5.170 1.00 0.00 H new ATOM 0 HH22 ARG A 4 17.506 17.889 -6.872 1.00 0.00 H new ATOM 68 N GLY A 5 10.983 11.641 -3.841 1.00 0.00 N ATOM 69 CA GLY A 5 9.964 11.149 -2.941 1.00 0.00 C ATOM 70 C GLY A 5 9.974 9.638 -2.837 1.00 0.00 C ATOM 71 O GLY A 5 9.575 9.074 -1.818 1.00 0.00 O ATOM 0 H GLY A 5 10.630 12.008 -4.725 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.116 11.581 -1.952 1.00 0.00 H new ATOM 0 HA3 GLY A 5 8.985 11.481 -3.287 1.00 0.00 H new ATOM 75 N PHE A 6 10.436 8.980 -3.896 1.00 0.00 N ATOM 76 CA PHE A 6 10.501 7.527 -3.924 1.00 0.00 C ATOM 77 C PHE A 6 11.503 7.007 -2.900 1.00 0.00 C ATOM 78 O PHE A 6 11.385 5.882 -2.413 1.00 0.00 O ATOM 79 CB PHE A 6 10.882 7.043 -5.324 1.00 0.00 C ATOM 80 CG PHE A 6 10.113 5.833 -5.769 1.00 0.00 C ATOM 81 CD1 PHE A 6 10.449 4.572 -5.301 1.00 0.00 C ATOM 82 CD2 PHE A 6 9.053 5.955 -6.653 1.00 0.00 C ATOM 83 CE1 PHE A 6 9.742 3.457 -5.708 1.00 0.00 C ATOM 84 CE2 PHE A 6 8.342 4.844 -7.063 1.00 0.00 C ATOM 85 CZ PHE A 6 8.687 3.592 -6.590 1.00 0.00 C ATOM 0 H PHE A 6 10.771 9.433 -4.746 1.00 0.00 H new ATOM 0 HA PHE A 6 9.516 7.137 -3.668 1.00 0.00 H new ATOM 0 HB2 PHE A 6 10.717 7.851 -6.037 1.00 0.00 H new ATOM 0 HB3 PHE A 6 11.947 6.814 -5.343 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.272 4.460 -4.611 1.00 0.00 H new ATOM 0 HD2 PHE A 6 8.779 6.931 -7.026 1.00 0.00 H new ATOM 0 HE1 PHE A 6 10.014 2.480 -5.337 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.518 4.953 -7.752 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.133 2.721 -6.909 1.00 0.00 H new ATOM 95 N SER A 7 12.485 7.838 -2.574 1.00 0.00 N ATOM 96 CA SER A 7 13.508 7.470 -1.602 1.00 0.00 C ATOM 97 C SER A 7 13.030 7.766 -0.185 1.00 0.00 C ATOM 98 O SER A 7 13.125 6.918 0.703 1.00 0.00 O ATOM 99 CB SER A 7 14.807 8.227 -1.886 1.00 0.00 C ATOM 100 OG SER A 7 15.779 7.963 -0.889 1.00 0.00 O ATOM 0 H SER A 7 12.595 8.772 -2.969 1.00 0.00 H new ATOM 0 HA SER A 7 13.697 6.400 -1.690 1.00 0.00 H new ATOM 0 HB2 SER A 7 15.195 7.937 -2.862 1.00 0.00 H new ATOM 0 HB3 SER A 7 14.606 9.297 -1.928 1.00 0.00 H new ATOM 0 HG SER A 7 16.600 8.457 -1.094 1.00 0.00 H new ATOM 106 N CYS A 8 12.511 8.973 0.018 1.00 0.00 N ATOM 107 CA CYS A 8 12.011 9.377 1.327 1.00 0.00 C ATOM 108 C CYS A 8 10.876 8.464 1.780 1.00 0.00 C ATOM 109 O CYS A 8 10.617 8.326 2.975 1.00 0.00 O ATOM 110 CB CYS A 8 11.529 10.829 1.286 1.00 0.00 C ATOM 111 SG CYS A 8 12.845 12.050 1.493 1.00 0.00 S ATOM 0 H CYS A 8 12.426 9.687 -0.706 1.00 0.00 H new ATOM 0 HA CYS A 8 12.828 9.293 2.043 1.00 0.00 H new ATOM 0 HB2 CYS A 8 11.029 11.008 0.334 1.00 0.00 H new ATOM 0 HB3 CYS A 8 10.785 10.976 2.069 1.00 0.00 H new ATOM 0 HG CYS A 8 12.339 13.246 1.442 1.00 0.00 H new ATOM 117 N LEU A 9 10.204 7.839 0.818 1.00 0.00 N ATOM 118 CA LEU A 9 9.100 6.935 1.114 1.00 0.00 C ATOM 119 C LEU A 9 9.624 5.555 1.493 1.00 0.00 C ATOM 120 O LEU A 9 9.279 5.017 2.545 1.00 0.00 O ATOM 121 CB LEU A 9 8.162 6.828 -0.091 1.00 0.00 C ATOM 122 CG LEU A 9 6.936 7.739 -0.042 1.00 0.00 C ATOM 123 CD1 LEU A 9 7.341 9.192 -0.238 1.00 0.00 C ATOM 124 CD2 LEU A 9 5.921 7.322 -1.097 1.00 0.00 C ATOM 0 H LEU A 9 10.406 7.943 -0.176 1.00 0.00 H new ATOM 0 HA LEU A 9 8.543 7.340 1.959 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.729 7.056 -0.994 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.825 5.795 -0.178 1.00 0.00 H new ATOM 0 HG LEU A 9 6.474 7.641 0.940 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.455 9.825 -0.200 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.032 9.487 0.552 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.827 9.307 -1.207 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.054 7.981 -1.048 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.375 7.391 -2.086 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.606 6.295 -0.913 1.00 0.00 H new ATOM 136 N LEU A 10 10.459 4.988 0.629 1.00 0.00 N ATOM 137 CA LEU A 10 11.033 3.670 0.874 1.00 0.00 C ATOM 138 C LEU A 10 11.846 3.669 2.165 1.00 0.00 C ATOM 139 O LEU A 10 11.835 2.694 2.916 1.00 0.00 O ATOM 140 CB LEU A 10 11.913 3.245 -0.303 1.00 0.00 C ATOM 141 CG LEU A 10 12.690 1.942 -0.096 1.00 0.00 C ATOM 142 CD1 LEU A 10 12.738 1.137 -1.386 1.00 0.00 C ATOM 143 CD2 LEU A 10 14.098 2.237 0.402 1.00 0.00 C ATOM 0 H LEU A 10 10.753 5.420 -0.247 1.00 0.00 H new ATOM 0 HA LEU A 10 10.217 2.955 0.978 1.00 0.00 H new ATOM 0 HB2 LEU A 10 11.284 3.138 -1.187 1.00 0.00 H new ATOM 0 HB3 LEU A 10 12.624 4.044 -0.512 1.00 0.00 H new ATOM 0 HG LEU A 10 12.174 1.349 0.659 1.00 0.00 H new ATOM 0 HD11 LEU A 10 13.294 0.215 -1.219 1.00 0.00 H new ATOM 0 HD12 LEU A 10 11.723 0.896 -1.703 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.231 1.722 -2.162 1.00 0.00 H new ATOM 0 HD21 LEU A 10 14.637 1.301 0.544 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.622 2.850 -0.331 1.00 0.00 H new ATOM 0 HD23 LEU A 10 14.044 2.772 1.350 1.00 0.00 H new ATOM 155 N LEU A 11 12.545 4.771 2.420 1.00 0.00 N ATOM 156 CA LEU A 11 13.357 4.899 3.625 1.00 0.00 C ATOM 157 C LEU A 11 12.505 4.664 4.868 1.00 0.00 C ATOM 158 O LEU A 11 12.991 4.162 5.882 1.00 0.00 O ATOM 159 CB LEU A 11 14.004 6.283 3.688 1.00 0.00 C ATOM 160 CG LEU A 11 15.346 6.405 2.963 1.00 0.00 C ATOM 161 CD1 LEU A 11 15.538 7.816 2.430 1.00 0.00 C ATOM 162 CD2 LEU A 11 16.488 6.024 3.893 1.00 0.00 C ATOM 0 H LEU A 11 12.565 5.587 1.809 1.00 0.00 H new ATOM 0 HA LEU A 11 14.144 4.145 3.591 1.00 0.00 H new ATOM 0 HB2 LEU A 11 13.312 7.010 3.264 1.00 0.00 H new ATOM 0 HB3 LEU A 11 14.148 6.553 4.734 1.00 0.00 H new ATOM 0 HG LEU A 11 15.346 5.717 2.118 1.00 0.00 H new ATOM 0 HD11 LEU A 11 16.498 7.884 1.918 1.00 0.00 H new ATOM 0 HD12 LEU A 11 14.736 8.053 1.731 1.00 0.00 H new ATOM 0 HD13 LEU A 11 15.518 8.524 3.259 1.00 0.00 H new ATOM 0 HD21 LEU A 11 17.436 6.116 3.362 1.00 0.00 H new ATOM 0 HD22 LEU A 11 16.490 6.688 4.757 1.00 0.00 H new ATOM 0 HD23 LEU A 11 16.358 4.995 4.227 1.00 0.00 H new ATOM 174 N LEU A 12 11.229 5.024 4.776 1.00 0.00 N ATOM 175 CA LEU A 12 10.302 4.848 5.888 1.00 0.00 C ATOM 176 C LEU A 12 9.405 3.633 5.660 1.00 0.00 C ATOM 177 O LEU A 12 8.853 3.071 6.606 1.00 0.00 O ATOM 178 CB LEU A 12 9.444 6.103 6.067 1.00 0.00 C ATOM 179 CG LEU A 12 8.388 6.014 7.170 1.00 0.00 C ATOM 180 CD1 LEU A 12 9.049 5.899 8.534 1.00 0.00 C ATOM 181 CD2 LEU A 12 7.467 7.224 7.122 1.00 0.00 C ATOM 0 H LEU A 12 10.813 5.440 3.942 1.00 0.00 H new ATOM 0 HA LEU A 12 10.886 4.683 6.794 1.00 0.00 H new ATOM 0 HB2 LEU A 12 10.101 6.946 6.281 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.944 6.320 5.123 1.00 0.00 H new ATOM 0 HG LEU A 12 7.789 5.118 7.003 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.282 5.837 9.306 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.668 5.002 8.564 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.672 6.776 8.711 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.721 7.145 7.913 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.052 8.133 7.264 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.967 7.262 6.154 1.00 0.00 H new ATOM 193 N THR A 13 9.264 3.233 4.398 1.00 0.00 N ATOM 194 CA THR A 13 8.435 2.086 4.044 1.00 0.00 C ATOM 195 C THR A 13 8.884 0.830 4.790 1.00 0.00 C ATOM 196 O THR A 13 8.106 -0.109 4.965 1.00 0.00 O ATOM 197 CB THR A 13 8.486 1.842 2.533 1.00 0.00 C ATOM 198 OG1 THR A 13 8.029 2.998 1.820 1.00 0.00 O ATOM 199 CG2 THR A 13 7.625 0.654 2.158 1.00 0.00 C ATOM 0 H THR A 13 9.714 3.688 3.604 1.00 0.00 H new ATOM 0 HA THR A 13 7.409 2.309 4.337 1.00 0.00 H new ATOM 0 HB THR A 13 9.522 1.638 2.261 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.118 3.790 2.390 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.673 0.495 1.081 1.00 0.00 H new ATOM 0 HG22 THR A 13 7.988 -0.236 2.672 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.593 0.846 2.451 1.00 0.00 H new ATOM 207 N GLY A 14 10.139 0.818 5.227 1.00 0.00 N ATOM 208 CA GLY A 14 10.661 -0.329 5.948 1.00 0.00 C ATOM 209 C GLY A 14 9.886 -0.613 7.220 1.00 0.00 C ATOM 210 O GLY A 14 9.102 0.219 7.676 1.00 0.00 O ATOM 0 H GLY A 14 10.803 1.581 5.095 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.628 -1.206 5.302 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.708 -0.154 6.195 1.00 0.00 H new ATOM 214 N GLU A 15 10.103 -1.792 7.792 1.00 0.00 N ATOM 215 CA GLU A 15 9.417 -2.184 9.018 1.00 0.00 C ATOM 216 C GLU A 15 10.281 -1.904 10.247 1.00 0.00 C ATOM 217 O GLU A 15 10.078 -2.498 11.306 1.00 0.00 O ATOM 218 CB GLU A 15 9.050 -3.669 8.964 1.00 0.00 C ATOM 219 CG GLU A 15 7.556 -3.930 9.080 1.00 0.00 C ATOM 220 CD GLU A 15 6.862 -3.955 7.731 1.00 0.00 C ATOM 221 OE1 GLU A 15 6.879 -2.918 7.035 1.00 0.00 O ATOM 222 OE2 GLU A 15 6.303 -5.012 7.372 1.00 0.00 O ATOM 0 H GLU A 15 10.748 -2.493 7.427 1.00 0.00 H new ATOM 0 HA GLU A 15 8.506 -1.591 9.100 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.413 -4.091 8.027 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.566 -4.192 9.769 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.395 -4.883 9.585 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.103 -3.159 9.703 1.00 0.00 H new ATOM 229 N ILE A 16 11.243 -0.999 10.099 1.00 0.00 N ATOM 230 CA ILE A 16 12.135 -0.645 11.198 1.00 0.00 C ATOM 231 C ILE A 16 11.438 0.247 12.225 1.00 0.00 C ATOM 232 O ILE A 16 12.001 0.553 13.276 1.00 0.00 O ATOM 233 CB ILE A 16 13.400 0.076 10.691 1.00 0.00 C ATOM 234 CG1 ILE A 16 13.821 -0.472 9.324 1.00 0.00 C ATOM 235 CG2 ILE A 16 14.531 -0.070 11.698 1.00 0.00 C ATOM 236 CD1 ILE A 16 13.444 0.430 8.170 1.00 0.00 C ATOM 0 H ILE A 16 11.425 -0.498 9.230 1.00 0.00 H new ATOM 0 HA ILE A 16 12.421 -1.583 11.674 1.00 0.00 H new ATOM 0 HB ILE A 16 13.172 1.136 10.578 1.00 0.00 H new ATOM 0 HG12 ILE A 16 14.900 -0.623 9.319 1.00 0.00 H new ATOM 0 HG13 ILE A 16 13.361 -1.449 9.176 1.00 0.00 H new ATOM 0 HG21 ILE A 16 15.418 0.444 11.327 1.00 0.00 H new ATOM 0 HG22 ILE A 16 14.230 0.368 12.650 1.00 0.00 H new ATOM 0 HG23 ILE A 16 14.757 -1.127 11.840 1.00 0.00 H new ATOM 0 HD11 ILE A 16 13.773 -0.021 7.234 1.00 0.00 H new ATOM 0 HD12 ILE A 16 12.362 0.561 8.149 1.00 0.00 H new ATOM 0 HD13 ILE A 16 13.925 1.400 8.294 1.00 0.00 H new ATOM 248 N ASP A 17 10.213 0.662 11.917 1.00 0.00 N ATOM 249 CA ASP A 17 9.449 1.517 12.818 1.00 0.00 C ATOM 250 C ASP A 17 8.493 0.691 13.673 1.00 0.00 C ATOM 251 O ASP A 17 7.342 1.075 13.886 1.00 0.00 O ATOM 252 CB ASP A 17 8.666 2.563 12.019 1.00 0.00 C ATOM 253 CG ASP A 17 8.803 3.956 12.603 1.00 0.00 C ATOM 254 OD1 ASP A 17 9.878 4.264 13.160 1.00 0.00 O ATOM 255 OD2 ASP A 17 7.834 4.739 12.504 1.00 0.00 O ATOM 0 H ASP A 17 9.729 0.420 11.052 1.00 0.00 H new ATOM 0 HA ASP A 17 10.151 2.025 13.480 1.00 0.00 H new ATOM 0 HB2 ASP A 17 9.019 2.568 10.988 1.00 0.00 H new ATOM 0 HB3 ASP A 17 7.613 2.284 11.994 1.00 0.00 H new ATOM 260 N LEU A 18 8.977 -0.445 14.164 1.00 0.00 N ATOM 261 CA LEU A 18 8.169 -1.326 14.998 1.00 0.00 C ATOM 262 C LEU A 18 8.925 -1.722 16.265 1.00 0.00 C ATOM 263 O LEU A 18 9.520 -2.798 16.331 1.00 0.00 O ATOM 264 CB LEU A 18 7.765 -2.577 14.213 1.00 0.00 C ATOM 265 CG LEU A 18 6.348 -2.551 13.638 1.00 0.00 C ATOM 266 CD1 LEU A 18 6.234 -3.500 12.455 1.00 0.00 C ATOM 267 CD2 LEU A 18 5.332 -2.909 14.711 1.00 0.00 C ATOM 0 H LEU A 18 9.927 -0.777 13.998 1.00 0.00 H new ATOM 0 HA LEU A 18 7.269 -0.785 15.291 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.471 -2.717 13.394 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.860 -3.444 14.867 1.00 0.00 H new ATOM 0 HG LEU A 18 6.137 -1.541 13.288 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.219 -3.468 12.059 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.936 -3.199 11.678 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.465 -4.515 12.779 1.00 0.00 H new ATOM 0 HD21 LEU A 18 4.329 -2.886 14.285 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.541 -3.909 15.091 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.396 -2.190 15.527 1.00 0.00 H new ATOM 279 N PRO A 19 8.913 -0.852 17.289 1.00 0.00 N ATOM 280 CA PRO A 19 9.602 -1.112 18.555 1.00 0.00 C ATOM 281 C PRO A 19 8.834 -2.072 19.462 1.00 0.00 C ATOM 282 O PRO A 19 9.276 -2.377 20.570 1.00 0.00 O ATOM 283 CB PRO A 19 9.681 0.273 19.192 1.00 0.00 C ATOM 284 CG PRO A 19 8.479 0.989 18.680 1.00 0.00 C ATOM 285 CD PRO A 19 8.230 0.457 17.291 1.00 0.00 C ATOM 0 HA PRO A 19 10.569 -1.591 18.401 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.672 0.210 20.280 1.00 0.00 H new ATOM 0 HB3 PRO A 19 10.600 0.788 18.910 1.00 0.00 H new ATOM 0 HG2 PRO A 19 7.618 0.813 19.324 1.00 0.00 H new ATOM 0 HG3 PRO A 19 8.647 2.066 18.660 1.00 0.00 H new ATOM 0 HD2 PRO A 19 7.164 0.353 17.087 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.637 1.122 16.529 1.00 0.00 H new ATOM 293 N VAL A 20 7.685 -2.545 18.989 1.00 0.00 N ATOM 294 CA VAL A 20 6.865 -3.468 19.764 1.00 0.00 C ATOM 295 C VAL A 20 7.628 -4.748 20.081 1.00 0.00 C ATOM 296 O VAL A 20 7.644 -5.206 21.224 1.00 0.00 O ATOM 297 CB VAL A 20 5.566 -3.830 19.017 1.00 0.00 C ATOM 298 CG1 VAL A 20 4.629 -4.614 19.923 1.00 0.00 C ATOM 299 CG2 VAL A 20 4.886 -2.575 18.490 1.00 0.00 C ATOM 0 H VAL A 20 7.302 -2.305 18.075 1.00 0.00 H new ATOM 0 HA VAL A 20 6.611 -2.960 20.694 1.00 0.00 H new ATOM 0 HB VAL A 20 5.822 -4.461 18.166 1.00 0.00 H new ATOM 0 HG11 VAL A 20 3.718 -4.860 19.378 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.119 -5.533 20.245 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.378 -4.011 20.796 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.971 -2.850 17.966 1.00 0.00 H new ATOM 0 HG22 VAL A 20 4.643 -1.916 19.323 1.00 0.00 H new ATOM 0 HG23 VAL A 20 5.557 -2.059 17.803 1.00 0.00 H new ATOM 309 N LYS A 21 8.259 -5.323 19.063 1.00 0.00 N ATOM 310 CA LYS A 21 9.026 -6.552 19.233 1.00 0.00 C ATOM 311 C LYS A 21 10.407 -6.257 19.806 1.00 0.00 C ATOM 312 O LYS A 21 11.312 -5.834 19.086 1.00 0.00 O ATOM 313 CB LYS A 21 9.160 -7.284 17.897 1.00 0.00 C ATOM 314 CG LYS A 21 9.217 -8.796 18.034 1.00 0.00 C ATOM 315 CD LYS A 21 10.616 -9.271 18.388 1.00 0.00 C ATOM 316 CE LYS A 21 10.579 -10.548 19.212 1.00 0.00 C ATOM 317 NZ LYS A 21 10.119 -10.297 20.605 1.00 0.00 N ATOM 0 H LYS A 21 8.255 -4.958 18.111 1.00 0.00 H new ATOM 0 HA LYS A 21 8.490 -7.190 19.936 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.317 -7.017 17.260 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.063 -6.939 17.392 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.516 -9.119 18.804 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.900 -9.259 17.100 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.185 -9.443 17.474 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.136 -8.492 18.946 1.00 0.00 H new ATOM 0 HE2 LYS A 21 9.915 -11.269 18.735 1.00 0.00 H new ATOM 0 HE3 LYS A 21 11.573 -10.995 19.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 10.375 -11.106 21.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.574 -9.436 20.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.086 -10.173 20.613 1.00 0.00 H new ATOM 331 N ARG A 22 10.564 -6.482 21.107 1.00 0.00 N ATOM 332 CA ARG A 22 11.836 -6.240 21.777 1.00 0.00 C ATOM 333 C ARG A 22 12.071 -7.265 22.882 1.00 0.00 C ATOM 334 O ARG A 22 11.208 -8.096 23.166 1.00 0.00 O ATOM 335 CB ARG A 22 11.868 -4.827 22.361 1.00 0.00 C ATOM 336 CG ARG A 22 12.406 -3.783 21.396 1.00 0.00 C ATOM 337 CD ARG A 22 13.923 -3.838 21.306 1.00 0.00 C ATOM 338 NE ARG A 22 14.410 -3.377 20.007 1.00 0.00 N ATOM 339 CZ ARG A 22 15.627 -3.641 19.536 1.00 0.00 C ATOM 340 NH1 ARG A 22 16.482 -4.361 20.252 1.00 0.00 N ATOM 341 NH2 ARG A 22 15.990 -3.183 18.346 1.00 0.00 N ATOM 0 H ARG A 22 9.826 -6.832 21.718 1.00 0.00 H new ATOM 0 HA ARG A 22 12.632 -6.338 21.039 1.00 0.00 H new ATOM 0 HB2 ARG A 22 10.860 -4.545 22.664 1.00 0.00 H new ATOM 0 HB3 ARG A 22 12.482 -4.829 23.261 1.00 0.00 H new ATOM 0 HG2 ARG A 22 11.976 -3.943 20.407 1.00 0.00 H new ATOM 0 HG3 ARG A 22 12.095 -2.790 21.722 1.00 0.00 H new ATOM 0 HD2 ARG A 22 14.356 -3.223 22.095 1.00 0.00 H new ATOM 0 HD3 ARG A 22 14.260 -4.860 21.478 1.00 0.00 H new ATOM 0 HE ARG A 22 13.781 -2.821 19.428 1.00 0.00 H new ATOM 0 HH11 ARG A 22 16.208 -4.715 21.168 1.00 0.00 H new ATOM 0 HH12 ARG A 22 17.413 -4.560 19.886 1.00 0.00 H new ATOM 0 HH21 ARG A 22 15.337 -2.629 17.792 1.00 0.00 H new ATOM 0 HH22 ARG A 22 16.922 -3.385 17.985 1.00 0.00 H new ATOM 355 N ARG A 23 13.244 -7.201 23.502 1.00 0.00 N ATOM 356 CA ARG A 23 13.593 -8.123 24.576 1.00 0.00 C ATOM 357 C ARG A 23 13.443 -7.454 25.938 1.00 0.00 C ATOM 358 O ARG A 23 13.120 -8.107 26.931 1.00 0.00 O ATOM 359 CB ARG A 23 15.025 -8.630 24.398 1.00 0.00 C ATOM 360 CG ARG A 23 15.367 -9.815 25.286 1.00 0.00 C ATOM 361 CD ARG A 23 16.567 -10.581 24.755 1.00 0.00 C ATOM 362 NE ARG A 23 17.827 -10.054 25.277 1.00 0.00 N ATOM 363 CZ ARG A 23 18.989 -10.699 25.200 1.00 0.00 C ATOM 364 NH1 ARG A 23 19.056 -11.893 24.625 1.00 0.00 N ATOM 365 NH2 ARG A 23 20.087 -10.147 25.700 1.00 0.00 N ATOM 0 H ARG A 23 13.970 -6.520 23.279 1.00 0.00 H new ATOM 0 HA ARG A 23 12.908 -8.970 24.530 1.00 0.00 H new ATOM 0 HB2 ARG A 23 15.174 -8.913 23.356 1.00 0.00 H new ATOM 0 HB3 ARG A 23 15.718 -7.816 24.610 1.00 0.00 H new ATOM 0 HG2 ARG A 23 15.576 -9.465 26.297 1.00 0.00 H new ATOM 0 HG3 ARG A 23 14.508 -10.482 25.351 1.00 0.00 H new ATOM 0 HD2 ARG A 23 16.474 -11.633 25.025 1.00 0.00 H new ATOM 0 HD3 ARG A 23 16.576 -10.531 23.666 1.00 0.00 H new ATOM 0 HE ARG A 23 17.815 -9.138 25.727 1.00 0.00 H new ATOM 0 HH11 ARG A 23 18.214 -12.321 24.239 1.00 0.00 H new ATOM 0 HH12 ARG A 23 19.949 -12.383 24.569 1.00 0.00 H new ATOM 0 HH21 ARG A 23 20.040 -9.229 26.143 1.00 0.00 H new ATOM 0 HH22 ARG A 23 20.978 -10.640 25.642 1.00 0.00 H new ATOM 379 N ALA A 24 13.681 -6.147 25.980 1.00 0.00 N ATOM 380 CA ALA A 24 13.573 -5.389 27.220 1.00 0.00 C ATOM 381 C ALA A 24 12.580 -4.241 27.076 1.00 0.00 C ATOM 382 O ALA A 24 11.691 -4.079 27.910 1.00 0.00 O ATOM 383 CB ALA A 24 14.938 -4.859 27.634 1.00 0.00 C ATOM 0 H ALA A 24 13.950 -5.591 25.168 1.00 0.00 H new ATOM 0 HA ALA A 24 13.204 -6.059 27.996 1.00 0.00 H new ATOM 0 HB1 ALA A 24 14.843 -4.295 28.562 1.00 0.00 H new ATOM 0 HB2 ALA A 24 15.622 -5.694 27.786 1.00 0.00 H new ATOM 0 HB3 ALA A 24 15.328 -4.208 26.852 1.00 0.00 H new TER 389 ALA A 24