USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 206 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= -1.05 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 5.170 -8.509 18.394 1.00 0.00 N ATOM 2 CA MET A 1 4.399 -9.269 17.376 1.00 0.00 C ATOM 3 C MET A 1 4.155 -8.428 16.127 1.00 0.00 C ATOM 4 O MET A 1 4.117 -7.200 16.192 1.00 0.00 O ATOM 5 CB MET A 1 3.066 -9.696 17.993 1.00 0.00 C ATOM 6 CG MET A 1 2.611 -11.080 17.562 1.00 0.00 C ATOM 7 SD MET A 1 1.393 -11.029 16.233 1.00 0.00 S ATOM 8 CE MET A 1 0.072 -12.007 16.945 1.00 0.00 C ATOM 0 H1 MET A 1 5.321 -9.106 19.232 1.00 0.00 H new ATOM 0 H2 MET A 1 6.090 -8.231 17.997 1.00 0.00 H new ATOM 0 H3 MET A 1 4.639 -7.657 18.667 1.00 0.00 H new ATOM 0 HA MET A 1 4.972 -10.146 17.074 1.00 0.00 H new ATOM 0 HB2 MET A 1 3.154 -9.674 19.079 1.00 0.00 H new ATOM 0 HB3 MET A 1 2.300 -8.970 17.721 1.00 0.00 H new ATOM 0 HG2 MET A 1 3.476 -11.657 17.235 1.00 0.00 H new ATOM 0 HG3 MET A 1 2.186 -11.602 18.419 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.757 -12.068 16.240 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.438 -13.010 17.162 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.271 -11.539 17.868 1.00 0.00 H new ATOM 20 N ALA A 2 3.994 -9.099 14.991 1.00 0.00 N ATOM 21 CA ALA A 2 3.755 -8.413 13.727 1.00 0.00 C ATOM 22 C ALA A 2 2.747 -9.177 12.870 1.00 0.00 C ATOM 23 O ALA A 2 3.126 -10.012 12.048 1.00 0.00 O ATOM 24 CB ALA A 2 5.062 -8.231 12.970 1.00 0.00 C ATOM 0 H ALA A 2 4.025 -10.116 14.920 1.00 0.00 H new ATOM 0 HA ALA A 2 3.336 -7.431 13.948 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.869 -7.717 12.028 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.751 -7.638 13.571 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.504 -9.207 12.767 1.00 0.00 H new ATOM 30 N PRO A 3 1.445 -8.898 13.051 1.00 0.00 N ATOM 31 CA PRO A 3 0.383 -9.563 12.289 1.00 0.00 C ATOM 32 C PRO A 3 0.373 -9.147 10.822 1.00 0.00 C ATOM 33 O PRO A 3 0.820 -8.051 10.473 1.00 0.00 O ATOM 34 CB PRO A 3 -0.899 -9.098 12.984 1.00 0.00 C ATOM 35 CG PRO A 3 -0.539 -7.797 13.613 1.00 0.00 C ATOM 36 CD PRO A 3 0.907 -7.915 14.010 1.00 0.00 C ATOM 0 HA PRO A 3 0.509 -10.646 12.277 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -1.715 -8.981 12.271 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -1.229 -9.821 13.730 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.686 -6.972 12.916 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -1.167 -7.596 14.481 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.423 -6.958 13.937 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.015 -8.257 15.039 1.00 0.00 H new ATOM 44 N ARG A 4 -0.134 -10.029 9.964 1.00 0.00 N ATOM 45 CA ARG A 4 -0.194 -9.748 8.534 1.00 0.00 C ATOM 46 C ARG A 4 -1.314 -8.788 8.179 1.00 0.00 C ATOM 47 O ARG A 4 -1.530 -8.456 7.015 1.00 0.00 O ATOM 48 CB ARG A 4 -0.351 -11.037 7.746 1.00 0.00 C ATOM 49 CG ARG A 4 -1.412 -11.966 8.310 1.00 0.00 C ATOM 50 CD ARG A 4 -0.802 -13.245 8.862 1.00 0.00 C ATOM 51 NE ARG A 4 -0.848 -14.337 7.893 1.00 0.00 N ATOM 52 CZ ARG A 4 -0.246 -15.511 8.070 1.00 0.00 C ATOM 53 NH1 ARG A 4 0.449 -15.748 9.176 1.00 0.00 N ATOM 54 NH2 ARG A 4 -0.338 -16.451 7.139 1.00 0.00 N ATOM 0 H ARG A 4 -0.507 -10.939 10.233 1.00 0.00 H new ATOM 0 HA ARG A 4 0.747 -9.268 8.266 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -0.603 -10.794 6.714 1.00 0.00 H new ATOM 0 HB3 ARG A 4 0.605 -11.560 7.726 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -1.962 -11.454 9.100 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -2.132 -12.213 7.530 1.00 0.00 H new ATOM 0 HD2 ARG A 4 0.233 -13.058 9.149 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -1.335 -13.540 9.766 1.00 0.00 H new ATOM 0 HE ARG A 4 -1.372 -14.191 7.030 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.524 -15.029 9.895 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.908 -16.649 9.306 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -0.870 -16.275 6.287 1.00 0.00 H new ATOM 0 HH22 ARG A 4 0.123 -17.350 7.275 1.00 0.00 H new ATOM 68 N GLY A 5 -2.012 -8.332 9.215 1.00 0.00 N ATOM 69 CA GLY A 5 -3.099 -7.395 9.042 1.00 0.00 C ATOM 70 C GLY A 5 -2.590 -5.988 8.830 1.00 0.00 C ATOM 71 O GLY A 5 -3.005 -5.298 7.899 1.00 0.00 O ATOM 0 H GLY A 5 -1.838 -8.602 10.183 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.707 -7.695 8.189 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -3.746 -7.421 9.919 1.00 0.00 H new ATOM 75 N PHE A 6 -1.671 -5.575 9.692 1.00 0.00 N ATOM 76 CA PHE A 6 -1.075 -4.251 9.601 1.00 0.00 C ATOM 77 C PHE A 6 0.100 -4.274 8.630 1.00 0.00 C ATOM 78 O PHE A 6 0.383 -3.282 7.957 1.00 0.00 O ATOM 79 CB PHE A 6 -0.609 -3.780 10.979 1.00 0.00 C ATOM 80 CG PHE A 6 -0.222 -2.329 11.019 1.00 0.00 C ATOM 81 CD1 PHE A 6 0.942 -1.892 10.408 1.00 0.00 C ATOM 82 CD2 PHE A 6 -1.023 -1.403 11.668 1.00 0.00 C ATOM 83 CE1 PHE A 6 1.302 -0.558 10.442 1.00 0.00 C ATOM 84 CE2 PHE A 6 -0.668 -0.067 11.707 1.00 0.00 C ATOM 85 CZ PHE A 6 0.495 0.356 11.092 1.00 0.00 C ATOM 0 H PHE A 6 -1.321 -6.141 10.465 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.827 -3.554 9.232 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.406 -3.955 11.702 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.243 -4.384 11.291 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.576 -2.603 9.899 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -1.934 -1.728 12.148 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.212 -0.231 9.962 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.299 0.645 12.218 1.00 0.00 H new ATOM 0 HZ PHE A 6 0.773 1.399 11.119 1.00 0.00 H new ATOM 95 N SER A 7 0.777 -5.418 8.561 1.00 0.00 N ATOM 96 CA SER A 7 1.917 -5.576 7.667 1.00 0.00 C ATOM 97 C SER A 7 1.471 -5.526 6.209 1.00 0.00 C ATOM 98 O SER A 7 2.131 -4.914 5.368 1.00 0.00 O ATOM 99 CB SER A 7 2.634 -6.897 7.948 1.00 0.00 C ATOM 100 OG SER A 7 3.743 -7.072 7.083 1.00 0.00 O ATOM 0 H SER A 7 0.555 -6.246 9.113 1.00 0.00 H new ATOM 0 HA SER A 7 2.607 -4.752 7.848 1.00 0.00 H new ATOM 0 HB2 SER A 7 2.971 -6.918 8.984 1.00 0.00 H new ATOM 0 HB3 SER A 7 1.937 -7.726 7.823 1.00 0.00 H new ATOM 0 HG SER A 7 4.184 -7.923 7.285 1.00 0.00 H new ATOM 106 N CYS A 8 0.345 -6.170 5.914 1.00 0.00 N ATOM 107 CA CYS A 8 -0.187 -6.194 4.557 1.00 0.00 C ATOM 108 C CYS A 8 -0.952 -4.911 4.249 1.00 0.00 C ATOM 109 O CYS A 8 -0.933 -4.422 3.120 1.00 0.00 O ATOM 110 CB CYS A 8 -1.103 -7.404 4.365 1.00 0.00 C ATOM 111 SG CYS A 8 -0.255 -8.998 4.474 1.00 0.00 S ATOM 0 H CYS A 8 -0.215 -6.681 6.596 1.00 0.00 H new ATOM 0 HA CYS A 8 0.654 -6.270 3.867 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.891 -7.372 5.117 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.588 -7.328 3.392 1.00 0.00 H new ATOM 0 HG CYS A 8 -1.113 -9.959 4.301 1.00 0.00 H new ATOM 117 N LEU A 9 -1.624 -4.371 5.261 1.00 0.00 N ATOM 118 CA LEU A 9 -2.396 -3.144 5.099 1.00 0.00 C ATOM 119 C LEU A 9 -1.510 -1.998 4.619 1.00 0.00 C ATOM 120 O LEU A 9 -1.811 -1.343 3.621 1.00 0.00 O ATOM 121 CB LEU A 9 -3.072 -2.763 6.418 1.00 0.00 C ATOM 122 CG LEU A 9 -3.865 -1.456 6.386 1.00 0.00 C ATOM 123 CD1 LEU A 9 -5.074 -1.587 5.474 1.00 0.00 C ATOM 124 CD2 LEU A 9 -4.294 -1.060 7.791 1.00 0.00 C ATOM 0 H LEU A 9 -1.649 -4.764 6.202 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.161 -3.326 4.345 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.743 -3.570 6.711 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -2.308 -2.688 7.192 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.221 -0.671 5.989 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.626 -0.647 5.464 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.743 -1.824 4.463 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.721 -2.384 5.840 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.857 -0.128 7.750 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.921 -1.845 8.215 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.411 -0.924 8.416 1.00 0.00 H new ATOM 136 N LEU A 10 -0.417 -1.762 5.337 1.00 0.00 N ATOM 137 CA LEU A 10 0.513 -0.694 4.984 1.00 0.00 C ATOM 138 C LEU A 10 1.074 -0.900 3.580 1.00 0.00 C ATOM 139 O LEU A 10 1.391 0.062 2.880 1.00 0.00 O ATOM 140 CB LEU A 10 1.657 -0.628 5.998 1.00 0.00 C ATOM 141 CG LEU A 10 2.612 -1.823 5.976 1.00 0.00 C ATOM 142 CD1 LEU A 10 3.770 -1.563 5.026 1.00 0.00 C ATOM 143 CD2 LEU A 10 3.127 -2.119 7.377 1.00 0.00 C ATOM 0 H LEU A 10 -0.153 -2.295 6.166 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.034 0.249 5.002 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.232 0.280 5.816 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.231 -0.541 6.998 1.00 0.00 H new ATOM 0 HG LEU A 10 2.064 -2.695 5.619 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.439 -2.424 5.023 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.385 -1.400 4.019 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.318 -0.679 5.353 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.805 -2.972 7.343 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.658 -1.248 7.761 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.287 -2.349 8.032 1.00 0.00 H new ATOM 155 N LEU A 11 1.194 -2.161 3.175 1.00 0.00 N ATOM 156 CA LEU A 11 1.717 -2.492 1.855 1.00 0.00 C ATOM 157 C LEU A 11 0.683 -2.206 0.771 1.00 0.00 C ATOM 158 O LEU A 11 1.031 -1.869 -0.360 1.00 0.00 O ATOM 159 CB LEU A 11 2.133 -3.963 1.803 1.00 0.00 C ATOM 160 CG LEU A 11 3.450 -4.290 2.508 1.00 0.00 C ATOM 161 CD1 LEU A 11 3.796 -5.761 2.338 1.00 0.00 C ATOM 162 CD2 LEU A 11 4.572 -3.412 1.973 1.00 0.00 C ATOM 0 H LEU A 11 0.936 -2.969 3.742 1.00 0.00 H new ATOM 0 HA LEU A 11 2.591 -1.867 1.671 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.341 -4.564 2.249 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.213 -4.265 0.759 1.00 0.00 H new ATOM 0 HG LEU A 11 3.331 -4.087 3.572 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.736 -5.975 2.846 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.003 -6.373 2.768 1.00 0.00 H new ATOM 0 HD13 LEU A 11 3.897 -5.991 1.277 1.00 0.00 H new ATOM 0 HD21 LEU A 11 5.502 -3.658 2.485 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.690 -3.585 0.903 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.328 -2.364 2.147 1.00 0.00 H new ATOM 174 N LEU A 12 -0.591 -2.344 1.124 1.00 0.00 N ATOM 175 CA LEU A 12 -1.677 -2.101 0.181 1.00 0.00 C ATOM 176 C LEU A 12 -1.642 -0.665 -0.333 1.00 0.00 C ATOM 177 O LEU A 12 -1.653 -0.426 -1.540 1.00 0.00 O ATOM 178 CB LEU A 12 -3.028 -2.389 0.840 1.00 0.00 C ATOM 179 CG LEU A 12 -4.042 -3.109 -0.050 1.00 0.00 C ATOM 180 CD1 LEU A 12 -3.932 -4.615 0.126 1.00 0.00 C ATOM 181 CD2 LEU A 12 -5.454 -2.636 0.260 1.00 0.00 C ATOM 0 H LEU A 12 -0.897 -2.623 2.056 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.545 -2.773 -0.667 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.859 -2.991 1.733 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -3.463 -1.445 1.170 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.820 -2.868 -1.090 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.661 -5.110 -0.515 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.928 -4.941 -0.147 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.128 -4.875 1.166 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -6.162 -3.159 -0.383 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.687 -2.846 1.304 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -5.526 -1.563 0.081 1.00 0.00 H new ATOM 193 N THR A 13 -1.600 0.289 0.592 1.00 0.00 N ATOM 194 CA THR A 13 -1.564 1.702 0.233 1.00 0.00 C ATOM 195 C THR A 13 -0.355 2.012 -0.645 1.00 0.00 C ATOM 196 O THR A 13 -0.393 2.926 -1.470 1.00 0.00 O ATOM 197 CB THR A 13 -1.529 2.570 1.492 1.00 0.00 C ATOM 198 OG1 THR A 13 -1.392 3.955 1.150 1.00 0.00 O ATOM 199 CG2 THR A 13 -0.377 2.162 2.385 1.00 0.00 C ATOM 0 H THR A 13 -1.590 0.109 1.596 1.00 0.00 H new ATOM 0 HA THR A 13 -2.468 1.929 -0.332 1.00 0.00 H new ATOM 0 HB THR A 13 -2.469 2.424 2.024 1.00 0.00 H new ATOM 0 HG1 THR A 13 -1.373 4.494 1.968 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.367 2.790 3.276 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.495 1.119 2.678 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.562 2.283 1.845 1.00 0.00 H new ATOM 207 N SER A 14 0.716 1.247 -0.464 1.00 0.00 N ATOM 208 CA SER A 14 1.935 1.441 -1.241 1.00 0.00 C ATOM 209 C SER A 14 1.836 0.743 -2.594 1.00 0.00 C ATOM 210 O SER A 14 2.217 1.302 -3.622 1.00 0.00 O ATOM 211 CB SER A 14 3.146 0.915 -0.469 1.00 0.00 C ATOM 212 OG SER A 14 4.274 0.786 -1.317 1.00 0.00 O ATOM 0 H SER A 14 0.765 0.487 0.214 1.00 0.00 H new ATOM 0 HA SER A 14 2.060 2.510 -1.413 1.00 0.00 H new ATOM 0 HB2 SER A 14 3.380 1.592 0.352 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.907 -0.052 -0.026 1.00 0.00 H new ATOM 0 HG SER A 14 5.035 0.450 -0.800 1.00 0.00 H new ATOM 218 N GLU A 15 1.322 -0.483 -2.585 1.00 0.00 N ATOM 219 CA GLU A 15 1.173 -1.258 -3.812 1.00 0.00 C ATOM 220 C GLU A 15 0.172 -0.599 -4.755 1.00 0.00 C ATOM 221 O GLU A 15 0.373 -0.570 -5.968 1.00 0.00 O ATOM 222 CB GLU A 15 0.724 -2.683 -3.486 1.00 0.00 C ATOM 223 CG GLU A 15 1.737 -3.470 -2.670 1.00 0.00 C ATOM 224 CD GLU A 15 2.474 -4.505 -3.498 1.00 0.00 C ATOM 225 OE1 GLU A 15 1.847 -5.514 -3.883 1.00 0.00 O ATOM 226 OE2 GLU A 15 3.679 -4.307 -3.760 1.00 0.00 O ATOM 0 H GLU A 15 1.002 -0.961 -1.743 1.00 0.00 H new ATOM 0 HA GLU A 15 2.142 -1.294 -4.310 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.218 -2.642 -2.938 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.528 -3.215 -4.417 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.458 -2.781 -2.230 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.227 -3.966 -1.845 1.00 0.00 H new ATOM 233 N ILE A 16 -0.908 -0.073 -4.187 1.00 0.00 N ATOM 234 CA ILE A 16 -1.943 0.586 -4.975 1.00 0.00 C ATOM 235 C ILE A 16 -1.456 1.925 -5.526 1.00 0.00 C ATOM 236 O ILE A 16 -2.022 2.455 -6.482 1.00 0.00 O ATOM 237 CB ILE A 16 -3.221 0.817 -4.145 1.00 0.00 C ATOM 238 CG1 ILE A 16 -3.672 -0.488 -3.488 1.00 0.00 C ATOM 239 CG2 ILE A 16 -4.330 1.385 -5.020 1.00 0.00 C ATOM 240 CD1 ILE A 16 -4.357 -0.287 -2.153 1.00 0.00 C ATOM 0 H ILE A 16 -1.089 -0.090 -3.183 1.00 0.00 H new ATOM 0 HA ILE A 16 -2.174 -0.079 -5.807 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.998 1.540 -3.361 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.353 -1.008 -4.162 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -2.805 -1.134 -3.349 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -5.225 1.542 -4.417 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -4.007 2.336 -5.445 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -4.553 0.685 -5.825 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -4.650 -1.254 -1.745 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -3.672 0.205 -1.463 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.243 0.333 -2.288 1.00 0.00 H new ATOM 252 N ASP A 17 -0.405 2.470 -4.917 1.00 0.00 N ATOM 253 CA ASP A 17 0.151 3.746 -5.349 1.00 0.00 C ATOM 254 C ASP A 17 1.356 3.539 -6.257 1.00 0.00 C ATOM 255 O ASP A 17 2.244 4.388 -6.338 1.00 0.00 O ATOM 256 CB ASP A 17 0.550 4.575 -4.135 1.00 0.00 C ATOM 257 CG ASP A 17 0.276 6.054 -4.325 1.00 0.00 C ATOM 258 OD1 ASP A 17 -0.909 6.449 -4.286 1.00 0.00 O ATOM 259 OD2 ASP A 17 1.245 6.819 -4.512 1.00 0.00 O ATOM 0 H ASP A 17 0.077 2.047 -4.124 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.614 4.278 -5.915 1.00 0.00 H new ATOM 0 HB2 ASP A 17 0.006 4.218 -3.261 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.611 4.429 -3.932 1.00 0.00 H new ATOM 264 N LEU A 18 1.376 2.402 -6.936 1.00 0.00 N ATOM 265 CA LEU A 18 2.467 2.068 -7.845 1.00 0.00 C ATOM 266 C LEU A 18 2.267 2.715 -9.216 1.00 0.00 C ATOM 267 O LEU A 18 3.177 3.353 -9.745 1.00 0.00 O ATOM 268 CB LEU A 18 2.588 0.550 -7.995 1.00 0.00 C ATOM 269 CG LEU A 18 4.009 0.033 -8.222 1.00 0.00 C ATOM 270 CD1 LEU A 18 4.940 0.530 -7.126 1.00 0.00 C ATOM 271 CD2 LEU A 18 4.019 -1.486 -8.284 1.00 0.00 C ATOM 0 H LEU A 18 0.647 1.691 -6.876 1.00 0.00 H new ATOM 0 HA LEU A 18 3.389 2.460 -7.416 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.185 0.078 -7.099 1.00 0.00 H new ATOM 0 HB3 LEU A 18 1.964 0.232 -8.830 1.00 0.00 H new ATOM 0 HG LEU A 18 4.367 0.418 -9.177 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.947 0.152 -7.304 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.956 1.620 -7.129 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.585 0.175 -6.158 1.00 0.00 H new ATOM 0 HD21 LEU A 18 5.038 -1.837 -8.446 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.641 -1.891 -7.345 1.00 0.00 H new ATOM 0 HD23 LEU A 18 3.385 -1.821 -9.105 1.00 0.00 H new ATOM 283 N PRO A 19 1.072 2.560 -9.818 1.00 0.00 N ATOM 284 CA PRO A 19 0.775 3.132 -11.131 1.00 0.00 C ATOM 285 C PRO A 19 0.430 4.615 -11.057 1.00 0.00 C ATOM 286 O PRO A 19 0.983 5.430 -11.795 1.00 0.00 O ATOM 287 CB PRO A 19 -0.434 2.326 -11.596 1.00 0.00 C ATOM 288 CG PRO A 19 -1.132 1.912 -10.345 1.00 0.00 C ATOM 289 CD PRO A 19 -0.078 1.812 -9.270 1.00 0.00 C ATOM 0 HA PRO A 19 1.631 3.076 -11.804 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.086 2.925 -12.231 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.128 1.459 -12.182 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -1.896 2.639 -10.070 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.636 0.955 -10.482 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.424 2.245 -8.332 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.184 0.774 -9.064 1.00 0.00 H new ATOM 297 N VAL A 20 -0.489 4.952 -10.163 1.00 0.00 N ATOM 298 CA VAL A 20 -0.916 6.337 -9.989 1.00 0.00 C ATOM 299 C VAL A 20 -0.121 7.030 -8.885 1.00 0.00 C ATOM 300 O VAL A 20 -0.639 7.900 -8.186 1.00 0.00 O ATOM 301 CB VAL A 20 -2.416 6.422 -9.649 1.00 0.00 C ATOM 302 CG1 VAL A 20 -2.906 7.861 -9.733 1.00 0.00 C ATOM 303 CG2 VAL A 20 -3.226 5.520 -10.570 1.00 0.00 C ATOM 0 H VAL A 20 -0.955 4.287 -9.546 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.731 6.842 -10.937 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.555 6.076 -8.625 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.968 7.899 -9.489 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.349 8.477 -9.026 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.752 8.239 -10.744 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.283 5.594 -10.314 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.080 5.831 -11.604 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.895 4.488 -10.452 1.00 0.00 H new ATOM 313 N LYS A 21 1.141 6.641 -8.735 1.00 0.00 N ATOM 314 CA LYS A 21 2.005 7.228 -7.718 1.00 0.00 C ATOM 315 C LYS A 21 2.207 8.718 -7.970 1.00 0.00 C ATOM 316 O LYS A 21 2.334 9.504 -7.032 1.00 0.00 O ATOM 317 CB LYS A 21 3.360 6.515 -7.699 1.00 0.00 C ATOM 318 CG LYS A 21 4.020 6.501 -6.329 1.00 0.00 C ATOM 319 CD LYS A 21 5.040 7.620 -6.191 1.00 0.00 C ATOM 320 CE LYS A 21 5.458 7.819 -4.743 1.00 0.00 C ATOM 321 NZ LYS A 21 6.600 6.940 -4.369 1.00 0.00 N ATOM 0 H LYS A 21 1.588 5.922 -9.305 1.00 0.00 H new ATOM 0 HA LYS A 21 1.521 7.104 -6.749 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.226 5.488 -8.039 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.028 7.002 -8.410 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.258 6.604 -5.556 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.509 5.540 -6.169 1.00 0.00 H new ATOM 0 HD2 LYS A 21 5.917 7.390 -6.796 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.619 8.547 -6.580 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.735 8.861 -4.585 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.611 7.612 -4.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.855 7.106 -3.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.328 5.944 -4.495 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.417 7.155 -4.976 1.00 0.00 H new ATOM 335 N ARG A 22 2.237 9.100 -9.243 1.00 0.00 N ATOM 336 CA ARG A 22 2.425 10.496 -9.619 1.00 0.00 C ATOM 337 C ARG A 22 1.081 11.186 -9.839 1.00 0.00 C ATOM 338 O ARG A 22 0.891 11.899 -10.826 1.00 0.00 O ATOM 339 CB ARG A 22 3.277 10.595 -10.886 1.00 0.00 C ATOM 340 CG ARG A 22 4.496 9.687 -10.874 1.00 0.00 C ATOM 341 CD ARG A 22 5.428 10.016 -9.718 1.00 0.00 C ATOM 342 NE ARG A 22 6.457 10.980 -10.100 1.00 0.00 N ATOM 343 CZ ARG A 22 6.304 12.302 -10.029 1.00 0.00 C ATOM 344 NH1 ARG A 22 5.166 12.827 -9.591 1.00 0.00 N ATOM 345 NH2 ARG A 22 7.295 13.102 -10.399 1.00 0.00 N ATOM 0 H ARG A 22 2.133 8.462 -10.032 1.00 0.00 H new ATOM 0 HA ARG A 22 2.942 11.000 -8.803 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.659 10.348 -11.749 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.604 11.627 -11.013 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.176 8.648 -10.799 1.00 0.00 H new ATOM 0 HG3 ARG A 22 5.035 9.788 -11.816 1.00 0.00 H new ATOM 0 HD2 ARG A 22 4.847 10.416 -8.887 1.00 0.00 H new ATOM 0 HD3 ARG A 22 5.903 9.101 -9.364 1.00 0.00 H new ATOM 0 HE ARG A 22 7.348 10.619 -10.442 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.400 12.217 -9.305 1.00 0.00 H new ATOM 0 HH12 ARG A 22 5.058 13.840 -9.540 1.00 0.00 H new ATOM 0 HH21 ARG A 22 8.172 12.705 -10.737 1.00 0.00 H new ATOM 0 HH22 ARG A 22 7.180 14.114 -10.346 1.00 0.00 H new ATOM 359 N ARG A 23 0.152 10.972 -8.913 1.00 0.00 N ATOM 360 CA ARG A 23 -1.172 11.575 -9.006 1.00 0.00 C ATOM 361 C ARG A 23 -1.962 11.357 -7.720 1.00 0.00 C ATOM 362 O ARG A 23 -1.649 10.465 -6.930 1.00 0.00 O ATOM 363 CB ARG A 23 -1.936 10.993 -10.199 1.00 0.00 C ATOM 364 CG ARG A 23 -2.438 12.048 -11.172 1.00 0.00 C ATOM 365 CD ARG A 23 -3.743 11.624 -11.827 1.00 0.00 C ATOM 366 NE ARG A 23 -4.407 12.741 -12.495 1.00 0.00 N ATOM 367 CZ ARG A 23 -4.975 13.758 -11.849 1.00 0.00 C ATOM 368 NH1 ARG A 23 -4.962 13.802 -10.523 1.00 0.00 N ATOM 369 NH2 ARG A 23 -5.558 14.734 -12.534 1.00 0.00 N ATOM 0 H ARG A 23 0.292 10.386 -8.090 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.047 12.648 -9.153 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.287 10.298 -10.732 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.785 10.417 -9.830 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.583 12.991 -10.645 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -1.685 12.225 -11.940 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.545 10.834 -12.551 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -4.409 11.205 -11.072 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.437 12.742 -13.515 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.515 13.054 -9.992 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.399 14.584 -10.034 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -5.571 14.704 -13.553 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -5.993 15.514 -12.041 1.00 0.00 H new ATOM 383 N ALA A 24 -2.989 12.176 -7.516 1.00 0.00 N ATOM 384 CA ALA A 24 -3.824 12.073 -6.326 1.00 0.00 C ATOM 385 C ALA A 24 -3.002 12.275 -5.058 1.00 0.00 C ATOM 386 O ALA A 24 -3.372 13.069 -4.197 1.00 0.00 O ATOM 387 CB ALA A 24 -4.528 10.724 -6.291 1.00 0.00 C ATOM 0 H ALA A 24 -3.262 12.918 -8.160 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.574 12.862 -6.370 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -5.148 10.660 -5.397 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.155 10.618 -7.176 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.785 9.926 -6.275 1.00 0.00 H new TER 393 ALA A 24