USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=3 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 50:sc= 0.976 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.668 5.336 -12.399 1.00 0.00 N ATOM 2 CA MET A 1 11.459 6.132 -12.063 1.00 0.00 C ATOM 3 C MET A 1 11.294 6.270 -10.553 1.00 0.00 C ATOM 4 O MET A 1 10.214 6.033 -10.011 1.00 0.00 O ATOM 5 CB MET A 1 10.237 5.440 -12.670 1.00 0.00 C ATOM 6 CG MET A 1 10.084 5.678 -14.164 1.00 0.00 C ATOM 7 SD MET A 1 9.493 4.218 -15.042 1.00 0.00 S ATOM 8 CE MET A 1 11.036 3.548 -15.661 1.00 0.00 C ATOM 0 H1 MET A 1 12.756 5.258 -13.432 1.00 0.00 H new ATOM 0 H2 MET A 1 13.512 5.807 -12.014 1.00 0.00 H new ATOM 0 H3 MET A 1 12.584 4.385 -11.986 1.00 0.00 H new ATOM 0 HA MET A 1 11.563 7.136 -12.474 1.00 0.00 H new ATOM 0 HB2 MET A 1 10.308 4.368 -12.486 1.00 0.00 H new ATOM 0 HB3 MET A 1 9.340 5.792 -12.160 1.00 0.00 H new ATOM 0 HG2 MET A 1 9.389 6.502 -14.328 1.00 0.00 H new ATOM 0 HG3 MET A 1 11.044 5.983 -14.580 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.836 2.639 -16.228 1.00 0.00 H new ATOM 0 HE2 MET A 1 11.517 4.281 -16.308 1.00 0.00 H new ATOM 0 HE3 MET A 1 11.694 3.316 -14.824 1.00 0.00 H new ATOM 20 N ALA A 2 12.373 6.656 -9.878 1.00 0.00 N ATOM 21 CA ALA A 2 12.348 6.826 -8.430 1.00 0.00 C ATOM 22 C ALA A 2 12.935 8.176 -8.026 1.00 0.00 C ATOM 23 O ALA A 2 14.138 8.296 -7.798 1.00 0.00 O ATOM 24 CB ALA A 2 13.111 5.695 -7.756 1.00 0.00 C ATOM 0 H ALA A 2 13.275 6.857 -10.311 1.00 0.00 H new ATOM 0 HA ALA A 2 11.309 6.798 -8.102 1.00 0.00 H new ATOM 0 HB1 ALA A 2 13.086 5.833 -6.675 1.00 0.00 H new ATOM 0 HB2 ALA A 2 12.649 4.741 -8.011 1.00 0.00 H new ATOM 0 HB3 ALA A 2 14.146 5.700 -8.098 1.00 0.00 H new ATOM 30 N PRO A 3 12.087 9.216 -7.934 1.00 0.00 N ATOM 31 CA PRO A 3 12.530 10.562 -7.555 1.00 0.00 C ATOM 32 C PRO A 3 12.918 10.652 -6.084 1.00 0.00 C ATOM 33 O PRO A 3 13.060 9.633 -5.406 1.00 0.00 O ATOM 34 CB PRO A 3 11.303 11.431 -7.839 1.00 0.00 C ATOM 35 CG PRO A 3 10.146 10.503 -7.713 1.00 0.00 C ATOM 36 CD PRO A 3 10.635 9.163 -8.190 1.00 0.00 C ATOM 0 HA PRO A 3 13.422 10.867 -8.102 1.00 0.00 H new ATOM 0 HB2 PRO A 3 11.229 12.255 -7.130 1.00 0.00 H new ATOM 0 HB3 PRO A 3 11.351 11.871 -8.835 1.00 0.00 H new ATOM 0 HG2 PRO A 3 9.801 10.447 -6.680 1.00 0.00 H new ATOM 0 HG3 PRO A 3 9.303 10.847 -8.313 1.00 0.00 H new ATOM 0 HD2 PRO A 3 10.161 8.346 -7.646 1.00 0.00 H new ATOM 0 HD3 PRO A 3 10.419 9.010 -9.247 1.00 0.00 H new ATOM 44 N ARG A 4 13.087 11.875 -5.594 1.00 0.00 N ATOM 45 CA ARG A 4 13.459 12.096 -4.200 1.00 0.00 C ATOM 46 C ARG A 4 12.390 11.560 -3.256 1.00 0.00 C ATOM 47 O ARG A 4 12.650 11.319 -2.077 1.00 0.00 O ATOM 48 CB ARG A 4 13.691 13.584 -3.939 1.00 0.00 C ATOM 49 CG ARG A 4 12.443 14.434 -4.112 1.00 0.00 C ATOM 50 CD ARG A 4 12.759 15.918 -4.013 1.00 0.00 C ATOM 51 NE ARG A 4 11.732 16.739 -4.649 1.00 0.00 N ATOM 52 CZ ARG A 4 10.512 16.919 -4.148 1.00 0.00 C ATOM 53 NH1 ARG A 4 10.163 16.338 -3.006 1.00 0.00 N ATOM 54 NH2 ARG A 4 9.638 17.682 -4.790 1.00 0.00 N ATOM 0 H ARG A 4 12.973 12.729 -6.140 1.00 0.00 H new ATOM 0 HA ARG A 4 14.386 11.554 -4.010 1.00 0.00 H new ATOM 0 HB2 ARG A 4 14.070 13.712 -2.925 1.00 0.00 H new ATOM 0 HB3 ARG A 4 14.464 13.947 -4.616 1.00 0.00 H new ATOM 0 HG2 ARG A 4 11.989 14.222 -5.080 1.00 0.00 H new ATOM 0 HG3 ARG A 4 11.711 14.166 -3.351 1.00 0.00 H new ATOM 0 HD2 ARG A 4 12.851 16.200 -2.964 1.00 0.00 H new ATOM 0 HD3 ARG A 4 13.723 16.116 -4.482 1.00 0.00 H new ATOM 0 HE ARG A 4 11.963 17.201 -5.528 1.00 0.00 H new ATOM 0 HH11 ARG A 4 10.831 15.750 -2.508 1.00 0.00 H new ATOM 0 HH12 ARG A 4 9.227 16.480 -2.627 1.00 0.00 H new ATOM 0 HH21 ARG A 4 9.901 18.131 -5.668 1.00 0.00 H new ATOM 0 HH22 ARG A 4 8.703 17.820 -4.406 1.00 0.00 H new ATOM 68 N GLY A 5 11.190 11.376 -3.785 1.00 0.00 N ATOM 69 CA GLY A 5 10.095 10.871 -2.987 1.00 0.00 C ATOM 70 C GLY A 5 10.149 9.366 -2.820 1.00 0.00 C ATOM 71 O GLY A 5 9.845 8.841 -1.749 1.00 0.00 O ATOM 0 H GLY A 5 10.955 11.569 -4.759 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.116 11.344 -2.005 1.00 0.00 H new ATOM 0 HA3 GLY A 5 9.150 11.148 -3.454 1.00 0.00 H new ATOM 75 N PHE A 6 10.539 8.671 -3.883 1.00 0.00 N ATOM 76 CA PHE A 6 10.634 7.216 -3.854 1.00 0.00 C ATOM 77 C PHE A 6 11.598 6.751 -2.769 1.00 0.00 C ATOM 78 O PHE A 6 11.500 5.626 -2.277 1.00 0.00 O ATOM 79 CB PHE A 6 11.084 6.688 -5.216 1.00 0.00 C ATOM 80 CG PHE A 6 10.430 5.394 -5.604 1.00 0.00 C ATOM 81 CD1 PHE A 6 9.062 5.329 -5.812 1.00 0.00 C ATOM 82 CD2 PHE A 6 11.182 4.240 -5.759 1.00 0.00 C ATOM 83 CE1 PHE A 6 8.455 4.139 -6.168 1.00 0.00 C ATOM 84 CE2 PHE A 6 10.582 3.047 -6.115 1.00 0.00 C ATOM 85 CZ PHE A 6 9.217 2.997 -6.320 1.00 0.00 C ATOM 0 H PHE A 6 10.795 9.092 -4.776 1.00 0.00 H new ATOM 0 HA PHE A 6 9.645 6.818 -3.626 1.00 0.00 H new ATOM 0 HB2 PHE A 6 10.867 7.438 -5.977 1.00 0.00 H new ATOM 0 HB3 PHE A 6 12.165 6.550 -5.204 1.00 0.00 H new ATOM 0 HD1 PHE A 6 8.462 6.219 -5.695 1.00 0.00 H new ATOM 0 HD2 PHE A 6 12.250 4.274 -5.600 1.00 0.00 H new ATOM 0 HE1 PHE A 6 7.387 4.102 -6.327 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.180 2.155 -6.233 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.746 2.066 -6.599 1.00 0.00 H new ATOM 95 N SER A 7 12.527 7.623 -2.398 1.00 0.00 N ATOM 96 CA SER A 7 13.508 7.305 -1.368 1.00 0.00 C ATOM 97 C SER A 7 12.983 7.686 0.013 1.00 0.00 C ATOM 98 O SER A 7 12.983 6.870 0.934 1.00 0.00 O ATOM 99 CB SER A 7 14.826 8.029 -1.645 1.00 0.00 C ATOM 100 OG SER A 7 15.691 7.961 -0.525 1.00 0.00 O ATOM 0 H SER A 7 12.622 8.557 -2.796 1.00 0.00 H new ATOM 0 HA SER A 7 13.685 6.230 -1.388 1.00 0.00 H new ATOM 0 HB2 SER A 7 15.314 7.584 -2.512 1.00 0.00 H new ATOM 0 HB3 SER A 7 14.627 9.072 -1.892 1.00 0.00 H new ATOM 0 HG SER A 7 16.527 8.430 -0.728 1.00 0.00 H new ATOM 106 N CYS A 8 12.531 8.929 0.145 1.00 0.00 N ATOM 107 CA CYS A 8 11.997 9.417 1.412 1.00 0.00 C ATOM 108 C CYS A 8 10.819 8.562 1.867 1.00 0.00 C ATOM 109 O CYS A 8 10.540 8.455 3.061 1.00 0.00 O ATOM 110 CB CYS A 8 11.562 10.877 1.278 1.00 0.00 C ATOM 111 SG CYS A 8 12.923 12.064 1.376 1.00 0.00 S ATOM 0 H CYS A 8 12.524 9.616 -0.609 1.00 0.00 H new ATOM 0 HA CYS A 8 12.785 9.349 2.162 1.00 0.00 H new ATOM 0 HB2 CYS A 8 11.049 11.006 0.325 1.00 0.00 H new ATOM 0 HB3 CYS A 8 10.839 11.103 2.062 1.00 0.00 H new ATOM 0 HG CYS A 8 12.456 13.271 1.250 1.00 0.00 H new ATOM 117 N LEU A 9 10.132 7.951 0.906 1.00 0.00 N ATOM 118 CA LEU A 9 8.986 7.101 1.203 1.00 0.00 C ATOM 119 C LEU A 9 9.442 5.698 1.583 1.00 0.00 C ATOM 120 O LEU A 9 9.056 5.169 2.624 1.00 0.00 O ATOM 121 CB LEU A 9 8.047 7.035 -0.004 1.00 0.00 C ATOM 122 CG LEU A 9 6.977 8.127 -0.056 1.00 0.00 C ATOM 123 CD1 LEU A 9 7.613 9.487 -0.304 1.00 0.00 C ATOM 124 CD2 LEU A 9 5.950 7.814 -1.134 1.00 0.00 C ATOM 0 H LEU A 9 10.351 8.030 -0.087 1.00 0.00 H new ATOM 0 HA LEU A 9 8.449 7.534 2.047 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.645 7.091 -0.913 1.00 0.00 H new ATOM 0 HB3 LEU A 9 7.553 6.064 -0.007 1.00 0.00 H new ATOM 0 HG LEU A 9 6.468 8.157 0.907 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.836 10.251 -0.338 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.311 9.715 0.502 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.148 9.471 -1.254 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.196 8.601 -1.158 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.446 7.757 -2.103 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.472 6.859 -0.915 1.00 0.00 H new ATOM 136 N LEU A 10 10.270 5.101 0.730 1.00 0.00 N ATOM 137 CA LEU A 10 10.784 3.760 0.977 1.00 0.00 C ATOM 138 C LEU A 10 11.623 3.728 2.249 1.00 0.00 C ATOM 139 O LEU A 10 11.596 2.752 2.997 1.00 0.00 O ATOM 140 CB LEU A 10 11.614 3.282 -0.217 1.00 0.00 C ATOM 141 CG LEU A 10 12.338 1.949 -0.012 1.00 0.00 C ATOM 142 CD1 LEU A 10 12.389 1.163 -1.315 1.00 0.00 C ATOM 143 CD2 LEU A 10 13.741 2.183 0.526 1.00 0.00 C ATOM 0 H LEU A 10 10.598 5.526 -0.137 1.00 0.00 H new ATOM 0 HA LEU A 10 9.936 3.088 1.109 1.00 0.00 H new ATOM 0 HB2 LEU A 10 10.958 3.192 -1.083 1.00 0.00 H new ATOM 0 HB3 LEU A 10 12.353 4.047 -0.455 1.00 0.00 H new ATOM 0 HG LEU A 10 11.782 1.364 0.720 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.907 0.218 -1.150 1.00 0.00 H new ATOM 0 HD12 LEU A 10 11.374 0.965 -1.660 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.922 1.742 -2.069 1.00 0.00 H new ATOM 0 HD21 LEU A 10 14.242 1.225 0.666 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.306 2.788 -0.183 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.682 2.704 1.481 1.00 0.00 H new ATOM 155 N LEU A 11 12.364 4.806 2.490 1.00 0.00 N ATOM 156 CA LEU A 11 13.206 4.903 3.677 1.00 0.00 C ATOM 157 C LEU A 11 12.373 4.725 4.942 1.00 0.00 C ATOM 158 O LEU A 11 12.864 4.233 5.958 1.00 0.00 O ATOM 159 CB LEU A 11 13.926 6.252 3.710 1.00 0.00 C ATOM 160 CG LEU A 11 15.106 6.333 4.680 1.00 0.00 C ATOM 161 CD1 LEU A 11 16.348 5.709 4.062 1.00 0.00 C ATOM 162 CD2 LEU A 11 15.373 7.777 5.074 1.00 0.00 C ATOM 0 H LEU A 11 12.398 5.623 1.880 1.00 0.00 H new ATOM 0 HA LEU A 11 13.950 4.107 3.635 1.00 0.00 H new ATOM 0 HB2 LEU A 11 14.284 6.480 2.706 1.00 0.00 H new ATOM 0 HB3 LEU A 11 13.205 7.025 3.974 1.00 0.00 H new ATOM 0 HG LEU A 11 14.852 5.773 5.580 1.00 0.00 H new ATOM 0 HD11 LEU A 11 17.177 5.776 4.766 1.00 0.00 H new ATOM 0 HD12 LEU A 11 16.152 4.662 3.830 1.00 0.00 H new ATOM 0 HD13 LEU A 11 16.606 6.242 3.146 1.00 0.00 H new ATOM 0 HD21 LEU A 11 16.216 7.816 5.764 1.00 0.00 H new ATOM 0 HD22 LEU A 11 15.607 8.360 4.183 1.00 0.00 H new ATOM 0 HD23 LEU A 11 14.488 8.192 5.557 1.00 0.00 H new ATOM 174 N LEU A 12 11.106 5.123 4.868 1.00 0.00 N ATOM 175 CA LEU A 12 10.200 5.004 6.004 1.00 0.00 C ATOM 176 C LEU A 12 9.272 3.804 5.833 1.00 0.00 C ATOM 177 O LEU A 12 8.823 3.211 6.814 1.00 0.00 O ATOM 178 CB LEU A 12 9.375 6.283 6.162 1.00 0.00 C ATOM 179 CG LEU A 12 8.421 6.296 7.356 1.00 0.00 C ATOM 180 CD1 LEU A 12 9.200 6.341 8.661 1.00 0.00 C ATOM 181 CD2 LEU A 12 7.467 7.477 7.263 1.00 0.00 C ATOM 0 H LEU A 12 10.685 5.530 4.033 1.00 0.00 H new ATOM 0 HA LEU A 12 10.799 4.854 6.902 1.00 0.00 H new ATOM 0 HB2 LEU A 12 10.057 7.128 6.253 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.795 6.438 5.252 1.00 0.00 H new ATOM 0 HG LEU A 12 7.834 5.377 7.338 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.504 6.350 9.500 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.843 5.463 8.732 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.812 7.242 8.688 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.795 7.470 8.121 1.00 0.00 H new ATOM 0 HD22 LEU A 12 8.037 8.406 7.256 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.884 7.402 6.345 1.00 0.00 H new ATOM 193 N THR A 13 8.991 3.452 4.582 1.00 0.00 N ATOM 194 CA THR A 13 8.118 2.323 4.282 1.00 0.00 C ATOM 195 C THR A 13 8.725 1.017 4.785 1.00 0.00 C ATOM 196 O THR A 13 8.027 0.171 5.343 1.00 0.00 O ATOM 197 CB THR A 13 7.862 2.234 2.776 1.00 0.00 C ATOM 198 OG1 THR A 13 7.293 3.454 2.285 1.00 0.00 O ATOM 199 CG2 THR A 13 6.922 1.088 2.465 1.00 0.00 C ATOM 0 H THR A 13 9.356 3.933 3.760 1.00 0.00 H new ATOM 0 HA THR A 13 7.170 2.483 4.795 1.00 0.00 H new ATOM 0 HB THR A 13 8.820 2.062 2.285 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.826 4.214 2.600 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.751 1.039 1.390 1.00 0.00 H new ATOM 0 HG22 THR A 13 7.365 0.152 2.805 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.973 1.247 2.977 1.00 0.00 H new ATOM 207 N GLY A 14 10.029 0.861 4.585 1.00 0.00 N ATOM 208 CA GLY A 14 10.709 -0.344 5.024 1.00 0.00 C ATOM 209 C GLY A 14 10.943 -0.365 6.522 1.00 0.00 C ATOM 210 O GLY A 14 11.627 0.503 7.063 1.00 0.00 O ATOM 0 H GLY A 14 10.628 1.548 4.126 1.00 0.00 H new ATOM 0 HA2 GLY A 14 10.118 -1.215 4.739 1.00 0.00 H new ATOM 0 HA3 GLY A 14 11.666 -0.426 4.509 1.00 0.00 H new ATOM 214 N GLU A 15 10.371 -1.360 7.194 1.00 0.00 N ATOM 215 CA GLU A 15 10.521 -1.492 8.639 1.00 0.00 C ATOM 216 C GLU A 15 11.632 -2.481 8.987 1.00 0.00 C ATOM 217 O GLU A 15 11.659 -3.036 10.086 1.00 0.00 O ATOM 218 CB GLU A 15 9.202 -1.944 9.267 1.00 0.00 C ATOM 219 CG GLU A 15 8.658 -0.975 10.304 1.00 0.00 C ATOM 220 CD GLU A 15 8.161 0.318 9.690 1.00 0.00 C ATOM 221 OE1 GLU A 15 7.230 0.263 8.860 1.00 0.00 O ATOM 222 OE2 GLU A 15 8.703 1.388 10.039 1.00 0.00 O ATOM 0 H GLU A 15 9.800 -2.086 6.761 1.00 0.00 H new ATOM 0 HA GLU A 15 10.793 -0.517 9.042 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.460 -2.074 8.479 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.346 -2.919 9.733 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.843 -1.451 10.848 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.439 -0.751 11.031 1.00 0.00 H new ATOM 229 N ILE A 16 12.545 -2.699 8.045 1.00 0.00 N ATOM 230 CA ILE A 16 13.654 -3.622 8.256 1.00 0.00 C ATOM 231 C ILE A 16 14.944 -2.881 8.608 1.00 0.00 C ATOM 232 O ILE A 16 15.983 -3.504 8.828 1.00 0.00 O ATOM 233 CB ILE A 16 13.902 -4.492 7.009 1.00 0.00 C ATOM 234 CG1 ILE A 16 12.587 -5.089 6.507 1.00 0.00 C ATOM 235 CG2 ILE A 16 14.906 -5.593 7.323 1.00 0.00 C ATOM 236 CD1 ILE A 16 12.742 -5.930 5.258 1.00 0.00 C ATOM 0 H ILE A 16 12.538 -2.249 7.129 1.00 0.00 H new ATOM 0 HA ILE A 16 13.372 -4.261 9.093 1.00 0.00 H new ATOM 0 HB ILE A 16 14.317 -3.863 6.221 1.00 0.00 H new ATOM 0 HG12 ILE A 16 12.151 -5.702 7.296 1.00 0.00 H new ATOM 0 HG13 ILE A 16 11.884 -4.281 6.306 1.00 0.00 H new ATOM 0 HG21 ILE A 16 15.071 -6.200 6.433 1.00 0.00 H new ATOM 0 HG22 ILE A 16 15.849 -5.146 7.638 1.00 0.00 H new ATOM 0 HG23 ILE A 16 14.517 -6.222 8.124 1.00 0.00 H new ATOM 0 HD11 ILE A 16 11.769 -6.321 4.960 1.00 0.00 H new ATOM 0 HD12 ILE A 16 13.149 -5.316 4.454 1.00 0.00 H new ATOM 0 HD13 ILE A 16 13.420 -6.759 5.460 1.00 0.00 H new ATOM 248 N ASP A 17 14.876 -1.553 8.659 1.00 0.00 N ATOM 249 CA ASP A 17 16.035 -0.741 8.982 1.00 0.00 C ATOM 250 C ASP A 17 16.038 -0.365 10.461 1.00 0.00 C ATOM 251 O ASP A 17 15.946 0.809 10.819 1.00 0.00 O ATOM 252 CB ASP A 17 16.069 0.521 8.115 1.00 0.00 C ATOM 253 CG ASP A 17 14.741 0.835 7.448 1.00 0.00 C ATOM 254 OD1 ASP A 17 13.771 1.145 8.172 1.00 0.00 O ATOM 255 OD2 ASP A 17 14.672 0.769 6.202 1.00 0.00 O ATOM 0 H ASP A 17 14.025 -1.020 8.479 1.00 0.00 H new ATOM 0 HA ASP A 17 16.928 -1.330 8.774 1.00 0.00 H new ATOM 0 HB2 ASP A 17 16.365 1.369 8.733 1.00 0.00 H new ATOM 0 HB3 ASP A 17 16.833 0.404 7.347 1.00 0.00 H new ATOM 260 N LEU A 18 16.145 -1.376 11.312 1.00 0.00 N ATOM 261 CA LEU A 18 16.162 -1.164 12.755 1.00 0.00 C ATOM 262 C LEU A 18 16.770 -2.364 13.476 1.00 0.00 C ATOM 263 O LEU A 18 16.051 -3.233 13.970 1.00 0.00 O ATOM 264 CB LEU A 18 14.745 -0.910 13.272 1.00 0.00 C ATOM 265 CG LEU A 18 14.656 -0.005 14.501 1.00 0.00 C ATOM 266 CD1 LEU A 18 13.361 0.792 14.486 1.00 0.00 C ATOM 267 CD2 LEU A 18 14.764 -0.828 15.776 1.00 0.00 C ATOM 0 H LEU A 18 16.222 -2.353 11.029 1.00 0.00 H new ATOM 0 HA LEU A 18 16.779 -0.289 12.960 1.00 0.00 H new ATOM 0 HB2 LEU A 18 14.156 -0.466 12.469 1.00 0.00 H new ATOM 0 HB3 LEU A 18 14.285 -1.869 13.512 1.00 0.00 H new ATOM 0 HG LEU A 18 15.489 0.697 14.473 1.00 0.00 H new ATOM 0 HD11 LEU A 18 13.316 1.430 15.369 1.00 0.00 H new ATOM 0 HD12 LEU A 18 13.325 1.410 13.589 1.00 0.00 H new ATOM 0 HD13 LEU A 18 12.513 0.108 14.490 1.00 0.00 H new ATOM 0 HD21 LEU A 18 14.699 -0.168 16.641 1.00 0.00 H new ATOM 0 HD22 LEU A 18 13.951 -1.554 15.811 1.00 0.00 H new ATOM 0 HD23 LEU A 18 15.719 -1.352 15.791 1.00 0.00 H new ATOM 279 N PRO A 19 18.111 -2.428 13.546 1.00 0.00 N ATOM 280 CA PRO A 19 18.827 -3.523 14.209 1.00 0.00 C ATOM 281 C PRO A 19 19.092 -3.219 15.674 1.00 0.00 C ATOM 282 O PRO A 19 18.723 -2.162 16.186 1.00 0.00 O ATOM 283 CB PRO A 19 20.124 -3.576 13.415 1.00 0.00 C ATOM 284 CG PRO A 19 20.377 -2.169 12.970 1.00 0.00 C ATOM 285 CD PRO A 19 19.059 -1.446 12.990 1.00 0.00 C ATOM 0 HA PRO A 19 18.273 -4.461 14.219 1.00 0.00 H new ATOM 0 HB2 PRO A 19 20.945 -3.947 14.028 1.00 0.00 H new ATOM 0 HB3 PRO A 19 20.035 -4.248 12.561 1.00 0.00 H new ATOM 0 HG2 PRO A 19 21.093 -1.680 13.631 1.00 0.00 H new ATOM 0 HG3 PRO A 19 20.807 -2.155 11.969 1.00 0.00 H new ATOM 0 HD2 PRO A 19 19.108 -0.548 13.606 1.00 0.00 H new ATOM 0 HD3 PRO A 19 18.763 -1.131 11.989 1.00 0.00 H new ATOM 293 N VAL A 20 19.741 -4.161 16.347 1.00 0.00 N ATOM 294 CA VAL A 20 20.065 -4.007 17.761 1.00 0.00 C ATOM 295 C VAL A 20 21.568 -3.843 17.965 1.00 0.00 C ATOM 296 O VAL A 20 22.008 -3.176 18.902 1.00 0.00 O ATOM 297 CB VAL A 20 19.575 -5.212 18.585 1.00 0.00 C ATOM 298 CG1 VAL A 20 18.058 -5.215 18.677 1.00 0.00 C ATOM 299 CG2 VAL A 20 20.084 -6.512 17.982 1.00 0.00 C ATOM 0 H VAL A 20 20.054 -5.041 15.937 1.00 0.00 H new ATOM 0 HA VAL A 20 19.553 -3.109 18.107 1.00 0.00 H new ATOM 0 HB VAL A 20 19.975 -5.126 19.595 1.00 0.00 H new ATOM 0 HG11 VAL A 20 17.731 -6.074 19.263 1.00 0.00 H new ATOM 0 HG12 VAL A 20 17.721 -4.297 19.159 1.00 0.00 H new ATOM 0 HG13 VAL A 20 17.633 -5.276 17.675 1.00 0.00 H new ATOM 0 HG21 VAL A 20 19.728 -7.353 18.577 1.00 0.00 H new ATOM 0 HG22 VAL A 20 19.715 -6.608 16.961 1.00 0.00 H new ATOM 0 HG23 VAL A 20 21.174 -6.508 17.975 1.00 0.00 H new ATOM 309 N LYS A 21 22.351 -4.456 17.082 1.00 0.00 N ATOM 310 CA LYS A 21 23.804 -4.378 17.167 1.00 0.00 C ATOM 311 C LYS A 21 24.278 -2.931 17.067 1.00 0.00 C ATOM 312 O LYS A 21 24.132 -2.291 16.025 1.00 0.00 O ATOM 313 CB LYS A 21 24.445 -5.219 16.059 1.00 0.00 C ATOM 314 CG LYS A 21 25.089 -6.500 16.566 1.00 0.00 C ATOM 315 CD LYS A 21 26.590 -6.339 16.739 1.00 0.00 C ATOM 316 CE LYS A 21 26.950 -5.964 18.168 1.00 0.00 C ATOM 317 NZ LYS A 21 28.296 -6.470 18.554 1.00 0.00 N ATOM 0 H LYS A 21 22.003 -5.011 16.300 1.00 0.00 H new ATOM 0 HA LYS A 21 24.110 -4.773 18.136 1.00 0.00 H new ATOM 0 HB2 LYS A 21 23.685 -5.472 15.320 1.00 0.00 H new ATOM 0 HB3 LYS A 21 25.199 -4.620 15.549 1.00 0.00 H new ATOM 0 HG2 LYS A 21 24.640 -6.782 17.519 1.00 0.00 H new ATOM 0 HG3 LYS A 21 24.887 -7.311 15.866 1.00 0.00 H new ATOM 0 HD2 LYS A 21 27.090 -7.269 16.469 1.00 0.00 H new ATOM 0 HD3 LYS A 21 26.955 -5.571 16.057 1.00 0.00 H new ATOM 0 HE2 LYS A 21 26.926 -4.880 18.276 1.00 0.00 H new ATOM 0 HE3 LYS A 21 26.201 -6.369 18.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 28.503 -6.193 19.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 28.312 -7.507 18.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 29.014 -6.064 17.921 1.00 0.00 H new ATOM 331 N ARG A 22 24.847 -2.424 18.154 1.00 0.00 N ATOM 332 CA ARG A 22 25.343 -1.052 18.190 1.00 0.00 C ATOM 333 C ARG A 22 26.833 -1.022 18.514 1.00 0.00 C ATOM 334 O ARG A 22 27.467 -2.067 18.668 1.00 0.00 O ATOM 335 CB ARG A 22 24.567 -0.232 19.222 1.00 0.00 C ATOM 336 CG ARG A 22 23.097 -0.055 18.878 1.00 0.00 C ATOM 337 CD ARG A 22 22.357 0.703 19.968 1.00 0.00 C ATOM 338 NE ARG A 22 22.743 2.112 20.017 1.00 0.00 N ATOM 339 CZ ARG A 22 23.769 2.579 20.729 1.00 0.00 C ATOM 340 NH1 ARG A 22 24.516 1.755 21.455 1.00 0.00 N ATOM 341 NH2 ARG A 22 24.047 3.875 20.715 1.00 0.00 N ATOM 0 H ARG A 22 24.977 -2.942 19.023 1.00 0.00 H new ATOM 0 HA ARG A 22 25.195 -0.612 17.204 1.00 0.00 H new ATOM 0 HB2 ARG A 22 24.648 -0.717 20.195 1.00 0.00 H new ATOM 0 HB3 ARG A 22 25.030 0.750 19.316 1.00 0.00 H new ATOM 0 HG2 ARG A 22 23.005 0.482 17.934 1.00 0.00 H new ATOM 0 HG3 ARG A 22 22.635 -1.032 18.735 1.00 0.00 H new ATOM 0 HD2 ARG A 22 21.283 0.628 19.796 1.00 0.00 H new ATOM 0 HD3 ARG A 22 22.559 0.238 20.933 1.00 0.00 H new ATOM 0 HE ARG A 22 22.194 2.778 19.474 1.00 0.00 H new ATOM 0 HH11 ARG A 22 24.307 0.757 21.471 1.00 0.00 H new ATOM 0 HH12 ARG A 22 25.299 2.120 21.997 1.00 0.00 H new ATOM 0 HH21 ARG A 22 23.476 4.513 20.160 1.00 0.00 H new ATOM 0 HH22 ARG A 22 24.831 4.234 21.259 1.00 0.00 H new ATOM 355 N ARG A 23 27.387 0.181 18.618 1.00 0.00 N ATOM 356 CA ARG A 23 28.804 0.347 18.925 1.00 0.00 C ATOM 357 C ARG A 23 29.045 0.279 20.429 1.00 0.00 C ATOM 358 O ARG A 23 28.924 1.281 21.134 1.00 0.00 O ATOM 359 CB ARG A 23 29.315 1.680 18.375 1.00 0.00 C ATOM 360 CG ARG A 23 30.753 1.625 17.889 1.00 0.00 C ATOM 361 CD ARG A 23 31.246 2.993 17.439 1.00 0.00 C ATOM 362 NE ARG A 23 30.897 4.044 18.393 1.00 0.00 N ATOM 363 CZ ARG A 23 29.755 4.728 18.364 1.00 0.00 C ATOM 364 NH1 ARG A 23 28.839 4.474 17.436 1.00 0.00 N ATOM 365 NH2 ARG A 23 29.525 5.670 19.270 1.00 0.00 N ATOM 0 H ARG A 23 26.877 1.056 18.494 1.00 0.00 H new ATOM 0 HA ARG A 23 29.351 -0.467 18.449 1.00 0.00 H new ATOM 0 HB2 ARG A 23 28.674 1.994 17.551 1.00 0.00 H new ATOM 0 HB3 ARG A 23 29.231 2.440 19.152 1.00 0.00 H new ATOM 0 HG2 ARG A 23 31.394 1.252 18.688 1.00 0.00 H new ATOM 0 HG3 ARG A 23 30.831 0.919 17.062 1.00 0.00 H new ATOM 0 HD2 ARG A 23 32.328 2.964 17.312 1.00 0.00 H new ATOM 0 HD3 ARG A 23 30.817 3.230 16.466 1.00 0.00 H new ATOM 0 HE ARG A 23 31.570 4.267 19.126 1.00 0.00 H new ATOM 0 HH11 ARG A 23 29.008 3.750 16.738 1.00 0.00 H new ATOM 0 HH12 ARG A 23 27.967 5.003 17.422 1.00 0.00 H new ATOM 0 HH21 ARG A 23 30.223 5.869 19.987 1.00 0.00 H new ATOM 0 HH22 ARG A 23 28.651 6.195 19.249 1.00 0.00 H new ATOM 379 N ALA A 24 29.388 -0.910 20.916 1.00 0.00 N ATOM 380 CA ALA A 24 29.648 -1.108 22.336 1.00 0.00 C ATOM 381 C ALA A 24 31.140 -1.028 22.638 1.00 0.00 C ATOM 382 O ALA A 24 31.554 -0.309 23.545 1.00 0.00 O ATOM 383 CB ALA A 24 29.087 -2.447 22.792 1.00 0.00 C ATOM 0 H ALA A 24 29.492 -1.750 20.347 1.00 0.00 H new ATOM 0 HA ALA A 24 29.150 -0.310 22.886 1.00 0.00 H new ATOM 0 HB1 ALA A 24 29.288 -2.583 23.855 1.00 0.00 H new ATOM 0 HB2 ALA A 24 28.011 -2.468 22.621 1.00 0.00 H new ATOM 0 HB3 ALA A 24 29.560 -3.251 22.228 1.00 0.00 H new TER 389 ALA A 24