USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 267 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 11 CYS SG : rot 110:sc= 0.728 USER MOD Set 1.2: A 14 CYS SG : rot -85:sc= -0.771 USER MOD Set 1.3: A 27 HIS : no HD1:sc= -1.13 K(o=-0.78,f=-2.7!) USER MOD Set 1.4: A 32 CYS SG : rot 155:sc= 0.401 USER MOD Set 2.1: A 20 SER OG : rot -131:sc= 1.13 USER MOD Set 2.2: A 23 THR OG1 : rot -168:sc= 0.0424 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 31:sc= 0.328 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= -0.0568 K(o=-0.057,f=-2.5!) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 10 N SER A 2 -6.655 13.559 -0.035 1.00 1.00 N ATOM 11 CA SER A 2 -5.490 14.436 0.008 1.00 1.00 C ATOM 12 C SER A 2 -4.400 13.855 0.906 1.00 1.00 C ATOM 13 O SER A 2 -3.426 13.281 0.421 1.00 1.00 O ATOM 14 CB SER A 2 -5.890 15.830 0.501 1.00 1.00 C ATOM 15 OG SER A 2 -6.144 16.702 -0.586 1.00 1.00 O ATOM 0 HA SER A 2 -5.092 14.518 -1.004 1.00 1.00 H new ATOM 0 HB2 SER A 2 -6.779 15.756 1.127 1.00 1.00 H new ATOM 0 HB3 SER A 2 -5.095 16.241 1.123 1.00 1.00 H new ATOM 0 HG SER A 2 -6.399 17.585 -0.245 1.00 1.00 H new ATOM 21 N LEU A 3 -4.573 14.010 2.214 1.00 1.00 N ATOM 22 CA LEU A 3 -3.604 13.499 3.178 1.00 1.00 C ATOM 23 C LEU A 3 -4.305 12.788 4.330 1.00 1.00 C ATOM 24 O LEU A 3 -5.534 12.761 4.400 1.00 1.00 O ATOM 25 CB LEU A 3 -2.741 14.642 3.718 1.00 1.00 C ATOM 26 CG LEU A 3 -3.517 15.883 4.165 1.00 1.00 C ATOM 27 CD1 LEU A 3 -2.890 16.485 5.414 1.00 1.00 C ATOM 28 CD2 LEU A 3 -3.570 16.911 3.045 1.00 1.00 C ATOM 0 H LEU A 3 -5.374 14.485 2.631 1.00 1.00 H new ATOM 0 HA LEU A 3 -2.965 12.779 2.667 1.00 1.00 H new ATOM 0 HB2 LEU A 3 -2.161 14.271 4.563 1.00 1.00 H new ATOM 0 HB3 LEU A 3 -2.029 14.935 2.946 1.00 1.00 H new ATOM 0 HG LEU A 3 -4.537 15.583 4.404 1.00 1.00 H new ATOM 0 HD11 LEU A 3 -3.456 17.366 5.716 1.00 1.00 H new ATOM 0 HD12 LEU A 3 -2.905 15.750 6.219 1.00 1.00 H new ATOM 0 HD13 LEU A 3 -1.859 16.770 5.202 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -4.126 17.787 3.381 1.00 1.00 H new ATOM 0 HD22 LEU A 3 -2.556 17.206 2.774 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -4.066 16.478 2.177 1.00 1.00 H new ATOM 40 N LEU A 4 -3.514 12.215 5.234 1.00 1.00 N ATOM 41 CA LEU A 4 -4.057 11.502 6.386 1.00 1.00 C ATOM 42 C LEU A 4 -4.824 10.259 5.946 1.00 1.00 C ATOM 43 O LEU A 4 -4.325 9.139 6.052 1.00 1.00 O ATOM 44 CB LEU A 4 -4.968 12.425 7.202 1.00 1.00 C ATOM 45 CG LEU A 4 -4.438 12.798 8.588 1.00 1.00 C ATOM 46 CD1 LEU A 4 -4.438 11.584 9.503 1.00 1.00 C ATOM 47 CD2 LEU A 4 -3.040 13.388 8.482 1.00 1.00 C ATOM 0 H LEU A 4 -2.495 12.231 5.191 1.00 1.00 H new ATOM 0 HA LEU A 4 -3.223 11.185 7.013 1.00 1.00 H new ATOM 0 HB2 LEU A 4 -5.134 13.341 6.635 1.00 1.00 H new ATOM 0 HB3 LEU A 4 -5.938 11.942 7.319 1.00 1.00 H new ATOM 0 HG LEU A 4 -5.097 13.552 9.018 1.00 1.00 H new ATOM 0 HD11 LEU A 4 -4.058 11.868 10.484 1.00 1.00 H new ATOM 0 HD12 LEU A 4 -5.455 11.204 9.604 1.00 1.00 H new ATOM 0 HD13 LEU A 4 -3.801 10.808 9.078 1.00 1.00 H new ATOM 0 HD21 LEU A 4 -2.678 13.648 9.477 1.00 1.00 H new ATOM 0 HD22 LEU A 4 -2.369 12.656 8.032 1.00 1.00 H new ATOM 0 HD23 LEU A 4 -3.069 14.284 7.861 1.00 1.00 H new ATOM 59 N LYS A 5 -6.041 10.464 5.451 1.00 1.00 N ATOM 60 CA LYS A 5 -6.877 9.360 4.996 1.00 1.00 C ATOM 61 C LYS A 5 -6.506 8.948 3.571 1.00 1.00 C ATOM 62 O LYS A 5 -6.662 9.731 2.634 1.00 1.00 O ATOM 63 CB LYS A 5 -8.354 9.756 5.055 1.00 1.00 C ATOM 64 CG LYS A 5 -9.025 9.407 6.374 1.00 1.00 C ATOM 65 CD LYS A 5 -10.540 9.490 6.266 1.00 1.00 C ATOM 66 CE LYS A 5 -11.222 8.858 7.470 1.00 1.00 C ATOM 67 NZ LYS A 5 -12.113 7.731 7.077 1.00 1.00 N ATOM 0 H LYS A 5 -6.469 11.385 5.355 1.00 1.00 H new ATOM 0 HA LYS A 5 -6.707 8.510 5.657 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -8.441 10.829 4.885 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -8.887 9.261 4.243 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -8.735 8.401 6.676 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -8.677 10.086 7.152 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -10.843 10.534 6.182 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -10.869 8.988 5.356 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -10.466 8.497 8.167 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -11.804 9.615 7.996 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -12.558 7.328 7.926 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -12.850 8.080 6.432 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -11.553 6.997 6.598 1.00 1.00 H new ATOM 81 N PRO A 6 -6.010 7.710 3.385 1.00 1.00 N ATOM 82 CA PRO A 6 -5.623 7.210 2.061 1.00 1.00 C ATOM 83 C PRO A 6 -6.824 7.033 1.138 1.00 1.00 C ATOM 84 O PRO A 6 -7.951 7.365 1.501 1.00 1.00 O ATOM 85 CB PRO A 6 -4.976 5.854 2.363 1.00 1.00 C ATOM 86 CG PRO A 6 -5.558 5.437 3.669 1.00 1.00 C ATOM 87 CD PRO A 6 -5.790 6.705 4.441 1.00 1.00 C ATOM 0 HA PRO A 6 -4.962 7.904 1.542 1.00 1.00 H new ATOM 0 HB2 PRO A 6 -5.197 5.127 1.581 1.00 1.00 H new ATOM 0 HB3 PRO A 6 -3.891 5.938 2.422 1.00 1.00 H new ATOM 0 HG2 PRO A 6 -6.491 4.892 3.525 1.00 1.00 H new ATOM 0 HG3 PRO A 6 -4.880 4.772 4.204 1.00 1.00 H new ATOM 0 HD2 PRO A 6 -6.652 6.621 5.102 1.00 1.00 H new ATOM 0 HD3 PRO A 6 -4.933 6.958 5.065 1.00 1.00 H new ATOM 95 N ALA A 7 -6.573 6.507 -0.058 1.00 1.00 N ATOM 96 CA ALA A 7 -7.636 6.287 -1.031 1.00 1.00 C ATOM 97 C ALA A 7 -7.113 5.565 -2.269 1.00 1.00 C ATOM 98 O ALA A 7 -7.795 4.712 -2.836 1.00 1.00 O ATOM 99 CB ALA A 7 -8.275 7.612 -1.423 1.00 1.00 C ATOM 0 H ALA A 7 -5.645 6.226 -0.375 1.00 1.00 H new ATOM 0 HA ALA A 7 -8.391 5.653 -0.566 1.00 1.00 H new ATOM 0 HB1 ALA A 7 -9.067 7.433 -2.150 1.00 1.00 H new ATOM 0 HB2 ALA A 7 -8.696 8.089 -0.538 1.00 1.00 H new ATOM 0 HB3 ALA A 7 -7.520 8.264 -1.862 1.00 1.00 H new ATOM 105 N ARG A 8 -5.900 5.915 -2.685 1.00 1.00 N ATOM 106 CA ARG A 8 -5.289 5.301 -3.859 1.00 1.00 C ATOM 107 C ARG A 8 -4.807 3.888 -3.549 1.00 1.00 C ATOM 108 O ARG A 8 -4.300 3.617 -2.460 1.00 1.00 O ATOM 109 CB ARG A 8 -4.119 6.153 -4.353 1.00 1.00 C ATOM 110 CG ARG A 8 -3.966 6.157 -5.866 1.00 1.00 C ATOM 111 CD ARG A 8 -2.631 6.749 -6.293 1.00 1.00 C ATOM 112 NE ARG A 8 -2.796 7.809 -7.285 1.00 1.00 N ATOM 113 CZ ARG A 8 -1.789 8.341 -7.975 1.00 1.00 C ATOM 114 NH1 ARG A 8 -0.546 7.915 -7.785 1.00 1.00 N ATOM 115 NH2 ARG A 8 -2.025 9.302 -8.858 1.00 1.00 N ATOM 0 H ARG A 8 -5.321 6.619 -2.228 1.00 1.00 H new ATOM 0 HA ARG A 8 -6.046 5.242 -4.641 1.00 1.00 H new ATOM 0 HB2 ARG A 8 -4.255 7.178 -4.007 1.00 1.00 H new ATOM 0 HB3 ARG A 8 -3.197 5.785 -3.904 1.00 1.00 H new ATOM 0 HG2 ARG A 8 -4.050 5.138 -6.243 1.00 1.00 H new ATOM 0 HG3 ARG A 8 -4.778 6.730 -6.313 1.00 1.00 H new ATOM 0 HD2 ARG A 8 -2.115 7.147 -5.419 1.00 1.00 H new ATOM 0 HD3 ARG A 8 -2.000 5.961 -6.705 1.00 1.00 H new ATOM 0 HE ARG A 8 -3.737 8.162 -7.459 1.00 1.00 H new ATOM 0 HH11 ARG A 8 -0.358 7.176 -7.107 1.00 1.00 H new ATOM 0 HH12 ARG A 8 0.221 8.327 -8.317 1.00 1.00 H new ATOM 0 HH21 ARG A 8 -2.978 9.634 -9.009 1.00 1.00 H new ATOM 0 HH22 ARG A 8 -1.254 9.710 -9.387 1.00 1.00 H new ATOM 129 N PHE A 9 -4.969 2.989 -4.516 1.00 1.00 N ATOM 130 CA PHE A 9 -4.551 1.600 -4.350 1.00 1.00 C ATOM 131 C PHE A 9 -3.649 1.164 -5.501 1.00 1.00 C ATOM 132 O PHE A 9 -4.057 0.390 -6.367 1.00 1.00 O ATOM 133 CB PHE A 9 -5.772 0.676 -4.262 1.00 1.00 C ATOM 134 CG PHE A 9 -6.983 1.190 -4.992 1.00 1.00 C ATOM 135 CD1 PHE A 9 -6.931 1.451 -6.353 1.00 1.00 C ATOM 136 CD2 PHE A 9 -8.173 1.411 -4.317 1.00 1.00 C ATOM 137 CE1 PHE A 9 -8.042 1.922 -7.025 1.00 1.00 C ATOM 138 CE2 PHE A 9 -9.287 1.883 -4.985 1.00 1.00 C ATOM 139 CZ PHE A 9 -9.222 2.138 -6.341 1.00 1.00 C ATOM 0 H PHE A 9 -5.387 3.198 -5.423 1.00 1.00 H new ATOM 0 HA PHE A 9 -3.987 1.527 -3.420 1.00 1.00 H new ATOM 0 HB2 PHE A 9 -5.505 -0.301 -4.665 1.00 1.00 H new ATOM 0 HB3 PHE A 9 -6.028 0.529 -3.213 1.00 1.00 H new ATOM 0 HD1 PHE A 9 -6.011 1.284 -6.894 1.00 1.00 H new ATOM 0 HD2 PHE A 9 -8.230 1.212 -3.257 1.00 1.00 H new ATOM 0 HE1 PHE A 9 -7.988 2.121 -8.085 1.00 1.00 H new ATOM 0 HE2 PHE A 9 -10.208 2.052 -4.447 1.00 1.00 H new ATOM 0 HZ PHE A 9 -10.092 2.505 -6.865 1.00 1.00 H new ATOM 149 N MET A 10 -2.418 1.665 -5.501 1.00 1.00 N ATOM 150 CA MET A 10 -1.455 1.328 -6.542 1.00 1.00 C ATOM 151 C MET A 10 -0.032 1.368 -5.997 1.00 1.00 C ATOM 152 O MET A 10 0.462 2.424 -5.600 1.00 1.00 O ATOM 153 CB MET A 10 -1.590 2.291 -7.722 1.00 1.00 C ATOM 154 CG MET A 10 -0.733 1.911 -8.919 1.00 1.00 C ATOM 155 SD MET A 10 -1.584 2.157 -10.490 1.00 1.00 S ATOM 156 CE MET A 10 -0.357 1.541 -11.640 1.00 1.00 C ATOM 0 H MET A 10 -2.064 2.306 -4.791 1.00 1.00 H new ATOM 0 HA MET A 10 -1.666 0.315 -6.885 1.00 1.00 H new ATOM 0 HB2 MET A 10 -2.635 2.329 -8.031 1.00 1.00 H new ATOM 0 HB3 MET A 10 -1.317 3.294 -7.394 1.00 1.00 H new ATOM 0 HG2 MET A 10 0.181 2.504 -8.909 1.00 1.00 H new ATOM 0 HG3 MET A 10 -0.436 0.866 -8.831 1.00 1.00 H new ATOM 0 HE1 MET A 10 -0.737 1.627 -12.658 1.00 1.00 H new ATOM 0 HE2 MET A 10 0.558 2.126 -11.544 1.00 1.00 H new ATOM 0 HE3 MET A 10 -0.144 0.495 -11.419 1.00 1.00 H new ATOM 166 N CYS A 11 0.621 0.212 -5.979 1.00 1.00 N ATOM 167 CA CYS A 11 1.988 0.112 -5.480 1.00 1.00 C ATOM 168 C CYS A 11 2.995 0.340 -6.602 1.00 1.00 C ATOM 169 O CYS A 11 3.436 -0.602 -7.260 1.00 1.00 O ATOM 170 CB CYS A 11 2.218 -1.255 -4.838 1.00 1.00 C ATOM 171 SG CYS A 11 3.246 -1.206 -3.335 1.00 1.00 S ATOM 0 H CYS A 11 0.226 -0.670 -6.304 1.00 1.00 H new ATOM 0 HA CYS A 11 2.132 0.887 -4.727 1.00 1.00 H new ATOM 0 HB2 CYS A 11 1.252 -1.696 -4.591 1.00 1.00 H new ATOM 0 HB3 CYS A 11 2.691 -1.912 -5.568 1.00 1.00 H new ATOM 0 HG CYS A 11 2.509 -1.466 -2.296 1.00 1.00 H new ATOM 176 N LEU A 12 3.351 1.602 -6.812 1.00 1.00 N ATOM 177 CA LEU A 12 4.305 1.973 -7.852 1.00 1.00 C ATOM 178 C LEU A 12 5.721 1.488 -7.526 1.00 1.00 C ATOM 179 O LEU A 12 6.412 0.957 -8.396 1.00 1.00 O ATOM 180 CB LEU A 12 4.310 3.491 -8.054 1.00 1.00 C ATOM 181 CG LEU A 12 2.949 4.174 -7.885 1.00 1.00 C ATOM 182 CD1 LEU A 12 2.924 5.014 -6.615 1.00 1.00 C ATOM 183 CD2 LEU A 12 2.626 5.035 -9.098 1.00 1.00 C ATOM 0 H LEU A 12 2.991 2.390 -6.273 1.00 1.00 H new ATOM 0 HA LEU A 12 3.987 1.485 -8.773 1.00 1.00 H new ATOM 0 HB2 LEU A 12 5.011 3.934 -7.347 1.00 1.00 H new ATOM 0 HB3 LEU A 12 4.686 3.708 -9.054 1.00 1.00 H new ATOM 0 HG LEU A 12 2.187 3.399 -7.800 1.00 1.00 H new ATOM 0 HD11 LEU A 12 1.949 5.491 -6.513 1.00 1.00 H new ATOM 0 HD12 LEU A 12 3.107 4.374 -5.752 1.00 1.00 H new ATOM 0 HD13 LEU A 12 3.698 5.779 -6.670 1.00 1.00 H new ATOM 0 HD21 LEU A 12 1.656 5.511 -8.958 1.00 1.00 H new ATOM 0 HD22 LEU A 12 3.393 5.801 -9.215 1.00 1.00 H new ATOM 0 HD23 LEU A 12 2.598 4.410 -9.991 1.00 1.00 H new ATOM 195 N PRO A 13 6.183 1.671 -6.272 1.00 1.00 N ATOM 196 CA PRO A 13 7.526 1.256 -5.853 1.00 1.00 C ATOM 197 C PRO A 13 7.940 -0.103 -6.414 1.00 1.00 C ATOM 198 O PRO A 13 9.119 -0.342 -6.674 1.00 1.00 O ATOM 199 CB PRO A 13 7.401 1.200 -4.334 1.00 1.00 C ATOM 200 CG PRO A 13 6.414 2.267 -4.008 1.00 1.00 C ATOM 201 CD PRO A 13 5.441 2.305 -5.160 1.00 1.00 C ATOM 0 HA PRO A 13 8.295 1.937 -6.216 1.00 1.00 H new ATOM 0 HB2 PRO A 13 7.055 0.222 -3.999 1.00 1.00 H new ATOM 0 HB3 PRO A 13 8.360 1.383 -3.849 1.00 1.00 H new ATOM 0 HG2 PRO A 13 5.900 2.049 -3.071 1.00 1.00 H new ATOM 0 HG3 PRO A 13 6.909 3.230 -3.884 1.00 1.00 H new ATOM 0 HD2 PRO A 13 4.526 1.760 -4.928 1.00 1.00 H new ATOM 0 HD3 PRO A 13 5.151 3.327 -5.404 1.00 1.00 H new ATOM 209 N CYS A 14 6.967 -0.990 -6.602 1.00 1.00 N ATOM 210 CA CYS A 14 7.231 -2.309 -7.132 1.00 1.00 C ATOM 211 C CYS A 14 6.519 -2.496 -8.466 1.00 1.00 C ATOM 212 O CYS A 14 6.965 -3.263 -9.319 1.00 1.00 O ATOM 213 CB CYS A 14 6.764 -3.366 -6.139 1.00 1.00 C ATOM 214 SG CYS A 14 4.978 -3.324 -5.788 1.00 1.00 S ATOM 0 H CYS A 14 5.985 -0.810 -6.391 1.00 1.00 H new ATOM 0 HA CYS A 14 8.304 -2.416 -7.292 1.00 1.00 H new ATOM 0 HB2 CYS A 14 7.024 -4.351 -6.526 1.00 1.00 H new ATOM 0 HB3 CYS A 14 7.310 -3.236 -5.204 1.00 1.00 H new ATOM 0 HG CYS A 14 4.739 -2.450 -4.856 1.00 1.00 H new ATOM 219 N GLY A 15 5.410 -1.781 -8.641 1.00 1.00 N ATOM 220 CA GLY A 15 4.660 -1.871 -9.865 1.00 1.00 C ATOM 221 C GLY A 15 3.614 -2.969 -9.834 1.00 1.00 C ATOM 222 O GLY A 15 3.700 -3.939 -10.586 1.00 1.00 O ATOM 0 H GLY A 15 5.023 -1.140 -7.948 1.00 1.00 H new ATOM 0 HA2 GLY A 15 4.172 -0.916 -10.058 1.00 1.00 H new ATOM 0 HA3 GLY A 15 5.345 -2.052 -10.693 1.00 1.00 H new ATOM 226 N ILE A 16 2.624 -2.812 -8.961 1.00 1.00 N ATOM 227 CA ILE A 16 1.554 -3.793 -8.832 1.00 1.00 C ATOM 228 C ILE A 16 0.252 -3.129 -8.400 1.00 1.00 C ATOM 229 O ILE A 16 0.175 -2.533 -7.326 1.00 1.00 O ATOM 230 CB ILE A 16 1.917 -4.894 -7.817 1.00 1.00 C ATOM 231 CG1 ILE A 16 3.323 -5.430 -8.091 1.00 1.00 C ATOM 232 CG2 ILE A 16 0.894 -6.019 -7.870 1.00 1.00 C ATOM 233 CD1 ILE A 16 3.762 -6.504 -7.120 1.00 1.00 C ATOM 0 H ILE A 16 2.541 -2.013 -8.332 1.00 1.00 H new ATOM 0 HA ILE A 16 1.421 -4.247 -9.814 1.00 1.00 H new ATOM 0 HB ILE A 16 1.904 -4.463 -6.816 1.00 1.00 H new ATOM 0 HG12 ILE A 16 3.359 -5.831 -9.104 1.00 1.00 H new ATOM 0 HG13 ILE A 16 4.032 -4.603 -8.050 1.00 1.00 H new ATOM 0 HG21 ILE A 16 1.163 -6.790 -7.148 1.00 1.00 H new ATOM 0 HG22 ILE A 16 -0.093 -5.625 -7.629 1.00 1.00 H new ATOM 0 HG23 ILE A 16 0.878 -6.450 -8.871 1.00 1.00 H new ATOM 0 HD11 ILE A 16 4.768 -6.836 -7.376 1.00 1.00 H new ATOM 0 HD12 ILE A 16 3.759 -6.102 -6.107 1.00 1.00 H new ATOM 0 HD13 ILE A 16 3.075 -7.349 -7.177 1.00 1.00 H new ATOM 245 N ALA A 17 -0.769 -3.235 -9.243 1.00 1.00 N ATOM 246 CA ALA A 17 -2.068 -2.643 -8.949 1.00 1.00 C ATOM 247 C ALA A 17 -2.992 -3.653 -8.277 1.00 1.00 C ATOM 248 O ALA A 17 -3.457 -4.601 -8.910 1.00 1.00 O ATOM 249 CB ALA A 17 -2.704 -2.108 -10.223 1.00 1.00 C ATOM 0 H ALA A 17 -0.722 -3.726 -10.136 1.00 1.00 H new ATOM 0 HA ALA A 17 -1.915 -1.815 -8.257 1.00 1.00 H new ATOM 0 HB1 ALA A 17 -3.674 -1.669 -9.989 1.00 1.00 H new ATOM 0 HB2 ALA A 17 -2.057 -1.348 -10.661 1.00 1.00 H new ATOM 0 HB3 ALA A 17 -2.837 -2.924 -10.933 1.00 1.00 H new ATOM 255 N PHE A 18 -3.253 -3.443 -6.991 1.00 1.00 N ATOM 256 CA PHE A 18 -4.115 -4.327 -6.229 1.00 1.00 C ATOM 257 C PHE A 18 -5.579 -3.923 -6.389 1.00 1.00 C ATOM 258 O PHE A 18 -5.928 -3.165 -7.294 1.00 1.00 O ATOM 259 CB PHE A 18 -3.710 -4.279 -4.756 1.00 1.00 C ATOM 260 CG PHE A 18 -2.678 -5.303 -4.380 1.00 1.00 C ATOM 261 CD1 PHE A 18 -1.380 -5.207 -4.856 1.00 1.00 C ATOM 262 CD2 PHE A 18 -3.006 -6.364 -3.550 1.00 1.00 C ATOM 263 CE1 PHE A 18 -0.429 -6.148 -4.512 1.00 1.00 C ATOM 264 CE2 PHE A 18 -2.059 -7.309 -3.203 1.00 1.00 C ATOM 265 CZ PHE A 18 -0.770 -7.201 -3.683 1.00 1.00 C ATOM 0 H PHE A 18 -2.875 -2.662 -6.455 1.00 1.00 H new ATOM 0 HA PHE A 18 -4.003 -5.344 -6.604 1.00 1.00 H new ATOM 0 HB2 PHE A 18 -3.324 -3.286 -4.527 1.00 1.00 H new ATOM 0 HB3 PHE A 18 -4.597 -4.426 -4.140 1.00 1.00 H new ATOM 0 HD1 PHE A 18 -1.109 -4.387 -5.504 1.00 1.00 H new ATOM 0 HD2 PHE A 18 -4.013 -6.453 -3.170 1.00 1.00 H new ATOM 0 HE1 PHE A 18 0.579 -6.061 -4.890 1.00 1.00 H new ATOM 0 HE2 PHE A 18 -2.328 -8.131 -2.557 1.00 1.00 H new ATOM 0 HZ PHE A 18 -0.028 -7.938 -3.412 1.00 1.00 H new ATOM 275 N SER A 19 -6.429 -4.428 -5.502 1.00 1.00 N ATOM 276 CA SER A 19 -7.851 -4.118 -5.538 1.00 1.00 C ATOM 277 C SER A 19 -8.458 -4.268 -4.150 1.00 1.00 C ATOM 278 O SER A 19 -9.623 -4.638 -4.005 1.00 1.00 O ATOM 279 CB SER A 19 -8.572 -5.035 -6.528 1.00 1.00 C ATOM 280 OG SER A 19 -8.556 -4.489 -7.836 1.00 1.00 O ATOM 0 H SER A 19 -6.155 -5.056 -4.747 1.00 1.00 H new ATOM 0 HA SER A 19 -7.972 -3.086 -5.866 1.00 1.00 H new ATOM 0 HB2 SER A 19 -8.095 -6.015 -6.534 1.00 1.00 H new ATOM 0 HB3 SER A 19 -9.603 -5.184 -6.206 1.00 1.00 H new ATOM 0 HG SER A 19 -7.742 -3.958 -7.959 1.00 1.00 H new ATOM 286 N SER A 20 -7.655 -3.975 -3.130 1.00 1.00 N ATOM 287 CA SER A 20 -8.107 -4.073 -1.749 1.00 1.00 C ATOM 288 C SER A 20 -7.172 -3.304 -0.815 1.00 1.00 C ATOM 289 O SER A 20 -6.047 -3.732 -0.566 1.00 1.00 O ATOM 290 CB SER A 20 -8.185 -5.538 -1.318 1.00 1.00 C ATOM 291 OG SER A 20 -8.517 -5.651 0.055 1.00 1.00 O ATOM 0 H SER A 20 -6.688 -3.668 -3.236 1.00 1.00 H new ATOM 0 HA SER A 20 -9.101 -3.630 -1.686 1.00 1.00 H new ATOM 0 HB2 SER A 20 -8.931 -6.058 -1.919 1.00 1.00 H new ATOM 0 HB3 SER A 20 -7.229 -6.026 -1.505 1.00 1.00 H new ATOM 0 HG SER A 20 -7.899 -6.275 0.491 1.00 1.00 H new ATOM 297 N PRO A 21 -7.628 -2.151 -0.285 1.00 1.00 N ATOM 298 CA PRO A 21 -6.824 -1.323 0.621 1.00 1.00 C ATOM 299 C PRO A 21 -6.133 -2.139 1.711 1.00 1.00 C ATOM 300 O PRO A 21 -4.911 -2.101 1.848 1.00 1.00 O ATOM 301 CB PRO A 21 -7.855 -0.378 1.233 1.00 1.00 C ATOM 302 CG PRO A 21 -8.899 -0.236 0.181 1.00 1.00 C ATOM 303 CD PRO A 21 -8.960 -1.562 -0.529 1.00 1.00 C ATOM 0 HA PRO A 21 -6.012 -0.818 0.097 1.00 1.00 H new ATOM 0 HB2 PRO A 21 -8.272 -0.787 2.153 1.00 1.00 H new ATOM 0 HB3 PRO A 21 -7.411 0.585 1.485 1.00 1.00 H new ATOM 0 HG2 PRO A 21 -9.864 0.015 0.621 1.00 1.00 H new ATOM 0 HG3 PRO A 21 -8.647 0.566 -0.513 1.00 1.00 H new ATOM 0 HD2 PRO A 21 -9.756 -2.193 -0.132 1.00 1.00 H new ATOM 0 HD3 PRO A 21 -9.154 -1.437 -1.594 1.00 1.00 H new ATOM 311 N SER A 22 -6.922 -2.876 2.485 1.00 1.00 N ATOM 312 CA SER A 22 -6.382 -3.699 3.563 1.00 1.00 C ATOM 313 C SER A 22 -5.332 -4.670 3.032 1.00 1.00 C ATOM 314 O SER A 22 -4.315 -4.911 3.680 1.00 1.00 O ATOM 315 CB SER A 22 -7.504 -4.471 4.258 1.00 1.00 C ATOM 316 OG SER A 22 -7.195 -4.705 5.621 1.00 1.00 O ATOM 0 H SER A 22 -7.936 -2.921 2.387 1.00 1.00 H new ATOM 0 HA SER A 22 -5.906 -3.037 4.287 1.00 1.00 H new ATOM 0 HB2 SER A 22 -8.435 -3.910 4.184 1.00 1.00 H new ATOM 0 HB3 SER A 22 -7.664 -5.422 3.750 1.00 1.00 H new ATOM 0 HG SER A 22 -7.929 -5.199 6.043 1.00 1.00 H new ATOM 322 N THR A 23 -5.583 -5.218 1.849 1.00 1.00 N ATOM 323 CA THR A 23 -4.650 -6.157 1.237 1.00 1.00 C ATOM 324 C THR A 23 -3.312 -5.483 0.980 1.00 1.00 C ATOM 325 O THR A 23 -2.254 -6.085 1.168 1.00 1.00 O ATOM 326 CB THR A 23 -5.223 -6.712 -0.068 1.00 1.00 C ATOM 327 OG1 THR A 23 -6.472 -7.340 0.160 1.00 1.00 O ATOM 328 CG2 THR A 23 -4.316 -7.721 -0.738 1.00 1.00 C ATOM 0 H THR A 23 -6.420 -5.030 1.297 1.00 1.00 H new ATOM 0 HA THR A 23 -4.496 -6.987 1.927 1.00 1.00 H new ATOM 0 HB THR A 23 -5.329 -5.850 -0.727 1.00 1.00 H new ATOM 0 HG1 THR A 23 -6.732 -7.849 -0.636 1.00 1.00 H new ATOM 0 HG21 THR A 23 -4.782 -8.075 -1.658 1.00 1.00 H new ATOM 0 HG22 THR A 23 -3.360 -7.252 -0.972 1.00 1.00 H new ATOM 0 HG23 THR A 23 -4.151 -8.564 -0.067 1.00 1.00 H new ATOM 336 N LEU A 24 -3.365 -4.223 0.565 1.00 1.00 N ATOM 337 CA LEU A 24 -2.159 -3.457 0.300 1.00 1.00 C ATOM 338 C LEU A 24 -1.304 -3.387 1.553 1.00 1.00 C ATOM 339 O LEU A 24 -0.087 -3.569 1.506 1.00 1.00 O ATOM 340 CB LEU A 24 -2.511 -2.042 -0.161 1.00 1.00 C ATOM 341 CG LEU A 24 -3.788 -1.912 -0.995 1.00 1.00 C ATOM 342 CD1 LEU A 24 -3.886 -0.522 -1.602 1.00 1.00 C ATOM 343 CD2 LEU A 24 -3.830 -2.975 -2.083 1.00 1.00 C ATOM 0 H LEU A 24 -4.233 -3.712 0.405 1.00 1.00 H new ATOM 0 HA LEU A 24 -1.601 -3.956 -0.493 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -2.608 -1.407 0.719 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -1.677 -1.652 -0.745 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.644 -2.063 -0.338 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -4.799 -0.446 -2.192 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -3.905 0.222 -0.806 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -3.024 -0.344 -2.244 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -4.746 -2.865 -2.664 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -2.967 -2.858 -2.739 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -3.807 -3.964 -1.626 1.00 1.00 H new ATOM 355 N GLU A 25 -1.960 -3.125 2.673 1.00 1.00 N ATOM 356 CA GLU A 25 -1.277 -3.031 3.955 1.00 1.00 C ATOM 357 C GLU A 25 -0.549 -4.329 4.271 1.00 1.00 C ATOM 358 O GLU A 25 0.494 -4.327 4.924 1.00 1.00 O ATOM 359 CB GLU A 25 -2.275 -2.696 5.065 1.00 1.00 C ATOM 360 CG GLU A 25 -1.700 -1.801 6.151 1.00 1.00 C ATOM 361 CD GLU A 25 -2.128 -2.225 7.542 1.00 1.00 C ATOM 362 OE1 GLU A 25 -3.348 -2.230 7.814 1.00 1.00 O ATOM 363 OE2 GLU A 25 -1.243 -2.554 8.361 1.00 1.00 O ATOM 0 H GLU A 25 -2.968 -2.973 2.720 1.00 1.00 H new ATOM 0 HA GLU A 25 -0.540 -2.230 3.895 1.00 1.00 H new ATOM 0 HB2 GLU A 25 -3.144 -2.207 4.625 1.00 1.00 H new ATOM 0 HB3 GLU A 25 -2.626 -3.623 5.518 1.00 1.00 H new ATOM 0 HG2 GLU A 25 -0.612 -1.815 6.090 1.00 1.00 H new ATOM 0 HG3 GLU A 25 -2.016 -0.773 5.975 1.00 1.00 H new ATOM 370 N ALA A 26 -1.100 -5.434 3.789 1.00 1.00 N ATOM 371 CA ALA A 26 -0.507 -6.732 4.001 1.00 1.00 C ATOM 372 C ALA A 26 0.712 -6.904 3.109 1.00 1.00 C ATOM 373 O ALA A 26 1.700 -7.532 3.492 1.00 1.00 O ATOM 374 CB ALA A 26 -1.524 -7.834 3.744 1.00 1.00 C ATOM 0 H ALA A 26 -1.963 -5.449 3.246 1.00 1.00 H new ATOM 0 HA ALA A 26 -0.187 -6.804 5.041 1.00 1.00 H new ATOM 0 HB1 ALA A 26 -1.058 -8.805 3.909 1.00 1.00 H new ATOM 0 HB2 ALA A 26 -2.368 -7.716 4.424 1.00 1.00 H new ATOM 0 HB3 ALA A 26 -1.876 -7.771 2.714 1.00 1.00 H new ATOM 380 N HIS A 27 0.634 -6.320 1.921 1.00 1.00 N ATOM 381 CA HIS A 27 1.724 -6.374 0.960 1.00 1.00 C ATOM 382 C HIS A 27 2.860 -5.480 1.427 1.00 1.00 C ATOM 383 O HIS A 27 4.019 -5.881 1.459 1.00 1.00 O ATOM 384 CB HIS A 27 1.223 -5.914 -0.410 1.00 1.00 C ATOM 385 CG HIS A 27 2.311 -5.590 -1.386 1.00 1.00 C ATOM 386 ND1 HIS A 27 3.063 -6.536 -2.049 1.00 1.00 N ATOM 387 CD2 HIS A 27 2.766 -4.386 -1.810 1.00 1.00 C ATOM 388 CE1 HIS A 27 3.934 -5.888 -2.836 1.00 1.00 C ATOM 389 NE2 HIS A 27 3.792 -4.581 -2.727 1.00 1.00 N ATOM 0 H HIS A 27 -0.182 -5.799 1.599 1.00 1.00 H new ATOM 0 HA HIS A 27 2.088 -7.398 0.880 1.00 1.00 H new ATOM 0 HB2 HIS A 27 0.591 -6.695 -0.834 1.00 1.00 H new ATOM 0 HB3 HIS A 27 0.595 -5.033 -0.277 1.00 1.00 H new ATOM 0 HD2 HIS A 27 2.391 -3.426 -1.486 1.00 1.00 H new ATOM 0 HE1 HIS A 27 4.657 -6.373 -3.475 1.00 1.00 H new ATOM 0 HE2 HIS A 27 4.325 -3.862 -3.215 1.00 1.00 H new ATOM 397 N GLN A 28 2.502 -4.263 1.789 1.00 1.00 N ATOM 398 CA GLN A 28 3.471 -3.288 2.263 1.00 1.00 C ATOM 399 C GLN A 28 4.061 -3.712 3.608 1.00 1.00 C ATOM 400 O GLN A 28 5.224 -3.434 3.899 1.00 1.00 O ATOM 401 CB GLN A 28 2.806 -1.916 2.393 1.00 1.00 C ATOM 402 CG GLN A 28 3.413 -0.857 1.489 1.00 1.00 C ATOM 403 CD GLN A 28 4.561 -0.116 2.147 1.00 1.00 C ATOM 404 OE1 GLN A 28 4.445 0.350 3.281 1.00 1.00 O ATOM 405 NE2 GLN A 28 5.677 -0.005 1.437 1.00 1.00 N ATOM 0 H GLN A 28 1.541 -3.922 1.764 1.00 1.00 H new ATOM 0 HA GLN A 28 4.283 -3.230 1.538 1.00 1.00 H new ATOM 0 HB2 GLN A 28 1.745 -2.013 2.163 1.00 1.00 H new ATOM 0 HB3 GLN A 28 2.879 -1.583 3.428 1.00 1.00 H new ATOM 0 HG2 GLN A 28 3.767 -1.327 0.572 1.00 1.00 H new ATOM 0 HG3 GLN A 28 2.641 -0.143 1.203 1.00 1.00 H new ATOM 0 HE21 GLN A 28 5.728 -0.407 0.501 1.00 1.00 H new ATOM 0 HE22 GLN A 28 6.484 0.482 1.828 1.00 1.00 H new ATOM 414 N ALA A 29 3.246 -4.368 4.431 1.00 1.00 N ATOM 415 CA ALA A 29 3.685 -4.809 5.752 1.00 1.00 C ATOM 416 C ALA A 29 4.388 -6.168 5.729 1.00 1.00 C ATOM 417 O ALA A 29 4.672 -6.731 6.787 1.00 1.00 O ATOM 418 CB ALA A 29 2.500 -4.853 6.705 1.00 1.00 C ATOM 0 H ALA A 29 2.280 -4.605 4.207 1.00 1.00 H new ATOM 0 HA ALA A 29 4.419 -4.081 6.099 1.00 1.00 H new ATOM 0 HB1 ALA A 29 2.836 -5.183 7.688 1.00 1.00 H new ATOM 0 HB2 ALA A 29 2.061 -3.858 6.786 1.00 1.00 H new ATOM 0 HB3 ALA A 29 1.753 -5.549 6.324 1.00 1.00 H new ATOM 424 N TYR A 30 4.666 -6.707 4.542 1.00 1.00 N ATOM 425 CA TYR A 30 5.329 -8.010 4.459 1.00 1.00 C ATOM 426 C TYR A 30 6.130 -8.183 3.167 1.00 1.00 C ATOM 427 O TYR A 30 7.186 -8.816 3.170 1.00 1.00 O ATOM 428 CB TYR A 30 4.296 -9.132 4.584 1.00 1.00 C ATOM 429 CG TYR A 30 4.334 -9.842 5.919 1.00 1.00 C ATOM 430 CD1 TYR A 30 5.329 -10.768 6.207 1.00 1.00 C ATOM 431 CD2 TYR A 30 3.375 -9.586 6.890 1.00 1.00 C ATOM 432 CE1 TYR A 30 5.368 -11.418 7.425 1.00 1.00 C ATOM 433 CE2 TYR A 30 3.407 -10.232 8.112 1.00 1.00 C ATOM 434 CZ TYR A 30 4.404 -11.147 8.374 1.00 1.00 C ATOM 435 OH TYR A 30 4.440 -11.792 9.589 1.00 1.00 O ATOM 0 H TYR A 30 4.449 -6.275 3.644 1.00 1.00 H new ATOM 0 HA TYR A 30 6.037 -8.061 5.286 1.00 1.00 H new ATOM 0 HB2 TYR A 30 3.300 -8.717 4.431 1.00 1.00 H new ATOM 0 HB3 TYR A 30 4.464 -9.859 3.790 1.00 1.00 H new ATOM 0 HD1 TYR A 30 6.085 -10.983 5.466 1.00 1.00 H new ATOM 0 HD2 TYR A 30 2.592 -8.871 6.687 1.00 1.00 H new ATOM 0 HE1 TYR A 30 6.149 -12.134 7.633 1.00 1.00 H new ATOM 0 HE2 TYR A 30 2.655 -10.021 8.857 1.00 1.00 H new ATOM 0 HH TYR A 30 3.692 -11.487 10.143 1.00 1.00 H new ATOM 445 N TYR A 31 5.624 -7.640 2.068 1.00 1.00 N ATOM 446 CA TYR A 31 6.300 -7.763 0.780 1.00 1.00 C ATOM 447 C TYR A 31 7.195 -6.557 0.501 1.00 1.00 C ATOM 448 O TYR A 31 8.409 -6.619 0.694 1.00 1.00 O ATOM 449 CB TYR A 31 5.272 -7.930 -0.342 1.00 1.00 C ATOM 450 CG TYR A 31 4.471 -9.208 -0.244 1.00 1.00 C ATOM 451 CD1 TYR A 31 3.613 -9.431 0.825 1.00 1.00 C ATOM 452 CD2 TYR A 31 4.574 -10.192 -1.219 1.00 1.00 C ATOM 453 CE1 TYR A 31 2.878 -10.598 0.919 1.00 1.00 C ATOM 454 CE2 TYR A 31 3.843 -11.361 -1.132 1.00 1.00 C ATOM 455 CZ TYR A 31 2.997 -11.559 -0.062 1.00 1.00 C ATOM 456 OH TYR A 31 2.267 -12.723 0.028 1.00 1.00 O ATOM 0 H TYR A 31 4.752 -7.112 2.040 1.00 1.00 H new ATOM 0 HA TYR A 31 6.935 -8.648 0.818 1.00 1.00 H new ATOM 0 HB2 TYR A 31 4.589 -7.081 -0.327 1.00 1.00 H new ATOM 0 HB3 TYR A 31 5.788 -7.907 -1.302 1.00 1.00 H new ATOM 0 HD1 TYR A 31 3.518 -8.680 1.596 1.00 1.00 H new ATOM 0 HD2 TYR A 31 5.236 -10.041 -2.059 1.00 1.00 H new ATOM 0 HE1 TYR A 31 2.214 -10.756 1.756 1.00 1.00 H new ATOM 0 HE2 TYR A 31 3.934 -12.116 -1.899 1.00 1.00 H new ATOM 0 HH TYR A 31 2.465 -13.294 -0.743 1.00 1.00 H new ATOM 466 N CYS A 32 6.595 -5.463 0.038 1.00 1.00 N ATOM 467 CA CYS A 32 7.351 -4.251 -0.271 1.00 1.00 C ATOM 468 C CYS A 32 8.193 -3.809 0.922 1.00 1.00 C ATOM 469 O CYS A 32 7.662 -3.384 1.948 1.00 1.00 O ATOM 470 CB CYS A 32 6.402 -3.125 -0.692 1.00 1.00 C ATOM 471 SG CYS A 32 6.634 -2.564 -2.410 1.00 1.00 S ATOM 0 H CYS A 32 5.592 -5.390 -0.131 1.00 1.00 H new ATOM 0 HA CYS A 32 8.024 -4.476 -1.098 1.00 1.00 H new ATOM 0 HB2 CYS A 32 5.374 -3.465 -0.567 1.00 1.00 H new ATOM 0 HB3 CYS A 32 6.541 -2.277 -0.022 1.00 1.00 H new ATOM 0 HG CYS A 32 5.526 -2.048 -2.851 1.00 1.00 H new ATOM 476 N SER A 33 9.513 -3.912 0.777 1.00 1.00 N ATOM 477 CA SER A 33 10.440 -3.525 1.838 1.00 1.00 C ATOM 478 C SER A 33 10.455 -4.561 2.956 1.00 1.00 C ATOM 479 O SER A 33 9.405 -4.962 3.460 1.00 1.00 O ATOM 480 CB SER A 33 10.070 -2.150 2.403 1.00 1.00 C ATOM 481 OG SER A 33 11.226 -1.436 2.806 1.00 1.00 O ATOM 0 H SER A 33 9.965 -4.261 -0.068 1.00 1.00 H new ATOM 0 HA SER A 33 11.439 -3.471 1.404 1.00 1.00 H new ATOM 0 HB2 SER A 33 9.529 -1.577 1.649 1.00 1.00 H new ATOM 0 HB3 SER A 33 9.399 -2.271 3.253 1.00 1.00 H new ATOM 0 HG SER A 33 10.963 -0.561 3.161 1.00 1.00 H new ATOM 487 N HIS A 34 11.653 -4.989 3.343 1.00 1.00 N ATOM 488 CA HIS A 34 11.806 -5.977 4.405 1.00 1.00 C ATOM 489 C HIS A 34 12.072 -5.295 5.744 1.00 1.00 C ATOM 490 O HIS A 34 13.138 -5.462 6.339 1.00 1.00 O ATOM 491 CB HIS A 34 12.946 -6.943 4.072 1.00 1.00 C ATOM 492 CG HIS A 34 12.602 -7.927 2.999 1.00 1.00 C ATOM 493 ND1 HIS A 34 12.905 -7.728 1.668 1.00 1.00 N ATOM 494 CD2 HIS A 34 11.978 -9.128 3.064 1.00 1.00 C ATOM 495 CE1 HIS A 34 12.481 -8.761 0.962 1.00 1.00 C ATOM 496 NE2 HIS A 34 11.916 -9.624 1.785 1.00 1.00 N ATOM 0 H HIS A 34 12.532 -4.667 2.937 1.00 1.00 H new ATOM 0 HA HIS A 34 10.876 -6.540 4.483 1.00 1.00 H new ATOM 0 HB2 HIS A 34 13.819 -6.369 3.761 1.00 1.00 H new ATOM 0 HB3 HIS A 34 13.227 -7.486 4.975 1.00 1.00 H new ATOM 0 HD2 HIS A 34 11.600 -9.606 3.956 1.00 1.00 H new ATOM 0 HE1 HIS A 34 12.580 -8.879 -0.107 1.00 1.00 H new ATOM 0 HE2 HIS A 34 11.500 -10.515 1.515 1.00 1.00 H new ATOM 505 N ARG A 35 11.097 -4.523 6.210 1.00 1.00 N ATOM 506 CA ARG A 35 11.223 -3.812 7.478 1.00 1.00 C ATOM 507 C ARG A 35 11.009 -4.755 8.657 1.00 1.00 C ATOM 508 O ARG A 35 10.362 -5.793 8.527 1.00 1.00 O ATOM 509 CB ARG A 35 10.220 -2.657 7.538 1.00 1.00 C ATOM 510 CG ARG A 35 10.829 -1.305 7.208 1.00 1.00 C ATOM 511 CD ARG A 35 9.783 -0.201 7.238 1.00 1.00 C ATOM 512 NE ARG A 35 8.748 -0.400 6.226 1.00 1.00 N ATOM 513 CZ ARG A 35 7.930 0.560 5.804 1.00 1.00 C ATOM 514 NH1 ARG A 35 8.020 1.787 6.303 1.00 1.00 N ATOM 515 NH2 ARG A 35 7.017 0.294 4.879 1.00 1.00 N ATOM 0 H ARG A 35 10.210 -4.373 5.729 1.00 1.00 H new ATOM 0 HA ARG A 35 12.234 -3.409 7.543 1.00 1.00 H new ATOM 0 HB2 ARG A 35 9.405 -2.858 6.843 1.00 1.00 H new ATOM 0 HB3 ARG A 35 9.785 -2.616 8.537 1.00 1.00 H new ATOM 0 HG2 ARG A 35 11.621 -1.077 7.922 1.00 1.00 H new ATOM 0 HG3 ARG A 35 11.291 -1.344 6.221 1.00 1.00 H new ATOM 0 HD2 ARG A 35 9.322 -0.165 8.225 1.00 1.00 H new ATOM 0 HD3 ARG A 35 10.267 0.762 7.077 1.00 1.00 H new ATOM 0 HE ARG A 35 8.647 -1.330 5.819 1.00 1.00 H new ATOM 0 HH11 ARG A 35 8.720 1.998 7.015 1.00 1.00 H new ATOM 0 HH12 ARG A 35 7.389 2.519 5.975 1.00 1.00 H new ATOM 0 HH21 ARG A 35 6.942 -0.647 4.492 1.00 1.00 H new ATOM 0 HH22 ARG A 35 6.390 1.030 4.555 1.00 1.00 H new ATOM 529 N ILE A 36 11.560 -4.385 9.810 1.00 1.00 N ATOM 530 CA ILE A 36 11.431 -5.196 11.014 1.00 1.00 C ATOM 531 C ILE A 36 10.474 -4.548 12.011 1.00 1.00 C ATOM 532 O ILE A 36 9.887 -5.285 12.831 1.00 1.00 O ATOM 533 CB ILE A 36 12.799 -5.416 11.691 1.00 1.00 C ATOM 534 CG1 ILE A 36 12.655 -6.340 12.904 1.00 1.00 C ATOM 535 CG2 ILE A 36 13.413 -4.085 12.101 1.00 1.00 C ATOM 536 CD1 ILE A 36 13.811 -7.302 13.070 1.00 1.00 C ATOM 537 OXT ILE A 36 10.321 -3.310 11.964 1.00 1.00 O ATOM 0 H ILE A 36 12.100 -3.529 9.934 1.00 1.00 H new ATOM 0 HA ILE A 36 11.029 -6.162 10.707 1.00 1.00 H new ATOM 0 HB ILE A 36 13.466 -5.894 10.973 1.00 1.00 H new ATOM 0 HG12 ILE A 36 12.566 -5.733 13.805 1.00 1.00 H new ATOM 0 HG13 ILE A 36 11.730 -6.909 12.810 1.00 1.00 H new ATOM 0 HG21 ILE A 36 14.378 -4.261 12.577 1.00 1.00 H new ATOM 0 HG22 ILE A 36 13.552 -3.461 11.218 1.00 1.00 H new ATOM 0 HG23 ILE A 36 12.749 -3.579 12.802 1.00 1.00 H new ATOM 0 HD11 ILE A 36 13.642 -7.925 13.948 1.00 1.00 H new ATOM 0 HD12 ILE A 36 13.888 -7.934 12.186 1.00 1.00 H new ATOM 0 HD13 ILE A 36 14.737 -6.740 13.196 1.00 1.00 H new