USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 194 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -135:sc= -0.036 (180deg=-0.886) USER MOD Single : A 15 SER OG : rot 77:sc= -0.296 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 HIS :FLIP no HD1:sc= -4.39! C(o=-6.7!,f=-4.4!) USER MOD Single : A 23 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0395) USER MOD Single : A 24 THR OG1 : rot -138:sc= -1.7! USER MOD ----------------------------------------------------------------- ATOM 108 N PRO A 9 -5.401 -3.898 -6.410 1.00 0.00 N ATOM 109 CA PRO A 9 -6.780 -3.707 -5.993 1.00 0.00 C ATOM 110 C PRO A 9 -7.029 -2.257 -5.571 1.00 0.00 C ATOM 111 O PRO A 9 -6.249 -1.367 -5.905 1.00 0.00 O ATOM 112 CB PRO A 9 -6.990 -4.699 -4.860 1.00 0.00 C ATOM 113 CG PRO A 9 -5.600 -5.079 -4.376 1.00 0.00 C ATOM 114 CD PRO A 9 -4.598 -4.607 -5.418 1.00 0.00 C ATOM 0 HA PRO A 9 -7.492 -3.887 -6.799 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.576 -4.255 -4.055 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.537 -5.576 -5.205 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.393 -4.618 -3.411 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.526 -6.157 -4.236 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.846 -3.953 -4.977 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.067 -5.447 -5.866 1.00 0.00 H new ATOM 122 N LYS A 10 -8.120 -2.065 -4.844 1.00 0.00 N ATOM 123 CA LYS A 10 -8.482 -0.739 -4.373 1.00 0.00 C ATOM 124 C LYS A 10 -8.455 -0.721 -2.844 1.00 0.00 C ATOM 125 O LYS A 10 -8.665 0.323 -2.228 1.00 0.00 O ATOM 126 CB LYS A 10 -9.823 -0.307 -4.970 1.00 0.00 C ATOM 127 CG LYS A 10 -9.712 -0.113 -6.483 1.00 0.00 C ATOM 128 CD LYS A 10 -11.037 -0.438 -7.176 1.00 0.00 C ATOM 129 CE LYS A 10 -12.116 0.581 -6.803 1.00 0.00 C ATOM 130 NZ LYS A 10 -13.464 0.014 -7.027 1.00 0.00 N ATOM 0 H LYS A 10 -8.765 -2.806 -4.570 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.755 -0.002 -4.713 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -10.582 -1.058 -4.751 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.150 0.622 -4.504 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.426 0.916 -6.701 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.924 -0.754 -6.879 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.895 -0.443 -8.257 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.364 -1.439 -6.893 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.006 0.870 -5.758 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.992 1.485 -7.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.184 0.718 -6.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.572 -0.240 -8.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.585 -0.836 -6.440 1.00 0.00 H new ATOM 144 N ARG A 11 -8.195 -1.888 -2.274 1.00 0.00 N ATOM 145 CA ARG A 11 -8.137 -2.019 -0.828 1.00 0.00 C ATOM 146 C ARG A 11 -6.684 -2.001 -0.350 1.00 0.00 C ATOM 147 O ARG A 11 -6.394 -1.534 0.750 1.00 0.00 O ATOM 148 CB ARG A 11 -8.803 -3.317 -0.365 1.00 0.00 C ATOM 149 CG ARG A 11 -9.260 -3.210 1.091 1.00 0.00 C ATOM 150 CD ARG A 11 -8.703 -4.365 1.926 1.00 0.00 C ATOM 151 NE ARG A 11 -7.240 -4.471 1.731 1.00 0.00 N ATOM 152 CZ ARG A 11 -6.435 -5.233 2.484 1.00 0.00 C ATOM 153 NH1 ARG A 11 -6.946 -5.959 3.488 1.00 0.00 N ATOM 154 NH2 ARG A 11 -5.119 -5.268 2.234 1.00 0.00 N ATOM 0 H ARG A 11 -8.022 -2.752 -2.788 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.675 -1.174 -0.398 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.659 -3.539 -1.003 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.104 -4.146 -0.470 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -8.929 -2.260 1.511 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -10.349 -3.216 1.136 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.927 -4.203 2.980 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -9.185 -5.299 1.637 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.818 -3.930 0.976 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.948 -5.932 3.679 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.333 -6.539 4.061 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.730 -4.715 1.471 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.506 -5.848 2.807 1.00 0.00 H new ATOM 168 N PHE A 12 -5.808 -2.515 -1.202 1.00 0.00 N ATOM 169 CA PHE A 12 -4.392 -2.564 -0.881 1.00 0.00 C ATOM 170 C PHE A 12 -3.780 -1.162 -0.885 1.00 0.00 C ATOM 171 O PHE A 12 -3.014 -0.812 0.011 1.00 0.00 O ATOM 172 CB PHE A 12 -3.716 -3.407 -1.965 1.00 0.00 C ATOM 173 CG PHE A 12 -2.190 -3.436 -1.868 1.00 0.00 C ATOM 174 CD1 PHE A 12 -1.462 -2.360 -2.271 1.00 0.00 C ATOM 175 CD2 PHE A 12 -1.560 -4.539 -1.380 1.00 0.00 C ATOM 176 CE1 PHE A 12 -0.045 -2.388 -2.181 1.00 0.00 C ATOM 177 CE2 PHE A 12 -0.144 -4.566 -1.291 1.00 0.00 C ATOM 178 CZ PHE A 12 0.584 -3.490 -1.693 1.00 0.00 C ATOM 0 H PHE A 12 -6.052 -2.901 -2.114 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.250 -2.990 0.112 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -4.093 -4.428 -1.905 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -4.001 -3.019 -2.943 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.961 -1.485 -2.659 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -2.138 -5.394 -1.060 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.533 -1.534 -2.500 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.356 -5.442 -0.904 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.662 -3.511 -1.625 1.00 0.00 H new ATOM 188 N MET A 13 -4.141 -0.397 -1.905 1.00 0.00 N ATOM 189 CA MET A 13 -3.637 0.959 -2.039 1.00 0.00 C ATOM 190 C MET A 13 -3.779 1.729 -0.724 1.00 0.00 C ATOM 191 O MET A 13 -3.061 2.699 -0.488 1.00 0.00 O ATOM 192 CB MET A 13 -4.411 1.685 -3.141 1.00 0.00 C ATOM 193 CG MET A 13 -5.879 1.255 -3.155 1.00 0.00 C ATOM 194 SD MET A 13 -6.907 2.613 -3.690 1.00 0.00 S ATOM 195 CE MET A 13 -6.683 2.494 -5.457 1.00 0.00 C ATOM 0 H MET A 13 -4.777 -0.691 -2.647 1.00 0.00 H new ATOM 0 HA MET A 13 -2.579 0.909 -2.298 1.00 0.00 H new ATOM 0 HB2 MET A 13 -4.345 2.762 -2.987 1.00 0.00 H new ATOM 0 HB3 MET A 13 -3.957 1.473 -4.109 1.00 0.00 H new ATOM 0 HG2 MET A 13 -6.011 0.403 -3.822 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.181 0.930 -2.159 1.00 0.00 H new ATOM 0 HE1 MET A 13 -6.508 3.488 -5.869 1.00 0.00 H new ATOM 0 HE2 MET A 13 -5.826 1.855 -5.673 1.00 0.00 H new ATOM 0 HE3 MET A 13 -7.578 2.066 -5.909 1.00 0.00 H new ATOM 205 N ARG A 14 -4.709 1.266 0.098 1.00 0.00 N ATOM 206 CA ARG A 14 -4.954 1.898 1.383 1.00 0.00 C ATOM 207 C ARG A 14 -4.198 1.162 2.490 1.00 0.00 C ATOM 208 O ARG A 14 -3.492 1.782 3.284 1.00 0.00 O ATOM 209 CB ARG A 14 -6.448 1.910 1.716 1.00 0.00 C ATOM 210 CG ARG A 14 -7.282 2.252 0.480 1.00 0.00 C ATOM 211 CD ARG A 14 -8.776 2.092 0.765 1.00 0.00 C ATOM 212 NE ARG A 14 -9.568 2.606 -0.374 1.00 0.00 N ATOM 213 CZ ARG A 14 -10.883 2.404 -0.528 1.00 0.00 C ATOM 214 NH1 ARG A 14 -11.563 1.696 0.385 1.00 0.00 N ATOM 215 NH2 ARG A 14 -11.519 2.908 -1.594 1.00 0.00 N ATOM 0 H ARG A 14 -5.302 0.460 -0.101 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.600 2.927 1.319 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -6.746 0.935 2.102 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -6.643 2.638 2.504 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.075 3.276 0.169 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.995 1.604 -0.348 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.011 1.042 0.937 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.041 2.631 1.675 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.082 3.149 -1.087 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -11.079 1.312 1.196 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -12.565 1.542 0.268 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -11.002 3.446 -2.289 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -12.521 2.754 -1.710 1.00 0.00 H new ATOM 229 N SER A 15 -4.372 -0.152 2.509 1.00 0.00 N ATOM 230 CA SER A 15 -3.714 -0.980 3.505 1.00 0.00 C ATOM 231 C SER A 15 -2.198 -0.793 3.423 1.00 0.00 C ATOM 232 O SER A 15 -1.474 -1.153 4.350 1.00 0.00 O ATOM 233 CB SER A 15 -4.078 -2.455 3.323 1.00 0.00 C ATOM 234 OG SER A 15 -5.463 -2.696 3.558 1.00 0.00 O ATOM 0 H SER A 15 -4.959 -0.663 1.850 1.00 0.00 H new ATOM 0 HA SER A 15 -4.059 -0.668 4.491 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.822 -2.769 2.311 1.00 0.00 H new ATOM 0 HB3 SER A 15 -3.483 -3.062 4.006 1.00 0.00 H new ATOM 0 HG SER A 15 -5.983 -2.399 2.782 1.00 0.00 H new ATOM 240 N ASP A 16 -1.763 -0.232 2.305 1.00 0.00 N ATOM 241 CA ASP A 16 -0.346 0.006 2.089 1.00 0.00 C ATOM 242 C ASP A 16 -0.031 1.476 2.374 1.00 0.00 C ATOM 243 O ASP A 16 1.120 1.832 2.623 1.00 0.00 O ATOM 244 CB ASP A 16 0.049 -0.290 0.641 1.00 0.00 C ATOM 245 CG ASP A 16 0.750 -1.632 0.423 1.00 0.00 C ATOM 246 OD1 ASP A 16 0.087 -2.664 0.664 1.00 0.00 O ATOM 247 OD2 ASP A 16 1.933 -1.597 0.022 1.00 0.00 O ATOM 0 H ASP A 16 -2.367 0.065 1.539 1.00 0.00 H new ATOM 0 HA ASP A 16 0.211 -0.652 2.756 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.848 -0.261 0.022 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.705 0.507 0.289 1.00 0.00 H new ATOM 252 N ALA A 17 -1.075 2.291 2.327 1.00 0.00 N ATOM 253 CA ALA A 17 -0.924 3.715 2.576 1.00 0.00 C ATOM 254 C ALA A 17 -1.057 3.982 4.077 1.00 0.00 C ATOM 255 O ALA A 17 -1.361 5.101 4.487 1.00 0.00 O ATOM 256 CB ALA A 17 -1.955 4.489 1.752 1.00 0.00 C ATOM 0 H ALA A 17 -2.028 1.993 2.120 1.00 0.00 H new ATOM 0 HA ALA A 17 0.064 4.057 2.267 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -1.842 5.557 1.938 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.799 4.287 0.692 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.959 4.175 2.038 1.00 0.00 H new ATOM 262 N LEU A 18 -0.822 2.936 4.855 1.00 0.00 N ATOM 263 CA LEU A 18 -0.912 3.043 6.301 1.00 0.00 C ATOM 264 C LEU A 18 0.006 2.001 6.943 1.00 0.00 C ATOM 265 O LEU A 18 -0.170 1.649 8.109 1.00 0.00 O ATOM 266 CB LEU A 18 -2.369 2.944 6.756 1.00 0.00 C ATOM 267 CG LEU A 18 -2.862 1.543 7.126 1.00 0.00 C ATOM 268 CD1 LEU A 18 -2.229 0.483 6.224 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.622 1.252 8.609 1.00 0.00 C ATOM 0 H LEU A 18 -0.569 2.010 4.511 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.565 4.021 6.633 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.504 3.595 7.620 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.005 3.333 5.961 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.939 1.505 6.960 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.596 -0.503 6.508 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.494 0.683 5.186 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.145 0.512 6.334 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.981 0.251 8.846 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.555 1.315 8.824 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.158 1.983 9.215 1.00 0.00 H new ATOM 281 N SER A 19 0.964 1.537 6.155 1.00 0.00 N ATOM 282 CA SER A 19 1.910 0.542 6.633 1.00 0.00 C ATOM 283 C SER A 19 3.340 0.987 6.320 1.00 0.00 C ATOM 284 O SER A 19 4.117 1.275 7.229 1.00 0.00 O ATOM 285 CB SER A 19 1.631 -0.826 6.008 1.00 0.00 C ATOM 286 OG SER A 19 0.973 -1.704 6.918 1.00 0.00 O ATOM 0 H SER A 19 1.106 1.831 5.189 1.00 0.00 H new ATOM 0 HA SER A 19 1.794 0.449 7.713 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.016 -0.699 5.117 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.570 -1.276 5.685 1.00 0.00 H new ATOM 0 HG SER A 19 0.811 -2.566 6.481 1.00 0.00 H new ATOM 292 N LYS A 20 3.644 1.029 5.031 1.00 0.00 N ATOM 293 CA LYS A 20 4.967 1.434 4.588 1.00 0.00 C ATOM 294 C LYS A 20 5.109 2.950 4.737 1.00 0.00 C ATOM 295 O LYS A 20 5.434 3.645 3.776 1.00 0.00 O ATOM 296 CB LYS A 20 5.234 0.929 3.168 1.00 0.00 C ATOM 297 CG LYS A 20 4.790 -0.527 3.012 1.00 0.00 C ATOM 298 CD LYS A 20 5.450 -1.418 4.066 1.00 0.00 C ATOM 299 CE LYS A 20 5.875 -2.758 3.462 1.00 0.00 C ATOM 300 NZ LYS A 20 6.179 -3.735 4.531 1.00 0.00 N ATOM 0 H LYS A 20 2.997 0.789 4.280 1.00 0.00 H new ATOM 0 HA LYS A 20 5.734 0.978 5.214 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.703 1.554 2.450 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.297 1.015 2.941 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.706 -0.592 3.103 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.048 -0.885 2.015 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.320 -0.911 4.483 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.756 -1.590 4.889 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.080 -3.144 2.823 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.752 -2.617 2.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.466 -4.639 4.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.952 -3.371 5.124 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.333 -3.882 5.118 1.00 0.00 H new ATOM 314 N HIS A 21 4.857 3.419 5.951 1.00 0.00 N ATOM 315 CA HIS A 21 4.953 4.840 6.239 1.00 0.00 C ATOM 316 C HIS A 21 4.809 5.069 7.745 1.00 0.00 C ATOM 317 O HIS A 21 5.497 5.914 8.316 1.00 0.00 O ATOM 318 CB HIS A 21 3.932 5.630 5.418 1.00 0.00 C ATOM 319 CG HIS A 21 2.760 6.140 6.223 1.00 0.00 C ATOM 320 ND1 HIS A 21 2.718 6.815 7.407 1.00 0.00 N flip ATOM 321 CD2 HIS A 21 1.446 5.970 5.823 1.00 0.00 C flip ATOM 322 CE1 HIS A 21 1.447 7.046 7.714 1.00 0.00 C flip ATOM 323 NE2 HIS A 21 0.657 6.523 6.733 1.00 0.00 N flip ATOM 0 H HIS A 21 4.587 2.840 6.746 1.00 0.00 H new ATOM 0 HA HIS A 21 5.935 5.210 5.943 1.00 0.00 H new ATOM 0 HB2 HIS A 21 4.434 6.477 4.950 1.00 0.00 H new ATOM 0 HB3 HIS A 21 3.559 4.996 4.614 1.00 0.00 H new ATOM 0 HD2 HIS A 21 1.119 5.471 4.922 1.00 0.00 H new ATOM 0 HE1 HIS A 21 1.097 7.563 8.595 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -0.362 6.552 6.705 1.00 0.00 H new ATOM 332 N ILE A 22 3.910 4.302 8.344 1.00 0.00 N ATOM 333 CA ILE A 22 3.667 4.411 9.773 1.00 0.00 C ATOM 334 C ILE A 22 4.356 3.251 10.493 1.00 0.00 C ATOM 335 O ILE A 22 4.523 3.283 11.711 1.00 0.00 O ATOM 336 CB ILE A 22 2.166 4.505 10.055 1.00 0.00 C ATOM 337 CG1 ILE A 22 1.807 3.788 11.358 1.00 0.00 C ATOM 338 CG2 ILE A 22 1.351 3.983 8.870 1.00 0.00 C ATOM 339 CD1 ILE A 22 1.783 2.271 11.160 1.00 0.00 C ATOM 0 H ILE A 22 3.341 3.603 7.866 1.00 0.00 H new ATOM 0 HA ILE A 22 4.100 5.332 10.164 1.00 0.00 H new ATOM 0 HB ILE A 22 1.908 5.556 10.184 1.00 0.00 H new ATOM 0 HG12 ILE A 22 2.531 4.046 12.131 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.832 4.128 11.708 1.00 0.00 H new ATOM 0 HG21 ILE A 22 0.288 4.061 9.097 1.00 0.00 H new ATOM 0 HG22 ILE A 22 1.577 4.576 7.984 1.00 0.00 H new ATOM 0 HG23 ILE A 22 1.606 2.940 8.684 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.525 1.785 12.101 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.041 2.014 10.404 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.766 1.931 10.834 1.00 0.00 H new ATOM 351 N LYS A 23 4.739 2.253 9.709 1.00 0.00 N ATOM 352 CA LYS A 23 5.407 1.085 10.257 1.00 0.00 C ATOM 353 C LYS A 23 6.904 1.373 10.389 1.00 0.00 C ATOM 354 O LYS A 23 7.688 0.475 10.690 1.00 0.00 O ATOM 355 CB LYS A 23 5.091 -0.155 9.418 1.00 0.00 C ATOM 356 CG LYS A 23 3.589 -0.448 9.417 1.00 0.00 C ATOM 357 CD LYS A 23 3.148 -1.056 10.750 1.00 0.00 C ATOM 358 CE LYS A 23 1.736 -1.637 10.647 1.00 0.00 C ATOM 359 NZ LYS A 23 0.920 -1.224 11.811 1.00 0.00 N ATOM 0 H LYS A 23 4.599 2.230 8.699 1.00 0.00 H new ATOM 0 HA LYS A 23 5.035 0.868 11.258 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.436 -0.004 8.395 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.633 -1.014 9.814 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.035 0.473 9.232 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.349 -1.133 8.604 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.847 -1.839 11.046 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.176 -0.294 11.528 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.263 -1.298 9.725 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.786 -2.725 10.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.013 -1.733 11.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.430 -1.448 12.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.743 -0.200 11.765 1.00 0.00 H new ATOM 373 N THR A 24 7.254 2.630 10.157 1.00 0.00 N ATOM 374 CA THR A 24 8.643 3.048 10.246 1.00 0.00 C ATOM 375 C THR A 24 8.763 4.554 10.006 1.00 0.00 C ATOM 376 O THR A 24 8.498 5.034 8.905 1.00 0.00 O ATOM 377 CB THR A 24 9.454 2.208 9.257 1.00 0.00 C ATOM 378 OG1 THR A 24 10.801 2.620 9.473 1.00 0.00 O ATOM 379 CG2 THR A 24 9.177 2.589 7.801 1.00 0.00 C ATOM 0 H THR A 24 6.600 3.372 9.908 1.00 0.00 H new ATOM 0 HA THR A 24 9.044 2.877 11.245 1.00 0.00 H new ATOM 0 HB THR A 24 9.227 1.152 9.406 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.256 2.716 8.610 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.777 1.963 7.141 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.120 2.439 7.581 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.436 3.636 7.643 1.00 0.00 H new ATOM 387 N ALA A 25 9.164 5.258 11.055 1.00 0.00 N ATOM 388 CA ALA A 25 9.322 6.700 10.972 1.00 0.00 C ATOM 389 C ALA A 25 10.769 7.029 10.597 1.00 0.00 C ATOM 390 O ALA A 25 11.535 7.511 11.429 1.00 0.00 O ATOM 391 CB ALA A 25 8.905 7.336 12.299 1.00 0.00 C ATOM 0 H ALA A 25 9.384 4.856 11.966 1.00 0.00 H new ATOM 0 HA ALA A 25 8.678 7.113 10.196 1.00 0.00 H new ATOM 0 HB1 ALA A 25 9.023 8.418 12.237 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.862 7.096 12.505 1.00 0.00 H new ATOM 0 HB3 ALA A 25 9.532 6.948 13.102 1.00 0.00 H new ATOM 397 N PHE A 26 11.099 6.755 9.343 1.00 0.00 N ATOM 398 CA PHE A 26 12.439 7.015 8.848 1.00 0.00 C ATOM 399 C PHE A 26 12.486 6.929 7.321 1.00 0.00 C ATOM 400 O PHE A 26 11.449 6.971 6.661 1.00 0.00 O ATOM 401 CB PHE A 26 13.351 5.937 9.436 1.00 0.00 C ATOM 402 CG PHE A 26 13.203 4.567 8.770 1.00 0.00 C ATOM 403 CD1 PHE A 26 12.162 4.328 7.929 1.00 0.00 C ATOM 404 CD2 PHE A 26 14.114 3.588 9.020 1.00 0.00 C ATOM 405 CE1 PHE A 26 12.025 3.057 7.311 1.00 0.00 C ATOM 406 CE2 PHE A 26 13.977 2.316 8.403 1.00 0.00 C ATOM 407 CZ PHE A 26 12.935 2.078 7.561 1.00 0.00 C ATOM 0 H PHE A 26 10.461 6.355 8.655 1.00 0.00 H new ATOM 0 HA PHE A 26 12.754 8.017 9.139 1.00 0.00 H new ATOM 0 HB2 PHE A 26 14.387 6.263 9.346 1.00 0.00 H new ATOM 0 HB3 PHE A 26 13.139 5.837 10.501 1.00 0.00 H new ATOM 0 HD1 PHE A 26 11.439 5.105 7.731 1.00 0.00 H new ATOM 0 HD2 PHE A 26 14.941 3.778 9.688 1.00 0.00 H new ATOM 0 HE1 PHE A 26 11.198 2.868 6.642 1.00 0.00 H new ATOM 0 HE2 PHE A 26 14.699 1.538 8.602 1.00 0.00 H new ATOM 0 HZ PHE A 26 12.831 1.111 7.091 1.00 0.00 H new ATOM 417 N ILE A 27 13.700 6.811 6.804 1.00 0.00 N ATOM 418 CA ILE A 27 13.896 6.719 5.367 1.00 0.00 C ATOM 419 C ILE A 27 14.848 5.561 5.060 1.00 0.00 C ATOM 420 O ILE A 27 16.066 5.719 5.129 1.00 0.00 O ATOM 421 CB ILE A 27 14.360 8.063 4.803 1.00 0.00 C ATOM 422 CG1 ILE A 27 14.880 7.907 3.372 1.00 0.00 C ATOM 423 CG2 ILE A 27 15.396 8.715 5.720 1.00 0.00 C ATOM 424 CD1 ILE A 27 14.102 8.802 2.405 1.00 0.00 C ATOM 0 H ILE A 27 14.558 6.777 7.354 1.00 0.00 H new ATOM 0 HA ILE A 27 12.953 6.498 4.867 1.00 0.00 H new ATOM 0 HB ILE A 27 13.500 8.731 4.763 1.00 0.00 H new ATOM 0 HG12 ILE A 27 15.939 8.162 3.336 1.00 0.00 H new ATOM 0 HG13 ILE A 27 14.792 6.866 3.061 1.00 0.00 H new ATOM 0 HG21 ILE A 27 15.709 9.669 5.295 1.00 0.00 H new ATOM 0 HG22 ILE A 27 14.957 8.882 6.704 1.00 0.00 H new ATOM 0 HG23 ILE A 27 16.261 8.059 5.815 1.00 0.00 H new ATOM 0 HD11 ILE A 27 14.492 8.672 1.395 1.00 0.00 H new ATOM 0 HD12 ILE A 27 13.047 8.529 2.425 1.00 0.00 H new ATOM 0 HD13 ILE A 27 14.212 9.844 2.705 1.00 0.00 H new ATOM 436 N VAL A 28 14.256 4.423 4.727 1.00 0.00 N ATOM 437 CA VAL A 28 15.036 3.239 4.409 1.00 0.00 C ATOM 438 C VAL A 28 14.121 2.185 3.783 1.00 0.00 C ATOM 439 O VAL A 28 14.489 1.544 2.799 1.00 0.00 O ATOM 440 CB VAL A 28 15.759 2.737 5.660 1.00 0.00 C ATOM 441 CG1 VAL A 28 16.005 1.229 5.582 1.00 0.00 C ATOM 442 CG2 VAL A 28 17.069 3.497 5.879 1.00 0.00 C ATOM 0 H VAL A 28 13.246 4.296 4.671 1.00 0.00 H new ATOM 0 HA VAL A 28 15.808 3.475 3.677 1.00 0.00 H new ATOM 0 HB VAL A 28 15.115 2.927 6.519 1.00 0.00 H new ATOM 0 HG11 VAL A 28 16.520 0.897 6.483 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.051 0.709 5.497 1.00 0.00 H new ATOM 0 HG13 VAL A 28 16.619 1.005 4.710 1.00 0.00 H new ATOM 0 HG21 VAL A 28 17.563 3.120 6.775 1.00 0.00 H new ATOM 0 HG22 VAL A 28 17.721 3.353 5.018 1.00 0.00 H new ATOM 0 HG23 VAL A 28 16.857 4.559 6.001 1.00 0.00 H new ATOM 452 N VAL A 29 12.947 2.037 4.379 1.00 0.00 N ATOM 453 CA VAL A 29 11.977 1.071 3.892 1.00 0.00 C ATOM 454 C VAL A 29 10.565 1.617 4.112 1.00 0.00 C ATOM 455 O VAL A 29 9.592 0.865 4.082 1.00 0.00 O ATOM 456 CB VAL A 29 12.205 -0.284 4.564 1.00 0.00 C ATOM 457 CG1 VAL A 29 11.081 -1.263 4.220 1.00 0.00 C ATOM 458 CG2 VAL A 29 13.570 -0.861 4.185 1.00 0.00 C ATOM 0 H VAL A 29 12.646 2.570 5.195 1.00 0.00 H new ATOM 0 HA VAL A 29 12.101 0.912 2.821 1.00 0.00 H new ATOM 0 HB VAL A 29 12.195 -0.129 5.643 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.268 -2.218 4.710 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.129 -0.859 4.563 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.045 -1.410 3.141 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.707 -1.824 4.676 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.621 -0.994 3.104 1.00 0.00 H new ATOM 0 HG23 VAL A 29 14.356 -0.176 4.504 1.00 0.00 H new ATOM 468 N ALA A 30 10.497 2.923 4.328 1.00 0.00 N ATOM 469 CA ALA A 30 9.220 3.579 4.553 1.00 0.00 C ATOM 470 C ALA A 30 8.638 4.027 3.211 1.00 0.00 C ATOM 471 O ALA A 30 8.116 5.135 3.095 1.00 0.00 O ATOM 472 CB ALA A 30 9.409 4.745 5.525 1.00 0.00 C ATOM 0 H ALA A 30 11.306 3.544 4.352 1.00 0.00 H new ATOM 0 HA ALA A 30 8.509 2.889 5.007 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.451 5.237 5.694 1.00 0.00 H new ATOM 0 HB2 ALA A 30 9.796 4.370 6.472 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.115 5.460 5.102 1.00 0.00 H new