USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=5 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= -0.211 (180deg=-2.4) USER MOD Single : A 15 SER OG : rot 180:sc= 0 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= -5.05! C(o=-7.1!,f=-5!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -149:sc= 1.92! USER MOD ----------------------------------------------------------------- ATOM 108 N PRO A 9 -8.247 -3.214 -3.815 1.00 0.00 N ATOM 109 CA PRO A 9 -9.485 -2.457 -3.749 1.00 0.00 C ATOM 110 C PRO A 9 -9.219 -1.004 -3.353 1.00 0.00 C ATOM 111 O PRO A 9 -8.086 -0.532 -3.435 1.00 0.00 O ATOM 112 CB PRO A 9 -10.347 -3.200 -2.741 1.00 0.00 C ATOM 113 CG PRO A 9 -9.393 -4.070 -1.938 1.00 0.00 C ATOM 114 CD PRO A 9 -8.067 -4.114 -2.679 1.00 0.00 C ATOM 0 HA PRO A 9 -9.990 -2.391 -4.713 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -10.879 -2.503 -2.093 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -11.100 -3.807 -3.243 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -9.257 -3.663 -0.936 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -9.799 -5.075 -1.822 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -7.246 -3.787 -2.041 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.831 -5.126 -3.009 1.00 0.00 H new ATOM 122 N LYS A 10 -10.282 -0.335 -2.932 1.00 0.00 N ATOM 123 CA LYS A 10 -10.178 1.056 -2.522 1.00 0.00 C ATOM 124 C LYS A 10 -10.151 1.132 -0.994 1.00 0.00 C ATOM 125 O LYS A 10 -10.123 2.222 -0.424 1.00 0.00 O ATOM 126 CB LYS A 10 -11.292 1.887 -3.160 1.00 0.00 C ATOM 127 CG LYS A 10 -10.719 3.103 -3.891 1.00 0.00 C ATOM 128 CD LYS A 10 -11.573 4.347 -3.638 1.00 0.00 C ATOM 129 CE LYS A 10 -12.301 4.782 -4.911 1.00 0.00 C ATOM 130 NZ LYS A 10 -12.977 6.082 -4.704 1.00 0.00 N ATOM 0 H LYS A 10 -11.220 -0.730 -2.866 1.00 0.00 H new ATOM 0 HA LYS A 10 -9.244 1.490 -2.879 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -11.856 1.270 -3.860 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -11.991 2.216 -2.391 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.697 3.285 -3.557 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.673 2.900 -4.961 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -12.300 4.140 -2.852 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.941 5.160 -3.281 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.591 4.862 -5.734 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.033 4.026 -5.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.466 6.362 -5.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.669 5.994 -3.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.271 6.804 -4.455 1.00 0.00 H new ATOM 144 N ARG A 11 -10.161 -0.039 -0.375 1.00 0.00 N ATOM 145 CA ARG A 11 -10.138 -0.118 1.076 1.00 0.00 C ATOM 146 C ARG A 11 -8.757 -0.560 1.562 1.00 0.00 C ATOM 147 O ARG A 11 -8.281 -0.097 2.598 1.00 0.00 O ATOM 148 CB ARG A 11 -11.191 -1.102 1.591 1.00 0.00 C ATOM 149 CG ARG A 11 -12.525 -0.905 0.867 1.00 0.00 C ATOM 150 CD ARG A 11 -13.331 -2.206 0.840 1.00 0.00 C ATOM 151 NE ARG A 11 -12.477 -3.321 0.373 1.00 0.00 N ATOM 152 CZ ARG A 11 -12.803 -4.615 0.486 1.00 0.00 C ATOM 153 NH1 ARG A 11 -13.966 -4.966 1.052 1.00 0.00 N ATOM 154 NH2 ARG A 11 -11.966 -5.559 0.034 1.00 0.00 N ATOM 0 H ARG A 11 -10.185 -0.941 -0.851 1.00 0.00 H new ATOM 0 HA ARG A 11 -10.363 0.875 1.465 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.841 -2.124 1.445 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -11.331 -0.963 2.663 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -13.102 -0.126 1.365 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -12.343 -0.564 -0.152 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -13.717 -2.425 1.836 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -14.192 -2.096 0.181 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.584 -3.089 -0.062 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -14.603 -4.248 1.397 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.214 -5.952 1.138 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.081 -5.292 -0.396 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.214 -6.545 0.120 1.00 0.00 H new ATOM 168 N PHE A 12 -8.151 -1.451 0.791 1.00 0.00 N ATOM 169 CA PHE A 12 -6.833 -1.961 1.130 1.00 0.00 C ATOM 170 C PHE A 12 -5.766 -0.876 0.966 1.00 0.00 C ATOM 171 O PHE A 12 -4.884 -0.735 1.811 1.00 0.00 O ATOM 172 CB PHE A 12 -6.533 -3.105 0.159 1.00 0.00 C ATOM 173 CG PHE A 12 -5.508 -4.113 0.683 1.00 0.00 C ATOM 174 CD1 PHE A 12 -5.716 -4.739 1.873 1.00 0.00 C ATOM 175 CD2 PHE A 12 -4.388 -4.382 -0.040 1.00 0.00 C ATOM 176 CE1 PHE A 12 -4.765 -5.674 2.359 1.00 0.00 C ATOM 177 CE2 PHE A 12 -3.437 -5.318 0.447 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.645 -5.944 1.636 1.00 0.00 C ATOM 0 H PHE A 12 -8.548 -1.833 -0.067 1.00 0.00 H new ATOM 0 HA PHE A 12 -6.818 -2.293 2.168 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -7.461 -3.630 -0.066 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.169 -2.686 -0.779 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.605 -4.524 2.448 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.222 -3.884 -0.984 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.931 -6.171 3.303 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.548 -5.533 -0.128 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.921 -6.655 2.006 1.00 0.00 H new ATOM 188 N MET A 13 -5.883 -0.137 -0.128 1.00 0.00 N ATOM 189 CA MET A 13 -4.940 0.931 -0.413 1.00 0.00 C ATOM 190 C MET A 13 -4.738 1.826 0.811 1.00 0.00 C ATOM 191 O MET A 13 -3.716 2.501 0.929 1.00 0.00 O ATOM 192 CB MET A 13 -5.459 1.772 -1.581 1.00 0.00 C ATOM 193 CG MET A 13 -6.983 1.900 -1.529 1.00 0.00 C ATOM 194 SD MET A 13 -7.486 3.475 -2.201 1.00 0.00 S ATOM 195 CE MET A 13 -6.835 4.568 -0.949 1.00 0.00 C ATOM 0 H MET A 13 -6.616 -0.257 -0.827 1.00 0.00 H new ATOM 0 HA MET A 13 -3.981 0.483 -0.674 1.00 0.00 H new ATOM 0 HB2 MET A 13 -5.006 2.763 -1.550 1.00 0.00 H new ATOM 0 HB3 MET A 13 -5.161 1.314 -2.524 1.00 0.00 H new ATOM 0 HG2 MET A 13 -7.444 1.090 -2.095 1.00 0.00 H new ATOM 0 HG3 MET A 13 -7.329 1.807 -0.500 1.00 0.00 H new ATOM 0 HE1 MET A 13 -7.584 5.319 -0.697 1.00 0.00 H new ATOM 0 HE2 MET A 13 -6.584 3.992 -0.058 1.00 0.00 H new ATOM 0 HE3 MET A 13 -5.939 5.061 -1.327 1.00 0.00 H new ATOM 205 N ARG A 14 -5.727 1.802 1.692 1.00 0.00 N ATOM 206 CA ARG A 14 -5.671 2.603 2.903 1.00 0.00 C ATOM 207 C ARG A 14 -4.852 1.884 3.977 1.00 0.00 C ATOM 208 O ARG A 14 -3.955 2.474 4.576 1.00 0.00 O ATOM 209 CB ARG A 14 -7.075 2.883 3.444 1.00 0.00 C ATOM 210 CG ARG A 14 -8.020 3.312 2.320 1.00 0.00 C ATOM 211 CD ARG A 14 -9.471 3.341 2.804 1.00 0.00 C ATOM 212 NE ARG A 14 -10.313 4.080 1.837 1.00 0.00 N ATOM 213 CZ ARG A 14 -11.574 4.463 2.078 1.00 0.00 C ATOM 214 NH1 ARG A 14 -12.147 4.180 3.256 1.00 0.00 N ATOM 215 NH2 ARG A 14 -12.263 5.130 1.141 1.00 0.00 N ATOM 0 H ARG A 14 -6.572 1.240 1.591 1.00 0.00 H new ATOM 0 HA ARG A 14 -5.195 3.551 2.652 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -7.466 1.990 3.931 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.027 3.665 4.202 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -7.734 4.299 1.957 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -7.927 2.624 1.480 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -9.844 2.324 2.921 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -9.527 3.815 3.784 1.00 0.00 H new ATOM 0 HE ARG A 14 -9.908 4.312 0.930 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -11.623 3.673 3.969 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -13.107 4.472 3.439 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -11.827 5.346 0.244 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -13.223 5.421 1.325 1.00 0.00 H new ATOM 229 N SER A 15 -5.191 0.621 4.188 1.00 0.00 N ATOM 230 CA SER A 15 -4.499 -0.185 5.179 1.00 0.00 C ATOM 231 C SER A 15 -3.014 -0.290 4.823 1.00 0.00 C ATOM 232 O SER A 15 -2.201 -0.696 5.652 1.00 0.00 O ATOM 233 CB SER A 15 -5.119 -1.579 5.287 1.00 0.00 C ATOM 234 OG SER A 15 -5.554 -1.868 6.613 1.00 0.00 O ATOM 0 H SER A 15 -5.937 0.136 3.689 1.00 0.00 H new ATOM 0 HA SER A 15 -4.601 0.303 6.148 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.965 -1.654 4.604 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.389 -2.326 4.974 1.00 0.00 H new ATOM 0 HG SER A 15 -5.945 -2.766 6.640 1.00 0.00 H new ATOM 240 N ASP A 16 -2.706 0.082 3.589 1.00 0.00 N ATOM 241 CA ASP A 16 -1.334 0.034 3.114 1.00 0.00 C ATOM 242 C ASP A 16 -0.785 1.458 3.012 1.00 0.00 C ATOM 243 O ASP A 16 0.429 1.660 2.996 1.00 0.00 O ATOM 244 CB ASP A 16 -1.255 -0.604 1.725 1.00 0.00 C ATOM 245 CG ASP A 16 -0.761 -2.052 1.706 1.00 0.00 C ATOM 246 OD1 ASP A 16 -1.179 -2.805 2.612 1.00 0.00 O ATOM 247 OD2 ASP A 16 0.023 -2.372 0.787 1.00 0.00 O ATOM 0 H ASP A 16 -3.383 0.418 2.904 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.753 -0.561 3.818 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.244 -0.567 1.268 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.593 -0.002 1.102 1.00 0.00 H new ATOM 252 N ALA A 17 -1.704 2.410 2.946 1.00 0.00 N ATOM 253 CA ALA A 17 -1.326 3.810 2.847 1.00 0.00 C ATOM 254 C ALA A 17 -1.141 4.385 4.252 1.00 0.00 C ATOM 255 O ALA A 17 -1.233 5.596 4.449 1.00 0.00 O ATOM 256 CB ALA A 17 -2.384 4.568 2.041 1.00 0.00 C ATOM 0 H ALA A 17 -2.710 2.240 2.959 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.377 3.915 2.321 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -2.101 5.618 1.966 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -2.456 4.140 1.041 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -3.349 4.487 2.541 1.00 0.00 H new ATOM 262 N LEU A 18 -0.882 3.489 5.194 1.00 0.00 N ATOM 263 CA LEU A 18 -0.682 3.893 6.575 1.00 0.00 C ATOM 264 C LEU A 18 0.150 2.831 7.297 1.00 0.00 C ATOM 265 O LEU A 18 0.105 2.728 8.522 1.00 0.00 O ATOM 266 CB LEU A 18 -2.025 4.183 7.248 1.00 0.00 C ATOM 267 CG LEU A 18 -2.676 3.009 7.983 1.00 0.00 C ATOM 268 CD1 LEU A 18 -2.383 1.687 7.271 1.00 0.00 C ATOM 269 CD2 LEU A 18 -2.248 2.976 9.451 1.00 0.00 C ATOM 0 H LEU A 18 -0.806 2.486 5.028 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.120 4.826 6.621 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.884 4.997 7.959 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.720 4.540 6.488 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.756 3.152 7.966 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.857 0.869 7.813 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.777 1.725 6.256 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.306 1.523 7.236 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.725 2.132 9.950 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.165 2.869 9.512 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.549 3.903 9.939 1.00 0.00 H new ATOM 281 N SER A 19 0.890 2.067 6.507 1.00 0.00 N ATOM 282 CA SER A 19 1.731 1.017 7.055 1.00 0.00 C ATOM 283 C SER A 19 3.121 1.073 6.417 1.00 0.00 C ATOM 284 O SER A 19 4.099 1.416 7.080 1.00 0.00 O ATOM 285 CB SER A 19 1.103 -0.361 6.838 1.00 0.00 C ATOM 286 OG SER A 19 0.434 -0.832 8.005 1.00 0.00 O ATOM 0 H SER A 19 0.924 2.154 5.491 1.00 0.00 H new ATOM 0 HA SER A 19 1.824 1.179 8.129 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.396 -0.311 6.010 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.878 -1.072 6.553 1.00 0.00 H new ATOM 0 HG SER A 19 0.045 -1.713 7.826 1.00 0.00 H new ATOM 292 N LYS A 20 3.164 0.730 5.138 1.00 0.00 N ATOM 293 CA LYS A 20 4.418 0.737 4.404 1.00 0.00 C ATOM 294 C LYS A 20 4.839 2.183 4.136 1.00 0.00 C ATOM 295 O LYS A 20 5.080 2.561 2.990 1.00 0.00 O ATOM 296 CB LYS A 20 4.302 -0.114 3.137 1.00 0.00 C ATOM 297 CG LYS A 20 3.521 -1.401 3.412 1.00 0.00 C ATOM 298 CD LYS A 20 4.039 -2.099 4.671 1.00 0.00 C ATOM 299 CE LYS A 20 3.993 -3.620 4.513 1.00 0.00 C ATOM 300 NZ LYS A 20 5.339 -4.151 4.205 1.00 0.00 N ATOM 0 H LYS A 20 2.351 0.446 4.591 1.00 0.00 H new ATOM 0 HA LYS A 20 5.209 0.279 4.997 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.804 0.458 2.354 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.297 -0.360 2.767 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.462 -1.170 3.530 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.608 -2.073 2.558 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.062 -1.782 4.872 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.438 -1.801 5.530 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.617 -4.075 5.429 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.299 -3.888 3.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.289 -5.185 4.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.684 -3.730 3.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.992 -3.912 4.979 1.00 0.00 H new ATOM 314 N HIS A 21 4.915 2.953 5.212 1.00 0.00 N ATOM 315 CA HIS A 21 5.303 4.349 5.107 1.00 0.00 C ATOM 316 C HIS A 21 5.480 4.939 6.508 1.00 0.00 C ATOM 317 O HIS A 21 6.396 5.725 6.743 1.00 0.00 O ATOM 318 CB HIS A 21 4.298 5.130 4.258 1.00 0.00 C ATOM 319 CG HIS A 21 3.443 6.092 5.048 1.00 0.00 C ATOM 320 ND1 HIS A 21 3.783 7.023 5.985 1.00 0.00 N flip ATOM 321 CD2 HIS A 21 2.068 6.161 4.909 1.00 0.00 C flip ATOM 322 CE1 HIS A 21 2.676 7.628 6.396 1.00 0.00 C flip ATOM 323 NE2 HIS A 21 1.611 7.095 5.730 1.00 0.00 N flip ATOM 0 H HIS A 21 4.714 2.636 6.161 1.00 0.00 H new ATOM 0 HA HIS A 21 6.262 4.426 4.594 1.00 0.00 H new ATOM 0 HB2 HIS A 21 4.839 5.686 3.492 1.00 0.00 H new ATOM 0 HB3 HIS A 21 3.649 4.424 3.740 1.00 0.00 H new ATOM 0 HD2 HIS A 21 1.469 5.556 4.244 1.00 0.00 H new ATOM 0 HE1 HIS A 21 2.626 8.413 7.136 1.00 0.00 H new ATOM 0 HE2 HIS A 21 0.635 7.368 5.844 1.00 0.00 H new ATOM 332 N ILE A 22 4.588 4.536 7.402 1.00 0.00 N ATOM 333 CA ILE A 22 4.634 5.015 8.773 1.00 0.00 C ATOM 334 C ILE A 22 5.155 3.899 9.681 1.00 0.00 C ATOM 335 O ILE A 22 5.422 4.127 10.860 1.00 0.00 O ATOM 336 CB ILE A 22 3.270 5.565 9.194 1.00 0.00 C ATOM 337 CG1 ILE A 22 2.995 5.274 10.671 1.00 0.00 C ATOM 338 CG2 ILE A 22 2.160 5.031 8.288 1.00 0.00 C ATOM 339 CD1 ILE A 22 2.662 3.796 10.886 1.00 0.00 C ATOM 0 H ILE A 22 3.830 3.883 7.203 1.00 0.00 H new ATOM 0 HA ILE A 22 5.329 5.850 8.862 1.00 0.00 H new ATOM 0 HB ILE A 22 3.287 6.649 9.077 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.867 5.545 11.267 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.167 5.891 11.019 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.201 5.438 8.609 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.355 5.331 7.258 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.132 3.943 8.350 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.471 3.616 11.944 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.776 3.535 10.308 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.502 3.183 10.560 1.00 0.00 H new ATOM 351 N LYS A 23 5.283 2.716 9.097 1.00 0.00 N ATOM 352 CA LYS A 23 5.767 1.564 9.839 1.00 0.00 C ATOM 353 C LYS A 23 7.296 1.602 9.890 1.00 0.00 C ATOM 354 O LYS A 23 7.928 0.657 10.360 1.00 0.00 O ATOM 355 CB LYS A 23 5.204 0.271 9.247 1.00 0.00 C ATOM 356 CG LYS A 23 3.678 0.235 9.360 1.00 0.00 C ATOM 357 CD LYS A 23 3.237 -0.585 10.575 1.00 0.00 C ATOM 358 CE LYS A 23 2.943 0.323 11.771 1.00 0.00 C ATOM 359 NZ LYS A 23 1.750 -0.158 12.504 1.00 0.00 N ATOM 0 H LYS A 23 5.060 2.531 8.119 1.00 0.00 H new ATOM 0 HA LYS A 23 5.412 1.597 10.869 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.497 0.188 8.200 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.631 -0.587 9.766 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.292 1.251 9.443 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.253 -0.195 8.453 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.347 -1.163 10.325 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.017 -1.299 10.839 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.804 0.345 12.439 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.780 1.345 11.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.563 0.469 13.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.927 -0.156 11.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.920 -1.125 12.847 1.00 0.00 H new ATOM 373 N THR A 24 7.846 2.704 9.402 1.00 0.00 N ATOM 374 CA THR A 24 9.288 2.877 9.386 1.00 0.00 C ATOM 375 C THR A 24 9.647 4.362 9.312 1.00 0.00 C ATOM 376 O THR A 24 9.146 5.166 10.098 1.00 0.00 O ATOM 377 CB THR A 24 9.851 2.057 8.223 1.00 0.00 C ATOM 378 OG1 THR A 24 11.234 2.399 8.194 1.00 0.00 O ATOM 379 CG2 THR A 24 9.322 2.527 6.866 1.00 0.00 C ATOM 0 H THR A 24 7.318 3.486 9.015 1.00 0.00 H new ATOM 0 HA THR A 24 9.739 2.512 10.308 1.00 0.00 H new ATOM 0 HB THR A 24 9.601 1.006 8.366 1.00 0.00 H new ATOM 0 HG1 THR A 24 11.563 2.354 7.272 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.752 1.913 6.075 1.00 0.00 H new ATOM 0 HG22 THR A 24 8.236 2.435 6.847 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.601 3.569 6.708 1.00 0.00 H new ATOM 387 N ALA A 25 10.511 4.683 8.360 1.00 0.00 N ATOM 388 CA ALA A 25 10.942 6.058 8.173 1.00 0.00 C ATOM 389 C ALA A 25 12.148 6.086 7.232 1.00 0.00 C ATOM 390 O ALA A 25 13.252 6.439 7.643 1.00 0.00 O ATOM 391 CB ALA A 25 11.249 6.687 9.534 1.00 0.00 C ATOM 0 H ALA A 25 10.924 4.014 7.710 1.00 0.00 H new ATOM 0 HA ALA A 25 10.151 6.649 7.712 1.00 0.00 H new ATOM 0 HB1 ALA A 25 11.572 7.718 9.394 1.00 0.00 H new ATOM 0 HB2 ALA A 25 10.352 6.669 10.154 1.00 0.00 H new ATOM 0 HB3 ALA A 25 12.041 6.122 10.025 1.00 0.00 H new ATOM 397 N PHE A 26 11.896 5.710 5.987 1.00 0.00 N ATOM 398 CA PHE A 26 12.947 5.688 4.984 1.00 0.00 C ATOM 399 C PHE A 26 12.407 5.212 3.634 1.00 0.00 C ATOM 400 O PHE A 26 11.206 5.289 3.380 1.00 0.00 O ATOM 401 CB PHE A 26 14.009 4.700 5.472 1.00 0.00 C ATOM 402 CG PHE A 26 13.544 3.243 5.487 1.00 0.00 C ATOM 403 CD1 PHE A 26 12.235 2.945 5.267 1.00 0.00 C ATOM 404 CD2 PHE A 26 14.439 2.246 5.721 1.00 0.00 C ATOM 405 CE1 PHE A 26 11.803 1.592 5.281 1.00 0.00 C ATOM 406 CE2 PHE A 26 14.007 0.893 5.736 1.00 0.00 C ATOM 407 CZ PHE A 26 12.698 0.595 5.515 1.00 0.00 C ATOM 0 H PHE A 26 10.979 5.418 5.650 1.00 0.00 H new ATOM 0 HA PHE A 26 13.354 6.690 4.849 1.00 0.00 H new ATOM 0 HB2 PHE A 26 14.888 4.783 4.834 1.00 0.00 H new ATOM 0 HB3 PHE A 26 14.318 4.982 6.478 1.00 0.00 H new ATOM 0 HD1 PHE A 26 11.524 3.737 5.082 1.00 0.00 H new ATOM 0 HD2 PHE A 26 15.478 2.483 5.895 1.00 0.00 H new ATOM 0 HE1 PHE A 26 10.764 1.355 5.106 1.00 0.00 H new ATOM 0 HE2 PHE A 26 14.717 0.101 5.923 1.00 0.00 H new ATOM 0 HZ PHE A 26 12.369 -0.434 5.525 1.00 0.00 H new ATOM 417 N ILE A 27 13.321 4.730 2.804 1.00 0.00 N ATOM 418 CA ILE A 27 12.951 4.242 1.486 1.00 0.00 C ATOM 419 C ILE A 27 13.531 2.840 1.286 1.00 0.00 C ATOM 420 O ILE A 27 14.661 2.692 0.825 1.00 0.00 O ATOM 421 CB ILE A 27 13.372 5.241 0.407 1.00 0.00 C ATOM 422 CG1 ILE A 27 14.883 5.191 0.172 1.00 0.00 C ATOM 423 CG2 ILE A 27 12.893 6.653 0.750 1.00 0.00 C ATOM 424 CD1 ILE A 27 15.217 4.370 -1.075 1.00 0.00 C ATOM 0 H ILE A 27 14.316 4.667 3.019 1.00 0.00 H new ATOM 0 HA ILE A 27 11.868 4.155 1.402 1.00 0.00 H new ATOM 0 HB ILE A 27 12.891 4.955 -0.528 1.00 0.00 H new ATOM 0 HG12 ILE A 27 15.271 6.203 0.060 1.00 0.00 H new ATOM 0 HG13 ILE A 27 15.376 4.755 1.041 1.00 0.00 H new ATOM 0 HG21 ILE A 27 13.206 7.344 -0.033 1.00 0.00 H new ATOM 0 HG22 ILE A 27 11.806 6.660 0.827 1.00 0.00 H new ATOM 0 HG23 ILE A 27 13.326 6.963 1.701 1.00 0.00 H new ATOM 0 HD11 ILE A 27 16.297 4.350 -1.219 1.00 0.00 H new ATOM 0 HD12 ILE A 27 14.849 3.352 -0.949 1.00 0.00 H new ATOM 0 HD13 ILE A 27 14.743 4.822 -1.946 1.00 0.00 H new ATOM 436 N VAL A 28 12.729 1.847 1.642 1.00 0.00 N ATOM 437 CA VAL A 28 13.148 0.462 1.507 1.00 0.00 C ATOM 438 C VAL A 28 11.932 -0.452 1.666 1.00 0.00 C ATOM 439 O VAL A 28 11.768 -1.410 0.912 1.00 0.00 O ATOM 440 CB VAL A 28 14.264 0.153 2.507 1.00 0.00 C ATOM 441 CG1 VAL A 28 14.264 -1.329 2.887 1.00 0.00 C ATOM 442 CG2 VAL A 28 15.627 0.578 1.957 1.00 0.00 C ATOM 0 H VAL A 28 11.792 1.974 2.024 1.00 0.00 H new ATOM 0 HA VAL A 28 13.561 0.283 0.514 1.00 0.00 H new ATOM 0 HB VAL A 28 14.073 0.731 3.411 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.067 -1.522 3.599 1.00 0.00 H new ATOM 0 HG12 VAL A 28 13.307 -1.588 3.340 1.00 0.00 H new ATOM 0 HG13 VAL A 28 14.418 -1.934 1.993 1.00 0.00 H new ATOM 0 HG21 VAL A 28 16.402 0.347 2.688 1.00 0.00 H new ATOM 0 HG22 VAL A 28 15.829 0.040 1.031 1.00 0.00 H new ATOM 0 HG23 VAL A 28 15.622 1.650 1.760 1.00 0.00 H new ATOM 452 N VAL A 29 11.111 -0.124 2.653 1.00 0.00 N ATOM 453 CA VAL A 29 9.914 -0.904 2.921 1.00 0.00 C ATOM 454 C VAL A 29 8.735 0.043 3.152 1.00 0.00 C ATOM 455 O VAL A 29 7.666 -0.385 3.585 1.00 0.00 O ATOM 456 CB VAL A 29 10.160 -1.852 4.097 1.00 0.00 C ATOM 457 CG1 VAL A 29 8.864 -2.545 4.522 1.00 0.00 C ATOM 458 CG2 VAL A 29 11.244 -2.876 3.758 1.00 0.00 C ATOM 0 H VAL A 29 11.251 0.671 3.277 1.00 0.00 H new ATOM 0 HA VAL A 29 9.665 -1.529 2.064 1.00 0.00 H new ATOM 0 HB VAL A 29 10.514 -1.257 4.939 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.066 -3.213 5.359 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.133 -1.795 4.824 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.468 -3.121 3.686 1.00 0.00 H new ATOM 0 HG21 VAL A 29 11.399 -3.537 4.610 1.00 0.00 H new ATOM 0 HG22 VAL A 29 10.932 -3.464 2.895 1.00 0.00 H new ATOM 0 HG23 VAL A 29 12.175 -2.358 3.527 1.00 0.00 H new ATOM 468 N ALA A 30 8.969 1.312 2.854 1.00 0.00 N ATOM 469 CA ALA A 30 7.939 2.323 3.024 1.00 0.00 C ATOM 470 C ALA A 30 7.306 2.634 1.666 1.00 0.00 C ATOM 471 O ALA A 30 7.518 3.711 1.111 1.00 0.00 O ATOM 472 CB ALA A 30 8.546 3.564 3.683 1.00 0.00 C ATOM 0 H ALA A 30 9.857 1.664 2.496 1.00 0.00 H new ATOM 0 HA ALA A 30 7.148 1.959 3.680 1.00 0.00 H new ATOM 0 HB1 ALA A 30 7.774 4.323 3.811 1.00 0.00 H new ATOM 0 HB2 ALA A 30 8.955 3.295 4.657 1.00 0.00 H new ATOM 0 HB3 ALA A 30 9.342 3.959 3.051 1.00 0.00 H new