USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 367 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 25 TYR OH : rot 150:sc= -1.45 USER MOD Set 1.2: A 45 TYR OH : rot -46:sc= 0.401 USER MOD Set 2.1: A 28 SER OG : rot 92:sc= 0.576 USER MOD Set 2.2: A 44 HIS : no HD1:sc= 0.478 K(o=1.1,f=-0.26) USER MOD Single : A 8 THR OG1 : rot -90:sc= 0.541 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 157:sc= 0.921 (180deg=0.558) USER MOD Single : A 13 LYS NZ :NH3+ 156:sc= 0.601 (180deg=-0.0904) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -167:sc= -0.0239 (180deg=-0.423) USER MOD Single : A 31 SER OG : rot 180:sc= -0.0104 USER MOD Single : A 32 THR OG1 : rot 61:sc= 0.936 USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0.798 (180deg=0.798) USER MOD ----------------------------------------------------------------- ATOM 106 N THR A 8 5.669 -3.240 -7.692 1.00 0.00 N ATOM 107 CA THR A 8 5.092 -4.443 -7.207 1.00 0.00 C ATOM 108 C THR A 8 6.083 -5.106 -6.250 1.00 0.00 C ATOM 109 O THR A 8 7.172 -5.542 -6.657 1.00 0.00 O ATOM 110 CB THR A 8 4.815 -5.364 -8.399 1.00 0.00 C ATOM 111 OG1 THR A 8 4.168 -4.588 -9.429 1.00 0.00 O ATOM 112 CG2 THR A 8 3.911 -6.518 -7.997 1.00 0.00 C ATOM 0 HA THR A 8 4.159 -4.243 -6.680 1.00 0.00 H new ATOM 0 HB THR A 8 5.757 -5.779 -8.758 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.196 -4.630 -9.308 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.730 -7.157 -8.862 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.392 -7.100 -7.210 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.962 -6.126 -7.630 1.00 0.00 H new ATOM 120 N GLY A 9 5.716 -5.169 -4.995 1.00 0.00 N ATOM 121 CA GLY A 9 6.599 -5.710 -3.995 1.00 0.00 C ATOM 122 C GLY A 9 6.906 -4.711 -2.919 1.00 0.00 C ATOM 123 O GLY A 9 7.226 -5.087 -1.791 1.00 0.00 O ATOM 0 H GLY A 9 4.813 -4.853 -4.642 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.144 -6.595 -3.550 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.527 -6.032 -4.467 1.00 0.00 H new ATOM 127 N THR A 10 6.811 -3.439 -3.259 1.00 0.00 N ATOM 128 CA THR A 10 7.035 -2.374 -2.320 1.00 0.00 C ATOM 129 C THR A 10 6.005 -2.445 -1.204 1.00 0.00 C ATOM 130 O THR A 10 4.798 -2.386 -1.442 1.00 0.00 O ATOM 131 CB THR A 10 6.959 -1.022 -3.038 1.00 0.00 C ATOM 132 OG1 THR A 10 7.981 -0.962 -4.051 1.00 0.00 O ATOM 133 CG2 THR A 10 7.111 0.154 -2.081 1.00 0.00 C ATOM 0 H THR A 10 6.575 -3.122 -4.199 1.00 0.00 H new ATOM 0 HA THR A 10 8.028 -2.480 -1.884 1.00 0.00 H new ATOM 0 HB THR A 10 5.970 -0.943 -3.490 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.933 -0.099 -4.513 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.050 1.088 -2.640 1.00 0.00 H new ATOM 0 HG22 THR A 10 6.315 0.123 -1.337 1.00 0.00 H new ATOM 0 HG23 THR A 10 8.077 0.093 -1.580 1.00 0.00 H new ATOM 141 N LYS A 11 6.488 -2.576 -0.014 1.00 0.00 N ATOM 142 CA LYS A 11 5.644 -2.722 1.140 1.00 0.00 C ATOM 143 C LYS A 11 5.472 -1.401 1.828 1.00 0.00 C ATOM 144 O LYS A 11 6.448 -0.728 2.196 1.00 0.00 O ATOM 145 CB LYS A 11 6.059 -3.875 2.117 1.00 0.00 C ATOM 146 CG LYS A 11 7.520 -3.907 2.616 1.00 0.00 C ATOM 147 CD LYS A 11 8.521 -4.398 1.559 1.00 0.00 C ATOM 148 CE LYS A 11 8.265 -5.840 1.149 1.00 0.00 C ATOM 149 NZ LYS A 11 9.090 -6.238 -0.012 1.00 0.00 N ATOM 0 H LYS A 11 7.486 -2.586 0.194 1.00 0.00 H new ATOM 0 HA LYS A 11 4.671 -3.048 0.772 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.408 -3.824 2.990 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.854 -4.824 1.621 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.807 -2.906 2.939 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.582 -4.554 3.491 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.462 -3.756 0.680 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.534 -4.308 1.951 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.479 -6.500 1.990 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.210 -5.966 0.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.195 -7.273 -0.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.628 -5.926 -0.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.028 -5.796 0.061 1.00 0.00 H new ATOM 163 N VAL A 12 4.249 -1.018 1.949 1.00 0.00 N ATOM 164 CA VAL A 12 3.861 0.257 2.457 1.00 0.00 C ATOM 165 C VAL A 12 2.829 0.108 3.560 1.00 0.00 C ATOM 166 O VAL A 12 2.449 -1.013 3.941 1.00 0.00 O ATOM 167 CB VAL A 12 3.256 1.128 1.327 1.00 0.00 C ATOM 168 CG1 VAL A 12 4.297 1.440 0.271 1.00 0.00 C ATOM 169 CG2 VAL A 12 2.058 0.422 0.689 1.00 0.00 C ATOM 0 H VAL A 12 3.458 -1.606 1.687 1.00 0.00 H new ATOM 0 HA VAL A 12 4.753 0.738 2.858 1.00 0.00 H new ATOM 0 HB VAL A 12 2.918 2.066 1.768 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.849 2.052 -0.512 1.00 0.00 H new ATOM 0 HG12 VAL A 12 5.126 1.982 0.726 1.00 0.00 H new ATOM 0 HG13 VAL A 12 4.666 0.510 -0.162 1.00 0.00 H new ATOM 0 HG21 VAL A 12 1.646 1.048 -0.102 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.379 -0.531 0.268 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.294 0.245 1.446 1.00 0.00 H new ATOM 179 N LYS A 13 2.412 1.213 4.065 1.00 0.00 N ATOM 180 CA LYS A 13 1.413 1.302 5.080 1.00 0.00 C ATOM 181 C LYS A 13 0.211 1.982 4.419 1.00 0.00 C ATOM 182 O LYS A 13 0.400 2.875 3.623 1.00 0.00 O ATOM 183 CB LYS A 13 1.986 2.175 6.167 1.00 0.00 C ATOM 184 CG LYS A 13 1.995 1.607 7.563 1.00 0.00 C ATOM 185 CD LYS A 13 0.629 1.518 8.168 1.00 0.00 C ATOM 186 CE LYS A 13 0.737 1.388 9.676 1.00 0.00 C ATOM 187 NZ LYS A 13 1.436 0.163 10.111 1.00 0.00 N ATOM 0 H LYS A 13 2.770 2.122 3.772 1.00 0.00 H new ATOM 0 HA LYS A 13 1.118 0.341 5.502 1.00 0.00 H new ATOM 0 HB2 LYS A 13 3.012 2.425 5.896 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.424 3.109 6.184 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.442 0.613 7.542 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.627 2.228 8.198 1.00 0.00 H new ATOM 0 HD2 LYS A 13 0.050 2.405 7.912 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.096 0.660 7.758 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.263 2.257 10.071 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.264 1.398 10.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 1.834 0.309 11.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 0.764 -0.630 10.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 2.204 -0.054 9.444 1.00 0.00 H new ATOM 201 N VAL A 14 -0.984 1.556 4.706 1.00 0.00 N ATOM 202 CA VAL A 14 -2.175 2.075 4.031 1.00 0.00 C ATOM 203 C VAL A 14 -3.278 2.427 5.042 1.00 0.00 C ATOM 204 O VAL A 14 -3.505 1.695 6.003 1.00 0.00 O ATOM 205 CB VAL A 14 -2.723 1.012 3.014 1.00 0.00 C ATOM 206 CG1 VAL A 14 -3.994 1.488 2.342 1.00 0.00 C ATOM 207 CG2 VAL A 14 -1.670 0.672 1.963 1.00 0.00 C ATOM 0 H VAL A 14 -1.178 0.843 5.409 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.889 2.982 3.499 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.957 0.111 3.582 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -4.344 0.727 1.645 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.759 1.668 3.097 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -3.795 2.412 1.800 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.073 -0.066 1.270 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -1.399 1.574 1.415 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -0.785 0.265 2.453 1.00 0.00 H new ATOM 217 N LYS A 15 -3.944 3.543 4.827 1.00 0.00 N ATOM 218 CA LYS A 15 -5.066 3.952 5.662 1.00 0.00 C ATOM 219 C LYS A 15 -6.329 3.792 4.853 1.00 0.00 C ATOM 220 O LYS A 15 -6.302 4.012 3.650 1.00 0.00 O ATOM 221 CB LYS A 15 -4.942 5.427 6.063 1.00 0.00 C ATOM 222 CG LYS A 15 -3.663 5.778 6.777 1.00 0.00 C ATOM 223 CD LYS A 15 -3.623 7.247 7.166 1.00 0.00 C ATOM 224 CE LYS A 15 -2.333 7.585 7.900 1.00 0.00 C ATOM 225 NZ LYS A 15 -2.303 8.972 8.396 1.00 0.00 N ATOM 0 H LYS A 15 -3.727 4.194 4.072 1.00 0.00 H new ATOM 0 HA LYS A 15 -5.080 3.340 6.564 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -5.022 6.042 5.166 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -5.784 5.687 6.704 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.564 5.162 7.671 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.813 5.548 6.135 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.709 7.865 6.273 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.478 7.482 7.800 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.209 6.901 8.740 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.487 7.425 7.231 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.403 9.146 8.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.393 9.629 7.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.092 9.121 9.057 1.00 0.00 H new ATOM 239 N TYR A 16 -7.415 3.390 5.472 1.00 0.00 N ATOM 240 CA TYR A 16 -8.655 3.290 4.748 1.00 0.00 C ATOM 241 C TYR A 16 -9.830 3.299 5.697 1.00 0.00 C ATOM 242 O TYR A 16 -9.939 2.440 6.569 1.00 0.00 O ATOM 243 CB TYR A 16 -8.698 2.005 3.933 1.00 0.00 C ATOM 244 CG TYR A 16 -9.705 2.035 2.813 1.00 0.00 C ATOM 245 CD1 TYR A 16 -11.072 2.011 3.051 1.00 0.00 C ATOM 246 CD2 TYR A 16 -9.271 2.122 1.521 1.00 0.00 C ATOM 247 CE1 TYR A 16 -11.977 2.065 2.015 1.00 0.00 C ATOM 248 CE2 TYR A 16 -10.161 2.184 0.470 1.00 0.00 C ATOM 249 CZ TYR A 16 -11.518 2.154 0.724 1.00 0.00 C ATOM 250 OH TYR A 16 -12.417 2.225 -0.319 1.00 0.00 O ATOM 0 H TYR A 16 -7.464 3.132 6.458 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.717 4.150 4.081 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -7.709 1.816 3.516 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -8.929 1.171 4.596 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -11.432 1.949 4.067 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -8.210 2.143 1.319 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -13.038 2.038 2.216 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -9.799 2.256 -0.545 1.00 0.00 H new ATOM 0 HH TYR A 16 -11.930 2.285 -1.167 1.00 0.00 H new ATOM 351 N LYS A 23 -9.205 2.149 9.477 1.00 0.00 N ATOM 352 CA LYS A 23 -8.234 1.173 9.904 1.00 0.00 C ATOM 353 C LYS A 23 -6.983 1.397 9.109 1.00 0.00 C ATOM 354 O LYS A 23 -7.047 1.867 7.959 1.00 0.00 O ATOM 355 CB LYS A 23 -8.716 -0.312 9.811 1.00 0.00 C ATOM 356 CG LYS A 23 -9.067 -0.835 8.435 1.00 0.00 C ATOM 357 CD LYS A 23 -10.384 -0.298 7.962 1.00 0.00 C ATOM 358 CE LYS A 23 -10.734 -0.826 6.607 1.00 0.00 C ATOM 359 NZ LYS A 23 -11.989 -0.242 6.103 1.00 0.00 N ATOM 0 HA LYS A 23 -8.057 1.321 10.969 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.935 -0.948 10.226 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.592 -0.425 10.450 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.285 -0.557 7.729 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.104 -1.924 8.457 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.165 -0.568 8.672 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.345 0.791 7.931 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.925 -0.606 5.911 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.830 -1.911 6.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.200 -0.631 5.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -12.766 -0.473 6.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.889 0.791 6.036 1.00 0.00 H new ATOM 373 N ILE A 24 -5.868 1.141 9.710 1.00 0.00 N ATOM 374 CA ILE A 24 -4.616 1.369 9.073 1.00 0.00 C ATOM 375 C ILE A 24 -3.885 0.033 8.975 1.00 0.00 C ATOM 376 O ILE A 24 -3.522 -0.564 9.993 1.00 0.00 O ATOM 377 CB ILE A 24 -3.720 2.429 9.836 1.00 0.00 C ATOM 378 CG1 ILE A 24 -4.466 3.769 10.127 1.00 0.00 C ATOM 379 CG2 ILE A 24 -2.477 2.732 9.029 1.00 0.00 C ATOM 380 CD1 ILE A 24 -5.469 3.732 11.281 1.00 0.00 C ATOM 0 H ILE A 24 -5.801 0.768 10.657 1.00 0.00 H new ATOM 0 HA ILE A 24 -4.804 1.788 8.084 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.463 1.978 10.795 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.724 4.538 10.340 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.992 4.075 9.222 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -1.867 3.462 9.561 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -1.904 1.816 8.885 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -2.763 3.137 8.058 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -5.928 4.714 11.395 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -6.241 2.993 11.068 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.953 3.463 12.203 1.00 0.00 H new ATOM 392 N TYR A 25 -3.681 -0.421 7.777 1.00 0.00 N ATOM 393 CA TYR A 25 -3.080 -1.720 7.519 1.00 0.00 C ATOM 394 C TYR A 25 -1.829 -1.610 6.694 1.00 0.00 C ATOM 395 O TYR A 25 -1.543 -0.564 6.153 1.00 0.00 O ATOM 396 CB TYR A 25 -4.067 -2.751 6.909 1.00 0.00 C ATOM 397 CG TYR A 25 -5.284 -2.241 6.121 1.00 0.00 C ATOM 398 CD1 TYR A 25 -5.222 -1.205 5.173 1.00 0.00 C ATOM 399 CD2 TYR A 25 -6.516 -2.840 6.341 1.00 0.00 C ATOM 400 CE1 TYR A 25 -6.374 -0.802 4.482 1.00 0.00 C ATOM 401 CE2 TYR A 25 -7.641 -2.451 5.661 1.00 0.00 C ATOM 402 CZ TYR A 25 -7.576 -1.441 4.741 1.00 0.00 C ATOM 403 OH TYR A 25 -8.721 -1.076 4.069 1.00 0.00 O ATOM 0 H TYR A 25 -3.925 0.096 6.932 1.00 0.00 H new ATOM 0 HA TYR A 25 -2.802 -2.107 8.499 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.496 -3.402 6.247 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -4.439 -3.372 7.724 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -4.280 -0.715 4.975 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -6.591 -3.635 7.068 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.325 -0.003 3.757 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -8.583 -2.944 5.853 1.00 0.00 H new ATOM 0 HH TYR A 25 -9.312 -1.853 3.983 1.00 0.00 H new ATOM 413 N GLU A 26 -1.058 -2.663 6.643 1.00 0.00 N ATOM 414 CA GLU A 26 0.146 -2.667 5.854 1.00 0.00 C ATOM 415 C GLU A 26 -0.059 -3.566 4.647 1.00 0.00 C ATOM 416 O GLU A 26 -0.717 -4.618 4.741 1.00 0.00 O ATOM 417 CB GLU A 26 1.341 -3.126 6.679 1.00 0.00 C ATOM 418 CG GLU A 26 1.468 -2.371 7.984 1.00 0.00 C ATOM 419 CD GLU A 26 2.805 -2.513 8.643 1.00 0.00 C ATOM 420 OE1 GLU A 26 3.350 -3.622 8.706 1.00 0.00 O ATOM 421 OE2 GLU A 26 3.341 -1.487 9.106 1.00 0.00 O ATOM 0 H GLU A 26 -1.243 -3.534 7.141 1.00 0.00 H new ATOM 0 HA GLU A 26 0.359 -1.652 5.518 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.247 -4.192 6.887 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.253 -2.994 6.096 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.276 -1.314 7.800 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.697 -2.721 8.671 1.00 0.00 H new ATOM 428 N ALA A 27 0.474 -3.171 3.530 1.00 0.00 N ATOM 429 CA ALA A 27 0.264 -3.889 2.306 1.00 0.00 C ATOM 430 C ALA A 27 1.436 -3.687 1.387 1.00 0.00 C ATOM 431 O ALA A 27 2.319 -2.907 1.680 1.00 0.00 O ATOM 432 CB ALA A 27 -1.011 -3.394 1.635 1.00 0.00 C ATOM 0 H ALA A 27 1.065 -2.345 3.440 1.00 0.00 H new ATOM 0 HA ALA A 27 0.165 -4.952 2.526 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.169 -3.941 0.705 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.859 -3.557 2.300 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.919 -2.330 1.419 1.00 0.00 H new ATOM 438 N SER A 28 1.453 -4.384 0.306 1.00 0.00 N ATOM 439 CA SER A 28 2.464 -4.205 -0.671 1.00 0.00 C ATOM 440 C SER A 28 1.809 -3.858 -1.996 1.00 0.00 C ATOM 441 O SER A 28 0.673 -4.286 -2.261 1.00 0.00 O ATOM 442 CB SER A 28 3.358 -5.444 -0.755 1.00 0.00 C ATOM 443 OG SER A 28 2.601 -6.626 -0.987 1.00 0.00 O ATOM 0 H SER A 28 0.762 -5.098 0.075 1.00 0.00 H new ATOM 0 HA SER A 28 3.118 -3.379 -0.393 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.085 -5.314 -1.557 1.00 0.00 H new ATOM 0 HB3 SER A 28 3.922 -5.549 0.172 1.00 0.00 H new ATOM 0 HG SER A 28 2.537 -6.790 -1.951 1.00 0.00 H new ATOM 449 N ILE A 29 2.471 -3.048 -2.785 1.00 0.00 N ATOM 450 CA ILE A 29 1.941 -2.613 -4.057 1.00 0.00 C ATOM 451 C ILE A 29 1.849 -3.804 -5.009 1.00 0.00 C ATOM 452 O ILE A 29 2.786 -4.604 -5.111 1.00 0.00 O ATOM 453 CB ILE A 29 2.834 -1.518 -4.710 1.00 0.00 C ATOM 454 CG1 ILE A 29 3.243 -0.427 -3.694 1.00 0.00 C ATOM 455 CG2 ILE A 29 2.127 -0.890 -5.905 1.00 0.00 C ATOM 456 CD1 ILE A 29 2.095 0.278 -3.008 1.00 0.00 C ATOM 0 H ILE A 29 3.393 -2.671 -2.565 1.00 0.00 H new ATOM 0 HA ILE A 29 0.953 -2.190 -3.875 1.00 0.00 H new ATOM 0 HB ILE A 29 3.745 -2.006 -5.055 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.876 -0.882 -2.932 1.00 0.00 H new ATOM 0 HG13 ILE A 29 3.850 0.318 -4.209 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.768 -0.127 -6.347 1.00 0.00 H new ATOM 0 HG22 ILE A 29 1.914 -1.659 -6.647 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.193 -0.434 -5.577 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.487 1.023 -2.316 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.471 0.769 -3.755 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.498 -0.449 -2.458 1.00 0.00 H new ATOM 468 N LYS A 30 0.713 -3.945 -5.644 1.00 0.00 N ATOM 469 CA LYS A 30 0.482 -4.989 -6.612 1.00 0.00 C ATOM 470 C LYS A 30 0.571 -4.345 -8.003 1.00 0.00 C ATOM 471 O LYS A 30 1.253 -4.839 -8.886 1.00 0.00 O ATOM 472 CB LYS A 30 -0.926 -5.616 -6.361 1.00 0.00 C ATOM 473 CG LYS A 30 -1.132 -7.073 -6.849 1.00 0.00 C ATOM 474 CD LYS A 30 -1.194 -7.234 -8.369 1.00 0.00 C ATOM 475 CE LYS A 30 -2.463 -6.632 -8.973 1.00 0.00 C ATOM 476 NZ LYS A 30 -3.718 -7.259 -8.454 1.00 0.00 N ATOM 0 H LYS A 30 -0.088 -3.330 -5.502 1.00 0.00 H new ATOM 0 HA LYS A 30 1.219 -5.788 -6.532 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.128 -5.583 -5.290 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.671 -4.985 -6.846 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.319 -7.689 -6.465 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -2.056 -7.459 -6.418 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.322 -6.758 -8.817 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.143 -8.293 -8.621 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -2.485 -5.563 -8.763 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -2.430 -6.744 -10.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -4.521 -6.972 -9.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.623 -8.294 -8.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.883 -6.947 -7.476 1.00 0.00 H new ATOM 490 N SER A 31 -0.081 -3.199 -8.152 1.00 0.00 N ATOM 491 CA SER A 31 -0.112 -2.474 -9.411 1.00 0.00 C ATOM 492 C SER A 31 -0.616 -1.041 -9.149 1.00 0.00 C ATOM 493 O SER A 31 -0.826 -0.663 -7.991 1.00 0.00 O ATOM 494 CB SER A 31 -1.016 -3.212 -10.434 1.00 0.00 C ATOM 495 OG SER A 31 -0.967 -2.602 -11.715 1.00 0.00 O ATOM 0 H SER A 31 -0.603 -2.747 -7.401 1.00 0.00 H new ATOM 0 HA SER A 31 0.890 -2.423 -9.837 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.701 -4.252 -10.514 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.044 -3.218 -10.073 1.00 0.00 H new ATOM 0 HG SER A 31 -1.546 -3.094 -12.334 1.00 0.00 H new ATOM 501 N THR A 32 -0.774 -0.260 -10.196 1.00 0.00 N ATOM 502 CA THR A 32 -1.260 1.095 -10.112 1.00 0.00 C ATOM 503 C THR A 32 -1.999 1.448 -11.393 1.00 0.00 C ATOM 504 O THR A 32 -1.876 0.748 -12.391 1.00 0.00 O ATOM 505 CB THR A 32 -0.112 2.133 -9.862 1.00 0.00 C ATOM 506 OG1 THR A 32 -0.627 3.442 -9.756 1.00 0.00 O ATOM 507 CG2 THR A 32 0.954 2.100 -10.939 1.00 0.00 C ATOM 0 H THR A 32 -0.563 -0.558 -11.148 1.00 0.00 H new ATOM 0 HA THR A 32 -1.933 1.147 -9.256 1.00 0.00 H new ATOM 0 HB THR A 32 0.355 1.844 -8.920 1.00 0.00 H new ATOM 0 HG1 THR A 32 -1.253 3.487 -9.003 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.722 2.839 -10.713 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.404 1.108 -10.975 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.503 2.329 -11.905 1.00 0.00 H new ATOM 515 N GLU A 33 -2.743 2.518 -11.334 1.00 0.00 N ATOM 516 CA GLU A 33 -3.516 3.070 -12.441 1.00 0.00 C ATOM 517 C GLU A 33 -3.847 4.499 -12.172 1.00 0.00 C ATOM 518 O GLU A 33 -3.724 4.981 -11.040 1.00 0.00 O ATOM 519 CB GLU A 33 -4.833 2.349 -12.719 1.00 0.00 C ATOM 520 CG GLU A 33 -4.742 1.087 -13.538 1.00 0.00 C ATOM 521 CD GLU A 33 -6.102 0.547 -13.839 1.00 0.00 C ATOM 522 OE1 GLU A 33 -6.734 0.994 -14.817 1.00 0.00 O ATOM 523 OE2 GLU A 33 -6.594 -0.298 -13.082 1.00 0.00 O ATOM 0 H GLU A 33 -2.839 3.063 -10.477 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.876 2.946 -13.315 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -5.298 2.105 -11.764 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -5.501 3.042 -13.231 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -4.213 1.290 -14.469 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -4.161 0.339 -12.998 1.00 0.00 H new ATOM 530 N ILE A 34 -4.286 5.161 -13.200 1.00 0.00 N ATOM 531 CA ILE A 34 -4.729 6.509 -13.111 1.00 0.00 C ATOM 532 C ILE A 34 -6.226 6.449 -13.240 1.00 0.00 C ATOM 533 O ILE A 34 -6.775 5.979 -14.246 1.00 0.00 O ATOM 534 CB ILE A 34 -4.157 7.424 -14.251 1.00 0.00 C ATOM 535 CG1 ILE A 34 -2.632 7.660 -14.154 1.00 0.00 C ATOM 536 CG2 ILE A 34 -4.881 8.773 -14.305 1.00 0.00 C ATOM 537 CD1 ILE A 34 -1.750 6.431 -14.264 1.00 0.00 C ATOM 0 H ILE A 34 -4.345 4.767 -14.139 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.386 6.944 -12.172 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.340 6.873 -15.173 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.344 8.358 -14.940 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.422 8.147 -13.202 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.459 9.381 -15.106 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.942 8.609 -14.494 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.758 9.290 -13.354 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.704 6.725 -14.181 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.995 5.734 -13.462 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.916 5.949 -15.227 1.00 0.00 H new ATOM 549 N ASP A 35 -6.869 6.858 -12.223 1.00 0.00 N ATOM 550 CA ASP A 35 -8.299 6.821 -12.153 1.00 0.00 C ATOM 551 C ASP A 35 -8.800 8.158 -11.720 1.00 0.00 C ATOM 552 O ASP A 35 -8.462 8.638 -10.633 1.00 0.00 O ATOM 553 CB ASP A 35 -8.781 5.715 -11.200 1.00 0.00 C ATOM 554 CG ASP A 35 -10.291 5.647 -11.072 1.00 0.00 C ATOM 555 OD1 ASP A 35 -10.951 5.102 -11.985 1.00 0.00 O ATOM 556 OD2 ASP A 35 -10.842 6.135 -10.054 1.00 0.00 O ATOM 0 H ASP A 35 -6.422 7.239 -11.389 1.00 0.00 H new ATOM 0 HA ASP A 35 -8.699 6.589 -13.140 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -8.410 4.753 -11.554 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -8.347 5.881 -10.214 1.00 0.00 H new ATOM 561 N ASP A 36 -9.508 8.794 -12.623 1.00 0.00 N ATOM 562 CA ASP A 36 -10.137 10.103 -12.426 1.00 0.00 C ATOM 563 C ASP A 36 -9.071 11.202 -12.325 1.00 0.00 C ATOM 564 O ASP A 36 -9.295 12.282 -11.792 1.00 0.00 O ATOM 565 CB ASP A 36 -11.084 10.087 -11.203 1.00 0.00 C ATOM 566 CG ASP A 36 -12.007 11.278 -11.154 1.00 0.00 C ATOM 567 OD1 ASP A 36 -12.817 11.449 -12.098 1.00 0.00 O ATOM 568 OD2 ASP A 36 -11.960 12.059 -10.190 1.00 0.00 O ATOM 0 H ASP A 36 -9.675 8.410 -13.553 1.00 0.00 H new ATOM 0 HA ASP A 36 -10.754 10.329 -13.296 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -11.679 9.174 -11.224 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -10.489 10.058 -10.290 1.00 0.00 H new ATOM 573 N GLY A 37 -7.916 10.921 -12.889 1.00 0.00 N ATOM 574 CA GLY A 37 -6.851 11.896 -12.935 1.00 0.00 C ATOM 575 C GLY A 37 -5.776 11.664 -11.902 1.00 0.00 C ATOM 576 O GLY A 37 -4.671 12.190 -12.022 1.00 0.00 O ATOM 0 H GLY A 37 -7.692 10.025 -13.322 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.399 11.882 -13.927 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.273 12.890 -12.791 1.00 0.00 H new ATOM 580 N GLU A 38 -6.074 10.884 -10.901 1.00 0.00 N ATOM 581 CA GLU A 38 -5.114 10.623 -9.855 1.00 0.00 C ATOM 582 C GLU A 38 -4.598 9.205 -9.929 1.00 0.00 C ATOM 583 O GLU A 38 -5.234 8.331 -10.538 1.00 0.00 O ATOM 584 CB GLU A 38 -5.691 10.983 -8.482 1.00 0.00 C ATOM 585 CG GLU A 38 -7.046 10.364 -8.166 1.00 0.00 C ATOM 586 CD GLU A 38 -7.690 11.024 -6.979 1.00 0.00 C ATOM 587 OE1 GLU A 38 -7.839 12.256 -6.990 1.00 0.00 O ATOM 588 OE2 GLU A 38 -8.071 10.332 -6.003 1.00 0.00 O ATOM 0 H GLU A 38 -6.973 10.416 -10.783 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.249 11.269 -10.006 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.981 10.675 -7.715 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.780 12.067 -8.416 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.700 10.455 -9.033 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.924 9.299 -7.969 1.00 0.00 H new ATOM 595 N VAL A 39 -3.461 8.978 -9.334 1.00 0.00 N ATOM 596 CA VAL A 39 -2.822 7.690 -9.383 1.00 0.00 C ATOM 597 C VAL A 39 -3.125 6.926 -8.128 1.00 0.00 C ATOM 598 O VAL A 39 -2.770 7.346 -7.012 1.00 0.00 O ATOM 599 CB VAL A 39 -1.279 7.804 -9.549 1.00 0.00 C ATOM 600 CG1 VAL A 39 -0.626 6.420 -9.629 1.00 0.00 C ATOM 601 CG2 VAL A 39 -0.934 8.605 -10.786 1.00 0.00 C ATOM 0 H VAL A 39 -2.949 9.681 -8.800 1.00 0.00 H new ATOM 0 HA VAL A 39 -3.216 7.166 -10.254 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.890 8.319 -8.670 1.00 0.00 H new ATOM 0 HG11 VAL A 39 0.452 6.532 -9.745 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -0.837 5.865 -8.715 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -1.028 5.877 -10.484 1.00 0.00 H new ATOM 0 HG21 VAL A 39 0.149 8.674 -10.885 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.348 8.112 -11.666 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.355 9.607 -10.700 1.00 0.00 H new ATOM 611 N LEU A 40 -3.785 5.836 -8.294 1.00 0.00 N ATOM 612 CA LEU A 40 -4.071 4.983 -7.210 1.00 0.00 C ATOM 613 C LEU A 40 -3.300 3.751 -7.364 1.00 0.00 C ATOM 614 O LEU A 40 -2.924 3.362 -8.477 1.00 0.00 O ATOM 615 CB LEU A 40 -5.541 4.640 -7.034 1.00 0.00 C ATOM 616 CG LEU A 40 -6.474 5.756 -6.602 1.00 0.00 C ATOM 617 CD1 LEU A 40 -6.915 6.586 -7.774 1.00 0.00 C ATOM 618 CD2 LEU A 40 -7.634 5.178 -5.834 1.00 0.00 C ATOM 0 H LEU A 40 -4.142 5.514 -9.194 1.00 0.00 H new ATOM 0 HA LEU A 40 -3.791 5.532 -6.311 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -5.909 4.241 -7.979 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -5.614 3.838 -6.300 1.00 0.00 H new ATOM 0 HG LEU A 40 -5.937 6.434 -5.938 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -7.582 7.376 -7.430 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -6.043 7.031 -8.254 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -7.440 5.954 -8.490 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.302 5.982 -5.525 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.177 4.478 -6.468 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -7.263 4.656 -4.952 1.00 0.00 H new ATOM 630 N TYR A 41 -3.061 3.142 -6.293 1.00 0.00 N ATOM 631 CA TYR A 41 -2.293 1.971 -6.260 1.00 0.00 C ATOM 632 C TYR A 41 -3.147 0.862 -5.778 1.00 0.00 C ATOM 633 O TYR A 41 -4.063 1.070 -4.988 1.00 0.00 O ATOM 634 CB TYR A 41 -1.069 2.157 -5.360 1.00 0.00 C ATOM 635 CG TYR A 41 -0.137 3.251 -5.841 1.00 0.00 C ATOM 636 CD1 TYR A 41 -0.353 4.580 -5.498 1.00 0.00 C ATOM 637 CD2 TYR A 41 0.949 2.954 -6.643 1.00 0.00 C ATOM 638 CE1 TYR A 41 0.477 5.571 -5.943 1.00 0.00 C ATOM 639 CE2 TYR A 41 1.792 3.949 -7.093 1.00 0.00 C ATOM 640 CZ TYR A 41 1.550 5.256 -6.738 1.00 0.00 C ATOM 641 OH TYR A 41 2.381 6.260 -7.198 1.00 0.00 O ATOM 0 H TYR A 41 -3.400 3.446 -5.380 1.00 0.00 H new ATOM 0 HA TYR A 41 -1.927 1.737 -7.260 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -1.402 2.390 -4.348 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -0.519 1.217 -5.306 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -1.192 4.835 -4.868 1.00 0.00 H new ATOM 0 HD2 TYR A 41 1.140 1.928 -6.921 1.00 0.00 H new ATOM 0 HE1 TYR A 41 0.289 6.599 -5.670 1.00 0.00 H new ATOM 0 HE2 TYR A 41 2.636 3.704 -7.720 1.00 0.00 H new ATOM 0 HH TYR A 41 3.093 5.870 -7.747 1.00 0.00 H new ATOM 651 N LEU A 42 -2.862 -0.281 -6.244 1.00 0.00 N ATOM 652 CA LEU A 42 -3.566 -1.447 -5.887 1.00 0.00 C ATOM 653 C LEU A 42 -2.649 -2.201 -5.007 1.00 0.00 C ATOM 654 O LEU A 42 -1.555 -2.580 -5.424 1.00 0.00 O ATOM 655 CB LEU A 42 -3.905 -2.240 -7.148 1.00 0.00 C ATOM 656 CG LEU A 42 -4.573 -3.597 -6.962 1.00 0.00 C ATOM 657 CD1 LEU A 42 -5.825 -3.475 -6.122 1.00 0.00 C ATOM 658 CD2 LEU A 42 -4.921 -4.176 -8.312 1.00 0.00 C ATOM 0 H LEU A 42 -2.106 -0.443 -6.909 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.508 -1.236 -5.380 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.557 -1.625 -7.768 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -2.983 -2.392 -7.709 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.877 -4.257 -6.444 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -6.282 -4.458 -6.005 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.568 -3.075 -5.141 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.529 -2.804 -6.614 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.399 -5.147 -8.179 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.604 -3.503 -8.831 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -4.012 -4.297 -8.901 1.00 0.00 H new ATOM 670 N VAL A 43 -3.045 -2.367 -3.797 1.00 0.00 N ATOM 671 CA VAL A 43 -2.199 -2.937 -2.803 1.00 0.00 C ATOM 672 C VAL A 43 -2.794 -4.224 -2.274 1.00 0.00 C ATOM 673 O VAL A 43 -4.013 -4.351 -2.127 1.00 0.00 O ATOM 674 CB VAL A 43 -1.960 -1.924 -1.629 1.00 0.00 C ATOM 675 CG1 VAL A 43 -1.327 -0.641 -2.147 1.00 0.00 C ATOM 676 CG2 VAL A 43 -3.260 -1.608 -0.885 1.00 0.00 C ATOM 0 H VAL A 43 -3.973 -2.110 -3.462 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.237 -3.162 -3.264 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.275 -2.396 -0.924 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.170 0.048 -1.317 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -0.369 -0.871 -2.614 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.988 -0.180 -2.881 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.056 -0.903 -0.079 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -3.978 -1.169 -1.578 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.673 -2.526 -0.468 1.00 0.00 H new ATOM 686 N HIS A 44 -1.937 -5.159 -1.981 1.00 0.00 N ATOM 687 CA HIS A 44 -2.343 -6.430 -1.445 1.00 0.00 C ATOM 688 C HIS A 44 -1.738 -6.548 -0.087 1.00 0.00 C ATOM 689 O HIS A 44 -0.535 -6.333 0.087 1.00 0.00 O ATOM 690 CB HIS A 44 -1.998 -7.645 -2.375 1.00 0.00 C ATOM 691 CG HIS A 44 -0.533 -7.894 -2.696 1.00 0.00 C ATOM 692 ND1 HIS A 44 0.107 -9.076 -2.409 1.00 0.00 N ATOM 693 CD2 HIS A 44 0.375 -7.147 -3.370 1.00 0.00 C ATOM 694 CE1 HIS A 44 1.330 -9.043 -2.887 1.00 0.00 C ATOM 695 NE2 HIS A 44 1.514 -7.887 -3.475 1.00 0.00 N ATOM 0 H HIS A 44 -0.930 -5.062 -2.107 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.430 -6.466 -1.379 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -2.398 -8.547 -1.911 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -2.529 -7.508 -3.317 1.00 0.00 H new ATOM 0 HD2 HIS A 44 0.223 -6.149 -3.753 1.00 0.00 H new ATOM 0 HE1 HIS A 44 2.060 -9.835 -2.809 1.00 0.00 H new ATOM 0 HE2 HIS A 44 2.373 -7.589 -3.938 1.00 0.00 H new ATOM 704 N TYR A 45 -2.588 -6.800 0.869 1.00 0.00 N ATOM 705 CA TYR A 45 -2.251 -6.760 2.276 1.00 0.00 C ATOM 706 C TYR A 45 -1.197 -7.767 2.657 1.00 0.00 C ATOM 707 O TYR A 45 -1.205 -8.915 2.185 1.00 0.00 O ATOM 708 CB TYR A 45 -3.503 -6.925 3.106 1.00 0.00 C ATOM 709 CG TYR A 45 -4.555 -5.904 2.767 1.00 0.00 C ATOM 710 CD1 TYR A 45 -4.378 -4.568 3.081 1.00 0.00 C ATOM 711 CD2 TYR A 45 -5.722 -6.277 2.120 1.00 0.00 C ATOM 712 CE1 TYR A 45 -5.333 -3.632 2.758 1.00 0.00 C ATOM 713 CE2 TYR A 45 -6.684 -5.346 1.795 1.00 0.00 C ATOM 714 CZ TYR A 45 -6.485 -4.027 2.115 1.00 0.00 C ATOM 715 OH TYR A 45 -7.446 -3.103 1.802 1.00 0.00 O ATOM 0 H TYR A 45 -3.562 -7.046 0.693 1.00 0.00 H new ATOM 0 HA TYR A 45 -1.812 -5.784 2.482 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -3.908 -7.925 2.952 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -3.248 -6.843 4.163 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -3.477 -4.255 3.587 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -5.880 -7.315 1.866 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -5.180 -2.592 3.007 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -7.589 -5.653 1.292 1.00 0.00 H new ATOM 0 HH TYR A 45 -7.607 -2.523 2.576 1.00 0.00 H new ATOM 864 N GLU A 54 -6.925 -3.905 -2.652 1.00 0.00 N ATOM 865 CA GLU A 54 -7.722 -2.677 -2.752 1.00 0.00 C ATOM 866 C GLU A 54 -6.910 -1.490 -3.269 1.00 0.00 C ATOM 867 O GLU A 54 -5.677 -1.475 -3.181 1.00 0.00 O ATOM 868 CB GLU A 54 -8.387 -2.413 -1.374 1.00 0.00 C ATOM 869 CG GLU A 54 -9.301 -1.205 -1.281 1.00 0.00 C ATOM 870 CD GLU A 54 -10.247 -1.286 -0.099 1.00 0.00 C ATOM 871 OE1 GLU A 54 -9.814 -1.196 1.071 1.00 0.00 O ATOM 872 OE2 GLU A 54 -11.452 -1.476 -0.338 1.00 0.00 O ATOM 0 HA GLU A 54 -8.504 -2.810 -3.499 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -8.962 -3.297 -1.098 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.598 -2.301 -0.631 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -8.697 -0.301 -1.198 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.880 -1.119 -2.201 1.00 0.00 H new ATOM 879 N TRP A 55 -7.624 -0.515 -3.818 1.00 0.00 N ATOM 880 CA TRP A 55 -7.044 0.654 -4.438 1.00 0.00 C ATOM 881 C TRP A 55 -7.043 1.838 -3.506 1.00 0.00 C ATOM 882 O TRP A 55 -8.087 2.213 -2.953 1.00 0.00 O ATOM 883 CB TRP A 55 -7.816 1.014 -5.701 1.00 0.00 C ATOM 884 CG TRP A 55 -7.714 -0.006 -6.778 1.00 0.00 C ATOM 885 CD1 TRP A 55 -8.439 -1.160 -6.899 1.00 0.00 C ATOM 886 CD2 TRP A 55 -6.822 0.037 -7.885 1.00 0.00 C ATOM 887 NE1 TRP A 55 -8.061 -1.824 -8.044 1.00 0.00 N ATOM 888 CE2 TRP A 55 -7.060 -1.108 -8.662 1.00 0.00 C ATOM 889 CE3 TRP A 55 -5.843 0.944 -8.297 1.00 0.00 C ATOM 890 CZ2 TRP A 55 -6.352 -1.370 -9.826 1.00 0.00 C ATOM 891 CZ3 TRP A 55 -5.142 0.680 -9.446 1.00 0.00 C ATOM 892 CH2 TRP A 55 -5.398 -0.466 -10.200 1.00 0.00 C ATOM 0 H TRP A 55 -8.644 -0.522 -3.841 1.00 0.00 H new ATOM 0 HA TRP A 55 -6.011 0.412 -4.687 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -8.866 1.155 -5.446 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.449 1.968 -6.081 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -9.192 -1.498 -6.203 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -8.457 -2.702 -8.380 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -5.642 1.836 -7.722 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -6.547 -2.255 -10.414 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.379 1.371 -9.773 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -4.829 -0.643 -11.101 1.00 0.00 H new ATOM 903 N VAL A 56 -5.887 2.419 -3.345 1.00 0.00 N ATOM 904 CA VAL A 56 -5.676 3.581 -2.500 1.00 0.00 C ATOM 905 C VAL A 56 -4.689 4.535 -3.178 1.00 0.00 C ATOM 906 O VAL A 56 -3.741 4.095 -3.820 1.00 0.00 O ATOM 907 CB VAL A 56 -5.140 3.179 -1.089 1.00 0.00 C ATOM 908 CG1 VAL A 56 -6.226 2.494 -0.272 1.00 0.00 C ATOM 909 CG2 VAL A 56 -3.938 2.251 -1.217 1.00 0.00 C ATOM 0 H VAL A 56 -5.037 2.095 -3.807 1.00 0.00 H new ATOM 0 HA VAL A 56 -6.637 4.076 -2.362 1.00 0.00 H new ATOM 0 HB VAL A 56 -4.835 4.091 -0.576 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -5.829 2.223 0.706 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -7.070 3.173 -0.146 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -6.558 1.594 -0.790 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -3.579 1.982 -0.224 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -4.231 1.349 -1.754 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -3.144 2.758 -1.765 1.00 0.00 H new ATOM 919 N LYS A 57 -4.931 5.823 -3.075 1.00 0.00 N ATOM 920 CA LYS A 57 -4.073 6.823 -3.689 1.00 0.00 C ATOM 921 C LYS A 57 -2.783 7.012 -2.867 1.00 0.00 C ATOM 922 O LYS A 57 -2.730 6.614 -1.713 1.00 0.00 O ATOM 923 CB LYS A 57 -4.872 8.122 -3.813 1.00 0.00 C ATOM 924 CG LYS A 57 -4.162 9.274 -4.498 1.00 0.00 C ATOM 925 CD LYS A 57 -5.135 10.377 -4.824 1.00 0.00 C ATOM 926 CE LYS A 57 -5.841 10.945 -3.601 1.00 0.00 C ATOM 927 NZ LYS A 57 -6.918 11.876 -3.996 1.00 0.00 N ATOM 0 H LYS A 57 -5.725 6.210 -2.565 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.760 6.501 -4.682 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -5.791 7.910 -4.360 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -5.164 8.443 -2.813 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.372 9.657 -3.852 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.683 8.922 -5.412 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -4.603 11.181 -5.333 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.882 9.998 -5.521 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.258 10.132 -3.007 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -5.120 11.464 -2.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -7.384 12.249 -3.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -6.514 12.663 -4.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -7.616 11.372 -4.579 1.00 0.00 H new ATOM 941 N ALA A 58 -1.762 7.645 -3.462 1.00 0.00 N ATOM 942 CA ALA A 58 -0.457 7.860 -2.806 1.00 0.00 C ATOM 943 C ALA A 58 -0.598 8.600 -1.471 1.00 0.00 C ATOM 944 O ALA A 58 0.165 8.372 -0.542 1.00 0.00 O ATOM 945 CB ALA A 58 0.484 8.629 -3.717 1.00 0.00 C ATOM 0 H ALA A 58 -1.813 8.023 -4.408 1.00 0.00 H new ATOM 0 HA ALA A 58 -0.040 6.873 -2.603 1.00 0.00 H new ATOM 0 HB1 ALA A 58 1.439 8.776 -3.213 1.00 0.00 H new ATOM 0 HB2 ALA A 58 0.642 8.065 -4.636 1.00 0.00 H new ATOM 0 HB3 ALA A 58 0.047 9.599 -3.956 1.00 0.00 H new ATOM 951 N ASP A 59 -1.594 9.470 -1.403 1.00 0.00 N ATOM 952 CA ASP A 59 -1.923 10.273 -0.197 1.00 0.00 C ATOM 953 C ASP A 59 -2.435 9.400 0.937 1.00 0.00 C ATOM 954 O ASP A 59 -2.325 9.741 2.123 1.00 0.00 O ATOM 955 CB ASP A 59 -3.040 11.270 -0.523 1.00 0.00 C ATOM 956 CG ASP A 59 -2.636 12.385 -1.440 1.00 0.00 C ATOM 957 OD1 ASP A 59 -2.572 12.170 -2.666 1.00 0.00 O ATOM 958 OD2 ASP A 59 -2.401 13.506 -0.954 1.00 0.00 O ATOM 0 H ASP A 59 -2.217 9.654 -2.189 1.00 0.00 H new ATOM 0 HA ASP A 59 -1.005 10.777 0.106 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -3.871 10.729 -0.975 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -3.409 11.699 0.409 1.00 0.00 H new ATOM 963 N ARG A 60 -2.969 8.277 0.565 1.00 0.00 N ATOM 964 CA ARG A 60 -3.659 7.386 1.468 1.00 0.00 C ATOM 965 C ARG A 60 -2.689 6.317 1.973 1.00 0.00 C ATOM 966 O ARG A 60 -3.004 5.520 2.866 1.00 0.00 O ATOM 967 CB ARG A 60 -4.781 6.755 0.657 1.00 0.00 C ATOM 968 CG ARG A 60 -5.863 6.064 1.426 1.00 0.00 C ATOM 969 CD ARG A 60 -6.621 7.039 2.298 1.00 0.00 C ATOM 970 NE ARG A 60 -7.933 6.517 2.648 1.00 0.00 N ATOM 971 CZ ARG A 60 -8.810 7.120 3.440 1.00 0.00 C ATOM 972 NH1 ARG A 60 -8.453 8.182 4.161 1.00 0.00 N ATOM 973 NH2 ARG A 60 -10.061 6.655 3.502 1.00 0.00 N ATOM 0 H ARG A 60 -2.940 7.940 -0.397 1.00 0.00 H new ATOM 0 HA ARG A 60 -4.053 7.909 2.339 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -5.241 7.534 0.049 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -4.339 6.034 -0.031 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -6.552 5.579 0.734 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -5.428 5.280 2.046 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -6.052 7.239 3.206 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -6.732 7.989 1.776 1.00 0.00 H new ATOM 0 HE ARG A 60 -8.200 5.615 2.253 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -7.499 8.538 4.107 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -9.134 8.639 4.767 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -10.332 5.845 2.944 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -10.745 7.110 4.107 1.00 0.00 H new ATOM 987 N ILE A 61 -1.515 6.336 1.409 1.00 0.00 N ATOM 988 CA ILE A 61 -0.491 5.389 1.703 1.00 0.00 C ATOM 989 C ILE A 61 0.617 6.087 2.492 1.00 0.00 C ATOM 990 O ILE A 61 0.866 7.273 2.295 1.00 0.00 O ATOM 991 CB ILE A 61 0.105 4.833 0.371 1.00 0.00 C ATOM 992 CG1 ILE A 61 -0.986 4.186 -0.485 1.00 0.00 C ATOM 993 CG2 ILE A 61 1.220 3.843 0.630 1.00 0.00 C ATOM 994 CD1 ILE A 61 -0.486 3.615 -1.796 1.00 0.00 C ATOM 0 H ILE A 61 -1.242 7.031 0.714 1.00 0.00 H new ATOM 0 HA ILE A 61 -0.908 4.568 2.286 1.00 0.00 H new ATOM 0 HB ILE A 61 0.525 5.679 -0.174 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -1.459 3.389 0.089 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -1.756 4.928 -0.695 1.00 0.00 H new ATOM 0 HG21 ILE A 61 1.610 3.478 -0.320 1.00 0.00 H new ATOM 0 HG22 ILE A 61 2.019 4.333 1.186 1.00 0.00 H new ATOM 0 HG23 ILE A 61 0.835 3.005 1.210 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -1.320 3.175 -2.343 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -0.040 4.411 -2.393 1.00 0.00 H new ATOM 0 HD13 ILE A 61 0.262 2.848 -1.597 1.00 0.00 H new ATOM 1006 N ILE A 62 1.257 5.371 3.366 1.00 0.00 N ATOM 1007 CA ILE A 62 2.392 5.881 4.063 1.00 0.00 C ATOM 1008 C ILE A 62 3.576 5.166 3.480 1.00 0.00 C ATOM 1009 O ILE A 62 3.750 3.949 3.675 1.00 0.00 O ATOM 1010 CB ILE A 62 2.394 5.637 5.615 1.00 0.00 C ATOM 1011 CG1 ILE A 62 1.121 6.143 6.317 1.00 0.00 C ATOM 1012 CG2 ILE A 62 3.624 6.267 6.254 1.00 0.00 C ATOM 1013 CD1 ILE A 62 -0.071 5.196 6.245 1.00 0.00 C ATOM 0 H ILE A 62 1.004 4.415 3.615 1.00 0.00 H new ATOM 0 HA ILE A 62 2.398 6.964 3.942 1.00 0.00 H new ATOM 0 HB ILE A 62 2.419 4.556 5.750 1.00 0.00 H new ATOM 0 HG12 ILE A 62 1.353 6.333 7.365 1.00 0.00 H new ATOM 0 HG13 ILE A 62 0.835 7.098 5.875 1.00 0.00 H new ATOM 0 HG21 ILE A 62 3.608 6.088 7.329 1.00 0.00 H new ATOM 0 HG22 ILE A 62 4.523 5.825 5.826 1.00 0.00 H new ATOM 0 HG23 ILE A 62 3.623 7.341 6.065 1.00 0.00 H new ATOM 0 HD11 ILE A 62 -0.919 5.639 6.767 1.00 0.00 H new ATOM 0 HD12 ILE A 62 -0.336 5.024 5.202 1.00 0.00 H new ATOM 0 HD13 ILE A 62 0.189 4.247 6.715 1.00 0.00 H new ATOM 1025 N TRP A 63 4.323 5.881 2.703 1.00 0.00 N ATOM 1026 CA TRP A 63 5.481 5.342 2.078 1.00 0.00 C ATOM 1027 C TRP A 63 6.627 5.387 3.064 1.00 0.00 C ATOM 1028 O TRP A 63 6.754 6.373 3.821 1.00 0.00 O ATOM 1029 CB TRP A 63 5.808 6.123 0.790 1.00 0.00 C ATOM 1030 CG TRP A 63 4.703 6.052 -0.232 1.00 0.00 C ATOM 1031 CD1 TRP A 63 3.606 6.858 -0.307 1.00 0.00 C ATOM 1032 CD2 TRP A 63 4.586 5.115 -1.312 1.00 0.00 C ATOM 1033 NE1 TRP A 63 2.805 6.474 -1.351 1.00 0.00 N ATOM 1034 CE2 TRP A 63 3.385 5.406 -1.988 1.00 0.00 C ATOM 1035 CE3 TRP A 63 5.375 4.055 -1.768 1.00 0.00 C ATOM 1036 CZ2 TRP A 63 2.957 4.674 -3.097 1.00 0.00 C ATOM 1037 CZ3 TRP A 63 4.949 3.332 -2.866 1.00 0.00 C ATOM 1038 CH2 TRP A 63 3.752 3.642 -3.517 1.00 0.00 C ATOM 0 H TRP A 63 4.144 6.861 2.484 1.00 0.00 H new ATOM 0 HA TRP A 63 5.305 4.306 1.789 1.00 0.00 H new ATOM 0 HB2 TRP A 63 5.998 7.166 1.041 1.00 0.00 H new ATOM 0 HB3 TRP A 63 6.726 5.728 0.354 1.00 0.00 H new ATOM 0 HD1 TRP A 63 3.398 7.681 0.361 1.00 0.00 H new ATOM 0 HE1 TRP A 63 1.921 6.911 -1.612 1.00 0.00 H new ATOM 0 HE3 TRP A 63 6.301 3.806 -1.271 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 2.034 4.913 -3.604 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 5.552 2.512 -3.228 1.00 0.00 H new ATOM 0 HH2 TRP A 63 3.447 3.054 -4.370 1.00 0.00 H new ATOM 1049 N PRO A 64 7.415 4.301 3.155 1.00 0.00 N ATOM 1050 CA PRO A 64 8.572 4.248 4.039 1.00 0.00 C ATOM 1051 C PRO A 64 9.537 5.364 3.737 1.00 0.00 C ATOM 1052 O PRO A 64 10.087 5.469 2.626 1.00 0.00 O ATOM 1053 CB PRO A 64 9.195 2.890 3.753 1.00 0.00 C ATOM 1054 CG PRO A 64 8.075 2.076 3.221 1.00 0.00 C ATOM 1055 CD PRO A 64 7.222 3.028 2.441 1.00 0.00 C ATOM 0 HA PRO A 64 8.302 4.369 5.088 1.00 0.00 H new ATOM 0 HB2 PRO A 64 10.007 2.969 3.030 1.00 0.00 H new ATOM 0 HB3 PRO A 64 9.614 2.447 4.656 1.00 0.00 H new ATOM 0 HG2 PRO A 64 8.443 1.269 2.587 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.508 1.613 4.029 1.00 0.00 H new ATOM 0 HD2 PRO A 64 7.540 3.096 1.401 1.00 0.00 H new ATOM 0 HD3 PRO A 64 6.176 2.722 2.436 1.00 0.00 H new