USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 468 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -166:sc= 1.03 (180deg=0.824) USER MOD Single : A 11 LYS NZ :NH3+ -146:sc= -0.0439 (180deg=-1.62!) USER MOD Single : A 12 THR OG1 : rot 121:sc= 0.259 USER MOD Single : A 16 LYS NZ :NH3+ -170:sc= 1.26 (180deg=1.02) USER MOD Single : A 24 LYS NZ :NH3+ 166:sc= -0.0775 (180deg=-0.351) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 169:sc= 1.59 (180deg=1.5) USER MOD Single : A 37 LYS NZ :NH3+ -165:sc= 1.16 (180deg=0.882) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot -73:sc= -0.749 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= 0.607 K(o=0.61,f=-2.2!) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 28:sc= 1.11 USER MOD ----------------------------------------------------------------- ATOM 71 N LYS A 6 -3.007 4.373 5.263 1.00 0.00 N ATOM 72 CA LYS A 6 -2.067 3.887 6.259 1.00 0.00 C ATOM 73 C LYS A 6 -0.654 4.383 5.965 1.00 0.00 C ATOM 74 O LYS A 6 -0.014 3.933 5.015 1.00 0.00 O ATOM 75 CB LYS A 6 -2.085 2.350 6.331 1.00 0.00 C ATOM 76 CG LYS A 6 -3.302 1.745 7.015 1.00 0.00 C ATOM 77 CD LYS A 6 -3.270 1.998 8.519 1.00 0.00 C ATOM 78 CE LYS A 6 -4.448 1.345 9.210 1.00 0.00 C ATOM 79 NZ LYS A 6 -4.358 1.441 10.679 1.00 0.00 N ATOM 0 HA LYS A 6 -2.378 4.282 7.226 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.025 1.955 5.317 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.190 2.017 6.857 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -4.211 2.172 6.591 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.334 0.672 6.824 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.340 1.611 8.936 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.282 3.071 8.710 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.371 1.816 8.873 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.501 0.296 8.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.186 0.980 11.108 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -3.491 0.969 11.005 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.334 2.442 10.961 1.00 0.00 H new ATOM 93 N PRO A 7 -0.161 5.347 6.732 1.00 0.00 N ATOM 94 CA PRO A 7 1.187 5.826 6.577 1.00 0.00 C ATOM 95 C PRO A 7 2.195 4.908 7.273 1.00 0.00 C ATOM 96 O PRO A 7 1.839 4.131 8.182 1.00 0.00 O ATOM 97 CB PRO A 7 1.173 7.218 7.209 1.00 0.00 C ATOM 98 CG PRO A 7 -0.055 7.288 8.060 1.00 0.00 C ATOM 99 CD PRO A 7 -0.879 6.052 7.798 1.00 0.00 C ATOM 0 HA PRO A 7 1.495 5.850 5.532 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.069 7.381 7.808 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.157 7.992 6.442 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.216 7.348 9.114 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.629 8.185 7.826 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.964 5.436 8.693 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.892 6.309 7.490 1.00 0.00 H new ATOM 107 N VAL A 8 3.418 4.967 6.833 1.00 0.00 N ATOM 108 CA VAL A 8 4.471 4.165 7.389 1.00 0.00 C ATOM 109 C VAL A 8 5.737 5.009 7.434 1.00 0.00 C ATOM 110 O VAL A 8 5.897 5.921 6.608 1.00 0.00 O ATOM 111 CB VAL A 8 4.711 2.864 6.523 1.00 0.00 C ATOM 112 CG1 VAL A 8 5.212 3.186 5.120 1.00 0.00 C ATOM 113 CG2 VAL A 8 5.637 1.880 7.228 1.00 0.00 C ATOM 0 H VAL A 8 3.716 5.578 6.072 1.00 0.00 H new ATOM 0 HA VAL A 8 4.194 3.843 8.393 1.00 0.00 H new ATOM 0 HB VAL A 8 3.739 2.383 6.412 1.00 0.00 H new ATOM 0 HG11 VAL A 8 5.361 2.260 4.565 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.477 3.803 4.604 1.00 0.00 H new ATOM 0 HG13 VAL A 8 6.157 3.726 5.186 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.777 0.999 6.601 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.602 2.354 7.409 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.195 1.582 8.179 1.00 0.00 H new ATOM 123 N LYS A 9 6.593 4.767 8.408 1.00 0.00 N ATOM 124 CA LYS A 9 7.867 5.432 8.449 1.00 0.00 C ATOM 125 C LYS A 9 8.719 4.864 7.351 1.00 0.00 C ATOM 126 O LYS A 9 9.080 3.693 7.393 1.00 0.00 O ATOM 127 CB LYS A 9 8.558 5.233 9.793 1.00 0.00 C ATOM 128 CG LYS A 9 7.962 6.025 10.930 1.00 0.00 C ATOM 129 CD LYS A 9 8.715 5.784 12.224 1.00 0.00 C ATOM 130 CE LYS A 9 8.298 6.770 13.307 1.00 0.00 C ATOM 131 NZ LYS A 9 8.690 8.160 12.973 1.00 0.00 N ATOM 0 H LYS A 9 6.424 4.117 9.175 1.00 0.00 H new ATOM 0 HA LYS A 9 7.718 6.503 8.315 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.526 4.174 10.050 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.609 5.505 9.690 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.984 7.087 10.687 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.915 5.749 11.059 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.532 4.766 12.568 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.786 5.872 12.044 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.218 6.721 13.445 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.754 6.482 14.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.607 8.757 13.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.674 8.172 12.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 8.064 8.528 12.228 1.00 0.00 H new ATOM 145 N VAL A 10 8.994 5.647 6.370 1.00 0.00 N ATOM 146 CA VAL A 10 9.742 5.190 5.247 1.00 0.00 C ATOM 147 C VAL A 10 10.877 6.145 4.965 1.00 0.00 C ATOM 148 O VAL A 10 10.726 7.373 5.085 1.00 0.00 O ATOM 149 CB VAL A 10 8.818 4.999 4.003 1.00 0.00 C ATOM 150 CG1 VAL A 10 8.141 6.290 3.586 1.00 0.00 C ATOM 151 CG2 VAL A 10 9.553 4.374 2.837 1.00 0.00 C ATOM 0 H VAL A 10 8.708 6.625 6.320 1.00 0.00 H new ATOM 0 HA VAL A 10 10.171 4.214 5.476 1.00 0.00 H new ATOM 0 HB VAL A 10 8.037 4.304 4.311 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.509 6.105 2.717 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.528 6.661 4.408 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.898 7.033 3.333 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.870 4.261 1.995 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.385 5.015 2.546 1.00 0.00 H new ATOM 0 HG23 VAL A 10 9.934 3.395 3.129 1.00 0.00 H new ATOM 161 N LYS A 11 12.019 5.593 4.665 1.00 0.00 N ATOM 162 CA LYS A 11 13.173 6.388 4.365 1.00 0.00 C ATOM 163 C LYS A 11 13.121 6.802 2.914 1.00 0.00 C ATOM 164 O LYS A 11 12.980 5.959 2.009 1.00 0.00 O ATOM 165 CB LYS A 11 14.486 5.669 4.737 1.00 0.00 C ATOM 166 CG LYS A 11 14.699 4.320 4.073 1.00 0.00 C ATOM 167 CD LYS A 11 16.035 3.664 4.467 1.00 0.00 C ATOM 168 CE LYS A 11 16.025 2.998 5.864 1.00 0.00 C ATOM 169 NZ LYS A 11 15.791 3.931 6.994 1.00 0.00 N ATOM 0 H LYS A 11 12.174 4.586 4.622 1.00 0.00 H new ATOM 0 HA LYS A 11 13.159 7.288 4.980 1.00 0.00 H new ATOM 0 HB2 LYS A 11 15.322 6.319 4.478 1.00 0.00 H new ATOM 0 HB3 LYS A 11 14.512 5.531 5.818 1.00 0.00 H new ATOM 0 HG2 LYS A 11 13.879 3.654 4.343 1.00 0.00 H new ATOM 0 HG3 LYS A 11 14.666 4.444 2.991 1.00 0.00 H new ATOM 0 HD2 LYS A 11 16.293 2.913 3.720 1.00 0.00 H new ATOM 0 HD3 LYS A 11 16.820 4.420 4.443 1.00 0.00 H new ATOM 0 HE2 LYS A 11 15.252 2.229 5.879 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.979 2.494 6.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 16.330 3.612 7.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 16.102 4.886 6.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.777 3.949 7.225 1.00 0.00 H new ATOM 183 N THR A 12 13.172 8.077 2.691 1.00 0.00 N ATOM 184 CA THR A 12 13.012 8.603 1.384 1.00 0.00 C ATOM 185 C THR A 12 14.382 8.775 0.706 1.00 0.00 C ATOM 186 O THR A 12 15.436 8.715 1.384 1.00 0.00 O ATOM 187 CB THR A 12 12.271 9.967 1.438 1.00 0.00 C ATOM 188 OG1 THR A 12 13.130 11.011 1.922 1.00 0.00 O ATOM 189 CG2 THR A 12 11.046 9.890 2.327 1.00 0.00 C ATOM 0 H THR A 12 13.326 8.779 3.415 1.00 0.00 H new ATOM 0 HA THR A 12 12.416 7.902 0.800 1.00 0.00 H new ATOM 0 HB THR A 12 11.965 10.199 0.418 1.00 0.00 H new ATOM 0 HG1 THR A 12 13.207 11.713 1.242 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.548 10.859 2.345 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.361 9.137 1.938 1.00 0.00 H new ATOM 0 HG23 THR A 12 11.347 9.618 3.339 1.00 0.00 H new ATOM 197 N PRO A 13 14.405 8.982 -0.633 1.00 0.00 N ATOM 198 CA PRO A 13 15.638 9.210 -1.383 1.00 0.00 C ATOM 199 C PRO A 13 16.380 10.471 -0.921 1.00 0.00 C ATOM 200 O PRO A 13 17.606 10.554 -1.043 1.00 0.00 O ATOM 201 CB PRO A 13 15.163 9.381 -2.830 1.00 0.00 C ATOM 202 CG PRO A 13 13.817 8.760 -2.870 1.00 0.00 C ATOM 203 CD PRO A 13 13.232 8.974 -1.518 1.00 0.00 C ATOM 0 HA PRO A 13 16.344 8.391 -1.246 1.00 0.00 H new ATOM 0 HB2 PRO A 13 15.120 10.434 -3.109 1.00 0.00 H new ATOM 0 HB3 PRO A 13 15.843 8.894 -3.529 1.00 0.00 H new ATOM 0 HG2 PRO A 13 13.198 9.218 -3.641 1.00 0.00 H new ATOM 0 HG3 PRO A 13 13.883 7.697 -3.104 1.00 0.00 H new ATOM 0 HD2 PRO A 13 12.682 9.913 -1.463 1.00 0.00 H new ATOM 0 HD3 PRO A 13 12.534 8.180 -1.252 1.00 0.00 H new ATOM 211 N ALA A 14 15.640 11.439 -0.381 1.00 0.00 N ATOM 212 CA ALA A 14 16.251 12.664 0.111 1.00 0.00 C ATOM 213 C ALA A 14 17.068 12.417 1.377 1.00 0.00 C ATOM 214 O ALA A 14 17.996 13.174 1.678 1.00 0.00 O ATOM 215 CB ALA A 14 15.214 13.729 0.353 1.00 0.00 C ATOM 0 H ALA A 14 14.626 11.396 -0.276 1.00 0.00 H new ATOM 0 HA ALA A 14 16.932 13.017 -0.663 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.700 14.633 0.720 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.694 13.949 -0.579 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.496 13.376 1.094 1.00 0.00 H new ATOM 221 N GLY A 15 16.724 11.382 2.130 1.00 0.00 N ATOM 222 CA GLY A 15 17.527 11.056 3.286 1.00 0.00 C ATOM 223 C GLY A 15 16.774 11.012 4.599 1.00 0.00 C ATOM 224 O GLY A 15 17.301 10.504 5.595 1.00 0.00 O ATOM 0 H GLY A 15 15.921 10.775 1.965 1.00 0.00 H new ATOM 0 HA2 GLY A 15 17.996 10.086 3.121 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.330 11.788 3.370 1.00 0.00 H new ATOM 228 N LYS A 16 15.561 11.497 4.633 1.00 0.00 N ATOM 229 CA LYS A 16 14.836 11.505 5.888 1.00 0.00 C ATOM 230 C LYS A 16 13.859 10.359 5.932 1.00 0.00 C ATOM 231 O LYS A 16 13.448 9.850 4.885 1.00 0.00 O ATOM 232 CB LYS A 16 14.129 12.866 6.197 1.00 0.00 C ATOM 233 CG LYS A 16 12.890 13.248 5.353 1.00 0.00 C ATOM 234 CD LYS A 16 13.192 13.554 3.885 1.00 0.00 C ATOM 235 CE LYS A 16 14.163 14.719 3.705 1.00 0.00 C ATOM 236 NZ LYS A 16 13.674 15.985 4.294 1.00 0.00 N ATOM 0 H LYS A 16 15.060 11.883 3.833 1.00 0.00 H new ATOM 0 HA LYS A 16 15.577 11.377 6.677 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.829 12.856 7.245 1.00 0.00 H new ATOM 0 HB3 LYS A 16 14.868 13.659 6.084 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.169 12.432 5.400 1.00 0.00 H new ATOM 0 HG3 LYS A 16 12.415 14.120 5.802 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.609 12.665 3.413 1.00 0.00 H new ATOM 0 HD3 LYS A 16 12.260 13.782 3.368 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.119 14.460 4.160 1.00 0.00 H new ATOM 0 HE3 LYS A 16 14.347 14.869 2.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 14.290 16.768 3.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 12.702 16.166 3.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 13.685 15.912 5.331 1.00 0.00 H new ATOM 250 N GLU A 17 13.526 9.925 7.109 1.00 0.00 N ATOM 251 CA GLU A 17 12.579 8.886 7.265 1.00 0.00 C ATOM 252 C GLU A 17 11.362 9.460 7.936 1.00 0.00 C ATOM 253 O GLU A 17 11.380 9.785 9.134 1.00 0.00 O ATOM 254 CB GLU A 17 13.171 7.718 8.036 1.00 0.00 C ATOM 255 CG GLU A 17 12.259 6.518 8.097 1.00 0.00 C ATOM 256 CD GLU A 17 12.936 5.326 8.669 1.00 0.00 C ATOM 257 OE1 GLU A 17 13.073 5.241 9.904 1.00 0.00 O ATOM 258 OE2 GLU A 17 13.395 4.467 7.893 1.00 0.00 O ATOM 0 H GLU A 17 13.908 10.287 7.983 1.00 0.00 H new ATOM 0 HA GLU A 17 12.291 8.485 6.293 1.00 0.00 H new ATOM 0 HB2 GLU A 17 14.113 7.426 7.572 1.00 0.00 H new ATOM 0 HB3 GLU A 17 13.402 8.042 9.051 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.383 6.760 8.699 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.902 6.284 7.094 1.00 0.00 H new ATOM 265 N ALA A 18 10.339 9.626 7.164 1.00 0.00 N ATOM 266 CA ALA A 18 9.130 10.248 7.614 1.00 0.00 C ATOM 267 C ALA A 18 7.980 9.324 7.369 1.00 0.00 C ATOM 268 O ALA A 18 8.117 8.339 6.628 1.00 0.00 O ATOM 269 CB ALA A 18 8.915 11.558 6.873 1.00 0.00 C ATOM 0 H ALA A 18 10.316 9.330 6.188 1.00 0.00 H new ATOM 0 HA ALA A 18 9.203 10.459 8.681 1.00 0.00 H new ATOM 0 HB1 ALA A 18 7.994 12.026 7.220 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.755 12.226 7.064 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.842 11.363 5.803 1.00 0.00 H new ATOM 275 N GLU A 19 6.864 9.601 7.984 1.00 0.00 N ATOM 276 CA GLU A 19 5.707 8.792 7.759 1.00 0.00 C ATOM 277 C GLU A 19 5.021 9.252 6.501 1.00 0.00 C ATOM 278 O GLU A 19 4.365 10.306 6.474 1.00 0.00 O ATOM 279 CB GLU A 19 4.706 8.804 8.928 1.00 0.00 C ATOM 280 CG GLU A 19 5.237 8.319 10.267 1.00 0.00 C ATOM 281 CD GLU A 19 6.140 9.307 10.951 1.00 0.00 C ATOM 282 OE1 GLU A 19 5.632 10.287 11.536 1.00 0.00 O ATOM 283 OE2 GLU A 19 7.359 9.133 10.943 1.00 0.00 O ATOM 0 H GLU A 19 6.735 10.373 8.638 1.00 0.00 H new ATOM 0 HA GLU A 19 6.054 7.763 7.664 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.337 9.822 9.053 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.851 8.186 8.654 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.395 8.095 10.922 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.781 7.386 10.116 1.00 0.00 H new ATOM 290 N LEU A 20 5.181 8.495 5.476 1.00 0.00 N ATOM 291 CA LEU A 20 4.558 8.779 4.222 1.00 0.00 C ATOM 292 C LEU A 20 3.521 7.735 3.984 1.00 0.00 C ATOM 293 O LEU A 20 3.577 6.649 4.567 1.00 0.00 O ATOM 294 CB LEU A 20 5.562 8.780 3.065 1.00 0.00 C ATOM 295 CG LEU A 20 6.658 9.844 3.079 1.00 0.00 C ATOM 296 CD1 LEU A 20 7.582 9.634 1.900 1.00 0.00 C ATOM 297 CD2 LEU A 20 6.058 11.233 3.004 1.00 0.00 C ATOM 0 H LEU A 20 5.753 7.651 5.478 1.00 0.00 H new ATOM 0 HA LEU A 20 4.119 9.776 4.263 1.00 0.00 H new ATOM 0 HB2 LEU A 20 6.043 7.802 3.037 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.003 8.886 2.135 1.00 0.00 H new ATOM 0 HG LEU A 20 7.217 9.753 4.011 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.364 10.394 1.911 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.036 8.645 1.965 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.013 9.712 0.973 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.856 11.975 3.015 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.484 11.332 2.083 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.402 11.393 3.860 1.00 0.00 H new ATOM 309 N VAL A 21 2.578 8.049 3.183 1.00 0.00 N ATOM 310 CA VAL A 21 1.551 7.143 2.880 1.00 0.00 C ATOM 311 C VAL A 21 1.671 6.680 1.426 1.00 0.00 C ATOM 312 O VAL A 21 1.870 7.500 0.525 1.00 0.00 O ATOM 313 CB VAL A 21 0.176 7.778 3.186 1.00 0.00 C ATOM 314 CG1 VAL A 21 -0.089 9.044 2.378 1.00 0.00 C ATOM 315 CG2 VAL A 21 -0.929 6.783 3.032 1.00 0.00 C ATOM 0 H VAL A 21 2.499 8.952 2.716 1.00 0.00 H new ATOM 0 HA VAL A 21 1.644 6.258 3.509 1.00 0.00 H new ATOM 0 HB VAL A 21 0.205 8.088 4.231 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.070 9.443 2.637 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.676 9.787 2.604 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.063 8.809 1.314 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.883 7.261 3.254 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.941 6.408 2.009 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.770 5.953 3.721 1.00 0.00 H new ATOM 325 N PRO A 22 1.654 5.360 1.189 1.00 0.00 N ATOM 326 CA PRO A 22 1.706 4.830 -0.146 1.00 0.00 C ATOM 327 C PRO A 22 0.372 4.993 -0.859 1.00 0.00 C ATOM 328 O PRO A 22 -0.685 4.535 -0.379 1.00 0.00 O ATOM 329 CB PRO A 22 2.063 3.357 0.032 1.00 0.00 C ATOM 330 CG PRO A 22 1.662 3.014 1.420 1.00 0.00 C ATOM 331 CD PRO A 22 1.616 4.297 2.210 1.00 0.00 C ATOM 0 HA PRO A 22 2.434 5.355 -0.764 1.00 0.00 H new ATOM 0 HB2 PRO A 22 1.537 2.736 -0.693 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.129 3.191 -0.120 1.00 0.00 H new ATOM 0 HG2 PRO A 22 0.688 2.524 1.428 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.373 2.317 1.863 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.711 4.359 2.814 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.461 4.373 2.894 1.00 0.00 H new ATOM 339 N GLU A 23 0.440 5.642 -1.977 1.00 0.00 N ATOM 340 CA GLU A 23 -0.699 5.944 -2.815 1.00 0.00 C ATOM 341 C GLU A 23 -1.194 4.708 -3.540 1.00 0.00 C ATOM 342 O GLU A 23 -2.388 4.521 -3.749 1.00 0.00 O ATOM 343 CB GLU A 23 -0.304 7.042 -3.793 1.00 0.00 C ATOM 344 CG GLU A 23 -0.165 8.405 -3.133 1.00 0.00 C ATOM 345 CD GLU A 23 -1.472 8.894 -2.534 1.00 0.00 C ATOM 346 OE1 GLU A 23 -1.833 8.499 -1.412 1.00 0.00 O ATOM 347 OE2 GLU A 23 -2.166 9.699 -3.181 1.00 0.00 O ATOM 0 H GLU A 23 1.320 5.994 -2.355 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.525 6.291 -2.195 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.641 6.776 -4.267 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.051 7.102 -4.584 1.00 0.00 H new ATOM 0 HG2 GLU A 23 0.592 8.351 -2.351 1.00 0.00 H new ATOM 0 HG3 GLU A 23 0.187 9.128 -3.869 1.00 0.00 H new ATOM 354 N LYS A 24 -0.283 3.874 -3.904 1.00 0.00 N ATOM 355 CA LYS A 24 -0.601 2.639 -4.562 1.00 0.00 C ATOM 356 C LYS A 24 0.214 1.548 -3.909 1.00 0.00 C ATOM 357 O LYS A 24 1.383 1.776 -3.599 1.00 0.00 O ATOM 358 CB LYS A 24 -0.278 2.745 -6.058 1.00 0.00 C ATOM 359 CG LYS A 24 -0.673 1.529 -6.864 1.00 0.00 C ATOM 360 CD LYS A 24 -0.324 1.687 -8.330 1.00 0.00 C ATOM 361 CE LYS A 24 -0.770 0.473 -9.139 1.00 0.00 C ATOM 362 NZ LYS A 24 -2.229 0.225 -9.039 1.00 0.00 N ATOM 0 H LYS A 24 0.715 4.024 -3.755 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.663 2.412 -4.470 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.785 3.619 -6.467 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.792 2.914 -6.176 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.170 0.649 -6.464 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.745 1.358 -6.762 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.800 2.585 -8.725 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.752 1.823 -8.437 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.501 0.620 -10.185 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.231 -0.408 -8.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.518 -0.448 -9.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.450 -0.172 -8.103 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.743 1.120 -9.166 1.00 0.00 H new ATOM 376 N VAL A 25 -0.395 0.407 -3.652 1.00 0.00 N ATOM 377 CA VAL A 25 0.291 -0.714 -3.017 1.00 0.00 C ATOM 378 C VAL A 25 0.133 -1.981 -3.858 1.00 0.00 C ATOM 379 O VAL A 25 -0.930 -2.223 -4.435 1.00 0.00 O ATOM 380 CB VAL A 25 -0.220 -0.974 -1.562 1.00 0.00 C ATOM 381 CG1 VAL A 25 0.058 0.219 -0.661 1.00 0.00 C ATOM 382 CG2 VAL A 25 -1.710 -1.295 -1.546 1.00 0.00 C ATOM 0 H VAL A 25 -1.374 0.226 -3.874 1.00 0.00 H new ATOM 0 HA VAL A 25 1.346 -0.448 -2.953 1.00 0.00 H new ATOM 0 HB VAL A 25 0.326 -1.837 -1.180 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.308 0.009 0.344 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.131 0.405 -0.625 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.450 1.099 -1.056 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.033 -1.470 -0.520 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.267 -0.457 -1.964 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.896 -2.188 -2.143 1.00 0.00 H new ATOM 392 N TRP A 26 1.191 -2.744 -3.973 1.00 0.00 N ATOM 393 CA TRP A 26 1.165 -3.986 -4.715 1.00 0.00 C ATOM 394 C TRP A 26 2.149 -4.972 -4.116 1.00 0.00 C ATOM 395 O TRP A 26 3.091 -4.574 -3.431 1.00 0.00 O ATOM 396 CB TRP A 26 1.424 -3.760 -6.233 1.00 0.00 C ATOM 397 CG TRP A 26 2.739 -3.095 -6.606 1.00 0.00 C ATOM 398 CD1 TRP A 26 3.851 -3.703 -7.094 1.00 0.00 C ATOM 399 CD2 TRP A 26 3.058 -1.696 -6.542 1.00 0.00 C ATOM 400 NE1 TRP A 26 4.833 -2.772 -7.339 1.00 0.00 N ATOM 401 CE2 TRP A 26 4.367 -1.538 -7.007 1.00 0.00 C ATOM 402 CE3 TRP A 26 2.364 -0.576 -6.137 1.00 0.00 C ATOM 403 CZ2 TRP A 26 4.984 -0.291 -7.084 1.00 0.00 C ATOM 404 CZ3 TRP A 26 2.969 0.655 -6.204 1.00 0.00 C ATOM 405 CH2 TRP A 26 4.263 0.793 -6.677 1.00 0.00 C ATOM 0 H TRP A 26 2.096 -2.525 -3.556 1.00 0.00 H new ATOM 0 HA TRP A 26 0.164 -4.410 -4.634 1.00 0.00 H new ATOM 0 HB2 TRP A 26 1.376 -4.727 -6.735 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.610 -3.154 -6.631 1.00 0.00 H new ATOM 0 HD1 TRP A 26 3.950 -4.765 -7.265 1.00 0.00 H new ATOM 0 HE1 TRP A 26 5.761 -2.974 -7.710 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.352 -0.666 -5.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 5.994 -0.187 -7.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.426 1.531 -5.882 1.00 0.00 H new ATOM 0 HH2 TRP A 26 4.709 1.775 -6.724 1.00 0.00 H new ATOM 416 N ALA A 27 1.909 -6.241 -4.323 1.00 0.00 N ATOM 417 CA ALA A 27 2.769 -7.270 -3.799 1.00 0.00 C ATOM 418 C ALA A 27 3.376 -8.094 -4.917 1.00 0.00 C ATOM 419 O ALA A 27 2.707 -8.454 -5.893 1.00 0.00 O ATOM 420 CB ALA A 27 2.018 -8.165 -2.822 1.00 0.00 C ATOM 0 H ALA A 27 1.114 -6.590 -4.858 1.00 0.00 H new ATOM 0 HA ALA A 27 3.579 -6.781 -3.259 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.691 -8.933 -2.441 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.646 -7.565 -1.992 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.179 -8.638 -3.333 1.00 0.00 H new ATOM 426 N LEU A 28 4.636 -8.363 -4.789 1.00 0.00 N ATOM 427 CA LEU A 28 5.363 -9.168 -5.732 1.00 0.00 C ATOM 428 C LEU A 28 5.651 -10.486 -5.081 1.00 0.00 C ATOM 429 O LEU A 28 6.550 -10.580 -4.243 1.00 0.00 O ATOM 430 CB LEU A 28 6.700 -8.509 -6.162 1.00 0.00 C ATOM 431 CG LEU A 28 6.646 -7.232 -7.021 1.00 0.00 C ATOM 432 CD1 LEU A 28 6.120 -6.052 -6.234 1.00 0.00 C ATOM 433 CD2 LEU A 28 8.016 -6.922 -7.600 1.00 0.00 C ATOM 0 H LEU A 28 5.204 -8.025 -4.012 1.00 0.00 H new ATOM 0 HA LEU A 28 4.757 -9.284 -6.631 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.261 -8.276 -5.257 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.275 -9.254 -6.711 1.00 0.00 H new ATOM 0 HG LEU A 28 5.952 -7.414 -7.842 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.097 -5.170 -6.873 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.112 -6.271 -5.880 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.772 -5.864 -5.381 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.959 -6.017 -8.204 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.729 -6.773 -6.789 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.344 -7.754 -8.223 1.00 0.00 H new ATOM 445 N ALA A 29 4.869 -11.476 -5.403 1.00 0.00 N ATOM 446 CA ALA A 29 5.041 -12.787 -4.828 1.00 0.00 C ATOM 447 C ALA A 29 5.606 -13.756 -5.858 1.00 0.00 C ATOM 448 O ALA A 29 4.863 -14.275 -6.699 1.00 0.00 O ATOM 449 CB ALA A 29 3.720 -13.304 -4.272 1.00 0.00 C ATOM 0 H ALA A 29 4.098 -11.403 -6.067 1.00 0.00 H new ATOM 0 HA ALA A 29 5.753 -12.710 -4.006 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.869 -14.295 -3.842 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.359 -12.624 -3.500 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.986 -13.364 -5.075 1.00 0.00 H new ATOM 455 N PRO A 30 6.928 -13.966 -5.868 1.00 0.00 N ATOM 456 CA PRO A 30 7.560 -14.907 -6.769 1.00 0.00 C ATOM 457 C PRO A 30 7.424 -16.314 -6.222 1.00 0.00 C ATOM 458 O PRO A 30 7.279 -16.515 -5.003 1.00 0.00 O ATOM 459 CB PRO A 30 9.042 -14.484 -6.778 1.00 0.00 C ATOM 460 CG PRO A 30 9.119 -13.276 -5.907 1.00 0.00 C ATOM 461 CD PRO A 30 7.914 -13.319 -5.020 1.00 0.00 C ATOM 0 HA PRO A 30 7.116 -14.903 -7.765 1.00 0.00 H new ATOM 0 HB2 PRO A 30 9.680 -15.282 -6.399 1.00 0.00 H new ATOM 0 HB3 PRO A 30 9.380 -14.260 -7.790 1.00 0.00 H new ATOM 0 HG2 PRO A 30 10.036 -13.280 -5.318 1.00 0.00 H new ATOM 0 HG3 PRO A 30 9.129 -12.365 -6.506 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.101 -13.886 -4.108 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.597 -12.321 -4.716 1.00 0.00 H new ATOM 469 N LYS A 31 7.479 -17.271 -7.085 1.00 0.00 N ATOM 470 CA LYS A 31 7.306 -18.640 -6.693 1.00 0.00 C ATOM 471 C LYS A 31 8.532 -19.127 -5.944 1.00 0.00 C ATOM 472 O LYS A 31 9.674 -18.923 -6.384 1.00 0.00 O ATOM 473 CB LYS A 31 6.983 -19.486 -7.912 1.00 0.00 C ATOM 474 CG LYS A 31 5.725 -19.003 -8.612 1.00 0.00 C ATOM 475 CD LYS A 31 5.427 -19.770 -9.874 1.00 0.00 C ATOM 476 CE LYS A 31 4.178 -19.219 -10.543 1.00 0.00 C ATOM 477 NZ LYS A 31 3.845 -19.949 -11.774 1.00 0.00 N ATOM 0 H LYS A 31 7.645 -17.133 -8.082 1.00 0.00 H new ATOM 0 HA LYS A 31 6.463 -18.730 -6.008 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.821 -19.457 -8.608 1.00 0.00 H new ATOM 0 HB3 LYS A 31 6.856 -20.526 -7.610 1.00 0.00 H new ATOM 0 HG2 LYS A 31 4.879 -19.091 -7.930 1.00 0.00 H new ATOM 0 HG3 LYS A 31 5.832 -17.945 -8.852 1.00 0.00 H new ATOM 0 HD2 LYS A 31 6.274 -19.703 -10.557 1.00 0.00 H new ATOM 0 HD3 LYS A 31 5.288 -20.826 -9.642 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.339 -19.277 -9.849 1.00 0.00 H new ATOM 0 HE3 LYS A 31 4.327 -18.165 -10.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 2.987 -19.541 -12.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 4.634 -19.873 -12.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.678 -20.950 -11.549 1.00 0.00 H new ATOM 491 N GLY A 32 8.298 -19.681 -4.781 1.00 0.00 N ATOM 492 CA GLY A 32 9.368 -20.141 -3.938 1.00 0.00 C ATOM 493 C GLY A 32 9.682 -19.134 -2.852 1.00 0.00 C ATOM 494 O GLY A 32 10.342 -19.445 -1.873 1.00 0.00 O ATOM 0 H GLY A 32 7.365 -19.825 -4.395 1.00 0.00 H new ATOM 0 HA2 GLY A 32 9.094 -21.094 -3.485 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.258 -20.319 -4.541 1.00 0.00 H new ATOM 498 N ARG A 33 9.198 -17.922 -3.018 1.00 0.00 N ATOM 499 CA ARG A 33 9.474 -16.861 -2.070 1.00 0.00 C ATOM 500 C ARG A 33 8.196 -16.381 -1.428 1.00 0.00 C ATOM 501 O ARG A 33 7.107 -16.616 -1.964 1.00 0.00 O ATOM 502 CB ARG A 33 10.253 -15.684 -2.714 1.00 0.00 C ATOM 503 CG ARG A 33 11.736 -15.970 -3.017 1.00 0.00 C ATOM 504 CD ARG A 33 11.926 -16.989 -4.131 1.00 0.00 C ATOM 505 NE ARG A 33 13.316 -17.437 -4.248 1.00 0.00 N ATOM 506 CZ ARG A 33 13.807 -18.157 -5.271 1.00 0.00 C ATOM 507 NH1 ARG A 33 13.038 -18.460 -6.317 1.00 0.00 N ATOM 508 NH2 ARG A 33 15.058 -18.575 -5.252 1.00 0.00 N ATOM 0 H ARG A 33 8.609 -17.645 -3.803 1.00 0.00 H new ATOM 0 HA ARG A 33 10.119 -17.276 -1.295 1.00 0.00 H new ATOM 0 HB2 ARG A 33 9.756 -15.405 -3.643 1.00 0.00 H new ATOM 0 HB3 ARG A 33 10.194 -14.822 -2.049 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.231 -15.039 -3.294 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.223 -16.333 -2.112 1.00 0.00 H new ATOM 0 HD2 ARG A 33 11.284 -17.850 -3.945 1.00 0.00 H new ATOM 0 HD3 ARG A 33 11.607 -16.552 -5.077 1.00 0.00 H new ATOM 0 HE ARG A 33 13.959 -17.184 -3.497 1.00 0.00 H new ATOM 0 HH11 ARG A 33 12.068 -18.145 -6.345 1.00 0.00 H new ATOM 0 HH12 ARG A 33 13.419 -19.007 -7.089 1.00 0.00 H new ATOM 0 HH21 ARG A 33 15.658 -18.352 -4.458 1.00 0.00 H new ATOM 0 HH22 ARG A 33 15.425 -19.121 -6.031 1.00 0.00 H new ATOM 522 N LYS A 34 8.319 -15.748 -0.274 1.00 0.00 N ATOM 523 CA LYS A 34 7.163 -15.240 0.463 1.00 0.00 C ATOM 524 C LYS A 34 6.518 -14.064 -0.265 1.00 0.00 C ATOM 525 O LYS A 34 5.305 -13.860 -0.192 1.00 0.00 O ATOM 526 CB LYS A 34 7.564 -14.799 1.884 1.00 0.00 C ATOM 527 CG LYS A 34 8.572 -13.657 1.918 1.00 0.00 C ATOM 528 CD LYS A 34 8.838 -13.173 3.321 1.00 0.00 C ATOM 529 CE LYS A 34 9.793 -11.992 3.325 1.00 0.00 C ATOM 530 NZ LYS A 34 9.238 -10.797 2.623 1.00 0.00 N ATOM 0 H LYS A 34 9.215 -15.570 0.180 1.00 0.00 H new ATOM 0 HA LYS A 34 6.442 -16.054 0.531 1.00 0.00 H new ATOM 0 HB2 LYS A 34 6.668 -14.495 2.425 1.00 0.00 H new ATOM 0 HB3 LYS A 34 7.982 -15.655 2.414 1.00 0.00 H new ATOM 0 HG2 LYS A 34 9.507 -13.987 1.466 1.00 0.00 H new ATOM 0 HG3 LYS A 34 8.201 -12.829 1.314 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.899 -12.885 3.793 1.00 0.00 H new ATOM 0 HD3 LYS A 34 9.258 -13.985 3.915 1.00 0.00 H new ATOM 0 HE2 LYS A 34 10.029 -11.725 4.355 1.00 0.00 H new ATOM 0 HE3 LYS A 34 10.729 -12.285 2.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 9.841 -9.971 2.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 9.211 -10.977 1.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.275 -10.609 2.967 1.00 0.00 H new ATOM 544 N GLY A 35 7.333 -13.284 -0.933 1.00 0.00 N ATOM 545 CA GLY A 35 6.846 -12.138 -1.614 1.00 0.00 C ATOM 546 C GLY A 35 7.228 -10.861 -0.904 1.00 0.00 C ATOM 547 O GLY A 35 7.645 -10.883 0.279 1.00 0.00 O ATOM 0 H GLY A 35 8.339 -13.434 -1.012 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.242 -12.122 -2.629 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.761 -12.198 -1.697 1.00 0.00 H new ATOM 551 N VAL A 36 7.131 -9.772 -1.613 1.00 0.00 N ATOM 552 CA VAL A 36 7.423 -8.462 -1.081 1.00 0.00 C ATOM 553 C VAL A 36 6.268 -7.533 -1.360 1.00 0.00 C ATOM 554 O VAL A 36 5.493 -7.767 -2.278 1.00 0.00 O ATOM 555 CB VAL A 36 8.735 -7.848 -1.666 1.00 0.00 C ATOM 556 CG1 VAL A 36 9.953 -8.606 -1.191 1.00 0.00 C ATOM 557 CG2 VAL A 36 8.704 -7.812 -3.190 1.00 0.00 C ATOM 0 H VAL A 36 6.843 -9.764 -2.591 1.00 0.00 H new ATOM 0 HA VAL A 36 7.571 -8.580 -0.008 1.00 0.00 H new ATOM 0 HB VAL A 36 8.799 -6.823 -1.300 1.00 0.00 H new ATOM 0 HG11 VAL A 36 10.850 -8.155 -1.615 1.00 0.00 H new ATOM 0 HG12 VAL A 36 10.006 -8.565 -0.103 1.00 0.00 H new ATOM 0 HG13 VAL A 36 9.883 -9.645 -1.512 1.00 0.00 H new ATOM 0 HG21 VAL A 36 9.632 -7.379 -3.563 1.00 0.00 H new ATOM 0 HG22 VAL A 36 8.596 -8.826 -3.576 1.00 0.00 H new ATOM 0 HG23 VAL A 36 7.862 -7.206 -3.523 1.00 0.00 H new ATOM 567 N LYS A 37 6.156 -6.507 -0.582 1.00 0.00 N ATOM 568 CA LYS A 37 5.119 -5.519 -0.749 1.00 0.00 C ATOM 569 C LYS A 37 5.790 -4.239 -1.149 1.00 0.00 C ATOM 570 O LYS A 37 6.841 -3.932 -0.619 1.00 0.00 O ATOM 571 CB LYS A 37 4.345 -5.314 0.567 1.00 0.00 C ATOM 572 CG LYS A 37 3.529 -6.517 1.032 1.00 0.00 C ATOM 573 CD LYS A 37 2.767 -6.194 2.312 1.00 0.00 C ATOM 574 CE LYS A 37 1.785 -7.298 2.702 1.00 0.00 C ATOM 575 NZ LYS A 37 2.439 -8.558 3.111 1.00 0.00 N ATOM 0 H LYS A 37 6.785 -6.321 0.199 1.00 0.00 H new ATOM 0 HA LYS A 37 4.405 -5.843 -1.506 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.055 -5.051 1.351 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.674 -4.464 0.447 1.00 0.00 H new ATOM 0 HG2 LYS A 37 2.828 -6.810 0.251 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.190 -7.367 1.202 1.00 0.00 H new ATOM 0 HD2 LYS A 37 3.477 -6.040 3.125 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.224 -5.258 2.181 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.158 -6.942 3.520 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.125 -7.499 1.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.739 -9.327 3.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.201 -8.787 2.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 2.838 -8.448 4.065 1.00 0.00 H new ATOM 589 N ILE A 38 5.239 -3.528 -2.092 1.00 0.00 N ATOM 590 CA ILE A 38 5.806 -2.271 -2.536 1.00 0.00 C ATOM 591 C ILE A 38 4.711 -1.235 -2.645 1.00 0.00 C ATOM 592 O ILE A 38 3.581 -1.551 -3.028 1.00 0.00 O ATOM 593 CB ILE A 38 6.574 -2.411 -3.903 1.00 0.00 C ATOM 594 CG1 ILE A 38 7.751 -3.396 -3.759 1.00 0.00 C ATOM 595 CG2 ILE A 38 7.097 -1.051 -4.384 1.00 0.00 C ATOM 596 CD1 ILE A 38 8.537 -3.639 -5.030 1.00 0.00 C ATOM 0 H ILE A 38 4.384 -3.797 -2.579 1.00 0.00 H new ATOM 0 HA ILE A 38 6.540 -1.954 -1.795 1.00 0.00 H new ATOM 0 HB ILE A 38 5.871 -2.795 -4.642 1.00 0.00 H new ATOM 0 HG12 ILE A 38 8.431 -3.018 -2.995 1.00 0.00 H new ATOM 0 HG13 ILE A 38 7.366 -4.350 -3.399 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.623 -1.177 -5.330 1.00 0.00 H new ATOM 0 HG22 ILE A 38 6.259 -0.368 -4.523 1.00 0.00 H new ATOM 0 HG23 ILE A 38 7.780 -0.640 -3.641 1.00 0.00 H new ATOM 0 HD11 ILE A 38 9.343 -4.345 -4.830 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.876 -4.050 -5.793 1.00 0.00 H new ATOM 0 HD13 ILE A 38 8.958 -2.698 -5.383 1.00 0.00 H new ATOM 608 N GLY A 39 5.026 -0.032 -2.258 1.00 0.00 N ATOM 609 CA GLY A 39 4.100 1.034 -2.336 1.00 0.00 C ATOM 610 C GLY A 39 4.720 2.223 -2.991 1.00 0.00 C ATOM 611 O GLY A 39 5.944 2.407 -2.929 1.00 0.00 O ATOM 0 H GLY A 39 5.938 0.226 -1.880 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.222 0.719 -2.899 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.759 1.300 -1.336 1.00 0.00 H new ATOM 615 N LEU A 40 3.914 2.996 -3.639 1.00 0.00 N ATOM 616 CA LEU A 40 4.364 4.188 -4.302 1.00 0.00 C ATOM 617 C LEU A 40 4.180 5.392 -3.392 1.00 0.00 C ATOM 618 O LEU A 40 3.079 5.645 -2.892 1.00 0.00 O ATOM 619 CB LEU A 40 3.616 4.369 -5.630 1.00 0.00 C ATOM 620 CG LEU A 40 3.937 5.629 -6.434 1.00 0.00 C ATOM 621 CD1 LEU A 40 5.404 5.681 -6.783 1.00 0.00 C ATOM 622 CD2 LEU A 40 3.120 5.668 -7.694 1.00 0.00 C ATOM 0 H LEU A 40 2.913 2.822 -3.728 1.00 0.00 H new ATOM 0 HA LEU A 40 5.427 4.096 -4.527 1.00 0.00 H new ATOM 0 HB2 LEU A 40 3.824 3.503 -6.258 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.546 4.362 -5.421 1.00 0.00 H new ATOM 0 HG LEU A 40 3.690 6.494 -5.818 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.610 6.586 -7.355 1.00 0.00 H new ATOM 0 HD12 LEU A 40 5.996 5.688 -5.868 1.00 0.00 H new ATOM 0 HD13 LEU A 40 5.667 4.807 -7.379 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.360 6.571 -8.255 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.346 4.792 -8.302 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.060 5.669 -7.440 1.00 0.00 H new ATOM 634 N PHE A 41 5.251 6.100 -3.179 1.00 0.00 N ATOM 635 CA PHE A 41 5.304 7.256 -2.308 1.00 0.00 C ATOM 636 C PHE A 41 5.797 8.452 -3.098 1.00 0.00 C ATOM 637 O PHE A 41 6.093 8.336 -4.278 1.00 0.00 O ATOM 638 CB PHE A 41 6.321 7.026 -1.186 1.00 0.00 C ATOM 639 CG PHE A 41 6.052 5.884 -0.256 1.00 0.00 C ATOM 640 CD1 PHE A 41 5.297 6.072 0.876 1.00 0.00 C ATOM 641 CD2 PHE A 41 6.587 4.627 -0.500 1.00 0.00 C ATOM 642 CE1 PHE A 41 5.074 5.039 1.756 1.00 0.00 C ATOM 643 CE2 PHE A 41 6.362 3.586 0.375 1.00 0.00 C ATOM 644 CZ PHE A 41 5.602 3.795 1.506 1.00 0.00 C ATOM 0 H PHE A 41 6.147 5.887 -3.618 1.00 0.00 H new ATOM 0 HA PHE A 41 4.307 7.423 -1.900 1.00 0.00 H new ATOM 0 HB2 PHE A 41 7.299 6.871 -1.641 1.00 0.00 H new ATOM 0 HB3 PHE A 41 6.386 7.939 -0.594 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.873 7.044 1.078 1.00 0.00 H new ATOM 0 HD2 PHE A 41 7.185 4.463 -1.384 1.00 0.00 H new ATOM 0 HE1 PHE A 41 4.483 5.206 2.645 1.00 0.00 H new ATOM 0 HE2 PHE A 41 6.780 2.610 0.175 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.422 2.983 2.194 1.00 0.00 H new ATOM 654 N LYS A 42 5.902 9.579 -2.443 1.00 0.00 N ATOM 655 CA LYS A 42 6.492 10.761 -3.019 1.00 0.00 C ATOM 656 C LYS A 42 7.444 11.362 -2.018 1.00 0.00 C ATOM 657 O LYS A 42 7.095 11.506 -0.843 1.00 0.00 O ATOM 658 CB LYS A 42 5.437 11.797 -3.438 1.00 0.00 C ATOM 659 CG LYS A 42 6.043 13.102 -3.952 1.00 0.00 C ATOM 660 CD LYS A 42 4.987 14.148 -4.238 1.00 0.00 C ATOM 661 CE LYS A 42 5.628 15.489 -4.565 1.00 0.00 C ATOM 662 NZ LYS A 42 4.626 16.537 -4.815 1.00 0.00 N ATOM 0 H LYS A 42 5.577 9.704 -1.484 1.00 0.00 H new ATOM 0 HA LYS A 42 7.023 10.471 -3.926 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.804 11.367 -4.215 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.793 12.014 -2.586 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.746 13.490 -3.215 1.00 0.00 H new ATOM 0 HG3 LYS A 42 6.611 12.904 -4.861 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.365 13.824 -5.072 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.331 14.255 -3.374 1.00 0.00 H new ATOM 0 HE2 LYS A 42 6.271 15.793 -3.739 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.265 15.381 -5.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.107 17.433 -5.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.028 16.260 -5.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.034 16.660 -3.969 1.00 0.00 H new ATOM 676 N ASP A 43 8.631 11.687 -2.465 1.00 0.00 N ATOM 677 CA ASP A 43 9.632 12.290 -1.613 1.00 0.00 C ATOM 678 C ASP A 43 9.325 13.762 -1.475 1.00 0.00 C ATOM 679 O ASP A 43 9.268 14.479 -2.478 1.00 0.00 O ATOM 680 CB ASP A 43 11.035 12.101 -2.189 1.00 0.00 C ATOM 681 CG ASP A 43 12.102 12.755 -1.334 1.00 0.00 C ATOM 682 OD1 ASP A 43 12.375 13.947 -1.534 1.00 0.00 O ATOM 683 OD2 ASP A 43 12.685 12.089 -0.472 1.00 0.00 O ATOM 0 H ASP A 43 8.933 11.542 -3.428 1.00 0.00 H new ATOM 0 HA ASP A 43 9.607 11.805 -0.637 1.00 0.00 H new ATOM 0 HB2 ASP A 43 11.248 11.036 -2.279 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.072 12.520 -3.195 1.00 0.00 H new ATOM 688 N PRO A 44 9.120 14.239 -0.256 1.00 0.00 N ATOM 689 CA PRO A 44 8.717 15.621 -0.018 1.00 0.00 C ATOM 690 C PRO A 44 9.840 16.663 -0.194 1.00 0.00 C ATOM 691 O PRO A 44 9.575 17.878 -0.161 1.00 0.00 O ATOM 692 CB PRO A 44 8.224 15.597 1.429 1.00 0.00 C ATOM 693 CG PRO A 44 8.985 14.485 2.073 1.00 0.00 C ATOM 694 CD PRO A 44 9.233 13.463 1.002 1.00 0.00 C ATOM 0 HA PRO A 44 7.972 15.935 -0.749 1.00 0.00 H new ATOM 0 HB2 PRO A 44 8.415 16.547 1.928 1.00 0.00 H new ATOM 0 HB3 PRO A 44 7.149 15.421 1.478 1.00 0.00 H new ATOM 0 HG2 PRO A 44 9.925 14.848 2.488 1.00 0.00 H new ATOM 0 HG3 PRO A 44 8.418 14.053 2.898 1.00 0.00 H new ATOM 0 HD2 PRO A 44 10.218 13.007 1.104 1.00 0.00 H new ATOM 0 HD3 PRO A 44 8.502 12.656 1.042 1.00 0.00 H new ATOM 702 N GLU A 45 11.074 16.219 -0.340 1.00 0.00 N ATOM 703 CA GLU A 45 12.166 17.155 -0.471 1.00 0.00 C ATOM 704 C GLU A 45 12.581 17.355 -1.930 1.00 0.00 C ATOM 705 O GLU A 45 12.861 18.475 -2.360 1.00 0.00 O ATOM 706 CB GLU A 45 13.330 16.771 0.433 1.00 0.00 C ATOM 707 CG GLU A 45 14.438 17.806 0.493 1.00 0.00 C ATOM 708 CD GLU A 45 15.368 17.555 1.637 1.00 0.00 C ATOM 709 OE1 GLU A 45 14.952 17.775 2.795 1.00 0.00 O ATOM 710 OE2 GLU A 45 16.514 17.121 1.418 1.00 0.00 O ATOM 0 H GLU A 45 11.339 15.235 -0.370 1.00 0.00 H new ATOM 0 HA GLU A 45 11.813 18.128 -0.130 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.952 16.601 1.441 1.00 0.00 H new ATOM 0 HB3 GLU A 45 13.749 15.826 0.086 1.00 0.00 H new ATOM 0 HG2 GLU A 45 14.999 17.793 -0.442 1.00 0.00 H new ATOM 0 HG3 GLU A 45 14.002 18.800 0.590 1.00 0.00 H new ATOM 717 N THR A 46 12.627 16.286 -2.675 1.00 0.00 N ATOM 718 CA THR A 46 12.991 16.351 -4.069 1.00 0.00 C ATOM 719 C THR A 46 11.751 16.506 -4.956 1.00 0.00 C ATOM 720 O THR A 46 11.825 17.055 -6.070 1.00 0.00 O ATOM 721 CB THR A 46 13.824 15.118 -4.490 1.00 0.00 C ATOM 722 OG1 THR A 46 13.150 13.915 -4.092 1.00 0.00 O ATOM 723 CG2 THR A 46 15.208 15.157 -3.853 1.00 0.00 C ATOM 0 H THR A 46 12.415 15.347 -2.338 1.00 0.00 H new ATOM 0 HA THR A 46 13.614 17.235 -4.207 1.00 0.00 H new ATOM 0 HB THR A 46 13.936 15.135 -5.574 1.00 0.00 H new ATOM 0 HG1 THR A 46 13.215 13.810 -3.120 1.00 0.00 H new ATOM 0 HG21 THR A 46 15.776 14.280 -4.163 1.00 0.00 H new ATOM 0 HG22 THR A 46 15.730 16.059 -4.172 1.00 0.00 H new ATOM 0 HG23 THR A 46 15.109 15.160 -2.768 1.00 0.00 H new ATOM 731 N GLY A 47 10.617 16.037 -4.458 1.00 0.00 N ATOM 732 CA GLY A 47 9.374 16.163 -5.173 1.00 0.00 C ATOM 733 C GLY A 47 9.188 15.107 -6.237 1.00 0.00 C ATOM 734 O GLY A 47 8.536 15.350 -7.256 1.00 0.00 O ATOM 0 H GLY A 47 10.541 15.565 -3.557 1.00 0.00 H new ATOM 0 HA2 GLY A 47 8.548 16.105 -4.465 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.328 17.148 -5.637 1.00 0.00 H new ATOM 738 N LYS A 48 9.741 13.945 -6.015 1.00 0.00 N ATOM 739 CA LYS A 48 9.623 12.866 -6.971 1.00 0.00 C ATOM 740 C LYS A 48 8.935 11.674 -6.335 1.00 0.00 C ATOM 741 O LYS A 48 9.089 11.428 -5.133 1.00 0.00 O ATOM 742 CB LYS A 48 11.006 12.471 -7.523 1.00 0.00 C ATOM 743 CG LYS A 48 12.004 12.044 -6.454 1.00 0.00 C ATOM 744 CD LYS A 48 13.351 11.686 -7.052 1.00 0.00 C ATOM 745 CE LYS A 48 14.349 11.313 -5.966 1.00 0.00 C ATOM 746 NZ LYS A 48 15.663 10.933 -6.518 1.00 0.00 N ATOM 0 H LYS A 48 10.280 13.716 -5.180 1.00 0.00 H new ATOM 0 HA LYS A 48 9.014 13.210 -7.807 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.882 11.655 -8.235 1.00 0.00 H new ATOM 0 HB3 LYS A 48 11.420 13.315 -8.075 1.00 0.00 H new ATOM 0 HG2 LYS A 48 12.130 12.850 -5.731 1.00 0.00 H new ATOM 0 HG3 LYS A 48 11.609 11.187 -5.909 1.00 0.00 H new ATOM 0 HD2 LYS A 48 13.235 10.853 -7.746 1.00 0.00 H new ATOM 0 HD3 LYS A 48 13.733 12.529 -7.627 1.00 0.00 H new ATOM 0 HE2 LYS A 48 14.473 12.155 -5.286 1.00 0.00 H new ATOM 0 HE3 LYS A 48 13.951 10.485 -5.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 16.308 10.688 -5.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 15.551 10.112 -7.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 16.057 11.731 -7.056 1.00 0.00 H new ATOM 760 N TYR A 49 8.159 10.974 -7.115 1.00 0.00 N ATOM 761 CA TYR A 49 7.488 9.781 -6.666 1.00 0.00 C ATOM 762 C TYR A 49 8.446 8.616 -6.699 1.00 0.00 C ATOM 763 O TYR A 49 9.248 8.493 -7.629 1.00 0.00 O ATOM 764 CB TYR A 49 6.238 9.487 -7.512 1.00 0.00 C ATOM 765 CG TYR A 49 5.049 10.392 -7.224 1.00 0.00 C ATOM 766 CD1 TYR A 49 4.999 11.695 -7.694 1.00 0.00 C ATOM 767 CD2 TYR A 49 3.971 9.926 -6.474 1.00 0.00 C ATOM 768 CE1 TYR A 49 3.918 12.508 -7.427 1.00 0.00 C ATOM 769 CE2 TYR A 49 2.883 10.732 -6.203 1.00 0.00 C ATOM 770 CZ TYR A 49 2.862 12.024 -6.684 1.00 0.00 C ATOM 771 OH TYR A 49 1.781 12.842 -6.425 1.00 0.00 O ATOM 0 H TYR A 49 7.972 11.215 -8.088 1.00 0.00 H new ATOM 0 HA TYR A 49 7.154 9.938 -5.640 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.500 9.578 -8.566 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.938 8.452 -7.346 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.821 12.080 -8.279 1.00 0.00 H new ATOM 0 HD2 TYR A 49 3.987 8.914 -6.097 1.00 0.00 H new ATOM 0 HE1 TYR A 49 3.898 13.522 -7.799 1.00 0.00 H new ATOM 0 HE2 TYR A 49 2.056 10.354 -5.620 1.00 0.00 H new ATOM 0 HH TYR A 49 1.121 12.353 -5.891 1.00 0.00 H new ATOM 781 N PHE A 50 8.404 7.787 -5.692 1.00 0.00 N ATOM 782 CA PHE A 50 9.282 6.652 -5.633 1.00 0.00 C ATOM 783 C PHE A 50 8.541 5.466 -5.071 1.00 0.00 C ATOM 784 O PHE A 50 7.725 5.610 -4.169 1.00 0.00 O ATOM 785 CB PHE A 50 10.546 6.959 -4.770 1.00 0.00 C ATOM 786 CG PHE A 50 10.308 7.136 -3.272 1.00 0.00 C ATOM 787 CD1 PHE A 50 9.800 8.321 -2.757 1.00 0.00 C ATOM 788 CD2 PHE A 50 10.605 6.104 -2.385 1.00 0.00 C ATOM 789 CE1 PHE A 50 9.593 8.470 -1.391 1.00 0.00 C ATOM 790 CE2 PHE A 50 10.402 6.249 -1.023 1.00 0.00 C ATOM 791 CZ PHE A 50 9.894 7.431 -0.525 1.00 0.00 C ATOM 0 H PHE A 50 7.769 7.877 -4.899 1.00 0.00 H new ATOM 0 HA PHE A 50 9.617 6.423 -6.645 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.263 6.150 -4.911 1.00 0.00 H new ATOM 0 HB3 PHE A 50 11.011 7.867 -5.153 1.00 0.00 H new ATOM 0 HD1 PHE A 50 9.563 9.136 -3.425 1.00 0.00 H new ATOM 0 HD2 PHE A 50 11.001 5.174 -2.766 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.197 9.397 -1.004 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.641 5.438 -0.351 1.00 0.00 H new ATOM 0 HZ PHE A 50 9.731 7.546 0.536 1.00 0.00 H new ATOM 801 N ARG A 51 8.781 4.316 -5.617 1.00 0.00 N ATOM 802 CA ARG A 51 8.233 3.121 -5.081 1.00 0.00 C ATOM 803 C ARG A 51 9.240 2.510 -4.127 1.00 0.00 C ATOM 804 O ARG A 51 10.452 2.528 -4.389 1.00 0.00 O ATOM 805 CB ARG A 51 7.803 2.152 -6.189 1.00 0.00 C ATOM 806 CG ARG A 51 8.862 1.837 -7.231 1.00 0.00 C ATOM 807 CD ARG A 51 8.334 0.866 -8.277 1.00 0.00 C ATOM 808 NE ARG A 51 9.283 0.669 -9.377 1.00 0.00 N ATOM 809 CZ ARG A 51 9.074 -0.089 -10.465 1.00 0.00 C ATOM 810 NH1 ARG A 51 7.958 -0.799 -10.592 1.00 0.00 N ATOM 811 NH2 ARG A 51 9.987 -0.136 -11.417 1.00 0.00 N ATOM 0 H ARG A 51 9.362 4.184 -6.445 1.00 0.00 H new ATOM 0 HA ARG A 51 7.324 3.349 -4.525 1.00 0.00 H new ATOM 0 HB2 ARG A 51 7.484 1.218 -5.727 1.00 0.00 H new ATOM 0 HB3 ARG A 51 6.933 2.570 -6.696 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.184 2.758 -7.716 1.00 0.00 H new ATOM 0 HG3 ARG A 51 9.739 1.410 -6.744 1.00 0.00 H new ATOM 0 HD2 ARG A 51 8.122 -0.094 -7.806 1.00 0.00 H new ATOM 0 HD3 ARG A 51 7.391 1.241 -8.675 1.00 0.00 H new ATOM 0 HE ARG A 51 10.180 1.150 -9.310 1.00 0.00 H new ATOM 0 HH11 ARG A 51 7.250 -0.771 -9.859 1.00 0.00 H new ATOM 0 HH12 ARG A 51 7.810 -1.372 -11.423 1.00 0.00 H new ATOM 0 HH21 ARG A 51 10.848 0.403 -11.325 1.00 0.00 H new ATOM 0 HH22 ARG A 51 9.831 -0.711 -12.245 1.00 0.00 H new ATOM 825 N HIS A 52 8.767 2.037 -3.016 1.00 0.00 N ATOM 826 CA HIS A 52 9.625 1.485 -1.997 1.00 0.00 C ATOM 827 C HIS A 52 8.915 0.298 -1.388 1.00 0.00 C ATOM 828 O HIS A 52 7.683 0.296 -1.313 1.00 0.00 O ATOM 829 CB HIS A 52 9.884 2.558 -0.921 1.00 0.00 C ATOM 830 CG HIS A 52 10.937 2.220 0.098 1.00 0.00 C ATOM 831 ND1 HIS A 52 10.684 1.513 1.252 1.00 0.00 N ATOM 832 CD2 HIS A 52 12.251 2.542 0.147 1.00 0.00 C ATOM 833 CE1 HIS A 52 11.787 1.426 1.961 1.00 0.00 C ATOM 834 NE2 HIS A 52 12.750 2.035 1.315 1.00 0.00 N ATOM 0 H HIS A 52 7.774 2.020 -2.783 1.00 0.00 H new ATOM 0 HA HIS A 52 10.581 1.172 -2.417 1.00 0.00 H new ATOM 0 HB2 HIS A 52 10.171 3.484 -1.419 1.00 0.00 H new ATOM 0 HB3 HIS A 52 8.948 2.755 -0.398 1.00 0.00 H new ATOM 0 HD1 HIS A 52 9.781 1.118 1.516 1.00 0.00 H new ATOM 0 HD2 HIS A 52 12.803 3.096 -0.598 1.00 0.00 H new ATOM 0 HE1 HIS A 52 11.883 0.934 2.918 1.00 0.00 H new ATOM 843 N LYS A 53 9.665 -0.704 -0.977 1.00 0.00 N ATOM 844 CA LYS A 53 9.077 -1.876 -0.377 1.00 0.00 C ATOM 845 C LYS A 53 8.492 -1.538 0.986 1.00 0.00 C ATOM 846 O LYS A 53 9.023 -0.681 1.723 1.00 0.00 O ATOM 847 CB LYS A 53 10.080 -3.044 -0.299 1.00 0.00 C ATOM 848 CG LYS A 53 11.289 -2.783 0.578 1.00 0.00 C ATOM 849 CD LYS A 53 12.311 -3.918 0.520 1.00 0.00 C ATOM 850 CE LYS A 53 12.839 -4.125 -0.896 1.00 0.00 C ATOM 851 NZ LYS A 53 13.947 -5.094 -0.944 1.00 0.00 N ATOM 0 H LYS A 53 10.682 -0.727 -1.049 1.00 0.00 H new ATOM 0 HA LYS A 53 8.262 -2.211 -1.019 1.00 0.00 H new ATOM 0 HB2 LYS A 53 9.561 -3.927 0.075 1.00 0.00 H new ATOM 0 HB3 LYS A 53 10.423 -3.279 -1.307 1.00 0.00 H new ATOM 0 HG2 LYS A 53 11.765 -1.853 0.267 1.00 0.00 H new ATOM 0 HG3 LYS A 53 10.963 -2.645 1.609 1.00 0.00 H new ATOM 0 HD2 LYS A 53 13.142 -3.695 1.190 1.00 0.00 H new ATOM 0 HD3 LYS A 53 11.852 -4.840 0.877 1.00 0.00 H new ATOM 0 HE2 LYS A 53 12.028 -4.472 -1.537 1.00 0.00 H new ATOM 0 HE3 LYS A 53 13.177 -3.170 -1.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 14.272 -5.201 -1.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 14.733 -4.752 -0.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 13.620 -6.014 -0.585 1.00 0.00 H new ATOM 865 N LEU A 54 7.412 -2.168 1.294 1.00 0.00 N ATOM 866 CA LEU A 54 6.687 -1.940 2.509 1.00 0.00 C ATOM 867 C LEU A 54 6.997 -3.079 3.472 1.00 0.00 C ATOM 868 O LEU A 54 7.607 -4.082 3.070 1.00 0.00 O ATOM 869 CB LEU A 54 5.184 -1.957 2.222 1.00 0.00 C ATOM 870 CG LEU A 54 4.693 -1.135 1.041 1.00 0.00 C ATOM 871 CD1 LEU A 54 3.231 -1.395 0.799 1.00 0.00 C ATOM 872 CD2 LEU A 54 4.898 0.322 1.310 1.00 0.00 C ATOM 0 H LEU A 54 6.991 -2.878 0.694 1.00 0.00 H new ATOM 0 HA LEU A 54 6.973 -0.977 2.932 1.00 0.00 H new ATOM 0 HB2 LEU A 54 4.882 -2.992 2.062 1.00 0.00 H new ATOM 0 HB3 LEU A 54 4.666 -1.608 3.115 1.00 0.00 H new ATOM 0 HG LEU A 54 5.261 -1.424 0.157 1.00 0.00 H new ATOM 0 HD11 LEU A 54 2.891 -0.801 -0.049 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.080 -2.453 0.584 1.00 0.00 H new ATOM 0 HD13 LEU A 54 2.661 -1.120 1.686 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.543 0.903 0.458 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.341 0.609 2.202 1.00 0.00 H new ATOM 0 HD23 LEU A 54 5.959 0.517 1.466 1.00 0.00 H new ATOM 884 N PRO A 55 6.602 -2.954 4.741 1.00 0.00 N ATOM 885 CA PRO A 55 6.769 -4.013 5.724 1.00 0.00 C ATOM 886 C PRO A 55 5.877 -5.203 5.364 1.00 0.00 C ATOM 887 O PRO A 55 4.814 -5.027 4.744 1.00 0.00 O ATOM 888 CB PRO A 55 6.284 -3.359 7.041 1.00 0.00 C ATOM 889 CG PRO A 55 6.303 -1.897 6.761 1.00 0.00 C ATOM 890 CD PRO A 55 5.940 -1.785 5.322 1.00 0.00 C ATOM 0 HA PRO A 55 7.790 -4.389 5.785 1.00 0.00 H new ATOM 0 HB2 PRO A 55 5.283 -3.699 7.308 1.00 0.00 H new ATOM 0 HB3 PRO A 55 6.939 -3.612 7.874 1.00 0.00 H new ATOM 0 HG2 PRO A 55 5.592 -1.363 7.392 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.286 -1.469 6.956 1.00 0.00 H new ATOM 0 HD2 PRO A 55 4.861 -1.812 5.172 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.300 -0.854 4.883 1.00 0.00 H new ATOM 898 N ASP A 56 6.287 -6.392 5.741 1.00 0.00 N ATOM 899 CA ASP A 56 5.493 -7.595 5.492 1.00 0.00 C ATOM 900 C ASP A 56 4.202 -7.520 6.251 1.00 0.00 C ATOM 901 O ASP A 56 3.151 -7.906 5.750 1.00 0.00 O ATOM 902 CB ASP A 56 6.224 -8.881 5.901 1.00 0.00 C ATOM 903 CG ASP A 56 7.370 -9.247 5.009 1.00 0.00 C ATOM 904 OD1 ASP A 56 7.139 -9.878 3.944 1.00 0.00 O ATOM 905 OD2 ASP A 56 8.531 -8.960 5.368 1.00 0.00 O ATOM 0 H ASP A 56 7.169 -6.563 6.224 1.00 0.00 H new ATOM 0 HA ASP A 56 5.313 -7.634 4.418 1.00 0.00 H new ATOM 0 HB2 ASP A 56 6.594 -8.767 6.920 1.00 0.00 H new ATOM 0 HB3 ASP A 56 5.509 -9.704 5.912 1.00 0.00 H new ATOM 910 N ASP A 57 4.282 -6.949 7.432 1.00 0.00 N ATOM 911 CA ASP A 57 3.146 -6.837 8.338 1.00 0.00 C ATOM 912 C ASP A 57 2.271 -5.627 7.977 1.00 0.00 C ATOM 913 O ASP A 57 1.332 -5.281 8.686 1.00 0.00 O ATOM 914 CB ASP A 57 3.651 -6.723 9.789 1.00 0.00 C ATOM 915 CG ASP A 57 2.579 -6.995 10.826 1.00 0.00 C ATOM 916 OD1 ASP A 57 2.214 -8.175 11.007 1.00 0.00 O ATOM 917 OD2 ASP A 57 2.088 -6.058 11.489 1.00 0.00 O ATOM 0 H ASP A 57 5.143 -6.544 7.800 1.00 0.00 H new ATOM 0 HA ASP A 57 2.532 -7.733 8.241 1.00 0.00 H new ATOM 0 HB2 ASP A 57 4.473 -7.424 9.935 1.00 0.00 H new ATOM 0 HB3 ASP A 57 4.053 -5.722 9.948 1.00 0.00 H new ATOM 922 N TYR A 58 2.567 -4.988 6.880 1.00 0.00 N ATOM 923 CA TYR A 58 1.787 -3.856 6.465 1.00 0.00 C ATOM 924 C TYR A 58 0.561 -4.325 5.683 1.00 0.00 C ATOM 925 O TYR A 58 0.684 -5.040 4.683 1.00 0.00 O ATOM 926 CB TYR A 58 2.641 -2.887 5.662 1.00 0.00 C ATOM 927 CG TYR A 58 1.909 -1.662 5.174 1.00 0.00 C ATOM 928 CD1 TYR A 58 1.680 -0.583 6.012 1.00 0.00 C ATOM 929 CD2 TYR A 58 1.443 -1.593 3.883 1.00 0.00 C ATOM 930 CE1 TYR A 58 0.989 0.529 5.559 1.00 0.00 C ATOM 931 CE2 TYR A 58 0.760 -0.495 3.419 1.00 0.00 C ATOM 932 CZ TYR A 58 0.532 0.559 4.251 1.00 0.00 C ATOM 933 OH TYR A 58 -0.160 1.652 3.779 1.00 0.00 O ATOM 0 H TYR A 58 3.339 -5.230 6.259 1.00 0.00 H new ATOM 0 HA TYR A 58 1.433 -3.319 7.345 1.00 0.00 H new ATOM 0 HB2 TYR A 58 3.483 -2.570 6.277 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.054 -3.414 4.802 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.044 -0.609 7.029 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.618 -2.424 3.216 1.00 0.00 H new ATOM 0 HE1 TYR A 58 0.808 1.365 6.219 1.00 0.00 H new ATOM 0 HE2 TYR A 58 0.405 -0.468 2.399 1.00 0.00 H new ATOM 0 HH TYR A 58 0.117 2.452 4.272 1.00 0.00 H new ATOM 943 N PRO A 59 -0.636 -3.949 6.141 1.00 0.00 N ATOM 944 CA PRO A 59 -1.864 -4.354 5.513 1.00 0.00 C ATOM 945 C PRO A 59 -2.152 -3.547 4.256 1.00 0.00 C ATOM 946 O PRO A 59 -2.621 -2.392 4.316 1.00 0.00 O ATOM 947 CB PRO A 59 -2.926 -4.112 6.583 1.00 0.00 C ATOM 948 CG PRO A 59 -2.366 -3.044 7.460 1.00 0.00 C ATOM 949 CD PRO A 59 -0.867 -3.087 7.312 1.00 0.00 C ATOM 0 HA PRO A 59 -1.831 -5.391 5.180 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -3.870 -3.799 6.136 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -3.127 -5.021 7.150 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -2.753 -2.067 7.172 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -2.655 -3.208 8.498 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -0.455 -2.090 7.158 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -0.392 -3.494 8.204 1.00 0.00 H new ATOM 957 N ILE A 60 -1.825 -4.120 3.134 1.00 0.00 N ATOM 958 CA ILE A 60 -2.048 -3.485 1.880 1.00 0.00 C ATOM 959 C ILE A 60 -3.468 -3.726 1.424 1.00 0.00 C ATOM 960 O ILE A 60 -3.854 -4.893 1.241 1.00 0.00 O ATOM 961 CB ILE A 60 -0.988 -3.866 0.800 1.00 0.00 C ATOM 962 CG1 ILE A 60 -0.945 -5.364 0.498 1.00 0.00 C ATOM 963 CG2 ILE A 60 0.370 -3.412 1.267 1.00 0.00 C ATOM 964 CD1 ILE A 60 0.059 -5.724 -0.583 1.00 0.00 C ATOM 965 OXT ILE A 60 -4.233 -2.743 1.301 1.00 0.00 O ATOM 0 H ILE A 60 -1.396 -5.043 3.069 1.00 0.00 H new ATOM 0 HA ILE A 60 -1.917 -2.412 2.022 1.00 0.00 H new ATOM 0 HB ILE A 60 -1.276 -3.367 -0.125 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -0.697 -5.906 1.411 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.937 -5.695 0.190 1.00 0.00 H new ATOM 0 HG21 ILE A 60 1.118 -3.674 0.519 1.00 0.00 H new ATOM 0 HG22 ILE A 60 0.363 -2.332 1.411 1.00 0.00 H new ATOM 0 HG23 ILE A 60 0.613 -3.902 2.210 1.00 0.00 H new ATOM 0 HD11 ILE A 60 0.042 -6.801 -0.751 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -0.201 -5.208 -1.507 1.00 0.00 H new ATOM 0 HD13 ILE A 60 1.058 -5.422 -0.267 1.00 0.00 H new