USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 342 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 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl -156:sc= -5.33! (180deg=-7.33!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot -114:sc= -4.54 USER MOD Single : A 31 MET CE :methyl 161:sc= -0.0791 (180deg=-0.751) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -132:sc= 1.77 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= 0.593 K(o=0.59,f=0) USER MOD Single : A 52 ASN : amide:sc= -0.201 X(o=-0.2,f=0) USER MOD Single : A 53 GLN : amide:sc= -0.585 K(o=-0.58,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 117 N ALA A 9 -8.440 7.016 3.208 1.00 0.00 N ATOM 118 CA ALA A 9 -7.336 6.064 3.207 1.00 0.00 C ATOM 119 C ALA A 9 -7.748 4.744 3.848 1.00 0.00 C ATOM 120 O ALA A 9 -8.825 4.635 4.432 1.00 0.00 O ATOM 121 CB ALA A 9 -6.133 6.652 3.929 1.00 0.00 C ATOM 0 HA ALA A 9 -7.062 5.863 2.171 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.316 5.931 3.921 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.816 7.565 3.425 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.404 6.882 4.959 1.00 0.00 H new ATOM 127 N ILE A 10 -6.881 3.743 3.737 1.00 0.00 N ATOM 128 CA ILE A 10 -7.153 2.428 4.309 1.00 0.00 C ATOM 129 C ILE A 10 -5.999 1.976 5.194 1.00 0.00 C ATOM 130 O ILE A 10 -5.055 1.347 4.720 1.00 0.00 O ATOM 131 CB ILE A 10 -7.385 1.375 3.210 1.00 0.00 C ATOM 132 CG1 ILE A 10 -8.415 1.877 2.195 1.00 0.00 C ATOM 133 CG2 ILE A 10 -7.835 0.057 3.825 1.00 0.00 C ATOM 134 CD1 ILE A 10 -7.960 1.743 0.758 1.00 0.00 C ATOM 0 H ILE A 10 -5.984 3.817 3.257 1.00 0.00 H new ATOM 0 HA ILE A 10 -8.059 2.519 4.908 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.444 1.207 2.687 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -9.344 1.322 2.327 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.637 2.924 2.402 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -7.995 -0.677 3.035 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.068 -0.306 4.508 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.765 0.210 4.372 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.739 2.118 0.093 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.048 2.321 0.610 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.766 0.694 0.534 1.00 0.00 H new ATOM 146 N LYS A 11 -6.079 2.304 6.479 1.00 0.00 N ATOM 147 CA LYS A 11 -5.033 1.937 7.426 1.00 0.00 C ATOM 148 C LYS A 11 -5.276 0.553 8.018 1.00 0.00 C ATOM 149 O LYS A 11 -6.001 0.405 9.002 1.00 0.00 O ATOM 150 CB LYS A 11 -4.946 2.973 8.547 1.00 0.00 C ATOM 151 CG LYS A 11 -3.673 2.873 9.370 1.00 0.00 C ATOM 152 CD LYS A 11 -3.837 1.912 10.537 1.00 0.00 C ATOM 153 CE LYS A 11 -2.593 1.879 11.410 1.00 0.00 C ATOM 154 NZ LYS A 11 -2.588 2.982 12.410 1.00 0.00 N ATOM 0 H LYS A 11 -6.856 2.823 6.888 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.089 1.912 6.882 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.011 3.971 8.114 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.806 2.855 9.207 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.853 2.538 8.734 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.403 3.860 9.745 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.696 2.210 11.137 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.044 0.911 10.159 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.537 0.921 11.926 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.706 1.955 10.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.724 2.925 12.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.616 3.897 11.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.421 2.895 13.027 1.00 0.00 H new ATOM 168 N MET A 12 -4.655 -0.456 7.418 1.00 0.00 N ATOM 169 CA MET A 12 -4.790 -1.828 7.892 1.00 0.00 C ATOM 170 C MET A 12 -3.489 -2.300 8.535 1.00 0.00 C ATOM 171 O MET A 12 -3.383 -2.374 9.760 1.00 0.00 O ATOM 172 CB MET A 12 -5.181 -2.755 6.737 1.00 0.00 C ATOM 173 CG MET A 12 -6.384 -3.632 7.044 1.00 0.00 C ATOM 174 SD MET A 12 -7.169 -4.281 5.556 1.00 0.00 S ATOM 175 CE MET A 12 -7.744 -2.768 4.790 1.00 0.00 C ATOM 0 H MET A 12 -4.053 -0.349 6.602 1.00 0.00 H new ATOM 0 HA MET A 12 -5.579 -1.858 8.644 1.00 0.00 H new ATOM 0 HB2 MET A 12 -5.396 -2.152 5.855 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.331 -3.391 6.489 1.00 0.00 H new ATOM 0 HG2 MET A 12 -6.071 -4.463 7.677 1.00 0.00 H new ATOM 0 HG3 MET A 12 -7.113 -3.055 7.613 1.00 0.00 H new ATOM 0 HE1 MET A 12 -8.581 -2.990 4.129 1.00 0.00 H new ATOM 0 HE2 MET A 12 -8.067 -2.069 5.562 1.00 0.00 H new ATOM 0 HE3 MET A 12 -6.934 -2.322 4.213 1.00 0.00 H new ATOM 185 N ASP A 13 -2.498 -2.606 7.703 1.00 0.00 N ATOM 186 CA ASP A 13 -1.201 -3.057 8.191 1.00 0.00 C ATOM 187 C ASP A 13 -0.360 -1.873 8.660 1.00 0.00 C ATOM 188 O ASP A 13 0.145 -1.861 9.783 1.00 0.00 O ATOM 189 CB ASP A 13 -0.457 -3.825 7.096 1.00 0.00 C ATOM 190 CG ASP A 13 -0.921 -5.264 6.983 1.00 0.00 C ATOM 191 OD1 ASP A 13 -1.885 -5.520 6.233 1.00 0.00 O ATOM 192 OD2 ASP A 13 -0.318 -6.134 7.645 1.00 0.00 O ATOM 0 H ASP A 13 -2.569 -2.549 6.687 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.369 -3.722 9.038 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.604 -3.323 6.140 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.613 -3.806 7.305 1.00 0.00 H new ATOM 197 N SER A 14 -0.214 -0.881 7.787 1.00 0.00 N ATOM 198 CA SER A 14 0.563 0.314 8.098 1.00 0.00 C ATOM 199 C SER A 14 0.406 1.355 6.994 1.00 0.00 C ATOM 200 O SER A 14 1.390 1.887 6.480 1.00 0.00 O ATOM 201 CB SER A 14 2.040 -0.045 8.278 1.00 0.00 C ATOM 202 OG SER A 14 2.626 0.711 9.323 1.00 0.00 O ATOM 0 H SER A 14 -0.626 -0.882 6.854 1.00 0.00 H new ATOM 0 HA SER A 14 0.188 0.736 9.030 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.135 -1.108 8.497 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.578 0.138 7.348 1.00 0.00 H new ATOM 0 HG SER A 14 3.569 0.461 9.418 1.00 0.00 H new ATOM 208 N PHE A 15 -0.841 1.632 6.628 1.00 0.00 N ATOM 209 CA PHE A 15 -1.140 2.599 5.578 1.00 0.00 C ATOM 210 C PHE A 15 -1.854 3.825 6.147 1.00 0.00 C ATOM 211 O PHE A 15 -2.870 3.701 6.828 1.00 0.00 O ATOM 212 CB PHE A 15 -2.008 1.942 4.504 1.00 0.00 C ATOM 213 CG PHE A 15 -1.410 0.692 3.922 1.00 0.00 C ATOM 214 CD1 PHE A 15 -0.163 0.719 3.319 1.00 0.00 C ATOM 215 CD2 PHE A 15 -2.098 -0.509 3.978 1.00 0.00 C ATOM 216 CE1 PHE A 15 0.386 -0.432 2.783 1.00 0.00 C ATOM 217 CE2 PHE A 15 -1.554 -1.661 3.443 1.00 0.00 C ATOM 218 CZ PHE A 15 -0.310 -1.622 2.845 1.00 0.00 C ATOM 0 H PHE A 15 -1.664 1.198 7.045 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.200 2.928 5.136 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.981 1.703 4.933 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.181 2.659 3.701 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.386 1.648 3.267 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.071 -0.545 4.445 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.359 -0.399 2.316 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.101 -2.591 3.493 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.118 -2.521 2.427 1.00 0.00 H new ATOM 228 N ARG A 16 -1.317 5.010 5.865 1.00 0.00 N ATOM 229 CA ARG A 16 -1.913 6.251 6.356 1.00 0.00 C ATOM 230 C ARG A 16 -1.422 7.463 5.565 1.00 0.00 C ATOM 231 O ARG A 16 -0.218 7.652 5.386 1.00 0.00 O ATOM 232 CB ARG A 16 -1.591 6.434 7.842 1.00 0.00 C ATOM 233 CG ARG A 16 -2.794 6.829 8.683 1.00 0.00 C ATOM 234 CD ARG A 16 -2.555 6.556 10.159 1.00 0.00 C ATOM 235 NE ARG A 16 -3.651 7.045 10.992 1.00 0.00 N ATOM 236 CZ ARG A 16 -3.792 8.318 11.359 1.00 0.00 C ATOM 237 NH1 ARG A 16 -2.914 9.232 10.964 1.00 0.00 N ATOM 238 NH2 ARG A 16 -4.815 8.678 12.122 1.00 0.00 N ATOM 0 H ARG A 16 -0.476 5.137 5.303 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.992 6.178 6.222 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.175 5.505 8.232 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.819 7.197 7.946 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -3.009 7.888 8.538 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.671 6.276 8.347 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.433 5.484 10.314 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.624 7.031 10.469 1.00 0.00 H new ATOM 0 HE ARG A 16 -4.349 6.373 11.311 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.126 8.961 10.376 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.028 10.205 11.248 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.494 7.980 12.428 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.923 9.652 12.403 1.00 0.00 H new ATOM 252 N ASP A 17 -2.359 8.292 5.104 1.00 0.00 N ATOM 253 CA ASP A 17 -2.014 9.494 4.348 1.00 0.00 C ATOM 254 C ASP A 17 -2.404 10.752 5.115 1.00 0.00 C ATOM 255 O ASP A 17 -2.908 10.680 6.236 1.00 0.00 O ATOM 256 CB ASP A 17 -2.702 9.502 2.982 1.00 0.00 C ATOM 257 CG ASP A 17 -4.214 9.447 3.093 1.00 0.00 C ATOM 258 OD1 ASP A 17 -4.734 9.621 4.215 1.00 0.00 O ATOM 259 OD2 ASP A 17 -4.877 9.228 2.057 1.00 0.00 O ATOM 0 H ASP A 17 -3.360 8.153 5.241 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.934 9.485 4.202 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.413 10.402 2.439 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.353 8.651 2.398 1.00 0.00 H new ATOM 264 N VAL A 18 -2.174 11.905 4.495 1.00 0.00 N ATOM 265 CA VAL A 18 -2.504 13.187 5.100 1.00 0.00 C ATOM 266 C VAL A 18 -3.560 13.912 4.272 1.00 0.00 C ATOM 267 O VAL A 18 -3.637 13.727 3.058 1.00 0.00 O ATOM 268 CB VAL A 18 -1.258 14.084 5.231 1.00 0.00 C ATOM 269 CG1 VAL A 18 -1.596 15.372 5.965 1.00 0.00 C ATOM 270 CG2 VAL A 18 -0.136 13.338 5.937 1.00 0.00 C ATOM 0 H VAL A 18 -1.757 11.976 3.567 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.896 12.985 6.097 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.917 14.346 4.229 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -0.702 15.990 6.046 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.363 15.915 5.413 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -1.966 15.136 6.963 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.736 13.987 6.021 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -0.466 13.043 6.933 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.127 12.449 5.364 1.00 0.00 H new ATOM 371 N LYS A 24 2.724 8.448 4.189 1.00 0.00 N ATOM 372 CA LYS A 24 3.610 7.362 3.778 1.00 0.00 C ATOM 373 C LYS A 24 2.852 6.040 3.724 1.00 0.00 C ATOM 374 O LYS A 24 1.938 5.806 4.516 1.00 0.00 O ATOM 375 CB LYS A 24 4.794 7.245 4.738 1.00 0.00 C ATOM 376 CG LYS A 24 5.911 8.235 4.451 1.00 0.00 C ATOM 377 CD LYS A 24 6.925 7.662 3.474 1.00 0.00 C ATOM 378 CE LYS A 24 7.717 8.760 2.785 1.00 0.00 C ATOM 379 NZ LYS A 24 8.352 8.281 1.527 1.00 0.00 N ATOM 0 HA LYS A 24 3.986 7.590 2.781 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.440 7.395 5.758 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.195 6.233 4.685 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.489 9.153 4.042 1.00 0.00 H new ATOM 0 HG3 LYS A 24 6.411 8.501 5.382 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.607 6.998 4.004 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.410 7.059 2.726 1.00 0.00 H new ATOM 0 HE2 LYS A 24 7.057 9.598 2.562 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.487 9.131 3.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.883 9.060 1.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.001 7.498 1.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.616 7.950 0.871 1.00 0.00 H new ATOM 393 N TYR A 25 3.230 5.184 2.782 1.00 0.00 N ATOM 394 CA TYR A 25 2.576 3.890 2.624 1.00 0.00 C ATOM 395 C TYR A 25 3.586 2.794 2.302 1.00 0.00 C ATOM 396 O TYR A 25 4.346 2.898 1.342 1.00 0.00 O ATOM 397 CB TYR A 25 1.519 3.968 1.522 1.00 0.00 C ATOM 398 CG TYR A 25 0.277 4.719 1.942 1.00 0.00 C ATOM 399 CD1 TYR A 25 0.314 6.089 2.164 1.00 0.00 C ATOM 400 CD2 TYR A 25 -0.928 4.057 2.129 1.00 0.00 C ATOM 401 CE1 TYR A 25 -0.813 6.778 2.560 1.00 0.00 C ATOM 402 CE2 TYR A 25 -2.062 4.741 2.525 1.00 0.00 C ATOM 403 CZ TYR A 25 -2.001 6.099 2.740 1.00 0.00 C ATOM 404 OH TYR A 25 -3.129 6.779 3.138 1.00 0.00 O ATOM 0 H TYR A 25 3.984 5.361 2.118 1.00 0.00 H new ATOM 0 HA TYR A 25 2.095 3.638 3.569 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.951 4.453 0.647 1.00 0.00 H new ATOM 0 HB3 TYR A 25 1.241 2.958 1.222 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.241 6.624 2.024 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -0.981 2.991 1.963 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.766 7.844 2.728 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.993 4.212 2.665 1.00 0.00 H new ATOM 0 HH TYR A 25 -3.392 6.481 4.034 1.00 0.00 H new ATOM 414 N VAL A 26 3.582 1.743 3.114 1.00 0.00 N ATOM 415 CA VAL A 26 4.492 0.621 2.921 1.00 0.00 C ATOM 416 C VAL A 26 3.874 -0.669 3.450 1.00 0.00 C ATOM 417 O VAL A 26 3.408 -0.725 4.588 1.00 0.00 O ATOM 418 CB VAL A 26 5.844 0.869 3.621 1.00 0.00 C ATOM 419 CG1 VAL A 26 5.644 1.089 5.111 1.00 0.00 C ATOM 420 CG2 VAL A 26 6.802 -0.287 3.368 1.00 0.00 C ATOM 0 H VAL A 26 2.957 1.645 3.914 1.00 0.00 H new ATOM 0 HA VAL A 26 4.668 0.524 1.850 1.00 0.00 H new ATOM 0 HB VAL A 26 6.286 1.773 3.201 1.00 0.00 H new ATOM 0 HG11 VAL A 26 6.610 1.262 5.586 1.00 0.00 H new ATOM 0 HG12 VAL A 26 5.002 1.956 5.268 1.00 0.00 H new ATOM 0 HG13 VAL A 26 5.177 0.207 5.550 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.749 -0.091 3.871 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.369 -1.209 3.755 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.974 -0.389 2.297 1.00 0.00 H new ATOM 430 N ALA A 27 3.864 -1.703 2.614 1.00 0.00 N ATOM 431 CA ALA A 27 3.292 -2.988 2.997 1.00 0.00 C ATOM 432 C ALA A 27 4.378 -4.023 3.269 1.00 0.00 C ATOM 433 O ALA A 27 5.402 -4.059 2.587 1.00 0.00 O ATOM 434 CB ALA A 27 2.348 -3.487 1.915 1.00 0.00 C ATOM 0 H ALA A 27 4.245 -1.676 1.668 1.00 0.00 H new ATOM 0 HA ALA A 27 2.731 -2.842 3.920 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.928 -4.447 2.213 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.542 -2.766 1.774 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.896 -3.606 0.980 1.00 0.00 H new ATOM 440 N PHE A 28 4.140 -4.867 4.268 1.00 0.00 N ATOM 441 CA PHE A 28 5.091 -5.912 4.632 1.00 0.00 C ATOM 442 C PHE A 28 4.393 -7.265 4.724 1.00 0.00 C ATOM 443 O PHE A 28 3.717 -7.559 5.710 1.00 0.00 O ATOM 444 CB PHE A 28 5.763 -5.580 5.967 1.00 0.00 C ATOM 445 CG PHE A 28 6.157 -4.137 6.101 1.00 0.00 C ATOM 446 CD1 PHE A 28 7.314 -3.663 5.503 1.00 0.00 C ATOM 447 CD2 PHE A 28 5.370 -3.254 6.822 1.00 0.00 C ATOM 448 CE1 PHE A 28 7.679 -2.336 5.624 1.00 0.00 C ATOM 449 CE2 PHE A 28 5.730 -1.926 6.947 1.00 0.00 C ATOM 450 CZ PHE A 28 6.885 -1.466 6.347 1.00 0.00 C ATOM 0 H PHE A 28 3.296 -4.848 4.840 1.00 0.00 H new ATOM 0 HA PHE A 28 5.854 -5.964 3.855 1.00 0.00 H new ATOM 0 HB2 PHE A 28 5.085 -5.839 6.780 1.00 0.00 H new ATOM 0 HB3 PHE A 28 6.651 -6.202 6.082 1.00 0.00 H new ATOM 0 HD1 PHE A 28 7.937 -4.339 4.936 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.464 -3.608 7.292 1.00 0.00 H new ATOM 0 HE1 PHE A 28 8.584 -1.979 5.154 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.108 -1.248 7.514 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.168 -0.428 6.442 1.00 0.00 H new ATOM 460 N VAL A 29 4.558 -8.084 3.690 1.00 0.00 N ATOM 461 CA VAL A 29 3.939 -9.403 3.656 1.00 0.00 C ATOM 462 C VAL A 29 4.980 -10.505 3.818 1.00 0.00 C ATOM 463 O VAL A 29 6.094 -10.403 3.304 1.00 0.00 O ATOM 464 CB VAL A 29 3.170 -9.632 2.341 1.00 0.00 C ATOM 465 CG1 VAL A 29 1.849 -8.879 2.355 1.00 0.00 C ATOM 466 CG2 VAL A 29 4.015 -9.218 1.149 1.00 0.00 C ATOM 0 H VAL A 29 5.115 -7.857 2.866 1.00 0.00 H new ATOM 0 HA VAL A 29 3.238 -9.442 4.490 1.00 0.00 H new ATOM 0 HB VAL A 29 2.953 -10.696 2.250 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.321 -9.053 1.418 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.238 -9.231 3.187 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.040 -7.812 2.471 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.455 -9.387 0.229 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.267 -8.161 1.231 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.931 -9.809 1.130 1.00 0.00 H new ATOM 476 N LEU A 30 4.608 -11.560 4.535 1.00 0.00 N ATOM 477 CA LEU A 30 5.505 -12.685 4.765 1.00 0.00 C ATOM 478 C LEU A 30 4.814 -14.006 4.437 1.00 0.00 C ATOM 479 O LEU A 30 3.978 -14.486 5.203 1.00 0.00 O ATOM 480 CB LEU A 30 5.985 -12.695 6.217 1.00 0.00 C ATOM 481 CG LEU A 30 6.502 -11.354 6.738 1.00 0.00 C ATOM 482 CD1 LEU A 30 5.355 -10.514 7.279 1.00 0.00 C ATOM 483 CD2 LEU A 30 7.559 -11.570 7.811 1.00 0.00 C ATOM 0 H LEU A 30 3.689 -11.659 4.967 1.00 0.00 H new ATOM 0 HA LEU A 30 6.366 -12.571 4.107 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.162 -13.022 6.853 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.778 -13.436 6.316 1.00 0.00 H new ATOM 0 HG LEU A 30 6.960 -10.816 5.908 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.742 -9.563 7.646 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.632 -10.330 6.484 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.868 -11.047 8.096 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.916 -10.605 8.170 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.126 -12.129 8.641 1.00 0.00 H new ATOM 0 HD23 LEU A 30 8.394 -12.132 7.392 1.00 0.00 H new ATOM 495 N MET A 31 5.167 -14.585 3.295 1.00 0.00 N ATOM 496 CA MET A 31 4.579 -15.849 2.867 1.00 0.00 C ATOM 497 C MET A 31 5.608 -16.976 2.922 1.00 0.00 C ATOM 498 O MET A 31 5.923 -17.596 1.905 1.00 0.00 O ATOM 499 CB MET A 31 4.015 -15.720 1.449 1.00 0.00 C ATOM 500 CG MET A 31 5.052 -15.327 0.409 1.00 0.00 C ATOM 501 SD MET A 31 4.307 -14.781 -1.140 1.00 0.00 S ATOM 502 CE MET A 31 5.735 -14.099 -1.979 1.00 0.00 C ATOM 0 H MET A 31 5.857 -14.200 2.650 1.00 0.00 H new ATOM 0 HA MET A 31 3.766 -16.093 3.551 1.00 0.00 H new ATOM 0 HB2 MET A 31 3.565 -16.670 1.159 1.00 0.00 H new ATOM 0 HB3 MET A 31 3.217 -14.977 1.452 1.00 0.00 H new ATOM 0 HG2 MET A 31 5.678 -14.529 0.808 1.00 0.00 H new ATOM 0 HG3 MET A 31 5.706 -16.177 0.214 1.00 0.00 H new ATOM 0 HE1 MET A 31 5.531 -14.031 -3.048 1.00 0.00 H new ATOM 0 HE2 MET A 31 5.947 -13.105 -1.586 1.00 0.00 H new ATOM 0 HE3 MET A 31 6.597 -14.746 -1.815 1.00 0.00 H new ATOM 512 N GLY A 32 6.128 -17.236 4.117 1.00 0.00 N ATOM 513 CA GLY A 32 7.114 -18.287 4.284 1.00 0.00 C ATOM 514 C GLY A 32 8.504 -17.850 3.866 1.00 0.00 C ATOM 515 O GLY A 32 9.226 -17.226 4.644 1.00 0.00 O ATOM 0 H GLY A 32 5.884 -16.737 4.973 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.134 -18.600 5.328 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.818 -19.156 3.696 1.00 0.00 H new ATOM 519 N GLU A 33 8.880 -18.179 2.635 1.00 0.00 N ATOM 520 CA GLU A 33 10.194 -17.816 2.115 1.00 0.00 C ATOM 521 C GLU A 33 10.067 -17.020 0.820 1.00 0.00 C ATOM 522 O GLU A 33 9.111 -17.195 0.063 1.00 0.00 O ATOM 523 CB GLU A 33 11.034 -19.071 1.875 1.00 0.00 C ATOM 524 CG GLU A 33 11.430 -19.792 3.154 1.00 0.00 C ATOM 525 CD GLU A 33 11.145 -21.279 3.099 1.00 0.00 C ATOM 526 OE1 GLU A 33 11.914 -22.008 2.438 1.00 0.00 O ATOM 527 OE2 GLU A 33 10.151 -21.717 3.718 1.00 0.00 O ATOM 0 H GLU A 33 8.294 -18.696 1.979 1.00 0.00 H new ATOM 0 HA GLU A 33 10.690 -17.190 2.857 1.00 0.00 H new ATOM 0 HB2 GLU A 33 10.474 -19.757 1.240 1.00 0.00 H new ATOM 0 HB3 GLU A 33 11.936 -18.795 1.329 1.00 0.00 H new ATOM 0 HG2 GLU A 33 12.493 -19.637 3.340 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.892 -19.354 3.995 1.00 0.00 H new ATOM 534 N SER A 34 11.034 -16.144 0.572 1.00 0.00 N ATOM 535 CA SER A 34 11.031 -15.321 -0.631 1.00 0.00 C ATOM 536 C SER A 34 9.795 -14.427 -0.675 1.00 0.00 C ATOM 537 O SER A 34 9.208 -14.211 -1.735 1.00 0.00 O ATOM 538 CB SER A 34 11.081 -16.204 -1.880 1.00 0.00 C ATOM 539 OG SER A 34 12.219 -17.048 -1.862 1.00 0.00 O ATOM 0 H SER A 34 11.831 -15.986 1.189 1.00 0.00 H new ATOM 0 HA SER A 34 11.917 -14.686 -0.609 1.00 0.00 H new ATOM 0 HB2 SER A 34 10.176 -16.809 -1.938 1.00 0.00 H new ATOM 0 HB3 SER A 34 11.103 -15.577 -2.772 1.00 0.00 H new ATOM 0 HG SER A 34 12.227 -17.603 -2.669 1.00 0.00 H new ATOM 545 N PHE A 35 9.403 -13.911 0.486 1.00 0.00 N ATOM 546 CA PHE A 35 8.236 -13.040 0.581 1.00 0.00 C ATOM 547 C PHE A 35 8.420 -11.792 -0.276 1.00 0.00 C ATOM 548 O PHE A 35 9.458 -11.610 -0.912 1.00 0.00 O ATOM 549 CB PHE A 35 7.989 -12.642 2.037 1.00 0.00 C ATOM 550 CG PHE A 35 9.179 -12.002 2.694 1.00 0.00 C ATOM 551 CD1 PHE A 35 9.389 -10.636 2.599 1.00 0.00 C ATOM 552 CD2 PHE A 35 10.087 -12.768 3.409 1.00 0.00 C ATOM 553 CE1 PHE A 35 10.483 -10.045 3.202 1.00 0.00 C ATOM 554 CE2 PHE A 35 11.182 -12.182 4.015 1.00 0.00 C ATOM 555 CZ PHE A 35 11.380 -10.819 3.911 1.00 0.00 C ATOM 0 H PHE A 35 9.876 -14.081 1.374 1.00 0.00 H new ATOM 0 HA PHE A 35 7.371 -13.589 0.210 1.00 0.00 H new ATOM 0 HB2 PHE A 35 7.146 -11.952 2.079 1.00 0.00 H new ATOM 0 HB3 PHE A 35 7.704 -13.528 2.604 1.00 0.00 H new ATOM 0 HD1 PHE A 35 8.689 -10.026 2.047 1.00 0.00 H new ATOM 0 HD2 PHE A 35 9.937 -13.834 3.493 1.00 0.00 H new ATOM 0 HE1 PHE A 35 10.636 -8.979 3.119 1.00 0.00 H new ATOM 0 HE2 PHE A 35 11.882 -12.789 4.569 1.00 0.00 H new ATOM 0 HZ PHE A 35 12.235 -10.359 4.384 1.00 0.00 H new ATOM 565 N LEU A 36 7.404 -10.934 -0.290 1.00 0.00 N ATOM 566 CA LEU A 36 7.455 -9.703 -1.070 1.00 0.00 C ATOM 567 C LEU A 36 7.589 -8.486 -0.161 1.00 0.00 C ATOM 568 O LEU A 36 6.722 -8.222 0.672 1.00 0.00 O ATOM 569 CB LEU A 36 6.200 -9.569 -1.935 1.00 0.00 C ATOM 570 CG LEU A 36 6.387 -8.767 -3.226 1.00 0.00 C ATOM 571 CD1 LEU A 36 6.449 -9.696 -4.430 1.00 0.00 C ATOM 572 CD2 LEU A 36 5.266 -7.751 -3.392 1.00 0.00 C ATOM 0 H LEU A 36 6.537 -11.069 0.230 1.00 0.00 H new ATOM 0 HA LEU A 36 8.332 -9.750 -1.716 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.846 -10.567 -2.193 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.417 -9.097 -1.342 1.00 0.00 H new ATOM 0 HG LEU A 36 7.332 -8.228 -3.160 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.582 -9.107 -5.337 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.288 -10.383 -4.317 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.521 -10.264 -4.499 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.416 -7.191 -4.315 1.00 0.00 H new ATOM 0 HD22 LEU A 36 4.308 -8.270 -3.434 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.270 -7.064 -2.546 1.00 0.00 H new ATOM 584 N ARG A 37 8.680 -7.747 -0.328 1.00 0.00 N ATOM 585 CA ARG A 37 8.927 -6.556 0.477 1.00 0.00 C ATOM 586 C ARG A 37 8.625 -5.291 -0.321 1.00 0.00 C ATOM 587 O ARG A 37 9.467 -4.807 -1.077 1.00 0.00 O ATOM 588 CB ARG A 37 10.377 -6.534 0.962 1.00 0.00 C ATOM 589 CG ARG A 37 10.541 -5.967 2.364 1.00 0.00 C ATOM 590 CD ARG A 37 11.987 -5.599 2.649 1.00 0.00 C ATOM 591 NE ARG A 37 12.240 -5.441 4.080 1.00 0.00 N ATOM 592 CZ ARG A 37 13.362 -4.929 4.583 1.00 0.00 C ATOM 593 NH1 ARG A 37 14.335 -4.525 3.776 1.00 0.00 N ATOM 594 NH2 ARG A 37 13.509 -4.821 5.896 1.00 0.00 N ATOM 0 H ARG A 37 9.407 -7.951 -1.013 1.00 0.00 H new ATOM 0 HA ARG A 37 8.264 -6.587 1.342 1.00 0.00 H new ATOM 0 HB2 ARG A 37 10.774 -7.549 0.941 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.975 -5.943 0.268 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.911 -5.085 2.477 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.199 -6.699 3.096 1.00 0.00 H new ATOM 0 HD2 ARG A 37 12.643 -6.371 2.248 1.00 0.00 H new ATOM 0 HD3 ARG A 37 12.234 -4.671 2.133 1.00 0.00 H new ATOM 0 HE ARG A 37 11.515 -5.740 4.732 1.00 0.00 H new ATOM 0 HH11 ARG A 37 14.226 -4.606 2.765 1.00 0.00 H new ATOM 0 HH12 ARG A 37 15.192 -4.134 4.167 1.00 0.00 H new ATOM 0 HH21 ARG A 37 12.763 -5.130 6.520 1.00 0.00 H new ATOM 0 HH22 ARG A 37 14.368 -4.429 6.283 1.00 0.00 H new ATOM 608 N SER A 38 7.419 -4.762 -0.146 1.00 0.00 N ATOM 609 CA SER A 38 7.006 -3.554 -0.852 1.00 0.00 C ATOM 610 C SER A 38 7.569 -2.306 -0.170 1.00 0.00 C ATOM 611 O SER A 38 7.334 -2.082 1.017 1.00 0.00 O ATOM 612 CB SER A 38 5.479 -3.471 -0.909 1.00 0.00 C ATOM 613 OG SER A 38 4.892 -4.750 -0.749 1.00 0.00 O ATOM 0 H SER A 38 6.711 -5.150 0.478 1.00 0.00 H new ATOM 0 HA SER A 38 7.400 -3.602 -1.867 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.119 -2.802 -0.128 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.170 -3.043 -1.863 1.00 0.00 H new ATOM 0 HG SER A 38 4.219 -4.891 -1.447 1.00 0.00 H new ATOM 619 N PRO A 39 8.319 -1.472 -0.914 1.00 0.00 N ATOM 620 CA PRO A 39 8.910 -0.245 -0.366 1.00 0.00 C ATOM 621 C PRO A 39 7.850 0.764 0.061 1.00 0.00 C ATOM 622 O PRO A 39 6.659 0.454 0.089 1.00 0.00 O ATOM 623 CB PRO A 39 9.737 0.311 -1.531 1.00 0.00 C ATOM 624 CG PRO A 39 9.137 -0.294 -2.752 1.00 0.00 C ATOM 625 CD PRO A 39 8.650 -1.653 -2.339 1.00 0.00 C ATOM 0 HA PRO A 39 9.497 -0.443 0.531 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.689 1.399 -1.565 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.789 0.041 -1.433 1.00 0.00 H new ATOM 0 HG2 PRO A 39 8.317 0.317 -3.129 1.00 0.00 H new ATOM 0 HG3 PRO A 39 9.873 -0.369 -3.553 1.00 0.00 H new ATOM 0 HD2 PRO A 39 7.780 -1.963 -2.918 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.416 -2.416 -2.481 1.00 0.00 H new ATOM 633 N ALA A 40 8.290 1.973 0.394 1.00 0.00 N ATOM 634 CA ALA A 40 7.378 3.027 0.822 1.00 0.00 C ATOM 635 C ALA A 40 6.852 3.817 -0.372 1.00 0.00 C ATOM 636 O ALA A 40 7.552 4.662 -0.928 1.00 0.00 O ATOM 637 CB ALA A 40 8.067 3.954 1.810 1.00 0.00 C ATOM 0 H ALA A 40 9.272 2.247 0.376 1.00 0.00 H new ATOM 0 HA ALA A 40 6.527 2.558 1.316 1.00 0.00 H new ATOM 0 HB1 ALA A 40 7.373 4.736 2.120 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.385 3.384 2.683 1.00 0.00 H new ATOM 0 HB3 ALA A 40 8.937 4.408 1.336 1.00 0.00 H new ATOM 643 N PHE A 41 5.611 3.538 -0.758 1.00 0.00 N ATOM 644 CA PHE A 41 4.985 4.222 -1.884 1.00 0.00 C ATOM 645 C PHE A 41 4.083 5.353 -1.394 1.00 0.00 C ATOM 646 O PHE A 41 4.164 5.768 -0.239 1.00 0.00 O ATOM 647 CB PHE A 41 4.178 3.229 -2.723 1.00 0.00 C ATOM 648 CG PHE A 41 4.399 3.375 -4.202 1.00 0.00 C ATOM 649 CD1 PHE A 41 5.634 3.089 -4.762 1.00 0.00 C ATOM 650 CD2 PHE A 41 3.372 3.797 -5.031 1.00 0.00 C ATOM 651 CE1 PHE A 41 5.840 3.222 -6.122 1.00 0.00 C ATOM 652 CE2 PHE A 41 3.573 3.931 -6.391 1.00 0.00 C ATOM 653 CZ PHE A 41 4.809 3.644 -6.937 1.00 0.00 C ATOM 0 H PHE A 41 5.018 2.842 -0.307 1.00 0.00 H new ATOM 0 HA PHE A 41 5.771 4.652 -2.505 1.00 0.00 H new ATOM 0 HB2 PHE A 41 4.441 2.215 -2.423 1.00 0.00 H new ATOM 0 HB3 PHE A 41 3.118 3.361 -2.507 1.00 0.00 H new ATOM 0 HD1 PHE A 41 6.444 2.759 -4.129 1.00 0.00 H new ATOM 0 HD2 PHE A 41 2.404 4.024 -4.609 1.00 0.00 H new ATOM 0 HE1 PHE A 41 6.807 2.996 -6.547 1.00 0.00 H new ATOM 0 HE2 PHE A 41 2.764 4.260 -7.027 1.00 0.00 H new ATOM 0 HZ PHE A 41 4.968 3.750 -8.000 1.00 0.00 H new ATOM 663 N THR A 42 3.220 5.847 -2.280 1.00 0.00 N ATOM 664 CA THR A 42 2.306 6.928 -1.933 1.00 0.00 C ATOM 665 C THR A 42 0.932 6.712 -2.559 1.00 0.00 C ATOM 666 O THR A 42 0.603 7.314 -3.582 1.00 0.00 O ATOM 667 CB THR A 42 2.856 8.294 -2.384 1.00 0.00 C ATOM 668 OG1 THR A 42 4.287 8.293 -2.320 1.00 0.00 O ATOM 669 CG2 THR A 42 2.306 9.413 -1.512 1.00 0.00 C ATOM 0 H THR A 42 3.136 5.515 -3.241 1.00 0.00 H new ATOM 0 HA THR A 42 2.210 6.924 -0.847 1.00 0.00 H new ATOM 0 HB THR A 42 2.539 8.466 -3.413 1.00 0.00 H new ATOM 0 HG1 THR A 42 4.628 9.165 -2.610 1.00 0.00 H new ATOM 0 HG21 THR A 42 2.708 10.368 -1.849 1.00 0.00 H new ATOM 0 HG22 THR A 42 1.219 9.431 -1.586 1.00 0.00 H new ATOM 0 HG23 THR A 42 2.597 9.243 -0.475 1.00 0.00 H new ATOM 677 N VAL A 43 0.132 5.851 -1.936 1.00 0.00 N ATOM 678 CA VAL A 43 -1.208 5.558 -2.431 1.00 0.00 C ATOM 679 C VAL A 43 -1.929 4.568 -1.512 1.00 0.00 C ATOM 680 O VAL A 43 -1.459 3.447 -1.310 1.00 0.00 O ATOM 681 CB VAL A 43 -1.165 4.982 -3.862 1.00 0.00 C ATOM 682 CG1 VAL A 43 -0.484 3.621 -3.877 1.00 0.00 C ATOM 683 CG2 VAL A 43 -2.565 4.890 -4.445 1.00 0.00 C ATOM 0 H VAL A 43 0.389 5.345 -1.088 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.756 6.500 -2.445 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.580 5.660 -4.484 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -0.465 3.235 -4.896 1.00 0.00 H new ATOM 0 HG12 VAL A 43 0.537 3.721 -3.508 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -1.035 2.931 -3.238 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -2.513 4.482 -5.454 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -3.177 4.238 -3.821 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.011 5.884 -4.478 1.00 0.00 H new ATOM 693 N PRO A 44 -3.079 4.968 -0.937 1.00 0.00 N ATOM 694 CA PRO A 44 -3.851 4.106 -0.038 1.00 0.00 C ATOM 695 C PRO A 44 -4.693 3.079 -0.789 1.00 0.00 C ATOM 696 O PRO A 44 -5.044 2.033 -0.244 1.00 0.00 O ATOM 697 CB PRO A 44 -4.746 5.100 0.698 1.00 0.00 C ATOM 698 CG PRO A 44 -4.976 6.191 -0.289 1.00 0.00 C ATOM 699 CD PRO A 44 -3.716 6.288 -1.112 1.00 0.00 C ATOM 0 HA PRO A 44 -3.211 3.513 0.615 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.684 4.638 1.006 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -4.264 5.476 1.601 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -5.837 5.970 -0.920 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -5.185 7.134 0.215 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -3.937 6.490 -2.160 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -3.070 7.093 -0.762 1.00 0.00 H new ATOM 707 N GLU A 45 -5.014 3.383 -2.042 1.00 0.00 N ATOM 708 CA GLU A 45 -5.815 2.484 -2.865 1.00 0.00 C ATOM 709 C GLU A 45 -5.035 1.219 -3.204 1.00 0.00 C ATOM 710 O GLU A 45 -5.446 0.112 -2.858 1.00 0.00 O ATOM 711 CB GLU A 45 -6.254 3.189 -4.149 1.00 0.00 C ATOM 712 CG GLU A 45 -7.665 2.831 -4.589 1.00 0.00 C ATOM 713 CD GLU A 45 -7.722 2.324 -6.017 1.00 0.00 C ATOM 714 OE1 GLU A 45 -7.385 1.143 -6.243 1.00 0.00 O ATOM 715 OE2 GLU A 45 -8.103 3.110 -6.911 1.00 0.00 O ATOM 0 H GLU A 45 -4.732 4.244 -2.510 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.700 2.201 -2.296 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -6.191 4.267 -4.001 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -5.558 2.936 -4.949 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.067 2.069 -3.921 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.305 3.708 -4.494 1.00 0.00 H new ATOM 722 N SER A 46 -3.908 1.391 -3.885 1.00 0.00 N ATOM 723 CA SER A 46 -3.067 0.264 -4.272 1.00 0.00 C ATOM 724 C SER A 46 -2.431 -0.394 -3.050 1.00 0.00 C ATOM 725 O SER A 46 -2.027 -1.554 -3.101 1.00 0.00 O ATOM 726 CB SER A 46 -1.977 0.726 -5.242 1.00 0.00 C ATOM 727 OG SER A 46 -2.532 1.447 -6.328 1.00 0.00 O ATOM 0 H SER A 46 -3.555 2.301 -4.181 1.00 0.00 H new ATOM 0 HA SER A 46 -3.699 -0.473 -4.767 1.00 0.00 H new ATOM 0 HB2 SER A 46 -1.259 1.353 -4.714 1.00 0.00 H new ATOM 0 HB3 SER A 46 -1.430 -0.139 -5.617 1.00 0.00 H new ATOM 0 HG SER A 46 -1.815 1.732 -6.932 1.00 0.00 H new ATOM 733 N ALA A 47 -2.342 0.355 -1.953 1.00 0.00 N ATOM 734 CA ALA A 47 -1.752 -0.159 -0.722 1.00 0.00 C ATOM 735 C ALA A 47 -2.415 -1.462 -0.286 1.00 0.00 C ATOM 736 O ALA A 47 -1.753 -2.491 -0.146 1.00 0.00 O ATOM 737 CB ALA A 47 -1.856 0.881 0.384 1.00 0.00 C ATOM 0 H ALA A 47 -2.671 1.319 -1.893 1.00 0.00 H new ATOM 0 HA ALA A 47 -0.701 -0.370 -0.917 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -1.412 0.486 1.298 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -1.326 1.785 0.084 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.905 1.118 0.563 1.00 0.00 H new ATOM 743 N GLN A 48 -3.725 -1.410 -0.069 1.00 0.00 N ATOM 744 CA GLN A 48 -4.478 -2.585 0.356 1.00 0.00 C ATOM 745 C GLN A 48 -4.498 -3.651 -0.737 1.00 0.00 C ATOM 746 O GLN A 48 -4.574 -4.847 -0.449 1.00 0.00 O ATOM 747 CB GLN A 48 -5.909 -2.191 0.724 1.00 0.00 C ATOM 748 CG GLN A 48 -6.659 -3.268 1.491 1.00 0.00 C ATOM 749 CD GLN A 48 -7.779 -3.891 0.682 1.00 0.00 C ATOM 750 OE1 GLN A 48 -8.944 -3.521 0.825 1.00 0.00 O ATOM 751 NE2 GLN A 48 -7.430 -4.842 -0.177 1.00 0.00 N ATOM 0 H GLN A 48 -4.288 -0.567 -0.180 1.00 0.00 H new ATOM 0 HA GLN A 48 -3.983 -3.002 1.233 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -5.884 -1.281 1.323 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.458 -1.957 -0.188 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.959 -4.047 1.794 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.072 -2.838 2.404 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.452 -5.118 -0.263 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -8.140 -5.297 -0.751 1.00 0.00 H new ATOM 760 N ARG A 49 -4.434 -3.213 -1.989 1.00 0.00 N ATOM 761 CA ARG A 49 -4.450 -4.132 -3.122 1.00 0.00 C ATOM 762 C ARG A 49 -3.092 -4.800 -3.308 1.00 0.00 C ATOM 763 O ARG A 49 -3.005 -5.922 -3.807 1.00 0.00 O ATOM 764 CB ARG A 49 -4.844 -3.388 -4.400 1.00 0.00 C ATOM 765 CG ARG A 49 -5.131 -4.309 -5.576 1.00 0.00 C ATOM 766 CD ARG A 49 -4.322 -3.920 -6.803 1.00 0.00 C ATOM 767 NE ARG A 49 -5.011 -4.262 -8.046 1.00 0.00 N ATOM 768 CZ ARG A 49 -4.662 -3.789 -9.241 1.00 0.00 C ATOM 769 NH1 ARG A 49 -3.638 -2.955 -9.359 1.00 0.00 N ATOM 770 NH2 ARG A 49 -5.341 -4.153 -10.321 1.00 0.00 N ATOM 0 H ARG A 49 -4.371 -2.228 -2.246 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.187 -4.908 -2.915 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -5.727 -2.782 -4.200 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -4.042 -2.702 -4.673 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -4.900 -5.337 -5.298 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -6.194 -4.275 -5.815 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -4.124 -2.848 -6.782 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -3.356 -4.423 -6.774 1.00 0.00 H new ATOM 0 HE ARG A 49 -5.805 -4.900 -7.995 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -3.113 -2.672 -8.532 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -3.376 -2.596 -10.277 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -6.129 -4.794 -10.236 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -5.075 -3.791 -11.237 1.00 0.00 H new ATOM 784 N TRP A 50 -2.032 -4.104 -2.909 1.00 0.00 N ATOM 785 CA TRP A 50 -0.677 -4.630 -3.037 1.00 0.00 C ATOM 786 C TRP A 50 -0.417 -5.734 -2.017 1.00 0.00 C ATOM 787 O TRP A 50 -0.080 -6.862 -2.379 1.00 0.00 O ATOM 788 CB TRP A 50 0.345 -3.507 -2.860 1.00 0.00 C ATOM 789 CG TRP A 50 1.720 -3.873 -3.327 1.00 0.00 C ATOM 790 CD1 TRP A 50 2.601 -4.712 -2.706 1.00 0.00 C ATOM 791 CD2 TRP A 50 2.374 -3.412 -4.514 1.00 0.00 C ATOM 792 NE1 TRP A 50 3.762 -4.802 -3.435 1.00 0.00 N ATOM 793 CE2 TRP A 50 3.647 -4.013 -4.549 1.00 0.00 C ATOM 794 CE3 TRP A 50 2.007 -2.550 -5.552 1.00 0.00 C ATOM 795 CZ2 TRP A 50 4.553 -3.778 -5.582 1.00 0.00 C ATOM 796 CZ3 TRP A 50 2.907 -2.318 -6.575 1.00 0.00 C ATOM 797 CH2 TRP A 50 4.166 -2.930 -6.583 1.00 0.00 C ATOM 0 H TRP A 50 -2.085 -3.174 -2.494 1.00 0.00 H new ATOM 0 HA TRP A 50 -0.574 -5.055 -4.035 1.00 0.00 H new ATOM 0 HB2 TRP A 50 0.006 -2.628 -3.408 1.00 0.00 H new ATOM 0 HB3 TRP A 50 0.389 -3.229 -1.807 1.00 0.00 H new ATOM 0 HD1 TRP A 50 2.412 -5.229 -1.777 1.00 0.00 H new ATOM 0 HE1 TRP A 50 4.576 -5.364 -3.187 1.00 0.00 H new ATOM 0 HE3 TRP A 50 1.038 -2.074 -5.554 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 5.525 -4.248 -5.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 2.634 -1.654 -7.382 1.00 0.00 H new ATOM 0 HH2 TRP A 50 4.846 -2.728 -7.397 1.00 0.00 H new ATOM 808 N ALA A 51 -0.572 -5.401 -0.739 1.00 0.00 N ATOM 809 CA ALA A 51 -0.349 -6.363 0.334 1.00 0.00 C ATOM 810 C ALA A 51 -1.355 -7.510 0.270 1.00 0.00 C ATOM 811 O ALA A 51 -1.084 -8.611 0.751 1.00 0.00 O ATOM 812 CB ALA A 51 -0.423 -5.667 1.686 1.00 0.00 C ATOM 0 H ALA A 51 -0.851 -4.473 -0.422 1.00 0.00 H new ATOM 0 HA ALA A 51 0.647 -6.786 0.206 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -0.255 -6.395 2.480 1.00 0.00 H new ATOM 0 HB2 ALA A 51 0.341 -4.891 1.738 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.408 -5.216 1.810 1.00 0.00 H new ATOM 818 N ASN A 52 -2.515 -7.247 -0.324 1.00 0.00 N ATOM 819 CA ASN A 52 -3.557 -8.261 -0.447 1.00 0.00 C ATOM 820 C ASN A 52 -3.287 -9.184 -1.631 1.00 0.00 C ATOM 821 O ASN A 52 -3.653 -10.360 -1.611 1.00 0.00 O ATOM 822 CB ASN A 52 -4.926 -7.598 -0.605 1.00 0.00 C ATOM 823 CG ASN A 52 -6.056 -8.609 -0.647 1.00 0.00 C ATOM 824 OD1 ASN A 52 -6.900 -8.576 -1.542 1.00 0.00 O ATOM 825 ND2 ASN A 52 -6.078 -9.514 0.324 1.00 0.00 N ATOM 0 H ASN A 52 -2.757 -6.342 -0.727 1.00 0.00 H new ATOM 0 HA ASN A 52 -3.552 -8.860 0.464 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -5.090 -6.908 0.222 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -4.937 -7.007 -1.521 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -6.815 -10.219 0.348 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -5.358 -9.505 1.046 1.00 0.00 H new ATOM 832 N GLN A 53 -2.649 -8.645 -2.665 1.00 0.00 N ATOM 833 CA GLN A 53 -2.336 -9.421 -3.859 1.00 0.00 C ATOM 834 C GLN A 53 -1.444 -10.613 -3.520 1.00 0.00 C ATOM 835 O GLN A 53 -1.682 -11.729 -3.980 1.00 0.00 O ATOM 836 CB GLN A 53 -1.653 -8.536 -4.905 1.00 0.00 C ATOM 837 CG GLN A 53 -2.349 -8.546 -6.255 1.00 0.00 C ATOM 838 CD GLN A 53 -2.553 -7.153 -6.819 1.00 0.00 C ATOM 839 OE1 GLN A 53 -3.675 -6.755 -7.130 1.00 0.00 O ATOM 840 NE2 GLN A 53 -1.465 -6.403 -6.953 1.00 0.00 N ATOM 0 H GLN A 53 -2.339 -7.674 -2.700 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.272 -9.799 -4.270 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.614 -7.512 -4.533 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -0.623 -8.868 -5.034 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -1.761 -9.136 -6.958 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -3.316 -9.039 -6.157 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -0.554 -6.773 -6.682 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -1.541 -5.457 -7.326 1.00 0.00 H new ATOM 849 N ILE A 54 -0.418 -10.368 -2.712 1.00 0.00 N ATOM 850 CA ILE A 54 0.508 -11.413 -2.313 1.00 0.00 C ATOM 851 C ILE A 54 -0.199 -12.494 -1.500 1.00 0.00 C ATOM 852 O ILE A 54 0.034 -13.686 -1.701 1.00 0.00 O ATOM 853 CB ILE A 54 1.668 -10.831 -1.485 1.00 0.00 C ATOM 854 CG1 ILE A 54 2.332 -9.674 -2.233 1.00 0.00 C ATOM 855 CG2 ILE A 54 2.683 -11.912 -1.170 1.00 0.00 C ATOM 856 CD1 ILE A 54 2.949 -10.081 -3.553 1.00 0.00 C ATOM 0 H ILE A 54 -0.209 -9.449 -2.321 1.00 0.00 H new ATOM 0 HA ILE A 54 0.906 -11.859 -3.224 1.00 0.00 H new ATOM 0 HB ILE A 54 1.267 -10.448 -0.547 1.00 0.00 H new ATOM 0 HG12 ILE A 54 1.591 -8.895 -2.413 1.00 0.00 H new ATOM 0 HG13 ILE A 54 3.105 -9.238 -1.599 1.00 0.00 H new ATOM 0 HG21 ILE A 54 3.498 -11.486 -0.584 1.00 0.00 H new ATOM 0 HG22 ILE A 54 2.203 -12.707 -0.600 1.00 0.00 H new ATOM 0 HG23 ILE A 54 3.079 -12.321 -2.099 1.00 0.00 H new ATOM 0 HD11 ILE A 54 3.401 -9.210 -4.027 1.00 0.00 H new ATOM 0 HD12 ILE A 54 3.714 -10.838 -3.379 1.00 0.00 H new ATOM 0 HD13 ILE A 54 2.177 -10.489 -4.205 1.00 0.00 H new ATOM 868 N ARG A 55 -1.059 -12.071 -0.580 1.00 0.00 N ATOM 869 CA ARG A 55 -1.797 -13.005 0.264 1.00 0.00 C ATOM 870 C ARG A 55 -2.648 -13.951 -0.580 1.00 0.00 C ATOM 871 O ARG A 55 -2.917 -15.083 -0.178 1.00 0.00 O ATOM 872 CB ARG A 55 -2.684 -12.242 1.251 1.00 0.00 C ATOM 873 CG ARG A 55 -2.236 -12.380 2.699 1.00 0.00 C ATOM 874 CD ARG A 55 -3.408 -12.670 3.624 1.00 0.00 C ATOM 875 NE ARG A 55 -3.328 -14.009 4.205 1.00 0.00 N ATOM 876 CZ ARG A 55 -4.015 -14.394 5.278 1.00 0.00 C ATOM 877 NH1 ARG A 55 -4.834 -13.547 5.890 1.00 0.00 N ATOM 878 NH2 ARG A 55 -3.883 -15.630 5.741 1.00 0.00 N ATOM 0 H ARG A 55 -1.263 -11.088 -0.399 1.00 0.00 H new ATOM 0 HA ARG A 55 -1.074 -13.600 0.822 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -2.691 -11.186 0.980 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -3.709 -12.602 1.160 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -1.502 -13.182 2.778 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -1.740 -11.462 3.016 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -3.431 -11.929 4.423 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -4.341 -12.570 3.069 1.00 0.00 H new ATOM 0 HE ARG A 55 -2.709 -14.688 3.762 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -4.939 -12.595 5.538 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -5.358 -13.848 6.712 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -3.255 -16.285 5.275 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -4.409 -15.925 6.563 1.00 0.00 H new