USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 424 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 36 ASN : amide:sc= -1.16 K(o=-1.3,f=-16!) USER MOD Set 1.2: A 39 THR OG1 : rot 180:sc= -0.141 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -54:sc= -1.83 USER MOD Single : A 23 CYS SG : rot 180:sc= -1.15 USER MOD Single : A 27 THR OG1 : rot -28:sc= 0.256 USER MOD Single : A 35 TYR OH : rot 180:sc= -0.579 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= -0.197 USER MOD Single : A 43 MET CE :methyl -153:sc=-0.00618 (180deg=-1.43) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 HIS : no HD1:sc= -1.93 K(o=-1.9,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 120 N PRO A 11 -5.725 -10.372 -6.117 1.00 0.00 N ATOM 121 CA PRO A 11 -6.859 -9.978 -5.275 1.00 0.00 C ATOM 122 C PRO A 11 -8.000 -10.988 -5.329 1.00 0.00 C ATOM 123 O PRO A 11 -8.091 -11.788 -6.260 1.00 0.00 O ATOM 124 CB PRO A 11 -7.299 -8.641 -5.877 1.00 0.00 C ATOM 125 CG PRO A 11 -6.848 -8.697 -7.296 1.00 0.00 C ATOM 126 CD PRO A 11 -5.577 -9.500 -7.294 1.00 0.00 C ATOM 0 HA PRO A 11 -6.584 -9.917 -4.222 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.379 -8.513 -5.810 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.845 -7.801 -5.350 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.604 -9.164 -7.928 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.677 -7.696 -7.691 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.466 -10.079 -8.211 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.698 -8.861 -7.212 1.00 0.00 H new ATOM 134 N VAL A 12 -8.869 -10.946 -4.324 1.00 0.00 N ATOM 135 CA VAL A 12 -10.006 -11.856 -4.258 1.00 0.00 C ATOM 136 C VAL A 12 -11.315 -11.123 -4.529 1.00 0.00 C ATOM 137 O VAL A 12 -12.274 -11.708 -5.030 1.00 0.00 O ATOM 138 CB VAL A 12 -10.092 -12.548 -2.884 1.00 0.00 C ATOM 139 CG1 VAL A 12 -8.885 -13.446 -2.662 1.00 0.00 C ATOM 140 CG2 VAL A 12 -10.209 -11.514 -1.775 1.00 0.00 C ATOM 0 H VAL A 12 -8.807 -10.291 -3.544 1.00 0.00 H new ATOM 0 HA VAL A 12 -9.851 -12.612 -5.028 1.00 0.00 H new ATOM 0 HB VAL A 12 -10.986 -13.171 -2.865 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -8.963 -13.926 -1.687 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.851 -14.209 -3.440 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -7.975 -12.848 -2.700 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.269 -12.019 -0.811 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -9.334 -10.864 -1.790 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -11.108 -10.917 -1.928 1.00 0.00 H new ATOM 150 N ALA A 13 -11.346 -9.837 -4.193 1.00 0.00 N ATOM 151 CA ALA A 13 -12.536 -9.022 -4.402 1.00 0.00 C ATOM 152 C ALA A 13 -12.175 -7.546 -4.530 1.00 0.00 C ATOM 153 O ALA A 13 -11.241 -7.066 -3.886 1.00 0.00 O ATOM 154 CB ALA A 13 -13.524 -9.229 -3.264 1.00 0.00 C ATOM 0 H ALA A 13 -10.561 -9.338 -3.775 1.00 0.00 H new ATOM 0 HA ALA A 13 -13.003 -9.337 -5.335 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -14.408 -8.614 -3.433 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -13.815 -10.279 -3.221 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -13.058 -8.943 -2.321 1.00 0.00 H new ATOM 160 N THR A 14 -12.920 -6.829 -5.365 1.00 0.00 N ATOM 161 CA THR A 14 -12.677 -5.408 -5.579 1.00 0.00 C ATOM 162 C THR A 14 -13.983 -4.621 -5.580 1.00 0.00 C ATOM 163 O THR A 14 -14.961 -5.024 -6.209 1.00 0.00 O ATOM 164 CB THR A 14 -11.939 -5.157 -6.907 1.00 0.00 C ATOM 165 OG1 THR A 14 -10.812 -6.034 -7.014 1.00 0.00 O ATOM 166 CG2 THR A 14 -11.475 -3.712 -7.004 1.00 0.00 C ATOM 0 H THR A 14 -13.697 -7.210 -5.905 1.00 0.00 H new ATOM 0 HA THR A 14 -12.051 -5.067 -4.754 1.00 0.00 H new ATOM 0 HB THR A 14 -12.632 -5.355 -7.725 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.349 -5.869 -7.862 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.956 -3.559 -7.950 1.00 0.00 H new ATOM 0 HG22 THR A 14 -12.338 -3.048 -6.952 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.797 -3.491 -6.179 1.00 0.00 H new ATOM 174 N ALA A 15 -13.991 -3.496 -4.872 1.00 0.00 N ATOM 175 CA ALA A 15 -15.177 -2.652 -4.795 1.00 0.00 C ATOM 176 C ALA A 15 -14.799 -1.174 -4.792 1.00 0.00 C ATOM 177 O ALA A 15 -13.971 -0.722 -4.000 1.00 0.00 O ATOM 178 CB ALA A 15 -15.988 -2.993 -3.553 1.00 0.00 C ATOM 0 H ALA A 15 -13.190 -3.148 -4.344 1.00 0.00 H new ATOM 0 HA ALA A 15 -15.787 -2.843 -5.678 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -16.871 -2.355 -3.508 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -16.297 -4.037 -3.596 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -15.378 -2.831 -2.664 1.00 0.00 H new ATOM 184 N PRO A 16 -15.417 -0.403 -5.699 1.00 0.00 N ATOM 185 CA PRO A 16 -15.161 1.035 -5.821 1.00 0.00 C ATOM 186 C PRO A 16 -15.705 1.824 -4.635 1.00 0.00 C ATOM 187 O PRO A 16 -16.870 1.680 -4.263 1.00 0.00 O ATOM 188 CB PRO A 16 -15.902 1.420 -7.104 1.00 0.00 C ATOM 189 CG PRO A 16 -16.978 0.398 -7.240 1.00 0.00 C ATOM 190 CD PRO A 16 -16.414 -0.875 -6.674 1.00 0.00 C ATOM 0 HA PRO A 16 -14.094 1.258 -5.845 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -16.317 2.425 -7.035 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -15.234 1.409 -7.965 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -17.875 0.701 -6.700 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -17.263 0.268 -8.284 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -17.186 -1.480 -6.198 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -15.958 -1.492 -7.448 1.00 0.00 H new ATOM 198 N ILE A 17 -14.855 2.657 -4.044 1.00 0.00 N ATOM 199 CA ILE A 17 -15.251 3.470 -2.901 1.00 0.00 C ATOM 200 C ILE A 17 -16.146 4.627 -3.333 1.00 0.00 C ATOM 201 O ILE A 17 -15.877 5.319 -4.315 1.00 0.00 O ATOM 202 CB ILE A 17 -14.026 4.033 -2.158 1.00 0.00 C ATOM 203 CG1 ILE A 17 -13.172 2.892 -1.600 1.00 0.00 C ATOM 204 CG2 ILE A 17 -14.467 4.967 -1.041 1.00 0.00 C ATOM 205 CD1 ILE A 17 -12.289 3.308 -0.444 1.00 0.00 C ATOM 0 H ILE A 17 -13.887 2.787 -4.338 1.00 0.00 H new ATOM 0 HA ILE A 17 -15.805 2.817 -2.227 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.422 4.603 -2.864 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.827 2.084 -1.274 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -12.547 2.493 -2.399 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -13.590 5.357 -0.525 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -15.038 5.795 -1.463 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -15.090 4.420 -0.334 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -11.712 2.450 -0.099 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -11.609 4.095 -0.771 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -12.909 3.680 0.372 1.00 0.00 H new ATOM 217 N PRO A 18 -17.235 4.845 -2.581 1.00 0.00 N ATOM 218 CA PRO A 18 -18.191 5.920 -2.866 1.00 0.00 C ATOM 219 C PRO A 18 -17.607 7.302 -2.594 1.00 0.00 C ATOM 220 O PRO A 18 -17.096 7.568 -1.506 1.00 0.00 O ATOM 221 CB PRO A 18 -19.347 5.630 -1.905 1.00 0.00 C ATOM 222 CG PRO A 18 -18.726 4.870 -0.784 1.00 0.00 C ATOM 223 CD PRO A 18 -17.618 4.059 -1.396 1.00 0.00 C ATOM 0 HA PRO A 18 -18.485 5.937 -3.916 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -19.808 6.552 -1.551 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -20.130 5.049 -2.392 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -18.339 5.546 -0.022 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -19.458 4.226 -0.297 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -16.782 3.937 -0.707 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -17.955 3.059 -1.669 1.00 0.00 H new ATOM 231 N GLY A 19 -17.685 8.179 -3.590 1.00 0.00 N ATOM 232 CA GLY A 19 -17.160 9.523 -3.437 1.00 0.00 C ATOM 233 C GLY A 19 -15.749 9.659 -3.974 1.00 0.00 C ATOM 234 O GLY A 19 -15.471 10.531 -4.798 1.00 0.00 O ATOM 0 H GLY A 19 -18.102 7.983 -4.500 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -17.812 10.226 -3.956 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -17.172 9.796 -2.382 1.00 0.00 H new ATOM 238 N THR A 20 -14.854 8.795 -3.507 1.00 0.00 N ATOM 239 CA THR A 20 -13.463 8.824 -3.943 1.00 0.00 C ATOM 240 C THR A 20 -13.214 7.808 -5.052 1.00 0.00 C ATOM 241 O THR A 20 -13.864 6.765 -5.130 1.00 0.00 O ATOM 242 CB THR A 20 -12.502 8.537 -2.774 1.00 0.00 C ATOM 243 OG1 THR A 20 -12.251 7.130 -2.680 1.00 0.00 O ATOM 244 CG2 THR A 20 -13.080 9.043 -1.461 1.00 0.00 C ATOM 0 H THR A 20 -15.067 8.066 -2.826 1.00 0.00 H new ATOM 0 HA THR A 20 -13.271 9.827 -4.323 1.00 0.00 H new ATOM 0 HB THR A 20 -11.566 9.061 -2.966 1.00 0.00 H new ATOM 0 HG1 THR A 20 -13.103 6.649 -2.621 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.384 8.829 -0.650 1.00 0.00 H new ATOM 0 HG22 THR A 20 -13.242 10.119 -1.525 1.00 0.00 H new ATOM 0 HG23 THR A 20 -14.029 8.544 -1.265 1.00 0.00 H new ATOM 252 N PRO A 21 -12.250 8.117 -5.932 1.00 0.00 N ATOM 253 CA PRO A 21 -11.891 7.243 -7.053 1.00 0.00 C ATOM 254 C PRO A 21 -11.198 5.965 -6.592 1.00 0.00 C ATOM 255 O PRO A 21 -10.901 5.084 -7.399 1.00 0.00 O ATOM 256 CB PRO A 21 -10.933 8.102 -7.881 1.00 0.00 C ATOM 257 CG PRO A 21 -10.352 9.068 -6.906 1.00 0.00 C ATOM 258 CD PRO A 21 -11.435 9.343 -5.900 1.00 0.00 C ATOM 0 HA PRO A 21 -12.769 6.907 -7.605 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -10.157 7.494 -8.346 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -11.458 8.618 -8.685 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.468 8.651 -6.423 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -10.040 9.986 -7.405 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -11.024 9.526 -4.907 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -12.020 10.222 -6.170 1.00 0.00 H new ATOM 266 N TRP A 22 -10.943 5.871 -5.292 1.00 0.00 N ATOM 267 CA TRP A 22 -10.285 4.700 -4.725 1.00 0.00 C ATOM 268 C TRP A 22 -11.207 3.486 -4.761 1.00 0.00 C ATOM 269 O TRP A 22 -12.430 3.626 -4.795 1.00 0.00 O ATOM 270 CB TRP A 22 -9.848 4.981 -3.287 1.00 0.00 C ATOM 271 CG TRP A 22 -8.694 5.934 -3.192 1.00 0.00 C ATOM 272 CD1 TRP A 22 -8.760 7.295 -3.102 1.00 0.00 C ATOM 273 CD2 TRP A 22 -7.303 5.596 -3.180 1.00 0.00 C ATOM 274 NE1 TRP A 22 -7.494 7.824 -3.034 1.00 0.00 N ATOM 275 CE2 TRP A 22 -6.582 6.802 -3.080 1.00 0.00 C ATOM 276 CE3 TRP A 22 -6.596 4.392 -3.243 1.00 0.00 C ATOM 277 CZ2 TRP A 22 -5.191 6.837 -3.042 1.00 0.00 C ATOM 278 CZ3 TRP A 22 -5.215 4.428 -3.205 1.00 0.00 C ATOM 279 CH2 TRP A 22 -4.524 5.643 -3.105 1.00 0.00 C ATOM 0 H TRP A 22 -11.182 6.592 -4.611 1.00 0.00 H new ATOM 0 HA TRP A 22 -9.404 4.482 -5.329 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -10.693 5.388 -2.731 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -9.574 4.041 -2.808 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -9.673 7.871 -3.087 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -7.269 8.816 -2.961 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -7.119 3.450 -3.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -4.657 7.773 -2.966 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -4.659 3.504 -3.253 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -3.444 5.637 -3.077 1.00 0.00 H new ATOM 290 N CYS A 23 -10.614 2.298 -4.753 1.00 0.00 N ATOM 291 CA CYS A 23 -11.384 1.059 -4.785 1.00 0.00 C ATOM 292 C CYS A 23 -10.798 0.030 -3.824 1.00 0.00 C ATOM 293 O CYS A 23 -9.630 -0.343 -3.932 1.00 0.00 O ATOM 294 CB CYS A 23 -11.413 0.489 -6.204 1.00 0.00 C ATOM 295 SG CYS A 23 -12.021 1.649 -7.452 1.00 0.00 S ATOM 0 H CYS A 23 -9.603 2.166 -4.725 1.00 0.00 H new ATOM 0 HA CYS A 23 -12.403 1.285 -4.470 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.407 0.172 -6.478 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -12.042 -0.401 -6.214 1.00 0.00 H new ATOM 0 HG CYS A 23 -12.007 1.077 -8.619 1.00 0.00 H new ATOM 301 N VAL A 24 -11.618 -0.425 -2.881 1.00 0.00 N ATOM 302 CA VAL A 24 -11.181 -1.410 -1.899 1.00 0.00 C ATOM 303 C VAL A 24 -10.930 -2.764 -2.554 1.00 0.00 C ATOM 304 O VAL A 24 -11.839 -3.371 -3.120 1.00 0.00 O ATOM 305 CB VAL A 24 -12.221 -1.581 -0.775 1.00 0.00 C ATOM 306 CG1 VAL A 24 -11.677 -2.483 0.322 1.00 0.00 C ATOM 307 CG2 VAL A 24 -12.624 -0.227 -0.213 1.00 0.00 C ATOM 0 H VAL A 24 -12.588 -0.127 -2.777 1.00 0.00 H new ATOM 0 HA VAL A 24 -10.250 -1.039 -1.470 1.00 0.00 H new ATOM 0 HB VAL A 24 -13.110 -2.054 -1.193 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.425 -2.592 1.107 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -11.443 -3.462 -0.095 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -10.773 -2.041 0.741 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -13.359 -0.366 0.580 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -11.745 0.275 0.191 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -13.057 0.382 -1.006 1.00 0.00 H new ATOM 317 N VAL A 25 -9.688 -3.233 -2.472 1.00 0.00 N ATOM 318 CA VAL A 25 -9.316 -4.516 -3.055 1.00 0.00 C ATOM 319 C VAL A 25 -8.780 -5.468 -1.992 1.00 0.00 C ATOM 320 O VAL A 25 -7.815 -5.156 -1.295 1.00 0.00 O ATOM 321 CB VAL A 25 -8.254 -4.345 -4.158 1.00 0.00 C ATOM 322 CG1 VAL A 25 -7.960 -5.679 -4.828 1.00 0.00 C ATOM 323 CG2 VAL A 25 -8.710 -3.315 -5.180 1.00 0.00 C ATOM 0 H VAL A 25 -8.923 -2.743 -2.007 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.220 -4.938 -3.494 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.333 -3.986 -3.699 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.208 -5.538 -5.604 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.588 -6.385 -4.086 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.874 -6.071 -5.275 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.948 -3.206 -5.952 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.644 -3.643 -5.636 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.865 -2.356 -4.686 1.00 0.00 H new ATOM 333 N TRP A 26 -9.412 -6.631 -1.874 1.00 0.00 N ATOM 334 CA TRP A 26 -8.998 -7.630 -0.895 1.00 0.00 C ATOM 335 C TRP A 26 -8.086 -8.672 -1.533 1.00 0.00 C ATOM 336 O TRP A 26 -7.954 -8.731 -2.757 1.00 0.00 O ATOM 337 CB TRP A 26 -10.222 -8.311 -0.283 1.00 0.00 C ATOM 338 CG TRP A 26 -11.023 -7.408 0.605 1.00 0.00 C ATOM 339 CD1 TRP A 26 -10.893 -7.261 1.957 1.00 0.00 C ATOM 340 CD2 TRP A 26 -12.079 -6.528 0.204 1.00 0.00 C ATOM 341 NE1 TRP A 26 -11.805 -6.343 2.420 1.00 0.00 N ATOM 342 CE2 TRP A 26 -12.543 -5.878 1.364 1.00 0.00 C ATOM 343 CE3 TRP A 26 -12.676 -6.225 -1.023 1.00 0.00 C ATOM 344 CZ2 TRP A 26 -13.576 -4.945 1.331 1.00 0.00 C ATOM 345 CZ3 TRP A 26 -13.701 -5.299 -1.054 1.00 0.00 C ATOM 346 CH2 TRP A 26 -14.143 -4.667 0.117 1.00 0.00 C ATOM 0 H TRP A 26 -10.212 -6.905 -2.444 1.00 0.00 H new ATOM 0 HA TRP A 26 -8.442 -7.122 -0.107 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -10.861 -8.681 -1.084 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -9.897 -9.178 0.291 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -10.179 -7.789 2.572 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -11.915 -6.055 3.392 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -12.342 -6.706 -1.930 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -13.918 -4.458 2.232 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -14.170 -5.058 -1.997 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -14.946 -3.947 0.060 1.00 0.00 H new ATOM 357 N THR A 27 -7.458 -9.494 -0.698 1.00 0.00 N ATOM 358 CA THR A 27 -6.558 -10.533 -1.181 1.00 0.00 C ATOM 359 C THR A 27 -6.825 -11.860 -0.480 1.00 0.00 C ATOM 360 O THR A 27 -7.736 -11.969 0.339 1.00 0.00 O ATOM 361 CB THR A 27 -5.083 -10.142 -0.971 1.00 0.00 C ATOM 362 OG1 THR A 27 -4.862 -9.782 0.397 1.00 0.00 O ATOM 363 CG2 THR A 27 -4.697 -8.981 -1.875 1.00 0.00 C ATOM 0 H THR A 27 -7.557 -9.460 0.317 1.00 0.00 H new ATOM 0 HA THR A 27 -6.748 -10.644 -2.249 1.00 0.00 H new ATOM 0 HB THR A 27 -4.462 -11.001 -1.225 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.691 -9.427 0.780 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.651 -8.723 -1.709 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.839 -9.268 -2.917 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.324 -8.119 -1.648 1.00 0.00 H new ATOM 371 N GLY A 28 -6.023 -12.869 -0.808 1.00 0.00 N ATOM 372 CA GLY A 28 -6.188 -14.176 -0.200 1.00 0.00 C ATOM 373 C GLY A 28 -5.560 -14.259 1.177 1.00 0.00 C ATOM 374 O GLY A 28 -5.941 -15.100 1.991 1.00 0.00 O ATOM 0 H GLY A 28 -5.262 -12.804 -1.484 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -7.251 -14.407 -0.126 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -5.742 -14.932 -0.846 1.00 0.00 H new ATOM 378 N ASP A 29 -4.594 -13.385 1.438 1.00 0.00 N ATOM 379 CA ASP A 29 -3.911 -13.363 2.727 1.00 0.00 C ATOM 380 C ASP A 29 -4.686 -12.525 3.738 1.00 0.00 C ATOM 381 O ASP A 29 -4.100 -11.757 4.501 1.00 0.00 O ATOM 382 CB ASP A 29 -2.494 -12.811 2.567 1.00 0.00 C ATOM 383 CG ASP A 29 -1.535 -13.367 3.601 1.00 0.00 C ATOM 384 OD1 ASP A 29 -1.897 -13.385 4.797 1.00 0.00 O ATOM 385 OD2 ASP A 29 -0.424 -13.786 3.216 1.00 0.00 O ATOM 0 H ASP A 29 -4.266 -12.683 0.775 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.854 -14.386 3.098 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -2.125 -13.049 1.569 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.520 -11.724 2.647 1.00 0.00 H new ATOM 390 N GLU A 30 -6.007 -12.677 3.738 1.00 0.00 N ATOM 391 CA GLU A 30 -6.861 -11.932 4.655 1.00 0.00 C ATOM 392 C GLU A 30 -6.405 -10.480 4.766 1.00 0.00 C ATOM 393 O GLU A 30 -6.406 -9.899 5.851 1.00 0.00 O ATOM 394 CB GLU A 30 -6.856 -12.586 6.038 1.00 0.00 C ATOM 395 CG GLU A 30 -7.186 -14.069 6.010 1.00 0.00 C ATOM 396 CD GLU A 30 -5.956 -14.938 5.834 1.00 0.00 C ATOM 397 OE1 GLU A 30 -4.899 -14.593 6.403 1.00 0.00 O ATOM 398 OE2 GLU A 30 -6.050 -15.962 5.126 1.00 0.00 O ATOM 0 H GLU A 30 -6.508 -13.309 3.114 1.00 0.00 H new ATOM 0 HA GLU A 30 -7.876 -11.947 4.258 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.875 -12.449 6.492 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.576 -12.074 6.676 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.690 -14.343 6.937 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -7.885 -14.266 5.197 1.00 0.00 H new ATOM 405 N ARG A 31 -6.014 -9.901 3.635 1.00 0.00 N ATOM 406 CA ARG A 31 -5.554 -8.518 3.605 1.00 0.00 C ATOM 407 C ARG A 31 -6.306 -7.717 2.545 1.00 0.00 C ATOM 408 O ARG A 31 -6.996 -8.284 1.698 1.00 0.00 O ATOM 409 CB ARG A 31 -4.050 -8.465 3.327 1.00 0.00 C ATOM 410 CG ARG A 31 -3.195 -8.581 4.579 1.00 0.00 C ATOM 411 CD ARG A 31 -3.028 -7.234 5.265 1.00 0.00 C ATOM 412 NE ARG A 31 -4.078 -6.987 6.249 1.00 0.00 N ATOM 413 CZ ARG A 31 -4.065 -7.487 7.480 1.00 0.00 C ATOM 414 NH1 ARG A 31 -3.061 -8.258 7.875 1.00 0.00 N ATOM 415 NH2 ARG A 31 -5.058 -7.217 8.318 1.00 0.00 N ATOM 0 H ARG A 31 -6.007 -10.368 2.728 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.753 -8.074 4.580 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.787 -9.271 2.642 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.815 -7.528 2.822 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.654 -9.288 5.270 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.216 -8.981 4.317 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.055 -7.195 5.755 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.039 -6.442 4.516 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.865 -6.398 5.976 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.297 -8.468 7.233 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -3.053 -8.641 8.820 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.832 -6.625 8.017 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.047 -7.601 9.263 1.00 0.00 H new ATOM 429 N VAL A 32 -6.167 -6.396 2.600 1.00 0.00 N ATOM 430 CA VAL A 32 -6.833 -5.518 1.646 1.00 0.00 C ATOM 431 C VAL A 32 -6.041 -4.231 1.438 1.00 0.00 C ATOM 432 O VAL A 32 -5.539 -3.638 2.393 1.00 0.00 O ATOM 433 CB VAL A 32 -8.258 -5.161 2.110 1.00 0.00 C ATOM 434 CG1 VAL A 32 -8.230 -4.564 3.508 1.00 0.00 C ATOM 435 CG2 VAL A 32 -8.915 -4.206 1.125 1.00 0.00 C ATOM 0 H VAL A 32 -5.599 -5.911 3.295 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.892 -6.062 0.703 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.851 -6.075 2.144 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -9.245 -4.318 3.819 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.802 -5.286 4.204 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.622 -3.659 3.505 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -9.921 -3.964 1.468 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.326 -3.292 1.056 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -8.970 -4.677 0.143 1.00 0.00 H new ATOM 445 N PHE A 33 -5.934 -3.805 0.184 1.00 0.00 N ATOM 446 CA PHE A 33 -5.202 -2.588 -0.149 1.00 0.00 C ATOM 447 C PHE A 33 -6.084 -1.622 -0.934 1.00 0.00 C ATOM 448 O PHE A 33 -7.130 -2.004 -1.459 1.00 0.00 O ATOM 449 CB PHE A 33 -3.950 -2.927 -0.960 1.00 0.00 C ATOM 450 CG PHE A 33 -4.250 -3.466 -2.330 1.00 0.00 C ATOM 451 CD1 PHE A 33 -4.577 -4.800 -2.507 1.00 0.00 C ATOM 452 CD2 PHE A 33 -4.204 -2.637 -3.440 1.00 0.00 C ATOM 453 CE1 PHE A 33 -4.854 -5.299 -3.766 1.00 0.00 C ATOM 454 CE2 PHE A 33 -4.480 -3.130 -4.701 1.00 0.00 C ATOM 455 CZ PHE A 33 -4.804 -4.463 -4.865 1.00 0.00 C ATOM 0 H PHE A 33 -6.344 -4.284 -0.618 1.00 0.00 H new ATOM 0 HA PHE A 33 -4.904 -2.106 0.782 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -3.336 -2.031 -1.057 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -3.359 -3.660 -0.411 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -4.616 -5.458 -1.652 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -3.950 -1.594 -3.318 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -5.109 -6.341 -3.890 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -4.442 -2.474 -5.558 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.018 -4.851 -5.850 1.00 0.00 H new ATOM 465 N PHE A 34 -5.654 -0.367 -1.011 1.00 0.00 N ATOM 466 CA PHE A 34 -6.404 0.656 -1.730 1.00 0.00 C ATOM 467 C PHE A 34 -5.871 0.825 -3.150 1.00 0.00 C ATOM 468 O PHE A 34 -4.663 0.939 -3.361 1.00 0.00 O ATOM 469 CB PHE A 34 -6.332 1.991 -0.984 1.00 0.00 C ATOM 470 CG PHE A 34 -6.734 1.893 0.459 1.00 0.00 C ATOM 471 CD1 PHE A 34 -8.061 2.032 0.834 1.00 0.00 C ATOM 472 CD2 PHE A 34 -5.785 1.663 1.442 1.00 0.00 C ATOM 473 CE1 PHE A 34 -8.434 1.942 2.162 1.00 0.00 C ATOM 474 CE2 PHE A 34 -6.153 1.572 2.772 1.00 0.00 C ATOM 475 CZ PHE A 34 -7.478 1.713 3.132 1.00 0.00 C ATOM 0 H PHE A 34 -4.790 -0.034 -0.584 1.00 0.00 H new ATOM 0 HA PHE A 34 -7.444 0.335 -1.787 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -5.315 2.377 -1.044 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -6.977 2.713 -1.484 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -8.813 2.213 0.080 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -4.746 1.554 1.167 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -9.472 2.051 2.441 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -5.404 1.391 3.529 1.00 0.00 H new ATOM 0 HZ PHE A 34 -7.767 1.644 4.170 1.00 0.00 H new ATOM 485 N TYR A 35 -6.779 0.838 -4.119 1.00 0.00 N ATOM 486 CA TYR A 35 -6.401 0.989 -5.519 1.00 0.00 C ATOM 487 C TYR A 35 -7.086 2.202 -6.140 1.00 0.00 C ATOM 488 O TYR A 35 -8.181 2.587 -5.732 1.00 0.00 O ATOM 489 CB TYR A 35 -6.761 -0.273 -6.305 1.00 0.00 C ATOM 490 CG TYR A 35 -6.703 -0.089 -7.805 1.00 0.00 C ATOM 491 CD1 TYR A 35 -5.519 0.275 -8.434 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.831 -0.279 -8.592 1.00 0.00 C ATOM 493 CE1 TYR A 35 -5.461 0.445 -9.804 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.782 -0.113 -9.962 1.00 0.00 C ATOM 495 CZ TYR A 35 -6.595 0.249 -10.564 1.00 0.00 C ATOM 496 OH TYR A 35 -6.543 0.417 -11.928 1.00 0.00 O ATOM 0 H TYR A 35 -7.782 0.746 -3.961 1.00 0.00 H new ATOM 0 HA TYR A 35 -5.323 1.141 -5.564 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -6.081 -1.075 -6.019 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -7.765 -0.591 -6.025 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.629 0.428 -7.842 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.763 -0.561 -8.125 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -4.533 0.730 -10.277 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -8.669 -0.266 -10.559 1.00 0.00 H new ATOM 0 HH TYR A 35 -7.426 0.240 -12.313 1.00 0.00 H new ATOM 506 N ASN A 36 -6.433 2.799 -7.132 1.00 0.00 N ATOM 507 CA ASN A 36 -6.978 3.969 -7.811 1.00 0.00 C ATOM 508 C ASN A 36 -6.870 3.817 -9.326 1.00 0.00 C ATOM 509 O ASN A 36 -5.828 4.078 -9.928 1.00 0.00 O ATOM 510 CB ASN A 36 -6.246 5.234 -7.360 1.00 0.00 C ATOM 511 CG ASN A 36 -6.954 6.500 -7.802 1.00 0.00 C ATOM 512 OD1 ASN A 36 -7.191 6.709 -8.992 1.00 0.00 O ATOM 513 ND2 ASN A 36 -7.295 7.353 -6.843 1.00 0.00 N ATOM 0 H ASN A 36 -5.526 2.492 -7.483 1.00 0.00 H new ATOM 0 HA ASN A 36 -8.032 4.054 -7.546 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -6.157 5.231 -6.274 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.233 5.228 -7.763 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.773 8.222 -7.080 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -7.079 7.139 -5.869 1.00 0.00 H new ATOM 520 N PRO A 37 -7.972 3.387 -9.957 1.00 0.00 N ATOM 521 CA PRO A 37 -8.027 3.192 -11.409 1.00 0.00 C ATOM 522 C PRO A 37 -7.986 4.511 -12.173 1.00 0.00 C ATOM 523 O PRO A 37 -7.977 4.528 -13.404 1.00 0.00 O ATOM 524 CB PRO A 37 -9.372 2.492 -11.623 1.00 0.00 C ATOM 525 CG PRO A 37 -10.202 2.904 -10.456 1.00 0.00 C ATOM 526 CD PRO A 37 -9.249 3.057 -9.303 1.00 0.00 C ATOM 0 HA PRO A 37 -7.172 2.624 -11.776 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -9.832 2.796 -12.563 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -9.253 1.409 -11.662 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -10.723 3.840 -10.659 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -10.964 2.156 -10.236 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -9.567 3.846 -8.621 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -9.176 2.140 -8.718 1.00 0.00 H new ATOM 534 N THR A 38 -7.961 5.617 -11.435 1.00 0.00 N ATOM 535 CA THR A 38 -7.922 6.941 -12.042 1.00 0.00 C ATOM 536 C THR A 38 -6.497 7.482 -12.090 1.00 0.00 C ATOM 537 O THR A 38 -6.127 8.205 -13.015 1.00 0.00 O ATOM 538 CB THR A 38 -8.812 7.937 -11.276 1.00 0.00 C ATOM 539 OG1 THR A 38 -10.132 7.401 -11.127 1.00 0.00 O ATOM 540 CG2 THR A 38 -8.880 9.272 -12.003 1.00 0.00 C ATOM 0 H THR A 38 -7.967 5.621 -10.415 1.00 0.00 H new ATOM 0 HA THR A 38 -8.302 6.834 -13.058 1.00 0.00 H new ATOM 0 HB THR A 38 -8.373 8.099 -10.291 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.691 8.040 -10.637 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.514 9.959 -11.443 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.877 9.691 -12.088 1.00 0.00 H new ATOM 0 HG23 THR A 38 -9.297 9.123 -12.999 1.00 0.00 H new ATOM 548 N THR A 39 -5.701 7.127 -11.086 1.00 0.00 N ATOM 549 CA THR A 39 -4.317 7.577 -11.014 1.00 0.00 C ATOM 550 C THR A 39 -3.354 6.395 -10.989 1.00 0.00 C ATOM 551 O THR A 39 -2.148 6.568 -10.816 1.00 0.00 O ATOM 552 CB THR A 39 -4.074 8.448 -9.766 1.00 0.00 C ATOM 553 OG1 THR A 39 -4.322 7.685 -8.580 1.00 0.00 O ATOM 554 CG2 THR A 39 -4.971 9.676 -9.782 1.00 0.00 C ATOM 0 H THR A 39 -5.991 6.529 -10.312 1.00 0.00 H new ATOM 0 HA THR A 39 -4.132 8.174 -11.907 1.00 0.00 H new ATOM 0 HB THR A 39 -3.035 8.776 -9.775 1.00 0.00 H new ATOM 0 HG1 THR A 39 -4.164 8.245 -7.792 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.782 10.276 -8.892 1.00 0.00 H new ATOM 0 HG22 THR A 39 -4.759 10.270 -10.671 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.015 9.364 -9.794 1.00 0.00 H new ATOM 562 N ARG A 40 -3.895 5.194 -11.163 1.00 0.00 N ATOM 563 CA ARG A 40 -3.084 3.982 -11.160 1.00 0.00 C ATOM 564 C ARG A 40 -2.224 3.907 -9.902 1.00 0.00 C ATOM 565 O ARG A 40 -1.082 3.448 -9.944 1.00 0.00 O ATOM 566 CB ARG A 40 -2.193 3.937 -12.403 1.00 0.00 C ATOM 567 CG ARG A 40 -2.969 3.965 -13.710 1.00 0.00 C ATOM 568 CD ARG A 40 -2.040 3.892 -14.911 1.00 0.00 C ATOM 569 NE ARG A 40 -0.826 4.679 -14.713 1.00 0.00 N ATOM 570 CZ ARG A 40 0.265 4.210 -14.118 1.00 0.00 C ATOM 571 NH1 ARG A 40 0.294 2.964 -13.666 1.00 0.00 N ATOM 572 NH2 ARG A 40 1.330 4.988 -13.975 1.00 0.00 N ATOM 0 H ARG A 40 -4.892 5.034 -11.308 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.756 3.124 -11.171 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.507 4.784 -12.379 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.584 3.033 -12.371 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.668 3.129 -13.738 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.562 4.878 -13.763 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.771 2.852 -15.099 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -2.564 4.251 -15.797 1.00 0.00 H new ATOM 0 HE ARG A 40 -0.815 5.642 -15.050 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.523 2.363 -13.775 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.133 2.606 -13.210 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.311 5.947 -14.322 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.167 4.627 -13.518 1.00 0.00 H new ATOM 586 N LEU A 41 -2.779 4.362 -8.784 1.00 0.00 N ATOM 587 CA LEU A 41 -2.064 4.347 -7.513 1.00 0.00 C ATOM 588 C LEU A 41 -2.618 3.268 -6.588 1.00 0.00 C ATOM 589 O LEU A 41 -3.826 3.188 -6.366 1.00 0.00 O ATOM 590 CB LEU A 41 -2.160 5.714 -6.835 1.00 0.00 C ATOM 591 CG LEU A 41 -0.992 6.096 -5.925 1.00 0.00 C ATOM 592 CD1 LEU A 41 -0.829 5.076 -4.809 1.00 0.00 C ATOM 593 CD2 LEU A 41 0.294 6.218 -6.730 1.00 0.00 C ATOM 0 H LEU A 41 -3.723 4.746 -8.732 1.00 0.00 H new ATOM 0 HA LEU A 41 -1.017 4.122 -7.717 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.255 6.475 -7.609 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.077 5.742 -6.246 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.209 7.065 -5.475 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.007 5.364 -4.172 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.742 5.038 -4.215 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.635 4.094 -5.239 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.114 6.490 -6.066 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.516 5.264 -7.208 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.174 6.987 -7.493 1.00 0.00 H new ATOM 605 N SER A 42 -1.727 2.441 -6.051 1.00 0.00 N ATOM 606 CA SER A 42 -2.127 1.365 -5.151 1.00 0.00 C ATOM 607 C SER A 42 -1.180 1.274 -3.958 1.00 0.00 C ATOM 608 O SER A 42 -0.019 0.894 -4.102 1.00 0.00 O ATOM 609 CB SER A 42 -2.154 0.030 -5.898 1.00 0.00 C ATOM 610 OG SER A 42 -2.465 0.219 -7.268 1.00 0.00 O ATOM 0 H SER A 42 -0.723 2.495 -6.223 1.00 0.00 H new ATOM 0 HA SER A 42 -3.128 1.587 -4.782 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.185 -0.462 -5.806 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.891 -0.631 -5.442 1.00 0.00 H new ATOM 0 HG SER A 42 -2.475 -0.648 -7.724 1.00 0.00 H new ATOM 616 N MET A 43 -1.686 1.627 -2.781 1.00 0.00 N ATOM 617 CA MET A 43 -0.887 1.585 -1.562 1.00 0.00 C ATOM 618 C MET A 43 -1.492 0.619 -0.549 1.00 0.00 C ATOM 619 O MET A 43 -2.711 0.460 -0.480 1.00 0.00 O ATOM 620 CB MET A 43 -0.776 2.983 -0.950 1.00 0.00 C ATOM 621 CG MET A 43 -0.724 4.096 -1.984 1.00 0.00 C ATOM 622 SD MET A 43 0.245 5.512 -1.430 1.00 0.00 S ATOM 623 CE MET A 43 -0.356 5.699 0.247 1.00 0.00 C ATOM 0 H MET A 43 -2.646 1.945 -2.646 1.00 0.00 H new ATOM 0 HA MET A 43 0.111 1.232 -1.823 1.00 0.00 H new ATOM 0 HB2 MET A 43 -1.627 3.151 -0.290 1.00 0.00 H new ATOM 0 HB3 MET A 43 0.121 3.030 -0.332 1.00 0.00 H new ATOM 0 HG2 MET A 43 -0.297 3.708 -2.909 1.00 0.00 H new ATOM 0 HG3 MET A 43 -1.739 4.422 -2.213 1.00 0.00 H new ATOM 0 HE1 MET A 43 -0.252 6.739 0.557 1.00 0.00 H new ATOM 0 HE2 MET A 43 -1.406 5.410 0.291 1.00 0.00 H new ATOM 0 HE3 MET A 43 0.224 5.062 0.915 1.00 0.00 H new ATOM 633 N TRP A 44 -0.634 -0.022 0.236 1.00 0.00 N ATOM 634 CA TRP A 44 -1.086 -0.973 1.246 1.00 0.00 C ATOM 635 C TRP A 44 -1.653 -0.247 2.461 1.00 0.00 C ATOM 636 O TRP A 44 -2.401 -0.827 3.248 1.00 0.00 O ATOM 637 CB TRP A 44 0.068 -1.881 1.673 1.00 0.00 C ATOM 638 CG TRP A 44 0.302 -3.026 0.733 1.00 0.00 C ATOM 639 CD1 TRP A 44 1.289 -3.128 -0.204 1.00 0.00 C ATOM 640 CD2 TRP A 44 -0.469 -4.229 0.640 1.00 0.00 C ATOM 641 NE1 TRP A 44 1.179 -4.323 -0.875 1.00 0.00 N ATOM 642 CE2 TRP A 44 0.109 -5.016 -0.375 1.00 0.00 C ATOM 643 CE3 TRP A 44 -1.589 -4.719 1.317 1.00 0.00 C ATOM 644 CZ2 TRP A 44 -0.398 -6.264 -0.728 1.00 0.00 C ATOM 645 CZ3 TRP A 44 -2.091 -5.957 0.965 1.00 0.00 C ATOM 646 CH2 TRP A 44 -1.495 -6.719 -0.049 1.00 0.00 C ATOM 0 H TRP A 44 0.378 0.099 0.193 1.00 0.00 H new ATOM 0 HA TRP A 44 -1.876 -1.583 0.808 1.00 0.00 H new ATOM 0 HB2 TRP A 44 0.980 -1.288 1.746 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -0.137 -2.274 2.669 1.00 0.00 H new ATOM 0 HD1 TRP A 44 2.045 -2.380 -0.391 1.00 0.00 H new ATOM 0 HE1 TRP A 44 1.794 -4.642 -1.624 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -2.054 -4.140 2.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 0.059 -6.852 -1.510 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -2.958 -6.344 1.480 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.910 -7.684 -0.299 1.00 0.00 H new ATOM 657 N ASP A 45 -1.295 1.023 2.607 1.00 0.00 N ATOM 658 CA ASP A 45 -1.770 1.829 3.726 1.00 0.00 C ATOM 659 C ASP A 45 -2.916 2.738 3.293 1.00 0.00 C ATOM 660 O ASP A 45 -3.230 2.835 2.106 1.00 0.00 O ATOM 661 CB ASP A 45 -0.627 2.666 4.301 1.00 0.00 C ATOM 662 CG ASP A 45 0.719 1.985 4.157 1.00 0.00 C ATOM 663 OD1 ASP A 45 0.803 0.771 4.436 1.00 0.00 O ATOM 664 OD2 ASP A 45 1.689 2.666 3.764 1.00 0.00 O ATOM 0 H ASP A 45 -0.677 1.518 1.964 1.00 0.00 H new ATOM 0 HA ASP A 45 -2.138 1.153 4.498 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -0.598 3.632 3.796 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -0.820 2.863 5.355 1.00 0.00 H new ATOM 669 N ARG A 46 -3.537 3.401 4.262 1.00 0.00 N ATOM 670 CA ARG A 46 -4.650 4.300 3.982 1.00 0.00 C ATOM 671 C ARG A 46 -4.144 5.692 3.612 1.00 0.00 C ATOM 672 O ARG A 46 -3.618 6.430 4.445 1.00 0.00 O ATOM 673 CB ARG A 46 -5.580 4.389 5.193 1.00 0.00 C ATOM 674 CG ARG A 46 -7.036 4.628 4.827 1.00 0.00 C ATOM 675 CD ARG A 46 -7.370 6.111 4.808 1.00 0.00 C ATOM 676 NE ARG A 46 -7.843 6.582 6.107 1.00 0.00 N ATOM 677 CZ ARG A 46 -8.958 6.147 6.685 1.00 0.00 C ATOM 678 NH1 ARG A 46 -9.708 5.235 6.082 1.00 0.00 N ATOM 679 NH2 ARG A 46 -9.322 6.623 7.868 1.00 0.00 N ATOM 0 H ARG A 46 -3.288 3.333 5.249 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.206 3.897 3.136 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.505 3.465 5.766 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.240 5.196 5.843 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -7.242 4.195 3.848 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -7.681 4.118 5.543 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.486 6.678 4.517 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -8.133 6.301 4.054 1.00 0.00 H new ATOM 0 HE ARG A 46 -7.287 7.283 6.597 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -9.430 4.866 5.173 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -10.563 4.903 6.527 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -8.746 7.323 8.335 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -10.178 6.289 8.311 1.00 0.00 H new ATOM 693 N PRO A 47 -4.306 6.060 2.332 1.00 0.00 N ATOM 694 CA PRO A 47 -3.873 7.364 1.823 1.00 0.00 C ATOM 695 C PRO A 47 -4.724 8.509 2.362 1.00 0.00 C ATOM 696 O PRO A 47 -5.890 8.319 2.706 1.00 0.00 O ATOM 697 CB PRO A 47 -4.053 7.231 0.309 1.00 0.00 C ATOM 698 CG PRO A 47 -5.107 6.192 0.142 1.00 0.00 C ATOM 699 CD PRO A 47 -4.925 5.231 1.284 1.00 0.00 C ATOM 0 HA PRO A 47 -2.853 7.601 2.126 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -4.356 8.178 -0.138 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.123 6.933 -0.175 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -6.101 6.638 0.162 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.005 5.683 -0.816 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.876 4.812 1.612 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -4.287 4.392 1.006 1.00 0.00 H new ATOM 707 N ASP A 48 -4.133 9.697 2.433 1.00 0.00 N ATOM 708 CA ASP A 48 -4.837 10.873 2.929 1.00 0.00 C ATOM 709 C ASP A 48 -6.131 11.099 2.153 1.00 0.00 C ATOM 710 O ASP A 48 -7.186 11.336 2.741 1.00 0.00 O ATOM 711 CB ASP A 48 -3.944 12.110 2.827 1.00 0.00 C ATOM 712 CG ASP A 48 -3.143 12.352 4.091 1.00 0.00 C ATOM 713 OD1 ASP A 48 -2.377 11.449 4.489 1.00 0.00 O ATOM 714 OD2 ASP A 48 -3.282 13.443 4.683 1.00 0.00 O ATOM 0 H ASP A 48 -3.168 9.871 2.153 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.087 10.701 3.976 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -3.262 11.994 1.985 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -4.561 12.984 2.619 1.00 0.00 H new ATOM 719 N ASP A 49 -6.041 11.025 0.829 1.00 0.00 N ATOM 720 CA ASP A 49 -7.204 11.221 -0.028 1.00 0.00 C ATOM 721 C ASP A 49 -8.448 10.588 0.589 1.00 0.00 C ATOM 722 O ASP A 49 -9.572 11.013 0.321 1.00 0.00 O ATOM 723 CB ASP A 49 -6.949 10.628 -1.414 1.00 0.00 C ATOM 724 CG ASP A 49 -5.761 11.266 -2.107 1.00 0.00 C ATOM 725 OD1 ASP A 49 -4.697 11.390 -1.466 1.00 0.00 O ATOM 726 OD2 ASP A 49 -5.896 11.642 -3.291 1.00 0.00 O ATOM 0 H ASP A 49 -5.175 10.831 0.327 1.00 0.00 H new ATOM 0 HA ASP A 49 -7.375 12.293 -0.126 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.779 9.555 -1.321 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.838 10.758 -2.031 1.00 0.00 H new ATOM 731 N LEU A 50 -8.238 9.568 1.414 1.00 0.00 N ATOM 732 CA LEU A 50 -9.342 8.875 2.069 1.00 0.00 C ATOM 733 C LEU A 50 -9.402 9.226 3.552 1.00 0.00 C ATOM 734 O LEU A 50 -10.478 9.252 4.150 1.00 0.00 O ATOM 735 CB LEU A 50 -9.193 7.362 1.897 1.00 0.00 C ATOM 736 CG LEU A 50 -9.350 6.829 0.472 1.00 0.00 C ATOM 737 CD1 LEU A 50 -9.068 5.336 0.427 1.00 0.00 C ATOM 738 CD2 LEU A 50 -10.744 7.128 -0.058 1.00 0.00 C ATOM 0 H LEU A 50 -7.314 9.203 1.645 1.00 0.00 H new ATOM 0 HA LEU A 50 -10.271 9.199 1.600 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.210 7.070 2.266 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.931 6.870 2.531 1.00 0.00 H new ATOM 0 HG LEU A 50 -8.625 7.333 -0.167 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -9.185 4.974 -0.595 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -8.049 5.148 0.764 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.768 4.814 1.079 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -10.838 6.742 -1.073 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -11.487 6.651 0.582 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -10.908 8.206 -0.063 1.00 0.00 H new ATOM 750 N ILE A 51 -8.241 9.497 4.139 1.00 0.00 N ATOM 751 CA ILE A 51 -8.164 9.851 5.551 1.00 0.00 C ATOM 752 C ILE A 51 -9.230 10.876 5.920 1.00 0.00 C ATOM 753 O ILE A 51 -9.164 12.033 5.505 1.00 0.00 O ATOM 754 CB ILE A 51 -6.777 10.414 5.914 1.00 0.00 C ATOM 755 CG1 ILE A 51 -5.714 9.318 5.813 1.00 0.00 C ATOM 756 CG2 ILE A 51 -6.798 11.011 7.314 1.00 0.00 C ATOM 757 CD1 ILE A 51 -4.307 9.816 6.055 1.00 0.00 C ATOM 0 H ILE A 51 -7.341 9.478 3.659 1.00 0.00 H new ATOM 0 HA ILE A 51 -8.335 8.935 6.116 1.00 0.00 H new ATOM 0 HB ILE A 51 -6.526 11.204 5.206 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -5.942 8.534 6.535 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -5.765 8.864 4.823 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -5.811 11.405 7.556 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -7.530 11.817 7.355 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -7.068 10.239 8.035 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -3.607 8.985 5.967 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -4.059 10.579 5.317 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -4.239 10.244 7.055 1.00 0.00 H new ATOM 769 N GLY A 52 -10.212 10.445 6.706 1.00 0.00 N ATOM 770 CA GLY A 52 -11.277 11.338 7.120 1.00 0.00 C ATOM 771 C GLY A 52 -12.649 10.824 6.731 1.00 0.00 C ATOM 772 O GLY A 52 -13.643 11.127 7.391 1.00 0.00 O ATOM 0 H GLY A 52 -10.288 9.493 7.063 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.235 11.471 8.201 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -11.119 12.319 6.672 1.00 0.00 H new ATOM 776 N ARG A 53 -12.704 10.046 5.655 1.00 0.00 N ATOM 777 CA ARG A 53 -13.965 9.492 5.177 1.00 0.00 C ATOM 778 C ARG A 53 -14.303 8.198 5.911 1.00 0.00 C ATOM 779 O ARG A 53 -13.413 7.449 6.311 1.00 0.00 O ATOM 780 CB ARG A 53 -13.894 9.233 3.671 1.00 0.00 C ATOM 781 CG ARG A 53 -13.522 10.462 2.858 1.00 0.00 C ATOM 782 CD ARG A 53 -13.791 10.253 1.376 1.00 0.00 C ATOM 783 NE ARG A 53 -14.107 11.506 0.695 1.00 0.00 N ATOM 784 CZ ARG A 53 -13.232 12.491 0.526 1.00 0.00 C ATOM 785 NH1 ARG A 53 -11.995 12.370 0.987 1.00 0.00 N ATOM 786 NH2 ARG A 53 -13.595 13.601 -0.104 1.00 0.00 N ATOM 0 H ARG A 53 -11.890 9.785 5.098 1.00 0.00 H new ATOM 0 HA ARG A 53 -14.752 10.219 5.377 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.163 8.447 3.480 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -14.860 8.860 3.329 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -14.091 11.321 3.214 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.467 10.693 3.008 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -12.917 9.797 0.910 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -14.619 9.555 1.253 1.00 0.00 H new ATOM 0 HE ARG A 53 -15.051 11.631 0.329 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -11.713 11.519 1.473 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -11.325 13.128 0.856 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -14.546 13.698 -0.459 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -12.923 14.357 -0.233 1.00 0.00 H new ATOM 800 N ALA A 54 -15.596 7.943 6.085 1.00 0.00 N ATOM 801 CA ALA A 54 -16.052 6.739 6.769 1.00 0.00 C ATOM 802 C ALA A 54 -16.242 5.588 5.788 1.00 0.00 C ATOM 803 O ALA A 54 -15.834 4.457 6.055 1.00 0.00 O ATOM 804 CB ALA A 54 -17.347 7.016 7.518 1.00 0.00 C ATOM 0 H ALA A 54 -16.346 8.554 5.762 1.00 0.00 H new ATOM 0 HA ALA A 54 -15.285 6.447 7.486 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -17.676 6.108 8.024 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -17.180 7.802 8.255 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -18.114 7.336 6.813 1.00 0.00 H new ATOM 810 N ASP A 55 -16.863 5.882 4.651 1.00 0.00 N ATOM 811 CA ASP A 55 -17.107 4.871 3.628 1.00 0.00 C ATOM 812 C ASP A 55 -15.904 3.944 3.484 1.00 0.00 C ATOM 813 O ASP A 55 -16.039 2.722 3.549 1.00 0.00 O ATOM 814 CB ASP A 55 -17.417 5.537 2.287 1.00 0.00 C ATOM 815 CG ASP A 55 -16.699 6.861 2.117 1.00 0.00 C ATOM 816 OD1 ASP A 55 -15.518 6.951 2.514 1.00 0.00 O ATOM 817 OD2 ASP A 55 -17.317 7.808 1.588 1.00 0.00 O ATOM 0 H ASP A 55 -17.207 6.813 4.414 1.00 0.00 H new ATOM 0 HA ASP A 55 -17.967 4.276 3.936 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -17.131 4.866 1.477 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -18.492 5.697 2.204 1.00 0.00 H new ATOM 822 N VAL A 56 -14.729 4.532 3.287 1.00 0.00 N ATOM 823 CA VAL A 56 -13.503 3.759 3.134 1.00 0.00 C ATOM 824 C VAL A 56 -13.360 2.728 4.247 1.00 0.00 C ATOM 825 O VAL A 56 -13.017 1.572 3.997 1.00 0.00 O ATOM 826 CB VAL A 56 -12.261 4.670 3.131 1.00 0.00 C ATOM 827 CG1 VAL A 56 -12.267 5.585 4.346 1.00 0.00 C ATOM 828 CG2 VAL A 56 -10.989 3.837 3.087 1.00 0.00 C ATOM 0 H VAL A 56 -14.600 5.542 3.230 1.00 0.00 H new ATOM 0 HA VAL A 56 -13.571 3.246 2.174 1.00 0.00 H new ATOM 0 HB VAL A 56 -12.291 5.293 2.237 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -11.382 6.221 4.327 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -13.162 6.207 4.328 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -12.262 4.983 5.255 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -10.122 4.497 3.085 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -10.949 3.187 3.961 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -10.984 3.229 2.183 1.00 0.00 H new ATOM 838 N ASP A 57 -13.626 3.153 5.477 1.00 0.00 N ATOM 839 CA ASP A 57 -13.529 2.266 6.631 1.00 0.00 C ATOM 840 C ASP A 57 -14.652 1.233 6.618 1.00 0.00 C ATOM 841 O ASP A 57 -14.401 0.028 6.621 1.00 0.00 O ATOM 842 CB ASP A 57 -13.578 3.075 7.928 1.00 0.00 C ATOM 843 CG ASP A 57 -12.211 3.575 8.351 1.00 0.00 C ATOM 844 OD1 ASP A 57 -11.215 2.865 8.098 1.00 0.00 O ATOM 845 OD2 ASP A 57 -12.137 4.677 8.933 1.00 0.00 O ATOM 0 H ASP A 57 -13.911 4.107 5.701 1.00 0.00 H new ATOM 0 HA ASP A 57 -12.576 1.740 6.576 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -14.248 3.925 7.797 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -13.997 2.457 8.722 1.00 0.00 H new ATOM 850 N LYS A 58 -15.891 1.713 6.605 1.00 0.00 N ATOM 851 CA LYS A 58 -17.053 0.833 6.591 1.00 0.00 C ATOM 852 C LYS A 58 -16.859 -0.308 5.598 1.00 0.00 C ATOM 853 O LYS A 58 -17.040 -1.478 5.939 1.00 0.00 O ATOM 854 CB LYS A 58 -18.314 1.624 6.236 1.00 0.00 C ATOM 855 CG LYS A 58 -19.602 0.854 6.470 1.00 0.00 C ATOM 856 CD LYS A 58 -20.821 1.682 6.102 1.00 0.00 C ATOM 857 CE LYS A 58 -22.096 1.082 6.676 1.00 0.00 C ATOM 858 NZ LYS A 58 -22.366 1.571 8.057 1.00 0.00 N ATOM 0 H LYS A 58 -16.116 2.708 6.604 1.00 0.00 H new ATOM 0 HA LYS A 58 -17.168 0.408 7.588 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -18.336 2.540 6.826 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -18.263 1.921 5.188 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -19.592 -0.062 5.880 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -19.665 0.558 7.517 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -20.697 2.699 6.473 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -20.904 1.747 5.017 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -22.938 1.333 6.031 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -22.014 -0.005 6.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -23.243 1.139 8.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -21.574 1.310 8.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -22.470 2.606 8.045 1.00 0.00 H new ATOM 872 N ILE A 59 -16.490 0.039 4.370 1.00 0.00 N ATOM 873 CA ILE A 59 -16.270 -0.958 3.329 1.00 0.00 C ATOM 874 C ILE A 59 -15.311 -2.045 3.803 1.00 0.00 C ATOM 875 O ILE A 59 -15.624 -3.234 3.735 1.00 0.00 O ATOM 876 CB ILE A 59 -15.707 -0.317 2.046 1.00 0.00 C ATOM 877 CG1 ILE A 59 -16.702 0.697 1.478 1.00 0.00 C ATOM 878 CG2 ILE A 59 -15.388 -1.389 1.015 1.00 0.00 C ATOM 879 CD1 ILE A 59 -16.083 1.666 0.495 1.00 0.00 C ATOM 0 H ILE A 59 -16.337 1.002 4.071 1.00 0.00 H new ATOM 0 HA ILE A 59 -17.240 -1.403 3.108 1.00 0.00 H new ATOM 0 HB ILE A 59 -14.784 0.207 2.294 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -17.513 0.161 0.985 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -17.145 1.259 2.300 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -14.991 -0.921 0.114 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -14.647 -2.077 1.423 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -16.297 -1.938 0.768 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -16.846 2.355 0.134 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -15.291 2.229 0.989 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -15.665 1.113 -0.347 1.00 0.00 H new ATOM 891 N ILE A 60 -14.144 -1.629 4.283 1.00 0.00 N ATOM 892 CA ILE A 60 -13.142 -2.568 4.771 1.00 0.00 C ATOM 893 C ILE A 60 -13.698 -3.429 5.900 1.00 0.00 C ATOM 894 O ILE A 60 -13.527 -4.648 5.905 1.00 0.00 O ATOM 895 CB ILE A 60 -11.882 -1.836 5.272 1.00 0.00 C ATOM 896 CG1 ILE A 60 -11.161 -1.159 4.104 1.00 0.00 C ATOM 897 CG2 ILE A 60 -10.953 -2.808 5.984 1.00 0.00 C ATOM 898 CD1 ILE A 60 -10.313 0.022 4.521 1.00 0.00 C ATOM 0 H ILE A 60 -13.869 -0.649 4.344 1.00 0.00 H new ATOM 0 HA ILE A 60 -12.872 -3.207 3.930 1.00 0.00 H new ATOM 0 HB ILE A 60 -12.184 -1.067 5.983 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -10.528 -1.892 3.604 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -11.900 -0.826 3.375 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -10.068 -2.276 6.332 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -11.471 -3.248 6.836 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -10.654 -3.597 5.294 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -9.832 0.453 3.643 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -10.944 0.774 4.994 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -9.551 -0.308 5.227 1.00 0.00 H new ATOM 910 N GLN A 61 -14.366 -2.787 6.853 1.00 0.00 N ATOM 911 CA GLN A 61 -14.949 -3.495 7.986 1.00 0.00 C ATOM 912 C GLN A 61 -15.740 -4.712 7.519 1.00 0.00 C ATOM 913 O GLN A 61 -15.380 -5.850 7.819 1.00 0.00 O ATOM 914 CB GLN A 61 -15.856 -2.560 8.787 1.00 0.00 C ATOM 915 CG GLN A 61 -15.104 -1.452 9.507 1.00 0.00 C ATOM 916 CD GLN A 61 -15.805 -0.996 10.771 1.00 0.00 C ATOM 917 OE1 GLN A 61 -15.247 -1.071 11.866 1.00 0.00 O ATOM 918 NE2 GLN A 61 -17.036 -0.520 10.627 1.00 0.00 N ATOM 0 H GLN A 61 -14.517 -1.778 6.863 1.00 0.00 H new ATOM 0 HA GLN A 61 -14.135 -3.837 8.626 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -16.588 -2.113 8.114 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -16.412 -3.146 9.519 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -14.102 -1.802 9.758 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -14.986 -0.602 8.835 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -17.461 -0.476 9.701 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -17.557 -0.199 11.443 1.00 0.00 H new ATOM 927 N GLU A 62 -16.819 -4.465 6.783 1.00 0.00 N ATOM 928 CA GLU A 62 -17.661 -5.542 6.276 1.00 0.00 C ATOM 929 C GLU A 62 -17.461 -5.728 4.775 1.00 0.00 C ATOM 930 O GLU A 62 -18.180 -5.161 3.952 1.00 0.00 O ATOM 931 CB GLU A 62 -19.134 -5.251 6.573 1.00 0.00 C ATOM 932 CG GLU A 62 -20.092 -6.228 5.915 1.00 0.00 C ATOM 933 CD GLU A 62 -21.484 -6.175 6.515 1.00 0.00 C ATOM 934 OE1 GLU A 62 -22.050 -5.065 6.600 1.00 0.00 O ATOM 935 OE2 GLU A 62 -22.006 -7.242 6.899 1.00 0.00 O ATOM 0 H GLU A 62 -17.131 -3.529 6.525 1.00 0.00 H new ATOM 0 HA GLU A 62 -17.371 -6.463 6.781 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -19.290 -5.273 7.652 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -19.371 -4.241 6.238 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -20.152 -6.010 4.849 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -19.697 -7.239 6.012 1.00 0.00 H new ATOM 942 N PRO A 63 -16.460 -6.541 4.408 1.00 0.00 N ATOM 943 CA PRO A 63 -16.141 -6.822 3.005 1.00 0.00 C ATOM 944 C PRO A 63 -17.210 -7.671 2.326 1.00 0.00 C ATOM 945 O PRO A 63 -17.857 -8.512 2.950 1.00 0.00 O ATOM 946 CB PRO A 63 -14.820 -7.591 3.089 1.00 0.00 C ATOM 947 CG PRO A 63 -14.829 -8.213 4.442 1.00 0.00 C ATOM 948 CD PRO A 63 -15.562 -7.251 5.336 1.00 0.00 C ATOM 0 HA PRO A 63 -16.082 -5.911 2.410 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -14.751 -8.347 2.306 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -13.966 -6.925 2.965 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -15.326 -9.183 4.422 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -13.814 -8.382 4.800 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -16.119 -7.771 6.115 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -14.878 -6.566 5.836 1.00 0.00 H new ATOM 956 N PRO A 64 -17.401 -7.448 1.018 1.00 0.00 N ATOM 957 CA PRO A 64 -18.391 -8.183 0.225 1.00 0.00 C ATOM 958 C PRO A 64 -18.000 -9.643 0.019 1.00 0.00 C ATOM 959 O PRO A 64 -18.859 -10.522 -0.053 1.00 0.00 O ATOM 960 CB PRO A 64 -18.401 -7.438 -1.111 1.00 0.00 C ATOM 961 CG PRO A 64 -17.056 -6.803 -1.201 1.00 0.00 C ATOM 962 CD PRO A 64 -16.666 -6.460 0.210 1.00 0.00 C ATOM 0 HA PRO A 64 -19.363 -8.216 0.716 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -18.573 -8.120 -1.943 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -19.194 -6.691 -1.142 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -16.333 -7.483 -1.652 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -17.087 -5.910 -1.826 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -15.589 -6.540 0.360 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -16.949 -5.440 0.468 1.00 0.00 H new ATOM 970 N HIS A 65 -16.698 -9.894 -0.074 1.00 0.00 N ATOM 971 CA HIS A 65 -16.193 -11.248 -0.271 1.00 0.00 C ATOM 972 C HIS A 65 -16.577 -12.147 0.900 1.00 0.00 C ATOM 973 O HIS A 65 -16.383 -13.362 0.854 1.00 0.00 O ATOM 974 CB HIS A 65 -14.673 -11.229 -0.437 1.00 0.00 C ATOM 975 CG HIS A 65 -13.929 -11.219 0.863 1.00 0.00 C ATOM 976 ND1 HIS A 65 -13.451 -10.066 1.448 1.00 0.00 N ATOM 977 CD2 HIS A 65 -13.582 -12.231 1.692 1.00 0.00 C ATOM 978 CE1 HIS A 65 -12.841 -10.369 2.580 1.00 0.00 C ATOM 979 NE2 HIS A 65 -12.908 -11.677 2.752 1.00 0.00 N ATOM 0 H HIS A 65 -15.974 -9.178 -0.016 1.00 0.00 H new ATOM 0 HA HIS A 65 -16.645 -11.649 -1.178 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -14.368 -12.102 -1.014 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -14.390 -10.349 -1.015 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -13.796 -13.280 1.547 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -12.368 -9.667 3.251 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -12.522 -12.192 3.543 1.00 0.00 H new