USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 366 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 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0.021) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 SER OG : rot -49:sc= 0.345 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.0455 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.229 K(o=-0.23,f=-1.9!) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= -0.739 USER MOD Single : A 48 CYS SG : rot 180:sc= 0.021 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.62 K(o=-0.62,f=-3.9!) USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=-0.025) USER MOD Single : A 59 TYR OH : rot 135:sc= 0.285 USER MOD Single : A 60 MET CE :methyl -120:sc= -4.26! (180deg=-5.34!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 ASN : amide:sc= -0.0768 X(o=-0.077,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 150 N PHE A 11 11.973 -4.797 -1.741 1.00 0.00 N ATOM 151 CA PHE A 11 10.627 -4.805 -2.371 1.00 0.00 C ATOM 152 C PHE A 11 9.946 -6.153 -2.131 1.00 0.00 C ATOM 153 O PHE A 11 10.583 -7.187 -2.105 1.00 0.00 O ATOM 154 CB PHE A 11 10.868 -4.576 -3.866 1.00 0.00 C ATOM 155 CG PHE A 11 10.283 -3.243 -4.269 1.00 0.00 C ATOM 156 CD1 PHE A 11 8.997 -2.885 -3.844 1.00 0.00 C ATOM 157 CD2 PHE A 11 11.025 -2.366 -5.066 1.00 0.00 C ATOM 158 CE1 PHE A 11 8.455 -1.652 -4.215 1.00 0.00 C ATOM 159 CE2 PHE A 11 10.483 -1.131 -5.438 1.00 0.00 C ATOM 160 CZ PHE A 11 9.198 -0.774 -5.014 1.00 0.00 C ATOM 0 HA PHE A 11 9.975 -4.038 -1.954 1.00 0.00 H new ATOM 0 HB2 PHE A 11 11.936 -4.597 -4.081 1.00 0.00 H new ATOM 0 HB3 PHE A 11 10.410 -5.377 -4.446 1.00 0.00 H new ATOM 0 HD1 PHE A 11 8.424 -3.563 -3.229 1.00 0.00 H new ATOM 0 HD2 PHE A 11 12.016 -2.642 -5.394 1.00 0.00 H new ATOM 0 HE1 PHE A 11 7.464 -1.376 -3.886 1.00 0.00 H new ATOM 0 HE2 PHE A 11 11.056 -0.453 -6.053 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.779 0.179 -5.303 1.00 0.00 H new ATOM 170 N VAL A 12 8.654 -6.146 -1.948 1.00 0.00 N ATOM 171 CA VAL A 12 7.923 -7.423 -1.702 1.00 0.00 C ATOM 172 C VAL A 12 8.319 -8.483 -2.734 1.00 0.00 C ATOM 173 O VAL A 12 8.459 -8.199 -3.906 1.00 0.00 O ATOM 174 CB VAL A 12 6.439 -7.076 -1.852 1.00 0.00 C ATOM 175 CG1 VAL A 12 5.990 -6.210 -0.676 1.00 0.00 C ATOM 176 CG2 VAL A 12 6.214 -6.314 -3.165 1.00 0.00 C ATOM 0 H VAL A 12 8.071 -5.309 -1.958 1.00 0.00 H new ATOM 0 HA VAL A 12 8.154 -7.833 -0.719 1.00 0.00 H new ATOM 0 HB VAL A 12 5.857 -7.997 -1.865 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.934 -5.965 -0.787 1.00 0.00 H new ATOM 0 HG12 VAL A 12 6.141 -6.755 0.256 1.00 0.00 H new ATOM 0 HG13 VAL A 12 6.575 -5.291 -0.657 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.157 -6.069 -3.267 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.800 -5.395 -3.157 1.00 0.00 H new ATOM 0 HG23 VAL A 12 6.525 -6.936 -4.004 1.00 0.00 H new ATOM 186 N SER A 13 8.485 -9.703 -2.307 1.00 0.00 N ATOM 187 CA SER A 13 8.854 -10.777 -3.268 1.00 0.00 C ATOM 188 C SER A 13 7.769 -10.899 -4.342 1.00 0.00 C ATOM 189 O SER A 13 8.012 -11.365 -5.435 1.00 0.00 O ATOM 190 CB SER A 13 8.930 -12.051 -2.428 1.00 0.00 C ATOM 191 OG SER A 13 10.293 -12.361 -2.169 1.00 0.00 O ATOM 0 H SER A 13 8.381 -10.002 -1.337 1.00 0.00 H new ATOM 0 HA SER A 13 9.795 -10.578 -3.781 1.00 0.00 H new ATOM 0 HB2 SER A 13 8.391 -11.915 -1.490 1.00 0.00 H new ATOM 0 HB3 SER A 13 8.451 -12.877 -2.954 1.00 0.00 H new ATOM 0 HG SER A 13 10.346 -13.177 -1.629 1.00 0.00 H new ATOM 197 N LYS A 14 6.574 -10.469 -4.033 1.00 0.00 N ATOM 198 CA LYS A 14 5.470 -10.546 -5.030 1.00 0.00 C ATOM 199 C LYS A 14 4.320 -9.628 -4.613 1.00 0.00 C ATOM 200 O LYS A 14 4.499 -8.711 -3.836 1.00 0.00 O ATOM 201 CB LYS A 14 5.022 -12.009 -5.021 1.00 0.00 C ATOM 202 CG LYS A 14 4.518 -12.381 -3.626 1.00 0.00 C ATOM 203 CD LYS A 14 4.173 -13.872 -3.588 1.00 0.00 C ATOM 204 CE LYS A 14 5.412 -14.673 -3.186 1.00 0.00 C ATOM 205 NZ LYS A 14 5.675 -15.578 -4.340 1.00 0.00 N ATOM 0 H LYS A 14 6.316 -10.067 -3.131 1.00 0.00 H new ATOM 0 HA LYS A 14 5.788 -10.227 -6.023 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.233 -12.163 -5.757 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.852 -12.656 -5.304 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.280 -12.154 -2.880 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.639 -11.787 -3.375 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.365 -14.051 -2.878 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.817 -14.199 -4.565 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.262 -14.017 -2.997 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.236 -15.240 -2.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.512 -16.162 -4.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.851 -16.195 -4.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.845 -15.010 -5.195 1.00 0.00 H new ATOM 219 N ARG A 15 3.142 -9.861 -5.122 1.00 0.00 N ATOM 220 CA ARG A 15 1.990 -8.991 -4.746 1.00 0.00 C ATOM 221 C ARG A 15 1.388 -9.463 -3.420 1.00 0.00 C ATOM 222 O ARG A 15 2.059 -10.063 -2.603 1.00 0.00 O ATOM 223 CB ARG A 15 0.988 -9.143 -5.890 1.00 0.00 C ATOM 224 CG ARG A 15 0.587 -10.611 -6.031 1.00 0.00 C ATOM 225 CD ARG A 15 1.018 -11.123 -7.406 1.00 0.00 C ATOM 226 NE ARG A 15 -0.229 -11.661 -8.020 1.00 0.00 N ATOM 227 CZ ARG A 15 -0.583 -11.284 -9.219 1.00 0.00 C ATOM 228 NH1 ARG A 15 -1.206 -10.150 -9.391 1.00 0.00 N ATOM 229 NH2 ARG A 15 -0.316 -12.043 -10.248 1.00 0.00 N ATOM 0 H ARG A 15 2.927 -10.611 -5.778 1.00 0.00 H new ATOM 0 HA ARG A 15 2.281 -7.950 -4.605 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.106 -8.532 -5.698 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.427 -8.785 -6.821 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.055 -11.205 -5.246 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.491 -10.718 -5.912 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.443 -10.322 -8.011 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.781 -11.896 -7.319 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.806 -12.324 -7.503 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.417 -9.557 -8.588 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -1.482 -9.857 -10.328 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.169 -12.930 -10.115 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.593 -11.748 -11.185 1.00 0.00 H new ATOM 243 N ILE A 16 0.133 -9.192 -3.191 1.00 0.00 N ATOM 244 CA ILE A 16 -0.501 -9.620 -1.904 1.00 0.00 C ATOM 245 C ILE A 16 -1.975 -9.965 -2.151 1.00 0.00 C ATOM 246 O ILE A 16 -2.525 -9.594 -3.166 1.00 0.00 O ATOM 247 CB ILE A 16 -0.409 -8.414 -0.936 1.00 0.00 C ATOM 248 CG1 ILE A 16 0.731 -7.453 -1.340 1.00 0.00 C ATOM 249 CG2 ILE A 16 -0.161 -8.934 0.483 1.00 0.00 C ATOM 250 CD1 ILE A 16 0.925 -6.371 -0.268 1.00 0.00 C ATOM 0 H ILE A 16 -0.482 -8.695 -3.835 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.002 -10.496 -1.491 1.00 0.00 H new ATOM 0 HB ILE A 16 -1.347 -7.861 -0.981 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.657 -8.013 -1.473 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.500 -6.987 -2.298 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.095 -8.092 1.172 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.984 -9.584 0.781 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.772 -9.497 0.506 1.00 0.00 H new ATOM 0 HD11 ILE A 16 1.732 -5.702 -0.568 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.003 -5.800 -0.156 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.178 -6.841 0.682 1.00 0.00 H new ATOM 262 N PRO A 17 -2.578 -10.653 -1.213 1.00 0.00 N ATOM 263 CA PRO A 17 -3.998 -11.011 -1.334 1.00 0.00 C ATOM 264 C PRO A 17 -4.853 -9.911 -0.693 1.00 0.00 C ATOM 265 O PRO A 17 -4.771 -9.665 0.493 1.00 0.00 O ATOM 266 CB PRO A 17 -4.096 -12.314 -0.553 1.00 0.00 C ATOM 267 CG PRO A 17 -2.955 -12.291 0.422 1.00 0.00 C ATOM 268 CD PRO A 17 -2.014 -11.172 0.031 1.00 0.00 C ATOM 0 HA PRO A 17 -4.347 -11.117 -2.361 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.052 -12.389 -0.035 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -4.025 -13.175 -1.218 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.326 -12.138 1.436 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.431 -13.247 0.415 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.969 -10.401 0.801 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.997 -11.538 -0.114 1.00 0.00 H new ATOM 276 N GLU A 18 -5.656 -9.233 -1.470 1.00 0.00 N ATOM 277 CA GLU A 18 -6.496 -8.135 -0.902 1.00 0.00 C ATOM 278 C GLU A 18 -7.222 -8.595 0.369 1.00 0.00 C ATOM 279 O GLU A 18 -7.583 -7.795 1.209 1.00 0.00 O ATOM 280 CB GLU A 18 -7.500 -7.786 -2.001 1.00 0.00 C ATOM 281 CG GLU A 18 -8.302 -9.030 -2.387 1.00 0.00 C ATOM 282 CD GLU A 18 -9.795 -8.751 -2.198 1.00 0.00 C ATOM 283 OE1 GLU A 18 -10.412 -8.278 -3.139 1.00 0.00 O ATOM 284 OE2 GLU A 18 -10.294 -9.012 -1.117 1.00 0.00 O ATOM 0 H GLU A 18 -5.767 -9.391 -2.472 1.00 0.00 H new ATOM 0 HA GLU A 18 -5.891 -7.276 -0.614 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -8.173 -7.002 -1.655 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -6.976 -7.395 -2.873 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -8.100 -9.300 -3.424 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -7.998 -9.877 -1.772 1.00 0.00 H new ATOM 291 N ASN A 19 -7.435 -9.873 0.522 1.00 0.00 N ATOM 292 CA ASN A 19 -8.134 -10.368 1.743 1.00 0.00 C ATOM 293 C ASN A 19 -7.253 -10.155 2.978 1.00 0.00 C ATOM 294 O ASN A 19 -7.734 -10.089 4.092 1.00 0.00 O ATOM 295 CB ASN A 19 -8.360 -11.861 1.498 1.00 0.00 C ATOM 296 CG ASN A 19 -9.843 -12.119 1.227 1.00 0.00 C ATOM 297 OD1 ASN A 19 -10.366 -11.709 0.211 1.00 0.00 O ATOM 298 ND2 ASN A 19 -10.546 -12.785 2.101 1.00 0.00 N ATOM 0 H ASN A 19 -7.157 -10.595 -0.143 1.00 0.00 H new ATOM 0 HA ASN A 19 -9.070 -9.840 1.923 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.762 -12.195 0.650 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.033 -12.435 2.365 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.536 -12.962 1.931 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -10.106 -13.129 2.954 1.00 0.00 H new ATOM 305 N ARG A 20 -5.964 -10.053 2.789 1.00 0.00 N ATOM 306 CA ARG A 20 -5.051 -9.850 3.949 1.00 0.00 C ATOM 307 C ARG A 20 -4.630 -8.382 4.046 1.00 0.00 C ATOM 308 O ARG A 20 -4.442 -7.848 5.121 1.00 0.00 O ATOM 309 CB ARG A 20 -3.840 -10.729 3.645 1.00 0.00 C ATOM 310 CG ARG A 20 -4.231 -12.201 3.765 1.00 0.00 C ATOM 311 CD ARG A 20 -2.997 -13.033 4.121 1.00 0.00 C ATOM 312 NE ARG A 20 -3.401 -13.831 5.311 1.00 0.00 N ATOM 313 CZ ARG A 20 -4.233 -14.826 5.176 1.00 0.00 C ATOM 314 NH1 ARG A 20 -3.794 -15.999 4.807 1.00 0.00 N ATOM 315 NH2 ARG A 20 -5.505 -14.648 5.409 1.00 0.00 N ATOM 0 H ARG A 20 -5.505 -10.102 1.880 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.523 -10.107 4.897 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.470 -10.521 2.641 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.029 -10.500 4.337 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -4.997 -12.323 4.531 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -4.660 -12.551 2.826 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.704 -13.679 3.293 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.142 -12.395 4.345 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.027 -13.600 6.231 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.800 -16.137 4.624 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -4.445 -16.777 4.701 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -5.847 -13.731 5.696 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -6.156 -15.426 5.304 1.00 0.00 H new ATOM 329 N VAL A 21 -4.481 -7.730 2.930 1.00 0.00 N ATOM 330 CA VAL A 21 -4.066 -6.296 2.950 1.00 0.00 C ATOM 331 C VAL A 21 -5.197 -5.426 3.504 1.00 0.00 C ATOM 332 O VAL A 21 -6.361 -5.753 3.381 1.00 0.00 O ATOM 333 CB VAL A 21 -3.794 -5.935 1.492 1.00 0.00 C ATOM 334 CG1 VAL A 21 -3.223 -4.517 1.420 1.00 0.00 C ATOM 335 CG2 VAL A 21 -2.788 -6.921 0.894 1.00 0.00 C ATOM 0 H VAL A 21 -4.628 -8.126 2.001 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.193 -6.134 3.582 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.725 -5.985 0.927 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.028 -4.256 0.380 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.941 -3.814 1.842 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.293 -4.470 1.987 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.597 -6.659 -0.147 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.856 -6.876 1.457 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.194 -7.931 0.946 1.00 0.00 H new ATOM 345 N VAL A 22 -4.868 -4.316 4.108 1.00 0.00 N ATOM 346 CA VAL A 22 -5.925 -3.434 4.660 1.00 0.00 C ATOM 347 C VAL A 22 -5.764 -2.011 4.136 1.00 0.00 C ATOM 348 O VAL A 22 -6.730 -1.330 3.854 1.00 0.00 O ATOM 349 CB VAL A 22 -5.725 -3.455 6.174 1.00 0.00 C ATOM 350 CG1 VAL A 22 -6.119 -4.819 6.718 1.00 0.00 C ATOM 351 CG2 VAL A 22 -4.263 -3.172 6.533 1.00 0.00 C ATOM 0 H VAL A 22 -3.912 -3.986 4.241 1.00 0.00 H new ATOM 0 HA VAL A 22 -6.919 -3.774 4.371 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.351 -2.680 6.617 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.977 -4.835 7.799 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.166 -5.014 6.487 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.497 -5.587 6.259 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.144 -3.192 7.616 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.624 -3.932 6.084 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -3.979 -2.190 6.155 1.00 0.00 H new ATOM 361 N SER A 23 -4.553 -1.548 4.021 1.00 0.00 N ATOM 362 CA SER A 23 -4.341 -0.161 3.533 1.00 0.00 C ATOM 363 C SER A 23 -2.852 0.097 3.320 1.00 0.00 C ATOM 364 O SER A 23 -2.014 -0.402 4.043 1.00 0.00 O ATOM 365 CB SER A 23 -4.885 0.718 4.650 1.00 0.00 C ATOM 366 OG SER A 23 -4.607 2.082 4.357 1.00 0.00 O ATOM 0 H SER A 23 -3.704 -2.068 4.243 1.00 0.00 H new ATOM 0 HA SER A 23 -4.832 0.032 2.579 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.960 0.569 4.754 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.431 0.439 5.601 1.00 0.00 H new ATOM 0 HG SER A 23 -4.958 2.649 5.075 1.00 0.00 H new ATOM 372 N TYR A 24 -2.513 0.855 2.317 1.00 0.00 N ATOM 373 CA TYR A 24 -1.080 1.119 2.041 1.00 0.00 C ATOM 374 C TYR A 24 -0.552 2.359 2.766 1.00 0.00 C ATOM 375 O TYR A 24 -1.209 2.956 3.594 1.00 0.00 O ATOM 376 CB TYR A 24 -1.009 1.297 0.524 1.00 0.00 C ATOM 377 CG TYR A 24 -1.572 2.642 0.066 1.00 0.00 C ATOM 378 CD1 TYR A 24 -2.434 3.401 0.883 1.00 0.00 C ATOM 379 CD2 TYR A 24 -1.228 3.126 -1.204 1.00 0.00 C ATOM 380 CE1 TYR A 24 -2.937 4.627 0.428 1.00 0.00 C ATOM 381 CE2 TYR A 24 -1.733 4.352 -1.654 1.00 0.00 C ATOM 382 CZ TYR A 24 -2.585 5.101 -0.838 1.00 0.00 C ATOM 383 OH TYR A 24 -3.083 6.309 -1.285 1.00 0.00 O ATOM 0 H TYR A 24 -3.169 1.303 1.677 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.454 0.303 2.403 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.028 1.211 0.199 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.562 0.492 0.041 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.707 3.037 1.862 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -0.570 2.550 -1.838 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.597 5.206 1.057 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.464 4.719 -2.633 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.739 6.492 -2.184 1.00 0.00 H new ATOM 393 N GLN A 25 0.648 2.735 2.430 1.00 0.00 N ATOM 394 CA GLN A 25 1.290 3.922 3.042 1.00 0.00 C ATOM 395 C GLN A 25 2.315 4.471 2.050 1.00 0.00 C ATOM 396 O GLN A 25 3.471 4.097 2.067 1.00 0.00 O ATOM 397 CB GLN A 25 1.978 3.393 4.303 1.00 0.00 C ATOM 398 CG GLN A 25 1.379 4.073 5.533 1.00 0.00 C ATOM 399 CD GLN A 25 2.378 4.003 6.692 1.00 0.00 C ATOM 400 OE1 GLN A 25 2.658 5.001 7.328 1.00 0.00 O ATOM 401 NE2 GLN A 25 2.926 2.859 6.996 1.00 0.00 N ATOM 0 H GLN A 25 1.223 2.254 1.738 1.00 0.00 H new ATOM 0 HA GLN A 25 0.591 4.723 3.284 1.00 0.00 H new ATOM 0 HB2 GLN A 25 1.851 2.313 4.373 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.050 3.586 4.253 1.00 0.00 H new ATOM 0 HG2 GLN A 25 1.140 5.112 5.307 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.446 3.585 5.813 1.00 0.00 H new ATOM 0 HE21 GLN A 25 2.690 2.023 6.462 1.00 0.00 H new ATOM 0 HE22 GLN A 25 3.590 2.801 7.768 1.00 0.00 H new ATOM 410 N LEU A 26 1.894 5.325 1.162 1.00 0.00 N ATOM 411 CA LEU A 26 2.837 5.867 0.144 1.00 0.00 C ATOM 412 C LEU A 26 4.024 6.563 0.809 1.00 0.00 C ATOM 413 O LEU A 26 3.906 7.155 1.864 1.00 0.00 O ATOM 414 CB LEU A 26 2.017 6.864 -0.676 1.00 0.00 C ATOM 415 CG LEU A 26 1.419 6.154 -1.892 1.00 0.00 C ATOM 416 CD1 LEU A 26 0.594 7.149 -2.710 1.00 0.00 C ATOM 417 CD2 LEU A 26 2.548 5.593 -2.763 1.00 0.00 C ATOM 0 H LEU A 26 0.937 5.672 1.096 1.00 0.00 H new ATOM 0 HA LEU A 26 3.255 5.075 -0.477 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.223 7.289 -0.063 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.648 7.692 -0.999 1.00 0.00 H new ATOM 0 HG LEU A 26 0.778 5.339 -1.556 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.168 6.643 -3.576 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.210 7.550 -2.092 1.00 0.00 H new ATOM 0 HD13 LEU A 26 1.235 7.964 -3.045 1.00 0.00 H new ATOM 0 HD21 LEU A 26 2.122 5.087 -3.629 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.189 6.409 -3.098 1.00 0.00 H new ATOM 0 HD23 LEU A 26 3.137 4.884 -2.182 1.00 0.00 H new ATOM 429 N SER A 27 5.170 6.490 0.192 1.00 0.00 N ATOM 430 CA SER A 27 6.376 7.139 0.768 1.00 0.00 C ATOM 431 C SER A 27 7.097 7.967 -0.301 1.00 0.00 C ATOM 432 O SER A 27 8.310 7.981 -0.374 1.00 0.00 O ATOM 433 CB SER A 27 7.258 5.981 1.233 1.00 0.00 C ATOM 434 OG SER A 27 8.346 6.494 1.990 1.00 0.00 O ATOM 0 H SER A 27 5.322 6.005 -0.692 1.00 0.00 H new ATOM 0 HA SER A 27 6.130 7.821 1.582 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.676 5.285 1.837 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.629 5.423 0.373 1.00 0.00 H new ATOM 0 HG SER A 27 8.772 7.225 1.496 1.00 0.00 H new ATOM 561 N GLY A 36 8.378 3.755 -3.742 1.00 0.00 N ATOM 562 CA GLY A 36 7.511 2.547 -3.648 1.00 0.00 C ATOM 563 C GLY A 36 6.407 2.798 -2.623 1.00 0.00 C ATOM 564 O GLY A 36 6.465 3.743 -1.859 1.00 0.00 O ATOM 0 HA2 GLY A 36 7.075 2.321 -4.621 1.00 0.00 H new ATOM 0 HA3 GLY A 36 8.105 1.681 -3.356 1.00 0.00 H new ATOM 568 N VAL A 37 5.403 1.964 -2.589 1.00 0.00 N ATOM 569 CA VAL A 37 4.313 2.176 -1.597 1.00 0.00 C ATOM 570 C VAL A 37 4.457 1.146 -0.475 1.00 0.00 C ATOM 571 O VAL A 37 5.162 0.172 -0.619 1.00 0.00 O ATOM 572 CB VAL A 37 3.007 1.945 -2.364 1.00 0.00 C ATOM 573 CG1 VAL A 37 1.842 2.483 -1.536 1.00 0.00 C ATOM 574 CG2 VAL A 37 3.042 2.674 -3.714 1.00 0.00 C ATOM 0 H VAL A 37 5.291 1.154 -3.198 1.00 0.00 H new ATOM 0 HA VAL A 37 4.340 3.170 -1.151 1.00 0.00 H new ATOM 0 HB VAL A 37 2.884 0.877 -2.542 1.00 0.00 H new ATOM 0 HG11 VAL A 37 0.908 2.323 -2.075 1.00 0.00 H new ATOM 0 HG12 VAL A 37 1.804 1.961 -0.580 1.00 0.00 H new ATOM 0 HG13 VAL A 37 1.982 3.550 -1.362 1.00 0.00 H new ATOM 0 HG21 VAL A 37 2.107 2.500 -4.246 1.00 0.00 H new ATOM 0 HG22 VAL A 37 3.170 3.743 -3.547 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.874 2.298 -4.309 1.00 0.00 H new ATOM 584 N ILE A 38 3.804 1.342 0.636 1.00 0.00 N ATOM 585 CA ILE A 38 3.927 0.343 1.736 1.00 0.00 C ATOM 586 C ILE A 38 2.549 -0.244 2.059 1.00 0.00 C ATOM 587 O ILE A 38 1.662 0.445 2.514 1.00 0.00 O ATOM 588 CB ILE A 38 4.502 1.116 2.930 1.00 0.00 C ATOM 589 CG1 ILE A 38 5.987 1.398 2.680 1.00 0.00 C ATOM 590 CG2 ILE A 38 4.367 0.273 4.202 1.00 0.00 C ATOM 591 CD1 ILE A 38 6.145 2.481 1.612 1.00 0.00 C ATOM 0 H ILE A 38 3.198 2.139 0.830 1.00 0.00 H new ATOM 0 HA ILE A 38 4.571 -0.495 1.470 1.00 0.00 H new ATOM 0 HB ILE A 38 3.957 2.052 3.050 1.00 0.00 H new ATOM 0 HG12 ILE A 38 6.465 1.717 3.606 1.00 0.00 H new ATOM 0 HG13 ILE A 38 6.489 0.485 2.360 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.776 0.824 5.049 1.00 0.00 H new ATOM 0 HG22 ILE A 38 3.315 0.056 4.385 1.00 0.00 H new ATOM 0 HG23 ILE A 38 4.914 -0.662 4.079 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.204 2.673 1.443 1.00 0.00 H new ATOM 0 HD12 ILE A 38 5.684 2.146 0.683 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.659 3.397 1.948 1.00 0.00 H new ATOM 603 N PHE A 39 2.366 -1.516 1.826 1.00 0.00 N ATOM 604 CA PHE A 39 1.045 -2.135 2.118 1.00 0.00 C ATOM 605 C PHE A 39 1.109 -2.965 3.400 1.00 0.00 C ATOM 606 O PHE A 39 1.943 -3.835 3.549 1.00 0.00 O ATOM 607 CB PHE A 39 0.746 -3.028 0.918 1.00 0.00 C ATOM 608 CG PHE A 39 0.206 -2.185 -0.208 1.00 0.00 C ATOM 609 CD1 PHE A 39 1.083 -1.477 -1.037 1.00 0.00 C ATOM 610 CD2 PHE A 39 -1.174 -2.119 -0.430 1.00 0.00 C ATOM 611 CE1 PHE A 39 0.578 -0.700 -2.085 1.00 0.00 C ATOM 612 CE2 PHE A 39 -1.676 -1.343 -1.477 1.00 0.00 C ATOM 613 CZ PHE A 39 -0.802 -0.634 -2.304 1.00 0.00 C ATOM 0 H PHE A 39 3.071 -2.149 1.448 1.00 0.00 H new ATOM 0 HA PHE A 39 0.271 -1.383 2.270 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.652 -3.544 0.599 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.022 -3.795 1.193 1.00 0.00 H new ATOM 0 HD1 PHE A 39 2.148 -1.530 -0.868 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -1.851 -2.668 0.208 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.253 -0.151 -2.725 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -2.741 -1.291 -1.647 1.00 0.00 H new ATOM 0 HZ PHE A 39 -1.192 -0.034 -3.113 1.00 0.00 H new ATOM 623 N THR A 40 0.230 -2.702 4.327 1.00 0.00 N ATOM 624 CA THR A 40 0.234 -3.476 5.595 1.00 0.00 C ATOM 625 C THR A 40 -0.826 -4.578 5.542 1.00 0.00 C ATOM 626 O THR A 40 -1.858 -4.435 4.920 1.00 0.00 O ATOM 627 CB THR A 40 -0.110 -2.458 6.688 1.00 0.00 C ATOM 628 OG1 THR A 40 0.974 -1.554 6.848 1.00 0.00 O ATOM 629 CG2 THR A 40 -0.368 -3.187 8.012 1.00 0.00 C ATOM 0 H THR A 40 -0.491 -1.983 4.259 1.00 0.00 H new ATOM 0 HA THR A 40 1.193 -3.961 5.778 1.00 0.00 H new ATOM 0 HB THR A 40 -1.006 -1.908 6.400 1.00 0.00 H new ATOM 0 HG1 THR A 40 0.755 -0.901 7.545 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.612 -2.460 8.786 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.200 -3.880 7.890 1.00 0.00 H new ATOM 0 HG23 THR A 40 0.525 -3.740 8.303 1.00 0.00 H new ATOM 637 N THR A 41 -0.576 -5.672 6.201 1.00 0.00 N ATOM 638 CA THR A 41 -1.565 -6.782 6.208 1.00 0.00 C ATOM 639 C THR A 41 -2.486 -6.651 7.425 1.00 0.00 C ATOM 640 O THR A 41 -2.271 -5.825 8.290 1.00 0.00 O ATOM 641 CB THR A 41 -0.729 -8.058 6.305 1.00 0.00 C ATOM 642 OG1 THR A 41 0.502 -7.874 5.618 1.00 0.00 O ATOM 643 CG2 THR A 41 -1.494 -9.221 5.676 1.00 0.00 C ATOM 0 H THR A 41 0.274 -5.846 6.737 1.00 0.00 H new ATOM 0 HA THR A 41 -2.200 -6.779 5.322 1.00 0.00 H new ATOM 0 HB THR A 41 -0.530 -8.280 7.353 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.038 -8.692 5.682 1.00 0.00 H new ATOM 0 HG21 THR A 41 -0.896 -10.130 5.746 1.00 0.00 H new ATOM 0 HG22 THR A 41 -2.436 -9.365 6.204 1.00 0.00 H new ATOM 0 HG23 THR A 41 -1.696 -8.999 4.628 1.00 0.00 H new ATOM 651 N LYS A 42 -3.509 -7.457 7.501 1.00 0.00 N ATOM 652 CA LYS A 42 -4.436 -7.375 8.666 1.00 0.00 C ATOM 653 C LYS A 42 -3.761 -7.939 9.920 1.00 0.00 C ATOM 654 O LYS A 42 -4.166 -7.666 11.032 1.00 0.00 O ATOM 655 CB LYS A 42 -5.642 -8.232 8.279 1.00 0.00 C ATOM 656 CG LYS A 42 -6.933 -7.436 8.505 1.00 0.00 C ATOM 657 CD LYS A 42 -7.771 -8.112 9.594 1.00 0.00 C ATOM 658 CE LYS A 42 -8.158 -7.081 10.658 1.00 0.00 C ATOM 659 NZ LYS A 42 -9.509 -7.501 11.128 1.00 0.00 N ATOM 0 H LYS A 42 -3.743 -8.168 6.808 1.00 0.00 H new ATOM 0 HA LYS A 42 -4.722 -6.348 8.891 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -5.567 -8.533 7.234 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.657 -9.146 8.873 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -6.695 -6.413 8.798 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.503 -7.377 7.578 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -8.667 -8.552 9.157 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.206 -8.925 10.050 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -7.440 -7.071 11.478 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -8.180 -6.074 10.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -9.842 -6.842 11.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -10.173 -7.494 10.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -9.456 -8.461 11.525 1.00 0.00 H new ATOM 673 N LYS A 43 -2.730 -8.725 9.751 1.00 0.00 N ATOM 674 CA LYS A 43 -2.030 -9.302 10.937 1.00 0.00 C ATOM 675 C LYS A 43 -1.073 -8.275 11.554 1.00 0.00 C ATOM 676 O LYS A 43 -0.437 -8.536 12.558 1.00 0.00 O ATOM 677 CB LYS A 43 -1.249 -10.499 10.394 1.00 0.00 C ATOM 678 CG LYS A 43 -2.226 -11.548 9.856 1.00 0.00 C ATOM 679 CD LYS A 43 -2.357 -12.687 10.869 1.00 0.00 C ATOM 680 CE LYS A 43 -3.824 -13.108 10.974 1.00 0.00 C ATOM 681 NZ LYS A 43 -3.861 -14.499 10.446 1.00 0.00 N ATOM 0 H LYS A 43 -2.343 -8.992 8.846 1.00 0.00 H new ATOM 0 HA LYS A 43 -2.730 -9.589 11.722 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -0.573 -10.176 9.602 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -0.633 -10.932 11.182 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.200 -11.094 9.674 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -1.872 -11.935 8.901 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -1.745 -13.535 10.561 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -1.989 -12.366 11.843 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.174 -13.067 12.005 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.467 -12.447 10.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -4.836 -14.859 10.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -3.529 -14.505 9.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -3.244 -15.106 11.023 1.00 0.00 H new ATOM 695 N GLY A 44 -0.961 -7.110 10.971 1.00 0.00 N ATOM 696 CA GLY A 44 -0.045 -6.080 11.536 1.00 0.00 C ATOM 697 C GLY A 44 1.299 -6.109 10.802 1.00 0.00 C ATOM 698 O GLY A 44 2.254 -5.486 11.223 1.00 0.00 O ATOM 0 H GLY A 44 -1.464 -6.829 10.129 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.496 -5.092 11.445 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.109 -6.263 12.599 1.00 0.00 H new ATOM 702 N GLN A 45 1.391 -6.822 9.709 1.00 0.00 N ATOM 703 CA GLN A 45 2.681 -6.872 8.963 1.00 0.00 C ATOM 704 C GLN A 45 2.856 -5.599 8.131 1.00 0.00 C ATOM 705 O GLN A 45 2.094 -4.659 8.247 1.00 0.00 O ATOM 706 CB GLN A 45 2.568 -8.100 8.056 1.00 0.00 C ATOM 707 CG GLN A 45 3.729 -9.057 8.337 1.00 0.00 C ATOM 708 CD GLN A 45 3.181 -10.460 8.607 1.00 0.00 C ATOM 709 OE1 GLN A 45 2.100 -10.797 8.168 1.00 0.00 O ATOM 710 NE2 GLN A 45 3.887 -11.299 9.318 1.00 0.00 N ATOM 0 H GLN A 45 0.632 -7.369 9.303 1.00 0.00 H new ATOM 0 HA GLN A 45 3.543 -6.938 9.627 1.00 0.00 H new ATOM 0 HB2 GLN A 45 1.618 -8.605 8.228 1.00 0.00 H new ATOM 0 HB3 GLN A 45 2.581 -7.794 7.010 1.00 0.00 H new ATOM 0 HG2 GLN A 45 4.410 -9.079 7.486 1.00 0.00 H new ATOM 0 HG3 GLN A 45 4.302 -8.708 9.196 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.795 -11.017 9.687 1.00 0.00 H new ATOM 0 HE22 GLN A 45 3.530 -12.236 9.504 1.00 0.00 H new ATOM 719 N GLN A 46 3.855 -5.559 7.290 1.00 0.00 N ATOM 720 CA GLN A 46 4.078 -4.347 6.452 1.00 0.00 C ATOM 721 C GLN A 46 4.950 -4.699 5.244 1.00 0.00 C ATOM 722 O GLN A 46 6.152 -4.831 5.352 1.00 0.00 O ATOM 723 CB GLN A 46 4.806 -3.359 7.366 1.00 0.00 C ATOM 724 CG GLN A 46 4.725 -1.953 6.766 1.00 0.00 C ATOM 725 CD GLN A 46 5.919 -1.122 7.240 1.00 0.00 C ATOM 726 OE1 GLN A 46 5.929 -0.633 8.352 1.00 0.00 O ATOM 727 NE2 GLN A 46 6.933 -0.942 6.440 1.00 0.00 N ATOM 0 H GLN A 46 4.526 -6.314 7.148 1.00 0.00 H new ATOM 0 HA GLN A 46 3.146 -3.933 6.067 1.00 0.00 H new ATOM 0 HB2 GLN A 46 4.358 -3.368 8.360 1.00 0.00 H new ATOM 0 HB3 GLN A 46 5.848 -3.656 7.484 1.00 0.00 H new ATOM 0 HG2 GLN A 46 4.719 -2.011 5.678 1.00 0.00 H new ATOM 0 HG3 GLN A 46 3.793 -1.472 7.065 1.00 0.00 H new ATOM 0 HE21 GLN A 46 6.925 -1.352 5.506 1.00 0.00 H new ATOM 0 HE22 GLN A 46 7.734 -0.391 6.748 1.00 0.00 H new ATOM 736 N SER A 47 4.353 -4.853 4.093 1.00 0.00 N ATOM 737 CA SER A 47 5.154 -5.200 2.884 1.00 0.00 C ATOM 738 C SER A 47 5.233 -4.000 1.937 1.00 0.00 C ATOM 739 O SER A 47 4.233 -3.408 1.583 1.00 0.00 O ATOM 740 CB SER A 47 4.400 -6.354 2.227 1.00 0.00 C ATOM 741 OG SER A 47 5.236 -7.504 2.195 1.00 0.00 O ATOM 0 H SER A 47 3.350 -4.754 3.938 1.00 0.00 H new ATOM 0 HA SER A 47 6.179 -5.473 3.133 1.00 0.00 H new ATOM 0 HB2 SER A 47 3.487 -6.569 2.782 1.00 0.00 H new ATOM 0 HB3 SER A 47 4.101 -6.079 1.215 1.00 0.00 H new ATOM 0 HG SER A 47 4.754 -8.247 1.775 1.00 0.00 H new ATOM 747 N CYS A 48 6.417 -3.634 1.526 1.00 0.00 N ATOM 748 CA CYS A 48 6.560 -2.474 0.602 1.00 0.00 C ATOM 749 C CYS A 48 6.053 -2.862 -0.793 1.00 0.00 C ATOM 750 O CYS A 48 6.596 -3.734 -1.439 1.00 0.00 O ATOM 751 CB CYS A 48 8.061 -2.170 0.573 1.00 0.00 C ATOM 752 SG CYS A 48 8.659 -1.895 2.263 1.00 0.00 S ATOM 0 H CYS A 48 7.291 -4.089 1.790 1.00 0.00 H new ATOM 0 HA CYS A 48 5.984 -1.606 0.923 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.601 -2.999 0.116 1.00 0.00 H new ATOM 0 HB3 CYS A 48 8.252 -1.289 -0.039 1.00 0.00 H new ATOM 0 HG CYS A 48 9.933 -1.639 2.236 1.00 0.00 H new ATOM 757 N GLY A 49 5.009 -2.229 -1.259 1.00 0.00 N ATOM 758 CA GLY A 49 4.463 -2.578 -2.598 1.00 0.00 C ATOM 759 C GLY A 49 5.045 -1.663 -3.669 1.00 0.00 C ATOM 760 O GLY A 49 5.211 -0.475 -3.473 1.00 0.00 O ATOM 0 H GLY A 49 4.512 -1.485 -0.768 1.00 0.00 H new ATOM 0 HA2 GLY A 49 4.697 -3.616 -2.833 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.377 -2.490 -2.588 1.00 0.00 H new ATOM 764 N ASP A 50 5.335 -2.216 -4.807 1.00 0.00 N ATOM 765 CA ASP A 50 5.890 -1.402 -5.926 1.00 0.00 C ATOM 766 C ASP A 50 4.738 -0.881 -6.797 1.00 0.00 C ATOM 767 O ASP A 50 3.795 -1.602 -7.057 1.00 0.00 O ATOM 768 CB ASP A 50 6.774 -2.368 -6.719 1.00 0.00 C ATOM 769 CG ASP A 50 7.577 -1.585 -7.760 1.00 0.00 C ATOM 770 OD1 ASP A 50 6.968 -0.855 -8.523 1.00 0.00 O ATOM 771 OD2 ASP A 50 8.788 -1.731 -7.775 1.00 0.00 O ATOM 0 H ASP A 50 5.212 -3.207 -5.016 1.00 0.00 H new ATOM 0 HA ASP A 50 6.454 -0.536 -5.580 1.00 0.00 H new ATOM 0 HB2 ASP A 50 7.449 -2.897 -6.046 1.00 0.00 H new ATOM 0 HB3 ASP A 50 6.158 -3.122 -7.210 1.00 0.00 H new ATOM 776 N PRO A 51 4.841 0.354 -7.218 1.00 0.00 N ATOM 777 CA PRO A 51 3.778 0.951 -8.066 1.00 0.00 C ATOM 778 C PRO A 51 3.756 0.283 -9.444 1.00 0.00 C ATOM 779 O PRO A 51 2.722 0.166 -10.069 1.00 0.00 O ATOM 780 CB PRO A 51 4.182 2.421 -8.168 1.00 0.00 C ATOM 781 CG PRO A 51 5.657 2.427 -7.923 1.00 0.00 C ATOM 782 CD PRO A 51 5.934 1.302 -6.964 1.00 0.00 C ATOM 0 HA PRO A 51 2.776 0.822 -7.656 1.00 0.00 H new ATOM 0 HB2 PRO A 51 3.942 2.831 -9.149 1.00 0.00 H new ATOM 0 HB3 PRO A 51 3.656 3.028 -7.432 1.00 0.00 H new ATOM 0 HG2 PRO A 51 6.206 2.287 -8.854 1.00 0.00 H new ATOM 0 HG3 PRO A 51 5.977 3.381 -7.505 1.00 0.00 H new ATOM 0 HD2 PRO A 51 6.908 0.849 -7.148 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.933 1.647 -5.930 1.00 0.00 H new ATOM 790 N LYS A 52 4.887 -0.168 -9.914 1.00 0.00 N ATOM 791 CA LYS A 52 4.919 -0.839 -11.245 1.00 0.00 C ATOM 792 C LYS A 52 4.017 -2.076 -11.219 1.00 0.00 C ATOM 793 O LYS A 52 3.576 -2.558 -12.246 1.00 0.00 O ATOM 794 CB LYS A 52 6.379 -1.244 -11.453 1.00 0.00 C ATOM 795 CG LYS A 52 7.199 -0.018 -11.858 1.00 0.00 C ATOM 796 CD LYS A 52 8.184 -0.407 -12.963 1.00 0.00 C ATOM 797 CE LYS A 52 7.728 0.199 -14.291 1.00 0.00 C ATOM 798 NZ LYS A 52 8.280 1.581 -14.290 1.00 0.00 N ATOM 0 H LYS A 52 5.786 -0.102 -9.437 1.00 0.00 H new ATOM 0 HA LYS A 52 4.562 -0.193 -12.047 1.00 0.00 H new ATOM 0 HB2 LYS A 52 6.781 -1.676 -10.537 1.00 0.00 H new ATOM 0 HB3 LYS A 52 6.448 -2.011 -12.224 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.539 0.776 -12.207 1.00 0.00 H new ATOM 0 HG3 LYS A 52 7.739 0.373 -10.996 1.00 0.00 H new ATOM 0 HD2 LYS A 52 9.184 -0.053 -12.714 1.00 0.00 H new ATOM 0 HD3 LYS A 52 8.242 -1.492 -13.047 1.00 0.00 H new ATOM 0 HE2 LYS A 52 8.104 -0.376 -15.137 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.641 0.208 -14.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 8.010 2.063 -15.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 7.900 2.106 -13.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 9.317 1.541 -14.222 1.00 0.00 H new ATOM 812 N GLN A 53 3.738 -2.593 -10.051 1.00 0.00 N ATOM 813 CA GLN A 53 2.863 -3.796 -9.957 1.00 0.00 C ATOM 814 C GLN A 53 1.395 -3.387 -10.094 1.00 0.00 C ATOM 815 O GLN A 53 1.042 -2.236 -9.923 1.00 0.00 O ATOM 816 CB GLN A 53 3.135 -4.380 -8.573 1.00 0.00 C ATOM 817 CG GLN A 53 4.554 -4.952 -8.528 1.00 0.00 C ATOM 818 CD GLN A 53 4.587 -6.291 -9.268 1.00 0.00 C ATOM 819 OE1 GLN A 53 3.675 -6.616 -10.002 1.00 0.00 O ATOM 820 NE2 GLN A 53 5.607 -7.088 -9.104 1.00 0.00 N ATOM 0 H GLN A 53 4.079 -2.234 -9.159 1.00 0.00 H new ATOM 0 HA GLN A 53 3.066 -4.520 -10.746 1.00 0.00 H new ATOM 0 HB2 GLN A 53 3.019 -3.608 -7.812 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.409 -5.162 -8.348 1.00 0.00 H new ATOM 0 HG2 GLN A 53 5.254 -4.253 -8.986 1.00 0.00 H new ATOM 0 HG3 GLN A 53 4.870 -5.088 -7.494 1.00 0.00 H new ATOM 0 HE21 GLN A 53 6.373 -6.816 -8.488 1.00 0.00 H new ATOM 0 HE22 GLN A 53 5.638 -7.983 -9.592 1.00 0.00 H new ATOM 829 N GLU A 54 0.539 -4.315 -10.418 1.00 0.00 N ATOM 830 CA GLU A 54 -0.903 -3.976 -10.587 1.00 0.00 C ATOM 831 C GLU A 54 -1.688 -4.142 -9.279 1.00 0.00 C ATOM 832 O GLU A 54 -2.794 -3.653 -9.164 1.00 0.00 O ATOM 833 CB GLU A 54 -1.412 -4.959 -11.643 1.00 0.00 C ATOM 834 CG GLU A 54 -2.137 -4.191 -12.747 1.00 0.00 C ATOM 835 CD GLU A 54 -3.251 -5.064 -13.328 1.00 0.00 C ATOM 836 OE1 GLU A 54 -3.062 -6.268 -13.388 1.00 0.00 O ATOM 837 OE2 GLU A 54 -4.272 -4.514 -13.704 1.00 0.00 O ATOM 0 H GLU A 54 0.775 -5.295 -10.573 1.00 0.00 H new ATOM 0 HA GLU A 54 -1.034 -2.934 -10.880 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -0.578 -5.521 -12.064 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -2.086 -5.683 -11.186 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -2.555 -3.267 -12.348 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -1.434 -3.910 -13.531 1.00 0.00 H new ATOM 844 N TRP A 55 -1.150 -4.813 -8.293 1.00 0.00 N ATOM 845 CA TRP A 55 -1.917 -4.966 -7.028 1.00 0.00 C ATOM 846 C TRP A 55 -1.802 -3.689 -6.203 1.00 0.00 C ATOM 847 O TRP A 55 -2.718 -3.326 -5.492 1.00 0.00 O ATOM 848 CB TRP A 55 -1.348 -6.198 -6.326 1.00 0.00 C ATOM 849 CG TRP A 55 0.081 -6.010 -5.948 1.00 0.00 C ATOM 850 CD1 TRP A 55 1.143 -6.352 -6.711 1.00 0.00 C ATOM 851 CD2 TRP A 55 0.620 -5.478 -4.712 1.00 0.00 C ATOM 852 NE1 TRP A 55 2.301 -6.066 -6.011 1.00 0.00 N ATOM 853 CE2 TRP A 55 2.029 -5.523 -4.779 1.00 0.00 C ATOM 854 CE3 TRP A 55 0.028 -4.962 -3.550 1.00 0.00 C ATOM 855 CZ2 TRP A 55 2.823 -5.084 -3.730 1.00 0.00 C ATOM 856 CZ3 TRP A 55 0.828 -4.514 -2.490 1.00 0.00 C ATOM 857 CH2 TRP A 55 2.224 -4.577 -2.578 1.00 0.00 C ATOM 0 H TRP A 55 -0.230 -5.253 -8.310 1.00 0.00 H new ATOM 0 HA TRP A 55 -2.984 -5.114 -7.194 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -1.935 -6.411 -5.433 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -1.440 -7.064 -6.981 1.00 0.00 H new ATOM 0 HD1 TRP A 55 1.095 -6.778 -7.702 1.00 0.00 H new ATOM 0 HE1 TRP A 55 3.242 -6.237 -6.366 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -1.048 -4.910 -3.472 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 3.899 -5.135 -3.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.364 -4.117 -1.599 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.835 -4.234 -1.756 1.00 0.00 H new ATOM 868 N VAL A 56 -0.725 -2.954 -6.342 1.00 0.00 N ATOM 869 CA VAL A 56 -0.655 -1.662 -5.609 1.00 0.00 C ATOM 870 C VAL A 56 -1.644 -0.732 -6.295 1.00 0.00 C ATOM 871 O VAL A 56 -2.521 -0.174 -5.682 1.00 0.00 O ATOM 872 CB VAL A 56 0.768 -1.123 -5.766 1.00 0.00 C ATOM 873 CG1 VAL A 56 0.843 0.274 -5.138 1.00 0.00 C ATOM 874 CG2 VAL A 56 1.753 -2.043 -5.050 1.00 0.00 C ATOM 0 H VAL A 56 0.085 -3.188 -6.916 1.00 0.00 H new ATOM 0 HA VAL A 56 -0.891 -1.758 -4.549 1.00 0.00 H new ATOM 0 HB VAL A 56 1.023 -1.075 -6.825 1.00 0.00 H new ATOM 0 HG11 VAL A 56 1.854 0.667 -5.245 1.00 0.00 H new ATOM 0 HG12 VAL A 56 0.140 0.938 -5.642 1.00 0.00 H new ATOM 0 HG13 VAL A 56 0.588 0.212 -4.080 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.764 -1.654 -5.166 1.00 0.00 H new ATOM 0 HG22 VAL A 56 1.502 -2.091 -3.990 1.00 0.00 H new ATOM 0 HG23 VAL A 56 1.697 -3.042 -5.482 1.00 0.00 H new ATOM 884 N GLN A 57 -1.525 -0.603 -7.587 1.00 0.00 N ATOM 885 CA GLN A 57 -2.477 0.253 -8.343 1.00 0.00 C ATOM 886 C GLN A 57 -3.901 -0.256 -8.109 1.00 0.00 C ATOM 887 O GLN A 57 -4.805 0.506 -7.826 1.00 0.00 O ATOM 888 CB GLN A 57 -2.071 0.076 -9.810 1.00 0.00 C ATOM 889 CG GLN A 57 -2.021 1.443 -10.496 1.00 0.00 C ATOM 890 CD GLN A 57 -2.586 1.324 -11.913 1.00 0.00 C ATOM 891 OE1 GLN A 57 -3.764 1.085 -12.092 1.00 0.00 O ATOM 892 NE2 GLN A 57 -1.790 1.483 -12.936 1.00 0.00 N ATOM 0 H GLN A 57 -0.807 -1.056 -8.152 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.451 1.300 -8.040 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -1.097 -0.410 -9.872 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -2.784 -0.572 -10.320 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -2.597 2.170 -9.923 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -0.994 1.806 -10.532 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -0.801 1.684 -12.786 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -2.157 1.407 -13.885 1.00 0.00 H new ATOM 901 N ARG A 58 -4.100 -1.543 -8.206 1.00 0.00 N ATOM 902 CA ARG A 58 -5.460 -2.109 -7.972 1.00 0.00 C ATOM 903 C ARG A 58 -5.943 -1.690 -6.582 1.00 0.00 C ATOM 904 O ARG A 58 -7.017 -1.145 -6.423 1.00 0.00 O ATOM 905 CB ARG A 58 -5.275 -3.626 -8.048 1.00 0.00 C ATOM 906 CG ARG A 58 -6.578 -4.327 -7.656 1.00 0.00 C ATOM 907 CD ARG A 58 -6.343 -5.837 -7.577 1.00 0.00 C ATOM 908 NE ARG A 58 -6.292 -6.294 -8.993 1.00 0.00 N ATOM 909 CZ ARG A 58 -6.925 -7.378 -9.353 1.00 0.00 C ATOM 910 NH1 ARG A 58 -6.663 -8.510 -8.761 1.00 0.00 N ATOM 911 NH2 ARG A 58 -7.819 -7.327 -10.302 1.00 0.00 N ATOM 0 H ARG A 58 -3.380 -2.227 -8.437 1.00 0.00 H new ATOM 0 HA ARG A 58 -6.198 -1.761 -8.695 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -4.985 -3.916 -9.058 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -4.469 -3.937 -7.383 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -6.930 -3.952 -6.695 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.356 -4.107 -8.387 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -5.414 -6.065 -7.055 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -7.145 -6.333 -7.031 1.00 0.00 H new ATOM 0 HE ARG A 58 -5.762 -5.760 -9.682 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -5.965 -8.548 -8.018 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -7.156 -9.358 -9.041 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -8.024 -6.440 -10.763 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -8.313 -8.174 -10.583 1.00 0.00 H new ATOM 925 N TYR A 59 -5.143 -1.921 -5.576 1.00 0.00 N ATOM 926 CA TYR A 59 -5.540 -1.516 -4.198 1.00 0.00 C ATOM 927 C TYR A 59 -5.651 0.008 -4.148 1.00 0.00 C ATOM 928 O TYR A 59 -6.678 0.570 -3.826 1.00 0.00 O ATOM 929 CB TYR A 59 -4.391 -1.993 -3.295 1.00 0.00 C ATOM 930 CG TYR A 59 -4.279 -3.515 -3.262 1.00 0.00 C ATOM 931 CD1 TYR A 59 -5.104 -4.332 -4.057 1.00 0.00 C ATOM 932 CD2 TYR A 59 -3.333 -4.108 -2.412 1.00 0.00 C ATOM 933 CE1 TYR A 59 -4.974 -5.726 -3.991 1.00 0.00 C ATOM 934 CE2 TYR A 59 -3.211 -5.499 -2.349 1.00 0.00 C ATOM 935 CZ TYR A 59 -4.031 -6.305 -3.140 1.00 0.00 C ATOM 936 OH TYR A 59 -3.919 -7.674 -3.077 1.00 0.00 O ATOM 0 H TYR A 59 -4.232 -2.373 -5.650 1.00 0.00 H new ATOM 0 HA TYR A 59 -6.496 -1.937 -3.888 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -3.452 -1.569 -3.650 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -4.547 -1.620 -2.283 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -5.835 -3.886 -4.716 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -2.695 -3.485 -1.802 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -5.606 -6.355 -4.601 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -2.484 -5.949 -1.690 1.00 0.00 H new ATOM 0 HH TYR A 59 -2.972 -7.926 -3.101 1.00 0.00 H new ATOM 946 N MET A 60 -4.581 0.668 -4.488 1.00 0.00 N ATOM 947 CA MET A 60 -4.550 2.160 -4.504 1.00 0.00 C ATOM 948 C MET A 60 -5.815 2.721 -5.166 1.00 0.00 C ATOM 949 O MET A 60 -6.360 3.719 -4.743 1.00 0.00 O ATOM 950 CB MET A 60 -3.316 2.492 -5.340 1.00 0.00 C ATOM 951 CG MET A 60 -2.068 2.346 -4.469 1.00 0.00 C ATOM 952 SD MET A 60 -0.663 3.107 -5.307 1.00 0.00 S ATOM 953 CE MET A 60 -1.188 4.811 -5.042 1.00 0.00 C ATOM 0 H MET A 60 -3.704 0.226 -4.763 1.00 0.00 H new ATOM 0 HA MET A 60 -4.511 2.591 -3.503 1.00 0.00 H new ATOM 0 HB2 MET A 60 -3.254 1.826 -6.200 1.00 0.00 H new ATOM 0 HB3 MET A 60 -3.387 3.508 -5.728 1.00 0.00 H new ATOM 0 HG2 MET A 60 -2.229 2.820 -3.501 1.00 0.00 H new ATOM 0 HG3 MET A 60 -1.865 1.292 -4.278 1.00 0.00 H new ATOM 0 HE1 MET A 60 -1.325 5.304 -6.005 1.00 0.00 H new ATOM 0 HE2 MET A 60 -2.130 4.820 -4.493 1.00 0.00 H new ATOM 0 HE3 MET A 60 -0.428 5.341 -4.468 1.00 0.00 H new ATOM 963 N LYS A 61 -6.282 2.081 -6.204 1.00 0.00 N ATOM 964 CA LYS A 61 -7.510 2.576 -6.891 1.00 0.00 C ATOM 965 C LYS A 61 -8.683 2.611 -5.909 1.00 0.00 C ATOM 966 O LYS A 61 -9.444 3.557 -5.874 1.00 0.00 O ATOM 967 CB LYS A 61 -7.769 1.567 -8.012 1.00 0.00 C ATOM 968 CG LYS A 61 -7.354 2.177 -9.354 1.00 0.00 C ATOM 969 CD LYS A 61 -8.569 2.266 -10.280 1.00 0.00 C ATOM 970 CE LYS A 61 -8.867 3.734 -10.593 1.00 0.00 C ATOM 971 NZ LYS A 61 -9.212 3.755 -12.042 1.00 0.00 N ATOM 0 H LYS A 61 -5.868 1.239 -6.605 1.00 0.00 H new ATOM 0 HA LYS A 61 -7.392 3.588 -7.278 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.208 0.651 -7.828 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -8.824 1.295 -8.035 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -6.931 3.169 -9.198 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -6.577 1.568 -9.816 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -8.377 1.718 -11.203 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -9.434 1.801 -9.808 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -9.691 4.108 -9.985 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -8.004 4.366 -10.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -9.429 4.729 -12.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -8.407 3.400 -12.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -10.041 3.150 -12.210 1.00 0.00 H new ATOM 985 N ASN A 62 -8.835 1.591 -5.108 1.00 0.00 N ATOM 986 CA ASN A 62 -9.958 1.578 -4.128 1.00 0.00 C ATOM 987 C ASN A 62 -9.585 2.405 -2.896 1.00 0.00 C ATOM 988 O ASN A 62 -10.413 3.074 -2.310 1.00 0.00 O ATOM 989 CB ASN A 62 -10.139 0.106 -3.752 1.00 0.00 C ATOM 990 CG ASN A 62 -11.616 -0.172 -3.470 1.00 0.00 C ATOM 991 OD1 ASN A 62 -12.476 0.210 -4.239 1.00 0.00 O ATOM 992 ND2 ASN A 62 -11.947 -0.825 -2.390 1.00 0.00 N ATOM 0 H ASN A 62 -8.232 0.769 -5.090 1.00 0.00 H new ATOM 0 HA ASN A 62 -10.872 2.007 -4.537 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -9.786 -0.533 -4.562 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -9.539 -0.132 -2.874 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -12.929 -1.016 -2.190 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -11.224 -1.145 -1.746 1.00 0.00 H new