USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 453 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 62 GLN : amide:sc= -0.38 X(o=-0.75,f=-0.91) USER MOD Set 1.2: A 64 TYR OH : rot 30:sc= -0.37 USER MOD Set 2.1: A 52 LYS NZ :NH3+ -172:sc= 0 (180deg=0) USER MOD Set 2.2: A 53 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 3.1: A 44 CYS SG : rot -165:sc= -0.838 USER MOD Set 3.2: A 47 CYS SG : rot 180:sc= 0.097 USER MOD Set 3.3: A 65 CYS SG : rot -125:sc= -0.537 USER MOD Set 3.4: A 68 HIS : no HD1:sc= -3.12! C(o=-4.4!,f=-4.9!) USER MOD Set 4.1: A 42 TYR OH : rot -14:sc= 1.2 USER MOD Set 4.2: A 56 HIS : no HD1:sc= -2.97! C(o=-1.8!,f=-12!) USER MOD Set 5.1: A 18 CYS SG : rot -147:sc= -0.726 USER MOD Set 5.2: A 21 CYS SG : rot 180:sc= 0.119 USER MOD Set 5.3: A 23 THR OG1 : rot 180:sc= 0.0457 USER MOD Set 5.4: A 38 HIS : no HE2:sc= -3.6! C(o=-4.9!,f=-7.1!) USER MOD Set 5.5: A 41 CYS SG : rot -169:sc= -0.71 USER MOD Single : A 17 MET CE :methyl -165:sc= -5! (180deg=-5.52!) USER MOD Single : A 20 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0237) USER MOD Single : A 31 LYS NZ :NH3+ -129:sc= 0.316 (180deg=0) USER MOD Single : A 36 HIS : no HE2:sc= -4.24! C(o=-4.2!,f=-5.3!) USER MOD Single : A 45 THR OG1 : rot 86:sc= 0.382 USER MOD Single : A 49 THR OG1 : rot 170:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -1.36 K(o=-1.4,f=-3.8!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 185 N PRO A 16 -16.091 -7.279 -2.661 1.00 0.00 N ATOM 186 CA PRO A 16 -14.921 -7.927 -2.062 1.00 0.00 C ATOM 187 C PRO A 16 -14.426 -7.196 -0.819 1.00 0.00 C ATOM 188 O PRO A 16 -13.885 -6.094 -0.911 1.00 0.00 O ATOM 189 CB PRO A 16 -13.871 -7.863 -3.174 1.00 0.00 C ATOM 190 CG PRO A 16 -14.275 -6.696 -4.008 1.00 0.00 C ATOM 191 CD PRO A 16 -15.777 -6.647 -3.953 1.00 0.00 C ATOM 0 HA PRO A 16 -15.144 -8.940 -1.726 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.869 -7.730 -2.766 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -13.857 -8.782 -3.759 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.840 -5.773 -3.624 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.926 -6.810 -5.034 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -16.148 -5.623 -4.000 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -16.228 -7.188 -4.785 1.00 0.00 H new ATOM 199 N MET A 17 -14.614 -7.815 0.341 1.00 0.00 N ATOM 200 CA MET A 17 -14.184 -7.222 1.602 1.00 0.00 C ATOM 201 C MET A 17 -12.719 -6.803 1.535 1.00 0.00 C ATOM 202 O MET A 17 -11.847 -7.608 1.208 1.00 0.00 O ATOM 203 CB MET A 17 -14.391 -8.210 2.752 1.00 0.00 C ATOM 204 CG MET A 17 -15.850 -8.557 3.001 1.00 0.00 C ATOM 205 SD MET A 17 -16.142 -9.178 4.668 1.00 0.00 S ATOM 206 CE MET A 17 -17.427 -8.061 5.225 1.00 0.00 C ATOM 0 H MET A 17 -15.061 -8.727 0.434 1.00 0.00 H new ATOM 0 HA MET A 17 -14.790 -6.334 1.781 1.00 0.00 H new ATOM 0 HB2 MET A 17 -13.840 -9.126 2.537 1.00 0.00 H new ATOM 0 HB3 MET A 17 -13.966 -7.789 3.663 1.00 0.00 H new ATOM 0 HG2 MET A 17 -16.463 -7.671 2.835 1.00 0.00 H new ATOM 0 HG3 MET A 17 -16.170 -9.307 2.277 1.00 0.00 H new ATOM 0 HE1 MET A 17 -17.530 -8.135 6.308 1.00 0.00 H new ATOM 0 HE2 MET A 17 -17.163 -7.039 4.955 1.00 0.00 H new ATOM 0 HE3 MET A 17 -18.372 -8.329 4.752 1.00 0.00 H new ATOM 216 N CYS A 18 -12.456 -5.538 1.845 1.00 0.00 N ATOM 217 CA CYS A 18 -11.097 -5.011 1.819 1.00 0.00 C ATOM 218 C CYS A 18 -10.203 -5.761 2.802 1.00 0.00 C ATOM 219 O CYS A 18 -10.680 -6.310 3.796 1.00 0.00 O ATOM 220 CB CYS A 18 -11.100 -3.518 2.153 1.00 0.00 C ATOM 221 SG CYS A 18 -9.472 -2.861 2.640 1.00 0.00 S ATOM 0 H CYS A 18 -13.166 -4.859 2.117 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.699 -5.151 0.814 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.459 -2.963 1.286 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.809 -3.339 2.962 1.00 0.00 H new ATOM 0 HG CYS A 18 -9.631 -1.913 3.515 1.00 0.00 H new ATOM 226 N ASP A 19 -8.906 -5.781 2.517 1.00 0.00 N ATOM 227 CA ASP A 19 -7.944 -6.462 3.376 1.00 0.00 C ATOM 228 C ASP A 19 -7.775 -5.720 4.697 1.00 0.00 C ATOM 229 O ASP A 19 -7.810 -6.323 5.770 1.00 0.00 O ATOM 230 CB ASP A 19 -6.594 -6.585 2.669 1.00 0.00 C ATOM 231 CG ASP A 19 -5.701 -7.632 3.305 1.00 0.00 C ATOM 232 OD1 ASP A 19 -6.228 -8.678 3.738 1.00 0.00 O ATOM 233 OD2 ASP A 19 -4.474 -7.406 3.370 1.00 0.00 O ATOM 0 H ASP A 19 -8.496 -5.333 1.697 1.00 0.00 H new ATOM 0 HA ASP A 19 -8.326 -7.461 3.587 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.757 -6.839 1.622 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.088 -5.620 2.688 1.00 0.00 H new ATOM 238 N LYS A 20 -7.589 -4.407 4.613 1.00 0.00 N ATOM 239 CA LYS A 20 -7.413 -3.580 5.801 1.00 0.00 C ATOM 240 C LYS A 20 -8.590 -3.746 6.758 1.00 0.00 C ATOM 241 O LYS A 20 -8.419 -4.178 7.899 1.00 0.00 O ATOM 242 CB LYS A 20 -7.267 -2.109 5.407 1.00 0.00 C ATOM 243 CG LYS A 20 -6.658 -1.245 6.498 1.00 0.00 C ATOM 244 CD LYS A 20 -5.818 -0.121 5.915 1.00 0.00 C ATOM 245 CE LYS A 20 -5.488 0.930 6.964 1.00 0.00 C ATOM 246 NZ LYS A 20 -6.657 1.805 7.259 1.00 0.00 N ATOM 0 H LYS A 20 -7.556 -3.892 3.733 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.505 -3.906 6.308 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.647 -2.041 4.513 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.248 -1.712 5.146 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.451 -0.825 7.116 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.040 -1.862 7.150 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.895 -0.530 5.505 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.355 0.344 5.088 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.162 0.438 7.881 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.655 1.541 6.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.354 2.598 7.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.048 2.174 6.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.387 1.254 7.755 1.00 0.00 H new ATOM 260 N CYS A 21 -9.783 -3.402 6.286 1.00 0.00 N ATOM 261 CA CYS A 21 -10.989 -3.514 7.099 1.00 0.00 C ATOM 262 C CYS A 21 -11.732 -4.811 6.793 1.00 0.00 C ATOM 263 O CYS A 21 -11.792 -5.716 7.625 1.00 0.00 O ATOM 264 CB CYS A 21 -11.908 -2.316 6.853 1.00 0.00 C ATOM 265 SG CYS A 21 -11.870 -1.689 5.143 1.00 0.00 S ATOM 0 H CYS A 21 -9.941 -3.043 5.344 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.691 -3.525 8.147 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -12.931 -2.599 7.102 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.626 -1.510 7.531 1.00 0.00 H new ATOM 0 HG CYS A 21 -12.680 -0.678 5.033 1.00 0.00 H new ATOM 270 N GLY A 22 -12.298 -4.894 5.593 1.00 0.00 N ATOM 271 CA GLY A 22 -13.030 -6.084 5.198 1.00 0.00 C ATOM 272 C GLY A 22 -14.531 -5.896 5.285 1.00 0.00 C ATOM 273 O GLY A 22 -15.246 -6.766 5.783 1.00 0.00 O ATOM 0 H GLY A 22 -12.263 -4.159 4.887 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.759 -6.351 4.177 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.734 -6.917 5.835 1.00 0.00 H new ATOM 277 N THR A 23 -15.013 -4.755 4.801 1.00 0.00 N ATOM 278 CA THR A 23 -16.438 -4.454 4.829 1.00 0.00 C ATOM 279 C THR A 23 -17.092 -4.767 3.488 1.00 0.00 C ATOM 280 O THR A 23 -17.889 -5.697 3.376 1.00 0.00 O ATOM 281 CB THR A 23 -16.694 -2.976 5.180 1.00 0.00 C ATOM 282 OG1 THR A 23 -15.773 -2.138 4.473 1.00 0.00 O ATOM 283 CG2 THR A 23 -16.553 -2.743 6.677 1.00 0.00 C ATOM 0 H THR A 23 -14.436 -4.024 4.385 1.00 0.00 H new ATOM 0 HA THR A 23 -16.879 -5.084 5.601 1.00 0.00 H new ATOM 0 HB THR A 23 -17.713 -2.726 4.884 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.943 -1.200 4.700 1.00 0.00 H new ATOM 0 HG21 THR A 23 -16.738 -1.692 6.901 1.00 0.00 H new ATOM 0 HG22 THR A 23 -17.275 -3.361 7.211 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.544 -3.009 6.993 1.00 0.00 H new ATOM 291 N GLY A 24 -16.750 -3.982 2.470 1.00 0.00 N ATOM 292 CA GLY A 24 -17.313 -4.192 1.149 1.00 0.00 C ATOM 293 C GLY A 24 -16.861 -3.143 0.153 1.00 0.00 C ATOM 294 O GLY A 24 -17.418 -2.046 0.100 1.00 0.00 O ATOM 0 H GLY A 24 -16.093 -3.205 2.537 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.026 -5.179 0.788 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.401 -4.181 1.215 1.00 0.00 H new ATOM 298 N ILE A 25 -15.847 -3.479 -0.638 1.00 0.00 N ATOM 299 CA ILE A 25 -15.321 -2.557 -1.637 1.00 0.00 C ATOM 300 C ILE A 25 -16.419 -2.087 -2.584 1.00 0.00 C ATOM 301 O ILE A 25 -16.818 -2.810 -3.497 1.00 0.00 O ATOM 302 CB ILE A 25 -14.191 -3.204 -2.459 1.00 0.00 C ATOM 303 CG1 ILE A 25 -12.918 -3.318 -1.617 1.00 0.00 C ATOM 304 CG2 ILE A 25 -13.926 -2.397 -3.722 1.00 0.00 C ATOM 305 CD1 ILE A 25 -11.817 -4.106 -2.291 1.00 0.00 C ATOM 0 H ILE A 25 -15.374 -4.382 -0.606 1.00 0.00 H new ATOM 0 HA ILE A 25 -14.921 -1.700 -1.096 1.00 0.00 H new ATOM 0 HB ILE A 25 -14.503 -4.207 -2.750 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -12.551 -2.317 -1.390 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -13.162 -3.791 -0.666 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -13.125 -2.867 -4.293 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -14.831 -2.362 -4.328 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -13.632 -1.383 -3.451 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -10.946 -4.146 -1.637 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.166 -5.119 -2.493 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -11.545 -3.622 -3.229 1.00 0.00 H new ATOM 317 N VAL A 26 -16.903 -0.869 -2.362 1.00 0.00 N ATOM 318 CA VAL A 26 -17.954 -0.300 -3.197 1.00 0.00 C ATOM 319 C VAL A 26 -17.384 0.718 -4.179 1.00 0.00 C ATOM 320 O VAL A 26 -16.634 1.615 -3.795 1.00 0.00 O ATOM 321 CB VAL A 26 -19.043 0.379 -2.345 1.00 0.00 C ATOM 322 CG1 VAL A 26 -18.423 1.391 -1.394 1.00 0.00 C ATOM 323 CG2 VAL A 26 -20.082 1.041 -3.238 1.00 0.00 C ATOM 0 H VAL A 26 -16.584 -0.257 -1.611 1.00 0.00 H new ATOM 0 HA VAL A 26 -18.400 -1.126 -3.751 1.00 0.00 H new ATOM 0 HB VAL A 26 -19.543 -0.385 -1.749 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -19.207 1.861 -0.800 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -17.720 0.885 -0.732 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -17.896 2.154 -1.967 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -20.844 1.516 -2.620 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -19.599 1.794 -3.861 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -20.548 0.288 -3.874 1.00 0.00 H new ATOM 333 N GLY A 27 -17.746 0.573 -5.450 1.00 0.00 N ATOM 334 CA GLY A 27 -17.262 1.487 -6.468 1.00 0.00 C ATOM 335 C GLY A 27 -15.781 1.318 -6.742 1.00 0.00 C ATOM 336 O GLY A 27 -15.247 0.212 -6.651 1.00 0.00 O ATOM 0 H GLY A 27 -18.366 -0.161 -5.793 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.820 1.327 -7.391 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.455 2.512 -6.153 1.00 0.00 H new ATOM 340 N VAL A 28 -15.114 2.417 -7.081 1.00 0.00 N ATOM 341 CA VAL A 28 -13.686 2.386 -7.370 1.00 0.00 C ATOM 342 C VAL A 28 -12.912 1.711 -6.244 1.00 0.00 C ATOM 343 O VAL A 28 -13.305 1.777 -5.079 1.00 0.00 O ATOM 344 CB VAL A 28 -13.125 3.805 -7.585 1.00 0.00 C ATOM 345 CG1 VAL A 28 -13.562 4.727 -6.457 1.00 0.00 C ATOM 346 CG2 VAL A 28 -11.609 3.767 -7.697 1.00 0.00 C ATOM 0 H VAL A 28 -15.541 3.340 -7.162 1.00 0.00 H new ATOM 0 HA VAL A 28 -13.562 1.811 -8.288 1.00 0.00 H new ATOM 0 HB VAL A 28 -13.525 4.198 -8.520 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -13.157 5.725 -6.625 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -14.650 4.777 -6.429 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -13.192 4.341 -5.507 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.230 4.778 -7.849 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.187 3.355 -6.781 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -11.322 3.141 -8.542 1.00 0.00 H new ATOM 356 N PHE A 29 -11.808 1.060 -6.598 1.00 0.00 N ATOM 357 CA PHE A 29 -10.978 0.372 -5.617 1.00 0.00 C ATOM 358 C PHE A 29 -9.616 0.020 -6.208 1.00 0.00 C ATOM 359 O PHE A 29 -9.363 0.246 -7.392 1.00 0.00 O ATOM 360 CB PHE A 29 -11.677 -0.898 -5.127 1.00 0.00 C ATOM 361 CG PHE A 29 -11.879 -1.925 -6.205 1.00 0.00 C ATOM 362 CD1 PHE A 29 -12.832 -1.734 -7.193 1.00 0.00 C ATOM 363 CD2 PHE A 29 -11.116 -3.081 -6.230 1.00 0.00 C ATOM 364 CE1 PHE A 29 -13.020 -2.678 -8.185 1.00 0.00 C ATOM 365 CE2 PHE A 29 -11.300 -4.029 -7.219 1.00 0.00 C ATOM 366 CZ PHE A 29 -12.252 -3.826 -8.199 1.00 0.00 C ATOM 0 H PHE A 29 -11.468 0.995 -7.557 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.826 1.044 -4.772 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -11.089 -1.339 -4.322 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -12.646 -0.630 -4.705 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -13.434 -0.838 -7.188 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -10.368 -3.243 -5.468 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -13.767 -2.518 -8.949 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -10.700 -4.927 -7.225 1.00 0.00 H new ATOM 0 HZ PHE A 29 -12.396 -4.564 -8.975 1.00 0.00 H new ATOM 376 N VAL A 30 -8.741 -0.535 -5.375 1.00 0.00 N ATOM 377 CA VAL A 30 -7.405 -0.919 -5.814 1.00 0.00 C ATOM 378 C VAL A 30 -7.191 -2.422 -5.672 1.00 0.00 C ATOM 379 O VAL A 30 -6.950 -2.925 -4.575 1.00 0.00 O ATOM 380 CB VAL A 30 -6.317 -0.179 -5.013 1.00 0.00 C ATOM 381 CG1 VAL A 30 -4.940 -0.463 -5.594 1.00 0.00 C ATOM 382 CG2 VAL A 30 -6.597 1.316 -4.991 1.00 0.00 C ATOM 0 H VAL A 30 -8.934 -0.729 -4.392 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.325 -0.641 -6.865 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.334 -0.544 -3.986 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.184 0.068 -5.015 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.742 -1.534 -5.553 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.906 -0.127 -6.630 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.819 1.824 -4.421 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.608 1.699 -6.011 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.565 1.498 -4.525 1.00 0.00 H new ATOM 392 N LYS A 31 -7.280 -3.134 -6.790 1.00 0.00 N ATOM 393 CA LYS A 31 -7.094 -4.581 -6.793 1.00 0.00 C ATOM 394 C LYS A 31 -5.616 -4.939 -6.684 1.00 0.00 C ATOM 395 O LYS A 31 -4.826 -4.642 -7.582 1.00 0.00 O ATOM 396 CB LYS A 31 -7.685 -5.189 -8.067 1.00 0.00 C ATOM 397 CG LYS A 31 -7.706 -6.707 -8.063 1.00 0.00 C ATOM 398 CD LYS A 31 -6.451 -7.284 -8.696 1.00 0.00 C ATOM 399 CE LYS A 31 -6.446 -8.804 -8.639 1.00 0.00 C ATOM 400 NZ LYS A 31 -5.633 -9.397 -9.737 1.00 0.00 N ATOM 0 H LYS A 31 -7.480 -2.733 -7.706 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.614 -4.991 -5.927 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.702 -4.820 -8.197 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -7.109 -4.844 -8.925 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -7.797 -7.068 -7.038 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.583 -7.061 -8.604 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.383 -6.958 -9.734 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.572 -6.897 -8.181 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.050 -9.130 -7.677 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.469 -9.173 -8.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -6.193 -10.120 -10.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -5.359 -8.651 -10.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.778 -9.835 -9.338 1.00 0.00 H new ATOM 414 N LEU A 32 -5.247 -5.582 -5.581 1.00 0.00 N ATOM 415 CA LEU A 32 -3.863 -5.983 -5.356 1.00 0.00 C ATOM 416 C LEU A 32 -3.542 -7.275 -6.101 1.00 0.00 C ATOM 417 O LEU A 32 -4.442 -7.971 -6.572 1.00 0.00 O ATOM 418 CB LEU A 32 -3.601 -6.165 -3.860 1.00 0.00 C ATOM 419 CG LEU A 32 -3.712 -4.906 -3.001 1.00 0.00 C ATOM 420 CD1 LEU A 32 -3.717 -5.266 -1.523 1.00 0.00 C ATOM 421 CD2 LEU A 32 -2.573 -3.945 -3.313 1.00 0.00 C ATOM 0 H LEU A 32 -5.887 -5.837 -4.829 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.215 -5.194 -5.739 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.303 -6.905 -3.476 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.601 -6.579 -3.735 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.654 -4.411 -3.237 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.797 -4.357 -0.927 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.566 -5.915 -1.310 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.792 -5.784 -1.272 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.668 -3.054 -2.692 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.620 -4.431 -3.106 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.615 -3.661 -4.364 1.00 0.00 H new ATOM 433 N ARG A 33 -2.255 -7.589 -6.203 1.00 0.00 N ATOM 434 CA ARG A 33 -1.816 -8.798 -6.890 1.00 0.00 C ATOM 435 C ARG A 33 -2.846 -9.913 -6.739 1.00 0.00 C ATOM 436 O ARG A 33 -3.574 -10.231 -7.680 1.00 0.00 O ATOM 437 CB ARG A 33 -0.464 -9.259 -6.342 1.00 0.00 C ATOM 438 CG ARG A 33 0.726 -8.667 -7.079 1.00 0.00 C ATOM 439 CD ARG A 33 1.193 -7.371 -6.434 1.00 0.00 C ATOM 440 NE ARG A 33 2.069 -6.605 -7.315 1.00 0.00 N ATOM 441 CZ ARG A 33 1.626 -5.754 -8.234 1.00 0.00 C ATOM 442 NH1 ARG A 33 0.324 -5.561 -8.389 1.00 0.00 N ATOM 443 NH2 ARG A 33 2.486 -5.094 -8.998 1.00 0.00 N ATOM 0 H ARG A 33 -1.498 -7.023 -5.819 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.710 -8.566 -7.950 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.398 -8.990 -5.288 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.411 -10.346 -6.398 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.545 -9.386 -7.087 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.456 -8.481 -8.118 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.326 -6.765 -6.169 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.720 -7.597 -5.507 1.00 0.00 H new ATOM 0 HE ARG A 33 3.077 -6.730 -7.220 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.340 -6.066 -7.802 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.014 -4.907 -9.095 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.489 -5.240 -8.880 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.145 -4.441 -9.703 1.00 0.00 H new ATOM 457 N ASP A 34 -2.899 -10.505 -5.551 1.00 0.00 N ATOM 458 CA ASP A 34 -3.840 -11.585 -5.276 1.00 0.00 C ATOM 459 C ASP A 34 -4.812 -11.191 -4.169 1.00 0.00 C ATOM 460 O ASP A 34 -5.575 -12.021 -3.674 1.00 0.00 O ATOM 461 CB ASP A 34 -3.088 -12.857 -4.883 1.00 0.00 C ATOM 462 CG ASP A 34 -2.173 -13.353 -5.986 1.00 0.00 C ATOM 463 OD1 ASP A 34 -2.451 -13.055 -7.166 1.00 0.00 O ATOM 464 OD2 ASP A 34 -1.180 -14.041 -5.669 1.00 0.00 O ATOM 0 H ASP A 34 -2.302 -10.255 -4.763 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.411 -11.776 -6.184 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -2.500 -12.665 -3.986 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -3.806 -13.638 -4.632 1.00 0.00 H new ATOM 469 N ARG A 35 -4.777 -9.919 -3.783 1.00 0.00 N ATOM 470 CA ARG A 35 -5.653 -9.416 -2.732 1.00 0.00 C ATOM 471 C ARG A 35 -6.399 -8.168 -3.197 1.00 0.00 C ATOM 472 O ARG A 35 -6.141 -7.646 -4.282 1.00 0.00 O ATOM 473 CB ARG A 35 -4.844 -9.100 -1.472 1.00 0.00 C ATOM 474 CG ARG A 35 -4.225 -10.326 -0.822 1.00 0.00 C ATOM 475 CD ARG A 35 -5.290 -11.260 -0.268 1.00 0.00 C ATOM 476 NE ARG A 35 -5.703 -12.262 -1.248 1.00 0.00 N ATOM 477 CZ ARG A 35 -5.054 -13.404 -1.449 1.00 0.00 C ATOM 478 NH1 ARG A 35 -3.969 -13.687 -0.743 1.00 0.00 N ATOM 479 NH2 ARG A 35 -5.492 -14.265 -2.359 1.00 0.00 N ATOM 0 H ARG A 35 -4.152 -9.219 -4.182 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.384 -10.191 -2.501 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.052 -8.395 -1.726 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.492 -8.604 -0.749 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.617 -10.859 -1.553 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.558 -10.015 -0.018 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.907 -11.760 0.622 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.157 -10.677 0.042 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.535 -12.075 -1.808 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.630 -13.027 -0.043 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.473 -14.564 -0.900 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -6.327 -14.050 -2.904 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.994 -15.142 -2.513 1.00 0.00 H new ATOM 493 N HIS A 36 -7.324 -7.695 -2.368 1.00 0.00 N ATOM 494 CA HIS A 36 -8.107 -6.508 -2.695 1.00 0.00 C ATOM 495 C HIS A 36 -8.132 -5.534 -1.520 1.00 0.00 C ATOM 496 O HIS A 36 -8.127 -5.946 -0.360 1.00 0.00 O ATOM 497 CB HIS A 36 -9.535 -6.902 -3.076 1.00 0.00 C ATOM 498 CG HIS A 36 -9.632 -7.586 -4.405 1.00 0.00 C ATOM 499 ND1 HIS A 36 -9.733 -8.954 -4.542 1.00 0.00 N ATOM 500 CD2 HIS A 36 -9.646 -7.082 -5.661 1.00 0.00 C ATOM 501 CE1 HIS A 36 -9.803 -9.262 -5.825 1.00 0.00 C ATOM 502 NE2 HIS A 36 -9.753 -8.144 -6.525 1.00 0.00 N ATOM 0 H HIS A 36 -7.550 -8.115 -1.466 1.00 0.00 H new ATOM 0 HA HIS A 36 -7.635 -6.014 -3.545 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -9.939 -7.560 -2.307 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -10.159 -6.008 -3.090 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -9.751 -9.624 -3.773 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -9.584 -6.039 -5.933 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -9.887 -10.259 -6.232 1.00 0.00 H new ATOM 511 N ARG A 37 -8.159 -4.242 -1.830 1.00 0.00 N ATOM 512 CA ARG A 37 -8.183 -3.210 -0.801 1.00 0.00 C ATOM 513 C ARG A 37 -8.855 -1.942 -1.318 1.00 0.00 C ATOM 514 O ARG A 37 -8.762 -1.616 -2.503 1.00 0.00 O ATOM 515 CB ARG A 37 -6.761 -2.893 -0.334 1.00 0.00 C ATOM 516 CG ARG A 37 -6.278 -3.787 0.796 1.00 0.00 C ATOM 517 CD ARG A 37 -5.311 -3.054 1.712 1.00 0.00 C ATOM 518 NE ARG A 37 -4.413 -3.971 2.408 1.00 0.00 N ATOM 519 CZ ARG A 37 -3.877 -3.716 3.596 1.00 0.00 C ATOM 520 NH1 ARG A 37 -4.147 -2.576 4.218 1.00 0.00 N ATOM 521 NH2 ARG A 37 -3.069 -4.601 4.165 1.00 0.00 N ATOM 0 H ARG A 37 -8.165 -3.885 -2.786 1.00 0.00 H new ATOM 0 HA ARG A 37 -8.760 -3.587 0.043 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -6.080 -2.990 -1.179 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.718 -1.854 -0.008 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.133 -4.138 1.374 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.790 -4.669 0.381 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.724 -2.346 1.127 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -5.874 -2.474 2.443 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.185 -4.857 1.957 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.768 -1.893 3.784 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.734 -2.383 5.130 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -2.859 -5.479 3.690 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.658 -4.404 5.077 1.00 0.00 H new ATOM 535 N HIS A 38 -9.531 -1.229 -0.423 1.00 0.00 N ATOM 536 CA HIS A 38 -10.219 0.004 -0.789 1.00 0.00 C ATOM 537 C HIS A 38 -9.249 1.002 -1.414 1.00 0.00 C ATOM 538 O HIS A 38 -8.032 0.902 -1.259 1.00 0.00 O ATOM 539 CB HIS A 38 -10.887 0.624 0.438 1.00 0.00 C ATOM 540 CG HIS A 38 -12.140 -0.080 0.858 1.00 0.00 C ATOM 541 ND1 HIS A 38 -12.380 -0.479 2.156 1.00 0.00 N ATOM 542 CD2 HIS A 38 -13.227 -0.454 0.144 1.00 0.00 C ATOM 543 CE1 HIS A 38 -13.560 -1.070 2.221 1.00 0.00 C ATOM 544 NE2 HIS A 38 -14.095 -1.067 1.014 1.00 0.00 N ATOM 0 H HIS A 38 -9.617 -1.484 0.561 1.00 0.00 H new ATOM 0 HA HIS A 38 -10.985 -0.241 -1.525 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -10.181 0.617 1.268 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -11.120 1.668 0.226 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -11.746 -0.340 2.943 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -13.383 -0.299 -0.913 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -14.010 -1.485 3.111 1.00 0.00 H new ATOM 552 N PRO A 39 -9.798 1.988 -2.138 1.00 0.00 N ATOM 553 CA PRO A 39 -8.999 3.023 -2.801 1.00 0.00 C ATOM 554 C PRO A 39 -8.352 3.981 -1.807 1.00 0.00 C ATOM 555 O PRO A 39 -7.540 4.826 -2.185 1.00 0.00 O ATOM 556 CB PRO A 39 -10.023 3.762 -3.667 1.00 0.00 C ATOM 557 CG PRO A 39 -11.328 3.537 -2.984 1.00 0.00 C ATOM 558 CD PRO A 39 -11.242 2.169 -2.366 1.00 0.00 C ATOM 0 HA PRO A 39 -8.170 2.598 -3.367 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -9.790 4.825 -3.736 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -10.036 3.372 -4.685 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -11.507 4.298 -2.224 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -12.154 3.594 -3.693 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -11.806 2.112 -1.435 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -11.643 1.403 -3.029 1.00 0.00 H new ATOM 566 N GLU A 40 -8.717 3.844 -0.536 1.00 0.00 N ATOM 567 CA GLU A 40 -8.170 4.699 0.511 1.00 0.00 C ATOM 568 C GLU A 40 -7.391 3.876 1.533 1.00 0.00 C ATOM 569 O GLU A 40 -6.512 4.393 2.223 1.00 0.00 O ATOM 570 CB GLU A 40 -9.293 5.469 1.209 1.00 0.00 C ATOM 571 CG GLU A 40 -10.276 4.576 1.948 1.00 0.00 C ATOM 572 CD GLU A 40 -10.956 5.286 3.102 1.00 0.00 C ATOM 573 OE1 GLU A 40 -10.396 5.276 4.218 1.00 0.00 O ATOM 574 OE2 GLU A 40 -12.048 5.853 2.889 1.00 0.00 O ATOM 0 H GLU A 40 -9.388 3.150 -0.207 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.487 5.409 0.045 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -8.854 6.174 1.915 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.835 6.056 0.467 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -11.033 4.219 1.249 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.751 3.698 2.325 1.00 0.00 H new ATOM 581 N CYS A 41 -7.721 2.592 1.626 1.00 0.00 N ATOM 582 CA CYS A 41 -7.055 1.697 2.564 1.00 0.00 C ATOM 583 C CYS A 41 -5.735 1.192 1.989 1.00 0.00 C ATOM 584 O CYS A 41 -4.949 0.546 2.684 1.00 0.00 O ATOM 585 CB CYS A 41 -7.962 0.513 2.903 1.00 0.00 C ATOM 586 SG CYS A 41 -9.476 0.971 3.808 1.00 0.00 S ATOM 0 H CYS A 41 -8.446 2.148 1.063 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.844 2.257 3.475 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.243 0.008 1.979 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.398 -0.204 3.499 1.00 0.00 H new ATOM 0 HG CYS A 41 -10.063 -0.104 4.245 1.00 0.00 H new ATOM 591 N TYR A 42 -5.497 1.490 0.717 1.00 0.00 N ATOM 592 CA TYR A 42 -4.274 1.065 0.048 1.00 0.00 C ATOM 593 C TYR A 42 -3.069 1.841 0.570 1.00 0.00 C ATOM 594 O TYR A 42 -1.956 1.699 0.063 1.00 0.00 O ATOM 595 CB TYR A 42 -4.402 1.257 -1.465 1.00 0.00 C ATOM 596 CG TYR A 42 -3.187 0.797 -2.238 1.00 0.00 C ATOM 597 CD1 TYR A 42 -2.537 -0.386 -1.910 1.00 0.00 C ATOM 598 CD2 TYR A 42 -2.688 1.546 -3.297 1.00 0.00 C ATOM 599 CE1 TYR A 42 -1.426 -0.810 -2.613 1.00 0.00 C ATOM 600 CE2 TYR A 42 -1.579 1.129 -4.007 1.00 0.00 C ATOM 601 CZ TYR A 42 -0.951 -0.049 -3.661 1.00 0.00 C ATOM 602 OH TYR A 42 0.155 -0.467 -4.365 1.00 0.00 O ATOM 0 H TYR A 42 -6.136 2.025 0.128 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.122 0.007 0.262 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.276 0.711 -1.820 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.578 2.312 -1.675 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -2.907 -0.985 -1.091 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.176 2.470 -3.570 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -0.932 -1.732 -2.344 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -1.206 1.722 -4.829 1.00 0.00 H new ATOM 0 HH TYR A 42 0.610 -1.179 -3.868 1.00 0.00 H new ATOM 612 N VAL A 43 -3.300 2.663 1.589 1.00 0.00 N ATOM 613 CA VAL A 43 -2.234 3.462 2.183 1.00 0.00 C ATOM 614 C VAL A 43 -1.374 2.622 3.120 1.00 0.00 C ATOM 615 O VAL A 43 -1.797 1.563 3.587 1.00 0.00 O ATOM 616 CB VAL A 43 -2.802 4.663 2.963 1.00 0.00 C ATOM 617 CG1 VAL A 43 -3.625 5.555 2.047 1.00 0.00 C ATOM 618 CG2 VAL A 43 -3.633 4.185 4.144 1.00 0.00 C ATOM 0 H VAL A 43 -4.215 2.793 2.020 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.618 3.829 1.362 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.969 5.251 3.348 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.018 6.398 2.616 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.995 5.925 1.238 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.453 4.982 1.629 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.027 5.046 4.684 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.460 3.574 3.783 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.008 3.592 4.812 1.00 0.00 H new ATOM 628 N CYS A 44 -0.164 3.099 3.391 1.00 0.00 N ATOM 629 CA CYS A 44 0.757 2.393 4.273 1.00 0.00 C ATOM 630 C CYS A 44 0.108 2.110 5.625 1.00 0.00 C ATOM 631 O CYS A 44 -0.783 2.839 6.063 1.00 0.00 O ATOM 632 CB CYS A 44 2.035 3.210 4.470 1.00 0.00 C ATOM 633 SG CYS A 44 3.309 2.370 5.465 1.00 0.00 S ATOM 0 H CYS A 44 0.202 3.972 3.012 1.00 0.00 H new ATOM 0 HA CYS A 44 1.010 1.442 3.805 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.453 3.452 3.493 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.779 4.155 4.950 1.00 0.00 H new ATOM 0 HG CYS A 44 4.201 3.235 5.847 1.00 0.00 H new ATOM 638 N THR A 45 0.561 1.047 6.282 1.00 0.00 N ATOM 639 CA THR A 45 0.024 0.667 7.583 1.00 0.00 C ATOM 640 C THR A 45 0.731 1.414 8.708 1.00 0.00 C ATOM 641 O THR A 45 0.128 1.720 9.737 1.00 0.00 O ATOM 642 CB THR A 45 0.158 -0.848 7.825 1.00 0.00 C ATOM 643 OG1 THR A 45 -0.544 -1.571 6.807 1.00 0.00 O ATOM 644 CG2 THR A 45 -0.389 -1.228 9.192 1.00 0.00 C ATOM 0 H THR A 45 1.298 0.434 5.935 1.00 0.00 H new ATOM 0 HA THR A 45 -1.033 0.935 7.580 1.00 0.00 H new ATOM 0 HB THR A 45 1.216 -1.107 7.790 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.044 -1.700 6.033 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.284 -2.303 9.340 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.167 -0.699 9.966 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.443 -0.955 9.251 1.00 0.00 H new ATOM 652 N ASP A 46 2.012 1.704 8.506 1.00 0.00 N ATOM 653 CA ASP A 46 2.800 2.417 9.504 1.00 0.00 C ATOM 654 C ASP A 46 2.339 3.866 9.628 1.00 0.00 C ATOM 655 O ASP A 46 1.834 4.282 10.671 1.00 0.00 O ATOM 656 CB ASP A 46 4.285 2.371 9.140 1.00 0.00 C ATOM 657 CG ASP A 46 5.183 2.495 10.355 1.00 0.00 C ATOM 658 OD1 ASP A 46 4.921 3.378 11.200 1.00 0.00 O ATOM 659 OD2 ASP A 46 6.148 1.710 10.462 1.00 0.00 O ATOM 0 H ASP A 46 2.526 1.456 7.661 1.00 0.00 H new ATOM 0 HA ASP A 46 2.654 1.925 10.465 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.501 1.434 8.626 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.510 3.177 8.442 1.00 0.00 H new ATOM 664 N CYS A 47 2.517 4.632 8.556 1.00 0.00 N ATOM 665 CA CYS A 47 2.121 6.035 8.543 1.00 0.00 C ATOM 666 C CYS A 47 0.725 6.200 7.950 1.00 0.00 C ATOM 667 O CYS A 47 -0.206 6.625 8.634 1.00 0.00 O ATOM 668 CB CYS A 47 3.128 6.864 7.745 1.00 0.00 C ATOM 669 SG CYS A 47 3.794 6.013 6.278 1.00 0.00 S ATOM 0 H CYS A 47 2.933 4.304 7.685 1.00 0.00 H new ATOM 0 HA CYS A 47 2.104 6.391 9.573 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.650 7.791 7.428 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.955 7.139 8.399 1.00 0.00 H new ATOM 0 HG CYS A 47 4.635 6.794 5.668 1.00 0.00 H new ATOM 674 N GLY A 48 0.587 5.862 6.672 1.00 0.00 N ATOM 675 CA GLY A 48 -0.698 5.980 6.007 1.00 0.00 C ATOM 676 C GLY A 48 -0.654 6.925 4.823 1.00 0.00 C ATOM 677 O GLY A 48 -1.437 7.873 4.746 1.00 0.00 O ATOM 0 H GLY A 48 1.342 5.508 6.085 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -1.021 4.995 5.670 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.442 6.332 6.721 1.00 0.00 H new ATOM 681 N THR A 49 0.266 6.670 3.898 1.00 0.00 N ATOM 682 CA THR A 49 0.411 7.507 2.714 1.00 0.00 C ATOM 683 C THR A 49 -0.156 6.816 1.479 1.00 0.00 C ATOM 684 O THR A 49 -0.126 5.591 1.373 1.00 0.00 O ATOM 685 CB THR A 49 1.887 7.863 2.456 1.00 0.00 C ATOM 686 OG1 THR A 49 1.979 8.853 1.425 1.00 0.00 O ATOM 687 CG2 THR A 49 2.680 6.629 2.053 1.00 0.00 C ATOM 0 H THR A 49 0.922 5.890 3.946 1.00 0.00 H new ATOM 0 HA THR A 49 -0.149 8.423 2.904 1.00 0.00 H new ATOM 0 HB THR A 49 2.308 8.260 3.380 1.00 0.00 H new ATOM 0 HG1 THR A 49 2.898 9.191 1.377 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.719 6.906 1.876 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.633 5.889 2.852 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.257 6.206 1.142 1.00 0.00 H new ATOM 695 N ASN A 50 -0.672 7.610 0.546 1.00 0.00 N ATOM 696 CA ASN A 50 -1.246 7.074 -0.682 1.00 0.00 C ATOM 697 C ASN A 50 -0.194 6.322 -1.492 1.00 0.00 C ATOM 698 O ASN A 50 0.701 6.928 -2.083 1.00 0.00 O ATOM 699 CB ASN A 50 -1.844 8.202 -1.525 1.00 0.00 C ATOM 700 CG ASN A 50 -2.898 7.703 -2.495 1.00 0.00 C ATOM 701 OD1 ASN A 50 -2.698 7.721 -3.710 1.00 0.00 O ATOM 702 ND2 ASN A 50 -4.028 7.255 -1.961 1.00 0.00 N ATOM 0 H ASN A 50 -0.704 8.627 0.618 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.036 6.375 -0.409 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -2.286 8.949 -0.866 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -1.048 8.698 -2.081 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -4.774 6.907 -2.563 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -4.150 7.259 -0.948 1.00 0.00 H new ATOM 709 N LEU A 51 -0.307 4.999 -1.514 1.00 0.00 N ATOM 710 CA LEU A 51 0.634 4.163 -2.252 1.00 0.00 C ATOM 711 C LEU A 51 0.152 3.930 -3.680 1.00 0.00 C ATOM 712 O LEU A 51 0.686 3.084 -4.398 1.00 0.00 O ATOM 713 CB LEU A 51 0.821 2.822 -1.540 1.00 0.00 C ATOM 714 CG LEU A 51 1.149 2.894 -0.048 1.00 0.00 C ATOM 715 CD1 LEU A 51 1.223 1.497 0.550 1.00 0.00 C ATOM 716 CD2 LEU A 51 2.456 3.641 0.175 1.00 0.00 C ATOM 0 H LEU A 51 -1.041 4.482 -1.030 1.00 0.00 H new ATOM 0 HA LEU A 51 1.591 4.684 -2.292 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.091 2.238 -1.663 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.620 2.276 -2.041 1.00 0.00 H new ATOM 0 HG LEU A 51 0.351 3.441 0.454 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.457 1.568 1.612 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.264 0.995 0.423 1.00 0.00 H new ATOM 0 HD13 LEU A 51 2.001 0.925 0.044 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.674 3.683 1.242 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.264 3.122 -0.340 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.367 4.654 -0.217 1.00 0.00 H new ATOM 728 N LYS A 52 -0.860 4.689 -4.089 1.00 0.00 N ATOM 729 CA LYS A 52 -1.413 4.569 -5.433 1.00 0.00 C ATOM 730 C LYS A 52 -0.301 4.538 -6.477 1.00 0.00 C ATOM 731 O LYS A 52 -0.212 3.604 -7.273 1.00 0.00 O ATOM 732 CB LYS A 52 -2.365 5.732 -5.720 1.00 0.00 C ATOM 733 CG LYS A 52 -3.165 5.561 -7.000 1.00 0.00 C ATOM 734 CD LYS A 52 -4.484 6.313 -6.938 1.00 0.00 C ATOM 735 CE LYS A 52 -4.942 6.748 -8.321 1.00 0.00 C ATOM 736 NZ LYS A 52 -4.307 8.028 -8.739 1.00 0.00 N ATOM 0 H LYS A 52 -1.314 5.394 -3.508 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.967 3.632 -5.490 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.054 5.842 -4.883 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.789 6.655 -5.782 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.580 5.920 -7.847 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.357 4.502 -7.172 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -5.245 5.678 -6.484 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -4.376 7.188 -6.297 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.701 5.970 -9.045 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -6.026 6.862 -8.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -4.744 8.360 -9.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -4.444 8.742 -7.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -3.289 7.877 -8.891 1.00 0.00 H new ATOM 750 N GLN A 53 0.543 5.564 -6.466 1.00 0.00 N ATOM 751 CA GLN A 53 1.649 5.653 -7.413 1.00 0.00 C ATOM 752 C GLN A 53 2.942 5.139 -6.789 1.00 0.00 C ATOM 753 O GLN A 53 3.582 4.231 -7.320 1.00 0.00 O ATOM 754 CB GLN A 53 1.833 7.098 -7.880 1.00 0.00 C ATOM 755 CG GLN A 53 0.773 7.559 -8.867 1.00 0.00 C ATOM 756 CD GLN A 53 0.521 9.052 -8.799 1.00 0.00 C ATOM 757 OE1 GLN A 53 1.457 9.851 -8.794 1.00 0.00 O ATOM 758 NE2 GLN A 53 -0.749 9.436 -8.746 1.00 0.00 N ATOM 0 H GLN A 53 0.483 6.345 -5.813 1.00 0.00 H new ATOM 0 HA GLN A 53 1.409 5.028 -8.274 1.00 0.00 H new ATOM 0 HB2 GLN A 53 1.819 7.756 -7.011 1.00 0.00 H new ATOM 0 HB3 GLN A 53 2.815 7.200 -8.341 1.00 0.00 H new ATOM 0 HG2 GLN A 53 1.083 7.293 -9.878 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -0.158 7.028 -8.669 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.493 8.739 -8.753 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -0.980 10.428 -8.699 1.00 0.00 H new ATOM 767 N LYS A 54 3.322 5.725 -5.659 1.00 0.00 N ATOM 768 CA LYS A 54 4.538 5.327 -4.961 1.00 0.00 C ATOM 769 C LYS A 54 4.712 3.812 -4.992 1.00 0.00 C ATOM 770 O LYS A 54 5.785 3.307 -5.318 1.00 0.00 O ATOM 771 CB LYS A 54 4.504 5.817 -3.512 1.00 0.00 C ATOM 772 CG LYS A 54 4.372 7.325 -3.383 1.00 0.00 C ATOM 773 CD LYS A 54 4.211 7.749 -1.933 1.00 0.00 C ATOM 774 CE LYS A 54 3.751 9.194 -1.823 1.00 0.00 C ATOM 775 NZ LYS A 54 4.814 10.149 -2.243 1.00 0.00 N ATOM 0 H LYS A 54 2.804 6.478 -5.207 1.00 0.00 H new ATOM 0 HA LYS A 54 5.386 5.784 -5.472 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.669 5.342 -2.996 1.00 0.00 H new ATOM 0 HB3 LYS A 54 5.415 5.496 -3.007 1.00 0.00 H new ATOM 0 HG2 LYS A 54 5.253 7.806 -3.808 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.513 7.667 -3.960 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.489 7.098 -1.440 1.00 0.00 H new ATOM 0 HD3 LYS A 54 5.159 7.627 -1.410 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.866 9.341 -2.442 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.460 9.405 -0.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.461 11.123 -2.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.650 10.027 -1.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 5.075 9.965 -3.233 1.00 0.00 H new ATOM 789 N GLY A 55 3.647 3.091 -4.652 1.00 0.00 N ATOM 790 CA GLY A 55 3.703 1.641 -4.649 1.00 0.00 C ATOM 791 C GLY A 55 3.662 1.063 -3.248 1.00 0.00 C ATOM 792 O GLY A 55 3.891 1.772 -2.268 1.00 0.00 O ATOM 0 H GLY A 55 2.747 3.486 -4.379 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.867 1.247 -5.226 1.00 0.00 H new ATOM 0 HA3 GLY A 55 4.616 1.315 -5.147 1.00 0.00 H new ATOM 796 N HIS A 56 3.367 -0.230 -3.152 1.00 0.00 N ATOM 797 CA HIS A 56 3.296 -0.904 -1.861 1.00 0.00 C ATOM 798 C HIS A 56 4.180 -2.147 -1.847 1.00 0.00 C ATOM 799 O HIS A 56 4.605 -2.631 -2.896 1.00 0.00 O ATOM 800 CB HIS A 56 1.851 -1.288 -1.542 1.00 0.00 C ATOM 801 CG HIS A 56 1.466 -2.645 -2.047 1.00 0.00 C ATOM 802 ND1 HIS A 56 0.853 -2.849 -3.264 1.00 0.00 N ATOM 803 CD2 HIS A 56 1.614 -3.871 -1.491 1.00 0.00 C ATOM 804 CE1 HIS A 56 0.637 -4.141 -3.436 1.00 0.00 C ATOM 805 NE2 HIS A 56 1.090 -4.783 -2.374 1.00 0.00 N ATOM 0 H HIS A 56 3.173 -0.831 -3.953 1.00 0.00 H new ATOM 0 HA HIS A 56 3.658 -0.214 -1.099 1.00 0.00 H new ATOM 0 HB2 HIS A 56 1.705 -1.256 -0.462 1.00 0.00 H new ATOM 0 HB3 HIS A 56 1.182 -0.545 -1.976 1.00 0.00 H new ATOM 0 HD2 HIS A 56 2.061 -4.090 -0.532 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.170 -4.595 -4.298 1.00 0.00 H new ATOM 0 HE2 HIS A 56 1.056 -5.793 -2.233 1.00 0.00 H new ATOM 814 N PHE A 57 4.454 -2.659 -0.651 1.00 0.00 N ATOM 815 CA PHE A 57 5.290 -3.845 -0.501 1.00 0.00 C ATOM 816 C PHE A 57 4.581 -4.907 0.335 1.00 0.00 C ATOM 817 O PHE A 57 3.567 -4.633 0.976 1.00 0.00 O ATOM 818 CB PHE A 57 6.624 -3.475 0.150 1.00 0.00 C ATOM 819 CG PHE A 57 7.680 -3.068 -0.838 1.00 0.00 C ATOM 820 CD1 PHE A 57 8.474 -4.021 -1.456 1.00 0.00 C ATOM 821 CD2 PHE A 57 7.879 -1.732 -1.149 1.00 0.00 C ATOM 822 CE1 PHE A 57 9.446 -3.650 -2.365 1.00 0.00 C ATOM 823 CE2 PHE A 57 8.850 -1.355 -2.058 1.00 0.00 C ATOM 824 CZ PHE A 57 9.635 -2.315 -2.666 1.00 0.00 C ATOM 0 H PHE A 57 4.110 -2.272 0.227 1.00 0.00 H new ATOM 0 HA PHE A 57 5.479 -4.254 -1.493 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.462 -2.658 0.854 1.00 0.00 H new ATOM 0 HB3 PHE A 57 6.986 -4.326 0.727 1.00 0.00 H new ATOM 0 HD1 PHE A 57 8.331 -5.066 -1.224 1.00 0.00 H new ATOM 0 HD2 PHE A 57 7.269 -0.977 -0.676 1.00 0.00 H new ATOM 0 HE1 PHE A 57 10.058 -4.403 -2.840 1.00 0.00 H new ATOM 0 HE2 PHE A 57 8.995 -0.311 -2.292 1.00 0.00 H new ATOM 0 HZ PHE A 57 10.395 -2.023 -3.375 1.00 0.00 H new ATOM 834 N PHE A 58 5.123 -6.120 0.321 1.00 0.00 N ATOM 835 CA PHE A 58 4.542 -7.225 1.075 1.00 0.00 C ATOM 836 C PHE A 58 5.471 -7.660 2.205 1.00 0.00 C ATOM 837 O PHE A 58 6.538 -8.225 1.964 1.00 0.00 O ATOM 838 CB PHE A 58 4.258 -8.409 0.149 1.00 0.00 C ATOM 839 CG PHE A 58 2.937 -8.313 -0.559 1.00 0.00 C ATOM 840 CD1 PHE A 58 1.760 -8.170 0.158 1.00 0.00 C ATOM 841 CD2 PHE A 58 2.872 -8.367 -1.942 1.00 0.00 C ATOM 842 CE1 PHE A 58 0.543 -8.081 -0.490 1.00 0.00 C ATOM 843 CE2 PHE A 58 1.657 -8.278 -2.596 1.00 0.00 C ATOM 844 CZ PHE A 58 0.492 -8.136 -1.869 1.00 0.00 C ATOM 0 H PHE A 58 5.963 -6.363 -0.204 1.00 0.00 H new ATOM 0 HA PHE A 58 3.604 -6.881 1.511 1.00 0.00 H new ATOM 0 HB2 PHE A 58 5.054 -8.479 -0.592 1.00 0.00 H new ATOM 0 HB3 PHE A 58 4.283 -9.330 0.732 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.794 -8.128 1.237 1.00 0.00 H new ATOM 0 HD2 PHE A 58 3.780 -8.480 -2.515 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.367 -7.969 0.081 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.619 -8.320 -3.675 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.458 -8.068 -2.378 1.00 0.00 H new ATOM 854 N VAL A 59 5.058 -7.391 3.440 1.00 0.00 N ATOM 855 CA VAL A 59 5.852 -7.754 4.607 1.00 0.00 C ATOM 856 C VAL A 59 4.964 -8.249 5.743 1.00 0.00 C ATOM 857 O VAL A 59 4.109 -7.517 6.240 1.00 0.00 O ATOM 858 CB VAL A 59 6.691 -6.563 5.108 1.00 0.00 C ATOM 859 CG1 VAL A 59 7.516 -6.963 6.322 1.00 0.00 C ATOM 860 CG2 VAL A 59 7.584 -6.035 3.996 1.00 0.00 C ATOM 0 H VAL A 59 4.178 -6.923 3.657 1.00 0.00 H new ATOM 0 HA VAL A 59 6.522 -8.556 4.297 1.00 0.00 H new ATOM 0 HB VAL A 59 6.013 -5.764 5.408 1.00 0.00 H new ATOM 0 HG11 VAL A 59 8.102 -6.109 6.661 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.851 -7.288 7.122 1.00 0.00 H new ATOM 0 HG13 VAL A 59 8.187 -7.779 6.053 1.00 0.00 H new ATOM 0 HG21 VAL A 59 8.169 -5.194 4.368 1.00 0.00 H new ATOM 0 HG22 VAL A 59 8.256 -6.826 3.663 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.967 -5.706 3.159 1.00 0.00 H new ATOM 870 N GLU A 60 5.174 -9.498 6.149 1.00 0.00 N ATOM 871 CA GLU A 60 4.392 -10.091 7.227 1.00 0.00 C ATOM 872 C GLU A 60 2.899 -10.023 6.917 1.00 0.00 C ATOM 873 O GLU A 60 2.083 -9.751 7.798 1.00 0.00 O ATOM 874 CB GLU A 60 4.682 -9.379 8.550 1.00 0.00 C ATOM 875 CG GLU A 60 6.117 -9.538 9.025 1.00 0.00 C ATOM 876 CD GLU A 60 6.394 -10.916 9.594 1.00 0.00 C ATOM 877 OE1 GLU A 60 5.946 -11.190 10.727 1.00 0.00 O ATOM 878 OE2 GLU A 60 7.058 -11.720 8.907 1.00 0.00 O ATOM 0 H GLU A 60 5.878 -10.117 5.748 1.00 0.00 H new ATOM 0 HA GLU A 60 4.680 -11.138 7.316 1.00 0.00 H new ATOM 0 HB2 GLU A 60 4.461 -8.318 8.438 1.00 0.00 H new ATOM 0 HB3 GLU A 60 4.010 -9.766 9.316 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.794 -9.350 8.192 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.330 -8.786 9.785 1.00 0.00 H new ATOM 885 N ASP A 61 2.550 -10.271 5.659 1.00 0.00 N ATOM 886 CA ASP A 61 1.156 -10.239 5.232 1.00 0.00 C ATOM 887 C ASP A 61 0.567 -8.843 5.406 1.00 0.00 C ATOM 888 O ASP A 61 -0.623 -8.691 5.680 1.00 0.00 O ATOM 889 CB ASP A 61 0.334 -11.256 6.025 1.00 0.00 C ATOM 890 CG ASP A 61 -1.005 -11.549 5.376 1.00 0.00 C ATOM 891 OD1 ASP A 61 -1.013 -12.046 4.231 1.00 0.00 O ATOM 892 OD2 ASP A 61 -2.045 -11.280 6.014 1.00 0.00 O ATOM 0 H ASP A 61 3.213 -10.496 4.917 1.00 0.00 H new ATOM 0 HA ASP A 61 1.119 -10.500 4.174 1.00 0.00 H new ATOM 0 HB2 ASP A 61 0.900 -12.183 6.118 1.00 0.00 H new ATOM 0 HB3 ASP A 61 0.171 -10.879 7.035 1.00 0.00 H new ATOM 897 N GLN A 62 1.409 -7.826 5.247 1.00 0.00 N ATOM 898 CA GLN A 62 0.971 -6.443 5.388 1.00 0.00 C ATOM 899 C GLN A 62 1.478 -5.590 4.230 1.00 0.00 C ATOM 900 O GLN A 62 2.246 -6.060 3.391 1.00 0.00 O ATOM 901 CB GLN A 62 1.461 -5.864 6.716 1.00 0.00 C ATOM 902 CG GLN A 62 0.547 -6.176 7.891 1.00 0.00 C ATOM 903 CD GLN A 62 1.297 -6.274 9.204 1.00 0.00 C ATOM 904 OE1 GLN A 62 2.237 -7.058 9.339 1.00 0.00 O ATOM 905 NE2 GLN A 62 0.885 -5.476 10.183 1.00 0.00 N ATOM 0 H GLN A 62 2.398 -7.935 5.021 1.00 0.00 H new ATOM 0 HA GLN A 62 -0.119 -6.431 5.374 1.00 0.00 H new ATOM 0 HB2 GLN A 62 2.457 -6.254 6.927 1.00 0.00 H new ATOM 0 HB3 GLN A 62 1.557 -4.783 6.618 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -0.215 -5.401 7.969 1.00 0.00 H new ATOM 0 HG3 GLN A 62 0.028 -7.116 7.703 1.00 0.00 H new ATOM 0 HE21 GLN A 62 0.102 -4.841 10.028 1.00 0.00 H new ATOM 0 HE22 GLN A 62 1.352 -5.498 11.090 1.00 0.00 H new ATOM 914 N ILE A 63 1.043 -4.335 4.191 1.00 0.00 N ATOM 915 CA ILE A 63 1.454 -3.417 3.136 1.00 0.00 C ATOM 916 C ILE A 63 2.097 -2.163 3.719 1.00 0.00 C ATOM 917 O ILE A 63 1.643 -1.634 4.734 1.00 0.00 O ATOM 918 CB ILE A 63 0.262 -3.006 2.252 1.00 0.00 C ATOM 919 CG1 ILE A 63 -0.826 -2.344 3.100 1.00 0.00 C ATOM 920 CG2 ILE A 63 -0.294 -4.217 1.517 1.00 0.00 C ATOM 921 CD1 ILE A 63 -1.720 -1.411 2.314 1.00 0.00 C ATOM 0 H ILE A 63 0.406 -3.931 4.878 1.00 0.00 H new ATOM 0 HA ILE A 63 2.184 -3.946 2.524 1.00 0.00 H new ATOM 0 HB ILE A 63 0.608 -2.284 1.513 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.439 -3.119 3.560 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.355 -1.787 3.910 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -1.136 -3.911 0.896 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.484 -4.649 0.887 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.628 -4.960 2.241 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -2.468 -0.978 2.978 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.119 -0.614 1.876 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.219 -1.968 1.521 1.00 0.00 H new ATOM 933 N TYR A 64 3.154 -1.690 3.068 1.00 0.00 N ATOM 934 CA TYR A 64 3.860 -0.498 3.522 1.00 0.00 C ATOM 935 C TYR A 64 4.447 0.270 2.341 1.00 0.00 C ATOM 936 O TYR A 64 4.375 -0.178 1.196 1.00 0.00 O ATOM 937 CB TYR A 64 4.973 -0.879 4.500 1.00 0.00 C ATOM 938 CG TYR A 64 4.498 -1.735 5.652 1.00 0.00 C ATOM 939 CD1 TYR A 64 3.965 -1.158 6.798 1.00 0.00 C ATOM 940 CD2 TYR A 64 4.584 -3.121 5.596 1.00 0.00 C ATOM 941 CE1 TYR A 64 3.530 -1.937 7.854 1.00 0.00 C ATOM 942 CE2 TYR A 64 4.151 -3.907 6.646 1.00 0.00 C ATOM 943 CZ TYR A 64 3.625 -3.310 7.773 1.00 0.00 C ATOM 944 OH TYR A 64 3.194 -4.090 8.822 1.00 0.00 O ATOM 0 H TYR A 64 3.541 -2.114 2.225 1.00 0.00 H new ATOM 0 HA TYR A 64 3.143 0.146 4.031 1.00 0.00 H new ATOM 0 HB2 TYR A 64 5.754 -1.413 3.959 1.00 0.00 H new ATOM 0 HB3 TYR A 64 5.425 0.031 4.896 1.00 0.00 H new ATOM 0 HD1 TYR A 64 3.889 -0.083 6.865 1.00 0.00 H new ATOM 0 HD2 TYR A 64 4.997 -3.592 4.716 1.00 0.00 H new ATOM 0 HE1 TYR A 64 3.118 -1.472 8.738 1.00 0.00 H new ATOM 0 HE2 TYR A 64 4.224 -4.983 6.585 1.00 0.00 H new ATOM 0 HH TYR A 64 2.463 -3.635 9.289 1.00 0.00 H new ATOM 954 N CYS A 65 5.030 1.429 2.628 1.00 0.00 N ATOM 955 CA CYS A 65 5.631 2.261 1.592 1.00 0.00 C ATOM 956 C CYS A 65 7.127 1.984 1.472 1.00 0.00 C ATOM 957 O CYS A 65 7.813 1.782 2.473 1.00 0.00 O ATOM 958 CB CYS A 65 5.398 3.741 1.899 1.00 0.00 C ATOM 959 SG CYS A 65 6.088 4.287 3.494 1.00 0.00 S ATOM 0 H CYS A 65 5.099 1.814 3.570 1.00 0.00 H new ATOM 0 HA CYS A 65 5.157 2.015 0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 65 5.837 4.340 1.101 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.326 3.938 1.892 1.00 0.00 H new ATOM 0 HG CYS A 65 5.149 4.833 4.209 1.00 0.00 H new ATOM 964 N GLU A 66 7.624 1.976 0.239 1.00 0.00 N ATOM 965 CA GLU A 66 9.038 1.724 -0.012 1.00 0.00 C ATOM 966 C GLU A 66 9.899 2.284 1.117 1.00 0.00 C ATOM 967 O GLU A 66 10.869 1.656 1.544 1.00 0.00 O ATOM 968 CB GLU A 66 9.461 2.342 -1.346 1.00 0.00 C ATOM 969 CG GLU A 66 10.952 2.240 -1.619 1.00 0.00 C ATOM 970 CD GLU A 66 11.377 3.034 -2.838 1.00 0.00 C ATOM 971 OE1 GLU A 66 10.867 4.160 -3.021 1.00 0.00 O ATOM 972 OE2 GLU A 66 12.220 2.531 -3.610 1.00 0.00 O ATOM 0 H GLU A 66 7.069 2.141 -0.601 1.00 0.00 H new ATOM 0 HA GLU A 66 9.186 0.645 -0.058 1.00 0.00 H new ATOM 0 HB2 GLU A 66 8.918 1.850 -2.153 1.00 0.00 H new ATOM 0 HB3 GLU A 66 9.169 3.392 -1.359 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.502 2.596 -0.748 1.00 0.00 H new ATOM 0 HG3 GLU A 66 11.221 1.193 -1.760 1.00 0.00 H new ATOM 979 N LYS A 67 9.539 3.470 1.595 1.00 0.00 N ATOM 980 CA LYS A 67 10.276 4.116 2.674 1.00 0.00 C ATOM 981 C LYS A 67 10.321 3.226 3.912 1.00 0.00 C ATOM 982 O LYS A 67 11.386 3.001 4.488 1.00 0.00 O ATOM 983 CB LYS A 67 9.635 5.461 3.023 1.00 0.00 C ATOM 984 CG LYS A 67 10.290 6.160 4.203 1.00 0.00 C ATOM 985 CD LYS A 67 9.356 7.177 4.837 1.00 0.00 C ATOM 986 CE LYS A 67 9.405 8.510 4.107 1.00 0.00 C ATOM 987 NZ LYS A 67 8.635 9.564 4.823 1.00 0.00 N ATOM 0 H LYS A 67 8.740 4.004 1.252 1.00 0.00 H new ATOM 0 HA LYS A 67 11.297 4.285 2.332 1.00 0.00 H new ATOM 0 HB2 LYS A 67 9.684 6.114 2.152 1.00 0.00 H new ATOM 0 HB3 LYS A 67 8.579 5.304 3.245 1.00 0.00 H new ATOM 0 HG2 LYS A 67 10.584 5.420 4.948 1.00 0.00 H new ATOM 0 HG3 LYS A 67 11.201 6.658 3.872 1.00 0.00 H new ATOM 0 HD2 LYS A 67 8.336 6.792 4.826 1.00 0.00 H new ATOM 0 HD3 LYS A 67 9.630 7.323 5.882 1.00 0.00 H new ATOM 0 HE2 LYS A 67 10.442 8.828 4.000 1.00 0.00 H new ATOM 0 HE3 LYS A 67 9.004 8.388 3.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 8.693 10.457 4.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 7.640 9.273 4.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 9.033 9.699 5.774 1.00 0.00 H new ATOM 1001 N HIS A 68 9.159 2.722 4.315 1.00 0.00 N ATOM 1002 CA HIS A 68 9.067 1.854 5.484 1.00 0.00 C ATOM 1003 C HIS A 68 9.436 0.418 5.125 1.00 0.00 C ATOM 1004 O HIS A 68 10.292 -0.192 5.766 1.00 0.00 O ATOM 1005 CB HIS A 68 7.655 1.899 6.069 1.00 0.00 C ATOM 1006 CG HIS A 68 7.435 3.037 7.017 1.00 0.00 C ATOM 1007 ND1 HIS A 68 6.267 3.770 7.055 1.00 0.00 N ATOM 1008 CD2 HIS A 68 8.241 3.568 7.966 1.00 0.00 C ATOM 1009 CE1 HIS A 68 6.365 4.702 7.986 1.00 0.00 C ATOM 1010 NE2 HIS A 68 7.554 4.601 8.554 1.00 0.00 N ATOM 0 H HIS A 68 8.269 2.899 3.850 1.00 0.00 H new ATOM 0 HA HIS A 68 9.773 2.216 6.231 1.00 0.00 H new ATOM 0 HB2 HIS A 68 6.935 1.972 5.254 1.00 0.00 H new ATOM 0 HB3 HIS A 68 7.456 0.961 6.588 1.00 0.00 H new ATOM 0 HD2 HIS A 68 9.239 3.240 8.215 1.00 0.00 H new ATOM 0 HE1 HIS A 68 5.603 5.424 8.240 1.00 0.00 H new ATOM 0 HE2 HIS A 68 7.904 5.194 9.307 1.00 0.00 H new ATOM 1018 N ALA A 69 8.785 -0.116 4.097 1.00 0.00 N ATOM 1019 CA ALA A 69 9.046 -1.480 3.652 1.00 0.00 C ATOM 1020 C ALA A 69 10.543 -1.766 3.608 1.00 0.00 C ATOM 1021 O ALA A 69 11.020 -2.722 4.219 1.00 0.00 O ATOM 1022 CB ALA A 69 8.421 -1.718 2.286 1.00 0.00 C ATOM 0 H ALA A 69 8.073 0.375 3.556 1.00 0.00 H new ATOM 0 HA ALA A 69 8.593 -2.163 4.371 1.00 0.00 H new ATOM 0 HB1 ALA A 69 8.624 -2.740 1.966 1.00 0.00 H new ATOM 0 HB2 ALA A 69 7.344 -1.564 2.347 1.00 0.00 H new ATOM 0 HB3 ALA A 69 8.847 -1.021 1.564 1.00 0.00 H new ATOM 1028 N ARG A 70 11.279 -0.931 2.882 1.00 0.00 N ATOM 1029 CA ARG A 70 12.722 -1.096 2.757 1.00 0.00 C ATOM 1030 C ARG A 70 13.376 -1.227 4.130 1.00 0.00 C ATOM 1031 O ARG A 70 14.354 -1.955 4.294 1.00 0.00 O ATOM 1032 CB ARG A 70 13.329 0.089 2.003 1.00 0.00 C ATOM 1033 CG ARG A 70 13.534 1.321 2.869 1.00 0.00 C ATOM 1034 CD ARG A 70 14.372 2.370 2.155 1.00 0.00 C ATOM 1035 NE ARG A 70 15.794 2.234 2.459 1.00 0.00 N ATOM 1036 CZ ARG A 70 16.378 2.794 3.512 1.00 0.00 C ATOM 1037 NH1 ARG A 70 15.666 3.526 4.358 1.00 0.00 N ATOM 1038 NH2 ARG A 70 17.678 2.624 3.720 1.00 0.00 N ATOM 0 H ARG A 70 10.900 -0.134 2.372 1.00 0.00 H new ATOM 0 HA ARG A 70 12.910 -2.011 2.195 1.00 0.00 H new ATOM 0 HB2 ARG A 70 14.288 -0.212 1.582 1.00 0.00 H new ATOM 0 HB3 ARG A 70 12.680 0.347 1.166 1.00 0.00 H new ATOM 0 HG2 ARG A 70 12.566 1.746 3.134 1.00 0.00 H new ATOM 0 HG3 ARG A 70 14.023 1.035 3.800 1.00 0.00 H new ATOM 0 HD2 ARG A 70 14.221 2.283 1.079 1.00 0.00 H new ATOM 0 HD3 ARG A 70 14.033 3.364 2.445 1.00 0.00 H new ATOM 0 HE ARG A 70 16.371 1.678 1.827 1.00 0.00 H new ATOM 0 HH11 ARG A 70 14.667 3.660 4.201 1.00 0.00 H new ATOM 0 HH12 ARG A 70 16.117 3.955 5.166 1.00 0.00 H new ATOM 0 HH21 ARG A 70 18.229 2.063 3.071 1.00 0.00 H new ATOM 0 HH22 ARG A 70 18.126 3.055 4.529 1.00 0.00 H new ATOM 1052 N GLU A 71 12.827 -0.518 5.111 1.00 0.00 N ATOM 1053 CA GLU A 71 13.357 -0.555 6.469 1.00 0.00 C ATOM 1054 C GLU A 71 13.035 -1.886 7.143 1.00 0.00 C ATOM 1055 O GLU A 71 13.800 -2.373 7.975 1.00 0.00 O ATOM 1056 CB GLU A 71 12.786 0.599 7.295 1.00 0.00 C ATOM 1057 CG GLU A 71 13.207 1.971 6.796 1.00 0.00 C ATOM 1058 CD GLU A 71 12.530 3.099 7.550 1.00 0.00 C ATOM 1059 OE1 GLU A 71 11.434 2.871 8.102 1.00 0.00 O ATOM 1060 OE2 GLU A 71 13.098 4.211 7.589 1.00 0.00 O ATOM 0 H GLU A 71 12.016 0.089 4.991 1.00 0.00 H new ATOM 0 HA GLU A 71 14.440 -0.449 6.411 1.00 0.00 H new ATOM 0 HB2 GLU A 71 11.698 0.537 7.287 1.00 0.00 H new ATOM 0 HB3 GLU A 71 13.104 0.485 8.331 1.00 0.00 H new ATOM 0 HG2 GLU A 71 14.288 2.072 6.892 1.00 0.00 H new ATOM 0 HG3 GLU A 71 12.972 2.056 5.735 1.00 0.00 H new ATOM 1067 N ARG A 72 11.897 -2.467 6.777 1.00 0.00 N ATOM 1068 CA ARG A 72 11.472 -3.740 7.347 1.00 0.00 C ATOM 1069 C ARG A 72 12.307 -4.890 6.792 1.00 0.00 C ATOM 1070 O ARG A 72 12.812 -5.724 7.544 1.00 0.00 O ATOM 1071 CB ARG A 72 9.990 -3.984 7.055 1.00 0.00 C ATOM 1072 CG ARG A 72 9.054 -3.171 7.934 1.00 0.00 C ATOM 1073 CD ARG A 72 7.613 -3.276 7.460 1.00 0.00 C ATOM 1074 NE ARG A 72 6.902 -4.374 8.109 1.00 0.00 N ATOM 1075 CZ ARG A 72 6.438 -4.317 9.352 1.00 0.00 C ATOM 1076 NH1 ARG A 72 6.608 -3.221 10.077 1.00 0.00 N ATOM 1077 NH2 ARG A 72 5.801 -5.359 9.872 1.00 0.00 N ATOM 0 H ARG A 72 11.253 -2.077 6.089 1.00 0.00 H new ATOM 0 HA ARG A 72 11.620 -3.694 8.426 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.791 -3.747 6.010 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.772 -5.043 7.189 1.00 0.00 H new ATOM 0 HG2 ARG A 72 9.126 -3.520 8.964 1.00 0.00 H new ATOM 0 HG3 ARG A 72 9.365 -2.126 7.929 1.00 0.00 H new ATOM 0 HD2 ARG A 72 7.095 -2.339 7.663 1.00 0.00 H new ATOM 0 HD3 ARG A 72 7.596 -3.422 6.380 1.00 0.00 H new ATOM 0 HE ARG A 72 6.754 -5.232 7.578 1.00 0.00 H new ATOM 0 HH11 ARG A 72 7.096 -2.418 9.681 1.00 0.00 H new ATOM 0 HH12 ARG A 72 6.250 -3.180 11.031 1.00 0.00 H new ATOM 0 HH21 ARG A 72 5.668 -6.204 9.317 1.00 0.00 H new ATOM 0 HH22 ARG A 72 5.445 -5.315 10.827 1.00 0.00 H new ATOM 1091 N VAL A 73 12.448 -4.929 5.471 1.00 0.00 N ATOM 1092 CA VAL A 73 13.221 -5.976 4.814 1.00 0.00 C ATOM 1093 C VAL A 73 14.435 -6.367 5.649 1.00 0.00 C ATOM 1094 O VAL A 73 14.875 -7.517 5.623 1.00 0.00 O ATOM 1095 CB VAL A 73 13.694 -5.532 3.417 1.00 0.00 C ATOM 1096 CG1 VAL A 73 12.722 -4.528 2.818 1.00 0.00 C ATOM 1097 CG2 VAL A 73 15.098 -4.949 3.491 1.00 0.00 C ATOM 0 H VAL A 73 12.036 -4.247 4.834 1.00 0.00 H new ATOM 0 HA VAL A 73 12.562 -6.838 4.709 1.00 0.00 H new ATOM 0 HB VAL A 73 13.722 -6.406 2.767 1.00 0.00 H new ATOM 0 HG11 VAL A 73 13.073 -4.226 1.831 1.00 0.00 H new ATOM 0 HG12 VAL A 73 11.736 -4.985 2.729 1.00 0.00 H new ATOM 0 HG13 VAL A 73 12.659 -3.653 3.464 1.00 0.00 H new ATOM 0 HG21 VAL A 73 15.417 -4.640 2.495 1.00 0.00 H new ATOM 0 HG22 VAL A 73 15.099 -4.086 4.156 1.00 0.00 H new ATOM 0 HG23 VAL A 73 15.785 -5.703 3.875 1.00 0.00 H new