USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=15 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 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 53 GLN : amide:sc= -0.0623 K(o=-0.062,f=-1.5!) USER MOD Set 2.1: A 44 CYS SG : rot -150:sc= 0.228 USER MOD Set 2.2: A 47 CYS SG : rot 180:sc= 0.235 USER MOD Set 2.3: A 65 CYS SG : rot -71:sc= 0.727 USER MOD Set 2.4: A 68 HIS : no HD1:sc= -3.79! C(o=-2.6!,f=-3.9!) USER MOD Set 3.1: A 42 TYR OH : rot 44:sc= 0.671 USER MOD Set 3.2: A 56 HIS : no HD1:sc= -0.443 K(o=0.23,f=-7.3!) USER MOD Set 4.1: A 18 CYS SG : rot 160:sc= 0.563 USER MOD Set 4.2: A 21 CYS SG : rot -35:sc= 1.89 USER MOD Set 4.3: A 23 THR OG1 : rot -79:sc= 0.115 USER MOD Set 4.4: A 38 HIS : no HE2:sc= -3.02! K(o=-0.62!,f=-2.9) USER MOD Set 4.5: A 41 CYS SG : rot -160:sc= -0.166 USER MOD Single : A 17 MET CE :methyl 156:sc=-0.000464 (180deg=-0.495) USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= -0.163 (180deg=-0.365) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HD1:sc= -3.03! C(o=-3!,f=-3.8!) USER MOD Single : A 45 THR OG1 : rot 103:sc= 0.538 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -1.84 K(o=-1.8,f=-5.9!) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 GLN : amide:sc= -1.16 K(o=-1.2,f=-2.1) USER MOD Single : A 64 TYR OH : rot 30:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 159:sc= 0 (180deg=-0.189) USER MOD ----------------------------------------------------------------- ATOM 185 N PRO A 16 -15.866 -7.962 -2.311 1.00 0.00 N ATOM 186 CA PRO A 16 -14.517 -8.153 -1.771 1.00 0.00 C ATOM 187 C PRO A 16 -14.229 -7.231 -0.591 1.00 0.00 C ATOM 188 O PRO A 16 -13.933 -6.051 -0.772 1.00 0.00 O ATOM 189 CB PRO A 16 -13.609 -7.808 -2.954 1.00 0.00 C ATOM 190 CG PRO A 16 -14.421 -6.888 -3.799 1.00 0.00 C ATOM 191 CD PRO A 16 -15.848 -7.334 -3.643 1.00 0.00 C ATOM 0 HA PRO A 16 -14.372 -9.162 -1.385 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.688 -7.330 -2.620 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -13.321 -8.703 -3.506 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -14.298 -5.853 -3.479 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -14.108 -6.938 -4.842 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -16.540 -6.494 -3.700 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -16.136 -8.038 -4.423 1.00 0.00 H new ATOM 199 N MET A 17 -14.317 -7.778 0.617 1.00 0.00 N ATOM 200 CA MET A 17 -14.063 -7.004 1.826 1.00 0.00 C ATOM 201 C MET A 17 -12.634 -6.473 1.842 1.00 0.00 C ATOM 202 O MET A 17 -11.680 -7.221 1.621 1.00 0.00 O ATOM 203 CB MET A 17 -14.316 -7.861 3.068 1.00 0.00 C ATOM 204 CG MET A 17 -15.732 -7.746 3.608 1.00 0.00 C ATOM 205 SD MET A 17 -15.889 -8.381 5.288 1.00 0.00 S ATOM 206 CE MET A 17 -16.886 -7.099 6.043 1.00 0.00 C ATOM 0 H MET A 17 -14.562 -8.754 0.784 1.00 0.00 H new ATOM 0 HA MET A 17 -14.746 -6.155 1.834 1.00 0.00 H new ATOM 0 HB2 MET A 17 -14.111 -8.904 2.827 1.00 0.00 H new ATOM 0 HB3 MET A 17 -13.613 -7.570 3.849 1.00 0.00 H new ATOM 0 HG2 MET A 17 -16.040 -6.701 3.589 1.00 0.00 H new ATOM 0 HG3 MET A 17 -16.412 -8.291 2.953 1.00 0.00 H new ATOM 0 HE1 MET A 17 -17.418 -7.510 6.901 1.00 0.00 H new ATOM 0 HE2 MET A 17 -16.242 -6.284 6.372 1.00 0.00 H new ATOM 0 HE3 MET A 17 -17.606 -6.722 5.316 1.00 0.00 H new ATOM 216 N CYS A 18 -12.491 -5.179 2.105 1.00 0.00 N ATOM 217 CA CYS A 18 -11.177 -4.547 2.150 1.00 0.00 C ATOM 218 C CYS A 18 -10.237 -5.312 3.076 1.00 0.00 C ATOM 219 O CYS A 18 -10.680 -6.031 3.972 1.00 0.00 O ATOM 220 CB CYS A 18 -11.302 -3.096 2.617 1.00 0.00 C ATOM 221 SG CYS A 18 -9.744 -2.154 2.543 1.00 0.00 S ATOM 0 H CYS A 18 -13.269 -4.546 2.290 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.759 -4.563 1.143 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.049 -2.591 2.004 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.672 -3.086 3.642 1.00 0.00 H new ATOM 0 HG CYS A 18 -10.007 -0.881 2.538 1.00 0.00 H new ATOM 226 N ASP A 19 -8.937 -5.152 2.854 1.00 0.00 N ATOM 227 CA ASP A 19 -7.933 -5.826 3.670 1.00 0.00 C ATOM 228 C ASP A 19 -7.417 -4.903 4.769 1.00 0.00 C ATOM 229 O ASP A 19 -7.183 -5.335 5.898 1.00 0.00 O ATOM 230 CB ASP A 19 -6.770 -6.300 2.797 1.00 0.00 C ATOM 231 CG ASP A 19 -6.961 -7.718 2.297 1.00 0.00 C ATOM 232 OD1 ASP A 19 -7.953 -7.966 1.580 1.00 0.00 O ATOM 233 OD2 ASP A 19 -6.120 -8.581 2.625 1.00 0.00 O ATOM 0 H ASP A 19 -8.553 -4.562 2.116 1.00 0.00 H new ATOM 0 HA ASP A 19 -8.402 -6.691 4.138 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.662 -5.629 1.945 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -5.843 -6.241 3.368 1.00 0.00 H new ATOM 238 N LYS A 20 -7.241 -3.630 4.432 1.00 0.00 N ATOM 239 CA LYS A 20 -6.753 -2.645 5.389 1.00 0.00 C ATOM 240 C LYS A 20 -7.757 -2.439 6.519 1.00 0.00 C ATOM 241 O LYS A 20 -7.498 -2.801 7.667 1.00 0.00 O ATOM 242 CB LYS A 20 -6.480 -1.313 4.687 1.00 0.00 C ATOM 243 CG LYS A 20 -5.884 -0.255 5.600 1.00 0.00 C ATOM 244 CD LYS A 20 -6.961 0.625 6.211 1.00 0.00 C ATOM 245 CE LYS A 20 -6.414 1.993 6.590 1.00 0.00 C ATOM 246 NZ LYS A 20 -6.639 2.998 5.515 1.00 0.00 N ATOM 0 H LYS A 20 -7.429 -3.256 3.502 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.824 -3.021 5.817 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.801 -1.485 3.852 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.412 -0.935 4.267 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.314 -0.737 6.394 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.185 0.362 5.035 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.781 0.743 5.503 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.372 0.138 7.096 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -6.890 2.332 7.510 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.346 1.913 6.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.409 3.947 5.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.030 2.778 4.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.636 2.972 5.219 1.00 0.00 H new ATOM 260 N CYS A 21 -8.905 -1.859 6.185 1.00 0.00 N ATOM 261 CA CYS A 21 -9.950 -1.606 7.171 1.00 0.00 C ATOM 262 C CYS A 21 -10.790 -2.857 7.405 1.00 0.00 C ATOM 263 O CYS A 21 -10.953 -3.305 8.539 1.00 0.00 O ATOM 264 CB CYS A 21 -10.846 -0.455 6.711 1.00 0.00 C ATOM 265 SG CYS A 21 -11.405 -0.592 4.982 1.00 0.00 S ATOM 0 H CYS A 21 -9.136 -1.555 5.239 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.470 -1.331 8.110 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.720 -0.407 7.361 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.305 0.483 6.833 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.464 -1.128 4.263 1.00 0.00 H new ATOM 270 N GLY A 22 -11.322 -3.418 6.323 1.00 0.00 N ATOM 271 CA GLY A 22 -12.140 -4.612 6.431 1.00 0.00 C ATOM 272 C GLY A 22 -13.616 -4.323 6.243 1.00 0.00 C ATOM 273 O GLY A 22 -14.412 -4.487 7.169 1.00 0.00 O ATOM 0 H GLY A 22 -11.201 -3.067 5.373 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.817 -5.338 5.685 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.984 -5.068 7.409 1.00 0.00 H new ATOM 277 N THR A 23 -13.984 -3.891 5.041 1.00 0.00 N ATOM 278 CA THR A 23 -15.374 -3.576 4.735 1.00 0.00 C ATOM 279 C THR A 23 -15.718 -3.946 3.297 1.00 0.00 C ATOM 280 O THR A 23 -14.880 -3.843 2.402 1.00 0.00 O ATOM 281 CB THR A 23 -15.672 -2.080 4.954 1.00 0.00 C ATOM 282 OG1 THR A 23 -14.791 -1.283 4.154 1.00 0.00 O ATOM 283 CG2 THR A 23 -15.514 -1.705 6.419 1.00 0.00 C ATOM 0 H THR A 23 -13.339 -3.751 4.263 1.00 0.00 H new ATOM 0 HA THR A 23 -15.989 -4.165 5.415 1.00 0.00 H new ATOM 0 HB THR A 23 -16.703 -1.890 4.657 1.00 0.00 H new ATOM 0 HG1 THR A 23 -13.917 -1.220 4.593 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.730 -0.644 6.548 1.00 0.00 H new ATOM 0 HG22 THR A 23 -16.207 -2.292 7.022 1.00 0.00 H new ATOM 0 HG23 THR A 23 -14.492 -1.909 6.739 1.00 0.00 H new ATOM 291 N GLY A 24 -16.957 -4.376 3.082 1.00 0.00 N ATOM 292 CA GLY A 24 -17.390 -4.755 1.749 1.00 0.00 C ATOM 293 C GLY A 24 -17.164 -3.654 0.732 1.00 0.00 C ATOM 294 O GLY A 24 -17.801 -2.602 0.793 1.00 0.00 O ATOM 0 H GLY A 24 -17.669 -4.469 3.806 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -16.853 -5.650 1.436 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.449 -5.011 1.773 1.00 0.00 H new ATOM 298 N ILE A 25 -16.253 -3.896 -0.206 1.00 0.00 N ATOM 299 CA ILE A 25 -15.944 -2.916 -1.240 1.00 0.00 C ATOM 300 C ILE A 25 -17.055 -2.848 -2.282 1.00 0.00 C ATOM 301 O ILE A 25 -17.777 -3.821 -2.500 1.00 0.00 O ATOM 302 CB ILE A 25 -14.614 -3.242 -1.945 1.00 0.00 C ATOM 303 CG1 ILE A 25 -13.482 -3.348 -0.920 1.00 0.00 C ATOM 304 CG2 ILE A 25 -14.294 -2.182 -2.988 1.00 0.00 C ATOM 305 CD1 ILE A 25 -12.218 -3.964 -1.479 1.00 0.00 C ATOM 0 H ILE A 25 -15.717 -4.761 -0.271 1.00 0.00 H new ATOM 0 HA ILE A 25 -15.855 -1.950 -0.743 1.00 0.00 H new ATOM 0 HB ILE A 25 -14.713 -4.203 -2.451 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -13.254 -2.353 -0.538 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -13.824 -3.944 -0.073 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -13.351 -2.426 -3.478 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -15.091 -2.150 -3.731 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -14.210 -1.209 -2.504 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.459 -4.008 -0.698 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.431 -4.972 -1.835 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -11.853 -3.356 -2.307 1.00 0.00 H new ATOM 317 N VAL A 26 -17.186 -1.692 -2.925 1.00 0.00 N ATOM 318 CA VAL A 26 -18.207 -1.498 -3.948 1.00 0.00 C ATOM 319 C VAL A 26 -17.759 -0.473 -4.984 1.00 0.00 C ATOM 320 O VAL A 26 -17.382 0.647 -4.642 1.00 0.00 O ATOM 321 CB VAL A 26 -19.540 -1.036 -3.329 1.00 0.00 C ATOM 322 CG1 VAL A 26 -19.389 0.340 -2.699 1.00 0.00 C ATOM 323 CG2 VAL A 26 -20.641 -1.033 -4.378 1.00 0.00 C ATOM 0 H VAL A 26 -16.598 -0.876 -2.756 1.00 0.00 H new ATOM 0 HA VAL A 26 -18.355 -2.462 -4.435 1.00 0.00 H new ATOM 0 HB VAL A 26 -19.819 -1.739 -2.544 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -20.341 0.649 -2.267 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -18.631 0.301 -1.916 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -19.086 1.058 -3.461 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -21.576 -0.704 -3.924 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -20.372 -0.353 -5.186 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -20.766 -2.040 -4.777 1.00 0.00 H new ATOM 333 N GLY A 27 -17.803 -0.865 -6.254 1.00 0.00 N ATOM 334 CA GLY A 27 -17.399 0.031 -7.321 1.00 0.00 C ATOM 335 C GLY A 27 -15.899 0.031 -7.542 1.00 0.00 C ATOM 336 O GLY A 27 -15.267 -1.025 -7.562 1.00 0.00 O ATOM 0 H GLY A 27 -18.111 -1.787 -6.562 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.899 -0.260 -8.245 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.728 1.043 -7.086 1.00 0.00 H new ATOM 340 N VAL A 28 -15.328 1.219 -7.709 1.00 0.00 N ATOM 341 CA VAL A 28 -13.893 1.353 -7.930 1.00 0.00 C ATOM 342 C VAL A 28 -13.102 0.838 -6.732 1.00 0.00 C ATOM 343 O VAL A 28 -13.486 1.053 -5.582 1.00 0.00 O ATOM 344 CB VAL A 28 -13.500 2.818 -8.199 1.00 0.00 C ATOM 345 CG1 VAL A 28 -13.945 3.710 -7.049 1.00 0.00 C ATOM 346 CG2 VAL A 28 -12.000 2.935 -8.425 1.00 0.00 C ATOM 0 H VAL A 28 -15.837 2.103 -7.696 1.00 0.00 H new ATOM 0 HA VAL A 28 -13.651 0.753 -8.807 1.00 0.00 H new ATOM 0 HB VAL A 28 -14.008 3.151 -9.104 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -13.659 4.741 -7.257 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -15.028 3.649 -6.939 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -13.468 3.380 -6.127 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.741 3.977 -8.614 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.470 2.584 -7.540 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -11.713 2.329 -9.284 1.00 0.00 H new ATOM 356 N PHE A 29 -11.995 0.157 -7.010 1.00 0.00 N ATOM 357 CA PHE A 29 -11.150 -0.390 -5.955 1.00 0.00 C ATOM 358 C PHE A 29 -9.808 -0.851 -6.518 1.00 0.00 C ATOM 359 O PHE A 29 -9.664 -1.052 -7.724 1.00 0.00 O ATOM 360 CB PHE A 29 -11.853 -1.559 -5.263 1.00 0.00 C ATOM 361 CG PHE A 29 -12.203 -2.685 -6.193 1.00 0.00 C ATOM 362 CD1 PHE A 29 -11.209 -3.461 -6.767 1.00 0.00 C ATOM 363 CD2 PHE A 29 -13.526 -2.967 -6.494 1.00 0.00 C ATOM 364 CE1 PHE A 29 -11.527 -4.498 -7.624 1.00 0.00 C ATOM 365 CE2 PHE A 29 -13.850 -4.003 -7.350 1.00 0.00 C ATOM 366 CZ PHE A 29 -12.850 -4.768 -7.916 1.00 0.00 C ATOM 0 H PHE A 29 -11.663 -0.029 -7.956 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.967 0.399 -5.225 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -11.210 -1.940 -4.470 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -12.764 -1.195 -4.788 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -10.173 -3.253 -6.542 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -14.312 -2.371 -6.055 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -10.743 -5.096 -8.064 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -14.885 -4.214 -7.576 1.00 0.00 H new ATOM 0 HZ PHE A 29 -13.102 -5.577 -8.586 1.00 0.00 H new ATOM 376 N VAL A 30 -8.828 -1.016 -5.635 1.00 0.00 N ATOM 377 CA VAL A 30 -7.498 -1.454 -6.042 1.00 0.00 C ATOM 378 C VAL A 30 -7.369 -2.970 -5.959 1.00 0.00 C ATOM 379 O VAL A 30 -7.199 -3.532 -4.877 1.00 0.00 O ATOM 380 CB VAL A 30 -6.404 -0.808 -5.171 1.00 0.00 C ATOM 381 CG1 VAL A 30 -5.026 -1.283 -5.605 1.00 0.00 C ATOM 382 CG2 VAL A 30 -6.499 0.709 -5.235 1.00 0.00 C ATOM 0 H VAL A 30 -8.930 -0.853 -4.633 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.363 -1.137 -7.076 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.559 -1.115 -4.137 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.266 -0.816 -4.978 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.966 -2.366 -5.502 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.857 -1.007 -6.646 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.719 1.149 -4.614 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.371 1.038 -6.266 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.476 1.028 -4.871 1.00 0.00 H new ATOM 392 N LYS A 31 -7.452 -3.629 -7.110 1.00 0.00 N ATOM 393 CA LYS A 31 -7.343 -5.082 -7.171 1.00 0.00 C ATOM 394 C LYS A 31 -5.889 -5.524 -7.039 1.00 0.00 C ATOM 395 O LYS A 31 -5.103 -5.397 -7.979 1.00 0.00 O ATOM 396 CB LYS A 31 -7.929 -5.604 -8.484 1.00 0.00 C ATOM 397 CG LYS A 31 -8.257 -7.087 -8.457 1.00 0.00 C ATOM 398 CD LYS A 31 -7.033 -7.934 -8.763 1.00 0.00 C ATOM 399 CE LYS A 31 -7.270 -9.398 -8.425 1.00 0.00 C ATOM 400 NZ LYS A 31 -8.017 -10.102 -9.504 1.00 0.00 N ATOM 0 H LYS A 31 -7.595 -3.179 -8.014 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.908 -5.499 -6.338 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.835 -5.044 -8.716 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -7.221 -5.412 -9.290 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.651 -7.356 -7.477 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -9.040 -7.301 -9.185 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.779 -7.840 -9.819 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -6.180 -7.562 -8.195 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -6.312 -9.893 -8.264 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.827 -9.470 -7.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -8.159 -11.097 -9.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.941 -9.645 -9.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.473 -10.056 -10.389 1.00 0.00 H new ATOM 414 N LEU A 32 -5.538 -6.046 -5.868 1.00 0.00 N ATOM 415 CA LEU A 32 -4.178 -6.509 -5.614 1.00 0.00 C ATOM 416 C LEU A 32 -3.974 -7.920 -6.156 1.00 0.00 C ATOM 417 O LEU A 32 -4.936 -8.622 -6.466 1.00 0.00 O ATOM 418 CB LEU A 32 -3.880 -6.477 -4.114 1.00 0.00 C ATOM 419 CG LEU A 32 -3.712 -5.091 -3.492 1.00 0.00 C ATOM 420 CD1 LEU A 32 -3.677 -5.187 -1.975 1.00 0.00 C ATOM 421 CD2 LEU A 32 -2.450 -4.420 -4.015 1.00 0.00 C ATOM 0 H LEU A 32 -6.176 -6.159 -5.080 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.489 -5.839 -6.129 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.687 -6.992 -3.593 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.969 -7.047 -3.933 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.569 -4.480 -3.777 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.557 -4.190 -1.550 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.609 -5.624 -1.617 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.840 -5.815 -1.669 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.347 -3.434 -3.561 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.582 -5.029 -3.761 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.516 -4.316 -5.098 1.00 0.00 H new ATOM 433 N ARG A 33 -2.714 -8.330 -6.264 1.00 0.00 N ATOM 434 CA ARG A 33 -2.383 -9.658 -6.766 1.00 0.00 C ATOM 435 C ARG A 33 -3.464 -10.667 -6.388 1.00 0.00 C ATOM 436 O ARG A 33 -4.277 -11.063 -7.223 1.00 0.00 O ATOM 437 CB ARG A 33 -1.031 -10.113 -6.216 1.00 0.00 C ATOM 438 CG ARG A 33 0.158 -9.507 -6.944 1.00 0.00 C ATOM 439 CD ARG A 33 1.476 -9.983 -6.352 1.00 0.00 C ATOM 440 NE ARG A 33 2.603 -9.721 -7.243 1.00 0.00 N ATOM 441 CZ ARG A 33 3.724 -10.432 -7.238 1.00 0.00 C ATOM 442 NH1 ARG A 33 3.868 -11.445 -6.394 1.00 0.00 N ATOM 443 NH2 ARG A 33 4.705 -10.132 -8.080 1.00 0.00 N ATOM 0 H ARG A 33 -1.906 -7.761 -6.011 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.325 -9.603 -7.853 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.971 -9.851 -5.160 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.970 -11.199 -6.279 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.114 -9.775 -8.000 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.104 -8.420 -6.888 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.645 -9.485 -5.397 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.416 -11.052 -6.148 1.00 0.00 H new ATOM 0 HE ARG A 33 2.525 -8.949 -7.905 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.116 -11.680 -5.746 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.731 -11.989 -6.393 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.598 -9.355 -8.732 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.566 -10.679 -8.075 1.00 0.00 H new ATOM 457 N ASP A 34 -3.465 -11.079 -5.125 1.00 0.00 N ATOM 458 CA ASP A 34 -4.445 -12.042 -4.636 1.00 0.00 C ATOM 459 C ASP A 34 -5.308 -11.428 -3.537 1.00 0.00 C ATOM 460 O ASP A 34 -6.036 -12.134 -2.840 1.00 0.00 O ATOM 461 CB ASP A 34 -3.743 -13.295 -4.110 1.00 0.00 C ATOM 462 CG ASP A 34 -3.121 -13.080 -2.745 1.00 0.00 C ATOM 463 OD1 ASP A 34 -2.292 -12.156 -2.610 1.00 0.00 O ATOM 464 OD2 ASP A 34 -3.462 -13.836 -1.811 1.00 0.00 O ATOM 0 H ASP A 34 -2.798 -10.761 -4.421 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.091 -12.320 -5.469 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -4.461 -14.114 -4.054 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.969 -13.597 -4.815 1.00 0.00 H new ATOM 469 N ARG A 35 -5.219 -10.111 -3.389 1.00 0.00 N ATOM 470 CA ARG A 35 -5.989 -9.403 -2.374 1.00 0.00 C ATOM 471 C ARG A 35 -6.746 -8.228 -2.987 1.00 0.00 C ATOM 472 O ARG A 35 -6.589 -7.924 -4.170 1.00 0.00 O ATOM 473 CB ARG A 35 -5.067 -8.903 -1.260 1.00 0.00 C ATOM 474 CG ARG A 35 -4.319 -10.016 -0.543 1.00 0.00 C ATOM 475 CD ARG A 35 -5.271 -10.925 0.219 1.00 0.00 C ATOM 476 NE ARG A 35 -4.564 -12.000 0.910 1.00 0.00 N ATOM 477 CZ ARG A 35 -5.127 -13.158 1.236 1.00 0.00 C ATOM 478 NH1 ARG A 35 -6.398 -13.390 0.936 1.00 0.00 N ATOM 479 NH2 ARG A 35 -4.419 -14.088 1.864 1.00 0.00 N ATOM 0 H ARG A 35 -4.621 -9.512 -3.959 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.713 -10.100 -1.952 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.344 -8.205 -1.684 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -5.658 -8.347 -0.533 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.755 -10.603 -1.268 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.596 -9.583 0.148 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.833 -10.336 0.944 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.995 -11.354 -0.473 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.585 -11.854 1.156 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.946 -12.678 0.453 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.827 -14.280 1.188 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.441 -13.914 2.097 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.852 -14.977 2.114 1.00 0.00 H new ATOM 493 N HIS A 36 -7.569 -7.572 -2.174 1.00 0.00 N ATOM 494 CA HIS A 36 -8.351 -6.431 -2.636 1.00 0.00 C ATOM 495 C HIS A 36 -8.410 -5.344 -1.567 1.00 0.00 C ATOM 496 O HIS A 36 -8.472 -5.637 -0.373 1.00 0.00 O ATOM 497 CB HIS A 36 -9.766 -6.873 -3.009 1.00 0.00 C ATOM 498 CG HIS A 36 -9.814 -7.803 -4.182 1.00 0.00 C ATOM 499 ND1 HIS A 36 -9.721 -9.173 -4.060 1.00 0.00 N ATOM 500 CD2 HIS A 36 -9.947 -7.552 -5.506 1.00 0.00 C ATOM 501 CE1 HIS A 36 -9.794 -9.725 -5.258 1.00 0.00 C ATOM 502 NE2 HIS A 36 -9.931 -8.763 -6.153 1.00 0.00 N ATOM 0 H HIS A 36 -7.711 -7.811 -1.193 1.00 0.00 H new ATOM 0 HA HIS A 36 -7.862 -6.021 -3.520 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -10.223 -7.362 -2.149 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -10.367 -5.991 -3.231 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -10.047 -6.581 -5.967 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -9.749 -10.783 -5.470 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -10.012 -8.898 -7.161 1.00 0.00 H new ATOM 511 N ARG A 37 -8.388 -4.089 -2.005 1.00 0.00 N ATOM 512 CA ARG A 37 -8.437 -2.959 -1.085 1.00 0.00 C ATOM 513 C ARG A 37 -9.123 -1.760 -1.733 1.00 0.00 C ATOM 514 O ARG A 37 -9.334 -1.733 -2.946 1.00 0.00 O ATOM 515 CB ARG A 37 -7.024 -2.573 -0.642 1.00 0.00 C ATOM 516 CG ARG A 37 -6.569 -3.279 0.625 1.00 0.00 C ATOM 517 CD ARG A 37 -5.522 -2.467 1.370 1.00 0.00 C ATOM 518 NE ARG A 37 -4.781 -3.280 2.331 1.00 0.00 N ATOM 519 CZ ARG A 37 -3.837 -4.148 1.986 1.00 0.00 C ATOM 520 NH1 ARG A 37 -3.521 -4.316 0.709 1.00 0.00 N ATOM 521 NH2 ARG A 37 -3.207 -4.851 2.918 1.00 0.00 N ATOM 0 H ARG A 37 -8.337 -3.830 -2.990 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.016 -3.259 -0.211 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -6.325 -2.802 -1.446 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.984 -1.496 -0.482 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.427 -3.452 1.275 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -6.160 -4.257 0.371 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.827 -2.028 0.654 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.007 -1.641 1.891 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.001 -3.175 3.322 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.003 -3.778 -0.011 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.796 -4.983 0.447 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.447 -4.725 3.901 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.482 -5.517 2.651 1.00 0.00 H new ATOM 535 N HIS A 38 -9.469 -0.770 -0.917 1.00 0.00 N ATOM 536 CA HIS A 38 -10.131 0.432 -1.410 1.00 0.00 C ATOM 537 C HIS A 38 -9.124 1.384 -2.049 1.00 0.00 C ATOM 538 O HIS A 38 -7.917 1.287 -1.830 1.00 0.00 O ATOM 539 CB HIS A 38 -10.868 1.139 -0.272 1.00 0.00 C ATOM 540 CG HIS A 38 -12.203 0.537 0.042 1.00 0.00 C ATOM 541 ND1 HIS A 38 -12.420 -0.290 1.124 1.00 0.00 N ATOM 542 CD2 HIS A 38 -13.395 0.647 -0.589 1.00 0.00 C ATOM 543 CE1 HIS A 38 -13.687 -0.664 1.143 1.00 0.00 C ATOM 544 NE2 HIS A 38 -14.300 -0.108 0.114 1.00 0.00 N ATOM 0 H HIS A 38 -9.302 -0.776 0.089 1.00 0.00 H new ATOM 0 HA HIS A 38 -10.854 0.132 -2.169 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -10.247 1.113 0.624 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -11.004 2.188 -0.535 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -11.713 -0.569 1.804 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -13.597 1.222 -1.481 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -14.143 -1.314 1.875 1.00 0.00 H new ATOM 552 N PRO A 39 -9.631 2.327 -2.857 1.00 0.00 N ATOM 553 CA PRO A 39 -8.793 3.314 -3.544 1.00 0.00 C ATOM 554 C PRO A 39 -8.185 4.329 -2.581 1.00 0.00 C ATOM 555 O PRO A 39 -7.316 5.114 -2.960 1.00 0.00 O ATOM 556 CB PRO A 39 -9.768 4.004 -4.501 1.00 0.00 C ATOM 557 CG PRO A 39 -11.106 3.829 -3.869 1.00 0.00 C ATOM 558 CD PRO A 39 -11.060 2.502 -3.164 1.00 0.00 C ATOM 0 HA PRO A 39 -7.942 2.849 -4.042 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -9.523 5.059 -4.623 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -9.736 3.552 -5.492 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -11.315 4.637 -3.167 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -11.897 3.845 -4.619 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -11.668 2.507 -2.259 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -11.436 1.698 -3.796 1.00 0.00 H new ATOM 566 N GLU A 40 -8.647 4.305 -1.335 1.00 0.00 N ATOM 567 CA GLU A 40 -8.148 5.224 -0.318 1.00 0.00 C ATOM 568 C GLU A 40 -7.429 4.466 0.794 1.00 0.00 C ATOM 569 O GLU A 40 -6.529 5.000 1.443 1.00 0.00 O ATOM 570 CB GLU A 40 -9.298 6.044 0.269 1.00 0.00 C ATOM 571 CG GLU A 40 -10.223 5.239 1.167 1.00 0.00 C ATOM 572 CD GLU A 40 -11.639 5.780 1.180 1.00 0.00 C ATOM 573 OE1 GLU A 40 -12.329 5.663 0.145 1.00 0.00 O ATOM 574 OE2 GLU A 40 -12.058 6.321 2.225 1.00 0.00 O ATOM 0 H GLU A 40 -9.365 3.660 -1.005 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.436 5.899 -0.793 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -8.886 6.876 0.839 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.880 6.474 -0.546 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -10.237 4.202 0.831 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.828 5.240 2.183 1.00 0.00 H new ATOM 581 N CYS A 41 -7.832 3.219 1.008 1.00 0.00 N ATOM 582 CA CYS A 41 -7.229 2.386 2.042 1.00 0.00 C ATOM 583 C CYS A 41 -5.903 1.802 1.565 1.00 0.00 C ATOM 584 O CYS A 41 -5.216 1.102 2.310 1.00 0.00 O ATOM 585 CB CYS A 41 -8.183 1.257 2.438 1.00 0.00 C ATOM 586 SG CYS A 41 -9.803 1.830 3.043 1.00 0.00 S ATOM 0 H CYS A 41 -8.575 2.762 0.479 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.038 3.013 2.913 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.338 0.608 1.576 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.711 0.652 3.212 1.00 0.00 H new ATOM 0 HG CYS A 41 -10.366 0.886 3.737 1.00 0.00 H new ATOM 591 N TYR A 42 -5.548 2.095 0.318 1.00 0.00 N ATOM 592 CA TYR A 42 -4.305 1.598 -0.260 1.00 0.00 C ATOM 593 C TYR A 42 -3.097 2.272 0.383 1.00 0.00 C ATOM 594 O TYR A 42 -1.960 2.073 -0.044 1.00 0.00 O ATOM 595 CB TYR A 42 -4.291 1.834 -1.771 1.00 0.00 C ATOM 596 CG TYR A 42 -2.973 1.486 -2.426 1.00 0.00 C ATOM 597 CD1 TYR A 42 -2.293 0.323 -2.088 1.00 0.00 C ATOM 598 CD2 TYR A 42 -2.408 2.322 -3.381 1.00 0.00 C ATOM 599 CE1 TYR A 42 -1.088 0.001 -2.683 1.00 0.00 C ATOM 600 CE2 TYR A 42 -1.204 2.008 -3.982 1.00 0.00 C ATOM 601 CZ TYR A 42 -0.548 0.847 -3.629 1.00 0.00 C ATOM 602 OH TYR A 42 0.652 0.531 -4.225 1.00 0.00 O ATOM 0 H TYR A 42 -6.104 2.674 -0.311 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.246 0.527 -0.066 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.083 1.242 -2.230 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.520 2.881 -1.969 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -2.713 -0.341 -1.347 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -2.918 3.233 -3.658 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -0.572 -0.907 -2.409 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -0.779 2.668 -4.724 1.00 0.00 H new ATOM 0 HH TYR A 42 0.658 -0.419 -4.464 1.00 0.00 H new ATOM 612 N VAL A 43 -3.353 3.072 1.414 1.00 0.00 N ATOM 613 CA VAL A 43 -2.288 3.775 2.118 1.00 0.00 C ATOM 614 C VAL A 43 -1.467 2.816 2.972 1.00 0.00 C ATOM 615 O VAL A 43 -1.914 1.714 3.293 1.00 0.00 O ATOM 616 CB VAL A 43 -2.852 4.891 3.018 1.00 0.00 C ATOM 617 CG1 VAL A 43 -3.513 5.972 2.177 1.00 0.00 C ATOM 618 CG2 VAL A 43 -3.833 4.316 4.028 1.00 0.00 C ATOM 0 H VAL A 43 -4.289 3.249 1.780 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.646 4.220 1.358 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.026 5.344 3.566 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.905 6.752 2.830 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.779 6.404 1.497 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.329 5.536 1.601 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.221 5.118 4.655 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.658 3.835 3.501 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.324 3.582 4.652 1.00 0.00 H new ATOM 628 N CYS A 44 -0.262 3.241 3.338 1.00 0.00 N ATOM 629 CA CYS A 44 0.624 2.420 4.155 1.00 0.00 C ATOM 630 C CYS A 44 -0.079 1.966 5.431 1.00 0.00 C ATOM 631 O CYS A 44 -1.097 2.534 5.829 1.00 0.00 O ATOM 632 CB CYS A 44 1.893 3.199 4.508 1.00 0.00 C ATOM 633 SG CYS A 44 3.071 2.270 5.542 1.00 0.00 S ATOM 0 H CYS A 44 0.123 4.150 3.081 1.00 0.00 H new ATOM 0 HA CYS A 44 0.897 1.537 3.577 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.392 3.497 3.586 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.612 4.114 5.029 1.00 0.00 H new ATOM 0 HG CYS A 44 3.732 3.097 6.296 1.00 0.00 H new ATOM 638 N THR A 45 0.471 0.939 6.070 1.00 0.00 N ATOM 639 CA THR A 45 -0.102 0.407 7.300 1.00 0.00 C ATOM 640 C THR A 45 0.608 0.970 8.526 1.00 0.00 C ATOM 641 O THR A 45 -0.014 1.208 9.561 1.00 0.00 O ATOM 642 CB THR A 45 -0.024 -1.131 7.337 1.00 0.00 C ATOM 643 OG1 THR A 45 -0.702 -1.683 6.203 1.00 0.00 O ATOM 644 CG2 THR A 45 -0.642 -1.673 8.618 1.00 0.00 C ATOM 0 H THR A 45 1.314 0.458 5.756 1.00 0.00 H new ATOM 0 HA THR A 45 -1.149 0.711 7.318 1.00 0.00 H new ATOM 0 HB THR A 45 1.026 -1.421 7.308 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.044 -1.977 5.539 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.576 -2.761 8.622 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.105 -1.273 9.478 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.689 -1.373 8.672 1.00 0.00 H new ATOM 652 N ASP A 46 1.914 1.183 8.402 1.00 0.00 N ATOM 653 CA ASP A 46 2.708 1.720 9.500 1.00 0.00 C ATOM 654 C ASP A 46 2.302 3.157 9.812 1.00 0.00 C ATOM 655 O ASP A 46 1.844 3.459 10.915 1.00 0.00 O ATOM 656 CB ASP A 46 4.198 1.662 9.156 1.00 0.00 C ATOM 657 CG ASP A 46 5.075 2.126 10.302 1.00 0.00 C ATOM 658 OD1 ASP A 46 4.756 3.169 10.909 1.00 0.00 O ATOM 659 OD2 ASP A 46 6.080 1.445 10.592 1.00 0.00 O ATOM 0 H ASP A 46 2.444 0.992 7.552 1.00 0.00 H new ATOM 0 HA ASP A 46 2.522 1.109 10.383 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.466 0.640 8.888 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.390 2.283 8.281 1.00 0.00 H new ATOM 664 N CYS A 47 2.473 4.041 8.835 1.00 0.00 N ATOM 665 CA CYS A 47 2.126 5.447 9.004 1.00 0.00 C ATOM 666 C CYS A 47 0.727 5.731 8.466 1.00 0.00 C ATOM 667 O CYS A 47 -0.140 6.221 9.188 1.00 0.00 O ATOM 668 CB CYS A 47 3.149 6.335 8.293 1.00 0.00 C ATOM 669 SG CYS A 47 3.652 5.723 6.653 1.00 0.00 S ATOM 0 H CYS A 47 2.850 3.808 7.916 1.00 0.00 H new ATOM 0 HA CYS A 47 2.138 5.673 10.070 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.731 7.336 8.183 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.034 6.426 8.922 1.00 0.00 H new ATOM 0 HG CYS A 47 4.517 6.541 6.131 1.00 0.00 H new ATOM 674 N GLY A 48 0.515 5.418 7.191 1.00 0.00 N ATOM 675 CA GLY A 48 -0.780 5.646 6.577 1.00 0.00 C ATOM 676 C GLY A 48 -0.743 6.750 5.539 1.00 0.00 C ATOM 677 O GLY A 48 -1.552 7.677 5.577 1.00 0.00 O ATOM 0 H GLY A 48 1.217 5.011 6.573 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -1.125 4.724 6.110 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.505 5.902 7.350 1.00 0.00 H new ATOM 681 N THR A 49 0.200 6.652 4.607 1.00 0.00 N ATOM 682 CA THR A 49 0.342 7.651 3.555 1.00 0.00 C ATOM 683 C THR A 49 -0.149 7.113 2.216 1.00 0.00 C ATOM 684 O THR A 49 0.003 5.929 1.919 1.00 0.00 O ATOM 685 CB THR A 49 1.805 8.108 3.407 1.00 0.00 C ATOM 686 OG1 THR A 49 1.878 9.249 2.545 1.00 0.00 O ATOM 687 CG2 THR A 49 2.668 6.987 2.847 1.00 0.00 C ATOM 0 H THR A 49 0.877 5.891 4.559 1.00 0.00 H new ATOM 0 HA THR A 49 -0.269 8.505 3.846 1.00 0.00 H new ATOM 0 HB THR A 49 2.180 8.376 4.395 1.00 0.00 H new ATOM 0 HG1 THR A 49 2.812 9.534 2.458 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.697 7.333 2.751 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.634 6.131 3.521 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.292 6.693 1.867 1.00 0.00 H new ATOM 695 N ASN A 50 -0.737 7.991 1.410 1.00 0.00 N ATOM 696 CA ASN A 50 -1.250 7.603 0.101 1.00 0.00 C ATOM 697 C ASN A 50 -0.158 6.947 -0.739 1.00 0.00 C ATOM 698 O ASN A 50 0.762 7.615 -1.214 1.00 0.00 O ATOM 699 CB ASN A 50 -1.808 8.823 -0.633 1.00 0.00 C ATOM 700 CG ASN A 50 -2.629 8.441 -1.850 1.00 0.00 C ATOM 701 OD1 ASN A 50 -2.208 8.652 -2.988 1.00 0.00 O ATOM 702 ND2 ASN A 50 -3.807 7.874 -1.615 1.00 0.00 N ATOM 0 H ASN A 50 -0.870 8.976 1.640 1.00 0.00 H new ATOM 0 HA ASN A 50 -2.051 6.880 0.253 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -2.427 9.404 0.051 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.984 9.466 -0.942 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -4.403 7.594 -2.394 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -4.116 7.718 -0.655 1.00 0.00 H new ATOM 709 N LEU A 51 -0.265 5.635 -0.917 1.00 0.00 N ATOM 710 CA LEU A 51 0.713 4.887 -1.700 1.00 0.00 C ATOM 711 C LEU A 51 0.299 4.818 -3.167 1.00 0.00 C ATOM 712 O LEU A 51 0.837 4.025 -3.939 1.00 0.00 O ATOM 713 CB LEU A 51 0.873 3.474 -1.137 1.00 0.00 C ATOM 714 CG LEU A 51 1.177 3.378 0.359 1.00 0.00 C ATOM 715 CD1 LEU A 51 1.026 1.944 0.843 1.00 0.00 C ATOM 716 CD2 LEU A 51 2.576 3.898 0.653 1.00 0.00 C ATOM 0 H LEU A 51 -1.019 5.067 -0.530 1.00 0.00 H new ATOM 0 HA LEU A 51 1.668 5.408 -1.635 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.043 2.919 -1.338 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.674 2.975 -1.683 1.00 0.00 H new ATOM 0 HG LEU A 51 0.460 3.999 0.897 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.246 1.895 1.909 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.005 1.606 0.667 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.719 1.302 0.300 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.775 3.822 1.722 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.307 3.304 0.105 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.649 4.941 0.343 1.00 0.00 H new ATOM 728 N LYS A 52 -0.660 5.656 -3.545 1.00 0.00 N ATOM 729 CA LYS A 52 -1.145 5.694 -4.919 1.00 0.00 C ATOM 730 C LYS A 52 0.015 5.804 -5.903 1.00 0.00 C ATOM 731 O LYS A 52 0.097 5.043 -6.867 1.00 0.00 O ATOM 732 CB LYS A 52 -2.104 6.872 -5.111 1.00 0.00 C ATOM 733 CG LYS A 52 -2.807 6.871 -6.458 1.00 0.00 C ATOM 734 CD LYS A 52 -3.998 7.814 -6.466 1.00 0.00 C ATOM 735 CE LYS A 52 -3.556 9.269 -6.465 1.00 0.00 C ATOM 736 NZ LYS A 52 -3.350 9.787 -7.846 1.00 0.00 N ATOM 0 H LYS A 52 -1.117 6.318 -2.918 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.678 4.764 -5.115 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.853 6.852 -4.320 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.549 7.803 -5.001 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.103 7.165 -7.237 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.140 5.861 -6.695 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.612 7.620 -7.346 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -4.622 7.621 -5.593 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.306 9.876 -5.958 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -2.630 9.367 -5.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.049 10.782 -7.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.616 9.224 -8.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -4.240 9.717 -8.379 1.00 0.00 H new ATOM 750 N GLN A 53 0.910 6.754 -5.652 1.00 0.00 N ATOM 751 CA GLN A 53 2.066 6.962 -6.516 1.00 0.00 C ATOM 752 C GLN A 53 3.301 6.270 -5.948 1.00 0.00 C ATOM 753 O GLN A 53 3.879 5.387 -6.582 1.00 0.00 O ATOM 754 CB GLN A 53 2.338 8.457 -6.689 1.00 0.00 C ATOM 755 CG GLN A 53 1.175 9.220 -7.300 1.00 0.00 C ATOM 756 CD GLN A 53 1.122 10.666 -6.846 1.00 0.00 C ATOM 757 OE1 GLN A 53 2.043 11.158 -6.195 1.00 0.00 O ATOM 758 NE2 GLN A 53 0.039 11.355 -7.188 1.00 0.00 N ATOM 0 H GLN A 53 0.857 7.392 -4.858 1.00 0.00 H new ATOM 0 HA GLN A 53 1.843 6.526 -7.490 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.575 8.890 -5.717 1.00 0.00 H new ATOM 0 HB3 GLN A 53 3.218 8.587 -7.319 1.00 0.00 H new ATOM 0 HG2 GLN A 53 1.255 9.187 -8.387 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.241 8.725 -7.034 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -0.701 10.907 -7.729 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -0.053 12.332 -6.910 1.00 0.00 H new ATOM 767 N LYS A 54 3.702 6.678 -4.749 1.00 0.00 N ATOM 768 CA LYS A 54 4.869 6.098 -4.093 1.00 0.00 C ATOM 769 C LYS A 54 4.978 4.607 -4.397 1.00 0.00 C ATOM 770 O LYS A 54 5.914 4.167 -5.063 1.00 0.00 O ATOM 771 CB LYS A 54 4.791 6.316 -2.581 1.00 0.00 C ATOM 772 CG LYS A 54 4.714 7.780 -2.181 1.00 0.00 C ATOM 773 CD LYS A 54 4.791 7.950 -0.673 1.00 0.00 C ATOM 774 CE LYS A 54 6.229 8.109 -0.202 1.00 0.00 C ATOM 775 NZ LYS A 54 6.356 7.917 1.269 1.00 0.00 N ATOM 0 H LYS A 54 3.236 7.409 -4.211 1.00 0.00 H new ATOM 0 HA LYS A 54 5.758 6.597 -4.480 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.916 5.795 -2.192 1.00 0.00 H new ATOM 0 HB3 LYS A 54 5.665 5.865 -2.112 1.00 0.00 H new ATOM 0 HG2 LYS A 54 5.528 8.330 -2.652 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.783 8.211 -2.550 1.00 0.00 H new ATOM 0 HD2 LYS A 54 4.211 8.823 -0.374 1.00 0.00 H new ATOM 0 HD3 LYS A 54 4.341 7.086 -0.185 1.00 0.00 H new ATOM 0 HE2 LYS A 54 6.862 7.387 -0.718 1.00 0.00 H new ATOM 0 HE3 LYS A 54 6.592 9.101 -0.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 7.351 8.033 1.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.772 8.622 1.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 6.034 6.961 1.523 1.00 0.00 H new ATOM 789 N GLY A 55 4.014 3.835 -3.906 1.00 0.00 N ATOM 790 CA GLY A 55 4.021 2.402 -4.137 1.00 0.00 C ATOM 791 C GLY A 55 3.811 1.608 -2.863 1.00 0.00 C ATOM 792 O GLY A 55 3.874 2.158 -1.763 1.00 0.00 O ATOM 0 H GLY A 55 3.228 4.176 -3.352 1.00 0.00 H new ATOM 0 HA2 GLY A 55 3.239 2.149 -4.852 1.00 0.00 H new ATOM 0 HA3 GLY A 55 4.971 2.115 -4.588 1.00 0.00 H new ATOM 796 N HIS A 56 3.559 0.311 -3.010 1.00 0.00 N ATOM 797 CA HIS A 56 3.338 -0.560 -1.861 1.00 0.00 C ATOM 798 C HIS A 56 4.198 -1.815 -1.958 1.00 0.00 C ATOM 799 O HIS A 56 4.573 -2.241 -3.051 1.00 0.00 O ATOM 800 CB HIS A 56 1.861 -0.945 -1.764 1.00 0.00 C ATOM 801 CG HIS A 56 1.520 -2.201 -2.506 1.00 0.00 C ATOM 802 ND1 HIS A 56 0.942 -2.202 -3.758 1.00 0.00 N ATOM 803 CD2 HIS A 56 1.680 -3.501 -2.166 1.00 0.00 C ATOM 804 CE1 HIS A 56 0.760 -3.448 -4.156 1.00 0.00 C ATOM 805 NE2 HIS A 56 1.200 -4.256 -3.208 1.00 0.00 N ATOM 0 H HIS A 56 3.503 -0.160 -3.913 1.00 0.00 H new ATOM 0 HA HIS A 56 3.623 -0.015 -0.962 1.00 0.00 H new ATOM 0 HB2 HIS A 56 1.594 -1.069 -0.714 1.00 0.00 H new ATOM 0 HB3 HIS A 56 1.254 -0.127 -2.153 1.00 0.00 H new ATOM 0 HD2 HIS A 56 2.106 -3.875 -1.247 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.326 -3.754 -5.096 1.00 0.00 H new ATOM 0 HE2 HIS A 56 1.186 -5.275 -3.244 1.00 0.00 H new ATOM 814 N PHE A 57 4.509 -2.404 -0.808 1.00 0.00 N ATOM 815 CA PHE A 57 5.327 -3.610 -0.763 1.00 0.00 C ATOM 816 C PHE A 57 4.606 -4.729 -0.016 1.00 0.00 C ATOM 817 O PHE A 57 3.611 -4.493 0.669 1.00 0.00 O ATOM 818 CB PHE A 57 6.670 -3.316 -0.091 1.00 0.00 C ATOM 819 CG PHE A 57 7.722 -2.825 -1.043 1.00 0.00 C ATOM 820 CD1 PHE A 57 7.532 -1.657 -1.764 1.00 0.00 C ATOM 821 CD2 PHE A 57 8.902 -3.530 -1.217 1.00 0.00 C ATOM 822 CE1 PHE A 57 8.498 -1.203 -2.642 1.00 0.00 C ATOM 823 CE2 PHE A 57 9.872 -3.081 -2.093 1.00 0.00 C ATOM 824 CZ PHE A 57 9.670 -1.915 -2.806 1.00 0.00 C ATOM 0 H PHE A 57 4.207 -2.065 0.105 1.00 0.00 H new ATOM 0 HA PHE A 57 5.505 -3.937 -1.788 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.521 -2.570 0.689 1.00 0.00 H new ATOM 0 HB3 PHE A 57 7.028 -4.222 0.398 1.00 0.00 H new ATOM 0 HD1 PHE A 57 6.618 -1.095 -1.638 1.00 0.00 H new ATOM 0 HD2 PHE A 57 9.066 -4.441 -0.661 1.00 0.00 H new ATOM 0 HE1 PHE A 57 8.336 -0.292 -3.199 1.00 0.00 H new ATOM 0 HE2 PHE A 57 10.787 -3.641 -2.220 1.00 0.00 H new ATOM 0 HZ PHE A 57 10.427 -1.561 -3.490 1.00 0.00 H new ATOM 834 N PHE A 58 5.116 -5.948 -0.154 1.00 0.00 N ATOM 835 CA PHE A 58 4.521 -7.105 0.505 1.00 0.00 C ATOM 836 C PHE A 58 5.418 -7.610 1.632 1.00 0.00 C ATOM 837 O PHE A 58 6.499 -8.145 1.388 1.00 0.00 O ATOM 838 CB PHE A 58 4.276 -8.226 -0.507 1.00 0.00 C ATOM 839 CG PHE A 58 2.950 -8.122 -1.206 1.00 0.00 C ATOM 840 CD1 PHE A 58 1.768 -8.142 -0.484 1.00 0.00 C ATOM 841 CD2 PHE A 58 2.887 -8.006 -2.585 1.00 0.00 C ATOM 842 CE1 PHE A 58 0.546 -8.047 -1.124 1.00 0.00 C ATOM 843 CE2 PHE A 58 1.668 -7.910 -3.231 1.00 0.00 C ATOM 844 CZ PHE A 58 0.497 -7.932 -2.499 1.00 0.00 C ATOM 0 H PHE A 58 5.940 -6.161 -0.716 1.00 0.00 H new ATOM 0 HA PHE A 58 3.567 -6.797 0.933 1.00 0.00 H new ATOM 0 HB2 PHE A 58 5.072 -8.213 -1.251 1.00 0.00 H new ATOM 0 HB3 PHE A 58 4.334 -9.186 0.005 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.801 -8.233 0.592 1.00 0.00 H new ATOM 0 HD2 PHE A 58 3.800 -7.990 -3.162 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.368 -8.063 -0.549 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.632 -7.818 -4.306 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.456 -7.859 -3.002 1.00 0.00 H new ATOM 854 N VAL A 59 4.961 -7.434 2.868 1.00 0.00 N ATOM 855 CA VAL A 59 5.720 -7.871 4.033 1.00 0.00 C ATOM 856 C VAL A 59 4.804 -8.479 5.089 1.00 0.00 C ATOM 857 O VAL A 59 3.948 -7.795 5.650 1.00 0.00 O ATOM 858 CB VAL A 59 6.506 -6.705 4.661 1.00 0.00 C ATOM 859 CG1 VAL A 59 7.233 -7.165 5.915 1.00 0.00 C ATOM 860 CG2 VAL A 59 7.483 -6.118 3.653 1.00 0.00 C ATOM 0 H VAL A 59 4.069 -6.992 3.088 1.00 0.00 H new ATOM 0 HA VAL A 59 6.423 -8.628 3.686 1.00 0.00 H new ATOM 0 HB VAL A 59 5.800 -5.925 4.945 1.00 0.00 H new ATOM 0 HG11 VAL A 59 7.783 -6.328 6.345 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.508 -7.534 6.641 1.00 0.00 H new ATOM 0 HG13 VAL A 59 7.930 -7.963 5.659 1.00 0.00 H new ATOM 0 HG21 VAL A 59 8.030 -5.295 4.113 1.00 0.00 H new ATOM 0 HG22 VAL A 59 8.186 -6.889 3.336 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.934 -5.749 2.787 1.00 0.00 H new ATOM 870 N GLU A 60 4.990 -9.768 5.355 1.00 0.00 N ATOM 871 CA GLU A 60 4.179 -10.468 6.345 1.00 0.00 C ATOM 872 C GLU A 60 2.698 -10.390 5.988 1.00 0.00 C ATOM 873 O GLU A 60 1.850 -10.179 6.856 1.00 0.00 O ATOM 874 CB GLU A 60 4.412 -9.878 7.737 1.00 0.00 C ATOM 875 CG GLU A 60 5.865 -9.921 8.181 1.00 0.00 C ATOM 876 CD GLU A 60 6.081 -9.267 9.532 1.00 0.00 C ATOM 877 OE1 GLU A 60 5.459 -9.718 10.517 1.00 0.00 O ATOM 878 OE2 GLU A 60 6.873 -8.304 9.605 1.00 0.00 O ATOM 0 H GLU A 60 5.694 -10.348 4.899 1.00 0.00 H new ATOM 0 HA GLU A 60 4.479 -11.516 6.348 1.00 0.00 H new ATOM 0 HB2 GLU A 60 4.069 -8.844 7.746 1.00 0.00 H new ATOM 0 HB3 GLU A 60 3.804 -10.422 8.460 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.197 -10.958 8.226 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.484 -9.421 7.436 1.00 0.00 H new ATOM 885 N ASP A 61 2.394 -10.559 4.706 1.00 0.00 N ATOM 886 CA ASP A 61 1.015 -10.508 4.234 1.00 0.00 C ATOM 887 C ASP A 61 0.398 -9.139 4.505 1.00 0.00 C ATOM 888 O ASP A 61 -0.802 -9.028 4.754 1.00 0.00 O ATOM 889 CB ASP A 61 0.182 -11.599 4.907 1.00 0.00 C ATOM 890 CG ASP A 61 -1.098 -11.899 4.153 1.00 0.00 C ATOM 891 OD1 ASP A 61 -1.644 -10.972 3.517 1.00 0.00 O ATOM 892 OD2 ASP A 61 -1.554 -13.061 4.197 1.00 0.00 O ATOM 0 H ASP A 61 3.084 -10.733 3.975 1.00 0.00 H new ATOM 0 HA ASP A 61 1.019 -10.678 3.157 1.00 0.00 H new ATOM 0 HB2 ASP A 61 0.776 -12.510 4.985 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -0.062 -11.290 5.923 1.00 0.00 H new ATOM 897 N GLN A 62 1.228 -8.102 4.454 1.00 0.00 N ATOM 898 CA GLN A 62 0.763 -6.741 4.696 1.00 0.00 C ATOM 899 C GLN A 62 1.288 -5.788 3.628 1.00 0.00 C ATOM 900 O GLN A 62 2.049 -6.188 2.746 1.00 0.00 O ATOM 901 CB GLN A 62 1.206 -6.267 6.082 1.00 0.00 C ATOM 902 CG GLN A 62 0.366 -6.832 7.216 1.00 0.00 C ATOM 903 CD GLN A 62 -1.120 -6.779 6.923 1.00 0.00 C ATOM 904 OE1 GLN A 62 -1.774 -7.812 6.782 1.00 0.00 O ATOM 905 NE2 GLN A 62 -1.663 -5.570 6.831 1.00 0.00 N ATOM 0 H GLN A 62 2.224 -8.178 4.248 1.00 0.00 H new ATOM 0 HA GLN A 62 -0.326 -6.743 4.651 1.00 0.00 H new ATOM 0 HB2 GLN A 62 2.247 -6.549 6.237 1.00 0.00 H new ATOM 0 HB3 GLN A 62 1.162 -5.178 6.116 1.00 0.00 H new ATOM 0 HG2 GLN A 62 0.660 -7.865 7.401 1.00 0.00 H new ATOM 0 HG3 GLN A 62 0.573 -6.274 8.129 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -1.083 -4.740 6.955 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -2.659 -5.472 6.636 1.00 0.00 H new ATOM 914 N ILE A 63 0.878 -4.528 3.713 1.00 0.00 N ATOM 915 CA ILE A 63 1.308 -3.518 2.753 1.00 0.00 C ATOM 916 C ILE A 63 1.966 -2.336 3.456 1.00 0.00 C ATOM 917 O ILE A 63 1.508 -1.894 4.510 1.00 0.00 O ATOM 918 CB ILE A 63 0.127 -3.006 1.908 1.00 0.00 C ATOM 919 CG1 ILE A 63 -0.962 -2.427 2.812 1.00 0.00 C ATOM 920 CG2 ILE A 63 -0.433 -4.127 1.045 1.00 0.00 C ATOM 921 CD1 ILE A 63 -1.896 -1.474 2.099 1.00 0.00 C ATOM 0 H ILE A 63 0.248 -4.181 4.437 1.00 0.00 H new ATOM 0 HA ILE A 63 2.034 -3.996 2.096 1.00 0.00 H new ATOM 0 HB ILE A 63 0.486 -2.214 1.251 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.545 -3.245 3.235 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.492 -1.906 3.646 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -1.267 -3.749 0.454 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.346 -4.497 0.378 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.780 -4.939 1.684 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -2.642 -1.103 2.801 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.325 -0.636 1.699 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.394 -1.996 1.282 1.00 0.00 H new ATOM 933 N TYR A 64 3.042 -1.828 2.866 1.00 0.00 N ATOM 934 CA TYR A 64 3.764 -0.696 3.435 1.00 0.00 C ATOM 935 C TYR A 64 4.404 0.150 2.339 1.00 0.00 C ATOM 936 O TYR A 64 4.435 -0.244 1.173 1.00 0.00 O ATOM 937 CB TYR A 64 4.838 -1.187 4.408 1.00 0.00 C ATOM 938 CG TYR A 64 4.311 -2.131 5.465 1.00 0.00 C ATOM 939 CD1 TYR A 64 3.797 -1.647 6.662 1.00 0.00 C ATOM 940 CD2 TYR A 64 4.328 -3.506 5.268 1.00 0.00 C ATOM 941 CE1 TYR A 64 3.316 -2.505 7.632 1.00 0.00 C ATOM 942 CE2 TYR A 64 3.847 -4.372 6.232 1.00 0.00 C ATOM 943 CZ TYR A 64 3.342 -3.867 7.412 1.00 0.00 C ATOM 944 OH TYR A 64 2.863 -4.726 8.374 1.00 0.00 O ATOM 0 H TYR A 64 3.434 -2.182 1.993 1.00 0.00 H new ATOM 0 HA TYR A 64 3.048 -0.076 3.975 1.00 0.00 H new ATOM 0 HB2 TYR A 64 5.625 -1.688 3.845 1.00 0.00 H new ATOM 0 HB3 TYR A 64 5.295 -0.326 4.897 1.00 0.00 H new ATOM 0 HD1 TYR A 64 3.773 -0.582 6.837 1.00 0.00 H new ATOM 0 HD2 TYR A 64 4.724 -3.905 4.346 1.00 0.00 H new ATOM 0 HE1 TYR A 64 2.922 -2.112 8.557 1.00 0.00 H new ATOM 0 HE2 TYR A 64 3.866 -5.438 6.062 1.00 0.00 H new ATOM 0 HH TYR A 64 2.152 -4.284 8.883 1.00 0.00 H new ATOM 954 N CYS A 65 4.914 1.316 2.722 1.00 0.00 N ATOM 955 CA CYS A 65 5.553 2.220 1.774 1.00 0.00 C ATOM 956 C CYS A 65 7.010 1.827 1.547 1.00 0.00 C ATOM 957 O CYS A 65 7.680 1.336 2.455 1.00 0.00 O ATOM 958 CB CYS A 65 5.475 3.662 2.280 1.00 0.00 C ATOM 959 SG CYS A 65 5.983 3.868 4.017 1.00 0.00 S ATOM 0 H CYS A 65 4.897 1.657 3.683 1.00 0.00 H new ATOM 0 HA CYS A 65 5.022 2.146 0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 65 6.105 4.291 1.651 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.452 4.021 2.167 1.00 0.00 H new ATOM 0 HG CYS A 65 5.086 3.342 4.797 1.00 0.00 H new ATOM 964 N GLU A 66 7.494 2.049 0.328 1.00 0.00 N ATOM 965 CA GLU A 66 8.871 1.717 -0.018 1.00 0.00 C ATOM 966 C GLU A 66 9.813 2.026 1.142 1.00 0.00 C ATOM 967 O GLU A 66 10.638 1.197 1.525 1.00 0.00 O ATOM 968 CB GLU A 66 9.307 2.491 -1.264 1.00 0.00 C ATOM 969 CG GLU A 66 10.794 2.383 -1.559 1.00 0.00 C ATOM 970 CD GLU A 66 11.218 3.234 -2.740 1.00 0.00 C ATOM 971 OE1 GLU A 66 10.404 3.405 -3.671 1.00 0.00 O ATOM 972 OE2 GLU A 66 12.365 3.729 -2.732 1.00 0.00 O ATOM 0 H GLU A 66 6.953 2.457 -0.435 1.00 0.00 H new ATOM 0 HA GLU A 66 8.919 0.648 -0.227 1.00 0.00 H new ATOM 0 HB2 GLU A 66 8.747 2.124 -2.124 1.00 0.00 H new ATOM 0 HB3 GLU A 66 9.045 3.542 -1.139 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.358 2.685 -0.677 1.00 0.00 H new ATOM 0 HG3 GLU A 66 11.046 1.341 -1.757 1.00 0.00 H new ATOM 979 N LYS A 67 9.684 3.227 1.697 1.00 0.00 N ATOM 980 CA LYS A 67 10.522 3.648 2.813 1.00 0.00 C ATOM 981 C LYS A 67 10.516 2.601 3.923 1.00 0.00 C ATOM 982 O LYS A 67 11.558 2.044 4.270 1.00 0.00 O ATOM 983 CB LYS A 67 10.039 4.992 3.363 1.00 0.00 C ATOM 984 CG LYS A 67 10.707 5.392 4.666 1.00 0.00 C ATOM 985 CD LYS A 67 9.858 6.380 5.448 1.00 0.00 C ATOM 986 CE LYS A 67 10.024 7.797 4.921 1.00 0.00 C ATOM 987 NZ LYS A 67 9.040 8.109 3.847 1.00 0.00 N ATOM 0 H LYS A 67 9.007 3.926 1.392 1.00 0.00 H new ATOM 0 HA LYS A 67 11.543 3.758 2.446 1.00 0.00 H new ATOM 0 HB2 LYS A 67 10.222 5.767 2.618 1.00 0.00 H new ATOM 0 HB3 LYS A 67 8.961 4.946 3.517 1.00 0.00 H new ATOM 0 HG2 LYS A 67 10.885 4.504 5.272 1.00 0.00 H new ATOM 0 HG3 LYS A 67 11.681 5.834 4.456 1.00 0.00 H new ATOM 0 HD2 LYS A 67 8.809 6.088 5.387 1.00 0.00 H new ATOM 0 HD3 LYS A 67 10.137 6.347 6.501 1.00 0.00 H new ATOM 0 HE2 LYS A 67 9.904 8.506 5.741 1.00 0.00 H new ATOM 0 HE3 LYS A 67 11.035 7.925 4.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 8.934 9.140 3.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 9.377 7.720 2.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 8.120 7.685 4.085 1.00 0.00 H new ATOM 1001 N HIS A 68 9.337 2.338 4.475 1.00 0.00 N ATOM 1002 CA HIS A 68 9.195 1.356 5.545 1.00 0.00 C ATOM 1003 C HIS A 68 9.565 -0.040 5.053 1.00 0.00 C ATOM 1004 O HIS A 68 10.513 -0.651 5.545 1.00 0.00 O ATOM 1005 CB HIS A 68 7.764 1.357 6.081 1.00 0.00 C ATOM 1006 CG HIS A 68 7.509 2.421 7.105 1.00 0.00 C ATOM 1007 ND1 HIS A 68 6.287 3.042 7.256 1.00 0.00 N ATOM 1008 CD2 HIS A 68 8.326 2.970 8.033 1.00 0.00 C ATOM 1009 CE1 HIS A 68 6.365 3.930 8.231 1.00 0.00 C ATOM 1010 NE2 HIS A 68 7.592 3.906 8.720 1.00 0.00 N ATOM 0 H HIS A 68 8.465 2.791 4.200 1.00 0.00 H new ATOM 0 HA HIS A 68 9.876 1.632 6.350 1.00 0.00 H new ATOM 0 HB2 HIS A 68 7.073 1.492 5.249 1.00 0.00 H new ATOM 0 HB3 HIS A 68 7.548 0.383 6.520 1.00 0.00 H new ATOM 0 HD2 HIS A 68 9.363 2.719 8.202 1.00 0.00 H new ATOM 0 HE1 HIS A 68 5.562 4.567 8.571 1.00 0.00 H new ATOM 0 HE2 HIS A 68 7.938 4.488 9.483 1.00 0.00 H new ATOM 1018 N ALA A 69 8.810 -0.539 4.079 1.00 0.00 N ATOM 1019 CA ALA A 69 9.060 -1.862 3.520 1.00 0.00 C ATOM 1020 C ALA A 69 10.550 -2.185 3.520 1.00 0.00 C ATOM 1021 O ALA A 69 10.956 -3.286 3.893 1.00 0.00 O ATOM 1022 CB ALA A 69 8.498 -1.953 2.110 1.00 0.00 C ATOM 0 H ALA A 69 8.020 -0.047 3.661 1.00 0.00 H new ATOM 0 HA ALA A 69 8.556 -2.596 4.148 1.00 0.00 H new ATOM 0 HB1 ALA A 69 8.692 -2.946 1.705 1.00 0.00 H new ATOM 0 HB2 ALA A 69 7.423 -1.774 2.135 1.00 0.00 H new ATOM 0 HB3 ALA A 69 8.976 -1.204 1.479 1.00 0.00 H new ATOM 1028 N ARG A 70 11.360 -1.220 3.098 1.00 0.00 N ATOM 1029 CA ARG A 70 12.806 -1.404 3.048 1.00 0.00 C ATOM 1030 C ARG A 70 13.369 -1.669 4.441 1.00 0.00 C ATOM 1031 O ARG A 70 14.172 -2.581 4.632 1.00 0.00 O ATOM 1032 CB ARG A 70 13.477 -0.170 2.440 1.00 0.00 C ATOM 1033 CG ARG A 70 13.533 -0.193 0.922 1.00 0.00 C ATOM 1034 CD ARG A 70 14.298 1.002 0.374 1.00 0.00 C ATOM 1035 NE ARG A 70 14.580 0.864 -1.052 1.00 0.00 N ATOM 1036 CZ ARG A 70 15.557 0.107 -1.538 1.00 0.00 C ATOM 1037 NH1 ARG A 70 16.340 -0.579 -0.717 1.00 0.00 N ATOM 1038 NH2 ARG A 70 15.751 0.033 -2.849 1.00 0.00 N ATOM 0 H ARG A 70 11.040 -0.303 2.786 1.00 0.00 H new ATOM 0 HA ARG A 70 13.016 -2.270 2.420 1.00 0.00 H new ATOM 0 HB2 ARG A 70 12.939 0.721 2.762 1.00 0.00 H new ATOM 0 HB3 ARG A 70 14.491 -0.088 2.831 1.00 0.00 H new ATOM 0 HG2 ARG A 70 14.009 -1.115 0.588 1.00 0.00 H new ATOM 0 HG3 ARG A 70 12.520 -0.194 0.519 1.00 0.00 H new ATOM 0 HD2 ARG A 70 13.720 1.911 0.543 1.00 0.00 H new ATOM 0 HD3 ARG A 70 15.235 1.114 0.920 1.00 0.00 H new ATOM 0 HE ARG A 70 13.995 1.377 -1.711 1.00 0.00 H new ATOM 0 HH11 ARG A 70 16.193 -0.526 0.291 1.00 0.00 H new ATOM 0 HH12 ARG A 70 17.090 -1.160 -1.093 1.00 0.00 H new ATOM 0 HH21 ARG A 70 15.150 0.558 -3.484 1.00 0.00 H new ATOM 0 HH22 ARG A 70 16.502 -0.549 -3.221 1.00 0.00 H new ATOM 1052 N GLU A 71 12.943 -0.864 5.409 1.00 0.00 N ATOM 1053 CA GLU A 71 13.406 -1.011 6.784 1.00 0.00 C ATOM 1054 C GLU A 71 12.815 -2.263 7.426 1.00 0.00 C ATOM 1055 O GLU A 71 13.423 -2.866 8.311 1.00 0.00 O ATOM 1056 CB GLU A 71 13.032 0.223 7.607 1.00 0.00 C ATOM 1057 CG GLU A 71 11.671 0.121 8.273 1.00 0.00 C ATOM 1058 CD GLU A 71 11.458 1.184 9.333 1.00 0.00 C ATOM 1059 OE1 GLU A 71 11.844 2.347 9.091 1.00 0.00 O ATOM 1060 OE2 GLU A 71 10.908 0.854 10.404 1.00 0.00 O ATOM 0 H GLU A 71 12.278 -0.104 5.267 1.00 0.00 H new ATOM 0 HA GLU A 71 14.491 -1.111 6.766 1.00 0.00 H new ATOM 0 HB2 GLU A 71 13.791 0.382 8.373 1.00 0.00 H new ATOM 0 HB3 GLU A 71 13.045 1.099 6.959 1.00 0.00 H new ATOM 0 HG2 GLU A 71 10.893 0.208 7.515 1.00 0.00 H new ATOM 0 HG3 GLU A 71 11.566 -0.865 8.726 1.00 0.00 H new ATOM 1067 N ARG A 72 11.625 -2.646 6.975 1.00 0.00 N ATOM 1068 CA ARG A 72 10.950 -3.824 7.506 1.00 0.00 C ATOM 1069 C ARG A 72 11.679 -5.100 7.096 1.00 0.00 C ATOM 1070 O ARG A 72 11.925 -5.980 7.921 1.00 0.00 O ATOM 1071 CB ARG A 72 9.501 -3.872 7.016 1.00 0.00 C ATOM 1072 CG ARG A 72 8.589 -2.876 7.714 1.00 0.00 C ATOM 1073 CD ARG A 72 7.137 -3.325 7.670 1.00 0.00 C ATOM 1074 NE ARG A 72 6.354 -2.753 8.762 1.00 0.00 N ATOM 1075 CZ ARG A 72 6.278 -3.293 9.974 1.00 0.00 C ATOM 1076 NH1 ARG A 72 6.935 -4.412 10.247 1.00 0.00 N ATOM 1077 NH2 ARG A 72 5.545 -2.713 10.915 1.00 0.00 N ATOM 0 H ARG A 72 11.109 -2.158 6.243 1.00 0.00 H new ATOM 0 HA ARG A 72 10.957 -3.756 8.594 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.482 -3.679 5.943 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.109 -4.878 7.166 1.00 0.00 H new ATOM 0 HG2 ARG A 72 8.903 -2.758 8.751 1.00 0.00 H new ATOM 0 HG3 ARG A 72 8.684 -1.899 7.239 1.00 0.00 H new ATOM 0 HD2 ARG A 72 6.696 -3.034 6.717 1.00 0.00 H new ATOM 0 HD3 ARG A 72 7.092 -4.413 7.723 1.00 0.00 H new ATOM 0 HE ARG A 72 5.837 -1.892 8.585 1.00 0.00 H new ATOM 0 HH11 ARG A 72 7.500 -4.860 9.526 1.00 0.00 H new ATOM 0 HH12 ARG A 72 6.875 -4.824 11.178 1.00 0.00 H new ATOM 0 HH21 ARG A 72 5.039 -1.852 10.709 1.00 0.00 H new ATOM 0 HH22 ARG A 72 5.487 -3.128 11.845 1.00 0.00 H new ATOM 1091 N VAL A 73 12.022 -5.194 5.815 1.00 0.00 N ATOM 1092 CA VAL A 73 12.724 -6.362 5.295 1.00 0.00 C ATOM 1093 C VAL A 73 14.165 -6.402 5.790 1.00 0.00 C ATOM 1094 O VAL A 73 14.678 -7.460 6.153 1.00 0.00 O ATOM 1095 CB VAL A 73 12.720 -6.379 3.755 1.00 0.00 C ATOM 1096 CG1 VAL A 73 13.400 -5.134 3.206 1.00 0.00 C ATOM 1097 CG2 VAL A 73 13.397 -7.638 3.235 1.00 0.00 C ATOM 0 H VAL A 73 11.825 -4.476 5.118 1.00 0.00 H new ATOM 0 HA VAL A 73 12.193 -7.240 5.662 1.00 0.00 H new ATOM 0 HB VAL A 73 11.686 -6.381 3.411 1.00 0.00 H new ATOM 0 HG11 VAL A 73 13.388 -5.163 2.116 1.00 0.00 H new ATOM 0 HG12 VAL A 73 12.869 -4.247 3.551 1.00 0.00 H new ATOM 0 HG13 VAL A 73 14.432 -5.098 3.556 1.00 0.00 H new ATOM 0 HG21 VAL A 73 13.385 -7.634 2.145 1.00 0.00 H new ATOM 0 HG22 VAL A 73 14.428 -7.668 3.587 1.00 0.00 H new ATOM 0 HG23 VAL A 73 12.863 -8.515 3.600 1.00 0.00 H new