USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=16 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 49 THR OG1 : rot 170:sc= 0 USER MOD Set 1.2: A 54 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.0425) USER MOD Set 2.1: A 44 CYS SG : rot 27:sc= 1.41 USER MOD Set 2.2: A 47 CYS SG : rot -0:sc= 0.588 USER MOD Set 2.3: A 65 CYS SG : rot -72:sc= 0.538 USER MOD Set 2.4: A 68 HIS : no HE2:sc= -3.81! C(o=-1.3!,f=-2.4!) USER MOD Set 3.1: A 42 TYR OH : rot -150:sc= 0.515 USER MOD Set 3.2: A 56 HIS : +bothHN:sc= -3.58 K(o=-3.1,f=-15!) USER MOD Set 4.1: A 18 CYS SG : rot 143:sc= 0.619 USER MOD Set 4.2: A 21 CYS SG : rot -9:sc= -1.08! USER MOD Set 4.3: A 23 THR OG1 : rot 180:sc= 0 USER MOD Set 4.4: A 38 HIS : no HD1:sc= -2.58! C(o=-4.5!,f=-8.2!) USER MOD Set 4.5: A 41 CYS SG : rot 171:sc= -1.47 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -169:sc= -0.733 (180deg=-1.15) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HE2:sc= -4.41! C(o=-4.4!,f=-6.3!) USER MOD Single : A 45 THR OG1 : rot 88:sc= 0.13 USER MOD Single : A 50 ASN : amide:sc= -2.59 K(o=-2.6,f=-5.9!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 62 GLN : amide:sc= -0.339 K(o=-0.34,f=-1.1) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 185 N PRO A 16 -15.384 -7.996 -2.670 1.00 0.00 N ATOM 186 CA PRO A 16 -14.042 -8.140 -2.097 1.00 0.00 C ATOM 187 C PRO A 16 -13.878 -7.354 -0.801 1.00 0.00 C ATOM 188 O PRO A 16 -13.767 -6.128 -0.818 1.00 0.00 O ATOM 189 CB PRO A 16 -13.129 -7.573 -3.186 1.00 0.00 C ATOM 190 CG PRO A 16 -13.990 -6.625 -3.947 1.00 0.00 C ATOM 191 CD PRO A 16 -15.377 -7.206 -3.912 1.00 0.00 C ATOM 0 HA PRO A 16 -13.820 -9.174 -1.832 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.266 -7.065 -2.755 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.744 -8.363 -3.831 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.971 -5.633 -3.496 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.638 -6.516 -4.973 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -16.139 -6.427 -3.897 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -15.574 -7.828 -4.785 1.00 0.00 H new ATOM 199 N MET A 17 -13.862 -8.067 0.321 1.00 0.00 N ATOM 200 CA MET A 17 -13.709 -7.434 1.626 1.00 0.00 C ATOM 201 C MET A 17 -12.395 -6.662 1.705 1.00 0.00 C ATOM 202 O MET A 17 -11.368 -7.111 1.195 1.00 0.00 O ATOM 203 CB MET A 17 -13.763 -8.486 2.735 1.00 0.00 C ATOM 204 CG MET A 17 -15.163 -8.726 3.277 1.00 0.00 C ATOM 205 SD MET A 17 -15.819 -7.299 4.164 1.00 0.00 S ATOM 206 CE MET A 17 -16.632 -8.101 5.543 1.00 0.00 C ATOM 0 H MET A 17 -13.953 -9.082 0.353 1.00 0.00 H new ATOM 0 HA MET A 17 -14.531 -6.731 1.761 1.00 0.00 H new ATOM 0 HB2 MET A 17 -13.364 -9.426 2.353 1.00 0.00 H new ATOM 0 HB3 MET A 17 -13.114 -8.173 3.553 1.00 0.00 H new ATOM 0 HG2 MET A 17 -15.830 -8.974 2.452 1.00 0.00 H new ATOM 0 HG3 MET A 17 -15.147 -9.588 3.944 1.00 0.00 H new ATOM 0 HE1 MET A 17 -17.088 -7.347 6.185 1.00 0.00 H new ATOM 0 HE2 MET A 17 -17.404 -8.774 5.169 1.00 0.00 H new ATOM 0 HE3 MET A 17 -15.900 -8.671 6.116 1.00 0.00 H new ATOM 216 N CYS A 18 -12.436 -5.500 2.347 1.00 0.00 N ATOM 217 CA CYS A 18 -11.249 -4.664 2.492 1.00 0.00 C ATOM 218 C CYS A 18 -10.277 -5.272 3.499 1.00 0.00 C ATOM 219 O CYS A 18 -10.678 -5.721 4.572 1.00 0.00 O ATOM 220 CB CYS A 18 -11.644 -3.254 2.935 1.00 0.00 C ATOM 221 SG CYS A 18 -10.280 -2.048 2.880 1.00 0.00 S ATOM 0 H CYS A 18 -13.278 -5.115 2.775 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.753 -4.607 1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.455 -2.899 2.299 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -12.033 -3.300 3.952 1.00 0.00 H new ATOM 0 HG CYS A 18 -10.735 -0.896 2.484 1.00 0.00 H new ATOM 226 N ASP A 19 -8.997 -5.281 3.144 1.00 0.00 N ATOM 227 CA ASP A 19 -7.966 -5.832 4.016 1.00 0.00 C ATOM 228 C ASP A 19 -7.636 -4.862 5.147 1.00 0.00 C ATOM 229 O ASP A 19 -7.300 -5.277 6.257 1.00 0.00 O ATOM 230 CB ASP A 19 -6.703 -6.147 3.213 1.00 0.00 C ATOM 231 CG ASP A 19 -6.674 -7.579 2.717 1.00 0.00 C ATOM 232 OD1 ASP A 19 -6.862 -8.497 3.542 1.00 0.00 O ATOM 233 OD2 ASP A 19 -6.465 -7.782 1.503 1.00 0.00 O ATOM 0 H ASP A 19 -8.648 -4.913 2.259 1.00 0.00 H new ATOM 0 HA ASP A 19 -8.349 -6.755 4.452 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -6.639 -5.469 2.362 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -5.826 -5.963 3.834 1.00 0.00 H new ATOM 238 N LYS A 20 -7.732 -3.569 4.858 1.00 0.00 N ATOM 239 CA LYS A 20 -7.445 -2.539 5.849 1.00 0.00 C ATOM 240 C LYS A 20 -8.496 -2.539 6.954 1.00 0.00 C ATOM 241 O LYS A 20 -8.189 -2.802 8.117 1.00 0.00 O ATOM 242 CB LYS A 20 -7.390 -1.163 5.183 1.00 0.00 C ATOM 243 CG LYS A 20 -7.077 -0.032 6.148 1.00 0.00 C ATOM 244 CD LYS A 20 -5.584 0.237 6.227 1.00 0.00 C ATOM 245 CE LYS A 20 -5.297 1.689 6.576 1.00 0.00 C ATOM 246 NZ LYS A 20 -5.688 2.612 5.475 1.00 0.00 N ATOM 0 H LYS A 20 -8.007 -3.209 3.944 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.475 -2.759 6.295 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.634 -1.179 4.398 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.347 -0.964 4.701 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.594 0.873 5.829 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.455 -0.283 7.139 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.135 -0.414 6.977 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.118 -0.008 5.272 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.837 1.958 7.484 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.235 1.808 6.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.311 3.562 5.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.302 2.262 4.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.725 2.658 5.412 1.00 0.00 H new ATOM 260 N CYS A 21 -9.738 -2.244 6.584 1.00 0.00 N ATOM 261 CA CYS A 21 -10.835 -2.211 7.543 1.00 0.00 C ATOM 262 C CYS A 21 -11.500 -3.580 7.657 1.00 0.00 C ATOM 263 O CYS A 21 -11.377 -4.259 8.675 1.00 0.00 O ATOM 264 CB CYS A 21 -11.869 -1.162 7.130 1.00 0.00 C ATOM 265 SG CYS A 21 -12.009 -0.925 5.329 1.00 0.00 S ATOM 0 H CYS A 21 -10.010 -2.024 5.626 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.425 -1.944 8.517 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -12.843 -1.452 7.524 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.609 -0.210 7.592 1.00 0.00 H new ATOM 0 HG CYS A 21 -11.053 -1.572 4.731 1.00 0.00 H new ATOM 270 N GLY A 22 -12.205 -3.979 6.602 1.00 0.00 N ATOM 271 CA GLY A 22 -12.878 -5.264 6.603 1.00 0.00 C ATOM 272 C GLY A 22 -14.346 -5.150 6.242 1.00 0.00 C ATOM 273 O GLY A 22 -15.206 -5.720 6.915 1.00 0.00 O ATOM 0 H GLY A 22 -12.322 -3.435 5.747 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.384 -5.930 5.896 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.784 -5.719 7.589 1.00 0.00 H new ATOM 277 N THR A 23 -14.635 -4.411 5.176 1.00 0.00 N ATOM 278 CA THR A 23 -16.009 -4.221 4.728 1.00 0.00 C ATOM 279 C THR A 23 -16.122 -4.384 3.216 1.00 0.00 C ATOM 280 O THR A 23 -15.337 -3.814 2.460 1.00 0.00 O ATOM 281 CB THR A 23 -16.543 -2.831 5.124 1.00 0.00 C ATOM 282 OG1 THR A 23 -15.729 -1.809 4.537 1.00 0.00 O ATOM 283 CG2 THR A 23 -16.559 -2.668 6.636 1.00 0.00 C ATOM 0 H THR A 23 -13.936 -3.934 4.607 1.00 0.00 H new ATOM 0 HA THR A 23 -16.610 -4.986 5.220 1.00 0.00 H new ATOM 0 HB THR A 23 -17.564 -2.739 4.754 1.00 0.00 H new ATOM 0 HG1 THR A 23 -16.075 -0.928 4.792 1.00 0.00 H new ATOM 0 HG21 THR A 23 -16.940 -1.679 6.891 1.00 0.00 H new ATOM 0 HG22 THR A 23 -17.202 -3.429 7.077 1.00 0.00 H new ATOM 0 HG23 THR A 23 -15.547 -2.778 7.025 1.00 0.00 H new ATOM 291 N GLY A 24 -17.105 -5.168 2.782 1.00 0.00 N ATOM 292 CA GLY A 24 -17.302 -5.392 1.362 1.00 0.00 C ATOM 293 C GLY A 24 -17.110 -4.130 0.544 1.00 0.00 C ATOM 294 O GLY A 24 -17.731 -3.103 0.820 1.00 0.00 O ATOM 0 H GLY A 24 -17.768 -5.651 3.388 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -16.604 -6.155 1.017 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.306 -5.781 1.194 1.00 0.00 H new ATOM 298 N ILE A 25 -16.248 -4.206 -0.464 1.00 0.00 N ATOM 299 CA ILE A 25 -15.976 -3.060 -1.324 1.00 0.00 C ATOM 300 C ILE A 25 -16.964 -2.997 -2.484 1.00 0.00 C ATOM 301 O ILE A 25 -17.524 -4.014 -2.893 1.00 0.00 O ATOM 302 CB ILE A 25 -14.544 -3.106 -1.887 1.00 0.00 C ATOM 303 CG1 ILE A 25 -13.526 -3.177 -0.746 1.00 0.00 C ATOM 304 CG2 ILE A 25 -14.280 -1.892 -2.765 1.00 0.00 C ATOM 305 CD1 ILE A 25 -12.169 -3.687 -1.177 1.00 0.00 C ATOM 0 H ILE A 25 -15.726 -5.048 -0.706 1.00 0.00 H new ATOM 0 HA ILE A 25 -16.086 -2.169 -0.706 1.00 0.00 H new ATOM 0 HB ILE A 25 -14.439 -4.002 -2.499 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -13.410 -2.184 -0.311 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -13.916 -3.825 0.038 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -13.263 -1.939 -3.155 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -14.987 -1.882 -3.594 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -14.400 -0.983 -2.175 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.499 -3.710 -0.317 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.271 -4.693 -1.585 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -11.757 -3.026 -1.940 1.00 0.00 H new ATOM 317 N VAL A 26 -17.173 -1.795 -3.012 1.00 0.00 N ATOM 318 CA VAL A 26 -18.091 -1.598 -4.127 1.00 0.00 C ATOM 319 C VAL A 26 -17.579 -0.522 -5.078 1.00 0.00 C ATOM 320 O VAL A 26 -17.199 0.568 -4.652 1.00 0.00 O ATOM 321 CB VAL A 26 -19.497 -1.206 -3.635 1.00 0.00 C ATOM 322 CG1 VAL A 26 -19.454 0.130 -2.907 1.00 0.00 C ATOM 323 CG2 VAL A 26 -20.474 -1.157 -4.799 1.00 0.00 C ATOM 0 H VAL A 26 -16.718 -0.943 -2.685 1.00 0.00 H new ATOM 0 HA VAL A 26 -18.152 -2.548 -4.657 1.00 0.00 H new ATOM 0 HB VAL A 26 -19.842 -1.965 -2.933 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -20.456 0.391 -2.566 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -18.787 0.055 -2.048 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -19.088 0.902 -3.584 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -21.462 -0.879 -4.433 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -20.136 -0.420 -5.527 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -20.525 -2.137 -5.272 1.00 0.00 H new ATOM 333 N GLY A 27 -17.571 -0.836 -6.370 1.00 0.00 N ATOM 334 CA GLY A 27 -17.103 0.114 -7.361 1.00 0.00 C ATOM 335 C GLY A 27 -15.591 0.176 -7.438 1.00 0.00 C ATOM 336 O GLY A 27 -14.913 -0.843 -7.305 1.00 0.00 O ATOM 0 H GLY A 27 -17.880 -1.732 -6.748 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.502 -0.159 -8.338 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.492 1.104 -7.123 1.00 0.00 H new ATOM 340 N VAL A 28 -15.059 1.375 -7.654 1.00 0.00 N ATOM 341 CA VAL A 28 -13.616 1.565 -7.749 1.00 0.00 C ATOM 342 C VAL A 28 -12.910 1.046 -6.501 1.00 0.00 C ATOM 343 O VAL A 28 -13.389 1.230 -5.382 1.00 0.00 O ATOM 344 CB VAL A 28 -13.258 3.050 -7.947 1.00 0.00 C ATOM 345 CG1 VAL A 28 -13.847 3.896 -6.828 1.00 0.00 C ATOM 346 CG2 VAL A 28 -11.749 3.228 -8.024 1.00 0.00 C ATOM 0 H VAL A 28 -15.605 2.229 -7.766 1.00 0.00 H new ATOM 0 HA VAL A 28 -13.278 0.998 -8.617 1.00 0.00 H new ATOM 0 HB VAL A 28 -13.689 3.387 -8.889 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -13.583 4.942 -6.985 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -14.932 3.792 -6.826 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -13.448 3.561 -5.870 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.514 4.283 -8.164 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.293 2.874 -7.099 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -11.357 2.654 -8.864 1.00 0.00 H new ATOM 356 N PHE A 29 -11.768 0.397 -6.701 1.00 0.00 N ATOM 357 CA PHE A 29 -10.995 -0.150 -5.593 1.00 0.00 C ATOM 358 C PHE A 29 -9.598 -0.555 -6.052 1.00 0.00 C ATOM 359 O PHE A 29 -9.305 -0.572 -7.247 1.00 0.00 O ATOM 360 CB PHE A 29 -11.715 -1.357 -4.987 1.00 0.00 C ATOM 361 CG PHE A 29 -12.049 -2.422 -5.992 1.00 0.00 C ATOM 362 CD1 PHE A 29 -11.044 -3.096 -6.667 1.00 0.00 C ATOM 363 CD2 PHE A 29 -13.369 -2.748 -6.263 1.00 0.00 C ATOM 364 CE1 PHE A 29 -11.348 -4.077 -7.592 1.00 0.00 C ATOM 365 CE2 PHE A 29 -13.678 -3.728 -7.187 1.00 0.00 C ATOM 366 CZ PHE A 29 -12.667 -4.392 -7.853 1.00 0.00 C ATOM 0 H PHE A 29 -11.357 0.237 -7.621 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.898 0.625 -4.833 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -11.089 -1.789 -4.206 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -12.634 -1.019 -4.508 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -10.011 -2.852 -6.468 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -14.164 -2.231 -5.747 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -10.555 -4.596 -8.110 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -14.710 -3.974 -7.388 1.00 0.00 H new ATOM 0 HZ PHE A 29 -12.907 -5.157 -8.577 1.00 0.00 H new ATOM 376 N VAL A 30 -8.737 -0.881 -5.092 1.00 0.00 N ATOM 377 CA VAL A 30 -7.370 -1.287 -5.396 1.00 0.00 C ATOM 378 C VAL A 30 -7.211 -2.800 -5.296 1.00 0.00 C ATOM 379 O VAL A 30 -7.107 -3.354 -4.201 1.00 0.00 O ATOM 380 CB VAL A 30 -6.360 -0.612 -4.450 1.00 0.00 C ATOM 381 CG1 VAL A 30 -4.972 -1.202 -4.641 1.00 0.00 C ATOM 382 CG2 VAL A 30 -6.345 0.893 -4.674 1.00 0.00 C ATOM 0 H VAL A 30 -8.963 -0.872 -4.097 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.166 -0.970 -6.419 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.669 -0.800 -3.422 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.272 -0.712 -3.964 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.998 -2.270 -4.426 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.649 -1.047 -5.671 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.626 1.354 -3.997 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.061 1.105 -5.705 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.338 1.300 -4.481 1.00 0.00 H new ATOM 392 N LYS A 31 -7.193 -3.465 -6.446 1.00 0.00 N ATOM 393 CA LYS A 31 -7.044 -4.915 -6.489 1.00 0.00 C ATOM 394 C LYS A 31 -5.574 -5.314 -6.402 1.00 0.00 C ATOM 395 O LYS A 31 -4.817 -5.147 -7.360 1.00 0.00 O ATOM 396 CB LYS A 31 -7.660 -5.473 -7.775 1.00 0.00 C ATOM 397 CG LYS A 31 -7.911 -6.970 -7.728 1.00 0.00 C ATOM 398 CD LYS A 31 -6.662 -7.757 -8.089 1.00 0.00 C ATOM 399 CE LYS A 31 -6.801 -9.225 -7.716 1.00 0.00 C ATOM 400 NZ LYS A 31 -7.486 -10.006 -8.783 1.00 0.00 N ATOM 0 H LYS A 31 -7.280 -3.023 -7.361 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.567 -5.335 -5.630 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.602 -4.961 -7.969 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.998 -5.250 -8.612 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.244 -7.253 -6.729 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.716 -7.227 -8.417 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.472 -7.669 -9.159 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.801 -7.330 -7.576 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.813 -9.648 -7.533 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.362 -9.312 -6.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.561 -11.001 -8.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.438 -9.618 -8.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.938 -9.945 -9.665 1.00 0.00 H new ATOM 414 N LEU A 32 -5.177 -5.844 -5.251 1.00 0.00 N ATOM 415 CA LEU A 32 -3.798 -6.269 -5.039 1.00 0.00 C ATOM 416 C LEU A 32 -3.575 -7.681 -5.573 1.00 0.00 C ATOM 417 O LEU A 32 -4.528 -8.430 -5.791 1.00 0.00 O ATOM 418 CB LEU A 32 -3.448 -6.213 -3.551 1.00 0.00 C ATOM 419 CG LEU A 32 -3.270 -4.815 -2.956 1.00 0.00 C ATOM 420 CD1 LEU A 32 -2.162 -4.065 -3.679 1.00 0.00 C ATOM 421 CD2 LEU A 32 -4.575 -4.037 -3.023 1.00 0.00 C ATOM 0 H LEU A 32 -5.791 -5.990 -4.450 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.146 -5.587 -5.585 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.232 -6.726 -2.994 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.526 -6.773 -3.394 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.987 -4.920 -1.909 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.049 -3.073 -3.242 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.226 -4.614 -3.579 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.416 -3.970 -4.735 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.430 -3.045 -2.595 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.889 -3.942 -4.062 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.343 -4.566 -2.459 1.00 0.00 H new ATOM 433 N ARG A 33 -2.312 -8.038 -5.778 1.00 0.00 N ATOM 434 CA ARG A 33 -1.964 -9.360 -6.284 1.00 0.00 C ATOM 435 C ARG A 33 -2.961 -10.408 -5.799 1.00 0.00 C ATOM 436 O ARG A 33 -3.796 -10.888 -6.566 1.00 0.00 O ATOM 437 CB ARG A 33 -0.550 -9.743 -5.843 1.00 0.00 C ATOM 438 CG ARG A 33 0.034 -10.911 -6.620 1.00 0.00 C ATOM 439 CD ARG A 33 1.271 -11.472 -5.936 1.00 0.00 C ATOM 440 NE ARG A 33 1.677 -12.755 -6.503 1.00 0.00 N ATOM 441 CZ ARG A 33 1.108 -13.912 -6.184 1.00 0.00 C ATOM 442 NH1 ARG A 33 0.115 -13.947 -5.306 1.00 0.00 N ATOM 443 NH2 ARG A 33 1.533 -15.038 -6.743 1.00 0.00 N ATOM 0 H ARG A 33 -1.512 -7.430 -5.601 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.001 -9.325 -7.373 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.104 -8.878 -5.957 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.565 -9.994 -4.782 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.716 -11.696 -6.718 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.290 -10.587 -7.629 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.091 -10.759 -6.029 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.073 -11.593 -4.871 1.00 0.00 H new ATOM 0 HE ARG A 33 2.439 -12.763 -7.181 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.214 -13.084 -4.873 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.320 -14.837 -5.063 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.297 -15.015 -7.418 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.095 -15.926 -6.497 1.00 0.00 H new ATOM 457 N ASP A 34 -2.868 -10.758 -4.521 1.00 0.00 N ATOM 458 CA ASP A 34 -3.762 -11.749 -3.932 1.00 0.00 C ATOM 459 C ASP A 34 -4.595 -11.131 -2.813 1.00 0.00 C ATOM 460 O ASP A 34 -5.239 -11.842 -2.041 1.00 0.00 O ATOM 461 CB ASP A 34 -2.960 -12.934 -3.393 1.00 0.00 C ATOM 462 CG ASP A 34 -3.802 -14.187 -3.252 1.00 0.00 C ATOM 463 OD1 ASP A 34 -4.517 -14.533 -4.216 1.00 0.00 O ATOM 464 OD2 ASP A 34 -3.746 -14.821 -2.178 1.00 0.00 O ATOM 0 H ASP A 34 -2.183 -10.370 -3.873 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.437 -12.102 -4.711 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -2.122 -13.136 -4.061 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.538 -12.672 -2.423 1.00 0.00 H new ATOM 469 N ARG A 35 -4.577 -9.805 -2.731 1.00 0.00 N ATOM 470 CA ARG A 35 -5.329 -9.092 -1.705 1.00 0.00 C ATOM 471 C ARG A 35 -6.193 -7.998 -2.326 1.00 0.00 C ATOM 472 O ARG A 35 -6.100 -7.724 -3.523 1.00 0.00 O ATOM 473 CB ARG A 35 -4.376 -8.482 -0.676 1.00 0.00 C ATOM 474 CG ARG A 35 -3.706 -9.512 0.219 1.00 0.00 C ATOM 475 CD ARG A 35 -4.693 -10.125 1.200 1.00 0.00 C ATOM 476 NE ARG A 35 -4.307 -11.477 1.593 1.00 0.00 N ATOM 477 CZ ARG A 35 -5.171 -12.475 1.741 1.00 0.00 C ATOM 478 NH1 ARG A 35 -6.464 -12.273 1.529 1.00 0.00 N ATOM 479 NH2 ARG A 35 -4.742 -13.678 2.101 1.00 0.00 N ATOM 0 H ARG A 35 -4.050 -9.202 -3.363 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.982 -9.807 -1.206 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.608 -7.912 -1.198 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.929 -7.777 -0.054 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -3.266 -10.298 -0.395 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.890 -9.042 0.768 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -4.761 -9.495 2.087 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.685 -10.148 0.749 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.319 -11.666 1.763 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.797 -11.350 1.252 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -7.126 -13.041 1.643 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.748 -13.837 2.264 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.406 -14.444 2.214 1.00 0.00 H new ATOM 493 N HIS A 36 -7.033 -7.377 -1.504 1.00 0.00 N ATOM 494 CA HIS A 36 -7.913 -6.313 -1.972 1.00 0.00 C ATOM 495 C HIS A 36 -8.072 -5.231 -0.908 1.00 0.00 C ATOM 496 O HIS A 36 -8.247 -5.530 0.273 1.00 0.00 O ATOM 497 CB HIS A 36 -9.283 -6.882 -2.345 1.00 0.00 C ATOM 498 CG HIS A 36 -9.244 -7.821 -3.512 1.00 0.00 C ATOM 499 ND1 HIS A 36 -8.905 -9.152 -3.395 1.00 0.00 N ATOM 500 CD2 HIS A 36 -9.505 -7.614 -4.823 1.00 0.00 C ATOM 501 CE1 HIS A 36 -8.958 -9.723 -4.585 1.00 0.00 C ATOM 502 NE2 HIS A 36 -9.320 -8.811 -5.469 1.00 0.00 N ATOM 0 H HIS A 36 -7.123 -7.592 -0.511 1.00 0.00 H new ATOM 0 HA HIS A 36 -7.460 -5.865 -2.856 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -9.697 -7.404 -1.483 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -9.959 -6.058 -2.574 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -8.653 -9.622 -2.526 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -9.803 -6.681 -5.277 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -8.742 -10.759 -4.799 1.00 0.00 H new ATOM 511 N ARG A 37 -8.008 -3.974 -1.335 1.00 0.00 N ATOM 512 CA ARG A 37 -8.142 -2.848 -0.418 1.00 0.00 C ATOM 513 C ARG A 37 -8.829 -1.670 -1.101 1.00 0.00 C ATOM 514 O ARG A 37 -8.817 -1.556 -2.327 1.00 0.00 O ATOM 515 CB ARG A 37 -6.768 -2.420 0.102 1.00 0.00 C ATOM 516 CG ARG A 37 -6.301 -3.212 1.312 1.00 0.00 C ATOM 517 CD ARG A 37 -5.214 -2.473 2.076 1.00 0.00 C ATOM 518 NE ARG A 37 -4.583 -3.319 3.086 1.00 0.00 N ATOM 519 CZ ARG A 37 -3.822 -2.848 4.068 1.00 0.00 C ATOM 520 NH1 ARG A 37 -3.600 -1.545 4.172 1.00 0.00 N ATOM 521 NH2 ARG A 37 -3.282 -3.681 4.948 1.00 0.00 N ATOM 0 H ARG A 37 -7.864 -3.710 -2.310 1.00 0.00 H new ATOM 0 HA ARG A 37 -8.758 -3.168 0.423 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -6.036 -2.530 -0.698 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.801 -1.362 0.361 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.147 -3.401 1.973 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -5.925 -4.183 0.990 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.457 -2.117 1.377 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -5.643 -1.593 2.556 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.735 -4.326 3.035 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.014 -0.902 3.497 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.015 -1.186 4.927 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.451 -4.684 4.871 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.698 -3.318 5.702 1.00 0.00 H new ATOM 535 N HIS A 38 -9.428 -0.795 -0.300 1.00 0.00 N ATOM 536 CA HIS A 38 -10.120 0.376 -0.827 1.00 0.00 C ATOM 537 C HIS A 38 -9.136 1.340 -1.481 1.00 0.00 C ATOM 538 O HIS A 38 -7.925 1.271 -1.267 1.00 0.00 O ATOM 539 CB HIS A 38 -10.885 1.088 0.289 1.00 0.00 C ATOM 540 CG HIS A 38 -12.231 0.493 0.566 1.00 0.00 C ATOM 541 ND1 HIS A 38 -12.577 -0.049 1.786 1.00 0.00 N ATOM 542 CD2 HIS A 38 -13.320 0.359 -0.226 1.00 0.00 C ATOM 543 CE1 HIS A 38 -13.821 -0.492 1.731 1.00 0.00 C ATOM 544 NE2 HIS A 38 -14.294 -0.257 0.521 1.00 0.00 N ATOM 0 H HIS A 38 -9.448 -0.875 0.717 1.00 0.00 H new ATOM 0 HA HIS A 38 -10.828 0.039 -1.584 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -10.290 1.060 1.202 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -11.009 2.137 0.021 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -13.407 0.677 -1.254 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -14.359 -0.966 2.539 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -15.231 -0.494 0.194 1.00 0.00 H new ATOM 552 N PRO A 39 -9.665 2.262 -2.299 1.00 0.00 N ATOM 553 CA PRO A 39 -8.850 3.258 -3.002 1.00 0.00 C ATOM 554 C PRO A 39 -8.259 4.297 -2.054 1.00 0.00 C ATOM 555 O PRO A 39 -7.406 5.093 -2.445 1.00 0.00 O ATOM 556 CB PRO A 39 -9.844 3.916 -3.963 1.00 0.00 C ATOM 557 CG PRO A 39 -11.175 3.721 -3.323 1.00 0.00 C ATOM 558 CD PRO A 39 -11.099 2.404 -2.602 1.00 0.00 C ATOM 0 HA PRO A 39 -7.992 2.805 -3.499 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -9.621 4.974 -4.099 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -9.807 3.453 -4.949 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -11.398 4.533 -2.630 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -11.969 3.712 -4.069 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -11.703 2.407 -1.695 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -11.461 1.585 -3.223 1.00 0.00 H new ATOM 566 N GLU A 40 -8.718 4.281 -0.806 1.00 0.00 N ATOM 567 CA GLU A 40 -8.234 5.223 0.197 1.00 0.00 C ATOM 568 C GLU A 40 -7.393 4.510 1.251 1.00 0.00 C ATOM 569 O GLU A 40 -6.461 5.087 1.813 1.00 0.00 O ATOM 570 CB GLU A 40 -9.409 5.939 0.865 1.00 0.00 C ATOM 571 CG GLU A 40 -10.234 5.041 1.772 1.00 0.00 C ATOM 572 CD GLU A 40 -11.018 5.821 2.809 1.00 0.00 C ATOM 573 OE1 GLU A 40 -11.772 6.736 2.417 1.00 0.00 O ATOM 574 OE2 GLU A 40 -10.878 5.517 4.012 1.00 0.00 O ATOM 0 H GLU A 40 -9.423 3.627 -0.466 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.607 5.960 -0.306 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -9.028 6.778 1.447 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -10.057 6.355 0.093 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -10.924 4.454 1.166 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.574 4.335 2.276 1.00 0.00 H new ATOM 581 N CYS A 41 -7.728 3.251 1.515 1.00 0.00 N ATOM 582 CA CYS A 41 -7.006 2.458 2.502 1.00 0.00 C ATOM 583 C CYS A 41 -5.661 1.995 1.949 1.00 0.00 C ATOM 584 O CYS A 41 -4.735 1.701 2.706 1.00 0.00 O ATOM 585 CB CYS A 41 -7.841 1.247 2.924 1.00 0.00 C ATOM 586 SG CYS A 41 -9.491 1.670 3.569 1.00 0.00 S ATOM 0 H CYS A 41 -8.496 2.758 1.058 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.824 3.086 3.374 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.957 0.583 2.068 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.296 0.691 3.687 1.00 0.00 H new ATOM 0 HG CYS A 41 -10.190 0.584 3.717 1.00 0.00 H new ATOM 591 N TYR A 42 -5.562 1.933 0.626 1.00 0.00 N ATOM 592 CA TYR A 42 -4.332 1.504 -0.028 1.00 0.00 C ATOM 593 C TYR A 42 -3.113 2.142 0.630 1.00 0.00 C ATOM 594 O TYR A 42 -1.995 1.640 0.513 1.00 0.00 O ATOM 595 CB TYR A 42 -4.369 1.862 -1.515 1.00 0.00 C ATOM 596 CG TYR A 42 -3.069 1.586 -2.237 1.00 0.00 C ATOM 597 CD1 TYR A 42 -2.375 0.401 -2.030 1.00 0.00 C ATOM 598 CD2 TYR A 42 -2.535 2.512 -3.125 1.00 0.00 C ATOM 599 CE1 TYR A 42 -1.186 0.145 -2.687 1.00 0.00 C ATOM 600 CE2 TYR A 42 -1.348 2.264 -3.787 1.00 0.00 C ATOM 601 CZ TYR A 42 -0.677 1.079 -3.564 1.00 0.00 C ATOM 602 OH TYR A 42 0.506 0.829 -4.221 1.00 0.00 O ATOM 0 H TYR A 42 -6.318 2.174 -0.014 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.253 0.422 0.077 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.169 1.299 -1.996 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.616 2.919 -1.620 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -2.771 -0.333 -1.344 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -3.057 3.441 -3.301 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -0.659 -0.782 -2.514 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -0.947 2.994 -4.475 1.00 0.00 H new ATOM 0 HH TYR A 42 0.966 1.676 -4.400 1.00 0.00 H new ATOM 612 N VAL A 43 -3.337 3.254 1.323 1.00 0.00 N ATOM 613 CA VAL A 43 -2.259 3.962 2.003 1.00 0.00 C ATOM 614 C VAL A 43 -1.468 3.023 2.906 1.00 0.00 C ATOM 615 O VAL A 43 -1.965 1.974 3.317 1.00 0.00 O ATOM 616 CB VAL A 43 -2.799 5.132 2.846 1.00 0.00 C ATOM 617 CG1 VAL A 43 -3.636 6.068 1.986 1.00 0.00 C ATOM 618 CG2 VAL A 43 -3.609 4.611 4.023 1.00 0.00 C ATOM 0 H VAL A 43 -4.256 3.684 1.428 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.602 4.356 1.228 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.952 5.696 3.238 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.009 6.889 2.599 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -3.022 6.468 1.179 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.477 5.519 1.563 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.983 5.451 4.608 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.450 4.023 3.654 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -2.976 3.985 4.652 1.00 0.00 H new ATOM 628 N CYS A 44 -0.233 3.406 3.212 1.00 0.00 N ATOM 629 CA CYS A 44 0.629 2.598 4.067 1.00 0.00 C ATOM 630 C CYS A 44 -0.079 2.240 5.370 1.00 0.00 C ATOM 631 O CYS A 44 -0.945 2.977 5.843 1.00 0.00 O ATOM 632 CB CYS A 44 1.928 3.347 4.369 1.00 0.00 C ATOM 633 SG CYS A 44 3.053 2.460 5.495 1.00 0.00 S ATOM 0 H CYS A 44 0.194 4.271 2.881 1.00 0.00 H new ATOM 0 HA CYS A 44 0.864 1.675 3.536 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.449 3.542 3.432 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.684 4.315 4.805 1.00 0.00 H new ATOM 0 HG CYS A 44 2.848 1.180 5.394 1.00 0.00 H new ATOM 638 N THR A 45 0.295 1.102 5.947 1.00 0.00 N ATOM 639 CA THR A 45 -0.305 0.644 7.194 1.00 0.00 C ATOM 640 C THR A 45 0.439 1.207 8.400 1.00 0.00 C ATOM 641 O THR A 45 -0.162 1.482 9.439 1.00 0.00 O ATOM 642 CB THR A 45 -0.313 -0.894 7.282 1.00 0.00 C ATOM 643 OG1 THR A 45 -1.026 -1.444 6.169 1.00 0.00 O ATOM 644 CG2 THR A 45 -0.954 -1.358 8.581 1.00 0.00 C ATOM 0 H THR A 45 1.011 0.481 5.570 1.00 0.00 H new ATOM 0 HA THR A 45 -1.333 1.006 7.203 1.00 0.00 H new ATOM 0 HB THR A 45 0.719 -1.243 7.260 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.411 -1.571 5.417 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.948 -2.447 8.621 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.392 -0.961 9.426 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.982 -0.999 8.628 1.00 0.00 H new ATOM 652 N ASP A 46 1.749 1.376 8.255 1.00 0.00 N ATOM 653 CA ASP A 46 2.574 1.908 9.333 1.00 0.00 C ATOM 654 C ASP A 46 2.239 3.372 9.602 1.00 0.00 C ATOM 655 O ASP A 46 1.786 3.726 10.691 1.00 0.00 O ATOM 656 CB ASP A 46 4.057 1.767 8.986 1.00 0.00 C ATOM 657 CG ASP A 46 4.942 1.763 10.217 1.00 0.00 C ATOM 658 OD1 ASP A 46 4.495 1.257 11.267 1.00 0.00 O ATOM 659 OD2 ASP A 46 6.082 2.267 10.130 1.00 0.00 O ATOM 0 H ASP A 46 2.262 1.152 7.402 1.00 0.00 H new ATOM 0 HA ASP A 46 2.364 1.334 10.235 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.210 0.843 8.429 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.354 2.587 8.332 1.00 0.00 H new ATOM 664 N CYS A 47 2.467 4.219 8.604 1.00 0.00 N ATOM 665 CA CYS A 47 2.191 5.645 8.732 1.00 0.00 C ATOM 666 C CYS A 47 0.818 5.987 8.161 1.00 0.00 C ATOM 667 O CYS A 47 -0.076 6.422 8.885 1.00 0.00 O ATOM 668 CB CYS A 47 3.270 6.460 8.018 1.00 0.00 C ATOM 669 SG CYS A 47 3.869 5.708 6.470 1.00 0.00 S ATOM 0 H CYS A 47 2.843 3.942 7.697 1.00 0.00 H new ATOM 0 HA CYS A 47 2.197 5.897 9.792 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.875 7.452 7.798 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.114 6.596 8.694 1.00 0.00 H new ATOM 0 HG CYS A 47 3.247 4.585 6.264 1.00 0.00 H new ATOM 674 N GLY A 48 0.659 5.785 6.856 1.00 0.00 N ATOM 675 CA GLY A 48 -0.607 6.077 6.210 1.00 0.00 C ATOM 676 C GLY A 48 -0.460 7.058 5.063 1.00 0.00 C ATOM 677 O GLY A 48 -1.231 8.011 4.948 1.00 0.00 O ATOM 0 H GLY A 48 1.384 5.425 6.236 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -1.044 5.150 5.838 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.301 6.484 6.945 1.00 0.00 H new ATOM 681 N THR A 49 0.534 6.825 4.211 1.00 0.00 N ATOM 682 CA THR A 49 0.781 7.697 3.070 1.00 0.00 C ATOM 683 C THR A 49 0.243 7.083 1.783 1.00 0.00 C ATOM 684 O THR A 49 0.326 5.873 1.579 1.00 0.00 O ATOM 685 CB THR A 49 2.285 7.984 2.898 1.00 0.00 C ATOM 686 OG1 THR A 49 2.478 9.021 1.930 1.00 0.00 O ATOM 687 CG2 THR A 49 3.029 6.730 2.462 1.00 0.00 C ATOM 0 H THR A 49 1.180 6.040 4.290 1.00 0.00 H new ATOM 0 HA THR A 49 0.260 8.633 3.269 1.00 0.00 H new ATOM 0 HB THR A 49 2.683 8.307 3.860 1.00 0.00 H new ATOM 0 HG1 THR A 49 3.414 9.310 1.942 1.00 0.00 H new ATOM 0 HG21 THR A 49 4.089 6.957 2.347 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.904 5.952 3.216 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.628 6.381 1.511 1.00 0.00 H new ATOM 695 N ASN A 50 -0.310 7.926 0.917 1.00 0.00 N ATOM 696 CA ASN A 50 -0.863 7.466 -0.352 1.00 0.00 C ATOM 697 C ASN A 50 0.205 6.769 -1.190 1.00 0.00 C ATOM 698 O ASN A 50 1.128 7.409 -1.697 1.00 0.00 O ATOM 699 CB ASN A 50 -1.451 8.643 -1.133 1.00 0.00 C ATOM 700 CG ASN A 50 -2.520 8.207 -2.117 1.00 0.00 C ATOM 701 OD1 ASN A 50 -2.296 8.195 -3.328 1.00 0.00 O ATOM 702 ND2 ASN A 50 -3.689 7.846 -1.600 1.00 0.00 N ATOM 0 H ASN A 50 -0.387 8.931 1.071 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.656 6.750 -0.136 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.876 9.363 -0.434 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -0.652 9.154 -1.671 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -4.446 7.543 -2.213 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -3.830 7.872 -0.590 1.00 0.00 H new ATOM 709 N LEU A 51 0.073 5.455 -1.332 1.00 0.00 N ATOM 710 CA LEU A 51 1.026 4.670 -2.109 1.00 0.00 C ATOM 711 C LEU A 51 0.614 4.609 -3.576 1.00 0.00 C ATOM 712 O LEU A 51 1.102 3.773 -4.336 1.00 0.00 O ATOM 713 CB LEU A 51 1.135 3.254 -1.539 1.00 0.00 C ATOM 714 CG LEU A 51 1.320 3.152 -0.025 1.00 0.00 C ATOM 715 CD1 LEU A 51 1.315 1.697 0.417 1.00 0.00 C ATOM 716 CD2 LEU A 51 2.610 3.837 0.403 1.00 0.00 C ATOM 0 H LEU A 51 -0.684 4.911 -0.919 1.00 0.00 H new ATOM 0 HA LEU A 51 1.999 5.158 -2.044 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.235 2.704 -1.813 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.974 2.753 -2.022 1.00 0.00 H new ATOM 0 HG LEU A 51 0.485 3.660 0.458 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.448 1.645 1.498 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.365 1.238 0.146 1.00 0.00 H new ATOM 0 HD13 LEU A 51 2.129 1.165 -0.075 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.725 3.754 1.484 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.457 3.359 -0.089 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.574 4.889 0.122 1.00 0.00 H new ATOM 728 N LYS A 52 -0.287 5.504 -3.969 1.00 0.00 N ATOM 729 CA LYS A 52 -0.763 5.556 -5.346 1.00 0.00 C ATOM 730 C LYS A 52 0.379 5.875 -6.305 1.00 0.00 C ATOM 731 O LYS A 52 0.540 5.217 -7.332 1.00 0.00 O ATOM 732 CB LYS A 52 -1.869 6.605 -5.486 1.00 0.00 C ATOM 733 CG LYS A 52 -2.626 6.520 -6.800 1.00 0.00 C ATOM 734 CD LYS A 52 -3.912 7.328 -6.756 1.00 0.00 C ATOM 735 CE LYS A 52 -3.630 8.822 -6.723 1.00 0.00 C ATOM 736 NZ LYS A 52 -3.260 9.346 -8.067 1.00 0.00 N ATOM 0 H LYS A 52 -0.702 6.203 -3.353 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.166 4.576 -5.602 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.574 6.490 -4.662 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.430 7.598 -5.393 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.994 6.885 -7.609 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.857 5.478 -7.021 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.522 7.091 -7.628 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -4.490 7.046 -5.876 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.511 9.350 -6.357 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -2.822 9.024 -6.019 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -3.076 10.367 -8.003 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -2.405 8.860 -8.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -4.041 9.177 -8.733 1.00 0.00 H new ATOM 750 N GLN A 53 1.168 6.888 -5.962 1.00 0.00 N ATOM 751 CA GLN A 53 2.295 7.293 -6.794 1.00 0.00 C ATOM 752 C GLN A 53 3.600 6.708 -6.264 1.00 0.00 C ATOM 753 O GLN A 53 4.445 6.248 -7.033 1.00 0.00 O ATOM 754 CB GLN A 53 2.392 8.819 -6.851 1.00 0.00 C ATOM 755 CG GLN A 53 1.187 9.481 -7.497 1.00 0.00 C ATOM 756 CD GLN A 53 1.142 10.977 -7.254 1.00 0.00 C ATOM 757 OE1 GLN A 53 2.167 11.658 -7.312 1.00 0.00 O ATOM 758 NE2 GLN A 53 -0.048 11.497 -6.980 1.00 0.00 N ATOM 0 H GLN A 53 1.048 7.443 -5.115 1.00 0.00 H new ATOM 0 HA GLN A 53 2.128 6.909 -7.800 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.509 9.205 -5.839 1.00 0.00 H new ATOM 0 HB3 GLN A 53 3.289 9.097 -7.404 1.00 0.00 H new ATOM 0 HG2 GLN A 53 1.205 9.292 -8.570 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.276 9.026 -7.109 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -0.871 10.896 -6.942 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -0.140 12.498 -6.807 1.00 0.00 H new ATOM 767 N LYS A 54 3.760 6.729 -4.945 1.00 0.00 N ATOM 768 CA LYS A 54 4.961 6.200 -4.311 1.00 0.00 C ATOM 769 C LYS A 54 5.101 4.704 -4.572 1.00 0.00 C ATOM 770 O LYS A 54 6.116 4.248 -5.098 1.00 0.00 O ATOM 771 CB LYS A 54 4.925 6.464 -2.804 1.00 0.00 C ATOM 772 CG LYS A 54 4.723 7.927 -2.447 1.00 0.00 C ATOM 773 CD LYS A 54 4.613 8.124 -0.944 1.00 0.00 C ATOM 774 CE LYS A 54 5.972 8.386 -0.315 1.00 0.00 C ATOM 775 NZ LYS A 54 5.853 9.106 0.983 1.00 0.00 N ATOM 0 H LYS A 54 3.072 7.107 -4.294 1.00 0.00 H new ATOM 0 HA LYS A 54 5.823 6.708 -4.743 1.00 0.00 H new ATOM 0 HB2 LYS A 54 4.122 5.876 -2.360 1.00 0.00 H new ATOM 0 HB3 LYS A 54 5.858 6.116 -2.360 1.00 0.00 H new ATOM 0 HG2 LYS A 54 5.556 8.515 -2.832 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.820 8.299 -2.931 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.946 8.960 -0.734 1.00 0.00 H new ATOM 0 HD3 LYS A 54 4.166 7.239 -0.492 1.00 0.00 H new ATOM 0 HE2 LYS A 54 6.489 7.439 -0.159 1.00 0.00 H new ATOM 0 HE3 LYS A 54 6.583 8.973 -1.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 6.778 9.503 1.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 5.160 9.876 0.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 5.538 8.443 1.720 1.00 0.00 H new ATOM 789 N GLY A 55 4.074 3.944 -4.203 1.00 0.00 N ATOM 790 CA GLY A 55 4.103 2.508 -4.407 1.00 0.00 C ATOM 791 C GLY A 55 3.925 1.735 -3.116 1.00 0.00 C ATOM 792 O GLY A 55 4.143 2.271 -2.028 1.00 0.00 O ATOM 0 H GLY A 55 3.223 4.298 -3.766 1.00 0.00 H new ATOM 0 HA2 GLY A 55 3.315 2.228 -5.106 1.00 0.00 H new ATOM 0 HA3 GLY A 55 5.051 2.229 -4.866 1.00 0.00 H new ATOM 796 N HIS A 56 3.528 0.472 -3.233 1.00 0.00 N ATOM 797 CA HIS A 56 3.320 -0.376 -2.065 1.00 0.00 C ATOM 798 C HIS A 56 4.153 -1.650 -2.163 1.00 0.00 C ATOM 799 O HIS A 56 4.599 -2.031 -3.246 1.00 0.00 O ATOM 800 CB HIS A 56 1.839 -0.731 -1.923 1.00 0.00 C ATOM 801 CG HIS A 56 1.424 -1.909 -2.748 1.00 0.00 C ATOM 802 ND1 HIS A 56 0.828 -1.788 -3.986 1.00 0.00 N ATOM 803 CD2 HIS A 56 1.522 -3.237 -2.509 1.00 0.00 C ATOM 804 CE1 HIS A 56 0.576 -2.991 -4.471 1.00 0.00 C ATOM 805 NE2 HIS A 56 0.989 -3.888 -3.594 1.00 0.00 N ATOM 0 H HIS A 56 3.344 0.013 -4.125 1.00 0.00 H new ATOM 0 HA HIS A 56 3.639 0.179 -1.183 1.00 0.00 H new ATOM 0 HB2 HIS A 56 1.622 -0.937 -0.875 1.00 0.00 H new ATOM 0 HB3 HIS A 56 1.238 0.132 -2.209 1.00 0.00 H new ATOM 0 HD1 HIS A 56 0.615 -0.907 -4.454 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.942 -3.699 -1.628 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.111 -3.204 -5.422 1.00 0.00 H new ATOM 0 HE2 HIS A 56 0.923 -4.900 -3.705 1.00 0.00 H new ATOM 814 N PHE A 57 4.361 -2.305 -1.026 1.00 0.00 N ATOM 815 CA PHE A 57 5.142 -3.536 -0.984 1.00 0.00 C ATOM 816 C PHE A 57 4.384 -4.636 -0.246 1.00 0.00 C ATOM 817 O PHE A 57 3.567 -4.361 0.632 1.00 0.00 O ATOM 818 CB PHE A 57 6.490 -3.286 -0.305 1.00 0.00 C ATOM 819 CG PHE A 57 7.575 -2.875 -1.259 1.00 0.00 C ATOM 820 CD1 PHE A 57 7.766 -1.540 -1.577 1.00 0.00 C ATOM 821 CD2 PHE A 57 8.403 -3.823 -1.838 1.00 0.00 C ATOM 822 CE1 PHE A 57 8.763 -1.158 -2.455 1.00 0.00 C ATOM 823 CE2 PHE A 57 9.401 -3.447 -2.717 1.00 0.00 C ATOM 824 CZ PHE A 57 9.582 -2.113 -3.025 1.00 0.00 C ATOM 0 H PHE A 57 4.000 -2.004 -0.121 1.00 0.00 H new ATOM 0 HA PHE A 57 5.314 -3.863 -2.009 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.369 -2.510 0.451 1.00 0.00 H new ATOM 0 HB3 PHE A 57 6.799 -4.192 0.216 1.00 0.00 H new ATOM 0 HD1 PHE A 57 7.129 -0.789 -1.134 1.00 0.00 H new ATOM 0 HD2 PHE A 57 8.267 -4.868 -1.600 1.00 0.00 H new ATOM 0 HE1 PHE A 57 8.901 -0.114 -2.695 1.00 0.00 H new ATOM 0 HE2 PHE A 57 10.039 -4.196 -3.163 1.00 0.00 H new ATOM 0 HZ PHE A 57 10.363 -1.817 -3.710 1.00 0.00 H new ATOM 834 N PHE A 58 4.662 -5.884 -0.610 1.00 0.00 N ATOM 835 CA PHE A 58 4.007 -7.026 0.015 1.00 0.00 C ATOM 836 C PHE A 58 4.864 -7.597 1.141 1.00 0.00 C ATOM 837 O PHE A 58 5.917 -8.186 0.897 1.00 0.00 O ATOM 838 CB PHE A 58 3.724 -8.112 -1.026 1.00 0.00 C ATOM 839 CG PHE A 58 2.494 -7.849 -1.847 1.00 0.00 C ATOM 840 CD1 PHE A 58 1.245 -7.794 -1.249 1.00 0.00 C ATOM 841 CD2 PHE A 58 2.586 -7.659 -3.216 1.00 0.00 C ATOM 842 CE1 PHE A 58 0.111 -7.553 -2.001 1.00 0.00 C ATOM 843 CE2 PHE A 58 1.455 -7.416 -3.973 1.00 0.00 C ATOM 844 CZ PHE A 58 0.216 -7.364 -3.365 1.00 0.00 C ATOM 0 H PHE A 58 5.337 -6.129 -1.335 1.00 0.00 H new ATOM 0 HA PHE A 58 3.063 -6.683 0.439 1.00 0.00 H new ATOM 0 HB2 PHE A 58 4.583 -8.199 -1.691 1.00 0.00 H new ATOM 0 HB3 PHE A 58 3.615 -9.071 -0.519 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.157 -7.941 -0.183 1.00 0.00 H new ATOM 0 HD2 PHE A 58 3.552 -7.701 -3.697 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.856 -7.512 -1.523 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.540 -7.267 -5.039 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.669 -7.176 -3.955 1.00 0.00 H new ATOM 854 N VAL A 59 4.406 -7.416 2.375 1.00 0.00 N ATOM 855 CA VAL A 59 5.130 -7.913 3.540 1.00 0.00 C ATOM 856 C VAL A 59 4.172 -8.468 4.587 1.00 0.00 C ATOM 857 O VAL A 59 3.368 -7.733 5.158 1.00 0.00 O ATOM 858 CB VAL A 59 5.988 -6.806 4.181 1.00 0.00 C ATOM 859 CG1 VAL A 59 6.737 -7.344 5.390 1.00 0.00 C ATOM 860 CG2 VAL A 59 6.954 -6.223 3.160 1.00 0.00 C ATOM 0 H VAL A 59 3.537 -6.929 2.595 1.00 0.00 H new ATOM 0 HA VAL A 59 5.783 -8.712 3.190 1.00 0.00 H new ATOM 0 HB VAL A 59 5.327 -6.008 4.519 1.00 0.00 H new ATOM 0 HG11 VAL A 59 7.338 -6.548 5.830 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.023 -7.709 6.128 1.00 0.00 H new ATOM 0 HG13 VAL A 59 7.388 -8.161 5.080 1.00 0.00 H new ATOM 0 HG21 VAL A 59 7.552 -5.442 3.630 1.00 0.00 H new ATOM 0 HG22 VAL A 59 7.611 -7.010 2.790 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.392 -5.798 2.328 1.00 0.00 H new ATOM 870 N GLU A 60 4.264 -9.771 4.833 1.00 0.00 N ATOM 871 CA GLU A 60 3.404 -10.426 5.812 1.00 0.00 C ATOM 872 C GLU A 60 1.932 -10.236 5.457 1.00 0.00 C ATOM 873 O GLU A 60 1.097 -9.997 6.329 1.00 0.00 O ATOM 874 CB GLU A 60 3.676 -9.874 7.213 1.00 0.00 C ATOM 875 CG GLU A 60 5.056 -10.222 7.747 1.00 0.00 C ATOM 876 CD GLU A 60 5.106 -11.598 8.381 1.00 0.00 C ATOM 877 OE1 GLU A 60 4.184 -11.927 9.157 1.00 0.00 O ATOM 878 OE2 GLU A 60 6.065 -12.347 8.101 1.00 0.00 O ATOM 0 H GLU A 60 4.925 -10.394 4.368 1.00 0.00 H new ATOM 0 HA GLU A 60 3.629 -11.492 5.799 1.00 0.00 H new ATOM 0 HB2 GLU A 60 3.565 -8.790 7.195 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.922 -10.260 7.899 1.00 0.00 H new ATOM 0 HG2 GLU A 60 5.779 -10.175 6.933 1.00 0.00 H new ATOM 0 HG3 GLU A 60 5.355 -9.476 8.483 1.00 0.00 H new ATOM 885 N ASP A 61 1.622 -10.344 4.170 1.00 0.00 N ATOM 886 CA ASP A 61 0.251 -10.185 3.697 1.00 0.00 C ATOM 887 C ASP A 61 -0.262 -8.778 3.984 1.00 0.00 C ATOM 888 O ASP A 61 -1.453 -8.579 4.226 1.00 0.00 O ATOM 889 CB ASP A 61 -0.661 -11.219 4.358 1.00 0.00 C ATOM 890 CG ASP A 61 -1.931 -11.461 3.566 1.00 0.00 C ATOM 891 OD1 ASP A 61 -1.887 -12.251 2.600 1.00 0.00 O ATOM 892 OD2 ASP A 61 -2.970 -10.858 3.910 1.00 0.00 O ATOM 0 H ASP A 61 2.301 -10.541 3.435 1.00 0.00 H new ATOM 0 HA ASP A 61 0.243 -10.342 2.618 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -0.120 -12.159 4.468 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -0.921 -10.882 5.361 1.00 0.00 H new ATOM 897 N GLN A 62 0.643 -7.805 3.956 1.00 0.00 N ATOM 898 CA GLN A 62 0.281 -6.417 4.214 1.00 0.00 C ATOM 899 C GLN A 62 0.896 -5.490 3.171 1.00 0.00 C ATOM 900 O GLN A 62 1.686 -5.923 2.331 1.00 0.00 O ATOM 901 CB GLN A 62 0.737 -6.001 5.614 1.00 0.00 C ATOM 902 CG GLN A 62 -0.178 -6.495 6.723 1.00 0.00 C ATOM 903 CD GLN A 62 -1.496 -5.748 6.770 1.00 0.00 C ATOM 904 OE1 GLN A 62 -1.562 -4.612 7.241 1.00 0.00 O ATOM 905 NE2 GLN A 62 -2.554 -6.382 6.279 1.00 0.00 N ATOM 0 H GLN A 62 1.632 -7.953 3.757 1.00 0.00 H new ATOM 0 HA GLN A 62 -0.804 -6.334 4.152 1.00 0.00 H new ATOM 0 HB2 GLN A 62 1.743 -6.382 5.788 1.00 0.00 H new ATOM 0 HB3 GLN A 62 0.796 -4.914 5.660 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -0.372 -7.558 6.581 1.00 0.00 H new ATOM 0 HG3 GLN A 62 0.330 -6.389 7.682 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -2.453 -7.323 5.898 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -3.467 -5.928 6.282 1.00 0.00 H new ATOM 914 N ILE A 63 0.527 -4.215 3.228 1.00 0.00 N ATOM 915 CA ILE A 63 1.043 -3.228 2.288 1.00 0.00 C ATOM 916 C ILE A 63 1.774 -2.105 3.016 1.00 0.00 C ATOM 917 O ILE A 63 1.343 -1.656 4.079 1.00 0.00 O ATOM 918 CB ILE A 63 -0.085 -2.621 1.433 1.00 0.00 C ATOM 919 CG1 ILE A 63 -1.105 -1.911 2.325 1.00 0.00 C ATOM 920 CG2 ILE A 63 -0.761 -3.703 0.603 1.00 0.00 C ATOM 921 CD1 ILE A 63 -1.832 -0.781 1.631 1.00 0.00 C ATOM 0 H ILE A 63 -0.127 -3.841 3.915 1.00 0.00 H new ATOM 0 HA ILE A 63 1.742 -3.750 1.635 1.00 0.00 H new ATOM 0 HB ILE A 63 0.349 -1.887 0.754 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.835 -2.639 2.679 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.595 -1.518 3.205 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -1.556 -3.259 0.004 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -0.027 -4.168 -0.055 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -1.184 -4.458 1.265 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -2.539 -0.324 2.323 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.111 -0.033 1.301 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.371 -1.171 0.767 1.00 0.00 H new ATOM 933 N TYR A 64 2.881 -1.654 2.437 1.00 0.00 N ATOM 934 CA TYR A 64 3.673 -0.583 3.031 1.00 0.00 C ATOM 935 C TYR A 64 4.402 0.216 1.955 1.00 0.00 C ATOM 936 O TYR A 64 4.446 -0.183 0.791 1.00 0.00 O ATOM 937 CB TYR A 64 4.681 -1.158 4.026 1.00 0.00 C ATOM 938 CG TYR A 64 4.056 -2.049 5.075 1.00 0.00 C ATOM 939 CD1 TYR A 64 3.515 -1.513 6.237 1.00 0.00 C ATOM 940 CD2 TYR A 64 4.007 -3.427 4.906 1.00 0.00 C ATOM 941 CE1 TYR A 64 2.943 -2.323 7.199 1.00 0.00 C ATOM 942 CE2 TYR A 64 3.436 -4.245 5.861 1.00 0.00 C ATOM 943 CZ TYR A 64 2.906 -3.688 7.006 1.00 0.00 C ATOM 944 OH TYR A 64 2.337 -4.500 7.962 1.00 0.00 O ATOM 0 H TYR A 64 3.251 -2.013 1.557 1.00 0.00 H new ATOM 0 HA TYR A 64 2.994 0.087 3.558 1.00 0.00 H new ATOM 0 HB2 TYR A 64 5.434 -1.727 3.480 1.00 0.00 H new ATOM 0 HB3 TYR A 64 5.199 -0.337 4.521 1.00 0.00 H new ATOM 0 HD1 TYR A 64 3.542 -0.444 6.391 1.00 0.00 H new ATOM 0 HD2 TYR A 64 4.423 -3.867 4.012 1.00 0.00 H new ATOM 0 HE1 TYR A 64 2.527 -1.890 8.097 1.00 0.00 H new ATOM 0 HE2 TYR A 64 3.405 -5.314 5.712 1.00 0.00 H new ATOM 0 HH TYR A 64 2.391 -5.434 7.672 1.00 0.00 H new ATOM 954 N CYS A 65 4.973 1.348 2.353 1.00 0.00 N ATOM 955 CA CYS A 65 5.701 2.205 1.426 1.00 0.00 C ATOM 956 C CYS A 65 7.152 1.751 1.290 1.00 0.00 C ATOM 957 O CYS A 65 7.742 1.236 2.239 1.00 0.00 O ATOM 958 CB CYS A 65 5.652 3.660 1.897 1.00 0.00 C ATOM 959 SG CYS A 65 6.019 3.880 3.668 1.00 0.00 S ATOM 0 H CYS A 65 4.945 1.693 3.312 1.00 0.00 H new ATOM 0 HA CYS A 65 5.222 2.130 0.450 1.00 0.00 H new ATOM 0 HB2 CYS A 65 6.364 4.244 1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.662 4.065 1.689 1.00 0.00 H new ATOM 0 HG CYS A 65 5.025 3.432 4.376 1.00 0.00 H new ATOM 964 N GLU A 66 7.719 1.948 0.104 1.00 0.00 N ATOM 965 CA GLU A 66 9.101 1.558 -0.155 1.00 0.00 C ATOM 966 C GLU A 66 9.989 1.874 1.045 1.00 0.00 C ATOM 967 O GLU A 66 10.833 1.067 1.436 1.00 0.00 O ATOM 968 CB GLU A 66 9.631 2.275 -1.398 1.00 0.00 C ATOM 969 CG GLU A 66 11.115 2.054 -1.642 1.00 0.00 C ATOM 970 CD GLU A 66 11.590 2.670 -2.943 1.00 0.00 C ATOM 971 OE1 GLU A 66 11.146 2.209 -4.016 1.00 0.00 O ATOM 972 OE2 GLU A 66 12.407 3.613 -2.889 1.00 0.00 O ATOM 0 H GLU A 66 7.244 2.374 -0.692 1.00 0.00 H new ATOM 0 HA GLU A 66 9.122 0.482 -0.328 1.00 0.00 H new ATOM 0 HB2 GLU A 66 9.073 1.933 -2.270 1.00 0.00 H new ATOM 0 HB3 GLU A 66 9.443 3.344 -1.298 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.683 2.479 -0.814 1.00 0.00 H new ATOM 0 HG3 GLU A 66 11.322 0.984 -1.654 1.00 0.00 H new ATOM 979 N LYS A 67 9.793 3.053 1.625 1.00 0.00 N ATOM 980 CA LYS A 67 10.575 3.477 2.781 1.00 0.00 C ATOM 981 C LYS A 67 10.476 2.455 3.909 1.00 0.00 C ATOM 982 O LYS A 67 11.464 1.811 4.265 1.00 0.00 O ATOM 983 CB LYS A 67 10.095 4.844 3.273 1.00 0.00 C ATOM 984 CG LYS A 67 10.784 5.309 4.544 1.00 0.00 C ATOM 985 CD LYS A 67 9.904 6.257 5.341 1.00 0.00 C ATOM 986 CE LYS A 67 9.878 7.646 4.722 1.00 0.00 C ATOM 987 NZ LYS A 67 8.729 8.453 5.219 1.00 0.00 N ATOM 0 H LYS A 67 9.099 3.733 1.314 1.00 0.00 H new ATOM 0 HA LYS A 67 11.618 3.554 2.475 1.00 0.00 H new ATOM 0 HB2 LYS A 67 10.262 5.582 2.488 1.00 0.00 H new ATOM 0 HB3 LYS A 67 9.020 4.801 3.447 1.00 0.00 H new ATOM 0 HG2 LYS A 67 11.039 4.445 5.158 1.00 0.00 H new ATOM 0 HG3 LYS A 67 11.720 5.807 4.290 1.00 0.00 H new ATOM 0 HD2 LYS A 67 8.890 5.860 5.389 1.00 0.00 H new ATOM 0 HD3 LYS A 67 10.271 6.321 6.366 1.00 0.00 H new ATOM 0 HE2 LYS A 67 10.810 8.163 4.950 1.00 0.00 H new ATOM 0 HE3 LYS A 67 9.819 7.559 3.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 8.746 9.393 4.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 7.838 7.973 4.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 8.799 8.558 6.251 1.00 0.00 H new ATOM 1001 N HIS A 68 9.278 2.310 4.466 1.00 0.00 N ATOM 1002 CA HIS A 68 9.051 1.364 5.553 1.00 0.00 C ATOM 1003 C HIS A 68 9.324 -0.066 5.095 1.00 0.00 C ATOM 1004 O HIS A 68 10.142 -0.771 5.685 1.00 0.00 O ATOM 1005 CB HIS A 68 7.616 1.481 6.067 1.00 0.00 C ATOM 1006 CG HIS A 68 7.426 2.581 7.066 1.00 0.00 C ATOM 1007 ND1 HIS A 68 6.234 3.255 7.225 1.00 0.00 N ATOM 1008 CD2 HIS A 68 8.285 3.122 7.961 1.00 0.00 C ATOM 1009 CE1 HIS A 68 6.368 4.165 8.174 1.00 0.00 C ATOM 1010 NE2 HIS A 68 7.604 4.105 8.637 1.00 0.00 N ATOM 0 H HIS A 68 8.450 2.835 4.183 1.00 0.00 H new ATOM 0 HA HIS A 68 9.740 1.606 6.362 1.00 0.00 H new ATOM 0 HB2 HIS A 68 6.949 1.649 5.222 1.00 0.00 H new ATOM 0 HB3 HIS A 68 7.323 0.534 6.521 1.00 0.00 H new ATOM 0 HD1 HIS A 68 5.382 3.079 6.693 1.00 0.00 H new ATOM 0 HD2 HIS A 68 9.315 2.834 8.115 1.00 0.00 H new ATOM 0 HE1 HIS A 68 5.598 4.842 8.513 1.00 0.00 H new ATOM 1018 N ALA A 69 8.633 -0.487 4.041 1.00 0.00 N ATOM 1019 CA ALA A 69 8.802 -1.831 3.503 1.00 0.00 C ATOM 1020 C ALA A 69 10.252 -2.290 3.619 1.00 0.00 C ATOM 1021 O ALA A 69 10.538 -3.334 4.205 1.00 0.00 O ATOM 1022 CB ALA A 69 8.344 -1.881 2.053 1.00 0.00 C ATOM 0 H ALA A 69 7.950 0.084 3.542 1.00 0.00 H new ATOM 0 HA ALA A 69 8.185 -2.511 4.090 1.00 0.00 H new ATOM 0 HB1 ALA A 69 8.476 -2.891 1.664 1.00 0.00 H new ATOM 0 HB2 ALA A 69 7.291 -1.604 1.994 1.00 0.00 H new ATOM 0 HB3 ALA A 69 8.936 -1.184 1.460 1.00 0.00 H new ATOM 1028 N ARG A 70 11.163 -1.503 3.055 1.00 0.00 N ATOM 1029 CA ARG A 70 12.583 -1.830 3.093 1.00 0.00 C ATOM 1030 C ARG A 70 13.042 -2.097 4.524 1.00 0.00 C ATOM 1031 O ARG A 70 13.750 -3.068 4.788 1.00 0.00 O ATOM 1032 CB ARG A 70 13.407 -0.693 2.486 1.00 0.00 C ATOM 1033 CG ARG A 70 13.422 -0.696 0.966 1.00 0.00 C ATOM 1034 CD ARG A 70 14.162 0.512 0.414 1.00 0.00 C ATOM 1035 NE ARG A 70 15.552 0.552 0.860 1.00 0.00 N ATOM 1036 CZ ARG A 70 16.521 1.169 0.192 1.00 0.00 C ATOM 1037 NH1 ARG A 70 16.251 1.795 -0.946 1.00 0.00 N ATOM 1038 NH2 ARG A 70 17.762 1.162 0.661 1.00 0.00 N ATOM 0 H ARG A 70 10.943 -0.635 2.567 1.00 0.00 H new ATOM 0 HA ARG A 70 12.737 -2.735 2.505 1.00 0.00 H new ATOM 0 HB2 ARG A 70 13.009 0.260 2.835 1.00 0.00 H new ATOM 0 HB3 ARG A 70 14.432 -0.763 2.851 1.00 0.00 H new ATOM 0 HG2 ARG A 70 13.896 -1.610 0.608 1.00 0.00 H new ATOM 0 HG3 ARG A 70 12.399 -0.700 0.591 1.00 0.00 H new ATOM 0 HD2 ARG A 70 14.131 0.490 -0.675 1.00 0.00 H new ATOM 0 HD3 ARG A 70 13.654 1.424 0.729 1.00 0.00 H new ATOM 0 HE ARG A 70 15.792 0.081 1.732 1.00 0.00 H new ATOM 0 HH11 ARG A 70 15.298 1.803 -1.310 1.00 0.00 H new ATOM 0 HH12 ARG A 70 16.996 2.268 -1.457 1.00 0.00 H new ATOM 0 HH21 ARG A 70 17.974 0.682 1.536 1.00 0.00 H new ATOM 0 HH22 ARG A 70 18.504 1.636 0.147 1.00 0.00 H new ATOM 1052 N GLU A 71 12.632 -1.228 5.443 1.00 0.00 N ATOM 1053 CA GLU A 71 13.002 -1.369 6.846 1.00 0.00 C ATOM 1054 C GLU A 71 12.491 -2.691 7.413 1.00 0.00 C ATOM 1055 O GLU A 71 13.147 -3.316 8.247 1.00 0.00 O ATOM 1056 CB GLU A 71 12.446 -0.202 7.664 1.00 0.00 C ATOM 1057 CG GLU A 71 12.926 1.158 7.187 1.00 0.00 C ATOM 1058 CD GLU A 71 12.135 2.302 7.793 1.00 0.00 C ATOM 1059 OE1 GLU A 71 11.830 2.235 9.003 1.00 0.00 O ATOM 1060 OE2 GLU A 71 11.822 3.262 7.060 1.00 0.00 O ATOM 0 H GLU A 71 12.044 -0.420 5.241 1.00 0.00 H new ATOM 0 HA GLU A 71 14.090 -1.362 6.910 1.00 0.00 H new ATOM 0 HB2 GLU A 71 11.357 -0.228 7.625 1.00 0.00 H new ATOM 0 HB3 GLU A 71 12.731 -0.333 8.708 1.00 0.00 H new ATOM 0 HG2 GLU A 71 13.980 1.276 7.439 1.00 0.00 H new ATOM 0 HG3 GLU A 71 12.851 1.205 6.101 1.00 0.00 H new ATOM 1067 N ARG A 72 11.316 -3.109 6.955 1.00 0.00 N ATOM 1068 CA ARG A 72 10.715 -4.355 7.417 1.00 0.00 C ATOM 1069 C ARG A 72 11.583 -5.551 7.037 1.00 0.00 C ATOM 1070 O ARG A 72 11.955 -6.357 7.889 1.00 0.00 O ATOM 1071 CB ARG A 72 9.314 -4.520 6.826 1.00 0.00 C ATOM 1072 CG ARG A 72 8.214 -3.929 7.692 1.00 0.00 C ATOM 1073 CD ARG A 72 6.868 -4.575 7.402 1.00 0.00 C ATOM 1074 NE ARG A 72 6.609 -5.716 8.276 1.00 0.00 N ATOM 1075 CZ ARG A 72 6.329 -5.602 9.570 1.00 0.00 C ATOM 1076 NH1 ARG A 72 6.273 -4.405 10.136 1.00 0.00 N ATOM 1077 NH2 ARG A 72 6.105 -6.688 10.299 1.00 0.00 N ATOM 0 H ARG A 72 10.761 -2.604 6.264 1.00 0.00 H new ATOM 0 HA ARG A 72 10.641 -4.312 8.504 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.285 -4.047 5.844 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.115 -5.581 6.675 1.00 0.00 H new ATOM 0 HG2 ARG A 72 8.465 -4.065 8.744 1.00 0.00 H new ATOM 0 HG3 ARG A 72 8.149 -2.855 7.516 1.00 0.00 H new ATOM 0 HD2 ARG A 72 6.077 -3.836 7.527 1.00 0.00 H new ATOM 0 HD3 ARG A 72 6.839 -4.901 6.362 1.00 0.00 H new ATOM 0 HE ARG A 72 6.645 -6.651 7.871 1.00 0.00 H new ATOM 0 HH11 ARG A 72 6.445 -3.569 9.578 1.00 0.00 H new ATOM 0 HH12 ARG A 72 6.058 -4.320 11.129 1.00 0.00 H new ATOM 0 HH21 ARG A 72 6.148 -7.611 9.866 1.00 0.00 H new ATOM 0 HH22 ARG A 72 5.890 -6.600 11.292 1.00 0.00 H new ATOM 1091 N VAL A 73 11.903 -5.659 5.751 1.00 0.00 N ATOM 1092 CA VAL A 73 12.727 -6.756 5.258 1.00 0.00 C ATOM 1093 C VAL A 73 14.150 -6.659 5.797 1.00 0.00 C ATOM 1094 O VAL A 73 14.781 -7.673 6.098 1.00 0.00 O ATOM 1095 CB VAL A 73 12.774 -6.775 3.718 1.00 0.00 C ATOM 1096 CG1 VAL A 73 13.245 -5.432 3.182 1.00 0.00 C ATOM 1097 CG2 VAL A 73 13.672 -7.900 3.227 1.00 0.00 C ATOM 0 H VAL A 73 11.604 -5.000 5.032 1.00 0.00 H new ATOM 0 HA VAL A 73 12.269 -7.680 5.612 1.00 0.00 H new ATOM 0 HB VAL A 73 11.767 -6.955 3.343 1.00 0.00 H new ATOM 0 HG11 VAL A 73 13.272 -5.464 2.093 1.00 0.00 H new ATOM 0 HG12 VAL A 73 12.558 -4.650 3.505 1.00 0.00 H new ATOM 0 HG13 VAL A 73 14.243 -5.218 3.563 1.00 0.00 H new ATOM 0 HG21 VAL A 73 13.694 -7.899 2.137 1.00 0.00 H new ATOM 0 HG22 VAL A 73 14.682 -7.753 3.610 1.00 0.00 H new ATOM 0 HG23 VAL A 73 13.285 -8.855 3.581 1.00 0.00 H new