USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 453 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 62 GLN : amide:sc= -1.2 K(o=-1.7,f=-3.7!) USER MOD Set 1.2: A 64 TYR OH : rot -147:sc= -0.477 USER MOD Set 2.1: A 49 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 54 LYS NZ :NH3+ 158:sc= -0.0646 (180deg=-0.389) USER MOD Set 3.1: A 44 CYS SG : rot -148:sc= -0.844 USER MOD Set 3.2: A 47 CYS SG : rot 180:sc= 0.0688 USER MOD Set 3.3: A 65 CYS SG : rot -67:sc= 0.265 USER MOD Set 3.4: A 68 HIS : no HD1:sc= -2.3 K(o=-2.8,f=-3.5!) USER MOD Set 4.1: A 42 TYR OH : rot 26:sc= 0.606 USER MOD Set 4.2: A 56 HIS : no HD1:sc= -1.39 K(o=-0.78,f=-8.7!) USER MOD Set 5.1: A 18 CYS SG : rot 70:sc= 0.783 USER MOD Set 5.2: A 21 CYS SG : rot -15:sc= 2.13 USER MOD Set 5.3: A 23 THR OG1 : rot -78:sc= -0.106 USER MOD Set 5.4: A 38 HIS : no HE2:sc= -3.78 K(o=-0.99,f=-2.3!) USER MOD Set 5.5: A 41 CYS SG : rot -158:sc= -0.0122 USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HD1:sc= -2.93! X(o=-2.9!,f=-3.1) USER MOD Single : A 45 THR OG1 : rot 88:sc= 0.271 USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.262 X(o=-0.26,f=-0.018) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 185 N PRO A 16 -15.626 -7.867 -2.464 1.00 0.00 N ATOM 186 CA PRO A 16 -14.286 -8.080 -1.909 1.00 0.00 C ATOM 187 C PRO A 16 -14.037 -7.246 -0.657 1.00 0.00 C ATOM 188 O PRO A 16 -13.773 -6.047 -0.741 1.00 0.00 O ATOM 189 CB PRO A 16 -13.358 -7.633 -3.042 1.00 0.00 C ATOM 190 CG PRO A 16 -14.165 -6.664 -3.833 1.00 0.00 C ATOM 191 CD PRO A 16 -15.589 -7.140 -3.744 1.00 0.00 C ATOM 0 HA PRO A 16 -14.134 -9.113 -1.597 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.452 -7.168 -2.652 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -13.044 -8.479 -3.654 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -14.065 -5.655 -3.433 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.829 -6.631 -4.869 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -16.292 -6.307 -3.754 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -15.850 -7.787 -4.581 1.00 0.00 H new ATOM 199 N MET A 17 -14.125 -7.888 0.503 1.00 0.00 N ATOM 200 CA MET A 17 -13.908 -7.204 1.773 1.00 0.00 C ATOM 201 C MET A 17 -12.485 -6.661 1.861 1.00 0.00 C ATOM 202 O MET A 17 -11.517 -7.385 1.625 1.00 0.00 O ATOM 203 CB MET A 17 -14.176 -8.155 2.941 1.00 0.00 C ATOM 204 CG MET A 17 -15.618 -8.133 3.423 1.00 0.00 C ATOM 205 SD MET A 17 -15.934 -9.342 4.722 1.00 0.00 S ATOM 206 CE MET A 17 -16.342 -8.266 6.095 1.00 0.00 C ATOM 0 H MET A 17 -14.345 -8.880 0.590 1.00 0.00 H new ATOM 0 HA MET A 17 -14.603 -6.366 1.829 1.00 0.00 H new ATOM 0 HB2 MET A 17 -13.918 -9.170 2.639 1.00 0.00 H new ATOM 0 HB3 MET A 17 -13.520 -7.892 3.771 1.00 0.00 H new ATOM 0 HG2 MET A 17 -15.858 -7.136 3.793 1.00 0.00 H new ATOM 0 HG3 MET A 17 -16.282 -8.329 2.581 1.00 0.00 H new ATOM 0 HE1 MET A 17 -16.563 -8.868 6.976 1.00 0.00 H new ATOM 0 HE2 MET A 17 -15.498 -7.610 6.307 1.00 0.00 H new ATOM 0 HE3 MET A 17 -17.214 -7.664 5.839 1.00 0.00 H new ATOM 216 N CYS A 18 -12.365 -5.382 2.202 1.00 0.00 N ATOM 217 CA CYS A 18 -11.061 -4.741 2.321 1.00 0.00 C ATOM 218 C CYS A 18 -10.168 -5.502 3.296 1.00 0.00 C ATOM 219 O CYS A 18 -10.654 -6.241 4.153 1.00 0.00 O ATOM 220 CB CYS A 18 -11.223 -3.292 2.786 1.00 0.00 C ATOM 221 SG CYS A 18 -9.648 -2.402 3.005 1.00 0.00 S ATOM 0 H CYS A 18 -13.156 -4.769 2.401 1.00 0.00 H new ATOM 0 HA CYS A 18 -10.588 -4.750 1.339 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.834 -2.755 2.061 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -11.768 -3.283 3.730 1.00 0.00 H new ATOM 0 HG CYS A 18 -9.106 -2.188 1.843 1.00 0.00 H new ATOM 226 N ASP A 19 -8.859 -5.316 3.160 1.00 0.00 N ATOM 227 CA ASP A 19 -7.897 -5.984 4.029 1.00 0.00 C ATOM 228 C ASP A 19 -7.366 -5.025 5.089 1.00 0.00 C ATOM 229 O ASP A 19 -7.078 -5.427 6.217 1.00 0.00 O ATOM 230 CB ASP A 19 -6.737 -6.545 3.204 1.00 0.00 C ATOM 231 CG ASP A 19 -5.758 -7.338 4.048 1.00 0.00 C ATOM 232 OD1 ASP A 19 -6.168 -7.846 5.112 1.00 0.00 O ATOM 233 OD2 ASP A 19 -4.582 -7.450 3.644 1.00 0.00 O ATOM 0 H ASP A 19 -8.440 -4.708 2.456 1.00 0.00 H new ATOM 0 HA ASP A 19 -8.407 -6.806 4.531 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.132 -7.184 2.414 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.211 -5.724 2.717 1.00 0.00 H new ATOM 238 N LYS A 20 -7.238 -3.755 4.721 1.00 0.00 N ATOM 239 CA LYS A 20 -6.742 -2.737 5.640 1.00 0.00 C ATOM 240 C LYS A 20 -7.735 -2.496 6.772 1.00 0.00 C ATOM 241 O LYS A 20 -7.433 -2.744 7.940 1.00 0.00 O ATOM 242 CB LYS A 20 -6.479 -1.429 4.891 1.00 0.00 C ATOM 243 CG LYS A 20 -5.823 -0.360 5.746 1.00 0.00 C ATOM 244 CD LYS A 20 -6.847 0.615 6.303 1.00 0.00 C ATOM 245 CE LYS A 20 -6.178 1.830 6.927 1.00 0.00 C ATOM 246 NZ LYS A 20 -5.794 1.585 8.345 1.00 0.00 N ATOM 0 H LYS A 20 -7.471 -3.406 3.792 1.00 0.00 H new ATOM 0 HA LYS A 20 -5.807 -3.096 6.071 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.843 -1.635 4.030 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.423 -1.045 4.505 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.283 -0.831 6.568 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -5.088 0.183 5.151 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.516 0.937 5.505 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.461 0.112 7.051 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.291 2.092 6.351 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.855 2.683 6.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.341 2.437 8.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.644 1.360 8.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.128 0.787 8.392 1.00 0.00 H new ATOM 260 N CYS A 21 -8.922 -2.013 6.420 1.00 0.00 N ATOM 261 CA CYS A 21 -9.960 -1.739 7.406 1.00 0.00 C ATOM 262 C CYS A 21 -10.843 -2.965 7.621 1.00 0.00 C ATOM 263 O CYS A 21 -11.059 -3.397 8.752 1.00 0.00 O ATOM 264 CB CYS A 21 -10.816 -0.553 6.959 1.00 0.00 C ATOM 265 SG CYS A 21 -11.417 -0.673 5.244 1.00 0.00 S ATOM 0 H CYS A 21 -9.189 -1.803 5.458 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.474 -1.493 8.350 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -11.673 -0.465 7.627 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -10.233 0.362 7.065 1.00 0.00 H new ATOM 0 HG CYS A 21 -10.751 -1.595 4.614 1.00 0.00 H new ATOM 270 N GLY A 22 -11.350 -3.522 6.525 1.00 0.00 N ATOM 271 CA GLY A 22 -12.203 -4.693 6.614 1.00 0.00 C ATOM 272 C GLY A 22 -13.666 -4.362 6.397 1.00 0.00 C ATOM 273 O GLY A 22 -14.467 -4.410 7.332 1.00 0.00 O ATOM 0 H GLY A 22 -11.185 -3.183 5.577 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.886 -5.427 5.873 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.080 -5.155 7.593 1.00 0.00 H new ATOM 277 N THR A 23 -14.018 -4.023 5.161 1.00 0.00 N ATOM 278 CA THR A 23 -15.394 -3.680 4.825 1.00 0.00 C ATOM 279 C THR A 23 -15.676 -3.924 3.347 1.00 0.00 C ATOM 280 O THR A 23 -14.891 -3.536 2.483 1.00 0.00 O ATOM 281 CB THR A 23 -15.703 -2.208 5.159 1.00 0.00 C ATOM 282 OG1 THR A 23 -14.831 -1.344 4.421 1.00 0.00 O ATOM 283 CG2 THR A 23 -15.544 -1.946 6.649 1.00 0.00 C ATOM 0 H THR A 23 -13.369 -3.979 4.376 1.00 0.00 H new ATOM 0 HA THR A 23 -16.036 -4.324 5.426 1.00 0.00 H new ATOM 0 HB THR A 23 -16.737 -2.004 4.879 1.00 0.00 H new ATOM 0 HG1 THR A 23 -13.949 -1.326 4.849 1.00 0.00 H new ATOM 0 HG21 THR A 23 -15.767 -0.900 6.860 1.00 0.00 H new ATOM 0 HG22 THR A 23 -16.231 -2.584 7.206 1.00 0.00 H new ATOM 0 HG23 THR A 23 -14.520 -2.166 6.950 1.00 0.00 H new ATOM 291 N GLY A 24 -16.804 -4.569 3.063 1.00 0.00 N ATOM 292 CA GLY A 24 -17.169 -4.853 1.688 1.00 0.00 C ATOM 293 C GLY A 24 -16.933 -3.671 0.769 1.00 0.00 C ATOM 294 O GLY A 24 -17.455 -2.580 1.004 1.00 0.00 O ATOM 0 H GLY A 24 -17.471 -4.899 3.761 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -16.593 -5.707 1.332 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.220 -5.138 1.646 1.00 0.00 H new ATOM 298 N ILE A 25 -16.145 -3.886 -0.279 1.00 0.00 N ATOM 299 CA ILE A 25 -15.841 -2.829 -1.235 1.00 0.00 C ATOM 300 C ILE A 25 -16.923 -2.727 -2.305 1.00 0.00 C ATOM 301 O ILE A 25 -17.577 -3.716 -2.638 1.00 0.00 O ATOM 302 CB ILE A 25 -14.480 -3.061 -1.918 1.00 0.00 C ATOM 303 CG1 ILE A 25 -13.381 -3.234 -0.868 1.00 0.00 C ATOM 304 CG2 ILE A 25 -14.151 -1.906 -2.851 1.00 0.00 C ATOM 305 CD1 ILE A 25 -12.076 -3.746 -1.437 1.00 0.00 C ATOM 0 H ILE A 25 -15.706 -4.783 -0.487 1.00 0.00 H new ATOM 0 HA ILE A 25 -15.801 -1.897 -0.672 1.00 0.00 H new ATOM 0 HB ILE A 25 -14.539 -3.975 -2.510 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -13.204 -2.276 -0.378 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -13.729 -3.925 -0.100 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -13.186 -2.085 -3.326 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -14.923 -1.825 -3.617 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -14.108 -0.978 -2.280 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.343 -3.844 -0.636 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.238 -4.719 -1.902 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -11.705 -3.045 -2.184 1.00 0.00 H new ATOM 317 N VAL A 26 -17.106 -1.525 -2.842 1.00 0.00 N ATOM 318 CA VAL A 26 -18.107 -1.294 -3.876 1.00 0.00 C ATOM 319 C VAL A 26 -17.655 -0.206 -4.845 1.00 0.00 C ATOM 320 O VAL A 26 -17.308 0.900 -4.434 1.00 0.00 O ATOM 321 CB VAL A 26 -19.463 -0.892 -3.266 1.00 0.00 C ATOM 322 CG1 VAL A 26 -19.312 0.350 -2.401 1.00 0.00 C ATOM 323 CG2 VAL A 26 -20.494 -0.667 -4.362 1.00 0.00 C ATOM 0 H VAL A 26 -16.574 -0.696 -2.578 1.00 0.00 H new ATOM 0 HA VAL A 26 -18.225 -2.233 -4.417 1.00 0.00 H new ATOM 0 HB VAL A 26 -19.813 -1.707 -2.632 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -20.280 0.619 -1.979 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -18.607 0.148 -1.594 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -18.940 1.174 -3.010 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -21.446 -0.384 -3.913 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -20.154 0.129 -5.024 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -20.622 -1.585 -4.935 1.00 0.00 H new ATOM 333 N GLY A 27 -17.664 -0.529 -6.135 1.00 0.00 N ATOM 334 CA GLY A 27 -17.253 0.431 -7.142 1.00 0.00 C ATOM 335 C GLY A 27 -15.757 0.415 -7.383 1.00 0.00 C ATOM 336 O GLY A 27 -15.149 -0.651 -7.489 1.00 0.00 O ATOM 0 H GLY A 27 -17.949 -1.438 -6.500 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.771 0.216 -8.077 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.557 1.431 -6.832 1.00 0.00 H new ATOM 340 N VAL A 28 -15.160 1.599 -7.473 1.00 0.00 N ATOM 341 CA VAL A 28 -13.725 1.717 -7.705 1.00 0.00 C ATOM 342 C VAL A 28 -12.932 1.226 -6.499 1.00 0.00 C ATOM 343 O VAL A 28 -13.264 1.539 -5.355 1.00 0.00 O ATOM 344 CB VAL A 28 -13.324 3.172 -8.012 1.00 0.00 C ATOM 345 CG1 VAL A 28 -13.763 4.096 -6.887 1.00 0.00 C ATOM 346 CG2 VAL A 28 -11.824 3.273 -8.241 1.00 0.00 C ATOM 0 H VAL A 28 -15.648 2.491 -7.389 1.00 0.00 H new ATOM 0 HA VAL A 28 -13.491 1.094 -8.568 1.00 0.00 H new ATOM 0 HB VAL A 28 -13.830 3.485 -8.925 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -13.471 5.120 -7.122 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -14.846 4.044 -6.775 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -13.287 3.787 -5.956 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -11.558 4.308 -8.457 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -11.296 2.941 -7.347 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -11.541 2.642 -9.084 1.00 0.00 H new ATOM 356 N PHE A 29 -11.882 0.456 -6.762 1.00 0.00 N ATOM 357 CA PHE A 29 -11.041 -0.079 -5.698 1.00 0.00 C ATOM 358 C PHE A 29 -9.704 -0.563 -6.253 1.00 0.00 C ATOM 359 O PHE A 29 -9.569 -0.810 -7.451 1.00 0.00 O ATOM 360 CB PHE A 29 -11.755 -1.228 -4.983 1.00 0.00 C ATOM 361 CG PHE A 29 -12.033 -2.406 -5.871 1.00 0.00 C ATOM 362 CD1 PHE A 29 -11.017 -3.277 -6.230 1.00 0.00 C ATOM 363 CD2 PHE A 29 -13.312 -2.643 -6.349 1.00 0.00 C ATOM 364 CE1 PHE A 29 -11.270 -4.362 -7.047 1.00 0.00 C ATOM 365 CE2 PHE A 29 -13.572 -3.727 -7.167 1.00 0.00 C ATOM 366 CZ PHE A 29 -12.549 -4.587 -7.517 1.00 0.00 C ATOM 0 H PHE A 29 -11.593 0.188 -7.703 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.850 0.721 -4.983 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -11.146 -1.555 -4.140 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -12.696 -0.862 -4.574 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -10.015 -3.106 -5.867 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -14.115 -1.973 -6.079 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -10.469 -5.033 -7.318 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -14.573 -3.901 -7.532 1.00 0.00 H new ATOM 0 HZ PHE A 29 -12.749 -5.434 -8.157 1.00 0.00 H new ATOM 376 N VAL A 30 -8.717 -0.695 -5.372 1.00 0.00 N ATOM 377 CA VAL A 30 -7.391 -1.149 -5.772 1.00 0.00 C ATOM 378 C VAL A 30 -7.265 -2.663 -5.637 1.00 0.00 C ATOM 379 O VAL A 30 -7.087 -3.187 -4.537 1.00 0.00 O ATOM 380 CB VAL A 30 -6.290 -0.477 -4.931 1.00 0.00 C ATOM 381 CG1 VAL A 30 -4.912 -0.871 -5.441 1.00 0.00 C ATOM 382 CG2 VAL A 30 -6.459 1.035 -4.944 1.00 0.00 C ATOM 0 H VAL A 30 -8.811 -0.494 -4.376 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.262 -0.868 -6.817 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.382 -0.822 -3.901 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.147 -0.386 -4.834 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.795 -1.953 -5.376 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.805 -0.557 -6.479 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.673 1.494 -4.345 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.394 1.400 -5.969 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.432 1.296 -4.527 1.00 0.00 H new ATOM 392 N LYS A 31 -7.357 -3.361 -6.763 1.00 0.00 N ATOM 393 CA LYS A 31 -7.251 -4.815 -6.773 1.00 0.00 C ATOM 394 C LYS A 31 -5.803 -5.257 -6.591 1.00 0.00 C ATOM 395 O LYS A 31 -4.966 -5.054 -7.472 1.00 0.00 O ATOM 396 CB LYS A 31 -7.807 -5.379 -8.084 1.00 0.00 C ATOM 397 CG LYS A 31 -8.043 -6.879 -8.049 1.00 0.00 C ATOM 398 CD LYS A 31 -6.799 -7.649 -8.459 1.00 0.00 C ATOM 399 CE LYS A 31 -6.938 -9.133 -8.159 1.00 0.00 C ATOM 400 NZ LYS A 31 -7.633 -9.859 -9.258 1.00 0.00 N ATOM 0 H LYS A 31 -7.505 -2.943 -7.682 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.838 -5.202 -5.940 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.746 -4.877 -8.316 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -7.114 -5.147 -8.892 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.342 -7.178 -7.044 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.866 -7.134 -8.716 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.617 -7.508 -9.524 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.932 -7.250 -7.932 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.950 -9.566 -8.006 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.492 -9.265 -7.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.708 -10.867 -9.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.586 -9.463 -9.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -7.092 -9.755 -10.140 1.00 0.00 H new ATOM 414 N LEU A 32 -5.514 -5.863 -5.445 1.00 0.00 N ATOM 415 CA LEU A 32 -4.166 -6.335 -5.148 1.00 0.00 C ATOM 416 C LEU A 32 -3.909 -7.692 -5.797 1.00 0.00 C ATOM 417 O LEU A 32 -4.840 -8.370 -6.230 1.00 0.00 O ATOM 418 CB LEU A 32 -3.960 -6.433 -3.636 1.00 0.00 C ATOM 419 CG LEU A 32 -3.940 -5.108 -2.874 1.00 0.00 C ATOM 420 CD1 LEU A 32 -3.838 -5.354 -1.376 1.00 0.00 C ATOM 421 CD2 LEU A 32 -2.788 -4.235 -3.352 1.00 0.00 C ATOM 0 H LEU A 32 -6.195 -6.039 -4.706 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.457 -5.616 -5.559 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.753 -7.056 -3.221 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -3.018 -6.950 -3.451 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.875 -4.583 -3.072 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -3.825 -4.399 -0.851 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.696 -5.939 -1.044 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.920 -5.900 -1.159 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.789 -3.296 -2.799 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.844 -4.754 -3.184 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.905 -4.029 -4.416 1.00 0.00 H new ATOM 433 N ARG A 33 -2.640 -8.082 -5.858 1.00 0.00 N ATOM 434 CA ARG A 33 -2.260 -9.357 -6.453 1.00 0.00 C ATOM 435 C ARG A 33 -3.351 -10.403 -6.239 1.00 0.00 C ATOM 436 O ARG A 33 -4.064 -10.772 -7.173 1.00 0.00 O ATOM 437 CB ARG A 33 -0.942 -9.851 -5.855 1.00 0.00 C ATOM 438 CG ARG A 33 -0.179 -10.802 -6.763 1.00 0.00 C ATOM 439 CD ARG A 33 1.280 -10.915 -6.352 1.00 0.00 C ATOM 440 NE ARG A 33 2.152 -11.178 -7.493 1.00 0.00 N ATOM 441 CZ ARG A 33 3.322 -11.799 -7.397 1.00 0.00 C ATOM 442 NH1 ARG A 33 3.758 -12.221 -6.218 1.00 0.00 N ATOM 443 NH2 ARG A 33 4.059 -12.002 -8.482 1.00 0.00 N ATOM 0 H ARG A 33 -1.857 -7.533 -5.502 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.130 -9.205 -7.525 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.310 -8.992 -5.630 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -1.147 -10.352 -4.909 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.644 -11.787 -6.732 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.242 -10.452 -7.793 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.591 -9.992 -5.863 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.389 -11.715 -5.620 1.00 0.00 H new ATOM 0 HE ARG A 33 1.846 -10.868 -8.415 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.194 -12.069 -5.382 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.657 -12.698 -6.147 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.727 -11.681 -9.391 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.957 -12.479 -8.406 1.00 0.00 H new ATOM 457 N ASP A 34 -3.475 -10.876 -5.004 1.00 0.00 N ATOM 458 CA ASP A 34 -4.479 -11.879 -4.666 1.00 0.00 C ATOM 459 C ASP A 34 -5.466 -11.335 -3.637 1.00 0.00 C ATOM 460 O ASP A 34 -6.291 -12.076 -3.102 1.00 0.00 O ATOM 461 CB ASP A 34 -3.807 -13.143 -4.129 1.00 0.00 C ATOM 462 CG ASP A 34 -2.625 -12.834 -3.231 1.00 0.00 C ATOM 463 OD1 ASP A 34 -1.550 -12.492 -3.765 1.00 0.00 O ATOM 464 OD2 ASP A 34 -2.776 -12.936 -1.995 1.00 0.00 O ATOM 0 H ASP A 34 -2.893 -10.581 -4.220 1.00 0.00 H new ATOM 0 HA ASP A 34 -5.029 -12.127 -5.574 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -4.537 -13.731 -3.574 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -3.473 -13.757 -4.966 1.00 0.00 H new ATOM 469 N ARG A 35 -5.373 -10.037 -3.365 1.00 0.00 N ATOM 470 CA ARG A 35 -6.256 -9.395 -2.398 1.00 0.00 C ATOM 471 C ARG A 35 -6.902 -8.149 -2.997 1.00 0.00 C ATOM 472 O ARG A 35 -6.585 -7.749 -4.117 1.00 0.00 O ATOM 473 CB ARG A 35 -5.479 -9.023 -1.135 1.00 0.00 C ATOM 474 CG ARG A 35 -4.935 -10.224 -0.378 1.00 0.00 C ATOM 475 CD ARG A 35 -6.047 -10.993 0.318 1.00 0.00 C ATOM 476 NE ARG A 35 -6.433 -10.373 1.582 1.00 0.00 N ATOM 477 CZ ARG A 35 -7.624 -10.539 2.149 1.00 0.00 C ATOM 478 NH1 ARG A 35 -8.538 -11.302 1.566 1.00 0.00 N ATOM 479 NH2 ARG A 35 -7.901 -9.941 3.301 1.00 0.00 N ATOM 0 H ARG A 35 -4.696 -9.410 -3.800 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.043 -10.102 -2.136 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.650 -8.370 -1.408 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.130 -8.452 -0.473 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.411 -10.885 -1.069 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.205 -9.891 0.359 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.915 -11.048 -0.339 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.720 -12.017 0.501 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.752 -9.780 2.056 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.328 -11.763 0.681 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.451 -11.428 2.003 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.200 -9.353 3.752 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -8.815 -10.069 3.735 1.00 0.00 H new ATOM 493 N HIS A 36 -7.811 -7.540 -2.242 1.00 0.00 N ATOM 494 CA HIS A 36 -8.502 -6.339 -2.697 1.00 0.00 C ATOM 495 C HIS A 36 -8.592 -5.306 -1.578 1.00 0.00 C ATOM 496 O HIS A 36 -8.830 -5.650 -0.420 1.00 0.00 O ATOM 497 CB HIS A 36 -9.904 -6.690 -3.196 1.00 0.00 C ATOM 498 CG HIS A 36 -9.915 -7.744 -4.260 1.00 0.00 C ATOM 499 ND1 HIS A 36 -9.731 -9.085 -3.993 1.00 0.00 N ATOM 500 CD2 HIS A 36 -10.090 -7.649 -5.599 1.00 0.00 C ATOM 501 CE1 HIS A 36 -9.791 -9.768 -5.122 1.00 0.00 C ATOM 502 NE2 HIS A 36 -10.008 -8.921 -6.112 1.00 0.00 N ATOM 0 H HIS A 36 -8.086 -7.858 -1.313 1.00 0.00 H new ATOM 0 HA HIS A 36 -7.928 -5.910 -3.518 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -10.506 -7.030 -2.353 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -10.379 -5.789 -3.584 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -10.262 -6.742 -6.160 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -9.681 -10.838 -5.219 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -10.100 -9.171 -7.097 1.00 0.00 H new ATOM 511 N ARG A 37 -8.399 -4.039 -1.931 1.00 0.00 N ATOM 512 CA ARG A 37 -8.456 -2.957 -0.956 1.00 0.00 C ATOM 513 C ARG A 37 -9.152 -1.733 -1.543 1.00 0.00 C ATOM 514 O ARG A 37 -9.320 -1.624 -2.758 1.00 0.00 O ATOM 515 CB ARG A 37 -7.047 -2.583 -0.494 1.00 0.00 C ATOM 516 CG ARG A 37 -6.588 -3.343 0.740 1.00 0.00 C ATOM 517 CD ARG A 37 -5.498 -2.589 1.485 1.00 0.00 C ATOM 518 NE ARG A 37 -4.742 -3.463 2.378 1.00 0.00 N ATOM 519 CZ ARG A 37 -3.868 -3.018 3.274 1.00 0.00 C ATOM 520 NH1 ARG A 37 -3.641 -1.717 3.396 1.00 0.00 N ATOM 521 NH2 ARG A 37 -3.218 -3.875 4.051 1.00 0.00 N ATOM 0 H ARG A 37 -8.202 -3.737 -2.885 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.032 -3.305 -0.098 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -6.346 -2.770 -1.307 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.014 -1.514 -0.285 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.437 -3.508 1.404 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -6.217 -4.325 0.447 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.819 -2.129 0.767 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -5.946 -1.780 2.062 1.00 0.00 H new ATOM 0 HE ARG A 37 -4.893 -4.469 2.310 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.138 -1.055 2.801 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -2.969 -1.379 4.085 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.389 -4.876 3.961 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -2.547 -3.532 4.739 1.00 0.00 H new ATOM 535 N HIS A 38 -9.556 -0.813 -0.672 1.00 0.00 N ATOM 536 CA HIS A 38 -10.234 0.404 -1.104 1.00 0.00 C ATOM 537 C HIS A 38 -9.249 1.376 -1.745 1.00 0.00 C ATOM 538 O HIS A 38 -8.037 1.293 -1.544 1.00 0.00 O ATOM 539 CB HIS A 38 -10.930 1.073 0.081 1.00 0.00 C ATOM 540 CG HIS A 38 -12.223 0.420 0.463 1.00 0.00 C ATOM 541 ND1 HIS A 38 -12.342 -0.450 1.526 1.00 0.00 N ATOM 542 CD2 HIS A 38 -13.458 0.516 -0.083 1.00 0.00 C ATOM 543 CE1 HIS A 38 -13.594 -0.862 1.617 1.00 0.00 C ATOM 544 NE2 HIS A 38 -14.292 -0.290 0.652 1.00 0.00 N ATOM 0 H HIS A 38 -9.425 -0.887 0.337 1.00 0.00 H new ATOM 0 HA HIS A 38 -10.982 0.129 -1.847 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -10.259 1.061 0.940 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -11.118 2.119 -0.162 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -11.582 -0.732 2.145 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -13.736 1.115 -0.938 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -13.981 -1.549 2.355 1.00 0.00 H new ATOM 552 N PRO A 39 -9.779 2.321 -2.537 1.00 0.00 N ATOM 553 CA PRO A 39 -8.963 3.327 -3.224 1.00 0.00 C ATOM 554 C PRO A 39 -8.355 4.338 -2.258 1.00 0.00 C ATOM 555 O PRO A 39 -7.513 5.149 -2.643 1.00 0.00 O ATOM 556 CB PRO A 39 -9.961 4.014 -4.159 1.00 0.00 C ATOM 557 CG PRO A 39 -11.287 3.814 -3.511 1.00 0.00 C ATOM 558 CD PRO A 39 -11.215 2.480 -2.821 1.00 0.00 C ATOM 0 HA PRO A 39 -8.113 2.880 -3.739 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -9.732 5.074 -4.273 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -9.937 3.574 -5.156 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -11.497 4.611 -2.798 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -12.088 3.828 -4.250 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -11.809 2.467 -1.907 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -11.590 1.678 -3.456 1.00 0.00 H new ATOM 566 N GLU A 40 -8.788 4.285 -1.002 1.00 0.00 N ATOM 567 CA GLU A 40 -8.285 5.197 0.018 1.00 0.00 C ATOM 568 C GLU A 40 -7.532 4.437 1.105 1.00 0.00 C ATOM 569 O GLU A 40 -6.702 5.005 1.816 1.00 0.00 O ATOM 570 CB GLU A 40 -9.438 5.988 0.639 1.00 0.00 C ATOM 571 CG GLU A 40 -10.509 5.112 1.266 1.00 0.00 C ATOM 572 CD GLU A 40 -11.852 5.810 1.361 1.00 0.00 C ATOM 573 OE1 GLU A 40 -11.872 7.022 1.659 1.00 0.00 O ATOM 574 OE2 GLU A 40 -12.884 5.143 1.136 1.00 0.00 O ATOM 0 H GLU A 40 -9.486 3.620 -0.667 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.594 5.891 -0.461 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -9.039 6.659 1.399 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.895 6.612 -0.129 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -10.618 4.201 0.678 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -10.189 4.811 2.263 1.00 0.00 H new ATOM 581 N CYS A 41 -7.827 3.147 1.230 1.00 0.00 N ATOM 582 CA CYS A 41 -7.180 2.307 2.230 1.00 0.00 C ATOM 583 C CYS A 41 -5.828 1.808 1.729 1.00 0.00 C ATOM 584 O CYS A 41 -4.948 1.469 2.521 1.00 0.00 O ATOM 585 CB CYS A 41 -8.075 1.118 2.584 1.00 0.00 C ATOM 586 SG CYS A 41 -9.645 1.581 3.384 1.00 0.00 S ATOM 0 H CYS A 41 -8.511 2.661 0.650 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.017 2.909 3.124 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.294 0.559 1.675 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.526 0.448 3.246 1.00 0.00 H new ATOM 0 HG CYS A 41 -10.112 0.563 4.044 1.00 0.00 H new ATOM 591 N TYR A 42 -5.670 1.767 0.411 1.00 0.00 N ATOM 592 CA TYR A 42 -4.427 1.307 -0.196 1.00 0.00 C ATOM 593 C TYR A 42 -3.219 1.924 0.503 1.00 0.00 C ATOM 594 O TYR A 42 -2.100 1.421 0.394 1.00 0.00 O ATOM 595 CB TYR A 42 -4.402 1.658 -1.685 1.00 0.00 C ATOM 596 CG TYR A 42 -3.086 1.341 -2.359 1.00 0.00 C ATOM 597 CD1 TYR A 42 -2.454 0.121 -2.154 1.00 0.00 C ATOM 598 CD2 TYR A 42 -2.475 2.262 -3.201 1.00 0.00 C ATOM 599 CE1 TYR A 42 -1.252 -0.173 -2.768 1.00 0.00 C ATOM 600 CE2 TYR A 42 -1.273 1.976 -3.820 1.00 0.00 C ATOM 601 CZ TYR A 42 -0.665 0.758 -3.600 1.00 0.00 C ATOM 602 OH TYR A 42 0.532 0.470 -4.213 1.00 0.00 O ATOM 0 H TYR A 42 -6.387 2.047 -0.258 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.376 0.224 -0.083 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.200 1.115 -2.191 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.615 2.721 -1.803 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -2.910 -0.610 -1.503 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -2.947 3.218 -3.375 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -0.774 -1.127 -2.598 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -0.812 2.703 -4.473 1.00 0.00 H new ATOM 0 HH TYR A 42 0.625 -0.501 -4.309 1.00 0.00 H new ATOM 612 N VAL A 43 -3.454 3.017 1.223 1.00 0.00 N ATOM 613 CA VAL A 43 -2.387 3.702 1.942 1.00 0.00 C ATOM 614 C VAL A 43 -1.608 2.733 2.824 1.00 0.00 C ATOM 615 O VAL A 43 -2.098 1.656 3.166 1.00 0.00 O ATOM 616 CB VAL A 43 -2.943 4.842 2.817 1.00 0.00 C ATOM 617 CG1 VAL A 43 -3.748 5.819 1.974 1.00 0.00 C ATOM 618 CG2 VAL A 43 -3.788 4.280 3.950 1.00 0.00 C ATOM 0 H VAL A 43 -4.374 3.446 1.323 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.718 4.123 1.191 1.00 0.00 H new ATOM 0 HB VAL A 43 -2.104 5.383 3.254 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.132 6.617 2.609 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -3.108 6.246 1.202 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.581 5.295 1.506 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.173 5.099 4.558 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.622 3.713 3.536 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.176 3.625 4.570 1.00 0.00 H new ATOM 628 N CYS A 44 -0.391 3.123 3.190 1.00 0.00 N ATOM 629 CA CYS A 44 0.458 2.289 4.033 1.00 0.00 C ATOM 630 C CYS A 44 -0.275 1.880 5.307 1.00 0.00 C ATOM 631 O CYS A 44 -1.274 2.492 5.687 1.00 0.00 O ATOM 632 CB CYS A 44 1.746 3.033 4.389 1.00 0.00 C ATOM 633 SG CYS A 44 2.939 2.040 5.342 1.00 0.00 S ATOM 0 H CYS A 44 0.029 4.011 2.916 1.00 0.00 H new ATOM 0 HA CYS A 44 0.709 1.388 3.474 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.224 3.371 3.469 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.491 3.924 4.962 1.00 0.00 H new ATOM 0 HG CYS A 44 3.613 2.817 6.137 1.00 0.00 H new ATOM 638 N THR A 45 0.229 0.840 5.965 1.00 0.00 N ATOM 639 CA THR A 45 -0.377 0.347 7.195 1.00 0.00 C ATOM 640 C THR A 45 0.286 0.966 8.421 1.00 0.00 C ATOM 641 O THR A 45 -0.377 1.262 9.415 1.00 0.00 O ATOM 642 CB THR A 45 -0.282 -1.187 7.293 1.00 0.00 C ATOM 643 OG1 THR A 45 -0.847 -1.788 6.123 1.00 0.00 O ATOM 644 CG2 THR A 45 -1.006 -1.696 8.531 1.00 0.00 C ATOM 0 H THR A 45 1.056 0.323 5.666 1.00 0.00 H new ATOM 0 HA THR A 45 -1.427 0.637 7.168 1.00 0.00 H new ATOM 0 HB THR A 45 0.771 -1.460 7.369 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.156 -1.876 5.434 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.925 -2.782 8.579 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.555 -1.259 9.422 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.057 -1.412 8.480 1.00 0.00 H new ATOM 652 N ASP A 46 1.598 1.158 8.343 1.00 0.00 N ATOM 653 CA ASP A 46 2.352 1.744 9.446 1.00 0.00 C ATOM 654 C ASP A 46 1.919 3.185 9.695 1.00 0.00 C ATOM 655 O ASP A 46 1.363 3.505 10.746 1.00 0.00 O ATOM 656 CB ASP A 46 3.852 1.692 9.151 1.00 0.00 C ATOM 657 CG ASP A 46 4.693 1.798 10.407 1.00 0.00 C ATOM 658 OD1 ASP A 46 4.314 2.572 11.312 1.00 0.00 O ATOM 659 OD2 ASP A 46 5.730 1.107 10.487 1.00 0.00 O ATOM 0 H ASP A 46 2.162 0.917 7.528 1.00 0.00 H new ATOM 0 HA ASP A 46 2.146 1.162 10.344 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.086 0.759 8.638 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.114 2.504 8.472 1.00 0.00 H new ATOM 664 N CYS A 47 2.179 4.052 8.722 1.00 0.00 N ATOM 665 CA CYS A 47 1.818 5.460 8.835 1.00 0.00 C ATOM 666 C CYS A 47 0.446 5.722 8.219 1.00 0.00 C ATOM 667 O CYS A 47 -0.472 6.183 8.895 1.00 0.00 O ATOM 668 CB CYS A 47 2.871 6.335 8.153 1.00 0.00 C ATOM 669 SG CYS A 47 3.501 5.653 6.585 1.00 0.00 S ATOM 0 H CYS A 47 2.639 3.804 7.846 1.00 0.00 H new ATOM 0 HA CYS A 47 1.775 5.714 9.894 1.00 0.00 H new ATOM 0 HB2 CYS A 47 2.443 7.319 7.963 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.708 6.478 8.837 1.00 0.00 H new ATOM 0 HG CYS A 47 4.385 6.464 6.083 1.00 0.00 H new ATOM 674 N GLY A 48 0.316 5.423 6.930 1.00 0.00 N ATOM 675 CA GLY A 48 -0.945 5.632 6.244 1.00 0.00 C ATOM 676 C GLY A 48 -0.849 6.690 5.163 1.00 0.00 C ATOM 677 O GLY A 48 -1.635 7.638 5.139 1.00 0.00 O ATOM 0 H GLY A 48 1.062 5.040 6.349 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -1.274 4.692 5.800 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.705 5.925 6.968 1.00 0.00 H new ATOM 681 N THR A 49 0.120 6.532 4.266 1.00 0.00 N ATOM 682 CA THR A 49 0.318 7.483 3.180 1.00 0.00 C ATOM 683 C THR A 49 -0.147 6.902 1.849 1.00 0.00 C ATOM 684 O THR A 49 -0.114 5.690 1.645 1.00 0.00 O ATOM 685 CB THR A 49 1.797 7.896 3.058 1.00 0.00 C ATOM 686 OG1 THR A 49 1.934 8.948 2.096 1.00 0.00 O ATOM 687 CG2 THR A 49 2.658 6.710 2.646 1.00 0.00 C ATOM 0 H THR A 49 0.780 5.754 4.271 1.00 0.00 H new ATOM 0 HA THR A 49 -0.279 8.363 3.418 1.00 0.00 H new ATOM 0 HB THR A 49 2.134 8.249 4.033 1.00 0.00 H new ATOM 0 HG1 THR A 49 2.877 9.206 2.026 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.698 7.026 2.566 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.574 5.922 3.395 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.319 6.332 1.682 1.00 0.00 H new ATOM 695 N ASN A 50 -0.580 7.777 0.946 1.00 0.00 N ATOM 696 CA ASN A 50 -1.052 7.350 -0.366 1.00 0.00 C ATOM 697 C ASN A 50 0.061 6.653 -1.144 1.00 0.00 C ATOM 698 O ASN A 50 1.078 7.263 -1.476 1.00 0.00 O ATOM 699 CB ASN A 50 -1.569 8.551 -1.160 1.00 0.00 C ATOM 700 CG ASN A 50 -2.858 9.110 -0.588 1.00 0.00 C ATOM 701 OD1 ASN A 50 -2.843 10.075 0.176 1.00 0.00 O ATOM 702 ND2 ASN A 50 -3.980 8.505 -0.956 1.00 0.00 N ATOM 0 H ASN A 50 -0.614 8.785 1.099 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.867 6.642 -0.219 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -0.809 9.332 -1.168 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -1.733 8.255 -2.196 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -4.878 8.837 -0.603 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -3.945 7.708 -1.592 1.00 0.00 H new ATOM 709 N LEU A 51 -0.140 5.372 -1.433 1.00 0.00 N ATOM 710 CA LEU A 51 0.845 4.591 -2.173 1.00 0.00 C ATOM 711 C LEU A 51 0.469 4.497 -3.648 1.00 0.00 C ATOM 712 O LEU A 51 1.163 3.856 -4.437 1.00 0.00 O ATOM 713 CB LEU A 51 0.966 3.188 -1.575 1.00 0.00 C ATOM 714 CG LEU A 51 1.200 3.119 -0.066 1.00 0.00 C ATOM 715 CD1 LEU A 51 1.115 1.682 0.423 1.00 0.00 C ATOM 716 CD2 LEU A 51 2.548 3.728 0.293 1.00 0.00 C ATOM 0 H LEU A 51 -0.976 4.852 -1.166 1.00 0.00 H new ATOM 0 HA LEU A 51 1.807 5.097 -2.094 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.055 2.636 -1.807 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.787 2.672 -2.074 1.00 0.00 H new ATOM 0 HG LEU A 51 0.419 3.696 0.430 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.284 1.653 1.499 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.127 1.280 0.200 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.873 1.081 -0.080 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.698 3.670 1.371 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.342 3.179 -0.214 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.571 4.771 -0.021 1.00 0.00 H new ATOM 728 N LYS A 52 -0.633 5.142 -4.014 1.00 0.00 N ATOM 729 CA LYS A 52 -1.101 5.135 -5.395 1.00 0.00 C ATOM 730 C LYS A 52 0.062 5.318 -6.365 1.00 0.00 C ATOM 731 O LYS A 52 0.241 4.526 -7.289 1.00 0.00 O ATOM 732 CB LYS A 52 -2.137 6.241 -5.610 1.00 0.00 C ATOM 733 CG LYS A 52 -2.843 6.161 -6.952 1.00 0.00 C ATOM 734 CD LYS A 52 -4.113 6.995 -6.965 1.00 0.00 C ATOM 735 CE LYS A 52 -4.665 7.149 -8.374 1.00 0.00 C ATOM 736 NZ LYS A 52 -6.147 7.299 -8.376 1.00 0.00 N ATOM 0 H LYS A 52 -1.219 5.677 -3.373 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.565 4.168 -5.590 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.880 6.190 -4.814 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.645 7.210 -5.525 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.172 6.506 -7.738 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -3.087 5.122 -7.175 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.864 6.527 -6.328 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.907 7.979 -6.544 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.211 8.019 -8.849 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.387 6.280 -8.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -6.484 7.401 -9.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -6.582 6.458 -7.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -6.411 8.143 -7.829 1.00 0.00 H new ATOM 750 N GLN A 53 0.850 6.366 -6.146 1.00 0.00 N ATOM 751 CA GLN A 53 1.997 6.650 -7.000 1.00 0.00 C ATOM 752 C GLN A 53 3.265 6.017 -6.439 1.00 0.00 C ATOM 753 O GLN A 53 3.845 5.117 -7.047 1.00 0.00 O ATOM 754 CB GLN A 53 2.188 8.161 -7.146 1.00 0.00 C ATOM 755 CG GLN A 53 1.073 8.843 -7.923 1.00 0.00 C ATOM 756 CD GLN A 53 1.300 8.808 -9.421 1.00 0.00 C ATOM 757 OE1 GLN A 53 0.449 8.342 -10.179 1.00 0.00 O ATOM 758 NE2 GLN A 53 2.453 9.302 -9.858 1.00 0.00 N ATOM 0 H GLN A 53 0.715 7.032 -5.385 1.00 0.00 H new ATOM 0 HA GLN A 53 1.803 6.218 -7.982 1.00 0.00 H new ATOM 0 HB2 GLN A 53 2.254 8.608 -6.154 1.00 0.00 H new ATOM 0 HB3 GLN A 53 3.138 8.352 -7.646 1.00 0.00 H new ATOM 0 HG2 GLN A 53 0.125 8.358 -7.692 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.989 9.879 -7.596 1.00 0.00 H new ATOM 0 HE21 GLN A 53 3.130 9.679 -9.195 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.661 9.305 -10.857 1.00 0.00 H new ATOM 767 N LYS A 54 3.692 6.493 -5.274 1.00 0.00 N ATOM 768 CA LYS A 54 4.892 5.974 -4.628 1.00 0.00 C ATOM 769 C LYS A 54 5.025 4.471 -4.856 1.00 0.00 C ATOM 770 O LYS A 54 5.988 4.009 -5.467 1.00 0.00 O ATOM 771 CB LYS A 54 4.859 6.272 -3.128 1.00 0.00 C ATOM 772 CG LYS A 54 5.126 7.729 -2.791 1.00 0.00 C ATOM 773 CD LYS A 54 5.270 7.938 -1.293 1.00 0.00 C ATOM 774 CE LYS A 54 5.029 9.389 -0.907 1.00 0.00 C ATOM 775 NZ LYS A 54 3.607 9.786 -1.101 1.00 0.00 N ATOM 0 H LYS A 54 3.224 7.238 -4.758 1.00 0.00 H new ATOM 0 HA LYS A 54 5.756 6.469 -5.071 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.884 5.989 -2.731 1.00 0.00 H new ATOM 0 HB3 LYS A 54 5.600 5.650 -2.626 1.00 0.00 H new ATOM 0 HG2 LYS A 54 6.035 8.059 -3.294 1.00 0.00 H new ATOM 0 HG3 LYS A 54 4.311 8.346 -3.169 1.00 0.00 H new ATOM 0 HD2 LYS A 54 4.563 7.298 -0.766 1.00 0.00 H new ATOM 0 HD3 LYS A 54 6.269 7.637 -0.977 1.00 0.00 H new ATOM 0 HE2 LYS A 54 5.309 9.539 0.136 1.00 0.00 H new ATOM 0 HE3 LYS A 54 5.671 10.035 -1.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 3.393 10.612 -0.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 3.447 10.028 -2.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.986 8.996 -0.833 1.00 0.00 H new ATOM 789 N GLY A 55 4.051 3.714 -4.361 1.00 0.00 N ATOM 790 CA GLY A 55 4.079 2.272 -4.521 1.00 0.00 C ATOM 791 C GLY A 55 3.960 1.539 -3.200 1.00 0.00 C ATOM 792 O GLY A 55 4.171 2.123 -2.137 1.00 0.00 O ATOM 0 H GLY A 55 3.243 4.073 -3.852 1.00 0.00 H new ATOM 0 HA2 GLY A 55 3.264 1.967 -5.177 1.00 0.00 H new ATOM 0 HA3 GLY A 55 5.008 1.982 -5.011 1.00 0.00 H new ATOM 796 N HIS A 56 3.621 0.255 -3.266 1.00 0.00 N ATOM 797 CA HIS A 56 3.474 -0.559 -2.064 1.00 0.00 C ATOM 798 C HIS A 56 4.324 -1.823 -2.157 1.00 0.00 C ATOM 799 O HIS A 56 4.604 -2.316 -3.249 1.00 0.00 O ATOM 800 CB HIS A 56 2.006 -0.932 -1.852 1.00 0.00 C ATOM 801 CG HIS A 56 1.603 -2.196 -2.546 1.00 0.00 C ATOM 802 ND1 HIS A 56 0.912 -2.212 -3.740 1.00 0.00 N ATOM 803 CD2 HIS A 56 1.799 -3.493 -2.209 1.00 0.00 C ATOM 804 CE1 HIS A 56 0.699 -3.464 -4.106 1.00 0.00 C ATOM 805 NE2 HIS A 56 1.228 -4.260 -3.194 1.00 0.00 N ATOM 0 H HIS A 56 3.443 -0.244 -4.138 1.00 0.00 H new ATOM 0 HA HIS A 56 3.819 0.028 -1.213 1.00 0.00 H new ATOM 0 HB2 HIS A 56 1.817 -1.038 -0.784 1.00 0.00 H new ATOM 0 HB3 HIS A 56 1.377 -0.116 -2.208 1.00 0.00 H new ATOM 0 HD2 HIS A 56 2.309 -3.856 -1.329 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.181 -3.782 -4.999 1.00 0.00 H new ATOM 0 HE2 HIS A 56 1.214 -5.280 -3.218 1.00 0.00 H new ATOM 814 N PHE A 57 4.732 -2.341 -1.003 1.00 0.00 N ATOM 815 CA PHE A 57 5.552 -3.546 -0.954 1.00 0.00 C ATOM 816 C PHE A 57 4.795 -4.692 -0.288 1.00 0.00 C ATOM 817 O PHE A 57 3.718 -4.495 0.275 1.00 0.00 O ATOM 818 CB PHE A 57 6.854 -3.272 -0.199 1.00 0.00 C ATOM 819 CG PHE A 57 7.963 -2.770 -1.078 1.00 0.00 C ATOM 820 CD1 PHE A 57 7.836 -1.569 -1.758 1.00 0.00 C ATOM 821 CD2 PHE A 57 9.132 -3.499 -1.225 1.00 0.00 C ATOM 822 CE1 PHE A 57 8.855 -1.105 -2.568 1.00 0.00 C ATOM 823 CE2 PHE A 57 10.155 -3.040 -2.034 1.00 0.00 C ATOM 824 CZ PHE A 57 10.016 -1.841 -2.706 1.00 0.00 C ATOM 0 H PHE A 57 4.508 -1.945 -0.090 1.00 0.00 H new ATOM 0 HA PHE A 57 5.789 -3.837 -1.978 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.663 -2.539 0.585 1.00 0.00 H new ATOM 0 HB3 PHE A 57 7.178 -4.188 0.294 1.00 0.00 H new ATOM 0 HD1 PHE A 57 6.931 -0.989 -1.654 1.00 0.00 H new ATOM 0 HD2 PHE A 57 9.245 -4.437 -0.702 1.00 0.00 H new ATOM 0 HE1 PHE A 57 8.744 -0.168 -3.093 1.00 0.00 H new ATOM 0 HE2 PHE A 57 11.061 -3.618 -2.140 1.00 0.00 H new ATOM 0 HZ PHE A 57 10.814 -1.480 -3.338 1.00 0.00 H new ATOM 834 N PHE A 58 5.367 -5.889 -0.357 1.00 0.00 N ATOM 835 CA PHE A 58 4.747 -7.068 0.237 1.00 0.00 C ATOM 836 C PHE A 58 5.575 -7.585 1.410 1.00 0.00 C ATOM 837 O PHE A 58 6.675 -8.106 1.226 1.00 0.00 O ATOM 838 CB PHE A 58 4.585 -8.169 -0.812 1.00 0.00 C ATOM 839 CG PHE A 58 3.271 -8.116 -1.539 1.00 0.00 C ATOM 840 CD1 PHE A 58 2.076 -8.111 -0.838 1.00 0.00 C ATOM 841 CD2 PHE A 58 3.232 -8.072 -2.923 1.00 0.00 C ATOM 842 CE1 PHE A 58 0.866 -8.061 -1.504 1.00 0.00 C ATOM 843 CE2 PHE A 58 2.024 -8.022 -3.594 1.00 0.00 C ATOM 844 CZ PHE A 58 0.840 -8.018 -2.884 1.00 0.00 C ATOM 0 H PHE A 58 6.259 -6.069 -0.818 1.00 0.00 H new ATOM 0 HA PHE A 58 3.763 -6.782 0.608 1.00 0.00 H new ATOM 0 HB2 PHE A 58 5.395 -8.091 -1.537 1.00 0.00 H new ATOM 0 HB3 PHE A 58 4.684 -9.140 -0.326 1.00 0.00 H new ATOM 0 HD1 PHE A 58 2.090 -8.147 0.241 1.00 0.00 H new ATOM 0 HD2 PHE A 58 4.155 -8.077 -3.484 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.058 -8.056 -0.946 1.00 0.00 H new ATOM 0 HE2 PHE A 58 2.007 -7.986 -4.673 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.104 -7.981 -3.407 1.00 0.00 H new ATOM 854 N VAL A 59 5.038 -7.437 2.617 1.00 0.00 N ATOM 855 CA VAL A 59 5.726 -7.889 3.820 1.00 0.00 C ATOM 856 C VAL A 59 4.750 -8.518 4.808 1.00 0.00 C ATOM 857 O VAL A 59 3.807 -7.869 5.261 1.00 0.00 O ATOM 858 CB VAL A 59 6.465 -6.729 4.513 1.00 0.00 C ATOM 859 CG1 VAL A 59 7.279 -7.242 5.691 1.00 0.00 C ATOM 860 CG2 VAL A 59 7.353 -5.995 3.521 1.00 0.00 C ATOM 0 H VAL A 59 4.129 -7.008 2.787 1.00 0.00 H new ATOM 0 HA VAL A 59 6.453 -8.638 3.506 1.00 0.00 H new ATOM 0 HB VAL A 59 5.724 -6.025 4.893 1.00 0.00 H new ATOM 0 HG11 VAL A 59 7.794 -6.408 6.168 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.615 -7.719 6.412 1.00 0.00 H new ATOM 0 HG13 VAL A 59 8.012 -7.967 5.338 1.00 0.00 H new ATOM 0 HG21 VAL A 59 7.867 -5.179 4.028 1.00 0.00 H new ATOM 0 HG22 VAL A 59 8.088 -6.687 3.109 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.741 -5.593 2.714 1.00 0.00 H new ATOM 870 N GLU A 60 4.983 -9.784 5.137 1.00 0.00 N ATOM 871 CA GLU A 60 4.123 -10.501 6.072 1.00 0.00 C ATOM 872 C GLU A 60 2.661 -10.414 5.642 1.00 0.00 C ATOM 873 O GLU A 60 1.772 -10.204 6.467 1.00 0.00 O ATOM 874 CB GLU A 60 4.285 -9.935 7.484 1.00 0.00 C ATOM 875 CG GLU A 60 5.699 -10.051 8.028 1.00 0.00 C ATOM 876 CD GLU A 60 5.734 -10.176 9.539 1.00 0.00 C ATOM 877 OE1 GLU A 60 4.813 -9.651 10.199 1.00 0.00 O ATOM 878 OE2 GLU A 60 6.682 -10.798 10.061 1.00 0.00 O ATOM 0 H GLU A 60 5.759 -10.335 4.771 1.00 0.00 H new ATOM 0 HA GLU A 60 4.422 -11.549 6.072 1.00 0.00 H new ATOM 0 HB2 GLU A 60 3.991 -8.885 7.482 1.00 0.00 H new ATOM 0 HB3 GLU A 60 3.603 -10.456 8.156 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.185 -10.920 7.584 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.273 -9.175 7.726 1.00 0.00 H new ATOM 885 N ASP A 61 2.421 -10.577 4.345 1.00 0.00 N ATOM 886 CA ASP A 61 1.068 -10.518 3.805 1.00 0.00 C ATOM 887 C ASP A 61 0.442 -9.150 4.055 1.00 0.00 C ATOM 888 O ASP A 61 -0.770 -9.036 4.237 1.00 0.00 O ATOM 889 CB ASP A 61 0.199 -11.612 4.427 1.00 0.00 C ATOM 890 CG ASP A 61 -1.070 -11.863 3.637 1.00 0.00 C ATOM 891 OD1 ASP A 61 -1.527 -10.935 2.937 1.00 0.00 O ATOM 892 OD2 ASP A 61 -1.606 -12.988 3.718 1.00 0.00 O ATOM 0 H ASP A 61 3.146 -10.751 3.649 1.00 0.00 H new ATOM 0 HA ASP A 61 1.126 -10.680 2.729 1.00 0.00 H new ATOM 0 HB2 ASP A 61 0.773 -12.536 4.490 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -0.061 -11.329 5.447 1.00 0.00 H new ATOM 897 N GLN A 62 1.277 -8.116 4.064 1.00 0.00 N ATOM 898 CA GLN A 62 0.804 -6.756 4.294 1.00 0.00 C ATOM 899 C GLN A 62 1.394 -5.794 3.268 1.00 0.00 C ATOM 900 O GLN A 62 2.194 -6.190 2.420 1.00 0.00 O ATOM 901 CB GLN A 62 1.169 -6.299 5.708 1.00 0.00 C ATOM 902 CG GLN A 62 0.357 -6.981 6.796 1.00 0.00 C ATOM 903 CD GLN A 62 1.113 -7.095 8.105 1.00 0.00 C ATOM 904 OE1 GLN A 62 2.268 -7.522 8.132 1.00 0.00 O ATOM 905 NE2 GLN A 62 0.466 -6.712 9.199 1.00 0.00 N ATOM 0 H GLN A 62 2.283 -8.194 3.915 1.00 0.00 H new ATOM 0 HA GLN A 62 -0.281 -6.752 4.187 1.00 0.00 H new ATOM 0 HB2 GLN A 62 2.228 -6.492 5.881 1.00 0.00 H new ATOM 0 HB3 GLN A 62 1.025 -5.221 5.781 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -0.564 -6.422 6.961 1.00 0.00 H new ATOM 0 HG3 GLN A 62 0.070 -7.977 6.459 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -0.490 -6.364 9.130 1.00 0.00 H new ATOM 0 HE22 GLN A 62 0.925 -6.765 10.108 1.00 0.00 H new ATOM 914 N ILE A 63 0.993 -4.530 3.351 1.00 0.00 N ATOM 915 CA ILE A 63 1.483 -3.511 2.430 1.00 0.00 C ATOM 916 C ILE A 63 2.092 -2.335 3.184 1.00 0.00 C ATOM 917 O ILE A 63 1.570 -1.906 4.214 1.00 0.00 O ATOM 918 CB ILE A 63 0.358 -2.993 1.514 1.00 0.00 C ATOM 919 CG1 ILE A 63 -0.799 -2.446 2.352 1.00 0.00 C ATOM 920 CG2 ILE A 63 -0.126 -4.101 0.591 1.00 0.00 C ATOM 921 CD1 ILE A 63 -1.624 -1.400 1.633 1.00 0.00 C ATOM 0 H ILE A 63 0.330 -4.187 4.046 1.00 0.00 H new ATOM 0 HA ILE A 63 2.251 -3.983 1.817 1.00 0.00 H new ATOM 0 HB ILE A 63 0.752 -2.183 0.900 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.448 -3.272 2.644 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.400 -2.015 3.270 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -0.921 -3.719 -0.050 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.703 -4.448 -0.026 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.507 -4.930 1.187 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -2.426 -1.057 2.286 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -0.988 -0.556 1.365 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.053 -1.833 0.729 1.00 0.00 H new ATOM 933 N TYR A 64 3.199 -1.815 2.665 1.00 0.00 N ATOM 934 CA TYR A 64 3.880 -0.688 3.289 1.00 0.00 C ATOM 935 C TYR A 64 4.595 0.163 2.244 1.00 0.00 C ATOM 936 O TYR A 64 4.834 -0.281 1.121 1.00 0.00 O ATOM 937 CB TYR A 64 4.883 -1.185 4.332 1.00 0.00 C ATOM 938 CG TYR A 64 4.275 -2.102 5.369 1.00 0.00 C ATOM 939 CD1 TYR A 64 3.628 -1.587 6.485 1.00 0.00 C ATOM 940 CD2 TYR A 64 4.348 -3.482 5.233 1.00 0.00 C ATOM 941 CE1 TYR A 64 3.071 -2.420 7.436 1.00 0.00 C ATOM 942 CE2 TYR A 64 3.792 -4.323 6.177 1.00 0.00 C ATOM 943 CZ TYR A 64 3.155 -3.788 7.277 1.00 0.00 C ATOM 944 OH TYR A 64 2.602 -4.622 8.221 1.00 0.00 O ATOM 0 H TYR A 64 3.644 -2.157 1.813 1.00 0.00 H new ATOM 0 HA TYR A 64 3.129 -0.070 3.782 1.00 0.00 H new ATOM 0 HB2 TYR A 64 5.692 -1.710 3.824 1.00 0.00 H new ATOM 0 HB3 TYR A 64 5.327 -0.326 4.835 1.00 0.00 H new ATOM 0 HD1 TYR A 64 3.559 -0.517 6.611 1.00 0.00 H new ATOM 0 HD2 TYR A 64 4.848 -3.905 4.374 1.00 0.00 H new ATOM 0 HE1 TYR A 64 2.573 -2.003 8.299 1.00 0.00 H new ATOM 0 HE2 TYR A 64 3.856 -5.394 6.054 1.00 0.00 H new ATOM 0 HH TYR A 64 3.139 -5.439 8.290 1.00 0.00 H new ATOM 954 N CYS A 65 4.935 1.391 2.623 1.00 0.00 N ATOM 955 CA CYS A 65 5.623 2.307 1.721 1.00 0.00 C ATOM 956 C CYS A 65 7.105 1.957 1.616 1.00 0.00 C ATOM 957 O CYS A 65 7.733 1.573 2.603 1.00 0.00 O ATOM 958 CB CYS A 65 5.462 3.749 2.205 1.00 0.00 C ATOM 959 SG CYS A 65 5.765 3.974 3.987 1.00 0.00 S ATOM 0 H CYS A 65 4.745 1.774 3.549 1.00 0.00 H new ATOM 0 HA CYS A 65 5.174 2.210 0.733 1.00 0.00 H new ATOM 0 HB2 CYS A 65 6.148 4.387 1.647 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.452 4.088 1.973 1.00 0.00 H new ATOM 0 HG CYS A 65 4.836 3.368 4.665 1.00 0.00 H new ATOM 964 N GLU A 66 7.656 2.092 0.414 1.00 0.00 N ATOM 965 CA GLU A 66 9.063 1.789 0.181 1.00 0.00 C ATOM 966 C GLU A 66 9.908 2.161 1.396 1.00 0.00 C ATOM 967 O GLU A 66 10.775 1.397 1.821 1.00 0.00 O ATOM 968 CB GLU A 66 9.570 2.536 -1.055 1.00 0.00 C ATOM 969 CG GLU A 66 11.068 2.404 -1.273 1.00 0.00 C ATOM 970 CD GLU A 66 11.531 3.066 -2.556 1.00 0.00 C ATOM 971 OE1 GLU A 66 11.504 2.400 -3.612 1.00 0.00 O ATOM 972 OE2 GLU A 66 11.920 4.252 -2.504 1.00 0.00 O ATOM 0 H GLU A 66 7.150 2.409 -0.413 1.00 0.00 H new ATOM 0 HA GLU A 66 9.154 0.716 0.011 1.00 0.00 H new ATOM 0 HB2 GLU A 66 9.049 2.161 -1.936 1.00 0.00 H new ATOM 0 HB3 GLU A 66 9.317 3.592 -0.961 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.595 2.848 -0.429 1.00 0.00 H new ATOM 0 HG3 GLU A 66 11.336 1.348 -1.296 1.00 0.00 H new ATOM 979 N LYS A 67 9.649 3.340 1.951 1.00 0.00 N ATOM 980 CA LYS A 67 10.384 3.815 3.117 1.00 0.00 C ATOM 981 C LYS A 67 10.299 2.809 4.260 1.00 0.00 C ATOM 982 O LYS A 67 11.313 2.263 4.697 1.00 0.00 O ATOM 983 CB LYS A 67 9.837 5.169 3.574 1.00 0.00 C ATOM 984 CG LYS A 67 10.401 5.636 4.904 1.00 0.00 C ATOM 985 CD LYS A 67 9.471 6.622 5.590 1.00 0.00 C ATOM 986 CE LYS A 67 9.760 8.052 5.160 1.00 0.00 C ATOM 987 NZ LYS A 67 10.934 8.621 5.879 1.00 0.00 N ATOM 0 H LYS A 67 8.935 3.985 1.612 1.00 0.00 H new ATOM 0 HA LYS A 67 11.430 3.930 2.834 1.00 0.00 H new ATOM 0 HB2 LYS A 67 10.059 5.917 2.812 1.00 0.00 H new ATOM 0 HB3 LYS A 67 8.752 5.105 3.652 1.00 0.00 H new ATOM 0 HG2 LYS A 67 10.563 4.776 5.553 1.00 0.00 H new ATOM 0 HG3 LYS A 67 11.373 6.103 4.744 1.00 0.00 H new ATOM 0 HD2 LYS A 67 8.436 6.372 5.355 1.00 0.00 H new ATOM 0 HD3 LYS A 67 9.582 6.537 6.671 1.00 0.00 H new ATOM 0 HE2 LYS A 67 9.944 8.078 4.086 1.00 0.00 H new ATOM 0 HE3 LYS A 67 8.883 8.672 5.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 11.098 9.596 5.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 10.748 8.620 6.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 11.776 8.044 5.679 1.00 0.00 H new ATOM 1001 N HIS A 68 9.083 2.566 4.740 1.00 0.00 N ATOM 1002 CA HIS A 68 8.867 1.623 5.831 1.00 0.00 C ATOM 1003 C HIS A 68 9.273 0.211 5.419 1.00 0.00 C ATOM 1004 O HIS A 68 10.078 -0.434 6.089 1.00 0.00 O ATOM 1005 CB HIS A 68 7.400 1.638 6.263 1.00 0.00 C ATOM 1006 CG HIS A 68 7.100 2.648 7.328 1.00 0.00 C ATOM 1007 ND1 HIS A 68 5.950 3.410 7.340 1.00 0.00 N ATOM 1008 CD2 HIS A 68 7.806 3.018 8.422 1.00 0.00 C ATOM 1009 CE1 HIS A 68 5.964 4.206 8.394 1.00 0.00 C ATOM 1010 NE2 HIS A 68 7.079 3.987 9.067 1.00 0.00 N ATOM 0 H HIS A 68 8.233 3.009 4.391 1.00 0.00 H new ATOM 0 HA HIS A 68 9.490 1.930 6.671 1.00 0.00 H new ATOM 0 HB2 HIS A 68 6.776 1.843 5.393 1.00 0.00 H new ATOM 0 HB3 HIS A 68 7.126 0.647 6.626 1.00 0.00 H new ATOM 0 HD2 HIS A 68 8.763 2.624 8.730 1.00 0.00 H new ATOM 0 HE1 HIS A 68 5.194 4.915 8.660 1.00 0.00 H new ATOM 0 HE2 HIS A 68 7.355 4.461 9.927 1.00 0.00 H new ATOM 1018 N ALA A 69 8.709 -0.262 4.312 1.00 0.00 N ATOM 1019 CA ALA A 69 9.014 -1.596 3.810 1.00 0.00 C ATOM 1020 C ALA A 69 10.473 -1.959 4.065 1.00 0.00 C ATOM 1021 O ALA A 69 10.768 -2.892 4.811 1.00 0.00 O ATOM 1022 CB ALA A 69 8.698 -1.685 2.324 1.00 0.00 C ATOM 0 H ALA A 69 8.039 0.259 3.746 1.00 0.00 H new ATOM 0 HA ALA A 69 8.390 -2.311 4.347 1.00 0.00 H new ATOM 0 HB1 ALA A 69 8.930 -2.686 1.962 1.00 0.00 H new ATOM 0 HB2 ALA A 69 7.640 -1.478 2.164 1.00 0.00 H new ATOM 0 HB3 ALA A 69 9.297 -0.955 1.780 1.00 0.00 H new ATOM 1028 N ARG A 70 11.380 -1.216 3.440 1.00 0.00 N ATOM 1029 CA ARG A 70 12.809 -1.461 3.599 1.00 0.00 C ATOM 1030 C ARG A 70 13.165 -1.668 5.068 1.00 0.00 C ATOM 1031 O ARG A 70 13.930 -2.569 5.410 1.00 0.00 O ATOM 1032 CB ARG A 70 13.615 -0.294 3.027 1.00 0.00 C ATOM 1033 CG ARG A 70 13.548 -0.193 1.511 1.00 0.00 C ATOM 1034 CD ARG A 70 14.762 0.528 0.947 1.00 0.00 C ATOM 1035 NE ARG A 70 14.679 0.689 -0.502 1.00 0.00 N ATOM 1036 CZ ARG A 70 15.421 1.550 -1.190 1.00 0.00 C ATOM 1037 NH1 ARG A 70 16.297 2.323 -0.564 1.00 0.00 N ATOM 1038 NH2 ARG A 70 15.288 1.638 -2.507 1.00 0.00 N ATOM 0 H ARG A 70 11.151 -0.440 2.819 1.00 0.00 H new ATOM 0 HA ARG A 70 13.060 -2.369 3.051 1.00 0.00 H new ATOM 0 HB2 ARG A 70 13.249 0.637 3.461 1.00 0.00 H new ATOM 0 HB3 ARG A 70 14.657 -0.400 3.330 1.00 0.00 H new ATOM 0 HG2 ARG A 70 13.485 -1.193 1.081 1.00 0.00 H new ATOM 0 HG3 ARG A 70 12.641 0.337 1.220 1.00 0.00 H new ATOM 0 HD2 ARG A 70 14.852 1.508 1.416 1.00 0.00 H new ATOM 0 HD3 ARG A 70 15.664 -0.030 1.199 1.00 0.00 H new ATOM 0 HE ARG A 70 14.015 0.108 -1.014 1.00 0.00 H new ATOM 0 HH11 ARG A 70 16.403 2.258 0.448 1.00 0.00 H new ATOM 0 HH12 ARG A 70 16.865 2.983 -1.095 1.00 0.00 H new ATOM 0 HH21 ARG A 70 14.616 1.044 -2.992 1.00 0.00 H new ATOM 0 HH22 ARG A 70 15.858 2.299 -3.034 1.00 0.00 H new ATOM 1052 N GLU A 71 12.606 -0.825 5.932 1.00 0.00 N ATOM 1053 CA GLU A 71 12.867 -0.915 7.363 1.00 0.00 C ATOM 1054 C GLU A 71 12.409 -2.262 7.916 1.00 0.00 C ATOM 1055 O GLU A 71 12.962 -2.764 8.895 1.00 0.00 O ATOM 1056 CB GLU A 71 12.159 0.220 8.105 1.00 0.00 C ATOM 1057 CG GLU A 71 12.598 1.605 7.660 1.00 0.00 C ATOM 1058 CD GLU A 71 12.506 2.632 8.772 1.00 0.00 C ATOM 1059 OE1 GLU A 71 13.217 2.474 9.786 1.00 0.00 O ATOM 1060 OE2 GLU A 71 11.722 3.594 8.628 1.00 0.00 O ATOM 0 H GLU A 71 11.970 -0.073 5.665 1.00 0.00 H new ATOM 0 HA GLU A 71 13.942 -0.825 7.517 1.00 0.00 H new ATOM 0 HB2 GLU A 71 11.083 0.124 7.957 1.00 0.00 H new ATOM 0 HB3 GLU A 71 12.344 0.115 9.174 1.00 0.00 H new ATOM 0 HG2 GLU A 71 13.625 1.558 7.298 1.00 0.00 H new ATOM 0 HG3 GLU A 71 11.980 1.926 6.822 1.00 0.00 H new ATOM 1067 N ARG A 72 11.394 -2.841 7.283 1.00 0.00 N ATOM 1068 CA ARG A 72 10.860 -4.128 7.711 1.00 0.00 C ATOM 1069 C ARG A 72 11.723 -5.274 7.193 1.00 0.00 C ATOM 1070 O ARG A 72 12.208 -6.100 7.967 1.00 0.00 O ATOM 1071 CB ARG A 72 9.421 -4.296 7.220 1.00 0.00 C ATOM 1072 CG ARG A 72 8.409 -3.482 8.009 1.00 0.00 C ATOM 1073 CD ARG A 72 7.005 -3.641 7.446 1.00 0.00 C ATOM 1074 NE ARG A 72 6.278 -4.731 8.091 1.00 0.00 N ATOM 1075 CZ ARG A 72 5.968 -4.746 9.382 1.00 0.00 C ATOM 1076 NH1 ARG A 72 6.321 -3.735 10.164 1.00 0.00 N ATOM 1077 NH2 ARG A 72 5.304 -5.774 9.895 1.00 0.00 N ATOM 0 H ARG A 72 10.925 -2.439 6.472 1.00 0.00 H new ATOM 0 HA ARG A 72 10.870 -4.153 8.801 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.368 -4.007 6.170 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.148 -5.350 7.274 1.00 0.00 H new ATOM 0 HG2 ARG A 72 8.421 -3.797 9.052 1.00 0.00 H new ATOM 0 HG3 ARG A 72 8.693 -2.430 7.990 1.00 0.00 H new ATOM 0 HD2 ARG A 72 6.454 -2.710 7.577 1.00 0.00 H new ATOM 0 HD3 ARG A 72 7.063 -3.828 6.374 1.00 0.00 H new ATOM 0 HE ARG A 72 5.992 -5.525 7.518 1.00 0.00 H new ATOM 0 HH11 ARG A 72 6.832 -2.943 9.774 1.00 0.00 H new ATOM 0 HH12 ARG A 72 6.081 -3.749 11.155 1.00 0.00 H new ATOM 0 HH21 ARG A 72 5.031 -6.554 9.297 1.00 0.00 H new ATOM 0 HH22 ARG A 72 5.067 -5.784 10.887 1.00 0.00 H new ATOM 1091 N VAL A 73 11.910 -5.320 5.878 1.00 0.00 N ATOM 1092 CA VAL A 73 12.715 -6.364 5.256 1.00 0.00 C ATOM 1093 C VAL A 73 13.954 -6.673 6.089 1.00 0.00 C ATOM 1094 O VAL A 73 14.503 -7.772 6.019 1.00 0.00 O ATOM 1095 CB VAL A 73 13.152 -5.965 3.834 1.00 0.00 C ATOM 1096 CG1 VAL A 73 12.142 -5.012 3.213 1.00 0.00 C ATOM 1097 CG2 VAL A 73 14.539 -5.342 3.859 1.00 0.00 C ATOM 0 H VAL A 73 11.515 -4.646 5.223 1.00 0.00 H new ATOM 0 HA VAL A 73 12.088 -7.254 5.199 1.00 0.00 H new ATOM 0 HB VAL A 73 13.193 -6.864 3.219 1.00 0.00 H new ATOM 0 HG11 VAL A 73 12.467 -4.741 2.209 1.00 0.00 H new ATOM 0 HG12 VAL A 73 11.168 -5.498 3.160 1.00 0.00 H new ATOM 0 HG13 VAL A 73 12.066 -4.113 3.825 1.00 0.00 H new ATOM 0 HG21 VAL A 73 14.832 -5.066 2.846 1.00 0.00 H new ATOM 0 HG22 VAL A 73 14.527 -4.452 4.488 1.00 0.00 H new ATOM 0 HG23 VAL A 73 15.253 -6.061 4.260 1.00 0.00 H new