USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 351 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 18 HIS :FLIP no HD1:sc= -46.1! C(o=-54!,f=-49!) USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -2.53! USER MOD Single : A 14 THR OG1 : rot 93:sc= -0.592 USER MOD Single : A 17 ASN : amide:sc= -0.0501 X(o=-0.05,f=-0.24) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.861 USER MOD Single : A 56 SER OG : rot 180:sc= -0.0184 USER MOD Single : A 57 ASN : amide:sc= -0.052 K(o=-0.052,f=-0.98) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 144 N ARG A 12 -6.140 -3.927 -4.668 1.00 0.00 N ATOM 145 CA ARG A 12 -6.598 -5.046 -3.849 1.00 0.00 C ATOM 146 C ARG A 12 -6.366 -4.773 -2.366 1.00 0.00 C ATOM 147 O ARG A 12 -5.761 -3.767 -1.994 1.00 0.00 O ATOM 148 CB ARG A 12 -5.887 -6.348 -4.252 1.00 0.00 C ATOM 149 CG ARG A 12 -5.141 -6.272 -5.577 1.00 0.00 C ATOM 150 CD ARG A 12 -4.092 -7.368 -5.695 1.00 0.00 C ATOM 151 NE ARG A 12 -2.747 -6.821 -5.870 1.00 0.00 N ATOM 152 CZ ARG A 12 -2.275 -6.371 -7.031 1.00 0.00 C ATOM 153 NH1 ARG A 12 -3.033 -6.403 -8.120 1.00 0.00 N ATOM 154 NH2 ARG A 12 -1.043 -5.888 -7.104 1.00 0.00 N ATOM 0 HA ARG A 12 -7.668 -5.159 -4.021 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.182 -6.621 -3.467 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.625 -7.148 -4.310 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.851 -6.357 -6.400 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.661 -5.298 -5.669 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.117 -7.991 -4.801 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.334 -8.013 -6.540 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.135 -6.782 -5.055 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.982 -6.774 -8.070 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.667 -6.057 -9.007 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.456 -5.861 -6.271 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.682 -5.544 -7.994 1.00 0.00 H new ATOM 168 N VAL A 13 -6.847 -5.685 -1.526 1.00 0.00 N ATOM 169 CA VAL A 13 -6.691 -5.559 -0.082 1.00 0.00 C ATOM 170 C VAL A 13 -6.159 -6.858 0.518 1.00 0.00 C ATOM 171 O VAL A 13 -6.752 -7.921 0.341 1.00 0.00 O ATOM 172 CB VAL A 13 -8.023 -5.196 0.600 1.00 0.00 C ATOM 173 CG1 VAL A 13 -8.452 -3.786 0.223 1.00 0.00 C ATOM 174 CG2 VAL A 13 -9.101 -6.203 0.234 1.00 0.00 C ATOM 0 H VAL A 13 -7.349 -6.522 -1.823 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.977 -4.755 0.095 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.877 -5.229 1.680 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -9.395 -3.549 0.715 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.688 -3.076 0.541 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -8.580 -3.721 -0.858 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.035 -5.931 0.725 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -9.246 -6.204 -0.846 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -8.796 -7.197 0.561 1.00 0.00 H new ATOM 184 N THR A 14 -5.023 -6.762 1.210 1.00 0.00 N ATOM 185 CA THR A 14 -4.387 -7.930 1.825 1.00 0.00 C ATOM 186 C THR A 14 -3.592 -8.700 0.765 1.00 0.00 C ATOM 187 O THR A 14 -2.937 -8.092 -0.077 1.00 0.00 O ATOM 188 CB THR A 14 -5.443 -8.837 2.482 1.00 0.00 C ATOM 189 OG1 THR A 14 -6.567 -8.081 2.898 1.00 0.00 O ATOM 190 CG2 THR A 14 -4.931 -9.592 3.686 1.00 0.00 C ATOM 0 H THR A 14 -4.523 -5.886 1.359 1.00 0.00 H new ATOM 0 HA THR A 14 -3.703 -7.595 2.604 1.00 0.00 H new ATOM 0 HB THR A 14 -5.712 -9.560 1.712 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.243 -8.083 2.189 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.731 -10.210 4.095 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.097 -10.228 3.389 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.595 -8.884 4.444 1.00 0.00 H new ATOM 198 N CYS A 15 -3.706 -10.028 0.761 1.00 0.00 N ATOM 199 CA CYS A 15 -3.036 -10.833 -0.258 1.00 0.00 C ATOM 200 C CYS A 15 -3.978 -11.804 -0.965 1.00 0.00 C ATOM 201 O CYS A 15 -4.665 -12.599 -0.323 1.00 0.00 O ATOM 202 CB CYS A 15 -1.837 -11.590 0.294 1.00 0.00 C ATOM 203 SG CYS A 15 -0.423 -11.519 -0.850 1.00 0.00 S ATOM 0 H CYS A 15 -4.247 -10.562 1.441 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.681 -10.113 -0.995 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.550 -11.167 1.257 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.112 -12.630 0.472 1.00 0.00 H new ATOM 208 N PRO A 16 -3.997 -11.765 -2.316 1.00 0.00 N ATOM 209 CA PRO A 16 -4.834 -12.660 -3.118 1.00 0.00 C ATOM 210 C PRO A 16 -4.409 -14.106 -2.930 1.00 0.00 C ATOM 211 O PRO A 16 -5.226 -15.024 -3.013 1.00 0.00 O ATOM 212 CB PRO A 16 -4.584 -12.203 -4.560 1.00 0.00 C ATOM 213 CG PRO A 16 -3.267 -11.512 -4.517 1.00 0.00 C ATOM 214 CD PRO A 16 -3.186 -10.869 -3.162 1.00 0.00 C ATOM 0 HA PRO A 16 -5.887 -12.616 -2.839 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.564 -13.050 -5.246 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.371 -11.533 -4.905 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.450 -12.218 -4.664 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.190 -10.767 -5.309 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.157 -10.803 -2.808 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.585 -9.855 -3.173 1.00 0.00 H new ATOM 222 N ASN A 17 -3.123 -14.298 -2.639 1.00 0.00 N ATOM 223 CA ASN A 17 -2.586 -15.626 -2.393 1.00 0.00 C ATOM 224 C ASN A 17 -2.780 -15.980 -0.929 1.00 0.00 C ATOM 225 O ASN A 17 -2.954 -17.145 -0.571 1.00 0.00 O ATOM 226 CB ASN A 17 -1.105 -15.693 -2.771 1.00 0.00 C ATOM 227 CG ASN A 17 -0.797 -16.849 -3.702 1.00 0.00 C ATOM 228 OD1 ASN A 17 -1.512 -17.084 -4.676 1.00 0.00 O ATOM 229 ND2 ASN A 17 0.271 -17.579 -3.406 1.00 0.00 N ATOM 0 H ASN A 17 -2.437 -13.547 -2.569 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.119 -16.347 -3.013 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.812 -14.758 -3.248 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.506 -15.790 -1.866 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.527 -18.371 -3.996 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.836 -17.348 -2.589 1.00 0.00 H new ATOM 236 N HIS A 18 -2.805 -14.957 -0.092 1.00 0.00 N ATOM 237 CA HIS A 18 -3.037 -15.157 1.321 1.00 0.00 C ATOM 238 C HIS A 18 -4.032 -14.151 1.855 1.00 0.00 C ATOM 239 O HIS A 18 -3.657 -13.115 2.402 1.00 0.00 O ATOM 240 CB HIS A 18 -1.768 -15.099 2.164 1.00 0.00 C ATOM 241 CG HIS A 18 -0.607 -14.488 1.513 1.00 0.00 C ATOM 242 ND1 HIS A 18 0.283 -13.633 2.041 1.00 0.00 N flip ATOM 243 CD2 HIS A 18 -0.333 -14.647 0.200 1.00 0.00 C flip ATOM 244 CE1 HIS A 18 1.119 -13.260 1.035 1.00 0.00 C flip ATOM 245 NE2 HIS A 18 0.701 -13.894 -0.058 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.668 -13.985 -0.368 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.439 -16.167 1.407 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.984 -14.545 3.077 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.504 -16.114 2.462 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.865 -15.274 -0.499 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.957 -12.583 1.109 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.133 -13.803 -0.978 1.00 0.00 H new ATOM 253 N PRO A 19 -5.330 -14.486 1.761 1.00 0.00 N ATOM 254 CA PRO A 19 -6.410 -13.654 2.299 1.00 0.00 C ATOM 255 C PRO A 19 -6.417 -13.762 3.816 1.00 0.00 C ATOM 256 O PRO A 19 -7.464 -13.858 4.453 1.00 0.00 O ATOM 257 CB PRO A 19 -7.660 -14.306 1.720 1.00 0.00 C ATOM 258 CG PRO A 19 -7.281 -15.741 1.620 1.00 0.00 C ATOM 259 CD PRO A 19 -5.847 -15.738 1.181 1.00 0.00 C ATOM 0 HA PRO A 19 -6.323 -12.596 2.051 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -8.525 -14.162 2.367 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -7.917 -13.889 0.746 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -7.399 -16.247 2.578 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -7.912 -16.266 0.903 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.308 -16.609 1.554 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.757 -15.748 0.095 1.00 0.00 H new ATOM 267 N ASP A 20 -5.216 -13.757 4.367 1.00 0.00 N ATOM 268 CA ASP A 20 -5.006 -13.867 5.794 1.00 0.00 C ATOM 269 C ASP A 20 -3.720 -13.148 6.200 1.00 0.00 C ATOM 270 O ASP A 20 -3.590 -12.675 7.328 1.00 0.00 O ATOM 271 CB ASP A 20 -4.939 -15.338 6.212 1.00 0.00 C ATOM 272 CG ASP A 20 -6.314 -15.966 6.332 1.00 0.00 C ATOM 273 OD1 ASP A 20 -6.844 -16.435 5.303 1.00 0.00 O ATOM 274 OD2 ASP A 20 -6.861 -15.986 7.454 1.00 0.00 O ATOM 0 H ASP A 20 -4.353 -13.676 3.829 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.847 -13.396 6.303 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.351 -15.894 5.482 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.421 -15.419 7.167 1.00 0.00 H new ATOM 279 N ALA A 21 -2.785 -13.025 5.255 1.00 0.00 N ATOM 280 CA ALA A 21 -1.539 -12.322 5.502 1.00 0.00 C ATOM 281 C ALA A 21 -1.534 -11.036 4.708 1.00 0.00 C ATOM 282 O ALA A 21 -1.234 -11.019 3.513 1.00 0.00 O ATOM 283 CB ALA A 21 -0.335 -13.191 5.153 1.00 0.00 C ATOM 0 H ALA A 21 -2.874 -13.406 4.313 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.464 -12.089 6.564 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.583 -12.637 5.349 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.350 -14.095 5.762 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.376 -13.463 4.098 1.00 0.00 H new ATOM 289 N ILE A 22 -1.896 -9.962 5.381 1.00 0.00 N ATOM 290 CA ILE A 22 -1.951 -8.660 4.755 1.00 0.00 C ATOM 291 C ILE A 22 -0.554 -8.234 4.333 1.00 0.00 C ATOM 292 O ILE A 22 0.370 -8.275 5.144 1.00 0.00 O ATOM 293 CB ILE A 22 -2.514 -7.572 5.710 1.00 0.00 C ATOM 294 CG1 ILE A 22 -3.242 -8.169 6.930 1.00 0.00 C ATOM 295 CG2 ILE A 22 -3.432 -6.624 4.956 1.00 0.00 C ATOM 296 CD1 ILE A 22 -4.428 -9.044 6.587 1.00 0.00 C ATOM 0 H ILE A 22 -2.157 -9.968 6.367 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.615 -8.749 3.895 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.658 -7.016 6.093 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -2.530 -8.755 7.511 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.581 -7.354 7.570 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.817 -5.869 5.641 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.875 -6.138 4.156 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.264 -7.185 4.530 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.879 -9.421 7.505 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.164 -8.460 6.034 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.096 -9.883 5.975 1.00 0.00 H new ATOM 308 N LEU A 23 -0.382 -7.803 3.088 1.00 0.00 N ATOM 309 CA LEU A 23 0.928 -7.352 2.625 1.00 0.00 C ATOM 310 C LEU A 23 1.520 -6.340 3.589 1.00 0.00 C ATOM 311 O LEU A 23 0.806 -5.502 4.123 1.00 0.00 O ATOM 312 CB LEU A 23 0.799 -6.707 1.254 1.00 0.00 C ATOM 313 CG LEU A 23 0.958 -7.664 0.091 1.00 0.00 C ATOM 314 CD1 LEU A 23 -0.394 -8.166 -0.360 1.00 0.00 C ATOM 315 CD2 LEU A 23 1.706 -6.996 -1.043 1.00 0.00 C ATOM 0 H LEU A 23 -1.122 -7.756 2.388 1.00 0.00 H new ATOM 0 HA LEU A 23 1.585 -8.220 2.569 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.177 -6.228 1.183 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.548 -5.920 1.165 1.00 0.00 H new ATOM 0 HG LEU A 23 1.545 -8.524 0.415 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.266 -8.853 -1.197 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.883 -8.685 0.464 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.009 -7.323 -0.674 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.812 -7.697 -1.871 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.152 -6.119 -1.378 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.694 -6.690 -0.697 1.00 0.00 H new ATOM 327 N VAL A 24 2.820 -6.379 3.799 1.00 0.00 N ATOM 328 CA VAL A 24 3.439 -5.428 4.679 1.00 0.00 C ATOM 329 C VAL A 24 3.965 -4.247 3.922 1.00 0.00 C ATOM 330 O VAL A 24 4.792 -4.376 3.022 1.00 0.00 O ATOM 331 CB VAL A 24 4.571 -6.037 5.462 1.00 0.00 C ATOM 332 CG1 VAL A 24 5.150 -4.992 6.404 1.00 0.00 C ATOM 333 CG2 VAL A 24 4.051 -7.259 6.204 1.00 0.00 C ATOM 0 H VAL A 24 3.457 -7.054 3.375 1.00 0.00 H new ATOM 0 HA VAL A 24 2.661 -5.106 5.371 1.00 0.00 H new ATOM 0 HB VAL A 24 5.375 -6.362 4.801 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.970 -5.430 6.973 1.00 0.00 H new ATOM 0 HG12 VAL A 24 5.521 -4.146 5.825 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.374 -4.651 7.090 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.862 -7.710 6.776 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.252 -6.960 6.882 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.666 -7.984 5.487 1.00 0.00 H new ATOM 343 N GLU A 25 3.435 -3.110 4.292 1.00 0.00 N ATOM 344 CA GLU A 25 3.747 -1.848 3.696 1.00 0.00 C ATOM 345 C GLU A 25 4.978 -1.821 2.797 1.00 0.00 C ATOM 346 O GLU A 25 5.013 -2.439 1.754 1.00 0.00 O ATOM 347 CB GLU A 25 3.823 -0.764 4.775 1.00 0.00 C ATOM 348 CG GLU A 25 2.460 -0.348 5.303 1.00 0.00 C ATOM 349 CD GLU A 25 2.147 1.110 5.028 1.00 0.00 C ATOM 350 OE1 GLU A 25 2.546 1.966 5.843 1.00 0.00 O ATOM 351 OE2 GLU A 25 1.503 1.395 3.995 1.00 0.00 O ATOM 0 H GLU A 25 2.750 -3.041 5.045 1.00 0.00 H new ATOM 0 HA GLU A 25 2.924 -1.646 3.011 1.00 0.00 H new ATOM 0 HB2 GLU A 25 4.431 -1.127 5.604 1.00 0.00 H new ATOM 0 HB3 GLU A 25 4.330 0.111 4.367 1.00 0.00 H new ATOM 0 HG2 GLU A 25 1.692 -0.973 4.847 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.421 -0.528 6.377 1.00 0.00 H new ATOM 358 N ASP A 26 5.985 -1.135 3.234 1.00 0.00 N ATOM 359 CA ASP A 26 7.208 -0.994 2.490 1.00 0.00 C ATOM 360 C ASP A 26 7.877 -2.313 2.146 1.00 0.00 C ATOM 361 O ASP A 26 8.566 -2.909 2.974 1.00 0.00 O ATOM 362 CB ASP A 26 8.176 -0.091 3.245 1.00 0.00 C ATOM 363 CG ASP A 26 7.933 1.379 2.966 1.00 0.00 C ATOM 364 OD1 ASP A 26 6.831 1.870 3.289 1.00 0.00 O ATOM 365 OD2 ASP A 26 8.845 2.038 2.425 1.00 0.00 O ATOM 0 H ASP A 26 5.987 -0.648 4.130 1.00 0.00 H new ATOM 0 HA ASP A 26 6.935 -0.541 1.537 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.081 -0.275 4.315 1.00 0.00 H new ATOM 0 HB3 ASP A 26 9.199 -0.346 2.967 1.00 0.00 H new ATOM 370 N TYR A 27 7.716 -2.734 0.893 1.00 0.00 N ATOM 371 CA TYR A 27 8.356 -3.950 0.419 1.00 0.00 C ATOM 372 C TYR A 27 9.858 -3.727 0.391 1.00 0.00 C ATOM 373 O TYR A 27 10.388 -3.079 -0.512 1.00 0.00 O ATOM 374 CB TYR A 27 7.822 -4.350 -0.972 1.00 0.00 C ATOM 375 CG TYR A 27 8.741 -4.039 -2.138 1.00 0.00 C ATOM 376 CD1 TYR A 27 9.798 -4.883 -2.462 1.00 0.00 C ATOM 377 CD2 TYR A 27 8.549 -2.904 -2.915 1.00 0.00 C ATOM 378 CE1 TYR A 27 10.636 -4.603 -3.527 1.00 0.00 C ATOM 379 CE2 TYR A 27 9.382 -2.618 -3.980 1.00 0.00 C ATOM 380 CZ TYR A 27 10.423 -3.470 -4.281 1.00 0.00 C ATOM 381 OH TYR A 27 11.253 -3.187 -5.342 1.00 0.00 O ATOM 0 H TYR A 27 7.151 -2.251 0.195 1.00 0.00 H new ATOM 0 HA TYR A 27 8.126 -4.774 1.095 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.617 -5.420 -0.969 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.871 -3.844 -1.136 1.00 0.00 H new ATOM 0 HD1 TYR A 27 9.968 -5.772 -1.872 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.735 -2.233 -2.683 1.00 0.00 H new ATOM 0 HE1 TYR A 27 11.452 -5.269 -3.766 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.218 -1.731 -4.574 1.00 0.00 H new ATOM 0 HH TYR A 27 10.965 -2.353 -5.769 1.00 0.00 H new ATOM 391 N ARG A 28 10.546 -4.233 1.407 1.00 0.00 N ATOM 392 CA ARG A 28 11.985 -4.049 1.494 1.00 0.00 C ATOM 393 C ARG A 28 12.313 -2.567 1.342 1.00 0.00 C ATOM 394 O ARG A 28 13.254 -2.193 0.642 1.00 0.00 O ATOM 395 CB ARG A 28 12.680 -4.865 0.405 1.00 0.00 C ATOM 396 CG ARG A 28 12.857 -6.332 0.767 1.00 0.00 C ATOM 397 CD ARG A 28 12.247 -7.246 -0.283 1.00 0.00 C ATOM 398 NE ARG A 28 13.118 -7.398 -1.445 1.00 0.00 N ATOM 399 CZ ARG A 28 14.246 -8.105 -1.438 1.00 0.00 C ATOM 400 NH1 ARG A 28 14.641 -8.730 -0.335 1.00 0.00 N ATOM 401 NH2 ARG A 28 14.982 -8.186 -2.538 1.00 0.00 N ATOM 0 H ARG A 28 10.135 -4.767 2.173 1.00 0.00 H new ATOM 0 HA ARG A 28 12.341 -4.395 2.464 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.102 -4.793 -0.516 1.00 0.00 H new ATOM 0 HB3 ARG A 28 13.658 -4.428 0.203 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.919 -6.556 0.872 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.393 -6.527 1.734 1.00 0.00 H new ATOM 0 HD2 ARG A 28 12.053 -8.225 0.156 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.285 -6.843 -0.600 1.00 0.00 H new ATOM 0 HE ARG A 28 12.846 -6.936 -2.313 1.00 0.00 H new ATOM 0 HH11 ARG A 28 14.079 -8.670 0.514 1.00 0.00 H new ATOM 0 HH12 ARG A 28 15.506 -9.270 -0.337 1.00 0.00 H new ATOM 0 HH21 ARG A 28 14.684 -7.707 -3.388 1.00 0.00 H new ATOM 0 HH22 ARG A 28 15.847 -8.727 -2.534 1.00 0.00 H new ATOM 415 N ALA A 29 11.495 -1.733 1.988 1.00 0.00 N ATOM 416 CA ALA A 29 11.640 -0.279 1.927 1.00 0.00 C ATOM 417 C ALA A 29 10.950 0.259 0.679 1.00 0.00 C ATOM 418 O ALA A 29 11.539 1.015 -0.093 1.00 0.00 O ATOM 419 CB ALA A 29 13.107 0.131 1.951 1.00 0.00 C ATOM 0 H ALA A 29 10.716 -2.047 2.566 1.00 0.00 H new ATOM 0 HA ALA A 29 11.164 0.152 2.808 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.182 1.217 1.904 1.00 0.00 H new ATOM 0 HB2 ALA A 29 13.569 -0.226 2.871 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.621 -0.305 1.094 1.00 0.00 H new ATOM 425 N GLY A 30 9.698 -0.155 0.480 1.00 0.00 N ATOM 426 CA GLY A 30 8.955 0.276 -0.686 1.00 0.00 C ATOM 427 C GLY A 30 7.494 0.607 -0.410 1.00 0.00 C ATOM 428 O GLY A 30 7.178 1.518 0.355 1.00 0.00 O ATOM 0 H GLY A 30 9.190 -0.780 1.106 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.441 1.156 -1.108 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.001 -0.508 -1.442 1.00 0.00 H new ATOM 432 N ASP A 31 6.614 -0.128 -1.081 1.00 0.00 N ATOM 433 CA ASP A 31 5.165 0.076 -0.974 1.00 0.00 C ATOM 434 C ASP A 31 4.469 -0.980 -0.130 1.00 0.00 C ATOM 435 O ASP A 31 4.025 -0.678 0.974 1.00 0.00 O ATOM 436 CB ASP A 31 4.544 0.158 -2.371 1.00 0.00 C ATOM 437 CG ASP A 31 5.201 -0.770 -3.376 1.00 0.00 C ATOM 438 OD1 ASP A 31 6.430 -0.664 -3.568 1.00 0.00 O ATOM 439 OD2 ASP A 31 4.484 -1.596 -3.976 1.00 0.00 O ATOM 0 H ASP A 31 6.879 -0.882 -1.715 1.00 0.00 H new ATOM 0 HA ASP A 31 5.014 1.021 -0.453 1.00 0.00 H new ATOM 0 HB2 ASP A 31 3.483 -0.083 -2.304 1.00 0.00 H new ATOM 0 HB3 ASP A 31 4.616 1.184 -2.733 1.00 0.00 H new ATOM 444 N MET A 32 4.310 -2.191 -0.668 1.00 0.00 N ATOM 445 CA MET A 32 3.608 -3.259 0.054 1.00 0.00 C ATOM 446 C MET A 32 4.006 -4.657 -0.430 1.00 0.00 C ATOM 447 O MET A 32 3.661 -5.073 -1.520 1.00 0.00 O ATOM 448 CB MET A 32 2.105 -3.095 -0.114 1.00 0.00 C ATOM 449 CG MET A 32 1.527 -1.888 0.609 1.00 0.00 C ATOM 450 SD MET A 32 -0.256 -1.739 0.389 1.00 0.00 S ATOM 451 CE MET A 32 -0.489 0.014 0.670 1.00 0.00 C ATOM 0 H MET A 32 4.653 -2.457 -1.591 1.00 0.00 H new ATOM 0 HA MET A 32 3.893 -3.171 1.102 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.876 -3.013 -1.176 1.00 0.00 H new ATOM 0 HB3 MET A 32 1.609 -3.995 0.250 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.753 -1.963 1.673 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.012 -0.983 0.243 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.546 0.262 0.568 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.152 0.269 1.675 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.088 0.580 -0.061 1.00 0.00 H new ATOM 461 N ILE A 33 4.725 -5.369 0.407 1.00 0.00 N ATOM 462 CA ILE A 33 5.180 -6.724 0.115 1.00 0.00 C ATOM 463 C ILE A 33 4.245 -7.719 0.769 1.00 0.00 C ATOM 464 O ILE A 33 3.690 -7.434 1.811 1.00 0.00 O ATOM 465 CB ILE A 33 6.602 -6.886 0.686 1.00 0.00 C ATOM 466 CG1 ILE A 33 7.500 -7.738 -0.219 1.00 0.00 C ATOM 467 CG2 ILE A 33 6.548 -7.431 2.099 1.00 0.00 C ATOM 468 CD1 ILE A 33 7.577 -9.197 0.173 1.00 0.00 C ATOM 0 H ILE A 33 5.018 -5.027 1.322 1.00 0.00 H new ATOM 0 HA ILE A 33 5.187 -6.902 -0.960 1.00 0.00 H new ATOM 0 HB ILE A 33 7.057 -5.896 0.721 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.134 -7.668 -1.243 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.506 -7.319 -0.211 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.561 -7.539 2.486 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.988 -6.743 2.733 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.055 -8.403 2.095 1.00 0.00 H new ATOM 0 HD11 ILE A 33 8.232 -9.726 -0.519 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.974 -9.281 1.185 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.580 -9.637 0.136 1.00 0.00 H new ATOM 480 N CYS A 34 4.093 -8.889 0.195 1.00 0.00 N ATOM 481 CA CYS A 34 3.253 -9.890 0.797 1.00 0.00 C ATOM 482 C CYS A 34 4.146 -10.921 1.452 1.00 0.00 C ATOM 483 O CYS A 34 4.793 -11.690 0.761 1.00 0.00 O ATOM 484 CB CYS A 34 2.408 -10.482 -0.283 1.00 0.00 C ATOM 485 SG CYS A 34 0.908 -11.288 0.287 1.00 0.00 S ATOM 0 H CYS A 34 4.537 -9.167 -0.680 1.00 0.00 H new ATOM 0 HA CYS A 34 2.596 -9.477 1.563 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.135 -9.693 -0.984 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.005 -11.207 -0.835 1.00 0.00 H new ATOM 490 N PRO A 35 4.212 -10.939 2.794 1.00 0.00 N ATOM 491 CA PRO A 35 5.093 -11.851 3.528 1.00 0.00 C ATOM 492 C PRO A 35 4.955 -13.309 3.142 1.00 0.00 C ATOM 493 O PRO A 35 5.827 -14.110 3.464 1.00 0.00 O ATOM 494 CB PRO A 35 4.705 -11.650 5.001 1.00 0.00 C ATOM 495 CG PRO A 35 3.448 -10.848 4.989 1.00 0.00 C ATOM 496 CD PRO A 35 3.454 -10.068 3.708 1.00 0.00 C ATOM 0 HA PRO A 35 6.135 -11.620 3.304 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.552 -12.608 5.498 1.00 0.00 H new ATOM 0 HB3 PRO A 35 5.494 -11.131 5.545 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.573 -11.496 5.045 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.405 -10.181 5.850 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.444 -9.882 3.344 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.933 -9.096 3.829 1.00 0.00 H new ATOM 504 N GLU A 36 3.912 -13.662 2.423 1.00 0.00 N ATOM 505 CA GLU A 36 3.747 -15.049 2.017 1.00 0.00 C ATOM 506 C GLU A 36 4.186 -15.276 0.592 1.00 0.00 C ATOM 507 O GLU A 36 5.056 -16.097 0.351 1.00 0.00 O ATOM 508 CB GLU A 36 2.325 -15.517 2.209 1.00 0.00 C ATOM 509 CG GLU A 36 1.962 -15.817 3.655 1.00 0.00 C ATOM 510 CD GLU A 36 2.932 -16.773 4.317 1.00 0.00 C ATOM 511 OE1 GLU A 36 3.334 -17.759 3.664 1.00 0.00 O ATOM 512 OE2 GLU A 36 3.289 -16.538 5.490 1.00 0.00 O ATOM 0 H GLU A 36 3.177 -13.027 2.111 1.00 0.00 H new ATOM 0 HA GLU A 36 4.393 -15.642 2.664 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.647 -14.754 1.826 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.165 -16.414 1.611 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.936 -14.885 4.219 1.00 0.00 H new ATOM 0 HG3 GLU A 36 0.958 -16.241 3.693 1.00 0.00 H new ATOM 519 N CYS A 37 3.712 -14.483 -0.355 1.00 0.00 N ATOM 520 CA CYS A 37 4.224 -14.645 -1.699 1.00 0.00 C ATOM 521 C CYS A 37 5.306 -13.620 -1.863 1.00 0.00 C ATOM 522 O CYS A 37 6.271 -13.828 -2.567 1.00 0.00 O ATOM 523 CB CYS A 37 3.169 -14.579 -2.817 1.00 0.00 C ATOM 524 SG CYS A 37 1.970 -13.233 -2.718 1.00 0.00 S ATOM 0 H CYS A 37 3.008 -13.756 -0.227 1.00 0.00 H new ATOM 0 HA CYS A 37 4.608 -15.659 -1.811 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.689 -14.503 -3.772 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.623 -15.522 -2.826 1.00 0.00 H new ATOM 0 HG CYS A 37 1.150 -13.307 -3.724 1.00 0.00 H new ATOM 529 N GLY A 38 5.125 -12.522 -1.151 1.00 0.00 N ATOM 530 CA GLY A 38 6.079 -11.443 -1.133 1.00 0.00 C ATOM 531 C GLY A 38 5.957 -10.510 -2.317 1.00 0.00 C ATOM 532 O GLY A 38 6.930 -9.887 -2.741 1.00 0.00 O ATOM 0 H GLY A 38 4.304 -12.359 -0.567 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.951 -10.870 -0.215 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.086 -11.859 -1.111 1.00 0.00 H new ATOM 536 N LEU A 39 4.746 -10.440 -2.846 1.00 0.00 N ATOM 537 CA LEU A 39 4.468 -9.591 -3.995 1.00 0.00 C ATOM 538 C LEU A 39 4.853 -8.150 -3.683 1.00 0.00 C ATOM 539 O LEU A 39 5.707 -7.915 -2.821 1.00 0.00 O ATOM 540 CB LEU A 39 3.013 -9.698 -4.448 1.00 0.00 C ATOM 541 CG LEU A 39 1.987 -9.070 -3.514 1.00 0.00 C ATOM 542 CD1 LEU A 39 1.283 -7.890 -4.181 1.00 0.00 C ATOM 543 CD2 LEU A 39 0.990 -10.122 -3.096 1.00 0.00 C ATOM 0 H LEU A 39 3.940 -10.960 -2.499 1.00 0.00 H new ATOM 0 HA LEU A 39 5.076 -9.940 -4.829 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.921 -9.230 -5.428 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.767 -10.752 -4.574 1.00 0.00 H new ATOM 0 HG LEU A 39 2.499 -8.685 -2.632 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.556 -7.462 -3.490 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.019 -7.132 -4.449 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.771 -8.233 -5.080 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.252 -9.679 -2.427 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.488 -10.518 -3.978 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.509 -10.930 -2.580 1.00 0.00 H new ATOM 555 N VAL A 40 4.176 -7.196 -4.319 1.00 0.00 N ATOM 556 CA VAL A 40 4.423 -5.778 -4.089 1.00 0.00 C ATOM 557 C VAL A 40 3.219 -4.953 -4.554 1.00 0.00 C ATOM 558 O VAL A 40 2.682 -5.188 -5.635 1.00 0.00 O ATOM 559 CB VAL A 40 5.690 -5.303 -4.844 1.00 0.00 C ATOM 560 CG1 VAL A 40 5.789 -3.783 -4.851 1.00 0.00 C ATOM 561 CG2 VAL A 40 6.948 -5.908 -4.235 1.00 0.00 C ATOM 0 H VAL A 40 3.445 -7.385 -5.005 1.00 0.00 H new ATOM 0 HA VAL A 40 4.578 -5.634 -3.020 1.00 0.00 H new ATOM 0 HB VAL A 40 5.604 -5.647 -5.875 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.688 -3.479 -5.388 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.912 -3.364 -5.345 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.838 -3.417 -3.826 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.822 -5.558 -4.784 1.00 0.00 H new ATOM 0 HG22 VAL A 40 7.029 -5.604 -3.191 1.00 0.00 H new ATOM 0 HG23 VAL A 40 6.894 -6.995 -4.293 1.00 0.00 H new ATOM 571 N VAL A 41 2.803 -3.979 -3.744 1.00 0.00 N ATOM 572 CA VAL A 41 1.671 -3.123 -4.100 1.00 0.00 C ATOM 573 C VAL A 41 1.837 -1.723 -3.522 1.00 0.00 C ATOM 574 O VAL A 41 2.506 -1.535 -2.516 1.00 0.00 O ATOM 575 CB VAL A 41 0.308 -3.689 -3.635 1.00 0.00 C ATOM 576 CG1 VAL A 41 -0.764 -3.411 -4.672 1.00 0.00 C ATOM 577 CG2 VAL A 41 0.385 -5.170 -3.361 1.00 0.00 C ATOM 0 H VAL A 41 3.230 -3.764 -2.843 1.00 0.00 H new ATOM 0 HA VAL A 41 1.669 -3.085 -5.189 1.00 0.00 H new ATOM 0 HB VAL A 41 0.046 -3.186 -2.704 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.716 -3.816 -4.329 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.859 -2.335 -4.818 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.488 -3.882 -5.615 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.591 -5.531 -3.037 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.682 -5.693 -4.270 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.120 -5.357 -2.578 1.00 0.00 H new ATOM 587 N GLY A 42 1.202 -0.754 -4.166 1.00 0.00 N ATOM 588 CA GLY A 42 1.279 0.616 -3.715 1.00 0.00 C ATOM 589 C GLY A 42 2.089 1.469 -4.652 1.00 0.00 C ATOM 590 O GLY A 42 2.950 0.972 -5.376 1.00 0.00 O ATOM 0 H GLY A 42 0.631 -0.897 -4.999 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.273 1.027 -3.628 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.723 0.647 -2.720 1.00 0.00 H new ATOM 594 N ASP A 43 1.810 2.754 -4.632 1.00 0.00 N ATOM 595 CA ASP A 43 2.509 3.698 -5.482 1.00 0.00 C ATOM 596 C ASP A 43 2.007 5.107 -5.223 1.00 0.00 C ATOM 597 O ASP A 43 1.079 5.575 -5.883 1.00 0.00 O ATOM 598 CB ASP A 43 2.314 3.339 -6.957 1.00 0.00 C ATOM 599 CG ASP A 43 3.434 3.865 -7.834 1.00 0.00 C ATOM 600 OD1 ASP A 43 4.588 3.916 -7.357 1.00 0.00 O ATOM 601 OD2 ASP A 43 3.158 4.226 -8.997 1.00 0.00 O ATOM 0 H ASP A 43 1.099 3.173 -4.032 1.00 0.00 H new ATOM 0 HA ASP A 43 3.573 3.650 -5.248 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.255 2.255 -7.059 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.364 3.745 -7.304 1.00 0.00 H new ATOM 606 N ARG A 44 2.620 5.787 -4.260 1.00 0.00 N ATOM 607 CA ARG A 44 2.226 7.149 -3.923 1.00 0.00 C ATOM 608 C ARG A 44 2.914 8.157 -4.837 1.00 0.00 C ATOM 609 O ARG A 44 4.081 8.494 -4.639 1.00 0.00 O ATOM 610 CB ARG A 44 2.558 7.454 -2.463 1.00 0.00 C ATOM 611 CG ARG A 44 1.495 6.980 -1.485 1.00 0.00 C ATOM 612 CD ARG A 44 0.381 8.004 -1.327 1.00 0.00 C ATOM 613 NE ARG A 44 -0.935 7.429 -1.602 1.00 0.00 N ATOM 614 CZ ARG A 44 -1.573 7.538 -2.767 1.00 0.00 C ATOM 615 NH1 ARG A 44 -1.028 8.207 -3.777 1.00 0.00 N ATOM 616 NH2 ARG A 44 -2.764 6.978 -2.923 1.00 0.00 N ATOM 0 H ARG A 44 3.389 5.418 -3.701 1.00 0.00 H new ATOM 0 HA ARG A 44 1.149 7.234 -4.066 1.00 0.00 H new ATOM 0 HB2 ARG A 44 3.508 6.984 -2.209 1.00 0.00 H new ATOM 0 HB3 ARG A 44 2.693 8.529 -2.347 1.00 0.00 H new ATOM 0 HG2 ARG A 44 1.075 6.036 -1.833 1.00 0.00 H new ATOM 0 HG3 ARG A 44 1.953 6.787 -0.515 1.00 0.00 H new ATOM 0 HD2 ARG A 44 0.397 8.404 -0.313 1.00 0.00 H new ATOM 0 HD3 ARG A 44 0.559 8.841 -2.002 1.00 0.00 H new ATOM 0 HE ARG A 44 -1.395 6.911 -0.853 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -0.113 8.643 -3.665 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -1.525 8.284 -4.665 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -3.191 6.465 -2.152 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -3.254 7.061 -3.814 1.00 0.00 H new ATOM 630 N VAL A 45 2.184 8.635 -5.840 1.00 0.00 N ATOM 631 CA VAL A 45 2.723 9.604 -6.786 1.00 0.00 C ATOM 632 C VAL A 45 2.342 11.027 -6.390 1.00 0.00 C ATOM 633 O VAL A 45 1.975 11.842 -7.238 1.00 0.00 O ATOM 634 CB VAL A 45 2.223 9.327 -8.217 1.00 0.00 C ATOM 635 CG1 VAL A 45 2.742 7.986 -8.714 1.00 0.00 C ATOM 636 CG2 VAL A 45 0.702 9.374 -8.273 1.00 0.00 C ATOM 0 H VAL A 45 1.216 8.366 -6.018 1.00 0.00 H new ATOM 0 HA VAL A 45 3.808 9.503 -6.763 1.00 0.00 H new ATOM 0 HB VAL A 45 2.610 10.106 -8.874 1.00 0.00 H new ATOM 0 HG11 VAL A 45 2.379 7.808 -9.726 1.00 0.00 H new ATOM 0 HG12 VAL A 45 3.832 7.996 -8.716 1.00 0.00 H new ATOM 0 HG13 VAL A 45 2.388 7.192 -8.056 1.00 0.00 H new ATOM 0 HG21 VAL A 45 0.369 9.176 -9.292 1.00 0.00 H new ATOM 0 HG22 VAL A 45 0.290 8.619 -7.603 1.00 0.00 H new ATOM 0 HG23 VAL A 45 0.357 10.361 -7.964 1.00 0.00 H new ATOM 646 N ILE A 46 2.431 11.320 -5.096 1.00 0.00 N ATOM 647 CA ILE A 46 2.094 12.645 -4.586 1.00 0.00 C ATOM 648 C ILE A 46 2.824 13.742 -5.366 1.00 0.00 C ATOM 649 O ILE A 46 2.191 14.595 -5.985 1.00 0.00 O ATOM 650 CB ILE A 46 2.405 12.769 -3.073 1.00 0.00 C ATOM 651 CG1 ILE A 46 2.255 14.219 -2.602 1.00 0.00 C ATOM 652 CG2 ILE A 46 3.801 12.248 -2.755 1.00 0.00 C ATOM 653 CD1 ILE A 46 1.503 14.356 -1.296 1.00 0.00 C ATOM 0 H ILE A 46 2.734 10.658 -4.382 1.00 0.00 H new ATOM 0 HA ILE A 46 1.021 12.777 -4.725 1.00 0.00 H new ATOM 0 HB ILE A 46 1.683 12.155 -2.535 1.00 0.00 H new ATOM 0 HG12 ILE A 46 3.245 14.660 -2.490 1.00 0.00 H new ATOM 0 HG13 ILE A 46 1.737 14.791 -3.372 1.00 0.00 H new ATOM 0 HG21 ILE A 46 3.992 12.347 -1.686 1.00 0.00 H new ATOM 0 HG22 ILE A 46 3.871 11.198 -3.040 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.540 12.825 -3.311 1.00 0.00 H new ATOM 0 HD11 ILE A 46 1.435 15.409 -1.024 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.500 13.945 -1.409 1.00 0.00 H new ATOM 0 HD13 ILE A 46 2.032 13.812 -0.513 1.00 0.00 H new ATOM 665 N ASP A 47 4.155 13.706 -5.342 1.00 0.00 N ATOM 666 CA ASP A 47 4.970 14.691 -6.054 1.00 0.00 C ATOM 667 C ASP A 47 4.429 16.110 -5.882 1.00 0.00 C ATOM 668 O ASP A 47 4.597 16.956 -6.761 1.00 0.00 O ATOM 669 CB ASP A 47 5.036 14.341 -7.542 1.00 0.00 C ATOM 670 CG ASP A 47 6.026 13.229 -7.827 1.00 0.00 C ATOM 671 OD1 ASP A 47 6.170 12.328 -6.973 1.00 0.00 O ATOM 672 OD2 ASP A 47 6.656 13.258 -8.904 1.00 0.00 O ATOM 0 H ASP A 47 4.694 13.003 -4.836 1.00 0.00 H new ATOM 0 HA ASP A 47 5.971 14.660 -5.623 1.00 0.00 H new ATOM 0 HB2 ASP A 47 4.046 14.041 -7.887 1.00 0.00 H new ATOM 0 HB3 ASP A 47 5.316 15.228 -8.110 1.00 0.00 H new ATOM 677 N VAL A 48 3.782 16.368 -4.749 1.00 0.00 N ATOM 678 CA VAL A 48 3.225 17.688 -4.475 1.00 0.00 C ATOM 679 C VAL A 48 3.416 18.073 -3.006 1.00 0.00 C ATOM 680 O VAL A 48 4.388 18.745 -2.659 1.00 0.00 O ATOM 681 CB VAL A 48 1.726 17.757 -4.846 1.00 0.00 C ATOM 682 CG1 VAL A 48 1.137 19.115 -4.482 1.00 0.00 C ATOM 683 CG2 VAL A 48 1.532 17.464 -6.329 1.00 0.00 C ATOM 0 H VAL A 48 3.631 15.683 -4.009 1.00 0.00 H new ATOM 0 HA VAL A 48 3.767 18.400 -5.097 1.00 0.00 H new ATOM 0 HB VAL A 48 1.196 16.997 -4.272 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.081 19.138 -4.753 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.240 19.281 -3.410 1.00 0.00 H new ATOM 0 HG13 VAL A 48 1.668 19.899 -5.023 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.471 17.516 -6.575 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.078 18.200 -6.920 1.00 0.00 H new ATOM 0 HG23 VAL A 48 1.908 16.466 -6.555 1.00 0.00 H new ATOM 693 N GLY A 49 2.490 17.647 -2.148 1.00 0.00 N ATOM 694 CA GLY A 49 2.583 17.960 -0.731 1.00 0.00 C ATOM 695 C GLY A 49 2.904 19.420 -0.471 1.00 0.00 C ATOM 696 O GLY A 49 4.071 19.811 -0.443 1.00 0.00 O ATOM 0 H GLY A 49 1.676 17.090 -2.410 1.00 0.00 H new ATOM 0 HA2 GLY A 49 1.640 17.708 -0.245 1.00 0.00 H new ATOM 0 HA3 GLY A 49 3.353 17.337 -0.276 1.00 0.00 H new ATOM 700 N SER A 50 1.867 20.230 -0.281 1.00 0.00 N ATOM 701 CA SER A 50 2.049 21.654 -0.024 1.00 0.00 C ATOM 702 C SER A 50 0.798 22.262 0.602 1.00 0.00 C ATOM 703 O SER A 50 -0.206 22.476 -0.077 1.00 0.00 O ATOM 704 CB SER A 50 2.391 22.384 -1.324 1.00 0.00 C ATOM 705 OG SER A 50 2.398 23.788 -1.135 1.00 0.00 O ATOM 0 H SER A 50 0.894 19.925 -0.300 1.00 0.00 H new ATOM 0 HA SER A 50 2.873 21.769 0.680 1.00 0.00 H new ATOM 0 HB2 SER A 50 3.367 22.057 -1.682 1.00 0.00 H new ATOM 0 HB3 SER A 50 1.665 22.121 -2.094 1.00 0.00 H new ATOM 0 HG SER A 50 2.621 24.231 -1.980 1.00 0.00 H new ATOM 711 N GLU A 51 0.867 22.540 1.901 1.00 0.00 N ATOM 712 CA GLU A 51 -0.260 23.125 2.621 1.00 0.00 C ATOM 713 C GLU A 51 0.085 23.326 4.095 1.00 0.00 C ATOM 714 O GLU A 51 -0.547 22.747 4.978 1.00 0.00 O ATOM 715 CB GLU A 51 -1.502 22.237 2.478 1.00 0.00 C ATOM 716 CG GLU A 51 -2.707 22.967 1.905 1.00 0.00 C ATOM 717 CD GLU A 51 -3.385 23.861 2.925 1.00 0.00 C ATOM 718 OE1 GLU A 51 -3.311 23.550 4.132 1.00 0.00 O ATOM 719 OE2 GLU A 51 -3.991 24.874 2.515 1.00 0.00 O ATOM 0 H GLU A 51 1.692 22.370 2.477 1.00 0.00 H new ATOM 0 HA GLU A 51 -0.476 24.101 2.185 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -1.261 21.390 1.836 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -1.764 21.832 3.455 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -2.391 23.569 1.053 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -3.426 22.237 1.532 1.00 0.00 H new ATOM 726 N TRP A 52 1.096 24.150 4.351 1.00 0.00 N ATOM 727 CA TRP A 52 1.532 24.431 5.715 1.00 0.00 C ATOM 728 C TRP A 52 2.032 23.159 6.399 1.00 0.00 C ATOM 729 O TRP A 52 3.234 22.901 6.446 1.00 0.00 O ATOM 730 CB TRP A 52 0.392 25.054 6.525 1.00 0.00 C ATOM 731 CG TRP A 52 0.161 26.503 6.216 1.00 0.00 C ATOM 732 CD1 TRP A 52 0.995 27.341 5.532 1.00 0.00 C ATOM 733 CD2 TRP A 52 -0.983 27.285 6.581 1.00 0.00 C ATOM 734 NE1 TRP A 52 0.441 28.596 5.450 1.00 0.00 N ATOM 735 CE2 TRP A 52 -0.773 28.586 6.086 1.00 0.00 C ATOM 736 CE3 TRP A 52 -2.163 27.012 7.278 1.00 0.00 C ATOM 737 CZ2 TRP A 52 -1.700 29.610 6.266 1.00 0.00 C ATOM 738 CZ3 TRP A 52 -3.082 28.028 7.456 1.00 0.00 C ATOM 739 CH2 TRP A 52 -2.847 29.314 6.951 1.00 0.00 C ATOM 0 H TRP A 52 1.630 24.636 3.630 1.00 0.00 H new ATOM 0 HA TRP A 52 2.357 25.142 5.667 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -0.526 24.499 6.332 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.611 24.948 7.587 1.00 0.00 H new ATOM 0 HD1 TRP A 52 1.951 27.058 5.116 1.00 0.00 H new ATOM 0 HE1 TRP A 52 0.864 29.403 4.991 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.353 26.024 7.671 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -1.520 30.602 5.879 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -3.997 27.828 7.993 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -3.586 30.087 7.106 1.00 0.00 H new ATOM 750 N ARG A 53 1.101 22.366 6.926 1.00 0.00 N ATOM 751 CA ARG A 53 1.450 21.121 7.604 1.00 0.00 C ATOM 752 C ARG A 53 2.461 21.371 8.722 1.00 0.00 C ATOM 753 O ARG A 53 3.622 20.974 8.625 1.00 0.00 O ATOM 754 CB ARG A 53 2.012 20.111 6.599 1.00 0.00 C ATOM 755 CG ARG A 53 1.472 18.702 6.788 1.00 0.00 C ATOM 756 CD ARG A 53 2.044 18.049 8.035 1.00 0.00 C ATOM 757 NE ARG A 53 1.733 16.623 8.097 1.00 0.00 N ATOM 758 CZ ARG A 53 1.796 15.898 9.211 1.00 0.00 C ATOM 759 NH1 ARG A 53 2.158 16.460 10.358 1.00 0.00 N ATOM 760 NH2 ARG A 53 1.494 14.607 9.179 1.00 0.00 N ATOM 0 H ARG A 53 0.101 22.564 6.896 1.00 0.00 H new ATOM 0 HA ARG A 53 0.544 20.711 8.050 1.00 0.00 H new ATOM 0 HB2 ARG A 53 1.780 20.448 5.589 1.00 0.00 H new ATOM 0 HB3 ARG A 53 3.098 20.090 6.686 1.00 0.00 H new ATOM 0 HG2 ARG A 53 0.385 18.734 6.859 1.00 0.00 H new ATOM 0 HG3 ARG A 53 1.716 18.097 5.915 1.00 0.00 H new ATOM 0 HD2 ARG A 53 3.125 18.185 8.052 1.00 0.00 H new ATOM 0 HD3 ARG A 53 1.646 18.546 8.920 1.00 0.00 H new ATOM 0 HE ARG A 53 1.451 16.155 7.235 1.00 0.00 H new ATOM 0 HH11 ARG A 53 2.390 17.453 10.389 1.00 0.00 H new ATOM 0 HH12 ARG A 53 2.204 15.899 11.209 1.00 0.00 H new ATOM 0 HH21 ARG A 53 1.214 14.170 8.301 1.00 0.00 H new ATOM 0 HH22 ARG A 53 1.542 14.051 10.033 1.00 0.00 H new ATOM 774 N THR A 54 2.010 22.032 9.783 1.00 0.00 N ATOM 775 CA THR A 54 2.874 22.335 10.918 1.00 0.00 C ATOM 776 C THR A 54 2.046 22.682 12.153 1.00 0.00 C ATOM 777 O THR A 54 0.817 22.690 12.106 1.00 0.00 O ATOM 778 CB THR A 54 3.813 23.495 10.579 1.00 0.00 C ATOM 779 OG1 THR A 54 4.031 23.569 9.181 1.00 0.00 O ATOM 780 CG2 THR A 54 5.165 23.387 11.249 1.00 0.00 C ATOM 0 H THR A 54 1.052 22.368 9.881 1.00 0.00 H new ATOM 0 HA THR A 54 3.469 21.448 11.136 1.00 0.00 H new ATOM 0 HB THR A 54 3.313 24.390 10.950 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.632 24.317 8.983 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.781 24.241 10.966 1.00 0.00 H new ATOM 0 HG22 THR A 54 5.035 23.376 12.331 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.655 22.466 10.933 1.00 0.00 H new ATOM 788 N PHE A 55 2.731 22.970 13.255 1.00 0.00 N ATOM 789 CA PHE A 55 2.059 23.318 14.501 1.00 0.00 C ATOM 790 C PHE A 55 2.160 24.816 14.773 1.00 0.00 C ATOM 791 O PHE A 55 2.885 25.248 15.669 1.00 0.00 O ATOM 792 CB PHE A 55 2.658 22.531 15.669 1.00 0.00 C ATOM 793 CG PHE A 55 4.160 22.521 15.681 1.00 0.00 C ATOM 794 CD1 PHE A 55 4.867 21.580 14.948 1.00 0.00 C ATOM 795 CD2 PHE A 55 4.867 23.453 16.424 1.00 0.00 C ATOM 796 CE1 PHE A 55 6.249 21.569 14.957 1.00 0.00 C ATOM 797 CE2 PHE A 55 6.249 23.446 16.438 1.00 0.00 C ATOM 798 CZ PHE A 55 6.941 22.503 15.703 1.00 0.00 C ATOM 0 H PHE A 55 3.750 22.969 13.310 1.00 0.00 H new ATOM 0 HA PHE A 55 1.006 23.056 14.402 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.299 22.957 16.606 1.00 0.00 H new ATOM 0 HB3 PHE A 55 2.297 21.504 15.627 1.00 0.00 H new ATOM 0 HD1 PHE A 55 4.331 20.847 14.363 1.00 0.00 H new ATOM 0 HD2 PHE A 55 4.331 24.194 16.999 1.00 0.00 H new ATOM 0 HE1 PHE A 55 6.787 20.831 14.381 1.00 0.00 H new ATOM 0 HE2 PHE A 55 6.787 24.177 17.023 1.00 0.00 H new ATOM 0 HZ PHE A 55 8.021 22.496 15.712 1.00 0.00 H new ATOM 808 N SER A 56 1.428 25.604 13.991 1.00 0.00 N ATOM 809 CA SER A 56 1.436 27.055 14.146 1.00 0.00 C ATOM 810 C SER A 56 2.836 27.617 13.922 1.00 0.00 C ATOM 811 O SER A 56 3.826 26.889 13.988 1.00 0.00 O ATOM 812 CB SER A 56 0.935 27.443 15.539 1.00 0.00 C ATOM 813 OG SER A 56 -0.005 26.499 16.024 1.00 0.00 O ATOM 0 H SER A 56 0.822 25.263 13.244 1.00 0.00 H new ATOM 0 HA SER A 56 0.768 27.480 13.396 1.00 0.00 H new ATOM 0 HB2 SER A 56 1.778 27.508 16.227 1.00 0.00 H new ATOM 0 HB3 SER A 56 0.477 28.431 15.502 1.00 0.00 H new ATOM 0 HG SER A 56 -0.309 26.768 16.916 1.00 0.00 H new ATOM 819 N ASN A 57 2.910 28.917 13.657 1.00 0.00 N ATOM 820 CA ASN A 57 4.189 29.578 13.423 1.00 0.00 C ATOM 821 C ASN A 57 4.537 30.516 14.575 1.00 0.00 C ATOM 822 O ASN A 57 3.746 30.695 15.501 1.00 0.00 O ATOM 823 CB ASN A 57 4.151 30.356 12.106 1.00 0.00 C ATOM 824 CG ASN A 57 5.388 30.124 11.261 1.00 0.00 C ATOM 825 OD1 ASN A 57 5.934 29.021 11.228 1.00 0.00 O ATOM 826 ND2 ASN A 57 5.838 31.166 10.573 1.00 0.00 N ATOM 0 H ASN A 57 2.100 29.534 13.599 1.00 0.00 H new ATOM 0 HA ASN A 57 4.961 28.811 13.360 1.00 0.00 H new ATOM 0 HB2 ASN A 57 3.267 30.063 11.539 1.00 0.00 H new ATOM 0 HB3 ASN A 57 4.054 31.421 12.319 1.00 0.00 H new ATOM 0 HD21 ASN A 57 6.668 31.071 9.987 1.00 0.00 H new ATOM 0 HD22 ASN A 57 5.354 32.062 10.630 1.00 0.00 H new ATOM 833 N ASP A 58 5.723 31.111 14.510 1.00 0.00 N ATOM 834 CA ASP A 58 6.174 32.031 15.547 1.00 0.00 C ATOM 835 C ASP A 58 6.208 33.465 15.027 1.00 0.00 C ATOM 836 O ASP A 58 5.957 34.412 15.771 1.00 0.00 O ATOM 837 CB ASP A 58 7.562 31.626 16.049 1.00 0.00 C ATOM 838 CG ASP A 58 7.827 32.101 17.463 1.00 0.00 C ATOM 839 OD1 ASP A 58 7.805 33.330 17.691 1.00 0.00 O ATOM 840 OD2 ASP A 58 8.058 31.247 18.344 1.00 0.00 O ATOM 0 H ASP A 58 6.389 30.973 13.750 1.00 0.00 H new ATOM 0 HA ASP A 58 5.466 31.981 16.374 1.00 0.00 H new ATOM 0 HB2 ASP A 58 7.657 30.541 16.010 1.00 0.00 H new ATOM 0 HB3 ASP A 58 8.320 32.037 15.383 1.00 0.00 H new ATOM 845 N LYS A 59 6.520 33.616 13.743 1.00 0.00 N ATOM 846 CA LYS A 59 6.587 34.934 13.122 1.00 0.00 C ATOM 847 C LYS A 59 5.483 35.102 12.083 1.00 0.00 C ATOM 848 O LYS A 59 5.082 34.142 11.427 1.00 0.00 O ATOM 849 CB LYS A 59 7.955 35.143 12.469 1.00 0.00 C ATOM 850 CG LYS A 59 9.055 35.493 13.458 1.00 0.00 C ATOM 851 CD LYS A 59 10.356 34.779 13.124 1.00 0.00 C ATOM 852 CE LYS A 59 10.575 33.568 14.018 1.00 0.00 C ATOM 853 NZ LYS A 59 10.891 32.345 13.229 1.00 0.00 N ATOM 0 H LYS A 59 6.730 32.842 13.113 1.00 0.00 H new ATOM 0 HA LYS A 59 6.445 35.684 13.900 1.00 0.00 H new ATOM 0 HB2 LYS A 59 8.235 34.236 11.933 1.00 0.00 H new ATOM 0 HB3 LYS A 59 7.877 35.939 11.729 1.00 0.00 H new ATOM 0 HG2 LYS A 59 9.219 36.571 13.454 1.00 0.00 H new ATOM 0 HG3 LYS A 59 8.739 35.222 14.465 1.00 0.00 H new ATOM 0 HD2 LYS A 59 10.341 34.464 12.081 1.00 0.00 H new ATOM 0 HD3 LYS A 59 11.191 35.471 13.236 1.00 0.00 H new ATOM 0 HE2 LYS A 59 11.390 33.772 14.713 1.00 0.00 H new ATOM 0 HE3 LYS A 59 9.681 33.393 14.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 11.033 31.542 13.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 10.103 32.135 12.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 11.758 32.503 12.677 1.00 0.00 H new