USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=6 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 : no HD1:sc= -45.4! C(o=-51!,f=-44!) USER MOD Set 1.2: A 37 CYS SG : rot 180:sc= -5.82! USER MOD Single : A 14 THR OG1 : rot -93:sc= 0.157 USER MOD Single : A 17 ASN : amide:sc= -0.229 X(o=-0.23,f=-0.039) 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= -0.217 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 ASN : amide:sc= -0.261 K(o=-0.26,f=-2.9!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 144 N ARG A 12 -4.988 -1.326 3.290 1.00 0.00 N ATOM 145 CA ARG A 12 -5.411 -2.549 3.967 1.00 0.00 C ATOM 146 C ARG A 12 -5.363 -3.744 3.019 1.00 0.00 C ATOM 147 O ARG A 12 -4.657 -4.719 3.273 1.00 0.00 O ATOM 148 CB ARG A 12 -6.828 -2.388 4.533 1.00 0.00 C ATOM 149 CG ARG A 12 -7.725 -1.468 3.713 1.00 0.00 C ATOM 150 CD ARG A 12 -9.062 -2.121 3.400 1.00 0.00 C ATOM 151 NE ARG A 12 -10.102 -1.132 3.117 1.00 0.00 N ATOM 152 CZ ARG A 12 -10.228 -0.501 1.952 1.00 0.00 C ATOM 153 NH1 ARG A 12 -9.388 -0.757 0.956 1.00 0.00 N ATOM 154 NH2 ARG A 12 -11.198 0.387 1.780 1.00 0.00 N ATOM 0 HA ARG A 12 -4.719 -2.732 4.789 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -7.296 -3.370 4.598 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.760 -2.000 5.549 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -7.892 -0.540 4.260 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -7.222 -1.204 2.783 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -8.950 -2.784 2.542 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -9.370 -2.739 4.243 1.00 0.00 H new ATOM 0 HE ARG A 12 -10.770 -0.913 3.856 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.641 -1.440 1.082 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -9.490 -0.270 0.065 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -11.848 0.586 2.541 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -11.294 0.870 0.887 1.00 0.00 H new ATOM 168 N VAL A 13 -6.123 -3.651 1.928 1.00 0.00 N ATOM 169 CA VAL A 13 -6.193 -4.706 0.915 1.00 0.00 C ATOM 170 C VAL A 13 -6.018 -6.117 1.521 1.00 0.00 C ATOM 171 O VAL A 13 -6.889 -6.564 2.263 1.00 0.00 O ATOM 172 CB VAL A 13 -5.183 -4.440 -0.229 1.00 0.00 C ATOM 173 CG1 VAL A 13 -3.776 -4.236 0.317 1.00 0.00 C ATOM 174 CG2 VAL A 13 -5.220 -5.555 -1.270 1.00 0.00 C ATOM 0 H VAL A 13 -6.708 -2.842 1.721 1.00 0.00 H new ATOM 0 HA VAL A 13 -7.196 -4.680 0.489 1.00 0.00 H new ATOM 0 HB VAL A 13 -5.480 -3.517 -0.727 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -3.089 -4.051 -0.509 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -3.769 -3.381 0.993 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.462 -5.129 0.857 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.500 -5.339 -2.060 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.966 -6.503 -0.797 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.220 -5.620 -1.698 1.00 0.00 H new ATOM 184 N THR A 14 -4.909 -6.810 1.199 1.00 0.00 N ATOM 185 CA THR A 14 -4.624 -8.167 1.694 1.00 0.00 C ATOM 186 C THR A 14 -3.718 -8.873 0.681 1.00 0.00 C ATOM 187 O THR A 14 -3.057 -8.211 -0.118 1.00 0.00 O ATOM 188 CB THR A 14 -5.919 -8.985 1.893 1.00 0.00 C ATOM 189 OG1 THR A 14 -6.903 -8.614 0.944 1.00 0.00 O ATOM 190 CG2 THR A 14 -6.534 -8.842 3.271 1.00 0.00 C ATOM 0 H THR A 14 -4.183 -6.441 0.585 1.00 0.00 H new ATOM 0 HA THR A 14 -4.132 -8.090 2.664 1.00 0.00 H new ATOM 0 HB THR A 14 -5.612 -10.023 1.764 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.480 -7.920 1.326 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.439 -9.447 3.330 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.822 -9.180 4.024 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.784 -7.796 3.451 1.00 0.00 H new ATOM 198 N CYS A 15 -3.745 -10.206 0.651 1.00 0.00 N ATOM 199 CA CYS A 15 -2.969 -10.933 -0.348 1.00 0.00 C ATOM 200 C CYS A 15 -3.822 -11.877 -1.189 1.00 0.00 C ATOM 201 O CYS A 15 -4.448 -12.806 -0.678 1.00 0.00 O ATOM 202 CB CYS A 15 -1.767 -11.677 0.210 1.00 0.00 C ATOM 203 SG CYS A 15 -0.316 -11.481 -0.891 1.00 0.00 S ATOM 0 H CYS A 15 -4.283 -10.791 1.291 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.581 -10.145 -0.994 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.529 -11.299 1.204 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.006 -12.735 0.320 1.00 0.00 H new ATOM 208 N PRO A 16 -3.792 -11.667 -2.519 1.00 0.00 N ATOM 209 CA PRO A 16 -4.488 -12.503 -3.491 1.00 0.00 C ATOM 210 C PRO A 16 -3.615 -13.701 -3.759 1.00 0.00 C ATOM 211 O PRO A 16 -3.117 -13.920 -4.857 1.00 0.00 O ATOM 212 CB PRO A 16 -4.550 -11.604 -4.712 1.00 0.00 C ATOM 213 CG PRO A 16 -3.258 -10.873 -4.651 1.00 0.00 C ATOM 214 CD PRO A 16 -2.998 -10.625 -3.190 1.00 0.00 C ATOM 0 HA PRO A 16 -5.471 -12.861 -3.185 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.646 -12.179 -5.633 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.401 -10.924 -4.671 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.455 -11.460 -5.097 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.313 -9.935 -5.204 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.938 -10.711 -2.950 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.312 -9.625 -2.890 1.00 0.00 H new ATOM 222 N ASN A 17 -3.398 -14.433 -2.717 1.00 0.00 N ATOM 223 CA ASN A 17 -2.548 -15.597 -2.698 1.00 0.00 C ATOM 224 C ASN A 17 -2.621 -16.057 -1.258 1.00 0.00 C ATOM 225 O ASN A 17 -2.820 -17.227 -0.965 1.00 0.00 O ATOM 226 CB ASN A 17 -1.112 -15.252 -3.101 1.00 0.00 C ATOM 227 CG ASN A 17 -0.563 -16.199 -4.150 1.00 0.00 C ATOM 228 OD1 ASN A 17 0.033 -15.772 -5.138 1.00 0.00 O ATOM 229 ND2 ASN A 17 -0.764 -17.495 -3.939 1.00 0.00 N ATOM 0 H ASN A 17 -3.823 -14.235 -1.811 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.863 -16.363 -3.407 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.080 -14.232 -3.484 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.473 -15.281 -2.219 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.419 -18.181 -4.611 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.264 -17.805 -3.105 1.00 0.00 H new ATOM 236 N HIS A 18 -2.607 -15.059 -0.378 1.00 0.00 N ATOM 237 CA HIS A 18 -2.812 -15.291 1.033 1.00 0.00 C ATOM 238 C HIS A 18 -3.751 -14.243 1.603 1.00 0.00 C ATOM 239 O HIS A 18 -3.313 -13.254 2.193 1.00 0.00 O ATOM 240 CB HIS A 18 -1.541 -15.302 1.852 1.00 0.00 C ATOM 241 CG HIS A 18 -0.416 -14.579 1.277 1.00 0.00 C ATOM 242 ND1 HIS A 18 -0.054 -14.666 -0.021 1.00 0.00 N ATOM 243 CD2 HIS A 18 0.367 -13.679 1.883 1.00 0.00 C ATOM 244 CE1 HIS A 18 0.926 -13.828 -0.194 1.00 0.00 C ATOM 245 NE2 HIS A 18 1.224 -13.205 0.940 1.00 0.00 N ATOM 0 H HIS A 18 -2.455 -14.082 -0.627 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.243 -16.290 1.104 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.758 -14.879 2.833 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.241 -16.338 2.011 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.326 -13.386 2.922 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.430 -13.661 -1.135 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.954 -12.506 1.077 1.00 0.00 H new ATOM 253 N PRO A 19 -5.063 -14.459 1.456 1.00 0.00 N ATOM 254 CA PRO A 19 -6.067 -13.537 1.984 1.00 0.00 C ATOM 255 C PRO A 19 -5.959 -13.405 3.502 1.00 0.00 C ATOM 256 O PRO A 19 -6.542 -12.500 4.100 1.00 0.00 O ATOM 257 CB PRO A 19 -7.401 -14.184 1.590 1.00 0.00 C ATOM 258 CG PRO A 19 -7.075 -15.611 1.296 1.00 0.00 C ATOM 259 CD PRO A 19 -5.666 -15.622 0.788 1.00 0.00 C ATOM 0 HA PRO A 19 -5.950 -12.527 1.591 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -8.130 -14.105 2.397 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -7.835 -13.692 0.719 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -7.171 -16.225 2.192 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -7.760 -16.022 0.554 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.151 -16.547 1.047 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.628 -15.528 -0.297 1.00 0.00 H new ATOM 267 N ASP A 20 -5.210 -14.320 4.121 1.00 0.00 N ATOM 268 CA ASP A 20 -5.027 -14.315 5.566 1.00 0.00 C ATOM 269 C ASP A 20 -3.760 -13.565 5.977 1.00 0.00 C ATOM 270 O ASP A 20 -3.630 -13.148 7.127 1.00 0.00 O ATOM 271 CB ASP A 20 -4.970 -15.749 6.094 1.00 0.00 C ATOM 272 CG ASP A 20 -6.348 -16.360 6.257 1.00 0.00 C ATOM 273 OD1 ASP A 20 -7.138 -15.835 7.069 1.00 0.00 O ATOM 274 OD2 ASP A 20 -6.636 -17.365 5.573 1.00 0.00 O ATOM 0 H ASP A 20 -4.721 -15.074 3.639 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.881 -13.796 6.002 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.382 -16.362 5.411 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.455 -15.759 7.055 1.00 0.00 H new ATOM 279 N ALA A 21 -2.836 -13.351 5.043 1.00 0.00 N ATOM 280 CA ALA A 21 -1.616 -12.617 5.353 1.00 0.00 C ATOM 281 C ALA A 21 -1.599 -11.309 4.582 1.00 0.00 C ATOM 282 O ALA A 21 -1.115 -11.240 3.451 1.00 0.00 O ATOM 283 CB ALA A 21 -0.377 -13.449 5.050 1.00 0.00 C ATOM 0 H ALA A 21 -2.908 -13.672 4.077 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.602 -12.398 6.421 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.516 -12.873 5.292 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.395 -14.360 5.649 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.364 -13.711 3.992 1.00 0.00 H new ATOM 289 N ILE A 22 -2.155 -10.281 5.200 1.00 0.00 N ATOM 290 CA ILE A 22 -2.231 -8.968 4.584 1.00 0.00 C ATOM 291 C ILE A 22 -0.844 -8.416 4.295 1.00 0.00 C ATOM 292 O ILE A 22 0.067 -8.576 5.109 1.00 0.00 O ATOM 293 CB ILE A 22 -2.962 -7.955 5.498 1.00 0.00 C ATOM 294 CG1 ILE A 22 -4.059 -8.631 6.337 1.00 0.00 C ATOM 295 CG2 ILE A 22 -3.546 -6.822 4.674 1.00 0.00 C ATOM 296 CD1 ILE A 22 -4.869 -9.667 5.587 1.00 0.00 C ATOM 0 H ILE A 22 -2.563 -10.332 6.134 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.786 -9.096 3.655 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.225 -7.546 6.190 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.597 -9.105 7.203 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.734 -7.864 6.716 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -4.056 -6.119 5.332 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.745 -6.307 4.144 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.257 -7.225 3.953 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.619 -10.094 6.252 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -5.363 -9.197 4.737 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -4.208 -10.458 5.231 1.00 0.00 H new ATOM 308 N LEU A 23 -0.678 -7.734 3.164 1.00 0.00 N ATOM 309 CA LEU A 23 0.613 -7.130 2.828 1.00 0.00 C ATOM 310 C LEU A 23 0.995 -6.105 3.879 1.00 0.00 C ATOM 311 O LEU A 23 0.142 -5.357 4.342 1.00 0.00 O ATOM 312 CB LEU A 23 0.530 -6.439 1.480 1.00 0.00 C ATOM 313 CG LEU A 23 0.903 -7.318 0.307 1.00 0.00 C ATOM 314 CD1 LEU A 23 -0.326 -8.013 -0.233 1.00 0.00 C ATOM 315 CD2 LEU A 23 1.586 -6.505 -0.768 1.00 0.00 C ATOM 0 H LEU A 23 -1.411 -7.586 2.470 1.00 0.00 H new ATOM 0 HA LEU A 23 1.364 -7.919 2.791 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.486 -6.071 1.335 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.186 -5.568 1.490 1.00 0.00 H new ATOM 0 HG LEU A 23 1.605 -8.080 0.646 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.046 -8.643 -1.077 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -0.768 -8.630 0.549 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.051 -7.268 -0.561 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.847 -7.154 -1.604 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.913 -5.721 -1.114 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.491 -6.053 -0.363 1.00 0.00 H new ATOM 327 N VAL A 24 2.260 -5.991 4.245 1.00 0.00 N ATOM 328 CA VAL A 24 2.623 -4.998 5.229 1.00 0.00 C ATOM 329 C VAL A 24 3.329 -3.828 4.596 1.00 0.00 C ATOM 330 O VAL A 24 4.197 -3.987 3.736 1.00 0.00 O ATOM 331 CB VAL A 24 3.512 -5.592 6.318 1.00 0.00 C ATOM 332 CG1 VAL A 24 3.846 -4.536 7.363 1.00 0.00 C ATOM 333 CG2 VAL A 24 2.819 -6.786 6.939 1.00 0.00 C ATOM 0 H VAL A 24 3.029 -6.557 3.886 1.00 0.00 H new ATOM 0 HA VAL A 24 1.694 -4.650 5.680 1.00 0.00 H new ATOM 0 HB VAL A 24 4.452 -5.928 5.880 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.481 -4.974 8.133 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.371 -3.708 6.888 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.925 -4.169 7.817 1.00 0.00 H new ATOM 0 HG21 VAL A 24 3.453 -7.211 7.717 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.871 -6.470 7.376 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.632 -7.538 6.172 1.00 0.00 H new ATOM 343 N GLU A 25 2.932 -2.649 5.028 1.00 0.00 N ATOM 344 CA GLU A 25 3.478 -1.424 4.536 1.00 0.00 C ATOM 345 C GLU A 25 4.983 -1.521 4.433 1.00 0.00 C ATOM 346 O GLU A 25 5.678 -1.827 5.403 1.00 0.00 O ATOM 347 CB GLU A 25 3.077 -0.254 5.437 1.00 0.00 C ATOM 348 CG GLU A 25 2.289 0.828 4.715 1.00 0.00 C ATOM 349 CD GLU A 25 2.894 2.208 4.891 1.00 0.00 C ATOM 350 OE1 GLU A 25 3.167 2.592 6.047 1.00 0.00 O ATOM 351 OE2 GLU A 25 3.092 2.904 3.874 1.00 0.00 O ATOM 0 H GLU A 25 2.212 -2.525 5.739 1.00 0.00 H new ATOM 0 HA GLU A 25 3.074 -1.243 3.540 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.481 -0.633 6.267 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.976 0.188 5.866 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.241 0.589 3.653 1.00 0.00 H new ATOM 0 HG3 GLU A 25 1.264 0.835 5.087 1.00 0.00 H new ATOM 358 N ASP A 26 5.468 -1.248 3.249 1.00 0.00 N ATOM 359 CA ASP A 26 6.876 -1.276 2.957 1.00 0.00 C ATOM 360 C ASP A 26 7.437 -2.693 2.940 1.00 0.00 C ATOM 361 O ASP A 26 6.717 -3.653 3.145 1.00 0.00 O ATOM 362 CB ASP A 26 7.650 -0.395 3.930 1.00 0.00 C ATOM 363 CG ASP A 26 7.051 0.992 4.056 1.00 0.00 C ATOM 364 OD1 ASP A 26 5.832 1.091 4.306 1.00 0.00 O ATOM 365 OD2 ASP A 26 7.801 1.978 3.906 1.00 0.00 O ATOM 0 H ASP A 26 4.886 -0.996 2.450 1.00 0.00 H new ATOM 0 HA ASP A 26 7.001 -0.874 1.952 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.668 -0.870 4.911 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.684 -0.312 3.597 1.00 0.00 H new ATOM 370 N TYR A 27 8.739 -2.798 2.694 1.00 0.00 N ATOM 371 CA TYR A 27 9.463 -4.076 2.635 1.00 0.00 C ATOM 372 C TYR A 27 10.130 -4.242 1.281 1.00 0.00 C ATOM 373 O TYR A 27 9.482 -4.341 0.240 1.00 0.00 O ATOM 374 CB TYR A 27 8.600 -5.310 2.932 1.00 0.00 C ATOM 375 CG TYR A 27 8.696 -5.787 4.364 1.00 0.00 C ATOM 376 CD1 TYR A 27 8.315 -4.967 5.419 1.00 0.00 C ATOM 377 CD2 TYR A 27 9.168 -7.059 4.658 1.00 0.00 C ATOM 378 CE1 TYR A 27 8.404 -5.404 6.728 1.00 0.00 C ATOM 379 CE2 TYR A 27 9.259 -7.503 5.964 1.00 0.00 C ATOM 380 CZ TYR A 27 8.876 -6.672 6.995 1.00 0.00 C ATOM 381 OH TYR A 27 8.965 -7.110 8.296 1.00 0.00 O ATOM 0 H TYR A 27 9.336 -1.988 2.526 1.00 0.00 H new ATOM 0 HA TYR A 27 10.207 -4.023 3.430 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.560 -5.078 2.704 1.00 0.00 H new ATOM 0 HB3 TYR A 27 8.899 -6.120 2.267 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.944 -3.974 5.214 1.00 0.00 H new ATOM 0 HD2 TYR A 27 9.469 -7.713 3.853 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.105 -4.755 7.538 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.628 -8.496 6.175 1.00 0.00 H new ATOM 0 HH TYR A 27 9.315 -8.025 8.310 1.00 0.00 H new ATOM 391 N ARG A 28 11.446 -4.265 1.341 1.00 0.00 N ATOM 392 CA ARG A 28 12.288 -4.413 0.160 1.00 0.00 C ATOM 393 C ARG A 28 12.066 -3.251 -0.797 1.00 0.00 C ATOM 394 O ARG A 28 11.775 -3.447 -1.978 1.00 0.00 O ATOM 395 CB ARG A 28 12.001 -5.746 -0.537 1.00 0.00 C ATOM 396 CG ARG A 28 13.246 -6.586 -0.772 1.00 0.00 C ATOM 397 CD ARG A 28 13.342 -7.064 -2.214 1.00 0.00 C ATOM 398 NE ARG A 28 12.079 -7.626 -2.694 1.00 0.00 N ATOM 399 CZ ARG A 28 11.211 -6.967 -3.460 1.00 0.00 C ATOM 400 NH1 ARG A 28 11.445 -5.712 -3.825 1.00 0.00 N ATOM 401 NH2 ARG A 28 10.097 -7.566 -3.860 1.00 0.00 N ATOM 0 H ARG A 28 11.969 -4.181 2.213 1.00 0.00 H new ATOM 0 HA ARG A 28 13.332 -4.407 0.474 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.295 -6.317 0.065 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.518 -5.550 -1.494 1.00 0.00 H new ATOM 0 HG2 ARG A 28 14.131 -6.001 -0.523 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.235 -7.447 -0.104 1.00 0.00 H new ATOM 0 HD2 ARG A 28 13.633 -6.230 -2.853 1.00 0.00 H new ATOM 0 HD3 ARG A 28 14.127 -7.816 -2.294 1.00 0.00 H new ATOM 0 HE ARG A 28 11.849 -8.583 -2.425 1.00 0.00 H new ATOM 0 HH11 ARG A 28 12.297 -5.242 -3.519 1.00 0.00 H new ATOM 0 HH12 ARG A 28 10.773 -5.218 -4.412 1.00 0.00 H new ATOM 0 HH21 ARG A 28 9.907 -8.529 -3.581 1.00 0.00 H new ATOM 0 HH22 ARG A 28 9.430 -7.064 -4.447 1.00 0.00 H new ATOM 415 N ALA A 29 12.187 -2.034 -0.276 1.00 0.00 N ATOM 416 CA ALA A 29 11.980 -0.839 -1.082 1.00 0.00 C ATOM 417 C ALA A 29 10.610 -0.884 -1.751 1.00 0.00 C ATOM 418 O ALA A 29 10.385 -0.245 -2.778 1.00 0.00 O ATOM 419 CB ALA A 29 13.081 -0.704 -2.123 1.00 0.00 C ATOM 0 H ALA A 29 12.427 -1.851 0.698 1.00 0.00 H new ATOM 0 HA ALA A 29 12.017 0.033 -0.430 1.00 0.00 H new ATOM 0 HB1 ALA A 29 12.912 0.194 -2.717 1.00 0.00 H new ATOM 0 HB2 ALA A 29 14.047 -0.632 -1.624 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.074 -1.577 -2.775 1.00 0.00 H new ATOM 425 N GLY A 30 9.699 -1.650 -1.154 1.00 0.00 N ATOM 426 CA GLY A 30 8.363 -1.778 -1.697 1.00 0.00 C ATOM 427 C GLY A 30 7.385 -0.826 -1.040 1.00 0.00 C ATOM 428 O GLY A 30 7.755 -0.081 -0.132 1.00 0.00 O ATOM 0 H GLY A 30 9.866 -2.184 -0.301 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.389 -1.587 -2.770 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.015 -2.802 -1.564 1.00 0.00 H new ATOM 432 N ASP A 31 6.126 -0.866 -1.470 1.00 0.00 N ATOM 433 CA ASP A 31 5.078 -0.031 -0.898 1.00 0.00 C ATOM 434 C ASP A 31 4.314 -0.855 0.106 1.00 0.00 C ATOM 435 O ASP A 31 3.984 -0.413 1.203 1.00 0.00 O ATOM 436 CB ASP A 31 4.170 0.466 -2.013 1.00 0.00 C ATOM 437 CG ASP A 31 4.822 1.568 -2.810 1.00 0.00 C ATOM 438 OD1 ASP A 31 4.991 2.667 -2.254 1.00 0.00 O ATOM 439 OD2 ASP A 31 5.176 1.329 -3.983 1.00 0.00 O ATOM 0 H ASP A 31 5.807 -1.476 -2.222 1.00 0.00 H new ATOM 0 HA ASP A 31 5.500 0.839 -0.394 1.00 0.00 H new ATOM 0 HB2 ASP A 31 3.919 -0.363 -2.675 1.00 0.00 H new ATOM 0 HB3 ASP A 31 3.235 0.829 -1.587 1.00 0.00 H new ATOM 444 N MET A 32 4.040 -2.060 -0.324 1.00 0.00 N ATOM 445 CA MET A 32 3.320 -3.031 0.460 1.00 0.00 C ATOM 446 C MET A 32 3.760 -4.419 0.044 1.00 0.00 C ATOM 447 O MET A 32 3.575 -4.832 -1.087 1.00 0.00 O ATOM 448 CB MET A 32 1.835 -2.841 0.250 1.00 0.00 C ATOM 449 CG MET A 32 1.275 -1.637 0.988 1.00 0.00 C ATOM 450 SD MET A 32 -0.528 -1.582 0.965 1.00 0.00 S ATOM 451 CE MET A 32 -0.818 0.144 1.342 1.00 0.00 C ATOM 0 H MET A 32 4.316 -2.400 -1.245 1.00 0.00 H new ATOM 0 HA MET A 32 3.533 -2.901 1.521 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.637 -2.730 -0.816 1.00 0.00 H new ATOM 0 HB3 MET A 32 1.310 -3.738 0.580 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.621 -1.657 2.022 1.00 0.00 H new ATOM 0 HG3 MET A 32 1.668 -0.725 0.538 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.891 0.336 1.364 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.387 0.381 2.315 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.353 0.767 0.577 1.00 0.00 H new ATOM 461 N ILE A 33 4.373 -5.122 0.957 1.00 0.00 N ATOM 462 CA ILE A 33 4.873 -6.449 0.683 1.00 0.00 C ATOM 463 C ILE A 33 3.917 -7.473 1.244 1.00 0.00 C ATOM 464 O ILE A 33 3.261 -7.230 2.251 1.00 0.00 O ATOM 465 CB ILE A 33 6.272 -6.593 1.315 1.00 0.00 C ATOM 466 CG1 ILE A 33 7.205 -7.465 0.460 1.00 0.00 C ATOM 467 CG2 ILE A 33 6.168 -7.115 2.739 1.00 0.00 C ATOM 468 CD1 ILE A 33 7.507 -8.827 1.048 1.00 0.00 C ATOM 0 H ILE A 33 4.541 -4.796 1.909 1.00 0.00 H new ATOM 0 HA ILE A 33 4.953 -6.611 -0.392 1.00 0.00 H new ATOM 0 HB ILE A 33 6.720 -5.600 1.351 1.00 0.00 H new ATOM 0 HG12 ILE A 33 6.755 -7.600 -0.524 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.144 -6.932 0.311 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.167 -7.209 3.166 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.581 -6.420 3.339 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.682 -8.091 2.734 1.00 0.00 H new ATOM 0 HD11 ILE A 33 8.172 -9.373 0.379 1.00 0.00 H new ATOM 0 HD12 ILE A 33 7.989 -8.706 2.018 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.578 -9.384 1.171 1.00 0.00 H new ATOM 480 N CYS A 34 3.892 -8.637 0.641 1.00 0.00 N ATOM 481 CA CYS A 34 3.082 -9.709 1.125 1.00 0.00 C ATOM 482 C CYS A 34 4.011 -10.728 1.749 1.00 0.00 C ATOM 483 O CYS A 34 4.699 -11.441 1.033 1.00 0.00 O ATOM 484 CB CYS A 34 2.352 -10.263 -0.050 1.00 0.00 C ATOM 485 SG CYS A 34 0.903 -11.241 0.349 1.00 0.00 S ATOM 0 H CYS A 34 4.433 -8.859 -0.195 1.00 0.00 H new ATOM 0 HA CYS A 34 2.356 -9.400 1.877 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.048 -9.437 -0.692 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.040 -10.880 -0.628 1.00 0.00 H new ATOM 490 N PRO A 35 4.070 -10.787 3.091 1.00 0.00 N ATOM 491 CA PRO A 35 4.980 -11.681 3.808 1.00 0.00 C ATOM 492 C PRO A 35 4.980 -13.115 3.317 1.00 0.00 C ATOM 493 O PRO A 35 5.895 -13.870 3.632 1.00 0.00 O ATOM 494 CB PRO A 35 4.499 -11.620 5.267 1.00 0.00 C ATOM 495 CG PRO A 35 3.224 -10.844 5.249 1.00 0.00 C ATOM 496 CD PRO A 35 3.270 -9.981 4.023 1.00 0.00 C ATOM 0 HA PRO A 35 6.010 -11.356 3.659 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.340 -12.621 5.668 1.00 0.00 H new ATOM 0 HB3 PRO A 35 5.241 -11.136 5.902 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.363 -11.512 5.221 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.127 -10.236 6.148 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.273 -9.780 3.632 1.00 0.00 H new ATOM 0 HD3 PRO A 35 3.734 -9.015 4.225 1.00 0.00 H new ATOM 504 N GLU A 36 3.996 -13.496 2.534 1.00 0.00 N ATOM 505 CA GLU A 36 3.948 -14.861 2.035 1.00 0.00 C ATOM 506 C GLU A 36 4.515 -14.960 0.641 1.00 0.00 C ATOM 507 O GLU A 36 5.498 -15.658 0.433 1.00 0.00 O ATOM 508 CB GLU A 36 2.538 -15.404 2.074 1.00 0.00 C ATOM 509 CG GLU A 36 2.110 -15.973 3.419 1.00 0.00 C ATOM 510 CD GLU A 36 3.178 -16.828 4.073 1.00 0.00 C ATOM 511 OE1 GLU A 36 3.375 -17.978 3.628 1.00 0.00 O ATOM 512 OE2 GLU A 36 3.816 -16.344 5.029 1.00 0.00 O ATOM 0 H GLU A 36 3.229 -12.896 2.230 1.00 0.00 H new ATOM 0 HA GLU A 36 4.569 -15.470 2.693 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.849 -14.606 1.797 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.443 -16.184 1.319 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.851 -15.152 4.088 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.208 -16.570 3.283 1.00 0.00 H new ATOM 519 N CYS A 37 3.996 -14.193 -0.305 1.00 0.00 N ATOM 520 CA CYS A 37 4.603 -14.226 -1.614 1.00 0.00 C ATOM 521 C CYS A 37 5.639 -13.141 -1.624 1.00 0.00 C ATOM 522 O CYS A 37 6.673 -13.267 -2.240 1.00 0.00 O ATOM 523 CB CYS A 37 3.624 -14.133 -2.799 1.00 0.00 C ATOM 524 SG CYS A 37 2.330 -12.877 -2.687 1.00 0.00 S ATOM 0 H CYS A 37 3.195 -13.571 -0.196 1.00 0.00 H new ATOM 0 HA CYS A 37 5.048 -15.208 -1.773 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.202 -13.946 -3.704 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.145 -15.105 -2.922 1.00 0.00 H new ATOM 0 HG CYS A 37 1.589 -12.920 -3.755 1.00 0.00 H new ATOM 529 N GLY A 38 5.329 -12.080 -0.897 1.00 0.00 N ATOM 530 CA GLY A 38 6.220 -10.953 -0.758 1.00 0.00 C ATOM 531 C GLY A 38 6.106 -9.974 -1.905 1.00 0.00 C ATOM 532 O GLY A 38 7.047 -9.255 -2.239 1.00 0.00 O ATOM 0 H GLY A 38 4.450 -11.981 -0.388 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.004 -10.437 0.177 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.247 -11.313 -0.693 1.00 0.00 H new ATOM 536 N LEU A 39 4.923 -9.978 -2.494 1.00 0.00 N ATOM 537 CA LEU A 39 4.620 -9.104 -3.615 1.00 0.00 C ATOM 538 C LEU A 39 4.921 -7.657 -3.232 1.00 0.00 C ATOM 539 O LEU A 39 5.632 -7.416 -2.254 1.00 0.00 O ATOM 540 CB LEU A 39 3.173 -9.262 -4.070 1.00 0.00 C ATOM 541 CG LEU A 39 2.133 -8.596 -3.176 1.00 0.00 C ATOM 542 CD1 LEU A 39 1.587 -7.336 -3.826 1.00 0.00 C ATOM 543 CD2 LEU A 39 1.017 -9.565 -2.896 1.00 0.00 C ATOM 0 H LEU A 39 4.151 -10.582 -2.212 1.00 0.00 H new ATOM 0 HA LEU A 39 5.252 -9.386 -4.457 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.079 -8.853 -5.076 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.944 -10.326 -4.136 1.00 0.00 H new ATOM 0 HG LEU A 39 2.608 -8.311 -2.237 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.847 -6.879 -3.169 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.402 -6.633 -3.999 1.00 0.00 H new ATOM 0 HD13 LEU A 39 1.120 -7.591 -4.777 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.273 -9.089 -2.257 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.551 -9.864 -3.835 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.417 -10.445 -2.393 1.00 0.00 H new ATOM 555 N VAL A 40 4.318 -6.715 -3.956 1.00 0.00 N ATOM 556 CA VAL A 40 4.478 -5.290 -3.675 1.00 0.00 C ATOM 557 C VAL A 40 3.268 -4.507 -4.184 1.00 0.00 C ATOM 558 O VAL A 40 2.819 -4.713 -5.311 1.00 0.00 O ATOM 559 CB VAL A 40 5.764 -4.712 -4.313 1.00 0.00 C ATOM 560 CG1 VAL A 40 5.785 -3.189 -4.212 1.00 0.00 C ATOM 561 CG2 VAL A 40 7.004 -5.307 -3.657 1.00 0.00 C ATOM 0 H VAL A 40 3.709 -6.917 -4.749 1.00 0.00 H new ATOM 0 HA VAL A 40 4.559 -5.187 -2.593 1.00 0.00 H new ATOM 0 HB VAL A 40 5.768 -4.983 -5.369 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.699 -2.807 -4.667 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.920 -2.778 -4.733 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.751 -2.893 -3.163 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.897 -4.888 -4.120 1.00 0.00 H new ATOM 0 HG22 VAL A 40 7.002 -5.071 -2.593 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.001 -6.389 -3.788 1.00 0.00 H new ATOM 571 N VAL A 41 2.750 -3.605 -3.355 1.00 0.00 N ATOM 572 CA VAL A 41 1.597 -2.797 -3.742 1.00 0.00 C ATOM 573 C VAL A 41 1.757 -1.347 -3.299 1.00 0.00 C ATOM 574 O VAL A 41 2.162 -1.058 -2.177 1.00 0.00 O ATOM 575 CB VAL A 41 0.277 -3.354 -3.174 1.00 0.00 C ATOM 576 CG1 VAL A 41 -0.909 -2.516 -3.629 1.00 0.00 C ATOM 577 CG2 VAL A 41 0.091 -4.809 -3.567 1.00 0.00 C ATOM 0 H VAL A 41 3.107 -3.416 -2.418 1.00 0.00 H new ATOM 0 HA VAL A 41 1.552 -2.840 -4.830 1.00 0.00 H new ATOM 0 HB VAL A 41 0.330 -3.300 -2.087 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.828 -2.931 -3.214 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.784 -1.490 -3.282 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.965 -2.526 -4.717 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.847 -5.180 -3.155 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.068 -4.892 -4.654 1.00 0.00 H new ATOM 0 HG23 VAL A 41 0.919 -5.400 -3.175 1.00 0.00 H new ATOM 587 N GLY A 42 1.391 -0.451 -4.201 1.00 0.00 N ATOM 588 CA GLY A 42 1.461 0.962 -3.932 1.00 0.00 C ATOM 589 C GLY A 42 2.398 1.661 -4.873 1.00 0.00 C ATOM 590 O GLY A 42 3.283 1.034 -5.455 1.00 0.00 O ATOM 0 H GLY A 42 1.041 -0.687 -5.130 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.466 1.399 -4.018 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.791 1.121 -2.905 1.00 0.00 H new ATOM 594 N ASP A 43 2.198 2.961 -5.010 1.00 0.00 N ATOM 595 CA ASP A 43 3.009 3.804 -5.878 1.00 0.00 C ATOM 596 C ASP A 43 2.164 4.940 -6.420 1.00 0.00 C ATOM 597 O ASP A 43 2.666 6.040 -6.655 1.00 0.00 O ATOM 598 CB ASP A 43 3.612 3.020 -7.052 1.00 0.00 C ATOM 599 CG ASP A 43 5.033 2.569 -6.778 1.00 0.00 C ATOM 600 OD1 ASP A 43 5.783 3.327 -6.129 1.00 0.00 O ATOM 601 OD2 ASP A 43 5.396 1.454 -7.211 1.00 0.00 O ATOM 0 H ASP A 43 1.462 3.467 -4.518 1.00 0.00 H new ATOM 0 HA ASP A 43 3.832 4.192 -5.278 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.991 2.149 -7.260 1.00 0.00 H new ATOM 0 HB3 ASP A 43 3.598 3.643 -7.946 1.00 0.00 H new ATOM 606 N ARG A 44 0.879 4.664 -6.636 1.00 0.00 N ATOM 607 CA ARG A 44 -0.053 5.657 -7.176 1.00 0.00 C ATOM 608 C ARG A 44 0.197 7.048 -6.596 1.00 0.00 C ATOM 609 O ARG A 44 0.696 7.188 -5.480 1.00 0.00 O ATOM 610 CB ARG A 44 -1.498 5.227 -6.904 1.00 0.00 C ATOM 611 CG ARG A 44 -1.918 5.370 -5.448 1.00 0.00 C ATOM 612 CD ARG A 44 -2.930 6.491 -5.268 1.00 0.00 C ATOM 613 NE ARG A 44 -4.205 6.185 -5.910 1.00 0.00 N ATOM 614 CZ ARG A 44 -5.077 5.295 -5.440 1.00 0.00 C ATOM 615 NH1 ARG A 44 -4.815 4.625 -4.324 1.00 0.00 N ATOM 616 NH2 ARG A 44 -6.212 5.073 -6.087 1.00 0.00 N ATOM 0 H ARG A 44 0.456 3.756 -6.445 1.00 0.00 H new ATOM 0 HA ARG A 44 0.114 5.713 -8.252 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -2.167 5.822 -7.526 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -1.621 4.187 -7.207 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.347 4.431 -5.098 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -1.040 5.568 -4.833 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -3.092 6.666 -4.204 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -2.527 7.414 -5.685 1.00 0.00 H new ATOM 0 HE ARG A 44 -4.442 6.682 -6.769 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -3.942 4.791 -3.822 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -5.486 3.944 -3.968 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -6.418 5.584 -6.945 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -6.880 4.391 -5.727 1.00 0.00 H new ATOM 630 N VAL A 45 -0.154 8.072 -7.367 1.00 0.00 N ATOM 631 CA VAL A 45 0.030 9.455 -6.942 1.00 0.00 C ATOM 632 C VAL A 45 -0.667 9.721 -5.611 1.00 0.00 C ATOM 633 O VAL A 45 -1.896 9.747 -5.536 1.00 0.00 O ATOM 634 CB VAL A 45 -0.509 10.443 -7.993 1.00 0.00 C ATOM 635 CG1 VAL A 45 -0.100 11.868 -7.650 1.00 0.00 C ATOM 636 CG2 VAL A 45 -0.023 10.062 -9.384 1.00 0.00 C ATOM 0 H VAL A 45 -0.569 7.969 -8.293 1.00 0.00 H new ATOM 0 HA VAL A 45 1.103 9.607 -6.825 1.00 0.00 H new ATOM 0 HB VAL A 45 -1.598 10.391 -7.986 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -0.491 12.550 -8.405 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.503 12.137 -6.674 1.00 0.00 H new ATOM 0 HG13 VAL A 45 0.987 11.938 -7.625 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -0.414 10.772 -10.113 1.00 0.00 H new ATOM 0 HG22 VAL A 45 1.067 10.082 -9.407 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -0.373 9.059 -9.630 1.00 0.00 H new ATOM 646 N ILE A 46 0.127 9.921 -4.564 1.00 0.00 N ATOM 647 CA ILE A 46 -0.412 10.187 -3.237 1.00 0.00 C ATOM 648 C ILE A 46 0.708 10.428 -2.229 1.00 0.00 C ATOM 649 O ILE A 46 1.458 9.514 -1.890 1.00 0.00 O ATOM 650 CB ILE A 46 -1.300 9.025 -2.746 1.00 0.00 C ATOM 651 CG1 ILE A 46 -1.941 9.373 -1.400 1.00 0.00 C ATOM 652 CG2 ILE A 46 -0.487 7.742 -2.637 1.00 0.00 C ATOM 653 CD1 ILE A 46 -2.857 10.577 -1.462 1.00 0.00 C ATOM 0 H ILE A 46 1.146 9.904 -4.610 1.00 0.00 H new ATOM 0 HA ILE A 46 -1.023 11.086 -3.316 1.00 0.00 H new ATOM 0 HB ILE A 46 -2.095 8.866 -3.474 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -2.508 8.513 -1.043 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -1.154 9.562 -0.670 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.129 6.933 -2.289 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -0.078 7.486 -3.614 1.00 0.00 H new ATOM 0 HG23 ILE A 46 0.329 7.887 -1.929 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -3.276 10.766 -0.474 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.290 11.449 -1.789 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -3.665 10.384 -2.168 1.00 0.00 H new ATOM 665 N ASP A 47 0.813 11.664 -1.755 1.00 0.00 N ATOM 666 CA ASP A 47 1.841 12.027 -0.787 1.00 0.00 C ATOM 667 C ASP A 47 1.517 13.362 -0.123 1.00 0.00 C ATOM 668 O ASP A 47 1.778 14.425 -0.687 1.00 0.00 O ATOM 669 CB ASP A 47 3.210 12.101 -1.468 1.00 0.00 C ATOM 670 CG ASP A 47 4.354 12.073 -0.473 1.00 0.00 C ATOM 671 OD1 ASP A 47 4.120 11.683 0.690 1.00 0.00 O ATOM 672 OD2 ASP A 47 5.484 12.439 -0.858 1.00 0.00 O ATOM 0 H ASP A 47 0.199 12.432 -2.025 1.00 0.00 H new ATOM 0 HA ASP A 47 1.867 11.256 -0.017 1.00 0.00 H new ATOM 0 HB2 ASP A 47 3.314 11.265 -2.160 1.00 0.00 H new ATOM 0 HB3 ASP A 47 3.269 13.014 -2.060 1.00 0.00 H new ATOM 677 N VAL A 48 0.948 13.298 1.076 1.00 0.00 N ATOM 678 CA VAL A 48 0.587 14.504 1.815 1.00 0.00 C ATOM 679 C VAL A 48 0.688 14.273 3.318 1.00 0.00 C ATOM 680 O VAL A 48 0.409 13.179 3.808 1.00 0.00 O ATOM 681 CB VAL A 48 -0.843 14.976 1.475 1.00 0.00 C ATOM 682 CG1 VAL A 48 -1.005 16.455 1.790 1.00 0.00 C ATOM 683 CG2 VAL A 48 -1.174 14.696 0.016 1.00 0.00 C ATOM 0 H VAL A 48 0.727 12.426 1.557 1.00 0.00 H new ATOM 0 HA VAL A 48 1.293 15.278 1.516 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.544 14.414 2.093 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -2.019 16.770 1.544 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.820 16.623 2.851 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -0.293 17.033 1.201 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.187 15.037 -0.199 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -0.469 15.225 -0.625 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -1.104 13.625 -0.174 1.00 0.00 H new ATOM 693 N GLY A 49 1.086 15.311 4.047 1.00 0.00 N ATOM 694 CA GLY A 49 1.215 15.199 5.488 1.00 0.00 C ATOM 695 C GLY A 49 2.422 15.945 6.021 1.00 0.00 C ATOM 696 O GLY A 49 3.328 15.341 6.596 1.00 0.00 O ATOM 0 H GLY A 49 1.321 16.227 3.665 1.00 0.00 H new ATOM 0 HA2 GLY A 49 0.313 15.587 5.962 1.00 0.00 H new ATOM 0 HA3 GLY A 49 1.292 14.147 5.762 1.00 0.00 H new ATOM 700 N SER A 50 2.436 17.260 5.830 1.00 0.00 N ATOM 701 CA SER A 50 3.541 18.089 6.298 1.00 0.00 C ATOM 702 C SER A 50 3.072 19.512 6.579 1.00 0.00 C ATOM 703 O SER A 50 3.806 20.474 6.354 1.00 0.00 O ATOM 704 CB SER A 50 4.666 18.106 5.261 1.00 0.00 C ATOM 705 OG SER A 50 4.153 17.950 3.949 1.00 0.00 O ATOM 0 H SER A 50 1.695 17.775 5.354 1.00 0.00 H new ATOM 0 HA SER A 50 3.917 17.660 7.227 1.00 0.00 H new ATOM 0 HB2 SER A 50 5.215 19.045 5.331 1.00 0.00 H new ATOM 0 HB3 SER A 50 5.374 17.306 5.475 1.00 0.00 H new ATOM 0 HG SER A 50 4.891 17.966 3.305 1.00 0.00 H new ATOM 711 N GLU A 51 1.844 19.639 7.073 1.00 0.00 N ATOM 712 CA GLU A 51 1.277 20.946 7.385 1.00 0.00 C ATOM 713 C GLU A 51 1.084 21.110 8.889 1.00 0.00 C ATOM 714 O GLU A 51 0.283 20.406 9.504 1.00 0.00 O ATOM 715 CB GLU A 51 -0.060 21.131 6.665 1.00 0.00 C ATOM 716 CG GLU A 51 -0.656 22.518 6.837 1.00 0.00 C ATOM 717 CD GLU A 51 -2.131 22.481 7.187 1.00 0.00 C ATOM 718 OE1 GLU A 51 -2.486 21.836 8.196 1.00 0.00 O ATOM 719 OE2 GLU A 51 -2.932 23.095 6.451 1.00 0.00 O ATOM 0 H GLU A 51 1.223 18.853 7.266 1.00 0.00 H new ATOM 0 HA GLU A 51 1.976 21.709 7.041 1.00 0.00 H new ATOM 0 HB2 GLU A 51 0.079 20.933 5.602 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -0.769 20.391 7.037 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -0.114 23.047 7.621 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -0.519 23.085 5.916 1.00 0.00 H new ATOM 726 N TRP A 52 1.824 22.045 9.476 1.00 0.00 N ATOM 727 CA TRP A 52 1.738 22.304 10.909 1.00 0.00 C ATOM 728 C TRP A 52 2.075 21.048 11.712 1.00 0.00 C ATOM 729 O TRP A 52 3.227 20.838 12.092 1.00 0.00 O ATOM 730 CB TRP A 52 0.340 22.812 11.274 1.00 0.00 C ATOM 731 CG TRP A 52 0.219 24.306 11.248 1.00 0.00 C ATOM 732 CD1 TRP A 52 1.106 25.194 10.707 1.00 0.00 C ATOM 733 CD2 TRP A 52 -0.851 25.089 11.789 1.00 0.00 C ATOM 734 NE1 TRP A 52 0.652 26.479 10.878 1.00 0.00 N ATOM 735 CE2 TRP A 52 -0.547 26.442 11.539 1.00 0.00 C ATOM 736 CE3 TRP A 52 -2.037 24.778 12.459 1.00 0.00 C ATOM 737 CZ2 TRP A 52 -1.387 27.479 11.936 1.00 0.00 C ATOM 738 CZ3 TRP A 52 -2.870 25.809 12.853 1.00 0.00 C ATOM 739 CH2 TRP A 52 -2.541 27.145 12.590 1.00 0.00 C ATOM 0 H TRP A 52 2.491 22.637 8.981 1.00 0.00 H new ATOM 0 HA TRP A 52 2.468 23.073 11.161 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -0.385 22.385 10.581 1.00 0.00 H new ATOM 0 HB3 TRP A 52 0.080 22.452 12.269 1.00 0.00 H new ATOM 0 HD1 TRP A 52 2.030 24.924 10.216 1.00 0.00 H new ATOM 0 HE1 TRP A 52 1.130 27.323 10.564 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -2.298 23.751 12.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -1.136 28.510 11.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -3.789 25.581 13.372 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -3.213 27.928 12.910 1.00 0.00 H new ATOM 750 N ARG A 53 1.067 20.213 11.966 1.00 0.00 N ATOM 751 CA ARG A 53 1.260 18.976 12.722 1.00 0.00 C ATOM 752 C ARG A 53 2.109 19.216 13.970 1.00 0.00 C ATOM 753 O ARG A 53 3.312 18.952 13.972 1.00 0.00 O ATOM 754 CB ARG A 53 1.919 17.915 11.841 1.00 0.00 C ATOM 755 CG ARG A 53 1.640 16.490 12.293 1.00 0.00 C ATOM 756 CD ARG A 53 2.633 16.037 13.350 1.00 0.00 C ATOM 757 NE ARG A 53 2.605 14.589 13.542 1.00 0.00 N ATOM 758 CZ ARG A 53 3.109 13.973 14.610 1.00 0.00 C ATOM 759 NH1 ARG A 53 3.679 14.675 15.582 1.00 0.00 N ATOM 760 NH2 ARG A 53 3.042 12.652 14.706 1.00 0.00 N ATOM 0 H ARG A 53 0.107 20.371 11.659 1.00 0.00 H new ATOM 0 HA ARG A 53 0.279 18.622 13.040 1.00 0.00 H new ATOM 0 HB2 ARG A 53 1.569 18.037 10.816 1.00 0.00 H new ATOM 0 HB3 ARG A 53 2.996 18.080 11.832 1.00 0.00 H new ATOM 0 HG2 ARG A 53 0.628 16.425 12.692 1.00 0.00 H new ATOM 0 HG3 ARG A 53 1.688 15.819 11.435 1.00 0.00 H new ATOM 0 HD2 ARG A 53 3.637 16.345 13.060 1.00 0.00 H new ATOM 0 HD3 ARG A 53 2.408 16.532 14.295 1.00 0.00 H new ATOM 0 HE ARG A 53 2.174 14.016 12.816 1.00 0.00 H new ATOM 0 HH11 ARG A 53 3.733 15.691 15.513 1.00 0.00 H new ATOM 0 HH12 ARG A 53 4.063 14.198 16.398 1.00 0.00 H new ATOM 0 HH21 ARG A 53 2.605 12.108 13.962 1.00 0.00 H new ATOM 0 HH22 ARG A 53 3.428 12.180 15.524 1.00 0.00 H new ATOM 774 N THR A 54 1.476 19.715 15.026 1.00 0.00 N ATOM 775 CA THR A 54 2.177 19.988 16.276 1.00 0.00 C ATOM 776 C THR A 54 1.217 19.954 17.460 1.00 0.00 C ATOM 777 O THR A 54 0.120 20.508 17.400 1.00 0.00 O ATOM 778 CB THR A 54 2.872 21.350 16.208 1.00 0.00 C ATOM 779 OG1 THR A 54 3.748 21.411 15.097 1.00 0.00 O ATOM 780 CG2 THR A 54 3.677 21.672 17.447 1.00 0.00 C ATOM 0 H THR A 54 0.481 19.938 15.042 1.00 0.00 H new ATOM 0 HA THR A 54 2.927 19.210 16.419 1.00 0.00 H new ATOM 0 HB THR A 54 2.069 22.081 16.117 1.00 0.00 H new ATOM 0 HG1 THR A 54 4.181 22.290 15.070 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.143 22.651 17.334 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.019 21.682 18.316 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.450 20.916 17.586 1.00 0.00 H new ATOM 788 N PHE A 55 1.640 19.299 18.537 1.00 0.00 N ATOM 789 CA PHE A 55 0.819 19.192 19.737 1.00 0.00 C ATOM 790 C PHE A 55 0.544 20.570 20.332 1.00 0.00 C ATOM 791 O PHE A 55 1.463 21.262 20.770 1.00 0.00 O ATOM 792 CB PHE A 55 1.505 18.302 20.775 1.00 0.00 C ATOM 793 CG PHE A 55 2.868 18.788 21.183 1.00 0.00 C ATOM 794 CD1 PHE A 55 3.993 18.420 20.463 1.00 0.00 C ATOM 795 CD2 PHE A 55 3.023 19.612 22.286 1.00 0.00 C ATOM 796 CE1 PHE A 55 5.248 18.865 20.834 1.00 0.00 C ATOM 797 CE2 PHE A 55 4.275 20.061 22.662 1.00 0.00 C ATOM 798 CZ PHE A 55 5.388 19.686 21.936 1.00 0.00 C ATOM 0 H PHE A 55 2.546 18.835 18.603 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.132 18.740 19.456 1.00 0.00 H new ATOM 0 HB2 PHE A 55 0.872 18.238 21.660 1.00 0.00 H new ATOM 0 HB3 PHE A 55 1.594 17.293 20.373 1.00 0.00 H new ATOM 0 HD1 PHE A 55 3.888 17.778 19.601 1.00 0.00 H new ATOM 0 HD2 PHE A 55 2.156 19.907 22.858 1.00 0.00 H new ATOM 0 HE1 PHE A 55 6.117 18.572 20.264 1.00 0.00 H new ATOM 0 HE2 PHE A 55 4.383 20.704 23.523 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.367 20.034 22.230 1.00 0.00 H new ATOM 808 N SER A 56 -0.726 20.962 20.342 1.00 0.00 N ATOM 809 CA SER A 56 -1.124 22.258 20.882 1.00 0.00 C ATOM 810 C SER A 56 -0.507 23.396 20.075 1.00 0.00 C ATOM 811 O SER A 56 0.649 23.319 19.657 1.00 0.00 O ATOM 812 CB SER A 56 -0.707 22.374 22.349 1.00 0.00 C ATOM 813 OG SER A 56 -1.132 21.244 23.092 1.00 0.00 O ATOM 0 H SER A 56 -1.498 20.401 19.982 1.00 0.00 H new ATOM 0 HA SER A 56 -2.209 22.334 20.813 1.00 0.00 H new ATOM 0 HB2 SER A 56 0.377 22.470 22.416 1.00 0.00 H new ATOM 0 HB3 SER A 56 -1.134 23.279 22.781 1.00 0.00 H new ATOM 0 HG SER A 56 -0.852 21.342 24.026 1.00 0.00 H new ATOM 819 N ASN A 57 -1.285 24.451 19.858 1.00 0.00 N ATOM 820 CA ASN A 57 -0.814 25.605 19.100 1.00 0.00 C ATOM 821 C ASN A 57 0.377 26.260 19.791 1.00 0.00 C ATOM 822 O ASN A 57 0.376 26.446 21.008 1.00 0.00 O ATOM 823 CB ASN A 57 -1.945 26.622 18.927 1.00 0.00 C ATOM 824 CG ASN A 57 -1.997 27.194 17.524 1.00 0.00 C ATOM 825 OD1 ASN A 57 -1.319 26.709 16.618 1.00 0.00 O ATOM 826 ND2 ASN A 57 -2.805 28.230 17.336 1.00 0.00 N ATOM 0 H ASN A 57 -2.244 24.531 20.196 1.00 0.00 H new ATOM 0 HA ASN A 57 -0.493 25.259 18.117 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -2.898 26.145 19.158 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -1.813 27.433 19.643 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -2.882 28.656 16.412 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -3.349 28.600 18.115 1.00 0.00 H new ATOM 833 N ASP A 58 1.392 26.608 19.007 1.00 0.00 N ATOM 834 CA ASP A 58 2.590 27.242 19.544 1.00 0.00 C ATOM 835 C ASP A 58 2.336 28.715 19.849 1.00 0.00 C ATOM 836 O ASP A 58 2.349 29.130 21.008 1.00 0.00 O ATOM 837 CB ASP A 58 3.751 27.107 18.556 1.00 0.00 C ATOM 838 CG ASP A 58 5.100 27.109 19.246 1.00 0.00 C ATOM 839 OD1 ASP A 58 5.498 28.172 19.768 1.00 0.00 O ATOM 840 OD2 ASP A 58 5.760 26.049 19.263 1.00 0.00 O ATOM 0 H ASP A 58 1.409 26.462 17.998 1.00 0.00 H new ATOM 0 HA ASP A 58 2.852 26.737 20.474 1.00 0.00 H new ATOM 0 HB2 ASP A 58 3.637 26.183 17.990 1.00 0.00 H new ATOM 0 HB3 ASP A 58 3.712 27.927 17.839 1.00 0.00 H new ATOM 845 N LYS A 59 2.104 29.501 18.802 1.00 0.00 N ATOM 846 CA LYS A 59 1.847 30.927 18.959 1.00 0.00 C ATOM 847 C LYS A 59 0.373 31.183 19.259 1.00 0.00 C ATOM 848 O LYS A 59 -0.311 30.335 19.832 1.00 0.00 O ATOM 849 CB LYS A 59 2.266 31.683 17.695 1.00 0.00 C ATOM 850 CG LYS A 59 3.511 32.534 17.881 1.00 0.00 C ATOM 851 CD LYS A 59 4.305 32.648 16.589 1.00 0.00 C ATOM 852 CE LYS A 59 5.302 31.509 16.444 1.00 0.00 C ATOM 853 NZ LYS A 59 5.329 30.967 15.058 1.00 0.00 N ATOM 0 H LYS A 59 2.089 29.174 17.836 1.00 0.00 H new ATOM 0 HA LYS A 59 2.437 31.289 19.801 1.00 0.00 H new ATOM 0 HB2 LYS A 59 2.443 30.965 16.894 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.443 32.322 17.374 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.225 33.529 18.223 1.00 0.00 H new ATOM 0 HG3 LYS A 59 4.139 32.098 18.658 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.622 32.645 15.740 1.00 0.00 H new ATOM 0 HD3 LYS A 59 4.834 33.601 16.569 1.00 0.00 H new ATOM 0 HE2 LYS A 59 6.297 31.861 16.715 1.00 0.00 H new ATOM 0 HE3 LYS A 59 5.045 30.711 17.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 6.021 30.193 15.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.386 30.607 14.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 5.599 31.722 14.395 1.00 0.00 H new