USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=8 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 57 ASN : amide:sc= -0.105 X(o=-0.11,f=-0.41) USER MOD Set 1.2: A 59 LYS NZ :NH3+ -147:sc=-0.00728 (180deg=-0.279) USER MOD Set 2.1: A 18 HIS :FLIP no HD1:sc= -45! C(o=-54!,f=-47!) USER MOD Set 2.2: A 37 CYS SG : rot 180:sc= -1.71 USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.959 USER MOD Single : A 17 ASN : amide:sc= -0.0152 X(o=-0.015,f=0) 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= -0.143 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 144 N ARG A 12 -4.732 -3.224 -2.992 1.00 0.00 N ATOM 145 CA ARG A 12 -5.555 -4.406 -2.765 1.00 0.00 C ATOM 146 C ARG A 12 -5.560 -4.794 -1.289 1.00 0.00 C ATOM 147 O ARG A 12 -4.506 -4.890 -0.658 1.00 0.00 O ATOM 148 CB ARG A 12 -5.047 -5.577 -3.608 1.00 0.00 C ATOM 149 CG ARG A 12 -5.492 -5.520 -5.060 1.00 0.00 C ATOM 150 CD ARG A 12 -4.530 -4.702 -5.906 1.00 0.00 C ATOM 151 NE ARG A 12 -3.231 -5.357 -6.047 1.00 0.00 N ATOM 152 CZ ARG A 12 -2.857 -6.061 -7.115 1.00 0.00 C ATOM 153 NH1 ARG A 12 -3.684 -6.225 -8.141 1.00 0.00 N ATOM 154 NH2 ARG A 12 -1.650 -6.609 -7.156 1.00 0.00 N ATOM 0 HA ARG A 12 -6.576 -4.167 -3.063 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.958 -5.595 -3.571 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.396 -6.510 -3.166 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.561 -6.531 -5.461 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.490 -5.085 -5.119 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.963 -4.540 -6.893 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.394 -3.720 -5.453 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.567 -5.270 -5.278 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.616 -5.810 -8.117 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.388 -6.766 -8.954 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -1.010 -6.491 -6.371 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.362 -7.148 -7.973 1.00 0.00 H new ATOM 168 N VAL A 13 -6.751 -5.019 -0.742 1.00 0.00 N ATOM 169 CA VAL A 13 -6.891 -5.400 0.658 1.00 0.00 C ATOM 170 C VAL A 13 -6.410 -6.830 0.884 1.00 0.00 C ATOM 171 O VAL A 13 -6.865 -7.761 0.220 1.00 0.00 O ATOM 172 CB VAL A 13 -8.349 -5.274 1.138 1.00 0.00 C ATOM 173 CG1 VAL A 13 -8.718 -3.813 1.333 1.00 0.00 C ATOM 174 CG2 VAL A 13 -9.298 -5.945 0.156 1.00 0.00 C ATOM 0 H VAL A 13 -7.633 -4.944 -1.248 1.00 0.00 H new ATOM 0 HA VAL A 13 -6.273 -4.714 1.236 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.442 -5.782 2.098 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -9.751 -3.741 1.672 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -8.059 -3.368 2.079 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -8.608 -3.281 0.388 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -10.323 -5.845 0.514 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -9.207 -5.470 -0.821 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -9.046 -7.002 0.070 1.00 0.00 H new ATOM 184 N THR A 14 -5.467 -6.995 1.810 1.00 0.00 N ATOM 185 CA THR A 14 -4.903 -8.310 2.109 1.00 0.00 C ATOM 186 C THR A 14 -4.335 -8.929 0.836 1.00 0.00 C ATOM 187 O THR A 14 -4.463 -8.357 -0.246 1.00 0.00 O ATOM 188 CB THR A 14 -5.957 -9.234 2.729 1.00 0.00 C ATOM 189 OG1 THR A 14 -7.241 -8.632 2.699 1.00 0.00 O ATOM 190 CG2 THR A 14 -5.658 -9.598 4.168 1.00 0.00 C ATOM 0 H THR A 14 -5.077 -6.234 2.366 1.00 0.00 H new ATOM 0 HA THR A 14 -4.100 -8.185 2.836 1.00 0.00 H new ATOM 0 HB THR A 14 -5.934 -10.141 2.124 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.897 -9.241 3.098 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.442 -10.254 4.548 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.698 -10.111 4.222 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.619 -8.692 4.772 1.00 0.00 H new ATOM 198 N CYS A 15 -3.679 -10.077 0.963 1.00 0.00 N ATOM 199 CA CYS A 15 -3.075 -10.711 -0.201 1.00 0.00 C ATOM 200 C CYS A 15 -4.071 -11.502 -1.038 1.00 0.00 C ATOM 201 O CYS A 15 -4.837 -12.312 -0.517 1.00 0.00 O ATOM 202 CB CYS A 15 -1.905 -11.604 0.186 1.00 0.00 C ATOM 203 SG CYS A 15 -0.491 -11.386 -0.937 1.00 0.00 S ATOM 0 H CYS A 15 -3.553 -10.579 1.842 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.708 -9.890 -0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.597 -11.378 1.207 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.223 -12.646 0.172 1.00 0.00 H new ATOM 208 N PRO A 16 -4.041 -11.290 -2.374 1.00 0.00 N ATOM 209 CA PRO A 16 -4.912 -12.001 -3.306 1.00 0.00 C ATOM 210 C PRO A 16 -4.510 -13.466 -3.432 1.00 0.00 C ATOM 211 O PRO A 16 -5.205 -14.260 -4.068 1.00 0.00 O ATOM 212 CB PRO A 16 -4.698 -11.267 -4.630 1.00 0.00 C ATOM 213 CG PRO A 16 -3.322 -10.713 -4.527 1.00 0.00 C ATOM 214 CD PRO A 16 -3.131 -10.361 -3.078 1.00 0.00 C ATOM 0 HA PRO A 16 -5.953 -12.007 -2.983 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.791 -11.944 -5.479 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.435 -10.476 -4.770 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.581 -11.443 -4.853 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.205 -9.835 -5.162 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -2.096 -10.498 -2.765 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -3.388 -9.320 -2.880 1.00 0.00 H new ATOM 222 N ASN A 17 -3.403 -13.829 -2.779 1.00 0.00 N ATOM 223 CA ASN A 17 -2.919 -15.202 -2.766 1.00 0.00 C ATOM 224 C ASN A 17 -2.900 -15.710 -1.326 1.00 0.00 C ATOM 225 O ASN A 17 -2.916 -16.913 -1.074 1.00 0.00 O ATOM 226 CB ASN A 17 -1.519 -15.290 -3.378 1.00 0.00 C ATOM 227 CG ASN A 17 -1.419 -16.362 -4.446 1.00 0.00 C ATOM 228 OD1 ASN A 17 -1.062 -16.084 -5.589 1.00 0.00 O ATOM 229 ND2 ASN A 17 -1.738 -17.598 -4.076 1.00 0.00 N ATOM 0 H ASN A 17 -2.823 -13.179 -2.248 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.586 -15.822 -3.365 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.253 -14.325 -3.810 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.794 -15.497 -2.591 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.691 -18.361 -4.752 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -2.029 -17.784 -3.116 1.00 0.00 H new ATOM 236 N HIS A 18 -2.993 -14.785 -0.382 1.00 0.00 N ATOM 237 CA HIS A 18 -3.092 -15.142 1.012 1.00 0.00 C ATOM 238 C HIS A 18 -4.045 -14.195 1.695 1.00 0.00 C ATOM 239 O HIS A 18 -3.647 -13.176 2.274 1.00 0.00 O ATOM 240 CB HIS A 18 -1.774 -15.175 1.770 1.00 0.00 C ATOM 241 CG HIS A 18 -0.647 -14.496 1.138 1.00 0.00 C ATOM 242 ND1 HIS A 18 0.218 -13.646 1.709 1.00 0.00 N flip ATOM 243 CD2 HIS A 18 -0.352 -14.591 -0.174 1.00 0.00 C flip ATOM 244 CE1 HIS A 18 1.062 -13.217 0.733 1.00 0.00 C flip ATOM 245 NE2 HIS A 18 0.670 -13.811 -0.387 1.00 0.00 N flip ATOM 0 H HIS A 18 -3.001 -13.781 -0.564 1.00 0.00 H new ATOM 0 HA HIS A 18 -3.456 -16.169 1.030 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.933 -14.731 2.753 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.498 -16.217 1.932 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.864 -15.197 -0.907 1.00 0.00 H new ATOM 0 HE1 HIS A 18 1.887 -12.530 0.847 1.00 0.00 H new ATOM 0 HE2 HIS A 18 1.111 -13.675 -1.296 1.00 0.00 H new ATOM 253 N PRO A 19 -5.332 -14.562 1.673 1.00 0.00 N ATOM 254 CA PRO A 19 -6.399 -13.809 2.326 1.00 0.00 C ATOM 255 C PRO A 19 -6.300 -14.009 3.819 1.00 0.00 C ATOM 256 O PRO A 19 -7.277 -14.315 4.502 1.00 0.00 O ATOM 257 CB PRO A 19 -7.661 -14.466 1.784 1.00 0.00 C ATOM 258 CG PRO A 19 -7.240 -15.875 1.564 1.00 0.00 C ATOM 259 CD PRO A 19 -5.841 -15.793 1.049 1.00 0.00 C ATOM 0 HA PRO A 19 -6.367 -12.735 2.141 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -8.487 -14.398 2.492 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -7.995 -13.996 0.859 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -7.285 -16.448 2.490 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -7.894 -16.374 0.848 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.253 -16.665 1.337 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -5.814 -15.735 -0.039 1.00 0.00 H new ATOM 267 N ASP A 20 -5.089 -13.840 4.300 1.00 0.00 N ATOM 268 CA ASP A 20 -4.774 -13.996 5.690 1.00 0.00 C ATOM 269 C ASP A 20 -3.499 -13.219 5.981 1.00 0.00 C ATOM 270 O ASP A 20 -3.461 -12.377 6.878 1.00 0.00 O ATOM 271 CB ASP A 20 -4.592 -15.473 6.045 1.00 0.00 C ATOM 272 CG ASP A 20 -5.839 -16.074 6.664 1.00 0.00 C ATOM 273 OD1 ASP A 20 -6.433 -15.427 7.551 1.00 0.00 O ATOM 274 OD2 ASP A 20 -6.222 -17.193 6.262 1.00 0.00 O ATOM 0 H ASP A 20 -4.288 -13.586 3.722 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.594 -13.612 6.297 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.330 -16.031 5.146 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.758 -15.577 6.739 1.00 0.00 H new ATOM 279 N ALA A 21 -2.456 -13.497 5.196 1.00 0.00 N ATOM 280 CA ALA A 21 -1.185 -12.806 5.363 1.00 0.00 C ATOM 281 C ALA A 21 -1.275 -11.377 4.817 1.00 0.00 C ATOM 282 O ALA A 21 -1.302 -11.137 3.608 1.00 0.00 O ATOM 283 CB ALA A 21 -0.042 -13.583 4.737 1.00 0.00 C ATOM 0 H ALA A 21 -2.470 -14.189 4.447 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.970 -12.741 6.430 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.891 -13.037 4.881 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.034 -14.562 5.209 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.228 -13.708 3.670 1.00 0.00 H new ATOM 289 N ILE A 22 -1.383 -10.475 5.774 1.00 0.00 N ATOM 290 CA ILE A 22 -1.540 -9.049 5.507 1.00 0.00 C ATOM 291 C ILE A 22 -0.259 -8.382 4.970 1.00 0.00 C ATOM 292 O ILE A 22 0.695 -8.169 5.717 1.00 0.00 O ATOM 293 CB ILE A 22 -2.005 -8.289 6.763 1.00 0.00 C ATOM 294 CG1 ILE A 22 -3.178 -9.009 7.430 1.00 0.00 C ATOM 295 CG2 ILE A 22 -2.399 -6.874 6.388 1.00 0.00 C ATOM 296 CD1 ILE A 22 -3.213 -8.839 8.934 1.00 0.00 C ATOM 0 H ILE A 22 -1.365 -10.708 6.767 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.302 -8.988 4.730 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.181 -8.254 7.476 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.111 -8.635 7.008 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.124 -10.072 7.193 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -2.727 -6.339 7.279 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -1.542 -6.361 5.952 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.212 -6.903 5.662 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -4.070 -9.375 9.341 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.296 -9.239 9.367 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.298 -7.780 9.179 1.00 0.00 H new ATOM 308 N LEU A 23 -0.263 -8.026 3.672 1.00 0.00 N ATOM 309 CA LEU A 23 0.881 -7.353 3.048 1.00 0.00 C ATOM 310 C LEU A 23 1.360 -6.183 3.909 1.00 0.00 C ATOM 311 O LEU A 23 0.563 -5.441 4.456 1.00 0.00 O ATOM 312 CB LEU A 23 0.500 -6.797 1.665 1.00 0.00 C ATOM 313 CG LEU A 23 0.591 -7.779 0.497 1.00 0.00 C ATOM 314 CD1 LEU A 23 -0.787 -8.308 0.130 1.00 0.00 C ATOM 315 CD2 LEU A 23 1.251 -7.123 -0.708 1.00 0.00 C ATOM 0 H LEU A 23 -1.046 -8.195 3.040 1.00 0.00 H new ATOM 0 HA LEU A 23 1.674 -8.094 2.949 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -0.521 -6.419 1.717 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.145 -5.945 1.448 1.00 0.00 H new ATOM 0 HG LEU A 23 1.209 -8.621 0.809 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.699 -9.005 -0.703 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.220 -8.821 0.988 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -1.431 -7.477 -0.158 1.00 0.00 H new ATOM 0 HD21 LEU A 23 1.306 -7.839 -1.528 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.663 -6.259 -1.019 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.257 -6.800 -0.441 1.00 0.00 H new ATOM 327 N VAL A 24 2.658 -6.018 4.034 1.00 0.00 N ATOM 328 CA VAL A 24 3.174 -4.920 4.833 1.00 0.00 C ATOM 329 C VAL A 24 3.398 -3.704 3.988 1.00 0.00 C ATOM 330 O VAL A 24 3.751 -3.791 2.816 1.00 0.00 O ATOM 331 CB VAL A 24 4.451 -5.278 5.569 1.00 0.00 C ATOM 332 CG1 VAL A 24 4.814 -4.202 6.582 1.00 0.00 C ATOM 333 CG2 VAL A 24 4.253 -6.618 6.239 1.00 0.00 C ATOM 0 H VAL A 24 3.366 -6.614 3.604 1.00 0.00 H new ATOM 0 HA VAL A 24 2.414 -4.705 5.584 1.00 0.00 H new ATOM 0 HB VAL A 24 5.280 -5.342 4.865 1.00 0.00 H new ATOM 0 HG11 VAL A 24 5.733 -4.482 7.097 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.961 -3.252 6.067 1.00 0.00 H new ATOM 0 HG13 VAL A 24 4.008 -4.100 7.309 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.161 -6.895 6.775 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.422 -6.554 6.942 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.033 -7.373 5.484 1.00 0.00 H new ATOM 343 N GLU A 25 3.169 -2.576 4.601 1.00 0.00 N ATOM 344 CA GLU A 25 3.306 -1.319 3.934 1.00 0.00 C ATOM 345 C GLU A 25 4.760 -0.987 3.696 1.00 0.00 C ATOM 346 O GLU A 25 5.369 -0.321 4.509 1.00 0.00 O ATOM 347 CB GLU A 25 2.636 -0.209 4.752 1.00 0.00 C ATOM 348 CG GLU A 25 1.516 0.498 4.007 1.00 0.00 C ATOM 349 CD GLU A 25 2.030 1.438 2.933 1.00 0.00 C ATOM 350 OE1 GLU A 25 3.065 2.096 3.167 1.00 0.00 O ATOM 351 OE2 GLU A 25 1.396 1.516 1.860 1.00 0.00 O ATOM 0 H GLU A 25 2.882 -2.506 5.577 1.00 0.00 H new ATOM 0 HA GLU A 25 2.812 -1.393 2.965 1.00 0.00 H new ATOM 0 HB2 GLU A 25 2.237 -0.636 5.672 1.00 0.00 H new ATOM 0 HB3 GLU A 25 3.389 0.524 5.041 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.862 -0.246 3.551 1.00 0.00 H new ATOM 0 HG3 GLU A 25 0.911 1.061 4.718 1.00 0.00 H new ATOM 358 N ASP A 26 5.310 -1.481 2.587 1.00 0.00 N ATOM 359 CA ASP A 26 6.704 -1.221 2.214 1.00 0.00 C ATOM 360 C ASP A 26 7.592 -2.461 2.220 1.00 0.00 C ATOM 361 O ASP A 26 8.007 -2.939 3.274 1.00 0.00 O ATOM 362 CB ASP A 26 7.341 -0.139 3.096 1.00 0.00 C ATOM 363 CG ASP A 26 8.708 0.283 2.599 1.00 0.00 C ATOM 364 OD1 ASP A 26 9.691 -0.421 2.907 1.00 0.00 O ATOM 365 OD2 ASP A 26 8.795 1.315 1.901 1.00 0.00 O ATOM 0 H ASP A 26 4.807 -2.070 1.924 1.00 0.00 H new ATOM 0 HA ASP A 26 6.646 -0.868 1.184 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.685 0.731 3.129 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.428 -0.511 4.117 1.00 0.00 H new ATOM 370 N TYR A 27 7.905 -2.955 1.020 1.00 0.00 N ATOM 371 CA TYR A 27 8.778 -4.116 0.866 1.00 0.00 C ATOM 372 C TYR A 27 10.231 -3.675 0.849 1.00 0.00 C ATOM 373 O TYR A 27 10.659 -2.961 -0.058 1.00 0.00 O ATOM 374 CB TYR A 27 8.454 -4.886 -0.426 1.00 0.00 C ATOM 375 CG TYR A 27 9.459 -4.708 -1.549 1.00 0.00 C ATOM 376 CD1 TYR A 27 9.399 -3.604 -2.386 1.00 0.00 C ATOM 377 CD2 TYR A 27 10.465 -5.641 -1.767 1.00 0.00 C ATOM 378 CE1 TYR A 27 10.309 -3.433 -3.411 1.00 0.00 C ATOM 379 CE2 TYR A 27 11.381 -5.478 -2.789 1.00 0.00 C ATOM 380 CZ TYR A 27 11.298 -4.372 -3.609 1.00 0.00 C ATOM 381 OH TYR A 27 12.206 -4.204 -4.629 1.00 0.00 O ATOM 0 H TYR A 27 7.565 -2.567 0.140 1.00 0.00 H new ATOM 0 HA TYR A 27 8.609 -4.781 1.713 1.00 0.00 H new ATOM 0 HB2 TYR A 27 8.381 -5.948 -0.190 1.00 0.00 H new ATOM 0 HB3 TYR A 27 7.474 -4.570 -0.783 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.627 -2.864 -2.234 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.532 -6.508 -1.127 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.246 -2.568 -4.054 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.157 -6.212 -2.945 1.00 0.00 H new ATOM 0 HH TYR A 27 12.837 -4.953 -4.632 1.00 0.00 H new ATOM 391 N ARG A 28 10.991 -4.100 1.855 1.00 0.00 N ATOM 392 CA ARG A 28 12.407 -3.750 1.950 1.00 0.00 C ATOM 393 C ARG A 28 12.665 -2.344 1.408 1.00 0.00 C ATOM 394 O ARG A 28 13.646 -2.111 0.703 1.00 0.00 O ATOM 395 CB ARG A 28 13.244 -4.766 1.175 1.00 0.00 C ATOM 396 CG ARG A 28 13.027 -6.204 1.621 1.00 0.00 C ATOM 397 CD ARG A 28 14.037 -7.142 0.981 1.00 0.00 C ATOM 398 NE ARG A 28 13.737 -7.387 -0.430 1.00 0.00 N ATOM 399 CZ ARG A 28 14.644 -7.352 -1.408 1.00 0.00 C ATOM 400 NH1 ARG A 28 15.918 -7.088 -1.141 1.00 0.00 N ATOM 401 NH2 ARG A 28 14.275 -7.589 -2.659 1.00 0.00 N ATOM 0 H ARG A 28 10.651 -4.687 2.616 1.00 0.00 H new ATOM 0 HA ARG A 28 12.693 -3.767 3.002 1.00 0.00 H new ATOM 0 HB2 ARG A 28 13.008 -4.684 0.114 1.00 0.00 H new ATOM 0 HB3 ARG A 28 14.299 -4.515 1.287 1.00 0.00 H new ATOM 0 HG2 ARG A 28 13.108 -6.266 2.706 1.00 0.00 H new ATOM 0 HG3 ARG A 28 12.017 -6.520 1.358 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.036 -6.716 1.071 1.00 0.00 H new ATOM 0 HD3 ARG A 28 14.045 -8.089 1.520 1.00 0.00 H new ATOM 0 HE ARG A 28 12.772 -7.598 -0.682 1.00 0.00 H new ATOM 0 HH11 ARG A 28 16.211 -6.910 -0.181 1.00 0.00 H new ATOM 0 HH12 ARG A 28 16.603 -7.064 -1.896 1.00 0.00 H new ATOM 0 HH21 ARG A 28 13.300 -7.798 -2.872 1.00 0.00 H new ATOM 0 HH22 ARG A 28 14.967 -7.563 -3.408 1.00 0.00 H new ATOM 415 N ALA A 29 11.759 -1.420 1.735 1.00 0.00 N ATOM 416 CA ALA A 29 11.846 -0.028 1.284 1.00 0.00 C ATOM 417 C ALA A 29 11.061 0.171 -0.011 1.00 0.00 C ATOM 418 O ALA A 29 11.519 0.856 -0.925 1.00 0.00 O ATOM 419 CB ALA A 29 13.296 0.408 1.102 1.00 0.00 C ATOM 0 H ALA A 29 10.945 -1.614 2.319 1.00 0.00 H new ATOM 0 HA ALA A 29 11.403 0.598 2.058 1.00 0.00 H new ATOM 0 HB1 ALA A 29 13.325 1.445 0.767 1.00 0.00 H new ATOM 0 HB2 ALA A 29 13.825 0.318 2.051 1.00 0.00 H new ATOM 0 HB3 ALA A 29 13.776 -0.227 0.358 1.00 0.00 H new ATOM 425 N GLY A 30 9.876 -0.432 -0.082 1.00 0.00 N ATOM 426 CA GLY A 30 9.050 -0.306 -1.270 1.00 0.00 C ATOM 427 C GLY A 30 7.571 -0.145 -0.955 1.00 0.00 C ATOM 428 O GLY A 30 7.190 0.703 -0.148 1.00 0.00 O ATOM 0 H GLY A 30 9.475 -1.004 0.661 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.387 0.553 -1.850 1.00 0.00 H new ATOM 0 HA3 GLY A 30 9.188 -1.187 -1.896 1.00 0.00 H new ATOM 432 N ASP A 31 6.739 -0.962 -1.602 1.00 0.00 N ATOM 433 CA ASP A 31 5.291 -0.919 -1.397 1.00 0.00 C ATOM 434 C ASP A 31 4.826 -2.113 -0.576 1.00 0.00 C ATOM 435 O ASP A 31 5.621 -2.760 0.102 1.00 0.00 O ATOM 436 CB ASP A 31 4.554 -0.860 -2.741 1.00 0.00 C ATOM 437 CG ASP A 31 5.283 -0.014 -3.768 1.00 0.00 C ATOM 438 OD1 ASP A 31 6.150 -0.559 -4.482 1.00 0.00 O ATOM 439 OD2 ASP A 31 4.987 1.196 -3.855 1.00 0.00 O ATOM 0 H ASP A 31 7.045 -1.664 -2.275 1.00 0.00 H new ATOM 0 HA ASP A 31 5.053 -0.013 -0.840 1.00 0.00 H new ATOM 0 HB2 ASP A 31 4.432 -1.871 -3.129 1.00 0.00 H new ATOM 0 HB3 ASP A 31 3.554 -0.455 -2.586 1.00 0.00 H new ATOM 444 N MET A 32 3.532 -2.384 -0.612 1.00 0.00 N ATOM 445 CA MET A 32 2.945 -3.472 0.153 1.00 0.00 C ATOM 446 C MET A 32 3.562 -4.832 -0.170 1.00 0.00 C ATOM 447 O MET A 32 3.360 -5.381 -1.242 1.00 0.00 O ATOM 448 CB MET A 32 1.456 -3.503 -0.115 1.00 0.00 C ATOM 449 CG MET A 32 0.724 -2.287 0.430 1.00 0.00 C ATOM 450 SD MET A 32 -0.834 -1.972 -0.419 1.00 0.00 S ATOM 451 CE MET A 32 -1.199 -0.310 0.143 1.00 0.00 C ATOM 0 H MET A 32 2.860 -1.858 -1.171 1.00 0.00 H new ATOM 0 HA MET A 32 3.148 -3.285 1.207 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.288 -3.568 -1.190 1.00 0.00 H new ATOM 0 HB3 MET A 32 1.032 -4.404 0.329 1.00 0.00 H new ATOM 0 HG2 MET A 32 0.531 -2.431 1.493 1.00 0.00 H new ATOM 0 HG3 MET A 32 1.366 -1.411 0.339 1.00 0.00 H new ATOM 0 HE1 MET A 32 -2.137 0.026 -0.299 1.00 0.00 H new ATOM 0 HE2 MET A 32 -1.287 -0.304 1.229 1.00 0.00 H new ATOM 0 HE3 MET A 32 -0.395 0.361 -0.160 1.00 0.00 H new ATOM 461 N ILE A 33 4.336 -5.345 0.770 1.00 0.00 N ATOM 462 CA ILE A 33 5.018 -6.623 0.622 1.00 0.00 C ATOM 463 C ILE A 33 4.222 -7.736 1.264 1.00 0.00 C ATOM 464 O ILE A 33 3.936 -7.712 2.453 1.00 0.00 O ATOM 465 CB ILE A 33 6.409 -6.537 1.279 1.00 0.00 C ATOM 466 CG1 ILE A 33 7.325 -7.683 0.841 1.00 0.00 C ATOM 467 CG2 ILE A 33 6.272 -6.501 2.789 1.00 0.00 C ATOM 468 CD1 ILE A 33 6.919 -9.038 1.379 1.00 0.00 C ATOM 0 H ILE A 33 4.511 -4.886 1.664 1.00 0.00 H new ATOM 0 HA ILE A 33 5.121 -6.843 -0.441 1.00 0.00 H new ATOM 0 HB ILE A 33 6.877 -5.612 0.943 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.340 -7.726 -0.248 1.00 0.00 H new ATOM 0 HG13 ILE A 33 8.342 -7.465 1.166 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.261 -6.440 3.243 1.00 0.00 H new ATOM 0 HG22 ILE A 33 5.685 -5.630 3.080 1.00 0.00 H new ATOM 0 HG23 ILE A 33 5.771 -7.407 3.131 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.618 -9.795 1.023 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.932 -9.016 2.469 1.00 0.00 H new ATOM 0 HD13 ILE A 33 5.914 -9.281 1.033 1.00 0.00 H new ATOM 480 N CYS A 34 3.865 -8.707 0.466 1.00 0.00 N ATOM 481 CA CYS A 34 3.107 -9.829 0.948 1.00 0.00 C ATOM 482 C CYS A 34 4.045 -10.886 1.504 1.00 0.00 C ATOM 483 O CYS A 34 4.637 -11.639 0.756 1.00 0.00 O ATOM 484 CB CYS A 34 2.315 -10.343 -0.213 1.00 0.00 C ATOM 485 SG CYS A 34 0.818 -11.234 0.216 1.00 0.00 S ATOM 0 H CYS A 34 4.089 -8.742 -0.528 1.00 0.00 H new ATOM 0 HA CYS A 34 2.436 -9.547 1.760 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.047 -9.500 -0.850 1.00 0.00 H new ATOM 0 HB3 CYS A 34 2.953 -11.000 -0.804 1.00 0.00 H new ATOM 490 N PRO A 35 4.184 -10.964 2.834 1.00 0.00 N ATOM 491 CA PRO A 35 5.081 -11.918 3.488 1.00 0.00 C ATOM 492 C PRO A 35 4.976 -13.344 2.967 1.00 0.00 C ATOM 493 O PRO A 35 5.849 -14.162 3.242 1.00 0.00 O ATOM 494 CB PRO A 35 4.663 -11.866 4.969 1.00 0.00 C ATOM 495 CG PRO A 35 3.412 -11.052 5.009 1.00 0.00 C ATOM 496 CD PRO A 35 3.471 -10.143 3.818 1.00 0.00 C ATOM 0 HA PRO A 35 6.119 -11.644 3.300 1.00 0.00 H new ATOM 0 HB2 PRO A 35 4.491 -12.868 5.362 1.00 0.00 H new ATOM 0 HB3 PRO A 35 5.444 -11.414 5.580 1.00 0.00 H new ATOM 0 HG2 PRO A 35 2.530 -11.691 4.969 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.349 -10.479 5.934 1.00 0.00 H new ATOM 0 HD2 PRO A 35 2.477 -9.863 3.470 1.00 0.00 H new ATOM 0 HD3 PRO A 35 4.004 -9.218 4.038 1.00 0.00 H new ATOM 504 N GLU A 36 3.944 -13.646 2.209 1.00 0.00 N ATOM 505 CA GLU A 36 3.787 -14.995 1.688 1.00 0.00 C ATOM 506 C GLU A 36 4.244 -15.112 0.256 1.00 0.00 C ATOM 507 O GLU A 36 5.144 -15.891 -0.029 1.00 0.00 O ATOM 508 CB GLU A 36 2.359 -15.462 1.842 1.00 0.00 C ATOM 509 CG GLU A 36 2.059 -16.044 3.212 1.00 0.00 C ATOM 510 CD GLU A 36 2.215 -17.548 3.251 1.00 0.00 C ATOM 511 OE1 GLU A 36 3.368 -18.025 3.322 1.00 0.00 O ATOM 512 OE2 GLU A 36 1.184 -18.250 3.214 1.00 0.00 O ATOM 0 H GLU A 36 3.210 -12.991 1.941 1.00 0.00 H new ATOM 0 HA GLU A 36 4.431 -15.647 2.278 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.688 -14.623 1.657 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.146 -16.214 1.082 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.725 -15.594 3.948 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.041 -15.780 3.500 1.00 0.00 H new ATOM 519 N CYS A 37 3.744 -14.278 -0.641 1.00 0.00 N ATOM 520 CA CYS A 37 4.265 -14.327 -1.989 1.00 0.00 C ATOM 521 C CYS A 37 5.305 -13.241 -2.099 1.00 0.00 C ATOM 522 O CYS A 37 6.133 -13.246 -2.991 1.00 0.00 O ATOM 523 CB CYS A 37 3.202 -14.237 -3.095 1.00 0.00 C ATOM 524 SG CYS A 37 1.994 -12.907 -2.928 1.00 0.00 S ATOM 0 H CYS A 37 3.011 -13.590 -0.470 1.00 0.00 H new ATOM 0 HA CYS A 37 4.703 -15.311 -2.158 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.711 -14.120 -4.052 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.666 -15.185 -3.133 1.00 0.00 H new ATOM 0 HG CYS A 37 1.162 -12.949 -3.926 1.00 0.00 H new ATOM 529 N GLY A 38 5.242 -12.319 -1.142 1.00 0.00 N ATOM 530 CA GLY A 38 6.169 -11.217 -1.054 1.00 0.00 C ATOM 531 C GLY A 38 5.986 -10.192 -2.148 1.00 0.00 C ATOM 532 O GLY A 38 6.926 -9.501 -2.539 1.00 0.00 O ATOM 0 H GLY A 38 4.537 -12.324 -0.405 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.052 -10.730 -0.086 1.00 0.00 H new ATOM 0 HA3 GLY A 38 7.187 -11.604 -1.095 1.00 0.00 H new ATOM 536 N LEU A 39 4.763 -10.110 -2.645 1.00 0.00 N ATOM 537 CA LEU A 39 4.425 -9.186 -3.709 1.00 0.00 C ATOM 538 C LEU A 39 4.369 -7.759 -3.213 1.00 0.00 C ATOM 539 O LEU A 39 3.890 -7.491 -2.111 1.00 0.00 O ATOM 540 CB LEU A 39 3.065 -9.531 -4.322 1.00 0.00 C ATOM 541 CG LEU A 39 1.862 -8.881 -3.646 1.00 0.00 C ATOM 542 CD1 LEU A 39 1.096 -8.048 -4.649 1.00 0.00 C ATOM 543 CD2 LEU A 39 0.965 -9.915 -3.007 1.00 0.00 C ATOM 0 H LEU A 39 3.981 -10.680 -2.322 1.00 0.00 H new ATOM 0 HA LEU A 39 5.210 -9.278 -4.460 1.00 0.00 H new ATOM 0 HB2 LEU A 39 3.073 -9.238 -5.372 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.936 -10.613 -4.294 1.00 0.00 H new ATOM 0 HG LEU A 39 2.225 -8.230 -2.851 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.238 -7.587 -4.159 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.747 -7.271 -5.049 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.750 -8.685 -5.463 1.00 0.00 H new ATOM 0 HD21 LEU A 39 0.117 -9.419 -2.534 1.00 0.00 H new ATOM 0 HD22 LEU A 39 0.603 -10.604 -3.770 1.00 0.00 H new ATOM 0 HD23 LEU A 39 1.527 -10.469 -2.255 1.00 0.00 H new ATOM 555 N VAL A 40 4.871 -6.859 -4.037 1.00 0.00 N ATOM 556 CA VAL A 40 4.886 -5.459 -3.727 1.00 0.00 C ATOM 557 C VAL A 40 3.716 -4.787 -4.412 1.00 0.00 C ATOM 558 O VAL A 40 3.593 -4.836 -5.635 1.00 0.00 O ATOM 559 CB VAL A 40 6.192 -4.809 -4.186 1.00 0.00 C ATOM 560 CG1 VAL A 40 6.268 -3.382 -3.683 1.00 0.00 C ATOM 561 CG2 VAL A 40 7.380 -5.627 -3.707 1.00 0.00 C ATOM 0 H VAL A 40 5.280 -7.089 -4.943 1.00 0.00 H new ATOM 0 HA VAL A 40 4.808 -5.339 -2.646 1.00 0.00 H new ATOM 0 HB VAL A 40 6.217 -4.785 -5.275 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.202 -2.928 -4.015 1.00 0.00 H new ATOM 0 HG12 VAL A 40 5.427 -2.812 -4.078 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.230 -3.378 -2.594 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.305 -5.155 -4.040 1.00 0.00 H new ATOM 0 HG22 VAL A 40 7.370 -5.679 -2.618 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.318 -6.634 -4.119 1.00 0.00 H new ATOM 571 N VAL A 41 2.865 -4.148 -3.632 1.00 0.00 N ATOM 572 CA VAL A 41 1.718 -3.458 -4.187 1.00 0.00 C ATOM 573 C VAL A 41 1.721 -1.991 -3.771 1.00 0.00 C ATOM 574 O VAL A 41 1.810 -1.682 -2.583 1.00 0.00 O ATOM 575 CB VAL A 41 0.382 -4.070 -3.731 1.00 0.00 C ATOM 576 CG1 VAL A 41 -0.705 -3.778 -4.749 1.00 0.00 C ATOM 577 CG2 VAL A 41 0.516 -5.552 -3.543 1.00 0.00 C ATOM 0 H VAL A 41 2.946 -4.093 -2.617 1.00 0.00 H new ATOM 0 HA VAL A 41 1.803 -3.558 -5.269 1.00 0.00 H new ATOM 0 HB VAL A 41 0.108 -3.619 -2.777 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.645 -4.217 -4.414 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -0.825 -2.700 -4.854 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -0.427 -4.208 -5.711 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.439 -5.966 -3.220 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.811 -6.013 -4.485 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.274 -5.756 -2.786 1.00 0.00 H new ATOM 587 N GLY A 42 1.612 -1.089 -4.741 1.00 0.00 N ATOM 588 CA GLY A 42 1.596 0.326 -4.426 1.00 0.00 C ATOM 589 C GLY A 42 2.624 1.106 -5.213 1.00 0.00 C ATOM 590 O GLY A 42 3.505 0.525 -5.848 1.00 0.00 O ATOM 0 H GLY A 42 1.535 -1.311 -5.733 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.604 0.729 -4.630 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.781 0.460 -3.360 1.00 0.00 H new ATOM 594 N ASP A 43 2.514 2.426 -5.167 1.00 0.00 N ATOM 595 CA ASP A 43 3.441 3.292 -5.878 1.00 0.00 C ATOM 596 C ASP A 43 4.050 4.322 -4.932 1.00 0.00 C ATOM 597 O ASP A 43 3.350 5.187 -4.406 1.00 0.00 O ATOM 598 CB ASP A 43 2.727 4.000 -7.030 1.00 0.00 C ATOM 599 CG ASP A 43 3.650 4.291 -8.195 1.00 0.00 C ATOM 600 OD1 ASP A 43 4.502 3.430 -8.505 1.00 0.00 O ATOM 601 OD2 ASP A 43 3.525 5.376 -8.797 1.00 0.00 O ATOM 0 H ASP A 43 1.791 2.920 -4.644 1.00 0.00 H new ATOM 0 HA ASP A 43 4.243 2.675 -6.283 1.00 0.00 H new ATOM 0 HB2 ASP A 43 1.898 3.382 -7.374 1.00 0.00 H new ATOM 0 HB3 ASP A 43 2.299 4.935 -6.668 1.00 0.00 H new ATOM 606 N ARG A 44 5.359 4.221 -4.717 1.00 0.00 N ATOM 607 CA ARG A 44 6.059 5.144 -3.832 1.00 0.00 C ATOM 608 C ARG A 44 7.103 5.951 -4.597 1.00 0.00 C ATOM 609 O ARG A 44 8.189 6.223 -4.085 1.00 0.00 O ATOM 610 CB ARG A 44 6.723 4.380 -2.684 1.00 0.00 C ATOM 611 CG ARG A 44 7.860 3.472 -3.129 1.00 0.00 C ATOM 612 CD ARG A 44 9.053 3.574 -2.192 1.00 0.00 C ATOM 613 NE ARG A 44 10.300 3.177 -2.844 1.00 0.00 N ATOM 614 CZ ARG A 44 11.013 3.977 -3.633 1.00 0.00 C ATOM 615 NH1 ARG A 44 10.608 5.219 -3.871 1.00 0.00 N ATOM 616 NH2 ARG A 44 12.138 3.538 -4.182 1.00 0.00 N ATOM 0 H ARG A 44 5.954 3.511 -5.143 1.00 0.00 H new ATOM 0 HA ARG A 44 5.326 5.837 -3.420 1.00 0.00 H new ATOM 0 HB2 ARG A 44 7.105 5.096 -1.956 1.00 0.00 H new ATOM 0 HB3 ARG A 44 5.969 3.780 -2.175 1.00 0.00 H new ATOM 0 HG2 ARG A 44 7.511 2.440 -3.164 1.00 0.00 H new ATOM 0 HG3 ARG A 44 8.166 3.739 -4.140 1.00 0.00 H new ATOM 0 HD2 ARG A 44 9.143 4.599 -1.831 1.00 0.00 H new ATOM 0 HD3 ARG A 44 8.883 2.943 -1.320 1.00 0.00 H new ATOM 0 HE ARG A 44 10.644 2.230 -2.685 1.00 0.00 H new ATOM 0 HH11 ARG A 44 9.746 5.564 -3.448 1.00 0.00 H new ATOM 0 HH12 ARG A 44 11.159 5.828 -4.477 1.00 0.00 H new ATOM 0 HH21 ARG A 44 12.457 2.587 -4.000 1.00 0.00 H new ATOM 0 HH22 ARG A 44 12.684 4.152 -4.787 1.00 0.00 H new ATOM 630 N VAL A 45 6.767 6.331 -5.826 1.00 0.00 N ATOM 631 CA VAL A 45 7.676 7.107 -6.662 1.00 0.00 C ATOM 632 C VAL A 45 8.112 8.390 -5.956 1.00 0.00 C ATOM 633 O VAL A 45 9.178 8.935 -6.240 1.00 0.00 O ATOM 634 CB VAL A 45 7.025 7.465 -8.013 1.00 0.00 C ATOM 635 CG1 VAL A 45 5.770 8.301 -7.803 1.00 0.00 C ATOM 636 CG2 VAL A 45 8.014 8.195 -8.912 1.00 0.00 C ATOM 0 H VAL A 45 5.872 6.114 -6.265 1.00 0.00 H new ATOM 0 HA VAL A 45 8.552 6.485 -6.845 1.00 0.00 H new ATOM 0 HB VAL A 45 6.737 6.537 -8.507 1.00 0.00 H new ATOM 0 HG11 VAL A 45 5.327 8.542 -8.770 1.00 0.00 H new ATOM 0 HG12 VAL A 45 5.053 7.737 -7.206 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.030 9.223 -7.283 1.00 0.00 H new ATOM 0 HG21 VAL A 45 7.533 8.438 -9.860 1.00 0.00 H new ATOM 0 HG22 VAL A 45 8.339 9.114 -8.424 1.00 0.00 H new ATOM 0 HG23 VAL A 45 8.878 7.556 -9.096 1.00 0.00 H new ATOM 646 N ILE A 46 7.280 8.866 -5.033 1.00 0.00 N ATOM 647 CA ILE A 46 7.580 10.080 -4.285 1.00 0.00 C ATOM 648 C ILE A 46 7.457 9.836 -2.782 1.00 0.00 C ATOM 649 O ILE A 46 6.411 9.413 -2.292 1.00 0.00 O ATOM 650 CB ILE A 46 6.650 11.239 -4.710 1.00 0.00 C ATOM 651 CG1 ILE A 46 6.966 12.515 -3.909 1.00 0.00 C ATOM 652 CG2 ILE A 46 5.186 10.836 -4.571 1.00 0.00 C ATOM 653 CD1 ILE A 46 6.225 12.634 -2.589 1.00 0.00 C ATOM 0 H ILE A 46 6.393 8.428 -4.786 1.00 0.00 H new ATOM 0 HA ILE A 46 8.608 10.361 -4.511 1.00 0.00 H new ATOM 0 HB ILE A 46 6.832 11.459 -5.762 1.00 0.00 H new ATOM 0 HG12 ILE A 46 8.038 12.549 -3.713 1.00 0.00 H new ATOM 0 HG13 ILE A 46 6.727 13.383 -4.524 1.00 0.00 H new ATOM 0 HG21 ILE A 46 4.549 11.667 -4.875 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.984 9.973 -5.205 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.976 10.580 -3.533 1.00 0.00 H new ATOM 0 HD11 ILE A 46 6.510 13.563 -2.094 1.00 0.00 H new ATOM 0 HD12 ILE A 46 5.151 12.636 -2.774 1.00 0.00 H new ATOM 0 HD13 ILE A 46 6.482 11.789 -1.950 1.00 0.00 H new ATOM 665 N ASP A 47 8.542 10.096 -2.056 1.00 0.00 N ATOM 666 CA ASP A 47 8.562 9.897 -0.609 1.00 0.00 C ATOM 667 C ASP A 47 7.410 10.640 0.067 1.00 0.00 C ATOM 668 O ASP A 47 6.389 10.040 0.403 1.00 0.00 O ATOM 669 CB ASP A 47 9.904 10.360 -0.030 1.00 0.00 C ATOM 670 CG ASP A 47 9.974 10.198 1.477 1.00 0.00 C ATOM 671 OD1 ASP A 47 9.426 9.202 1.993 1.00 0.00 O ATOM 672 OD2 ASP A 47 10.579 11.068 2.139 1.00 0.00 O ATOM 0 H ASP A 47 9.418 10.445 -2.446 1.00 0.00 H new ATOM 0 HA ASP A 47 8.438 8.832 -0.412 1.00 0.00 H new ATOM 0 HB2 ASP A 47 10.711 9.790 -0.491 1.00 0.00 H new ATOM 0 HB3 ASP A 47 10.065 11.407 -0.287 1.00 0.00 H new ATOM 677 N VAL A 48 7.580 11.944 0.261 1.00 0.00 N ATOM 678 CA VAL A 48 6.552 12.763 0.894 1.00 0.00 C ATOM 679 C VAL A 48 6.990 14.222 0.974 1.00 0.00 C ATOM 680 O VAL A 48 6.773 14.895 1.983 1.00 0.00 O ATOM 681 CB VAL A 48 6.217 12.248 2.310 1.00 0.00 C ATOM 682 CG1 VAL A 48 7.434 12.339 3.221 1.00 0.00 C ATOM 683 CG2 VAL A 48 5.042 13.019 2.897 1.00 0.00 C ATOM 0 H VAL A 48 8.419 12.456 -0.011 1.00 0.00 H new ATOM 0 HA VAL A 48 5.657 12.692 0.275 1.00 0.00 H new ATOM 0 HB VAL A 48 5.932 11.199 2.233 1.00 0.00 H new ATOM 0 HG11 VAL A 48 7.174 11.971 4.213 1.00 0.00 H new ATOM 0 HG12 VAL A 48 8.242 11.734 2.810 1.00 0.00 H new ATOM 0 HG13 VAL A 48 7.758 13.377 3.293 1.00 0.00 H new ATOM 0 HG21 VAL A 48 4.821 12.641 3.895 1.00 0.00 H new ATOM 0 HG22 VAL A 48 5.295 14.077 2.957 1.00 0.00 H new ATOM 0 HG23 VAL A 48 4.168 12.891 2.259 1.00 0.00 H new ATOM 693 N GLY A 49 7.609 14.707 -0.098 1.00 0.00 N ATOM 694 CA GLY A 49 8.068 16.082 -0.132 1.00 0.00 C ATOM 695 C GLY A 49 9.071 16.385 0.964 1.00 0.00 C ATOM 696 O GLY A 49 10.262 16.108 0.818 1.00 0.00 O ATOM 0 H GLY A 49 7.801 14.171 -0.944 1.00 0.00 H new ATOM 0 HA2 GLY A 49 8.521 16.287 -1.102 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.213 16.750 -0.032 1.00 0.00 H new ATOM 700 N SER A 50 8.589 16.955 2.062 1.00 0.00 N ATOM 701 CA SER A 50 9.451 17.296 3.188 1.00 0.00 C ATOM 702 C SER A 50 8.635 17.866 4.344 1.00 0.00 C ATOM 703 O SER A 50 7.431 18.089 4.214 1.00 0.00 O ATOM 704 CB SER A 50 10.517 18.305 2.755 1.00 0.00 C ATOM 705 OG SER A 50 9.994 19.622 2.735 1.00 0.00 O ATOM 0 H SER A 50 7.606 17.191 2.197 1.00 0.00 H new ATOM 0 HA SER A 50 9.941 16.384 3.527 1.00 0.00 H new ATOM 0 HB2 SER A 50 11.366 18.258 3.437 1.00 0.00 H new ATOM 0 HB3 SER A 50 10.889 18.043 1.765 1.00 0.00 H new ATOM 0 HG SER A 50 10.695 20.248 2.457 1.00 0.00 H new ATOM 711 N GLU A 51 9.297 18.099 5.471 1.00 0.00 N ATOM 712 CA GLU A 51 8.631 18.643 6.648 1.00 0.00 C ATOM 713 C GLU A 51 9.641 19.002 7.733 1.00 0.00 C ATOM 714 O GLU A 51 9.363 18.855 8.922 1.00 0.00 O ATOM 715 CB GLU A 51 7.615 17.636 7.195 1.00 0.00 C ATOM 716 CG GLU A 51 6.553 18.263 8.082 1.00 0.00 C ATOM 717 CD GLU A 51 5.583 19.130 7.306 1.00 0.00 C ATOM 718 OE1 GLU A 51 5.194 18.732 6.188 1.00 0.00 O ATOM 719 OE2 GLU A 51 5.210 20.209 7.815 1.00 0.00 O ATOM 0 H GLU A 51 10.294 17.920 5.595 1.00 0.00 H new ATOM 0 HA GLU A 51 8.110 19.553 6.349 1.00 0.00 H new ATOM 0 HB2 GLU A 51 7.128 17.134 6.359 1.00 0.00 H new ATOM 0 HB3 GLU A 51 8.144 16.870 7.762 1.00 0.00 H new ATOM 0 HG2 GLU A 51 6.001 17.475 8.594 1.00 0.00 H new ATOM 0 HG3 GLU A 51 7.037 18.865 8.852 1.00 0.00 H new ATOM 726 N TRP A 52 10.813 19.473 7.311 1.00 0.00 N ATOM 727 CA TRP A 52 11.878 19.859 8.238 1.00 0.00 C ATOM 728 C TRP A 52 12.459 18.644 8.958 1.00 0.00 C ATOM 729 O TRP A 52 13.657 18.371 8.858 1.00 0.00 O ATOM 730 CB TRP A 52 11.364 20.882 9.258 1.00 0.00 C ATOM 731 CG TRP A 52 11.079 22.226 8.661 1.00 0.00 C ATOM 732 CD1 TRP A 52 11.480 22.685 7.438 1.00 0.00 C ATOM 733 CD2 TRP A 52 10.331 23.291 9.262 1.00 0.00 C ATOM 734 NE1 TRP A 52 11.027 23.968 7.242 1.00 0.00 N ATOM 735 CE2 TRP A 52 10.318 24.361 8.348 1.00 0.00 C ATOM 736 CE3 TRP A 52 9.669 23.441 10.484 1.00 0.00 C ATOM 737 CZ2 TRP A 52 9.671 25.564 8.618 1.00 0.00 C ATOM 738 CZ3 TRP A 52 9.028 24.636 10.753 1.00 0.00 C ATOM 739 CH2 TRP A 52 9.031 25.683 9.822 1.00 0.00 C ATOM 0 H TRP A 52 11.051 19.597 6.327 1.00 0.00 H new ATOM 0 HA TRP A 52 12.674 20.317 7.651 1.00 0.00 H new ATOM 0 HB2 TRP A 52 10.455 20.498 9.720 1.00 0.00 H new ATOM 0 HB3 TRP A 52 12.102 20.995 10.052 1.00 0.00 H new ATOM 0 HD1 TRP A 52 12.068 22.122 6.728 1.00 0.00 H new ATOM 0 HE1 TRP A 52 11.191 24.535 6.410 1.00 0.00 H new ATOM 0 HE3 TRP A 52 9.658 22.637 11.205 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 9.674 26.374 7.903 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 8.517 24.764 11.696 1.00 0.00 H new ATOM 0 HH2 TRP A 52 8.518 26.603 10.059 1.00 0.00 H new ATOM 750 N ARG A 53 11.610 17.922 9.690 1.00 0.00 N ATOM 751 CA ARG A 53 12.037 16.737 10.433 1.00 0.00 C ATOM 752 C ARG A 53 12.696 17.130 11.750 1.00 0.00 C ATOM 753 O ARG A 53 13.920 17.247 11.834 1.00 0.00 O ATOM 754 CB ARG A 53 12.996 15.881 9.600 1.00 0.00 C ATOM 755 CG ARG A 53 13.023 14.419 10.013 1.00 0.00 C ATOM 756 CD ARG A 53 14.242 14.100 10.864 1.00 0.00 C ATOM 757 NE ARG A 53 14.218 12.727 11.361 1.00 0.00 N ATOM 758 CZ ARG A 53 14.955 12.295 12.381 1.00 0.00 C ATOM 759 NH1 ARG A 53 15.775 13.125 13.015 1.00 0.00 N ATOM 760 NH2 ARG A 53 14.873 11.030 12.771 1.00 0.00 N ATOM 0 H ARG A 53 10.618 18.139 9.784 1.00 0.00 H new ATOM 0 HA ARG A 53 11.148 16.146 10.651 1.00 0.00 H new ATOM 0 HB2 ARG A 53 12.711 15.948 8.550 1.00 0.00 H new ATOM 0 HB3 ARG A 53 14.002 16.292 9.684 1.00 0.00 H new ATOM 0 HG2 ARG A 53 12.117 14.181 10.570 1.00 0.00 H new ATOM 0 HG3 ARG A 53 13.025 13.789 9.123 1.00 0.00 H new ATOM 0 HD2 ARG A 53 15.146 14.257 10.276 1.00 0.00 H new ATOM 0 HD3 ARG A 53 14.286 14.790 11.707 1.00 0.00 H new ATOM 0 HE ARG A 53 13.600 12.060 10.899 1.00 0.00 H new ATOM 0 HH11 ARG A 53 15.842 14.099 12.721 1.00 0.00 H new ATOM 0 HH12 ARG A 53 16.338 12.788 13.796 1.00 0.00 H new ATOM 0 HH21 ARG A 53 14.245 10.387 12.289 1.00 0.00 H new ATOM 0 HH22 ARG A 53 15.438 10.700 13.553 1.00 0.00 H new ATOM 774 N THR A 54 11.877 17.331 12.776 1.00 0.00 N ATOM 775 CA THR A 54 12.375 17.709 14.094 1.00 0.00 C ATOM 776 C THR A 54 11.446 17.197 15.189 1.00 0.00 C ATOM 777 O THR A 54 10.512 16.441 14.921 1.00 0.00 O ATOM 778 CB THR A 54 12.511 19.229 14.193 1.00 0.00 C ATOM 779 OG1 THR A 54 12.611 19.809 12.903 1.00 0.00 O ATOM 780 CG2 THR A 54 13.719 19.671 14.988 1.00 0.00 C ATOM 0 H THR A 54 10.863 17.238 12.720 1.00 0.00 H new ATOM 0 HA THR A 54 13.356 17.255 14.231 1.00 0.00 H new ATOM 0 HB THR A 54 11.612 19.566 14.710 1.00 0.00 H new ATOM 0 HG1 THR A 54 12.696 20.782 12.987 1.00 0.00 H new ATOM 0 HG21 THR A 54 13.756 20.760 15.019 1.00 0.00 H new ATOM 0 HG22 THR A 54 13.649 19.281 16.003 1.00 0.00 H new ATOM 0 HG23 THR A 54 14.625 19.291 14.515 1.00 0.00 H new ATOM 788 N PHE A 55 11.705 17.613 16.423 1.00 0.00 N ATOM 789 CA PHE A 55 10.890 17.195 17.559 1.00 0.00 C ATOM 790 C PHE A 55 10.013 18.342 18.052 1.00 0.00 C ATOM 791 O PHE A 55 10.458 19.185 18.831 1.00 0.00 O ATOM 792 CB PHE A 55 11.778 16.688 18.697 1.00 0.00 C ATOM 793 CG PHE A 55 13.003 17.527 18.925 1.00 0.00 C ATOM 794 CD1 PHE A 55 14.182 17.253 18.247 1.00 0.00 C ATOM 795 CD2 PHE A 55 12.977 18.587 19.816 1.00 0.00 C ATOM 796 CE1 PHE A 55 15.310 18.024 18.455 1.00 0.00 C ATOM 797 CE2 PHE A 55 14.103 19.361 20.028 1.00 0.00 C ATOM 798 CZ PHE A 55 15.271 19.078 19.346 1.00 0.00 C ATOM 0 H PHE A 55 12.473 18.240 16.663 1.00 0.00 H new ATOM 0 HA PHE A 55 10.242 16.383 17.228 1.00 0.00 H new ATOM 0 HB2 PHE A 55 11.193 16.657 19.616 1.00 0.00 H new ATOM 0 HB3 PHE A 55 12.084 15.665 18.479 1.00 0.00 H new ATOM 0 HD1 PHE A 55 14.219 16.429 17.550 1.00 0.00 H new ATOM 0 HD2 PHE A 55 12.066 18.812 20.352 1.00 0.00 H new ATOM 0 HE1 PHE A 55 16.222 17.802 17.921 1.00 0.00 H new ATOM 0 HE2 PHE A 55 14.070 20.185 20.725 1.00 0.00 H new ATOM 0 HZ PHE A 55 16.152 19.680 19.510 1.00 0.00 H new ATOM 808 N SER A 56 8.767 18.366 17.592 1.00 0.00 N ATOM 809 CA SER A 56 7.827 19.409 17.987 1.00 0.00 C ATOM 810 C SER A 56 8.337 20.786 17.577 1.00 0.00 C ATOM 811 O SER A 56 9.389 20.907 16.948 1.00 0.00 O ATOM 812 CB SER A 56 7.593 19.369 19.499 1.00 0.00 C ATOM 813 OG SER A 56 6.523 18.498 19.827 1.00 0.00 O ATOM 0 H SER A 56 8.384 17.676 16.946 1.00 0.00 H new ATOM 0 HA SER A 56 6.883 19.224 17.475 1.00 0.00 H new ATOM 0 HB2 SER A 56 8.502 19.039 20.002 1.00 0.00 H new ATOM 0 HB3 SER A 56 7.374 20.373 19.863 1.00 0.00 H new ATOM 0 HG SER A 56 6.395 18.489 20.799 1.00 0.00 H new ATOM 819 N ASN A 57 7.587 21.822 17.936 1.00 0.00 N ATOM 820 CA ASN A 57 7.963 23.192 17.605 1.00 0.00 C ATOM 821 C ASN A 57 7.812 24.104 18.817 1.00 0.00 C ATOM 822 O ASN A 57 7.616 23.636 19.939 1.00 0.00 O ATOM 823 CB ASN A 57 7.108 23.710 16.445 1.00 0.00 C ATOM 824 CG ASN A 57 7.922 23.947 15.188 1.00 0.00 C ATOM 825 OD1 ASN A 57 8.885 23.230 14.913 1.00 0.00 O ATOM 826 ND2 ASN A 57 7.539 24.958 14.417 1.00 0.00 N ATOM 0 H ASN A 57 6.714 21.739 18.457 1.00 0.00 H new ATOM 0 HA ASN A 57 9.010 23.195 17.302 1.00 0.00 H new ATOM 0 HB2 ASN A 57 6.316 22.992 16.232 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.623 24.640 16.742 1.00 0.00 H new ATOM 0 HD21 ASN A 57 8.049 25.166 13.558 1.00 0.00 H new ATOM 0 HD22 ASN A 57 6.735 25.526 14.683 1.00 0.00 H new ATOM 833 N ASP A 58 7.903 25.410 18.584 1.00 0.00 N ATOM 834 CA ASP A 58 7.776 26.389 19.658 1.00 0.00 C ATOM 835 C ASP A 58 7.269 27.724 19.120 1.00 0.00 C ATOM 836 O ASP A 58 6.372 28.336 19.697 1.00 0.00 O ATOM 837 CB ASP A 58 9.121 26.585 20.358 1.00 0.00 C ATOM 838 CG ASP A 58 8.964 27.040 21.796 1.00 0.00 C ATOM 839 OD1 ASP A 58 8.745 26.174 22.671 1.00 0.00 O ATOM 840 OD2 ASP A 58 9.058 28.260 22.048 1.00 0.00 O ATOM 0 H ASP A 58 8.064 25.814 17.662 1.00 0.00 H new ATOM 0 HA ASP A 58 7.051 26.010 20.379 1.00 0.00 H new ATOM 0 HB2 ASP A 58 9.679 25.649 20.335 1.00 0.00 H new ATOM 0 HB3 ASP A 58 9.709 27.321 19.809 1.00 0.00 H new ATOM 845 N LYS A 59 7.851 28.170 18.010 1.00 0.00 N ATOM 846 CA LYS A 59 7.460 29.433 17.395 1.00 0.00 C ATOM 847 C LYS A 59 5.973 29.433 17.050 1.00 0.00 C ATOM 848 O LYS A 59 5.574 28.976 15.978 1.00 0.00 O ATOM 849 CB LYS A 59 8.287 29.686 16.132 1.00 0.00 C ATOM 850 CG LYS A 59 9.730 30.068 16.418 1.00 0.00 C ATOM 851 CD LYS A 59 10.681 29.449 15.405 1.00 0.00 C ATOM 852 CE LYS A 59 10.791 27.943 15.589 1.00 0.00 C ATOM 853 NZ LYS A 59 10.185 27.199 14.450 1.00 0.00 N ATOM 0 H LYS A 59 8.595 27.675 17.519 1.00 0.00 H new ATOM 0 HA LYS A 59 7.649 30.232 18.112 1.00 0.00 H new ATOM 0 HB2 LYS A 59 8.273 28.789 15.513 1.00 0.00 H new ATOM 0 HB3 LYS A 59 7.817 30.481 15.553 1.00 0.00 H new ATOM 0 HG2 LYS A 59 9.831 31.153 16.398 1.00 0.00 H new ATOM 0 HG3 LYS A 59 10.002 29.741 17.422 1.00 0.00 H new ATOM 0 HD2 LYS A 59 10.332 29.668 14.396 1.00 0.00 H new ATOM 0 HD3 LYS A 59 11.667 29.902 15.507 1.00 0.00 H new ATOM 0 HE2 LYS A 59 11.840 27.665 15.687 1.00 0.00 H new ATOM 0 HE3 LYS A 59 10.296 27.653 16.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 9.772 26.310 14.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 9.441 27.779 14.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 10.919 26.987 13.744 1.00 0.00 H new