USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 342 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 48 GLN : amide:sc= -2.96 K(o=-3.5,f=-5.8!) USER MOD Set 1.2: A 52 ASN : amide:sc= -0.558 K(o=-3.5,f=-2.8) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 148:sc= -0.127 (180deg=-1.29) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= -1.21 USER MOD Single : A 31 MET CE :methyl 179:sc= -2.19! (180deg=-2.44!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -6:sc= 0.818! USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 0 X(o=0,f=-0.096) USER MOD ----------------------------------------------------------------- ATOM 117 N ALA A 9 -7.764 7.496 3.199 1.00 0.00 N ATOM 118 CA ALA A 9 -6.772 6.436 3.055 1.00 0.00 C ATOM 119 C ALA A 9 -7.288 5.116 3.615 1.00 0.00 C ATOM 120 O ALA A 9 -8.413 5.037 4.109 1.00 0.00 O ATOM 121 CB ALA A 9 -5.475 6.834 3.745 1.00 0.00 C ATOM 0 HA ALA A 9 -6.579 6.295 1.991 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.742 6.035 3.631 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.089 7.748 3.294 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.664 7.004 4.805 1.00 0.00 H new ATOM 127 N ILE A 10 -6.458 4.081 3.534 1.00 0.00 N ATOM 128 CA ILE A 10 -6.827 2.761 4.032 1.00 0.00 C ATOM 129 C ILE A 10 -5.728 2.183 4.915 1.00 0.00 C ATOM 130 O ILE A 10 -4.740 1.646 4.417 1.00 0.00 O ATOM 131 CB ILE A 10 -7.105 1.776 2.881 1.00 0.00 C ATOM 132 CG1 ILE A 10 -7.931 2.449 1.781 1.00 0.00 C ATOM 133 CG2 ILE A 10 -7.815 0.536 3.405 1.00 0.00 C ATOM 134 CD1 ILE A 10 -7.137 2.745 0.529 1.00 0.00 C ATOM 0 H ILE A 10 -5.524 4.131 3.127 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.738 2.891 4.616 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.152 1.471 2.450 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.773 1.806 1.525 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.347 3.380 2.167 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -8.005 -0.151 2.580 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.188 0.045 4.149 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.762 0.825 3.862 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.784 3.221 -0.208 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.310 3.413 0.772 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.744 1.815 0.119 1.00 0.00 H new ATOM 146 N LYS A 11 -5.903 2.295 6.227 1.00 0.00 N ATOM 147 CA LYS A 11 -4.919 1.778 7.171 1.00 0.00 C ATOM 148 C LYS A 11 -5.156 0.297 7.443 1.00 0.00 C ATOM 149 O LYS A 11 -5.929 -0.066 8.330 1.00 0.00 O ATOM 150 CB LYS A 11 -4.972 2.567 8.481 1.00 0.00 C ATOM 151 CG LYS A 11 -6.367 2.658 9.080 1.00 0.00 C ATOM 152 CD LYS A 11 -6.341 2.475 10.591 1.00 0.00 C ATOM 153 CE LYS A 11 -6.996 1.168 11.009 1.00 0.00 C ATOM 154 NZ LYS A 11 -6.190 0.444 12.030 1.00 0.00 N ATOM 0 H LYS A 11 -6.714 2.737 6.660 1.00 0.00 H new ATOM 0 HA LYS A 11 -3.930 1.894 6.728 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.305 2.099 9.205 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.595 3.574 8.304 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.805 3.626 8.838 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.006 1.898 8.632 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.309 2.494 10.942 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.856 3.309 11.068 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.990 1.371 11.408 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.128 0.532 10.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.671 -0.441 12.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.250 0.227 11.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.085 1.040 12.876 1.00 0.00 H new ATOM 168 N MET A 12 -4.482 -0.552 6.676 1.00 0.00 N ATOM 169 CA MET A 12 -4.614 -1.995 6.832 1.00 0.00 C ATOM 170 C MET A 12 -3.342 -2.595 7.425 1.00 0.00 C ATOM 171 O MET A 12 -3.292 -2.918 8.612 1.00 0.00 O ATOM 172 CB MET A 12 -4.929 -2.647 5.483 1.00 0.00 C ATOM 173 CG MET A 12 -6.261 -2.211 4.894 1.00 0.00 C ATOM 174 SD MET A 12 -7.660 -3.090 5.616 1.00 0.00 S ATOM 175 CE MET A 12 -8.209 -1.904 6.841 1.00 0.00 C ATOM 0 H MET A 12 -3.838 -0.265 5.939 1.00 0.00 H new ATOM 0 HA MET A 12 -5.437 -2.191 7.519 1.00 0.00 H new ATOM 0 HB2 MET A 12 -4.133 -2.407 4.778 1.00 0.00 H new ATOM 0 HB3 MET A 12 -4.932 -3.730 5.604 1.00 0.00 H new ATOM 0 HG2 MET A 12 -6.390 -1.140 5.050 1.00 0.00 H new ATOM 0 HG3 MET A 12 -6.249 -2.377 3.817 1.00 0.00 H new ATOM 0 HE1 MET A 12 -9.289 -1.980 6.963 1.00 0.00 H new ATOM 0 HE2 MET A 12 -7.721 -2.112 7.793 1.00 0.00 H new ATOM 0 HE3 MET A 12 -7.951 -0.897 6.513 1.00 0.00 H new ATOM 185 N ASP A 13 -2.316 -2.738 6.593 1.00 0.00 N ATOM 186 CA ASP A 13 -1.044 -3.296 7.036 1.00 0.00 C ATOM 187 C ASP A 13 -0.220 -2.247 7.779 1.00 0.00 C ATOM 188 O ASP A 13 0.210 -2.469 8.911 1.00 0.00 O ATOM 189 CB ASP A 13 -0.253 -3.831 5.841 1.00 0.00 C ATOM 190 CG ASP A 13 -0.460 -5.318 5.630 1.00 0.00 C ATOM 191 OD1 ASP A 13 0.027 -6.110 6.463 1.00 0.00 O ATOM 192 OD2 ASP A 13 -1.112 -5.690 4.631 1.00 0.00 O ATOM 0 H ASP A 13 -2.341 -2.475 5.608 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.255 -4.118 7.720 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -0.552 -3.294 4.941 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.808 -3.633 5.993 1.00 0.00 H new ATOM 197 N SER A 14 -0.007 -1.105 7.133 1.00 0.00 N ATOM 198 CA SER A 14 0.764 -0.021 7.732 1.00 0.00 C ATOM 199 C SER A 14 0.647 1.254 6.904 1.00 0.00 C ATOM 200 O SER A 14 1.594 2.035 6.809 1.00 0.00 O ATOM 201 CB SER A 14 2.235 -0.424 7.861 1.00 0.00 C ATOM 202 OG SER A 14 2.798 0.075 9.062 1.00 0.00 O ATOM 0 H SER A 14 -0.357 -0.906 6.196 1.00 0.00 H new ATOM 0 HA SER A 14 0.358 0.173 8.725 1.00 0.00 H new ATOM 0 HB2 SER A 14 2.321 -1.510 7.840 1.00 0.00 H new ATOM 0 HB3 SER A 14 2.796 -0.043 7.007 1.00 0.00 H new ATOM 0 HG SER A 14 3.737 -0.198 9.121 1.00 0.00 H new ATOM 208 N PHE A 15 -0.522 1.461 6.306 1.00 0.00 N ATOM 209 CA PHE A 15 -0.763 2.645 5.486 1.00 0.00 C ATOM 210 C PHE A 15 -1.514 3.709 6.280 1.00 0.00 C ATOM 211 O PHE A 15 -2.517 3.420 6.930 1.00 0.00 O ATOM 212 CB PHE A 15 -1.556 2.277 4.227 1.00 0.00 C ATOM 213 CG PHE A 15 -1.248 0.907 3.689 1.00 0.00 C ATOM 214 CD1 PHE A 15 -0.012 0.630 3.126 1.00 0.00 C ATOM 215 CD2 PHE A 15 -2.194 -0.103 3.747 1.00 0.00 C ATOM 216 CE1 PHE A 15 0.273 -0.629 2.630 1.00 0.00 C ATOM 217 CE2 PHE A 15 -1.916 -1.363 3.252 1.00 0.00 C ATOM 218 CZ PHE A 15 -0.681 -1.627 2.694 1.00 0.00 C ATOM 0 H PHE A 15 -1.317 0.825 6.373 1.00 0.00 H new ATOM 0 HA PHE A 15 0.204 3.050 5.188 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.621 2.337 4.450 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.350 3.015 3.452 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.737 1.406 3.074 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -3.161 0.097 4.185 1.00 0.00 H new ATOM 0 HE1 PHE A 15 1.240 -0.832 2.193 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.664 -2.140 3.302 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.461 -2.611 2.308 1.00 0.00 H new ATOM 228 N ARG A 16 -1.023 4.940 6.229 1.00 0.00 N ATOM 229 CA ARG A 16 -1.654 6.041 6.948 1.00 0.00 C ATOM 230 C ARG A 16 -1.213 7.391 6.392 1.00 0.00 C ATOM 231 O ARG A 16 -0.026 7.717 6.396 1.00 0.00 O ATOM 232 CB ARG A 16 -1.321 5.960 8.439 1.00 0.00 C ATOM 233 CG ARG A 16 -2.357 6.626 9.329 1.00 0.00 C ATOM 234 CD ARG A 16 -1.858 6.764 10.758 1.00 0.00 C ATOM 235 NE ARG A 16 -2.335 7.992 11.389 1.00 0.00 N ATOM 236 CZ ARG A 16 -1.794 8.524 12.482 1.00 0.00 C ATOM 237 NH1 ARG A 16 -0.756 7.941 13.067 1.00 0.00 N ATOM 238 NH2 ARG A 16 -2.292 9.643 12.992 1.00 0.00 N ATOM 0 H ARG A 16 -0.192 5.202 5.699 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.732 5.952 6.814 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.227 4.913 8.726 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.351 6.426 8.612 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.601 7.611 8.931 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.277 6.041 9.319 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.188 5.905 11.342 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.768 6.753 10.764 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.131 8.470 10.966 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -0.369 7.081 12.679 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -0.345 8.353 13.905 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -3.090 10.096 12.546 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -1.877 10.050 13.830 1.00 0.00 H new ATOM 252 N ASP A 17 -2.177 8.177 5.923 1.00 0.00 N ATOM 253 CA ASP A 17 -1.887 9.496 5.375 1.00 0.00 C ATOM 254 C ASP A 17 -1.977 10.563 6.462 1.00 0.00 C ATOM 255 O ASP A 17 -2.783 10.448 7.386 1.00 0.00 O ATOM 256 CB ASP A 17 -2.854 9.825 4.236 1.00 0.00 C ATOM 257 CG ASP A 17 -4.290 9.951 4.710 1.00 0.00 C ATOM 258 OD1 ASP A 17 -4.668 9.231 5.658 1.00 0.00 O ATOM 259 OD2 ASP A 17 -5.035 10.770 4.132 1.00 0.00 O ATOM 0 H ASP A 17 -3.165 7.923 5.912 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.870 9.485 4.982 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -2.548 10.758 3.762 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -2.793 9.046 3.476 1.00 0.00 H new ATOM 264 N VAL A 18 -1.149 11.599 6.355 1.00 0.00 N ATOM 265 CA VAL A 18 -1.150 12.671 7.340 1.00 0.00 C ATOM 266 C VAL A 18 -1.637 13.980 6.733 1.00 0.00 C ATOM 267 O VAL A 18 -1.458 14.227 5.539 1.00 0.00 O ATOM 268 CB VAL A 18 0.247 12.882 7.947 1.00 0.00 C ATOM 269 CG1 VAL A 18 0.180 13.841 9.125 1.00 0.00 C ATOM 270 CG2 VAL A 18 0.853 11.552 8.368 1.00 0.00 C ATOM 0 H VAL A 18 -0.473 11.717 5.600 1.00 0.00 H new ATOM 0 HA VAL A 18 -1.836 12.368 8.131 1.00 0.00 H new ATOM 0 HB VAL A 18 0.890 13.324 7.185 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.178 13.977 9.541 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.208 14.803 8.789 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -0.479 13.431 9.891 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.841 11.721 8.795 1.00 0.00 H new ATOM 0 HG22 VAL A 18 0.212 11.080 9.112 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.940 10.901 7.499 1.00 0.00 H new ATOM 371 N LYS A 24 2.786 8.316 4.341 1.00 0.00 N ATOM 372 CA LYS A 24 3.500 7.208 3.718 1.00 0.00 C ATOM 373 C LYS A 24 2.638 5.950 3.696 1.00 0.00 C ATOM 374 O LYS A 24 1.825 5.727 4.592 1.00 0.00 O ATOM 375 CB LYS A 24 4.806 6.933 4.464 1.00 0.00 C ATOM 376 CG LYS A 24 5.618 8.187 4.749 1.00 0.00 C ATOM 377 CD LYS A 24 5.145 8.884 6.016 1.00 0.00 C ATOM 378 CE LYS A 24 6.216 8.873 7.095 1.00 0.00 C ATOM 379 NZ LYS A 24 7.053 10.104 7.060 1.00 0.00 N ATOM 0 HA LYS A 24 3.729 7.487 2.690 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.579 6.435 5.407 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.412 6.243 3.877 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.671 7.924 4.849 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.539 8.872 3.905 1.00 0.00 H new ATOM 0 HD2 LYS A 24 4.871 9.913 5.785 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.247 8.392 6.389 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.744 8.783 8.074 1.00 0.00 H new ATOM 0 HE3 LYS A 24 6.852 7.998 6.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.771 10.057 7.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 7.524 10.178 6.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 6.450 10.938 7.209 1.00 0.00 H new ATOM 393 N TYR A 25 2.820 5.131 2.664 1.00 0.00 N ATOM 394 CA TYR A 25 2.055 3.896 2.527 1.00 0.00 C ATOM 395 C TYR A 25 2.968 2.725 2.174 1.00 0.00 C ATOM 396 O TYR A 25 3.516 2.661 1.074 1.00 0.00 O ATOM 397 CB TYR A 25 0.974 4.053 1.455 1.00 0.00 C ATOM 398 CG TYR A 25 0.268 5.390 1.492 1.00 0.00 C ATOM 399 CD1 TYR A 25 -0.661 5.680 2.484 1.00 0.00 C ATOM 400 CD2 TYR A 25 0.530 6.361 0.533 1.00 0.00 C ATOM 401 CE1 TYR A 25 -1.308 6.900 2.519 1.00 0.00 C ATOM 402 CE2 TYR A 25 -0.113 7.583 0.562 1.00 0.00 C ATOM 403 CZ TYR A 25 -1.031 7.848 1.556 1.00 0.00 C ATOM 404 OH TYR A 25 -1.673 9.065 1.587 1.00 0.00 O ATOM 0 H TYR A 25 3.489 5.300 1.912 1.00 0.00 H new ATOM 0 HA TYR A 25 1.579 3.688 3.485 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.427 3.919 0.473 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.237 3.260 1.577 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.881 4.940 3.239 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.248 6.157 -0.248 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -2.027 7.111 3.297 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.102 8.327 -0.190 1.00 0.00 H new ATOM 0 HH TYR A 25 -1.363 9.617 0.839 1.00 0.00 H new ATOM 414 N VAL A 26 3.123 1.800 3.115 1.00 0.00 N ATOM 415 CA VAL A 26 3.967 0.629 2.905 1.00 0.00 C ATOM 416 C VAL A 26 3.330 -0.617 3.515 1.00 0.00 C ATOM 417 O VAL A 26 2.764 -0.565 4.607 1.00 0.00 O ATOM 418 CB VAL A 26 5.372 0.834 3.505 1.00 0.00 C ATOM 419 CG1 VAL A 26 5.282 1.124 4.996 1.00 0.00 C ATOM 420 CG2 VAL A 26 6.259 -0.375 3.236 1.00 0.00 C ATOM 0 H VAL A 26 2.675 1.838 4.031 1.00 0.00 H new ATOM 0 HA VAL A 26 4.064 0.491 1.828 1.00 0.00 H new ATOM 0 HB VAL A 26 5.827 1.697 3.019 1.00 0.00 H new ATOM 0 HG11 VAL A 26 6.284 1.266 5.400 1.00 0.00 H new ATOM 0 HG12 VAL A 26 4.695 2.028 5.156 1.00 0.00 H new ATOM 0 HG13 VAL A 26 4.802 0.286 5.501 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.245 -0.206 3.669 1.00 0.00 H new ATOM 0 HG22 VAL A 26 5.812 -1.262 3.686 1.00 0.00 H new ATOM 0 HG23 VAL A 26 6.356 -0.523 2.160 1.00 0.00 H new ATOM 430 N ALA A 27 3.421 -1.735 2.800 1.00 0.00 N ATOM 431 CA ALA A 27 2.849 -2.990 3.271 1.00 0.00 C ATOM 432 C ALA A 27 3.934 -4.026 3.545 1.00 0.00 C ATOM 433 O ALA A 27 4.896 -4.148 2.787 1.00 0.00 O ATOM 434 CB ALA A 27 1.852 -3.527 2.254 1.00 0.00 C ATOM 0 H ALA A 27 3.885 -1.796 1.894 1.00 0.00 H new ATOM 0 HA ALA A 27 2.330 -2.792 4.209 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.431 -4.465 2.617 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.051 -2.801 2.111 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.358 -3.700 1.304 1.00 0.00 H new ATOM 440 N PHE A 28 3.768 -4.772 4.632 1.00 0.00 N ATOM 441 CA PHE A 28 4.728 -5.803 5.009 1.00 0.00 C ATOM 442 C PHE A 28 4.068 -7.178 5.019 1.00 0.00 C ATOM 443 O PHE A 28 3.351 -7.525 5.957 1.00 0.00 O ATOM 444 CB PHE A 28 5.322 -5.500 6.385 1.00 0.00 C ATOM 445 CG PHE A 28 5.793 -4.082 6.540 1.00 0.00 C ATOM 446 CD1 PHE A 28 4.883 -3.038 6.599 1.00 0.00 C ATOM 447 CD2 PHE A 28 7.145 -3.793 6.628 1.00 0.00 C ATOM 448 CE1 PHE A 28 5.313 -1.732 6.743 1.00 0.00 C ATOM 449 CE2 PHE A 28 7.581 -2.490 6.773 1.00 0.00 C ATOM 450 CZ PHE A 28 6.664 -1.459 6.830 1.00 0.00 C ATOM 0 H PHE A 28 2.976 -4.682 5.268 1.00 0.00 H new ATOM 0 HA PHE A 28 5.529 -5.807 4.270 1.00 0.00 H new ATOM 0 HB2 PHE A 28 4.573 -5.710 7.149 1.00 0.00 H new ATOM 0 HB3 PHE A 28 6.160 -6.174 6.566 1.00 0.00 H new ATOM 0 HD1 PHE A 28 3.826 -3.247 6.532 1.00 0.00 H new ATOM 0 HD2 PHE A 28 7.866 -4.595 6.583 1.00 0.00 H new ATOM 0 HE1 PHE A 28 4.594 -0.927 6.787 1.00 0.00 H new ATOM 0 HE2 PHE A 28 8.638 -2.278 6.842 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.003 -0.440 6.943 1.00 0.00 H new ATOM 460 N VAL A 29 4.313 -7.956 3.970 1.00 0.00 N ATOM 461 CA VAL A 29 3.737 -9.291 3.860 1.00 0.00 C ATOM 462 C VAL A 29 4.797 -10.368 4.062 1.00 0.00 C ATOM 463 O VAL A 29 5.978 -10.150 3.794 1.00 0.00 O ATOM 464 CB VAL A 29 3.059 -9.504 2.494 1.00 0.00 C ATOM 465 CG1 VAL A 29 1.688 -8.848 2.468 1.00 0.00 C ATOM 466 CG2 VAL A 29 3.933 -8.969 1.372 1.00 0.00 C ATOM 0 H VAL A 29 4.906 -7.686 3.185 1.00 0.00 H new ATOM 0 HA VAL A 29 2.985 -9.373 4.645 1.00 0.00 H new ATOM 0 HB VAL A 29 2.927 -10.575 2.341 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.226 -9.010 1.494 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.061 -9.285 3.245 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.793 -7.778 2.646 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.436 -9.129 0.415 1.00 0.00 H new ATOM 0 HG22 VAL A 29 4.101 -7.902 1.519 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.890 -9.491 1.376 1.00 0.00 H new ATOM 476 N LEU A 30 4.364 -11.532 4.536 1.00 0.00 N ATOM 477 CA LEU A 30 5.272 -12.647 4.776 1.00 0.00 C ATOM 478 C LEU A 30 4.857 -13.869 3.963 1.00 0.00 C ATOM 479 O LEU A 30 3.787 -14.437 4.180 1.00 0.00 O ATOM 480 CB LEU A 30 5.299 -12.996 6.267 1.00 0.00 C ATOM 481 CG LEU A 30 6.682 -13.339 6.828 1.00 0.00 C ATOM 482 CD1 LEU A 30 6.878 -12.703 8.195 1.00 0.00 C ATOM 483 CD2 LEU A 30 6.864 -14.847 6.908 1.00 0.00 C ATOM 0 H LEU A 30 3.389 -11.727 4.762 1.00 0.00 H new ATOM 0 HA LEU A 30 6.271 -12.346 4.462 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.895 -12.154 6.829 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.634 -13.843 6.438 1.00 0.00 H new ATOM 0 HG LEU A 30 7.437 -12.936 6.153 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.866 -12.958 8.577 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.791 -11.620 8.108 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.117 -13.074 8.881 1.00 0.00 H new ATOM 0 HD21 LEU A 30 7.852 -15.073 7.309 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.102 -15.271 7.561 1.00 0.00 H new ATOM 0 HD23 LEU A 30 6.769 -15.278 5.911 1.00 0.00 H new ATOM 495 N MET A 31 5.709 -14.266 3.024 1.00 0.00 N ATOM 496 CA MET A 31 5.429 -15.421 2.176 1.00 0.00 C ATOM 497 C MET A 31 6.358 -16.582 2.512 1.00 0.00 C ATOM 498 O MET A 31 6.804 -17.311 1.626 1.00 0.00 O ATOM 499 CB MET A 31 5.574 -15.042 0.701 1.00 0.00 C ATOM 500 CG MET A 31 4.376 -15.435 -0.148 1.00 0.00 C ATOM 501 SD MET A 31 4.778 -15.565 -1.901 1.00 0.00 S ATOM 502 CE MET A 31 4.369 -13.915 -2.463 1.00 0.00 C ATOM 0 H MET A 31 6.599 -13.806 2.830 1.00 0.00 H new ATOM 0 HA MET A 31 4.403 -15.738 2.363 1.00 0.00 H new ATOM 0 HB2 MET A 31 5.726 -13.965 0.624 1.00 0.00 H new ATOM 0 HB3 MET A 31 6.467 -15.519 0.298 1.00 0.00 H new ATOM 0 HG2 MET A 31 3.985 -16.390 0.203 1.00 0.00 H new ATOM 0 HG3 MET A 31 3.584 -14.698 -0.015 1.00 0.00 H new ATOM 0 HE1 MET A 31 4.581 -13.831 -3.529 1.00 0.00 H new ATOM 0 HE2 MET A 31 3.311 -13.723 -2.287 1.00 0.00 H new ATOM 0 HE3 MET A 31 4.966 -13.186 -1.916 1.00 0.00 H new ATOM 512 N GLY A 32 6.648 -16.747 3.799 1.00 0.00 N ATOM 513 CA GLY A 32 7.522 -17.821 4.229 1.00 0.00 C ATOM 514 C GLY A 32 8.987 -17.499 4.012 1.00 0.00 C ATOM 515 O GLY A 32 9.630 -16.892 4.869 1.00 0.00 O ATOM 0 H GLY A 32 6.293 -16.156 4.551 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.351 -18.023 5.286 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.269 -18.731 3.685 1.00 0.00 H new ATOM 519 N GLU A 33 9.517 -17.905 2.863 1.00 0.00 N ATOM 520 CA GLU A 33 10.916 -17.656 2.536 1.00 0.00 C ATOM 521 C GLU A 33 11.043 -16.560 1.483 1.00 0.00 C ATOM 522 O GLU A 33 12.016 -15.805 1.474 1.00 0.00 O ATOM 523 CB GLU A 33 11.582 -18.939 2.036 1.00 0.00 C ATOM 524 CG GLU A 33 13.025 -19.092 2.489 1.00 0.00 C ATOM 525 CD GLU A 33 13.179 -20.088 3.622 1.00 0.00 C ATOM 526 OE1 GLU A 33 12.909 -21.287 3.399 1.00 0.00 O ATOM 527 OE2 GLU A 33 13.567 -19.668 4.732 1.00 0.00 O ATOM 0 H GLU A 33 8.999 -18.408 2.143 1.00 0.00 H new ATOM 0 HA GLU A 33 11.420 -17.323 3.443 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.007 -19.797 2.386 1.00 0.00 H new ATOM 0 HB3 GLU A 33 11.548 -18.955 0.947 1.00 0.00 H new ATOM 0 HG2 GLU A 33 13.635 -19.412 1.644 1.00 0.00 H new ATOM 0 HG3 GLU A 33 13.406 -18.122 2.809 1.00 0.00 H new ATOM 534 N SER A 34 10.056 -16.478 0.597 1.00 0.00 N ATOM 535 CA SER A 34 10.059 -15.473 -0.459 1.00 0.00 C ATOM 536 C SER A 34 9.935 -14.070 0.124 1.00 0.00 C ATOM 537 O SER A 34 10.865 -13.268 0.042 1.00 0.00 O ATOM 538 CB SER A 34 8.915 -15.733 -1.441 1.00 0.00 C ATOM 539 OG SER A 34 9.339 -16.560 -2.512 1.00 0.00 O ATOM 0 H SER A 34 9.244 -17.095 0.589 1.00 0.00 H new ATOM 0 HA SER A 34 11.008 -15.543 -0.990 1.00 0.00 H new ATOM 0 HB2 SER A 34 8.084 -16.207 -0.919 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.546 -14.785 -1.833 1.00 0.00 H new ATOM 0 HG SER A 34 8.589 -16.712 -3.124 1.00 0.00 H new ATOM 545 N PHE A 35 8.779 -13.779 0.714 1.00 0.00 N ATOM 546 CA PHE A 35 8.532 -12.472 1.313 1.00 0.00 C ATOM 547 C PHE A 35 8.567 -11.374 0.255 1.00 0.00 C ATOM 548 O PHE A 35 9.559 -11.212 -0.455 1.00 0.00 O ATOM 549 CB PHE A 35 9.568 -12.181 2.402 1.00 0.00 C ATOM 550 CG PHE A 35 9.182 -11.048 3.310 1.00 0.00 C ATOM 551 CD1 PHE A 35 9.107 -9.751 2.827 1.00 0.00 C ATOM 552 CD2 PHE A 35 8.893 -11.280 4.645 1.00 0.00 C ATOM 553 CE1 PHE A 35 8.752 -8.707 3.660 1.00 0.00 C ATOM 554 CE2 PHE A 35 8.538 -10.241 5.483 1.00 0.00 C ATOM 555 CZ PHE A 35 8.467 -8.952 4.989 1.00 0.00 C ATOM 0 H PHE A 35 7.999 -14.431 0.790 1.00 0.00 H new ATOM 0 HA PHE A 35 7.539 -12.488 1.762 1.00 0.00 H new ATOM 0 HB2 PHE A 35 9.717 -13.080 3.000 1.00 0.00 H new ATOM 0 HB3 PHE A 35 10.523 -11.949 1.931 1.00 0.00 H new ATOM 0 HD1 PHE A 35 9.328 -9.554 1.788 1.00 0.00 H new ATOM 0 HD2 PHE A 35 8.946 -12.286 5.035 1.00 0.00 H new ATOM 0 HE1 PHE A 35 8.697 -7.701 3.272 1.00 0.00 H new ATOM 0 HE2 PHE A 35 8.316 -10.435 6.522 1.00 0.00 H new ATOM 0 HZ PHE A 35 8.189 -8.137 5.641 1.00 0.00 H new ATOM 565 N LEU A 36 7.476 -10.620 0.156 1.00 0.00 N ATOM 566 CA LEU A 36 7.381 -9.536 -0.815 1.00 0.00 C ATOM 567 C LEU A 36 7.339 -8.182 -0.114 1.00 0.00 C ATOM 568 O LEU A 36 6.292 -7.754 0.373 1.00 0.00 O ATOM 569 CB LEU A 36 6.137 -9.716 -1.690 1.00 0.00 C ATOM 570 CG LEU A 36 6.387 -9.622 -3.195 1.00 0.00 C ATOM 571 CD1 LEU A 36 7.070 -8.308 -3.542 1.00 0.00 C ATOM 572 CD2 LEU A 36 7.223 -10.802 -3.670 1.00 0.00 C ATOM 0 H LEU A 36 6.646 -10.740 0.736 1.00 0.00 H new ATOM 0 HA LEU A 36 8.267 -9.567 -1.449 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.694 -10.688 -1.470 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.402 -8.961 -1.411 1.00 0.00 H new ATOM 0 HG LEU A 36 5.425 -9.653 -3.707 1.00 0.00 H new ATOM 0 HD11 LEU A 36 7.240 -8.259 -4.618 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.435 -7.476 -3.237 1.00 0.00 H new ATOM 0 HD13 LEU A 36 8.025 -8.246 -3.021 1.00 0.00 H new ATOM 0 HD21 LEU A 36 7.392 -10.720 -4.744 1.00 0.00 H new ATOM 0 HD22 LEU A 36 8.181 -10.801 -3.151 1.00 0.00 H new ATOM 0 HD23 LEU A 36 6.695 -11.731 -3.456 1.00 0.00 H new ATOM 584 N ARG A 37 8.485 -7.510 -0.068 1.00 0.00 N ATOM 585 CA ARG A 37 8.580 -6.203 0.573 1.00 0.00 C ATOM 586 C ARG A 37 8.331 -5.085 -0.434 1.00 0.00 C ATOM 587 O ARG A 37 9.053 -4.955 -1.423 1.00 0.00 O ATOM 588 CB ARG A 37 9.956 -6.028 1.219 1.00 0.00 C ATOM 589 CG ARG A 37 11.110 -6.385 0.298 1.00 0.00 C ATOM 590 CD ARG A 37 12.413 -5.758 0.768 1.00 0.00 C ATOM 591 NE ARG A 37 13.509 -6.008 -0.165 1.00 0.00 N ATOM 592 CZ ARG A 37 14.746 -5.548 0.006 1.00 0.00 C ATOM 593 NH1 ARG A 37 15.048 -4.816 1.070 1.00 0.00 N ATOM 594 NH2 ARG A 37 15.685 -5.821 -0.890 1.00 0.00 N ATOM 0 H ARG A 37 9.361 -7.849 -0.467 1.00 0.00 H new ATOM 0 HA ARG A 37 7.814 -6.148 1.347 1.00 0.00 H new ATOM 0 HB2 ARG A 37 10.067 -4.993 1.543 1.00 0.00 H new ATOM 0 HB3 ARG A 37 10.010 -6.649 2.113 1.00 0.00 H new ATOM 0 HG2 ARG A 37 11.221 -7.468 0.255 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.887 -6.047 -0.714 1.00 0.00 H new ATOM 0 HD2 ARG A 37 12.276 -4.683 0.887 1.00 0.00 H new ATOM 0 HD3 ARG A 37 12.674 -6.156 1.749 1.00 0.00 H new ATOM 0 HE ARG A 37 13.315 -6.567 -0.995 1.00 0.00 H new ATOM 0 HH11 ARG A 37 14.330 -4.603 1.763 1.00 0.00 H new ATOM 0 HH12 ARG A 37 15.998 -4.466 1.196 1.00 0.00 H new ATOM 0 HH21 ARG A 37 15.459 -6.384 -1.710 1.00 0.00 H new ATOM 0 HH22 ARG A 37 16.633 -5.468 -0.759 1.00 0.00 H new ATOM 608 N SER A 38 7.307 -4.279 -0.174 1.00 0.00 N ATOM 609 CA SER A 38 6.962 -3.171 -1.057 1.00 0.00 C ATOM 610 C SER A 38 7.318 -1.831 -0.413 1.00 0.00 C ATOM 611 O SER A 38 6.752 -1.461 0.616 1.00 0.00 O ATOM 612 CB SER A 38 5.470 -3.207 -1.391 1.00 0.00 C ATOM 613 OG SER A 38 4.699 -2.630 -0.350 1.00 0.00 O ATOM 0 H SER A 38 6.701 -4.372 0.641 1.00 0.00 H new ATOM 0 HA SER A 38 7.538 -3.277 -1.976 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.290 -2.669 -2.322 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.155 -4.238 -1.552 1.00 0.00 H new ATOM 0 HG SER A 38 5.281 -2.420 0.410 1.00 0.00 H new ATOM 619 N PRO A 39 8.263 -1.079 -1.009 1.00 0.00 N ATOM 620 CA PRO A 39 8.683 0.223 -0.481 1.00 0.00 C ATOM 621 C PRO A 39 7.499 1.151 -0.226 1.00 0.00 C ATOM 622 O PRO A 39 6.374 0.865 -0.635 1.00 0.00 O ATOM 623 CB PRO A 39 9.576 0.787 -1.588 1.00 0.00 C ATOM 624 CG PRO A 39 10.091 -0.411 -2.306 1.00 0.00 C ATOM 625 CD PRO A 39 8.993 -1.436 -2.241 1.00 0.00 C ATOM 0 HA PRO A 39 9.186 0.130 0.482 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.014 1.438 -2.257 1.00 0.00 H new ATOM 0 HB3 PRO A 39 10.391 1.382 -1.175 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.339 -0.170 -3.340 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.002 -0.785 -1.838 1.00 0.00 H new ATOM 0 HD2 PRO A 39 8.348 -1.389 -3.118 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.392 -2.449 -2.192 1.00 0.00 H new ATOM 633 N ALA A 40 7.761 2.263 0.453 1.00 0.00 N ATOM 634 CA ALA A 40 6.717 3.231 0.763 1.00 0.00 C ATOM 635 C ALA A 40 6.252 3.959 -0.493 1.00 0.00 C ATOM 636 O ALA A 40 7.048 4.595 -1.185 1.00 0.00 O ATOM 637 CB ALA A 40 7.213 4.227 1.800 1.00 0.00 C ATOM 0 H ALA A 40 8.687 2.515 0.799 1.00 0.00 H new ATOM 0 HA ALA A 40 5.864 2.690 1.173 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.423 4.944 2.022 1.00 0.00 H new ATOM 0 HB2 ALA A 40 7.488 3.696 2.711 1.00 0.00 H new ATOM 0 HB3 ALA A 40 8.083 4.755 1.410 1.00 0.00 H new ATOM 643 N PHE A 41 4.958 3.862 -0.782 1.00 0.00 N ATOM 644 CA PHE A 41 4.386 4.510 -1.956 1.00 0.00 C ATOM 645 C PHE A 41 3.561 5.730 -1.559 1.00 0.00 C ATOM 646 O PHE A 41 3.502 6.097 -0.384 1.00 0.00 O ATOM 647 CB PHE A 41 3.517 3.523 -2.738 1.00 0.00 C ATOM 648 CG PHE A 41 4.230 2.883 -3.896 1.00 0.00 C ATOM 649 CD1 PHE A 41 5.099 1.823 -3.692 1.00 0.00 C ATOM 650 CD2 PHE A 41 4.030 3.341 -5.189 1.00 0.00 C ATOM 651 CE1 PHE A 41 5.756 1.231 -4.754 1.00 0.00 C ATOM 652 CE2 PHE A 41 4.684 2.754 -6.255 1.00 0.00 C ATOM 653 CZ PHE A 41 5.549 1.698 -6.038 1.00 0.00 C ATOM 0 H PHE A 41 4.286 3.341 -0.219 1.00 0.00 H new ATOM 0 HA PHE A 41 5.207 4.842 -2.591 1.00 0.00 H new ATOM 0 HB2 PHE A 41 3.168 2.743 -2.061 1.00 0.00 H new ATOM 0 HB3 PHE A 41 2.634 4.043 -3.108 1.00 0.00 H new ATOM 0 HD1 PHE A 41 5.265 1.455 -2.690 1.00 0.00 H new ATOM 0 HD2 PHE A 41 3.355 4.166 -5.365 1.00 0.00 H new ATOM 0 HE1 PHE A 41 6.430 0.405 -4.581 1.00 0.00 H new ATOM 0 HE2 PHE A 41 4.519 3.120 -7.258 1.00 0.00 H new ATOM 0 HZ PHE A 41 6.062 1.239 -6.870 1.00 0.00 H new ATOM 663 N THR A 42 2.925 6.356 -2.544 1.00 0.00 N ATOM 664 CA THR A 42 2.102 7.535 -2.298 1.00 0.00 C ATOM 665 C THR A 42 0.645 7.277 -2.665 1.00 0.00 C ATOM 666 O THR A 42 -0.082 8.196 -3.046 1.00 0.00 O ATOM 667 CB THR A 42 2.614 8.751 -3.093 1.00 0.00 C ATOM 668 OG1 THR A 42 3.167 8.322 -4.343 1.00 0.00 O ATOM 669 CG2 THR A 42 3.667 9.512 -2.302 1.00 0.00 C ATOM 0 H THR A 42 2.964 6.066 -3.521 1.00 0.00 H new ATOM 0 HA THR A 42 2.170 7.752 -1.232 1.00 0.00 H new ATOM 0 HB THR A 42 1.771 9.416 -3.278 1.00 0.00 H new ATOM 0 HG1 THR A 42 3.489 9.101 -4.843 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.013 10.366 -2.884 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.235 9.863 -1.365 1.00 0.00 H new ATOM 0 HG23 THR A 42 4.509 8.853 -2.089 1.00 0.00 H new ATOM 677 N VAL A 43 0.223 6.023 -2.547 1.00 0.00 N ATOM 678 CA VAL A 43 -1.149 5.645 -2.865 1.00 0.00 C ATOM 679 C VAL A 43 -1.659 4.571 -1.903 1.00 0.00 C ATOM 680 O VAL A 43 -1.257 3.411 -1.988 1.00 0.00 O ATOM 681 CB VAL A 43 -1.266 5.128 -4.314 1.00 0.00 C ATOM 682 CG1 VAL A 43 -0.400 3.894 -4.517 1.00 0.00 C ATOM 683 CG2 VAL A 43 -2.717 4.835 -4.664 1.00 0.00 C ATOM 0 H VAL A 43 0.811 5.251 -2.233 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.761 6.541 -2.759 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.906 5.908 -4.985 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -0.498 3.546 -5.545 1.00 0.00 H new ATOM 0 HG12 VAL A 43 0.642 4.143 -4.316 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -0.723 3.107 -3.836 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -2.778 4.472 -5.690 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -3.109 4.076 -3.987 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.306 5.747 -4.567 1.00 0.00 H new ATOM 693 N PRO A 44 -2.556 4.943 -0.970 1.00 0.00 N ATOM 694 CA PRO A 44 -3.112 3.999 0.005 1.00 0.00 C ATOM 695 C PRO A 44 -4.064 2.991 -0.636 1.00 0.00 C ATOM 696 O PRO A 44 -4.367 1.952 -0.049 1.00 0.00 O ATOM 697 CB PRO A 44 -3.868 4.902 0.982 1.00 0.00 C ATOM 698 CG PRO A 44 -4.224 6.107 0.183 1.00 0.00 C ATOM 699 CD PRO A 44 -3.094 6.305 -0.791 1.00 0.00 C ATOM 0 HA PRO A 44 -2.335 3.395 0.474 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -4.758 4.407 1.371 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -3.248 5.164 1.840 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -5.170 5.964 -0.340 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -4.344 6.980 0.825 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -3.445 6.726 -1.733 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -2.340 6.987 -0.398 1.00 0.00 H new ATOM 707 N GLU A 45 -4.534 3.303 -1.841 1.00 0.00 N ATOM 708 CA GLU A 45 -5.451 2.422 -2.554 1.00 0.00 C ATOM 709 C GLU A 45 -4.745 1.148 -3.005 1.00 0.00 C ATOM 710 O GLU A 45 -5.079 0.050 -2.561 1.00 0.00 O ATOM 711 CB GLU A 45 -6.046 3.143 -3.764 1.00 0.00 C ATOM 712 CG GLU A 45 -6.671 4.488 -3.426 1.00 0.00 C ATOM 713 CD GLU A 45 -8.049 4.662 -4.034 1.00 0.00 C ATOM 714 OE1 GLU A 45 -8.832 3.689 -4.017 1.00 0.00 O ATOM 715 OE2 GLU A 45 -8.344 5.769 -4.528 1.00 0.00 O ATOM 0 H GLU A 45 -4.295 4.158 -2.343 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.254 2.147 -1.870 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -5.264 3.292 -4.508 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -6.803 2.505 -4.221 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -6.741 4.590 -2.343 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -6.019 5.286 -3.780 1.00 0.00 H new ATOM 722 N SER A 46 -3.765 1.302 -3.890 1.00 0.00 N ATOM 723 CA SER A 46 -3.009 0.163 -4.400 1.00 0.00 C ATOM 724 C SER A 46 -2.325 -0.593 -3.266 1.00 0.00 C ATOM 725 O SER A 46 -2.018 -1.779 -3.394 1.00 0.00 O ATOM 726 CB SER A 46 -1.967 0.632 -5.418 1.00 0.00 C ATOM 727 OG SER A 46 -1.589 -0.424 -6.286 1.00 0.00 O ATOM 0 H SER A 46 -3.476 2.204 -4.269 1.00 0.00 H new ATOM 0 HA SER A 46 -3.709 -0.514 -4.890 1.00 0.00 H new ATOM 0 HB2 SER A 46 -2.371 1.459 -6.001 1.00 0.00 H new ATOM 0 HB3 SER A 46 -1.088 1.010 -4.896 1.00 0.00 H new ATOM 0 HG SER A 46 -0.924 -0.098 -6.928 1.00 0.00 H new ATOM 733 N ALA A 47 -2.088 0.098 -2.155 1.00 0.00 N ATOM 734 CA ALA A 47 -1.439 -0.507 -0.998 1.00 0.00 C ATOM 735 C ALA A 47 -2.189 -1.751 -0.532 1.00 0.00 C ATOM 736 O ALA A 47 -1.615 -2.835 -0.433 1.00 0.00 O ATOM 737 CB ALA A 47 -1.333 0.504 0.133 1.00 0.00 C ATOM 0 H ALA A 47 -2.337 1.080 -2.032 1.00 0.00 H new ATOM 0 HA ALA A 47 -0.436 -0.813 -1.294 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -0.847 0.040 0.991 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -0.745 1.360 -0.198 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.331 0.837 0.418 1.00 0.00 H new ATOM 743 N GLN A 48 -3.476 -1.586 -0.245 1.00 0.00 N ATOM 744 CA GLN A 48 -4.307 -2.695 0.212 1.00 0.00 C ATOM 745 C GLN A 48 -4.304 -3.833 -0.805 1.00 0.00 C ATOM 746 O GLN A 48 -4.054 -4.988 -0.457 1.00 0.00 O ATOM 747 CB GLN A 48 -5.740 -2.211 0.466 1.00 0.00 C ATOM 748 CG GLN A 48 -6.751 -3.333 0.671 1.00 0.00 C ATOM 749 CD GLN A 48 -6.224 -4.450 1.553 1.00 0.00 C ATOM 750 OE1 GLN A 48 -5.702 -4.206 2.640 1.00 0.00 O ATOM 751 NE2 GLN A 48 -6.358 -5.685 1.084 1.00 0.00 N ATOM 0 H GLN A 48 -3.967 -0.695 -0.321 1.00 0.00 H new ATOM 0 HA GLN A 48 -3.891 -3.073 1.146 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -5.744 -1.568 1.346 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.060 -1.599 -0.377 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -7.657 -2.922 1.117 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.031 -3.744 -0.299 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.797 -5.841 0.177 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -6.021 -6.478 1.631 1.00 0.00 H new ATOM 760 N ARG A 49 -4.586 -3.502 -2.060 1.00 0.00 N ATOM 761 CA ARG A 49 -4.619 -4.497 -3.125 1.00 0.00 C ATOM 762 C ARG A 49 -3.274 -5.204 -3.261 1.00 0.00 C ATOM 763 O ARG A 49 -3.213 -6.376 -3.635 1.00 0.00 O ATOM 764 CB ARG A 49 -4.996 -3.840 -4.454 1.00 0.00 C ATOM 765 CG ARG A 49 -6.278 -3.023 -4.387 1.00 0.00 C ATOM 766 CD ARG A 49 -7.124 -3.211 -5.636 1.00 0.00 C ATOM 767 NE ARG A 49 -7.421 -4.619 -5.889 1.00 0.00 N ATOM 768 CZ ARG A 49 -8.219 -5.044 -6.866 1.00 0.00 C ATOM 769 NH1 ARG A 49 -8.800 -4.176 -7.684 1.00 0.00 N ATOM 770 NH2 ARG A 49 -8.436 -6.343 -7.025 1.00 0.00 N ATOM 0 H ARG A 49 -4.795 -2.551 -2.365 1.00 0.00 H new ATOM 0 HA ARG A 49 -5.373 -5.240 -2.864 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -4.179 -3.193 -4.775 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -5.107 -4.614 -5.214 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -6.853 -3.318 -3.509 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -6.032 -1.968 -4.268 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -8.057 -2.657 -5.529 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -6.601 -2.791 -6.495 1.00 0.00 H new ATOM 0 HE ARG A 49 -6.992 -5.317 -5.282 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -8.636 -3.176 -7.566 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -9.410 -4.509 -8.431 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -7.992 -7.015 -6.399 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -9.047 -6.670 -7.773 1.00 0.00 H new ATOM 784 N TRP A 50 -2.197 -4.485 -2.959 1.00 0.00 N ATOM 785 CA TRP A 50 -0.855 -5.048 -3.052 1.00 0.00 C ATOM 786 C TRP A 50 -0.607 -6.066 -1.942 1.00 0.00 C ATOM 787 O TRP A 50 -0.261 -7.217 -2.208 1.00 0.00 O ATOM 788 CB TRP A 50 0.195 -3.937 -2.984 1.00 0.00 C ATOM 789 CG TRP A 50 1.567 -4.392 -3.376 1.00 0.00 C ATOM 790 CD1 TRP A 50 2.547 -4.853 -2.545 1.00 0.00 C ATOM 791 CD2 TRP A 50 2.113 -4.426 -4.700 1.00 0.00 C ATOM 792 NE1 TRP A 50 3.669 -5.172 -3.272 1.00 0.00 N ATOM 793 CE2 TRP A 50 3.427 -4.920 -4.597 1.00 0.00 C ATOM 794 CE3 TRP A 50 1.617 -4.090 -5.963 1.00 0.00 C ATOM 795 CZ2 TRP A 50 4.251 -5.083 -5.708 1.00 0.00 C ATOM 796 CZ3 TRP A 50 2.436 -4.252 -7.064 1.00 0.00 C ATOM 797 CH2 TRP A 50 3.739 -4.745 -6.931 1.00 0.00 C ATOM 0 H TRP A 50 -2.228 -3.514 -2.649 1.00 0.00 H new ATOM 0 HA TRP A 50 -0.773 -5.559 -4.011 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -0.109 -3.119 -3.637 1.00 0.00 H new ATOM 0 HB3 TRP A 50 0.228 -3.540 -1.970 1.00 0.00 H new ATOM 0 HD1 TRP A 50 2.454 -4.952 -1.474 1.00 0.00 H new ATOM 0 HE1 TRP A 50 4.540 -5.537 -2.888 1.00 0.00 H new ATOM 0 HE3 TRP A 50 0.612 -3.711 -6.076 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 5.257 -5.462 -5.608 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 2.064 -3.994 -8.044 1.00 0.00 H new ATOM 0 HH2 TRP A 50 4.353 -4.861 -7.812 1.00 0.00 H new ATOM 808 N ALA A 51 -0.784 -5.632 -0.698 1.00 0.00 N ATOM 809 CA ALA A 51 -0.576 -6.505 0.451 1.00 0.00 C ATOM 810 C ALA A 51 -1.532 -7.693 0.426 1.00 0.00 C ATOM 811 O ALA A 51 -1.228 -8.755 0.970 1.00 0.00 O ATOM 812 CB ALA A 51 -0.741 -5.720 1.744 1.00 0.00 C ATOM 0 H ALA A 51 -1.071 -4.682 -0.461 1.00 0.00 H new ATOM 0 HA ALA A 51 0.441 -6.894 0.399 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -0.583 -6.383 2.595 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.011 -4.911 1.774 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -1.747 -5.303 1.791 1.00 0.00 H new ATOM 818 N ASN A 52 -2.687 -7.511 -0.208 1.00 0.00 N ATOM 819 CA ASN A 52 -3.683 -8.573 -0.298 1.00 0.00 C ATOM 820 C ASN A 52 -3.257 -9.639 -1.304 1.00 0.00 C ATOM 821 O ASN A 52 -3.400 -10.835 -1.051 1.00 0.00 O ATOM 822 CB ASN A 52 -5.042 -7.995 -0.699 1.00 0.00 C ATOM 823 CG ASN A 52 -6.197 -8.718 -0.031 1.00 0.00 C ATOM 824 OD1 ASN A 52 -7.132 -9.164 -0.695 1.00 0.00 O ATOM 825 ND2 ASN A 52 -6.135 -8.838 1.290 1.00 0.00 N ATOM 0 H ASN A 52 -2.956 -6.640 -0.666 1.00 0.00 H new ATOM 0 HA ASN A 52 -3.767 -9.038 0.684 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -5.077 -6.938 -0.435 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -5.155 -8.057 -1.781 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -6.882 -9.316 1.794 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -5.340 -8.453 1.800 1.00 0.00 H new ATOM 832 N GLN A 53 -2.736 -9.196 -2.444 1.00 0.00 N ATOM 833 CA GLN A 53 -2.291 -10.113 -3.489 1.00 0.00 C ATOM 834 C GLN A 53 -1.273 -11.112 -2.944 1.00 0.00 C ATOM 835 O GLN A 53 -1.377 -12.314 -3.188 1.00 0.00 O ATOM 836 CB GLN A 53 -1.681 -9.330 -4.654 1.00 0.00 C ATOM 837 CG GLN A 53 -2.667 -9.036 -5.773 1.00 0.00 C ATOM 838 CD GLN A 53 -2.617 -10.070 -6.880 1.00 0.00 C ATOM 839 OE1 GLN A 53 -2.786 -11.265 -6.637 1.00 0.00 O ATOM 840 NE2 GLN A 53 -2.386 -9.615 -8.106 1.00 0.00 N ATOM 0 H GLN A 53 -2.611 -8.209 -2.668 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.159 -10.667 -3.845 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.280 -8.389 -4.278 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -0.841 -9.894 -5.060 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -3.676 -8.997 -5.362 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -2.455 -8.052 -6.190 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -2.252 -8.616 -8.262 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.343 -10.264 -8.891 1.00 0.00 H new ATOM 849 N ILE A 54 -0.290 -10.605 -2.207 1.00 0.00 N ATOM 850 CA ILE A 54 0.745 -11.443 -1.630 1.00 0.00 C ATOM 851 C ILE A 54 0.170 -12.388 -0.579 1.00 0.00 C ATOM 852 O ILE A 54 0.498 -13.574 -0.551 1.00 0.00 O ATOM 853 CB ILE A 54 1.848 -10.582 -0.988 1.00 0.00 C ATOM 854 CG1 ILE A 54 2.369 -9.550 -1.991 1.00 0.00 C ATOM 855 CG2 ILE A 54 2.980 -11.460 -0.493 1.00 0.00 C ATOM 856 CD1 ILE A 54 2.983 -10.167 -3.229 1.00 0.00 C ATOM 0 H ILE A 54 -0.192 -9.612 -1.997 1.00 0.00 H new ATOM 0 HA ILE A 54 1.172 -12.035 -2.440 1.00 0.00 H new ATOM 0 HB ILE A 54 1.424 -10.051 -0.135 1.00 0.00 H new ATOM 0 HG12 ILE A 54 1.548 -8.898 -2.289 1.00 0.00 H new ATOM 0 HG13 ILE A 54 3.113 -8.922 -1.501 1.00 0.00 H new ATOM 0 HG21 ILE A 54 3.753 -10.838 -0.042 1.00 0.00 H new ATOM 0 HG22 ILE A 54 2.599 -12.161 0.250 1.00 0.00 H new ATOM 0 HG23 ILE A 54 3.404 -12.014 -1.331 1.00 0.00 H new ATOM 0 HD11 ILE A 54 3.331 -9.377 -3.895 1.00 0.00 H new ATOM 0 HD12 ILE A 54 3.825 -10.797 -2.942 1.00 0.00 H new ATOM 0 HD13 ILE A 54 2.236 -10.772 -3.743 1.00 0.00 H new ATOM 868 N ARG A 55 -0.688 -11.854 0.284 1.00 0.00 N ATOM 869 CA ARG A 55 -1.307 -12.651 1.338 1.00 0.00 C ATOM 870 C ARG A 55 -2.118 -13.802 0.749 1.00 0.00 C ATOM 871 O ARG A 55 -2.219 -14.873 1.346 1.00 0.00 O ATOM 872 CB ARG A 55 -2.204 -11.773 2.211 1.00 0.00 C ATOM 873 CG ARG A 55 -2.137 -12.115 3.691 1.00 0.00 C ATOM 874 CD ARG A 55 -2.546 -13.556 3.948 1.00 0.00 C ATOM 875 NE ARG A 55 -3.302 -13.697 5.190 1.00 0.00 N ATOM 876 CZ ARG A 55 -4.062 -14.751 5.479 1.00 0.00 C ATOM 877 NH1 ARG A 55 -4.173 -15.755 4.618 1.00 0.00 N ATOM 878 NH2 ARG A 55 -4.715 -14.800 6.633 1.00 0.00 N ATOM 0 H ARG A 55 -0.971 -10.874 0.275 1.00 0.00 H new ATOM 0 HA ARG A 55 -0.512 -13.071 1.954 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -1.920 -10.729 2.075 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -3.235 -11.870 1.871 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -1.124 -11.952 4.058 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -2.790 -11.445 4.250 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -3.148 -13.916 3.114 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -1.656 -14.183 3.992 1.00 0.00 H new ATOM 0 HE ARG A 55 -3.244 -12.944 5.876 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -3.674 -15.722 3.729 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -4.757 -16.560 4.846 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -4.634 -14.031 7.298 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -5.298 -15.607 6.855 1.00 0.00 H new