USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, 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 Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 28:sc= 0.322 USER MOD Single : A 20 GLN : amide:sc= -0.115 X(o=-0.11,f=0) USER MOD Single : A 21 THR OG1 : rot 161:sc= -1.6! USER MOD Single : A 26 SER OG : rot 13:sc= 0.806 USER MOD Single : A 37 ASN : amide:sc= -0.0342 X(o=-0.034,f=-0.034) USER MOD Single : A 60 SER OG : rot 18:sc= 0.502 USER MOD ----------------------------------------------------------------- ATOM 82 N CYS A 9 2.043 -9.471 0.860 1.00 0.00 N ATOM 83 CA CYS A 9 2.808 -8.469 0.126 1.00 0.00 C ATOM 84 C CYS A 9 2.949 -7.188 0.941 1.00 0.00 C ATOM 85 O CYS A 9 2.123 -6.897 1.807 1.00 0.00 O ATOM 86 CB CYS A 9 2.136 -8.165 -1.214 1.00 0.00 C ATOM 87 SG CYS A 9 3.251 -7.478 -2.460 1.00 0.00 S ATOM 0 HA CYS A 9 3.804 -8.871 -0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.695 -9.082 -1.603 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.318 -7.464 -1.047 1.00 0.00 H new ATOM 0 HG CYS A 9 2.591 -7.257 -3.558 1.00 0.00 H new ATOM 93 N PHE A 10 4.000 -6.426 0.659 1.00 0.00 N ATOM 94 CA PHE A 10 4.251 -5.176 1.368 1.00 0.00 C ATOM 95 C PHE A 10 4.854 -4.132 0.432 1.00 0.00 C ATOM 96 O PHE A 10 5.500 -4.470 -0.559 1.00 0.00 O ATOM 97 CB PHE A 10 5.188 -5.417 2.553 1.00 0.00 C ATOM 98 CG PHE A 10 4.565 -6.227 3.654 1.00 0.00 C ATOM 99 CD1 PHE A 10 3.746 -5.626 4.596 1.00 0.00 C ATOM 100 CD2 PHE A 10 4.800 -7.589 3.748 1.00 0.00 C ATOM 101 CE1 PHE A 10 3.171 -6.368 5.611 1.00 0.00 C ATOM 102 CE2 PHE A 10 4.228 -8.337 4.759 1.00 0.00 C ATOM 103 CZ PHE A 10 3.413 -7.726 5.693 1.00 0.00 C ATOM 0 H PHE A 10 4.692 -6.652 -0.056 1.00 0.00 H new ATOM 0 HA PHE A 10 3.298 -4.799 1.738 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.084 -5.927 2.200 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.507 -4.455 2.956 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.554 -4.565 4.537 1.00 0.00 H new ATOM 0 HD2 PHE A 10 5.438 -8.072 3.022 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.534 -5.887 6.338 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.418 -9.399 4.819 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.966 -8.309 6.485 1.00 0.00 H new ATOM 113 N VAL A 11 4.637 -2.861 0.756 1.00 0.00 N ATOM 114 CA VAL A 11 5.158 -1.766 -0.054 1.00 0.00 C ATOM 115 C VAL A 11 5.580 -0.590 0.819 1.00 0.00 C ATOM 116 O VAL A 11 4.925 -0.272 1.812 1.00 0.00 O ATOM 117 CB VAL A 11 4.117 -1.282 -1.080 1.00 0.00 C ATOM 118 CG1 VAL A 11 3.778 -2.393 -2.063 1.00 0.00 C ATOM 119 CG2 VAL A 11 2.865 -0.784 -0.374 1.00 0.00 C ATOM 0 H VAL A 11 4.104 -2.564 1.574 1.00 0.00 H new ATOM 0 HA VAL A 11 6.028 -2.151 -0.585 1.00 0.00 H new ATOM 0 HB VAL A 11 4.545 -0.451 -1.641 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.041 -2.032 -2.780 1.00 0.00 H new ATOM 0 HG12 VAL A 11 4.680 -2.698 -2.593 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.370 -3.246 -1.521 1.00 0.00 H new ATOM 0 HG21 VAL A 11 2.140 -0.446 -1.114 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.433 -1.594 0.214 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.124 0.045 0.285 1.00 0.00 H new ATOM 129 N LYS A 12 6.679 0.055 0.442 1.00 0.00 N ATOM 130 CA LYS A 12 7.190 1.198 1.189 1.00 0.00 C ATOM 131 C LYS A 12 6.792 2.508 0.517 1.00 0.00 C ATOM 132 O LYS A 12 7.003 2.691 -0.682 1.00 0.00 O ATOM 133 CB LYS A 12 8.714 1.116 1.308 1.00 0.00 C ATOM 134 CG LYS A 12 9.314 2.200 2.187 1.00 0.00 C ATOM 135 CD LYS A 12 10.808 2.344 1.952 1.00 0.00 C ATOM 136 CE LYS A 12 11.101 3.197 0.727 1.00 0.00 C ATOM 137 NZ LYS A 12 12.538 3.578 0.647 1.00 0.00 N ATOM 0 H LYS A 12 7.233 -0.195 -0.377 1.00 0.00 H new ATOM 0 HA LYS A 12 6.752 1.174 2.187 1.00 0.00 H new ATOM 0 HB2 LYS A 12 8.987 0.141 1.711 1.00 0.00 H new ATOM 0 HB3 LYS A 12 9.152 1.183 0.312 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.819 3.150 1.984 1.00 0.00 H new ATOM 0 HG3 LYS A 12 9.131 1.963 3.235 1.00 0.00 H new ATOM 0 HD2 LYS A 12 11.273 2.793 2.829 1.00 0.00 H new ATOM 0 HD3 LYS A 12 11.254 1.358 1.825 1.00 0.00 H new ATOM 0 HE2 LYS A 12 10.820 2.649 -0.173 1.00 0.00 H new ATOM 0 HE3 LYS A 12 10.488 4.098 0.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 12.697 4.158 -0.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 12.800 4.123 1.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 13.122 2.719 0.593 1.00 0.00 H new ATOM 151 N ALA A 13 6.217 3.418 1.297 1.00 0.00 N ATOM 152 CA ALA A 13 5.794 4.712 0.778 1.00 0.00 C ATOM 153 C ALA A 13 6.993 5.551 0.349 1.00 0.00 C ATOM 154 O ALA A 13 7.614 6.229 1.169 1.00 0.00 O ATOM 155 CB ALA A 13 4.972 5.456 1.820 1.00 0.00 C ATOM 0 H ALA A 13 6.034 3.282 2.291 1.00 0.00 H new ATOM 0 HA ALA A 13 5.174 4.537 -0.101 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.663 6.421 1.418 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.089 4.869 2.074 1.00 0.00 H new ATOM 0 HB3 ALA A 13 5.574 5.612 2.715 1.00 0.00 H new ATOM 161 N LEU A 14 7.314 5.501 -0.938 1.00 0.00 N ATOM 162 CA LEU A 14 8.441 6.256 -1.476 1.00 0.00 C ATOM 163 C LEU A 14 8.340 7.730 -1.094 1.00 0.00 C ATOM 164 O LEU A 14 9.352 8.394 -0.871 1.00 0.00 O ATOM 165 CB LEU A 14 8.495 6.115 -2.998 1.00 0.00 C ATOM 166 CG LEU A 14 8.609 4.688 -3.536 1.00 0.00 C ATOM 167 CD1 LEU A 14 8.430 4.670 -5.046 1.00 0.00 C ATOM 168 CD2 LEU A 14 9.948 4.077 -3.149 1.00 0.00 C ATOM 0 H LEU A 14 6.810 4.946 -1.629 1.00 0.00 H new ATOM 0 HA LEU A 14 9.357 5.850 -1.047 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.597 6.569 -3.417 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.345 6.690 -3.366 1.00 0.00 H new ATOM 0 HG LEU A 14 7.816 4.088 -3.090 1.00 0.00 H new ATOM 0 HD11 LEU A 14 8.514 3.646 -5.410 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.447 5.066 -5.301 1.00 0.00 H new ATOM 0 HD13 LEU A 14 9.200 5.285 -5.511 1.00 0.00 H new ATOM 0 HD21 LEU A 14 10.011 3.062 -3.540 1.00 0.00 H new ATOM 0 HD22 LEU A 14 10.756 4.678 -3.566 1.00 0.00 H new ATOM 0 HD23 LEU A 14 10.037 4.053 -2.063 1.00 0.00 H new ATOM 180 N TYR A 15 7.113 8.233 -1.019 1.00 0.00 N ATOM 181 CA TYR A 15 6.880 9.628 -0.664 1.00 0.00 C ATOM 182 C TYR A 15 5.776 9.747 0.383 1.00 0.00 C ATOM 183 O TYR A 15 4.798 9.000 0.357 1.00 0.00 O ATOM 184 CB TYR A 15 6.508 10.437 -1.907 1.00 0.00 C ATOM 185 CG TYR A 15 7.423 10.192 -3.086 1.00 0.00 C ATOM 186 CD1 TYR A 15 7.325 9.025 -3.835 1.00 0.00 C ATOM 187 CD2 TYR A 15 8.386 11.125 -3.449 1.00 0.00 C ATOM 188 CE1 TYR A 15 8.160 8.796 -4.912 1.00 0.00 C ATOM 189 CE2 TYR A 15 9.223 10.905 -4.525 1.00 0.00 C ATOM 190 CZ TYR A 15 9.107 9.739 -5.253 1.00 0.00 C ATOM 191 OH TYR A 15 9.940 9.516 -6.325 1.00 0.00 O ATOM 0 H TYR A 15 6.265 7.696 -1.199 1.00 0.00 H new ATOM 0 HA TYR A 15 7.802 10.027 -0.241 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.485 10.194 -2.195 1.00 0.00 H new ATOM 0 HB3 TYR A 15 6.526 11.498 -1.658 1.00 0.00 H new ATOM 0 HD1 TYR A 15 6.584 8.285 -3.571 1.00 0.00 H new ATOM 0 HD2 TYR A 15 8.482 12.038 -2.880 1.00 0.00 H new ATOM 0 HE1 TYR A 15 8.072 7.884 -5.483 1.00 0.00 H new ATOM 0 HE2 TYR A 15 9.965 11.642 -4.795 1.00 0.00 H new ATOM 0 HH TYR A 15 10.548 10.278 -6.431 1.00 0.00 H new ATOM 201 N ASP A 16 5.941 10.691 1.302 1.00 0.00 N ATOM 202 CA ASP A 16 4.959 10.910 2.358 1.00 0.00 C ATOM 203 C ASP A 16 3.584 11.206 1.768 1.00 0.00 C ATOM 204 O ASP A 16 3.408 12.179 1.034 1.00 0.00 O ATOM 205 CB ASP A 16 5.399 12.064 3.261 1.00 0.00 C ATOM 206 CG ASP A 16 6.009 13.211 2.480 1.00 0.00 C ATOM 207 OD1 ASP A 16 5.242 14.015 1.911 1.00 0.00 O ATOM 208 OD2 ASP A 16 7.254 13.304 2.437 1.00 0.00 O ATOM 0 H ASP A 16 6.745 11.317 1.338 1.00 0.00 H new ATOM 0 HA ASP A 16 4.891 9.999 2.952 1.00 0.00 H new ATOM 0 HB2 ASP A 16 4.540 12.428 3.824 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.124 11.697 3.987 1.00 0.00 H new ATOM 213 N TYR A 17 2.613 10.360 2.092 1.00 0.00 N ATOM 214 CA TYR A 17 1.254 10.528 1.591 1.00 0.00 C ATOM 215 C TYR A 17 0.370 11.208 2.633 1.00 0.00 C ATOM 216 O TYR A 17 0.334 10.800 3.793 1.00 0.00 O ATOM 217 CB TYR A 17 0.658 9.173 1.206 1.00 0.00 C ATOM 218 CG TYR A 17 -0.748 9.264 0.658 1.00 0.00 C ATOM 219 CD1 TYR A 17 -1.825 9.529 1.495 1.00 0.00 C ATOM 220 CD2 TYR A 17 -1.000 9.083 -0.696 1.00 0.00 C ATOM 221 CE1 TYR A 17 -3.112 9.611 0.999 1.00 0.00 C ATOM 222 CE2 TYR A 17 -2.284 9.166 -1.201 1.00 0.00 C ATOM 223 CZ TYR A 17 -3.336 9.430 -0.349 1.00 0.00 C ATOM 224 OH TYR A 17 -4.616 9.511 -0.848 1.00 0.00 O ATOM 0 H TYR A 17 2.741 9.551 2.699 1.00 0.00 H new ATOM 0 HA TYR A 17 1.296 11.163 0.706 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.299 8.702 0.461 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.656 8.524 2.082 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -1.653 9.673 2.551 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -0.179 8.874 -1.365 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -3.938 9.816 1.664 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -2.462 9.025 -2.257 1.00 0.00 H new ATOM 0 HH TYR A 17 -5.151 10.106 -0.282 1.00 0.00 H new ATOM 234 N GLU A 18 -0.344 12.246 2.207 1.00 0.00 N ATOM 235 CA GLU A 18 -1.228 12.982 3.103 1.00 0.00 C ATOM 236 C GLU A 18 -2.677 12.894 2.631 1.00 0.00 C ATOM 237 O GLU A 18 -3.118 13.682 1.797 1.00 0.00 O ATOM 238 CB GLU A 18 -0.797 14.448 3.190 1.00 0.00 C ATOM 239 CG GLU A 18 0.392 14.679 4.106 1.00 0.00 C ATOM 240 CD GLU A 18 1.093 15.995 3.831 1.00 0.00 C ATOM 241 OE1 GLU A 18 1.706 16.126 2.751 1.00 0.00 O ATOM 242 OE2 GLU A 18 1.030 16.894 4.696 1.00 0.00 O ATOM 0 H GLU A 18 -0.327 12.595 1.249 1.00 0.00 H new ATOM 0 HA GLU A 18 -1.158 12.531 4.093 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.550 14.805 2.190 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.638 15.045 3.543 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.056 14.660 5.143 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.103 13.861 3.986 1.00 0.00 H new ATOM 249 N GLY A 19 -3.411 11.926 3.172 1.00 0.00 N ATOM 250 CA GLY A 19 -4.801 11.751 2.795 1.00 0.00 C ATOM 251 C GLY A 19 -5.668 12.922 3.212 1.00 0.00 C ATOM 252 O GLY A 19 -5.462 13.505 4.276 1.00 0.00 O ATOM 0 H GLY A 19 -3.068 11.260 3.864 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.867 11.621 1.715 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.185 10.838 3.250 1.00 0.00 H new ATOM 256 N GLN A 20 -6.638 13.268 2.372 1.00 0.00 N ATOM 257 CA GLN A 20 -7.536 14.380 2.660 1.00 0.00 C ATOM 258 C GLN A 20 -8.702 13.926 3.532 1.00 0.00 C ATOM 259 O GLN A 20 -9.219 14.693 4.345 1.00 0.00 O ATOM 260 CB GLN A 20 -8.064 14.987 1.358 1.00 0.00 C ATOM 261 CG GLN A 20 -6.966 15.419 0.400 1.00 0.00 C ATOM 262 CD GLN A 20 -7.404 16.540 -0.522 1.00 0.00 C ATOM 263 OE1 GLN A 20 -7.383 16.397 -1.745 1.00 0.00 O ATOM 264 NE2 GLN A 20 -7.805 17.664 0.061 1.00 0.00 N ATOM 0 H GLN A 20 -6.822 12.795 1.487 1.00 0.00 H new ATOM 0 HA GLN A 20 -6.972 15.138 3.204 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -8.703 14.258 0.860 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -8.688 15.849 1.595 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.097 15.743 0.972 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.653 14.563 -0.198 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.806 17.739 1.078 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.112 18.453 -0.509 1.00 0.00 H new ATOM 273 N THR A 21 -9.112 12.674 3.358 1.00 0.00 N ATOM 274 CA THR A 21 -10.218 12.118 4.128 1.00 0.00 C ATOM 275 C THR A 21 -9.783 10.873 4.894 1.00 0.00 C ATOM 276 O THR A 21 -8.679 10.365 4.697 1.00 0.00 O ATOM 277 CB THR A 21 -11.410 11.758 3.221 1.00 0.00 C ATOM 278 OG1 THR A 21 -10.970 10.926 2.141 1.00 0.00 O ATOM 279 CG2 THR A 21 -12.065 13.013 2.665 1.00 0.00 C ATOM 0 H THR A 21 -8.695 12.025 2.690 1.00 0.00 H new ATOM 0 HA THR A 21 -10.529 12.887 4.835 1.00 0.00 H new ATOM 0 HB THR A 21 -12.144 11.219 3.820 1.00 0.00 H new ATOM 0 HG1 THR A 21 -11.740 10.461 1.752 1.00 0.00 H new ATOM 0 HG21 THR A 21 -12.904 12.734 2.028 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.424 13.631 3.488 1.00 0.00 H new ATOM 0 HG23 THR A 21 -11.337 13.575 2.080 1.00 0.00 H new ATOM 287 N ASP A 22 -10.658 10.387 5.767 1.00 0.00 N ATOM 288 CA ASP A 22 -10.365 9.200 6.562 1.00 0.00 C ATOM 289 C ASP A 22 -10.206 7.973 5.669 1.00 0.00 C ATOM 290 O ASP A 22 -9.259 7.201 5.821 1.00 0.00 O ATOM 291 CB ASP A 22 -11.475 8.959 7.587 1.00 0.00 C ATOM 292 CG ASP A 22 -11.930 10.240 8.258 1.00 0.00 C ATOM 293 OD1 ASP A 22 -11.084 10.919 8.875 1.00 0.00 O ATOM 294 OD2 ASP A 22 -13.134 10.562 8.169 1.00 0.00 O ATOM 0 H ASP A 22 -11.576 10.796 5.942 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.425 9.369 7.088 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -12.326 8.489 7.094 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -11.120 8.261 8.345 1.00 0.00 H new ATOM 299 N ASP A 23 -11.138 7.800 4.739 1.00 0.00 N ATOM 300 CA ASP A 23 -11.101 6.667 3.821 1.00 0.00 C ATOM 301 C ASP A 23 -9.681 6.417 3.324 1.00 0.00 C ATOM 302 O ASP A 23 -9.235 5.273 3.243 1.00 0.00 O ATOM 303 CB ASP A 23 -12.034 6.915 2.634 1.00 0.00 C ATOM 304 CG ASP A 23 -12.033 8.364 2.190 1.00 0.00 C ATOM 305 OD1 ASP A 23 -12.573 9.213 2.931 1.00 0.00 O ATOM 306 OD2 ASP A 23 -11.493 8.650 1.101 1.00 0.00 O ATOM 0 H ASP A 23 -11.929 8.429 4.600 1.00 0.00 H new ATOM 0 HA ASP A 23 -11.439 5.782 4.360 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -11.732 6.282 1.800 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -13.048 6.622 2.905 1.00 0.00 H new ATOM 311 N GLU A 24 -8.977 7.494 2.992 1.00 0.00 N ATOM 312 CA GLU A 24 -7.608 7.390 2.501 1.00 0.00 C ATOM 313 C GLU A 24 -6.650 7.025 3.632 1.00 0.00 C ATOM 314 O GLU A 24 -7.050 6.933 4.793 1.00 0.00 O ATOM 315 CB GLU A 24 -7.172 8.706 1.854 1.00 0.00 C ATOM 316 CG GLU A 24 -7.867 8.995 0.533 1.00 0.00 C ATOM 317 CD GLU A 24 -7.935 10.477 0.222 1.00 0.00 C ATOM 318 OE1 GLU A 24 -6.880 11.143 0.274 1.00 0.00 O ATOM 319 OE2 GLU A 24 -9.043 10.971 -0.074 1.00 0.00 O ATOM 0 H GLU A 24 -9.332 8.448 3.054 1.00 0.00 H new ATOM 0 HA GLU A 24 -7.578 6.598 1.752 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -7.370 9.525 2.546 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.095 8.681 1.690 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.339 8.483 -0.271 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.877 8.587 0.561 1.00 0.00 H new ATOM 326 N LEU A 25 -5.385 6.818 3.284 1.00 0.00 N ATOM 327 CA LEU A 25 -4.369 6.463 4.269 1.00 0.00 C ATOM 328 C LEU A 25 -3.235 7.482 4.273 1.00 0.00 C ATOM 329 O LEU A 25 -2.748 7.889 3.218 1.00 0.00 O ATOM 330 CB LEU A 25 -3.815 5.067 3.979 1.00 0.00 C ATOM 331 CG LEU A 25 -3.333 4.270 5.192 1.00 0.00 C ATOM 332 CD1 LEU A 25 -4.513 3.829 6.043 1.00 0.00 C ATOM 333 CD2 LEU A 25 -2.514 3.067 4.748 1.00 0.00 C ATOM 0 H LEU A 25 -5.038 6.890 2.327 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.837 6.464 5.254 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.589 4.489 3.474 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.984 5.166 3.281 1.00 0.00 H new ATOM 0 HG LEU A 25 -2.696 4.915 5.797 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.151 3.263 6.902 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.059 4.706 6.390 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.176 3.201 5.448 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.179 2.511 5.624 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.128 2.420 4.121 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.647 3.406 4.181 1.00 0.00 H new ATOM 345 N SER A 26 -2.816 7.890 5.467 1.00 0.00 N ATOM 346 CA SER A 26 -1.740 8.863 5.608 1.00 0.00 C ATOM 347 C SER A 26 -0.531 8.239 6.300 1.00 0.00 C ATOM 348 O SER A 26 -0.602 7.846 7.464 1.00 0.00 O ATOM 349 CB SER A 26 -2.223 10.079 6.401 1.00 0.00 C ATOM 350 OG SER A 26 -2.425 9.752 7.765 1.00 0.00 O ATOM 0 H SER A 26 -3.206 7.561 6.350 1.00 0.00 H new ATOM 0 HA SER A 26 -1.441 9.184 4.610 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.491 10.883 6.321 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.153 10.451 5.971 1.00 0.00 H new ATOM 0 HG SER A 26 -2.023 8.879 7.955 1.00 0.00 H new ATOM 356 N PHE A 27 0.579 8.153 5.574 1.00 0.00 N ATOM 357 CA PHE A 27 1.804 7.576 6.115 1.00 0.00 C ATOM 358 C PHE A 27 3.009 8.453 5.788 1.00 0.00 C ATOM 359 O PHE A 27 3.017 9.201 4.810 1.00 0.00 O ATOM 360 CB PHE A 27 2.018 6.167 5.559 1.00 0.00 C ATOM 361 CG PHE A 27 1.454 5.974 4.181 1.00 0.00 C ATOM 362 CD1 PHE A 27 2.110 6.485 3.072 1.00 0.00 C ATOM 363 CD2 PHE A 27 0.269 5.282 3.994 1.00 0.00 C ATOM 364 CE1 PHE A 27 1.592 6.309 1.802 1.00 0.00 C ATOM 365 CE2 PHE A 27 -0.253 5.102 2.726 1.00 0.00 C ATOM 366 CZ PHE A 27 0.410 5.616 1.629 1.00 0.00 C ATOM 0 H PHE A 27 0.655 8.476 4.609 1.00 0.00 H new ATOM 0 HA PHE A 27 1.702 7.520 7.199 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.086 5.951 5.539 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.560 5.445 6.235 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.036 7.026 3.201 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.254 4.878 4.848 1.00 0.00 H new ATOM 0 HE1 PHE A 27 2.112 6.713 0.946 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.178 4.560 2.594 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.005 5.476 0.638 1.00 0.00 H new ATOM 376 N PRO A 28 4.052 8.362 6.626 1.00 0.00 N ATOM 377 CA PRO A 28 5.281 9.139 6.448 1.00 0.00 C ATOM 378 C PRO A 28 6.088 8.679 5.238 1.00 0.00 C ATOM 379 O PRO A 28 5.662 7.792 4.499 1.00 0.00 O ATOM 380 CB PRO A 28 6.058 8.875 7.740 1.00 0.00 C ATOM 381 CG PRO A 28 5.556 7.558 8.222 1.00 0.00 C ATOM 382 CD PRO A 28 4.111 7.491 7.813 1.00 0.00 C ATOM 0 HA PRO A 28 5.073 10.194 6.267 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.132 8.846 7.557 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.881 9.659 8.476 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.125 6.739 7.782 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.660 7.473 9.304 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.807 6.471 7.579 1.00 0.00 H new ATOM 0 HD3 PRO A 28 3.452 7.846 8.605 1.00 0.00 H new ATOM 390 N GLU A 29 7.254 9.287 5.044 1.00 0.00 N ATOM 391 CA GLU A 29 8.119 8.939 3.923 1.00 0.00 C ATOM 392 C GLU A 29 8.955 7.703 4.244 1.00 0.00 C ATOM 393 O GLU A 29 9.913 7.772 5.012 1.00 0.00 O ATOM 394 CB GLU A 29 9.036 10.112 3.573 1.00 0.00 C ATOM 395 CG GLU A 29 10.093 9.771 2.537 1.00 0.00 C ATOM 396 CD GLU A 29 11.184 10.821 2.448 1.00 0.00 C ATOM 397 OE1 GLU A 29 11.757 11.172 3.500 1.00 0.00 O ATOM 398 OE2 GLU A 29 11.464 11.291 1.325 1.00 0.00 O ATOM 0 H GLU A 29 7.621 10.022 5.648 1.00 0.00 H new ATOM 0 HA GLU A 29 7.485 8.715 3.065 1.00 0.00 H new ATOM 0 HB2 GLU A 29 8.429 10.938 3.202 1.00 0.00 H new ATOM 0 HB3 GLU A 29 9.528 10.461 4.481 1.00 0.00 H new ATOM 0 HG2 GLU A 29 10.540 8.808 2.783 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.619 9.662 1.562 1.00 0.00 H new ATOM 405 N GLY A 30 8.583 6.573 3.650 1.00 0.00 N ATOM 406 CA GLY A 30 9.308 5.338 3.885 1.00 0.00 C ATOM 407 C GLY A 30 8.622 4.448 4.902 1.00 0.00 C ATOM 408 O GLY A 30 9.254 3.965 5.841 1.00 0.00 O ATOM 0 H GLY A 30 7.793 6.491 3.010 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.412 4.797 2.945 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.315 5.572 4.231 1.00 0.00 H new ATOM 412 N ALA A 31 7.324 4.232 4.716 1.00 0.00 N ATOM 413 CA ALA A 31 6.551 3.393 5.625 1.00 0.00 C ATOM 414 C ALA A 31 6.064 2.129 4.925 1.00 0.00 C ATOM 415 O ALA A 31 5.599 2.179 3.786 1.00 0.00 O ATOM 416 CB ALA A 31 5.373 4.173 6.189 1.00 0.00 C ATOM 0 H ALA A 31 6.785 4.626 3.945 1.00 0.00 H new ATOM 0 HA ALA A 31 7.202 3.094 6.447 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.805 3.535 6.866 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.740 5.043 6.733 1.00 0.00 H new ATOM 0 HB3 ALA A 31 4.729 4.500 5.373 1.00 0.00 H new ATOM 422 N ILE A 32 6.176 0.998 5.613 1.00 0.00 N ATOM 423 CA ILE A 32 5.746 -0.279 5.057 1.00 0.00 C ATOM 424 C ILE A 32 4.249 -0.491 5.257 1.00 0.00 C ATOM 425 O ILE A 32 3.730 -0.316 6.360 1.00 0.00 O ATOM 426 CB ILE A 32 6.509 -1.456 5.693 1.00 0.00 C ATOM 427 CG1 ILE A 32 8.008 -1.331 5.413 1.00 0.00 C ATOM 428 CG2 ILE A 32 5.975 -2.780 5.168 1.00 0.00 C ATOM 429 CD1 ILE A 32 8.324 -0.900 3.998 1.00 0.00 C ATOM 0 H ILE A 32 6.561 0.940 6.556 1.00 0.00 H new ATOM 0 HA ILE A 32 5.966 -0.248 3.990 1.00 0.00 H new ATOM 0 HB ILE A 32 6.356 -1.428 6.772 1.00 0.00 H new ATOM 0 HG12 ILE A 32 8.441 -0.612 6.109 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.487 -2.291 5.608 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.525 -3.602 5.627 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.917 -2.869 5.414 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.100 -2.819 4.086 1.00 0.00 H new ATOM 0 HD11 ILE A 32 9.404 -0.832 3.871 1.00 0.00 H new ATOM 0 HD12 ILE A 32 7.921 -1.631 3.297 1.00 0.00 H new ATOM 0 HD13 ILE A 32 7.874 0.074 3.805 1.00 0.00 H new ATOM 441 N ILE A 33 3.562 -0.869 4.185 1.00 0.00 N ATOM 442 CA ILE A 33 2.125 -1.108 4.244 1.00 0.00 C ATOM 443 C ILE A 33 1.784 -2.526 3.800 1.00 0.00 C ATOM 444 O ILE A 33 2.456 -3.096 2.939 1.00 0.00 O ATOM 445 CB ILE A 33 1.352 -0.107 3.366 1.00 0.00 C ATOM 446 CG1 ILE A 33 1.659 1.329 3.798 1.00 0.00 C ATOM 447 CG2 ILE A 33 -0.143 -0.380 3.441 1.00 0.00 C ATOM 448 CD1 ILE A 33 1.496 2.342 2.688 1.00 0.00 C ATOM 0 H ILE A 33 3.977 -1.016 3.265 1.00 0.00 H new ATOM 0 HA ILE A 33 1.825 -0.974 5.283 1.00 0.00 H new ATOM 0 HB ILE A 33 1.673 -0.232 2.332 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.002 1.599 4.625 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.681 1.376 4.174 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -0.675 0.336 2.815 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.346 -1.391 3.089 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.480 -0.280 4.473 1.00 0.00 H new ATOM 0 HD11 ILE A 33 1.730 3.337 3.066 1.00 0.00 H new ATOM 0 HD12 ILE A 33 2.173 2.097 1.869 1.00 0.00 H new ATOM 0 HD13 ILE A 33 0.468 2.324 2.327 1.00 0.00 H new ATOM 460 N ARG A 34 0.736 -3.090 4.391 1.00 0.00 N ATOM 461 CA ARG A 34 0.305 -4.441 4.056 1.00 0.00 C ATOM 462 C ARG A 34 -0.716 -4.421 2.922 1.00 0.00 C ATOM 463 O ARG A 34 -1.898 -4.154 3.143 1.00 0.00 O ATOM 464 CB ARG A 34 -0.294 -5.128 5.284 1.00 0.00 C ATOM 465 CG ARG A 34 -0.504 -6.623 5.105 1.00 0.00 C ATOM 466 CD ARG A 34 -0.491 -7.351 6.440 1.00 0.00 C ATOM 467 NE ARG A 34 -1.695 -7.083 7.222 1.00 0.00 N ATOM 468 CZ ARG A 34 -2.871 -7.651 6.978 1.00 0.00 C ATOM 469 NH1 ARG A 34 -3.000 -8.514 5.981 1.00 0.00 N ATOM 470 NH2 ARG A 34 -3.920 -7.356 7.735 1.00 0.00 N ATOM 0 H ARG A 34 0.170 -2.632 5.105 1.00 0.00 H new ATOM 0 HA ARG A 34 1.179 -5.002 3.725 1.00 0.00 H new ATOM 0 HB2 ARG A 34 0.362 -4.962 6.139 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -1.250 -4.661 5.520 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -1.455 -6.800 4.602 1.00 0.00 H new ATOM 0 HG3 ARG A 34 0.278 -7.027 4.461 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -0.403 -8.424 6.267 1.00 0.00 H new ATOM 0 HD3 ARG A 34 0.387 -7.047 7.010 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.629 -6.424 7.998 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -2.195 -8.744 5.398 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -3.904 -8.948 5.796 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -3.824 -6.693 8.504 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -4.823 -7.792 7.548 1.00 0.00 H new ATOM 484 N ILE A 35 -0.252 -4.704 1.710 1.00 0.00 N ATOM 485 CA ILE A 35 -1.125 -4.719 0.543 1.00 0.00 C ATOM 486 C ILE A 35 -2.165 -5.830 0.647 1.00 0.00 C ATOM 487 O ILE A 35 -1.923 -6.963 0.228 1.00 0.00 O ATOM 488 CB ILE A 35 -0.323 -4.903 -0.759 1.00 0.00 C ATOM 489 CG1 ILE A 35 0.633 -3.726 -0.965 1.00 0.00 C ATOM 490 CG2 ILE A 35 -1.264 -5.043 -1.946 1.00 0.00 C ATOM 491 CD1 ILE A 35 -0.062 -2.382 -0.999 1.00 0.00 C ATOM 0 H ILE A 35 0.723 -4.926 1.510 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.630 -3.753 0.516 1.00 0.00 H new ATOM 0 HB ILE A 35 0.267 -5.816 -0.679 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.372 -3.724 -0.164 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.176 -3.869 -1.899 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -0.682 -5.172 -2.858 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -1.907 -5.911 -1.800 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.878 -4.146 -2.031 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.676 -1.594 -1.148 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.781 -2.365 -1.818 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.583 -2.218 -0.056 1.00 0.00 H new ATOM 503 N LEU A 36 -3.322 -5.499 1.208 1.00 0.00 N ATOM 504 CA LEU A 36 -4.401 -6.468 1.366 1.00 0.00 C ATOM 505 C LEU A 36 -5.035 -6.802 0.020 1.00 0.00 C ATOM 506 O LEU A 36 -5.326 -7.962 -0.270 1.00 0.00 O ATOM 507 CB LEU A 36 -5.464 -5.926 2.323 1.00 0.00 C ATOM 508 CG LEU A 36 -4.982 -5.566 3.729 1.00 0.00 C ATOM 509 CD1 LEU A 36 -5.978 -4.645 4.416 1.00 0.00 C ATOM 510 CD2 LEU A 36 -4.759 -6.825 4.555 1.00 0.00 C ATOM 0 H LEU A 36 -3.538 -4.567 1.561 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.977 -7.381 1.783 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -5.908 -5.037 1.875 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.257 -6.669 2.412 1.00 0.00 H new ATOM 0 HG LEU A 36 -4.032 -5.039 3.642 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -5.618 -4.400 5.415 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -6.087 -3.729 3.835 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -6.944 -5.145 4.491 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.416 -6.550 5.552 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.694 -7.379 4.633 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -4.007 -7.449 4.072 1.00 0.00 H new ATOM 522 N ASN A 37 -5.245 -5.777 -0.800 1.00 0.00 N ATOM 523 CA ASN A 37 -5.843 -5.963 -2.117 1.00 0.00 C ATOM 524 C ASN A 37 -5.193 -5.040 -3.144 1.00 0.00 C ATOM 525 O ASN A 37 -5.171 -3.821 -2.975 1.00 0.00 O ATOM 526 CB ASN A 37 -7.349 -5.698 -2.058 1.00 0.00 C ATOM 527 CG ASN A 37 -8.098 -6.787 -1.315 1.00 0.00 C ATOM 528 OD1 ASN A 37 -8.228 -7.910 -1.802 1.00 0.00 O ATOM 529 ND2 ASN A 37 -8.595 -6.457 -0.128 1.00 0.00 N ATOM 0 H ASN A 37 -5.010 -4.810 -0.576 1.00 0.00 H new ATOM 0 HA ASN A 37 -5.674 -6.995 -2.423 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.528 -4.740 -1.570 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.741 -5.618 -3.072 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -9.109 -7.147 0.419 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.463 -5.513 0.236 1.00 0.00 H new ATOM 647 N PHE A 46 -7.547 2.051 -6.722 1.00 0.00 N ATOM 648 CA PHE A 46 -6.727 2.193 -5.524 1.00 0.00 C ATOM 649 C PHE A 46 -6.626 0.867 -4.775 1.00 0.00 C ATOM 650 O PHE A 46 -7.530 0.035 -4.841 1.00 0.00 O ATOM 651 CB PHE A 46 -7.310 3.268 -4.605 1.00 0.00 C ATOM 652 CG PHE A 46 -7.112 4.666 -5.117 1.00 0.00 C ATOM 653 CD1 PHE A 46 -7.522 5.015 -6.394 1.00 0.00 C ATOM 654 CD2 PHE A 46 -6.516 5.631 -4.322 1.00 0.00 C ATOM 655 CE1 PHE A 46 -7.340 6.300 -6.868 1.00 0.00 C ATOM 656 CE2 PHE A 46 -6.332 6.919 -4.790 1.00 0.00 C ATOM 657 CZ PHE A 46 -6.745 7.254 -6.064 1.00 0.00 C ATOM 0 HA PHE A 46 -5.726 2.494 -5.832 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -8.377 3.085 -4.476 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.850 3.182 -3.621 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -7.989 4.274 -7.026 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.191 5.374 -3.325 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -7.662 6.559 -7.866 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.866 7.662 -4.160 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.603 8.260 -6.432 1.00 0.00 H new ATOM 667 N TRP A 47 -5.520 0.679 -4.064 1.00 0.00 N ATOM 668 CA TRP A 47 -5.300 -0.545 -3.303 1.00 0.00 C ATOM 669 C TRP A 47 -5.601 -0.328 -1.824 1.00 0.00 C ATOM 670 O TRP A 47 -5.508 0.791 -1.321 1.00 0.00 O ATOM 671 CB TRP A 47 -3.859 -1.026 -3.477 1.00 0.00 C ATOM 672 CG TRP A 47 -3.528 -1.412 -4.887 1.00 0.00 C ATOM 673 CD1 TRP A 47 -4.410 -1.618 -5.909 1.00 0.00 C ATOM 674 CD2 TRP A 47 -2.222 -1.641 -5.429 1.00 0.00 C ATOM 675 NE1 TRP A 47 -3.732 -1.960 -7.054 1.00 0.00 N ATOM 676 CE2 TRP A 47 -2.389 -1.980 -6.786 1.00 0.00 C ATOM 677 CE3 TRP A 47 -0.930 -1.589 -4.901 1.00 0.00 C ATOM 678 CZ2 TRP A 47 -1.310 -2.268 -7.618 1.00 0.00 C ATOM 679 CZ3 TRP A 47 0.140 -1.875 -5.728 1.00 0.00 C ATOM 680 CH2 TRP A 47 -0.056 -2.210 -7.075 1.00 0.00 C ATOM 0 H TRP A 47 -4.762 1.358 -3.999 1.00 0.00 H new ATOM 0 HA TRP A 47 -5.979 -1.307 -3.685 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -3.179 -0.238 -3.154 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -3.688 -1.882 -2.824 1.00 0.00 H new ATOM 0 HD1 TRP A 47 -5.483 -1.526 -5.829 1.00 0.00 H new ATOM 0 HE1 TRP A 47 -4.159 -2.166 -7.957 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.770 -1.330 -3.865 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.458 -2.528 -8.656 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.143 -1.840 -5.330 1.00 0.00 H new ATOM 0 HH2 TRP A 47 0.800 -2.427 -7.696 1.00 0.00 H new ATOM 691 N GLU A 48 -5.962 -1.405 -1.133 1.00 0.00 N ATOM 692 CA GLU A 48 -6.277 -1.330 0.289 1.00 0.00 C ATOM 693 C GLU A 48 -5.223 -2.057 1.119 1.00 0.00 C ATOM 694 O GLU A 48 -4.866 -3.198 0.827 1.00 0.00 O ATOM 695 CB GLU A 48 -7.658 -1.929 0.560 1.00 0.00 C ATOM 696 CG GLU A 48 -8.317 -1.394 1.821 1.00 0.00 C ATOM 697 CD GLU A 48 -9.625 -2.093 2.137 1.00 0.00 C ATOM 698 OE1 GLU A 48 -10.559 -2.007 1.313 1.00 0.00 O ATOM 699 OE2 GLU A 48 -9.714 -2.726 3.210 1.00 0.00 O ATOM 0 H GLU A 48 -6.044 -2.339 -1.535 1.00 0.00 H new ATOM 0 HA GLU A 48 -6.281 -0.279 0.579 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -8.306 -1.726 -0.293 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -7.566 -3.012 0.640 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.634 -1.512 2.662 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -8.499 -0.325 1.706 1.00 0.00 H new ATOM 706 N GLY A 49 -4.728 -1.387 2.155 1.00 0.00 N ATOM 707 CA GLY A 49 -3.720 -1.984 3.011 1.00 0.00 C ATOM 708 C GLY A 49 -3.734 -1.406 4.413 1.00 0.00 C ATOM 709 O GLY A 49 -4.081 -0.241 4.607 1.00 0.00 O ATOM 0 H GLY A 49 -5.007 -0.441 2.417 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -3.883 -3.060 3.063 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.736 -1.832 2.568 1.00 0.00 H new ATOM 713 N GLU A 50 -3.356 -2.222 5.391 1.00 0.00 N ATOM 714 CA GLU A 50 -3.329 -1.785 6.782 1.00 0.00 C ATOM 715 C GLU A 50 -1.907 -1.442 7.217 1.00 0.00 C ATOM 716 O GLU A 50 -1.052 -2.320 7.332 1.00 0.00 O ATOM 717 CB GLU A 50 -3.905 -2.872 7.693 1.00 0.00 C ATOM 718 CG GLU A 50 -3.858 -2.516 9.169 1.00 0.00 C ATOM 719 CD GLU A 50 -4.000 -3.730 10.067 1.00 0.00 C ATOM 720 OE1 GLU A 50 -4.622 -4.721 9.631 1.00 0.00 O ATOM 721 OE2 GLU A 50 -3.489 -3.689 11.205 1.00 0.00 O ATOM 0 H GLU A 50 -3.064 -3.189 5.246 1.00 0.00 H new ATOM 0 HA GLU A 50 -3.943 -0.888 6.866 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -4.939 -3.064 7.407 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -3.353 -3.798 7.533 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.915 -2.015 9.388 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.655 -1.807 9.394 1.00 0.00 H new ATOM 793 N ILE A 55 -6.910 1.441 8.105 1.00 0.00 N ATOM 794 CA ILE A 55 -7.265 0.805 6.842 1.00 0.00 C ATOM 795 C ILE A 55 -7.839 1.819 5.858 1.00 0.00 C ATOM 796 O ILE A 55 -8.961 2.296 6.025 1.00 0.00 O ATOM 797 CB ILE A 55 -8.289 -0.327 7.051 1.00 0.00 C ATOM 798 CG1 ILE A 55 -7.721 -1.390 7.993 1.00 0.00 C ATOM 799 CG2 ILE A 55 -8.674 -0.945 5.716 1.00 0.00 C ATOM 800 CD1 ILE A 55 -8.755 -2.383 8.477 1.00 0.00 C ATOM 0 HA ILE A 55 -6.347 0.383 6.432 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.186 0.093 7.507 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -6.923 -1.929 7.481 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -7.271 -0.897 8.855 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.398 -1.743 5.880 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -9.115 -0.181 5.075 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -7.786 -1.354 5.235 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -8.282 -3.107 9.140 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -9.541 -1.856 9.017 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -9.188 -2.903 7.622 1.00 0.00 H new ATOM 812 N GLY A 56 -7.061 2.143 4.830 1.00 0.00 N ATOM 813 CA GLY A 56 -7.509 3.098 3.833 1.00 0.00 C ATOM 814 C GLY A 56 -7.147 2.676 2.423 1.00 0.00 C ATOM 815 O GLY A 56 -6.754 1.532 2.191 1.00 0.00 O ATOM 0 H GLY A 56 -6.129 1.761 4.670 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -8.590 3.216 3.907 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -7.067 4.072 4.042 1.00 0.00 H new ATOM 819 N VAL A 57 -7.282 3.600 1.477 1.00 0.00 N ATOM 820 CA VAL A 57 -6.967 3.318 0.082 1.00 0.00 C ATOM 821 C VAL A 57 -5.937 4.303 -0.460 1.00 0.00 C ATOM 822 O VAL A 57 -6.090 5.517 -0.320 1.00 0.00 O ATOM 823 CB VAL A 57 -8.228 3.373 -0.801 1.00 0.00 C ATOM 824 CG1 VAL A 57 -9.225 2.306 -0.376 1.00 0.00 C ATOM 825 CG2 VAL A 57 -8.857 4.757 -0.743 1.00 0.00 C ATOM 0 H VAL A 57 -7.608 4.551 1.652 1.00 0.00 H new ATOM 0 HA VAL A 57 -6.553 2.310 0.049 1.00 0.00 H new ATOM 0 HB VAL A 57 -7.938 3.173 -1.833 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -10.109 2.361 -1.011 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -8.768 1.321 -0.474 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -9.513 2.470 0.662 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -9.747 4.779 -1.372 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -9.134 4.988 0.286 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -8.141 5.497 -1.101 1.00 0.00 H new ATOM 835 N PHE A 58 -4.887 3.773 -1.079 1.00 0.00 N ATOM 836 CA PHE A 58 -3.831 4.606 -1.641 1.00 0.00 C ATOM 837 C PHE A 58 -3.763 4.448 -3.157 1.00 0.00 C ATOM 838 O PHE A 58 -4.236 3.464 -3.726 1.00 0.00 O ATOM 839 CB PHE A 58 -2.481 4.245 -1.018 1.00 0.00 C ATOM 840 CG PHE A 58 -2.332 2.780 -0.718 1.00 0.00 C ATOM 841 CD1 PHE A 58 -3.130 2.170 0.235 1.00 0.00 C ATOM 842 CD2 PHE A 58 -1.394 2.014 -1.391 1.00 0.00 C ATOM 843 CE1 PHE A 58 -2.995 0.823 0.514 1.00 0.00 C ATOM 844 CE2 PHE A 58 -1.254 0.666 -1.117 1.00 0.00 C ATOM 845 CZ PHE A 58 -2.056 0.070 -0.164 1.00 0.00 C ATOM 0 H PHE A 58 -4.745 2.771 -1.204 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.062 5.646 -1.412 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.684 4.552 -1.695 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.352 4.812 -0.096 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.867 2.754 0.767 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -0.765 2.475 -2.138 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -3.623 0.360 1.261 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -0.518 0.080 -1.648 1.00 0.00 H new ATOM 0 HZ PHE A 58 -1.949 -0.983 0.051 1.00 0.00 H new ATOM 855 N PRO A 59 -3.160 5.440 -3.829 1.00 0.00 N ATOM 856 CA PRO A 59 -3.015 5.435 -5.288 1.00 0.00 C ATOM 857 C PRO A 59 -2.027 4.378 -5.768 1.00 0.00 C ATOM 858 O PRO A 59 -1.749 4.273 -6.963 1.00 0.00 O ATOM 859 CB PRO A 59 -2.489 6.839 -5.597 1.00 0.00 C ATOM 860 CG PRO A 59 -1.805 7.271 -4.346 1.00 0.00 C ATOM 861 CD PRO A 59 -2.574 6.644 -3.216 1.00 0.00 C ATOM 0 HA PRO A 59 -3.952 5.196 -5.790 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -1.800 6.827 -6.441 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -3.301 7.517 -5.859 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -0.765 6.946 -4.338 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -1.800 8.358 -4.259 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -1.924 6.392 -2.378 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -3.343 7.315 -2.832 1.00 0.00 H new ATOM 869 N SER A 60 -1.500 3.598 -4.831 1.00 0.00 N ATOM 870 CA SER A 60 -0.540 2.551 -5.159 1.00 0.00 C ATOM 871 C SER A 60 0.504 3.061 -6.147 1.00 0.00 C ATOM 872 O SER A 60 0.952 2.328 -7.029 1.00 0.00 O ATOM 873 CB SER A 60 -1.260 1.334 -5.743 1.00 0.00 C ATOM 874 OG SER A 60 -1.984 1.682 -6.910 1.00 0.00 O ATOM 0 H SER A 60 -1.721 3.671 -3.838 1.00 0.00 H new ATOM 0 HA SER A 60 -0.032 2.257 -4.240 1.00 0.00 H new ATOM 0 HB2 SER A 60 -0.533 0.557 -5.980 1.00 0.00 H new ATOM 0 HB3 SER A 60 -1.940 0.918 -5.000 1.00 0.00 H new ATOM 0 HG SER A 60 -1.654 2.537 -7.256 1.00 0.00 H new ATOM 880 N VAL A 61 0.888 4.325 -5.993 1.00 0.00 N ATOM 881 CA VAL A 61 1.880 4.935 -6.870 1.00 0.00 C ATOM 882 C VAL A 61 3.025 5.541 -6.067 1.00 0.00 C ATOM 883 O VAL A 61 4.164 5.597 -6.534 1.00 0.00 O ATOM 884 CB VAL A 61 1.251 6.029 -7.753 1.00 0.00 C ATOM 885 CG1 VAL A 61 0.093 5.464 -8.561 1.00 0.00 C ATOM 886 CG2 VAL A 61 0.794 7.203 -6.901 1.00 0.00 C ATOM 0 H VAL A 61 0.527 4.946 -5.269 1.00 0.00 H new ATOM 0 HA VAL A 61 2.268 4.142 -7.509 1.00 0.00 H new ATOM 0 HB VAL A 61 2.008 6.388 -8.450 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.338 6.252 -9.178 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.454 4.659 -9.200 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.668 5.076 -7.884 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.352 7.967 -7.541 1.00 0.00 H new ATOM 0 HG22 VAL A 61 0.053 6.861 -6.179 1.00 0.00 H new ATOM 0 HG23 VAL A 61 1.649 7.623 -6.372 1.00 0.00 H new ATOM 896 N LEU A 62 2.717 5.993 -4.857 1.00 0.00 N ATOM 897 CA LEU A 62 3.721 6.596 -3.987 1.00 0.00 C ATOM 898 C LEU A 62 4.433 5.531 -3.158 1.00 0.00 C ATOM 899 O LEU A 62 5.159 5.846 -2.215 1.00 0.00 O ATOM 900 CB LEU A 62 3.071 7.627 -3.063 1.00 0.00 C ATOM 901 CG LEU A 62 2.437 8.838 -3.749 1.00 0.00 C ATOM 902 CD1 LEU A 62 1.657 9.673 -2.746 1.00 0.00 C ATOM 903 CD2 LEU A 62 3.503 9.682 -4.433 1.00 0.00 C ATOM 0 H LEU A 62 1.780 5.954 -4.456 1.00 0.00 H new ATOM 0 HA LEU A 62 4.459 7.095 -4.616 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.303 7.125 -2.474 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.826 7.985 -2.363 1.00 0.00 H new ATOM 0 HG LEU A 62 1.743 8.478 -4.509 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.213 10.530 -3.253 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.868 9.066 -2.302 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.329 10.023 -1.963 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.034 10.539 -4.916 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.222 10.031 -3.692 1.00 0.00 H new ATOM 0 HD23 LEU A 62 4.018 9.081 -5.182 1.00 0.00 H new ATOM 915 N VAL A 63 4.220 4.269 -3.517 1.00 0.00 N ATOM 916 CA VAL A 63 4.844 3.157 -2.809 1.00 0.00 C ATOM 917 C VAL A 63 5.627 2.266 -3.766 1.00 0.00 C ATOM 918 O VAL A 63 5.380 2.267 -4.972 1.00 0.00 O ATOM 919 CB VAL A 63 3.795 2.303 -2.071 1.00 0.00 C ATOM 920 CG1 VAL A 63 2.965 3.167 -1.135 1.00 0.00 C ATOM 921 CG2 VAL A 63 2.906 1.575 -3.067 1.00 0.00 C ATOM 0 H VAL A 63 3.620 3.991 -4.294 1.00 0.00 H new ATOM 0 HA VAL A 63 5.528 3.590 -2.079 1.00 0.00 H new ATOM 0 HB VAL A 63 4.316 1.557 -1.471 1.00 0.00 H new ATOM 0 HG11 VAL A 63 2.230 2.546 -0.623 1.00 0.00 H new ATOM 0 HG12 VAL A 63 3.618 3.638 -0.400 1.00 0.00 H new ATOM 0 HG13 VAL A 63 2.452 3.937 -1.710 1.00 0.00 H new ATOM 0 HG21 VAL A 63 2.171 0.977 -2.529 1.00 0.00 H new ATOM 0 HG22 VAL A 63 2.392 2.302 -3.695 1.00 0.00 H new ATOM 0 HG23 VAL A 63 3.517 0.923 -3.692 1.00 0.00 H new ATOM 931 N GLU A 64 6.572 1.507 -3.220 1.00 0.00 N ATOM 932 CA GLU A 64 7.392 0.611 -4.027 1.00 0.00 C ATOM 933 C GLU A 64 7.200 -0.840 -3.594 1.00 0.00 C ATOM 934 O GLU A 64 6.639 -1.112 -2.534 1.00 0.00 O ATOM 935 CB GLU A 64 8.869 0.997 -3.916 1.00 0.00 C ATOM 936 CG GLU A 64 9.510 0.578 -2.604 1.00 0.00 C ATOM 937 CD GLU A 64 10.077 -0.827 -2.654 1.00 0.00 C ATOM 938 OE1 GLU A 64 10.984 -1.071 -3.477 1.00 0.00 O ATOM 939 OE2 GLU A 64 9.615 -1.683 -1.870 1.00 0.00 O ATOM 0 H GLU A 64 6.789 1.495 -2.223 1.00 0.00 H new ATOM 0 HA GLU A 64 7.076 0.707 -5.066 1.00 0.00 H new ATOM 0 HB2 GLU A 64 9.418 0.542 -4.741 1.00 0.00 H new ATOM 0 HB3 GLU A 64 8.963 2.077 -4.028 1.00 0.00 H new ATOM 0 HG2 GLU A 64 10.307 1.278 -2.353 1.00 0.00 H new ATOM 0 HG3 GLU A 64 8.769 0.639 -1.807 1.00 0.00 H new ATOM 946 N GLU A 65 7.669 -1.766 -4.424 1.00 0.00 N ATOM 947 CA GLU A 65 7.548 -3.188 -4.128 1.00 0.00 C ATOM 948 C GLU A 65 8.843 -3.732 -3.531 1.00 0.00 C ATOM 949 O GLU A 65 9.910 -3.634 -4.138 1.00 0.00 O ATOM 950 CB GLU A 65 7.192 -3.967 -5.396 1.00 0.00 C ATOM 951 CG GLU A 65 6.385 -5.227 -5.130 1.00 0.00 C ATOM 952 CD GLU A 65 6.456 -6.218 -6.275 1.00 0.00 C ATOM 953 OE1 GLU A 65 5.654 -6.090 -7.223 1.00 0.00 O ATOM 954 OE2 GLU A 65 7.316 -7.123 -6.223 1.00 0.00 O ATOM 0 H GLU A 65 8.136 -1.557 -5.306 1.00 0.00 H new ATOM 0 HA GLU A 65 6.750 -3.314 -3.396 1.00 0.00 H new ATOM 0 HB2 GLU A 65 6.626 -3.318 -6.064 1.00 0.00 H new ATOM 0 HB3 GLU A 65 8.111 -4.237 -5.916 1.00 0.00 H new ATOM 0 HG2 GLU A 65 6.750 -5.703 -4.220 1.00 0.00 H new ATOM 0 HG3 GLU A 65 5.344 -4.957 -4.953 1.00 0.00 H new ATOM 961 N LEU A 66 8.741 -4.305 -2.336 1.00 0.00 N ATOM 962 CA LEU A 66 9.903 -4.865 -1.655 1.00 0.00 C ATOM 963 C LEU A 66 10.302 -6.203 -2.268 1.00 0.00 C ATOM 964 O LEU A 66 9.905 -7.263 -1.783 1.00 0.00 O ATOM 965 CB LEU A 66 9.608 -5.041 -0.164 1.00 0.00 C ATOM 966 CG LEU A 66 9.385 -3.756 0.633 1.00 0.00 C ATOM 967 CD1 LEU A 66 8.435 -4.006 1.794 1.00 0.00 C ATOM 968 CD2 LEU A 66 10.710 -3.202 1.135 1.00 0.00 C ATOM 0 H LEU A 66 7.866 -4.394 -1.819 1.00 0.00 H new ATOM 0 HA LEU A 66 10.734 -4.170 -1.776 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.722 -5.667 -0.061 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.437 -5.586 0.288 1.00 0.00 H new ATOM 0 HG LEU A 66 8.932 -3.016 -0.027 1.00 0.00 H new ATOM 0 HD11 LEU A 66 8.288 -3.080 2.350 1.00 0.00 H new ATOM 0 HD12 LEU A 66 7.476 -4.355 1.411 1.00 0.00 H new ATOM 0 HD13 LEU A 66 8.859 -4.762 2.455 1.00 0.00 H new ATOM 0 HD21 LEU A 66 10.531 -2.287 1.700 1.00 0.00 H new ATOM 0 HD22 LEU A 66 11.192 -3.938 1.779 1.00 0.00 H new ATOM 0 HD23 LEU A 66 11.358 -2.983 0.286 1.00 0.00 H new