USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 355 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 31 LYS NZ :NH3+ -174:sc= 0.0281 (180deg=-0.0599) USER MOD Set 1.2: A 43 GLN : amide:sc= -0.2 K(o=-0.37,f=-3.3) USER MOD Set 1.3: A 49 GLN : amide:sc= -0.197 X(o=-0.37,f=-0.87) USER MOD Single : A 14 GLN : amide:sc= -1.83 K(o=-1.8,f=-7.3!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00479) USER MOD Single : A 35 SER OG : rot 180:sc= -0.0555 USER MOD Single : A 40 CYS SG : rot 68:sc= -1.55! USER MOD Single : A 48 SER OG : rot 54:sc= 0.188 USER MOD Single : A 55 LYS NZ :NH3+ 175:sc= -1.25 (180deg=-1.37) USER MOD Single : A 58 SER OG : rot 180:sc= -0.944 USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -0.964 -5.533 -4.383 1.00 0.00 N ATOM 105 CA LEU A 10 0.085 -4.621 -3.943 1.00 0.00 C ATOM 106 C LEU A 10 1.383 -4.877 -4.703 1.00 0.00 C ATOM 107 O LEU A 10 2.463 -4.908 -4.113 1.00 0.00 O ATOM 108 CB LEU A 10 0.323 -4.772 -2.439 1.00 0.00 C ATOM 109 CG LEU A 10 -0.582 -3.941 -1.530 1.00 0.00 C ATOM 110 CD1 LEU A 10 -2.045 -4.259 -1.797 1.00 0.00 C ATOM 111 CD2 LEU A 10 -0.239 -4.186 -0.067 1.00 0.00 C ATOM 0 HA LEU A 10 -0.242 -3.603 -4.152 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.202 -5.823 -2.176 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.359 -4.507 -2.227 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.415 -2.887 -1.750 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.674 -3.658 -1.140 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.283 -4.031 -2.836 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.228 -5.316 -1.606 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.893 -3.586 0.566 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.376 -5.242 0.167 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.798 -3.906 0.115 1.00 0.00 H new ATOM 123 N TRP A 11 1.269 -5.057 -6.014 1.00 0.00 N ATOM 124 CA TRP A 11 2.434 -5.307 -6.855 1.00 0.00 C ATOM 125 C TRP A 11 3.212 -4.020 -7.104 1.00 0.00 C ATOM 126 O TRP A 11 2.688 -2.923 -6.920 1.00 0.00 O ATOM 127 CB TRP A 11 2.003 -5.924 -8.187 1.00 0.00 C ATOM 128 CG TRP A 11 1.089 -5.042 -8.982 1.00 0.00 C ATOM 129 CD1 TRP A 11 1.301 -3.736 -9.322 1.00 0.00 C ATOM 130 CD2 TRP A 11 -0.182 -5.401 -9.534 1.00 0.00 C ATOM 131 NE1 TRP A 11 0.238 -3.262 -10.053 1.00 0.00 N ATOM 132 CE2 TRP A 11 -0.684 -4.264 -10.197 1.00 0.00 C ATOM 133 CE3 TRP A 11 -0.944 -6.573 -9.535 1.00 0.00 C ATOM 134 CZ2 TRP A 11 -1.913 -4.267 -10.852 1.00 0.00 C ATOM 135 CZ3 TRP A 11 -2.163 -6.574 -10.185 1.00 0.00 C ATOM 136 CH2 TRP A 11 -2.638 -5.428 -10.837 1.00 0.00 C ATOM 0 H TRP A 11 0.382 -5.035 -6.517 1.00 0.00 H new ATOM 0 HA TRP A 11 3.086 -6.007 -6.332 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.890 -6.145 -8.781 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.503 -6.873 -7.995 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.175 -3.161 -9.056 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.150 -2.317 -10.427 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.586 -7.462 -9.037 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.281 -3.384 -11.354 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -2.760 -7.474 -10.191 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.595 -5.462 -11.337 1.00 0.00 H new ATOM 147 N GLU A 12 4.465 -4.164 -7.524 1.00 0.00 N ATOM 148 CA GLU A 12 5.315 -3.011 -7.798 1.00 0.00 C ATOM 149 C GLU A 12 4.712 -2.139 -8.896 1.00 0.00 C ATOM 150 O GLU A 12 4.534 -2.583 -10.029 1.00 0.00 O ATOM 151 CB GLU A 12 6.717 -3.468 -8.207 1.00 0.00 C ATOM 152 CG GLU A 12 7.519 -4.069 -7.065 1.00 0.00 C ATOM 153 CD GLU A 12 8.817 -4.698 -7.531 1.00 0.00 C ATOM 154 OE1 GLU A 12 9.618 -3.993 -8.180 1.00 0.00 O ATOM 155 OE2 GLU A 12 9.032 -5.895 -7.248 1.00 0.00 O ATOM 0 H GLU A 12 4.914 -5.066 -7.682 1.00 0.00 H new ATOM 0 HA GLU A 12 5.386 -2.419 -6.885 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.631 -4.204 -9.006 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.263 -2.617 -8.615 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.739 -3.292 -6.332 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.915 -4.823 -6.559 1.00 0.00 H new ATOM 162 N GLY A 13 4.398 -0.894 -8.549 1.00 0.00 N ATOM 163 CA GLY A 13 3.818 0.021 -9.515 1.00 0.00 C ATOM 164 C GLY A 13 2.309 0.103 -9.401 1.00 0.00 C ATOM 165 O GLY A 13 1.624 0.431 -10.370 1.00 0.00 O ATOM 0 H GLY A 13 4.535 -0.503 -7.617 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.245 1.014 -9.372 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.087 -0.300 -10.522 1.00 0.00 H new ATOM 169 N GLN A 14 1.789 -0.197 -8.215 1.00 0.00 N ATOM 170 CA GLN A 14 0.350 -0.157 -7.980 1.00 0.00 C ATOM 171 C GLN A 14 -0.024 1.027 -7.095 1.00 0.00 C ATOM 172 O GLN A 14 0.402 1.113 -5.943 1.00 0.00 O ATOM 173 CB GLN A 14 -0.118 -1.461 -7.333 1.00 0.00 C ATOM 174 CG GLN A 14 -1.463 -1.345 -6.634 1.00 0.00 C ATOM 175 CD GLN A 14 -1.884 -2.636 -5.960 1.00 0.00 C ATOM 176 OE1 GLN A 14 -2.150 -2.665 -4.758 1.00 0.00 O ATOM 177 NE2 GLN A 14 -1.948 -3.714 -6.733 1.00 0.00 N ATOM 0 H GLN A 14 2.342 -0.470 -7.403 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.147 -0.038 -8.943 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.181 -2.234 -8.098 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.630 -1.788 -6.611 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.414 -0.550 -5.890 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.222 -1.055 -7.361 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -1.719 -3.645 -7.725 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.226 -4.611 -6.335 1.00 0.00 H new ATOM 186 N ASP A 15 -0.823 1.937 -7.640 1.00 0.00 N ATOM 187 CA ASP A 15 -1.256 3.117 -6.899 1.00 0.00 C ATOM 188 C ASP A 15 -2.121 2.722 -5.706 1.00 0.00 C ATOM 189 O ASP A 15 -3.232 2.218 -5.872 1.00 0.00 O ATOM 190 CB ASP A 15 -2.031 4.065 -7.816 1.00 0.00 C ATOM 191 CG ASP A 15 -1.285 4.365 -9.101 1.00 0.00 C ATOM 192 OD1 ASP A 15 -1.127 3.440 -9.925 1.00 0.00 O ATOM 193 OD2 ASP A 15 -0.861 5.525 -9.284 1.00 0.00 O ATOM 0 H ASP A 15 -1.184 1.881 -8.592 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.368 3.629 -6.527 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.999 3.624 -8.055 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.228 4.998 -7.287 1.00 0.00 H new ATOM 198 N VAL A 16 -1.604 2.953 -4.504 1.00 0.00 N ATOM 199 CA VAL A 16 -2.329 2.622 -3.283 1.00 0.00 C ATOM 200 C VAL A 16 -2.380 3.814 -2.334 1.00 0.00 C ATOM 201 O VAL A 16 -1.805 4.868 -2.611 1.00 0.00 O ATOM 202 CB VAL A 16 -1.686 1.427 -2.555 1.00 0.00 C ATOM 203 CG1 VAL A 16 -1.561 0.235 -3.492 1.00 0.00 C ATOM 204 CG2 VAL A 16 -0.329 1.816 -1.989 1.00 0.00 C ATOM 0 H VAL A 16 -0.685 3.368 -4.349 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.343 2.354 -3.580 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.331 1.139 -1.725 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.105 -0.600 -2.960 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.551 -0.057 -3.844 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.938 0.506 -4.344 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.111 0.960 -1.478 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.327 2.131 -2.801 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.451 2.637 -1.282 1.00 0.00 H new ATOM 214 N LEU A 17 -3.071 3.641 -1.213 1.00 0.00 N ATOM 215 CA LEU A 17 -3.198 4.703 -0.220 1.00 0.00 C ATOM 216 C LEU A 17 -2.675 4.243 1.137 1.00 0.00 C ATOM 217 O LEU A 17 -3.257 3.364 1.772 1.00 0.00 O ATOM 218 CB LEU A 17 -4.658 5.141 -0.096 1.00 0.00 C ATOM 219 CG LEU A 17 -5.371 5.481 -1.405 1.00 0.00 C ATOM 220 CD1 LEU A 17 -6.837 5.791 -1.150 1.00 0.00 C ATOM 221 CD2 LEU A 17 -4.687 6.652 -2.096 1.00 0.00 C ATOM 0 H LEU A 17 -3.552 2.776 -0.968 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.599 5.551 -0.551 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.214 4.346 0.401 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.700 6.014 0.555 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.315 4.614 -2.063 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.328 6.031 -2.093 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.319 4.923 -0.700 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.917 6.642 -0.473 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.208 6.880 -3.026 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.711 7.524 -1.443 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.652 6.391 -2.315 1.00 0.00 H new ATOM 233 N ALA A 18 -1.576 4.847 1.577 1.00 0.00 N ATOM 234 CA ALA A 18 -0.978 4.503 2.861 1.00 0.00 C ATOM 235 C ALA A 18 -1.487 5.420 3.968 1.00 0.00 C ATOM 236 O ALA A 18 -1.393 6.644 3.865 1.00 0.00 O ATOM 237 CB ALA A 18 0.540 4.573 2.772 1.00 0.00 C ATOM 0 H ALA A 18 -1.082 5.577 1.063 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.271 3.482 3.108 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.973 4.314 3.738 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.893 3.872 2.016 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.842 5.584 2.498 1.00 0.00 H new ATOM 343 N LEU A 25 -5.976 8.513 4.901 1.00 0.00 N ATOM 344 CA LEU A 25 -5.204 7.784 3.901 1.00 0.00 C ATOM 345 C LEU A 25 -4.367 8.740 3.056 1.00 0.00 C ATOM 346 O LEU A 25 -4.833 9.810 2.666 1.00 0.00 O ATOM 347 CB LEU A 25 -6.136 6.972 3.000 1.00 0.00 C ATOM 348 CG LEU A 25 -7.057 5.979 3.710 1.00 0.00 C ATOM 349 CD1 LEU A 25 -7.988 5.308 2.712 1.00 0.00 C ATOM 350 CD2 LEU A 25 -6.242 4.939 4.464 1.00 0.00 C ATOM 0 HA LEU A 25 -4.530 7.104 4.423 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.753 7.666 2.430 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.527 6.423 2.282 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.664 6.527 4.431 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.636 4.605 3.235 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.598 6.064 2.218 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.399 4.773 1.967 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.915 4.241 4.963 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.609 4.395 3.763 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.618 5.435 5.207 1.00 0.00 H new ATOM 362 N TYR A 26 -3.130 8.344 2.775 1.00 0.00 N ATOM 363 CA TYR A 26 -2.228 9.166 1.977 1.00 0.00 C ATOM 364 C TYR A 26 -1.868 8.466 0.670 1.00 0.00 C ATOM 365 O TYR A 26 -1.820 7.237 0.602 1.00 0.00 O ATOM 366 CB TYR A 26 -0.957 9.481 2.767 1.00 0.00 C ATOM 367 CG TYR A 26 -1.174 10.462 3.896 1.00 0.00 C ATOM 368 CD1 TYR A 26 -2.196 10.277 4.818 1.00 0.00 C ATOM 369 CD2 TYR A 26 -0.355 11.576 4.041 1.00 0.00 C ATOM 370 CE1 TYR A 26 -2.398 11.172 5.851 1.00 0.00 C ATOM 371 CE2 TYR A 26 -0.549 12.475 5.072 1.00 0.00 C ATOM 372 CZ TYR A 26 -1.572 12.269 5.974 1.00 0.00 C ATOM 373 OH TYR A 26 -1.769 13.162 7.002 1.00 0.00 O ATOM 0 H TYR A 26 -2.730 7.460 3.088 1.00 0.00 H new ATOM 0 HA TYR A 26 -2.740 10.099 1.740 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.554 8.554 3.175 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.207 9.883 2.086 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.844 9.418 4.726 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.446 11.741 3.336 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -3.199 11.013 6.558 1.00 0.00 H new ATOM 0 HE2 TYR A 26 0.097 13.335 5.171 1.00 0.00 H new ATOM 0 HH TYR A 26 -1.101 13.877 6.946 1.00 0.00 H new ATOM 383 N LEU A 27 -1.614 9.257 -0.367 1.00 0.00 N ATOM 384 CA LEU A 27 -1.256 8.715 -1.673 1.00 0.00 C ATOM 385 C LEU A 27 0.130 8.080 -1.639 1.00 0.00 C ATOM 386 O LEU A 27 1.121 8.744 -1.337 1.00 0.00 O ATOM 387 CB LEU A 27 -1.298 9.818 -2.733 1.00 0.00 C ATOM 388 CG LEU A 27 -1.656 9.372 -4.151 1.00 0.00 C ATOM 389 CD1 LEU A 27 -2.012 10.572 -5.015 1.00 0.00 C ATOM 390 CD2 LEU A 27 -0.506 8.590 -4.770 1.00 0.00 C ATOM 0 H LEU A 27 -1.649 10.276 -0.329 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.982 7.944 -1.930 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.020 10.571 -2.417 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.323 10.304 -2.762 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.527 8.719 -4.096 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.264 10.235 -6.020 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.867 11.091 -4.582 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.161 11.251 -5.063 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.778 8.280 -5.779 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.382 9.220 -4.811 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.298 7.708 -4.164 1.00 0.00 H new ATOM 402 N GLY A 28 0.193 6.790 -1.952 1.00 0.00 N ATOM 403 CA GLY A 28 1.463 6.087 -1.953 1.00 0.00 C ATOM 404 C GLY A 28 1.607 5.153 -3.138 1.00 0.00 C ATOM 405 O GLY A 28 0.619 4.623 -3.646 1.00 0.00 O ATOM 0 H GLY A 28 -0.613 6.218 -2.205 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.276 6.812 -1.965 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.559 5.515 -1.030 1.00 0.00 H new ATOM 409 N THR A 29 2.844 4.949 -3.581 1.00 0.00 N ATOM 410 CA THR A 29 3.115 4.075 -4.716 1.00 0.00 C ATOM 411 C THR A 29 3.920 2.853 -4.288 1.00 0.00 C ATOM 412 O THR A 29 4.990 2.981 -3.692 1.00 0.00 O ATOM 413 CB THR A 29 3.881 4.818 -5.827 1.00 0.00 C ATOM 414 OG1 THR A 29 3.088 5.898 -6.331 1.00 0.00 O ATOM 415 CG2 THR A 29 4.240 3.871 -6.962 1.00 0.00 C ATOM 0 H THR A 29 3.674 5.377 -3.171 1.00 0.00 H new ATOM 0 HA THR A 29 2.149 3.752 -5.105 1.00 0.00 H new ATOM 0 HB THR A 29 4.803 5.214 -5.401 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.583 6.366 -7.036 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.780 4.418 -7.735 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.869 3.067 -6.580 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.329 3.449 -7.386 1.00 0.00 H new ATOM 423 N ILE A 30 3.400 1.670 -4.596 1.00 0.00 N ATOM 424 CA ILE A 30 4.072 0.426 -4.245 1.00 0.00 C ATOM 425 C ILE A 30 5.460 0.354 -4.873 1.00 0.00 C ATOM 426 O ILE A 30 5.603 0.040 -6.055 1.00 0.00 O ATOM 427 CB ILE A 30 3.255 -0.801 -4.692 1.00 0.00 C ATOM 428 CG1 ILE A 30 1.872 -0.786 -4.036 1.00 0.00 C ATOM 429 CG2 ILE A 30 3.996 -2.085 -4.349 1.00 0.00 C ATOM 430 CD1 ILE A 30 1.909 -1.034 -2.544 1.00 0.00 C ATOM 0 H ILE A 30 2.515 1.547 -5.088 1.00 0.00 H new ATOM 0 HA ILE A 30 4.166 0.414 -3.159 1.00 0.00 H new ATOM 0 HB ILE A 30 3.125 -0.758 -5.773 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.400 0.178 -4.224 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.247 -1.545 -4.507 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.406 -2.943 -4.671 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.960 -2.096 -4.858 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.154 -2.137 -3.272 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.895 -1.009 -2.146 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.352 -2.010 -2.348 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.507 -0.261 -2.061 1.00 0.00 H new ATOM 442 N LYS A 31 6.480 0.646 -4.074 1.00 0.00 N ATOM 443 CA LYS A 31 7.859 0.612 -4.549 1.00 0.00 C ATOM 444 C LYS A 31 8.447 -0.789 -4.414 1.00 0.00 C ATOM 445 O LYS A 31 9.126 -1.278 -5.316 1.00 0.00 O ATOM 446 CB LYS A 31 8.713 1.613 -3.769 1.00 0.00 C ATOM 447 CG LYS A 31 8.011 2.932 -3.498 1.00 0.00 C ATOM 448 CD LYS A 31 7.498 3.565 -4.781 1.00 0.00 C ATOM 449 CE LYS A 31 8.555 4.446 -5.429 1.00 0.00 C ATOM 450 NZ LYS A 31 7.947 5.543 -6.232 1.00 0.00 N ATOM 0 H LYS A 31 6.378 0.909 -3.094 1.00 0.00 H new ATOM 0 HA LYS A 31 7.861 0.887 -5.604 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.006 1.165 -2.819 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.630 1.807 -4.326 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.178 2.768 -2.814 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.700 3.617 -3.003 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.197 2.783 -5.478 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.610 4.159 -4.565 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.195 4.873 -4.657 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.192 3.837 -6.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.695 6.058 -6.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.278 5.141 -6.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.443 6.197 -5.600 1.00 0.00 H new ATOM 464 N LYS A 32 8.180 -1.430 -3.281 1.00 0.00 N ATOM 465 CA LYS A 32 8.680 -2.776 -3.028 1.00 0.00 C ATOM 466 C LYS A 32 7.628 -3.623 -2.319 1.00 0.00 C ATOM 467 O LYS A 32 6.724 -3.094 -1.672 1.00 0.00 O ATOM 468 CB LYS A 32 9.956 -2.719 -2.185 1.00 0.00 C ATOM 469 CG LYS A 32 10.851 -3.934 -2.353 1.00 0.00 C ATOM 470 CD LYS A 32 11.842 -4.059 -1.207 1.00 0.00 C ATOM 471 CE LYS A 32 13.137 -3.321 -1.507 1.00 0.00 C ATOM 472 NZ LYS A 32 14.010 -4.087 -2.438 1.00 0.00 N ATOM 0 H LYS A 32 7.620 -1.039 -2.523 1.00 0.00 H new ATOM 0 HA LYS A 32 8.907 -3.238 -3.989 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.518 -1.824 -2.452 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.683 -2.622 -1.134 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.238 -4.834 -2.405 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.392 -3.861 -3.297 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.398 -3.660 -0.295 1.00 0.00 H new ATOM 0 HD3 LYS A 32 12.056 -5.112 -1.023 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.908 -2.348 -1.942 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.673 -3.136 -0.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.911 -3.582 -2.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 14.194 -5.031 -2.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 13.536 -4.183 -3.359 1.00 0.00 H new ATOM 486 N VAL A 33 7.752 -4.941 -2.444 1.00 0.00 N ATOM 487 CA VAL A 33 6.813 -5.861 -1.813 1.00 0.00 C ATOM 488 C VAL A 33 7.542 -7.042 -1.182 1.00 0.00 C ATOM 489 O VAL A 33 8.106 -7.883 -1.882 1.00 0.00 O ATOM 490 CB VAL A 33 5.780 -6.390 -2.825 1.00 0.00 C ATOM 491 CG1 VAL A 33 6.471 -6.869 -4.093 1.00 0.00 C ATOM 492 CG2 VAL A 33 4.952 -7.506 -2.206 1.00 0.00 C ATOM 0 H VAL A 33 8.494 -5.395 -2.977 1.00 0.00 H new ATOM 0 HA VAL A 33 6.294 -5.301 -1.035 1.00 0.00 H new ATOM 0 HB VAL A 33 5.108 -5.574 -3.092 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.725 -7.239 -4.796 1.00 0.00 H new ATOM 0 HG12 VAL A 33 7.016 -6.041 -4.545 1.00 0.00 H new ATOM 0 HG13 VAL A 33 7.167 -7.671 -3.847 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.227 -7.868 -2.935 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.608 -8.324 -1.909 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.427 -7.126 -1.330 1.00 0.00 H new ATOM 502 N ASP A 34 7.525 -7.100 0.145 1.00 0.00 N ATOM 503 CA ASP A 34 8.182 -8.179 0.872 1.00 0.00 C ATOM 504 C ASP A 34 7.157 -9.161 1.431 1.00 0.00 C ATOM 505 O ASP A 34 6.264 -8.778 2.186 1.00 0.00 O ATOM 506 CB ASP A 34 9.036 -7.612 2.007 1.00 0.00 C ATOM 507 CG ASP A 34 10.457 -7.316 1.570 1.00 0.00 C ATOM 508 OD1 ASP A 34 11.128 -8.241 1.063 1.00 0.00 O ATOM 509 OD2 ASP A 34 10.899 -6.160 1.734 1.00 0.00 O ATOM 0 H ASP A 34 7.063 -6.412 0.739 1.00 0.00 H new ATOM 0 HA ASP A 34 8.827 -8.713 0.175 1.00 0.00 H new ATOM 0 HB2 ASP A 34 8.576 -6.697 2.382 1.00 0.00 H new ATOM 0 HB3 ASP A 34 9.054 -8.322 2.834 1.00 0.00 H new ATOM 514 N SER A 35 7.293 -10.429 1.055 1.00 0.00 N ATOM 515 CA SER A 35 6.376 -11.465 1.515 1.00 0.00 C ATOM 516 C SER A 35 6.752 -11.941 2.915 1.00 0.00 C ATOM 517 O SER A 35 5.884 -12.201 3.748 1.00 0.00 O ATOM 518 CB SER A 35 6.379 -12.647 0.544 1.00 0.00 C ATOM 519 OG SER A 35 7.496 -13.490 0.771 1.00 0.00 O ATOM 0 H SER A 35 8.029 -10.763 0.433 1.00 0.00 H new ATOM 0 HA SER A 35 5.374 -11.038 1.552 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.458 -13.219 0.659 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.399 -12.279 -0.482 1.00 0.00 H new ATOM 0 HG SER A 35 7.474 -14.239 0.139 1.00 0.00 H new ATOM 525 N ALA A 36 8.052 -12.053 3.165 1.00 0.00 N ATOM 526 CA ALA A 36 8.545 -12.495 4.464 1.00 0.00 C ATOM 527 C ALA A 36 7.874 -11.726 5.597 1.00 0.00 C ATOM 528 O ALA A 36 7.263 -12.319 6.485 1.00 0.00 O ATOM 529 CB ALA A 36 10.056 -12.336 4.537 1.00 0.00 C ATOM 0 H ALA A 36 8.783 -11.844 2.485 1.00 0.00 H new ATOM 0 HA ALA A 36 8.296 -13.550 4.580 1.00 0.00 H new ATOM 0 HB1 ALA A 36 10.410 -12.670 5.512 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.523 -12.936 3.756 1.00 0.00 H new ATOM 0 HB3 ALA A 36 10.319 -11.288 4.395 1.00 0.00 H new ATOM 535 N ARG A 37 7.994 -10.403 5.559 1.00 0.00 N ATOM 536 CA ARG A 37 7.401 -9.553 6.584 1.00 0.00 C ATOM 537 C ARG A 37 5.999 -9.108 6.177 1.00 0.00 C ATOM 538 O ARG A 37 5.358 -8.327 6.879 1.00 0.00 O ATOM 539 CB ARG A 37 8.284 -8.329 6.835 1.00 0.00 C ATOM 540 CG ARG A 37 9.447 -8.599 7.775 1.00 0.00 C ATOM 541 CD ARG A 37 9.974 -7.314 8.394 1.00 0.00 C ATOM 542 NE ARG A 37 9.046 -6.759 9.376 1.00 0.00 N ATOM 543 CZ ARG A 37 9.355 -5.762 10.198 1.00 0.00 C ATOM 544 NH1 ARG A 37 10.562 -5.213 10.155 1.00 0.00 N ATOM 545 NH2 ARG A 37 8.457 -5.312 11.065 1.00 0.00 N ATOM 0 H ARG A 37 8.496 -9.897 4.830 1.00 0.00 H new ATOM 0 HA ARG A 37 7.326 -10.133 7.504 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.674 -7.971 5.882 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.671 -7.528 7.249 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.128 -9.280 8.564 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.249 -9.097 7.230 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.934 -7.509 8.872 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.152 -6.580 7.608 1.00 0.00 H new ATOM 0 HE ARG A 37 8.109 -7.159 9.434 1.00 0.00 H new ATOM 0 HH11 ARG A 37 11.255 -5.556 9.490 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.797 -4.448 10.787 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.528 -5.732 11.101 1.00 0.00 H new ATOM 0 HH22 ARG A 37 8.696 -4.547 11.695 1.00 0.00 H new ATOM 559 N GLU A 38 5.532 -9.610 5.038 1.00 0.00 N ATOM 560 CA GLU A 38 4.207 -9.262 4.538 1.00 0.00 C ATOM 561 C GLU A 38 4.002 -7.750 4.546 1.00 0.00 C ATOM 562 O GLU A 38 3.032 -7.247 5.113 1.00 0.00 O ATOM 563 CB GLU A 38 3.125 -9.939 5.382 1.00 0.00 C ATOM 564 CG GLU A 38 2.964 -11.422 5.090 1.00 0.00 C ATOM 565 CD GLU A 38 1.606 -11.954 5.506 1.00 0.00 C ATOM 566 OE1 GLU A 38 1.318 -11.959 6.721 1.00 0.00 O ATOM 567 OE2 GLU A 38 0.833 -12.366 4.617 1.00 0.00 O ATOM 0 H GLU A 38 6.051 -10.258 4.445 1.00 0.00 H new ATOM 0 HA GLU A 38 4.130 -9.616 3.510 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.365 -9.809 6.437 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.173 -9.437 5.207 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.107 -11.596 4.024 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.743 -11.978 5.611 1.00 0.00 H new ATOM 574 N VAL A 39 4.923 -7.030 3.913 1.00 0.00 N ATOM 575 CA VAL A 39 4.844 -5.576 3.846 1.00 0.00 C ATOM 576 C VAL A 39 5.084 -5.077 2.426 1.00 0.00 C ATOM 577 O VAL A 39 5.332 -5.867 1.514 1.00 0.00 O ATOM 578 CB VAL A 39 5.866 -4.915 4.790 1.00 0.00 C ATOM 579 CG1 VAL A 39 5.977 -5.696 6.090 1.00 0.00 C ATOM 580 CG2 VAL A 39 7.222 -4.800 4.110 1.00 0.00 C ATOM 0 H VAL A 39 5.733 -7.430 3.439 1.00 0.00 H new ATOM 0 HA VAL A 39 3.838 -5.299 4.160 1.00 0.00 H new ATOM 0 HB VAL A 39 5.517 -3.910 5.028 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.704 -5.213 6.743 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.005 -5.721 6.584 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.302 -6.714 5.876 1.00 0.00 H new ATOM 0 HG21 VAL A 39 7.932 -4.331 4.791 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.580 -5.794 3.841 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.127 -4.193 3.210 1.00 0.00 H new ATOM 590 N CYS A 40 5.007 -3.764 2.245 1.00 0.00 N ATOM 591 CA CYS A 40 5.216 -3.159 0.934 1.00 0.00 C ATOM 592 C CYS A 40 5.816 -1.763 1.069 1.00 0.00 C ATOM 593 O CYS A 40 5.211 -0.869 1.662 1.00 0.00 O ATOM 594 CB CYS A 40 3.895 -3.087 0.167 1.00 0.00 C ATOM 595 SG CYS A 40 3.182 -4.701 -0.229 1.00 0.00 S ATOM 0 H CYS A 40 4.801 -3.097 2.989 1.00 0.00 H new ATOM 0 HA CYS A 40 5.916 -3.784 0.380 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.176 -2.519 0.757 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.055 -2.535 -0.759 1.00 0.00 H new ATOM 0 HG CYS A 40 2.799 -5.287 0.867 1.00 0.00 H new ATOM 601 N LEU A 41 7.011 -1.583 0.516 1.00 0.00 N ATOM 602 CA LEU A 41 7.695 -0.296 0.576 1.00 0.00 C ATOM 603 C LEU A 41 7.020 0.722 -0.337 1.00 0.00 C ATOM 604 O LEU A 41 7.147 0.656 -1.560 1.00 0.00 O ATOM 605 CB LEU A 41 9.164 -0.459 0.179 1.00 0.00 C ATOM 606 CG LEU A 41 10.053 0.768 0.382 1.00 0.00 C ATOM 607 CD1 LEU A 41 10.669 0.757 1.773 1.00 0.00 C ATOM 608 CD2 LEU A 41 11.138 0.822 -0.683 1.00 0.00 C ATOM 0 H LEU A 41 7.526 -2.312 0.021 1.00 0.00 H new ATOM 0 HA LEU A 41 7.640 0.070 1.601 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.585 -1.286 0.751 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.206 -0.744 -0.872 1.00 0.00 H new ATOM 0 HG LEU A 41 9.434 1.661 0.288 1.00 0.00 H new ATOM 0 HD11 LEU A 41 11.298 1.638 1.899 1.00 0.00 H new ATOM 0 HD12 LEU A 41 9.877 0.767 2.522 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.274 -0.142 1.896 1.00 0.00 H new ATOM 0 HD21 LEU A 41 11.761 1.702 -0.523 1.00 0.00 H new ATOM 0 HD22 LEU A 41 11.754 -0.075 -0.621 1.00 0.00 H new ATOM 0 HD23 LEU A 41 10.677 0.878 -1.669 1.00 0.00 H new ATOM 620 N VAL A 42 6.303 1.666 0.265 1.00 0.00 N ATOM 621 CA VAL A 42 5.610 2.701 -0.493 1.00 0.00 C ATOM 622 C VAL A 42 6.323 4.042 -0.370 1.00 0.00 C ATOM 623 O VAL A 42 6.953 4.330 0.648 1.00 0.00 O ATOM 624 CB VAL A 42 4.153 2.861 -0.021 1.00 0.00 C ATOM 625 CG1 VAL A 42 3.436 3.917 -0.849 1.00 0.00 C ATOM 626 CG2 VAL A 42 3.421 1.530 -0.090 1.00 0.00 C ATOM 0 H VAL A 42 6.187 1.735 1.276 1.00 0.00 H new ATOM 0 HA VAL A 42 5.613 2.386 -1.536 1.00 0.00 H new ATOM 0 HB VAL A 42 4.161 3.192 1.018 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.408 4.016 -0.501 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.949 4.873 -0.743 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.437 3.620 -1.898 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.393 1.662 0.247 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.422 1.167 -1.118 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.923 0.805 0.551 1.00 0.00 H new ATOM 636 N GLN A 43 6.220 4.859 -1.413 1.00 0.00 N ATOM 637 CA GLN A 43 6.856 6.171 -1.421 1.00 0.00 C ATOM 638 C GLN A 43 5.813 7.282 -1.350 1.00 0.00 C ATOM 639 O GLN A 43 4.685 7.120 -1.816 1.00 0.00 O ATOM 640 CB GLN A 43 7.711 6.339 -2.678 1.00 0.00 C ATOM 641 CG GLN A 43 8.168 7.769 -2.917 1.00 0.00 C ATOM 642 CD GLN A 43 8.669 7.993 -4.330 1.00 0.00 C ATOM 643 OE1 GLN A 43 7.883 8.209 -5.253 1.00 0.00 O ATOM 644 NE2 GLN A 43 9.984 7.944 -4.507 1.00 0.00 N ATOM 0 H GLN A 43 5.702 4.636 -2.263 1.00 0.00 H new ATOM 0 HA GLN A 43 7.497 6.241 -0.542 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.587 5.695 -2.600 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.141 5.999 -3.543 1.00 0.00 H new ATOM 0 HG2 GLN A 43 7.340 8.449 -2.717 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.961 8.016 -2.211 1.00 0.00 H new ATOM 0 HE21 GLN A 43 10.599 7.762 -3.714 1.00 0.00 H new ATOM 0 HE22 GLN A 43 10.379 8.088 -5.436 1.00 0.00 H new ATOM 653 N PHE A 44 6.197 8.411 -0.762 1.00 0.00 N ATOM 654 CA PHE A 44 5.295 9.548 -0.628 1.00 0.00 C ATOM 655 C PHE A 44 5.747 10.708 -1.511 1.00 0.00 C ATOM 656 O PHE A 44 6.896 10.756 -1.950 1.00 0.00 O ATOM 657 CB PHE A 44 5.225 10.002 0.831 1.00 0.00 C ATOM 658 CG PHE A 44 4.951 8.882 1.794 1.00 0.00 C ATOM 659 CD1 PHE A 44 3.964 7.947 1.527 1.00 0.00 C ATOM 660 CD2 PHE A 44 5.682 8.763 2.966 1.00 0.00 C ATOM 661 CE1 PHE A 44 3.710 6.916 2.412 1.00 0.00 C ATOM 662 CE2 PHE A 44 5.433 7.734 3.854 1.00 0.00 C ATOM 663 CZ PHE A 44 4.446 6.809 3.576 1.00 0.00 C ATOM 0 H PHE A 44 7.127 8.562 -0.371 1.00 0.00 H new ATOM 0 HA PHE A 44 4.303 9.232 -0.951 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.167 10.480 1.100 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.445 10.756 0.932 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.387 8.025 0.617 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.456 9.483 3.188 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.937 6.195 2.194 1.00 0.00 H new ATOM 0 HE2 PHE A 44 6.009 7.653 4.764 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.250 6.003 4.268 1.00 0.00 H new ATOM 673 N GLU A 45 4.834 11.640 -1.768 1.00 0.00 N ATOM 674 CA GLU A 45 5.138 12.798 -2.599 1.00 0.00 C ATOM 675 C GLU A 45 6.406 13.497 -2.116 1.00 0.00 C ATOM 676 O GLU A 45 7.031 14.255 -2.858 1.00 0.00 O ATOM 677 CB GLU A 45 3.966 13.781 -2.592 1.00 0.00 C ATOM 678 CG GLU A 45 2.652 13.165 -3.040 1.00 0.00 C ATOM 679 CD GLU A 45 1.560 14.198 -3.237 1.00 0.00 C ATOM 680 OE1 GLU A 45 1.497 15.156 -2.437 1.00 0.00 O ATOM 681 OE2 GLU A 45 0.768 14.049 -4.191 1.00 0.00 O ATOM 0 H GLU A 45 3.878 11.615 -1.412 1.00 0.00 H new ATOM 0 HA GLU A 45 5.303 12.448 -3.618 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.845 14.182 -1.586 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.204 14.622 -3.244 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.808 12.625 -3.974 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.326 12.435 -2.299 1.00 0.00 H new ATOM 688 N ASP A 46 6.778 13.237 -0.868 1.00 0.00 N ATOM 689 CA ASP A 46 7.971 13.840 -0.284 1.00 0.00 C ATOM 690 C ASP A 46 9.162 12.891 -0.380 1.00 0.00 C ATOM 691 O ASP A 46 9.911 12.719 0.582 1.00 0.00 O ATOM 692 CB ASP A 46 7.717 14.213 1.177 1.00 0.00 C ATOM 693 CG ASP A 46 8.887 14.951 1.798 1.00 0.00 C ATOM 694 OD1 ASP A 46 9.448 15.843 1.128 1.00 0.00 O ATOM 695 OD2 ASP A 46 9.242 14.635 2.953 1.00 0.00 O ATOM 0 H ASP A 46 6.271 12.613 -0.241 1.00 0.00 H new ATOM 0 HA ASP A 46 8.203 14.744 -0.846 1.00 0.00 H new ATOM 0 HB2 ASP A 46 6.824 14.835 1.240 1.00 0.00 H new ATOM 0 HB3 ASP A 46 7.516 13.308 1.750 1.00 0.00 H new ATOM 700 N ASP A 47 9.330 12.277 -1.546 1.00 0.00 N ATOM 701 CA ASP A 47 10.430 11.346 -1.768 1.00 0.00 C ATOM 702 C ASP A 47 10.677 10.491 -0.529 1.00 0.00 C ATOM 703 O ASP A 47 11.788 10.012 -0.304 1.00 0.00 O ATOM 704 CB ASP A 47 11.704 12.106 -2.140 1.00 0.00 C ATOM 705 CG ASP A 47 11.557 12.883 -3.433 1.00 0.00 C ATOM 706 OD1 ASP A 47 11.039 12.310 -4.415 1.00 0.00 O ATOM 707 OD2 ASP A 47 11.960 14.065 -3.464 1.00 0.00 O ATOM 0 H ASP A 47 8.719 12.407 -2.352 1.00 0.00 H new ATOM 0 HA ASP A 47 10.155 10.689 -2.593 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.962 12.793 -1.334 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.530 11.401 -2.235 1.00 0.00 H new ATOM 712 N SER A 48 9.633 10.305 0.273 1.00 0.00 N ATOM 713 CA SER A 48 9.737 9.512 1.492 1.00 0.00 C ATOM 714 C SER A 48 9.386 8.052 1.222 1.00 0.00 C ATOM 715 O SER A 48 8.217 7.703 1.065 1.00 0.00 O ATOM 716 CB SER A 48 8.816 10.078 2.574 1.00 0.00 C ATOM 717 OG SER A 48 9.411 11.189 3.221 1.00 0.00 O ATOM 0 H SER A 48 8.706 10.693 0.100 1.00 0.00 H new ATOM 0 HA SER A 48 10.768 9.561 1.841 1.00 0.00 H new ATOM 0 HB2 SER A 48 7.868 10.378 2.128 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.592 9.303 3.307 1.00 0.00 H new ATOM 0 HG SER A 48 9.674 11.855 2.552 1.00 0.00 H new ATOM 723 N GLN A 49 10.409 7.204 1.171 1.00 0.00 N ATOM 724 CA GLN A 49 10.209 5.781 0.919 1.00 0.00 C ATOM 725 C GLN A 49 10.457 4.965 2.183 1.00 0.00 C ATOM 726 O GLN A 49 11.565 4.955 2.721 1.00 0.00 O ATOM 727 CB GLN A 49 11.136 5.305 -0.200 1.00 0.00 C ATOM 728 CG GLN A 49 11.336 6.332 -1.303 1.00 0.00 C ATOM 729 CD GLN A 49 12.417 5.928 -2.287 1.00 0.00 C ATOM 730 OE1 GLN A 49 12.903 4.797 -2.264 1.00 0.00 O ATOM 731 NE2 GLN A 49 12.800 6.854 -3.159 1.00 0.00 N ATOM 0 H GLN A 49 11.383 7.477 1.301 1.00 0.00 H new ATOM 0 HA GLN A 49 9.174 5.634 0.611 1.00 0.00 H new ATOM 0 HB2 GLN A 49 12.106 5.049 0.227 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.728 4.392 -0.634 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.397 6.473 -1.838 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.596 7.292 -0.858 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.370 7.779 -3.143 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.524 6.640 -3.845 1.00 0.00 H new ATOM 740 N PHE A 50 9.419 4.282 2.654 1.00 0.00 N ATOM 741 CA PHE A 50 9.524 3.463 3.856 1.00 0.00 C ATOM 742 C PHE A 50 8.772 2.147 3.685 1.00 0.00 C ATOM 743 O PHE A 50 8.116 1.921 2.667 1.00 0.00 O ATOM 744 CB PHE A 50 8.977 4.223 5.066 1.00 0.00 C ATOM 745 CG PHE A 50 9.577 3.785 6.371 1.00 0.00 C ATOM 746 CD1 PHE A 50 10.912 4.029 6.651 1.00 0.00 C ATOM 747 CD2 PHE A 50 8.807 3.131 7.318 1.00 0.00 C ATOM 748 CE1 PHE A 50 11.467 3.626 7.851 1.00 0.00 C ATOM 749 CE2 PHE A 50 9.356 2.726 8.520 1.00 0.00 C ATOM 750 CZ PHE A 50 10.688 2.975 8.787 1.00 0.00 C ATOM 0 H PHE A 50 8.495 4.279 2.222 1.00 0.00 H new ATOM 0 HA PHE A 50 10.578 3.240 4.022 1.00 0.00 H new ATOM 0 HB2 PHE A 50 9.162 5.288 4.930 1.00 0.00 H new ATOM 0 HB3 PHE A 50 7.896 4.090 5.110 1.00 0.00 H new ATOM 0 HD1 PHE A 50 11.526 4.540 5.924 1.00 0.00 H new ATOM 0 HD2 PHE A 50 7.765 2.935 7.115 1.00 0.00 H new ATOM 0 HE1 PHE A 50 12.509 3.820 8.056 1.00 0.00 H new ATOM 0 HE2 PHE A 50 8.744 2.216 9.249 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.119 2.661 9.726 1.00 0.00 H new ATOM 760 N LEU A 51 8.872 1.281 4.688 1.00 0.00 N ATOM 761 CA LEU A 51 8.201 -0.014 4.650 1.00 0.00 C ATOM 762 C LEU A 51 6.816 0.071 5.282 1.00 0.00 C ATOM 763 O LEU A 51 6.684 0.250 6.492 1.00 0.00 O ATOM 764 CB LEU A 51 9.041 -1.067 5.375 1.00 0.00 C ATOM 765 CG LEU A 51 10.272 -1.578 4.625 1.00 0.00 C ATOM 766 CD1 LEU A 51 11.173 -2.373 5.557 1.00 0.00 C ATOM 767 CD2 LEU A 51 9.855 -2.425 3.431 1.00 0.00 C ATOM 0 H LEU A 51 9.411 1.452 5.537 1.00 0.00 H new ATOM 0 HA LEU A 51 8.086 -0.305 3.606 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.368 -0.649 6.327 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.401 -1.919 5.604 1.00 0.00 H new ATOM 0 HG LEU A 51 10.833 -0.719 4.257 1.00 0.00 H new ATOM 0 HD11 LEU A 51 12.044 -2.729 5.006 1.00 0.00 H new ATOM 0 HD12 LEU A 51 11.499 -1.736 6.379 1.00 0.00 H new ATOM 0 HD13 LEU A 51 10.623 -3.226 5.955 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.743 -2.780 2.909 1.00 0.00 H new ATOM 0 HD22 LEU A 51 9.271 -3.278 3.776 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.251 -1.824 2.752 1.00 0.00 H new ATOM 779 N VAL A 52 5.784 -0.061 4.453 1.00 0.00 N ATOM 780 CA VAL A 52 4.408 -0.002 4.931 1.00 0.00 C ATOM 781 C VAL A 52 3.772 -1.388 4.947 1.00 0.00 C ATOM 782 O VAL A 52 3.678 -2.052 3.914 1.00 0.00 O ATOM 783 CB VAL A 52 3.550 0.934 4.058 1.00 0.00 C ATOM 784 CG1 VAL A 52 2.182 1.147 4.688 1.00 0.00 C ATOM 785 CG2 VAL A 52 4.261 2.262 3.845 1.00 0.00 C ATOM 0 H VAL A 52 5.876 -0.209 3.448 1.00 0.00 H new ATOM 0 HA VAL A 52 4.442 0.391 5.947 1.00 0.00 H new ATOM 0 HB VAL A 52 3.406 0.465 3.085 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.590 1.811 4.057 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.673 0.188 4.784 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.301 1.595 5.674 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.641 2.911 3.226 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.437 2.739 4.809 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.215 2.088 3.347 1.00 0.00 H new ATOM 795 N LEU A 53 3.338 -1.819 6.126 1.00 0.00 N ATOM 796 CA LEU A 53 2.710 -3.127 6.278 1.00 0.00 C ATOM 797 C LEU A 53 1.636 -3.342 5.217 1.00 0.00 C ATOM 798 O LEU A 53 1.243 -2.407 4.519 1.00 0.00 O ATOM 799 CB LEU A 53 2.098 -3.262 7.674 1.00 0.00 C ATOM 800 CG LEU A 53 3.083 -3.250 8.843 1.00 0.00 C ATOM 801 CD1 LEU A 53 2.344 -3.088 10.162 1.00 0.00 C ATOM 802 CD2 LEU A 53 3.917 -4.523 8.849 1.00 0.00 C ATOM 0 H LEU A 53 3.409 -1.282 6.990 1.00 0.00 H new ATOM 0 HA LEU A 53 3.479 -3.889 6.150 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.386 -2.449 7.817 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.531 -4.192 7.712 1.00 0.00 H new ATOM 0 HG LEU A 53 3.754 -2.400 8.720 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.061 -3.082 10.983 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.791 -2.149 10.156 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.649 -3.917 10.294 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.613 -4.498 9.688 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.261 -5.388 8.948 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.476 -4.596 7.916 1.00 0.00 H new ATOM 814 N TRP A 54 1.164 -4.578 5.102 1.00 0.00 N ATOM 815 CA TRP A 54 0.133 -4.915 4.127 1.00 0.00 C ATOM 816 C TRP A 54 -1.233 -4.413 4.583 1.00 0.00 C ATOM 817 O TRP A 54 -2.025 -3.922 3.779 1.00 0.00 O ATOM 818 CB TRP A 54 0.087 -6.428 3.905 1.00 0.00 C ATOM 819 CG TRP A 54 1.158 -6.926 2.983 1.00 0.00 C ATOM 820 CD1 TRP A 54 2.203 -6.208 2.476 1.00 0.00 C ATOM 821 CD2 TRP A 54 1.286 -8.251 2.456 1.00 0.00 C ATOM 822 NE1 TRP A 54 2.974 -7.006 1.666 1.00 0.00 N ATOM 823 CE2 TRP A 54 2.433 -8.265 1.638 1.00 0.00 C ATOM 824 CE3 TRP A 54 0.546 -9.428 2.597 1.00 0.00 C ATOM 825 CZ2 TRP A 54 2.853 -9.408 0.964 1.00 0.00 C ATOM 826 CZ3 TRP A 54 0.964 -10.562 1.927 1.00 0.00 C ATOM 827 CH2 TRP A 54 2.110 -10.546 1.120 1.00 0.00 C ATOM 0 H TRP A 54 1.479 -5.363 5.672 1.00 0.00 H new ATOM 0 HA TRP A 54 0.383 -4.425 3.186 1.00 0.00 H new ATOM 0 HB2 TRP A 54 0.182 -6.932 4.867 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.887 -6.699 3.498 1.00 0.00 H new ATOM 0 HD1 TRP A 54 2.395 -5.165 2.682 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.813 -6.710 1.167 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.337 -9.451 3.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.734 -9.397 0.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.398 -11.476 2.027 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.412 -11.450 0.612 1.00 0.00 H new ATOM 838 N LYS A 55 -1.503 -4.541 5.877 1.00 0.00 N ATOM 839 CA LYS A 55 -2.773 -4.099 6.441 1.00 0.00 C ATOM 840 C LYS A 55 -2.853 -2.576 6.473 1.00 0.00 C ATOM 841 O LYS A 55 -3.899 -1.994 6.185 1.00 0.00 O ATOM 842 CB LYS A 55 -2.949 -4.659 7.854 1.00 0.00 C ATOM 843 CG LYS A 55 -1.772 -4.378 8.772 1.00 0.00 C ATOM 844 CD LYS A 55 -2.137 -4.594 10.231 1.00 0.00 C ATOM 845 CE LYS A 55 -1.045 -4.087 11.160 1.00 0.00 C ATOM 846 NZ LYS A 55 -0.015 -5.129 11.426 1.00 0.00 N ATOM 0 H LYS A 55 -0.859 -4.947 6.556 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.575 -4.474 5.805 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.851 -4.234 8.294 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.101 -5.737 7.792 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.938 -5.027 8.505 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.435 -3.351 8.629 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.072 -4.080 10.453 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.306 -5.656 10.412 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.570 -3.211 10.718 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.490 -3.767 12.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.754 -4.720 11.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.447 -5.919 11.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.368 -5.477 10.524 1.00 0.00 H new ATOM 860 N ASP A 56 -1.743 -1.937 6.824 1.00 0.00 N ATOM 861 CA ASP A 56 -1.688 -0.481 6.891 1.00 0.00 C ATOM 862 C ASP A 56 -2.054 0.139 5.546 1.00 0.00 C ATOM 863 O ASP A 56 -2.646 1.217 5.489 1.00 0.00 O ATOM 864 CB ASP A 56 -0.292 -0.021 7.315 1.00 0.00 C ATOM 865 CG ASP A 56 0.037 -0.412 8.743 1.00 0.00 C ATOM 866 OD1 ASP A 56 -0.234 -1.572 9.118 1.00 0.00 O ATOM 867 OD2 ASP A 56 0.566 0.442 9.484 1.00 0.00 O ATOM 0 H ASP A 56 -0.869 -2.404 7.067 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.413 -0.149 7.634 1.00 0.00 H new ATOM 0 HB2 ASP A 56 0.450 -0.453 6.643 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.223 1.062 7.213 1.00 0.00 H new ATOM 872 N ILE A 57 -1.696 -0.548 4.466 1.00 0.00 N ATOM 873 CA ILE A 57 -1.988 -0.065 3.123 1.00 0.00 C ATOM 874 C ILE A 57 -3.470 -0.207 2.796 1.00 0.00 C ATOM 875 O ILE A 57 -4.099 -1.208 3.140 1.00 0.00 O ATOM 876 CB ILE A 57 -1.165 -0.820 2.062 1.00 0.00 C ATOM 877 CG1 ILE A 57 0.332 -0.635 2.318 1.00 0.00 C ATOM 878 CG2 ILE A 57 -1.533 -0.340 0.666 1.00 0.00 C ATOM 879 CD1 ILE A 57 1.173 -1.807 1.863 1.00 0.00 C ATOM 0 H ILE A 57 -1.203 -1.441 4.496 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.714 0.990 3.102 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.397 -1.883 2.133 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.671 0.265 1.806 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.493 -0.475 3.384 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.943 -0.883 -0.073 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.593 -0.520 0.487 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.327 0.727 0.582 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.223 -1.606 2.076 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.861 -2.707 2.394 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.042 -1.954 0.791 1.00 0.00 H new ATOM 891 N SER A 58 -4.023 0.801 2.129 1.00 0.00 N ATOM 892 CA SER A 58 -5.433 0.790 1.758 1.00 0.00 C ATOM 893 C SER A 58 -5.595 0.764 0.241 1.00 0.00 C ATOM 894 O SER A 58 -4.828 1.378 -0.501 1.00 0.00 O ATOM 895 CB SER A 58 -6.145 2.014 2.337 1.00 0.00 C ATOM 896 OG SER A 58 -7.512 1.737 2.590 1.00 0.00 O ATOM 0 H SER A 58 -3.516 1.636 1.834 1.00 0.00 H new ATOM 0 HA SER A 58 -5.884 -0.112 2.170 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.656 2.320 3.262 1.00 0.00 H new ATOM 0 HB3 SER A 58 -6.063 2.849 1.642 1.00 0.00 H new ATOM 0 HG SER A 58 -7.944 2.534 2.961 1.00 0.00 H new ATOM 902 N PRO A 59 -6.618 0.037 -0.232 1.00 0.00 N ATOM 903 CA PRO A 59 -6.906 -0.086 -1.664 1.00 0.00 C ATOM 904 C PRO A 59 -7.425 1.215 -2.265 1.00 0.00 C ATOM 905 O PRO A 59 -8.320 1.853 -1.711 1.00 0.00 O ATOM 906 CB PRO A 59 -7.988 -1.168 -1.716 1.00 0.00 C ATOM 907 CG PRO A 59 -8.648 -1.109 -0.382 1.00 0.00 C ATOM 908 CD PRO A 59 -7.573 -0.720 0.595 1.00 0.00 C ATOM 0 HA PRO A 59 -6.013 -0.328 -2.240 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.700 -0.977 -2.519 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.556 -2.151 -1.901 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.459 -0.381 -0.380 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.084 -2.073 -0.119 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.970 -0.112 1.408 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.107 -1.595 1.049 1.00 0.00 H new