USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 497 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 THR OG1 : rot -100:sc= -0.492 USER MOD Set 1.2: A 32 SER OG : rot 180:sc= 0.0729 USER MOD Set 2.1: A 29 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot -33:sc= 0.307 USER MOD Single : A 16 GLN : amide:sc= -4.31 K(o=-4.3,f=-9.1!) USER MOD Single : A 17 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0688) USER MOD Single : A 22 GLN : amide:sc= -2.07 K(o=-2.1,f=-2.6) USER MOD Single : A 26 SER OG : rot -81:sc= 0.553 USER MOD Single : A 27 SER OG : rot 39:sc= 0.243 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 36 SER OG : rot 180:sc= -0.629 USER MOD Single : A 37 LYS NZ :NH3+ 147:sc= -0.119 (180deg=-0.928) USER MOD Single : A 44 THR OG1 : rot 11:sc= -2.99 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 149:sc= -0.0666 (180deg=-0.175) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 164:sc=-0.00719 (180deg=-0.196) USER MOD Single : A 63 MET CE :methyl -177:sc= -5.84! (180deg=-5.88!) USER MOD Single : A 64 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.038 -10.631 -5.007 1.00 0.00 N ATOM 164 CA CYS A 11 -3.108 -10.696 -4.013 1.00 0.00 C ATOM 165 C CYS A 11 -2.618 -10.255 -2.630 1.00 0.00 C ATOM 166 O CYS A 11 -3.280 -10.515 -1.627 1.00 0.00 O ATOM 167 CB CYS A 11 -3.632 -12.130 -3.905 1.00 0.00 C ATOM 168 SG CYS A 11 -4.309 -12.659 -5.500 1.00 0.00 S ATOM 0 HA CYS A 11 -3.899 -10.022 -4.340 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.827 -12.799 -3.602 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.402 -12.188 -3.136 1.00 0.00 H new ATOM 173 N CYS A 12 -1.460 -9.586 -2.587 1.00 0.00 N ATOM 174 CA CYS A 12 -0.893 -9.109 -1.323 1.00 0.00 C ATOM 175 C CYS A 12 -0.497 -10.274 -0.418 1.00 0.00 C ATOM 176 O CYS A 12 0.686 -10.559 -0.234 1.00 0.00 O ATOM 177 CB CYS A 12 -1.889 -8.210 -0.576 1.00 0.00 C ATOM 178 SG CYS A 12 -1.614 -6.480 -1.035 1.00 0.00 S ATOM 0 H CYS A 12 -0.900 -9.364 -3.410 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.002 -8.532 -1.571 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.911 -8.503 -0.819 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.769 -8.334 0.500 1.00 0.00 H new ATOM 183 N LEU A 13 -1.498 -10.935 0.158 1.00 0.00 N ATOM 184 CA LEU A 13 -1.248 -12.061 1.063 1.00 0.00 C ATOM 185 C LEU A 13 -0.529 -11.594 2.334 1.00 0.00 C ATOM 186 O LEU A 13 0.030 -12.402 3.076 1.00 0.00 O ATOM 187 CB LEU A 13 -0.394 -13.126 0.375 1.00 0.00 C ATOM 188 CG LEU A 13 -0.709 -14.569 0.773 1.00 0.00 C ATOM 189 CD1 LEU A 13 -2.074 -14.968 0.211 1.00 0.00 C ATOM 190 CD2 LEU A 13 0.366 -15.499 0.206 1.00 0.00 C ATOM 0 H LEU A 13 -2.484 -10.715 0.018 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.215 -12.485 1.332 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.518 -13.028 -0.703 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.655 -12.926 0.595 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.726 -14.650 1.860 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.298 -15.996 0.495 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.841 -14.305 0.613 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.058 -14.887 -0.876 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.143 -16.528 0.489 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.382 -15.417 -0.881 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.340 -15.216 0.606 1.00 0.00 H new ATOM 202 N GLY A 14 -0.549 -10.283 2.577 1.00 0.00 N ATOM 203 CA GLY A 14 0.101 -9.718 3.755 1.00 0.00 C ATOM 204 C GLY A 14 -0.121 -8.210 3.806 1.00 0.00 C ATOM 205 O GLY A 14 -0.747 -7.634 2.915 1.00 0.00 O ATOM 0 H GLY A 14 -1.006 -9.597 1.976 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.297 -10.182 4.657 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.169 -9.935 3.730 1.00 0.00 H new ATOM 209 N TYR A 15 0.393 -7.575 4.853 1.00 0.00 N ATOM 210 CA TYR A 15 0.237 -6.130 5.001 1.00 0.00 C ATOM 211 C TYR A 15 1.373 -5.550 5.836 1.00 0.00 C ATOM 212 O TYR A 15 2.134 -6.281 6.471 1.00 0.00 O ATOM 213 CB TYR A 15 -1.096 -5.803 5.673 1.00 0.00 C ATOM 214 CG TYR A 15 -2.228 -6.332 4.825 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.713 -5.570 3.755 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.790 -7.583 5.104 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.760 -6.058 2.966 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.838 -8.072 4.316 1.00 0.00 C ATOM 219 CZ TYR A 15 -4.324 -7.309 3.246 1.00 0.00 C ATOM 220 OH TYR A 15 -5.356 -7.791 2.468 1.00 0.00 O ATOM 0 H TYR A 15 0.915 -8.029 5.603 1.00 0.00 H new ATOM 0 HA TYR A 15 0.260 -5.687 4.006 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.133 -6.248 6.667 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.196 -4.725 5.802 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.279 -4.605 3.539 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.415 -8.171 5.928 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.134 -5.470 2.141 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.272 -9.037 4.532 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.910 -7.044 2.159 1.00 0.00 H new ATOM 230 N GLN A 16 1.478 -4.223 5.828 1.00 0.00 N ATOM 231 CA GLN A 16 2.526 -3.550 6.588 1.00 0.00 C ATOM 232 C GLN A 16 2.131 -3.425 8.053 1.00 0.00 C ATOM 233 O GLN A 16 1.109 -2.825 8.387 1.00 0.00 O ATOM 234 CB GLN A 16 2.789 -2.146 6.035 1.00 0.00 C ATOM 235 CG GLN A 16 4.256 -1.773 6.269 1.00 0.00 C ATOM 236 CD GLN A 16 5.155 -2.598 5.352 1.00 0.00 C ATOM 237 OE1 GLN A 16 4.723 -3.596 4.772 1.00 0.00 O ATOM 238 NE2 GLN A 16 6.398 -2.237 5.185 1.00 0.00 N ATOM 0 H GLN A 16 0.858 -3.600 5.310 1.00 0.00 H new ATOM 0 HA GLN A 16 3.430 -4.153 6.498 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.560 -2.114 4.970 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.136 -1.423 6.523 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.405 -0.710 6.078 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.524 -1.950 7.311 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.758 -1.411 5.664 1.00 0.00 H new ATOM 0 HE22 GLN A 16 7.009 -2.780 4.576 1.00 0.00 H new ATOM 247 N LYS A 17 2.960 -3.987 8.923 1.00 0.00 N ATOM 248 CA LYS A 17 2.696 -3.921 10.355 1.00 0.00 C ATOM 249 C LYS A 17 3.110 -2.559 10.927 1.00 0.00 C ATOM 250 O LYS A 17 2.748 -2.216 12.053 1.00 0.00 O ATOM 251 CB LYS A 17 3.462 -5.022 11.092 1.00 0.00 C ATOM 252 CG LYS A 17 2.818 -6.378 10.795 1.00 0.00 C ATOM 253 CD LYS A 17 3.060 -7.326 11.972 1.00 0.00 C ATOM 254 CE LYS A 17 1.935 -8.362 12.032 1.00 0.00 C ATOM 255 NZ LYS A 17 2.006 -9.243 10.832 1.00 0.00 N ATOM 0 H LYS A 17 3.811 -4.488 8.667 1.00 0.00 H new ATOM 0 HA LYS A 17 1.625 -4.060 10.499 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.506 -5.026 10.778 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.453 -4.830 12.165 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.748 -6.255 10.627 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.238 -6.800 9.882 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.023 -7.825 11.859 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.100 -6.763 12.904 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.024 -8.959 12.940 1.00 0.00 H new ATOM 0 HE3 LYS A 17 0.967 -7.862 12.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.356 -10.046 10.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.734 -8.701 9.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.977 -9.598 10.719 1.00 0.00 H new ATOM 269 N ARG A 18 3.870 -1.783 10.146 1.00 0.00 N ATOM 270 CA ARG A 18 4.312 -0.470 10.603 1.00 0.00 C ATOM 271 C ARG A 18 3.683 0.629 9.742 1.00 0.00 C ATOM 272 O ARG A 18 3.423 0.418 8.557 1.00 0.00 O ATOM 273 CB ARG A 18 5.836 -0.359 10.520 1.00 0.00 C ATOM 274 CG ARG A 18 6.298 -0.717 9.106 1.00 0.00 C ATOM 275 CD ARG A 18 7.802 -0.469 8.982 1.00 0.00 C ATOM 276 NE ARG A 18 8.065 0.888 8.498 1.00 0.00 N ATOM 277 CZ ARG A 18 9.302 1.312 8.200 1.00 0.00 C ATOM 278 NH1 ARG A 18 10.342 0.524 8.331 1.00 0.00 N ATOM 279 NH2 ARG A 18 9.474 2.533 7.772 1.00 0.00 N ATOM 0 H ARG A 18 4.185 -2.040 9.210 1.00 0.00 H new ATOM 0 HA ARG A 18 3.998 -0.348 11.639 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.152 0.653 10.772 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.300 -1.027 11.246 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.072 -1.762 8.892 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.758 -0.117 8.373 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.281 -0.614 9.951 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.240 -1.196 8.298 1.00 0.00 H new ATOM 0 HE ARG A 18 7.282 1.532 8.384 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.219 -0.432 8.665 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.274 0.867 8.099 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.672 3.154 7.667 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.410 2.866 7.542 1.00 0.00 H new ATOM 293 N PRO A 19 3.426 1.817 10.317 1.00 0.00 N ATOM 294 CA PRO A 19 2.820 2.929 9.565 1.00 0.00 C ATOM 295 C PRO A 19 3.841 3.727 8.757 1.00 0.00 C ATOM 296 O PRO A 19 4.920 4.063 9.247 1.00 0.00 O ATOM 297 CB PRO A 19 2.219 3.782 10.676 1.00 0.00 C ATOM 298 CG PRO A 19 2.987 3.462 11.953 1.00 0.00 C ATOM 299 CD PRO A 19 3.714 2.131 11.736 1.00 0.00 C ATOM 0 HA PRO A 19 2.101 2.586 8.821 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.299 4.842 10.434 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.158 3.562 10.799 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.700 4.255 12.180 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.307 3.393 12.802 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.785 2.222 11.919 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.341 1.355 12.404 1.00 0.00 H new ATOM 307 N LEU A 20 3.486 4.024 7.509 1.00 0.00 N ATOM 308 CA LEU A 20 4.375 4.783 6.631 1.00 0.00 C ATOM 309 C LEU A 20 3.934 6.251 6.569 1.00 0.00 C ATOM 310 O LEU A 20 2.738 6.541 6.610 1.00 0.00 O ATOM 311 CB LEU A 20 4.366 4.203 5.211 1.00 0.00 C ATOM 312 CG LEU A 20 4.136 2.690 5.115 1.00 0.00 C ATOM 313 CD1 LEU A 20 4.255 2.247 3.654 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.179 1.951 5.965 1.00 0.00 C ATOM 0 H LEU A 20 2.598 3.754 7.085 1.00 0.00 H new ATOM 0 HA LEU A 20 5.383 4.716 7.040 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.589 4.708 4.637 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.318 4.439 4.735 1.00 0.00 H new ATOM 0 HG LEU A 20 3.139 2.453 5.486 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.092 1.172 3.585 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.508 2.767 3.054 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.251 2.487 3.281 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.011 0.876 5.894 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.179 2.187 5.601 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.088 2.264 7.005 1.00 0.00 H new ATOM 326 N PRO A 21 4.883 7.201 6.469 1.00 0.00 N ATOM 327 CA PRO A 21 4.544 8.633 6.403 1.00 0.00 C ATOM 328 C PRO A 21 4.200 9.094 4.988 1.00 0.00 C ATOM 329 O PRO A 21 4.854 8.711 4.019 1.00 0.00 O ATOM 330 CB PRO A 21 5.834 9.293 6.876 1.00 0.00 C ATOM 331 CG PRO A 21 6.967 8.307 6.606 1.00 0.00 C ATOM 332 CD PRO A 21 6.338 6.922 6.417 1.00 0.00 C ATOM 0 HA PRO A 21 3.662 8.879 6.995 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.004 10.230 6.346 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.777 9.533 7.938 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.525 8.599 5.717 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.673 8.297 7.437 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.628 6.474 5.467 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.644 6.230 7.202 1.00 0.00 H new ATOM 340 N GLN A 22 3.175 9.935 4.885 1.00 0.00 N ATOM 341 CA GLN A 22 2.763 10.461 3.585 1.00 0.00 C ATOM 342 C GLN A 22 3.782 11.480 3.053 1.00 0.00 C ATOM 343 O GLN A 22 3.706 11.903 1.900 1.00 0.00 O ATOM 344 CB GLN A 22 1.396 11.139 3.697 1.00 0.00 C ATOM 345 CG GLN A 22 0.797 11.326 2.299 1.00 0.00 C ATOM 346 CD GLN A 22 1.096 12.736 1.797 1.00 0.00 C ATOM 347 OE1 GLN A 22 1.693 12.910 0.735 1.00 0.00 O ATOM 348 NE2 GLN A 22 0.713 13.762 2.505 1.00 0.00 N ATOM 0 H GLN A 22 2.620 10.264 5.675 1.00 0.00 H new ATOM 0 HA GLN A 22 2.705 9.622 2.892 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.729 10.535 4.311 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.498 12.105 4.192 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.214 10.589 1.613 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.280 11.161 2.329 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.218 13.618 3.385 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.908 14.708 2.179 1.00 0.00 H new ATOM 357 N VAL A 23 4.736 11.876 3.906 1.00 0.00 N ATOM 358 CA VAL A 23 5.759 12.847 3.520 1.00 0.00 C ATOM 359 C VAL A 23 6.469 12.439 2.220 1.00 0.00 C ATOM 360 O VAL A 23 7.016 13.283 1.512 1.00 0.00 O ATOM 361 CB VAL A 23 6.789 12.985 4.654 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.491 11.644 4.890 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.830 14.049 4.294 1.00 0.00 C ATOM 0 H VAL A 23 4.818 11.538 4.865 1.00 0.00 H new ATOM 0 HA VAL A 23 5.267 13.803 3.343 1.00 0.00 H new ATOM 0 HB VAL A 23 6.269 13.285 5.563 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.219 11.751 5.695 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.753 10.891 5.166 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.001 11.335 3.978 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.554 14.138 5.104 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.344 13.759 3.378 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.334 15.008 4.144 1.00 0.00 H new ATOM 373 N LEU A 24 6.458 11.141 1.914 1.00 0.00 N ATOM 374 CA LEU A 24 7.115 10.659 0.695 1.00 0.00 C ATOM 375 C LEU A 24 6.186 9.782 -0.156 1.00 0.00 C ATOM 376 O LEU A 24 6.586 9.298 -1.216 1.00 0.00 O ATOM 377 CB LEU A 24 8.404 9.886 1.042 1.00 0.00 C ATOM 378 CG LEU A 24 8.252 8.422 1.507 1.00 0.00 C ATOM 379 CD1 LEU A 24 7.069 8.278 2.467 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.040 7.514 0.294 1.00 0.00 C ATOM 0 H LEU A 24 6.012 10.417 2.478 1.00 0.00 H new ATOM 0 HA LEU A 24 7.372 11.537 0.102 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.049 9.895 0.163 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.926 10.436 1.826 1.00 0.00 H new ATOM 0 HG LEU A 24 9.163 8.130 2.030 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.981 7.238 2.782 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.231 8.909 3.341 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.152 8.584 1.963 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.933 6.482 0.627 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.138 7.820 -0.236 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.898 7.593 -0.374 1.00 0.00 H new ATOM 392 N LEU A 25 4.948 9.581 0.299 1.00 0.00 N ATOM 393 CA LEU A 25 4.001 8.765 -0.456 1.00 0.00 C ATOM 394 C LEU A 25 3.404 9.576 -1.604 1.00 0.00 C ATOM 395 O LEU A 25 3.641 10.778 -1.719 1.00 0.00 O ATOM 396 CB LEU A 25 2.875 8.281 0.461 1.00 0.00 C ATOM 397 CG LEU A 25 2.315 6.887 0.157 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.458 5.867 0.043 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.371 6.477 1.290 1.00 0.00 C ATOM 0 H LEU A 25 4.584 9.965 1.171 1.00 0.00 H new ATOM 0 HA LEU A 25 4.533 7.904 -0.861 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.241 8.288 1.488 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.057 8.999 0.409 1.00 0.00 H new ATOM 0 HG LEU A 25 1.775 6.911 -0.790 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.046 4.881 -0.173 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.131 6.163 -0.762 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.009 5.832 0.983 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.966 5.486 1.085 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.920 6.457 2.232 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.554 7.195 1.361 1.00 0.00 H new ATOM 411 N SER A 26 2.627 8.908 -2.453 1.00 0.00 N ATOM 412 CA SER A 26 2.004 9.585 -3.588 1.00 0.00 C ATOM 413 C SER A 26 0.526 9.218 -3.696 1.00 0.00 C ATOM 414 O SER A 26 -0.347 10.086 -3.669 1.00 0.00 O ATOM 415 CB SER A 26 2.717 9.217 -4.893 1.00 0.00 C ATOM 416 OG SER A 26 2.351 7.901 -5.286 1.00 0.00 O ATOM 0 H SER A 26 2.416 7.913 -2.379 1.00 0.00 H new ATOM 0 HA SER A 26 2.091 10.659 -3.422 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.452 9.927 -5.676 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.797 9.279 -4.758 1.00 0.00 H new ATOM 0 HG SER A 26 2.883 7.250 -4.783 1.00 0.00 H new ATOM 422 N SER A 27 0.254 7.924 -3.826 1.00 0.00 N ATOM 423 CA SER A 27 -1.124 7.452 -3.945 1.00 0.00 C ATOM 424 C SER A 27 -1.227 5.984 -3.537 1.00 0.00 C ATOM 425 O SER A 27 -0.259 5.381 -3.071 1.00 0.00 O ATOM 426 CB SER A 27 -1.614 7.610 -5.386 1.00 0.00 C ATOM 427 OG SER A 27 -2.366 8.812 -5.495 1.00 0.00 O ATOM 0 H SER A 27 0.960 7.188 -3.852 1.00 0.00 H new ATOM 0 HA SER A 27 -1.746 8.052 -3.280 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.766 7.634 -6.071 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.228 6.756 -5.670 1.00 0.00 H new ATOM 0 HG SER A 27 -1.940 9.514 -4.960 1.00 0.00 H new ATOM 433 N TRP A 28 -2.415 5.422 -3.723 1.00 0.00 N ATOM 434 CA TRP A 28 -2.661 4.022 -3.378 1.00 0.00 C ATOM 435 C TRP A 28 -3.606 3.397 -4.396 1.00 0.00 C ATOM 436 O TRP A 28 -4.509 4.062 -4.905 1.00 0.00 O ATOM 437 CB TRP A 28 -3.295 3.914 -1.985 1.00 0.00 C ATOM 438 CG TRP A 28 -4.510 4.786 -1.923 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.510 6.091 -1.566 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.894 4.443 -2.226 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.803 6.574 -1.634 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.694 5.595 -2.039 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.528 3.256 -2.643 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -8.070 5.570 -2.260 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.914 3.230 -2.864 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.683 4.385 -2.675 1.00 0.00 C ATOM 0 H TRP A 28 -3.223 5.910 -4.110 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.706 3.496 -3.382 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.566 2.879 -1.776 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.577 4.216 -1.222 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.641 6.662 -1.275 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -6.068 7.534 -1.413 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.944 2.360 -2.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.660 6.463 -2.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.390 2.314 -3.182 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.748 4.360 -2.850 1.00 0.00 H new ATOM 457 N TYR A 29 -3.405 2.113 -4.688 1.00 0.00 N ATOM 458 CA TYR A 29 -4.274 1.434 -5.646 1.00 0.00 C ATOM 459 C TYR A 29 -4.731 0.067 -5.094 1.00 0.00 C ATOM 460 O TYR A 29 -3.917 -0.686 -4.559 1.00 0.00 O ATOM 461 CB TYR A 29 -3.572 1.293 -7.019 1.00 0.00 C ATOM 462 CG TYR A 29 -2.687 0.061 -7.106 1.00 0.00 C ATOM 463 CD1 TYR A 29 -1.534 -0.048 -6.318 1.00 0.00 C ATOM 464 CD2 TYR A 29 -3.024 -0.965 -7.998 1.00 0.00 C ATOM 465 CE1 TYR A 29 -0.723 -1.185 -6.424 1.00 0.00 C ATOM 466 CE2 TYR A 29 -2.212 -2.097 -8.103 1.00 0.00 C ATOM 467 CZ TYR A 29 -1.061 -2.209 -7.317 1.00 0.00 C ATOM 468 OH TYR A 29 -0.259 -3.327 -7.420 1.00 0.00 O ATOM 0 H TYR A 29 -2.667 1.534 -4.286 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.166 2.041 -5.796 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.326 1.249 -7.804 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.969 2.181 -7.206 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.271 0.742 -5.631 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.913 -0.881 -8.606 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.165 -1.272 -5.816 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.474 -2.886 -8.792 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.637 -3.941 -8.084 1.00 0.00 H new ATOM 478 N PRO A 30 -6.032 -0.269 -5.201 1.00 0.00 N ATOM 479 CA PRO A 30 -6.549 -1.551 -4.686 1.00 0.00 C ATOM 480 C PRO A 30 -6.348 -2.708 -5.661 1.00 0.00 C ATOM 481 O PRO A 30 -6.719 -2.624 -6.832 1.00 0.00 O ATOM 482 CB PRO A 30 -8.034 -1.255 -4.510 1.00 0.00 C ATOM 483 CG PRO A 30 -8.378 -0.111 -5.457 1.00 0.00 C ATOM 484 CD PRO A 30 -7.067 0.586 -5.833 1.00 0.00 C ATOM 0 HA PRO A 30 -6.037 -1.869 -3.778 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.632 -2.137 -4.738 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.252 -0.980 -3.478 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.881 -0.489 -6.348 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.062 0.590 -4.978 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.937 0.642 -6.914 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -7.031 1.607 -5.454 1.00 0.00 H new ATOM 492 N THR A 31 -5.769 -3.793 -5.157 1.00 0.00 N ATOM 493 CA THR A 31 -5.534 -4.972 -5.987 1.00 0.00 C ATOM 494 C THR A 31 -6.870 -5.612 -6.363 1.00 0.00 C ATOM 495 O THR A 31 -7.933 -5.147 -5.951 1.00 0.00 O ATOM 496 CB THR A 31 -4.659 -5.993 -5.242 1.00 0.00 C ATOM 497 OG1 THR A 31 -4.618 -7.213 -5.968 1.00 0.00 O ATOM 498 CG2 THR A 31 -5.228 -6.248 -3.847 1.00 0.00 C ATOM 0 H THR A 31 -5.457 -3.882 -4.190 1.00 0.00 H new ATOM 0 HA THR A 31 -5.011 -4.662 -6.892 1.00 0.00 H new ATOM 0 HB THR A 31 -3.649 -5.593 -5.150 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.243 -7.853 -5.568 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.602 -6.973 -3.326 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.247 -5.314 -3.285 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.242 -6.640 -3.933 1.00 0.00 H new ATOM 506 N SER A 32 -6.806 -6.677 -7.155 1.00 0.00 N ATOM 507 CA SER A 32 -8.018 -7.372 -7.592 1.00 0.00 C ATOM 508 C SER A 32 -8.821 -7.872 -6.392 1.00 0.00 C ATOM 509 O SER A 32 -8.258 -8.324 -5.395 1.00 0.00 O ATOM 510 CB SER A 32 -7.661 -8.564 -8.483 1.00 0.00 C ATOM 511 OG SER A 32 -6.405 -8.328 -9.105 1.00 0.00 O ATOM 0 H SER A 32 -5.936 -7.078 -7.507 1.00 0.00 H new ATOM 0 HA SER A 32 -8.621 -6.661 -8.157 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.619 -9.477 -7.889 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.432 -8.711 -9.239 1.00 0.00 H new ATOM 0 HG SER A 32 -6.174 -9.091 -9.675 1.00 0.00 H new ATOM 517 N GLN A 33 -10.145 -7.783 -6.504 1.00 0.00 N ATOM 518 CA GLN A 33 -11.023 -8.225 -5.426 1.00 0.00 C ATOM 519 C GLN A 33 -11.063 -9.748 -5.355 1.00 0.00 C ATOM 520 O GLN A 33 -11.227 -10.328 -4.282 1.00 0.00 O ATOM 521 CB GLN A 33 -12.442 -7.691 -5.639 1.00 0.00 C ATOM 522 CG GLN A 33 -12.928 -8.036 -7.049 1.00 0.00 C ATOM 523 CD GLN A 33 -14.445 -7.892 -7.112 1.00 0.00 C ATOM 524 OE1 GLN A 33 -15.000 -6.894 -6.652 1.00 0.00 O ATOM 525 NE2 GLN A 33 -15.156 -8.840 -7.658 1.00 0.00 N ATOM 0 H GLN A 33 -10.628 -7.412 -7.322 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.627 -7.834 -4.489 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -13.116 -8.121 -4.898 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -12.458 -6.611 -5.495 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -12.459 -7.376 -7.779 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.637 -9.054 -7.307 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -14.696 -9.667 -8.039 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -16.171 -8.754 -7.704 1.00 0.00 H new ATOM 534 N LEU A 34 -10.914 -10.393 -6.510 1.00 0.00 N ATOM 535 CA LEU A 34 -10.938 -11.855 -6.572 1.00 0.00 C ATOM 536 C LEU A 34 -9.582 -12.450 -6.177 1.00 0.00 C ATOM 537 O LEU A 34 -8.959 -13.194 -6.934 1.00 0.00 O ATOM 538 CB LEU A 34 -11.335 -12.318 -7.985 1.00 0.00 C ATOM 539 CG LEU A 34 -10.267 -12.232 -9.097 1.00 0.00 C ATOM 540 CD1 LEU A 34 -10.978 -12.180 -10.445 1.00 0.00 C ATOM 541 CD2 LEU A 34 -9.403 -10.971 -8.963 1.00 0.00 C ATOM 0 H LEU A 34 -10.776 -9.932 -7.410 1.00 0.00 H new ATOM 0 HA LEU A 34 -11.680 -12.213 -5.859 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -11.665 -13.354 -7.917 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -12.196 -11.729 -8.301 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.619 -13.104 -9.014 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -10.239 -12.119 -11.244 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.579 -13.080 -10.574 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.625 -11.304 -10.481 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -8.665 -10.949 -9.764 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -10.037 -10.087 -9.029 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.893 -10.980 -8.000 1.00 0.00 H new ATOM 553 N CYS A 35 -9.130 -12.112 -4.973 1.00 0.00 N ATOM 554 CA CYS A 35 -7.848 -12.609 -4.481 1.00 0.00 C ATOM 555 C CYS A 35 -8.008 -13.261 -3.105 1.00 0.00 C ATOM 556 O CYS A 35 -7.054 -13.332 -2.331 1.00 0.00 O ATOM 557 CB CYS A 35 -6.847 -11.453 -4.371 1.00 0.00 C ATOM 558 SG CYS A 35 -5.824 -11.371 -5.862 1.00 0.00 S ATOM 0 H CYS A 35 -9.627 -11.501 -4.324 1.00 0.00 H new ATOM 0 HA CYS A 35 -7.481 -13.354 -5.187 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.380 -10.512 -4.234 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.215 -11.592 -3.494 1.00 0.00 H new ATOM 563 N SER A 36 -9.222 -13.739 -2.810 1.00 0.00 N ATOM 564 CA SER A 36 -9.499 -14.385 -1.521 1.00 0.00 C ATOM 565 C SER A 36 -9.449 -13.363 -0.387 1.00 0.00 C ATOM 566 O SER A 36 -10.471 -13.029 0.213 1.00 0.00 O ATOM 567 CB SER A 36 -8.492 -15.507 -1.234 1.00 0.00 C ATOM 568 OG SER A 36 -7.919 -15.950 -2.457 1.00 0.00 O ATOM 0 H SER A 36 -10.023 -13.692 -3.440 1.00 0.00 H new ATOM 0 HA SER A 36 -10.499 -14.816 -1.580 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.712 -15.148 -0.563 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.988 -16.337 -0.730 1.00 0.00 H new ATOM 0 HG SER A 36 -7.274 -16.665 -2.276 1.00 0.00 H new ATOM 574 N LYS A 37 -8.249 -12.868 -0.109 1.00 0.00 N ATOM 575 CA LYS A 37 -8.066 -11.877 0.948 1.00 0.00 C ATOM 576 C LYS A 37 -7.230 -10.702 0.423 1.00 0.00 C ATOM 577 O LYS A 37 -6.061 -10.550 0.782 1.00 0.00 O ATOM 578 CB LYS A 37 -7.360 -12.505 2.157 1.00 0.00 C ATOM 579 CG LYS A 37 -6.025 -13.129 1.719 1.00 0.00 C ATOM 580 CD LYS A 37 -4.882 -12.568 2.571 1.00 0.00 C ATOM 581 CE LYS A 37 -5.070 -12.997 4.027 1.00 0.00 C ATOM 582 NZ LYS A 37 -5.194 -14.480 4.095 1.00 0.00 N ATOM 0 H LYS A 37 -7.393 -13.133 -0.596 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.047 -11.518 1.258 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.184 -11.747 2.920 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.997 -13.267 2.606 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.069 -14.213 1.823 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.843 -12.917 0.666 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -3.924 -12.929 2.196 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.863 -11.480 2.501 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.224 -12.664 4.628 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.961 -12.527 4.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.777 -14.823 4.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.199 -14.746 4.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.693 -14.908 3.290 1.00 0.00 H new ATOM 596 N PRO A 38 -7.812 -9.858 -0.446 1.00 0.00 N ATOM 597 CA PRO A 38 -7.091 -8.708 -1.016 1.00 0.00 C ATOM 598 C PRO A 38 -7.084 -7.486 -0.104 1.00 0.00 C ATOM 599 O PRO A 38 -7.440 -7.560 1.073 1.00 0.00 O ATOM 600 CB PRO A 38 -7.888 -8.421 -2.282 1.00 0.00 C ATOM 601 CG PRO A 38 -9.290 -8.980 -2.067 1.00 0.00 C ATOM 602 CD PRO A 38 -9.212 -9.988 -0.916 1.00 0.00 C ATOM 0 HA PRO A 38 -6.035 -8.926 -1.177 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -7.927 -7.349 -2.478 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -7.417 -8.886 -3.148 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.990 -8.179 -1.828 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.654 -9.462 -2.974 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.925 -9.753 -0.126 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.431 -11.001 -1.253 1.00 0.00 H new ATOM 610 N GLY A 39 -6.673 -6.359 -0.676 1.00 0.00 N ATOM 611 CA GLY A 39 -6.609 -5.102 0.061 1.00 0.00 C ATOM 612 C GLY A 39 -6.180 -3.979 -0.875 1.00 0.00 C ATOM 613 O GLY A 39 -6.753 -3.800 -1.950 1.00 0.00 O ATOM 0 H GLY A 39 -6.379 -6.291 -1.650 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.582 -4.874 0.496 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.903 -5.189 0.887 1.00 0.00 H new ATOM 617 N VAL A 40 -5.160 -3.234 -0.466 1.00 0.00 N ATOM 618 CA VAL A 40 -4.660 -2.140 -1.295 1.00 0.00 C ATOM 619 C VAL A 40 -3.168 -1.930 -1.057 1.00 0.00 C ATOM 620 O VAL A 40 -2.681 -2.031 0.068 1.00 0.00 O ATOM 621 CB VAL A 40 -5.399 -0.833 -0.984 1.00 0.00 C ATOM 622 CG1 VAL A 40 -5.009 0.240 -2.000 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.908 -1.065 -1.055 1.00 0.00 C ATOM 0 H VAL A 40 -4.669 -3.362 0.419 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.833 -2.411 -2.336 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.125 -0.502 0.018 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.538 1.166 -1.773 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.934 0.415 -1.950 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.276 -0.094 -3.003 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.430 -0.134 -0.833 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.177 -1.403 -2.056 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.194 -1.824 -0.327 1.00 0.00 H new ATOM 633 N ILE A 41 -2.452 -1.634 -2.137 1.00 0.00 N ATOM 634 CA ILE A 41 -1.015 -1.402 -2.055 1.00 0.00 C ATOM 635 C ILE A 41 -0.718 0.093 -2.209 1.00 0.00 C ATOM 636 O ILE A 41 -1.310 0.776 -3.044 1.00 0.00 O ATOM 637 CB ILE A 41 -0.300 -2.204 -3.156 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.410 -3.694 -2.837 1.00 0.00 C ATOM 639 CG2 ILE A 41 1.184 -1.821 -3.250 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.802 -4.194 -3.226 1.00 0.00 C ATOM 0 H ILE A 41 -2.842 -1.549 -3.076 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.650 -1.731 -1.082 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.775 -1.978 -4.111 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.354 -4.251 -3.380 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.234 -3.864 -1.775 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.661 -2.405 -4.037 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.272 -0.760 -3.482 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.674 -2.026 -2.298 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.883 -5.257 -2.999 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.556 -3.644 -2.663 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -1.960 -4.037 -4.293 1.00 0.00 H new ATOM 652 N PHE A 42 0.216 0.581 -1.399 1.00 0.00 N ATOM 653 CA PHE A 42 0.600 1.989 -1.457 1.00 0.00 C ATOM 654 C PHE A 42 1.779 2.165 -2.406 1.00 0.00 C ATOM 655 O PHE A 42 2.702 1.355 -2.418 1.00 0.00 O ATOM 656 CB PHE A 42 1.013 2.500 -0.074 1.00 0.00 C ATOM 657 CG PHE A 42 -0.206 2.930 0.701 1.00 0.00 C ATOM 658 CD1 PHE A 42 -0.785 4.180 0.456 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.756 2.080 1.667 1.00 0.00 C ATOM 660 CE1 PHE A 42 -1.916 4.580 1.177 1.00 0.00 C ATOM 661 CE2 PHE A 42 -1.886 2.480 2.388 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.468 3.730 2.142 1.00 0.00 C ATOM 0 H PHE A 42 0.717 0.030 -0.702 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.261 2.557 -1.810 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.542 1.717 0.469 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.703 3.338 -0.178 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.359 4.836 -0.289 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.308 1.116 1.856 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.363 5.545 0.989 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.310 1.825 3.135 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.342 4.038 2.697 1.00 0.00 H new ATOM 672 N LEU A 43 1.741 3.230 -3.195 1.00 0.00 N ATOM 673 CA LEU A 43 2.822 3.497 -4.139 1.00 0.00 C ATOM 674 C LEU A 43 3.547 4.781 -3.762 1.00 0.00 C ATOM 675 O LEU A 43 3.066 5.881 -4.030 1.00 0.00 O ATOM 676 CB LEU A 43 2.273 3.629 -5.561 1.00 0.00 C ATOM 677 CG LEU A 43 2.157 2.316 -6.339 1.00 0.00 C ATOM 678 CD1 LEU A 43 1.332 1.315 -5.529 1.00 0.00 C ATOM 679 CD2 LEU A 43 1.465 2.579 -7.678 1.00 0.00 C ATOM 0 H LEU A 43 0.986 3.915 -3.203 1.00 0.00 H new ATOM 0 HA LEU A 43 3.520 2.660 -4.100 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.287 4.092 -5.511 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.916 4.309 -6.120 1.00 0.00 H new ATOM 0 HG LEU A 43 3.152 1.908 -6.516 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.249 0.380 -6.083 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.822 1.129 -4.573 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.336 1.722 -5.353 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.381 1.645 -8.234 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.470 2.985 -7.499 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.051 3.294 -8.256 1.00 0.00 H new ATOM 691 N THR A 44 4.714 4.633 -3.144 1.00 0.00 N ATOM 692 CA THR A 44 5.493 5.798 -2.748 1.00 0.00 C ATOM 693 C THR A 44 5.969 6.544 -3.989 1.00 0.00 C ATOM 694 O THR A 44 5.868 6.040 -5.107 1.00 0.00 O ATOM 695 CB THR A 44 6.707 5.367 -1.921 1.00 0.00 C ATOM 696 OG1 THR A 44 7.456 4.397 -2.642 1.00 0.00 O ATOM 697 CG2 THR A 44 6.237 4.760 -0.598 1.00 0.00 C ATOM 0 H THR A 44 5.135 3.734 -2.910 1.00 0.00 H new ATOM 0 HA THR A 44 4.863 6.452 -2.145 1.00 0.00 H new ATOM 0 HB THR A 44 7.333 6.237 -1.722 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.130 4.352 -3.565 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.102 4.454 -0.010 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.664 5.501 -0.041 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.609 3.892 -0.799 1.00 0.00 H new ATOM 705 N LYS A 45 6.497 7.747 -3.786 1.00 0.00 N ATOM 706 CA LYS A 45 6.992 8.544 -4.907 1.00 0.00 C ATOM 707 C LYS A 45 8.134 7.810 -5.603 1.00 0.00 C ATOM 708 O LYS A 45 8.093 7.564 -6.808 1.00 0.00 O ATOM 709 CB LYS A 45 7.494 9.904 -4.420 1.00 0.00 C ATOM 710 CG LYS A 45 6.303 10.843 -4.216 1.00 0.00 C ATOM 711 CD LYS A 45 6.591 11.788 -3.048 1.00 0.00 C ATOM 712 CE LYS A 45 7.256 13.062 -3.572 1.00 0.00 C ATOM 713 NZ LYS A 45 8.170 13.609 -2.530 1.00 0.00 N ATOM 0 H LYS A 45 6.593 8.188 -2.871 1.00 0.00 H new ATOM 0 HA LYS A 45 6.171 8.697 -5.607 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.044 9.788 -3.486 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.186 10.330 -5.146 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.119 11.416 -5.124 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.401 10.265 -4.016 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.664 12.036 -2.530 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.241 11.298 -2.322 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.814 12.846 -4.483 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.498 13.801 -3.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.623 14.475 -2.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.626 13.830 -1.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 8.901 12.904 -2.304 1.00 0.00 H new ATOM 727 N ARG A 46 9.153 7.465 -4.824 1.00 0.00 N ATOM 728 CA ARG A 46 10.312 6.756 -5.361 1.00 0.00 C ATOM 729 C ARG A 46 10.692 5.546 -4.495 1.00 0.00 C ATOM 730 O ARG A 46 11.679 4.867 -4.772 1.00 0.00 O ATOM 731 CB ARG A 46 11.511 7.698 -5.421 1.00 0.00 C ATOM 732 CG ARG A 46 12.639 7.039 -6.216 1.00 0.00 C ATOM 733 CD ARG A 46 13.527 8.120 -6.835 1.00 0.00 C ATOM 734 NE ARG A 46 14.450 8.664 -5.835 1.00 0.00 N ATOM 735 CZ ARG A 46 15.545 7.997 -5.440 1.00 0.00 C ATOM 736 NH1 ARG A 46 15.840 6.819 -5.934 1.00 0.00 N ATOM 737 NH2 ARG A 46 16.330 8.532 -4.545 1.00 0.00 N ATOM 0 H ARG A 46 9.202 7.662 -3.824 1.00 0.00 H new ATOM 0 HA ARG A 46 10.044 6.405 -6.357 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.224 8.640 -5.889 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.852 7.934 -4.413 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.231 6.397 -5.564 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.224 6.403 -6.998 1.00 0.00 H new ATOM 0 HD2 ARG A 46 14.091 7.702 -7.669 1.00 0.00 H new ATOM 0 HD3 ARG A 46 12.907 8.920 -7.239 1.00 0.00 H new ATOM 0 HE ARG A 46 14.254 9.578 -5.427 1.00 0.00 H new ATOM 0 HH11 ARG A 46 15.232 6.392 -6.633 1.00 0.00 H new ATOM 0 HH12 ARG A 46 16.678 6.329 -5.619 1.00 0.00 H new ATOM 0 HH21 ARG A 46 16.108 9.447 -4.154 1.00 0.00 H new ATOM 0 HH22 ARG A 46 17.165 8.035 -4.237 1.00 0.00 H new ATOM 751 N GLY A 47 9.917 5.285 -3.439 1.00 0.00 N ATOM 752 CA GLY A 47 10.210 4.167 -2.553 1.00 0.00 C ATOM 753 C GLY A 47 9.853 2.832 -3.199 1.00 0.00 C ATOM 754 O GLY A 47 10.511 2.381 -4.136 1.00 0.00 O ATOM 0 H GLY A 47 9.093 5.828 -3.183 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.269 4.175 -2.294 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.653 4.283 -1.623 1.00 0.00 H new ATOM 758 N ARG A 48 8.808 2.200 -2.672 1.00 0.00 N ATOM 759 CA ARG A 48 8.372 0.905 -3.188 1.00 0.00 C ATOM 760 C ARG A 48 6.874 0.708 -2.951 1.00 0.00 C ATOM 761 O ARG A 48 6.171 1.627 -2.527 1.00 0.00 O ATOM 762 CB ARG A 48 9.150 -0.223 -2.496 1.00 0.00 C ATOM 763 CG ARG A 48 10.281 -0.707 -3.409 1.00 0.00 C ATOM 764 CD ARG A 48 10.836 -2.029 -2.876 1.00 0.00 C ATOM 765 NE ARG A 48 9.926 -3.134 -3.184 1.00 0.00 N ATOM 766 CZ ARG A 48 10.095 -4.361 -2.670 1.00 0.00 C ATOM 767 NH1 ARG A 48 11.094 -4.628 -1.861 1.00 0.00 N ATOM 768 NH2 ARG A 48 9.251 -5.307 -2.979 1.00 0.00 N ATOM 0 H ARG A 48 8.252 2.559 -1.896 1.00 0.00 H new ATOM 0 HA ARG A 48 8.567 0.879 -4.260 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.560 0.132 -1.550 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.479 -1.050 -2.262 1.00 0.00 H new ATOM 0 HG2 ARG A 48 9.911 -0.839 -4.426 1.00 0.00 H new ATOM 0 HG3 ARG A 48 11.073 0.041 -3.453 1.00 0.00 H new ATOM 0 HD2 ARG A 48 11.814 -2.223 -3.317 1.00 0.00 H new ATOM 0 HD3 ARG A 48 10.981 -1.960 -1.798 1.00 0.00 H new ATOM 0 HE ARG A 48 9.138 -2.965 -3.810 1.00 0.00 H new ATOM 0 HH11 ARG A 48 11.759 -3.896 -1.613 1.00 0.00 H new ATOM 0 HH12 ARG A 48 11.205 -5.568 -1.481 1.00 0.00 H new ATOM 0 HH21 ARG A 48 8.471 -5.110 -3.606 1.00 0.00 H new ATOM 0 HH22 ARG A 48 9.371 -6.244 -2.593 1.00 0.00 H new ATOM 782 N GLN A 49 6.400 -0.507 -3.223 1.00 0.00 N ATOM 783 CA GLN A 49 4.990 -0.829 -3.029 1.00 0.00 C ATOM 784 C GLN A 49 4.802 -1.604 -1.725 1.00 0.00 C ATOM 785 O GLN A 49 5.601 -2.476 -1.385 1.00 0.00 O ATOM 786 CB GLN A 49 4.469 -1.674 -4.193 1.00 0.00 C ATOM 787 CG GLN A 49 3.884 -0.755 -5.269 1.00 0.00 C ATOM 788 CD GLN A 49 4.141 -1.355 -6.646 1.00 0.00 C ATOM 789 OE1 GLN A 49 3.247 -1.953 -7.247 1.00 0.00 O ATOM 790 NE2 GLN A 49 5.321 -1.231 -7.188 1.00 0.00 N ATOM 0 H GLN A 49 6.967 -1.278 -3.575 1.00 0.00 H new ATOM 0 HA GLN A 49 4.430 0.105 -2.984 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.277 -2.273 -4.612 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.707 -2.369 -3.840 1.00 0.00 H new ATOM 0 HG2 GLN A 49 2.813 -0.628 -5.110 1.00 0.00 H new ATOM 0 HG3 GLN A 49 4.336 0.235 -5.202 1.00 0.00 H new ATOM 0 HE21 GLN A 49 6.061 -0.736 -6.691 1.00 0.00 H new ATOM 0 HE22 GLN A 49 5.503 -1.629 -8.109 1.00 0.00 H new ATOM 799 N VAL A 50 3.737 -1.274 -0.997 1.00 0.00 N ATOM 800 CA VAL A 50 3.458 -1.946 0.272 1.00 0.00 C ATOM 801 C VAL A 50 1.963 -2.225 0.416 1.00 0.00 C ATOM 802 O VAL A 50 1.128 -1.352 0.184 1.00 0.00 O ATOM 803 CB VAL A 50 3.918 -1.078 1.452 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.685 -1.818 2.773 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.408 -0.773 1.313 1.00 0.00 C ATOM 0 H VAL A 50 3.061 -0.556 -1.258 1.00 0.00 H new ATOM 0 HA VAL A 50 4.005 -2.889 0.277 1.00 0.00 H new ATOM 0 HB VAL A 50 3.345 -0.151 1.449 1.00 0.00 H new ATOM 0 HG11 VAL A 50 4.015 -1.193 3.603 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.623 -2.038 2.884 1.00 0.00 H new ATOM 0 HG13 VAL A 50 4.251 -2.750 2.773 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.733 -0.157 2.151 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.972 -1.706 1.309 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.584 -0.238 0.380 1.00 0.00 H new ATOM 815 N CYS A 51 1.643 -3.449 0.829 1.00 0.00 N ATOM 816 CA CYS A 51 0.251 -3.835 1.032 1.00 0.00 C ATOM 817 C CYS A 51 -0.274 -3.188 2.308 1.00 0.00 C ATOM 818 O CYS A 51 0.451 -3.067 3.296 1.00 0.00 O ATOM 819 CB CYS A 51 0.129 -5.353 1.161 1.00 0.00 C ATOM 820 SG CYS A 51 0.291 -6.113 -0.472 1.00 0.00 S ATOM 0 H CYS A 51 2.322 -4.184 1.028 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.331 -3.501 0.173 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.901 -5.735 1.830 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.833 -5.615 1.602 1.00 0.00 H new ATOM 825 N ALA A 52 -1.534 -2.765 2.284 1.00 0.00 N ATOM 826 CA ALA A 52 -2.119 -2.125 3.457 1.00 0.00 C ATOM 827 C ALA A 52 -3.615 -2.405 3.546 1.00 0.00 C ATOM 828 O ALA A 52 -4.322 -2.421 2.539 1.00 0.00 O ATOM 829 CB ALA A 52 -1.898 -0.615 3.400 1.00 0.00 C ATOM 0 H ALA A 52 -2.159 -2.851 1.483 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.629 -2.538 4.339 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.339 -0.149 4.281 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.829 -0.404 3.375 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.368 -0.212 2.503 1.00 0.00 H new ATOM 835 N ASP A 53 -4.087 -2.617 4.772 1.00 0.00 N ATOM 836 CA ASP A 53 -5.502 -2.887 4.998 1.00 0.00 C ATOM 837 C ASP A 53 -6.199 -1.631 5.506 1.00 0.00 C ATOM 838 O ASP A 53 -5.709 -0.955 6.410 1.00 0.00 O ATOM 839 CB ASP A 53 -5.680 -4.005 6.029 1.00 0.00 C ATOM 840 CG ASP A 53 -5.687 -5.357 5.324 1.00 0.00 C ATOM 841 OD1 ASP A 53 -6.176 -5.421 4.208 1.00 0.00 O ATOM 842 OD2 ASP A 53 -5.205 -6.311 5.913 1.00 0.00 O ATOM 0 H ASP A 53 -3.515 -2.607 5.617 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.943 -3.198 4.051 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.873 -3.970 6.761 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.613 -3.864 6.575 1.00 0.00 H new ATOM 847 N LYS A 54 -7.350 -1.323 4.913 1.00 0.00 N ATOM 848 CA LYS A 54 -8.110 -0.139 5.312 1.00 0.00 C ATOM 849 C LYS A 54 -8.483 -0.203 6.793 1.00 0.00 C ATOM 850 O LYS A 54 -8.677 0.825 7.442 1.00 0.00 O ATOM 851 CB LYS A 54 -9.389 -0.019 4.480 1.00 0.00 C ATOM 852 CG LYS A 54 -10.211 -1.304 4.609 1.00 0.00 C ATOM 853 CD LYS A 54 -10.907 -1.604 3.279 1.00 0.00 C ATOM 854 CE LYS A 54 -12.078 -0.638 3.087 1.00 0.00 C ATOM 855 NZ LYS A 54 -12.769 -0.944 1.802 1.00 0.00 N ATOM 0 H LYS A 54 -7.774 -1.869 4.163 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.479 0.733 5.140 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -9.976 0.835 4.819 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.139 0.161 3.434 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -9.564 -2.135 4.888 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.951 -1.196 5.402 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -10.200 -1.504 2.456 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -11.265 -2.633 3.268 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -12.777 -0.727 3.918 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -11.718 0.391 3.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -13.565 -0.288 1.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -12.099 -0.837 1.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -13.126 -1.921 1.824 1.00 0.00 H new ATOM 869 N SER A 55 -8.580 -1.424 7.325 1.00 0.00 N ATOM 870 CA SER A 55 -8.929 -1.609 8.733 1.00 0.00 C ATOM 871 C SER A 55 -7.934 -0.883 9.641 1.00 0.00 C ATOM 872 O SER A 55 -8.278 -0.454 10.742 1.00 0.00 O ATOM 873 CB SER A 55 -8.940 -3.096 9.088 1.00 0.00 C ATOM 874 OG SER A 55 -10.026 -3.360 9.967 1.00 0.00 O ATOM 0 H SER A 55 -8.424 -2.289 6.808 1.00 0.00 H new ATOM 0 HA SER A 55 -9.923 -1.190 8.888 1.00 0.00 H new ATOM 0 HB2 SER A 55 -9.034 -3.697 8.184 1.00 0.00 H new ATOM 0 HB3 SER A 55 -7.998 -3.376 9.560 1.00 0.00 H new ATOM 0 HG SER A 55 -10.038 -4.313 10.196 1.00 0.00 H new ATOM 880 N LYS A 56 -6.697 -0.748 9.163 1.00 0.00 N ATOM 881 CA LYS A 56 -5.661 -0.070 9.938 1.00 0.00 C ATOM 882 C LYS A 56 -6.065 1.376 10.216 1.00 0.00 C ATOM 883 O LYS A 56 -7.162 1.807 9.858 1.00 0.00 O ATOM 884 CB LYS A 56 -4.333 -0.079 9.178 1.00 0.00 C ATOM 885 CG LYS A 56 -3.538 -1.332 9.552 1.00 0.00 C ATOM 886 CD LYS A 56 -4.251 -2.571 9.006 1.00 0.00 C ATOM 887 CE LYS A 56 -3.330 -3.785 9.128 1.00 0.00 C ATOM 888 NZ LYS A 56 -2.349 -3.781 8.006 1.00 0.00 N ATOM 0 H LYS A 56 -6.391 -1.095 8.254 1.00 0.00 H new ATOM 0 HA LYS A 56 -5.543 -0.603 10.882 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.517 -0.059 8.104 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.758 0.815 9.419 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -2.529 -1.271 9.144 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.440 -1.404 10.635 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -5.175 -2.745 9.558 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -4.528 -2.414 7.963 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -2.806 -3.762 10.083 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -3.917 -4.703 9.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.459 -4.218 8.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -2.735 -4.321 7.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.167 -2.802 7.708 1.00 0.00 H new ATOM 902 N ASP A 57 -5.170 2.117 10.860 1.00 0.00 N ATOM 903 CA ASP A 57 -5.449 3.514 11.183 1.00 0.00 C ATOM 904 C ASP A 57 -4.631 4.443 10.293 1.00 0.00 C ATOM 905 O ASP A 57 -5.138 5.448 9.793 1.00 0.00 O ATOM 906 CB ASP A 57 -5.115 3.803 12.647 1.00 0.00 C ATOM 907 CG ASP A 57 -3.678 3.381 12.934 1.00 0.00 C ATOM 908 OD1 ASP A 57 -3.434 2.188 12.997 1.00 0.00 O ATOM 909 OD2 ASP A 57 -2.844 4.258 13.088 1.00 0.00 O ATOM 0 H ASP A 57 -4.257 1.781 11.166 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.511 3.691 11.012 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.242 4.865 12.857 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.801 3.264 13.301 1.00 0.00 H new ATOM 914 N TRP A 58 -3.362 4.099 10.097 1.00 0.00 N ATOM 915 CA TRP A 58 -2.492 4.919 9.259 1.00 0.00 C ATOM 916 C TRP A 58 -2.834 4.738 7.782 1.00 0.00 C ATOM 917 O TRP A 58 -2.583 5.622 6.963 1.00 0.00 O ATOM 918 CB TRP A 58 -1.012 4.593 9.495 1.00 0.00 C ATOM 919 CG TRP A 58 -0.730 3.137 9.270 1.00 0.00 C ATOM 920 CD1 TRP A 58 -0.822 2.172 10.215 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.278 2.473 8.053 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.456 0.960 9.655 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.114 1.093 8.322 1.00 0.00 C ATOM 924 CE3 TRP A 58 0.000 2.931 6.757 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.315 0.199 7.335 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.430 2.039 5.762 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.588 0.677 6.050 1.00 0.00 C ATOM 0 H TRP A 58 -2.918 3.273 10.499 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.661 5.959 9.538 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.395 5.192 8.826 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -0.736 4.866 10.514 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.131 2.323 11.239 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.441 0.076 10.164 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.118 3.979 6.522 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.434 -0.850 7.564 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.640 2.405 4.768 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.920 -0.003 5.280 1.00 0.00 H new ATOM 938 N VAL A 59 -3.428 3.594 7.450 1.00 0.00 N ATOM 939 CA VAL A 59 -3.816 3.327 6.070 1.00 0.00 C ATOM 940 C VAL A 59 -5.052 4.148 5.713 1.00 0.00 C ATOM 941 O VAL A 59 -5.211 4.603 4.581 1.00 0.00 O ATOM 942 CB VAL A 59 -4.129 1.839 5.884 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.440 1.547 4.409 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.919 1.017 6.327 1.00 0.00 C ATOM 0 H VAL A 59 -3.648 2.847 8.109 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.989 3.604 5.416 1.00 0.00 H new ATOM 0 HB VAL A 59 -4.998 1.572 6.486 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.661 0.487 4.287 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.302 2.136 4.095 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.578 1.811 3.796 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.133 -0.044 6.198 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -2.054 1.289 5.723 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.706 1.219 7.377 1.00 0.00 H new ATOM 954 N LYS A 60 -5.923 4.328 6.700 1.00 0.00 N ATOM 955 CA LYS A 60 -7.149 5.093 6.494 1.00 0.00 C ATOM 956 C LYS A 60 -6.827 6.556 6.210 1.00 0.00 C ATOM 957 O LYS A 60 -7.406 7.171 5.315 1.00 0.00 O ATOM 958 CB LYS A 60 -8.039 5.008 7.735 1.00 0.00 C ATOM 959 CG LYS A 60 -9.469 5.406 7.367 1.00 0.00 C ATOM 960 CD LYS A 60 -10.396 5.138 8.553 1.00 0.00 C ATOM 961 CE LYS A 60 -11.776 4.726 8.040 1.00 0.00 C ATOM 962 NZ LYS A 60 -11.848 3.241 7.943 1.00 0.00 N ATOM 0 H LYS A 60 -5.805 3.958 7.643 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.673 4.669 5.638 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.024 3.995 8.137 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.657 5.666 8.515 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.505 6.461 7.095 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.802 4.841 6.497 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -9.980 4.351 9.182 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.479 6.031 9.173 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.551 5.095 8.712 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.961 5.174 7.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -12.787 2.961 7.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -11.118 2.900 7.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -11.689 2.824 8.882 1.00 0.00 H new ATOM 976 N LYS A 61 -5.898 7.108 6.984 1.00 0.00 N ATOM 977 CA LYS A 61 -5.508 8.505 6.809 1.00 0.00 C ATOM 978 C LYS A 61 -4.915 8.727 5.422 1.00 0.00 C ATOM 979 O LYS A 61 -5.212 9.719 4.758 1.00 0.00 O ATOM 980 CB LYS A 61 -4.476 8.910 7.864 1.00 0.00 C ATOM 981 CG LYS A 61 -4.590 10.411 8.141 1.00 0.00 C ATOM 982 CD LYS A 61 -3.442 10.852 9.050 1.00 0.00 C ATOM 983 CE LYS A 61 -3.657 12.306 9.476 1.00 0.00 C ATOM 984 NZ LYS A 61 -4.738 12.369 10.498 1.00 0.00 N ATOM 0 H LYS A 61 -5.405 6.617 7.730 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.402 9.118 6.922 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -4.639 8.347 8.783 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.471 8.669 7.517 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -4.560 10.967 7.204 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.547 10.633 8.613 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -3.392 10.208 9.928 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -2.491 10.752 8.527 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -2.733 12.717 9.883 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -3.923 12.914 8.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -4.705 13.289 10.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -5.662 12.255 10.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.603 11.607 11.193 1.00 0.00 H new ATOM 998 N LEU A 62 -4.077 7.790 4.989 1.00 0.00 N ATOM 999 CA LEU A 62 -3.453 7.897 3.674 1.00 0.00 C ATOM 1000 C LEU A 62 -4.508 7.828 2.582 1.00 0.00 C ATOM 1001 O LEU A 62 -4.488 8.601 1.628 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.454 6.766 3.454 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.265 6.749 4.413 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.748 5.319 4.543 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.154 7.644 3.861 1.00 0.00 C ATOM 0 H LEU A 62 -3.817 6.959 5.520 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.934 8.854 3.631 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -2.982 5.816 3.539 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.076 6.831 2.434 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.575 7.118 5.391 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.101 5.300 5.226 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.541 4.679 4.931 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.435 4.955 3.565 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.695 7.633 4.544 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.160 7.274 2.885 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.525 8.664 3.760 1.00 0.00 H new ATOM 1017 N MET A 63 -5.431 6.883 2.734 1.00 0.00 N ATOM 1018 CA MET A 63 -6.502 6.709 1.752 1.00 0.00 C ATOM 1019 C MET A 63 -7.296 8.002 1.584 1.00 0.00 C ATOM 1020 O MET A 63 -7.728 8.345 0.484 1.00 0.00 O ATOM 1021 CB MET A 63 -7.454 5.596 2.190 1.00 0.00 C ATOM 1022 CG MET A 63 -6.831 4.237 1.865 1.00 0.00 C ATOM 1023 SD MET A 63 -8.124 2.971 1.834 1.00 0.00 S ATOM 1024 CE MET A 63 -7.929 2.496 0.099 1.00 0.00 C ATOM 0 H MET A 63 -5.462 6.231 3.518 1.00 0.00 H new ATOM 0 HA MET A 63 -6.041 6.442 0.801 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.652 5.671 3.259 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.412 5.700 1.681 1.00 0.00 H new ATOM 0 HG2 MET A 63 -6.325 4.279 0.901 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.077 3.983 2.610 1.00 0.00 H new ATOM 0 HE1 MET A 63 -8.678 1.748 -0.160 1.00 0.00 H new ATOM 0 HE2 MET A 63 -8.058 3.373 -0.535 1.00 0.00 H new ATOM 0 HE3 MET A 63 -6.933 2.080 -0.055 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.474 8.718 2.690 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.208 9.980 2.659 1.00 0.00 C ATOM 1036 C GLN A 64 -7.277 11.122 2.263 1.00 0.00 C ATOM 1037 O GLN A 64 -7.692 12.088 1.622 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.816 10.281 4.031 1.00 0.00 C ATOM 1039 CG GLN A 64 -10.151 11.007 3.852 1.00 0.00 C ATOM 1040 CD GLN A 64 -11.289 9.992 3.874 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -11.272 9.015 3.125 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -12.287 10.166 4.696 1.00 0.00 N ATOM 0 H GLN A 64 -7.124 8.450 3.610 1.00 0.00 H new ATOM 0 HA GLN A 64 -9.008 9.890 1.924 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -8.966 9.354 4.585 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -8.132 10.895 4.616 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -10.288 11.740 4.647 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -10.156 11.554 2.909 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -12.301 10.975 5.317 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -13.053 9.493 4.718 1.00 0.00 H new ATOM 1051 N GLN A 65 -6.010 11.000 2.655 1.00 0.00 N ATOM 1052 CA GLN A 65 -5.019 12.025 2.341 1.00 0.00 C ATOM 1053 C GLN A 65 -4.668 11.991 0.857 1.00 0.00 C ATOM 1054 O GLN A 65 -4.404 13.024 0.242 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.749 11.800 3.161 1.00 0.00 C ATOM 1056 CG GLN A 65 -3.889 12.488 4.524 1.00 0.00 C ATOM 1057 CD GLN A 65 -3.141 13.817 4.512 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -3.387 14.667 3.657 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -2.232 14.048 5.420 1.00 0.00 N ATOM 0 H GLN A 65 -5.648 10.208 3.186 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.445 12.997 2.588 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.576 10.732 3.297 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.885 12.197 2.629 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -4.942 12.655 4.751 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.492 11.844 5.309 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -2.028 13.343 6.129 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -1.725 14.933 5.421 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.674 10.788 0.288 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.362 10.621 -1.124 1.00 0.00 C ATOM 1070 C LEU A 66 -5.616 10.191 -1.884 1.00 0.00 C ATOM 1071 O LEU A 66 -6.491 9.539 -1.315 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.279 9.561 -1.317 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.862 9.982 -0.907 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.526 11.363 -1.478 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -1.765 10.022 0.620 1.00 0.00 C ATOM 0 H LEU A 66 -4.890 9.922 0.781 1.00 0.00 H new ATOM 0 HA LEU A 66 -4.001 11.575 -1.508 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.556 8.675 -0.745 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.263 9.270 -2.367 1.00 0.00 H new ATOM 0 HG LEU A 66 -1.151 9.257 -1.304 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.517 11.646 -1.177 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.585 11.331 -2.566 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -2.237 12.097 -1.098 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.759 10.321 0.913 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -2.485 10.740 1.012 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.982 9.033 1.024 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.727 10.536 -3.174 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.903 10.149 -3.965 1.00 0.00 C ATOM 1089 C PRO A 67 -6.838 8.681 -4.396 1.00 0.00 C ATOM 1090 O PRO A 67 -7.423 7.821 -3.744 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.834 11.110 -5.150 1.00 0.00 C ATOM 1092 CG PRO A 67 -5.380 11.554 -5.278 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.711 11.314 -3.920 1.00 0.00 C ATOM 0 HA PRO A 67 -7.842 10.219 -3.416 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -7.170 10.620 -6.064 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.487 11.968 -4.990 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.873 10.990 -6.061 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.322 12.607 -5.555 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.777 10.762 -4.023 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -4.473 12.251 -3.417 1.00 0.00 H new ATOM 1101 N VAL A 68 -6.103 8.406 -5.478 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.947 7.040 -5.982 1.00 0.00 C ATOM 1103 C VAL A 68 -4.922 7.061 -7.127 1.00 0.00 C ATOM 1104 O VAL A 68 -4.622 8.114 -7.688 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.327 6.469 -6.441 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.201 5.514 -7.641 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.964 5.690 -5.281 1.00 0.00 C ATOM 0 H VAL A 68 -5.607 9.112 -6.021 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.581 6.381 -5.195 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.940 7.319 -6.741 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.189 5.146 -7.919 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -6.761 6.046 -8.485 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.563 4.672 -7.371 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.927 5.290 -5.597 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -7.308 4.870 -4.990 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -8.109 6.357 -4.431 1.00 0.00 H new ATOM 1117 N THR A 69 -4.391 5.886 -7.463 1.00 0.00 N ATOM 1118 CA THR A 69 -3.405 5.784 -8.538 1.00 0.00 C ATOM 1119 C THR A 69 -3.984 6.310 -9.852 1.00 0.00 C ATOM 1120 O THR A 69 -5.153 6.690 -9.922 1.00 0.00 O ATOM 1121 CB THR A 69 -2.964 4.329 -8.727 1.00 0.00 C ATOM 1122 OG1 THR A 69 -2.063 4.244 -9.823 1.00 0.00 O ATOM 1123 CG2 THR A 69 -4.184 3.447 -8.998 1.00 0.00 C ATOM 0 H THR A 69 -4.623 5.001 -7.012 1.00 0.00 H new ATOM 0 HA THR A 69 -2.542 6.389 -8.259 1.00 0.00 H new ATOM 0 HB THR A 69 -2.467 3.984 -7.820 1.00 0.00 H new ATOM 0 HG1 THR A 69 -1.780 3.313 -9.942 1.00 0.00 H new ATOM 0 HG21 THR A 69 -3.864 2.414 -9.131 1.00 0.00 H new ATOM 0 HG22 THR A 69 -4.871 3.508 -8.154 1.00 0.00 H new ATOM 0 HG23 THR A 69 -4.688 3.790 -9.902 1.00 0.00 H new