USER MOD reduce.3.24.130724 H: found=0, std=0, add=604, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 604 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 44 HIS : no HE2:sc= -0.356 K(o=-1.1,f=-2.6!) USER MOD Set 1.2: A 93 MET CE :methyl -173:sc= -0.736 (180deg=-0.525) USER MOD Single : A 14 LYS NZ :NH3+ 155:sc= 1.65 (180deg=0.989) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 CYS SG : rot 48:sc= 0.329 USER MOD Single : A 23 SER OG : rot 134:sc= 1.18 USER MOD Single : A 28 GLN : amide:sc= 0.349 X(o=0.35,f=-0.042) USER MOD Single : A 29 ASN : amide:sc= 0.523 K(o=0.52,f=-0.0097) USER MOD Single : A 32 SER OG : rot -88:sc= 0.327 USER MOD Single : A 34 CYS SG : rot 9:sc= -0.873 USER MOD Single : A 35 THR OG1 : rot 75:sc= 1.08 USER MOD Single : A 37 HIS : no HD1:sc= -0.24 X(o=-0.24,f=-0.23) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 129:sc= 0.952 USER MOD Single : A 63 SER OG : rot -82:sc= 1.77 USER MOD Single : A 68 LYS NZ :NH3+ -162:sc= 2.75 (180deg=1.97) USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 72 LYS NZ :NH3+ 152:sc= 2.26 (180deg=0.92) USER MOD Single : A 73 LYS NZ :NH3+ -177:sc= 1.21 (180deg=1.17) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 82 TYR OH : rot 180:sc= 0 USER MOD Single : A 87 LYS NZ :NH3+ -151:sc= 1.26 (180deg=0.411) USER MOD Single : A 88 SER OG : rot -90:sc= 0 USER MOD Single : A 89 HIS : no HE2:sc= -0.0952 K(o=-0.095,f=-1) USER MOD Single : A 91 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 126 N PHE A 11 -12.073 -0.202 0.468 1.00 0.00 N ATOM 127 CA PHE A 11 -11.062 0.821 0.763 1.00 0.00 C ATOM 128 C PHE A 11 -9.711 0.411 0.198 1.00 0.00 C ATOM 129 O PHE A 11 -8.667 0.559 0.834 1.00 0.00 O ATOM 130 CB PHE A 11 -10.980 1.072 2.271 1.00 0.00 C ATOM 131 CG PHE A 11 -12.299 1.488 2.875 1.00 0.00 C ATOM 132 CD1 PHE A 11 -12.982 2.564 2.287 1.00 0.00 C ATOM 133 CD2 PHE A 11 -12.847 0.828 3.988 1.00 0.00 C ATOM 134 CE1 PHE A 11 -14.187 3.019 2.838 1.00 0.00 C ATOM 135 CE2 PHE A 11 -14.068 1.273 4.531 1.00 0.00 C ATOM 136 CZ PHE A 11 -14.732 2.378 3.966 1.00 0.00 C ATOM 0 HA PHE A 11 -11.357 1.754 0.283 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.631 0.166 2.766 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -10.238 1.847 2.464 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -12.577 3.043 1.407 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -12.334 -0.016 4.425 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -14.698 3.862 2.397 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -14.496 0.765 5.383 1.00 0.00 H new ATOM 0 HZ PHE A 11 -15.657 2.733 4.397 1.00 0.00 H new ATOM 146 N VAL A 12 -9.731 -0.186 -0.988 1.00 0.00 N ATOM 147 CA VAL A 12 -8.488 -0.681 -1.572 1.00 0.00 C ATOM 148 C VAL A 12 -7.597 0.484 -1.963 1.00 0.00 C ATOM 149 O VAL A 12 -8.035 1.460 -2.576 1.00 0.00 O ATOM 150 CB VAL A 12 -8.664 -1.631 -2.765 1.00 0.00 C ATOM 151 CG1 VAL A 12 -7.315 -2.280 -3.120 1.00 0.00 C ATOM 152 CG2 VAL A 12 -9.631 -2.760 -2.434 1.00 0.00 C ATOM 0 H VAL A 12 -10.568 -0.337 -1.551 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.021 -1.281 -0.791 1.00 0.00 H new ATOM 0 HB VAL A 12 -9.051 -1.040 -3.595 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.447 -2.953 -3.967 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.596 -1.504 -3.381 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.946 -2.843 -2.263 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -9.735 -3.416 -3.299 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -9.247 -3.332 -1.589 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.604 -2.342 -2.177 1.00 0.00 H new ATOM 162 N VAL A 13 -6.309 0.296 -1.707 1.00 0.00 N ATOM 163 CA VAL A 13 -5.248 0.970 -2.433 1.00 0.00 C ATOM 164 C VAL A 13 -4.357 -0.046 -3.127 1.00 0.00 C ATOM 165 O VAL A 13 -4.035 -1.088 -2.571 1.00 0.00 O ATOM 166 CB VAL A 13 -4.412 1.870 -1.505 1.00 0.00 C ATOM 167 CG1 VAL A 13 -5.275 2.954 -0.849 1.00 0.00 C ATOM 168 CG2 VAL A 13 -3.636 1.113 -0.424 1.00 0.00 C ATOM 0 H VAL A 13 -5.971 -0.336 -0.981 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.712 1.608 -3.185 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.672 2.329 -2.161 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.653 3.571 -0.201 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.725 3.578 -1.621 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.061 2.485 -0.258 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.075 1.822 0.185 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.334 0.565 0.209 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.946 0.413 -0.895 1.00 0.00 H new ATOM 178 N LYS A 14 -3.954 0.248 -4.352 1.00 0.00 N ATOM 179 CA LYS A 14 -2.862 -0.431 -5.043 1.00 0.00 C ATOM 180 C LYS A 14 -1.557 0.163 -4.541 1.00 0.00 C ATOM 181 O LYS A 14 -1.498 1.359 -4.257 1.00 0.00 O ATOM 182 CB LYS A 14 -3.007 -0.140 -6.538 1.00 0.00 C ATOM 183 CG LYS A 14 -1.720 -0.305 -7.362 1.00 0.00 C ATOM 184 CD LYS A 14 -1.907 -0.265 -8.880 1.00 0.00 C ATOM 185 CE LYS A 14 -0.604 -0.605 -9.626 1.00 0.00 C ATOM 186 NZ LYS A 14 -0.029 -1.909 -9.196 1.00 0.00 N ATOM 0 H LYS A 14 -4.386 0.984 -4.911 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.879 -1.506 -4.865 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.770 -0.801 -6.949 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.370 0.881 -6.660 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.022 0.483 -7.077 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.256 -1.254 -7.094 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.686 -0.971 -9.169 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.248 0.726 -9.178 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.799 -0.632 -10.698 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.127 0.186 -9.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.558 -2.299 -9.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.556 -1.768 -8.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.799 -2.573 -8.978 1.00 0.00 H new ATOM 200 N LEU A 15 -0.483 -0.613 -4.605 1.00 0.00 N ATOM 201 CA LEU A 15 0.866 -0.093 -4.668 1.00 0.00 C ATOM 202 C LEU A 15 1.597 -0.501 -5.939 1.00 0.00 C ATOM 203 O LEU A 15 1.366 -1.572 -6.510 1.00 0.00 O ATOM 204 CB LEU A 15 1.659 -0.525 -3.437 1.00 0.00 C ATOM 205 CG LEU A 15 0.959 -0.119 -2.137 1.00 0.00 C ATOM 206 CD1 LEU A 15 0.260 -1.252 -1.398 1.00 0.00 C ATOM 207 CD2 LEU A 15 1.860 0.648 -1.215 1.00 0.00 C ATOM 0 H LEU A 15 -0.530 -1.632 -4.614 1.00 0.00 H new ATOM 0 HA LEU A 15 0.785 0.994 -4.686 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.795 -1.606 -3.454 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.653 -0.078 -3.470 1.00 0.00 H new ATOM 0 HG LEU A 15 0.161 0.544 -2.471 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.205 -0.863 -0.492 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.506 -1.688 -2.040 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.989 -2.017 -1.132 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.314 0.911 -0.309 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.722 0.034 -0.954 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.199 1.557 -1.711 1.00 0.00 H new ATOM 219 N ARG A 16 2.539 0.353 -6.328 1.00 0.00 N ATOM 220 CA ARG A 16 3.585 0.039 -7.307 1.00 0.00 C ATOM 221 C ARG A 16 4.927 0.665 -6.940 1.00 0.00 C ATOM 222 O ARG A 16 4.994 1.809 -6.508 1.00 0.00 O ATOM 223 CB ARG A 16 3.101 0.479 -8.697 1.00 0.00 C ATOM 224 CG ARG A 16 4.052 0.029 -9.820 1.00 0.00 C ATOM 225 CD ARG A 16 4.958 1.137 -10.348 1.00 0.00 C ATOM 226 NE ARG A 16 4.211 2.252 -10.956 1.00 0.00 N ATOM 227 CZ ARG A 16 3.926 2.472 -12.222 1.00 0.00 C ATOM 228 NH1 ARG A 16 4.238 1.649 -13.185 1.00 0.00 N ATOM 229 NH2 ARG A 16 3.301 3.570 -12.521 1.00 0.00 N ATOM 0 H ARG A 16 2.601 1.305 -5.966 1.00 0.00 H new ATOM 0 HA ARG A 16 3.761 -1.037 -7.311 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.108 0.068 -8.880 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.006 1.565 -8.719 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.672 -0.788 -9.451 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.461 -0.367 -10.646 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.569 1.520 -9.530 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.641 0.719 -11.087 1.00 0.00 H new ATOM 0 HE ARG A 16 3.865 2.954 -10.302 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.730 0.780 -12.974 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.990 1.874 -14.149 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.047 4.229 -11.785 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.064 3.774 -13.492 1.00 0.00 H new ATOM 243 N GLY A 17 5.998 -0.094 -7.133 1.00 0.00 N ATOM 244 CA GLY A 17 7.382 0.332 -6.946 1.00 0.00 C ATOM 245 C GLY A 17 8.200 -0.565 -6.003 1.00 0.00 C ATOM 246 O GLY A 17 9.417 -0.677 -6.165 1.00 0.00 O ATOM 0 H GLY A 17 5.924 -1.065 -7.437 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.875 0.362 -7.918 1.00 0.00 H new ATOM 0 HA3 GLY A 17 7.387 1.349 -6.555 1.00 0.00 H new ATOM 250 N LEU A 18 7.519 -1.176 -5.024 1.00 0.00 N ATOM 251 CA LEU A 18 8.046 -1.975 -3.911 1.00 0.00 C ATOM 252 C LEU A 18 9.277 -2.859 -4.252 1.00 0.00 C ATOM 253 O LEU A 18 9.343 -3.432 -5.341 1.00 0.00 O ATOM 254 CB LEU A 18 6.955 -2.893 -3.314 1.00 0.00 C ATOM 255 CG LEU A 18 5.453 -2.537 -3.365 1.00 0.00 C ATOM 256 CD1 LEU A 18 4.732 -3.717 -2.734 1.00 0.00 C ATOM 257 CD2 LEU A 18 5.022 -1.286 -2.594 1.00 0.00 C ATOM 0 H LEU A 18 6.501 -1.119 -4.988 1.00 0.00 H new ATOM 0 HA LEU A 18 8.377 -1.224 -3.193 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.063 -3.863 -3.800 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.207 -3.034 -2.263 1.00 0.00 H new ATOM 0 HG LEU A 18 5.215 -2.329 -4.408 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.658 -3.531 -2.737 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.945 -4.621 -3.304 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.075 -3.846 -1.707 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.947 -1.142 -2.706 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.264 -1.408 -1.538 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.548 -0.416 -2.988 1.00 0.00 H new ATOM 269 N PRO A 19 10.226 -3.058 -3.321 1.00 0.00 N ATOM 270 CA PRO A 19 11.345 -3.985 -3.500 1.00 0.00 C ATOM 271 C PRO A 19 10.936 -5.464 -3.382 1.00 0.00 C ATOM 272 O PRO A 19 9.887 -5.802 -2.829 1.00 0.00 O ATOM 273 CB PRO A 19 12.367 -3.613 -2.419 1.00 0.00 C ATOM 274 CG PRO A 19 11.607 -2.763 -1.402 1.00 0.00 C ATOM 275 CD PRO A 19 10.226 -2.497 -1.984 1.00 0.00 C ATOM 0 HA PRO A 19 11.750 -3.890 -4.507 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.783 -4.505 -1.950 1.00 0.00 H new ATOM 0 HB3 PRO A 19 13.203 -3.058 -2.845 1.00 0.00 H new ATOM 0 HG2 PRO A 19 11.529 -3.283 -0.447 1.00 0.00 H new ATOM 0 HG3 PRO A 19 12.132 -1.827 -1.213 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.452 -2.957 -1.370 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.017 -1.428 -2.012 1.00 0.00 H new ATOM 283 N TRP A 20 11.840 -6.354 -3.814 1.00 0.00 N ATOM 284 CA TRP A 20 11.779 -7.829 -3.715 1.00 0.00 C ATOM 285 C TRP A 20 11.803 -8.382 -2.261 1.00 0.00 C ATOM 286 O TRP A 20 12.043 -9.566 -2.019 1.00 0.00 O ATOM 287 CB TRP A 20 12.934 -8.384 -4.573 1.00 0.00 C ATOM 288 CG TRP A 20 12.874 -9.824 -4.999 1.00 0.00 C ATOM 289 CD1 TRP A 20 13.389 -10.874 -4.317 1.00 0.00 C ATOM 290 CD2 TRP A 20 12.363 -10.385 -6.250 1.00 0.00 C ATOM 291 NE1 TRP A 20 13.198 -12.040 -5.029 1.00 0.00 N ATOM 292 CE2 TRP A 20 12.612 -11.792 -6.249 1.00 0.00 C ATOM 293 CE3 TRP A 20 11.754 -9.844 -7.404 1.00 0.00 C ATOM 294 CZ2 TRP A 20 12.305 -12.614 -7.342 1.00 0.00 C ATOM 295 CZ3 TRP A 20 11.455 -10.658 -8.516 1.00 0.00 C ATOM 296 CH2 TRP A 20 11.747 -12.032 -8.489 1.00 0.00 C ATOM 0 H TRP A 20 12.696 -6.046 -4.275 1.00 0.00 H new ATOM 0 HA TRP A 20 10.812 -8.167 -4.089 1.00 0.00 H new ATOM 0 HB2 TRP A 20 13.003 -7.773 -5.473 1.00 0.00 H new ATOM 0 HB3 TRP A 20 13.861 -8.239 -4.018 1.00 0.00 H new ATOM 0 HD1 TRP A 20 13.878 -10.808 -3.356 1.00 0.00 H new ATOM 0 HE1 TRP A 20 13.458 -12.968 -4.694 1.00 0.00 H new ATOM 0 HE3 TRP A 20 11.514 -8.792 -7.435 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 12.495 -13.676 -7.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 10.999 -10.223 -9.393 1.00 0.00 H new ATOM 0 HH2 TRP A 20 11.541 -12.643 -9.356 1.00 0.00 H new ATOM 307 N SER A 21 11.579 -7.520 -1.267 1.00 0.00 N ATOM 308 CA SER A 21 11.596 -7.809 0.172 1.00 0.00 C ATOM 309 C SER A 21 10.359 -7.263 0.898 1.00 0.00 C ATOM 310 O SER A 21 10.203 -7.489 2.102 1.00 0.00 O ATOM 311 CB SER A 21 12.873 -7.231 0.794 1.00 0.00 C ATOM 312 OG SER A 21 12.938 -5.826 0.591 1.00 0.00 O ATOM 0 H SER A 21 11.368 -6.540 -1.455 1.00 0.00 H new ATOM 0 HA SER A 21 11.578 -8.892 0.291 1.00 0.00 H new ATOM 0 HB2 SER A 21 12.895 -7.451 1.861 1.00 0.00 H new ATOM 0 HB3 SER A 21 13.747 -7.708 0.352 1.00 0.00 H new ATOM 0 HG SER A 21 13.758 -5.475 0.996 1.00 0.00 H new ATOM 318 N CYS A 22 9.460 -6.566 0.188 1.00 0.00 N ATOM 319 CA CYS A 22 8.226 -6.056 0.772 1.00 0.00 C ATOM 320 C CYS A 22 7.267 -7.197 1.141 1.00 0.00 C ATOM 321 O CYS A 22 7.100 -8.171 0.396 1.00 0.00 O ATOM 322 CB CYS A 22 7.565 -5.058 -0.184 1.00 0.00 C ATOM 323 SG CYS A 22 6.595 -3.842 0.756 1.00 0.00 S ATOM 0 H CYS A 22 9.573 -6.345 -0.801 1.00 0.00 H new ATOM 0 HA CYS A 22 8.473 -5.535 1.697 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.327 -4.549 -0.775 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.919 -5.587 -0.885 1.00 0.00 H new ATOM 0 HG CYS A 22 7.311 -3.382 1.739 1.00 0.00 H new ATOM 329 N SER A 23 6.613 -7.027 2.282 1.00 0.00 N ATOM 330 CA SER A 23 5.585 -7.901 2.853 1.00 0.00 C ATOM 331 C SER A 23 4.590 -7.078 3.645 1.00 0.00 C ATOM 332 O SER A 23 4.770 -5.893 3.897 1.00 0.00 O ATOM 333 CB SER A 23 6.173 -8.957 3.804 1.00 0.00 C ATOM 334 OG SER A 23 6.916 -8.358 4.853 1.00 0.00 O ATOM 0 H SER A 23 6.796 -6.220 2.878 1.00 0.00 H new ATOM 0 HA SER A 23 5.108 -8.407 2.014 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.367 -9.558 4.225 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.816 -9.635 3.243 1.00 0.00 H new ATOM 0 HG SER A 23 6.671 -8.773 5.706 1.00 0.00 H new ATOM 340 N VAL A 24 3.536 -7.734 4.095 1.00 0.00 N ATOM 341 CA VAL A 24 2.600 -7.287 5.095 1.00 0.00 C ATOM 342 C VAL A 24 3.171 -6.543 6.305 1.00 0.00 C ATOM 343 O VAL A 24 2.549 -5.604 6.794 1.00 0.00 O ATOM 344 CB VAL A 24 1.825 -8.514 5.544 1.00 0.00 C ATOM 345 CG1 VAL A 24 0.641 -7.996 6.293 1.00 0.00 C ATOM 346 CG2 VAL A 24 1.309 -9.322 4.352 1.00 0.00 C ATOM 0 H VAL A 24 3.300 -8.661 3.741 1.00 0.00 H new ATOM 0 HA VAL A 24 1.981 -6.524 4.622 1.00 0.00 H new ATOM 0 HB VAL A 24 2.468 -9.163 6.138 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.038 -8.833 6.645 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.979 -7.408 7.146 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.040 -7.368 5.635 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.760 -10.192 4.712 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.648 -8.699 3.749 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.151 -9.651 3.744 1.00 0.00 H new ATOM 356 N GLU A 25 4.351 -6.891 6.798 1.00 0.00 N ATOM 357 CA GLU A 25 4.952 -6.156 7.913 1.00 0.00 C ATOM 358 C GLU A 25 5.553 -4.830 7.445 1.00 0.00 C ATOM 359 O GLU A 25 5.678 -3.881 8.215 1.00 0.00 O ATOM 360 CB GLU A 25 6.033 -7.026 8.555 1.00 0.00 C ATOM 361 CG GLU A 25 5.478 -8.321 9.167 1.00 0.00 C ATOM 362 CD GLU A 25 5.208 -9.456 8.151 1.00 0.00 C ATOM 363 OE1 GLU A 25 5.846 -9.498 7.070 1.00 0.00 O ATOM 364 OE2 GLU A 25 4.353 -10.328 8.442 1.00 0.00 O ATOM 0 H GLU A 25 4.911 -7.670 6.451 1.00 0.00 H new ATOM 0 HA GLU A 25 4.175 -5.926 8.642 1.00 0.00 H new ATOM 0 HB2 GLU A 25 6.782 -7.278 7.804 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.540 -6.452 9.331 1.00 0.00 H new ATOM 0 HG2 GLU A 25 6.182 -8.683 9.916 1.00 0.00 H new ATOM 0 HG3 GLU A 25 4.549 -8.091 9.688 1.00 0.00 H new ATOM 371 N ASP A 26 5.871 -4.748 6.157 1.00 0.00 N ATOM 372 CA ASP A 26 6.559 -3.653 5.494 1.00 0.00 C ATOM 373 C ASP A 26 5.620 -2.648 4.809 1.00 0.00 C ATOM 374 O ASP A 26 5.990 -1.501 4.570 1.00 0.00 O ATOM 375 CB ASP A 26 7.467 -4.257 4.438 1.00 0.00 C ATOM 376 CG ASP A 26 8.614 -3.305 4.052 1.00 0.00 C ATOM 377 OD1 ASP A 26 9.128 -2.557 4.923 1.00 0.00 O ATOM 378 OD2 ASP A 26 9.001 -3.334 2.863 1.00 0.00 O ATOM 0 H ASP A 26 5.637 -5.498 5.507 1.00 0.00 H new ATOM 0 HA ASP A 26 7.102 -3.098 6.259 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.883 -5.194 4.810 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.881 -4.498 3.551 1.00 0.00 H new ATOM 383 N VAL A 27 4.386 -3.073 4.529 1.00 0.00 N ATOM 384 CA VAL A 27 3.300 -2.236 3.975 1.00 0.00 C ATOM 385 C VAL A 27 2.733 -1.441 5.141 1.00 0.00 C ATOM 386 O VAL A 27 2.577 -0.221 5.096 1.00 0.00 O ATOM 387 CB VAL A 27 2.214 -3.112 3.295 1.00 0.00 C ATOM 388 CG1 VAL A 27 1.524 -4.099 4.208 1.00 0.00 C ATOM 389 CG2 VAL A 27 1.156 -2.356 2.517 1.00 0.00 C ATOM 0 H VAL A 27 4.098 -4.039 4.684 1.00 0.00 H new ATOM 0 HA VAL A 27 3.673 -1.566 3.200 1.00 0.00 H new ATOM 0 HB VAL A 27 2.827 -3.664 2.583 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.784 -4.663 3.641 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.261 -4.785 4.626 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.029 -3.562 5.017 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.448 -3.063 2.084 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.627 -1.678 3.187 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.630 -1.783 1.720 1.00 0.00 H new ATOM 399 N GLN A 28 2.570 -2.158 6.250 1.00 0.00 N ATOM 400 CA GLN A 28 2.270 -1.635 7.558 1.00 0.00 C ATOM 401 C GLN A 28 3.414 -0.760 8.126 1.00 0.00 C ATOM 402 O GLN A 28 3.131 0.324 8.622 1.00 0.00 O ATOM 403 CB GLN A 28 1.998 -2.896 8.378 1.00 0.00 C ATOM 404 CG GLN A 28 0.621 -3.547 8.111 1.00 0.00 C ATOM 405 CD GLN A 28 0.304 -4.505 9.247 1.00 0.00 C ATOM 406 OE1 GLN A 28 -0.388 -4.205 10.211 1.00 0.00 O ATOM 407 NE2 GLN A 28 0.871 -5.681 9.172 1.00 0.00 N ATOM 0 H GLN A 28 2.650 -3.175 6.248 1.00 0.00 H new ATOM 0 HA GLN A 28 1.423 -0.949 7.563 1.00 0.00 H new ATOM 0 HB2 GLN A 28 2.779 -3.627 8.168 1.00 0.00 H new ATOM 0 HB3 GLN A 28 2.070 -2.649 9.437 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -0.151 -2.781 8.037 1.00 0.00 H new ATOM 0 HG3 GLN A 28 0.633 -4.080 7.160 1.00 0.00 H new ATOM 0 HE21 GLN A 28 1.445 -5.920 8.364 1.00 0.00 H new ATOM 0 HE22 GLN A 28 0.739 -6.360 9.922 1.00 0.00 H new ATOM 416 N ASN A 29 4.697 -1.134 7.992 1.00 0.00 N ATOM 417 CA ASN A 29 5.863 -0.277 8.312 1.00 0.00 C ATOM 418 C ASN A 29 5.850 1.050 7.535 1.00 0.00 C ATOM 419 O ASN A 29 5.940 2.124 8.134 1.00 0.00 O ATOM 420 CB ASN A 29 7.141 -1.051 7.958 1.00 0.00 C ATOM 421 CG ASN A 29 8.428 -0.245 8.000 1.00 0.00 C ATOM 422 OD1 ASN A 29 8.676 0.549 8.896 1.00 0.00 O ATOM 423 ND2 ASN A 29 9.282 -0.418 7.016 1.00 0.00 N ATOM 0 H ASN A 29 4.964 -2.058 7.652 1.00 0.00 H new ATOM 0 HA ASN A 29 5.822 -0.032 9.373 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.237 -1.892 8.645 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.027 -1.468 6.957 1.00 0.00 H new ATOM 0 HD21 ASN A 29 10.154 0.111 6.999 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.073 -1.081 6.270 1.00 0.00 H new ATOM 430 N PHE A 30 5.706 0.961 6.206 1.00 0.00 N ATOM 431 CA PHE A 30 5.633 2.085 5.275 1.00 0.00 C ATOM 432 C PHE A 30 4.606 3.142 5.686 1.00 0.00 C ATOM 433 O PHE A 30 4.814 4.340 5.475 1.00 0.00 O ATOM 434 CB PHE A 30 5.412 1.505 3.872 1.00 0.00 C ATOM 435 CG PHE A 30 4.966 2.486 2.822 1.00 0.00 C ATOM 436 CD1 PHE A 30 5.741 3.624 2.566 1.00 0.00 C ATOM 437 CD2 PHE A 30 3.760 2.285 2.131 1.00 0.00 C ATOM 438 CE1 PHE A 30 5.301 4.559 1.624 1.00 0.00 C ATOM 439 CE2 PHE A 30 3.310 3.239 1.200 1.00 0.00 C ATOM 440 CZ PHE A 30 4.103 4.364 0.915 1.00 0.00 C ATOM 0 H PHE A 30 5.634 0.060 5.733 1.00 0.00 H new ATOM 0 HA PHE A 30 6.569 2.643 5.286 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.342 1.043 3.540 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.668 0.711 3.940 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.671 3.778 3.092 1.00 0.00 H new ATOM 0 HD2 PHE A 30 3.176 1.395 2.315 1.00 0.00 H new ATOM 0 HE1 PHE A 30 5.891 5.445 1.438 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.359 3.107 0.706 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.795 5.071 0.159 1.00 0.00 H new ATOM 450 N LEU A 31 3.534 2.696 6.339 1.00 0.00 N ATOM 451 CA LEU A 31 2.357 3.515 6.624 1.00 0.00 C ATOM 452 C LEU A 31 1.953 3.676 8.081 1.00 0.00 C ATOM 453 O LEU A 31 0.889 4.215 8.344 1.00 0.00 O ATOM 454 CB LEU A 31 1.227 2.964 5.794 1.00 0.00 C ATOM 455 CG LEU A 31 1.431 3.491 4.380 1.00 0.00 C ATOM 456 CD1 LEU A 31 0.730 2.490 3.527 1.00 0.00 C ATOM 457 CD2 LEU A 31 0.854 4.885 4.226 1.00 0.00 C ATOM 0 H LEU A 31 3.458 1.741 6.690 1.00 0.00 H new ATOM 0 HA LEU A 31 2.620 4.539 6.359 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.233 1.874 5.806 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.263 3.282 6.191 1.00 0.00 H new ATOM 0 HG LEU A 31 2.481 3.596 4.108 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.818 2.779 2.480 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.182 1.509 3.672 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.323 2.449 3.805 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.015 5.235 3.206 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.215 4.862 4.437 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.347 5.562 4.924 1.00 0.00 H new ATOM 469 N SER A 32 2.795 3.204 8.990 1.00 0.00 N ATOM 470 CA SER A 32 2.543 2.797 10.384 1.00 0.00 C ATOM 471 C SER A 32 1.602 3.589 11.320 1.00 0.00 C ATOM 472 O SER A 32 1.225 3.077 12.377 1.00 0.00 O ATOM 473 CB SER A 32 3.879 2.485 11.071 1.00 0.00 C ATOM 474 OG SER A 32 4.929 3.382 10.725 1.00 0.00 O ATOM 0 H SER A 32 3.779 3.080 8.753 1.00 0.00 H new ATOM 0 HA SER A 32 1.902 1.930 10.225 1.00 0.00 H new ATOM 0 HB2 SER A 32 3.735 2.509 12.151 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.181 1.470 10.812 1.00 0.00 H new ATOM 0 HG SER A 32 5.381 3.060 9.917 1.00 0.00 H new ATOM 480 N ASP A 33 1.137 4.776 10.942 1.00 0.00 N ATOM 481 CA ASP A 33 -0.146 5.343 11.398 1.00 0.00 C ATOM 482 C ASP A 33 -1.393 4.490 11.052 1.00 0.00 C ATOM 483 O ASP A 33 -2.409 4.549 11.751 1.00 0.00 O ATOM 484 CB ASP A 33 -0.361 6.759 10.822 1.00 0.00 C ATOM 485 CG ASP A 33 0.180 7.044 9.411 1.00 0.00 C ATOM 486 OD1 ASP A 33 1.414 7.176 9.231 1.00 0.00 O ATOM 487 OD2 ASP A 33 -0.642 7.249 8.490 1.00 0.00 O ATOM 0 H ASP A 33 1.642 5.387 10.301 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.057 5.364 12.484 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -1.432 6.961 10.818 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.095 7.473 11.507 1.00 0.00 H new ATOM 492 N CYS A 34 -1.341 3.744 9.952 1.00 0.00 N ATOM 493 CA CYS A 34 -2.479 3.142 9.261 1.00 0.00 C ATOM 494 C CYS A 34 -3.046 1.889 9.958 1.00 0.00 C ATOM 495 O CYS A 34 -2.330 1.159 10.652 1.00 0.00 O ATOM 496 CB CYS A 34 -1.980 2.851 7.839 1.00 0.00 C ATOM 497 SG CYS A 34 -0.847 1.419 7.842 1.00 0.00 S ATOM 0 H CYS A 34 -0.455 3.531 9.493 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.329 3.824 9.263 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.827 2.651 7.183 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.468 3.727 7.440 1.00 0.00 H new ATOM 0 HG CYS A 34 -0.862 0.856 9.014 1.00 0.00 H new ATOM 503 N THR A 35 -4.331 1.604 9.728 1.00 0.00 N ATOM 504 CA THR A 35 -5.037 0.469 10.349 1.00 0.00 C ATOM 505 C THR A 35 -4.968 -0.802 9.504 1.00 0.00 C ATOM 506 O THR A 35 -4.684 -1.877 10.038 1.00 0.00 O ATOM 507 CB THR A 35 -6.528 0.816 10.586 1.00 0.00 C ATOM 508 OG1 THR A 35 -6.664 2.100 11.158 1.00 0.00 O ATOM 509 CG2 THR A 35 -7.277 -0.149 11.511 1.00 0.00 C ATOM 0 H THR A 35 -4.918 2.155 9.102 1.00 0.00 H new ATOM 0 HA THR A 35 -4.531 0.282 11.296 1.00 0.00 H new ATOM 0 HB THR A 35 -6.967 0.752 9.590 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.502 2.782 10.473 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.312 0.177 11.616 1.00 0.00 H new ATOM 0 HG22 THR A 35 -7.254 -1.152 11.086 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.799 -0.159 12.491 1.00 0.00 H new ATOM 517 N ILE A 36 -5.244 -0.682 8.195 1.00 0.00 N ATOM 518 CA ILE A 36 -5.823 -1.728 7.326 1.00 0.00 C ATOM 519 C ILE A 36 -7.093 -2.343 7.965 1.00 0.00 C ATOM 520 O ILE A 36 -7.358 -2.203 9.154 1.00 0.00 O ATOM 521 CB ILE A 36 -4.722 -2.772 6.956 1.00 0.00 C ATOM 522 CG1 ILE A 36 -3.640 -2.259 5.982 1.00 0.00 C ATOM 523 CG2 ILE A 36 -5.214 -4.096 6.331 1.00 0.00 C ATOM 524 CD1 ILE A 36 -2.791 -1.091 6.475 1.00 0.00 C ATOM 0 H ILE A 36 -5.063 0.184 7.688 1.00 0.00 H new ATOM 0 HA ILE A 36 -6.163 -1.289 6.388 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.319 -2.951 7.953 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.975 -3.088 5.740 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -4.128 -1.961 5.054 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -4.359 -4.738 6.118 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.882 -4.601 7.028 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -5.748 -3.885 5.405 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -2.067 -0.818 5.707 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -3.435 -0.237 6.687 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -2.264 -1.382 7.384 1.00 0.00 H new ATOM 536 N HIS A 37 -7.939 -3.026 7.201 1.00 0.00 N ATOM 537 CA HIS A 37 -9.142 -3.712 7.719 1.00 0.00 C ATOM 538 C HIS A 37 -8.826 -4.997 8.552 1.00 0.00 C ATOM 539 O HIS A 37 -9.635 -5.919 8.642 1.00 0.00 O ATOM 540 CB HIS A 37 -10.055 -3.886 6.502 1.00 0.00 C ATOM 541 CG HIS A 37 -11.373 -4.591 6.694 1.00 0.00 C ATOM 542 ND1 HIS A 37 -12.533 -4.018 7.167 1.00 0.00 N ATOM 543 CD2 HIS A 37 -11.672 -5.881 6.345 1.00 0.00 C ATOM 544 CE1 HIS A 37 -13.505 -4.943 7.118 1.00 0.00 C ATOM 545 NE2 HIS A 37 -13.030 -6.101 6.624 1.00 0.00 N ATOM 0 H HIS A 37 -7.817 -3.126 6.193 1.00 0.00 H new ATOM 0 HA HIS A 37 -9.662 -3.128 8.478 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -10.263 -2.895 6.098 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -9.495 -4.429 5.741 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -10.984 -6.602 5.929 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -14.526 -4.780 7.431 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -13.552 -6.965 6.481 1.00 0.00 H new ATOM 553 N ASP A 38 -7.633 -5.050 9.164 1.00 0.00 N ATOM 554 CA ASP A 38 -7.089 -6.057 10.099 1.00 0.00 C ATOM 555 C ASP A 38 -5.603 -5.751 10.388 1.00 0.00 C ATOM 556 O ASP A 38 -5.191 -5.618 11.542 1.00 0.00 O ATOM 557 CB ASP A 38 -7.202 -7.475 9.510 1.00 0.00 C ATOM 558 CG ASP A 38 -6.277 -8.486 10.206 1.00 0.00 C ATOM 559 OD1 ASP A 38 -6.656 -9.035 11.268 1.00 0.00 O ATOM 560 OD2 ASP A 38 -5.166 -8.715 9.671 1.00 0.00 O ATOM 0 H ASP A 38 -6.950 -4.311 9.001 1.00 0.00 H new ATOM 0 HA ASP A 38 -7.669 -6.011 11.021 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -8.234 -7.817 9.593 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -6.962 -7.442 8.447 1.00 0.00 H new ATOM 565 N GLY A 39 -4.817 -5.649 9.311 1.00 0.00 N ATOM 566 CA GLY A 39 -3.361 -5.474 9.308 1.00 0.00 C ATOM 567 C GLY A 39 -2.672 -6.265 8.196 1.00 0.00 C ATOM 568 O GLY A 39 -1.831 -5.739 7.470 1.00 0.00 O ATOM 0 H GLY A 39 -5.201 -5.688 8.367 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -3.127 -4.416 9.193 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.960 -5.787 10.272 1.00 0.00 H new ATOM 572 N ALA A 40 -3.122 -7.502 7.998 1.00 0.00 N ATOM 573 CA ALA A 40 -2.674 -8.449 6.975 1.00 0.00 C ATOM 574 C ALA A 40 -3.865 -9.005 6.189 1.00 0.00 C ATOM 575 O ALA A 40 -3.754 -9.255 4.991 1.00 0.00 O ATOM 576 CB ALA A 40 -2.003 -9.607 7.733 1.00 0.00 C ATOM 0 H ALA A 40 -3.857 -7.897 8.585 1.00 0.00 H new ATOM 0 HA ALA A 40 -2.001 -7.961 6.270 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.646 -10.350 7.020 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.161 -9.225 8.311 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.725 -10.068 8.406 1.00 0.00 H new ATOM 582 N ALA A 41 -5.031 -9.124 6.828 1.00 0.00 N ATOM 583 CA ALA A 41 -6.230 -9.706 6.214 1.00 0.00 C ATOM 584 C ALA A 41 -6.970 -8.731 5.269 1.00 0.00 C ATOM 585 O ALA A 41 -8.146 -8.935 4.956 1.00 0.00 O ATOM 586 CB ALA A 41 -7.132 -10.302 7.300 1.00 0.00 C ATOM 0 H ALA A 41 -5.172 -8.818 7.791 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.912 -10.517 5.558 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.021 -10.733 6.839 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.589 -11.079 7.838 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.429 -9.518 7.997 1.00 0.00 H new ATOM 592 N GLY A 42 -6.284 -7.679 4.799 1.00 0.00 N ATOM 593 CA GLY A 42 -6.734 -6.839 3.699 1.00 0.00 C ATOM 594 C GLY A 42 -5.625 -6.629 2.674 1.00 0.00 C ATOM 595 O GLY A 42 -5.885 -6.097 1.603 1.00 0.00 O ATOM 0 H GLY A 42 -5.385 -7.390 5.185 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.596 -7.299 3.216 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.062 -5.874 4.086 1.00 0.00 H new ATOM 599 N VAL A 43 -4.386 -7.037 2.959 1.00 0.00 N ATOM 600 CA VAL A 43 -3.239 -6.831 2.110 1.00 0.00 C ATOM 601 C VAL A 43 -3.022 -8.032 1.184 1.00 0.00 C ATOM 602 O VAL A 43 -3.304 -9.184 1.529 1.00 0.00 O ATOM 603 CB VAL A 43 -2.033 -6.520 3.009 1.00 0.00 C ATOM 604 CG1 VAL A 43 -2.231 -5.594 4.208 1.00 0.00 C ATOM 605 CG2 VAL A 43 -1.148 -7.660 3.366 1.00 0.00 C ATOM 0 H VAL A 43 -4.160 -7.536 3.820 1.00 0.00 H new ATOM 0 HA VAL A 43 -3.393 -5.983 1.443 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.500 -5.914 2.276 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -1.286 -5.477 4.738 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.576 -4.620 3.862 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.973 -6.024 4.881 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.337 -7.306 4.003 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.725 -8.415 3.900 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.732 -8.096 2.458 1.00 0.00 H new ATOM 615 N HIS A 44 -2.474 -7.751 0.009 1.00 0.00 N ATOM 616 CA HIS A 44 -2.180 -8.702 -1.052 1.00 0.00 C ATOM 617 C HIS A 44 -0.955 -8.196 -1.810 1.00 0.00 C ATOM 618 O HIS A 44 -0.796 -6.991 -1.999 1.00 0.00 O ATOM 619 CB HIS A 44 -3.354 -8.792 -2.043 1.00 0.00 C ATOM 620 CG HIS A 44 -4.736 -8.659 -1.464 1.00 0.00 C ATOM 621 ND1 HIS A 44 -5.336 -7.463 -1.169 1.00 0.00 N ATOM 622 CD2 HIS A 44 -5.643 -9.649 -1.194 1.00 0.00 C ATOM 623 CE1 HIS A 44 -6.569 -7.713 -0.719 1.00 0.00 C ATOM 624 NE2 HIS A 44 -6.811 -9.037 -0.708 1.00 0.00 N ATOM 0 H HIS A 44 -2.208 -6.799 -0.242 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.007 -9.686 -0.616 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.224 -8.015 -2.796 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -3.292 -9.750 -2.559 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -4.914 -6.540 -1.275 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -5.488 -10.709 -1.330 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.274 -6.957 -0.407 1.00 0.00 H new ATOM 632 N PHE A 45 -0.114 -9.099 -2.292 1.00 0.00 N ATOM 633 CA PHE A 45 1.140 -8.758 -2.962 1.00 0.00 C ATOM 634 C PHE A 45 1.160 -9.388 -4.353 1.00 0.00 C ATOM 635 O PHE A 45 0.598 -10.468 -4.552 1.00 0.00 O ATOM 636 CB PHE A 45 2.303 -9.198 -2.063 1.00 0.00 C ATOM 637 CG PHE A 45 2.567 -8.217 -0.934 1.00 0.00 C ATOM 638 CD1 PHE A 45 1.746 -8.171 0.218 1.00 0.00 C ATOM 639 CD2 PHE A 45 3.613 -7.284 -1.077 1.00 0.00 C ATOM 640 CE1 PHE A 45 1.960 -7.181 1.186 1.00 0.00 C ATOM 641 CE2 PHE A 45 3.855 -6.333 -0.074 1.00 0.00 C ATOM 642 CZ PHE A 45 3.027 -6.288 1.056 1.00 0.00 C ATOM 0 H PHE A 45 -0.282 -10.103 -2.230 1.00 0.00 H new ATOM 0 HA PHE A 45 1.240 -7.684 -3.116 1.00 0.00 H new ATOM 0 HB2 PHE A 45 2.083 -10.180 -1.643 1.00 0.00 H new ATOM 0 HB3 PHE A 45 3.205 -9.304 -2.666 1.00 0.00 H new ATOM 0 HD1 PHE A 45 0.957 -8.897 0.350 1.00 0.00 H new ATOM 0 HD2 PHE A 45 4.231 -7.301 -1.962 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.298 -7.108 2.036 1.00 0.00 H new ATOM 0 HE2 PHE A 45 4.676 -5.638 -0.172 1.00 0.00 H new ATOM 0 HZ PHE A 45 3.215 -5.559 1.831 1.00 0.00 H new ATOM 652 N ILE A 46 1.770 -8.699 -5.324 1.00 0.00 N ATOM 653 CA ILE A 46 1.762 -9.131 -6.732 1.00 0.00 C ATOM 654 C ILE A 46 3.126 -9.649 -7.176 1.00 0.00 C ATOM 655 O ILE A 46 4.200 -9.358 -6.642 1.00 0.00 O ATOM 656 CB ILE A 46 1.186 -8.094 -7.723 1.00 0.00 C ATOM 657 CG1 ILE A 46 0.294 -7.044 -7.025 1.00 0.00 C ATOM 658 CG2 ILE A 46 0.520 -8.798 -8.941 1.00 0.00 C ATOM 659 CD1 ILE A 46 -0.417 -6.137 -8.009 1.00 0.00 C ATOM 0 H ILE A 46 2.281 -7.831 -5.161 1.00 0.00 H new ATOM 0 HA ILE A 46 1.059 -9.964 -6.764 1.00 0.00 H new ATOM 0 HB ILE A 46 2.014 -7.514 -8.129 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.445 -7.554 -6.407 1.00 0.00 H new ATOM 0 HG13 ILE A 46 0.906 -6.439 -6.356 1.00 0.00 H new ATOM 0 HG21 ILE A 46 0.123 -8.046 -9.623 1.00 0.00 H new ATOM 0 HG22 ILE A 46 1.262 -9.404 -9.461 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -0.291 -9.437 -8.593 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.030 -5.419 -7.464 1.00 0.00 H new ATOM 0 HD12 ILE A 46 0.320 -5.604 -8.610 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.053 -6.735 -8.661 1.00 0.00 H new ATOM 671 N TYR A 47 2.998 -10.503 -8.169 1.00 0.00 N ATOM 672 CA TYR A 47 3.838 -11.612 -8.535 1.00 0.00 C ATOM 673 C TYR A 47 3.490 -11.897 -9.998 1.00 0.00 C ATOM 674 O TYR A 47 2.310 -11.854 -10.364 1.00 0.00 O ATOM 675 CB TYR A 47 3.407 -12.772 -7.627 1.00 0.00 C ATOM 676 CG TYR A 47 3.948 -12.750 -6.208 1.00 0.00 C ATOM 677 CD1 TYR A 47 5.309 -13.017 -5.961 1.00 0.00 C ATOM 678 CD2 TYR A 47 3.080 -12.489 -5.132 1.00 0.00 C ATOM 679 CE1 TYR A 47 5.808 -12.969 -4.644 1.00 0.00 C ATOM 680 CE2 TYR A 47 3.574 -12.435 -3.815 1.00 0.00 C ATOM 681 CZ TYR A 47 4.946 -12.663 -3.568 1.00 0.00 C ATOM 682 OH TYR A 47 5.438 -12.602 -2.301 1.00 0.00 O ATOM 0 H TYR A 47 2.209 -10.422 -8.810 1.00 0.00 H new ATOM 0 HA TYR A 47 4.910 -11.444 -8.427 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.318 -12.783 -7.578 1.00 0.00 H new ATOM 0 HB3 TYR A 47 3.714 -13.707 -8.096 1.00 0.00 H new ATOM 0 HD1 TYR A 47 5.970 -13.258 -6.781 1.00 0.00 H new ATOM 0 HD2 TYR A 47 2.028 -12.329 -5.318 1.00 0.00 H new ATOM 0 HE1 TYR A 47 6.853 -13.167 -4.457 1.00 0.00 H new ATOM 0 HE2 TYR A 47 2.905 -12.220 -2.995 1.00 0.00 H new ATOM 0 HH TYR A 47 4.714 -12.379 -1.679 1.00 0.00 H new ATOM 793 N SER A 54 6.496 -8.670 -8.480 1.00 0.00 N ATOM 794 CA SER A 54 6.440 -7.595 -9.491 1.00 0.00 C ATOM 795 C SER A 54 6.834 -6.201 -8.956 1.00 0.00 C ATOM 796 O SER A 54 6.914 -5.236 -9.721 1.00 0.00 O ATOM 797 CB SER A 54 5.042 -7.554 -10.124 1.00 0.00 C ATOM 798 OG SER A 54 4.125 -6.936 -9.264 1.00 0.00 O ATOM 0 HA SER A 54 7.190 -7.840 -10.243 1.00 0.00 H new ATOM 0 HB2 SER A 54 5.082 -7.014 -11.070 1.00 0.00 H new ATOM 0 HB3 SER A 54 4.710 -8.567 -10.350 1.00 0.00 H new ATOM 0 HG SER A 54 3.638 -6.239 -9.751 1.00 0.00 H new ATOM 804 N GLY A 55 7.074 -6.084 -7.644 1.00 0.00 N ATOM 805 CA GLY A 55 7.193 -4.813 -6.915 1.00 0.00 C ATOM 806 C GLY A 55 5.881 -4.044 -6.843 1.00 0.00 C ATOM 807 O GLY A 55 5.861 -2.830 -7.007 1.00 0.00 O ATOM 0 H GLY A 55 7.195 -6.897 -7.040 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.547 -5.012 -5.904 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.946 -4.192 -7.400 1.00 0.00 H new ATOM 811 N GLU A 56 4.769 -4.738 -6.636 1.00 0.00 N ATOM 812 CA GLU A 56 3.434 -4.150 -6.531 1.00 0.00 C ATOM 813 C GLU A 56 2.631 -4.864 -5.441 1.00 0.00 C ATOM 814 O GLU A 56 2.989 -5.957 -4.983 1.00 0.00 O ATOM 815 CB GLU A 56 2.688 -4.272 -7.871 1.00 0.00 C ATOM 816 CG GLU A 56 3.293 -3.489 -9.043 1.00 0.00 C ATOM 817 CD GLU A 56 2.637 -3.918 -10.362 1.00 0.00 C ATOM 818 OE1 GLU A 56 2.946 -5.023 -10.867 1.00 0.00 O ATOM 819 OE2 GLU A 56 1.782 -3.151 -10.868 1.00 0.00 O ATOM 0 H GLU A 56 4.768 -5.753 -6.533 1.00 0.00 H new ATOM 0 HA GLU A 56 3.542 -3.096 -6.275 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.644 -5.326 -8.146 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.661 -3.937 -7.726 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.150 -2.420 -8.888 1.00 0.00 H new ATOM 0 HG3 GLU A 56 4.368 -3.663 -9.090 1.00 0.00 H new ATOM 826 N ALA A 57 1.495 -4.272 -5.075 1.00 0.00 N ATOM 827 CA ALA A 57 0.539 -4.847 -4.136 1.00 0.00 C ATOM 828 C ALA A 57 -0.859 -4.226 -4.285 1.00 0.00 C ATOM 829 O ALA A 57 -1.051 -3.295 -5.064 1.00 0.00 O ATOM 830 CB ALA A 57 1.127 -4.643 -2.741 1.00 0.00 C ATOM 0 H ALA A 57 1.210 -3.360 -5.432 1.00 0.00 H new ATOM 0 HA ALA A 57 0.390 -5.909 -4.332 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.448 -5.057 -1.996 1.00 0.00 H new ATOM 0 HB2 ALA A 57 2.091 -5.148 -2.675 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.263 -3.577 -2.556 1.00 0.00 H new ATOM 836 N PHE A 58 -1.818 -4.720 -3.510 1.00 0.00 N ATOM 837 CA PHE A 58 -3.138 -4.115 -3.281 1.00 0.00 C ATOM 838 C PHE A 58 -3.550 -4.358 -1.814 1.00 0.00 C ATOM 839 O PHE A 58 -3.272 -5.414 -1.256 1.00 0.00 O ATOM 840 CB PHE A 58 -4.184 -4.739 -4.206 1.00 0.00 C ATOM 841 CG PHE A 58 -4.180 -4.200 -5.627 1.00 0.00 C ATOM 842 CD1 PHE A 58 -3.309 -4.758 -6.576 1.00 0.00 C ATOM 843 CD2 PHE A 58 -5.026 -3.142 -6.015 1.00 0.00 C ATOM 844 CE1 PHE A 58 -3.258 -4.248 -7.884 1.00 0.00 C ATOM 845 CE2 PHE A 58 -5.056 -2.711 -7.352 1.00 0.00 C ATOM 846 CZ PHE A 58 -4.144 -3.235 -8.279 1.00 0.00 C ATOM 0 H PHE A 58 -1.697 -5.594 -2.998 1.00 0.00 H new ATOM 0 HA PHE A 58 -3.080 -3.047 -3.489 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.022 -5.816 -4.240 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -5.172 -4.579 -3.774 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -2.673 -5.586 -6.298 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -5.655 -2.660 -5.281 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -2.535 -4.637 -8.586 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -5.782 -1.976 -7.666 1.00 0.00 H new ATOM 0 HZ PHE A 58 -4.124 -2.861 -9.292 1.00 0.00 H new ATOM 856 N VAL A 59 -4.239 -3.422 -1.169 1.00 0.00 N ATOM 857 CA VAL A 59 -4.478 -3.384 0.284 1.00 0.00 C ATOM 858 C VAL A 59 -5.864 -2.786 0.557 1.00 0.00 C ATOM 859 O VAL A 59 -6.051 -1.584 0.405 1.00 0.00 O ATOM 860 CB VAL A 59 -3.411 -2.505 0.963 1.00 0.00 C ATOM 861 CG1 VAL A 59 -3.721 -2.266 2.443 1.00 0.00 C ATOM 862 CG2 VAL A 59 -2.029 -3.147 0.913 1.00 0.00 C ATOM 0 H VAL A 59 -4.666 -2.634 -1.656 1.00 0.00 H new ATOM 0 HA VAL A 59 -4.425 -4.397 0.682 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.424 -1.566 0.409 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -2.943 -1.642 2.882 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -4.684 -1.765 2.537 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.757 -3.222 2.966 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -1.307 -2.494 1.403 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -2.056 -4.108 1.426 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -1.735 -3.298 -0.126 1.00 0.00 H new ATOM 872 N GLU A 60 -6.834 -3.597 0.972 1.00 0.00 N ATOM 873 CA GLU A 60 -8.075 -3.161 1.634 1.00 0.00 C ATOM 874 C GLU A 60 -7.758 -2.436 2.951 1.00 0.00 C ATOM 875 O GLU A 60 -7.534 -3.074 3.986 1.00 0.00 O ATOM 876 CB GLU A 60 -8.971 -4.380 1.942 1.00 0.00 C ATOM 877 CG GLU A 60 -9.828 -4.860 0.772 1.00 0.00 C ATOM 878 CD GLU A 60 -11.137 -4.050 0.702 1.00 0.00 C ATOM 879 OE1 GLU A 60 -11.073 -2.813 0.523 1.00 0.00 O ATOM 880 OE2 GLU A 60 -12.229 -4.642 0.867 1.00 0.00 O ATOM 0 H GLU A 60 -6.783 -4.609 0.856 1.00 0.00 H new ATOM 0 HA GLU A 60 -8.595 -2.480 0.960 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.338 -5.204 2.272 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -9.627 -4.129 2.775 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -9.275 -4.752 -0.161 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -10.054 -5.920 0.888 1.00 0.00 H new ATOM 887 N LEU A 61 -7.718 -1.101 2.935 1.00 0.00 N ATOM 888 CA LEU A 61 -7.574 -0.331 4.176 1.00 0.00 C ATOM 889 C LEU A 61 -8.812 -0.452 5.083 1.00 0.00 C ATOM 890 O LEU A 61 -9.858 -0.963 4.690 1.00 0.00 O ATOM 891 CB LEU A 61 -7.141 1.124 3.916 1.00 0.00 C ATOM 892 CG LEU A 61 -5.646 1.223 3.612 1.00 0.00 C ATOM 893 CD1 LEU A 61 -5.193 2.146 2.519 1.00 0.00 C ATOM 894 CD2 LEU A 61 -4.741 1.467 4.810 1.00 0.00 C ATOM 0 H LEU A 61 -7.782 -0.536 2.089 1.00 0.00 H new ATOM 0 HA LEU A 61 -6.755 -0.781 4.737 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -7.710 1.529 3.079 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -7.376 1.735 4.787 1.00 0.00 H new ATOM 0 HG LEU A 61 -5.530 0.204 3.242 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -4.108 2.100 2.430 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -5.647 1.843 1.576 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -5.495 3.166 2.756 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -3.704 1.519 4.478 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -5.017 2.407 5.289 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -4.853 0.650 5.523 1.00 0.00 H new ATOM 906 N GLY A 62 -8.684 -0.008 6.333 1.00 0.00 N ATOM 907 CA GLY A 62 -9.700 -0.227 7.369 1.00 0.00 C ATOM 908 C GLY A 62 -10.703 0.926 7.536 1.00 0.00 C ATOM 909 O GLY A 62 -11.673 0.802 8.287 1.00 0.00 O ATOM 0 H GLY A 62 -7.872 0.515 6.659 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -10.250 -1.138 7.133 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -9.198 -0.395 8.322 1.00 0.00 H new ATOM 913 N SER A 63 -10.527 1.990 6.750 1.00 0.00 N ATOM 914 CA SER A 63 -11.502 3.035 6.412 1.00 0.00 C ATOM 915 C SER A 63 -11.014 3.786 5.161 1.00 0.00 C ATOM 916 O SER A 63 -9.870 3.602 4.743 1.00 0.00 O ATOM 917 CB SER A 63 -11.673 3.991 7.596 1.00 0.00 C ATOM 918 OG SER A 63 -10.526 4.799 7.777 1.00 0.00 O ATOM 0 H SER A 63 -9.629 2.159 6.296 1.00 0.00 H new ATOM 0 HA SER A 63 -12.473 2.587 6.200 1.00 0.00 H new ATOM 0 HB2 SER A 63 -12.544 4.625 7.431 1.00 0.00 H new ATOM 0 HB3 SER A 63 -11.863 3.418 8.504 1.00 0.00 H new ATOM 0 HG SER A 63 -9.852 4.301 8.286 1.00 0.00 H new ATOM 924 N GLU A 64 -11.809 4.672 4.552 1.00 0.00 N ATOM 925 CA GLU A 64 -11.273 5.552 3.494 1.00 0.00 C ATOM 926 C GLU A 64 -10.394 6.679 4.055 1.00 0.00 C ATOM 927 O GLU A 64 -9.640 7.302 3.313 1.00 0.00 O ATOM 928 CB GLU A 64 -12.378 6.140 2.609 1.00 0.00 C ATOM 929 CG GLU A 64 -11.900 6.231 1.139 1.00 0.00 C ATOM 930 CD GLU A 64 -12.003 7.624 0.477 1.00 0.00 C ATOM 931 OE1 GLU A 64 -12.470 8.595 1.119 1.00 0.00 O ATOM 932 OE2 GLU A 64 -11.615 7.745 -0.710 1.00 0.00 O ATOM 0 H GLU A 64 -12.799 4.802 4.761 1.00 0.00 H new ATOM 0 HA GLU A 64 -10.645 4.911 2.875 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -13.271 5.518 2.670 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -12.654 7.131 2.971 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -10.860 5.906 1.095 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -12.480 5.525 0.545 1.00 0.00 H new ATOM 939 N ASP A 65 -10.445 6.980 5.351 1.00 0.00 N ATOM 940 CA ASP A 65 -9.451 7.839 5.978 1.00 0.00 C ATOM 941 C ASP A 65 -8.110 7.100 6.113 1.00 0.00 C ATOM 942 O ASP A 65 -7.071 7.716 5.914 1.00 0.00 O ATOM 943 CB ASP A 65 -10.009 8.335 7.312 1.00 0.00 C ATOM 944 CG ASP A 65 -11.162 9.349 7.146 1.00 0.00 C ATOM 945 OD1 ASP A 65 -11.351 9.913 6.038 1.00 0.00 O ATOM 946 OD2 ASP A 65 -11.884 9.594 8.143 1.00 0.00 O ATOM 0 H ASP A 65 -11.167 6.639 5.986 1.00 0.00 H new ATOM 0 HA ASP A 65 -9.246 8.712 5.358 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -10.364 7.482 7.891 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -9.206 8.798 7.886 1.00 0.00 H new ATOM 951 N ASP A 66 -8.106 5.777 6.307 1.00 0.00 N ATOM 952 CA ASP A 66 -6.935 4.914 6.076 1.00 0.00 C ATOM 953 C ASP A 66 -6.464 4.926 4.616 1.00 0.00 C ATOM 954 O ASP A 66 -5.255 5.017 4.401 1.00 0.00 O ATOM 955 CB ASP A 66 -7.169 3.512 6.643 1.00 0.00 C ATOM 956 CG ASP A 66 -7.276 3.512 8.169 1.00 0.00 C ATOM 957 OD1 ASP A 66 -6.217 3.527 8.836 1.00 0.00 O ATOM 958 OD2 ASP A 66 -8.410 3.426 8.692 1.00 0.00 O ATOM 0 H ASP A 66 -8.926 5.265 6.633 1.00 0.00 H new ATOM 0 HA ASP A 66 -6.097 5.336 6.631 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -8.083 3.098 6.217 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -6.351 2.858 6.339 1.00 0.00 H new ATOM 963 N VAL A 67 -7.349 4.961 3.608 1.00 0.00 N ATOM 964 CA VAL A 67 -6.913 5.162 2.216 1.00 0.00 C ATOM 965 C VAL A 67 -6.142 6.460 2.053 1.00 0.00 C ATOM 966 O VAL A 67 -5.039 6.471 1.519 1.00 0.00 O ATOM 967 CB VAL A 67 -8.032 5.059 1.176 1.00 0.00 C ATOM 968 CG1 VAL A 67 -8.896 3.822 1.361 1.00 0.00 C ATOM 969 CG2 VAL A 67 -8.542 6.296 0.425 1.00 0.00 C ATOM 0 H VAL A 67 -8.357 4.855 3.726 1.00 0.00 H new ATOM 0 HA VAL A 67 -6.245 4.325 2.012 1.00 0.00 H new ATOM 0 HB VAL A 67 -7.517 4.878 0.232 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -9.672 3.802 0.596 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -8.277 2.929 1.273 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -9.360 3.846 2.347 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -9.334 6.003 -0.264 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -8.932 7.020 1.140 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -7.722 6.745 -0.135 1.00 0.00 H new ATOM 979 N LYS A 68 -6.704 7.539 2.590 1.00 0.00 N ATOM 980 CA LYS A 68 -6.088 8.853 2.720 1.00 0.00 C ATOM 981 C LYS A 68 -4.746 8.824 3.462 1.00 0.00 C ATOM 982 O LYS A 68 -3.822 9.466 2.967 1.00 0.00 O ATOM 983 CB LYS A 68 -7.111 9.789 3.367 1.00 0.00 C ATOM 984 CG LYS A 68 -8.180 10.268 2.379 1.00 0.00 C ATOM 985 CD LYS A 68 -9.186 11.212 3.063 1.00 0.00 C ATOM 986 CE LYS A 68 -10.610 10.936 2.574 1.00 0.00 C ATOM 987 NZ LYS A 68 -11.170 9.732 3.225 1.00 0.00 N ATOM 0 H LYS A 68 -7.652 7.518 2.966 1.00 0.00 H new ATOM 0 HA LYS A 68 -5.826 9.227 1.730 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -7.594 9.275 4.198 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -6.594 10.653 3.784 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -7.704 10.783 1.545 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -8.707 9.409 1.964 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -9.136 11.082 4.144 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -8.919 12.248 2.854 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -11.244 11.797 2.786 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -10.607 10.801 1.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -11.985 9.389 2.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -10.443 8.990 3.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -11.477 9.970 4.190 1.00 0.00 H new ATOM 1001 N MET A 69 -4.564 8.044 4.543 1.00 0.00 N ATOM 1002 CA MET A 69 -3.245 7.825 5.157 1.00 0.00 C ATOM 1003 C MET A 69 -2.233 7.241 4.167 1.00 0.00 C ATOM 1004 O MET A 69 -1.069 7.644 4.169 1.00 0.00 O ATOM 1005 CB MET A 69 -3.329 6.889 6.368 1.00 0.00 C ATOM 1006 CG MET A 69 -4.230 7.404 7.486 1.00 0.00 C ATOM 1007 SD MET A 69 -3.912 9.069 8.130 1.00 0.00 S ATOM 1008 CE MET A 69 -5.419 9.246 9.127 1.00 0.00 C ATOM 0 H MET A 69 -5.324 7.551 5.012 1.00 0.00 H new ATOM 0 HA MET A 69 -2.906 8.810 5.477 1.00 0.00 H new ATOM 0 HB2 MET A 69 -3.695 5.917 6.039 1.00 0.00 H new ATOM 0 HB3 MET A 69 -2.326 6.734 6.765 1.00 0.00 H new ATOM 0 HG2 MET A 69 -5.259 7.375 7.127 1.00 0.00 H new ATOM 0 HG3 MET A 69 -4.163 6.704 8.319 1.00 0.00 H new ATOM 0 HE1 MET A 69 -5.419 10.220 9.616 1.00 0.00 H new ATOM 0 HE2 MET A 69 -6.294 9.163 8.482 1.00 0.00 H new ATOM 0 HE3 MET A 69 -5.450 8.461 9.882 1.00 0.00 H new ATOM 1018 N ALA A 70 -2.677 6.325 3.309 1.00 0.00 N ATOM 1019 CA ALA A 70 -1.856 5.756 2.247 1.00 0.00 C ATOM 1020 C ALA A 70 -1.576 6.736 1.090 1.00 0.00 C ATOM 1021 O ALA A 70 -0.440 6.834 0.624 1.00 0.00 O ATOM 1022 CB ALA A 70 -2.482 4.417 1.849 1.00 0.00 C ATOM 0 H ALA A 70 -3.627 5.954 3.333 1.00 0.00 H new ATOM 0 HA ALA A 70 -0.846 5.563 2.607 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -1.892 3.961 1.054 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -2.501 3.753 2.713 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -3.500 4.582 1.496 1.00 0.00 H new ATOM 1028 N LEU A 71 -2.557 7.553 0.698 1.00 0.00 N ATOM 1029 CA LEU A 71 -2.386 8.643 -0.265 1.00 0.00 C ATOM 1030 C LEU A 71 -1.415 9.744 0.190 1.00 0.00 C ATOM 1031 O LEU A 71 -0.799 10.371 -0.670 1.00 0.00 O ATOM 1032 CB LEU A 71 -3.726 9.293 -0.617 1.00 0.00 C ATOM 1033 CG LEU A 71 -4.828 8.385 -1.201 1.00 0.00 C ATOM 1034 CD1 LEU A 71 -5.779 9.255 -2.006 1.00 0.00 C ATOM 1035 CD2 LEU A 71 -4.360 7.238 -2.099 1.00 0.00 C ATOM 0 H LEU A 71 -3.512 7.473 1.049 1.00 0.00 H new ATOM 0 HA LEU A 71 -1.950 8.163 -1.141 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -4.120 9.761 0.285 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.534 10.092 -1.333 1.00 0.00 H new ATOM 0 HG LEU A 71 -5.289 7.904 -0.338 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -6.569 8.635 -2.430 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -6.220 10.010 -1.355 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -5.231 9.745 -2.811 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -5.224 6.673 -2.447 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -3.822 7.643 -2.956 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.700 6.580 -1.534 1.00 0.00 H new ATOM 1047 N LYS A 72 -1.203 9.964 1.501 1.00 0.00 N ATOM 1048 CA LYS A 72 -0.125 10.868 1.985 1.00 0.00 C ATOM 1049 C LYS A 72 1.260 10.535 1.401 1.00 0.00 C ATOM 1050 O LYS A 72 2.140 11.396 1.339 1.00 0.00 O ATOM 1051 CB LYS A 72 0.044 10.857 3.515 1.00 0.00 C ATOM 1052 CG LYS A 72 -1.243 10.978 4.323 1.00 0.00 C ATOM 1053 CD LYS A 72 -1.036 11.106 5.843 1.00 0.00 C ATOM 1054 CE LYS A 72 0.177 10.377 6.460 1.00 0.00 C ATOM 1055 NZ LYS A 72 0.078 8.894 6.432 1.00 0.00 N ATOM 0 H LYS A 72 -1.755 9.536 2.244 1.00 0.00 H new ATOM 0 HA LYS A 72 -0.461 11.847 1.644 1.00 0.00 H new ATOM 0 HB2 LYS A 72 0.545 9.932 3.800 1.00 0.00 H new ATOM 0 HB3 LYS A 72 0.706 11.677 3.795 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -1.797 11.848 3.971 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -1.863 10.104 4.126 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -0.949 12.166 6.083 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -1.936 10.740 6.337 1.00 0.00 H new ATOM 0 HE2 LYS A 72 1.078 10.680 5.926 1.00 0.00 H new ATOM 0 HE3 LYS A 72 0.294 10.702 7.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 1.033 8.483 6.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -0.414 8.563 7.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -0.454 8.597 5.589 1.00 0.00 H new ATOM 1069 N LYS A 73 1.445 9.267 1.017 1.00 0.00 N ATOM 1070 CA LYS A 73 2.703 8.621 0.626 1.00 0.00 C ATOM 1071 C LYS A 73 2.678 8.158 -0.832 1.00 0.00 C ATOM 1072 O LYS A 73 3.426 7.265 -1.207 1.00 0.00 O ATOM 1073 CB LYS A 73 2.963 7.435 1.577 1.00 0.00 C ATOM 1074 CG LYS A 73 2.891 7.714 3.086 1.00 0.00 C ATOM 1075 CD LYS A 73 4.133 8.349 3.729 1.00 0.00 C ATOM 1076 CE LYS A 73 5.104 7.239 4.165 1.00 0.00 C ATOM 1077 NZ LYS A 73 6.379 7.775 4.707 1.00 0.00 N ATOM 0 H LYS A 73 0.660 8.617 0.968 1.00 0.00 H new ATOM 0 HA LYS A 73 3.513 9.346 0.706 1.00 0.00 H new ATOM 0 HB2 LYS A 73 2.242 6.651 1.344 1.00 0.00 H new ATOM 0 HB3 LYS A 73 3.952 7.035 1.355 1.00 0.00 H new ATOM 0 HG2 LYS A 73 2.039 8.369 3.271 1.00 0.00 H new ATOM 0 HG3 LYS A 73 2.686 6.773 3.597 1.00 0.00 H new ATOM 0 HD2 LYS A 73 4.622 9.018 3.020 1.00 0.00 H new ATOM 0 HD3 LYS A 73 3.843 8.953 4.589 1.00 0.00 H new ATOM 0 HE2 LYS A 73 4.624 6.619 4.922 1.00 0.00 H new ATOM 0 HE3 LYS A 73 5.318 6.594 3.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 7.017 6.987 4.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 6.828 8.387 3.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 6.186 8.327 5.567 1.00 0.00 H new ATOM 1091 N ASP A 74 1.817 8.736 -1.666 1.00 0.00 N ATOM 1092 CA ASP A 74 1.480 8.236 -3.003 1.00 0.00 C ATOM 1093 C ASP A 74 2.580 8.111 -4.062 1.00 0.00 C ATOM 1094 O ASP A 74 2.252 7.709 -5.173 1.00 0.00 O ATOM 1095 CB ASP A 74 0.334 9.057 -3.594 1.00 0.00 C ATOM 1096 CG ASP A 74 0.762 10.499 -3.943 1.00 0.00 C ATOM 1097 OD1 ASP A 74 0.959 11.337 -3.034 1.00 0.00 O ATOM 1098 OD2 ASP A 74 0.930 10.791 -5.151 1.00 0.00 O ATOM 0 H ASP A 74 1.317 9.592 -1.426 1.00 0.00 H new ATOM 0 HA ASP A 74 1.222 7.199 -2.787 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -0.037 8.564 -4.492 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -0.492 9.088 -2.883 1.00 0.00 H new ATOM 1103 N ARG A 75 3.835 8.442 -3.750 1.00 0.00 N ATOM 1104 CA ARG A 75 5.047 8.277 -4.567 1.00 0.00 C ATOM 1105 C ARG A 75 6.326 8.347 -3.712 1.00 0.00 C ATOM 1106 O ARG A 75 7.359 8.882 -4.116 1.00 0.00 O ATOM 1107 CB ARG A 75 4.976 9.306 -5.723 1.00 0.00 C ATOM 1108 CG ARG A 75 4.601 8.618 -7.041 1.00 0.00 C ATOM 1109 CD ARG A 75 3.773 9.495 -7.996 1.00 0.00 C ATOM 1110 NE ARG A 75 2.387 9.691 -7.512 1.00 0.00 N ATOM 1111 CZ ARG A 75 1.249 9.328 -8.080 1.00 0.00 C ATOM 1112 NH1 ARG A 75 1.171 8.645 -9.184 1.00 0.00 N ATOM 1113 NH2 ARG A 75 0.131 9.668 -7.516 1.00 0.00 N ATOM 0 H ARG A 75 4.051 8.867 -2.848 1.00 0.00 H new ATOM 0 HA ARG A 75 5.095 7.282 -5.008 1.00 0.00 H new ATOM 0 HB2 ARG A 75 4.241 10.075 -5.487 1.00 0.00 H new ATOM 0 HB3 ARG A 75 5.938 9.807 -5.830 1.00 0.00 H new ATOM 0 HG2 ARG A 75 5.514 8.309 -7.549 1.00 0.00 H new ATOM 0 HG3 ARG A 75 4.038 7.712 -6.818 1.00 0.00 H new ATOM 0 HD2 ARG A 75 4.258 10.465 -8.109 1.00 0.00 H new ATOM 0 HD3 ARG A 75 3.750 9.033 -8.983 1.00 0.00 H new ATOM 0 HE ARG A 75 2.298 10.172 -6.617 1.00 0.00 H new ATOM 0 HH11 ARG A 75 2.022 8.356 -9.666 1.00 0.00 H new ATOM 0 HH12 ARG A 75 0.259 8.398 -9.568 1.00 0.00 H new ATOM 0 HH21 ARG A 75 0.140 10.206 -6.650 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -0.757 9.397 -7.939 1.00 0.00 H new ATOM 1127 N GLU A 76 6.228 7.827 -2.491 1.00 0.00 N ATOM 1128 CA GLU A 76 7.307 7.702 -1.507 1.00 0.00 C ATOM 1129 C GLU A 76 8.412 6.701 -1.914 1.00 0.00 C ATOM 1130 O GLU A 76 8.384 6.106 -2.987 1.00 0.00 O ATOM 1131 CB GLU A 76 6.671 7.228 -0.186 1.00 0.00 C ATOM 1132 CG GLU A 76 6.537 8.261 0.932 1.00 0.00 C ATOM 1133 CD GLU A 76 7.871 8.755 1.527 1.00 0.00 C ATOM 1134 OE1 GLU A 76 8.912 8.771 0.829 1.00 0.00 O ATOM 1135 OE2 GLU A 76 7.869 9.103 2.734 1.00 0.00 O ATOM 0 H GLU A 76 5.344 7.460 -2.139 1.00 0.00 H new ATOM 0 HA GLU A 76 7.792 8.674 -1.421 1.00 0.00 H new ATOM 0 HB2 GLU A 76 5.677 6.840 -0.409 1.00 0.00 H new ATOM 0 HB3 GLU A 76 7.261 6.394 0.193 1.00 0.00 H new ATOM 0 HG2 GLU A 76 5.988 9.120 0.548 1.00 0.00 H new ATOM 0 HG3 GLU A 76 5.936 7.831 1.733 1.00 0.00 H new ATOM 1142 N SER A 77 9.319 6.431 -0.975 1.00 0.00 N ATOM 1143 CA SER A 77 10.031 5.153 -0.807 1.00 0.00 C ATOM 1144 C SER A 77 9.736 4.523 0.571 1.00 0.00 C ATOM 1145 O SER A 77 9.256 5.208 1.479 1.00 0.00 O ATOM 1146 CB SER A 77 11.542 5.352 -1.004 1.00 0.00 C ATOM 1147 OG SER A 77 12.099 6.172 0.012 1.00 0.00 O ATOM 0 H SER A 77 9.593 7.123 -0.278 1.00 0.00 H new ATOM 0 HA SER A 77 9.669 4.463 -1.569 1.00 0.00 H new ATOM 0 HB2 SER A 77 12.040 4.382 -1.003 1.00 0.00 H new ATOM 0 HB3 SER A 77 11.726 5.804 -1.979 1.00 0.00 H new ATOM 0 HG SER A 77 13.061 6.276 -0.143 1.00 0.00 H new ATOM 1194 N ARG A 81 13.770 1.634 -2.667 1.00 0.00 N ATOM 1195 CA ARG A 81 12.741 1.448 -3.709 1.00 0.00 C ATOM 1196 C ARG A 81 11.474 2.238 -3.412 1.00 0.00 C ATOM 1197 O ARG A 81 11.163 2.537 -2.257 1.00 0.00 O ATOM 1198 CB ARG A 81 12.381 -0.043 -3.786 1.00 0.00 C ATOM 1199 CG ARG A 81 13.109 -0.838 -4.881 1.00 0.00 C ATOM 1200 CD ARG A 81 12.840 -0.329 -6.305 1.00 0.00 C ATOM 1201 NE ARG A 81 13.212 -1.343 -7.311 1.00 0.00 N ATOM 1202 CZ ARG A 81 12.455 -2.327 -7.770 1.00 0.00 C ATOM 1203 NH1 ARG A 81 11.204 -2.467 -7.437 1.00 0.00 N ATOM 1204 NH2 ARG A 81 12.950 -3.218 -8.578 1.00 0.00 N ATOM 0 HA ARG A 81 13.151 1.809 -4.652 1.00 0.00 H new ATOM 0 HB2 ARG A 81 12.597 -0.502 -2.822 1.00 0.00 H new ATOM 0 HB3 ARG A 81 11.307 -0.133 -3.948 1.00 0.00 H new ATOM 0 HG2 ARG A 81 14.181 -0.802 -4.690 1.00 0.00 H new ATOM 0 HG3 ARG A 81 12.809 -1.884 -4.817 1.00 0.00 H new ATOM 0 HD2 ARG A 81 11.785 -0.077 -6.411 1.00 0.00 H new ATOM 0 HD3 ARG A 81 13.406 0.586 -6.480 1.00 0.00 H new ATOM 0 HE ARG A 81 14.155 -1.278 -7.694 1.00 0.00 H new ATOM 0 HH11 ARG A 81 10.769 -1.802 -6.797 1.00 0.00 H new ATOM 0 HH12 ARG A 81 10.659 -3.241 -7.816 1.00 0.00 H new ATOM 0 HH21 ARG A 81 13.928 -3.161 -8.862 1.00 0.00 H new ATOM 0 HH22 ARG A 81 12.360 -3.973 -8.927 1.00 0.00 H new ATOM 1218 N TYR A 82 10.745 2.537 -4.480 1.00 0.00 N ATOM 1219 CA TYR A 82 9.627 3.481 -4.476 1.00 0.00 C ATOM 1220 C TYR A 82 8.275 2.819 -4.189 1.00 0.00 C ATOM 1221 O TYR A 82 8.066 1.616 -4.361 1.00 0.00 O ATOM 1222 CB TYR A 82 9.605 4.306 -5.776 1.00 0.00 C ATOM 1223 CG TYR A 82 10.650 5.412 -5.787 1.00 0.00 C ATOM 1224 CD1 TYR A 82 11.998 5.127 -6.090 1.00 0.00 C ATOM 1225 CD2 TYR A 82 10.279 6.727 -5.440 1.00 0.00 C ATOM 1226 CE1 TYR A 82 12.969 6.146 -6.021 1.00 0.00 C ATOM 1227 CE2 TYR A 82 11.246 7.746 -5.364 1.00 0.00 C ATOM 1228 CZ TYR A 82 12.598 7.458 -5.650 1.00 0.00 C ATOM 1229 OH TYR A 82 13.544 8.434 -5.570 1.00 0.00 O ATOM 0 H TYR A 82 10.916 2.122 -5.396 1.00 0.00 H new ATOM 0 HA TYR A 82 9.794 4.164 -3.643 1.00 0.00 H new ATOM 0 HB2 TYR A 82 9.774 3.643 -6.625 1.00 0.00 H new ATOM 0 HB3 TYR A 82 8.616 4.745 -5.906 1.00 0.00 H new ATOM 0 HD1 TYR A 82 12.286 4.126 -6.375 1.00 0.00 H new ATOM 0 HD2 TYR A 82 9.244 6.954 -5.231 1.00 0.00 H new ATOM 0 HE1 TYR A 82 14.000 5.923 -6.252 1.00 0.00 H new ATOM 0 HE2 TYR A 82 10.954 8.748 -5.087 1.00 0.00 H new ATOM 0 HH TYR A 82 13.122 9.277 -5.303 1.00 0.00 H new ATOM 1239 N ILE A 83 7.340 3.641 -3.727 1.00 0.00 N ATOM 1240 CA ILE A 83 6.035 3.222 -3.241 1.00 0.00 C ATOM 1241 C ILE A 83 4.986 4.228 -3.714 1.00 0.00 C ATOM 1242 O ILE A 83 4.539 5.112 -2.984 1.00 0.00 O ATOM 1243 CB ILE A 83 6.030 3.046 -1.710 1.00 0.00 C ATOM 1244 CG1 ILE A 83 7.281 2.404 -1.083 1.00 0.00 C ATOM 1245 CG2 ILE A 83 4.787 2.230 -1.357 1.00 0.00 C ATOM 1246 CD1 ILE A 83 7.474 0.905 -1.325 1.00 0.00 C ATOM 0 H ILE A 83 7.476 4.651 -3.680 1.00 0.00 H new ATOM 0 HA ILE A 83 5.790 2.243 -3.653 1.00 0.00 H new ATOM 0 HB ILE A 83 6.027 4.049 -1.284 1.00 0.00 H new ATOM 0 HG12 ILE A 83 8.159 2.927 -1.462 1.00 0.00 H new ATOM 0 HG13 ILE A 83 7.249 2.574 -0.007 1.00 0.00 H new ATOM 0 HG21 ILE A 83 4.744 2.081 -0.278 1.00 0.00 H new ATOM 0 HG22 ILE A 83 3.896 2.764 -1.686 1.00 0.00 H new ATOM 0 HG23 ILE A 83 4.834 1.262 -1.855 1.00 0.00 H new ATOM 0 HD11 ILE A 83 8.388 0.572 -0.834 1.00 0.00 H new ATOM 0 HD12 ILE A 83 6.623 0.358 -0.918 1.00 0.00 H new ATOM 0 HD13 ILE A 83 7.548 0.716 -2.396 1.00 0.00 H new ATOM 1258 N GLU A 84 4.630 4.134 -4.988 1.00 0.00 N ATOM 1259 CA GLU A 84 3.432 4.776 -5.508 1.00 0.00 C ATOM 1260 C GLU A 84 2.200 4.082 -4.924 1.00 0.00 C ATOM 1261 O GLU A 84 2.107 2.856 -4.960 1.00 0.00 O ATOM 1262 CB GLU A 84 3.500 4.694 -7.039 1.00 0.00 C ATOM 1263 CG GLU A 84 2.432 5.468 -7.790 1.00 0.00 C ATOM 1264 CD GLU A 84 2.827 5.589 -9.277 1.00 0.00 C ATOM 1265 OE1 GLU A 84 3.005 4.551 -9.955 1.00 0.00 O ATOM 1266 OE2 GLU A 84 3.006 6.723 -9.779 1.00 0.00 O ATOM 0 H GLU A 84 5.161 3.613 -5.686 1.00 0.00 H new ATOM 0 HA GLU A 84 3.363 5.826 -5.222 1.00 0.00 H new ATOM 0 HB2 GLU A 84 4.477 5.055 -7.360 1.00 0.00 H new ATOM 0 HB3 GLU A 84 3.435 3.646 -7.331 1.00 0.00 H new ATOM 0 HG2 GLU A 84 1.471 4.962 -7.699 1.00 0.00 H new ATOM 0 HG3 GLU A 84 2.313 6.460 -7.353 1.00 0.00 H new ATOM 1273 N VAL A 85 1.258 4.862 -4.391 1.00 0.00 N ATOM 1274 CA VAL A 85 -0.020 4.362 -3.846 1.00 0.00 C ATOM 1275 C VAL A 85 -1.154 4.956 -4.658 1.00 0.00 C ATOM 1276 O VAL A 85 -1.299 6.174 -4.767 1.00 0.00 O ATOM 1277 CB VAL A 85 -0.277 4.663 -2.349 1.00 0.00 C ATOM 1278 CG1 VAL A 85 -1.427 3.756 -1.880 1.00 0.00 C ATOM 1279 CG2 VAL A 85 0.942 4.410 -1.460 1.00 0.00 C ATOM 0 H VAL A 85 1.356 5.875 -4.321 1.00 0.00 H new ATOM 0 HA VAL A 85 0.037 3.276 -3.919 1.00 0.00 H new ATOM 0 HB VAL A 85 -0.517 5.722 -2.259 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -1.633 3.945 -0.826 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -2.320 3.968 -2.468 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -1.144 2.712 -2.013 1.00 0.00 H new ATOM 0 HG21 VAL A 85 0.692 4.641 -0.425 1.00 0.00 H new ATOM 0 HG22 VAL A 85 1.238 3.364 -1.537 1.00 0.00 H new ATOM 0 HG23 VAL A 85 1.767 5.045 -1.784 1.00 0.00 H new ATOM 1289 N PHE A 86 -1.979 4.073 -5.200 1.00 0.00 N ATOM 1290 CA PHE A 86 -3.212 4.425 -5.906 1.00 0.00 C ATOM 1291 C PHE A 86 -4.406 4.009 -5.073 1.00 0.00 C ATOM 1292 O PHE A 86 -4.371 2.986 -4.405 1.00 0.00 O ATOM 1293 CB PHE A 86 -3.215 3.597 -7.189 1.00 0.00 C ATOM 1294 CG PHE A 86 -2.247 3.973 -8.290 1.00 0.00 C ATOM 1295 CD1 PHE A 86 -0.942 3.440 -8.270 1.00 0.00 C ATOM 1296 CD2 PHE A 86 -2.654 4.783 -9.365 1.00 0.00 C ATOM 1297 CE1 PHE A 86 -0.051 3.708 -9.322 1.00 0.00 C ATOM 1298 CE2 PHE A 86 -1.757 5.059 -10.414 1.00 0.00 C ATOM 1299 CZ PHE A 86 -0.457 4.521 -10.394 1.00 0.00 C ATOM 0 H PHE A 86 -1.810 3.068 -5.163 1.00 0.00 H new ATOM 0 HA PHE A 86 -3.264 5.496 -6.101 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -3.020 2.560 -6.915 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -4.222 3.633 -7.605 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -0.626 2.823 -7.442 1.00 0.00 H new ATOM 0 HD2 PHE A 86 -3.653 5.193 -9.386 1.00 0.00 H new ATOM 0 HE1 PHE A 86 0.945 3.290 -9.307 1.00 0.00 H new ATOM 0 HE2 PHE A 86 -2.068 5.686 -11.237 1.00 0.00 H new ATOM 0 HZ PHE A 86 0.228 4.733 -11.202 1.00 0.00 H new ATOM 1309 N LYS A 87 -5.501 4.746 -5.183 1.00 0.00 N ATOM 1310 CA LYS A 87 -6.823 4.295 -4.758 1.00 0.00 C ATOM 1311 C LYS A 87 -7.384 3.324 -5.802 1.00 0.00 C ATOM 1312 O LYS A 87 -7.052 3.418 -6.988 1.00 0.00 O ATOM 1313 CB LYS A 87 -7.701 5.527 -4.541 1.00 0.00 C ATOM 1314 CG LYS A 87 -9.000 5.113 -3.835 1.00 0.00 C ATOM 1315 CD LYS A 87 -9.726 6.292 -3.187 1.00 0.00 C ATOM 1316 CE LYS A 87 -10.655 7.030 -4.153 1.00 0.00 C ATOM 1317 NZ LYS A 87 -11.367 8.132 -3.455 1.00 0.00 N ATOM 0 H LYS A 87 -5.499 5.688 -5.575 1.00 0.00 H new ATOM 0 HA LYS A 87 -6.783 3.749 -3.816 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -7.168 6.265 -3.942 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -7.929 5.997 -5.498 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -9.664 4.636 -4.556 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -8.772 4.369 -3.072 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -10.307 5.931 -2.338 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -8.989 6.993 -2.794 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -10.078 7.433 -4.985 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -11.378 6.332 -4.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -12.288 8.294 -3.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -11.514 7.874 -2.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -10.798 9.001 -3.507 1.00 0.00 H new ATOM 1331 N SER A 88 -8.158 2.341 -5.360 1.00 0.00 N ATOM 1332 CA SER A 88 -8.395 1.099 -6.093 1.00 0.00 C ATOM 1333 C SER A 88 -9.725 0.470 -5.664 1.00 0.00 C ATOM 1334 O SER A 88 -10.408 0.994 -4.778 1.00 0.00 O ATOM 1335 CB SER A 88 -7.190 0.187 -5.824 1.00 0.00 C ATOM 1336 OG SER A 88 -6.138 0.535 -6.701 1.00 0.00 O ATOM 0 H SER A 88 -8.648 2.383 -4.467 1.00 0.00 H new ATOM 0 HA SER A 88 -8.484 1.273 -7.165 1.00 0.00 H new ATOM 0 HB2 SER A 88 -6.865 0.290 -4.789 1.00 0.00 H new ATOM 0 HB3 SER A 88 -7.469 -0.857 -5.968 1.00 0.00 H new ATOM 0 HG SER A 88 -6.212 0.010 -7.525 1.00 0.00 H new ATOM 1342 N HIS A 89 -10.125 -0.638 -6.296 1.00 0.00 N ATOM 1343 CA HIS A 89 -11.440 -1.256 -6.078 1.00 0.00 C ATOM 1344 C HIS A 89 -11.311 -2.769 -5.855 1.00 0.00 C ATOM 1345 O HIS A 89 -10.507 -3.428 -6.520 1.00 0.00 O ATOM 1346 CB HIS A 89 -12.358 -0.986 -7.289 1.00 0.00 C ATOM 1347 CG HIS A 89 -12.431 0.449 -7.757 1.00 0.00 C ATOM 1348 ND1 HIS A 89 -12.356 1.583 -6.976 1.00 0.00 N ATOM 1349 CD2 HIS A 89 -12.567 0.867 -9.054 1.00 0.00 C ATOM 1350 CE1 HIS A 89 -12.418 2.655 -7.783 1.00 0.00 C ATOM 1351 NE2 HIS A 89 -12.552 2.269 -9.065 1.00 0.00 N ATOM 0 H HIS A 89 -9.546 -1.133 -6.974 1.00 0.00 H new ATOM 0 HA HIS A 89 -11.877 -0.813 -5.183 1.00 0.00 H new ATOM 0 HB2 HIS A 89 -12.019 -1.602 -8.122 1.00 0.00 H new ATOM 0 HB3 HIS A 89 -13.366 -1.317 -7.037 1.00 0.00 H new ATOM 0 HD1 HIS A 89 -12.268 1.604 -5.960 1.00 0.00 H new ATOM 0 HD2 HIS A 89 -12.668 0.228 -9.918 1.00 0.00 H new ATOM 0 HE1 HIS A 89 -12.367 3.681 -7.450 1.00 0.00 H new ATOM 1359 N ARG A 90 -12.115 -3.333 -4.947 1.00 0.00 N ATOM 1360 CA ARG A 90 -12.091 -4.762 -4.564 1.00 0.00 C ATOM 1361 C ARG A 90 -12.348 -5.700 -5.749 1.00 0.00 C ATOM 1362 O ARG A 90 -11.760 -6.778 -5.827 1.00 0.00 O ATOM 1363 CB ARG A 90 -13.114 -4.992 -3.426 1.00 0.00 C ATOM 1364 CG ARG A 90 -12.568 -5.813 -2.246 1.00 0.00 C ATOM 1365 CD ARG A 90 -12.274 -7.289 -2.543 1.00 0.00 C ATOM 1366 NE ARG A 90 -13.507 -8.092 -2.682 1.00 0.00 N ATOM 1367 CZ ARG A 90 -13.823 -8.929 -3.655 1.00 0.00 C ATOM 1368 NH1 ARG A 90 -13.144 -9.016 -4.761 1.00 0.00 N ATOM 1369 NH2 ARG A 90 -14.855 -9.714 -3.535 1.00 0.00 N ATOM 0 H ARG A 90 -12.822 -2.800 -4.441 1.00 0.00 H new ATOM 0 HA ARG A 90 -11.088 -5.006 -4.212 1.00 0.00 H new ATOM 0 HB2 ARG A 90 -13.452 -4.024 -3.055 1.00 0.00 H new ATOM 0 HB3 ARG A 90 -13.987 -5.500 -3.835 1.00 0.00 H new ATOM 0 HG2 ARG A 90 -11.650 -5.342 -1.894 1.00 0.00 H new ATOM 0 HG3 ARG A 90 -13.287 -5.762 -1.428 1.00 0.00 H new ATOM 0 HD2 ARG A 90 -11.690 -7.363 -3.460 1.00 0.00 H new ATOM 0 HD3 ARG A 90 -11.662 -7.703 -1.742 1.00 0.00 H new ATOM 0 HE ARG A 90 -14.197 -7.988 -1.938 1.00 0.00 H new ATOM 0 HH11 ARG A 90 -12.328 -8.422 -4.906 1.00 0.00 H new ATOM 0 HH12 ARG A 90 -13.428 -9.678 -5.483 1.00 0.00 H new ATOM 0 HH21 ARG A 90 -15.423 -9.684 -2.688 1.00 0.00 H new ATOM 0 HH22 ARG A 90 -15.096 -10.359 -4.288 1.00 0.00 H new ATOM 1383 N THR A 91 -13.207 -5.283 -6.673 1.00 0.00 N ATOM 1384 CA THR A 91 -13.626 -6.035 -7.866 1.00 0.00 C ATOM 1385 C THR A 91 -12.498 -6.176 -8.892 1.00 0.00 C ATOM 1386 O THR A 91 -12.204 -7.284 -9.340 1.00 0.00 O ATOM 1387 CB THR A 91 -14.829 -5.328 -8.519 1.00 0.00 C ATOM 1388 OG1 THR A 91 -15.881 -5.185 -7.589 1.00 0.00 O ATOM 1389 CG2 THR A 91 -15.389 -6.074 -9.728 1.00 0.00 C ATOM 0 H THR A 91 -13.655 -4.369 -6.614 1.00 0.00 H new ATOM 0 HA THR A 91 -13.901 -7.039 -7.542 1.00 0.00 H new ATOM 0 HB THR A 91 -14.451 -4.361 -8.851 1.00 0.00 H new ATOM 0 HG1 THR A 91 -16.637 -4.733 -8.018 1.00 0.00 H new ATOM 0 HG21 THR A 91 -16.234 -5.520 -10.138 1.00 0.00 H new ATOM 0 HG22 THR A 91 -14.614 -6.169 -10.488 1.00 0.00 H new ATOM 0 HG23 THR A 91 -15.720 -7.066 -9.422 1.00 0.00 H new ATOM 1397 N GLU A 92 -11.828 -5.076 -9.256 1.00 0.00 N ATOM 1398 CA GLU A 92 -10.687 -5.103 -10.187 1.00 0.00 C ATOM 1399 C GLU A 92 -9.456 -5.758 -9.539 1.00 0.00 C ATOM 1400 O GLU A 92 -8.746 -6.524 -10.186 1.00 0.00 O ATOM 1401 CB GLU A 92 -10.366 -3.666 -10.637 1.00 0.00 C ATOM 1402 CG GLU A 92 -9.461 -3.628 -11.879 1.00 0.00 C ATOM 1403 CD GLU A 92 -8.996 -2.210 -12.280 1.00 0.00 C ATOM 1404 OE1 GLU A 92 -9.617 -1.197 -11.873 1.00 0.00 O ATOM 1405 OE2 GLU A 92 -8.003 -2.101 -13.041 1.00 0.00 O ATOM 0 H GLU A 92 -12.059 -4.143 -8.916 1.00 0.00 H new ATOM 0 HA GLU A 92 -10.955 -5.703 -11.056 1.00 0.00 H new ATOM 0 HB2 GLU A 92 -11.296 -3.140 -10.852 1.00 0.00 H new ATOM 0 HB3 GLU A 92 -9.880 -3.133 -9.820 1.00 0.00 H new ATOM 0 HG2 GLU A 92 -8.583 -4.247 -11.694 1.00 0.00 H new ATOM 0 HG3 GLU A 92 -9.995 -4.074 -12.718 1.00 0.00 H new ATOM 1412 N MET A 93 -9.244 -5.532 -8.239 1.00 0.00 N ATOM 1413 CA MET A 93 -8.174 -6.157 -7.458 1.00 0.00 C ATOM 1414 C MET A 93 -8.173 -7.694 -7.540 1.00 0.00 C ATOM 1415 O MET A 93 -7.131 -8.344 -7.602 1.00 0.00 O ATOM 1416 CB MET A 93 -8.333 -5.713 -6.011 1.00 0.00 C ATOM 1417 CG MET A 93 -7.190 -6.228 -5.146 1.00 0.00 C ATOM 1418 SD MET A 93 -7.625 -7.639 -4.099 1.00 0.00 S ATOM 1419 CE MET A 93 -8.737 -6.797 -2.940 1.00 0.00 C ATOM 0 H MET A 93 -9.823 -4.897 -7.690 1.00 0.00 H new ATOM 0 HA MET A 93 -7.219 -5.836 -7.875 1.00 0.00 H new ATOM 0 HB2 MET A 93 -8.366 -4.625 -5.964 1.00 0.00 H new ATOM 0 HB3 MET A 93 -9.282 -6.078 -5.618 1.00 0.00 H new ATOM 0 HG2 MET A 93 -6.360 -6.513 -5.793 1.00 0.00 H new ATOM 0 HG3 MET A 93 -6.835 -5.416 -4.512 1.00 0.00 H new ATOM 0 HE1 MET A 93 -9.013 -7.482 -2.138 1.00 0.00 H new ATOM 0 HE2 MET A 93 -8.232 -5.928 -2.518 1.00 0.00 H new ATOM 0 HE3 MET A 93 -9.635 -6.475 -3.467 1.00 0.00 H new ATOM 1429 N ASP A 94 -9.362 -8.283 -7.586 1.00 0.00 N ATOM 1430 CA ASP A 94 -9.532 -9.732 -7.729 1.00 0.00 C ATOM 1431 C ASP A 94 -8.969 -10.267 -9.055 1.00 0.00 C ATOM 1432 O ASP A 94 -8.404 -11.357 -9.101 1.00 0.00 O ATOM 1433 CB ASP A 94 -11.022 -10.075 -7.646 1.00 0.00 C ATOM 1434 CG ASP A 94 -11.253 -11.593 -7.591 1.00 0.00 C ATOM 1435 OD1 ASP A 94 -10.754 -12.259 -6.655 1.00 0.00 O ATOM 1436 OD2 ASP A 94 -11.907 -12.147 -8.506 1.00 0.00 O ATOM 0 H ASP A 94 -10.242 -7.771 -7.525 1.00 0.00 H new ATOM 0 HA ASP A 94 -8.974 -10.205 -6.921 1.00 0.00 H new ATOM 0 HB2 ASP A 94 -11.454 -9.609 -6.761 1.00 0.00 H new ATOM 0 HB3 ASP A 94 -11.540 -9.659 -8.510 1.00 0.00 H new ATOM 1441 N TRP A 95 -9.114 -9.484 -10.126 1.00 0.00 N ATOM 1442 CA TRP A 95 -8.562 -9.745 -11.458 1.00 0.00 C ATOM 1443 C TRP A 95 -7.037 -9.586 -11.457 1.00 0.00 C ATOM 1444 O TRP A 95 -6.318 -10.502 -11.861 1.00 0.00 O ATOM 1445 CB TRP A 95 -9.265 -8.813 -12.475 1.00 0.00 C ATOM 1446 CG TRP A 95 -8.447 -8.076 -13.506 1.00 0.00 C ATOM 1447 CD1 TRP A 95 -8.533 -6.744 -13.715 1.00 0.00 C ATOM 1448 CD2 TRP A 95 -7.464 -8.555 -14.486 1.00 0.00 C ATOM 1449 NE1 TRP A 95 -7.681 -6.359 -14.729 1.00 0.00 N ATOM 1450 CE2 TRP A 95 -6.993 -7.435 -15.241 1.00 0.00 C ATOM 1451 CE3 TRP A 95 -6.911 -9.812 -14.818 1.00 0.00 C ATOM 1452 CZ2 TRP A 95 -6.035 -7.554 -16.258 1.00 0.00 C ATOM 1453 CZ3 TRP A 95 -5.962 -9.948 -15.851 1.00 0.00 C ATOM 1454 CH2 TRP A 95 -5.520 -8.823 -16.569 1.00 0.00 C ATOM 0 H TRP A 95 -9.642 -8.612 -10.087 1.00 0.00 H new ATOM 0 HA TRP A 95 -8.753 -10.777 -11.753 1.00 0.00 H new ATOM 0 HB2 TRP A 95 -10.000 -9.413 -13.011 1.00 0.00 H new ATOM 0 HB3 TRP A 95 -9.818 -8.067 -11.904 1.00 0.00 H new ATOM 0 HD1 TRP A 95 -9.178 -6.075 -13.165 1.00 0.00 H new ATOM 0 HE1 TRP A 95 -7.575 -5.399 -15.057 1.00 0.00 H new ATOM 0 HE3 TRP A 95 -7.222 -10.688 -14.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 -5.697 -6.680 -16.796 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 -5.571 -10.925 -16.093 1.00 0.00 H new ATOM 0 HH2 TRP A 95 -4.788 -8.934 -17.356 1.00 0.00 H new ATOM 1465 N VAL A 96 -6.518 -8.449 -10.988 1.00 0.00 N ATOM 1466 CA VAL A 96 -5.112 -8.073 -11.224 1.00 0.00 C ATOM 1467 C VAL A 96 -4.092 -8.938 -10.473 1.00 0.00 C ATOM 1468 O VAL A 96 -2.955 -9.082 -10.918 1.00 0.00 O ATOM 1469 CB VAL A 96 -4.861 -6.592 -10.907 1.00 0.00 C ATOM 1470 CG1 VAL A 96 -5.755 -5.672 -11.734 1.00 0.00 C ATOM 1471 CG2 VAL A 96 -5.083 -6.291 -9.429 1.00 0.00 C ATOM 0 H VAL A 96 -7.046 -7.769 -10.442 1.00 0.00 H new ATOM 0 HA VAL A 96 -4.957 -8.254 -12.288 1.00 0.00 H new ATOM 0 HB VAL A 96 -3.819 -6.401 -11.164 1.00 0.00 H new ATOM 0 HG11 VAL A 96 -5.544 -4.634 -11.478 1.00 0.00 H new ATOM 0 HG12 VAL A 96 -5.559 -5.831 -12.794 1.00 0.00 H new ATOM 0 HG13 VAL A 96 -6.801 -5.893 -11.521 1.00 0.00 H new ATOM 0 HG21 VAL A 96 -4.896 -5.234 -9.241 1.00 0.00 H new ATOM 0 HG22 VAL A 96 -6.111 -6.532 -9.159 1.00 0.00 H new ATOM 0 HG23 VAL A 96 -4.400 -6.892 -8.829 1.00 0.00 H new ATOM 1481 N LEU A 97 -4.485 -9.563 -9.363 1.00 0.00 N ATOM 1482 CA LEU A 97 -3.719 -10.576 -8.637 1.00 0.00 C ATOM 1483 C LEU A 97 -3.634 -11.941 -9.355 1.00 0.00 C ATOM 1484 O LEU A 97 -2.889 -12.810 -8.899 1.00 0.00 O ATOM 1485 CB LEU A 97 -4.414 -10.735 -7.272 1.00 0.00 C ATOM 1486 CG LEU A 97 -3.951 -9.739 -6.195 1.00 0.00 C ATOM 1487 CD1 LEU A 97 -3.822 -8.270 -6.595 1.00 0.00 C ATOM 1488 CD2 LEU A 97 -4.920 -9.834 -5.017 1.00 0.00 C ATOM 0 H LEU A 97 -5.386 -9.368 -8.926 1.00 0.00 H new ATOM 0 HA LEU A 97 -2.684 -10.245 -8.553 1.00 0.00 H new ATOM 0 HB2 LEU A 97 -5.489 -10.624 -7.412 1.00 0.00 H new ATOM 0 HB3 LEU A 97 -4.243 -11.748 -6.908 1.00 0.00 H new ATOM 0 HG LEU A 97 -2.929 -10.041 -5.965 1.00 0.00 H new ATOM 0 HD11 LEU A 97 -3.488 -7.687 -5.737 1.00 0.00 H new ATOM 0 HD12 LEU A 97 -3.096 -8.175 -7.403 1.00 0.00 H new ATOM 0 HD13 LEU A 97 -4.790 -7.898 -6.931 1.00 0.00 H new ATOM 0 HD21 LEU A 97 -4.614 -9.137 -4.237 1.00 0.00 H new ATOM 0 HD22 LEU A 97 -5.927 -9.584 -5.353 1.00 0.00 H new ATOM 0 HD23 LEU A 97 -4.911 -10.849 -4.620 1.00 0.00 H new