USER MOD reduce.3.24.130724 H: found=0, std=0, add=519, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 512 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 40 THR OG1 : rot 170:sc= -2.62! USER MOD Set 1.2: A 77 ASN : amide:sc= -13.2! C(o=-16!,f=-22!) USER MOD Set 2.1: A 37 CYS SG : rot -172:sc= -1.67 USER MOD Set 2.2: A 39 HIS : no HD1:sc= -1.11 K(o=-6.1,f=-6.9) USER MOD Set 2.3: A 59 CYS SG : rot -154:sc= -1.02 USER MOD Set 2.4: A 62 CYS SG : rot -121:sc= -2.27 USER MOD Set 3.1: A 18 CYS SG : rot 162:sc= -1.76! USER MOD Set 3.2: A 21 CYS SG : rot -46:sc= -0.453! USER MOD Set 3.3: A 42 CYS SG : rot -124:sc= 0.123! USER MOD Set 3.4: A 44 GLN : amide:sc= -2.36! K(o=-5.7!,f=-4.7) USER MOD Set 3.5: A 45 CYS SG : rot 84:sc= -1.26 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -12:sc= -0.122! USER MOD Single : A 29 GLN : amide:sc= -6.77! K(o=-6.8!,f=-4.9) USER MOD Single : A 33 LYS NZ :NH3+ -112:sc= -0.0515 (180deg=-1.81!) USER MOD Single : A 36 HIS : no HE2:sc= -3.37! K(o=-3.4!,f=-2.4) USER MOD Single : A 48 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0161) USER MOD Single : A 63 SER OG : rot -57:sc= 0.00147 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 THR OG1 : rot 68:sc= -1.92! USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 GLN : amide:sc= -0.659 K(o=-0.66,f=0) USER MOD Single : A 75 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 179 N VAL A 15 -5.979 -6.033 -4.909 1.00 0.00 N ATOM 180 CA VAL A 15 -5.566 -5.847 -3.523 1.00 0.00 C ATOM 181 C VAL A 15 -6.123 -4.546 -2.955 1.00 0.00 C ATOM 182 O VAL A 15 -5.475 -3.883 -2.144 1.00 0.00 O ATOM 183 CB VAL A 15 -4.032 -5.837 -3.391 1.00 0.00 C ATOM 184 CG1 VAL A 15 -3.447 -7.162 -3.854 1.00 0.00 C ATOM 185 CG2 VAL A 15 -3.437 -4.679 -4.178 1.00 0.00 C ATOM 0 HA VAL A 15 -5.966 -6.688 -2.957 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.777 -5.702 -2.340 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.362 -7.136 -3.753 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.849 -7.970 -3.243 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.710 -7.331 -4.898 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.352 -4.687 -4.073 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -3.701 -4.781 -5.231 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.831 -3.738 -3.795 1.00 0.00 H new ATOM 195 N LEU A 16 -7.328 -4.187 -3.384 1.00 0.00 N ATOM 196 CA LEU A 16 -7.973 -2.965 -2.917 1.00 0.00 C ATOM 197 C LEU A 16 -7.698 -2.736 -1.435 1.00 0.00 C ATOM 198 O LEU A 16 -7.676 -1.598 -0.967 1.00 0.00 O ATOM 199 CB LEU A 16 -9.482 -3.037 -3.162 1.00 0.00 C ATOM 200 CG LEU A 16 -9.915 -3.320 -4.601 1.00 0.00 C ATOM 201 CD1 LEU A 16 -11.366 -3.774 -4.641 1.00 0.00 C ATOM 202 CD2 LEU A 16 -9.716 -2.088 -5.471 1.00 0.00 C ATOM 0 H LEU A 16 -7.878 -4.725 -4.054 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.559 -2.127 -3.478 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -9.898 -3.813 -2.519 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.926 -2.092 -2.849 1.00 0.00 H new ATOM 0 HG LEU A 16 -9.292 -4.123 -4.996 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -11.657 -3.971 -5.673 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.479 -4.684 -4.052 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -12.003 -2.993 -4.227 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -10.030 -2.309 -6.491 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -10.313 -1.265 -5.078 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.663 -1.807 -5.468 1.00 0.00 H new ATOM 214 N GLU A 17 -7.485 -3.824 -0.702 1.00 0.00 N ATOM 215 CA GLU A 17 -7.209 -3.741 0.727 1.00 0.00 C ATOM 216 C GLU A 17 -5.729 -3.977 1.010 1.00 0.00 C ATOM 217 O GLU A 17 -5.004 -4.520 0.176 1.00 0.00 O ATOM 218 CB GLU A 17 -8.055 -4.760 1.493 1.00 0.00 C ATOM 219 CG GLU A 17 -9.382 -4.204 1.984 1.00 0.00 C ATOM 220 CD GLU A 17 -10.469 -5.259 2.047 1.00 0.00 C ATOM 221 OE1 GLU A 17 -10.378 -6.153 2.914 1.00 0.00 O ATOM 222 OE2 GLU A 17 -11.410 -5.191 1.229 1.00 0.00 O ATOM 0 H GLU A 17 -7.498 -4.773 -1.074 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.470 -2.737 1.063 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.246 -5.618 0.849 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.485 -5.124 2.348 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.245 -3.769 2.974 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -9.701 -3.398 1.323 1.00 0.00 H new ATOM 229 N CYS A 18 -5.285 -3.565 2.193 1.00 0.00 N ATOM 230 CA CYS A 18 -3.892 -3.730 2.588 1.00 0.00 C ATOM 231 C CYS A 18 -3.585 -5.192 2.902 1.00 0.00 C ATOM 232 O CYS A 18 -4.344 -5.879 3.585 1.00 0.00 O ATOM 233 CB CYS A 18 -3.578 -2.859 3.806 1.00 0.00 C ATOM 234 SG CYS A 18 -1.846 -2.955 4.363 1.00 0.00 S ATOM 0 H CYS A 18 -5.871 -3.114 2.895 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.265 -3.416 1.754 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.815 -1.822 3.568 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.230 -3.155 4.628 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.575 -1.931 5.117 1.00 0.00 H new ATOM 239 N PRO A 19 -2.444 -5.679 2.392 1.00 0.00 N ATOM 240 CA PRO A 19 -2.009 -7.063 2.605 1.00 0.00 C ATOM 241 C PRO A 19 -1.590 -7.323 4.048 1.00 0.00 C ATOM 242 O PRO A 19 -1.216 -8.441 4.403 1.00 0.00 O ATOM 243 CB PRO A 19 -0.809 -7.206 1.666 1.00 0.00 C ATOM 244 CG PRO A 19 -0.289 -5.820 1.501 1.00 0.00 C ATOM 245 CD PRO A 19 -1.490 -4.917 1.569 1.00 0.00 C ATOM 0 HA PRO A 19 -2.809 -7.777 2.408 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.051 -7.865 2.090 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -1.105 -7.634 0.708 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.428 -5.576 2.285 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.230 -5.708 0.549 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -1.245 -3.957 2.023 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -1.892 -4.708 0.578 1.00 0.00 H new ATOM 253 N ILE A 20 -1.657 -6.285 4.875 1.00 0.00 N ATOM 254 CA ILE A 20 -1.286 -6.404 6.280 1.00 0.00 C ATOM 255 C ILE A 20 -2.512 -6.313 7.182 1.00 0.00 C ATOM 256 O ILE A 20 -2.972 -7.317 7.726 1.00 0.00 O ATOM 257 CB ILE A 20 -0.279 -5.313 6.690 1.00 0.00 C ATOM 258 CG1 ILE A 20 0.951 -5.356 5.781 1.00 0.00 C ATOM 259 CG2 ILE A 20 0.126 -5.486 8.146 1.00 0.00 C ATOM 260 CD1 ILE A 20 1.951 -4.257 6.065 1.00 0.00 C ATOM 0 H ILE A 20 -1.964 -5.353 4.597 1.00 0.00 H new ATOM 0 HA ILE A 20 -0.820 -7.382 6.402 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.756 -4.339 6.579 1.00 0.00 H new ATOM 0 HG12 ILE A 20 1.443 -6.322 5.894 1.00 0.00 H new ATOM 0 HG13 ILE A 20 0.628 -5.283 4.743 1.00 0.00 H new ATOM 0 HG21 ILE A 20 0.838 -4.708 8.421 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.757 -5.411 8.781 1.00 0.00 H new ATOM 0 HG23 ILE A 20 0.588 -6.464 8.281 1.00 0.00 H new ATOM 0 HD11 ILE A 20 2.797 -4.349 5.383 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.475 -3.287 5.923 1.00 0.00 H new ATOM 0 HD13 ILE A 20 2.303 -4.342 7.093 1.00 0.00 H new ATOM 272 N CYS A 21 -3.039 -5.103 7.334 1.00 0.00 N ATOM 273 CA CYS A 21 -4.214 -4.879 8.169 1.00 0.00 C ATOM 274 C CYS A 21 -5.474 -5.400 7.484 1.00 0.00 C ATOM 275 O CYS A 21 -6.433 -5.796 8.146 1.00 0.00 O ATOM 276 CB CYS A 21 -4.368 -3.389 8.480 1.00 0.00 C ATOM 277 SG CYS A 21 -4.191 -2.304 7.028 1.00 0.00 S ATOM 0 H CYS A 21 -2.671 -4.262 6.890 1.00 0.00 H new ATOM 0 HA CYS A 21 -4.076 -5.425 9.102 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -5.348 -3.222 8.928 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.624 -3.106 9.225 1.00 0.00 H new ATOM 0 HG CYS A 21 -3.154 -2.671 6.336 1.00 0.00 H new ATOM 282 N MET A 22 -5.464 -5.395 6.155 1.00 0.00 N ATOM 283 CA MET A 22 -6.606 -5.869 5.381 1.00 0.00 C ATOM 284 C MET A 22 -7.790 -4.918 5.523 1.00 0.00 C ATOM 285 O MET A 22 -8.925 -5.352 5.721 1.00 0.00 O ATOM 286 CB MET A 22 -7.008 -7.274 5.832 1.00 0.00 C ATOM 287 CG MET A 22 -5.850 -8.259 5.858 1.00 0.00 C ATOM 288 SD MET A 22 -6.373 -9.954 5.538 1.00 0.00 S ATOM 289 CE MET A 22 -6.104 -10.063 3.771 1.00 0.00 C ATOM 0 H MET A 22 -4.679 -5.068 5.592 1.00 0.00 H new ATOM 0 HA MET A 22 -6.313 -5.903 4.332 1.00 0.00 H new ATOM 0 HB2 MET A 22 -7.447 -7.215 6.828 1.00 0.00 H new ATOM 0 HB3 MET A 22 -7.782 -7.653 5.165 1.00 0.00 H new ATOM 0 HG2 MET A 22 -5.111 -7.964 5.113 1.00 0.00 H new ATOM 0 HG3 MET A 22 -5.360 -8.212 6.830 1.00 0.00 H new ATOM 0 HE1 MET A 22 -6.383 -11.057 3.421 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.714 -9.316 3.263 1.00 0.00 H new ATOM 0 HE3 MET A 22 -5.052 -9.883 3.551 1.00 0.00 H new ATOM 299 N GLU A 23 -7.518 -3.621 5.420 1.00 0.00 N ATOM 300 CA GLU A 23 -8.563 -2.610 5.538 1.00 0.00 C ATOM 301 C GLU A 23 -8.673 -1.790 4.256 1.00 0.00 C ATOM 302 O GLU A 23 -7.671 -1.321 3.718 1.00 0.00 O ATOM 303 CB GLU A 23 -8.278 -1.687 6.725 1.00 0.00 C ATOM 304 CG GLU A 23 -8.911 -2.153 8.025 1.00 0.00 C ATOM 305 CD GLU A 23 -10.378 -1.784 8.124 1.00 0.00 C ATOM 306 OE1 GLU A 23 -11.144 -2.136 7.203 1.00 0.00 O ATOM 307 OE2 GLU A 23 -10.761 -1.141 9.125 1.00 0.00 O ATOM 0 H GLU A 23 -6.584 -3.246 5.255 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.511 -3.121 5.704 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.200 -1.610 6.863 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.642 -0.686 6.492 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -8.806 -3.235 8.109 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -8.372 -1.714 8.865 1.00 0.00 H new ATOM 314 N SER A 24 -9.900 -1.621 3.773 1.00 0.00 N ATOM 315 CA SER A 24 -10.143 -0.862 2.552 1.00 0.00 C ATOM 316 C SER A 24 -9.323 0.425 2.541 1.00 0.00 C ATOM 317 O SER A 24 -9.435 1.254 3.444 1.00 0.00 O ATOM 318 CB SER A 24 -11.631 -0.533 2.418 1.00 0.00 C ATOM 319 OG SER A 24 -12.000 -0.383 1.058 1.00 0.00 O ATOM 0 H SER A 24 -10.741 -2.000 4.209 1.00 0.00 H new ATOM 0 HA SER A 24 -9.836 -1.476 1.705 1.00 0.00 H new ATOM 0 HB2 SER A 24 -12.224 -1.326 2.874 1.00 0.00 H new ATOM 0 HB3 SER A 24 -11.854 0.385 2.962 1.00 0.00 H new ATOM 0 HG SER A 24 -12.956 -0.175 0.999 1.00 0.00 H new ATOM 325 N PHE A 25 -8.497 0.584 1.512 1.00 0.00 N ATOM 326 CA PHE A 25 -7.657 1.769 1.382 1.00 0.00 C ATOM 327 C PHE A 25 -8.502 3.039 1.389 1.00 0.00 C ATOM 328 O PHE A 25 -9.111 3.400 0.381 1.00 0.00 O ATOM 329 CB PHE A 25 -6.834 1.698 0.093 1.00 0.00 C ATOM 330 CG PHE A 25 -5.668 0.755 0.178 1.00 0.00 C ATOM 331 CD1 PHE A 25 -4.813 0.786 1.267 1.00 0.00 C ATOM 332 CD2 PHE A 25 -5.428 -0.163 -0.832 1.00 0.00 C ATOM 333 CE1 PHE A 25 -3.739 -0.080 1.347 1.00 0.00 C ATOM 334 CE2 PHE A 25 -4.356 -1.032 -0.758 1.00 0.00 C ATOM 335 CZ PHE A 25 -3.511 -0.991 0.334 1.00 0.00 C ATOM 0 H PHE A 25 -8.391 -0.093 0.756 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.981 1.799 2.236 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.483 1.388 -0.726 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.468 2.695 -0.150 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -4.988 1.495 2.063 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.087 -0.200 -1.687 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -3.079 -0.045 2.201 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.179 -1.742 -1.552 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.673 -1.670 0.396 1.00 0.00 H new ATOM 345 N THR A 26 -8.536 3.714 2.534 1.00 0.00 N ATOM 346 CA THR A 26 -9.307 4.942 2.675 1.00 0.00 C ATOM 347 C THR A 26 -8.392 6.155 2.803 1.00 0.00 C ATOM 348 O THR A 26 -7.686 6.308 3.798 1.00 0.00 O ATOM 349 CB THR A 26 -10.237 4.884 3.902 1.00 0.00 C ATOM 350 OG1 THR A 26 -9.530 5.305 5.074 1.00 0.00 O ATOM 351 CG2 THR A 26 -10.775 3.476 4.107 1.00 0.00 C ATOM 0 H THR A 26 -8.038 3.430 3.378 1.00 0.00 H new ATOM 0 HA THR A 26 -9.912 5.040 1.774 1.00 0.00 H new ATOM 0 HB THR A 26 -11.077 5.555 3.725 1.00 0.00 H new ATOM 0 HG1 THR A 26 -8.571 5.355 4.877 1.00 0.00 H new ATOM 0 HG21 THR A 26 -11.429 3.460 4.979 1.00 0.00 H new ATOM 0 HG22 THR A 26 -11.338 3.170 3.225 1.00 0.00 H new ATOM 0 HG23 THR A 26 -9.944 2.788 4.264 1.00 0.00 H new ATOM 359 N GLU A 27 -8.411 7.014 1.788 1.00 0.00 N ATOM 360 CA GLU A 27 -7.581 8.213 1.789 1.00 0.00 C ATOM 361 C GLU A 27 -7.701 8.957 3.116 1.00 0.00 C ATOM 362 O GLU A 27 -6.697 9.318 3.729 1.00 0.00 O ATOM 363 CB GLU A 27 -7.981 9.136 0.636 1.00 0.00 C ATOM 364 CG GLU A 27 -7.226 8.862 -0.654 1.00 0.00 C ATOM 365 CD GLU A 27 -7.568 9.851 -1.751 1.00 0.00 C ATOM 366 OE1 GLU A 27 -7.084 11.000 -1.685 1.00 0.00 O ATOM 367 OE2 GLU A 27 -8.318 9.475 -2.676 1.00 0.00 O ATOM 0 H GLU A 27 -8.991 6.902 0.956 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.543 7.907 1.657 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.050 9.030 0.451 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -7.810 10.170 0.934 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -6.154 8.898 -0.458 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -7.453 7.852 -0.996 1.00 0.00 H new ATOM 374 N GLU A 28 -8.936 9.182 3.552 1.00 0.00 N ATOM 375 CA GLU A 28 -9.187 9.884 4.805 1.00 0.00 C ATOM 376 C GLU A 28 -8.126 9.536 5.846 1.00 0.00 C ATOM 377 O GLU A 28 -7.559 10.419 6.488 1.00 0.00 O ATOM 378 CB GLU A 28 -10.576 9.536 5.342 1.00 0.00 C ATOM 379 CG GLU A 28 -10.757 8.059 5.651 1.00 0.00 C ATOM 380 CD GLU A 28 -12.215 7.646 5.695 1.00 0.00 C ATOM 381 OE1 GLU A 28 -12.913 7.825 4.675 1.00 0.00 O ATOM 382 OE2 GLU A 28 -12.659 7.144 6.749 1.00 0.00 O ATOM 0 H GLU A 28 -9.778 8.889 3.057 1.00 0.00 H new ATOM 0 HA GLU A 28 -9.140 10.955 4.607 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -10.761 10.113 6.248 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -11.325 9.840 4.611 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -10.239 7.468 4.896 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -10.290 7.832 6.610 1.00 0.00 H new ATOM 389 N GLN A 29 -7.864 8.243 6.005 1.00 0.00 N ATOM 390 CA GLN A 29 -6.872 7.777 6.968 1.00 0.00 C ATOM 391 C GLN A 29 -5.902 6.796 6.319 1.00 0.00 C ATOM 392 O GLN A 29 -4.738 7.123 6.081 1.00 0.00 O ATOM 393 CB GLN A 29 -7.562 7.116 8.162 1.00 0.00 C ATOM 394 CG GLN A 29 -6.621 6.814 9.317 1.00 0.00 C ATOM 395 CD GLN A 29 -5.937 5.469 9.177 1.00 0.00 C ATOM 396 OE1 GLN A 29 -6.404 4.463 9.713 1.00 0.00 O ATOM 397 NE2 GLN A 29 -4.824 5.442 8.453 1.00 0.00 N ATOM 0 H GLN A 29 -8.324 7.499 5.480 1.00 0.00 H new ATOM 0 HA GLN A 29 -6.306 8.641 7.316 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -8.361 7.768 8.516 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -8.030 6.188 7.833 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.865 7.597 9.379 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -7.181 6.837 10.252 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.472 6.299 8.026 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -4.321 4.564 8.323 1.00 0.00 H new ATOM 406 N LEU A 30 -6.387 5.593 6.034 1.00 0.00 N ATOM 407 CA LEU A 30 -5.562 4.563 5.412 1.00 0.00 C ATOM 408 C LEU A 30 -5.329 4.870 3.936 1.00 0.00 C ATOM 409 O LEU A 30 -6.138 4.509 3.081 1.00 0.00 O ATOM 410 CB LEU A 30 -6.225 3.192 5.561 1.00 0.00 C ATOM 411 CG LEU A 30 -6.602 2.780 6.984 1.00 0.00 C ATOM 412 CD1 LEU A 30 -7.653 1.682 6.961 1.00 0.00 C ATOM 413 CD2 LEU A 30 -5.369 2.325 7.752 1.00 0.00 C ATOM 0 H LEU A 30 -7.347 5.306 6.224 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.597 4.550 5.918 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.127 3.179 4.949 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.551 2.439 5.152 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.023 3.647 7.493 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.909 1.402 7.983 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -8.545 2.043 6.450 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.260 0.813 6.434 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.656 2.036 8.763 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.918 1.472 7.244 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -4.648 3.141 7.799 1.00 0.00 H new ATOM 425 N ARG A 31 -4.216 5.536 3.644 1.00 0.00 N ATOM 426 CA ARG A 31 -3.876 5.890 2.272 1.00 0.00 C ATOM 427 C ARG A 31 -2.996 4.817 1.636 1.00 0.00 C ATOM 428 O ARG A 31 -1.973 4.411 2.187 1.00 0.00 O ATOM 429 CB ARG A 31 -3.159 7.241 2.234 1.00 0.00 C ATOM 430 CG ARG A 31 -4.104 8.431 2.215 1.00 0.00 C ATOM 431 CD ARG A 31 -3.354 9.741 2.404 1.00 0.00 C ATOM 432 NE ARG A 31 -2.764 10.219 1.157 1.00 0.00 N ATOM 433 CZ ARG A 31 -2.405 11.481 0.950 1.00 0.00 C ATOM 434 NH1 ARG A 31 -2.575 12.387 1.904 1.00 0.00 N ATOM 435 NH2 ARG A 31 -1.875 11.840 -0.212 1.00 0.00 N ATOM 0 H ARG A 31 -3.535 5.841 4.340 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.802 5.962 1.702 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.505 7.321 3.103 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.521 7.280 1.351 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.644 8.453 1.269 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -4.848 8.319 3.004 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.036 10.496 2.795 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.569 9.605 3.148 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.620 9.547 0.403 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.982 12.115 2.799 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.299 13.355 1.743 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.743 11.146 -0.948 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.600 12.810 -0.369 1.00 0.00 H new ATOM 449 N PRO A 32 -3.402 4.347 0.447 1.00 0.00 N ATOM 450 CA PRO A 32 -2.666 3.315 -0.290 1.00 0.00 C ATOM 451 C PRO A 32 -1.339 3.830 -0.837 1.00 0.00 C ATOM 452 O PRO A 32 -1.306 4.767 -1.635 1.00 0.00 O ATOM 453 CB PRO A 32 -3.613 2.954 -1.436 1.00 0.00 C ATOM 454 CG PRO A 32 -4.453 4.169 -1.632 1.00 0.00 C ATOM 455 CD PRO A 32 -4.612 4.785 -0.269 1.00 0.00 C ATOM 0 HA PRO A 32 -2.403 2.469 0.345 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.061 2.704 -2.342 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -4.224 2.087 -1.186 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -3.977 4.866 -2.322 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.422 3.909 -2.059 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -4.675 5.872 -0.324 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.519 4.438 0.225 1.00 0.00 H new ATOM 463 N LYS A 33 -0.245 3.212 -0.403 1.00 0.00 N ATOM 464 CA LYS A 33 1.085 3.606 -0.850 1.00 0.00 C ATOM 465 C LYS A 33 1.784 2.451 -1.561 1.00 0.00 C ATOM 466 O LYS A 33 1.668 1.295 -1.152 1.00 0.00 O ATOM 467 CB LYS A 33 1.928 4.072 0.339 1.00 0.00 C ATOM 468 CG LYS A 33 1.197 5.030 1.264 1.00 0.00 C ATOM 469 CD LYS A 33 0.799 6.307 0.544 1.00 0.00 C ATOM 470 CE LYS A 33 1.841 7.399 0.728 1.00 0.00 C ATOM 471 NZ LYS A 33 1.898 8.316 -0.444 1.00 0.00 N ATOM 0 H LYS A 33 -0.254 2.436 0.258 1.00 0.00 H new ATOM 0 HA LYS A 33 0.975 4.430 -1.555 1.00 0.00 H new ATOM 0 HB2 LYS A 33 2.248 3.201 0.911 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.830 4.557 -0.034 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.307 4.544 1.663 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.835 5.274 2.114 1.00 0.00 H new ATOM 0 HD2 LYS A 33 0.670 6.101 -0.519 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.163 6.654 0.921 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.611 7.972 1.626 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.820 6.945 0.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.804 8.190 -0.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.115 8.099 -1.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.815 9.300 -0.119 1.00 0.00 H new ATOM 485 N LEU A 34 2.511 2.772 -2.626 1.00 0.00 N ATOM 486 CA LEU A 34 3.231 1.761 -3.392 1.00 0.00 C ATOM 487 C LEU A 34 4.735 1.868 -3.159 1.00 0.00 C ATOM 488 O LEU A 34 5.326 2.935 -3.332 1.00 0.00 O ATOM 489 CB LEU A 34 2.924 1.909 -4.884 1.00 0.00 C ATOM 490 CG LEU A 34 3.020 0.631 -5.719 1.00 0.00 C ATOM 491 CD1 LEU A 34 2.379 -0.536 -4.984 1.00 0.00 C ATOM 492 CD2 LEU A 34 2.365 0.832 -7.078 1.00 0.00 C ATOM 0 H LEU A 34 2.617 3.723 -2.978 1.00 0.00 H new ATOM 0 HA LEU A 34 2.898 0.780 -3.053 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.917 2.313 -4.989 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.609 2.646 -5.304 1.00 0.00 H new ATOM 0 HG LEU A 34 4.074 0.400 -5.876 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.457 -1.437 -5.593 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.892 -0.694 -4.035 1.00 0.00 H new ATOM 0 HD13 LEU A 34 1.328 -0.315 -4.796 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.443 -0.087 -7.659 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.314 1.087 -6.941 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.869 1.640 -7.609 1.00 0.00 H new ATOM 504 N LEU A 35 5.348 0.757 -2.767 1.00 0.00 N ATOM 505 CA LEU A 35 6.784 0.725 -2.511 1.00 0.00 C ATOM 506 C LEU A 35 7.565 0.569 -3.812 1.00 0.00 C ATOM 507 O LEU A 35 7.011 0.173 -4.838 1.00 0.00 O ATOM 508 CB LEU A 35 7.127 -0.421 -1.557 1.00 0.00 C ATOM 509 CG LEU A 35 6.548 -0.315 -0.146 1.00 0.00 C ATOM 510 CD1 LEU A 35 6.835 -1.582 0.645 1.00 0.00 C ATOM 511 CD2 LEU A 35 7.111 0.903 0.572 1.00 0.00 C ATOM 0 H LEU A 35 4.873 -0.134 -2.619 1.00 0.00 H new ATOM 0 HA LEU A 35 7.067 1.671 -2.049 1.00 0.00 H new ATOM 0 HB2 LEU A 35 6.780 -1.354 -2.002 1.00 0.00 H new ATOM 0 HB3 LEU A 35 8.212 -0.490 -1.479 1.00 0.00 H new ATOM 0 HG LEU A 35 5.467 -0.197 -0.225 1.00 0.00 H new ATOM 0 HD11 LEU A 35 6.416 -1.488 1.647 1.00 0.00 H new ATOM 0 HD12 LEU A 35 6.383 -2.436 0.141 1.00 0.00 H new ATOM 0 HD13 LEU A 35 7.913 -1.731 0.715 1.00 0.00 H new ATOM 0 HD21 LEU A 35 6.688 0.962 1.575 1.00 0.00 H new ATOM 0 HD22 LEU A 35 8.195 0.816 0.640 1.00 0.00 H new ATOM 0 HD23 LEU A 35 6.854 1.804 0.016 1.00 0.00 H new ATOM 523 N HIS A 36 8.856 0.882 -3.762 1.00 0.00 N ATOM 524 CA HIS A 36 9.715 0.774 -4.936 1.00 0.00 C ATOM 525 C HIS A 36 9.756 -0.662 -5.449 1.00 0.00 C ATOM 526 O HIS A 36 10.296 -0.934 -6.522 1.00 0.00 O ATOM 527 CB HIS A 36 11.129 1.251 -4.605 1.00 0.00 C ATOM 528 CG HIS A 36 11.205 2.705 -4.256 1.00 0.00 C ATOM 529 ND1 HIS A 36 12.378 3.429 -4.296 1.00 0.00 N ATOM 530 CD2 HIS A 36 10.243 3.572 -3.860 1.00 0.00 C ATOM 531 CE1 HIS A 36 12.135 4.677 -3.938 1.00 0.00 C ATOM 532 NE2 HIS A 36 10.847 4.790 -3.668 1.00 0.00 N ATOM 0 H HIS A 36 9.330 1.212 -2.921 1.00 0.00 H new ATOM 0 HA HIS A 36 9.300 1.409 -5.719 1.00 0.00 H new ATOM 0 HB2 HIS A 36 11.515 0.665 -3.771 1.00 0.00 H new ATOM 0 HB3 HIS A 36 11.778 1.056 -5.459 1.00 0.00 H new ATOM 0 HD1 HIS A 36 13.291 3.059 -4.561 1.00 0.00 H new ATOM 0 HD2 HIS A 36 9.196 3.347 -3.721 1.00 0.00 H new ATOM 0 HE1 HIS A 36 12.865 5.470 -3.877 1.00 0.00 H new ATOM 540 N CYS A 37 9.184 -1.578 -4.675 1.00 0.00 N ATOM 541 CA CYS A 37 9.156 -2.987 -5.050 1.00 0.00 C ATOM 542 C CYS A 37 7.924 -3.301 -5.894 1.00 0.00 C ATOM 543 O CYS A 37 8.017 -3.965 -6.925 1.00 0.00 O ATOM 544 CB CYS A 37 9.170 -3.869 -3.800 1.00 0.00 C ATOM 545 SG CYS A 37 7.728 -3.638 -2.710 1.00 0.00 S ATOM 0 H CYS A 37 8.733 -1.370 -3.784 1.00 0.00 H new ATOM 0 HA CYS A 37 10.045 -3.197 -5.645 1.00 0.00 H new ATOM 0 HB2 CYS A 37 9.217 -4.914 -4.106 1.00 0.00 H new ATOM 0 HB3 CYS A 37 10.078 -3.662 -3.233 1.00 0.00 H new ATOM 0 HG CYS A 37 7.910 -4.297 -1.605 1.00 0.00 H new ATOM 550 N GLY A 38 6.768 -2.819 -5.447 1.00 0.00 N ATOM 551 CA GLY A 38 5.534 -3.058 -6.172 1.00 0.00 C ATOM 552 C GLY A 38 4.363 -3.329 -5.249 1.00 0.00 C ATOM 553 O GLY A 38 3.217 -3.024 -5.581 1.00 0.00 O ATOM 0 H GLY A 38 6.664 -2.267 -4.595 1.00 0.00 H new ATOM 0 HA2 GLY A 38 5.309 -2.193 -6.795 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.669 -3.907 -6.842 1.00 0.00 H new ATOM 557 N HIS A 39 4.649 -3.906 -4.086 1.00 0.00 N ATOM 558 CA HIS A 39 3.609 -4.220 -3.112 1.00 0.00 C ATOM 559 C HIS A 39 2.934 -2.947 -2.609 1.00 0.00 C ATOM 560 O HIS A 39 3.576 -1.906 -2.466 1.00 0.00 O ATOM 561 CB HIS A 39 4.200 -4.996 -1.935 1.00 0.00 C ATOM 562 CG HIS A 39 4.612 -6.393 -2.286 1.00 0.00 C ATOM 563 ND1 HIS A 39 5.843 -6.920 -1.957 1.00 0.00 N ATOM 564 CD2 HIS A 39 3.947 -7.375 -2.939 1.00 0.00 C ATOM 565 CE1 HIS A 39 5.918 -8.164 -2.394 1.00 0.00 C ATOM 566 NE2 HIS A 39 4.780 -8.465 -2.993 1.00 0.00 N ATOM 0 H HIS A 39 5.592 -4.166 -3.795 1.00 0.00 H new ATOM 0 HA HIS A 39 2.859 -4.838 -3.605 1.00 0.00 H new ATOM 0 HB2 HIS A 39 5.066 -4.456 -1.552 1.00 0.00 H new ATOM 0 HB3 HIS A 39 3.466 -5.034 -1.130 1.00 0.00 H new ATOM 0 HD2 HIS A 39 2.947 -7.313 -3.342 1.00 0.00 H new ATOM 0 HE1 HIS A 39 6.766 -8.823 -2.281 1.00 0.00 H new ATOM 0 HE2 HIS A 39 4.556 -9.361 -3.425 1.00 0.00 H new ATOM 574 N THR A 40 1.634 -3.038 -2.343 1.00 0.00 N ATOM 575 CA THR A 40 0.872 -1.894 -1.858 1.00 0.00 C ATOM 576 C THR A 40 0.513 -2.057 -0.386 1.00 0.00 C ATOM 577 O THR A 40 0.028 -3.109 0.032 1.00 0.00 O ATOM 578 CB THR A 40 -0.421 -1.695 -2.671 1.00 0.00 C ATOM 579 OG1 THR A 40 -0.113 -1.611 -4.067 1.00 0.00 O ATOM 580 CG2 THR A 40 -1.149 -0.435 -2.230 1.00 0.00 C ATOM 0 H THR A 40 1.088 -3.892 -2.455 1.00 0.00 H new ATOM 0 HA THR A 40 1.507 -1.017 -1.979 1.00 0.00 H new ATOM 0 HB THR A 40 -1.071 -2.551 -2.494 1.00 0.00 H new ATOM 0 HG1 THR A 40 -0.942 -1.646 -4.588 1.00 0.00 H new ATOM 0 HG21 THR A 40 -2.059 -0.316 -2.818 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.407 -0.515 -1.174 1.00 0.00 H new ATOM 0 HG23 THR A 40 -0.503 0.430 -2.381 1.00 0.00 H new ATOM 588 N ILE A 41 0.752 -1.010 0.396 1.00 0.00 N ATOM 589 CA ILE A 41 0.452 -1.038 1.822 1.00 0.00 C ATOM 590 C ILE A 41 -0.113 0.299 2.291 1.00 0.00 C ATOM 591 O ILE A 41 0.240 1.354 1.763 1.00 0.00 O ATOM 592 CB ILE A 41 1.703 -1.374 2.655 1.00 0.00 C ATOM 593 CG1 ILE A 41 2.443 -2.566 2.045 1.00 0.00 C ATOM 594 CG2 ILE A 41 1.316 -1.666 4.097 1.00 0.00 C ATOM 595 CD1 ILE A 41 3.592 -3.063 2.894 1.00 0.00 C ATOM 0 H ILE A 41 1.152 -0.132 0.066 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.294 -1.818 1.972 1.00 0.00 H new ATOM 0 HB ILE A 41 2.370 -0.512 2.646 1.00 0.00 H new ATOM 0 HG12 ILE A 41 1.737 -3.382 1.891 1.00 0.00 H new ATOM 0 HG13 ILE A 41 2.823 -2.284 1.063 1.00 0.00 H new ATOM 0 HG21 ILE A 41 2.211 -1.902 4.673 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.828 -0.792 4.527 1.00 0.00 H new ATOM 0 HG23 ILE A 41 0.632 -2.514 4.126 1.00 0.00 H new ATOM 0 HD11 ILE A 41 4.070 -3.909 2.400 1.00 0.00 H new ATOM 0 HD12 ILE A 41 4.319 -2.262 3.027 1.00 0.00 H new ATOM 0 HD13 ILE A 41 3.216 -3.377 3.868 1.00 0.00 H new ATOM 607 N CYS A 42 -0.991 0.248 3.287 1.00 0.00 N ATOM 608 CA CYS A 42 -1.604 1.454 3.830 1.00 0.00 C ATOM 609 C CYS A 42 -0.591 2.266 4.632 1.00 0.00 C ATOM 610 O CYS A 42 0.145 1.720 5.454 1.00 0.00 O ATOM 611 CB CYS A 42 -2.798 1.091 4.714 1.00 0.00 C ATOM 612 SG CYS A 42 -2.341 0.346 6.312 1.00 0.00 S ATOM 0 H CYS A 42 -1.294 -0.617 3.735 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.951 2.062 2.995 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -3.386 1.990 4.899 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -3.440 0.397 4.172 1.00 0.00 H new ATOM 0 HG CYS A 42 -2.927 -0.808 6.436 1.00 0.00 H new ATOM 617 N ARG A 43 -0.561 3.571 4.387 1.00 0.00 N ATOM 618 CA ARG A 43 0.362 4.458 5.086 1.00 0.00 C ATOM 619 C ARG A 43 0.496 4.058 6.552 1.00 0.00 C ATOM 620 O ARG A 43 1.576 4.152 7.134 1.00 0.00 O ATOM 621 CB ARG A 43 -0.115 5.908 4.983 1.00 0.00 C ATOM 622 CG ARG A 43 -1.212 6.260 5.975 1.00 0.00 C ATOM 623 CD ARG A 43 -0.635 6.653 7.327 1.00 0.00 C ATOM 624 NE ARG A 43 -1.496 7.595 8.036 1.00 0.00 N ATOM 625 CZ ARG A 43 -1.421 8.913 7.888 1.00 0.00 C ATOM 626 NH1 ARG A 43 -0.529 9.441 7.062 1.00 0.00 N ATOM 627 NH2 ARG A 43 -2.239 9.706 8.569 1.00 0.00 N ATOM 0 H ARG A 43 -1.165 4.038 3.710 1.00 0.00 H new ATOM 0 HA ARG A 43 1.340 4.370 4.613 1.00 0.00 H new ATOM 0 HB2 ARG A 43 0.734 6.573 5.142 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -0.479 6.091 3.972 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.811 7.081 5.581 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.881 5.408 6.097 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.497 5.759 7.936 1.00 0.00 H new ATOM 0 HD3 ARG A 43 0.350 7.098 7.185 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.193 7.221 8.680 1.00 0.00 H new ATOM 0 HH11 ARG A 43 0.102 8.835 6.538 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.474 10.453 6.950 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -2.926 9.303 9.207 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -2.181 10.718 8.455 1.00 0.00 H new ATOM 641 N GLN A 44 -0.609 3.612 7.141 1.00 0.00 N ATOM 642 CA GLN A 44 -0.615 3.199 8.540 1.00 0.00 C ATOM 643 C GLN A 44 0.481 2.173 8.809 1.00 0.00 C ATOM 644 O GLN A 44 1.333 2.370 9.676 1.00 0.00 O ATOM 645 CB GLN A 44 -1.979 2.618 8.916 1.00 0.00 C ATOM 646 CG GLN A 44 -1.907 1.545 9.991 1.00 0.00 C ATOM 647 CD GLN A 44 -3.261 1.235 10.597 1.00 0.00 C ATOM 648 OE1 GLN A 44 -3.507 1.511 11.772 1.00 0.00 O ATOM 649 NE2 GLN A 44 -4.150 0.657 9.797 1.00 0.00 N ATOM 0 H GLN A 44 -1.511 3.527 6.672 1.00 0.00 H new ATOM 0 HA GLN A 44 -0.422 4.079 9.154 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.625 3.425 9.262 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -2.444 2.197 8.024 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -1.488 0.635 9.563 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -1.227 1.870 10.778 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.904 0.446 8.830 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.078 0.424 10.150 1.00 0.00 H new ATOM 658 N CYS A 45 0.453 1.075 8.060 1.00 0.00 N ATOM 659 CA CYS A 45 1.442 0.016 8.217 1.00 0.00 C ATOM 660 C CYS A 45 2.834 0.512 7.837 1.00 0.00 C ATOM 661 O CYS A 45 3.818 0.215 8.516 1.00 0.00 O ATOM 662 CB CYS A 45 1.067 -1.193 7.359 1.00 0.00 C ATOM 663 SG CYS A 45 -0.327 -2.166 8.014 1.00 0.00 S ATOM 0 H CYS A 45 -0.245 0.896 7.338 1.00 0.00 H new ATOM 0 HA CYS A 45 1.455 -0.282 9.265 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.816 -0.849 6.355 1.00 0.00 H new ATOM 0 HB3 CYS A 45 1.937 -1.843 7.265 1.00 0.00 H new ATOM 0 HG CYS A 45 -1.448 -1.620 7.646 1.00 0.00 H new ATOM 668 N LEU A 46 2.909 1.268 6.747 1.00 0.00 N ATOM 669 CA LEU A 46 4.181 1.806 6.275 1.00 0.00 C ATOM 670 C LEU A 46 4.795 2.740 7.312 1.00 0.00 C ATOM 671 O LEU A 46 6.015 2.809 7.453 1.00 0.00 O ATOM 672 CB LEU A 46 3.983 2.551 4.954 1.00 0.00 C ATOM 673 CG LEU A 46 5.253 3.064 4.276 1.00 0.00 C ATOM 674 CD1 LEU A 46 5.800 2.026 3.309 1.00 0.00 C ATOM 675 CD2 LEU A 46 4.980 4.376 3.554 1.00 0.00 C ATOM 0 H LEU A 46 2.105 1.522 6.174 1.00 0.00 H new ATOM 0 HA LEU A 46 4.864 0.972 6.115 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.467 1.888 4.260 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.323 3.400 5.134 1.00 0.00 H new ATOM 0 HG LEU A 46 6.004 3.245 5.045 1.00 0.00 H new ATOM 0 HD11 LEU A 46 6.704 2.410 2.836 1.00 0.00 H new ATOM 0 HD12 LEU A 46 6.035 1.111 3.852 1.00 0.00 H new ATOM 0 HD13 LEU A 46 5.053 1.812 2.544 1.00 0.00 H new ATOM 0 HD21 LEU A 46 5.895 4.726 3.077 1.00 0.00 H new ATOM 0 HD22 LEU A 46 4.212 4.221 2.796 1.00 0.00 H new ATOM 0 HD23 LEU A 46 4.636 5.121 4.271 1.00 0.00 H new ATOM 687 N GLU A 47 3.940 3.456 8.036 1.00 0.00 N ATOM 688 CA GLU A 47 4.400 4.386 9.061 1.00 0.00 C ATOM 689 C GLU A 47 5.118 3.644 10.185 1.00 0.00 C ATOM 690 O GLU A 47 6.225 4.012 10.580 1.00 0.00 O ATOM 691 CB GLU A 47 3.221 5.177 9.630 1.00 0.00 C ATOM 692 CG GLU A 47 2.798 6.349 8.759 1.00 0.00 C ATOM 693 CD GLU A 47 3.781 7.502 8.815 1.00 0.00 C ATOM 694 OE1 GLU A 47 4.988 7.263 8.598 1.00 0.00 O ATOM 695 OE2 GLU A 47 3.345 8.642 9.077 1.00 0.00 O ATOM 0 H GLU A 47 2.926 3.410 7.932 1.00 0.00 H new ATOM 0 HA GLU A 47 5.103 5.079 8.598 1.00 0.00 H new ATOM 0 HB2 GLU A 47 2.372 4.506 9.759 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.487 5.548 10.620 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.697 6.012 7.727 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.816 6.698 9.078 1.00 0.00 H new ATOM 702 N LYS A 48 4.479 2.598 10.698 1.00 0.00 N ATOM 703 CA LYS A 48 5.055 1.803 11.776 1.00 0.00 C ATOM 704 C LYS A 48 6.472 1.359 11.429 1.00 0.00 C ATOM 705 O LYS A 48 7.345 1.297 12.296 1.00 0.00 O ATOM 706 CB LYS A 48 4.181 0.579 12.058 1.00 0.00 C ATOM 707 CG LYS A 48 3.117 0.821 13.114 1.00 0.00 C ATOM 708 CD LYS A 48 1.954 1.626 12.560 1.00 0.00 C ATOM 709 CE LYS A 48 0.697 1.437 13.396 1.00 0.00 C ATOM 710 NZ LYS A 48 0.883 1.914 14.794 1.00 0.00 N ATOM 0 H LYS A 48 3.562 2.281 10.384 1.00 0.00 H new ATOM 0 HA LYS A 48 5.097 2.426 12.669 1.00 0.00 H new ATOM 0 HB2 LYS A 48 3.698 0.267 11.132 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.818 -0.246 12.378 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.752 -0.135 13.490 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.556 1.350 13.960 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.220 2.683 12.535 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.757 1.323 11.532 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.130 1.977 12.935 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.423 0.382 13.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -0.023 1.862 15.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.584 1.315 15.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.218 2.898 14.783 1.00 0.00 H new ATOM 724 N LEU A 49 6.696 1.053 10.155 1.00 0.00 N ATOM 725 CA LEU A 49 8.009 0.617 9.692 1.00 0.00 C ATOM 726 C LEU A 49 8.949 1.806 9.523 1.00 0.00 C ATOM 727 O LEU A 49 10.053 1.821 10.069 1.00 0.00 O ATOM 728 CB LEU A 49 7.879 -0.138 8.369 1.00 0.00 C ATOM 729 CG LEU A 49 7.197 -1.504 8.439 1.00 0.00 C ATOM 730 CD1 LEU A 49 6.977 -2.064 7.042 1.00 0.00 C ATOM 731 CD2 LEU A 49 8.020 -2.469 9.279 1.00 0.00 C ATOM 0 H LEU A 49 5.985 1.099 9.425 1.00 0.00 H new ATOM 0 HA LEU A 49 8.430 -0.050 10.444 1.00 0.00 H new ATOM 0 HB2 LEU A 49 7.324 0.487 7.670 1.00 0.00 H new ATOM 0 HB3 LEU A 49 8.877 -0.274 7.952 1.00 0.00 H new ATOM 0 HG LEU A 49 6.224 -1.378 8.915 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.490 -3.037 7.112 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.345 -1.383 6.472 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.938 -2.174 6.539 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.519 -3.436 9.318 1.00 0.00 H new ATOM 0 HD22 LEU A 49 9.007 -2.589 8.833 1.00 0.00 H new ATOM 0 HD23 LEU A 49 8.124 -2.074 10.289 1.00 0.00 H new ATOM 743 N LEU A 50 8.504 2.802 8.765 1.00 0.00 N ATOM 744 CA LEU A 50 9.305 3.998 8.525 1.00 0.00 C ATOM 745 C LEU A 50 9.793 4.599 9.839 1.00 0.00 C ATOM 746 O LEU A 50 10.968 4.939 9.979 1.00 0.00 O ATOM 747 CB LEU A 50 8.491 5.034 7.748 1.00 0.00 C ATOM 748 CG LEU A 50 9.288 5.973 6.842 1.00 0.00 C ATOM 749 CD1 LEU A 50 8.393 6.561 5.763 1.00 0.00 C ATOM 750 CD2 LEU A 50 9.937 7.080 7.661 1.00 0.00 C ATOM 0 H LEU A 50 7.593 2.805 8.306 1.00 0.00 H new ATOM 0 HA LEU A 50 10.174 3.710 7.933 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.759 4.507 7.137 1.00 0.00 H new ATOM 0 HB3 LEU A 50 7.933 5.639 8.463 1.00 0.00 H new ATOM 0 HG LEU A 50 10.076 5.397 6.357 1.00 0.00 H new ATOM 0 HD11 LEU A 50 8.978 7.227 5.128 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.976 5.756 5.158 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.583 7.122 6.228 1.00 0.00 H new ATOM 0 HD21 LEU A 50 10.500 7.739 7.000 1.00 0.00 H new ATOM 0 HD22 LEU A 50 9.165 7.654 8.174 1.00 0.00 H new ATOM 0 HD23 LEU A 50 10.611 6.641 8.396 1.00 0.00 H new ATOM 762 N ALA A 51 8.884 4.724 10.800 1.00 0.00 N ATOM 763 CA ALA A 51 9.223 5.280 12.104 1.00 0.00 C ATOM 764 C ALA A 51 10.642 4.897 12.512 1.00 0.00 C ATOM 765 O ALA A 51 11.498 5.760 12.700 1.00 0.00 O ATOM 766 CB ALA A 51 8.225 4.812 13.153 1.00 0.00 C ATOM 0 H ALA A 51 7.907 4.448 10.700 1.00 0.00 H new ATOM 0 HA ALA A 51 9.175 6.367 12.032 1.00 0.00 H new ATOM 0 HB1 ALA A 51 8.490 5.235 14.122 1.00 0.00 H new ATOM 0 HB2 ALA A 51 7.224 5.141 12.875 1.00 0.00 H new ATOM 0 HB3 ALA A 51 8.245 3.724 13.214 1.00 0.00 H new ATOM 827 N GLY A 56 15.294 4.346 4.487 1.00 0.00 N ATOM 828 CA GLY A 56 14.341 3.617 3.671 1.00 0.00 C ATOM 829 C GLY A 56 13.534 2.617 4.475 1.00 0.00 C ATOM 830 O GLY A 56 13.991 2.129 5.509 1.00 0.00 O ATOM 0 HA2 GLY A 56 13.664 4.323 3.191 1.00 0.00 H new ATOM 0 HA3 GLY A 56 14.873 3.094 2.876 1.00 0.00 H new ATOM 834 N VAL A 57 12.331 2.312 4.001 1.00 0.00 N ATOM 835 CA VAL A 57 11.458 1.364 4.683 1.00 0.00 C ATOM 836 C VAL A 57 11.627 -0.043 4.120 1.00 0.00 C ATOM 837 O VAL A 57 11.606 -0.242 2.905 1.00 0.00 O ATOM 838 CB VAL A 57 9.979 1.777 4.566 1.00 0.00 C ATOM 839 CG1 VAL A 57 9.083 0.758 5.253 1.00 0.00 C ATOM 840 CG2 VAL A 57 9.767 3.166 5.151 1.00 0.00 C ATOM 0 H VAL A 57 11.938 2.708 3.147 1.00 0.00 H new ATOM 0 HA VAL A 57 11.747 1.369 5.734 1.00 0.00 H new ATOM 0 HB VAL A 57 9.710 1.807 3.510 1.00 0.00 H new ATOM 0 HG11 VAL A 57 8.042 1.067 5.160 1.00 0.00 H new ATOM 0 HG12 VAL A 57 9.215 -0.217 4.784 1.00 0.00 H new ATOM 0 HG13 VAL A 57 9.349 0.693 6.308 1.00 0.00 H new ATOM 0 HG21 VAL A 57 8.717 3.443 5.060 1.00 0.00 H new ATOM 0 HG22 VAL A 57 10.053 3.165 6.203 1.00 0.00 H new ATOM 0 HG23 VAL A 57 10.380 3.886 4.609 1.00 0.00 H new ATOM 850 N ARG A 58 11.795 -1.015 5.010 1.00 0.00 N ATOM 851 CA ARG A 58 11.969 -2.403 4.602 1.00 0.00 C ATOM 852 C ARG A 58 10.619 -3.100 4.455 1.00 0.00 C ATOM 853 O ARG A 58 9.887 -3.269 5.431 1.00 0.00 O ATOM 854 CB ARG A 58 12.834 -3.152 5.618 1.00 0.00 C ATOM 855 CG ARG A 58 12.938 -4.644 5.347 1.00 0.00 C ATOM 856 CD ARG A 58 13.555 -5.382 6.524 1.00 0.00 C ATOM 857 NE ARG A 58 12.729 -5.286 7.725 1.00 0.00 N ATOM 858 CZ ARG A 58 12.810 -6.136 8.743 1.00 0.00 C ATOM 859 NH1 ARG A 58 13.677 -7.139 8.706 1.00 0.00 N ATOM 860 NH2 ARG A 58 12.024 -5.982 9.801 1.00 0.00 N ATOM 0 H ARG A 58 11.814 -0.867 6.019 1.00 0.00 H new ATOM 0 HA ARG A 58 12.470 -2.410 3.634 1.00 0.00 H new ATOM 0 HB2 ARG A 58 13.835 -2.721 5.618 1.00 0.00 H new ATOM 0 HB3 ARG A 58 12.421 -3.000 6.615 1.00 0.00 H new ATOM 0 HG2 ARG A 58 11.946 -5.048 5.142 1.00 0.00 H new ATOM 0 HG3 ARG A 58 13.541 -4.812 4.455 1.00 0.00 H new ATOM 0 HD2 ARG A 58 13.693 -6.431 6.262 1.00 0.00 H new ATOM 0 HD3 ARG A 58 14.544 -4.972 6.731 1.00 0.00 H new ATOM 0 HE ARG A 58 12.053 -4.525 7.785 1.00 0.00 H new ATOM 0 HH11 ARG A 58 14.284 -7.259 7.895 1.00 0.00 H new ATOM 0 HH12 ARG A 58 13.737 -7.790 9.489 1.00 0.00 H new ATOM 0 HH21 ARG A 58 11.357 -5.211 9.833 1.00 0.00 H new ATOM 0 HH22 ARG A 58 12.087 -6.635 10.582 1.00 0.00 H new ATOM 874 N CYS A 59 10.296 -3.501 3.230 1.00 0.00 N ATOM 875 CA CYS A 59 9.035 -4.178 2.955 1.00 0.00 C ATOM 876 C CYS A 59 9.010 -5.563 3.595 1.00 0.00 C ATOM 877 O CYS A 59 9.888 -6.396 3.368 1.00 0.00 O ATOM 878 CB CYS A 59 8.815 -4.298 1.445 1.00 0.00 C ATOM 879 SG CYS A 59 7.207 -5.017 0.983 1.00 0.00 S ATOM 0 H CYS A 59 10.891 -3.369 2.412 1.00 0.00 H new ATOM 0 HA CYS A 59 8.230 -3.583 3.387 1.00 0.00 H new ATOM 0 HB2 CYS A 59 8.901 -3.308 0.996 1.00 0.00 H new ATOM 0 HB3 CYS A 59 9.610 -4.911 1.020 1.00 0.00 H new ATOM 0 HG CYS A 59 7.303 -5.579 -0.185 1.00 0.00 H new ATOM 884 N PRO A 60 7.979 -5.817 4.415 1.00 0.00 N ATOM 885 CA PRO A 60 7.814 -7.100 5.105 1.00 0.00 C ATOM 886 C PRO A 60 7.457 -8.231 4.147 1.00 0.00 C ATOM 887 O PRO A 60 7.216 -9.362 4.568 1.00 0.00 O ATOM 888 CB PRO A 60 6.659 -6.835 6.074 1.00 0.00 C ATOM 889 CG PRO A 60 5.887 -5.725 5.449 1.00 0.00 C ATOM 890 CD PRO A 60 6.896 -4.871 4.733 1.00 0.00 C ATOM 0 HA PRO A 60 8.734 -7.422 5.594 1.00 0.00 H new ATOM 0 HB2 PRO A 60 6.040 -7.723 6.205 1.00 0.00 H new ATOM 0 HB3 PRO A 60 7.027 -6.555 7.061 1.00 0.00 H new ATOM 0 HG2 PRO A 60 5.140 -6.111 4.755 1.00 0.00 H new ATOM 0 HG3 PRO A 60 5.353 -5.148 6.204 1.00 0.00 H new ATOM 0 HD2 PRO A 60 6.476 -4.423 3.832 1.00 0.00 H new ATOM 0 HD3 PRO A 60 7.248 -4.053 5.361 1.00 0.00 H new ATOM 898 N PHE A 61 7.424 -7.918 2.856 1.00 0.00 N ATOM 899 CA PHE A 61 7.095 -8.909 1.837 1.00 0.00 C ATOM 900 C PHE A 61 8.340 -9.319 1.056 1.00 0.00 C ATOM 901 O PHE A 61 8.745 -10.482 1.075 1.00 0.00 O ATOM 902 CB PHE A 61 6.037 -8.356 0.880 1.00 0.00 C ATOM 903 CG PHE A 61 4.739 -8.016 1.554 1.00 0.00 C ATOM 904 CD1 PHE A 61 4.097 -8.944 2.358 1.00 0.00 C ATOM 905 CD2 PHE A 61 4.160 -6.769 1.383 1.00 0.00 C ATOM 906 CE1 PHE A 61 2.901 -8.634 2.979 1.00 0.00 C ATOM 907 CE2 PHE A 61 2.965 -6.453 2.002 1.00 0.00 C ATOM 908 CZ PHE A 61 2.335 -7.386 2.801 1.00 0.00 C ATOM 0 H PHE A 61 7.621 -6.986 2.490 1.00 0.00 H new ATOM 0 HA PHE A 61 6.695 -9.791 2.338 1.00 0.00 H new ATOM 0 HB2 PHE A 61 6.430 -7.463 0.394 1.00 0.00 H new ATOM 0 HB3 PHE A 61 5.849 -9.089 0.096 1.00 0.00 H new ATOM 0 HD1 PHE A 61 4.536 -9.920 2.501 1.00 0.00 H new ATOM 0 HD2 PHE A 61 4.648 -6.035 0.759 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.410 -9.366 3.602 1.00 0.00 H new ATOM 0 HE2 PHE A 61 2.525 -5.477 1.861 1.00 0.00 H new ATOM 0 HZ PHE A 61 1.402 -7.141 3.286 1.00 0.00 H new ATOM 918 N CYS A 62 8.943 -8.355 0.367 1.00 0.00 N ATOM 919 CA CYS A 62 10.140 -8.614 -0.423 1.00 0.00 C ATOM 920 C CYS A 62 11.388 -8.121 0.305 1.00 0.00 C ATOM 921 O CYS A 62 12.494 -8.601 0.056 1.00 0.00 O ATOM 922 CB CYS A 62 10.032 -7.934 -1.789 1.00 0.00 C ATOM 923 SG CYS A 62 9.761 -6.135 -1.706 1.00 0.00 S ATOM 0 H CYS A 62 8.622 -7.387 0.340 1.00 0.00 H new ATOM 0 HA CYS A 62 10.225 -9.691 -0.567 1.00 0.00 H new ATOM 0 HB2 CYS A 62 10.945 -8.127 -2.352 1.00 0.00 H new ATOM 0 HB3 CYS A 62 9.212 -8.389 -2.345 1.00 0.00 H new ATOM 0 HG CYS A 62 8.650 -5.835 -2.310 1.00 0.00 H new ATOM 928 N SER A 63 11.202 -7.161 1.205 1.00 0.00 N ATOM 929 CA SER A 63 12.312 -6.601 1.966 1.00 0.00 C ATOM 930 C SER A 63 13.149 -5.666 1.098 1.00 0.00 C ATOM 931 O SER A 63 14.379 -5.700 1.135 1.00 0.00 O ATOM 932 CB SER A 63 13.192 -7.721 2.524 1.00 0.00 C ATOM 933 OG SER A 63 13.947 -7.271 3.636 1.00 0.00 O ATOM 0 H SER A 63 10.293 -6.755 1.425 1.00 0.00 H new ATOM 0 HA SER A 63 11.898 -6.026 2.795 1.00 0.00 H new ATOM 0 HB2 SER A 63 12.568 -8.564 2.821 1.00 0.00 H new ATOM 0 HB3 SER A 63 13.865 -8.081 1.746 1.00 0.00 H new ATOM 0 HG SER A 63 14.492 -6.501 3.371 1.00 0.00 H new ATOM 939 N LYS A 64 12.472 -4.830 0.318 1.00 0.00 N ATOM 940 CA LYS A 64 13.150 -3.884 -0.560 1.00 0.00 C ATOM 941 C LYS A 64 13.135 -2.480 0.038 1.00 0.00 C ATOM 942 O LYS A 64 12.177 -1.729 -0.144 1.00 0.00 O ATOM 943 CB LYS A 64 12.486 -3.869 -1.939 1.00 0.00 C ATOM 944 CG LYS A 64 12.992 -4.958 -2.869 1.00 0.00 C ATOM 945 CD LYS A 64 12.349 -4.862 -4.242 1.00 0.00 C ATOM 946 CE LYS A 64 13.201 -5.539 -5.305 1.00 0.00 C ATOM 947 NZ LYS A 64 14.252 -4.627 -5.836 1.00 0.00 N ATOM 0 H LYS A 64 11.454 -4.789 0.276 1.00 0.00 H new ATOM 0 HA LYS A 64 14.186 -4.204 -0.666 1.00 0.00 H new ATOM 0 HB2 LYS A 64 11.409 -3.980 -1.816 1.00 0.00 H new ATOM 0 HB3 LYS A 64 12.655 -2.898 -2.404 1.00 0.00 H new ATOM 0 HG2 LYS A 64 14.075 -4.880 -2.967 1.00 0.00 H new ATOM 0 HG3 LYS A 64 12.781 -5.935 -2.435 1.00 0.00 H new ATOM 0 HD2 LYS A 64 11.362 -5.325 -4.216 1.00 0.00 H new ATOM 0 HD3 LYS A 64 12.203 -3.814 -4.504 1.00 0.00 H new ATOM 0 HE2 LYS A 64 13.670 -6.428 -4.883 1.00 0.00 H new ATOM 0 HE3 LYS A 64 12.563 -5.874 -6.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 14.811 -5.125 -6.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 13.803 -3.791 -6.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 14.876 -4.328 -5.060 1.00 0.00 H new ATOM 961 N ILE A 65 14.202 -2.134 0.751 1.00 0.00 N ATOM 962 CA ILE A 65 14.311 -0.821 1.373 1.00 0.00 C ATOM 963 C ILE A 65 13.800 0.273 0.441 1.00 0.00 C ATOM 964 O ILE A 65 14.242 0.387 -0.703 1.00 0.00 O ATOM 965 CB ILE A 65 15.766 -0.504 1.768 1.00 0.00 C ATOM 966 CG1 ILE A 65 16.297 -1.565 2.733 1.00 0.00 C ATOM 967 CG2 ILE A 65 15.855 0.880 2.392 1.00 0.00 C ATOM 968 CD1 ILE A 65 15.616 -1.549 4.084 1.00 0.00 C ATOM 0 H ILE A 65 15.003 -2.745 0.912 1.00 0.00 H new ATOM 0 HA ILE A 65 13.696 -0.846 2.272 1.00 0.00 H new ATOM 0 HB ILE A 65 16.383 -0.516 0.869 1.00 0.00 H new ATOM 0 HG12 ILE A 65 16.170 -2.550 2.283 1.00 0.00 H new ATOM 0 HG13 ILE A 65 17.367 -1.414 2.873 1.00 0.00 H new ATOM 0 HG21 ILE A 65 16.889 1.090 2.666 1.00 0.00 H new ATOM 0 HG22 ILE A 65 15.511 1.625 1.675 1.00 0.00 H new ATOM 0 HG23 ILE A 65 15.229 0.918 3.283 1.00 0.00 H new ATOM 0 HD11 ILE A 65 16.043 -2.328 4.716 1.00 0.00 H new ATOM 0 HD12 ILE A 65 15.765 -0.577 4.555 1.00 0.00 H new ATOM 0 HD13 ILE A 65 14.549 -1.731 3.956 1.00 0.00 H new ATOM 980 N THR A 66 12.866 1.078 0.938 1.00 0.00 N ATOM 981 CA THR A 66 12.294 2.163 0.151 1.00 0.00 C ATOM 982 C THR A 66 12.877 3.509 0.566 1.00 0.00 C ATOM 983 O THR A 66 12.293 4.225 1.378 1.00 0.00 O ATOM 984 CB THR A 66 10.761 2.214 0.294 1.00 0.00 C ATOM 985 OG1 THR A 66 10.239 0.890 0.448 1.00 0.00 O ATOM 986 CG2 THR A 66 10.126 2.878 -0.918 1.00 0.00 C ATOM 0 H THR A 66 12.490 0.999 1.883 1.00 0.00 H new ATOM 0 HA THR A 66 12.547 1.966 -0.891 1.00 0.00 H new ATOM 0 HB THR A 66 10.520 2.804 1.179 1.00 0.00 H new ATOM 0 HG1 THR A 66 10.521 0.526 1.313 1.00 0.00 H new ATOM 0 HG21 THR A 66 9.043 2.902 -0.794 1.00 0.00 H new ATOM 0 HG22 THR A 66 10.503 3.896 -1.014 1.00 0.00 H new ATOM 0 HG23 THR A 66 10.376 2.312 -1.815 1.00 0.00 H new ATOM 994 N ARG A 67 14.032 3.847 0.002 1.00 0.00 N ATOM 995 CA ARG A 67 14.695 5.108 0.314 1.00 0.00 C ATOM 996 C ARG A 67 13.742 6.284 0.124 1.00 0.00 C ATOM 997 O ARG A 67 13.693 6.890 -0.947 1.00 0.00 O ATOM 998 CB ARG A 67 15.931 5.291 -0.569 1.00 0.00 C ATOM 999 CG ARG A 67 17.105 4.417 -0.161 1.00 0.00 C ATOM 1000 CD ARG A 67 17.857 5.009 1.020 1.00 0.00 C ATOM 1001 NE ARG A 67 18.846 4.080 1.561 1.00 0.00 N ATOM 1002 CZ ARG A 67 20.053 3.904 1.036 1.00 0.00 C ATOM 1003 NH1 ARG A 67 20.420 4.591 -0.037 1.00 0.00 N ATOM 1004 NH2 ARG A 67 20.898 3.040 1.586 1.00 0.00 N ATOM 0 H ARG A 67 14.528 3.265 -0.673 1.00 0.00 H new ATOM 0 HA ARG A 67 15.005 5.078 1.359 1.00 0.00 H new ATOM 0 HB2 ARG A 67 15.665 5.068 -1.602 1.00 0.00 H new ATOM 0 HB3 ARG A 67 16.239 6.336 -0.537 1.00 0.00 H new ATOM 0 HG2 ARG A 67 16.746 3.421 0.098 1.00 0.00 H new ATOM 0 HG3 ARG A 67 17.785 4.301 -1.005 1.00 0.00 H new ATOM 0 HD2 ARG A 67 18.355 5.928 0.709 1.00 0.00 H new ATOM 0 HD3 ARG A 67 17.148 5.280 1.802 1.00 0.00 H new ATOM 0 HE ARG A 67 18.596 3.537 2.387 1.00 0.00 H new ATOM 0 HH11 ARG A 67 19.775 5.257 -0.462 1.00 0.00 H new ATOM 0 HH12 ARG A 67 21.348 4.454 -0.438 1.00 0.00 H new ATOM 0 HH21 ARG A 67 20.620 2.511 2.413 1.00 0.00 H new ATOM 0 HH22 ARG A 67 21.825 2.906 1.182 1.00 0.00 H new ATOM 1018 N ILE A 68 12.986 6.602 1.169 1.00 0.00 N ATOM 1019 CA ILE A 68 12.035 7.705 1.117 1.00 0.00 C ATOM 1020 C ILE A 68 11.858 8.343 2.491 1.00 0.00 C ATOM 1021 O ILE A 68 11.392 7.700 3.432 1.00 0.00 O ATOM 1022 CB ILE A 68 10.661 7.241 0.598 1.00 0.00 C ATOM 1023 CG1 ILE A 68 10.189 6.008 1.372 1.00 0.00 C ATOM 1024 CG2 ILE A 68 10.731 6.943 -0.892 1.00 0.00 C ATOM 1025 CD1 ILE A 68 8.718 6.042 1.724 1.00 0.00 C ATOM 0 H ILE A 68 13.014 6.111 2.063 1.00 0.00 H new ATOM 0 HA ILE A 68 12.445 8.442 0.426 1.00 0.00 H new ATOM 0 HB ILE A 68 9.940 8.043 0.755 1.00 0.00 H new ATOM 0 HG12 ILE A 68 10.392 5.117 0.778 1.00 0.00 H new ATOM 0 HG13 ILE A 68 10.772 5.919 2.289 1.00 0.00 H new ATOM 0 HG21 ILE A 68 9.753 6.616 -1.244 1.00 0.00 H new ATOM 0 HG22 ILE A 68 11.028 7.844 -1.430 1.00 0.00 H new ATOM 0 HG23 ILE A 68 11.463 6.155 -1.072 1.00 0.00 H new ATOM 0 HD11 ILE A 68 8.454 5.137 2.271 1.00 0.00 H new ATOM 0 HD12 ILE A 68 8.512 6.914 2.344 1.00 0.00 H new ATOM 0 HD13 ILE A 68 8.126 6.099 0.810 1.00 0.00 H new ATOM 1037 N THR A 69 12.231 9.615 2.600 1.00 0.00 N ATOM 1038 CA THR A 69 12.113 10.341 3.858 1.00 0.00 C ATOM 1039 C THR A 69 10.657 10.667 4.170 1.00 0.00 C ATOM 1040 O THR A 69 10.263 10.741 5.334 1.00 0.00 O ATOM 1041 CB THR A 69 12.926 11.649 3.829 1.00 0.00 C ATOM 1042 OG1 THR A 69 12.941 12.245 5.131 1.00 0.00 O ATOM 1043 CG2 THR A 69 12.339 12.629 2.824 1.00 0.00 C ATOM 0 H THR A 69 12.617 10.163 1.832 1.00 0.00 H new ATOM 0 HA THR A 69 12.511 9.691 4.637 1.00 0.00 H new ATOM 0 HB THR A 69 13.946 11.411 3.527 1.00 0.00 H new ATOM 0 HG1 THR A 69 13.461 13.075 5.105 1.00 0.00 H new ATOM 0 HG21 THR A 69 12.930 13.545 2.821 1.00 0.00 H new ATOM 0 HG22 THR A 69 12.355 12.184 1.829 1.00 0.00 H new ATOM 0 HG23 THR A 69 11.311 12.861 3.100 1.00 0.00 H new ATOM 1051 N SER A 70 9.862 10.862 3.123 1.00 0.00 N ATOM 1052 CA SER A 70 8.449 11.183 3.286 1.00 0.00 C ATOM 1053 C SER A 70 7.570 10.052 2.760 1.00 0.00 C ATOM 1054 O SER A 70 8.003 9.245 1.936 1.00 0.00 O ATOM 1055 CB SER A 70 8.113 12.486 2.557 1.00 0.00 C ATOM 1056 OG SER A 70 7.037 13.160 3.187 1.00 0.00 O ATOM 0 H SER A 70 10.172 10.803 2.153 1.00 0.00 H new ATOM 0 HA SER A 70 8.251 11.308 4.351 1.00 0.00 H new ATOM 0 HB2 SER A 70 8.990 13.133 2.538 1.00 0.00 H new ATOM 0 HB3 SER A 70 7.854 12.270 1.520 1.00 0.00 H new ATOM 0 HG SER A 70 6.843 13.990 2.703 1.00 0.00 H new ATOM 1062 N LEU A 71 6.333 10.000 3.241 1.00 0.00 N ATOM 1063 CA LEU A 71 5.391 8.969 2.820 1.00 0.00 C ATOM 1064 C LEU A 71 4.981 9.167 1.365 1.00 0.00 C ATOM 1065 O LEU A 71 4.614 8.214 0.676 1.00 0.00 O ATOM 1066 CB LEU A 71 4.152 8.985 3.718 1.00 0.00 C ATOM 1067 CG LEU A 71 4.407 8.817 5.216 1.00 0.00 C ATOM 1068 CD1 LEU A 71 3.122 9.026 6.003 1.00 0.00 C ATOM 1069 CD2 LEU A 71 4.995 7.444 5.507 1.00 0.00 C ATOM 0 H LEU A 71 5.959 10.660 3.923 1.00 0.00 H new ATOM 0 HA LEU A 71 5.885 8.002 2.910 1.00 0.00 H new ATOM 0 HB2 LEU A 71 3.627 9.928 3.563 1.00 0.00 H new ATOM 0 HB3 LEU A 71 3.482 8.190 3.392 1.00 0.00 H new ATOM 0 HG LEU A 71 5.128 9.572 5.529 1.00 0.00 H new ATOM 0 HD11 LEU A 71 3.323 8.902 7.067 1.00 0.00 H new ATOM 0 HD12 LEU A 71 2.742 10.031 5.820 1.00 0.00 H new ATOM 0 HD13 LEU A 71 2.379 8.294 5.687 1.00 0.00 H new ATOM 0 HD21 LEU A 71 5.170 7.343 6.578 1.00 0.00 H new ATOM 0 HD22 LEU A 71 4.298 6.673 5.178 1.00 0.00 H new ATOM 0 HD23 LEU A 71 5.939 7.332 4.973 1.00 0.00 H new ATOM 1081 N THR A 72 5.047 10.411 0.900 1.00 0.00 N ATOM 1082 CA THR A 72 4.684 10.734 -0.474 1.00 0.00 C ATOM 1083 C THR A 72 5.843 10.466 -1.426 1.00 0.00 C ATOM 1084 O THR A 72 5.638 10.241 -2.619 1.00 0.00 O ATOM 1085 CB THR A 72 4.252 12.207 -0.609 1.00 0.00 C ATOM 1086 OG1 THR A 72 3.804 12.465 -1.944 1.00 0.00 O ATOM 1087 CG2 THR A 72 5.402 13.141 -0.264 1.00 0.00 C ATOM 0 H THR A 72 5.349 11.211 1.456 1.00 0.00 H new ATOM 0 HA THR A 72 3.844 10.091 -0.739 1.00 0.00 H new ATOM 0 HB THR A 72 3.435 12.390 0.089 1.00 0.00 H new ATOM 0 HG1 THR A 72 3.530 13.403 -2.022 1.00 0.00 H new ATOM 0 HG21 THR A 72 5.074 14.175 -0.366 1.00 0.00 H new ATOM 0 HG22 THR A 72 5.721 12.961 0.763 1.00 0.00 H new ATOM 0 HG23 THR A 72 6.236 12.956 -0.941 1.00 0.00 H new ATOM 1095 N GLN A 73 7.060 10.492 -0.892 1.00 0.00 N ATOM 1096 CA GLN A 73 8.252 10.252 -1.697 1.00 0.00 C ATOM 1097 C GLN A 73 8.108 8.971 -2.513 1.00 0.00 C ATOM 1098 O GLN A 73 8.245 8.985 -3.737 1.00 0.00 O ATOM 1099 CB GLN A 73 9.488 10.164 -0.801 1.00 0.00 C ATOM 1100 CG GLN A 73 10.192 11.496 -0.602 1.00 0.00 C ATOM 1101 CD GLN A 73 11.278 11.742 -1.630 1.00 0.00 C ATOM 1102 OE1 GLN A 73 12.466 11.744 -1.306 1.00 0.00 O ATOM 1103 NE2 GLN A 73 10.876 11.952 -2.878 1.00 0.00 N ATOM 0 H GLN A 73 7.246 10.677 0.094 1.00 0.00 H new ATOM 0 HA GLN A 73 8.370 11.089 -2.386 1.00 0.00 H new ATOM 0 HB2 GLN A 73 9.194 9.769 0.172 1.00 0.00 H new ATOM 0 HB3 GLN A 73 10.191 9.452 -1.235 1.00 0.00 H new ATOM 0 HG2 GLN A 73 9.459 12.301 -0.654 1.00 0.00 H new ATOM 0 HG3 GLN A 73 10.629 11.526 0.396 1.00 0.00 H new ATOM 0 HE21 GLN A 73 9.881 11.942 -3.102 1.00 0.00 H new ATOM 0 HE22 GLN A 73 11.562 12.124 -3.613 1.00 0.00 H new ATOM 1112 N LEU A 74 7.833 7.867 -1.829 1.00 0.00 N ATOM 1113 CA LEU A 74 7.671 6.577 -2.490 1.00 0.00 C ATOM 1114 C LEU A 74 6.674 6.676 -3.641 1.00 0.00 C ATOM 1115 O LEU A 74 6.189 7.761 -3.965 1.00 0.00 O ATOM 1116 CB LEU A 74 7.204 5.521 -1.486 1.00 0.00 C ATOM 1117 CG LEU A 74 6.070 5.940 -0.550 1.00 0.00 C ATOM 1118 CD1 LEU A 74 4.752 6.008 -1.306 1.00 0.00 C ATOM 1119 CD2 LEU A 74 5.965 4.979 0.624 1.00 0.00 C ATOM 0 H LEU A 74 7.717 7.839 -0.816 1.00 0.00 H new ATOM 0 HA LEU A 74 8.639 6.281 -2.895 1.00 0.00 H new ATOM 0 HB2 LEU A 74 6.884 4.639 -2.040 1.00 0.00 H new ATOM 0 HB3 LEU A 74 8.059 5.223 -0.878 1.00 0.00 H new ATOM 0 HG LEU A 74 6.294 6.933 -0.161 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.956 6.308 -0.624 1.00 0.00 H new ATOM 0 HD12 LEU A 74 4.832 6.737 -2.112 1.00 0.00 H new ATOM 0 HD13 LEU A 74 4.521 5.028 -1.724 1.00 0.00 H new ATOM 0 HD21 LEU A 74 5.153 5.293 1.280 1.00 0.00 H new ATOM 0 HD22 LEU A 74 5.765 3.973 0.254 1.00 0.00 H new ATOM 0 HD23 LEU A 74 6.902 4.981 1.181 1.00 0.00 H new ATOM 1131 N THR A 75 6.370 5.536 -4.254 1.00 0.00 N ATOM 1132 CA THR A 75 5.431 5.494 -5.367 1.00 0.00 C ATOM 1133 C THR A 75 3.991 5.440 -4.870 1.00 0.00 C ATOM 1134 O THR A 75 3.633 4.576 -4.068 1.00 0.00 O ATOM 1135 CB THR A 75 5.693 4.280 -6.278 1.00 0.00 C ATOM 1136 OG1 THR A 75 7.050 4.295 -6.735 1.00 0.00 O ATOM 1137 CG2 THR A 75 4.750 4.285 -7.472 1.00 0.00 C ATOM 0 H THR A 75 6.761 4.629 -3.998 1.00 0.00 H new ATOM 0 HA THR A 75 5.581 6.409 -5.941 1.00 0.00 H new ATOM 0 HB THR A 75 5.515 3.374 -5.699 1.00 0.00 H new ATOM 0 HG1 THR A 75 7.209 3.519 -7.312 1.00 0.00 H new ATOM 0 HG21 THR A 75 4.954 3.418 -8.101 1.00 0.00 H new ATOM 0 HG22 THR A 75 3.719 4.244 -7.121 1.00 0.00 H new ATOM 0 HG23 THR A 75 4.900 5.196 -8.051 1.00 0.00 H new ATOM 1145 N ASP A 76 3.169 6.366 -5.349 1.00 0.00 N ATOM 1146 CA ASP A 76 1.766 6.423 -4.954 1.00 0.00 C ATOM 1147 C ASP A 76 0.997 5.229 -5.511 1.00 0.00 C ATOM 1148 O ASP A 76 1.348 4.683 -6.556 1.00 0.00 O ATOM 1149 CB ASP A 76 1.129 7.726 -5.439 1.00 0.00 C ATOM 1150 CG ASP A 76 1.904 8.950 -4.992 1.00 0.00 C ATOM 1151 OD1 ASP A 76 2.637 8.854 -3.985 1.00 0.00 O ATOM 1152 OD2 ASP A 76 1.779 10.004 -5.650 1.00 0.00 O ATOM 0 H ASP A 76 3.450 7.088 -6.012 1.00 0.00 H new ATOM 0 HA ASP A 76 1.719 6.388 -3.866 1.00 0.00 H new ATOM 0 HB2 ASP A 76 1.069 7.715 -6.527 1.00 0.00 H new ATOM 0 HB3 ASP A 76 0.107 7.789 -5.064 1.00 0.00 H new ATOM 1157 N ASN A 77 -0.055 4.827 -4.804 1.00 0.00 N ATOM 1158 CA ASN A 77 -0.874 3.697 -5.226 1.00 0.00 C ATOM 1159 C ASN A 77 -2.344 4.092 -5.314 1.00 0.00 C ATOM 1160 O ASN A 77 -3.170 3.635 -4.523 1.00 0.00 O ATOM 1161 CB ASN A 77 -0.706 2.527 -4.254 1.00 0.00 C ATOM 1162 CG ASN A 77 -0.955 1.185 -4.914 1.00 0.00 C ATOM 1163 OD1 ASN A 77 -0.041 0.573 -5.466 1.00 0.00 O ATOM 1164 ND2 ASN A 77 -2.199 0.722 -4.861 1.00 0.00 N ATOM 0 H ASN A 77 -0.360 5.268 -3.936 1.00 0.00 H new ATOM 0 HA ASN A 77 -0.540 3.389 -6.217 1.00 0.00 H new ATOM 0 HB2 ASN A 77 0.303 2.544 -3.841 1.00 0.00 H new ATOM 0 HB3 ASN A 77 -1.395 2.651 -3.418 1.00 0.00 H new ATOM 0 HD21 ASN A 77 -2.428 -0.175 -5.289 1.00 0.00 H new ATOM 0 HD22 ASN A 77 -2.925 1.264 -4.392 1.00 0.00 H new ATOM 1171 N LEU A 78 -2.665 4.945 -6.282 1.00 0.00 N ATOM 1172 CA LEU A 78 -4.036 5.402 -6.475 1.00 0.00 C ATOM 1173 C LEU A 78 -4.850 4.373 -7.253 1.00 0.00 C ATOM 1174 O LEU A 78 -6.057 4.530 -7.439 1.00 0.00 O ATOM 1175 CB LEU A 78 -4.049 6.742 -7.212 1.00 0.00 C ATOM 1176 CG LEU A 78 -3.113 6.854 -8.416 1.00 0.00 C ATOM 1177 CD1 LEU A 78 -1.719 7.270 -7.972 1.00 0.00 C ATOM 1178 CD2 LEU A 78 -3.062 5.537 -9.177 1.00 0.00 C ATOM 0 H LEU A 78 -1.994 5.333 -6.945 1.00 0.00 H new ATOM 0 HA LEU A 78 -4.491 5.530 -5.493 1.00 0.00 H new ATOM 0 HB2 LEU A 78 -5.067 6.939 -7.549 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -3.791 7.527 -6.502 1.00 0.00 H new ATOM 0 HG LEU A 78 -3.503 7.622 -9.084 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -1.067 7.344 -8.842 1.00 0.00 H new ATOM 0 HD12 LEU A 78 -1.770 8.238 -7.473 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.320 6.526 -7.282 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -2.391 5.636 -10.030 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -2.697 4.750 -8.518 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -4.061 5.281 -9.529 1.00 0.00 H new ATOM 1190 N THR A 79 -4.180 3.317 -7.705 1.00 0.00 N ATOM 1191 CA THR A 79 -4.840 2.260 -8.462 1.00 0.00 C ATOM 1192 C THR A 79 -6.001 1.662 -7.675 1.00 0.00 C ATOM 1193 O THR A 79 -7.056 1.366 -8.235 1.00 0.00 O ATOM 1194 CB THR A 79 -3.855 1.137 -8.835 1.00 0.00 C ATOM 1195 OG1 THR A 79 -4.529 0.126 -9.593 1.00 0.00 O ATOM 1196 CG2 THR A 79 -3.241 0.519 -7.588 1.00 0.00 C ATOM 0 H THR A 79 -3.181 3.171 -7.560 1.00 0.00 H new ATOM 0 HA THR A 79 -5.221 2.717 -9.375 1.00 0.00 H new ATOM 0 HB THR A 79 -3.056 1.570 -9.437 1.00 0.00 H new ATOM 0 HG1 THR A 79 -3.895 -0.584 -9.828 1.00 0.00 H new ATOM 0 HG21 THR A 79 -2.549 -0.272 -7.877 1.00 0.00 H new ATOM 0 HG22 THR A 79 -2.704 1.285 -7.029 1.00 0.00 H new ATOM 0 HG23 THR A 79 -4.030 0.100 -6.963 1.00 0.00 H new ATOM 1204 N VAL A 80 -5.799 1.488 -6.373 1.00 0.00 N ATOM 1205 CA VAL A 80 -6.830 0.927 -5.508 1.00 0.00 C ATOM 1206 C VAL A 80 -8.018 1.873 -5.383 1.00 0.00 C ATOM 1207 O VAL A 80 -9.161 1.437 -5.240 1.00 0.00 O ATOM 1208 CB VAL A 80 -6.279 0.624 -4.101 1.00 0.00 C ATOM 1209 CG1 VAL A 80 -5.261 -0.505 -4.158 1.00 0.00 C ATOM 1210 CG2 VAL A 80 -5.666 1.875 -3.490 1.00 0.00 C ATOM 0 H VAL A 80 -4.931 1.727 -5.894 1.00 0.00 H new ATOM 0 HA VAL A 80 -7.158 -0.004 -5.970 1.00 0.00 H new ATOM 0 HB VAL A 80 -7.105 0.304 -3.466 1.00 0.00 H new ATOM 0 HG11 VAL A 80 -4.883 -0.705 -3.155 1.00 0.00 H new ATOM 0 HG12 VAL A 80 -5.736 -1.403 -4.553 1.00 0.00 H new ATOM 0 HG13 VAL A 80 -4.434 -0.217 -4.807 1.00 0.00 H new ATOM 0 HG21 VAL A 80 -5.282 1.644 -2.497 1.00 0.00 H new ATOM 0 HG22 VAL A 80 -4.850 2.226 -4.122 1.00 0.00 H new ATOM 0 HG23 VAL A 80 -6.426 2.652 -3.413 1.00 0.00 H new ATOM 1220 N LEU A 81 -7.742 3.171 -5.440 1.00 0.00 N ATOM 1221 CA LEU A 81 -8.789 4.182 -5.334 1.00 0.00 C ATOM 1222 C LEU A 81 -9.544 4.323 -6.652 1.00 0.00 C ATOM 1223 O LEU A 81 -10.748 4.578 -6.666 1.00 0.00 O ATOM 1224 CB LEU A 81 -8.186 5.529 -4.932 1.00 0.00 C ATOM 1225 CG LEU A 81 -7.287 5.519 -3.695 1.00 0.00 C ATOM 1226 CD1 LEU A 81 -6.612 6.871 -3.515 1.00 0.00 C ATOM 1227 CD2 LEU A 81 -8.089 5.152 -2.456 1.00 0.00 C ATOM 0 H LEU A 81 -6.802 3.549 -5.559 1.00 0.00 H new ATOM 0 HA LEU A 81 -9.493 3.862 -4.565 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -7.608 5.912 -5.773 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.001 6.232 -4.759 1.00 0.00 H new ATOM 0 HG LEU A 81 -6.513 4.765 -3.838 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -5.976 6.845 -2.630 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -6.004 7.094 -4.392 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.371 7.644 -3.394 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -7.433 5.150 -1.585 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -8.885 5.882 -2.309 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -8.524 4.161 -2.585 1.00 0.00 H new