USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 433 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 58 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 60 ASN : amide:sc= -4.57 X(o=-4.6,f=-4.3!) USER MOD Set 2.1: A 38 CYS SG : rot -136:sc= 0.0558 USER MOD Set 2.2: A 41 CYS SG : rot -115:sc= -2.45 USER MOD Set 2.3: A 61 CYS SG : rot 150:sc= 0.558 USER MOD Set 2.4: A 63 GLN : amide:sc= -0.926 K(o=-1.9,f=-3.8!) USER MOD Set 2.5: A 64 CYS SG : rot -58:sc= 0.662 USER MOD Set 2.6: A 66 THR OG1 : rot 98:sc= 0.17 USER MOD Set 3.1: A 19 CYS SG : rot 23:sc= -0.693 USER MOD Set 3.2: A 22 CYS SG : rot -49:sc= -0.665 USER MOD Set 3.3: A 46 CYS SG : rot -47:sc= -2.83! USER MOD Set 3.4: A 49 CYS SG : rot 93:sc= 0.677! USER MOD Single : A 17 GLN : amide:sc=-0.00268 K(o=-0.0027,f=-0.92) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0.24) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.00237 USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 TYR OH : rot -38:sc= 1.56 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 LYS NZ :NH3+ -116:sc= 0.51 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 190 N ASP A 15 -7.780 17.783 4.987 1.00 0.00 N ATOM 191 CA ASP A 15 -8.885 17.274 4.182 1.00 0.00 C ATOM 192 C ASP A 15 -9.134 15.798 4.474 1.00 0.00 C ATOM 193 O ASP A 15 -10.275 15.375 4.659 1.00 0.00 O ATOM 194 CB ASP A 15 -8.591 17.470 2.694 1.00 0.00 C ATOM 195 CG ASP A 15 -8.250 18.907 2.355 1.00 0.00 C ATOM 196 OD1 ASP A 15 -7.266 19.433 2.918 1.00 0.00 O ATOM 197 OD2 ASP A 15 -8.965 19.507 1.526 1.00 0.00 O ATOM 0 HA ASP A 15 -9.783 17.834 4.444 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -7.762 16.825 2.402 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.458 17.158 2.111 1.00 0.00 H new ATOM 202 N GLY A 16 -8.059 15.017 4.513 1.00 0.00 N ATOM 203 CA GLY A 16 -8.183 13.596 4.782 1.00 0.00 C ATOM 204 C GLY A 16 -7.040 12.793 4.193 1.00 0.00 C ATOM 205 O GLY A 16 -6.530 11.871 4.829 1.00 0.00 O ATOM 0 H GLY A 16 -7.104 15.343 4.363 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -8.219 13.435 5.859 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.126 13.233 4.374 1.00 0.00 H new ATOM 209 N GLN A 17 -6.638 13.143 2.976 1.00 0.00 N ATOM 210 CA GLN A 17 -5.549 12.445 2.302 1.00 0.00 C ATOM 211 C GLN A 17 -4.491 11.992 3.302 1.00 0.00 C ATOM 212 O GLN A 17 -3.858 10.951 3.123 1.00 0.00 O ATOM 213 CB GLN A 17 -4.913 13.349 1.244 1.00 0.00 C ATOM 214 CG GLN A 17 -5.854 13.707 0.105 1.00 0.00 C ATOM 215 CD GLN A 17 -5.307 14.811 -0.779 1.00 0.00 C ATOM 216 OE1 GLN A 17 -4.622 15.718 -0.306 1.00 0.00 O ATOM 217 NE2 GLN A 17 -5.607 14.739 -2.071 1.00 0.00 N ATOM 0 H GLN A 17 -7.049 13.905 2.437 1.00 0.00 H new ATOM 0 HA GLN A 17 -5.964 11.563 1.815 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.568 14.266 1.721 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -4.033 12.852 0.835 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -6.039 12.820 -0.501 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -6.814 14.018 0.516 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -6.178 13.969 -2.420 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -5.266 15.453 -2.714 1.00 0.00 H new ATOM 226 N PHE A 18 -4.304 12.779 4.356 1.00 0.00 N ATOM 227 CA PHE A 18 -3.321 12.459 5.385 1.00 0.00 C ATOM 228 C PHE A 18 -3.624 11.108 6.025 1.00 0.00 C ATOM 229 O PHE A 18 -4.722 10.883 6.536 1.00 0.00 O ATOM 230 CB PHE A 18 -3.299 13.551 6.456 1.00 0.00 C ATOM 231 CG PHE A 18 -3.057 14.927 5.906 1.00 0.00 C ATOM 232 CD1 PHE A 18 -4.108 15.687 5.417 1.00 0.00 C ATOM 233 CD2 PHE A 18 -1.779 15.460 5.875 1.00 0.00 C ATOM 234 CE1 PHE A 18 -3.888 16.954 4.910 1.00 0.00 C ATOM 235 CE2 PHE A 18 -1.553 16.727 5.370 1.00 0.00 C ATOM 236 CZ PHE A 18 -2.609 17.474 4.885 1.00 0.00 C ATOM 0 H PHE A 18 -4.820 13.643 4.520 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.341 12.405 4.912 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.249 13.544 6.990 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.522 13.318 7.185 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.110 15.285 5.432 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -0.949 14.879 6.250 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.716 17.537 4.534 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.552 17.132 5.355 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.435 18.463 4.487 1.00 0.00 H new ATOM 246 N CYS A 19 -2.644 10.211 5.993 1.00 0.00 N ATOM 247 CA CYS A 19 -2.805 8.882 6.568 1.00 0.00 C ATOM 248 C CYS A 19 -3.321 8.968 8.002 1.00 0.00 C ATOM 249 O CYS A 19 -3.027 9.922 8.721 1.00 0.00 O ATOM 250 CB CYS A 19 -1.474 8.126 6.538 1.00 0.00 C ATOM 251 SG CYS A 19 -1.536 6.481 7.318 1.00 0.00 S ATOM 0 H CYS A 19 -1.730 10.381 5.574 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.537 8.341 5.969 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.156 8.013 5.502 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.716 8.726 7.041 1.00 0.00 H new ATOM 0 HG CYS A 19 -2.762 6.050 7.325 1.00 0.00 H new ATOM 256 N GLU A 20 -4.092 7.964 8.409 1.00 0.00 N ATOM 257 CA GLU A 20 -4.649 7.927 9.756 1.00 0.00 C ATOM 258 C GLU A 20 -3.851 6.982 10.649 1.00 0.00 C ATOM 259 O GLU A 20 -3.644 7.256 11.832 1.00 0.00 O ATOM 260 CB GLU A 20 -6.115 7.491 9.713 1.00 0.00 C ATOM 261 CG GLU A 20 -7.065 8.593 9.277 1.00 0.00 C ATOM 262 CD GLU A 20 -7.496 9.482 10.428 1.00 0.00 C ATOM 263 OE1 GLU A 20 -6.681 9.696 11.349 1.00 0.00 O ATOM 264 OE2 GLU A 20 -8.648 9.963 10.406 1.00 0.00 O ATOM 0 H GLU A 20 -4.345 7.166 7.826 1.00 0.00 H new ATOM 0 HA GLU A 20 -4.588 8.931 10.175 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -6.214 6.646 9.031 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -6.410 7.139 10.702 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.582 9.203 8.513 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.947 8.146 8.818 1.00 0.00 H new ATOM 271 N ILE A 21 -3.407 5.869 10.075 1.00 0.00 N ATOM 272 CA ILE A 21 -2.632 4.883 10.818 1.00 0.00 C ATOM 273 C ILE A 21 -1.475 5.541 11.563 1.00 0.00 C ATOM 274 O ILE A 21 -1.373 5.441 12.786 1.00 0.00 O ATOM 275 CB ILE A 21 -2.074 3.789 9.889 1.00 0.00 C ATOM 276 CG1 ILE A 21 -3.214 3.085 9.151 1.00 0.00 C ATOM 277 CG2 ILE A 21 -1.252 2.786 10.686 1.00 0.00 C ATOM 278 CD1 ILE A 21 -2.744 2.187 8.028 1.00 0.00 C ATOM 0 H ILE A 21 -3.571 5.627 9.098 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.311 4.425 11.538 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.423 4.257 9.150 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.786 2.492 9.864 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.892 3.836 8.745 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -0.864 2.019 10.016 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.421 3.299 11.169 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.882 2.321 11.444 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.606 1.721 7.550 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -2.197 2.779 7.294 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.090 1.413 8.430 1.00 0.00 H new ATOM 290 N CYS A 22 -0.607 6.216 10.817 1.00 0.00 N ATOM 291 CA CYS A 22 0.542 6.893 11.406 1.00 0.00 C ATOM 292 C CYS A 22 0.313 8.400 11.468 1.00 0.00 C ATOM 293 O CYS A 22 0.613 9.044 12.473 1.00 0.00 O ATOM 294 CB CYS A 22 1.807 6.592 10.598 1.00 0.00 C ATOM 295 SG CYS A 22 1.822 7.336 8.935 1.00 0.00 S ATOM 0 H CYS A 22 -0.677 6.309 9.804 1.00 0.00 H new ATOM 0 HA CYS A 22 0.670 6.520 12.422 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.674 6.951 11.153 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.915 5.512 10.502 1.00 0.00 H new ATOM 0 HG CYS A 22 0.700 7.075 8.333 1.00 0.00 H new ATOM 300 N GLY A 23 -0.222 8.958 10.386 1.00 0.00 N ATOM 301 CA GLY A 23 -0.484 10.384 10.338 1.00 0.00 C ATOM 302 C GLY A 23 0.149 11.049 9.132 1.00 0.00 C ATOM 303 O GLY A 23 -0.463 11.908 8.496 1.00 0.00 O ATOM 0 H GLY A 23 -0.479 8.447 9.541 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.561 10.552 10.318 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.105 10.851 11.247 1.00 0.00 H new ATOM 307 N ASP A 24 1.378 10.654 8.817 1.00 0.00 N ATOM 308 CA ASP A 24 2.094 11.219 7.680 1.00 0.00 C ATOM 309 C ASP A 24 1.136 11.531 6.534 1.00 0.00 C ATOM 310 O ASP A 24 0.139 10.836 6.340 1.00 0.00 O ATOM 311 CB ASP A 24 3.180 10.253 7.204 1.00 0.00 C ATOM 312 CG ASP A 24 4.372 10.214 8.140 1.00 0.00 C ATOM 313 OD1 ASP A 24 4.171 10.366 9.363 1.00 0.00 O ATOM 314 OD2 ASP A 24 5.506 10.032 7.649 1.00 0.00 O ATOM 0 H ASP A 24 1.899 9.945 9.333 1.00 0.00 H new ATOM 0 HA ASP A 24 2.561 12.150 8.002 1.00 0.00 H new ATOM 0 HB2 ASP A 24 2.758 9.252 7.116 1.00 0.00 H new ATOM 0 HB3 ASP A 24 3.513 10.547 6.209 1.00 0.00 H new ATOM 319 N GLN A 25 1.445 12.581 5.780 1.00 0.00 N ATOM 320 CA GLN A 25 0.610 12.985 4.656 1.00 0.00 C ATOM 321 C GLN A 25 0.813 12.055 3.464 1.00 0.00 C ATOM 322 O GLN A 25 1.896 12.005 2.881 1.00 0.00 O ATOM 323 CB GLN A 25 0.925 14.427 4.252 1.00 0.00 C ATOM 324 CG GLN A 25 0.141 14.904 3.040 1.00 0.00 C ATOM 325 CD GLN A 25 0.749 16.137 2.401 1.00 0.00 C ATOM 326 OE1 GLN A 25 0.591 17.251 2.901 1.00 0.00 O ATOM 327 NE2 GLN A 25 1.448 15.944 1.289 1.00 0.00 N ATOM 0 H GLN A 25 2.267 13.167 5.927 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.432 12.922 4.969 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.713 15.086 5.094 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.991 14.512 4.041 1.00 0.00 H new ATOM 0 HG2 GLN A 25 0.095 14.102 2.303 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -0.885 15.122 3.338 1.00 0.00 H new ATOM 0 HE21 GLN A 25 1.553 15.003 0.910 1.00 0.00 H new ATOM 0 HE22 GLN A 25 1.880 16.737 0.814 1.00 0.00 H new ATOM 336 N ILE A 26 -0.235 11.320 3.109 1.00 0.00 N ATOM 337 CA ILE A 26 -0.172 10.392 1.987 1.00 0.00 C ATOM 338 C ILE A 26 0.217 11.111 0.700 1.00 0.00 C ATOM 339 O ILE A 26 -0.546 11.920 0.174 1.00 0.00 O ATOM 340 CB ILE A 26 -1.517 9.673 1.774 1.00 0.00 C ATOM 341 CG1 ILE A 26 -1.909 8.895 3.032 1.00 0.00 C ATOM 342 CG2 ILE A 26 -1.436 8.742 0.573 1.00 0.00 C ATOM 343 CD1 ILE A 26 -3.273 8.247 2.940 1.00 0.00 C ATOM 0 H ILE A 26 -1.138 11.349 3.582 1.00 0.00 H new ATOM 0 HA ILE A 26 0.591 9.653 2.232 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.285 10.421 1.578 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -1.161 8.125 3.221 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -1.893 9.571 3.887 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.394 8.241 0.436 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.197 9.320 -0.320 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.658 7.997 0.742 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -3.485 7.713 3.866 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.031 9.015 2.782 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.287 7.546 2.105 1.00 0.00 H new ATOM 355 N GLY A 27 1.410 10.809 0.196 1.00 0.00 N ATOM 356 CA GLY A 27 1.879 11.435 -1.027 1.00 0.00 C ATOM 357 C GLY A 27 1.127 10.951 -2.251 1.00 0.00 C ATOM 358 O GLY A 27 -0.069 10.662 -2.180 1.00 0.00 O ATOM 0 H GLY A 27 2.060 10.142 0.613 1.00 0.00 H new ATOM 0 HA2 GLY A 27 1.772 12.516 -0.942 1.00 0.00 H new ATOM 0 HA3 GLY A 27 2.942 11.229 -1.152 1.00 0.00 H new ATOM 362 N LEU A 28 1.827 10.863 -3.376 1.00 0.00 N ATOM 363 CA LEU A 28 1.217 10.412 -4.623 1.00 0.00 C ATOM 364 C LEU A 28 1.816 9.083 -5.072 1.00 0.00 C ATOM 365 O LEU A 28 2.797 8.606 -4.501 1.00 0.00 O ATOM 366 CB LEU A 28 1.407 11.465 -5.716 1.00 0.00 C ATOM 367 CG LEU A 28 0.835 12.852 -5.419 1.00 0.00 C ATOM 368 CD1 LEU A 28 1.298 13.855 -6.463 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.685 12.801 -5.362 1.00 0.00 C ATOM 0 H LEU A 28 2.817 11.098 -3.451 1.00 0.00 H new ATOM 0 HA LEU A 28 0.151 10.268 -4.447 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.474 11.568 -5.911 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.950 11.094 -6.633 1.00 0.00 H new ATOM 0 HG LEU A 28 1.204 13.176 -4.446 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.881 14.836 -6.235 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.386 13.913 -6.455 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.959 13.537 -7.449 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.075 13.797 -5.150 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.074 12.456 -6.320 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.997 12.114 -4.575 1.00 0.00 H new ATOM 381 N THR A 29 1.220 8.489 -6.101 1.00 0.00 N ATOM 382 CA THR A 29 1.694 7.215 -6.628 1.00 0.00 C ATOM 383 C THR A 29 2.808 7.423 -7.647 1.00 0.00 C ATOM 384 O THR A 29 3.218 8.553 -7.913 1.00 0.00 O ATOM 385 CB THR A 29 0.552 6.420 -7.288 1.00 0.00 C ATOM 386 OG1 THR A 29 0.110 7.089 -8.474 1.00 0.00 O ATOM 387 CG2 THR A 29 -0.617 6.254 -6.329 1.00 0.00 C ATOM 0 H THR A 29 0.408 8.870 -6.586 1.00 0.00 H new ATOM 0 HA THR A 29 2.080 6.647 -5.782 1.00 0.00 H new ATOM 0 HB THR A 29 0.931 5.432 -7.549 1.00 0.00 H new ATOM 0 HG1 THR A 29 -0.615 6.576 -8.888 1.00 0.00 H new ATOM 0 HG21 THR A 29 -1.411 5.689 -6.818 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.285 5.718 -5.440 1.00 0.00 H new ATOM 0 HG23 THR A 29 -0.994 7.236 -6.041 1.00 0.00 H new ATOM 395 N VAL A 30 3.295 6.325 -8.217 1.00 0.00 N ATOM 396 CA VAL A 30 4.361 6.387 -9.210 1.00 0.00 C ATOM 397 C VAL A 30 3.982 7.303 -10.368 1.00 0.00 C ATOM 398 O VAL A 30 4.804 8.079 -10.853 1.00 0.00 O ATOM 399 CB VAL A 30 4.695 4.989 -9.763 1.00 0.00 C ATOM 400 CG1 VAL A 30 5.774 5.081 -10.832 1.00 0.00 C ATOM 401 CG2 VAL A 30 5.125 4.060 -8.638 1.00 0.00 C ATOM 0 H VAL A 30 2.968 5.382 -8.008 1.00 0.00 H new ATOM 0 HA VAL A 30 5.240 6.789 -8.706 1.00 0.00 H new ATOM 0 HB VAL A 30 3.797 4.575 -10.222 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.997 4.084 -11.211 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.423 5.710 -11.650 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.676 5.516 -10.402 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.357 3.077 -9.047 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.009 4.467 -8.148 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.317 3.970 -7.912 1.00 0.00 H new ATOM 411 N GLU A 31 2.730 7.208 -10.805 1.00 0.00 N ATOM 412 CA GLU A 31 2.242 8.028 -11.907 1.00 0.00 C ATOM 413 C GLU A 31 2.120 9.489 -11.485 1.00 0.00 C ATOM 414 O GLU A 31 2.720 10.375 -12.093 1.00 0.00 O ATOM 415 CB GLU A 31 0.887 7.512 -12.395 1.00 0.00 C ATOM 416 CG GLU A 31 0.991 6.337 -13.352 1.00 0.00 C ATOM 417 CD GLU A 31 2.002 6.573 -14.458 1.00 0.00 C ATOM 418 OE1 GLU A 31 2.040 7.700 -14.995 1.00 0.00 O ATOM 419 OE2 GLU A 31 2.754 5.632 -14.786 1.00 0.00 O ATOM 0 H GLU A 31 2.036 6.572 -10.413 1.00 0.00 H new ATOM 0 HA GLU A 31 2.963 7.962 -12.722 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.289 7.216 -11.533 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.354 8.325 -12.888 1.00 0.00 H new ATOM 0 HG2 GLU A 31 1.270 5.443 -12.795 1.00 0.00 H new ATOM 0 HG3 GLU A 31 0.013 6.145 -13.794 1.00 0.00 H new ATOM 426 N GLY A 32 1.338 9.734 -10.438 1.00 0.00 N ATOM 427 CA GLY A 32 1.150 11.088 -9.952 1.00 0.00 C ATOM 428 C GLY A 32 -0.253 11.328 -9.430 1.00 0.00 C ATOM 429 O GLY A 32 -0.806 12.416 -9.594 1.00 0.00 O ATOM 0 H GLY A 32 0.831 9.018 -9.918 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.869 11.289 -9.158 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.360 11.792 -10.757 1.00 0.00 H new ATOM 433 N ASP A 33 -0.830 10.310 -8.802 1.00 0.00 N ATOM 434 CA ASP A 33 -2.178 10.415 -8.255 1.00 0.00 C ATOM 435 C ASP A 33 -2.197 10.029 -6.779 1.00 0.00 C ATOM 436 O ASP A 33 -1.268 9.391 -6.281 1.00 0.00 O ATOM 437 CB ASP A 33 -3.141 9.523 -9.040 1.00 0.00 C ATOM 438 CG ASP A 33 -3.345 10.003 -10.463 1.00 0.00 C ATOM 439 OD1 ASP A 33 -2.378 10.524 -11.058 1.00 0.00 O ATOM 440 OD2 ASP A 33 -4.471 9.856 -10.983 1.00 0.00 O ATOM 0 H ASP A 33 -0.386 9.403 -8.659 1.00 0.00 H new ATOM 0 HA ASP A 33 -2.500 11.452 -8.345 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -2.756 8.503 -9.055 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.103 9.493 -8.528 1.00 0.00 H new ATOM 445 N LEU A 34 -3.259 10.422 -6.084 1.00 0.00 N ATOM 446 CA LEU A 34 -3.398 10.118 -4.663 1.00 0.00 C ATOM 447 C LEU A 34 -3.375 8.612 -4.423 1.00 0.00 C ATOM 448 O LEU A 34 -4.147 7.865 -5.025 1.00 0.00 O ATOM 449 CB LEU A 34 -4.699 10.713 -4.120 1.00 0.00 C ATOM 450 CG LEU A 34 -4.813 10.799 -2.598 1.00 0.00 C ATOM 451 CD1 LEU A 34 -4.746 9.412 -1.978 1.00 0.00 C ATOM 452 CD2 LEU A 34 -3.720 11.693 -2.031 1.00 0.00 C ATOM 0 H LEU A 34 -4.036 10.951 -6.480 1.00 0.00 H new ATOM 0 HA LEU A 34 -2.554 10.563 -4.137 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -4.816 11.716 -4.530 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -5.532 10.117 -4.494 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.779 11.239 -2.349 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.829 9.494 -0.894 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.565 8.803 -2.360 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -3.796 8.944 -2.235 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.817 11.743 -0.946 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.744 11.283 -2.290 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.815 12.695 -2.450 1.00 0.00 H new ATOM 464 N PHE A 35 -2.486 8.173 -3.539 1.00 0.00 N ATOM 465 CA PHE A 35 -2.362 6.756 -3.218 1.00 0.00 C ATOM 466 C PHE A 35 -3.558 6.277 -2.400 1.00 0.00 C ATOM 467 O PHE A 35 -3.546 6.334 -1.170 1.00 0.00 O ATOM 468 CB PHE A 35 -1.066 6.497 -2.448 1.00 0.00 C ATOM 469 CG PHE A 35 -0.877 5.058 -2.059 1.00 0.00 C ATOM 470 CD1 PHE A 35 -0.222 4.178 -2.905 1.00 0.00 C ATOM 471 CD2 PHE A 35 -1.355 4.586 -0.847 1.00 0.00 C ATOM 472 CE1 PHE A 35 -0.047 2.854 -2.550 1.00 0.00 C ATOM 473 CE2 PHE A 35 -1.183 3.262 -0.487 1.00 0.00 C ATOM 474 CZ PHE A 35 -0.528 2.396 -1.339 1.00 0.00 C ATOM 0 H PHE A 35 -1.840 8.778 -3.032 1.00 0.00 H new ATOM 0 HA PHE A 35 -2.338 6.198 -4.154 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.221 6.814 -3.058 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -1.058 7.112 -1.548 1.00 0.00 H new ATOM 0 HD1 PHE A 35 0.156 4.531 -3.853 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -1.868 5.260 -0.176 1.00 0.00 H new ATOM 0 HE1 PHE A 35 0.465 2.178 -3.219 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -1.561 2.906 0.460 1.00 0.00 H new ATOM 0 HZ PHE A 35 -0.392 1.362 -1.059 1.00 0.00 H new ATOM 484 N VAL A 36 -4.591 5.807 -3.092 1.00 0.00 N ATOM 485 CA VAL A 36 -5.795 5.318 -2.431 1.00 0.00 C ATOM 486 C VAL A 36 -5.595 3.903 -1.900 1.00 0.00 C ATOM 487 O VAL A 36 -5.961 2.927 -2.552 1.00 0.00 O ATOM 488 CB VAL A 36 -7.004 5.330 -3.386 1.00 0.00 C ATOM 489 CG1 VAL A 36 -8.229 4.741 -2.704 1.00 0.00 C ATOM 490 CG2 VAL A 36 -7.283 6.743 -3.874 1.00 0.00 C ATOM 0 H VAL A 36 -4.618 5.755 -4.110 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.993 5.991 -1.597 1.00 0.00 H new ATOM 0 HB VAL A 36 -6.767 4.711 -4.252 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -9.073 4.758 -3.394 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -8.022 3.712 -2.409 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -8.472 5.330 -1.820 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -8.140 6.733 -4.547 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -7.499 7.386 -3.021 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -6.410 7.124 -4.404 1.00 0.00 H new ATOM 500 N ALA A 37 -5.010 3.801 -0.710 1.00 0.00 N ATOM 501 CA ALA A 37 -4.763 2.506 -0.090 1.00 0.00 C ATOM 502 C ALA A 37 -5.988 1.604 -0.194 1.00 0.00 C ATOM 503 O ALA A 37 -5.933 0.532 -0.797 1.00 0.00 O ATOM 504 CB ALA A 37 -4.361 2.686 1.367 1.00 0.00 C ATOM 0 H ALA A 37 -4.699 4.600 -0.157 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.944 2.026 -0.625 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.180 1.710 1.818 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -3.453 3.286 1.422 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.163 3.191 1.906 1.00 0.00 H new ATOM 510 N CYS A 38 -7.093 2.045 0.398 1.00 0.00 N ATOM 511 CA CYS A 38 -8.333 1.277 0.373 1.00 0.00 C ATOM 512 C CYS A 38 -9.443 2.060 -0.323 1.00 0.00 C ATOM 513 O CYS A 38 -9.537 3.279 -0.186 1.00 0.00 O ATOM 514 CB CYS A 38 -8.762 0.916 1.796 1.00 0.00 C ATOM 515 SG CYS A 38 -10.005 -0.414 1.883 1.00 0.00 S ATOM 0 H CYS A 38 -7.155 2.930 0.901 1.00 0.00 H new ATOM 0 HA CYS A 38 -8.153 0.360 -0.188 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -7.882 0.614 2.364 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -9.164 1.806 2.280 1.00 0.00 H new ATOM 0 HG CYS A 38 -10.926 -0.092 2.743 1.00 0.00 H new ATOM 520 N ASN A 39 -10.282 1.349 -1.069 1.00 0.00 N ATOM 521 CA ASN A 39 -11.386 1.977 -1.786 1.00 0.00 C ATOM 522 C ASN A 39 -12.729 1.489 -1.251 1.00 0.00 C ATOM 523 O ASN A 39 -13.689 2.255 -1.165 1.00 0.00 O ATOM 524 CB ASN A 39 -11.283 1.680 -3.284 1.00 0.00 C ATOM 525 CG ASN A 39 -12.442 2.263 -4.070 1.00 0.00 C ATOM 526 OD1 ASN A 39 -12.634 3.479 -4.103 1.00 0.00 O ATOM 527 ND2 ASN A 39 -13.220 1.396 -4.707 1.00 0.00 N ATOM 0 H ASN A 39 -10.219 0.339 -1.193 1.00 0.00 H new ATOM 0 HA ASN A 39 -11.322 3.054 -1.630 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -10.347 2.085 -3.668 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -11.250 0.601 -3.436 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -14.015 1.729 -5.252 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -13.023 0.397 -4.651 1.00 0.00 H new ATOM 534 N GLU A 40 -12.789 0.210 -0.893 1.00 0.00 N ATOM 535 CA GLU A 40 -14.014 -0.379 -0.366 1.00 0.00 C ATOM 536 C GLU A 40 -14.641 0.525 0.692 1.00 0.00 C ATOM 537 O GLU A 40 -15.780 0.970 0.549 1.00 0.00 O ATOM 538 CB GLU A 40 -13.728 -1.759 0.230 1.00 0.00 C ATOM 539 CG GLU A 40 -14.910 -2.711 0.155 1.00 0.00 C ATOM 540 CD GLU A 40 -15.539 -2.753 -1.224 1.00 0.00 C ATOM 541 OE1 GLU A 40 -14.801 -2.989 -2.204 1.00 0.00 O ATOM 542 OE2 GLU A 40 -16.767 -2.552 -1.324 1.00 0.00 O ATOM 0 H GLU A 40 -12.004 -0.438 -0.958 1.00 0.00 H new ATOM 0 HA GLU A 40 -14.719 -0.487 -1.190 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -12.881 -2.203 -0.293 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -13.433 -1.641 1.273 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -14.583 -3.713 0.431 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -15.662 -2.409 0.884 1.00 0.00 H new ATOM 549 N CYS A 41 -13.890 0.790 1.755 1.00 0.00 N ATOM 550 CA CYS A 41 -14.370 1.639 2.839 1.00 0.00 C ATOM 551 C CYS A 41 -13.829 3.059 2.698 1.00 0.00 C ATOM 552 O CYS A 41 -14.539 4.032 2.948 1.00 0.00 O ATOM 553 CB CYS A 41 -13.957 1.056 4.192 1.00 0.00 C ATOM 554 SG CYS A 41 -12.207 1.329 4.617 1.00 0.00 S ATOM 0 H CYS A 41 -12.946 0.429 1.889 1.00 0.00 H new ATOM 0 HA CYS A 41 -15.458 1.676 2.784 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -14.581 1.495 4.970 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -14.156 -0.016 4.190 1.00 0.00 H new ATOM 0 HG CYS A 41 -11.591 0.186 4.675 1.00 0.00 H new ATOM 559 N GLY A 42 -12.566 3.168 2.296 1.00 0.00 N ATOM 560 CA GLY A 42 -11.951 4.472 2.129 1.00 0.00 C ATOM 561 C GLY A 42 -11.035 4.833 3.281 1.00 0.00 C ATOM 562 O GLY A 42 -10.978 5.989 3.700 1.00 0.00 O ATOM 0 H GLY A 42 -11.958 2.377 2.083 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -11.383 4.486 1.199 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -12.730 5.229 2.038 1.00 0.00 H new ATOM 566 N PHE A 43 -10.317 3.841 3.797 1.00 0.00 N ATOM 567 CA PHE A 43 -9.400 4.059 4.910 1.00 0.00 C ATOM 568 C PHE A 43 -8.061 4.596 4.415 1.00 0.00 C ATOM 569 O PHE A 43 -7.388 3.986 3.583 1.00 0.00 O ATOM 570 CB PHE A 43 -9.186 2.757 5.684 1.00 0.00 C ATOM 571 CG PHE A 43 -8.494 2.950 7.003 1.00 0.00 C ATOM 572 CD1 PHE A 43 -8.952 3.894 7.909 1.00 0.00 C ATOM 573 CD2 PHE A 43 -7.386 2.189 7.338 1.00 0.00 C ATOM 574 CE1 PHE A 43 -8.316 4.075 9.123 1.00 0.00 C ATOM 575 CE2 PHE A 43 -6.746 2.365 8.550 1.00 0.00 C ATOM 576 CZ PHE A 43 -7.213 3.308 9.444 1.00 0.00 C ATOM 0 H PHE A 43 -10.352 2.878 3.462 1.00 0.00 H new ATOM 0 HA PHE A 43 -9.844 4.800 5.575 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -10.152 2.283 5.856 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -8.599 2.072 5.072 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -9.815 4.495 7.664 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -7.018 1.449 6.643 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -8.681 4.815 9.820 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -5.882 1.766 8.798 1.00 0.00 H new ATOM 0 HZ PHE A 43 -6.716 3.446 10.393 1.00 0.00 H new ATOM 586 N PRO A 44 -7.664 5.766 4.937 1.00 0.00 N ATOM 587 CA PRO A 44 -6.402 6.412 4.562 1.00 0.00 C ATOM 588 C PRO A 44 -5.186 5.654 5.084 1.00 0.00 C ATOM 589 O PRO A 44 -5.086 5.367 6.276 1.00 0.00 O ATOM 590 CB PRO A 44 -6.499 7.789 5.224 1.00 0.00 C ATOM 591 CG PRO A 44 -7.427 7.593 6.373 1.00 0.00 C ATOM 592 CD PRO A 44 -8.415 6.548 5.933 1.00 0.00 C ATOM 0 HA PRO A 44 -6.269 6.452 3.481 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.522 8.137 5.559 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -6.882 8.536 4.529 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -6.885 7.268 7.261 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -7.932 8.524 6.630 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -8.742 5.928 6.767 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -9.309 6.997 5.500 1.00 0.00 H new ATOM 600 N ALA A 45 -4.263 5.334 4.183 1.00 0.00 N ATOM 601 CA ALA A 45 -3.052 4.612 4.553 1.00 0.00 C ATOM 602 C ALA A 45 -1.921 4.897 3.571 1.00 0.00 C ATOM 603 O ALA A 45 -1.984 4.505 2.405 1.00 0.00 O ATOM 604 CB ALA A 45 -3.329 3.118 4.624 1.00 0.00 C ATOM 0 H ALA A 45 -4.331 5.563 3.191 1.00 0.00 H new ATOM 0 HA ALA A 45 -2.738 4.959 5.538 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -2.416 2.591 4.901 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -4.100 2.926 5.371 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -3.670 2.765 3.651 1.00 0.00 H new ATOM 610 N CYS A 46 -0.887 5.581 4.048 1.00 0.00 N ATOM 611 CA CYS A 46 0.258 5.920 3.212 1.00 0.00 C ATOM 612 C CYS A 46 0.849 4.669 2.567 1.00 0.00 C ATOM 613 O CYS A 46 0.331 3.566 2.738 1.00 0.00 O ATOM 614 CB CYS A 46 1.328 6.634 4.040 1.00 0.00 C ATOM 615 SG CYS A 46 1.926 5.674 5.468 1.00 0.00 S ATOM 0 H CYS A 46 -0.818 5.912 5.010 1.00 0.00 H new ATOM 0 HA CYS A 46 -0.086 6.588 2.422 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.174 6.870 3.395 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.924 7.582 4.396 1.00 0.00 H new ATOM 0 HG CYS A 46 0.912 5.183 6.116 1.00 0.00 H new ATOM 620 N ARG A 47 1.937 4.851 1.825 1.00 0.00 N ATOM 621 CA ARG A 47 2.598 3.738 1.154 1.00 0.00 C ATOM 622 C ARG A 47 3.229 2.789 2.168 1.00 0.00 C ATOM 623 O ARG A 47 2.992 1.581 2.156 1.00 0.00 O ATOM 624 CB ARG A 47 3.668 4.258 0.191 1.00 0.00 C ATOM 625 CG ARG A 47 3.748 3.477 -1.110 1.00 0.00 C ATOM 626 CD ARG A 47 4.332 4.321 -2.231 1.00 0.00 C ATOM 627 NE ARG A 47 5.610 4.920 -1.857 1.00 0.00 N ATOM 628 CZ ARG A 47 6.537 5.285 -2.736 1.00 0.00 C ATOM 629 NH1 ARG A 47 6.329 5.113 -4.033 1.00 0.00 N ATOM 630 NH2 ARG A 47 7.675 5.824 -2.317 1.00 0.00 N ATOM 0 H ARG A 47 2.379 5.758 1.674 1.00 0.00 H new ATOM 0 HA ARG A 47 1.845 3.189 0.588 1.00 0.00 H new ATOM 0 HB2 ARG A 47 3.463 5.304 -0.035 1.00 0.00 H new ATOM 0 HB3 ARG A 47 4.638 4.223 0.686 1.00 0.00 H new ATOM 0 HG2 ARG A 47 4.362 2.588 -0.965 1.00 0.00 H new ATOM 0 HG3 ARG A 47 2.752 3.134 -1.392 1.00 0.00 H new ATOM 0 HD2 ARG A 47 4.468 3.702 -3.118 1.00 0.00 H new ATOM 0 HD3 ARG A 47 3.627 5.108 -2.497 1.00 0.00 H new ATOM 0 HE ARG A 47 5.802 5.066 -0.866 1.00 0.00 H new ATOM 0 HH11 ARG A 47 5.455 4.699 -4.359 1.00 0.00 H new ATOM 0 HH12 ARG A 47 7.042 5.394 -4.706 1.00 0.00 H new ATOM 0 HH21 ARG A 47 7.839 5.958 -1.319 1.00 0.00 H new ATOM 0 HH22 ARG A 47 8.386 6.104 -2.993 1.00 0.00 H new ATOM 644 N PRO A 48 4.055 3.346 3.067 1.00 0.00 N ATOM 645 CA PRO A 48 4.737 2.568 4.104 1.00 0.00 C ATOM 646 C PRO A 48 3.774 2.047 5.166 1.00 0.00 C ATOM 647 O PRO A 48 4.192 1.626 6.245 1.00 0.00 O ATOM 648 CB PRO A 48 5.715 3.574 4.717 1.00 0.00 C ATOM 649 CG PRO A 48 5.102 4.906 4.455 1.00 0.00 C ATOM 650 CD PRO A 48 4.384 4.780 3.139 1.00 0.00 C ATOM 0 HA PRO A 48 5.218 1.679 3.696 1.00 0.00 H new ATOM 0 HB2 PRO A 48 5.843 3.401 5.785 1.00 0.00 H new ATOM 0 HB3 PRO A 48 6.702 3.496 4.260 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.411 5.181 5.252 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.864 5.684 4.411 1.00 0.00 H new ATOM 0 HD2 PRO A 48 3.488 5.400 3.109 1.00 0.00 H new ATOM 0 HD3 PRO A 48 5.014 5.090 2.306 1.00 0.00 H new ATOM 658 N CYS A 49 2.483 2.077 4.853 1.00 0.00 N ATOM 659 CA CYS A 49 1.460 1.608 5.779 1.00 0.00 C ATOM 660 C CYS A 49 0.632 0.489 5.154 1.00 0.00 C ATOM 661 O CYS A 49 0.256 -0.470 5.829 1.00 0.00 O ATOM 662 CB CYS A 49 0.546 2.764 6.191 1.00 0.00 C ATOM 663 SG CYS A 49 1.051 3.599 7.729 1.00 0.00 S ATOM 0 H CYS A 49 2.121 2.422 3.964 1.00 0.00 H new ATOM 0 HA CYS A 49 1.960 1.215 6.664 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.519 3.497 5.384 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.469 2.385 6.312 1.00 0.00 H new ATOM 0 HG CYS A 49 1.815 4.611 7.443 1.00 0.00 H new ATOM 668 N TYR A 50 0.352 0.618 3.862 1.00 0.00 N ATOM 669 CA TYR A 50 -0.432 -0.380 3.146 1.00 0.00 C ATOM 670 C TYR A 50 0.447 -1.543 2.695 1.00 0.00 C ATOM 671 O TYR A 50 0.112 -2.707 2.909 1.00 0.00 O ATOM 672 CB TYR A 50 -1.121 0.253 1.936 1.00 0.00 C ATOM 673 CG TYR A 50 -1.768 -0.754 1.012 1.00 0.00 C ATOM 674 CD1 TYR A 50 -0.996 -1.601 0.226 1.00 0.00 C ATOM 675 CD2 TYR A 50 -3.151 -0.858 0.926 1.00 0.00 C ATOM 676 CE1 TYR A 50 -1.583 -2.521 -0.621 1.00 0.00 C ATOM 677 CE2 TYR A 50 -3.746 -1.777 0.083 1.00 0.00 C ATOM 678 CZ TYR A 50 -2.958 -2.606 -0.688 1.00 0.00 C ATOM 679 OH TYR A 50 -3.547 -3.523 -1.529 1.00 0.00 O ATOM 0 H TYR A 50 0.657 1.405 3.289 1.00 0.00 H new ATOM 0 HA TYR A 50 -1.191 -0.765 3.827 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -1.880 0.953 2.286 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -0.389 0.832 1.373 1.00 0.00 H new ATOM 0 HD1 TYR A 50 0.081 -1.539 0.278 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -3.771 -0.210 1.528 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -0.969 -3.170 -1.227 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -4.822 -1.846 0.028 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.033 -3.581 -2.361 1.00 0.00 H new ATOM 689 N GLU A 51 1.573 -1.216 2.070 1.00 0.00 N ATOM 690 CA GLU A 51 2.501 -2.232 1.588 1.00 0.00 C ATOM 691 C GLU A 51 2.861 -3.212 2.701 1.00 0.00 C ATOM 692 O GLU A 51 2.718 -4.425 2.545 1.00 0.00 O ATOM 693 CB GLU A 51 3.770 -1.577 1.039 1.00 0.00 C ATOM 694 CG GLU A 51 3.607 -1.012 -0.362 1.00 0.00 C ATOM 695 CD GLU A 51 4.934 -0.663 -1.008 1.00 0.00 C ATOM 696 OE1 GLU A 51 5.902 -1.431 -0.829 1.00 0.00 O ATOM 697 OE2 GLU A 51 5.003 0.378 -1.694 1.00 0.00 O ATOM 0 H GLU A 51 1.865 -0.256 1.886 1.00 0.00 H new ATOM 0 HA GLU A 51 2.011 -2.784 0.786 1.00 0.00 H new ATOM 0 HB2 GLU A 51 4.075 -0.775 1.712 1.00 0.00 H new ATOM 0 HB3 GLU A 51 4.575 -2.312 1.034 1.00 0.00 H new ATOM 0 HG2 GLU A 51 3.084 -1.738 -0.984 1.00 0.00 H new ATOM 0 HG3 GLU A 51 2.982 -0.120 -0.320 1.00 0.00 H new ATOM 704 N TYR A 52 3.330 -2.677 3.823 1.00 0.00 N ATOM 705 CA TYR A 52 3.714 -3.503 4.961 1.00 0.00 C ATOM 706 C TYR A 52 2.582 -4.446 5.357 1.00 0.00 C ATOM 707 O TYR A 52 2.793 -5.644 5.537 1.00 0.00 O ATOM 708 CB TYR A 52 4.098 -2.622 6.151 1.00 0.00 C ATOM 709 CG TYR A 52 4.117 -3.360 7.470 1.00 0.00 C ATOM 710 CD1 TYR A 52 4.817 -4.551 7.613 1.00 0.00 C ATOM 711 CD2 TYR A 52 3.434 -2.865 8.575 1.00 0.00 C ATOM 712 CE1 TYR A 52 4.836 -5.229 8.816 1.00 0.00 C ATOM 713 CE2 TYR A 52 3.449 -3.536 9.783 1.00 0.00 C ATOM 714 CZ TYR A 52 4.151 -4.717 9.898 1.00 0.00 C ATOM 715 OH TYR A 52 4.168 -5.389 11.099 1.00 0.00 O ATOM 0 H TYR A 52 3.453 -1.675 3.968 1.00 0.00 H new ATOM 0 HA TYR A 52 4.576 -4.102 4.668 1.00 0.00 H new ATOM 0 HB2 TYR A 52 5.083 -2.192 5.971 1.00 0.00 H new ATOM 0 HB3 TYR A 52 3.395 -1.792 6.219 1.00 0.00 H new ATOM 0 HD1 TYR A 52 5.356 -4.954 6.768 1.00 0.00 H new ATOM 0 HD2 TYR A 52 2.882 -1.941 8.488 1.00 0.00 H new ATOM 0 HE1 TYR A 52 5.384 -6.155 8.909 1.00 0.00 H new ATOM 0 HE2 TYR A 52 2.914 -3.137 10.632 1.00 0.00 H new ATOM 0 HH TYR A 52 3.638 -4.894 11.758 1.00 0.00 H new ATOM 725 N GLU A 53 1.380 -3.893 5.490 1.00 0.00 N ATOM 726 CA GLU A 53 0.214 -4.685 5.864 1.00 0.00 C ATOM 727 C GLU A 53 0.174 -5.997 5.087 1.00 0.00 C ATOM 728 O GLU A 53 -0.302 -7.015 5.590 1.00 0.00 O ATOM 729 CB GLU A 53 -1.071 -3.891 5.613 1.00 0.00 C ATOM 730 CG GLU A 53 -2.214 -4.274 6.538 1.00 0.00 C ATOM 731 CD GLU A 53 -2.066 -3.679 7.925 1.00 0.00 C ATOM 732 OE1 GLU A 53 -1.354 -2.662 8.062 1.00 0.00 O ATOM 733 OE2 GLU A 53 -2.663 -4.230 8.873 1.00 0.00 O ATOM 0 H GLU A 53 1.189 -2.902 5.345 1.00 0.00 H new ATOM 0 HA GLU A 53 0.289 -4.915 6.927 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -0.860 -2.828 5.731 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.385 -4.041 4.580 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.156 -3.941 6.102 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.265 -5.360 6.616 1.00 0.00 H new ATOM 740 N ARG A 54 0.677 -5.965 3.857 1.00 0.00 N ATOM 741 CA ARG A 54 0.698 -7.151 3.009 1.00 0.00 C ATOM 742 C ARG A 54 2.017 -7.903 3.159 1.00 0.00 C ATOM 743 O ARG A 54 2.035 -9.128 3.276 1.00 0.00 O ATOM 744 CB ARG A 54 0.484 -6.761 1.545 1.00 0.00 C ATOM 745 CG ARG A 54 -0.978 -6.732 1.131 1.00 0.00 C ATOM 746 CD ARG A 54 -1.127 -6.593 -0.376 1.00 0.00 C ATOM 747 NE ARG A 54 -1.147 -7.891 -1.046 1.00 0.00 N ATOM 748 CZ ARG A 54 -0.783 -8.070 -2.311 1.00 0.00 C ATOM 749 NH1 ARG A 54 -0.373 -7.041 -3.039 1.00 0.00 N ATOM 750 NH2 ARG A 54 -0.828 -9.282 -2.850 1.00 0.00 N ATOM 0 H ARG A 54 1.075 -5.131 3.426 1.00 0.00 H new ATOM 0 HA ARG A 54 -0.113 -7.808 3.325 1.00 0.00 H new ATOM 0 HB2 ARG A 54 0.922 -5.778 1.372 1.00 0.00 H new ATOM 0 HB3 ARG A 54 1.020 -7.465 0.908 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -1.470 -7.646 1.464 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -1.481 -5.901 1.626 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -2.048 -6.055 -0.601 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.304 -5.995 -0.768 1.00 0.00 H new ATOM 0 HE ARG A 54 -1.457 -8.704 -0.514 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -0.336 -6.108 -2.628 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -0.094 -7.182 -4.010 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -1.142 -10.077 -2.293 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -0.548 -9.419 -3.821 1.00 0.00 H new ATOM 764 N ARG A 55 3.120 -7.160 3.153 1.00 0.00 N ATOM 765 CA ARG A 55 4.443 -7.757 3.286 1.00 0.00 C ATOM 766 C ARG A 55 4.470 -8.772 4.425 1.00 0.00 C ATOM 767 O ARG A 55 4.609 -9.972 4.195 1.00 0.00 O ATOM 768 CB ARG A 55 5.493 -6.671 3.531 1.00 0.00 C ATOM 769 CG ARG A 55 6.875 -7.220 3.845 1.00 0.00 C ATOM 770 CD ARG A 55 7.643 -6.296 4.777 1.00 0.00 C ATOM 771 NE ARG A 55 9.083 -6.359 4.546 1.00 0.00 N ATOM 772 CZ ARG A 55 9.691 -5.761 3.527 1.00 0.00 C ATOM 773 NH1 ARG A 55 8.987 -5.058 2.651 1.00 0.00 N ATOM 774 NH2 ARG A 55 11.006 -5.865 3.385 1.00 0.00 N ATOM 0 H ARG A 55 3.123 -6.144 3.057 1.00 0.00 H new ATOM 0 HA ARG A 55 4.676 -8.275 2.356 1.00 0.00 H new ATOM 0 HB2 ARG A 55 5.556 -6.033 2.649 1.00 0.00 H new ATOM 0 HB3 ARG A 55 5.165 -6.041 4.358 1.00 0.00 H new ATOM 0 HG2 ARG A 55 6.781 -8.205 4.303 1.00 0.00 H new ATOM 0 HG3 ARG A 55 7.435 -7.351 2.919 1.00 0.00 H new ATOM 0 HD2 ARG A 55 7.298 -5.272 4.637 1.00 0.00 H new ATOM 0 HD3 ARG A 55 7.430 -6.566 5.811 1.00 0.00 H new ATOM 0 HE ARG A 55 9.654 -6.891 5.203 1.00 0.00 H new ATOM 0 HH11 ARG A 55 7.976 -4.975 2.758 1.00 0.00 H new ATOM 0 HH12 ARG A 55 9.456 -4.600 1.870 1.00 0.00 H new ATOM 0 HH21 ARG A 55 11.551 -6.404 4.058 1.00 0.00 H new ATOM 0 HH22 ARG A 55 11.472 -5.406 2.603 1.00 0.00 H new ATOM 788 N GLU A 56 4.338 -8.279 5.653 1.00 0.00 N ATOM 789 CA GLU A 56 4.348 -9.144 6.827 1.00 0.00 C ATOM 790 C GLU A 56 3.077 -8.959 7.650 1.00 0.00 C ATOM 791 O GLU A 56 2.795 -9.738 8.560 1.00 0.00 O ATOM 792 CB GLU A 56 5.576 -8.851 7.692 1.00 0.00 C ATOM 793 CG GLU A 56 6.861 -9.451 7.148 1.00 0.00 C ATOM 794 CD GLU A 56 7.942 -9.570 8.205 1.00 0.00 C ATOM 795 OE1 GLU A 56 7.596 -9.689 9.398 1.00 0.00 O ATOM 796 OE2 GLU A 56 9.136 -9.545 7.837 1.00 0.00 O ATOM 0 H GLU A 56 4.223 -7.287 5.860 1.00 0.00 H new ATOM 0 HA GLU A 56 4.391 -10.178 6.485 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.698 -7.772 7.781 1.00 0.00 H new ATOM 0 HB3 GLU A 56 5.402 -9.236 8.697 1.00 0.00 H new ATOM 0 HG2 GLU A 56 6.651 -10.438 6.736 1.00 0.00 H new ATOM 0 HG3 GLU A 56 7.227 -8.834 6.327 1.00 0.00 H new ATOM 803 N GLY A 57 2.312 -7.922 7.323 1.00 0.00 N ATOM 804 CA GLY A 57 1.080 -7.652 8.041 1.00 0.00 C ATOM 805 C GLY A 57 0.096 -8.802 7.956 1.00 0.00 C ATOM 806 O GLY A 57 0.492 -9.961 7.827 1.00 0.00 O ATOM 0 H GLY A 57 2.524 -7.264 6.573 1.00 0.00 H new ATOM 0 HA2 GLY A 57 1.309 -7.451 9.087 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.618 -6.751 7.637 1.00 0.00 H new ATOM 810 N THR A 58 -1.192 -8.483 8.030 1.00 0.00 N ATOM 811 CA THR A 58 -2.236 -9.498 7.963 1.00 0.00 C ATOM 812 C THR A 58 -2.949 -9.466 6.616 1.00 0.00 C ATOM 813 O THR A 58 -3.785 -10.321 6.326 1.00 0.00 O ATOM 814 CB THR A 58 -3.274 -9.311 9.085 1.00 0.00 C ATOM 815 OG1 THR A 58 -3.938 -8.051 8.933 1.00 0.00 O ATOM 816 CG2 THR A 58 -2.612 -9.379 10.453 1.00 0.00 C ATOM 0 H THR A 58 -1.537 -7.529 8.136 1.00 0.00 H new ATOM 0 HA THR A 58 -1.746 -10.464 8.089 1.00 0.00 H new ATOM 0 HB THR A 58 -4.004 -10.117 9.012 1.00 0.00 H new ATOM 0 HG1 THR A 58 -4.598 -7.940 9.649 1.00 0.00 H new ATOM 0 HG21 THR A 58 -3.366 -9.244 11.229 1.00 0.00 H new ATOM 0 HG22 THR A 58 -2.133 -10.350 10.577 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.863 -8.592 10.534 1.00 0.00 H new ATOM 824 N GLN A 59 -2.612 -8.475 5.797 1.00 0.00 N ATOM 825 CA GLN A 59 -3.222 -8.332 4.480 1.00 0.00 C ATOM 826 C GLN A 59 -4.725 -8.106 4.597 1.00 0.00 C ATOM 827 O GLN A 59 -5.506 -8.637 3.809 1.00 0.00 O ATOM 828 CB GLN A 59 -2.946 -9.574 3.630 1.00 0.00 C ATOM 829 CG GLN A 59 -1.466 -9.863 3.438 1.00 0.00 C ATOM 830 CD GLN A 59 -1.176 -11.342 3.274 1.00 0.00 C ATOM 831 OE1 GLN A 59 -0.986 -12.061 4.255 1.00 0.00 O ATOM 832 NE2 GLN A 59 -1.142 -11.804 2.030 1.00 0.00 N ATOM 0 H GLN A 59 -1.920 -7.760 6.022 1.00 0.00 H new ATOM 0 HA GLN A 59 -2.779 -7.462 3.995 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -3.418 -10.437 4.099 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -3.413 -9.447 2.653 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -1.106 -9.327 2.560 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -0.911 -9.481 4.295 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -1.305 -11.172 1.246 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -0.953 -12.791 1.858 1.00 0.00 H new ATOM 841 N ASN A 60 -5.124 -7.314 5.587 1.00 0.00 N ATOM 842 CA ASN A 60 -6.535 -7.018 5.809 1.00 0.00 C ATOM 843 C ASN A 60 -6.712 -5.619 6.393 1.00 0.00 C ATOM 844 O ASN A 60 -6.141 -5.293 7.434 1.00 0.00 O ATOM 845 CB ASN A 60 -7.155 -8.056 6.745 1.00 0.00 C ATOM 846 CG ASN A 60 -6.589 -9.446 6.523 1.00 0.00 C ATOM 847 OD1 ASN A 60 -6.687 -10.000 5.427 1.00 0.00 O ATOM 848 ND2 ASN A 60 -5.994 -10.016 7.564 1.00 0.00 N ATOM 0 H ASN A 60 -4.490 -6.866 6.248 1.00 0.00 H new ATOM 0 HA ASN A 60 -7.044 -7.058 4.846 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -6.983 -7.757 7.779 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -8.234 -8.078 6.595 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -5.595 -10.950 7.475 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -5.936 -9.520 8.453 1.00 0.00 H new ATOM 855 N CYS A 61 -7.508 -4.798 5.717 1.00 0.00 N ATOM 856 CA CYS A 61 -7.762 -3.435 6.167 1.00 0.00 C ATOM 857 C CYS A 61 -8.214 -3.419 7.625 1.00 0.00 C ATOM 858 O CYS A 61 -9.186 -4.071 8.006 1.00 0.00 O ATOM 859 CB CYS A 61 -8.823 -2.773 5.286 1.00 0.00 C ATOM 860 SG CYS A 61 -9.197 -1.049 5.740 1.00 0.00 S ATOM 0 H CYS A 61 -7.989 -5.053 4.854 1.00 0.00 H new ATOM 0 HA CYS A 61 -6.831 -2.874 6.087 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -8.487 -2.800 4.249 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -9.741 -3.359 5.339 1.00 0.00 H new ATOM 0 HG CYS A 61 -9.545 -0.386 4.677 1.00 0.00 H new ATOM 865 N PRO A 62 -7.492 -2.657 8.460 1.00 0.00 N ATOM 866 CA PRO A 62 -7.800 -2.537 9.888 1.00 0.00 C ATOM 867 C PRO A 62 -9.090 -1.764 10.140 1.00 0.00 C ATOM 868 O PRO A 62 -9.475 -1.539 11.287 1.00 0.00 O ATOM 869 CB PRO A 62 -6.599 -1.770 10.446 1.00 0.00 C ATOM 870 CG PRO A 62 -6.068 -1.001 9.286 1.00 0.00 C ATOM 871 CD PRO A 62 -6.320 -1.853 8.074 1.00 0.00 C ATOM 0 HA PRO A 62 -7.956 -3.510 10.355 1.00 0.00 H new ATOM 0 HB2 PRO A 62 -6.896 -1.106 11.258 1.00 0.00 H new ATOM 0 HB3 PRO A 62 -5.847 -2.449 10.848 1.00 0.00 H new ATOM 0 HG2 PRO A 62 -6.568 -0.036 9.196 1.00 0.00 H new ATOM 0 HG3 PRO A 62 -5.004 -0.799 9.406 1.00 0.00 H new ATOM 0 HD2 PRO A 62 -6.522 -1.246 7.191 1.00 0.00 H new ATOM 0 HD3 PRO A 62 -5.461 -2.482 7.839 1.00 0.00 H new ATOM 879 N GLN A 63 -9.752 -1.359 9.061 1.00 0.00 N ATOM 880 CA GLN A 63 -10.999 -0.610 9.167 1.00 0.00 C ATOM 881 C GLN A 63 -12.174 -1.435 8.653 1.00 0.00 C ATOM 882 O GLN A 63 -13.228 -1.496 9.287 1.00 0.00 O ATOM 883 CB GLN A 63 -10.899 0.700 8.384 1.00 0.00 C ATOM 884 CG GLN A 63 -12.235 1.402 8.201 1.00 0.00 C ATOM 885 CD GLN A 63 -12.098 2.911 8.141 1.00 0.00 C ATOM 886 OE1 GLN A 63 -11.534 3.531 9.042 1.00 0.00 O ATOM 887 NE2 GLN A 63 -12.614 3.510 7.074 1.00 0.00 N ATOM 0 H GLN A 63 -9.446 -1.537 8.104 1.00 0.00 H new ATOM 0 HA GLN A 63 -11.170 -0.384 10.219 1.00 0.00 H new ATOM 0 HB2 GLN A 63 -10.213 1.371 8.901 1.00 0.00 H new ATOM 0 HB3 GLN A 63 -10.468 0.496 7.404 1.00 0.00 H new ATOM 0 HG2 GLN A 63 -12.705 1.047 7.284 1.00 0.00 H new ATOM 0 HG3 GLN A 63 -12.898 1.134 9.024 1.00 0.00 H new ATOM 0 HE21 GLN A 63 -13.073 2.957 6.351 1.00 0.00 H new ATOM 0 HE22 GLN A 63 -12.551 4.524 6.978 1.00 0.00 H new ATOM 896 N CYS A 64 -11.987 -2.069 7.500 1.00 0.00 N ATOM 897 CA CYS A 64 -13.032 -2.890 6.900 1.00 0.00 C ATOM 898 C CYS A 64 -12.580 -4.343 6.779 1.00 0.00 C ATOM 899 O CYS A 64 -13.400 -5.250 6.640 1.00 0.00 O ATOM 900 CB CYS A 64 -13.408 -2.345 5.520 1.00 0.00 C ATOM 901 SG CYS A 64 -12.054 -2.405 4.303 1.00 0.00 S ATOM 0 H CYS A 64 -11.121 -2.030 6.962 1.00 0.00 H new ATOM 0 HA CYS A 64 -13.907 -2.853 7.549 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -14.254 -2.914 5.135 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -13.740 -1.312 5.627 1.00 0.00 H new ATOM 0 HG CYS A 64 -11.037 -1.732 4.752 1.00 0.00 H new ATOM 906 N LYS A 65 -11.269 -4.555 6.835 1.00 0.00 N ATOM 907 CA LYS A 65 -10.707 -5.897 6.734 1.00 0.00 C ATOM 908 C LYS A 65 -11.138 -6.571 5.436 1.00 0.00 C ATOM 909 O LYS A 65 -11.665 -7.684 5.448 1.00 0.00 O ATOM 910 CB LYS A 65 -11.141 -6.745 7.931 1.00 0.00 C ATOM 911 CG LYS A 65 -10.581 -6.259 9.257 1.00 0.00 C ATOM 912 CD LYS A 65 -11.387 -5.094 9.808 1.00 0.00 C ATOM 913 CE LYS A 65 -10.776 -4.552 11.091 1.00 0.00 C ATOM 914 NZ LYS A 65 -11.634 -3.507 11.716 1.00 0.00 N ATOM 0 H LYS A 65 -10.576 -3.815 6.950 1.00 0.00 H new ATOM 0 HA LYS A 65 -9.620 -5.810 6.734 1.00 0.00 H new ATOM 0 HB2 LYS A 65 -12.230 -6.750 7.986 1.00 0.00 H new ATOM 0 HB3 LYS A 65 -10.825 -7.776 7.769 1.00 0.00 H new ATOM 0 HG2 LYS A 65 -10.584 -7.078 9.977 1.00 0.00 H new ATOM 0 HG3 LYS A 65 -9.543 -5.955 9.125 1.00 0.00 H new ATOM 0 HD2 LYS A 65 -11.436 -4.300 9.063 1.00 0.00 H new ATOM 0 HD3 LYS A 65 -12.411 -5.416 9.999 1.00 0.00 H new ATOM 0 HE2 LYS A 65 -10.628 -5.370 11.796 1.00 0.00 H new ATOM 0 HE3 LYS A 65 -9.793 -4.134 10.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 -11.129 -2.598 11.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 -12.516 -3.412 11.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 -11.857 -3.780 12.694 1.00 0.00 H new ATOM 928 N THR A 66 -10.909 -5.892 4.317 1.00 0.00 N ATOM 929 CA THR A 66 -11.274 -6.426 3.010 1.00 0.00 C ATOM 930 C THR A 66 -10.045 -6.923 2.257 1.00 0.00 C ATOM 931 O THR A 66 -8.919 -6.522 2.553 1.00 0.00 O ATOM 932 CB THR A 66 -11.994 -5.368 2.153 1.00 0.00 C ATOM 933 OG1 THR A 66 -13.325 -5.164 2.642 1.00 0.00 O ATOM 934 CG2 THR A 66 -12.045 -5.798 0.694 1.00 0.00 C ATOM 0 H THR A 66 -10.472 -4.971 4.289 1.00 0.00 H new ATOM 0 HA THR A 66 -11.951 -7.262 3.187 1.00 0.00 H new ATOM 0 HB THR A 66 -11.435 -4.435 2.222 1.00 0.00 H new ATOM 0 HG1 THR A 66 -13.344 -4.372 3.219 1.00 0.00 H new ATOM 0 HG21 THR A 66 -12.558 -5.036 0.108 1.00 0.00 H new ATOM 0 HG22 THR A 66 -11.030 -5.925 0.316 1.00 0.00 H new ATOM 0 HG23 THR A 66 -12.583 -6.742 0.612 1.00 0.00 H new ATOM 942 N ARG A 67 -10.268 -7.798 1.283 1.00 0.00 N ATOM 943 CA ARG A 67 -9.179 -8.350 0.487 1.00 0.00 C ATOM 944 C ARG A 67 -8.377 -7.239 -0.183 1.00 0.00 C ATOM 945 O ARG A 67 -8.944 -6.326 -0.784 1.00 0.00 O ATOM 946 CB ARG A 67 -9.726 -9.308 -0.572 1.00 0.00 C ATOM 947 CG ARG A 67 -10.826 -8.703 -1.430 1.00 0.00 C ATOM 948 CD ARG A 67 -11.361 -9.707 -2.439 1.00 0.00 C ATOM 949 NE ARG A 67 -11.879 -9.054 -3.639 1.00 0.00 N ATOM 950 CZ ARG A 67 -12.741 -9.625 -4.472 1.00 0.00 C ATOM 951 NH1 ARG A 67 -13.180 -10.854 -4.238 1.00 0.00 N ATOM 952 NH2 ARG A 67 -13.166 -8.967 -5.543 1.00 0.00 N ATOM 0 H ARG A 67 -11.194 -8.140 1.026 1.00 0.00 H new ATOM 0 HA ARG A 67 -8.517 -8.899 1.156 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -8.908 -9.628 -1.217 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -10.111 -10.200 -0.079 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -11.639 -8.359 -0.791 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -10.441 -7.829 -1.954 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -10.567 -10.400 -2.717 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -12.152 -10.298 -1.978 1.00 0.00 H new ATOM 0 HE ARG A 67 -11.561 -8.108 -3.848 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -12.856 -11.364 -3.416 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -13.842 -11.290 -4.880 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -12.830 -8.022 -5.727 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -13.828 -9.407 -6.182 1.00 0.00 H new ATOM 966 N TYR A 68 -7.055 -7.321 -0.074 1.00 0.00 N ATOM 967 CA TYR A 68 -6.175 -6.321 -0.666 1.00 0.00 C ATOM 968 C TYR A 68 -5.918 -6.626 -2.139 1.00 0.00 C ATOM 969 O TYR A 68 -6.419 -7.612 -2.678 1.00 0.00 O ATOM 970 CB TYR A 68 -4.849 -6.263 0.094 1.00 0.00 C ATOM 971 CG TYR A 68 -4.814 -5.203 1.171 1.00 0.00 C ATOM 972 CD1 TYR A 68 -5.931 -4.947 1.958 1.00 0.00 C ATOM 973 CD2 TYR A 68 -3.666 -4.456 1.402 1.00 0.00 C ATOM 974 CE1 TYR A 68 -5.904 -3.979 2.943 1.00 0.00 C ATOM 975 CE2 TYR A 68 -3.629 -3.487 2.385 1.00 0.00 C ATOM 976 CZ TYR A 68 -4.751 -3.252 3.153 1.00 0.00 C ATOM 977 OH TYR A 68 -4.719 -2.286 4.133 1.00 0.00 O ATOM 0 H TYR A 68 -6.570 -8.070 0.419 1.00 0.00 H new ATOM 0 HA TYR A 68 -6.668 -5.352 -0.595 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -4.657 -7.236 0.547 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -4.042 -6.076 -0.614 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -6.835 -5.515 1.796 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.786 -4.636 0.802 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -6.781 -3.793 3.545 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -2.727 -2.916 2.552 1.00 0.00 H new ATOM 0 HH TYR A 68 -3.833 -1.868 4.151 1.00 0.00 H new ATOM 987 N LYS A 69 -5.130 -5.771 -2.784 1.00 0.00 N ATOM 988 CA LYS A 69 -4.802 -5.947 -4.193 1.00 0.00 C ATOM 989 C LYS A 69 -3.444 -5.332 -4.517 1.00 0.00 C ATOM 990 O LYS A 69 -3.115 -4.246 -4.040 1.00 0.00 O ATOM 991 CB LYS A 69 -5.883 -5.315 -5.073 1.00 0.00 C ATOM 992 CG LYS A 69 -5.775 -3.803 -5.176 1.00 0.00 C ATOM 993 CD LYS A 69 -6.293 -3.120 -3.922 1.00 0.00 C ATOM 994 CE LYS A 69 -7.791 -2.869 -4.000 1.00 0.00 C ATOM 995 NZ LYS A 69 -8.321 -2.274 -2.743 1.00 0.00 N ATOM 0 H LYS A 69 -4.707 -4.949 -2.352 1.00 0.00 H new ATOM 0 HA LYS A 69 -4.755 -7.017 -4.398 1.00 0.00 H new ATOM 0 HB2 LYS A 69 -5.823 -5.744 -6.073 1.00 0.00 H new ATOM 0 HB3 LYS A 69 -6.863 -5.575 -4.673 1.00 0.00 H new ATOM 0 HG2 LYS A 69 -4.735 -3.522 -5.341 1.00 0.00 H new ATOM 0 HG3 LYS A 69 -6.340 -3.455 -6.041 1.00 0.00 H new ATOM 0 HD2 LYS A 69 -6.072 -3.739 -3.052 1.00 0.00 H new ATOM 0 HD3 LYS A 69 -5.772 -2.173 -3.781 1.00 0.00 H new ATOM 0 HE2 LYS A 69 -8.004 -2.202 -4.835 1.00 0.00 H new ATOM 0 HE3 LYS A 69 -8.306 -3.808 -4.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 -9.345 -2.119 -2.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -8.141 -2.922 -1.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 -7.848 -1.365 -2.563 1.00 0.00 H new ATOM 1009 N ARG A 70 -2.661 -6.032 -5.331 1.00 0.00 N ATOM 1010 CA ARG A 70 -1.340 -5.554 -5.718 1.00 0.00 C ATOM 1011 C ARG A 70 -1.408 -4.115 -6.221 1.00 0.00 C ATOM 1012 O ARG A 70 -2.119 -3.814 -7.180 1.00 0.00 O ATOM 1013 CB ARG A 70 -0.744 -6.457 -6.801 1.00 0.00 C ATOM 1014 CG ARG A 70 0.764 -6.615 -6.700 1.00 0.00 C ATOM 1015 CD ARG A 70 1.220 -7.960 -7.245 1.00 0.00 C ATOM 1016 NE ARG A 70 0.554 -9.075 -6.578 1.00 0.00 N ATOM 1017 CZ ARG A 70 -0.546 -9.658 -7.041 1.00 0.00 C ATOM 1018 NH1 ARG A 70 -1.101 -9.233 -8.168 1.00 0.00 N ATOM 1019 NH2 ARG A 70 -1.093 -10.668 -6.378 1.00 0.00 N ATOM 0 H ARG A 70 -2.919 -6.932 -5.735 1.00 0.00 H new ATOM 0 HA ARG A 70 -0.699 -5.583 -4.837 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -1.209 -7.441 -6.738 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -0.993 -6.049 -7.780 1.00 0.00 H new ATOM 0 HG2 ARG A 70 1.253 -5.812 -7.252 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.072 -6.519 -5.659 1.00 0.00 H new ATOM 0 HD2 ARG A 70 1.018 -8.005 -8.315 1.00 0.00 H new ATOM 0 HD3 ARG A 70 2.299 -8.055 -7.120 1.00 0.00 H new ATOM 0 HE ARG A 70 0.956 -9.426 -5.708 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -0.683 -8.457 -8.681 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -1.946 -9.682 -8.522 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -0.669 -10.998 -5.511 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -1.938 -11.115 -6.735 1.00 0.00 H new ATOM 1033 N LEU A 71 -0.664 -3.230 -5.567 1.00 0.00 N ATOM 1034 CA LEU A 71 -0.640 -1.822 -5.947 1.00 0.00 C ATOM 1035 C LEU A 71 0.626 -1.491 -6.732 1.00 0.00 C ATOM 1036 O LEU A 71 1.519 -2.327 -6.869 1.00 0.00 O ATOM 1037 CB LEU A 71 -0.728 -0.936 -4.703 1.00 0.00 C ATOM 1038 CG LEU A 71 -2.007 -1.066 -3.875 1.00 0.00 C ATOM 1039 CD1 LEU A 71 -2.013 -0.054 -2.740 1.00 0.00 C ATOM 1040 CD2 LEU A 71 -3.233 -0.887 -4.758 1.00 0.00 C ATOM 0 H LEU A 71 -0.070 -3.462 -4.771 1.00 0.00 H new ATOM 0 HA LEU A 71 -1.502 -1.629 -6.585 1.00 0.00 H new ATOM 0 HB2 LEU A 71 0.122 -1.162 -4.059 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -0.624 0.104 -5.014 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.038 -2.066 -3.443 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.931 -0.161 -2.162 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -1.154 -0.228 -2.093 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -1.959 0.954 -3.151 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -4.134 -0.983 -4.153 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -3.208 0.100 -5.219 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.236 -1.650 -5.536 1.00 0.00 H new ATOM 1052 N ARG A 72 0.695 -0.267 -7.244 1.00 0.00 N ATOM 1053 CA ARG A 72 1.852 0.175 -8.014 1.00 0.00 C ATOM 1054 C ARG A 72 3.151 -0.212 -7.314 1.00 0.00 C ATOM 1055 O ARG A 72 4.004 -0.884 -7.893 1.00 0.00 O ATOM 1056 CB ARG A 72 1.804 1.689 -8.223 1.00 0.00 C ATOM 1057 CG ARG A 72 0.735 2.134 -9.208 1.00 0.00 C ATOM 1058 CD ARG A 72 1.098 1.752 -10.635 1.00 0.00 C ATOM 1059 NE ARG A 72 1.943 2.757 -11.273 1.00 0.00 N ATOM 1060 CZ ARG A 72 2.134 2.831 -12.586 1.00 0.00 C ATOM 1061 NH1 ARG A 72 1.543 1.962 -13.395 1.00 0.00 N ATOM 1062 NH2 ARG A 72 2.918 3.774 -13.091 1.00 0.00 N ATOM 0 H ARG A 72 -0.036 0.436 -7.140 1.00 0.00 H new ATOM 0 HA ARG A 72 1.821 -0.320 -8.985 1.00 0.00 H new ATOM 0 HB2 ARG A 72 1.627 2.174 -7.263 1.00 0.00 H new ATOM 0 HB3 ARG A 72 2.777 2.029 -8.577 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -0.219 1.680 -8.940 1.00 0.00 H new ATOM 0 HG3 ARG A 72 0.604 3.214 -9.141 1.00 0.00 H new ATOM 0 HD2 ARG A 72 1.615 0.792 -10.633 1.00 0.00 H new ATOM 0 HD3 ARG A 72 0.186 1.622 -11.218 1.00 0.00 H new ATOM 0 HE ARG A 72 2.413 3.440 -10.678 1.00 0.00 H new ATOM 0 HH11 ARG A 72 0.940 1.235 -13.010 1.00 0.00 H new ATOM 0 HH12 ARG A 72 1.691 2.021 -14.402 1.00 0.00 H new ATOM 0 HH21 ARG A 72 3.375 4.443 -12.471 1.00 0.00 H new ATOM 0 HH22 ARG A 72 3.064 3.830 -14.099 1.00 0.00 H new ATOM 1076 N GLY A 73 3.295 0.218 -6.064 1.00 0.00 N ATOM 1077 CA GLY A 73 4.492 -0.092 -5.306 1.00 0.00 C ATOM 1078 C GLY A 73 4.428 -1.459 -4.653 1.00 0.00 C ATOM 1079 O GLY A 73 5.303 -2.298 -4.866 1.00 0.00 O ATOM 0 H GLY A 73 2.603 0.776 -5.563 1.00 0.00 H new ATOM 0 HA2 GLY A 73 5.358 -0.049 -5.967 1.00 0.00 H new ATOM 0 HA3 GLY A 73 4.639 0.667 -4.538 1.00 0.00 H new ATOM 1083 N SER A 74 3.390 -1.683 -3.854 1.00 0.00 N ATOM 1084 CA SER A 74 3.217 -2.955 -3.163 1.00 0.00 C ATOM 1085 C SER A 74 3.465 -4.125 -4.110 1.00 0.00 C ATOM 1086 O SER A 74 2.636 -4.458 -4.957 1.00 0.00 O ATOM 1087 CB SER A 74 1.809 -3.052 -2.572 1.00 0.00 C ATOM 1088 OG SER A 74 1.772 -3.966 -1.490 1.00 0.00 O ATOM 0 H SER A 74 2.656 -1.000 -3.669 1.00 0.00 H new ATOM 0 HA SER A 74 3.946 -3.003 -2.354 1.00 0.00 H new ATOM 0 HB2 SER A 74 1.485 -2.068 -2.232 1.00 0.00 H new ATOM 0 HB3 SER A 74 1.108 -3.369 -3.344 1.00 0.00 H new ATOM 0 HG SER A 74 0.862 -4.009 -1.129 1.00 0.00 H new