USER MOD reduce.3.24.130724 H: found=0, std=0, add=354, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 346 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 32 CYS SG : rot 170:sc= -0.0484 USER MOD Set 1.2: A 34 ASN : amide:sc= -1.73! X(o=0.73!,f=0.54) USER MOD Set 1.3: A 37 CYS SG : rot 112:sc= 0.1 USER MOD Set 1.4: A 59 CYS SG : rot -69:sc= 0.603 USER MOD Set 1.5: A 62 CYS SG : rot 65:sc= 1.8 USER MOD Set 2.1: A 17 THR OG1 : rot 132:sc= 0.129 USER MOD Set 2.2: A 22 HIS : no HD1:sc= 0.125 K(o=0.25,f=-0.3) USER MOD Set 3.1: A 19 CYS SG : rot 120:sc= 0.816! USER MOD Set 3.2: A 21 CYS SG : rot -75:sc= -3.36! USER MOD Set 3.3: A 29 MET CE :methyl 172:sc= -1.69 (180deg=-0.63) USER MOD Set 3.4: A 43 HIS : no HE2:sc= -3.91! C(o=-7.6!,f=-8.4!) USER MOD Set 3.5: A 46 CYS SG : rot -168:sc= 0.491 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0.015 X(o=0.015,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 180 N PRO A 16 -2.585 15.177 -1.465 1.00 0.00 N ATOM 181 CA PRO A 16 -3.471 14.010 -1.463 1.00 0.00 C ATOM 182 C PRO A 16 -2.800 12.774 -0.874 1.00 0.00 C ATOM 183 O PRO A 16 -1.590 12.585 -1.012 1.00 0.00 O ATOM 184 CB PRO A 16 -3.778 13.795 -2.947 1.00 0.00 C ATOM 185 CG PRO A 16 -2.618 14.393 -3.664 1.00 0.00 C ATOM 186 CD PRO A 16 -2.166 15.556 -2.825 1.00 0.00 C ATOM 0 HA PRO A 16 -4.357 14.172 -0.849 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.884 12.735 -3.180 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.712 14.279 -3.232 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.816 13.664 -3.785 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.904 14.721 -4.663 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.088 15.702 -2.888 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.633 16.488 -3.145 1.00 0.00 H new ATOM 194 N THR A 17 -3.591 11.933 -0.215 1.00 0.00 N ATOM 195 CA THR A 17 -3.073 10.715 0.395 1.00 0.00 C ATOM 196 C THR A 17 -3.814 9.485 -0.117 1.00 0.00 C ATOM 197 O THR A 17 -5.030 9.516 -0.310 1.00 0.00 O ATOM 198 CB THR A 17 -3.185 10.765 1.931 1.00 0.00 C ATOM 199 OG1 THR A 17 -4.501 11.181 2.313 1.00 0.00 O ATOM 200 CG2 THR A 17 -2.156 11.720 2.517 1.00 0.00 C ATOM 0 H THR A 17 -4.594 12.073 -0.090 1.00 0.00 H new ATOM 0 HA THR A 17 -2.022 10.644 0.116 1.00 0.00 H new ATOM 0 HB THR A 17 -2.993 9.765 2.320 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.849 10.575 3.001 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.254 11.739 3.602 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.154 11.385 2.249 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.322 12.722 2.120 1.00 0.00 H new ATOM 208 N TYR A 18 -3.075 8.403 -0.334 1.00 0.00 N ATOM 209 CA TYR A 18 -3.663 7.162 -0.825 1.00 0.00 C ATOM 210 C TYR A 18 -3.459 6.029 0.176 1.00 0.00 C ATOM 211 O TYR A 18 -4.413 5.544 0.785 1.00 0.00 O ATOM 212 CB TYR A 18 -3.049 6.782 -2.174 1.00 0.00 C ATOM 213 CG TYR A 18 -3.165 7.868 -3.219 1.00 0.00 C ATOM 214 CD1 TYR A 18 -2.427 9.040 -3.116 1.00 0.00 C ATOM 215 CD2 TYR A 18 -4.014 7.722 -4.310 1.00 0.00 C ATOM 216 CE1 TYR A 18 -2.530 10.036 -4.069 1.00 0.00 C ATOM 217 CE2 TYR A 18 -4.122 8.711 -5.268 1.00 0.00 C ATOM 218 CZ TYR A 18 -3.379 9.866 -5.143 1.00 0.00 C ATOM 219 OH TYR A 18 -3.485 10.855 -6.094 1.00 0.00 O ATOM 0 H TYR A 18 -2.068 8.360 -0.178 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.734 7.322 -0.952 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.996 6.540 -2.029 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.536 5.880 -2.544 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.761 9.176 -2.277 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -4.599 6.820 -4.410 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.949 10.942 -3.973 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.785 8.580 -6.111 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.124 10.578 -6.784 1.00 0.00 H new ATOM 229 N CYS A 19 -2.209 5.612 0.342 1.00 0.00 N ATOM 230 CA CYS A 19 -1.877 4.536 1.268 1.00 0.00 C ATOM 231 C CYS A 19 -2.630 4.702 2.585 1.00 0.00 C ATOM 232 O CYS A 19 -3.138 5.781 2.892 1.00 0.00 O ATOM 233 CB CYS A 19 -0.370 4.507 1.530 1.00 0.00 C ATOM 234 SG CYS A 19 0.118 3.476 2.950 1.00 0.00 S ATOM 0 H CYS A 19 -1.408 6.003 -0.153 1.00 0.00 H new ATOM 0 HA CYS A 19 -2.178 3.592 0.813 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.136 4.140 0.637 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.022 5.526 1.698 1.00 0.00 H new ATOM 0 HG CYS A 19 0.916 2.532 2.547 1.00 0.00 H new ATOM 239 N LEU A 20 -2.698 3.625 3.361 1.00 0.00 N ATOM 240 CA LEU A 20 -3.388 3.649 4.645 1.00 0.00 C ATOM 241 C LEU A 20 -2.767 4.684 5.578 1.00 0.00 C ATOM 242 O LEU A 20 -3.472 5.480 6.199 1.00 0.00 O ATOM 243 CB LEU A 20 -3.344 2.266 5.297 1.00 0.00 C ATOM 244 CG LEU A 20 -3.913 1.115 4.468 1.00 0.00 C ATOM 245 CD1 LEU A 20 -2.848 0.546 3.543 1.00 0.00 C ATOM 246 CD2 LEU A 20 -4.469 0.028 5.376 1.00 0.00 C ATOM 0 H LEU A 20 -2.283 2.724 3.122 1.00 0.00 H new ATOM 0 HA LEU A 20 -4.427 3.926 4.466 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -2.307 2.034 5.540 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.890 2.313 6.239 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.728 1.502 3.856 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.271 -0.272 2.961 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.497 1.327 2.869 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.012 0.175 4.136 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.870 -0.784 4.769 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.673 -0.355 6.014 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.263 0.443 5.997 1.00 0.00 H new ATOM 258 N CYS A 21 -1.441 4.669 5.670 1.00 0.00 N ATOM 259 CA CYS A 21 -0.723 5.606 6.525 1.00 0.00 C ATOM 260 C CYS A 21 -1.139 7.044 6.226 1.00 0.00 C ATOM 261 O CYS A 21 -0.842 7.960 6.993 1.00 0.00 O ATOM 262 CB CYS A 21 0.787 5.450 6.333 1.00 0.00 C ATOM 263 SG CYS A 21 1.416 6.160 4.778 1.00 0.00 S ATOM 0 H CYS A 21 -0.842 4.018 5.162 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.976 5.381 7.561 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.300 5.924 7.170 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.039 4.390 6.364 1.00 0.00 H new ATOM 0 HG CYS A 21 1.105 5.378 3.787 1.00 0.00 H new ATOM 268 N HIS A 22 -1.827 7.234 5.105 1.00 0.00 N ATOM 269 CA HIS A 22 -2.285 8.559 4.704 1.00 0.00 C ATOM 270 C HIS A 22 -1.102 9.480 4.423 1.00 0.00 C ATOM 271 O HIS A 22 -0.995 10.562 5.001 1.00 0.00 O ATOM 272 CB HIS A 22 -3.172 9.166 5.791 1.00 0.00 C ATOM 273 CG HIS A 22 -4.599 8.720 5.718 1.00 0.00 C ATOM 274 ND1 HIS A 22 -5.413 8.972 4.634 1.00 0.00 N ATOM 275 CD2 HIS A 22 -5.358 8.031 6.603 1.00 0.00 C ATOM 276 CE1 HIS A 22 -6.610 8.460 4.855 1.00 0.00 C ATOM 277 NE2 HIS A 22 -6.603 7.883 6.044 1.00 0.00 N ATOM 0 H HIS A 22 -2.080 6.487 4.458 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.867 8.454 3.788 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -2.767 8.902 6.768 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -3.135 10.253 5.714 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.042 7.666 7.569 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.451 8.505 4.179 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -7.394 7.405 6.476 1.00 0.00 H new ATOM 286 N GLN A 23 -0.216 9.044 3.533 1.00 0.00 N ATOM 287 CA GLN A 23 0.960 9.829 3.177 1.00 0.00 C ATOM 288 C GLN A 23 0.863 10.334 1.742 1.00 0.00 C ATOM 289 O GLN A 23 -0.022 9.929 0.988 1.00 0.00 O ATOM 290 CB GLN A 23 2.229 8.994 3.352 1.00 0.00 C ATOM 291 CG GLN A 23 2.735 8.948 4.785 1.00 0.00 C ATOM 292 CD GLN A 23 3.698 10.075 5.101 1.00 0.00 C ATOM 293 OE1 GLN A 23 3.393 10.962 5.898 1.00 0.00 O ATOM 294 NE2 GLN A 23 4.869 10.046 4.476 1.00 0.00 N ATOM 0 H GLN A 23 -0.290 8.151 3.045 1.00 0.00 H new ATOM 0 HA GLN A 23 1.006 10.690 3.843 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.034 7.977 3.011 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.012 9.400 2.712 1.00 0.00 H new ATOM 0 HG2 GLN A 23 1.887 8.998 5.467 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.230 7.993 4.961 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.080 9.291 3.823 1.00 0.00 H new ATOM 0 HE22 GLN A 23 5.558 10.778 4.649 1.00 0.00 H new ATOM 303 N VAL A 24 1.779 11.223 1.369 1.00 0.00 N ATOM 304 CA VAL A 24 1.798 11.783 0.023 1.00 0.00 C ATOM 305 C VAL A 24 2.481 10.836 -0.957 1.00 0.00 C ATOM 306 O VAL A 24 3.214 9.933 -0.555 1.00 0.00 O ATOM 307 CB VAL A 24 2.518 13.144 -0.008 1.00 0.00 C ATOM 308 CG1 VAL A 24 1.921 14.089 1.024 1.00 0.00 C ATOM 309 CG2 VAL A 24 4.010 12.962 0.224 1.00 0.00 C ATOM 0 H VAL A 24 2.518 11.571 1.981 1.00 0.00 H new ATOM 0 HA VAL A 24 0.759 11.923 -0.276 1.00 0.00 H new ATOM 0 HB VAL A 24 2.378 13.587 -0.994 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.443 15.045 0.987 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.864 14.244 0.807 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.028 13.656 2.019 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.503 13.934 0.199 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.173 12.497 1.196 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.425 12.324 -0.557 1.00 0.00 H new ATOM 319 N SER A 25 2.236 11.050 -2.246 1.00 0.00 N ATOM 320 CA SER A 25 2.825 10.213 -3.285 1.00 0.00 C ATOM 321 C SER A 25 4.347 10.196 -3.171 1.00 0.00 C ATOM 322 O SER A 25 5.021 11.148 -3.564 1.00 0.00 O ATOM 323 CB SER A 25 2.412 10.715 -4.669 1.00 0.00 C ATOM 324 OG SER A 25 2.965 9.905 -5.692 1.00 0.00 O ATOM 0 H SER A 25 1.634 11.795 -2.596 1.00 0.00 H new ATOM 0 HA SER A 25 2.456 9.196 -3.150 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.325 10.716 -4.749 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.742 11.746 -4.799 1.00 0.00 H new ATOM 0 HG SER A 25 2.685 10.246 -6.567 1.00 0.00 H new ATOM 330 N TYR A 26 4.881 9.107 -2.629 1.00 0.00 N ATOM 331 CA TYR A 26 6.322 8.965 -2.460 1.00 0.00 C ATOM 332 C TYR A 26 6.752 7.513 -2.641 1.00 0.00 C ATOM 333 O TYR A 26 5.922 6.604 -2.644 1.00 0.00 O ATOM 334 CB TYR A 26 6.746 9.465 -1.078 1.00 0.00 C ATOM 335 CG TYR A 26 6.609 8.425 0.011 1.00 0.00 C ATOM 336 CD1 TYR A 26 7.539 7.401 0.141 1.00 0.00 C ATOM 337 CD2 TYR A 26 5.549 8.466 0.908 1.00 0.00 C ATOM 338 CE1 TYR A 26 7.418 6.448 1.134 1.00 0.00 C ATOM 339 CE2 TYR A 26 5.421 7.518 1.905 1.00 0.00 C ATOM 340 CZ TYR A 26 6.357 6.511 2.014 1.00 0.00 C ATOM 341 OH TYR A 26 6.232 5.564 3.004 1.00 0.00 O ATOM 0 H TYR A 26 4.337 8.310 -2.299 1.00 0.00 H new ATOM 0 HA TYR A 26 6.812 9.568 -3.224 1.00 0.00 H new ATOM 0 HB2 TYR A 26 7.783 9.797 -1.123 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.144 10.335 -0.815 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.371 7.349 -0.546 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.813 9.252 0.825 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.150 5.658 1.221 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.592 7.565 2.596 1.00 0.00 H new ATOM 0 HH TYR A 26 5.432 5.753 3.538 1.00 0.00 H new ATOM 351 N GLY A 27 8.056 7.302 -2.792 1.00 0.00 N ATOM 352 CA GLY A 27 8.575 5.959 -2.971 1.00 0.00 C ATOM 353 C GLY A 27 7.822 5.184 -4.035 1.00 0.00 C ATOM 354 O GLY A 27 6.891 5.704 -4.648 1.00 0.00 O ATOM 0 H GLY A 27 8.762 8.038 -2.794 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.629 6.013 -3.243 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.517 5.421 -2.025 1.00 0.00 H new ATOM 358 N GLU A 28 8.228 3.937 -4.254 1.00 0.00 N ATOM 359 CA GLU A 28 7.586 3.091 -5.253 1.00 0.00 C ATOM 360 C GLU A 28 6.140 2.795 -4.867 1.00 0.00 C ATOM 361 O GLU A 28 5.831 2.576 -3.696 1.00 0.00 O ATOM 362 CB GLU A 28 8.360 1.781 -5.417 1.00 0.00 C ATOM 363 CG GLU A 28 9.583 1.904 -6.311 1.00 0.00 C ATOM 364 CD GLU A 28 10.681 0.928 -5.935 1.00 0.00 C ATOM 365 OE1 GLU A 28 10.767 0.560 -4.745 1.00 0.00 O ATOM 366 OE2 GLU A 28 11.454 0.532 -6.833 1.00 0.00 O ATOM 0 H GLU A 28 8.997 3.491 -3.754 1.00 0.00 H new ATOM 0 HA GLU A 28 7.588 3.627 -6.202 1.00 0.00 H new ATOM 0 HB2 GLU A 28 8.673 1.428 -4.434 1.00 0.00 H new ATOM 0 HB3 GLU A 28 7.693 1.024 -5.830 1.00 0.00 H new ATOM 0 HG2 GLU A 28 9.290 1.734 -7.347 1.00 0.00 H new ATOM 0 HG3 GLU A 28 9.970 2.921 -6.252 1.00 0.00 H new ATOM 373 N MET A 29 5.257 2.791 -5.861 1.00 0.00 N ATOM 374 CA MET A 29 3.844 2.521 -5.627 1.00 0.00 C ATOM 375 C MET A 29 3.285 1.582 -6.691 1.00 0.00 C ATOM 376 O MET A 29 3.823 1.490 -7.795 1.00 0.00 O ATOM 377 CB MET A 29 3.048 3.828 -5.615 1.00 0.00 C ATOM 378 CG MET A 29 3.574 4.850 -4.620 1.00 0.00 C ATOM 379 SD MET A 29 2.423 6.212 -4.350 1.00 0.00 S ATOM 380 CE MET A 29 1.134 5.386 -3.420 1.00 0.00 C ATOM 0 H MET A 29 5.496 2.972 -6.836 1.00 0.00 H new ATOM 0 HA MET A 29 3.749 2.037 -4.655 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.065 4.263 -6.614 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.006 3.608 -5.381 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.776 4.356 -3.670 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.523 5.247 -4.980 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.419 6.123 -3.056 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.622 4.671 -4.064 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.576 4.860 -2.574 1.00 0.00 H new ATOM 390 N ILE A 30 2.204 0.887 -6.352 1.00 0.00 N ATOM 391 CA ILE A 30 1.574 -0.044 -7.280 1.00 0.00 C ATOM 392 C ILE A 30 0.095 0.282 -7.465 1.00 0.00 C ATOM 393 O ILE A 30 -0.479 1.063 -6.708 1.00 0.00 O ATOM 394 CB ILE A 30 1.710 -1.500 -6.796 1.00 0.00 C ATOM 395 CG1 ILE A 30 0.646 -1.812 -5.743 1.00 0.00 C ATOM 396 CG2 ILE A 30 3.104 -1.743 -6.237 1.00 0.00 C ATOM 397 CD1 ILE A 30 0.754 -0.954 -4.502 1.00 0.00 C ATOM 0 H ILE A 30 1.747 0.951 -5.442 1.00 0.00 H new ATOM 0 HA ILE A 30 2.090 0.063 -8.234 1.00 0.00 H new ATOM 0 HB ILE A 30 1.559 -2.166 -7.646 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.341 -1.676 -6.184 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.725 -2.861 -5.458 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.185 -2.776 -5.899 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.845 -1.556 -7.014 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.281 -1.071 -5.397 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -0.032 -1.230 -3.799 1.00 0.00 H new ATOM 0 HD12 ILE A 30 1.728 -1.108 -4.037 1.00 0.00 H new ATOM 0 HD13 ILE A 30 0.644 0.096 -4.775 1.00 0.00 H new ATOM 409 N GLY A 31 -0.516 -0.325 -8.478 1.00 0.00 N ATOM 410 CA GLY A 31 -1.923 -0.089 -8.744 1.00 0.00 C ATOM 411 C GLY A 31 -2.760 -1.344 -8.599 1.00 0.00 C ATOM 412 O GLY A 31 -2.720 -2.229 -9.455 1.00 0.00 O ATOM 0 H GLY A 31 -0.062 -0.976 -9.119 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.296 0.673 -8.060 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.037 0.305 -9.754 1.00 0.00 H new ATOM 416 N CYS A 32 -3.519 -1.425 -7.511 1.00 0.00 N ATOM 417 CA CYS A 32 -4.367 -2.583 -7.255 1.00 0.00 C ATOM 418 C CYS A 32 -5.143 -2.977 -8.509 1.00 0.00 C ATOM 419 O CYS A 32 -5.338 -2.164 -9.412 1.00 0.00 O ATOM 420 CB CYS A 32 -5.341 -2.284 -6.113 1.00 0.00 C ATOM 421 SG CYS A 32 -6.135 -3.764 -5.407 1.00 0.00 S ATOM 0 H CYS A 32 -3.564 -0.702 -6.793 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.725 -3.416 -6.969 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.806 -1.759 -5.321 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.115 -1.608 -6.477 1.00 0.00 H new ATOM 0 HG CYS A 32 -6.770 -3.439 -4.320 1.00 0.00 H new ATOM 426 N ASP A 33 -5.581 -4.230 -8.556 1.00 0.00 N ATOM 427 CA ASP A 33 -6.336 -4.734 -9.698 1.00 0.00 C ATOM 428 C ASP A 33 -7.835 -4.708 -9.412 1.00 0.00 C ATOM 429 O ASP A 33 -8.643 -4.458 -10.305 1.00 0.00 O ATOM 430 CB ASP A 33 -5.894 -6.157 -10.042 1.00 0.00 C ATOM 431 CG ASP A 33 -6.375 -6.598 -11.410 1.00 0.00 C ATOM 432 OD1 ASP A 33 -7.488 -7.157 -11.496 1.00 0.00 O ATOM 433 OD2 ASP A 33 -5.638 -6.382 -12.395 1.00 0.00 O ATOM 0 H ASP A 33 -5.426 -4.916 -7.817 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.135 -4.085 -10.550 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -4.806 -6.215 -10.007 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.275 -6.845 -9.287 1.00 0.00 H new ATOM 438 N ASN A 34 -8.198 -4.970 -8.161 1.00 0.00 N ATOM 439 CA ASN A 34 -9.599 -4.979 -7.757 1.00 0.00 C ATOM 440 C ASN A 34 -10.324 -3.743 -8.281 1.00 0.00 C ATOM 441 O ASN A 34 -9.927 -2.605 -8.026 1.00 0.00 O ATOM 442 CB ASN A 34 -9.713 -5.043 -6.233 1.00 0.00 C ATOM 443 CG ASN A 34 -11.030 -5.640 -5.776 1.00 0.00 C ATOM 444 OD1 ASN A 34 -11.457 -6.682 -6.272 1.00 0.00 O ATOM 445 ND2 ASN A 34 -11.680 -4.980 -4.825 1.00 0.00 N ATOM 0 H ASN A 34 -7.541 -5.179 -7.409 1.00 0.00 H new ATOM 0 HA ASN A 34 -10.069 -5.864 -8.186 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -8.890 -5.637 -5.835 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.610 -4.039 -5.821 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.571 -5.333 -4.477 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.288 -4.119 -4.442 1.00 0.00 H new ATOM 452 N PRO A 35 -11.413 -3.968 -9.030 1.00 0.00 N ATOM 453 CA PRO A 35 -12.217 -2.885 -9.605 1.00 0.00 C ATOM 454 C PRO A 35 -12.989 -2.110 -8.542 1.00 0.00 C ATOM 455 O PRO A 35 -13.432 -0.986 -8.780 1.00 0.00 O ATOM 456 CB PRO A 35 -13.183 -3.618 -10.539 1.00 0.00 C ATOM 457 CG PRO A 35 -13.289 -4.992 -9.973 1.00 0.00 C ATOM 458 CD PRO A 35 -11.944 -5.298 -9.374 1.00 0.00 C ATOM 0 HA PRO A 35 -11.599 -2.141 -10.107 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -14.155 -3.126 -10.568 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -12.806 -3.639 -11.561 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -14.073 -5.044 -9.218 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -13.545 -5.715 -10.748 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -12.032 -5.936 -8.494 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -11.298 -5.818 -10.081 1.00 0.00 H new ATOM 466 N ASP A 36 -13.144 -2.716 -7.370 1.00 0.00 N ATOM 467 CA ASP A 36 -13.861 -2.081 -6.271 1.00 0.00 C ATOM 468 C ASP A 36 -12.950 -1.123 -5.510 1.00 0.00 C ATOM 469 O ASP A 36 -13.379 -0.052 -5.079 1.00 0.00 O ATOM 470 CB ASP A 36 -14.417 -3.140 -5.318 1.00 0.00 C ATOM 471 CG ASP A 36 -15.330 -4.127 -6.018 1.00 0.00 C ATOM 472 OD1 ASP A 36 -15.172 -4.315 -7.242 1.00 0.00 O ATOM 473 OD2 ASP A 36 -16.203 -4.711 -5.342 1.00 0.00 O ATOM 0 H ASP A 36 -12.783 -3.646 -7.157 1.00 0.00 H new ATOM 0 HA ASP A 36 -14.689 -1.510 -6.691 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -13.590 -3.679 -4.856 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -14.966 -2.649 -4.514 1.00 0.00 H new ATOM 478 N CYS A 37 -11.691 -1.515 -5.346 1.00 0.00 N ATOM 479 CA CYS A 37 -10.719 -0.693 -4.636 1.00 0.00 C ATOM 480 C CYS A 37 -10.907 0.784 -4.973 1.00 0.00 C ATOM 481 O CYS A 37 -11.063 1.151 -6.138 1.00 0.00 O ATOM 482 CB CYS A 37 -9.296 -1.130 -4.988 1.00 0.00 C ATOM 483 SG CYS A 37 -8.079 -0.831 -3.666 1.00 0.00 S ATOM 0 H CYS A 37 -11.320 -2.398 -5.696 1.00 0.00 H new ATOM 0 HA CYS A 37 -10.879 -0.827 -3.566 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.303 -2.193 -5.228 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -8.977 -0.603 -5.887 1.00 0.00 H new ATOM 0 HG CYS A 37 -7.671 -1.968 -3.186 1.00 0.00 H new ATOM 488 N SER A 38 -10.890 1.626 -3.945 1.00 0.00 N ATOM 489 CA SER A 38 -11.061 3.063 -4.131 1.00 0.00 C ATOM 490 C SER A 38 -9.710 3.758 -4.267 1.00 0.00 C ATOM 491 O SER A 38 -9.543 4.657 -5.092 1.00 0.00 O ATOM 492 CB SER A 38 -11.840 3.661 -2.957 1.00 0.00 C ATOM 493 OG SER A 38 -13.147 3.119 -2.883 1.00 0.00 O ATOM 0 H SER A 38 -10.760 1.339 -2.975 1.00 0.00 H new ATOM 0 HA SER A 38 -11.625 3.221 -5.050 1.00 0.00 H new ATOM 0 HB2 SER A 38 -11.308 3.465 -2.026 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.898 4.744 -3.069 1.00 0.00 H new ATOM 0 HG SER A 38 -13.623 3.516 -2.124 1.00 0.00 H new ATOM 499 N ILE A 39 -8.750 3.336 -3.452 1.00 0.00 N ATOM 500 CA ILE A 39 -7.413 3.916 -3.482 1.00 0.00 C ATOM 501 C ILE A 39 -6.668 3.516 -4.751 1.00 0.00 C ATOM 502 O ILE A 39 -6.354 4.360 -5.589 1.00 0.00 O ATOM 503 CB ILE A 39 -6.585 3.486 -2.257 1.00 0.00 C ATOM 504 CG1 ILE A 39 -7.365 3.753 -0.968 1.00 0.00 C ATOM 505 CG2 ILE A 39 -5.251 4.217 -2.236 1.00 0.00 C ATOM 506 CD1 ILE A 39 -6.770 3.080 0.249 1.00 0.00 C ATOM 0 H ILE A 39 -8.873 2.594 -2.763 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.539 4.999 -3.463 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.390 2.416 -2.327 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -7.407 4.828 -0.794 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.392 3.411 -1.097 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.677 3.902 -1.364 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.693 3.981 -3.142 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -5.426 5.292 -2.187 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -7.374 3.313 1.126 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.753 2.001 0.096 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.753 3.440 0.403 1.00 0.00 H new ATOM 518 N GLU A 40 -6.390 2.223 -4.885 1.00 0.00 N ATOM 519 CA GLU A 40 -5.683 1.712 -6.053 1.00 0.00 C ATOM 520 C GLU A 40 -4.241 2.210 -6.077 1.00 0.00 C ATOM 521 O GLU A 40 -3.642 2.357 -7.143 1.00 0.00 O ATOM 522 CB GLU A 40 -6.401 2.132 -7.337 1.00 0.00 C ATOM 523 CG GLU A 40 -7.913 1.997 -7.261 1.00 0.00 C ATOM 524 CD GLU A 40 -8.404 0.652 -7.760 1.00 0.00 C ATOM 525 OE1 GLU A 40 -7.576 -0.276 -7.876 1.00 0.00 O ATOM 526 OE2 GLU A 40 -9.616 0.527 -8.035 1.00 0.00 O ATOM 0 H GLU A 40 -6.643 1.511 -4.200 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.672 0.624 -5.991 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.148 3.168 -7.562 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.032 1.526 -8.165 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.235 2.137 -6.229 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.375 2.790 -7.850 1.00 0.00 H new ATOM 533 N TRP A 41 -3.691 2.470 -4.896 1.00 0.00 N ATOM 534 CA TRP A 41 -2.320 2.953 -4.782 1.00 0.00 C ATOM 535 C TRP A 41 -1.816 2.825 -3.348 1.00 0.00 C ATOM 536 O TRP A 41 -2.493 3.229 -2.403 1.00 0.00 O ATOM 537 CB TRP A 41 -2.231 4.410 -5.238 1.00 0.00 C ATOM 538 CG TRP A 41 -2.390 4.579 -6.719 1.00 0.00 C ATOM 539 CD1 TRP A 41 -3.530 4.924 -7.387 1.00 0.00 C ATOM 540 CD2 TRP A 41 -1.375 4.409 -7.715 1.00 0.00 C ATOM 541 NE1 TRP A 41 -3.285 4.978 -8.738 1.00 0.00 N ATOM 542 CE2 TRP A 41 -1.970 4.668 -8.965 1.00 0.00 C ATOM 543 CE3 TRP A 41 -0.021 4.066 -7.672 1.00 0.00 C ATOM 544 CZ2 TRP A 41 -1.257 4.592 -10.158 1.00 0.00 C ATOM 545 CZ3 TRP A 41 0.685 3.991 -8.857 1.00 0.00 C ATOM 546 CH2 TRP A 41 0.067 4.254 -10.087 1.00 0.00 C ATOM 0 H TRP A 41 -4.173 2.354 -4.005 1.00 0.00 H new ATOM 0 HA TRP A 41 -1.690 2.339 -5.426 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -3.000 4.990 -4.729 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -1.268 4.820 -4.934 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -4.484 5.125 -6.922 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -3.971 5.211 -9.456 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.465 3.863 -6.729 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -1.732 4.793 -11.107 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.732 3.725 -8.835 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.647 4.189 -10.996 1.00 0.00 H new ATOM 557 N PHE A 42 -0.623 2.260 -3.194 1.00 0.00 N ATOM 558 CA PHE A 42 -0.029 2.078 -1.874 1.00 0.00 C ATOM 559 C PHE A 42 1.488 2.230 -1.936 1.00 0.00 C ATOM 560 O PHE A 42 2.056 2.485 -2.999 1.00 0.00 O ATOM 561 CB PHE A 42 -0.392 0.702 -1.313 1.00 0.00 C ATOM 562 CG PHE A 42 -1.872 0.484 -1.173 1.00 0.00 C ATOM 563 CD1 PHE A 42 -2.672 0.329 -2.294 1.00 0.00 C ATOM 564 CD2 PHE A 42 -2.462 0.434 0.079 1.00 0.00 C ATOM 565 CE1 PHE A 42 -4.033 0.127 -2.168 1.00 0.00 C ATOM 566 CE2 PHE A 42 -3.823 0.232 0.211 1.00 0.00 C ATOM 567 CZ PHE A 42 -4.610 0.080 -0.914 1.00 0.00 C ATOM 0 H PHE A 42 -0.049 1.921 -3.966 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.428 2.848 -1.214 1.00 0.00 H new ATOM 0 HB2 PHE A 42 0.021 -0.068 -1.965 1.00 0.00 H new ATOM 0 HB3 PHE A 42 0.079 0.580 -0.338 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.227 0.367 -3.277 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.852 0.554 0.962 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -4.645 0.006 -3.049 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -4.271 0.193 1.193 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.674 -0.075 -0.813 1.00 0.00 H new ATOM 577 N HIS A 43 2.140 2.072 -0.788 1.00 0.00 N ATOM 578 CA HIS A 43 3.591 2.192 -0.710 1.00 0.00 C ATOM 579 C HIS A 43 4.235 0.834 -0.442 1.00 0.00 C ATOM 580 O HIS A 43 3.909 0.164 0.538 1.00 0.00 O ATOM 581 CB HIS A 43 3.985 3.181 0.387 1.00 0.00 C ATOM 582 CG HIS A 43 3.330 4.521 0.248 1.00 0.00 C ATOM 583 ND1 HIS A 43 2.508 5.061 1.215 1.00 0.00 N ATOM 584 CD2 HIS A 43 3.381 5.432 -0.751 1.00 0.00 C ATOM 585 CE1 HIS A 43 2.080 6.245 0.815 1.00 0.00 C ATOM 586 NE2 HIS A 43 2.596 6.494 -0.375 1.00 0.00 N ATOM 0 H HIS A 43 1.686 1.861 0.101 1.00 0.00 H new ATOM 0 HA HIS A 43 3.952 2.563 -1.669 1.00 0.00 H new ATOM 0 HB2 HIS A 43 3.725 2.757 1.357 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.067 3.312 0.376 1.00 0.00 H new ATOM 0 HD1 HIS A 43 2.268 4.616 2.101 1.00 0.00 H new ATOM 0 HD2 HIS A 43 3.936 5.341 -1.673 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.420 6.898 1.367 1.00 0.00 H new ATOM 594 N PHE A 44 5.149 0.435 -1.320 1.00 0.00 N ATOM 595 CA PHE A 44 5.836 -0.844 -1.179 1.00 0.00 C ATOM 596 C PHE A 44 6.117 -1.151 0.289 1.00 0.00 C ATOM 597 O PHE A 44 5.503 -2.042 0.876 1.00 0.00 O ATOM 598 CB PHE A 44 7.147 -0.832 -1.968 1.00 0.00 C ATOM 599 CG PHE A 44 6.981 -1.214 -3.411 1.00 0.00 C ATOM 600 CD1 PHE A 44 6.027 -0.592 -4.201 1.00 0.00 C ATOM 601 CD2 PHE A 44 7.779 -2.194 -3.979 1.00 0.00 C ATOM 602 CE1 PHE A 44 5.871 -0.942 -5.529 1.00 0.00 C ATOM 603 CE2 PHE A 44 7.628 -2.548 -5.306 1.00 0.00 C ATOM 604 CZ PHE A 44 6.674 -1.921 -6.082 1.00 0.00 C ATOM 0 H PHE A 44 5.431 0.978 -2.136 1.00 0.00 H new ATOM 0 HA PHE A 44 5.186 -1.623 -1.578 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.586 0.164 -1.912 1.00 0.00 H new ATOM 0 HB3 PHE A 44 7.851 -1.518 -1.497 1.00 0.00 H new ATOM 0 HD1 PHE A 44 5.398 0.175 -3.774 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.528 -2.687 -3.377 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.123 -0.451 -6.133 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.256 -3.315 -5.736 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.555 -2.195 -7.120 1.00 0.00 H new ATOM 614 N ALA A 45 7.050 -0.408 0.876 1.00 0.00 N ATOM 615 CA ALA A 45 7.411 -0.600 2.275 1.00 0.00 C ATOM 616 C ALA A 45 6.176 -0.861 3.130 1.00 0.00 C ATOM 617 O ALA A 45 6.084 -1.884 3.809 1.00 0.00 O ATOM 618 CB ALA A 45 8.169 0.613 2.795 1.00 0.00 C ATOM 0 H ALA A 45 7.569 0.332 0.404 1.00 0.00 H new ATOM 0 HA ALA A 45 8.058 -1.475 2.341 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.433 0.456 3.841 1.00 0.00 H new ATOM 0 HB2 ALA A 45 9.077 0.753 2.209 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.541 1.499 2.708 1.00 0.00 H new ATOM 624 N CYS A 46 5.229 0.069 3.093 1.00 0.00 N ATOM 625 CA CYS A 46 3.999 -0.060 3.866 1.00 0.00 C ATOM 626 C CYS A 46 3.367 -1.433 3.657 1.00 0.00 C ATOM 627 O CYS A 46 3.065 -2.141 4.617 1.00 0.00 O ATOM 628 CB CYS A 46 3.007 1.036 3.471 1.00 0.00 C ATOM 629 SG CYS A 46 3.282 2.627 4.314 1.00 0.00 S ATOM 0 H CYS A 46 5.289 0.921 2.536 1.00 0.00 H new ATOM 0 HA CYS A 46 4.249 0.048 4.921 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.065 1.193 2.394 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.996 0.692 3.689 1.00 0.00 H new ATOM 0 HG CYS A 46 2.260 3.405 4.116 1.00 0.00 H new ATOM 634 N VAL A 47 3.170 -1.802 2.395 1.00 0.00 N ATOM 635 CA VAL A 47 2.575 -3.090 2.059 1.00 0.00 C ATOM 636 C VAL A 47 3.624 -4.196 2.059 1.00 0.00 C ATOM 637 O VAL A 47 3.468 -5.214 1.386 1.00 0.00 O ATOM 638 CB VAL A 47 1.888 -3.049 0.681 1.00 0.00 C ATOM 639 CG1 VAL A 47 0.778 -2.009 0.669 1.00 0.00 C ATOM 640 CG2 VAL A 47 2.906 -2.766 -0.413 1.00 0.00 C ATOM 0 H VAL A 47 3.414 -1.227 1.589 1.00 0.00 H new ATOM 0 HA VAL A 47 1.827 -3.302 2.823 1.00 0.00 H new ATOM 0 HB VAL A 47 1.442 -4.024 0.487 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.304 -1.994 -0.312 1.00 0.00 H new ATOM 0 HG12 VAL A 47 0.036 -2.260 1.427 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.198 -1.026 0.884 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.403 -2.741 -1.380 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.383 -1.804 -0.226 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.663 -3.551 -0.418 1.00 0.00 H new ATOM 650 N GLY A 48 4.695 -3.989 2.819 1.00 0.00 N ATOM 651 CA GLY A 48 5.755 -4.978 2.893 1.00 0.00 C ATOM 652 C GLY A 48 6.065 -5.597 1.545 1.00 0.00 C ATOM 653 O GLY A 48 5.946 -6.811 1.369 1.00 0.00 O ATOM 0 H GLY A 48 4.848 -3.154 3.385 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.656 -4.511 3.291 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.467 -5.763 3.592 1.00 0.00 H new ATOM 657 N LEU A 49 6.461 -4.764 0.590 1.00 0.00 N ATOM 658 CA LEU A 49 6.788 -5.236 -0.751 1.00 0.00 C ATOM 659 C LEU A 49 8.271 -5.044 -1.051 1.00 0.00 C ATOM 660 O LEU A 49 8.666 -4.063 -1.681 1.00 0.00 O ATOM 661 CB LEU A 49 5.945 -4.497 -1.793 1.00 0.00 C ATOM 662 CG LEU A 49 4.674 -5.210 -2.256 1.00 0.00 C ATOM 663 CD1 LEU A 49 3.973 -4.402 -3.337 1.00 0.00 C ATOM 664 CD2 LEU A 49 4.999 -6.609 -2.758 1.00 0.00 C ATOM 0 H LEU A 49 6.564 -3.757 0.719 1.00 0.00 H new ATOM 0 HA LEU A 49 6.562 -6.301 -0.799 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.664 -3.527 -1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.569 -4.305 -2.666 1.00 0.00 H new ATOM 0 HG LEU A 49 4.000 -5.300 -1.404 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.071 -4.925 -3.654 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.705 -3.422 -2.942 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.640 -4.279 -4.190 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.082 -7.101 -3.083 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.692 -6.543 -3.596 1.00 0.00 H new ATOM 0 HD23 LEU A 49 5.456 -7.187 -1.954 1.00 0.00 H new ATOM 676 N THR A 50 9.089 -5.988 -0.596 1.00 0.00 N ATOM 677 CA THR A 50 10.528 -5.924 -0.816 1.00 0.00 C ATOM 678 C THR A 50 10.848 -5.611 -2.273 1.00 0.00 C ATOM 679 O THR A 50 11.757 -4.834 -2.568 1.00 0.00 O ATOM 680 CB THR A 50 11.216 -7.244 -0.423 1.00 0.00 C ATOM 681 OG1 THR A 50 12.633 -7.127 -0.590 1.00 0.00 O ATOM 682 CG2 THR A 50 10.694 -8.398 -1.265 1.00 0.00 C ATOM 0 H THR A 50 8.779 -6.807 -0.072 1.00 0.00 H new ATOM 0 HA THR A 50 10.909 -5.123 -0.183 1.00 0.00 H new ATOM 0 HB THR A 50 10.990 -7.448 0.624 1.00 0.00 H new ATOM 0 HG1 THR A 50 13.063 -7.970 -0.336 1.00 0.00 H new ATOM 0 HG21 THR A 50 11.195 -9.320 -0.969 1.00 0.00 H new ATOM 0 HG22 THR A 50 9.620 -8.503 -1.112 1.00 0.00 H new ATOM 0 HG23 THR A 50 10.893 -8.199 -2.318 1.00 0.00 H new ATOM 690 N THR A 51 10.096 -6.221 -3.184 1.00 0.00 N ATOM 691 CA THR A 51 10.300 -6.008 -4.611 1.00 0.00 C ATOM 692 C THR A 51 8.970 -5.943 -5.353 1.00 0.00 C ATOM 693 O THR A 51 7.922 -6.280 -4.801 1.00 0.00 O ATOM 694 CB THR A 51 11.164 -7.124 -5.227 1.00 0.00 C ATOM 695 OG1 THR A 51 10.596 -8.404 -4.931 1.00 0.00 O ATOM 696 CG2 THR A 51 12.588 -7.061 -4.696 1.00 0.00 C ATOM 0 H THR A 51 9.340 -6.867 -2.958 1.00 0.00 H new ATOM 0 HA THR A 51 10.819 -5.056 -4.717 1.00 0.00 H new ATOM 0 HB THR A 51 11.189 -6.979 -6.307 1.00 0.00 H new ATOM 0 HG1 THR A 51 11.151 -9.108 -5.328 1.00 0.00 H new ATOM 0 HG21 THR A 51 13.179 -7.859 -5.145 1.00 0.00 H new ATOM 0 HG22 THR A 51 13.028 -6.096 -4.949 1.00 0.00 H new ATOM 0 HG23 THR A 51 12.578 -7.182 -3.613 1.00 0.00 H new ATOM 704 N LYS A 52 9.018 -5.509 -6.608 1.00 0.00 N ATOM 705 CA LYS A 52 7.817 -5.402 -7.428 1.00 0.00 C ATOM 706 C LYS A 52 7.142 -6.761 -7.584 1.00 0.00 C ATOM 707 O LYS A 52 7.769 -7.753 -7.956 1.00 0.00 O ATOM 708 CB LYS A 52 8.164 -4.832 -8.805 1.00 0.00 C ATOM 709 CG LYS A 52 6.965 -4.274 -9.552 1.00 0.00 C ATOM 710 CD LYS A 52 7.376 -3.632 -10.866 1.00 0.00 C ATOM 711 CE LYS A 52 6.258 -2.777 -11.443 1.00 0.00 C ATOM 712 NZ LYS A 52 6.182 -1.445 -10.782 1.00 0.00 N ATOM 0 H LYS A 52 9.877 -5.225 -7.080 1.00 0.00 H new ATOM 0 HA LYS A 52 7.124 -4.727 -6.926 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.907 -4.043 -8.686 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.625 -5.615 -9.407 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.251 -5.074 -9.745 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.458 -3.537 -8.929 1.00 0.00 H new ATOM 0 HD2 LYS A 52 8.262 -3.017 -10.710 1.00 0.00 H new ATOM 0 HD3 LYS A 52 7.648 -4.408 -11.582 1.00 0.00 H new ATOM 0 HE2 LYS A 52 6.418 -2.643 -12.513 1.00 0.00 H new ATOM 0 HE3 LYS A 52 5.306 -3.296 -11.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 5.408 -0.892 -11.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 6.004 -1.572 -9.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 7.081 -0.939 -10.916 1.00 0.00 H new ATOM 726 N PRO A 53 5.833 -6.809 -7.296 1.00 0.00 N ATOM 727 CA PRO A 53 5.044 -8.040 -7.400 1.00 0.00 C ATOM 728 C PRO A 53 4.842 -8.479 -8.846 1.00 0.00 C ATOM 729 O PRO A 53 4.205 -7.779 -9.633 1.00 0.00 O ATOM 730 CB PRO A 53 3.705 -7.658 -6.765 1.00 0.00 C ATOM 731 CG PRO A 53 3.612 -6.181 -6.936 1.00 0.00 C ATOM 732 CD PRO A 53 5.022 -5.665 -6.847 1.00 0.00 C ATOM 0 HA PRO A 53 5.537 -8.882 -6.914 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.875 -8.166 -7.256 1.00 0.00 H new ATOM 0 HB3 PRO A 53 3.672 -7.937 -5.712 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.163 -5.927 -7.896 1.00 0.00 H new ATOM 0 HG3 PRO A 53 2.984 -5.737 -6.163 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.171 -4.792 -7.483 1.00 0.00 H new ATOM 0 HD3 PRO A 53 5.277 -5.366 -5.830 1.00 0.00 H new ATOM 740 N ARG A 54 5.387 -9.641 -9.188 1.00 0.00 N ATOM 741 CA ARG A 54 5.267 -10.173 -10.541 1.00 0.00 C ATOM 742 C ARG A 54 3.824 -10.564 -10.845 1.00 0.00 C ATOM 743 O ARG A 54 3.093 -11.013 -9.963 1.00 0.00 O ATOM 744 CB ARG A 54 6.183 -11.385 -10.719 1.00 0.00 C ATOM 745 CG ARG A 54 7.663 -11.043 -10.662 1.00 0.00 C ATOM 746 CD ARG A 54 8.527 -12.292 -10.735 1.00 0.00 C ATOM 747 NE ARG A 54 8.393 -12.977 -12.018 1.00 0.00 N ATOM 748 CZ ARG A 54 9.075 -12.639 -13.106 1.00 0.00 C ATOM 749 NH1 ARG A 54 9.936 -11.631 -13.067 1.00 0.00 N ATOM 750 NH2 ARG A 54 8.898 -13.310 -14.237 1.00 0.00 N ATOM 0 H ARG A 54 5.916 -10.233 -8.547 1.00 0.00 H new ATOM 0 HA ARG A 54 5.569 -9.392 -11.239 1.00 0.00 H new ATOM 0 HB2 ARG A 54 5.958 -12.117 -9.944 1.00 0.00 H new ATOM 0 HB3 ARG A 54 5.964 -11.858 -11.677 1.00 0.00 H new ATOM 0 HG2 ARG A 54 7.915 -10.376 -11.486 1.00 0.00 H new ATOM 0 HG3 ARG A 54 7.878 -10.504 -9.739 1.00 0.00 H new ATOM 0 HD2 ARG A 54 9.571 -12.020 -10.577 1.00 0.00 H new ATOM 0 HD3 ARG A 54 8.249 -12.972 -9.930 1.00 0.00 H new ATOM 0 HE ARG A 54 7.740 -13.758 -12.082 1.00 0.00 H new ATOM 0 HH11 ARG A 54 10.076 -11.113 -12.200 1.00 0.00 H new ATOM 0 HH12 ARG A 54 10.458 -11.374 -13.904 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.237 -14.086 -14.271 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.423 -13.049 -15.072 1.00 0.00 H new ATOM 764 N GLY A 55 3.420 -10.390 -12.099 1.00 0.00 N ATOM 765 CA GLY A 55 2.066 -10.729 -12.497 1.00 0.00 C ATOM 766 C GLY A 55 1.039 -9.762 -11.941 1.00 0.00 C ATOM 767 O GLY A 55 1.036 -8.580 -12.287 1.00 0.00 O ATOM 0 H GLY A 55 4.006 -10.020 -12.847 1.00 0.00 H new ATOM 0 HA2 GLY A 55 2.002 -10.737 -13.585 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.832 -11.738 -12.157 1.00 0.00 H new ATOM 771 N LYS A 56 0.163 -10.264 -11.078 1.00 0.00 N ATOM 772 CA LYS A 56 -0.874 -9.438 -10.472 1.00 0.00 C ATOM 773 C LYS A 56 -0.579 -9.188 -8.997 1.00 0.00 C ATOM 774 O LYS A 56 0.251 -9.870 -8.396 1.00 0.00 O ATOM 775 CB LYS A 56 -2.242 -10.108 -10.623 1.00 0.00 C ATOM 776 CG LYS A 56 -2.756 -10.126 -12.052 1.00 0.00 C ATOM 777 CD LYS A 56 -4.228 -10.500 -12.110 1.00 0.00 C ATOM 778 CE LYS A 56 -4.436 -11.985 -11.856 1.00 0.00 C ATOM 779 NZ LYS A 56 -5.714 -12.474 -12.444 1.00 0.00 N ATOM 0 H LYS A 56 0.151 -11.240 -10.782 1.00 0.00 H new ATOM 0 HA LYS A 56 -0.887 -8.479 -10.989 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -2.178 -11.132 -10.256 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -2.963 -9.588 -9.993 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -2.611 -9.145 -12.504 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.175 -10.837 -12.640 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -4.781 -9.922 -11.369 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -4.633 -10.237 -13.087 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.603 -12.546 -12.280 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -4.434 -12.174 -10.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -5.819 -13.490 -12.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -6.511 -11.956 -12.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -5.705 -12.317 -13.472 1.00 0.00 H new ATOM 793 N TRP A 57 -1.264 -8.208 -8.419 1.00 0.00 N ATOM 794 CA TRP A 57 -1.076 -7.869 -7.013 1.00 0.00 C ATOM 795 C TRP A 57 -2.344 -7.260 -6.425 1.00 0.00 C ATOM 796 O TRP A 57 -2.948 -6.367 -7.019 1.00 0.00 O ATOM 797 CB TRP A 57 0.094 -6.896 -6.854 1.00 0.00 C ATOM 798 CG TRP A 57 0.242 -6.370 -5.458 1.00 0.00 C ATOM 799 CD1 TRP A 57 1.019 -6.892 -4.464 1.00 0.00 C ATOM 800 CD2 TRP A 57 -0.404 -5.219 -4.903 1.00 0.00 C ATOM 801 NE1 TRP A 57 0.894 -6.135 -3.324 1.00 0.00 N ATOM 802 CE2 TRP A 57 0.027 -5.103 -3.568 1.00 0.00 C ATOM 803 CE3 TRP A 57 -1.304 -4.275 -5.405 1.00 0.00 C ATOM 804 CZ2 TRP A 57 -0.412 -4.081 -2.730 1.00 0.00 C ATOM 805 CZ3 TRP A 57 -1.740 -3.262 -4.573 1.00 0.00 C ATOM 806 CH2 TRP A 57 -1.293 -3.170 -3.248 1.00 0.00 C ATOM 0 H TRP A 57 -1.955 -7.634 -8.902 1.00 0.00 H new ATOM 0 HA TRP A 57 -0.852 -8.787 -6.470 1.00 0.00 H new ATOM 0 HB2 TRP A 57 1.017 -7.397 -7.146 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -0.043 -6.058 -7.538 1.00 0.00 H new ATOM 0 HD1 TRP A 57 1.640 -7.770 -4.560 1.00 0.00 H new ATOM 0 HE1 TRP A 57 1.370 -6.313 -2.439 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -1.653 -4.336 -6.425 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 -0.070 -4.010 -1.708 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -2.437 -2.528 -4.950 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -1.650 -2.365 -2.623 1.00 0.00 H new ATOM 817 N PHE A 58 -2.742 -7.749 -5.255 1.00 0.00 N ATOM 818 CA PHE A 58 -3.939 -7.253 -4.587 1.00 0.00 C ATOM 819 C PHE A 58 -3.594 -6.647 -3.230 1.00 0.00 C ATOM 820 O PHE A 58 -3.074 -7.329 -2.346 1.00 0.00 O ATOM 821 CB PHE A 58 -4.955 -8.383 -4.409 1.00 0.00 C ATOM 822 CG PHE A 58 -5.431 -8.970 -5.707 1.00 0.00 C ATOM 823 CD1 PHE A 58 -6.317 -8.275 -6.514 1.00 0.00 C ATOM 824 CD2 PHE A 58 -4.992 -10.218 -6.120 1.00 0.00 C ATOM 825 CE1 PHE A 58 -6.757 -8.814 -7.709 1.00 0.00 C ATOM 826 CE2 PHE A 58 -5.428 -10.762 -7.314 1.00 0.00 C ATOM 827 CZ PHE A 58 -6.311 -10.059 -8.109 1.00 0.00 C ATOM 0 H PHE A 58 -2.253 -8.488 -4.750 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.377 -6.475 -5.212 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.507 -9.172 -3.805 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -5.813 -8.005 -3.854 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -6.668 -7.301 -6.206 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -4.301 -10.772 -5.502 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -7.448 -8.262 -8.329 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -5.078 -11.736 -7.624 1.00 0.00 H new ATOM 0 HZ PHE A 58 -6.653 -10.482 -9.042 1.00 0.00 H new ATOM 837 N CYS A 59 -3.885 -5.360 -3.072 1.00 0.00 N ATOM 838 CA CYS A 59 -3.605 -4.659 -1.824 1.00 0.00 C ATOM 839 C CYS A 59 -4.046 -5.491 -0.623 1.00 0.00 C ATOM 840 O CYS A 59 -4.931 -6.342 -0.717 1.00 0.00 O ATOM 841 CB CYS A 59 -4.311 -3.303 -1.807 1.00 0.00 C ATOM 842 SG CYS A 59 -6.090 -3.395 -1.423 1.00 0.00 S ATOM 0 H CYS A 59 -4.315 -4.781 -3.793 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.529 -4.500 -1.758 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.824 -2.661 -1.072 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.184 -2.827 -2.779 1.00 0.00 H new ATOM 0 HG CYS A 59 -6.719 -3.958 -2.412 1.00 0.00 H new ATOM 847 N PRO A 60 -3.416 -5.239 0.534 1.00 0.00 N ATOM 848 CA PRO A 60 -3.727 -5.952 1.776 1.00 0.00 C ATOM 849 C PRO A 60 -5.099 -5.582 2.330 1.00 0.00 C ATOM 850 O PRO A 60 -5.487 -6.034 3.407 1.00 0.00 O ATOM 851 CB PRO A 60 -2.623 -5.496 2.734 1.00 0.00 C ATOM 852 CG PRO A 60 -2.196 -4.167 2.213 1.00 0.00 C ATOM 853 CD PRO A 60 -2.351 -4.239 0.719 1.00 0.00 C ATOM 0 HA PRO A 60 -3.762 -7.031 1.627 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -2.992 -5.420 3.757 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.793 -6.202 2.746 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.809 -3.369 2.631 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.163 -3.953 2.488 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -2.629 -3.273 0.297 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -1.424 -4.544 0.233 1.00 0.00 H new ATOM 861 N ARG A 61 -5.828 -4.756 1.586 1.00 0.00 N ATOM 862 CA ARG A 61 -7.157 -4.324 2.003 1.00 0.00 C ATOM 863 C ARG A 61 -8.239 -5.045 1.205 1.00 0.00 C ATOM 864 O ARG A 61 -9.388 -5.136 1.637 1.00 0.00 O ATOM 865 CB ARG A 61 -7.303 -2.812 1.830 1.00 0.00 C ATOM 866 CG ARG A 61 -6.787 -2.010 3.014 1.00 0.00 C ATOM 867 CD ARG A 61 -7.252 -0.564 2.953 1.00 0.00 C ATOM 868 NE ARG A 61 -7.345 -0.076 1.579 1.00 0.00 N ATOM 869 CZ ARG A 61 -8.451 -0.147 0.847 1.00 0.00 C ATOM 870 NH1 ARG A 61 -9.553 -0.682 1.355 1.00 0.00 N ATOM 871 NH2 ARG A 61 -8.457 0.318 -0.396 1.00 0.00 N ATOM 0 H ARG A 61 -5.521 -4.373 0.692 1.00 0.00 H new ATOM 0 HA ARG A 61 -7.279 -4.576 3.057 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -6.767 -2.504 0.932 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -8.355 -2.573 1.671 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -7.133 -2.466 3.942 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -5.698 -2.043 3.030 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -8.225 -0.476 3.436 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -6.560 0.063 3.514 1.00 0.00 H new ATOM 0 HE ARG A 61 -6.515 0.342 1.159 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -9.553 -1.040 2.310 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -10.401 -0.735 0.791 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -7.612 0.731 -0.790 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -9.307 0.263 -0.957 1.00 0.00 H new ATOM 885 N CYS A 62 -7.863 -5.556 0.037 1.00 0.00 N ATOM 886 CA CYS A 62 -8.800 -6.268 -0.824 1.00 0.00 C ATOM 887 C CYS A 62 -8.635 -7.778 -0.676 1.00 0.00 C ATOM 888 O CYS A 62 -9.614 -8.524 -0.686 1.00 0.00 O ATOM 889 CB CYS A 62 -8.594 -5.862 -2.284 1.00 0.00 C ATOM 890 SG CYS A 62 -9.006 -4.123 -2.638 1.00 0.00 S ATOM 0 H CYS A 62 -6.916 -5.490 -0.335 1.00 0.00 H new ATOM 0 HA CYS A 62 -9.811 -5.999 -0.519 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -7.554 -6.040 -2.556 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -9.204 -6.505 -2.918 1.00 0.00 H new ATOM 0 HG CYS A 62 -8.183 -3.344 -2.001 1.00 0.00 H new ATOM 895 N SER A 63 -7.389 -8.221 -0.538 1.00 0.00 N ATOM 896 CA SER A 63 -7.095 -9.641 -0.391 1.00 0.00 C ATOM 897 C SER A 63 -7.196 -10.069 1.070 1.00 0.00 C ATOM 898 O SER A 63 -6.596 -11.063 1.479 1.00 0.00 O ATOM 899 CB SER A 63 -5.697 -9.952 -0.930 1.00 0.00 C ATOM 900 OG SER A 63 -5.628 -11.274 -1.436 1.00 0.00 O ATOM 0 H SER A 63 -6.567 -7.617 -0.525 1.00 0.00 H new ATOM 0 HA SER A 63 -7.832 -10.201 -0.967 1.00 0.00 H new ATOM 0 HB2 SER A 63 -5.442 -9.244 -1.718 1.00 0.00 H new ATOM 0 HB3 SER A 63 -4.961 -9.824 -0.136 1.00 0.00 H new ATOM 0 HG SER A 63 -4.725 -11.448 -1.776 1.00 0.00 H new