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 -174:sc= 0.171 USER MOD Set 1.2: A 34 ASN : amide:sc= -0.882 K(o=2.5,f=-0.73!) USER MOD Set 1.3: A 37 CYS SG : rot 98:sc= 0.552 USER MOD Set 1.4: A 59 CYS SG : rot -65:sc= 0.779 USER MOD Set 1.5: A 62 CYS SG : rot 64:sc= 1.87 USER MOD Set 2.1: A 19 CYS SG : rot 51:sc= 1.46! USER MOD Set 2.2: A 21 CYS SG : rot -80:sc= -1.29 USER MOD Set 2.3: A 43 HIS : no HE2:sc= -2.8 K(o=-1.8,f=-5.8!) USER MOD Set 2.4: A 46 CYS SG : rot -167:sc= 0.841 USER MOD Set 3.1: A 17 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 22 HIS : no HD1:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-0.84) 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 29 MET CE :methyl 177:sc= -0.155 (180deg=-0.172) 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= -0.187 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 -2.302 14.606 -3.349 1.00 0.00 N ATOM 181 CA PRO A 16 -3.311 13.683 -2.821 1.00 0.00 C ATOM 182 C PRO A 16 -2.688 12.489 -2.107 1.00 0.00 C ATOM 183 O PRO A 16 -1.678 11.943 -2.552 1.00 0.00 O ATOM 184 CB PRO A 16 -4.063 13.225 -4.074 1.00 0.00 C ATOM 185 CG PRO A 16 -3.084 13.391 -5.184 1.00 0.00 C ATOM 186 CD PRO A 16 -2.242 14.583 -4.820 1.00 0.00 C ATOM 0 HA PRO A 16 -3.948 14.159 -2.075 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -4.388 12.188 -3.984 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.957 13.826 -4.241 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.468 12.499 -5.298 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.594 13.549 -6.134 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.218 14.477 -5.179 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -2.638 15.502 -5.253 1.00 0.00 H new ATOM 194 N THR A 17 -3.297 12.086 -0.996 1.00 0.00 N ATOM 195 CA THR A 17 -2.802 10.956 -0.220 1.00 0.00 C ATOM 196 C THR A 17 -3.606 9.694 -0.510 1.00 0.00 C ATOM 197 O THR A 17 -4.837 9.714 -0.497 1.00 0.00 O ATOM 198 CB THR A 17 -2.854 11.247 1.292 1.00 0.00 C ATOM 199 OG1 THR A 17 -4.146 11.750 1.650 1.00 0.00 O ATOM 200 CG2 THR A 17 -1.785 12.255 1.686 1.00 0.00 C ATOM 0 H THR A 17 -4.134 12.526 -0.614 1.00 0.00 H new ATOM 0 HA THR A 17 -1.765 10.799 -0.518 1.00 0.00 H new ATOM 0 HB THR A 17 -2.667 10.315 1.826 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.171 11.931 2.613 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.841 12.445 2.758 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.801 11.857 1.439 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.946 13.187 1.144 1.00 0.00 H new ATOM 208 N TYR A 18 -2.903 8.598 -0.772 1.00 0.00 N ATOM 209 CA TYR A 18 -3.553 7.326 -1.068 1.00 0.00 C ATOM 210 C TYR A 18 -3.281 6.306 0.034 1.00 0.00 C ATOM 211 O TYR A 18 -4.188 5.911 0.767 1.00 0.00 O ATOM 212 CB TYR A 18 -3.067 6.782 -2.412 1.00 0.00 C ATOM 213 CG TYR A 18 -3.277 7.738 -3.564 1.00 0.00 C ATOM 214 CD1 TYR A 18 -2.421 8.815 -3.763 1.00 0.00 C ATOM 215 CD2 TYR A 18 -4.330 7.566 -4.453 1.00 0.00 C ATOM 216 CE1 TYR A 18 -2.610 9.692 -4.813 1.00 0.00 C ATOM 217 CE2 TYR A 18 -4.525 8.437 -5.507 1.00 0.00 C ATOM 218 CZ TYR A 18 -3.662 9.499 -5.683 1.00 0.00 C ATOM 219 OH TYR A 18 -3.854 10.370 -6.731 1.00 0.00 O ATOM 0 H TYR A 18 -1.884 8.564 -0.786 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.628 7.500 -1.121 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.006 6.545 -2.336 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.587 5.848 -2.626 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.594 8.969 -3.085 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.008 6.737 -4.318 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.937 10.525 -4.952 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -5.348 8.288 -6.190 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.638 10.091 -7.249 1.00 0.00 H new ATOM 229 N CYS A 19 -2.026 5.885 0.146 1.00 0.00 N ATOM 230 CA CYS A 19 -1.632 4.912 1.158 1.00 0.00 C ATOM 231 C CYS A 19 -2.302 5.216 2.494 1.00 0.00 C ATOM 232 O CYS A 19 -2.790 6.325 2.720 1.00 0.00 O ATOM 233 CB CYS A 19 -0.112 4.908 1.326 1.00 0.00 C ATOM 234 SG CYS A 19 0.473 3.975 2.778 1.00 0.00 S ATOM 0 H CYS A 19 -1.263 6.203 -0.452 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.957 3.926 0.825 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.341 4.485 0.429 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.237 5.938 1.404 1.00 0.00 H new ATOM 0 HG CYS A 19 -0.061 2.790 2.776 1.00 0.00 H new ATOM 239 N LEU A 20 -2.323 4.224 3.378 1.00 0.00 N ATOM 240 CA LEU A 20 -2.933 4.384 4.694 1.00 0.00 C ATOM 241 C LEU A 20 -2.239 5.488 5.485 1.00 0.00 C ATOM 242 O LEU A 20 -2.892 6.329 6.103 1.00 0.00 O ATOM 243 CB LEU A 20 -2.870 3.068 5.470 1.00 0.00 C ATOM 244 CG LEU A 20 -3.505 1.855 4.788 1.00 0.00 C ATOM 245 CD1 LEU A 20 -2.467 1.095 3.977 1.00 0.00 C ATOM 246 CD2 LEU A 20 -4.154 0.943 5.818 1.00 0.00 C ATOM 0 H LEU A 20 -1.925 3.301 3.207 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.976 4.665 4.552 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.824 2.839 5.673 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -3.357 3.214 6.434 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.279 2.209 4.107 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.937 0.235 3.499 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.050 1.752 3.214 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.669 0.753 4.636 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.601 0.085 5.315 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.399 0.597 6.524 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.928 1.492 6.354 1.00 0.00 H new ATOM 258 N CYS A 21 -0.910 5.481 5.460 1.00 0.00 N ATOM 259 CA CYS A 21 -0.126 6.482 6.173 1.00 0.00 C ATOM 260 C CYS A 21 -0.546 7.892 5.768 1.00 0.00 C ATOM 261 O CYS A 21 -0.164 8.873 6.407 1.00 0.00 O ATOM 262 CB CYS A 21 1.366 6.283 5.898 1.00 0.00 C ATOM 263 SG CYS A 21 1.867 6.683 4.193 1.00 0.00 S ATOM 0 H CYS A 21 -0.354 4.793 4.953 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.311 6.359 7.240 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.938 6.903 6.588 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.628 5.246 6.109 1.00 0.00 H new ATOM 0 HG CYS A 21 1.573 5.688 3.410 1.00 0.00 H new ATOM 268 N HIS A 22 -1.334 7.985 4.701 1.00 0.00 N ATOM 269 CA HIS A 22 -1.806 9.275 4.210 1.00 0.00 C ATOM 270 C HIS A 22 -0.640 10.136 3.737 1.00 0.00 C ATOM 271 O HIS A 22 -0.476 11.272 4.182 1.00 0.00 O ATOM 272 CB HIS A 22 -2.585 10.006 5.304 1.00 0.00 C ATOM 273 CG HIS A 22 -3.969 9.471 5.514 1.00 0.00 C ATOM 274 ND1 HIS A 22 -4.938 9.486 4.533 1.00 0.00 N ATOM 275 CD2 HIS A 22 -4.543 8.903 6.600 1.00 0.00 C ATOM 276 CE1 HIS A 22 -6.049 8.951 5.007 1.00 0.00 C ATOM 277 NE2 HIS A 22 -5.835 8.589 6.259 1.00 0.00 N ATOM 0 H HIS A 22 -1.659 7.183 4.160 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.467 9.094 3.363 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -2.032 9.937 6.241 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -2.648 11.064 5.049 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.072 8.729 7.556 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.974 8.830 4.463 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.519 8.147 6.873 1.00 0.00 H new ATOM 286 N GLN A 23 0.167 9.588 2.834 1.00 0.00 N ATOM 287 CA GLN A 23 1.319 10.307 2.303 1.00 0.00 C ATOM 288 C GLN A 23 1.125 10.628 0.824 1.00 0.00 C ATOM 289 O GLN A 23 0.234 10.084 0.172 1.00 0.00 O ATOM 290 CB GLN A 23 2.593 9.484 2.496 1.00 0.00 C ATOM 291 CG GLN A 23 3.191 9.605 3.889 1.00 0.00 C ATOM 292 CD GLN A 23 4.201 10.730 3.994 1.00 0.00 C ATOM 293 OE1 GLN A 23 3.889 11.889 3.717 1.00 0.00 O ATOM 294 NE2 GLN A 23 5.421 10.395 4.398 1.00 0.00 N ATOM 0 H GLN A 23 0.044 8.649 2.455 1.00 0.00 H new ATOM 0 HA GLN A 23 1.415 11.245 2.850 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.372 8.436 2.294 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.335 9.801 1.763 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.391 9.771 4.611 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.672 8.664 4.157 1.00 0.00 H new ATOM 0 HE21 GLN A 23 5.637 9.422 4.617 1.00 0.00 H new ATOM 0 HE22 GLN A 23 6.142 11.110 4.489 1.00 0.00 H new ATOM 303 N VAL A 24 1.965 11.515 0.301 1.00 0.00 N ATOM 304 CA VAL A 24 1.888 11.908 -1.100 1.00 0.00 C ATOM 305 C VAL A 24 2.568 10.881 -1.998 1.00 0.00 C ATOM 306 O VAL A 24 3.356 10.058 -1.531 1.00 0.00 O ATOM 307 CB VAL A 24 2.535 13.286 -1.334 1.00 0.00 C ATOM 308 CG1 VAL A 24 1.940 14.322 -0.393 1.00 0.00 C ATOM 309 CG2 VAL A 24 4.044 13.201 -1.161 1.00 0.00 C ATOM 0 H VAL A 24 2.707 11.975 0.828 1.00 0.00 H new ATOM 0 HA VAL A 24 0.829 11.964 -1.354 1.00 0.00 H new ATOM 0 HB VAL A 24 2.326 13.598 -2.357 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.409 15.289 -0.573 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.867 14.401 -0.570 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.116 14.020 0.639 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.485 14.183 -1.330 1.00 0.00 H new ATOM 0 HG22 VAL A 24 4.276 12.868 -0.149 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.453 12.491 -1.880 1.00 0.00 H new ATOM 319 N SER A 25 2.259 10.934 -3.289 1.00 0.00 N ATOM 320 CA SER A 25 2.838 10.005 -4.253 1.00 0.00 C ATOM 321 C SER A 25 4.362 10.059 -4.210 1.00 0.00 C ATOM 322 O SER A 25 4.979 10.970 -4.762 1.00 0.00 O ATOM 323 CB SER A 25 2.345 10.329 -5.665 1.00 0.00 C ATOM 324 OG SER A 25 2.545 9.231 -6.539 1.00 0.00 O ATOM 0 H SER A 25 1.611 11.610 -3.692 1.00 0.00 H new ATOM 0 HA SER A 25 2.519 8.997 -3.987 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.286 10.585 -5.634 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.873 11.203 -6.047 1.00 0.00 H new ATOM 0 HG SER A 25 2.220 9.462 -7.434 1.00 0.00 H new ATOM 330 N TYR A 26 4.964 9.075 -3.550 1.00 0.00 N ATOM 331 CA TYR A 26 6.415 9.009 -3.432 1.00 0.00 C ATOM 332 C TYR A 26 6.884 7.567 -3.266 1.00 0.00 C ATOM 333 O TYR A 26 6.104 6.686 -2.907 1.00 0.00 O ATOM 334 CB TYR A 26 6.890 9.851 -2.247 1.00 0.00 C ATOM 335 CG TYR A 26 6.870 9.109 -0.930 1.00 0.00 C ATOM 336 CD1 TYR A 26 7.822 8.137 -0.644 1.00 0.00 C ATOM 337 CD2 TYR A 26 5.900 9.378 0.028 1.00 0.00 C ATOM 338 CE1 TYR A 26 7.808 7.455 0.558 1.00 0.00 C ATOM 339 CE2 TYR A 26 5.879 8.702 1.232 1.00 0.00 C ATOM 340 CZ TYR A 26 6.835 7.742 1.492 1.00 0.00 C ATOM 341 OH TYR A 26 6.816 7.065 2.691 1.00 0.00 O ATOM 0 H TYR A 26 4.469 8.312 -3.089 1.00 0.00 H new ATOM 0 HA TYR A 26 6.847 9.409 -4.350 1.00 0.00 H new ATOM 0 HB2 TYR A 26 7.904 10.199 -2.443 1.00 0.00 H new ATOM 0 HB3 TYR A 26 6.259 10.736 -2.165 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.586 7.911 -1.374 1.00 0.00 H new ATOM 0 HD2 TYR A 26 5.150 10.129 -0.172 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.554 6.702 0.764 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.118 8.924 1.966 1.00 0.00 H new ATOM 0 HH TYR A 26 6.068 7.387 3.237 1.00 0.00 H new ATOM 351 N GLY A 27 8.166 7.334 -3.530 1.00 0.00 N ATOM 352 CA GLY A 27 8.719 5.998 -3.404 1.00 0.00 C ATOM 353 C GLY A 27 8.009 4.991 -4.288 1.00 0.00 C ATOM 354 O GLY A 27 7.099 5.346 -5.035 1.00 0.00 O ATOM 0 H GLY A 27 8.832 8.047 -3.829 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.778 6.021 -3.662 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.651 5.676 -2.365 1.00 0.00 H new ATOM 358 N GLU A 28 8.428 3.732 -4.203 1.00 0.00 N ATOM 359 CA GLU A 28 7.827 2.672 -5.004 1.00 0.00 C ATOM 360 C GLU A 28 6.355 2.489 -4.647 1.00 0.00 C ATOM 361 O GLU A 28 6.001 2.360 -3.476 1.00 0.00 O ATOM 362 CB GLU A 28 8.581 1.357 -4.797 1.00 0.00 C ATOM 363 CG GLU A 28 9.996 1.373 -5.350 1.00 0.00 C ATOM 364 CD GLU A 28 10.845 2.476 -4.748 1.00 0.00 C ATOM 365 OE1 GLU A 28 10.852 3.593 -5.307 1.00 0.00 O ATOM 366 OE2 GLU A 28 11.502 2.223 -3.717 1.00 0.00 O ATOM 0 H GLU A 28 9.180 3.422 -3.588 1.00 0.00 H new ATOM 0 HA GLU A 28 7.895 2.960 -6.053 1.00 0.00 H new ATOM 0 HB2 GLU A 28 8.619 1.134 -3.731 1.00 0.00 H new ATOM 0 HB3 GLU A 28 8.023 0.550 -5.272 1.00 0.00 H new ATOM 0 HG2 GLU A 28 10.468 0.410 -5.157 1.00 0.00 H new ATOM 0 HG3 GLU A 28 9.958 1.498 -6.432 1.00 0.00 H new ATOM 373 N MET A 29 5.502 2.480 -5.666 1.00 0.00 N ATOM 374 CA MET A 29 4.068 2.312 -5.461 1.00 0.00 C ATOM 375 C MET A 29 3.489 1.311 -6.455 1.00 0.00 C ATOM 376 O MET A 29 4.142 0.948 -7.435 1.00 0.00 O ATOM 377 CB MET A 29 3.350 3.657 -5.597 1.00 0.00 C ATOM 378 CG MET A 29 3.685 4.640 -4.487 1.00 0.00 C ATOM 379 SD MET A 29 2.581 6.065 -4.465 1.00 0.00 S ATOM 380 CE MET A 29 1.103 5.338 -3.762 1.00 0.00 C ATOM 0 H MET A 29 5.779 2.587 -6.642 1.00 0.00 H new ATOM 0 HA MET A 29 3.914 1.926 -4.453 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.610 4.103 -6.557 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.274 3.486 -5.607 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.631 4.129 -3.526 1.00 0.00 H new ATOM 0 HG3 MET A 29 4.712 4.983 -4.609 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.343 6.109 -3.635 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.726 4.563 -4.430 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.339 4.898 -2.793 1.00 0.00 H new ATOM 390 N ILE A 30 2.264 0.868 -6.197 1.00 0.00 N ATOM 391 CA ILE A 30 1.599 -0.090 -7.071 1.00 0.00 C ATOM 392 C ILE A 30 0.133 0.278 -7.277 1.00 0.00 C ATOM 393 O ILE A 30 -0.434 1.062 -6.517 1.00 0.00 O ATOM 394 CB ILE A 30 1.682 -1.520 -6.505 1.00 0.00 C ATOM 395 CG1 ILE A 30 0.725 -1.680 -5.322 1.00 0.00 C ATOM 396 CG2 ILE A 30 3.108 -1.842 -6.086 1.00 0.00 C ATOM 397 CD1 ILE A 30 1.294 -1.182 -4.012 1.00 0.00 C ATOM 0 H ILE A 30 1.712 1.157 -5.390 1.00 0.00 H new ATOM 0 HA ILE A 30 2.118 -0.056 -8.029 1.00 0.00 H new ATOM 0 HB ILE A 30 1.386 -2.221 -7.285 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -0.198 -1.141 -5.536 1.00 0.00 H new ATOM 0 HG13 ILE A 30 0.462 -2.733 -5.218 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.150 -2.856 -5.688 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.768 -1.764 -6.950 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.430 -1.138 -5.319 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.561 -1.327 -3.218 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.201 -1.738 -3.774 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.531 -0.121 -4.098 1.00 0.00 H new ATOM 409 N GLY A 31 -0.476 -0.295 -8.311 1.00 0.00 N ATOM 410 CA GLY A 31 -1.870 -0.015 -8.599 1.00 0.00 C ATOM 411 C GLY A 31 -2.754 -1.235 -8.424 1.00 0.00 C ATOM 412 O GLY A 31 -2.841 -2.081 -9.314 1.00 0.00 O ATOM 0 H GLY A 31 -0.028 -0.948 -8.954 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -2.221 0.781 -7.943 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -1.960 0.352 -9.621 1.00 0.00 H new ATOM 416 N CYS A 32 -3.410 -1.327 -7.272 1.00 0.00 N ATOM 417 CA CYS A 32 -4.290 -2.453 -6.981 1.00 0.00 C ATOM 418 C CYS A 32 -5.026 -2.907 -8.239 1.00 0.00 C ATOM 419 O CYS A 32 -5.361 -2.096 -9.102 1.00 0.00 O ATOM 420 CB CYS A 32 -5.299 -2.071 -5.896 1.00 0.00 C ATOM 421 SG CYS A 32 -6.166 -3.492 -5.155 1.00 0.00 S ATOM 0 H CYS A 32 -3.349 -0.635 -6.525 1.00 0.00 H new ATOM 0 HA CYS A 32 -3.676 -3.279 -6.622 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.780 -1.524 -5.108 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.036 -1.391 -6.323 1.00 0.00 H new ATOM 0 HG CYS A 32 -7.086 -3.063 -4.343 1.00 0.00 H new ATOM 426 N ASP A 33 -5.274 -4.209 -8.334 1.00 0.00 N ATOM 427 CA ASP A 33 -5.971 -4.772 -9.484 1.00 0.00 C ATOM 428 C ASP A 33 -7.472 -4.521 -9.386 1.00 0.00 C ATOM 429 O ASP A 33 -8.138 -4.280 -10.392 1.00 0.00 O ATOM 430 CB ASP A 33 -5.697 -6.273 -9.589 1.00 0.00 C ATOM 431 CG ASP A 33 -4.354 -6.575 -10.223 1.00 0.00 C ATOM 432 OD1 ASP A 33 -3.370 -5.883 -9.886 1.00 0.00 O ATOM 433 OD2 ASP A 33 -4.286 -7.502 -11.057 1.00 0.00 O ATOM 0 H ASP A 33 -5.003 -4.894 -7.628 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.597 -4.279 -10.381 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.733 -6.716 -8.594 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.486 -6.743 -10.176 1.00 0.00 H new ATOM 438 N ASN A 34 -7.999 -4.581 -8.167 1.00 0.00 N ATOM 439 CA ASN A 34 -9.422 -4.363 -7.938 1.00 0.00 C ATOM 440 C ASN A 34 -9.837 -2.965 -8.387 1.00 0.00 C ATOM 441 O ASN A 34 -9.328 -1.954 -7.902 1.00 0.00 O ATOM 442 CB ASN A 34 -9.757 -4.555 -6.457 1.00 0.00 C ATOM 443 CG ASN A 34 -11.209 -4.931 -6.237 1.00 0.00 C ATOM 444 OD1 ASN A 34 -11.829 -5.578 -7.081 1.00 0.00 O ATOM 445 ND2 ASN A 34 -11.759 -4.526 -5.098 1.00 0.00 N ATOM 0 H ASN A 34 -7.461 -4.779 -7.323 1.00 0.00 H new ATOM 0 HA ASN A 34 -9.976 -5.094 -8.527 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -9.116 -5.332 -6.040 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -9.537 -3.635 -5.915 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -12.733 -4.749 -4.894 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -11.207 -3.992 -4.427 1.00 0.00 H new ATOM 452 N PRO A 35 -10.784 -2.904 -9.334 1.00 0.00 N ATOM 453 CA PRO A 35 -11.289 -1.636 -9.869 1.00 0.00 C ATOM 454 C PRO A 35 -12.123 -0.868 -8.849 1.00 0.00 C ATOM 455 O PRO A 35 -12.162 0.362 -8.865 1.00 0.00 O ATOM 456 CB PRO A 35 -12.159 -2.071 -11.051 1.00 0.00 C ATOM 457 CG PRO A 35 -12.578 -3.462 -10.722 1.00 0.00 C ATOM 458 CD PRO A 35 -11.435 -4.069 -9.957 1.00 0.00 C ATOM 0 HA PRO A 35 -10.480 -0.959 -10.143 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -13.022 -1.415 -11.170 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -11.601 -2.037 -11.987 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -13.491 -3.464 -10.126 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -12.787 -4.031 -11.628 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -11.785 -4.781 -9.210 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -10.752 -4.607 -10.615 1.00 0.00 H new ATOM 466 N ASP A 36 -12.787 -1.601 -7.962 1.00 0.00 N ATOM 467 CA ASP A 36 -13.619 -0.989 -6.933 1.00 0.00 C ATOM 468 C ASP A 36 -12.760 -0.272 -5.896 1.00 0.00 C ATOM 469 O ASP A 36 -13.107 0.815 -5.431 1.00 0.00 O ATOM 470 CB ASP A 36 -14.486 -2.048 -6.251 1.00 0.00 C ATOM 471 CG ASP A 36 -15.541 -2.617 -7.179 1.00 0.00 C ATOM 472 OD1 ASP A 36 -16.006 -1.879 -8.073 1.00 0.00 O ATOM 473 OD2 ASP A 36 -15.902 -3.801 -7.011 1.00 0.00 O ATOM 0 H ASP A 36 -12.765 -2.620 -7.935 1.00 0.00 H new ATOM 0 HA ASP A 36 -14.267 -0.255 -7.413 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -13.850 -2.856 -5.889 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -14.971 -1.610 -5.379 1.00 0.00 H new ATOM 478 N CYS A 37 -11.638 -0.887 -5.536 1.00 0.00 N ATOM 479 CA CYS A 37 -10.730 -0.309 -4.553 1.00 0.00 C ATOM 480 C CYS A 37 -10.738 1.215 -4.635 1.00 0.00 C ATOM 481 O CYS A 37 -10.431 1.793 -5.677 1.00 0.00 O ATOM 482 CB CYS A 37 -9.310 -0.835 -4.769 1.00 0.00 C ATOM 483 SG CYS A 37 -8.207 -0.608 -3.337 1.00 0.00 S ATOM 0 H CYS A 37 -11.336 -1.786 -5.911 1.00 0.00 H new ATOM 0 HA CYS A 37 -11.073 -0.604 -3.561 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -9.360 -1.897 -5.011 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -8.875 -0.332 -5.632 1.00 0.00 H new ATOM 0 HG CYS A 37 -8.157 -1.710 -2.649 1.00 0.00 H new ATOM 488 N SER A 38 -11.091 1.859 -3.527 1.00 0.00 N ATOM 489 CA SER A 38 -11.142 3.316 -3.474 1.00 0.00 C ATOM 490 C SER A 38 -9.762 3.917 -3.721 1.00 0.00 C ATOM 491 O SER A 38 -9.598 4.791 -4.573 1.00 0.00 O ATOM 492 CB SER A 38 -11.677 3.778 -2.117 1.00 0.00 C ATOM 493 OG SER A 38 -11.820 5.188 -2.079 1.00 0.00 O ATOM 0 H SER A 38 -11.346 1.396 -2.655 1.00 0.00 H new ATOM 0 HA SER A 38 -11.815 3.661 -4.259 1.00 0.00 H new ATOM 0 HB2 SER A 38 -12.640 3.306 -1.922 1.00 0.00 H new ATOM 0 HB3 SER A 38 -10.999 3.456 -1.326 1.00 0.00 H new ATOM 0 HG SER A 38 -12.165 5.458 -1.202 1.00 0.00 H new ATOM 499 N ILE A 39 -8.774 3.443 -2.971 1.00 0.00 N ATOM 500 CA ILE A 39 -7.408 3.933 -3.109 1.00 0.00 C ATOM 501 C ILE A 39 -6.764 3.412 -4.389 1.00 0.00 C ATOM 502 O ILE A 39 -6.518 4.172 -5.325 1.00 0.00 O ATOM 503 CB ILE A 39 -6.538 3.522 -1.906 1.00 0.00 C ATOM 504 CG1 ILE A 39 -7.115 4.098 -0.611 1.00 0.00 C ATOM 505 CG2 ILE A 39 -5.103 3.987 -2.107 1.00 0.00 C ATOM 506 CD1 ILE A 39 -6.635 3.386 0.634 1.00 0.00 C ATOM 0 H ILE A 39 -8.893 2.720 -2.261 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.466 5.021 -3.151 1.00 0.00 H new ATOM 0 HB ILE A 39 -6.539 2.435 -1.829 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -6.849 5.153 -0.542 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.203 4.046 -0.653 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.500 3.689 -1.249 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -4.697 3.533 -3.011 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -5.083 5.072 -2.206 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -7.084 3.848 1.513 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.925 2.336 0.587 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.550 3.460 0.700 1.00 0.00 H new ATOM 518 N GLU A 40 -6.495 2.110 -4.423 1.00 0.00 N ATOM 519 CA GLU A 40 -5.881 1.487 -5.590 1.00 0.00 C ATOM 520 C GLU A 40 -4.458 1.999 -5.793 1.00 0.00 C ATOM 521 O GLU A 40 -3.955 2.037 -6.916 1.00 0.00 O ATOM 522 CB GLU A 40 -6.717 1.762 -6.842 1.00 0.00 C ATOM 523 CG GLU A 40 -6.288 0.947 -8.050 1.00 0.00 C ATOM 524 CD GLU A 40 -5.358 1.713 -8.970 1.00 0.00 C ATOM 525 OE1 GLU A 40 -5.503 2.950 -9.066 1.00 0.00 O ATOM 526 OE2 GLU A 40 -4.485 1.075 -9.595 1.00 0.00 O ATOM 0 H GLU A 40 -6.693 1.467 -3.656 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.841 0.411 -5.418 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -7.764 1.550 -6.624 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.651 2.822 -7.087 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.791 0.038 -7.712 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -7.172 0.638 -8.608 1.00 0.00 H new ATOM 533 N TRP A 41 -3.815 2.392 -4.699 1.00 0.00 N ATOM 534 CA TRP A 41 -2.450 2.902 -4.757 1.00 0.00 C ATOM 535 C TRP A 41 -1.825 2.943 -3.367 1.00 0.00 C ATOM 536 O TRP A 41 -2.313 3.639 -2.477 1.00 0.00 O ATOM 537 CB TRP A 41 -2.431 4.299 -5.380 1.00 0.00 C ATOM 538 CG TRP A 41 -2.397 4.281 -6.878 1.00 0.00 C ATOM 539 CD1 TRP A 41 -3.463 4.392 -7.724 1.00 0.00 C ATOM 540 CD2 TRP A 41 -1.238 4.142 -7.707 1.00 0.00 C ATOM 541 NE1 TRP A 41 -3.037 4.331 -9.028 1.00 0.00 N ATOM 542 CE2 TRP A 41 -1.676 4.178 -9.045 1.00 0.00 C ATOM 543 CE3 TRP A 41 0.127 3.993 -7.449 1.00 0.00 C ATOM 544 CZ2 TRP A 41 -0.797 4.069 -10.119 1.00 0.00 C ATOM 545 CZ3 TRP A 41 0.999 3.884 -8.516 1.00 0.00 C ATOM 546 CH2 TRP A 41 0.535 3.924 -9.837 1.00 0.00 C ATOM 0 H TRP A 41 -4.217 2.367 -3.762 1.00 0.00 H new ATOM 0 HA TRP A 41 -1.863 2.227 -5.379 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -3.313 4.848 -5.050 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -1.561 4.842 -5.010 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -4.490 4.510 -7.413 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -3.637 4.390 -9.851 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.494 3.964 -6.434 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -1.153 4.098 -11.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 2.056 3.766 -8.328 1.00 0.00 H new ATOM 0 HH2 TRP A 41 1.242 3.839 -10.649 1.00 0.00 H new ATOM 557 N PHE A 42 -0.742 2.193 -3.187 1.00 0.00 N ATOM 558 CA PHE A 42 -0.051 2.144 -1.904 1.00 0.00 C ATOM 559 C PHE A 42 1.462 2.151 -2.101 1.00 0.00 C ATOM 560 O PHE A 42 1.953 2.120 -3.230 1.00 0.00 O ATOM 561 CB PHE A 42 -0.470 0.897 -1.123 1.00 0.00 C ATOM 562 CG PHE A 42 -1.956 0.769 -0.950 1.00 0.00 C ATOM 563 CD1 PHE A 42 -2.758 0.368 -2.007 1.00 0.00 C ATOM 564 CD2 PHE A 42 -2.553 1.049 0.269 1.00 0.00 C ATOM 565 CE1 PHE A 42 -4.126 0.249 -1.852 1.00 0.00 C ATOM 566 CE2 PHE A 42 -3.920 0.931 0.430 1.00 0.00 C ATOM 567 CZ PHE A 42 -4.708 0.532 -0.632 1.00 0.00 C ATOM 0 H PHE A 42 -0.325 1.611 -3.913 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.329 3.031 -1.335 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -0.095 0.013 -1.638 1.00 0.00 H new ATOM 0 HB3 PHE A 42 0.002 0.918 -0.141 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.308 0.146 -2.963 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -1.943 1.363 1.103 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -4.739 -0.065 -2.684 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -4.372 1.151 1.386 1.00 0.00 H new ATOM 0 HZ PHE A 42 -5.777 0.442 -0.509 1.00 0.00 H new ATOM 577 N HIS A 43 2.197 2.191 -0.994 1.00 0.00 N ATOM 578 CA HIS A 43 3.654 2.201 -1.043 1.00 0.00 C ATOM 579 C HIS A 43 4.219 0.819 -0.729 1.00 0.00 C ATOM 580 O HIS A 43 3.631 0.058 0.039 1.00 0.00 O ATOM 581 CB HIS A 43 4.212 3.229 -0.058 1.00 0.00 C ATOM 582 CG HIS A 43 3.633 4.599 -0.230 1.00 0.00 C ATOM 583 ND1 HIS A 43 2.759 5.166 0.674 1.00 0.00 N ATOM 584 CD2 HIS A 43 3.808 5.519 -1.208 1.00 0.00 C ATOM 585 CE1 HIS A 43 2.420 6.373 0.258 1.00 0.00 C ATOM 586 NE2 HIS A 43 3.044 6.612 -0.881 1.00 0.00 N ATOM 0 H HIS A 43 1.807 2.217 -0.052 1.00 0.00 H new ATOM 0 HA HIS A 43 3.956 2.476 -2.054 1.00 0.00 H new ATOM 0 HB2 HIS A 43 4.019 2.887 0.959 1.00 0.00 H new ATOM 0 HB3 HIS A 43 5.294 3.283 -0.177 1.00 0.00 H new ATOM 0 HD1 HIS A 43 2.426 4.722 1.530 1.00 0.00 H new ATOM 0 HD2 HIS A 43 4.432 5.413 -2.083 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.747 7.050 0.764 1.00 0.00 H new ATOM 594 N PHE A 44 5.361 0.501 -1.329 1.00 0.00 N ATOM 595 CA PHE A 44 6.004 -0.790 -1.114 1.00 0.00 C ATOM 596 C PHE A 44 6.321 -1.001 0.364 1.00 0.00 C ATOM 597 O PHE A 44 5.746 -1.873 1.014 1.00 0.00 O ATOM 598 CB PHE A 44 7.287 -0.889 -1.942 1.00 0.00 C ATOM 599 CG PHE A 44 7.048 -1.261 -3.377 1.00 0.00 C ATOM 600 CD1 PHE A 44 6.068 -0.621 -4.118 1.00 0.00 C ATOM 601 CD2 PHE A 44 7.803 -2.251 -3.985 1.00 0.00 C ATOM 602 CE1 PHE A 44 5.845 -0.963 -5.439 1.00 0.00 C ATOM 603 CE2 PHE A 44 7.585 -2.597 -5.305 1.00 0.00 C ATOM 604 CZ PHE A 44 6.605 -1.951 -6.033 1.00 0.00 C ATOM 0 H PHE A 44 5.860 1.120 -1.968 1.00 0.00 H new ATOM 0 HA PHE A 44 5.313 -1.570 -1.434 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.808 0.068 -1.905 1.00 0.00 H new ATOM 0 HB3 PHE A 44 7.946 -1.629 -1.488 1.00 0.00 H new ATOM 0 HD1 PHE A 44 5.472 0.154 -3.659 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.571 -2.758 -3.420 1.00 0.00 H new ATOM 0 HE1 PHE A 44 5.077 -0.458 -6.006 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.180 -3.371 -5.767 1.00 0.00 H new ATOM 0 HZ PHE A 44 6.433 -2.218 -7.065 1.00 0.00 H new ATOM 614 N ALA A 45 7.240 -0.195 0.886 1.00 0.00 N ATOM 615 CA ALA A 45 7.633 -0.292 2.287 1.00 0.00 C ATOM 616 C ALA A 45 6.413 -0.435 3.190 1.00 0.00 C ATOM 617 O ALA A 45 6.413 -1.232 4.129 1.00 0.00 O ATOM 618 CB ALA A 45 8.451 0.926 2.690 1.00 0.00 C ATOM 0 H ALA A 45 7.726 0.532 0.361 1.00 0.00 H new ATOM 0 HA ALA A 45 8.247 -1.185 2.407 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.738 0.841 3.738 1.00 0.00 H new ATOM 0 HB2 ALA A 45 9.347 0.983 2.072 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.855 1.828 2.549 1.00 0.00 H new ATOM 624 N CYS A 46 5.374 0.342 2.902 1.00 0.00 N ATOM 625 CA CYS A 46 4.148 0.303 3.689 1.00 0.00 C ATOM 626 C CYS A 46 3.459 -1.052 3.557 1.00 0.00 C ATOM 627 O CYS A 46 3.030 -1.642 4.548 1.00 0.00 O ATOM 628 CB CYS A 46 3.197 1.416 3.245 1.00 0.00 C ATOM 629 SG CYS A 46 3.554 3.040 3.989 1.00 0.00 S ATOM 0 H CYS A 46 5.357 1.007 2.129 1.00 0.00 H new ATOM 0 HA CYS A 46 4.413 0.456 4.735 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.243 1.507 2.160 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.176 1.129 3.497 1.00 0.00 H new ATOM 0 HG CYS A 46 2.558 3.846 3.771 1.00 0.00 H new ATOM 634 N VAL A 47 3.358 -1.540 2.324 1.00 0.00 N ATOM 635 CA VAL A 47 2.723 -2.826 2.061 1.00 0.00 C ATOM 636 C VAL A 47 3.749 -3.954 2.051 1.00 0.00 C ATOM 637 O VAL A 47 3.620 -4.918 1.297 1.00 0.00 O ATOM 638 CB VAL A 47 1.972 -2.817 0.716 1.00 0.00 C ATOM 639 CG1 VAL A 47 0.936 -1.704 0.690 1.00 0.00 C ATOM 640 CG2 VAL A 47 2.952 -2.672 -0.439 1.00 0.00 C ATOM 0 H VAL A 47 3.708 -1.064 1.492 1.00 0.00 H new ATOM 0 HA VAL A 47 2.008 -2.996 2.866 1.00 0.00 H new ATOM 0 HB VAL A 47 1.451 -3.768 0.604 1.00 0.00 H new ATOM 0 HG11 VAL A 47 0.416 -1.713 -0.268 1.00 0.00 H new ATOM 0 HG12 VAL A 47 0.217 -1.857 1.495 1.00 0.00 H new ATOM 0 HG13 VAL A 47 1.432 -0.742 0.824 1.00 0.00 H new ATOM 0 HG21 VAL A 47 2.405 -2.667 -1.382 1.00 0.00 H new ATOM 0 HG22 VAL A 47 3.502 -1.737 -0.334 1.00 0.00 H new ATOM 0 HG23 VAL A 47 3.652 -3.508 -0.430 1.00 0.00 H new ATOM 650 N GLY A 48 4.769 -3.826 2.893 1.00 0.00 N ATOM 651 CA GLY A 48 5.803 -4.842 2.966 1.00 0.00 C ATOM 652 C GLY A 48 6.094 -5.471 1.617 1.00 0.00 C ATOM 653 O GLY A 48 5.847 -6.660 1.412 1.00 0.00 O ATOM 0 H GLY A 48 4.898 -3.037 3.526 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.717 -4.398 3.361 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.496 -5.618 3.667 1.00 0.00 H new ATOM 657 N LEU A 49 6.618 -4.672 0.694 1.00 0.00 N ATOM 658 CA LEU A 49 6.941 -5.156 -0.643 1.00 0.00 C ATOM 659 C LEU A 49 8.415 -4.931 -0.963 1.00 0.00 C ATOM 660 O LEU A 49 8.791 -3.897 -1.516 1.00 0.00 O ATOM 661 CB LEU A 49 6.068 -4.455 -1.686 1.00 0.00 C ATOM 662 CG LEU A 49 4.753 -5.151 -2.037 1.00 0.00 C ATOM 663 CD1 LEU A 49 3.999 -4.363 -3.097 1.00 0.00 C ATOM 664 CD2 LEU A 49 5.012 -6.573 -2.512 1.00 0.00 C ATOM 0 H LEU A 49 6.828 -3.686 0.847 1.00 0.00 H new ATOM 0 HA LEU A 49 6.742 -6.227 -0.672 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.840 -3.452 -1.325 1.00 0.00 H new ATOM 0 HB3 LEU A 49 6.650 -4.340 -2.600 1.00 0.00 H new ATOM 0 HG LEU A 49 4.137 -5.196 -1.139 1.00 0.00 H new ATOM 0 HD11 LEU A 49 3.066 -4.873 -3.334 1.00 0.00 H new ATOM 0 HD12 LEU A 49 3.781 -3.364 -2.721 1.00 0.00 H new ATOM 0 HD13 LEU A 49 4.610 -4.287 -3.997 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.065 -7.053 -2.757 1.00 0.00 H new ATOM 0 HD22 LEU A 49 5.648 -6.551 -3.397 1.00 0.00 H new ATOM 0 HD23 LEU A 49 5.510 -7.135 -1.722 1.00 0.00 H new ATOM 676 N THR A 50 9.248 -5.907 -0.613 1.00 0.00 N ATOM 677 CA THR A 50 10.680 -5.815 -0.863 1.00 0.00 C ATOM 678 C THR A 50 10.963 -5.456 -2.317 1.00 0.00 C ATOM 679 O THR A 50 11.861 -4.667 -2.610 1.00 0.00 O ATOM 680 CB THR A 50 11.395 -7.137 -0.524 1.00 0.00 C ATOM 681 OG1 THR A 50 10.743 -8.229 -1.182 1.00 0.00 O ATOM 682 CG2 THR A 50 11.406 -7.377 0.978 1.00 0.00 C ATOM 0 H THR A 50 8.954 -6.770 -0.155 1.00 0.00 H new ATOM 0 HA THR A 50 11.064 -5.026 -0.216 1.00 0.00 H new ATOM 0 HB THR A 50 12.426 -7.067 -0.872 1.00 0.00 H new ATOM 0 HG1 THR A 50 11.204 -9.065 -0.963 1.00 0.00 H new ATOM 0 HG21 THR A 50 11.916 -8.316 1.193 1.00 0.00 H new ATOM 0 HG22 THR A 50 11.929 -6.559 1.473 1.00 0.00 H new ATOM 0 HG23 THR A 50 10.381 -7.428 1.346 1.00 0.00 H new ATOM 690 N THR A 51 10.189 -6.041 -3.227 1.00 0.00 N ATOM 691 CA THR A 51 10.357 -5.783 -4.652 1.00 0.00 C ATOM 692 C THR A 51 9.014 -5.791 -5.374 1.00 0.00 C ATOM 693 O THR A 51 7.997 -6.196 -4.810 1.00 0.00 O ATOM 694 CB THR A 51 11.285 -6.823 -5.306 1.00 0.00 C ATOM 695 OG1 THR A 51 11.608 -6.421 -6.642 1.00 0.00 O ATOM 696 CG2 THR A 51 10.629 -8.196 -5.328 1.00 0.00 C ATOM 0 H THR A 51 9.440 -6.696 -3.002 1.00 0.00 H new ATOM 0 HA THR A 51 10.810 -4.796 -4.743 1.00 0.00 H new ATOM 0 HB THR A 51 12.199 -6.884 -4.715 1.00 0.00 H new ATOM 0 HG1 THR A 51 12.200 -7.087 -7.050 1.00 0.00 H new ATOM 0 HG21 THR A 51 11.303 -8.914 -5.795 1.00 0.00 H new ATOM 0 HG22 THR A 51 10.412 -8.512 -4.308 1.00 0.00 H new ATOM 0 HG23 THR A 51 9.701 -8.147 -5.898 1.00 0.00 H new ATOM 704 N LYS A 52 9.017 -5.343 -6.624 1.00 0.00 N ATOM 705 CA LYS A 52 7.800 -5.301 -7.426 1.00 0.00 C ATOM 706 C LYS A 52 7.297 -6.709 -7.726 1.00 0.00 C ATOM 707 O LYS A 52 7.963 -7.504 -8.389 1.00 0.00 O ATOM 708 CB LYS A 52 8.052 -4.548 -8.734 1.00 0.00 C ATOM 709 CG LYS A 52 6.781 -4.207 -9.494 1.00 0.00 C ATOM 710 CD LYS A 52 7.090 -3.601 -10.852 1.00 0.00 C ATOM 711 CE LYS A 52 5.834 -3.059 -11.519 1.00 0.00 C ATOM 712 NZ LYS A 52 4.898 -4.150 -11.907 1.00 0.00 N ATOM 0 H LYS A 52 9.850 -5.003 -7.105 1.00 0.00 H new ATOM 0 HA LYS A 52 7.036 -4.776 -6.853 1.00 0.00 H new ATOM 0 HB2 LYS A 52 8.593 -3.627 -8.515 1.00 0.00 H new ATOM 0 HB3 LYS A 52 8.696 -5.152 -9.373 1.00 0.00 H new ATOM 0 HG2 LYS A 52 6.181 -5.108 -9.624 1.00 0.00 H new ATOM 0 HG3 LYS A 52 6.183 -3.507 -8.910 1.00 0.00 H new ATOM 0 HD2 LYS A 52 7.817 -2.798 -10.736 1.00 0.00 H new ATOM 0 HD3 LYS A 52 7.547 -4.355 -11.493 1.00 0.00 H new ATOM 0 HE2 LYS A 52 5.329 -2.372 -10.840 1.00 0.00 H new ATOM 0 HE3 LYS A 52 6.111 -2.486 -12.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 4.055 -3.740 -12.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 5.371 -4.792 -12.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 4.613 -4.681 -11.059 1.00 0.00 H new ATOM 726 N PRO A 53 6.092 -7.027 -7.228 1.00 0.00 N ATOM 727 CA PRO A 53 5.473 -8.340 -7.432 1.00 0.00 C ATOM 728 C PRO A 53 5.041 -8.559 -8.878 1.00 0.00 C ATOM 729 O PRO A 53 4.033 -8.011 -9.324 1.00 0.00 O ATOM 730 CB PRO A 53 4.252 -8.303 -6.509 1.00 0.00 C ATOM 731 CG PRO A 53 3.928 -6.856 -6.367 1.00 0.00 C ATOM 732 CD PRO A 53 5.243 -6.129 -6.428 1.00 0.00 C ATOM 0 HA PRO A 53 6.164 -9.155 -7.216 1.00 0.00 H new ATOM 0 HB2 PRO A 53 3.416 -8.856 -6.937 1.00 0.00 H new ATOM 0 HB3 PRO A 53 4.473 -8.756 -5.542 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.262 -6.525 -7.164 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.418 -6.661 -5.424 1.00 0.00 H new ATOM 0 HD2 PRO A 53 5.140 -5.150 -6.897 1.00 0.00 H new ATOM 0 HD3 PRO A 53 5.658 -5.964 -5.434 1.00 0.00 H new ATOM 740 N ARG A 54 5.810 -9.363 -9.605 1.00 0.00 N ATOM 741 CA ARG A 54 5.507 -9.653 -11.001 1.00 0.00 C ATOM 742 C ARG A 54 4.184 -10.402 -11.125 1.00 0.00 C ATOM 743 O ARG A 54 4.113 -11.604 -10.871 1.00 0.00 O ATOM 744 CB ARG A 54 6.633 -10.477 -11.628 1.00 0.00 C ATOM 745 CG ARG A 54 6.674 -10.396 -13.146 1.00 0.00 C ATOM 746 CD ARG A 54 7.384 -11.598 -13.749 1.00 0.00 C ATOM 747 NE ARG A 54 8.033 -11.271 -15.016 1.00 0.00 N ATOM 748 CZ ARG A 54 9.080 -10.460 -15.118 1.00 0.00 C ATOM 749 NH1 ARG A 54 9.593 -9.895 -14.033 1.00 0.00 N ATOM 750 NH2 ARG A 54 9.615 -10.211 -16.306 1.00 0.00 N ATOM 0 H ARG A 54 6.647 -9.825 -9.250 1.00 0.00 H new ATOM 0 HA ARG A 54 5.420 -8.706 -11.533 1.00 0.00 H new ATOM 0 HB2 ARG A 54 7.588 -10.135 -11.228 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.518 -11.519 -11.331 1.00 0.00 H new ATOM 0 HG2 ARG A 54 5.658 -10.339 -13.536 1.00 0.00 H new ATOM 0 HG3 ARG A 54 7.184 -9.481 -13.449 1.00 0.00 H new ATOM 0 HD2 ARG A 54 8.129 -11.970 -13.045 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.665 -12.402 -13.907 1.00 0.00 H new ATOM 0 HE ARG A 54 7.662 -11.688 -15.869 1.00 0.00 H new ATOM 0 HH11 ARG A 54 9.183 -10.083 -13.118 1.00 0.00 H new ATOM 0 HH12 ARG A 54 10.397 -9.273 -14.114 1.00 0.00 H new ATOM 0 HH21 ARG A 54 9.222 -10.643 -17.143 1.00 0.00 H new ATOM 0 HH22 ARG A 54 10.419 -9.588 -16.383 1.00 0.00 H new ATOM 764 N GLY A 55 3.137 -9.683 -11.518 1.00 0.00 N ATOM 765 CA GLY A 55 1.830 -10.295 -11.669 1.00 0.00 C ATOM 766 C GLY A 55 0.764 -9.596 -10.849 1.00 0.00 C ATOM 767 O GLY A 55 1.072 -8.765 -9.995 1.00 0.00 O ATOM 0 H GLY A 55 3.171 -8.687 -11.735 1.00 0.00 H new ATOM 0 HA2 GLY A 55 1.544 -10.279 -12.721 1.00 0.00 H new ATOM 0 HA3 GLY A 55 1.886 -11.342 -11.370 1.00 0.00 H new ATOM 771 N LYS A 56 -0.495 -9.932 -11.109 1.00 0.00 N ATOM 772 CA LYS A 56 -1.612 -9.331 -10.390 1.00 0.00 C ATOM 773 C LYS A 56 -1.251 -9.090 -8.928 1.00 0.00 C ATOM 774 O LYS A 56 -0.595 -9.918 -8.297 1.00 0.00 O ATOM 775 CB LYS A 56 -2.847 -10.230 -10.480 1.00 0.00 C ATOM 776 CG LYS A 56 -3.349 -10.434 -11.899 1.00 0.00 C ATOM 777 CD LYS A 56 -4.810 -10.848 -11.920 1.00 0.00 C ATOM 778 CE LYS A 56 -5.137 -11.679 -13.151 1.00 0.00 C ATOM 779 NZ LYS A 56 -5.254 -10.837 -14.374 1.00 0.00 N ATOM 0 H LYS A 56 -0.767 -10.618 -11.813 1.00 0.00 H new ATOM 0 HA LYS A 56 -1.835 -8.370 -10.854 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -2.612 -11.201 -10.044 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.647 -9.796 -9.880 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -3.223 -9.512 -12.466 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.747 -11.197 -12.393 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -5.040 -11.421 -11.022 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -5.441 -9.960 -11.901 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -4.360 -12.429 -13.300 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -6.072 -12.216 -12.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -5.477 -11.441 -15.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -6.012 -10.137 -14.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -4.354 -10.344 -14.544 1.00 0.00 H new ATOM 793 N TRP A 57 -1.685 -7.953 -8.396 1.00 0.00 N ATOM 794 CA TRP A 57 -1.409 -7.605 -7.007 1.00 0.00 C ATOM 795 C TRP A 57 -2.630 -6.970 -6.351 1.00 0.00 C ATOM 796 O TRP A 57 -3.177 -5.989 -6.855 1.00 0.00 O ATOM 797 CB TRP A 57 -0.217 -6.650 -6.926 1.00 0.00 C ATOM 798 CG TRP A 57 0.138 -6.259 -5.524 1.00 0.00 C ATOM 799 CD1 TRP A 57 1.040 -6.875 -4.704 1.00 0.00 C ATOM 800 CD2 TRP A 57 -0.405 -5.165 -4.776 1.00 0.00 C ATOM 801 NE1 TRP A 57 1.091 -6.230 -3.492 1.00 0.00 N ATOM 802 CE2 TRP A 57 0.214 -5.177 -3.511 1.00 0.00 C ATOM 803 CE3 TRP A 57 -1.352 -4.176 -5.053 1.00 0.00 C ATOM 804 CZ2 TRP A 57 -0.085 -4.239 -2.527 1.00 0.00 C ATOM 805 CZ3 TRP A 57 -1.649 -3.245 -4.075 1.00 0.00 C ATOM 806 CH2 TRP A 57 -1.017 -3.281 -2.825 1.00 0.00 C ATOM 0 H TRP A 57 -2.229 -7.257 -8.905 1.00 0.00 H new ATOM 0 HA TRP A 57 -1.168 -8.523 -6.470 1.00 0.00 H new ATOM 0 HB2 TRP A 57 0.648 -7.120 -7.394 1.00 0.00 H new ATOM 0 HB3 TRP A 57 -0.441 -5.751 -7.500 1.00 0.00 H new ATOM 0 HD1 TRP A 57 1.627 -7.742 -4.969 1.00 0.00 H new ATOM 0 HE1 TRP A 57 1.685 -6.492 -2.706 1.00 0.00 H new ATOM 0 HE3 TRP A 57 -1.843 -4.139 -6.014 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 0.401 -4.266 -1.563 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 -2.381 -2.477 -4.278 1.00 0.00 H new ATOM 0 HH2 TRP A 57 -1.270 -2.539 -2.082 1.00 0.00 H new ATOM 817 N PHE A 58 -3.052 -7.534 -5.225 1.00 0.00 N ATOM 818 CA PHE A 58 -4.210 -7.023 -4.500 1.00 0.00 C ATOM 819 C PHE A 58 -3.806 -6.512 -3.121 1.00 0.00 C ATOM 820 O PHE A 58 -3.290 -7.264 -2.294 1.00 0.00 O ATOM 821 CB PHE A 58 -5.274 -8.113 -4.362 1.00 0.00 C ATOM 822 CG PHE A 58 -5.844 -8.565 -5.676 1.00 0.00 C ATOM 823 CD1 PHE A 58 -5.093 -9.345 -6.540 1.00 0.00 C ATOM 824 CD2 PHE A 58 -7.131 -8.210 -6.046 1.00 0.00 C ATOM 825 CE1 PHE A 58 -5.615 -9.763 -7.750 1.00 0.00 C ATOM 826 CE2 PHE A 58 -7.658 -8.625 -7.255 1.00 0.00 C ATOM 827 CZ PHE A 58 -6.899 -9.402 -8.108 1.00 0.00 C ATOM 0 H PHE A 58 -2.609 -8.346 -4.794 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.625 -6.191 -5.069 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -4.839 -8.971 -3.849 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -6.083 -7.742 -3.733 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -4.088 -9.630 -6.265 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -7.729 -7.603 -5.383 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -5.019 -10.371 -8.415 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -8.663 -8.342 -7.532 1.00 0.00 H new ATOM 0 HZ PHE A 58 -7.309 -9.727 -9.053 1.00 0.00 H new ATOM 837 N CYS A 59 -4.045 -5.227 -2.879 1.00 0.00 N ATOM 838 CA CYS A 59 -3.706 -4.613 -1.601 1.00 0.00 C ATOM 839 C CYS A 59 -4.161 -5.491 -0.438 1.00 0.00 C ATOM 840 O CYS A 59 -5.087 -6.293 -0.558 1.00 0.00 O ATOM 841 CB CYS A 59 -4.348 -3.229 -1.490 1.00 0.00 C ATOM 842 SG CYS A 59 -6.146 -3.263 -1.199 1.00 0.00 S ATOM 0 H CYS A 59 -4.472 -4.591 -3.552 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.622 -4.509 -1.553 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.870 -2.683 -0.677 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -4.150 -2.674 -2.407 1.00 0.00 H new ATOM 0 HG CYS A 59 -6.743 -3.777 -2.233 1.00 0.00 H new ATOM 847 N PRO A 60 -3.495 -5.336 0.716 1.00 0.00 N ATOM 848 CA PRO A 60 -3.813 -6.105 1.923 1.00 0.00 C ATOM 849 C PRO A 60 -5.153 -5.703 2.529 1.00 0.00 C ATOM 850 O PRO A 60 -5.475 -6.085 3.655 1.00 0.00 O ATOM 851 CB PRO A 60 -2.668 -5.757 2.877 1.00 0.00 C ATOM 852 CG PRO A 60 -2.189 -4.421 2.423 1.00 0.00 C ATOM 853 CD PRO A 60 -2.380 -4.399 0.931 1.00 0.00 C ATOM 0 HA PRO A 60 -3.903 -7.171 1.716 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -3.011 -5.724 3.911 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.872 -6.500 2.828 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.754 -3.621 2.901 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -1.141 -4.272 2.685 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -2.621 -3.399 0.571 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -1.480 -4.718 0.406 1.00 0.00 H new ATOM 861 N ARG A 61 -5.931 -4.932 1.776 1.00 0.00 N ATOM 862 CA ARG A 61 -7.236 -4.478 2.241 1.00 0.00 C ATOM 863 C ARG A 61 -8.356 -5.119 1.426 1.00 0.00 C ATOM 864 O ARG A 61 -9.467 -5.312 1.922 1.00 0.00 O ATOM 865 CB ARG A 61 -7.333 -2.954 2.149 1.00 0.00 C ATOM 866 CG ARG A 61 -6.320 -2.227 3.018 1.00 0.00 C ATOM 867 CD ARG A 61 -6.562 -0.725 3.018 1.00 0.00 C ATOM 868 NE ARG A 61 -7.933 -0.392 3.398 1.00 0.00 N ATOM 869 CZ ARG A 61 -8.942 -0.340 2.536 1.00 0.00 C ATOM 870 NH1 ARG A 61 -8.736 -0.598 1.252 1.00 0.00 N ATOM 871 NH2 ARG A 61 -10.161 -0.030 2.958 1.00 0.00 N ATOM 0 H ARG A 61 -5.680 -4.609 0.842 1.00 0.00 H new ATOM 0 HA ARG A 61 -7.348 -4.780 3.282 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -7.193 -2.651 1.111 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -8.337 -2.644 2.439 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -6.376 -2.606 4.039 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -5.313 -2.434 2.656 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -5.868 -0.246 3.708 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -6.353 -0.324 2.026 1.00 0.00 H new ATOM 0 HE ARG A 61 -8.126 -0.188 4.379 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -7.800 -0.837 0.924 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -9.513 -0.557 0.593 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -10.324 0.169 3.945 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -10.935 0.010 2.295 1.00 0.00 H new ATOM 885 N CYS A 62 -8.057 -5.447 0.174 1.00 0.00 N ATOM 886 CA CYS A 62 -9.037 -6.065 -0.711 1.00 0.00 C ATOM 887 C CYS A 62 -8.972 -7.587 -0.615 1.00 0.00 C ATOM 888 O CYS A 62 -9.996 -8.254 -0.467 1.00 0.00 O ATOM 889 CB CYS A 62 -8.801 -5.623 -2.156 1.00 0.00 C ATOM 890 SG CYS A 62 -9.087 -3.848 -2.447 1.00 0.00 S ATOM 0 H CYS A 62 -7.142 -5.295 -0.251 1.00 0.00 H new ATOM 0 HA CYS A 62 -10.029 -5.741 -0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -7.776 -5.866 -2.436 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -9.455 -6.198 -2.812 1.00 0.00 H new ATOM 0 HG CYS A 62 -8.231 -3.152 -1.759 1.00 0.00 H new ATOM 895 N SER A 63 -7.761 -8.129 -0.702 1.00 0.00 N ATOM 896 CA SER A 63 -7.562 -9.572 -0.630 1.00 0.00 C ATOM 897 C SER A 63 -8.145 -10.136 0.663 1.00 0.00 C ATOM 898 O SER A 63 -9.042 -10.978 0.635 1.00 0.00 O ATOM 899 CB SER A 63 -6.073 -9.908 -0.720 1.00 0.00 C ATOM 900 OG SER A 63 -5.875 -11.295 -0.932 1.00 0.00 O ATOM 0 H SER A 63 -6.903 -7.591 -0.822 1.00 0.00 H new ATOM 0 HA SER A 63 -8.081 -10.028 -1.473 1.00 0.00 H new ATOM 0 HB2 SER A 63 -5.618 -9.344 -1.534 1.00 0.00 H new ATOM 0 HB3 SER A 63 -5.572 -9.602 0.198 1.00 0.00 H new ATOM 0 HG SER A 63 -4.915 -11.484 -0.988 1.00 0.00 H new