USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 369 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 35 CYS SG : rot 146:sc= 0.971 USER MOD Set 1.2: A 37 HIS : no HD1:sc= 0.00454 K(o=-9.1,f=-12) USER MOD Set 1.3: A 54 CYS SG : rot 179:sc= -2.49! USER MOD Set 1.4: A 57 CYS SG : rot -28:sc= -7.63! USER MOD Set 2.1: A 17 CYS SG : rot 147:sc= 0.638 USER MOD Set 2.2: A 20 CYS SG : rot 94:sc= -3.72! USER MOD Set 2.3: A 40 HIS : no HD1:sc= 0.13 K(o=-8.2,f=-10) USER MOD Set 2.4: A 43 CYS SG : rot -118:sc= -5.22! USER MOD Single : A 16 LYS NZ :NH3+ 156:sc= 1.2 (180deg=1.09) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 38:sc= 0.932 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot 101:sc= 0.111 USER MOD Single : A 51 ASN : amide:sc= -1.92 K(o=-1.9,f=-4!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ -137:sc= 0.899 (180deg=-1.49!) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.356 -7.952 3.975 1.00 0.49 N ATOM 186 CA GLU A 14 -1.071 -7.863 2.565 1.00 0.56 C ATOM 187 C GLU A 14 -2.253 -8.509 1.853 1.00 0.91 C ATOM 188 O GLU A 14 -2.450 -9.716 1.974 1.00 1.38 O ATOM 189 CB GLU A 14 0.223 -8.670 2.322 1.00 1.05 C ATOM 190 CG GLU A 14 0.628 -8.841 0.851 1.00 2.39 C ATOM 191 CD GLU A 14 1.597 -10.022 0.646 1.00 2.67 C ATOM 192 OE1 GLU A 14 2.536 -10.210 1.464 1.00 2.75 O ATOM 193 OE2 GLU A 14 1.386 -10.741 -0.353 1.00 3.81 O ATOM 0 HA GLU A 14 -0.934 -6.843 2.207 1.00 0.56 H new ATOM 0 HB2 GLU A 14 1.041 -8.181 2.851 1.00 1.05 H new ATOM 0 HB3 GLU A 14 0.103 -9.659 2.765 1.00 1.05 H new ATOM 0 HG2 GLU A 14 -0.265 -8.997 0.246 1.00 2.39 H new ATOM 0 HG3 GLU A 14 1.097 -7.923 0.496 1.00 2.39 H new ATOM 200 N GLU A 15 -3.030 -7.747 1.084 1.00 1.04 N ATOM 201 CA GLU A 15 -3.996 -8.349 0.192 1.00 1.34 C ATOM 202 C GLU A 15 -3.991 -7.607 -1.137 1.00 1.38 C ATOM 203 O GLU A 15 -4.908 -6.855 -1.452 1.00 2.54 O ATOM 204 CB GLU A 15 -5.396 -8.489 0.825 1.00 1.64 C ATOM 205 CG GLU A 15 -5.688 -9.945 1.221 1.00 1.84 C ATOM 206 CD GLU A 15 -7.161 -10.293 1.006 1.00 2.35 C ATOM 207 OE1 GLU A 15 -7.961 -10.103 1.944 1.00 3.24 O ATOM 208 OE2 GLU A 15 -7.470 -10.736 -0.127 1.00 2.67 O ATOM 0 H GLU A 15 -3.004 -6.727 1.066 1.00 1.04 H new ATOM 0 HA GLU A 15 -3.697 -9.379 -0.003 1.00 1.34 H new ATOM 0 HB2 GLU A 15 -5.465 -7.850 1.705 1.00 1.64 H new ATOM 0 HB3 GLU A 15 -6.152 -8.143 0.120 1.00 1.64 H new ATOM 0 HG2 GLU A 15 -5.063 -10.617 0.632 1.00 1.84 H new ATOM 0 HG3 GLU A 15 -5.424 -10.100 2.267 1.00 1.84 H new ATOM 215 N LYS A 16 -2.976 -7.929 -1.952 1.00 0.91 N ATOM 216 CA LYS A 16 -2.854 -7.544 -3.357 1.00 0.73 C ATOM 217 C LYS A 16 -2.598 -6.035 -3.443 1.00 0.67 C ATOM 218 O LYS A 16 -2.867 -5.293 -2.502 1.00 1.12 O ATOM 219 CB LYS A 16 -4.091 -7.989 -4.173 1.00 0.82 C ATOM 220 CG LYS A 16 -4.387 -9.507 -4.177 1.00 1.91 C ATOM 221 CD LYS A 16 -4.749 -10.095 -2.808 1.00 3.35 C ATOM 222 CE LYS A 16 -5.446 -11.457 -2.877 1.00 4.74 C ATOM 223 NZ LYS A 16 -6.918 -11.325 -2.813 1.00 5.08 N ATOM 0 H LYS A 16 -2.186 -8.489 -1.632 1.00 0.91 H new ATOM 0 HA LYS A 16 -2.004 -8.059 -3.805 1.00 0.73 H new ATOM 0 HB2 LYS A 16 -4.966 -7.469 -3.783 1.00 0.82 H new ATOM 0 HB3 LYS A 16 -3.959 -7.661 -5.204 1.00 0.82 H new ATOM 0 HG2 LYS A 16 -5.207 -9.701 -4.868 1.00 1.91 H new ATOM 0 HG3 LYS A 16 -3.513 -10.032 -4.563 1.00 1.91 H new ATOM 0 HD2 LYS A 16 -3.840 -10.194 -2.215 1.00 3.35 H new ATOM 0 HD3 LYS A 16 -5.397 -9.393 -2.283 1.00 3.35 H new ATOM 0 HE2 LYS A 16 -5.166 -11.962 -3.802 1.00 4.74 H new ATOM 0 HE3 LYS A 16 -5.101 -12.084 -2.055 1.00 4.74 H new ATOM 0 HZ1 LYS A 16 -7.361 -12.156 -3.254 1.00 5.08 H new ATOM 0 HZ2 LYS A 16 -7.218 -11.260 -1.819 1.00 5.08 H new ATOM 0 HZ3 LYS A 16 -7.212 -10.466 -3.320 1.00 5.08 H new ATOM 237 N CYS A 17 -2.015 -5.550 -4.542 1.00 0.40 N ATOM 238 CA CYS A 17 -1.876 -4.131 -4.699 1.00 0.38 C ATOM 239 C CYS A 17 -3.191 -3.596 -5.247 1.00 0.34 C ATOM 240 O CYS A 17 -3.828 -4.188 -6.114 1.00 0.43 O ATOM 241 CB CYS A 17 -0.704 -3.790 -5.613 1.00 0.42 C ATOM 242 SG CYS A 17 -0.023 -2.155 -5.194 1.00 0.32 S ATOM 0 H CYS A 17 -1.646 -6.114 -5.308 1.00 0.40 H new ATOM 0 HA CYS A 17 -1.659 -3.663 -3.739 1.00 0.38 H new ATOM 0 HB2 CYS A 17 0.072 -4.549 -5.517 1.00 0.42 H new ATOM 0 HB3 CYS A 17 -1.032 -3.798 -6.653 1.00 0.42 H new ATOM 0 HG CYS A 17 1.259 -2.151 -5.408 1.00 0.32 H new ATOM 247 N THR A 18 -3.575 -2.427 -4.763 1.00 0.36 N ATOM 248 CA THR A 18 -4.784 -1.769 -5.227 1.00 0.41 C ATOM 249 C THR A 18 -4.443 -0.434 -5.857 1.00 0.36 C ATOM 250 O THR A 18 -5.205 0.052 -6.682 1.00 0.40 O ATOM 251 CB THR A 18 -5.835 -1.730 -4.126 1.00 0.55 C ATOM 252 OG1 THR A 18 -7.127 -1.792 -4.687 1.00 1.69 O ATOM 253 CG2 THR A 18 -5.733 -0.474 -3.282 1.00 1.18 C ATOM 0 H THR A 18 -3.064 -1.912 -4.046 1.00 0.36 H new ATOM 0 HA THR A 18 -5.251 -2.347 -6.025 1.00 0.41 H new ATOM 0 HB THR A 18 -5.654 -2.592 -3.484 1.00 0.55 H new ATOM 0 HG1 THR A 18 -7.796 -1.768 -3.971 1.00 1.69 H new ATOM 0 HG21 THR A 18 -6.502 -0.491 -2.510 1.00 1.18 H new ATOM 0 HG22 THR A 18 -4.750 -0.429 -2.813 1.00 1.18 H new ATOM 0 HG23 THR A 18 -5.873 0.402 -3.915 1.00 1.18 H new ATOM 261 N ILE A 19 -3.280 0.133 -5.528 1.00 0.33 N ATOM 262 CA ILE A 19 -2.774 1.297 -6.213 1.00 0.36 C ATOM 263 C ILE A 19 -2.370 0.893 -7.627 1.00 0.38 C ATOM 264 O ILE A 19 -2.624 1.631 -8.572 1.00 0.45 O ATOM 265 CB ILE A 19 -1.616 1.871 -5.384 1.00 0.36 C ATOM 266 CG1 ILE A 19 -2.145 2.449 -4.057 1.00 0.37 C ATOM 267 CG2 ILE A 19 -0.873 2.959 -6.154 1.00 0.42 C ATOM 268 CD1 ILE A 19 -1.987 1.485 -2.881 1.00 0.36 C ATOM 0 H ILE A 19 -2.675 -0.209 -4.782 1.00 0.33 H new ATOM 0 HA ILE A 19 -3.525 2.081 -6.311 1.00 0.36 H new ATOM 0 HB ILE A 19 -0.921 1.058 -5.175 1.00 0.36 H new ATOM 0 HG12 ILE A 19 -1.616 3.375 -3.834 1.00 0.37 H new ATOM 0 HG13 ILE A 19 -3.199 2.703 -4.172 1.00 0.37 H new ATOM 0 HG21 ILE A 19 -0.059 3.347 -5.542 1.00 0.42 H new ATOM 0 HG22 ILE A 19 -0.467 2.540 -7.075 1.00 0.42 H new ATOM 0 HG23 ILE A 19 -1.562 3.768 -6.396 1.00 0.42 H new ATOM 0 HD11 ILE A 19 -2.378 1.949 -1.975 1.00 0.36 H new ATOM 0 HD12 ILE A 19 -2.539 0.568 -3.086 1.00 0.36 H new ATOM 0 HD13 ILE A 19 -0.932 1.250 -2.742 1.00 0.36 H new ATOM 280 N CYS A 20 -1.784 -0.300 -7.785 1.00 0.35 N ATOM 281 CA CYS A 20 -1.439 -0.789 -9.115 1.00 0.40 C ATOM 282 C CYS A 20 -2.626 -1.508 -9.773 1.00 0.39 C ATOM 283 O CYS A 20 -2.441 -2.138 -10.811 1.00 0.43 O ATOM 284 CB CYS A 20 -0.250 -1.750 -9.034 1.00 0.51 C ATOM 285 SG CYS A 20 1.208 -0.936 -8.324 1.00 1.07 S ATOM 0 H CYS A 20 -1.544 -0.931 -7.020 1.00 0.35 H new ATOM 0 HA CYS A 20 -1.175 0.075 -9.724 1.00 0.40 H new ATOM 0 HB2 CYS A 20 -0.519 -2.614 -8.426 1.00 0.51 H new ATOM 0 HB3 CYS A 20 -0.012 -2.123 -10.030 1.00 0.51 H new ATOM 0 HG CYS A 20 1.241 -1.146 -7.042 1.00 1.07 H new ATOM 290 N LEU A 21 -3.820 -1.465 -9.163 1.00 0.39 N ATOM 291 CA LEU A 21 -4.994 -2.253 -9.549 1.00 0.43 C ATOM 292 C LEU A 21 -4.627 -3.667 -10.025 1.00 0.51 C ATOM 293 O LEU A 21 -5.087 -4.121 -11.070 1.00 0.85 O ATOM 294 CB LEU A 21 -5.864 -1.512 -10.566 1.00 0.48 C ATOM 295 CG LEU A 21 -6.781 -0.485 -9.895 1.00 0.60 C ATOM 296 CD1 LEU A 21 -6.073 0.843 -9.661 1.00 0.75 C ATOM 297 CD2 LEU A 21 -8.013 -0.242 -10.771 1.00 0.93 C ATOM 0 H LEU A 21 -3.998 -0.860 -8.361 1.00 0.39 H new ATOM 0 HA LEU A 21 -5.592 -2.382 -8.647 1.00 0.43 H new ATOM 0 HB2 LEU A 21 -5.225 -1.008 -11.291 1.00 0.48 H new ATOM 0 HB3 LEU A 21 -6.468 -2.231 -11.119 1.00 0.48 H new ATOM 0 HG LEU A 21 -7.074 -0.892 -8.927 1.00 0.60 H new ATOM 0 HD11 LEU A 21 -6.759 1.542 -9.183 1.00 0.75 H new ATOM 0 HD12 LEU A 21 -5.208 0.686 -9.016 1.00 0.75 H new ATOM 0 HD13 LEU A 21 -5.744 1.253 -10.616 1.00 0.75 H new ATOM 0 HD21 LEU A 21 -8.663 0.489 -10.290 1.00 0.93 H new ATOM 0 HD22 LEU A 21 -7.699 0.136 -11.744 1.00 0.93 H new ATOM 0 HD23 LEU A 21 -8.556 -1.178 -10.903 1.00 0.93 H new ATOM 309 N SER A 22 -3.784 -4.374 -9.274 1.00 0.40 N ATOM 310 CA SER A 22 -3.273 -5.686 -9.666 1.00 0.43 C ATOM 311 C SER A 22 -2.575 -6.366 -8.493 1.00 0.40 C ATOM 312 O SER A 22 -2.111 -5.717 -7.561 1.00 0.39 O ATOM 313 CB SER A 22 -2.268 -5.553 -10.821 1.00 0.52 C ATOM 314 OG SER A 22 -2.933 -5.559 -12.067 1.00 1.52 O ATOM 0 H SER A 22 -3.435 -4.051 -8.372 1.00 0.40 H new ATOM 0 HA SER A 22 -4.124 -6.287 -9.985 1.00 0.43 H new ATOM 0 HB2 SER A 22 -1.701 -4.629 -10.711 1.00 0.52 H new ATOM 0 HB3 SER A 22 -1.551 -6.373 -10.782 1.00 0.52 H new ATOM 0 HG SER A 22 -3.778 -5.069 -11.989 1.00 1.52 H new ATOM 320 N ILE A 23 -2.464 -7.692 -8.546 1.00 0.47 N ATOM 321 CA ILE A 23 -1.733 -8.460 -7.563 1.00 0.47 C ATOM 322 C ILE A 23 -0.295 -7.968 -7.417 1.00 0.44 C ATOM 323 O ILE A 23 0.285 -7.402 -8.342 1.00 0.45 O ATOM 324 CB ILE A 23 -1.845 -9.955 -7.868 1.00 0.54 C ATOM 325 CG1 ILE A 23 -1.425 -10.392 -9.277 1.00 0.57 C ATOM 326 CG2 ILE A 23 -3.300 -10.373 -7.689 1.00 0.74 C ATOM 327 CD1 ILE A 23 0.064 -10.681 -9.340 1.00 2.13 C ATOM 0 H ILE A 23 -2.885 -8.260 -9.281 1.00 0.47 H new ATOM 0 HA ILE A 23 -2.187 -8.305 -6.584 1.00 0.47 H new ATOM 0 HB ILE A 23 -1.149 -10.434 -7.179 1.00 0.54 H new ATOM 0 HG12 ILE A 23 -1.984 -11.282 -9.566 1.00 0.57 H new ATOM 0 HG13 ILE A 23 -1.677 -9.610 -9.994 1.00 0.57 H new ATOM 0 HG21 ILE A 23 -3.402 -11.437 -7.902 1.00 0.74 H new ATOM 0 HG22 ILE A 23 -3.611 -10.177 -6.663 1.00 0.74 H new ATOM 0 HG23 ILE A 23 -3.929 -9.804 -8.374 1.00 0.74 H new ATOM 0 HD11 ILE A 23 0.333 -10.988 -10.351 1.00 2.13 H new ATOM 0 HD12 ILE A 23 0.621 -9.782 -9.074 1.00 2.13 H new ATOM 0 HD13 ILE A 23 0.309 -11.480 -8.640 1.00 2.13 H new ATOM 339 N LEU A 24 0.263 -8.165 -6.224 1.00 0.44 N ATOM 340 CA LEU A 24 1.659 -7.897 -5.978 1.00 0.45 C ATOM 341 C LEU A 24 2.527 -8.862 -6.769 1.00 0.58 C ATOM 342 O LEU A 24 2.114 -9.956 -7.139 1.00 0.66 O ATOM 343 CB LEU A 24 1.963 -8.043 -4.482 1.00 0.49 C ATOM 344 CG LEU A 24 1.729 -6.755 -3.692 1.00 0.36 C ATOM 345 CD1 LEU A 24 1.991 -7.012 -2.208 1.00 0.42 C ATOM 346 CD2 LEU A 24 2.643 -5.622 -4.158 1.00 0.52 C ATOM 0 H LEU A 24 -0.246 -8.513 -5.411 1.00 0.44 H new ATOM 0 HA LEU A 24 1.880 -6.878 -6.295 1.00 0.45 H new ATOM 0 HB2 LEU A 24 1.340 -8.835 -4.067 1.00 0.49 H new ATOM 0 HB3 LEU A 24 3.000 -8.355 -4.357 1.00 0.49 H new ATOM 0 HG LEU A 24 0.695 -6.453 -3.859 1.00 0.36 H new ATOM 0 HD11 LEU A 24 1.824 -6.094 -1.645 1.00 0.42 H new ATOM 0 HD12 LEU A 24 1.314 -7.787 -1.848 1.00 0.42 H new ATOM 0 HD13 LEU A 24 3.022 -7.339 -2.072 1.00 0.42 H new ATOM 0 HD21 LEU A 24 2.442 -4.727 -3.569 1.00 0.52 H new ATOM 0 HD22 LEU A 24 3.684 -5.917 -4.026 1.00 0.52 H new ATOM 0 HD23 LEU A 24 2.456 -5.413 -5.211 1.00 0.52 H new ATOM 410 N ASP A 29 11.461 -4.896 -3.120 1.00 0.39 N ATOM 411 CA ASP A 29 11.131 -4.648 -1.728 1.00 0.31 C ATOM 412 C ASP A 29 9.714 -4.077 -1.640 1.00 0.33 C ATOM 413 O ASP A 29 9.297 -3.271 -2.478 1.00 0.51 O ATOM 414 CB ASP A 29 12.162 -3.695 -1.113 1.00 0.51 C ATOM 415 CG ASP A 29 12.308 -3.953 0.382 1.00 1.11 C ATOM 416 OD1 ASP A 29 11.492 -3.400 1.150 1.00 2.66 O ATOM 417 OD2 ASP A 29 13.234 -4.702 0.760 1.00 1.60 O ATOM 0 HA ASP A 29 11.160 -5.580 -1.163 1.00 0.31 H new ATOM 0 HB2 ASP A 29 13.125 -3.826 -1.606 1.00 0.51 H new ATOM 0 HB3 ASP A 29 11.856 -2.662 -1.281 1.00 0.51 H new ATOM 422 N VAL A 30 8.951 -4.484 -0.629 1.00 0.34 N ATOM 423 CA VAL A 30 7.615 -3.980 -0.390 1.00 0.33 C ATOM 424 C VAL A 30 7.573 -3.214 0.916 1.00 0.35 C ATOM 425 O VAL A 30 8.526 -3.225 1.689 1.00 0.46 O ATOM 426 CB VAL A 30 6.607 -5.117 -0.394 1.00 0.35 C ATOM 427 CG1 VAL A 30 6.477 -5.666 -1.799 1.00 0.42 C ATOM 428 CG2 VAL A 30 6.985 -6.222 0.577 1.00 0.39 C ATOM 0 H VAL A 30 9.253 -5.181 0.051 1.00 0.34 H new ATOM 0 HA VAL A 30 7.347 -3.296 -1.195 1.00 0.33 H new ATOM 0 HB VAL A 30 5.648 -4.720 -0.062 1.00 0.35 H new ATOM 0 HG11 VAL A 30 5.754 -6.482 -1.805 1.00 0.42 H new ATOM 0 HG12 VAL A 30 6.138 -4.876 -2.469 1.00 0.42 H new ATOM 0 HG13 VAL A 30 7.445 -6.036 -2.136 1.00 0.42 H new ATOM 0 HG21 VAL A 30 6.235 -7.012 0.539 1.00 0.39 H new ATOM 0 HG22 VAL A 30 7.957 -6.631 0.302 1.00 0.39 H new ATOM 0 HG23 VAL A 30 7.034 -5.817 1.588 1.00 0.39 H new ATOM 438 N ARG A 31 6.461 -2.534 1.178 1.00 0.31 N ATOM 439 CA ARG A 31 6.375 -1.729 2.382 1.00 0.35 C ATOM 440 C ARG A 31 4.929 -1.500 2.755 1.00 0.34 C ATOM 441 O ARG A 31 4.106 -1.211 1.886 1.00 0.40 O ATOM 442 CB ARG A 31 7.101 -0.394 2.169 1.00 0.37 C ATOM 443 CG ARG A 31 8.014 -0.011 3.338 1.00 0.51 C ATOM 444 CD ARG A 31 9.216 -0.961 3.356 1.00 1.37 C ATOM 445 NE ARG A 31 10.282 -0.521 4.262 1.00 1.78 N ATOM 446 CZ ARG A 31 11.499 -1.083 4.275 1.00 2.51 C ATOM 447 NH1 ARG A 31 11.791 -2.079 3.444 1.00 3.22 N ATOM 448 NH2 ARG A 31 12.427 -0.640 5.124 1.00 2.85 N ATOM 0 H ARG A 31 5.629 -2.525 0.588 1.00 0.31 H new ATOM 0 HA ARG A 31 6.858 -2.260 3.203 1.00 0.35 H new ATOM 0 HB2 ARG A 31 7.695 -0.452 1.257 1.00 0.37 H new ATOM 0 HB3 ARG A 31 6.363 0.394 2.020 1.00 0.37 H new ATOM 0 HG2 ARG A 31 8.350 1.021 3.233 1.00 0.51 H new ATOM 0 HG3 ARG A 31 7.469 -0.074 4.280 1.00 0.51 H new ATOM 0 HD2 ARG A 31 8.882 -1.955 3.653 1.00 1.37 H new ATOM 0 HD3 ARG A 31 9.618 -1.048 2.347 1.00 1.37 H new ATOM 0 HE ARG A 31 10.090 0.244 4.909 1.00 1.78 H new ATOM 0 HH11 ARG A 31 11.087 -2.421 2.790 1.00 3.22 H new ATOM 0 HH12 ARG A 31 12.719 -2.501 3.460 1.00 3.22 H new ATOM 0 HH21 ARG A 31 12.210 0.125 5.762 1.00 2.85 H new ATOM 0 HH22 ARG A 31 13.353 -1.067 5.135 1.00 2.85 H new ATOM 462 N ARG A 32 4.597 -1.616 4.041 1.00 0.42 N ATOM 463 CA ARG A 32 3.243 -1.325 4.441 1.00 0.49 C ATOM 464 C ARG A 32 3.042 0.160 4.679 1.00 0.58 C ATOM 465 O ARG A 32 3.993 0.899 4.924 1.00 0.73 O ATOM 466 CB ARG A 32 2.817 -2.201 5.628 1.00 0.70 C ATOM 467 CG ARG A 32 3.328 -1.776 7.015 1.00 1.06 C ATOM 468 CD ARG A 32 2.249 -2.097 8.059 1.00 2.91 C ATOM 469 NE ARG A 32 2.416 -1.323 9.291 1.00 3.96 N ATOM 470 CZ ARG A 32 3.271 -1.581 10.283 1.00 4.02 C ATOM 471 NH1 ARG A 32 4.097 -2.625 10.219 1.00 3.59 N ATOM 472 NH2 ARG A 32 3.284 -0.770 11.339 1.00 5.09 N ATOM 0 H ARG A 32 5.228 -1.899 4.790 1.00 0.42 H new ATOM 0 HA ARG A 32 2.576 -1.585 3.619 1.00 0.49 H new ATOM 0 HB2 ARG A 32 1.728 -2.226 5.659 1.00 0.70 H new ATOM 0 HB3 ARG A 32 3.154 -3.220 5.438 1.00 0.70 H new ATOM 0 HG2 ARG A 32 4.253 -2.301 7.254 1.00 1.06 H new ATOM 0 HG3 ARG A 32 3.556 -0.710 7.023 1.00 1.06 H new ATOM 0 HD2 ARG A 32 1.266 -1.893 7.636 1.00 2.91 H new ATOM 0 HD3 ARG A 32 2.280 -3.161 8.294 1.00 2.91 H new ATOM 0 HE ARG A 32 1.818 -0.504 9.402 1.00 3.96 H new ATOM 0 HH11 ARG A 32 4.081 -3.239 9.405 1.00 3.59 H new ATOM 0 HH12 ARG A 32 4.745 -2.810 10.984 1.00 3.59 H new ATOM 0 HH21 ARG A 32 2.649 0.028 11.377 1.00 5.09 H new ATOM 0 HH22 ARG A 32 3.928 -0.946 12.110 1.00 5.09 H new ATOM 486 N LEU A 33 1.780 0.579 4.649 1.00 0.54 N ATOM 487 CA LEU A 33 1.380 1.846 5.231 1.00 0.60 C ATOM 488 C LEU A 33 1.555 1.677 6.737 1.00 0.54 C ATOM 489 O LEU A 33 1.272 0.590 7.240 1.00 0.54 O ATOM 490 CB LEU A 33 -0.104 2.097 4.930 1.00 0.80 C ATOM 491 CG LEU A 33 -0.436 2.250 3.453 1.00 0.63 C ATOM 492 CD1 LEU A 33 -1.872 1.785 3.208 1.00 1.47 C ATOM 493 CD2 LEU A 33 -0.272 3.699 2.996 1.00 1.06 C ATOM 0 H LEU A 33 1.017 0.053 4.224 1.00 0.54 H new ATOM 0 HA LEU A 33 1.964 2.677 4.836 1.00 0.60 H new ATOM 0 HB2 LEU A 33 -0.688 1.271 5.336 1.00 0.80 H new ATOM 0 HB3 LEU A 33 -0.420 2.999 5.455 1.00 0.80 H new ATOM 0 HG LEU A 33 0.256 1.637 2.876 1.00 0.63 H new ATOM 0 HD11 LEU A 33 -2.114 1.893 2.151 1.00 1.47 H new ATOM 0 HD12 LEU A 33 -1.970 0.739 3.498 1.00 1.47 H new ATOM 0 HD13 LEU A 33 -2.557 2.391 3.801 1.00 1.47 H new ATOM 0 HD21 LEU A 33 -0.516 3.776 1.937 1.00 1.06 H new ATOM 0 HD22 LEU A 33 -0.941 4.340 3.570 1.00 1.06 H new ATOM 0 HD23 LEU A 33 0.759 4.016 3.155 1.00 1.06 H new ATOM 505 N PRO A 34 1.936 2.722 7.487 1.00 0.57 N ATOM 506 CA PRO A 34 2.054 2.628 8.934 1.00 0.63 C ATOM 507 C PRO A 34 0.830 1.962 9.561 1.00 0.78 C ATOM 508 O PRO A 34 1.001 1.125 10.449 1.00 1.46 O ATOM 509 CB PRO A 34 2.276 4.056 9.443 1.00 0.86 C ATOM 510 CG PRO A 34 2.801 4.815 8.221 1.00 0.67 C ATOM 511 CD PRO A 34 2.238 4.060 7.013 1.00 0.68 C ATOM 0 HA PRO A 34 2.891 1.991 9.220 1.00 0.63 H new ATOM 0 HB2 PRO A 34 1.350 4.494 9.816 1.00 0.86 H new ATOM 0 HB3 PRO A 34 2.993 4.079 10.264 1.00 0.86 H new ATOM 0 HG2 PRO A 34 2.468 5.853 8.228 1.00 0.67 H new ATOM 0 HG3 PRO A 34 3.891 4.830 8.204 1.00 0.67 H new ATOM 0 HD2 PRO A 34 1.343 4.550 6.629 1.00 0.68 H new ATOM 0 HD3 PRO A 34 2.961 4.032 6.198 1.00 0.68 H new ATOM 519 N CYS A 35 -0.351 2.293 9.009 1.00 0.49 N ATOM 520 CA CYS A 35 -1.692 1.807 9.305 1.00 0.59 C ATOM 521 C CYS A 35 -1.654 0.388 9.858 1.00 0.65 C ATOM 522 O CYS A 35 -2.120 0.166 10.968 1.00 0.91 O ATOM 523 CB CYS A 35 -2.525 1.858 8.008 1.00 0.71 C ATOM 524 SG CYS A 35 -4.117 0.987 8.186 1.00 1.20 S ATOM 0 H CYS A 35 -0.381 2.986 8.262 1.00 0.49 H new ATOM 0 HA CYS A 35 -2.146 2.440 10.068 1.00 0.59 H new ATOM 0 HB2 CYS A 35 -2.709 2.897 7.735 1.00 0.71 H new ATOM 0 HB3 CYS A 35 -1.956 1.410 7.193 1.00 0.71 H new ATOM 0 HG CYS A 35 -5.024 1.591 7.477 1.00 1.20 H new ATOM 529 N MET A 36 -1.173 -0.548 9.031 1.00 0.52 N ATOM 530 CA MET A 36 -1.368 -1.989 9.120 1.00 0.59 C ATOM 531 C MET A 36 -1.373 -2.601 7.719 1.00 0.58 C ATOM 532 O MET A 36 -0.672 -3.573 7.467 1.00 0.75 O ATOM 533 CB MET A 36 -2.676 -2.362 9.836 1.00 0.63 C ATOM 534 CG MET A 36 -2.469 -2.671 11.321 1.00 1.56 C ATOM 535 SD MET A 36 -3.975 -2.543 12.322 1.00 2.59 S ATOM 536 CE MET A 36 -3.197 -2.521 13.959 1.00 4.06 C ATOM 0 H MET A 36 -0.598 -0.294 8.228 1.00 0.52 H new ATOM 0 HA MET A 36 -0.541 -2.387 9.708 1.00 0.59 H new ATOM 0 HB2 MET A 36 -3.387 -1.542 9.735 1.00 0.63 H new ATOM 0 HB3 MET A 36 -3.119 -3.230 9.347 1.00 0.63 H new ATOM 0 HG2 MET A 36 -2.066 -3.679 11.418 1.00 1.56 H new ATOM 0 HG3 MET A 36 -1.720 -1.988 11.722 1.00 1.56 H new ATOM 0 HE1 MET A 36 -3.967 -2.445 14.727 1.00 4.06 H new ATOM 0 HE2 MET A 36 -2.629 -3.440 14.104 1.00 4.06 H new ATOM 0 HE3 MET A 36 -2.526 -1.665 14.032 1.00 4.06 H new ATOM 546 N HIS A 37 -2.204 -2.087 6.807 1.00 0.47 N ATOM 547 CA HIS A 37 -2.343 -2.697 5.486 1.00 0.46 C ATOM 548 C HIS A 37 -1.061 -2.509 4.671 1.00 0.46 C ATOM 549 O HIS A 37 -0.450 -1.441 4.722 1.00 0.63 O ATOM 550 CB HIS A 37 -3.525 -2.090 4.727 1.00 0.51 C ATOM 551 CG HIS A 37 -4.873 -2.275 5.399 1.00 0.60 C ATOM 552 ND1 HIS A 37 -5.649 -1.357 6.131 1.00 0.59 N ATOM 553 CD2 HIS A 37 -5.547 -3.457 5.349 1.00 0.80 C ATOM 554 CE1 HIS A 37 -6.735 -2.037 6.531 1.00 0.72 C ATOM 555 NE2 HIS A 37 -6.704 -3.301 6.075 1.00 0.85 N ATOM 0 H HIS A 37 -2.783 -1.261 6.958 1.00 0.47 H new ATOM 0 HA HIS A 37 -2.525 -3.762 5.628 1.00 0.46 H new ATOM 0 HB2 HIS A 37 -3.344 -1.023 4.594 1.00 0.51 H new ATOM 0 HB3 HIS A 37 -3.566 -2.533 3.732 1.00 0.51 H new ATOM 0 HD2 HIS A 37 -5.231 -4.352 4.834 1.00 0.80 H new ATOM 0 HE1 HIS A 37 -7.527 -1.624 7.138 1.00 0.72 H new ATOM 0 HE2 HIS A 37 -7.412 -4.017 6.238 1.00 0.85 H new ATOM 563 N LEU A 38 -0.682 -3.528 3.895 1.00 0.33 N ATOM 564 CA LEU A 38 0.598 -3.586 3.180 1.00 0.32 C ATOM 565 C LEU A 38 0.446 -3.381 1.675 1.00 0.29 C ATOM 566 O LEU A 38 -0.595 -3.708 1.115 1.00 0.32 O ATOM 567 CB LEU A 38 1.342 -4.886 3.524 1.00 0.32 C ATOM 568 CG LEU A 38 2.698 -5.072 2.821 1.00 0.36 C ATOM 569 CD1 LEU A 38 3.620 -5.960 3.654 1.00 0.82 C ATOM 570 CD2 LEU A 38 2.579 -5.739 1.445 1.00 0.81 C ATOM 0 H LEU A 38 -1.265 -4.351 3.743 1.00 0.33 H new ATOM 0 HA LEU A 38 1.206 -2.749 3.522 1.00 0.32 H new ATOM 0 HB2 LEU A 38 1.502 -4.920 4.602 1.00 0.32 H new ATOM 0 HB3 LEU A 38 0.701 -5.730 3.271 1.00 0.32 H new ATOM 0 HG LEU A 38 3.098 -4.065 2.703 1.00 0.36 H new ATOM 0 HD11 LEU A 38 4.573 -6.079 3.139 1.00 0.82 H new ATOM 0 HD12 LEU A 38 3.788 -5.498 4.627 1.00 0.82 H new ATOM 0 HD13 LEU A 38 3.157 -6.937 3.791 1.00 0.82 H new ATOM 0 HD21 LEU A 38 3.570 -5.841 1.003 1.00 0.81 H new ATOM 0 HD22 LEU A 38 2.128 -6.725 1.556 1.00 0.81 H new ATOM 0 HD23 LEU A 38 1.954 -5.126 0.796 1.00 0.81 H new ATOM 582 N PHE A 39 1.504 -2.874 1.021 1.00 0.26 N ATOM 583 CA PHE A 39 1.532 -2.604 -0.415 1.00 0.25 C ATOM 584 C PHE A 39 2.952 -2.737 -0.973 1.00 0.24 C ATOM 585 O PHE A 39 3.880 -3.083 -0.250 1.00 0.27 O ATOM 586 CB PHE A 39 0.973 -1.194 -0.672 1.00 0.23 C ATOM 587 CG PHE A 39 -0.535 -1.158 -0.618 1.00 0.26 C ATOM 588 CD1 PHE A 39 -1.256 -1.944 -1.532 1.00 1.42 C ATOM 589 CD2 PHE A 39 -1.216 -0.417 0.363 1.00 1.45 C ATOM 590 CE1 PHE A 39 -2.656 -1.989 -1.480 1.00 1.44 C ATOM 591 CE2 PHE A 39 -2.621 -0.448 0.402 1.00 1.46 C ATOM 592 CZ PHE A 39 -3.339 -1.209 -0.539 1.00 0.40 C ATOM 0 H PHE A 39 2.378 -2.638 1.490 1.00 0.26 H new ATOM 0 HA PHE A 39 0.912 -3.338 -0.929 1.00 0.25 H new ATOM 0 HB2 PHE A 39 1.378 -0.504 0.069 1.00 0.23 H new ATOM 0 HB3 PHE A 39 1.308 -0.845 -1.649 1.00 0.23 H new ATOM 0 HD1 PHE A 39 -0.728 -2.517 -2.280 1.00 1.42 H new ATOM 0 HD2 PHE A 39 -0.664 0.172 1.081 1.00 1.45 H new ATOM 0 HE1 PHE A 39 -3.205 -2.622 -2.162 1.00 1.44 H new ATOM 0 HE2 PHE A 39 -3.151 0.114 1.157 1.00 1.46 H new ATOM 0 HZ PHE A 39 -4.419 -1.191 -0.535 1.00 0.40 H new ATOM 602 N HIS A 40 3.140 -2.462 -2.270 1.00 0.24 N ATOM 603 CA HIS A 40 4.480 -2.263 -2.817 1.00 0.27 C ATOM 604 C HIS A 40 5.115 -1.068 -2.113 1.00 0.24 C ATOM 605 O HIS A 40 4.428 -0.086 -1.848 1.00 0.22 O ATOM 606 CB HIS A 40 4.439 -1.892 -4.303 1.00 0.37 C ATOM 607 CG HIS A 40 4.266 -2.949 -5.353 1.00 0.37 C ATOM 608 ND1 HIS A 40 3.261 -2.899 -6.321 1.00 0.41 N ATOM 609 CD2 HIS A 40 5.261 -3.783 -5.775 1.00 0.48 C ATOM 610 CE1 HIS A 40 3.673 -3.701 -7.313 1.00 0.58 C ATOM 611 NE2 HIS A 40 4.861 -4.250 -7.007 1.00 0.63 N ATOM 0 H HIS A 40 2.386 -2.374 -2.951 1.00 0.24 H new ATOM 0 HA HIS A 40 5.032 -3.193 -2.677 1.00 0.27 H new ATOM 0 HB2 HIS A 40 3.627 -1.176 -4.432 1.00 0.37 H new ATOM 0 HB3 HIS A 40 5.367 -1.366 -4.528 1.00 0.37 H new ATOM 0 HD2 HIS A 40 6.173 -4.026 -5.251 1.00 0.48 H new ATOM 0 HE1 HIS A 40 3.128 -3.880 -8.228 1.00 0.58 H new ATOM 0 HE2 HIS A 40 5.381 -4.905 -7.591 1.00 0.63 H new ATOM 619 N GLN A 41 6.435 -1.085 -1.936 1.00 0.28 N ATOM 620 CA GLN A 41 7.167 0.074 -1.446 1.00 0.28 C ATOM 621 C GLN A 41 6.987 1.229 -2.417 1.00 0.27 C ATOM 622 O GLN A 41 6.515 2.301 -2.052 1.00 0.26 O ATOM 623 CB GLN A 41 8.659 -0.267 -1.289 1.00 0.31 C ATOM 624 CG GLN A 41 9.450 0.874 -0.621 1.00 0.43 C ATOM 625 CD GLN A 41 10.859 1.023 -1.187 1.00 0.95 C ATOM 626 OE1 GLN A 41 11.499 0.059 -1.580 1.00 2.29 O ATOM 627 NE2 GLN A 41 11.373 2.245 -1.249 1.00 2.20 N ATOM 0 H GLN A 41 7.021 -1.898 -2.128 1.00 0.28 H new ATOM 0 HA GLN A 41 6.777 0.362 -0.470 1.00 0.28 H new ATOM 0 HB2 GLN A 41 8.762 -1.175 -0.694 1.00 0.31 H new ATOM 0 HB3 GLN A 41 9.087 -0.478 -2.269 1.00 0.31 H new ATOM 0 HG2 GLN A 41 8.909 1.811 -0.752 1.00 0.43 H new ATOM 0 HG3 GLN A 41 9.511 0.689 0.451 1.00 0.43 H new ATOM 0 HE21 GLN A 41 10.831 3.044 -0.919 1.00 2.20 H new ATOM 0 HE22 GLN A 41 12.310 2.386 -1.627 1.00 2.20 H new ATOM 636 N VAL A 42 7.345 0.998 -3.676 1.00 0.30 N ATOM 637 CA VAL A 42 7.293 2.043 -4.691 1.00 0.32 C ATOM 638 C VAL A 42 5.878 2.588 -4.866 1.00 0.31 C ATOM 639 O VAL A 42 5.693 3.708 -5.338 1.00 0.38 O ATOM 640 CB VAL A 42 7.897 1.513 -6.000 1.00 0.38 C ATOM 641 CG1 VAL A 42 6.874 1.084 -7.061 1.00 0.42 C ATOM 642 CG2 VAL A 42 8.857 2.548 -6.594 1.00 0.47 C ATOM 0 H VAL A 42 7.675 0.095 -4.018 1.00 0.30 H new ATOM 0 HA VAL A 42 7.893 2.892 -4.365 1.00 0.32 H new ATOM 0 HB VAL A 42 8.428 0.603 -5.722 1.00 0.38 H new ATOM 0 HG11 VAL A 42 7.398 0.725 -7.947 1.00 0.42 H new ATOM 0 HG12 VAL A 42 6.248 0.286 -6.661 1.00 0.42 H new ATOM 0 HG13 VAL A 42 6.249 1.936 -7.329 1.00 0.42 H new ATOM 0 HG21 VAL A 42 9.280 2.162 -7.522 1.00 0.47 H new ATOM 0 HG22 VAL A 42 8.315 3.471 -6.799 1.00 0.47 H new ATOM 0 HG23 VAL A 42 9.660 2.748 -5.885 1.00 0.47 H new ATOM 652 N CYS A 43 4.875 1.793 -4.488 1.00 0.26 N ATOM 653 CA CYS A 43 3.516 2.296 -4.557 1.00 0.27 C ATOM 654 C CYS A 43 3.212 3.143 -3.340 1.00 0.26 C ATOM 655 O CYS A 43 2.539 4.150 -3.485 1.00 0.31 O ATOM 656 CB CYS A 43 2.521 1.160 -4.532 1.00 0.29 C ATOM 657 SG CYS A 43 2.477 0.385 -6.181 1.00 0.31 S ATOM 0 H CYS A 43 4.976 0.838 -4.145 1.00 0.26 H new ATOM 0 HA CYS A 43 3.434 2.870 -5.480 1.00 0.27 H new ATOM 0 HB2 CYS A 43 2.804 0.426 -3.777 1.00 0.29 H new ATOM 0 HB3 CYS A 43 1.532 1.530 -4.262 1.00 0.29 H new ATOM 0 HG CYS A 43 1.287 0.513 -6.689 1.00 0.31 H new ATOM 662 N VAL A 44 3.627 2.735 -2.137 1.00 0.23 N ATOM 663 CA VAL A 44 3.315 3.481 -0.933 1.00 0.23 C ATOM 664 C VAL A 44 3.795 4.919 -1.105 1.00 0.25 C ATOM 665 O VAL A 44 3.166 5.841 -0.597 1.00 0.26 O ATOM 666 CB VAL A 44 3.916 2.753 0.284 1.00 0.25 C ATOM 667 CG1 VAL A 44 5.221 3.354 0.809 1.00 0.28 C ATOM 668 CG2 VAL A 44 2.887 2.697 1.409 1.00 0.28 C ATOM 0 H VAL A 44 4.179 1.892 -1.980 1.00 0.23 H new ATOM 0 HA VAL A 44 2.241 3.533 -0.755 1.00 0.23 H new ATOM 0 HB VAL A 44 4.171 1.753 -0.066 1.00 0.25 H new ATOM 0 HG11 VAL A 44 5.569 2.776 1.665 1.00 0.28 H new ATOM 0 HG12 VAL A 44 5.976 3.328 0.023 1.00 0.28 H new ATOM 0 HG13 VAL A 44 5.050 4.386 1.113 1.00 0.28 H new ATOM 0 HG21 VAL A 44 3.315 2.181 2.269 1.00 0.28 H new ATOM 0 HG22 VAL A 44 2.607 3.710 1.696 1.00 0.28 H new ATOM 0 HG23 VAL A 44 2.003 2.159 1.067 1.00 0.28 H new ATOM 678 N ASP A 45 4.881 5.078 -1.864 1.00 0.27 N ATOM 679 CA ASP A 45 5.455 6.361 -2.255 1.00 0.33 C ATOM 680 C ASP A 45 4.508 7.130 -3.178 1.00 0.36 C ATOM 681 O ASP A 45 3.860 8.078 -2.738 1.00 0.37 O ATOM 682 CB ASP A 45 6.815 6.127 -2.926 1.00 0.41 C ATOM 683 CG ASP A 45 7.269 7.363 -3.701 1.00 0.70 C ATOM 684 OD1 ASP A 45 7.434 8.411 -3.045 1.00 1.36 O ATOM 685 OD2 ASP A 45 7.383 7.240 -4.940 1.00 2.04 O ATOM 0 H ASP A 45 5.403 4.284 -2.236 1.00 0.27 H new ATOM 0 HA ASP A 45 5.601 6.971 -1.364 1.00 0.33 H new ATOM 0 HB2 ASP A 45 7.558 5.876 -2.169 1.00 0.41 H new ATOM 0 HB3 ASP A 45 6.748 5.275 -3.602 1.00 0.41 H new ATOM 690 N GLN A 46 4.396 6.734 -4.452 1.00 0.39 N ATOM 691 CA GLN A 46 3.623 7.506 -5.427 1.00 0.48 C ATOM 692 C GLN A 46 2.169 7.695 -4.986 1.00 0.48 C ATOM 693 O GLN A 46 1.499 8.639 -5.395 1.00 0.61 O ATOM 694 CB GLN A 46 3.689 6.856 -6.812 1.00 0.54 C ATOM 695 CG GLN A 46 5.112 6.914 -7.377 1.00 1.32 C ATOM 696 CD GLN A 46 5.126 6.540 -8.854 1.00 1.57 C ATOM 697 OE1 GLN A 46 4.780 7.341 -9.714 1.00 1.80 O ATOM 698 NE2 GLN A 46 5.511 5.314 -9.182 1.00 2.79 N ATOM 0 H GLN A 46 4.828 5.890 -4.828 1.00 0.39 H new ATOM 0 HA GLN A 46 4.076 8.496 -5.486 1.00 0.48 H new ATOM 0 HB2 GLN A 46 3.361 5.818 -6.747 1.00 0.54 H new ATOM 0 HB3 GLN A 46 3.003 7.365 -7.490 1.00 0.54 H new ATOM 0 HG2 GLN A 46 5.518 7.917 -7.248 1.00 1.32 H new ATOM 0 HG3 GLN A 46 5.757 6.235 -6.820 1.00 1.32 H new ATOM 0 HE21 GLN A 46 5.796 4.658 -8.455 1.00 2.79 H new ATOM 0 HE22 GLN A 46 5.522 5.028 -10.161 1.00 2.79 H new ATOM 707 N TRP A 47 1.675 6.801 -4.138 1.00 0.40 N ATOM 708 CA TRP A 47 0.390 6.905 -3.497 1.00 0.43 C ATOM 709 C TRP A 47 0.362 8.062 -2.506 1.00 0.45 C ATOM 710 O TRP A 47 -0.492 8.936 -2.615 1.00 0.49 O ATOM 711 CB TRP A 47 0.097 5.565 -2.827 1.00 0.42 C ATOM 712 CG TRP A 47 -1.272 5.414 -2.288 1.00 0.41 C ATOM 713 CD1 TRP A 47 -1.587 4.975 -1.050 1.00 0.45 C ATOM 714 CD2 TRP A 47 -2.530 5.696 -2.966 1.00 0.41 C ATOM 715 NE1 TRP A 47 -2.956 4.975 -0.925 1.00 0.45 N ATOM 716 CE2 TRP A 47 -3.583 5.375 -2.074 1.00 0.40 C ATOM 717 CE3 TRP A 47 -2.896 6.222 -4.221 1.00 0.49 C ATOM 718 CZ2 TRP A 47 -4.928 5.562 -2.390 1.00 0.43 C ATOM 719 CZ3 TRP A 47 -4.244 6.471 -4.535 1.00 0.57 C ATOM 720 CH2 TRP A 47 -5.267 6.122 -3.634 1.00 0.54 C ATOM 0 H TRP A 47 2.184 5.957 -3.875 1.00 0.40 H new ATOM 0 HA TRP A 47 -0.387 7.122 -4.230 1.00 0.43 H new ATOM 0 HB2 TRP A 47 0.275 4.769 -3.550 1.00 0.42 H new ATOM 0 HB3 TRP A 47 0.808 5.421 -2.013 1.00 0.42 H new ATOM 0 HD1 TRP A 47 -0.883 4.675 -0.288 1.00 0.45 H new ATOM 0 HE1 TRP A 47 -3.449 4.707 -0.073 1.00 0.45 H new ATOM 0 HE3 TRP A 47 -2.131 6.437 -4.952 1.00 0.49 H new ATOM 0 HZ2 TRP A 47 -5.699 5.280 -1.688 1.00 0.43 H new ATOM 0 HZ3 TRP A 47 -4.497 6.935 -5.477 1.00 0.57 H new ATOM 0 HH2 TRP A 47 -6.302 6.283 -3.896 1.00 0.54 H new ATOM 731 N LEU A 48 1.290 8.079 -1.547 1.00 0.41 N ATOM 732 CA LEU A 48 1.475 9.155 -0.584 1.00 0.43 C ATOM 733 C LEU A 48 1.610 10.536 -1.233 1.00 0.52 C ATOM 734 O LEU A 48 1.295 11.535 -0.590 1.00 0.70 O ATOM 735 CB LEU A 48 2.691 8.836 0.300 1.00 0.35 C ATOM 736 CG LEU A 48 2.286 8.169 1.618 1.00 0.38 C ATOM 737 CD1 LEU A 48 3.528 7.643 2.339 1.00 0.42 C ATOM 738 CD2 LEU A 48 1.563 9.142 2.559 1.00 0.45 C ATOM 0 H LEU A 48 1.954 7.315 -1.419 1.00 0.41 H new ATOM 0 HA LEU A 48 0.574 9.209 0.027 1.00 0.43 H new ATOM 0 HB2 LEU A 48 3.372 8.181 -0.243 1.00 0.35 H new ATOM 0 HB3 LEU A 48 3.236 9.756 0.512 1.00 0.35 H new ATOM 0 HG LEU A 48 1.607 7.355 1.366 1.00 0.38 H new ATOM 0 HD11 LEU A 48 3.232 7.170 3.275 1.00 0.42 H new ATOM 0 HD12 LEU A 48 4.033 6.912 1.707 1.00 0.42 H new ATOM 0 HD13 LEU A 48 4.205 8.471 2.549 1.00 0.42 H new ATOM 0 HD21 LEU A 48 1.295 8.625 3.481 1.00 0.45 H new ATOM 0 HD22 LEU A 48 2.220 9.980 2.791 1.00 0.45 H new ATOM 0 HD23 LEU A 48 0.660 9.513 2.075 1.00 0.45 H new ATOM 750 N ILE A 49 2.083 10.623 -2.479 1.00 0.48 N ATOM 751 CA ILE A 49 2.162 11.886 -3.200 1.00 0.56 C ATOM 752 C ILE A 49 0.780 12.543 -3.324 1.00 0.71 C ATOM 753 O ILE A 49 0.688 13.769 -3.300 1.00 0.99 O ATOM 754 CB ILE A 49 2.830 11.657 -4.565 1.00 0.54 C ATOM 755 CG1 ILE A 49 4.266 11.137 -4.431 1.00 0.76 C ATOM 756 CG2 ILE A 49 2.784 12.903 -5.451 1.00 0.60 C ATOM 757 CD1 ILE A 49 5.237 12.201 -3.944 1.00 1.08 C ATOM 0 H ILE A 49 2.420 9.820 -3.011 1.00 0.48 H new ATOM 0 HA ILE A 49 2.780 12.585 -2.637 1.00 0.56 H new ATOM 0 HB ILE A 49 2.244 10.881 -5.057 1.00 0.54 H new ATOM 0 HG12 ILE A 49 4.279 10.296 -3.738 1.00 0.76 H new ATOM 0 HG13 ILE A 49 4.602 10.760 -5.397 1.00 0.76 H new ATOM 0 HG21 ILE A 49 3.269 12.690 -6.404 1.00 0.60 H new ATOM 0 HG22 ILE A 49 1.746 13.186 -5.627 1.00 0.60 H new ATOM 0 HG23 ILE A 49 3.304 13.722 -4.954 1.00 0.60 H new ATOM 0 HD11 ILE A 49 6.237 11.774 -3.869 1.00 1.08 H new ATOM 0 HD12 ILE A 49 5.249 13.032 -4.649 1.00 1.08 H new ATOM 0 HD13 ILE A 49 4.922 12.561 -2.965 1.00 1.08 H new ATOM 769 N THR A 50 -0.297 11.764 -3.475 1.00 0.78 N ATOM 770 CA THR A 50 -1.636 12.302 -3.682 1.00 1.13 C ATOM 771 C THR A 50 -2.538 11.913 -2.512 1.00 0.87 C ATOM 772 O THR A 50 -3.017 12.767 -1.767 1.00 1.00 O ATOM 773 CB THR A 50 -2.174 11.796 -5.027 1.00 1.51 C ATOM 774 OG1 THR A 50 -2.063 10.387 -5.091 1.00 1.56 O ATOM 775 CG2 THR A 50 -1.380 12.389 -6.194 1.00 2.63 C ATOM 0 H THR A 50 -0.260 10.745 -3.456 1.00 0.78 H new ATOM 0 HA THR A 50 -1.610 13.391 -3.718 1.00 1.13 H new ATOM 0 HB THR A 50 -3.217 12.103 -5.103 1.00 1.51 H new ATOM 0 HG1 THR A 50 -2.935 9.981 -4.904 1.00 1.56 H new ATOM 0 HG21 THR A 50 -1.782 12.014 -7.135 1.00 2.63 H new ATOM 0 HG22 THR A 50 -1.459 13.476 -6.173 1.00 2.63 H new ATOM 0 HG23 THR A 50 -0.333 12.100 -6.106 1.00 2.63 H new ATOM 783 N ASN A 51 -2.789 10.618 -2.350 1.00 0.65 N ATOM 784 CA ASN A 51 -3.524 10.078 -1.225 1.00 0.49 C ATOM 785 C ASN A 51 -2.774 10.341 0.083 1.00 0.68 C ATOM 786 O ASN A 51 -1.571 10.117 0.167 1.00 1.57 O ATOM 787 CB ASN A 51 -3.680 8.569 -1.443 1.00 1.06 C ATOM 788 CG ASN A 51 -3.922 7.846 -0.137 1.00 2.83 C ATOM 789 OD1 ASN A 51 -5.060 7.663 0.278 1.00 3.45 O ATOM 790 ND2 ASN A 51 -2.849 7.509 0.564 1.00 4.67 N ATOM 0 H ASN A 51 -2.479 9.906 -3.012 1.00 0.65 H new ATOM 0 HA ASN A 51 -4.500 10.557 -1.155 1.00 0.49 H new ATOM 0 HB2 ASN A 51 -4.511 8.382 -2.124 1.00 1.06 H new ATOM 0 HB3 ASN A 51 -2.783 8.174 -1.919 1.00 1.06 H new ATOM 0 HD21 ASN A 51 -2.954 7.081 1.484 1.00 4.67 H new ATOM 0 HD22 ASN A 51 -1.918 7.678 0.184 1.00 4.67 H new ATOM 797 N LYS A 52 -3.511 10.651 1.155 1.00 0.49 N ATOM 798 CA LYS A 52 -2.956 10.699 2.510 1.00 0.59 C ATOM 799 C LYS A 52 -3.768 9.846 3.490 1.00 0.54 C ATOM 800 O LYS A 52 -3.695 10.049 4.698 1.00 0.54 O ATOM 801 CB LYS A 52 -2.878 12.154 2.993 1.00 0.82 C ATOM 802 CG LYS A 52 -2.106 13.051 2.015 1.00 1.63 C ATOM 803 CD LYS A 52 -1.915 14.454 2.599 1.00 1.97 C ATOM 804 CE LYS A 52 -0.804 14.450 3.654 1.00 2.84 C ATOM 805 NZ LYS A 52 -0.690 15.758 4.334 1.00 3.98 N ATOM 0 H LYS A 52 -4.505 10.875 1.107 1.00 0.49 H new ATOM 0 HA LYS A 52 -1.951 10.279 2.476 1.00 0.59 H new ATOM 0 HB2 LYS A 52 -3.887 12.546 3.123 1.00 0.82 H new ATOM 0 HB3 LYS A 52 -2.395 12.185 3.970 1.00 0.82 H new ATOM 0 HG2 LYS A 52 -1.134 12.607 1.797 1.00 1.63 H new ATOM 0 HG3 LYS A 52 -2.646 13.116 1.070 1.00 1.63 H new ATOM 0 HD2 LYS A 52 -1.665 15.155 1.802 1.00 1.97 H new ATOM 0 HD3 LYS A 52 -2.848 14.798 3.046 1.00 1.97 H new ATOM 0 HE2 LYS A 52 -1.005 13.673 4.391 1.00 2.84 H new ATOM 0 HE3 LYS A 52 0.146 14.202 3.181 1.00 2.84 H new ATOM 0 HZ1 LYS A 52 0.072 15.717 5.041 1.00 3.98 H new ATOM 0 HZ2 LYS A 52 -0.473 16.496 3.634 1.00 3.98 H new ATOM 0 HZ3 LYS A 52 -1.589 15.983 4.807 1.00 3.98 H new ATOM 819 N LYS A 53 -4.546 8.886 2.988 1.00 0.50 N ATOM 820 CA LYS A 53 -5.410 8.035 3.794 1.00 0.47 C ATOM 821 C LYS A 53 -5.073 6.589 3.494 1.00 0.55 C ATOM 822 O LYS A 53 -4.182 6.290 2.702 1.00 0.96 O ATOM 823 CB LYS A 53 -6.894 8.355 3.518 1.00 0.48 C ATOM 824 CG LYS A 53 -7.228 9.817 3.854 1.00 0.61 C ATOM 825 CD LYS A 53 -8.618 10.238 3.349 1.00 1.15 C ATOM 826 CE LYS A 53 -9.543 10.616 4.511 1.00 1.97 C ATOM 827 NZ LYS A 53 -9.158 11.899 5.134 1.00 2.59 N ATOM 0 H LYS A 53 -4.591 8.678 1.991 1.00 0.50 H new ATOM 0 HA LYS A 53 -5.244 8.221 4.855 1.00 0.47 H new ATOM 0 HB2 LYS A 53 -7.120 8.161 2.469 1.00 0.48 H new ATOM 0 HB3 LYS A 53 -7.526 7.692 4.108 1.00 0.48 H new ATOM 0 HG2 LYS A 53 -7.180 9.958 4.934 1.00 0.61 H new ATOM 0 HG3 LYS A 53 -6.473 10.469 3.414 1.00 0.61 H new ATOM 0 HD2 LYS A 53 -8.519 11.085 2.670 1.00 1.15 H new ATOM 0 HD3 LYS A 53 -9.062 9.422 2.779 1.00 1.15 H new ATOM 0 HE2 LYS A 53 -10.569 10.683 4.150 1.00 1.97 H new ATOM 0 HE3 LYS A 53 -9.520 9.827 5.263 1.00 1.97 H new ATOM 0 HZ1 LYS A 53 -9.210 11.812 6.169 1.00 2.59 H new ATOM 0 HZ2 LYS A 53 -8.186 12.142 4.856 1.00 2.59 H new ATOM 0 HZ3 LYS A 53 -9.806 12.648 4.816 1.00 2.59 H new ATOM 841 N CYS A 54 -5.756 5.669 4.151 1.00 0.47 N ATOM 842 CA CYS A 54 -5.605 4.281 3.770 1.00 0.44 C ATOM 843 C CYS A 54 -6.524 4.059 2.561 1.00 0.39 C ATOM 844 O CYS A 54 -7.674 4.488 2.611 1.00 0.43 O ATOM 845 CB CYS A 54 -6.042 3.444 4.961 1.00 0.55 C ATOM 846 SG CYS A 54 -5.680 1.691 4.668 1.00 0.71 S ATOM 0 H CYS A 54 -6.398 5.849 4.923 1.00 0.47 H new ATOM 0 HA CYS A 54 -4.584 4.009 3.503 1.00 0.44 H new ATOM 0 HB2 CYS A 54 -5.527 3.783 5.860 1.00 0.55 H new ATOM 0 HB3 CYS A 54 -7.110 3.577 5.135 1.00 0.55 H new ATOM 0 HG CYS A 54 -6.043 0.994 5.703 1.00 0.71 H new ATOM 851 N PRO A 55 -6.090 3.379 1.492 1.00 0.39 N ATOM 852 CA PRO A 55 -6.954 3.056 0.369 1.00 0.42 C ATOM 853 C PRO A 55 -8.014 2.038 0.792 1.00 0.47 C ATOM 854 O PRO A 55 -9.117 2.044 0.257 1.00 0.61 O ATOM 855 CB PRO A 55 -6.022 2.479 -0.701 1.00 0.43 C ATOM 856 CG PRO A 55 -4.891 1.865 0.104 1.00 0.48 C ATOM 857 CD PRO A 55 -4.784 2.779 1.319 1.00 0.39 C ATOM 0 HA PRO A 55 -7.495 3.926 -0.003 1.00 0.42 H new ATOM 0 HB2 PRO A 55 -6.528 1.733 -1.314 1.00 0.43 H new ATOM 0 HB3 PRO A 55 -5.659 3.254 -1.376 1.00 0.43 H new ATOM 0 HG2 PRO A 55 -5.115 0.838 0.392 1.00 0.48 H new ATOM 0 HG3 PRO A 55 -3.961 1.841 -0.464 1.00 0.48 H new ATOM 0 HD2 PRO A 55 -4.495 2.215 2.206 1.00 0.39 H new ATOM 0 HD3 PRO A 55 -4.022 3.543 1.165 1.00 0.39 H new ATOM 865 N ILE A 56 -7.668 1.145 1.724 1.00 0.44 N ATOM 866 CA ILE A 56 -8.546 0.070 2.161 1.00 0.52 C ATOM 867 C ILE A 56 -9.477 0.612 3.240 1.00 0.61 C ATOM 868 O ILE A 56 -10.680 0.725 3.030 1.00 0.72 O ATOM 869 CB ILE A 56 -7.714 -1.131 2.627 1.00 0.52 C ATOM 870 CG1 ILE A 56 -7.040 -1.742 1.387 1.00 0.61 C ATOM 871 CG2 ILE A 56 -8.584 -2.204 3.300 1.00 0.56 C ATOM 872 CD1 ILE A 56 -5.737 -2.421 1.780 1.00 0.80 C ATOM 0 H ILE A 56 -6.764 1.153 2.196 1.00 0.44 H new ATOM 0 HA ILE A 56 -9.165 -0.290 1.339 1.00 0.52 H new ATOM 0 HB ILE A 56 -6.983 -0.790 3.360 1.00 0.52 H new ATOM 0 HG12 ILE A 56 -7.709 -2.465 0.919 1.00 0.61 H new ATOM 0 HG13 ILE A 56 -6.845 -0.964 0.649 1.00 0.61 H new ATOM 0 HG21 ILE A 56 -7.956 -3.037 3.615 1.00 0.56 H new ATOM 0 HG22 ILE A 56 -9.082 -1.776 4.170 1.00 0.56 H new ATOM 0 HG23 ILE A 56 -9.333 -2.561 2.593 1.00 0.56 H new ATOM 0 HD11 ILE A 56 -5.269 -2.850 0.894 1.00 0.80 H new ATOM 0 HD12 ILE A 56 -5.065 -1.688 2.227 1.00 0.80 H new ATOM 0 HD13 ILE A 56 -5.942 -3.212 2.501 1.00 0.80 H new ATOM 884 N CYS A 57 -8.922 0.937 4.411 1.00 0.61 N ATOM 885 CA CYS A 57 -9.723 1.323 5.560 1.00 0.71 C ATOM 886 C CYS A 57 -10.223 2.776 5.441 1.00 0.58 C ATOM 887 O CYS A 57 -11.119 3.164 6.182 1.00 0.61 O ATOM 888 CB CYS A 57 -8.945 1.019 6.857 1.00 0.88 C ATOM 889 SG CYS A 57 -7.243 1.673 6.938 1.00 0.76 S ATOM 0 H CYS A 57 -7.916 0.938 4.581 1.00 0.61 H new ATOM 0 HA CYS A 57 -10.634 0.725 5.594 1.00 0.71 H new ATOM 0 HB2 CYS A 57 -9.509 1.422 7.699 1.00 0.88 H new ATOM 0 HB3 CYS A 57 -8.905 -0.062 6.989 1.00 0.88 H new ATOM 0 HG CYS A 57 -6.756 1.765 5.736 1.00 0.76 H new ATOM 894 N ARG A 58 -9.719 3.566 4.480 1.00 0.52 N ATOM 895 CA ARG A 58 -10.294 4.854 4.076 1.00 0.52 C ATOM 896 C ARG A 58 -10.171 5.928 5.158 1.00 0.59 C ATOM 897 O ARG A 58 -10.943 6.882 5.159 1.00 0.72 O ATOM 898 CB ARG A 58 -11.746 4.628 3.599 1.00 0.56 C ATOM 899 CG ARG A 58 -12.140 5.443 2.359 1.00 0.66 C ATOM 900 CD ARG A 58 -12.086 6.957 2.585 1.00 1.60 C ATOM 901 NE ARG A 58 -12.716 7.703 1.484 1.00 2.09 N ATOM 902 CZ ARG A 58 -12.204 7.901 0.262 1.00 2.32 C ATOM 903 NH1 ARG A 58 -11.008 7.404 -0.057 1.00 3.10 N ATOM 904 NH2 ARG A 58 -12.895 8.600 -0.640 1.00 2.74 N ATOM 0 H ARG A 58 -8.882 3.320 3.952 1.00 0.52 H new ATOM 0 HA ARG A 58 -9.716 5.252 3.242 1.00 0.52 H new ATOM 0 HB2 ARG A 58 -11.883 3.569 3.381 1.00 0.56 H new ATOM 0 HB3 ARG A 58 -12.426 4.877 4.414 1.00 0.56 H new ATOM 0 HG2 ARG A 58 -11.475 5.182 1.535 1.00 0.66 H new ATOM 0 HG3 ARG A 58 -13.149 5.164 2.055 1.00 0.66 H new ATOM 0 HD2 ARG A 58 -12.587 7.202 3.522 1.00 1.60 H new ATOM 0 HD3 ARG A 58 -11.047 7.271 2.688 1.00 1.60 H new ATOM 0 HE ARG A 58 -13.633 8.109 1.670 1.00 2.09 H new ATOM 0 HH11 ARG A 58 -10.478 6.870 0.631 1.00 3.10 H new ATOM 0 HH12 ARG A 58 -10.624 7.558 -0.989 1.00 3.10 H new ATOM 0 HH21 ARG A 58 -13.810 8.981 -0.398 1.00 2.74 H new ATOM 0 HH22 ARG A 58 -12.509 8.753 -1.572 1.00 2.74 H new ATOM 918 N VAL A 59 -9.156 5.855 6.020 1.00 0.55 N ATOM 919 CA VAL A 59 -8.942 6.866 7.047 1.00 0.61 C ATOM 920 C VAL A 59 -7.516 7.354 7.012 1.00 0.59 C ATOM 921 O VAL A 59 -6.620 6.641 6.580 1.00 0.56 O ATOM 922 CB VAL A 59 -9.258 6.332 8.442 1.00 0.70 C ATOM 923 CG1 VAL A 59 -10.549 5.532 8.416 1.00 0.74 C ATOM 924 CG2 VAL A 59 -8.145 5.471 9.037 1.00 0.75 C ATOM 0 H VAL A 59 -8.469 5.102 6.024 1.00 0.55 H new ATOM 0 HA VAL A 59 -9.621 7.692 6.834 1.00 0.61 H new ATOM 0 HB VAL A 59 -9.359 7.208 9.083 1.00 0.70 H new ATOM 0 HG11 VAL A 59 -10.764 5.156 9.416 1.00 0.74 H new ATOM 0 HG12 VAL A 59 -11.367 6.172 8.085 1.00 0.74 H new ATOM 0 HG13 VAL A 59 -10.443 4.693 7.728 1.00 0.74 H new ATOM 0 HG21 VAL A 59 -8.441 5.128 10.028 1.00 0.75 H new ATOM 0 HG22 VAL A 59 -7.967 4.610 8.393 1.00 0.75 H new ATOM 0 HG23 VAL A 59 -7.231 6.060 9.115 1.00 0.75 H new ATOM 934 N ASP A 60 -7.280 8.559 7.497 1.00 0.63 N ATOM 935 CA ASP A 60 -5.949 9.087 7.560 1.00 0.65 C ATOM 936 C ASP A 60 -5.172 8.231 8.538 1.00 0.69 C ATOM 937 O ASP A 60 -5.646 7.980 9.642 1.00 0.85 O ATOM 938 CB ASP A 60 -5.957 10.555 8.001 1.00 0.73 C ATOM 939 CG ASP A 60 -6.988 11.385 7.240 1.00 0.73 C ATOM 940 OD1 ASP A 60 -8.203 11.211 7.497 1.00 2.13 O ATOM 941 OD2 ASP A 60 -6.604 12.119 6.302 1.00 1.42 O ATOM 0 H ASP A 60 -8.003 9.185 7.852 1.00 0.63 H new ATOM 0 HA ASP A 60 -5.483 9.060 6.575 1.00 0.65 H new ATOM 0 HB2 ASP A 60 -6.167 10.610 9.069 1.00 0.73 H new ATOM 0 HB3 ASP A 60 -4.966 10.983 7.849 1.00 0.73 H new ATOM 946 N ILE A 61 -3.994 7.769 8.123 1.00 0.59 N ATOM 947 CA ILE A 61 -3.159 6.887 8.910 1.00 0.66 C ATOM 948 C ILE A 61 -2.927 7.434 10.323 1.00 0.88 C ATOM 949 O ILE A 61 -2.777 6.656 11.259 1.00 0.97 O ATOM 950 CB ILE A 61 -1.862 6.624 8.144 1.00 0.61 C ATOM 951 CG1 ILE A 61 -2.181 6.110 6.728 1.00 0.55 C ATOM 952 CG2 ILE A 61 -1.037 5.576 8.877 1.00 0.68 C ATOM 953 CD1 ILE A 61 -1.879 7.186 5.689 1.00 0.60 C ATOM 0 H ILE A 61 -3.594 8.005 7.215 1.00 0.59 H new ATOM 0 HA ILE A 61 -3.666 5.934 9.058 1.00 0.66 H new ATOM 0 HB ILE A 61 -1.300 7.555 8.075 1.00 0.61 H new ATOM 0 HG12 ILE A 61 -1.592 5.217 6.517 1.00 0.55 H new ATOM 0 HG13 ILE A 61 -3.230 5.821 6.667 1.00 0.55 H new ATOM 0 HG21 ILE A 61 -0.113 5.391 8.328 1.00 0.68 H new ATOM 0 HG22 ILE A 61 -0.799 5.935 9.878 1.00 0.68 H new ATOM 0 HG23 ILE A 61 -1.607 4.650 8.950 1.00 0.68 H new ATOM 0 HD11 ILE A 61 -2.110 6.806 4.694 1.00 0.60 H new ATOM 0 HD12 ILE A 61 -2.487 8.068 5.891 1.00 0.60 H new ATOM 0 HD13 ILE A 61 -0.824 7.454 5.739 1.00 0.60 H new