USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=12 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 163:sc= 1.48 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.0263 K(o=-6.5,f=-9.7) USER MOD Set 1.3: A 54 CYS SG : rot -174:sc= -2.45! USER MOD Set 1.4: A 57 CYS SG : rot -147:sc= -5.53! USER MOD Set 2.1: A 17 CYS SG : rot 25:sc= 0.735 USER MOD Set 2.2: A 20 CYS SG : rot 91:sc= -6.03! USER MOD Set 2.3: A 40 HIS : no HD1:sc= -0.816 X(o=-13,f=-14) USER MOD Set 2.4: A 43 CYS SG : rot -112:sc= -7.22! USER MOD Set 3.1: A 16 LYS NZ :NH3+ -179:sc= 0.608 (180deg=0) USER MOD Set 3.2: A 18 THR OG1 : rot 180:sc= 0.542 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl -163:sc= -0.0585 (180deg=-0.422) USER MOD Single : A 41 GLN : amide:sc= -0.523 K(o=-0.52,f=-6!) USER MOD Single : A 46 GLN : amide:sc= -0.0839 K(o=-0.084,f=-0.91) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -3.19 K(o=-3.2,f=-5!) USER MOD Single : A 52 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.0993) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.319 -7.887 4.150 1.00 0.56 N ATOM 186 CA GLU A 14 -0.716 -7.900 2.834 1.00 0.61 C ATOM 187 C GLU A 14 -1.641 -8.688 1.910 1.00 0.78 C ATOM 188 O GLU A 14 -2.054 -9.802 2.230 1.00 1.30 O ATOM 189 CB GLU A 14 0.707 -8.475 2.850 1.00 0.98 C ATOM 190 CG GLU A 14 0.839 -9.955 3.238 1.00 1.80 C ATOM 191 CD GLU A 14 2.307 -10.395 3.310 1.00 2.55 C ATOM 192 OE1 GLU A 14 3.146 -9.745 2.646 1.00 2.94 O ATOM 193 OE2 GLU A 14 2.570 -11.405 4.001 1.00 3.59 O ATOM 0 HA GLU A 14 -0.606 -6.879 2.470 1.00 0.61 H new ATOM 0 HB2 GLU A 14 1.141 -8.341 1.859 1.00 0.98 H new ATOM 0 HB3 GLU A 14 1.307 -7.885 3.543 1.00 0.98 H new ATOM 0 HG2 GLU A 14 0.362 -10.122 4.204 1.00 1.80 H new ATOM 0 HG3 GLU A 14 0.310 -10.570 2.510 1.00 1.80 H new ATOM 200 N GLU A 15 -2.025 -8.103 0.780 1.00 0.92 N ATOM 201 CA GLU A 15 -2.913 -8.749 -0.162 1.00 1.05 C ATOM 202 C GLU A 15 -2.660 -8.120 -1.534 1.00 1.11 C ATOM 203 O GLU A 15 -1.705 -7.360 -1.712 1.00 2.32 O ATOM 204 CB GLU A 15 -4.370 -8.605 0.339 1.00 1.37 C ATOM 205 CG GLU A 15 -5.243 -9.854 0.117 1.00 1.65 C ATOM 206 CD GLU A 15 -6.141 -9.750 -1.116 1.00 2.66 C ATOM 207 OE1 GLU A 15 -7.199 -9.092 -1.021 1.00 3.31 O ATOM 208 OE2 GLU A 15 -5.727 -10.300 -2.162 1.00 3.61 O ATOM 0 H GLU A 15 -1.726 -7.169 0.498 1.00 0.92 H new ATOM 0 HA GLU A 15 -2.730 -9.820 -0.250 1.00 1.05 H new ATOM 0 HB2 GLU A 15 -4.354 -8.372 1.404 1.00 1.37 H new ATOM 0 HB3 GLU A 15 -4.833 -7.758 -0.166 1.00 1.37 H new ATOM 0 HG2 GLU A 15 -4.598 -10.727 0.016 1.00 1.65 H new ATOM 0 HG3 GLU A 15 -5.864 -10.017 0.998 1.00 1.65 H new ATOM 215 N LYS A 16 -3.511 -8.438 -2.505 1.00 0.80 N ATOM 216 CA LYS A 16 -3.585 -7.820 -3.817 1.00 0.75 C ATOM 217 C LYS A 16 -3.343 -6.312 -3.720 1.00 0.61 C ATOM 218 O LYS A 16 -4.037 -5.616 -2.979 1.00 0.76 O ATOM 219 CB LYS A 16 -4.968 -8.192 -4.381 1.00 0.98 C ATOM 220 CG LYS A 16 -5.404 -7.435 -5.639 1.00 2.11 C ATOM 221 CD LYS A 16 -6.367 -6.303 -5.267 1.00 3.41 C ATOM 222 CE LYS A 16 -6.825 -5.566 -6.522 1.00 5.02 C ATOM 223 NZ LYS A 16 -7.597 -4.360 -6.164 1.00 6.28 N ATOM 0 H LYS A 16 -4.205 -9.176 -2.387 1.00 0.80 H new ATOM 0 HA LYS A 16 -2.809 -8.178 -4.493 1.00 0.75 H new ATOM 0 HB2 LYS A 16 -4.973 -9.259 -4.603 1.00 0.98 H new ATOM 0 HB3 LYS A 16 -5.713 -8.024 -3.603 1.00 0.98 H new ATOM 0 HG2 LYS A 16 -4.531 -7.027 -6.148 1.00 2.11 H new ATOM 0 HG3 LYS A 16 -5.888 -8.120 -6.335 1.00 2.11 H new ATOM 0 HD2 LYS A 16 -7.230 -6.709 -4.740 1.00 3.41 H new ATOM 0 HD3 LYS A 16 -5.876 -5.607 -4.587 1.00 3.41 H new ATOM 0 HE2 LYS A 16 -5.959 -5.285 -7.122 1.00 5.02 H new ATOM 0 HE3 LYS A 16 -7.437 -6.227 -7.136 1.00 5.02 H new ATOM 0 HZ1 LYS A 16 -7.915 -3.881 -7.031 1.00 6.28 H new ATOM 0 HZ2 LYS A 16 -8.425 -4.633 -5.596 1.00 6.28 H new ATOM 0 HZ3 LYS A 16 -6.997 -3.715 -5.612 1.00 6.28 H new ATOM 237 N CYS A 17 -2.363 -5.794 -4.470 1.00 0.45 N ATOM 238 CA CYS A 17 -2.104 -4.377 -4.492 1.00 0.36 C ATOM 239 C CYS A 17 -3.344 -3.703 -5.081 1.00 0.35 C ATOM 240 O CYS A 17 -4.038 -4.229 -5.953 1.00 0.50 O ATOM 241 CB CYS A 17 -0.828 -4.055 -5.291 1.00 0.34 C ATOM 242 SG CYS A 17 -0.072 -2.449 -4.881 1.00 0.36 S ATOM 0 H CYS A 17 -1.745 -6.347 -5.064 1.00 0.45 H new ATOM 0 HA CYS A 17 -1.921 -3.999 -3.486 1.00 0.36 H new ATOM 0 HB2 CYS A 17 -0.096 -4.843 -5.117 1.00 0.34 H new ATOM 0 HB3 CYS A 17 -1.066 -4.070 -6.355 1.00 0.34 H new ATOM 0 HG CYS A 17 -0.412 -2.105 -3.674 1.00 0.36 H new ATOM 247 N THR A 18 -3.636 -2.506 -4.599 1.00 0.31 N ATOM 248 CA THR A 18 -4.791 -1.773 -5.085 1.00 0.35 C ATOM 249 C THR A 18 -4.384 -0.417 -5.618 1.00 0.32 C ATOM 250 O THR A 18 -5.109 0.149 -6.427 1.00 0.44 O ATOM 251 CB THR A 18 -5.918 -1.802 -4.057 1.00 0.54 C ATOM 252 OG1 THR A 18 -7.154 -1.962 -4.728 1.00 1.71 O ATOM 253 CG2 THR A 18 -5.962 -0.548 -3.203 1.00 1.13 C ATOM 0 H THR A 18 -3.095 -2.026 -3.879 1.00 0.31 H new ATOM 0 HA THR A 18 -5.223 -2.267 -5.955 1.00 0.35 H new ATOM 0 HB THR A 18 -5.731 -2.641 -3.387 1.00 0.54 H new ATOM 0 HG1 THR A 18 -7.882 -1.983 -4.072 1.00 1.71 H new ATOM 0 HG21 THR A 18 -6.782 -0.622 -2.489 1.00 1.13 H new ATOM 0 HG22 THR A 18 -5.021 -0.442 -2.664 1.00 1.13 H new ATOM 0 HG23 THR A 18 -6.115 0.322 -3.842 1.00 1.13 H new ATOM 261 N ILE A 19 -3.193 0.064 -5.264 1.00 0.27 N ATOM 262 CA ILE A 19 -2.600 1.180 -5.957 1.00 0.33 C ATOM 263 C ILE A 19 -2.218 0.726 -7.364 1.00 0.36 C ATOM 264 O ILE A 19 -2.470 1.441 -8.327 1.00 0.45 O ATOM 265 CB ILE A 19 -1.416 1.678 -5.125 1.00 0.36 C ATOM 266 CG1 ILE A 19 -1.926 2.282 -3.803 1.00 0.38 C ATOM 267 CG2 ILE A 19 -0.610 2.732 -5.867 1.00 0.47 C ATOM 268 CD1 ILE A 19 -1.954 1.270 -2.663 1.00 0.29 C ATOM 0 H ILE A 19 -2.629 -0.309 -4.500 1.00 0.27 H new ATOM 0 HA ILE A 19 -3.288 2.018 -6.073 1.00 0.33 H new ATOM 0 HB ILE A 19 -0.769 0.823 -4.930 1.00 0.36 H new ATOM 0 HG12 ILE A 19 -1.289 3.121 -3.523 1.00 0.38 H new ATOM 0 HG13 ILE A 19 -2.929 2.680 -3.954 1.00 0.38 H new ATOM 0 HG21 ILE A 19 0.221 3.060 -5.243 1.00 0.47 H new ATOM 0 HG22 ILE A 19 -0.223 2.308 -6.794 1.00 0.47 H new ATOM 0 HG23 ILE A 19 -1.250 3.584 -6.097 1.00 0.47 H new ATOM 0 HD11 ILE A 19 -2.322 1.752 -1.757 1.00 0.29 H new ATOM 0 HD12 ILE A 19 -2.613 0.443 -2.927 1.00 0.29 H new ATOM 0 HD13 ILE A 19 -0.947 0.890 -2.489 1.00 0.29 H new ATOM 280 N CYS A 20 -1.675 -0.490 -7.500 1.00 0.35 N ATOM 281 CA CYS A 20 -1.360 -1.027 -8.820 1.00 0.44 C ATOM 282 C CYS A 20 -2.586 -1.708 -9.452 1.00 0.33 C ATOM 283 O CYS A 20 -2.430 -2.435 -10.429 1.00 0.42 O ATOM 284 CB CYS A 20 -0.218 -2.043 -8.719 1.00 0.63 C ATOM 285 SG CYS A 20 1.279 -1.308 -7.997 1.00 0.91 S ATOM 0 H CYS A 20 -1.449 -1.109 -6.722 1.00 0.35 H new ATOM 0 HA CYS A 20 -1.058 -0.192 -9.453 1.00 0.44 H new ATOM 0 HB2 CYS A 20 -0.537 -2.889 -8.110 1.00 0.63 H new ATOM 0 HB3 CYS A 20 0.011 -2.432 -9.711 1.00 0.63 H new ATOM 0 HG CYS A 20 1.266 -1.476 -6.708 1.00 0.91 H new ATOM 290 N LEU A 21 -3.788 -1.524 -8.885 1.00 0.29 N ATOM 291 CA LEU A 21 -5.026 -2.203 -9.277 1.00 0.38 C ATOM 292 C LEU A 21 -4.854 -3.688 -9.644 1.00 0.48 C ATOM 293 O LEU A 21 -5.558 -4.221 -10.499 1.00 0.78 O ATOM 294 CB LEU A 21 -5.764 -1.396 -10.352 1.00 0.47 C ATOM 295 CG LEU A 21 -6.918 -0.580 -9.758 1.00 0.54 C ATOM 296 CD1 LEU A 21 -6.462 0.834 -9.404 1.00 0.71 C ATOM 297 CD2 LEU A 21 -8.077 -0.497 -10.755 1.00 0.81 C ATOM 0 H LEU A 21 -3.926 -0.873 -8.112 1.00 0.29 H new ATOM 0 HA LEU A 21 -5.655 -2.236 -8.388 1.00 0.38 H new ATOM 0 HB2 LEU A 21 -5.063 -0.726 -10.849 1.00 0.47 H new ATOM 0 HB3 LEU A 21 -6.152 -2.073 -11.113 1.00 0.47 H new ATOM 0 HG LEU A 21 -7.249 -1.084 -8.850 1.00 0.54 H new ATOM 0 HD11 LEU A 21 -7.299 1.392 -8.985 1.00 0.71 H new ATOM 0 HD12 LEU A 21 -5.656 0.784 -8.672 1.00 0.71 H new ATOM 0 HD13 LEU A 21 -6.105 1.337 -10.303 1.00 0.71 H new ATOM 0 HD21 LEU A 21 -8.890 0.085 -10.321 1.00 0.81 H new ATOM 0 HD22 LEU A 21 -7.735 -0.015 -11.671 1.00 0.81 H new ATOM 0 HD23 LEU A 21 -8.432 -1.502 -10.984 1.00 0.81 H new ATOM 309 N SER A 22 -3.957 -4.398 -8.966 1.00 0.46 N ATOM 310 CA SER A 22 -3.600 -5.751 -9.368 1.00 0.53 C ATOM 311 C SER A 22 -2.814 -6.449 -8.264 1.00 0.47 C ATOM 312 O SER A 22 -2.297 -5.804 -7.359 1.00 0.39 O ATOM 313 CB SER A 22 -2.761 -5.700 -10.648 1.00 0.63 C ATOM 314 OG SER A 22 -2.712 -6.989 -11.227 1.00 1.49 O ATOM 0 H SER A 22 -3.466 -4.059 -8.139 1.00 0.46 H new ATOM 0 HA SER A 22 -4.514 -6.315 -9.552 1.00 0.53 H new ATOM 0 HB2 SER A 22 -3.194 -4.989 -11.352 1.00 0.63 H new ATOM 0 HB3 SER A 22 -1.753 -5.352 -10.422 1.00 0.63 H new ATOM 0 HG SER A 22 -2.177 -6.959 -12.048 1.00 1.49 H new ATOM 320 N ILE A 23 -2.718 -7.775 -8.328 1.00 0.59 N ATOM 321 CA ILE A 23 -1.976 -8.562 -7.368 1.00 0.59 C ATOM 322 C ILE A 23 -0.535 -8.070 -7.219 1.00 0.56 C ATOM 323 O ILE A 23 0.060 -7.528 -8.149 1.00 0.55 O ATOM 324 CB ILE A 23 -2.103 -10.058 -7.672 1.00 0.70 C ATOM 325 CG1 ILE A 23 -1.773 -10.486 -9.110 1.00 0.74 C ATOM 326 CG2 ILE A 23 -3.529 -10.512 -7.349 1.00 0.82 C ATOM 327 CD1 ILE A 23 -0.293 -10.796 -9.248 1.00 1.96 C ATOM 0 H ILE A 23 -3.161 -8.332 -9.059 1.00 0.59 H new ATOM 0 HA ILE A 23 -2.421 -8.419 -6.383 1.00 0.59 H new ATOM 0 HB ILE A 23 -1.349 -10.535 -7.046 1.00 0.70 H new ATOM 0 HG12 ILE A 23 -2.361 -11.364 -9.378 1.00 0.74 H new ATOM 0 HG13 ILE A 23 -2.050 -9.693 -9.804 1.00 0.74 H new ATOM 0 HG21 ILE A 23 -3.629 -11.576 -7.562 1.00 0.82 H new ATOM 0 HG22 ILE A 23 -3.738 -10.332 -6.294 1.00 0.82 H new ATOM 0 HG23 ILE A 23 -4.237 -9.951 -7.960 1.00 0.82 H new ATOM 0 HD11 ILE A 23 -0.078 -11.097 -10.273 1.00 1.96 H new ATOM 0 HD12 ILE A 23 0.289 -9.908 -9.001 1.00 1.96 H new ATOM 0 HD13 ILE A 23 -0.026 -11.605 -8.569 1.00 1.96 H new ATOM 339 N LEU A 24 0.013 -8.230 -6.012 1.00 0.57 N ATOM 340 CA LEU A 24 1.413 -7.991 -5.752 1.00 0.59 C ATOM 341 C LEU A 24 2.262 -8.952 -6.568 1.00 0.69 C ATOM 342 O LEU A 24 1.806 -10.006 -7.002 1.00 0.78 O ATOM 343 CB LEU A 24 1.705 -8.183 -4.255 1.00 0.64 C ATOM 344 CG LEU A 24 1.547 -6.902 -3.435 1.00 0.46 C ATOM 345 CD1 LEU A 24 1.834 -7.172 -1.958 1.00 0.52 C ATOM 346 CD2 LEU A 24 2.507 -5.814 -3.914 1.00 0.55 C ATOM 0 H LEU A 24 -0.514 -8.531 -5.192 1.00 0.57 H new ATOM 0 HA LEU A 24 1.658 -6.968 -6.037 1.00 0.59 H new ATOM 0 HB2 LEU A 24 1.035 -8.945 -3.857 1.00 0.64 H new ATOM 0 HB3 LEU A 24 2.721 -8.558 -4.136 1.00 0.64 H new ATOM 0 HG LEU A 24 0.519 -6.564 -3.565 1.00 0.46 H new ATOM 0 HD11 LEU A 24 1.717 -6.249 -1.390 1.00 0.52 H new ATOM 0 HD12 LEU A 24 1.136 -7.920 -1.583 1.00 0.52 H new ATOM 0 HD13 LEU A 24 2.854 -7.539 -1.847 1.00 0.52 H new ATOM 0 HD21 LEU A 24 2.370 -4.916 -3.311 1.00 0.55 H new ATOM 0 HD22 LEU A 24 3.534 -6.165 -3.814 1.00 0.55 H new ATOM 0 HD23 LEU A 24 2.303 -5.583 -4.960 1.00 0.55 H new ATOM 410 N ASP A 29 11.490 -4.771 -3.011 1.00 0.40 N ATOM 411 CA ASP A 29 11.117 -4.776 -1.607 1.00 0.38 C ATOM 412 C ASP A 29 9.755 -4.108 -1.440 1.00 0.38 C ATOM 413 O ASP A 29 9.442 -3.097 -2.074 1.00 0.53 O ATOM 414 CB ASP A 29 12.184 -4.073 -0.749 1.00 0.63 C ATOM 415 CG ASP A 29 12.788 -5.032 0.274 1.00 1.19 C ATOM 416 OD1 ASP A 29 11.988 -5.742 0.923 1.00 2.21 O ATOM 417 OD2 ASP A 29 14.032 -5.027 0.410 1.00 2.14 O ATOM 0 HA ASP A 29 11.051 -5.808 -1.263 1.00 0.38 H new ATOM 0 HB2 ASP A 29 12.971 -3.680 -1.392 1.00 0.63 H new ATOM 0 HB3 ASP A 29 11.738 -3.222 -0.235 1.00 0.63 H new ATOM 422 N VAL A 30 8.921 -4.670 -0.571 1.00 0.42 N ATOM 423 CA VAL A 30 7.647 -4.073 -0.234 1.00 0.39 C ATOM 424 C VAL A 30 7.750 -3.236 1.034 1.00 0.39 C ATOM 425 O VAL A 30 8.801 -3.168 1.670 1.00 0.45 O ATOM 426 CB VAL A 30 6.569 -5.139 -0.147 1.00 0.44 C ATOM 427 CG1 VAL A 30 6.227 -5.647 -1.542 1.00 0.54 C ATOM 428 CG2 VAL A 30 6.961 -6.277 0.780 1.00 0.46 C ATOM 0 H VAL A 30 9.113 -5.547 -0.087 1.00 0.42 H new ATOM 0 HA VAL A 30 7.358 -3.388 -1.031 1.00 0.39 H new ATOM 0 HB VAL A 30 5.679 -4.683 0.287 1.00 0.44 H new ATOM 0 HG11 VAL A 30 5.453 -6.411 -1.471 1.00 0.54 H new ATOM 0 HG12 VAL A 30 5.865 -4.819 -2.152 1.00 0.54 H new ATOM 0 HG13 VAL A 30 7.118 -6.074 -2.002 1.00 0.54 H new ATOM 0 HG21 VAL A 30 6.159 -7.015 0.810 1.00 0.46 H new ATOM 0 HG22 VAL A 30 7.873 -6.747 0.413 1.00 0.46 H new ATOM 0 HG23 VAL A 30 7.132 -5.887 1.783 1.00 0.46 H new ATOM 438 N ARG A 31 6.658 -2.570 1.413 1.00 0.40 N ATOM 439 CA ARG A 31 6.640 -1.779 2.632 1.00 0.45 C ATOM 440 C ARG A 31 5.245 -1.724 3.239 1.00 0.60 C ATOM 441 O ARG A 31 4.242 -1.711 2.529 1.00 0.73 O ATOM 442 CB ARG A 31 7.170 -0.372 2.339 1.00 0.41 C ATOM 443 CG ARG A 31 8.174 0.138 3.378 1.00 0.53 C ATOM 444 CD ARG A 31 9.506 -0.602 3.204 1.00 1.42 C ATOM 445 NE ARG A 31 10.580 -0.011 4.015 1.00 1.83 N ATOM 446 CZ ARG A 31 11.886 -0.274 3.857 1.00 2.62 C ATOM 447 NH1 ARG A 31 12.312 -1.023 2.841 1.00 3.44 N ATOM 448 NH2 ARG A 31 12.771 0.216 4.726 1.00 2.91 N ATOM 0 H ARG A 31 5.781 -2.566 0.892 1.00 0.40 H new ATOM 0 HA ARG A 31 7.289 -2.256 3.366 1.00 0.45 H new ATOM 0 HB2 ARG A 31 7.644 -0.369 1.357 1.00 0.41 H new ATOM 0 HB3 ARG A 31 6.329 0.320 2.289 1.00 0.41 H new ATOM 0 HG2 ARG A 31 8.323 1.211 3.260 1.00 0.53 H new ATOM 0 HG3 ARG A 31 7.786 -0.021 4.384 1.00 0.53 H new ATOM 0 HD2 ARG A 31 9.377 -1.648 3.482 1.00 1.42 H new ATOM 0 HD3 ARG A 31 9.795 -0.584 2.153 1.00 1.42 H new ATOM 0 HE ARG A 31 10.314 0.645 4.749 1.00 1.83 H new ATOM 0 HH11 ARG A 31 11.643 -1.404 2.172 1.00 3.44 H new ATOM 0 HH12 ARG A 31 13.308 -1.216 2.732 1.00 3.44 H new ATOM 0 HH21 ARG A 31 12.454 0.789 5.508 1.00 2.91 H new ATOM 0 HH22 ARG A 31 13.765 0.018 4.609 1.00 2.91 H new ATOM 462 N ARG A 32 5.170 -1.667 4.566 1.00 0.69 N ATOM 463 CA ARG A 32 3.907 -1.437 5.240 1.00 0.81 C ATOM 464 C ARG A 32 3.628 0.047 5.290 1.00 0.53 C ATOM 465 O ARG A 32 4.556 0.834 5.461 1.00 0.50 O ATOM 466 CB ARG A 32 3.925 -2.062 6.637 1.00 1.22 C ATOM 467 CG ARG A 32 3.370 -3.470 6.463 1.00 1.51 C ATOM 468 CD ARG A 32 3.614 -4.378 7.658 1.00 1.64 C ATOM 469 NE ARG A 32 4.980 -4.926 7.647 1.00 2.16 N ATOM 470 CZ ARG A 32 6.031 -4.452 8.328 1.00 2.14 C ATOM 471 NH1 ARG A 32 5.854 -3.545 9.290 1.00 2.63 N ATOM 472 NH2 ARG A 32 7.264 -4.878 8.041 1.00 3.41 N ATOM 0 H ARG A 32 5.970 -1.777 5.190 1.00 0.69 H new ATOM 0 HA ARG A 32 3.101 -1.916 4.685 1.00 0.81 H new ATOM 0 HB2 ARG A 32 4.937 -2.087 7.042 1.00 1.22 H new ATOM 0 HB3 ARG A 32 3.317 -1.484 7.333 1.00 1.22 H new ATOM 0 HG2 ARG A 32 2.297 -3.408 6.279 1.00 1.51 H new ATOM 0 HG3 ARG A 32 3.819 -3.921 5.578 1.00 1.51 H new ATOM 0 HD2 ARG A 32 3.452 -3.820 8.580 1.00 1.64 H new ATOM 0 HD3 ARG A 32 2.893 -5.195 7.649 1.00 1.64 H new ATOM 0 HE ARG A 32 5.142 -5.747 7.064 1.00 2.16 H new ATOM 0 HH11 ARG A 32 4.916 -3.210 9.509 1.00 2.63 H new ATOM 0 HH12 ARG A 32 6.657 -3.186 9.807 1.00 2.63 H new ATOM 0 HH21 ARG A 32 7.407 -5.566 7.302 1.00 3.41 H new ATOM 0 HH22 ARG A 32 8.063 -4.515 8.561 1.00 3.41 H new ATOM 486 N LEU A 33 2.357 0.428 5.158 1.00 0.50 N ATOM 487 CA LEU A 33 1.999 1.798 5.487 1.00 0.42 C ATOM 488 C LEU A 33 1.974 1.878 7.012 1.00 0.43 C ATOM 489 O LEU A 33 1.661 0.874 7.655 1.00 0.54 O ATOM 490 CB LEU A 33 0.641 2.232 4.904 1.00 0.55 C ATOM 491 CG LEU A 33 0.293 1.640 3.540 1.00 0.75 C ATOM 492 CD1 LEU A 33 -0.645 0.432 3.669 1.00 1.14 C ATOM 493 CD2 LEU A 33 -0.337 2.699 2.632 1.00 1.12 C ATOM 0 H LEU A 33 1.592 -0.166 4.840 1.00 0.50 H new ATOM 0 HA LEU A 33 2.728 2.478 5.047 1.00 0.42 H new ATOM 0 HB2 LEU A 33 -0.143 1.958 5.610 1.00 0.55 H new ATOM 0 HB3 LEU A 33 0.631 3.319 4.822 1.00 0.55 H new ATOM 0 HG LEU A 33 1.225 1.297 3.090 1.00 0.75 H new ATOM 0 HD11 LEU A 33 -0.870 0.038 2.678 1.00 1.14 H new ATOM 0 HD12 LEU A 33 -0.162 -0.342 4.266 1.00 1.14 H new ATOM 0 HD13 LEU A 33 -1.570 0.740 4.155 1.00 1.14 H new ATOM 0 HD21 LEU A 33 -0.576 2.254 1.666 1.00 1.12 H new ATOM 0 HD22 LEU A 33 -1.249 3.078 3.093 1.00 1.12 H new ATOM 0 HD23 LEU A 33 0.365 3.520 2.489 1.00 1.12 H new ATOM 505 N PRO A 34 2.202 3.057 7.608 1.00 0.55 N ATOM 506 CA PRO A 34 2.130 3.224 9.053 1.00 0.76 C ATOM 507 C PRO A 34 0.763 2.838 9.646 1.00 0.69 C ATOM 508 O PRO A 34 0.644 2.698 10.857 1.00 0.85 O ATOM 509 CB PRO A 34 2.509 4.681 9.345 1.00 1.04 C ATOM 510 CG PRO A 34 2.808 5.344 7.995 1.00 0.90 C ATOM 511 CD PRO A 34 2.564 4.283 6.921 1.00 0.67 C ATOM 0 HA PRO A 34 2.823 2.539 9.541 1.00 0.76 H new ATOM 0 HB2 PRO A 34 1.696 5.196 9.856 1.00 1.04 H new ATOM 0 HB3 PRO A 34 3.379 4.730 10.000 1.00 1.04 H new ATOM 0 HG2 PRO A 34 2.164 6.209 7.838 1.00 0.90 H new ATOM 0 HG3 PRO A 34 3.837 5.702 7.959 1.00 0.90 H new ATOM 0 HD2 PRO A 34 1.768 4.595 6.245 1.00 0.67 H new ATOM 0 HD3 PRO A 34 3.458 4.136 6.315 1.00 0.67 H new ATOM 519 N CYS A 35 -0.259 2.655 8.798 1.00 0.57 N ATOM 520 CA CYS A 35 -1.608 2.248 9.159 1.00 0.63 C ATOM 521 C CYS A 35 -1.592 0.909 9.905 1.00 0.69 C ATOM 522 O CYS A 35 -2.177 0.810 10.980 1.00 1.02 O ATOM 523 CB CYS A 35 -2.419 2.146 7.860 1.00 0.71 C ATOM 524 SG CYS A 35 -4.126 1.603 8.159 1.00 1.20 S ATOM 0 H CYS A 35 -0.153 2.796 7.793 1.00 0.57 H new ATOM 0 HA CYS A 35 -2.060 2.978 9.831 1.00 0.63 H new ATOM 0 HB2 CYS A 35 -2.430 3.116 7.363 1.00 0.71 H new ATOM 0 HB3 CYS A 35 -1.930 1.446 7.182 1.00 0.71 H new ATOM 0 HG CYS A 35 -4.857 1.879 7.120 1.00 1.20 H new ATOM 529 N MET A 36 -1.007 -0.129 9.288 1.00 0.54 N ATOM 530 CA MET A 36 -1.191 -1.549 9.609 1.00 0.65 C ATOM 531 C MET A 36 -1.039 -2.382 8.337 1.00 0.64 C ATOM 532 O MET A 36 -0.357 -3.403 8.324 1.00 0.87 O ATOM 533 CB MET A 36 -2.561 -1.827 10.271 1.00 0.74 C ATOM 534 CG MET A 36 -2.953 -3.305 10.221 1.00 1.62 C ATOM 535 SD MET A 36 -4.479 -3.731 11.098 1.00 2.46 S ATOM 536 CE MET A 36 -3.990 -3.342 12.802 1.00 3.40 C ATOM 0 H MET A 36 -0.360 0.009 8.512 1.00 0.54 H new ATOM 0 HA MET A 36 -0.425 -1.830 10.331 1.00 0.65 H new ATOM 0 HB2 MET A 36 -2.531 -1.498 11.310 1.00 0.74 H new ATOM 0 HB3 MET A 36 -3.328 -1.235 9.771 1.00 0.74 H new ATOM 0 HG2 MET A 36 -3.059 -3.601 9.177 1.00 1.62 H new ATOM 0 HG3 MET A 36 -2.137 -3.895 10.638 1.00 1.62 H new ATOM 0 HE1 MET A 36 -4.682 -3.818 13.497 1.00 3.40 H new ATOM 0 HE2 MET A 36 -2.981 -3.711 12.984 1.00 3.40 H new ATOM 0 HE3 MET A 36 -4.013 -2.262 12.950 1.00 3.40 H new ATOM 546 N HIS A 37 -1.772 -2.001 7.292 1.00 0.51 N ATOM 547 CA HIS A 37 -1.893 -2.736 6.046 1.00 0.53 C ATOM 548 C HIS A 37 -0.577 -2.661 5.235 1.00 0.50 C ATOM 549 O HIS A 37 0.264 -1.804 5.520 1.00 0.72 O ATOM 550 CB HIS A 37 -3.135 -2.145 5.350 1.00 0.59 C ATOM 551 CG HIS A 37 -4.391 -2.186 6.232 1.00 0.80 C ATOM 552 ND1 HIS A 37 -5.266 -1.146 6.624 1.00 0.54 N ATOM 553 CD2 HIS A 37 -4.796 -3.316 6.888 1.00 1.49 C ATOM 554 CE1 HIS A 37 -6.189 -1.713 7.413 1.00 0.93 C ATOM 555 NE2 HIS A 37 -5.944 -3.020 7.579 1.00 1.51 N ATOM 0 H HIS A 37 -2.316 -1.138 7.296 1.00 0.51 H new ATOM 0 HA HIS A 37 -2.039 -3.808 6.180 1.00 0.53 H new ATOM 0 HB2 HIS A 37 -2.930 -1.113 5.067 1.00 0.59 H new ATOM 0 HB3 HIS A 37 -3.326 -2.696 4.429 1.00 0.59 H new ATOM 0 HD2 HIS A 37 -4.299 -4.274 6.866 1.00 1.49 H new ATOM 0 HE1 HIS A 37 -7.021 -1.186 7.857 1.00 0.93 H new ATOM 0 HE2 HIS A 37 -6.508 -3.675 8.120 1.00 1.51 H new ATOM 563 N LEU A 38 -0.364 -3.535 4.234 1.00 0.34 N ATOM 564 CA LEU A 38 0.903 -3.599 3.485 1.00 0.32 C ATOM 565 C LEU A 38 0.670 -3.358 1.994 1.00 0.30 C ATOM 566 O LEU A 38 -0.409 -3.665 1.494 1.00 0.34 O ATOM 567 CB LEU A 38 1.581 -4.954 3.725 1.00 0.32 C ATOM 568 CG LEU A 38 2.920 -5.199 3.003 1.00 0.35 C ATOM 569 CD1 LEU A 38 3.812 -6.187 3.769 1.00 0.89 C ATOM 570 CD2 LEU A 38 2.760 -5.760 1.581 1.00 0.74 C ATOM 0 H LEU A 38 -1.061 -4.212 3.924 1.00 0.34 H new ATOM 0 HA LEU A 38 1.563 -2.810 3.845 1.00 0.32 H new ATOM 0 HB2 LEU A 38 1.748 -5.065 4.796 1.00 0.32 H new ATOM 0 HB3 LEU A 38 0.886 -5.739 3.427 1.00 0.32 H new ATOM 0 HG LEU A 38 3.377 -4.210 2.954 1.00 0.35 H new ATOM 0 HD11 LEU A 38 4.746 -6.331 3.225 1.00 0.89 H new ATOM 0 HD12 LEU A 38 4.027 -5.789 4.761 1.00 0.89 H new ATOM 0 HD13 LEU A 38 3.297 -7.143 3.865 1.00 0.89 H new ATOM 0 HD21 LEU A 38 3.744 -5.907 1.135 1.00 0.74 H new ATOM 0 HD22 LEU A 38 2.235 -6.714 1.623 1.00 0.74 H new ATOM 0 HD23 LEU A 38 2.188 -5.057 0.975 1.00 0.74 H new ATOM 582 N PHE A 39 1.690 -2.860 1.283 1.00 0.27 N ATOM 583 CA PHE A 39 1.694 -2.708 -0.179 1.00 0.27 C ATOM 584 C PHE A 39 3.125 -2.784 -0.726 1.00 0.28 C ATOM 585 O PHE A 39 4.064 -2.991 0.030 1.00 0.34 O ATOM 586 CB PHE A 39 1.044 -1.370 -0.563 1.00 0.25 C ATOM 587 CG PHE A 39 -0.466 -1.420 -0.529 1.00 0.26 C ATOM 588 CD1 PHE A 39 -1.160 -2.306 -1.372 1.00 1.48 C ATOM 589 CD2 PHE A 39 -1.174 -0.640 0.397 1.00 1.37 C ATOM 590 CE1 PHE A 39 -2.561 -2.395 -1.302 1.00 1.49 C ATOM 591 CE2 PHE A 39 -2.569 -0.745 0.483 1.00 1.37 C ATOM 592 CZ PHE A 39 -3.267 -1.593 -0.396 1.00 0.28 C ATOM 0 H PHE A 39 2.557 -2.544 1.718 1.00 0.27 H new ATOM 0 HA PHE A 39 1.119 -3.522 -0.619 1.00 0.27 H new ATOM 0 HB2 PHE A 39 1.392 -0.594 0.118 1.00 0.25 H new ATOM 0 HB3 PHE A 39 1.371 -1.087 -1.563 1.00 0.25 H new ATOM 0 HD1 PHE A 39 -0.615 -2.919 -2.075 1.00 1.48 H new ATOM 0 HD2 PHE A 39 -0.644 0.042 1.045 1.00 1.37 H new ATOM 0 HE1 PHE A 39 -3.092 -3.081 -1.946 1.00 1.49 H new ATOM 0 HE2 PHE A 39 -3.108 -0.174 1.225 1.00 1.37 H new ATOM 0 HZ PHE A 39 -4.346 -1.626 -0.372 1.00 0.28 H new ATOM 602 N HIS A 40 3.327 -2.605 -2.038 1.00 0.29 N ATOM 603 CA HIS A 40 4.676 -2.408 -2.569 1.00 0.35 C ATOM 604 C HIS A 40 5.265 -1.150 -1.943 1.00 0.29 C ATOM 605 O HIS A 40 4.550 -0.172 -1.745 1.00 0.24 O ATOM 606 CB HIS A 40 4.677 -2.161 -4.080 1.00 0.46 C ATOM 607 CG HIS A 40 4.423 -3.308 -5.013 1.00 0.46 C ATOM 608 ND1 HIS A 40 3.364 -3.348 -5.923 1.00 0.50 N ATOM 609 CD2 HIS A 40 5.338 -4.273 -5.323 1.00 0.57 C ATOM 610 CE1 HIS A 40 3.670 -4.342 -6.776 1.00 0.65 C ATOM 611 NE2 HIS A 40 4.833 -4.933 -6.423 1.00 0.71 N ATOM 0 H HIS A 40 2.586 -2.593 -2.738 1.00 0.29 H new ATOM 0 HA HIS A 40 5.243 -3.311 -2.343 1.00 0.35 H new ATOM 0 HB2 HIS A 40 3.927 -1.398 -4.287 1.00 0.46 H new ATOM 0 HB3 HIS A 40 5.646 -1.735 -4.341 1.00 0.46 H new ATOM 0 HD2 HIS A 40 6.267 -4.477 -4.811 1.00 0.57 H new ATOM 0 HE1 HIS A 40 3.069 -4.628 -7.626 1.00 0.65 H new ATOM 0 HE2 HIS A 40 5.263 -5.731 -6.890 1.00 0.71 H new ATOM 619 N GLN A 41 6.582 -1.118 -1.744 1.00 0.35 N ATOM 620 CA GLN A 41 7.260 0.082 -1.298 1.00 0.32 C ATOM 621 C GLN A 41 7.105 1.176 -2.337 1.00 0.30 C ATOM 622 O GLN A 41 6.624 2.264 -2.045 1.00 0.28 O ATOM 623 CB GLN A 41 8.746 -0.213 -1.064 1.00 0.40 C ATOM 624 CG GLN A 41 9.489 0.997 -0.487 1.00 0.50 C ATOM 625 CD GLN A 41 10.977 0.696 -0.442 1.00 1.38 C ATOM 626 OE1 GLN A 41 11.447 0.010 0.459 1.00 3.07 O ATOM 627 NE2 GLN A 41 11.732 1.177 -1.420 1.00 1.67 N ATOM 0 H GLN A 41 7.197 -1.919 -1.888 1.00 0.35 H new ATOM 0 HA GLN A 41 6.815 0.416 -0.361 1.00 0.32 H new ATOM 0 HB2 GLN A 41 8.845 -1.058 -0.382 1.00 0.40 H new ATOM 0 HB3 GLN A 41 9.210 -0.508 -2.006 1.00 0.40 H new ATOM 0 HG2 GLN A 41 9.303 1.879 -1.100 1.00 0.50 H new ATOM 0 HG3 GLN A 41 9.121 1.221 0.514 1.00 0.50 H new ATOM 0 HE21 GLN A 41 11.312 1.745 -2.156 1.00 1.67 H new ATOM 0 HE22 GLN A 41 12.732 0.979 -1.436 1.00 1.67 H new ATOM 636 N VAL A 42 7.505 0.881 -3.570 1.00 0.38 N ATOM 637 CA VAL A 42 7.468 1.878 -4.634 1.00 0.43 C ATOM 638 C VAL A 42 6.048 2.402 -4.845 1.00 0.42 C ATOM 639 O VAL A 42 5.857 3.532 -5.292 1.00 0.48 O ATOM 640 CB VAL A 42 8.110 1.304 -5.908 1.00 0.55 C ATOM 641 CG1 VAL A 42 7.115 0.849 -6.981 1.00 0.59 C ATOM 642 CG2 VAL A 42 9.087 2.320 -6.506 1.00 0.68 C ATOM 0 H VAL A 42 7.856 -0.033 -3.856 1.00 0.38 H new ATOM 0 HA VAL A 42 8.060 2.747 -4.346 1.00 0.43 H new ATOM 0 HB VAL A 42 8.632 0.402 -5.588 1.00 0.55 H new ATOM 0 HG11 VAL A 42 7.660 0.460 -7.841 1.00 0.59 H new ATOM 0 HG12 VAL A 42 6.473 0.068 -6.574 1.00 0.59 H new ATOM 0 HG13 VAL A 42 6.503 1.696 -7.292 1.00 0.59 H new ATOM 0 HG21 VAL A 42 9.537 1.905 -7.408 1.00 0.68 H new ATOM 0 HG22 VAL A 42 8.552 3.236 -6.756 1.00 0.68 H new ATOM 0 HG23 VAL A 42 9.869 2.543 -5.780 1.00 0.68 H new ATOM 652 N CYS A 43 5.048 1.588 -4.498 1.00 0.37 N ATOM 653 CA CYS A 43 3.679 2.059 -4.585 1.00 0.36 C ATOM 654 C CYS A 43 3.384 2.985 -3.421 1.00 0.35 C ATOM 655 O CYS A 43 2.714 3.983 -3.623 1.00 0.43 O ATOM 656 CB CYS A 43 2.699 0.909 -4.455 1.00 0.31 C ATOM 657 SG CYS A 43 2.585 0.009 -6.037 1.00 0.36 S ATOM 0 H CYS A 43 5.161 0.630 -4.165 1.00 0.37 H new ATOM 0 HA CYS A 43 3.570 2.557 -5.548 1.00 0.36 H new ATOM 0 HB2 CYS A 43 3.022 0.232 -3.664 1.00 0.31 H new ATOM 0 HB3 CYS A 43 1.717 1.287 -4.170 1.00 0.31 H new ATOM 0 HG CYS A 43 1.404 0.183 -6.551 1.00 0.36 H new ATOM 662 N VAL A 44 3.796 2.646 -2.198 1.00 0.30 N ATOM 663 CA VAL A 44 3.468 3.433 -1.022 1.00 0.30 C ATOM 664 C VAL A 44 3.932 4.872 -1.232 1.00 0.35 C ATOM 665 O VAL A 44 3.294 5.802 -0.747 1.00 0.38 O ATOM 666 CB VAL A 44 4.069 2.745 0.219 1.00 0.28 C ATOM 667 CG1 VAL A 44 5.355 3.379 0.746 1.00 0.32 C ATOM 668 CG2 VAL A 44 3.034 2.694 1.339 1.00 0.30 C ATOM 0 H VAL A 44 4.363 1.821 -2.002 1.00 0.30 H new ATOM 0 HA VAL A 44 2.392 3.486 -0.856 1.00 0.30 H new ATOM 0 HB VAL A 44 4.343 1.743 -0.112 1.00 0.28 H new ATOM 0 HG11 VAL A 44 5.702 2.826 1.619 1.00 0.32 H new ATOM 0 HG12 VAL A 44 6.120 3.349 -0.030 1.00 0.32 H new ATOM 0 HG13 VAL A 44 5.162 4.415 1.025 1.00 0.32 H new ATOM 0 HG21 VAL A 44 3.467 2.206 2.212 1.00 0.30 H new ATOM 0 HG22 VAL A 44 2.732 3.708 1.602 1.00 0.30 H new ATOM 0 HG23 VAL A 44 2.163 2.131 1.004 1.00 0.30 H new ATOM 678 N ASP A 45 5.017 5.025 -1.991 1.00 0.37 N ATOM 679 CA ASP A 45 5.596 6.308 -2.380 1.00 0.46 C ATOM 680 C ASP A 45 4.679 7.042 -3.355 1.00 0.55 C ATOM 681 O ASP A 45 4.030 8.016 -2.972 1.00 0.60 O ATOM 682 CB ASP A 45 6.981 6.084 -3.000 1.00 0.52 C ATOM 683 CG ASP A 45 7.477 7.347 -3.704 1.00 0.76 C ATOM 684 OD1 ASP A 45 7.761 8.325 -2.982 1.00 1.43 O ATOM 685 OD2 ASP A 45 7.530 7.315 -4.954 1.00 2.03 O ATOM 0 H ASP A 45 5.534 4.229 -2.365 1.00 0.37 H new ATOM 0 HA ASP A 45 5.704 6.930 -1.492 1.00 0.46 H new ATOM 0 HB2 ASP A 45 7.689 5.795 -2.223 1.00 0.52 H new ATOM 0 HB3 ASP A 45 6.936 5.260 -3.712 1.00 0.52 H new ATOM 690 N GLN A 46 4.583 6.580 -4.607 1.00 0.60 N ATOM 691 CA GLN A 46 3.788 7.271 -5.624 1.00 0.72 C ATOM 692 C GLN A 46 2.332 7.445 -5.189 1.00 0.72 C ATOM 693 O GLN A 46 1.630 8.335 -5.656 1.00 0.89 O ATOM 694 CB GLN A 46 3.879 6.547 -6.971 1.00 0.80 C ATOM 695 CG GLN A 46 5.282 6.713 -7.579 1.00 1.45 C ATOM 696 CD GLN A 46 5.260 6.971 -9.087 1.00 1.73 C ATOM 697 OE1 GLN A 46 4.359 7.606 -9.622 1.00 1.79 O ATOM 698 NE2 GLN A 46 6.269 6.508 -9.812 1.00 2.88 N ATOM 0 H GLN A 46 5.045 5.733 -4.938 1.00 0.60 H new ATOM 0 HA GLN A 46 4.208 8.270 -5.744 1.00 0.72 H new ATOM 0 HB2 GLN A 46 3.657 5.488 -6.837 1.00 0.80 H new ATOM 0 HB3 GLN A 46 3.130 6.945 -7.656 1.00 0.80 H new ATOM 0 HG2 GLN A 46 5.790 7.540 -7.083 1.00 1.45 H new ATOM 0 HG3 GLN A 46 5.866 5.814 -7.379 1.00 1.45 H new ATOM 0 HE21 GLN A 46 7.018 5.980 -9.365 1.00 2.88 H new ATOM 0 HE22 GLN A 46 6.296 6.680 -10.817 1.00 2.88 H new ATOM 707 N TRP A 47 1.873 6.605 -4.272 1.00 0.57 N ATOM 708 CA TRP A 47 0.596 6.730 -3.631 1.00 0.58 C ATOM 709 C TRP A 47 0.561 7.933 -2.699 1.00 0.63 C ATOM 710 O TRP A 47 -0.341 8.756 -2.801 1.00 0.63 O ATOM 711 CB TRP A 47 0.313 5.427 -2.891 1.00 0.54 C ATOM 712 CG TRP A 47 -1.042 5.315 -2.303 1.00 0.52 C ATOM 713 CD1 TRP A 47 -1.325 4.875 -1.058 1.00 0.61 C ATOM 714 CD2 TRP A 47 -2.314 5.623 -2.936 1.00 0.48 C ATOM 715 NE1 TRP A 47 -2.685 4.937 -0.867 1.00 0.57 N ATOM 716 CE2 TRP A 47 -3.343 5.343 -2.002 1.00 0.49 C ATOM 717 CE3 TRP A 47 -2.710 6.139 -4.187 1.00 0.50 C ATOM 718 CZ2 TRP A 47 -4.691 5.540 -2.285 1.00 0.52 C ATOM 719 CZ3 TRP A 47 -4.060 6.424 -4.455 1.00 0.59 C ATOM 720 CH2 TRP A 47 -5.059 6.103 -3.518 1.00 0.60 C ATOM 0 H TRP A 47 2.405 5.796 -3.952 1.00 0.57 H new ATOM 0 HA TRP A 47 -0.183 6.903 -4.374 1.00 0.58 H new ATOM 0 HB2 TRP A 47 0.461 4.597 -3.581 1.00 0.54 H new ATOM 0 HB3 TRP A 47 1.048 5.314 -2.094 1.00 0.54 H new ATOM 0 HD1 TRP A 47 -0.603 4.531 -0.333 1.00 0.61 H new ATOM 0 HE1 TRP A 47 -3.149 4.709 0.012 1.00 0.57 H new ATOM 0 HE3 TRP A 47 -1.966 6.318 -4.949 1.00 0.50 H new ATOM 0 HZ2 TRP A 47 -5.446 5.263 -1.564 1.00 0.52 H new ATOM 0 HZ3 TRP A 47 -4.333 6.894 -5.389 1.00 0.59 H new ATOM 0 HH2 TRP A 47 -6.099 6.288 -3.745 1.00 0.60 H new ATOM 731 N LEU A 48 1.484 8.019 -1.743 1.00 0.62 N ATOM 732 CA LEU A 48 1.642 9.137 -0.819 1.00 0.66 C ATOM 733 C LEU A 48 1.796 10.491 -1.516 1.00 0.78 C ATOM 734 O LEU A 48 1.500 11.516 -0.909 1.00 0.96 O ATOM 735 CB LEU A 48 2.815 8.834 0.123 1.00 0.52 C ATOM 736 CG LEU A 48 2.352 8.154 1.421 1.00 0.54 C ATOM 737 CD1 LEU A 48 3.566 7.684 2.220 1.00 0.48 C ATOM 738 CD2 LEU A 48 1.525 9.083 2.321 1.00 0.58 C ATOM 0 H LEU A 48 2.170 7.280 -1.586 1.00 0.62 H new ATOM 0 HA LEU A 48 0.722 9.233 -0.242 1.00 0.66 H new ATOM 0 HB2 LEU A 48 3.532 8.191 -0.387 1.00 0.52 H new ATOM 0 HB3 LEU A 48 3.334 9.761 0.365 1.00 0.52 H new ATOM 0 HG LEU A 48 1.721 7.317 1.122 1.00 0.54 H new ATOM 0 HD11 LEU A 48 3.232 7.203 3.139 1.00 0.48 H new ATOM 0 HD12 LEU A 48 4.140 6.973 1.626 1.00 0.48 H new ATOM 0 HD13 LEU A 48 4.193 8.541 2.466 1.00 0.48 H new ATOM 0 HD21 LEU A 48 1.227 8.546 3.222 1.00 0.58 H new ATOM 0 HD22 LEU A 48 2.124 9.951 2.597 1.00 0.58 H new ATOM 0 HD23 LEU A 48 0.635 9.413 1.784 1.00 0.58 H new ATOM 750 N ILE A 49 2.207 10.530 -2.786 1.00 0.73 N ATOM 751 CA ILE A 49 2.226 11.755 -3.576 1.00 0.79 C ATOM 752 C ILE A 49 0.836 12.415 -3.662 1.00 0.75 C ATOM 753 O ILE A 49 0.736 13.602 -3.966 1.00 1.17 O ATOM 754 CB ILE A 49 2.819 11.439 -4.961 1.00 0.84 C ATOM 755 CG1 ILE A 49 4.275 10.964 -4.877 1.00 1.15 C ATOM 756 CG2 ILE A 49 2.687 12.589 -5.959 1.00 0.97 C ATOM 757 CD1 ILE A 49 5.240 12.086 -4.536 1.00 1.57 C ATOM 0 H ILE A 49 2.536 9.708 -3.293 1.00 0.73 H new ATOM 0 HA ILE A 49 2.859 12.492 -3.082 1.00 0.79 H new ATOM 0 HB ILE A 49 2.213 10.617 -5.343 1.00 0.84 H new ATOM 0 HG12 ILE A 49 4.354 10.181 -4.123 1.00 1.15 H new ATOM 0 HG13 ILE A 49 4.563 10.520 -5.830 1.00 1.15 H new ATOM 0 HG21 ILE A 49 3.126 12.295 -6.912 1.00 0.97 H new ATOM 0 HG22 ILE A 49 1.633 12.827 -6.103 1.00 0.97 H new ATOM 0 HG23 ILE A 49 3.208 13.466 -5.574 1.00 0.97 H new ATOM 0 HD11 ILE A 49 6.255 11.691 -4.490 1.00 1.57 H new ATOM 0 HD12 ILE A 49 5.185 12.859 -5.303 1.00 1.57 H new ATOM 0 HD13 ILE A 49 4.973 12.514 -3.570 1.00 1.57 H new ATOM 769 N THR A 50 -0.261 11.684 -3.445 1.00 0.74 N ATOM 770 CA THR A 50 -1.595 12.225 -3.607 1.00 1.12 C ATOM 771 C THR A 50 -2.527 11.729 -2.492 1.00 0.76 C ATOM 772 O THR A 50 -3.224 12.533 -1.868 1.00 0.79 O ATOM 773 CB THR A 50 -2.011 11.909 -5.048 1.00 1.62 C ATOM 774 OG1 THR A 50 -1.888 13.086 -5.813 1.00 3.53 O ATOM 775 CG2 THR A 50 -3.414 11.340 -5.157 1.00 2.31 C ATOM 0 H THR A 50 -0.240 10.707 -3.154 1.00 0.74 H new ATOM 0 HA THR A 50 -1.646 13.307 -3.485 1.00 1.12 H new ATOM 0 HB THR A 50 -1.350 11.130 -5.428 1.00 1.62 H new ATOM 0 HG1 THR A 50 -2.149 12.903 -6.740 1.00 3.53 H new ATOM 0 HG21 THR A 50 -3.645 11.139 -6.203 1.00 2.31 H new ATOM 0 HG22 THR A 50 -3.476 10.413 -4.587 1.00 2.31 H new ATOM 0 HG23 THR A 50 -4.130 12.059 -4.759 1.00 2.31 H new ATOM 783 N ASN A 51 -2.558 10.421 -2.216 1.00 0.67 N ATOM 784 CA ASN A 51 -3.298 9.899 -1.077 1.00 0.67 C ATOM 785 C ASN A 51 -2.879 10.593 0.219 1.00 0.86 C ATOM 786 O ASN A 51 -1.709 10.904 0.425 1.00 2.13 O ATOM 787 CB ASN A 51 -3.118 8.374 -0.953 1.00 1.63 C ATOM 788 CG ASN A 51 -2.355 7.943 0.303 1.00 4.11 C ATOM 789 OD1 ASN A 51 -2.908 7.924 1.393 1.00 4.91 O ATOM 790 ND2 ASN A 51 -1.083 7.607 0.194 1.00 5.92 N ATOM 0 H ASN A 51 -2.078 9.711 -2.769 1.00 0.67 H new ATOM 0 HA ASN A 51 -4.354 10.107 -1.248 1.00 0.67 H new ATOM 0 HB2 ASN A 51 -4.100 7.900 -0.951 1.00 1.63 H new ATOM 0 HB3 ASN A 51 -2.589 8.007 -1.832 1.00 1.63 H new ATOM 0 HD21 ASN A 51 -0.556 7.330 1.022 1.00 5.92 H new ATOM 0 HD22 ASN A 51 -0.627 7.625 -0.718 1.00 5.92 H new ATOM 797 N LYS A 52 -3.837 10.721 1.136 1.00 0.66 N ATOM 798 CA LYS A 52 -3.557 10.976 2.544 1.00 1.01 C ATOM 799 C LYS A 52 -4.310 9.991 3.445 1.00 0.87 C ATOM 800 O LYS A 52 -4.274 10.131 4.662 1.00 0.91 O ATOM 801 CB LYS A 52 -3.898 12.434 2.884 1.00 1.48 C ATOM 802 CG LYS A 52 -2.778 13.381 2.428 1.00 1.78 C ATOM 803 CD LYS A 52 -3.083 14.836 2.814 1.00 2.46 C ATOM 804 CE LYS A 52 -3.503 15.700 1.619 1.00 3.69 C ATOM 805 NZ LYS A 52 -4.622 15.112 0.851 1.00 4.93 N ATOM 0 H LYS A 52 -4.831 10.650 0.920 1.00 0.66 H new ATOM 0 HA LYS A 52 -2.494 10.821 2.728 1.00 1.01 H new ATOM 0 HB2 LYS A 52 -4.835 12.714 2.402 1.00 1.48 H new ATOM 0 HB3 LYS A 52 -4.050 12.535 3.959 1.00 1.48 H new ATOM 0 HG2 LYS A 52 -1.834 13.074 2.878 1.00 1.78 H new ATOM 0 HG3 LYS A 52 -2.655 13.308 1.347 1.00 1.78 H new ATOM 0 HD2 LYS A 52 -3.877 14.849 3.561 1.00 2.46 H new ATOM 0 HD3 LYS A 52 -2.200 15.275 3.280 1.00 2.46 H new ATOM 0 HE2 LYS A 52 -3.793 16.688 1.975 1.00 3.69 H new ATOM 0 HE3 LYS A 52 -2.648 15.838 0.958 1.00 3.69 H new ATOM 0 HZ1 LYS A 52 -5.019 15.830 0.212 1.00 4.93 H new ATOM 0 HZ2 LYS A 52 -4.274 14.306 0.293 1.00 4.93 H new ATOM 0 HZ3 LYS A 52 -5.360 14.786 1.507 1.00 4.93 H new ATOM 819 N LYS A 53 -5.007 8.999 2.878 1.00 0.77 N ATOM 820 CA LYS A 53 -5.820 8.060 3.615 1.00 0.68 C ATOM 821 C LYS A 53 -5.645 6.683 3.017 1.00 0.69 C ATOM 822 O LYS A 53 -5.320 6.537 1.839 1.00 0.88 O ATOM 823 CB LYS A 53 -7.290 8.462 3.543 1.00 0.72 C ATOM 824 CG LYS A 53 -7.499 9.837 4.177 1.00 0.87 C ATOM 825 CD LYS A 53 -8.922 9.972 4.706 1.00 1.92 C ATOM 826 CE LYS A 53 -9.923 10.261 3.599 1.00 1.83 C ATOM 827 NZ LYS A 53 -9.912 11.704 3.274 1.00 2.05 N ATOM 0 H LYS A 53 -5.013 8.834 1.871 1.00 0.77 H new ATOM 0 HA LYS A 53 -5.508 8.057 4.659 1.00 0.68 H new ATOM 0 HB2 LYS A 53 -7.618 8.480 2.504 1.00 0.72 H new ATOM 0 HB3 LYS A 53 -7.902 7.721 4.057 1.00 0.72 H new ATOM 0 HG2 LYS A 53 -6.788 9.981 4.990 1.00 0.87 H new ATOM 0 HG3 LYS A 53 -7.303 10.617 3.441 1.00 0.87 H new ATOM 0 HD2 LYS A 53 -9.206 9.053 5.219 1.00 1.92 H new ATOM 0 HD3 LYS A 53 -8.959 10.773 5.444 1.00 1.92 H new ATOM 0 HE2 LYS A 53 -9.676 9.678 2.712 1.00 1.83 H new ATOM 0 HE3 LYS A 53 -10.922 9.957 3.912 1.00 1.83 H new ATOM 0 HZ1 LYS A 53 -10.599 11.894 2.516 1.00 2.05 H new ATOM 0 HZ2 LYS A 53 -10.168 12.252 4.120 1.00 2.05 H new ATOM 0 HZ3 LYS A 53 -8.961 11.981 2.957 1.00 2.05 H new ATOM 841 N CYS A 54 -5.892 5.678 3.845 1.00 0.55 N ATOM 842 CA CYS A 54 -5.577 4.306 3.496 1.00 0.44 C ATOM 843 C CYS A 54 -6.433 3.919 2.286 1.00 0.42 C ATOM 844 O CYS A 54 -7.623 4.227 2.269 1.00 0.54 O ATOM 845 CB CYS A 54 -5.934 3.448 4.707 1.00 0.52 C ATOM 846 SG CYS A 54 -5.405 1.721 4.516 1.00 0.64 S ATOM 0 H CYS A 54 -6.312 5.791 4.768 1.00 0.55 H new ATOM 0 HA CYS A 54 -4.526 4.169 3.242 1.00 0.44 H new ATOM 0 HB2 CYS A 54 -5.469 3.871 5.598 1.00 0.52 H new ATOM 0 HB3 CYS A 54 -7.012 3.479 4.865 1.00 0.52 H new ATOM 0 HG CYS A 54 -5.854 1.017 5.513 1.00 0.64 H new ATOM 851 N PRO A 55 -5.885 3.207 1.296 1.00 0.35 N ATOM 852 CA PRO A 55 -6.651 2.751 0.153 1.00 0.44 C ATOM 853 C PRO A 55 -7.562 1.583 0.554 1.00 0.64 C ATOM 854 O PRO A 55 -8.451 1.219 -0.208 1.00 1.05 O ATOM 855 CB PRO A 55 -5.595 2.316 -0.861 1.00 0.47 C ATOM 856 CG PRO A 55 -4.523 1.736 0.039 1.00 0.43 C ATOM 857 CD PRO A 55 -4.545 2.655 1.254 1.00 0.29 C ATOM 0 HA PRO A 55 -7.309 3.520 -0.253 1.00 0.44 H new ATOM 0 HB2 PRO A 55 -5.982 1.578 -1.564 1.00 0.47 H new ATOM 0 HB3 PRO A 55 -5.224 3.154 -1.451 1.00 0.47 H new ATOM 0 HG2 PRO A 55 -4.743 0.704 0.312 1.00 0.43 H new ATOM 0 HG3 PRO A 55 -3.547 1.736 -0.447 1.00 0.43 H new ATOM 0 HD2 PRO A 55 -4.318 2.104 2.167 1.00 0.29 H new ATOM 0 HD3 PRO A 55 -3.798 3.444 1.164 1.00 0.29 H new ATOM 865 N ILE A 56 -7.329 0.980 1.728 1.00 0.45 N ATOM 866 CA ILE A 56 -8.158 -0.081 2.274 1.00 0.54 C ATOM 867 C ILE A 56 -9.131 0.560 3.257 1.00 0.58 C ATOM 868 O ILE A 56 -10.299 0.760 2.945 1.00 0.74 O ATOM 869 CB ILE A 56 -7.293 -1.188 2.896 1.00 0.55 C ATOM 870 CG1 ILE A 56 -6.553 -1.890 1.747 1.00 0.64 C ATOM 871 CG2 ILE A 56 -8.175 -2.207 3.636 1.00 0.64 C ATOM 872 CD1 ILE A 56 -5.348 -2.663 2.265 1.00 0.98 C ATOM 0 H ILE A 56 -6.543 1.227 2.329 1.00 0.45 H new ATOM 0 HA ILE A 56 -8.732 -0.580 1.493 1.00 0.54 H new ATOM 0 HB ILE A 56 -6.593 -0.761 3.614 1.00 0.55 H new ATOM 0 HG12 ILE A 56 -7.233 -2.570 1.234 1.00 0.64 H new ATOM 0 HG13 ILE A 56 -6.228 -1.151 1.014 1.00 0.64 H new ATOM 0 HG21 ILE A 56 -7.547 -2.984 4.071 1.00 0.64 H new ATOM 0 HG22 ILE A 56 -8.728 -1.702 4.428 1.00 0.64 H new ATOM 0 HG23 ILE A 56 -8.877 -2.658 2.934 1.00 0.64 H new ATOM 0 HD11 ILE A 56 -4.842 -3.150 1.431 1.00 0.98 H new ATOM 0 HD12 ILE A 56 -4.659 -1.976 2.756 1.00 0.98 H new ATOM 0 HD13 ILE A 56 -5.679 -3.417 2.979 1.00 0.98 H new ATOM 884 N CYS A 57 -8.644 0.895 4.456 1.00 0.52 N ATOM 885 CA CYS A 57 -9.499 1.303 5.558 1.00 0.64 C ATOM 886 C CYS A 57 -10.071 2.718 5.350 1.00 0.58 C ATOM 887 O CYS A 57 -10.994 3.105 6.059 1.00 0.62 O ATOM 888 CB CYS A 57 -8.730 1.130 6.885 1.00 0.73 C ATOM 889 SG CYS A 57 -7.053 1.855 6.933 1.00 0.64 S ATOM 0 H CYS A 57 -7.649 0.889 4.682 1.00 0.52 H new ATOM 0 HA CYS A 57 -10.377 0.658 5.599 1.00 0.64 H new ATOM 0 HB2 CYS A 57 -9.321 1.575 7.686 1.00 0.73 H new ATOM 0 HB3 CYS A 57 -8.651 0.065 7.101 1.00 0.73 H new ATOM 0 HG CYS A 57 -6.288 1.130 7.694 1.00 0.64 H new ATOM 894 N ARG A 58 -9.585 3.480 4.362 1.00 0.53 N ATOM 895 CA ARG A 58 -10.151 4.767 3.953 1.00 0.50 C ATOM 896 C ARG A 58 -10.018 5.847 5.033 1.00 0.55 C ATOM 897 O ARG A 58 -10.738 6.842 4.988 1.00 0.64 O ATOM 898 CB ARG A 58 -11.601 4.552 3.472 1.00 0.55 C ATOM 899 CG ARG A 58 -11.964 5.346 2.210 1.00 0.59 C ATOM 900 CD ARG A 58 -11.892 6.861 2.418 1.00 1.50 C ATOM 901 NE ARG A 58 -12.507 7.601 1.303 1.00 2.00 N ATOM 902 CZ ARG A 58 -11.984 7.779 0.082 1.00 2.37 C ATOM 903 NH1 ARG A 58 -10.785 7.279 -0.216 1.00 3.25 N ATOM 904 NH2 ARG A 58 -12.667 8.463 -0.838 1.00 2.76 N ATOM 0 H ARG A 58 -8.768 3.210 3.814 1.00 0.53 H new ATOM 0 HA ARG A 58 -9.571 5.157 3.117 1.00 0.50 H new ATOM 0 HB2 ARG A 58 -11.755 3.491 3.278 1.00 0.55 H new ATOM 0 HB3 ARG A 58 -12.284 4.832 4.274 1.00 0.55 H new ATOM 0 HG2 ARG A 58 -11.289 5.063 1.402 1.00 0.59 H new ATOM 0 HG3 ARG A 58 -12.971 5.075 1.894 1.00 0.59 H new ATOM 0 HD2 ARG A 58 -12.395 7.123 3.349 1.00 1.50 H new ATOM 0 HD3 ARG A 58 -10.850 7.163 2.523 1.00 1.50 H new ATOM 0 HE ARG A 58 -13.421 8.019 1.477 1.00 2.00 H new ATOM 0 HH11 ARG A 58 -10.261 6.758 0.487 1.00 3.25 H new ATOM 0 HH12 ARG A 58 -10.392 7.417 -1.147 1.00 3.25 H new ATOM 0 HH21 ARG A 58 -13.584 8.848 -0.611 1.00 2.76 H new ATOM 0 HH22 ARG A 58 -12.272 8.601 -1.768 1.00 2.76 H new ATOM 918 N VAL A 59 -9.049 5.731 5.944 1.00 0.54 N ATOM 919 CA VAL A 59 -8.841 6.719 6.999 1.00 0.61 C ATOM 920 C VAL A 59 -7.442 7.274 6.934 1.00 0.57 C ATOM 921 O VAL A 59 -6.533 6.612 6.445 1.00 0.50 O ATOM 922 CB VAL A 59 -9.079 6.136 8.390 1.00 0.69 C ATOM 923 CG1 VAL A 59 -10.322 5.263 8.376 1.00 0.73 C ATOM 924 CG2 VAL A 59 -7.900 5.332 8.939 1.00 0.68 C ATOM 0 H VAL A 59 -8.391 4.952 5.969 1.00 0.54 H new ATOM 0 HA VAL A 59 -9.567 7.514 6.831 1.00 0.61 H new ATOM 0 HB VAL A 59 -9.208 6.989 9.056 1.00 0.69 H new ATOM 0 HG11 VAL A 59 -10.487 4.849 9.371 1.00 0.73 H new ATOM 0 HG12 VAL A 59 -11.184 5.862 8.084 1.00 0.73 H new ATOM 0 HG13 VAL A 59 -10.187 4.450 7.663 1.00 0.73 H new ATOM 0 HG21 VAL A 59 -8.149 4.952 9.930 1.00 0.68 H new ATOM 0 HG22 VAL A 59 -7.688 4.496 8.273 1.00 0.68 H new ATOM 0 HG23 VAL A 59 -7.022 5.974 9.006 1.00 0.68 H new ATOM 934 N ASP A 60 -7.236 8.473 7.449 1.00 0.63 N ATOM 935 CA ASP A 60 -5.924 9.057 7.431 1.00 0.60 C ATOM 936 C ASP A 60 -5.054 8.235 8.354 1.00 0.57 C ATOM 937 O ASP A 60 -5.399 8.032 9.516 1.00 0.67 O ATOM 938 CB ASP A 60 -5.958 10.518 7.897 1.00 0.70 C ATOM 939 CG ASP A 60 -7.110 11.329 7.296 1.00 0.84 C ATOM 940 OD1 ASP A 60 -8.256 11.081 7.738 1.00 2.15 O ATOM 941 OD2 ASP A 60 -6.869 12.124 6.359 1.00 1.28 O ATOM 0 H ASP A 60 -7.959 9.050 7.879 1.00 0.63 H new ATOM 0 HA ASP A 60 -5.529 9.055 6.415 1.00 0.60 H new ATOM 0 HB2 ASP A 60 -6.037 10.542 8.984 1.00 0.70 H new ATOM 0 HB3 ASP A 60 -5.014 10.996 7.635 1.00 0.70 H new ATOM 946 N ILE A 61 -3.937 7.749 7.819 1.00 0.51 N ATOM 947 CA ILE A 61 -2.998 6.919 8.534 1.00 0.55 C ATOM 948 C ILE A 61 -2.661 7.518 9.899 1.00 0.64 C ATOM 949 O ILE A 61 -2.573 6.792 10.882 1.00 0.79 O ATOM 950 CB ILE A 61 -1.773 6.698 7.648 1.00 0.56 C ATOM 951 CG1 ILE A 61 -2.216 6.078 6.308 1.00 0.61 C ATOM 952 CG2 ILE A 61 -0.815 5.768 8.375 1.00 0.68 C ATOM 953 CD1 ILE A 61 -2.107 7.093 5.172 1.00 0.66 C ATOM 0 H ILE A 61 -3.662 7.931 6.854 1.00 0.51 H new ATOM 0 HA ILE A 61 -3.438 5.945 8.750 1.00 0.55 H new ATOM 0 HB ILE A 61 -1.273 7.645 7.442 1.00 0.56 H new ATOM 0 HG12 ILE A 61 -1.598 5.208 6.084 1.00 0.61 H new ATOM 0 HG13 ILE A 61 -3.245 5.726 6.388 1.00 0.61 H new ATOM 0 HG21 ILE A 61 0.067 5.598 7.757 1.00 0.68 H new ATOM 0 HG22 ILE A 61 -0.514 6.221 9.320 1.00 0.68 H new ATOM 0 HG23 ILE A 61 -1.310 4.817 8.570 1.00 0.68 H new ATOM 0 HD11 ILE A 61 -2.426 6.630 4.238 1.00 0.66 H new ATOM 0 HD12 ILE A 61 -2.745 7.950 5.388 1.00 0.66 H new ATOM 0 HD13 ILE A 61 -1.073 7.424 5.078 1.00 0.66 H new