USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 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 175:sc= 0.638 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.515 K(o=-12,f=-16) USER MOD Set 1.3: A 54 CYS SG : rot 177:sc= -3.15! USER MOD Set 1.4: A 57 CYS SG : rot -24:sc= -8.64! USER MOD Set 2.1: A 17 CYS SG : rot 120:sc= 0.392 USER MOD Set 2.2: A 20 CYS SG : rot 20:sc= -4.96! USER MOD Set 2.3: A 40 HIS : no HE2:sc= -0.517 K(o=-12,f=-12) USER MOD Set 2.4: A 43 CYS SG : rot -174:sc= -6.45! USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 41:sc= 0.865 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= 0.494 K(o=0.49,f=-4.4!) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.114 USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.368 -8.073 4.181 1.00 0.53 N ATOM 186 CA GLU A 14 -0.754 -7.958 2.870 1.00 0.60 C ATOM 187 C GLU A 14 -1.602 -8.730 1.853 1.00 0.78 C ATOM 188 O GLU A 14 -1.742 -9.947 1.936 1.00 1.20 O ATOM 189 CB GLU A 14 0.709 -8.441 2.873 1.00 0.98 C ATOM 190 CG GLU A 14 0.973 -9.857 3.408 1.00 1.85 C ATOM 191 CD GLU A 14 2.473 -10.171 3.442 1.00 2.62 C ATOM 192 OE1 GLU A 14 3.175 -9.761 2.487 1.00 3.01 O ATOM 193 OE2 GLU A 14 2.904 -10.846 4.404 1.00 3.80 O ATOM 0 HA GLU A 14 -0.723 -6.906 2.587 1.00 0.60 H new ATOM 0 HB2 GLU A 14 1.085 -8.389 1.851 1.00 0.98 H new ATOM 0 HB3 GLU A 14 1.297 -7.740 3.465 1.00 0.98 H new ATOM 0 HG2 GLU A 14 0.557 -9.952 4.411 1.00 1.85 H new ATOM 0 HG3 GLU A 14 0.461 -10.586 2.780 1.00 1.85 H new ATOM 200 N GLU A 15 -2.207 -8.021 0.901 1.00 0.84 N ATOM 201 CA GLU A 15 -3.068 -8.600 -0.110 1.00 1.02 C ATOM 202 C GLU A 15 -2.787 -7.922 -1.455 1.00 1.06 C ATOM 203 O GLU A 15 -1.847 -7.133 -1.572 1.00 2.23 O ATOM 204 CB GLU A 15 -4.538 -8.493 0.350 1.00 1.38 C ATOM 205 CG GLU A 15 -5.120 -9.865 0.733 1.00 1.62 C ATOM 206 CD GLU A 15 -5.241 -10.813 -0.464 1.00 2.57 C ATOM 207 OE1 GLU A 15 -5.408 -10.296 -1.591 1.00 3.37 O ATOM 208 OE2 GLU A 15 -5.172 -12.042 -0.249 1.00 3.71 O ATOM 0 H GLU A 15 -2.106 -7.010 0.816 1.00 0.84 H new ATOM 0 HA GLU A 15 -2.865 -9.662 -0.247 1.00 1.02 H new ATOM 0 HB2 GLU A 15 -4.603 -7.820 1.205 1.00 1.38 H new ATOM 0 HB3 GLU A 15 -5.137 -8.054 -0.448 1.00 1.38 H new ATOM 0 HG2 GLU A 15 -4.487 -10.324 1.492 1.00 1.62 H new ATOM 0 HG3 GLU A 15 -6.104 -9.725 1.181 1.00 1.62 H new ATOM 215 N LYS A 16 -3.569 -8.250 -2.488 1.00 0.83 N ATOM 216 CA LYS A 16 -3.403 -7.715 -3.833 1.00 0.66 C ATOM 217 C LYS A 16 -3.231 -6.196 -3.811 1.00 0.57 C ATOM 218 O LYS A 16 -4.029 -5.486 -3.195 1.00 0.83 O ATOM 219 CB LYS A 16 -4.564 -8.134 -4.742 1.00 0.79 C ATOM 220 CG LYS A 16 -5.911 -8.003 -4.038 1.00 1.97 C ATOM 221 CD LYS A 16 -7.033 -7.645 -5.009 1.00 2.90 C ATOM 222 CE LYS A 16 -8.355 -7.689 -4.240 1.00 3.92 C ATOM 223 NZ LYS A 16 -9.405 -6.889 -4.904 1.00 5.00 N ATOM 0 H LYS A 16 -4.346 -8.906 -2.407 1.00 0.83 H new ATOM 0 HA LYS A 16 -2.489 -8.140 -4.248 1.00 0.66 H new ATOM 0 HB2 LYS A 16 -4.562 -7.518 -5.641 1.00 0.79 H new ATOM 0 HB3 LYS A 16 -4.420 -9.166 -5.063 1.00 0.79 H new ATOM 0 HG2 LYS A 16 -6.151 -8.941 -3.537 1.00 1.97 H new ATOM 0 HG3 LYS A 16 -5.843 -7.237 -3.265 1.00 1.97 H new ATOM 0 HD2 LYS A 16 -6.870 -6.653 -5.431 1.00 2.90 H new ATOM 0 HD3 LYS A 16 -7.054 -8.346 -5.843 1.00 2.90 H new ATOM 0 HE2 LYS A 16 -8.689 -8.723 -4.150 1.00 3.92 H new ATOM 0 HE3 LYS A 16 -8.199 -7.315 -3.228 1.00 3.92 H new ATOM 0 HZ1 LYS A 16 -10.285 -6.945 -4.352 1.00 5.00 H new ATOM 0 HZ2 LYS A 16 -9.098 -5.897 -4.967 1.00 5.00 H new ATOM 0 HZ3 LYS A 16 -9.572 -7.261 -5.861 1.00 5.00 H new ATOM 237 N CYS A 17 -2.202 -5.689 -4.496 1.00 0.37 N ATOM 238 CA CYS A 17 -1.950 -4.272 -4.538 1.00 0.29 C ATOM 239 C CYS A 17 -3.166 -3.622 -5.194 1.00 0.33 C ATOM 240 O CYS A 17 -3.688 -4.076 -6.208 1.00 0.50 O ATOM 241 CB CYS A 17 -0.669 -3.973 -5.323 1.00 0.28 C ATOM 242 SG CYS A 17 0.136 -2.399 -4.882 1.00 0.39 S ATOM 0 H CYS A 17 -1.537 -6.252 -5.026 1.00 0.37 H new ATOM 0 HA CYS A 17 -1.801 -3.873 -3.535 1.00 0.29 H new ATOM 0 HB2 CYS A 17 0.039 -4.786 -5.162 1.00 0.28 H new ATOM 0 HB3 CYS A 17 -0.904 -3.961 -6.387 1.00 0.28 H new ATOM 0 HG CYS A 17 1.338 -2.634 -4.446 1.00 0.39 H new ATOM 247 N THR A 18 -3.611 -2.523 -4.617 1.00 0.30 N ATOM 248 CA THR A 18 -4.789 -1.832 -5.111 1.00 0.35 C ATOM 249 C THR A 18 -4.363 -0.526 -5.748 1.00 0.30 C ATOM 250 O THR A 18 -5.050 -0.025 -6.630 1.00 0.37 O ATOM 251 CB THR A 18 -5.857 -1.742 -4.022 1.00 0.51 C ATOM 252 OG1 THR A 18 -7.134 -1.991 -4.574 1.00 1.64 O ATOM 253 CG2 THR A 18 -5.892 -0.392 -3.330 1.00 1.22 C ATOM 0 H THR A 18 -3.175 -2.088 -3.804 1.00 0.30 H new ATOM 0 HA THR A 18 -5.283 -2.392 -5.905 1.00 0.35 H new ATOM 0 HB THR A 18 -5.595 -2.494 -3.278 1.00 0.51 H new ATOM 0 HG1 THR A 18 -7.812 -1.933 -3.869 1.00 1.64 H new ATOM 0 HG21 THR A 18 -6.671 -0.394 -2.568 1.00 1.22 H new ATOM 0 HG22 THR A 18 -4.927 -0.198 -2.862 1.00 1.22 H new ATOM 0 HG23 THR A 18 -6.103 0.387 -4.063 1.00 1.22 H new ATOM 261 N ILE A 19 -3.195 -0.009 -5.363 1.00 0.26 N ATOM 262 CA ILE A 19 -2.603 1.132 -6.014 1.00 0.33 C ATOM 263 C ILE A 19 -2.133 0.715 -7.404 1.00 0.41 C ATOM 264 O ILE A 19 -2.327 1.457 -8.361 1.00 0.53 O ATOM 265 CB ILE A 19 -1.483 1.657 -5.107 1.00 0.33 C ATOM 266 CG1 ILE A 19 -2.091 2.214 -3.804 1.00 0.31 C ATOM 267 CG2 ILE A 19 -0.679 2.746 -5.796 1.00 0.45 C ATOM 268 CD1 ILE A 19 -2.087 1.206 -2.656 1.00 0.33 C ATOM 0 H ILE A 19 -2.643 -0.379 -4.589 1.00 0.26 H new ATOM 0 HA ILE A 19 -3.311 1.948 -6.163 1.00 0.33 H new ATOM 0 HB ILE A 19 -0.812 0.828 -4.882 1.00 0.33 H new ATOM 0 HG12 ILE A 19 -1.534 3.101 -3.502 1.00 0.31 H new ATOM 0 HG13 ILE A 19 -3.116 2.531 -3.996 1.00 0.31 H new ATOM 0 HG21 ILE A 19 0.107 3.097 -5.127 1.00 0.45 H new ATOM 0 HG22 ILE A 19 -0.230 2.347 -6.705 1.00 0.45 H new ATOM 0 HG23 ILE A 19 -1.336 3.577 -6.051 1.00 0.45 H new ATOM 0 HD11 ILE A 19 -2.528 1.662 -1.770 1.00 0.33 H new ATOM 0 HD12 ILE A 19 -2.668 0.329 -2.940 1.00 0.33 H new ATOM 0 HD13 ILE A 19 -1.062 0.907 -2.438 1.00 0.33 H new ATOM 280 N CYS A 20 -1.569 -0.492 -7.536 1.00 0.39 N ATOM 281 CA CYS A 20 -1.210 -1.006 -8.857 1.00 0.48 C ATOM 282 C CYS A 20 -2.410 -1.677 -9.546 1.00 0.37 C ATOM 283 O CYS A 20 -2.221 -2.328 -10.571 1.00 0.42 O ATOM 284 CB CYS A 20 -0.065 -2.018 -8.754 1.00 0.62 C ATOM 285 SG CYS A 20 1.441 -1.263 -8.078 1.00 1.00 S ATOM 0 H CYS A 20 -1.356 -1.118 -6.759 1.00 0.39 H new ATOM 0 HA CYS A 20 -0.891 -0.152 -9.455 1.00 0.48 H new ATOM 0 HB2 CYS A 20 -0.371 -2.850 -8.120 1.00 0.62 H new ATOM 0 HB3 CYS A 20 0.146 -2.430 -9.741 1.00 0.62 H new ATOM 0 HG CYS A 20 1.133 -0.167 -7.450 1.00 1.00 H new ATOM 290 N LEU A 21 -3.624 -1.568 -8.990 1.00 0.34 N ATOM 291 CA LEU A 21 -4.824 -2.269 -9.451 1.00 0.41 C ATOM 292 C LEU A 21 -4.571 -3.728 -9.877 1.00 0.44 C ATOM 293 O LEU A 21 -5.145 -4.217 -10.849 1.00 0.73 O ATOM 294 CB LEU A 21 -5.558 -1.443 -10.511 1.00 0.56 C ATOM 295 CG LEU A 21 -6.718 -0.635 -9.912 1.00 0.59 C ATOM 296 CD1 LEU A 21 -6.276 0.789 -9.595 1.00 0.69 C ATOM 297 CD2 LEU A 21 -7.894 -0.610 -10.888 1.00 0.89 C ATOM 0 H LEU A 21 -3.801 -0.971 -8.182 1.00 0.34 H new ATOM 0 HA LEU A 21 -5.487 -2.363 -8.591 1.00 0.41 H new ATOM 0 HB2 LEU A 21 -4.854 -0.764 -10.992 1.00 0.56 H new ATOM 0 HB3 LEU A 21 -5.941 -2.107 -11.286 1.00 0.56 H new ATOM 0 HG LEU A 21 -7.030 -1.115 -8.984 1.00 0.59 H new ATOM 0 HD11 LEU A 21 -7.113 1.344 -9.172 1.00 0.69 H new ATOM 0 HD12 LEU A 21 -5.457 0.764 -8.877 1.00 0.69 H new ATOM 0 HD13 LEU A 21 -5.942 1.278 -10.510 1.00 0.69 H new ATOM 0 HD21 LEU A 21 -8.713 -0.035 -10.456 1.00 0.89 H new ATOM 0 HD22 LEU A 21 -7.580 -0.148 -11.824 1.00 0.89 H new ATOM 0 HD23 LEU A 21 -8.228 -1.629 -11.081 1.00 0.89 H new ATOM 309 N SER A 22 -3.735 -4.458 -9.142 1.00 0.35 N ATOM 310 CA SER A 22 -3.379 -5.837 -9.459 1.00 0.41 C ATOM 311 C SER A 22 -2.622 -6.479 -8.300 1.00 0.38 C ATOM 312 O SER A 22 -2.025 -5.793 -7.477 1.00 0.36 O ATOM 313 CB SER A 22 -2.500 -5.882 -10.719 1.00 0.53 C ATOM 314 OG SER A 22 -3.305 -6.041 -11.869 1.00 1.48 O ATOM 0 H SER A 22 -3.281 -4.103 -8.300 1.00 0.35 H new ATOM 0 HA SER A 22 -4.301 -6.391 -9.635 1.00 0.41 H new ATOM 0 HB2 SER A 22 -1.917 -4.964 -10.798 1.00 0.53 H new ATOM 0 HB3 SER A 22 -1.790 -6.705 -10.647 1.00 0.53 H new ATOM 0 HG SER A 22 -4.108 -5.486 -11.785 1.00 1.48 H new ATOM 320 N ILE A 23 -2.619 -7.814 -8.256 1.00 0.55 N ATOM 321 CA ILE A 23 -1.834 -8.602 -7.325 1.00 0.53 C ATOM 322 C ILE A 23 -0.395 -8.092 -7.225 1.00 0.48 C ATOM 323 O ILE A 23 0.164 -7.559 -8.182 1.00 0.49 O ATOM 324 CB ILE A 23 -1.932 -10.099 -7.660 1.00 0.61 C ATOM 325 CG1 ILE A 23 -1.662 -10.467 -9.127 1.00 0.68 C ATOM 326 CG2 ILE A 23 -3.315 -10.626 -7.267 1.00 0.73 C ATOM 327 CD1 ILE A 23 -0.182 -10.718 -9.348 1.00 1.98 C ATOM 0 H ILE A 23 -3.181 -8.384 -8.888 1.00 0.55 H new ATOM 0 HA ILE A 23 -2.255 -8.480 -6.327 1.00 0.53 H new ATOM 0 HB ILE A 23 -1.135 -10.568 -7.083 1.00 0.61 H new ATOM 0 HG12 ILE A 23 -2.232 -11.356 -9.396 1.00 0.68 H new ATOM 0 HG13 ILE A 23 -2.002 -9.662 -9.779 1.00 0.68 H new ATOM 0 HG21 ILE A 23 -3.381 -11.687 -7.506 1.00 0.73 H new ATOM 0 HG22 ILE A 23 -3.468 -10.485 -6.197 1.00 0.73 H new ATOM 0 HG23 ILE A 23 -4.082 -10.082 -7.818 1.00 0.73 H new ATOM 0 HD11 ILE A 23 -0.009 -10.977 -10.392 1.00 1.98 H new ATOM 0 HD12 ILE A 23 0.381 -9.818 -9.100 1.00 1.98 H new ATOM 0 HD13 ILE A 23 0.147 -11.539 -8.711 1.00 1.98 H new ATOM 339 N LEU A 24 0.191 -8.231 -6.035 1.00 0.48 N ATOM 340 CA LEU A 24 1.592 -7.949 -5.830 1.00 0.48 C ATOM 341 C LEU A 24 2.443 -8.899 -6.658 1.00 0.60 C ATOM 342 O LEU A 24 1.992 -9.955 -7.095 1.00 0.69 O ATOM 343 CB LEU A 24 1.937 -8.095 -4.340 1.00 0.51 C ATOM 344 CG LEU A 24 1.745 -6.807 -3.535 1.00 0.37 C ATOM 345 CD1 LEU A 24 2.092 -7.046 -2.066 1.00 0.43 C ATOM 346 CD2 LEU A 24 2.635 -5.679 -4.052 1.00 0.51 C ATOM 0 H LEU A 24 -0.299 -8.542 -5.196 1.00 0.48 H new ATOM 0 HA LEU A 24 1.800 -6.927 -6.146 1.00 0.48 H new ATOM 0 HB2 LEU A 24 1.316 -8.879 -3.907 1.00 0.51 H new ATOM 0 HB3 LEU A 24 2.973 -8.421 -4.246 1.00 0.51 H new ATOM 0 HG LEU A 24 0.700 -6.518 -3.643 1.00 0.37 H new ATOM 0 HD11 LEU A 24 1.951 -6.123 -1.504 1.00 0.43 H new ATOM 0 HD12 LEU A 24 1.441 -7.821 -1.660 1.00 0.43 H new ATOM 0 HD13 LEU A 24 3.131 -7.366 -1.985 1.00 0.43 H new ATOM 0 HD21 LEU A 24 2.470 -4.782 -3.455 1.00 0.51 H new ATOM 0 HD22 LEU A 24 3.681 -5.977 -3.977 1.00 0.51 H new ATOM 0 HD23 LEU A 24 2.391 -5.471 -5.094 1.00 0.51 H new ATOM 410 N ASP A 29 11.522 -4.785 -2.976 1.00 0.41 N ATOM 411 CA ASP A 29 11.047 -4.802 -1.603 1.00 0.41 C ATOM 412 C ASP A 29 9.670 -4.148 -1.527 1.00 0.39 C ATOM 413 O ASP A 29 9.380 -3.135 -2.169 1.00 0.49 O ATOM 414 CB ASP A 29 12.034 -4.097 -0.653 1.00 0.72 C ATOM 415 CG ASP A 29 13.016 -5.067 0.005 1.00 1.26 C ATOM 416 OD1 ASP A 29 12.588 -6.204 0.303 1.00 2.31 O ATOM 417 OD2 ASP A 29 14.169 -4.645 0.243 1.00 2.13 O ATOM 0 HA ASP A 29 10.971 -5.841 -1.281 1.00 0.41 H new ATOM 0 HB2 ASP A 29 12.592 -3.344 -1.209 1.00 0.72 H new ATOM 0 HB3 ASP A 29 11.474 -3.572 0.121 1.00 0.72 H new ATOM 422 N VAL A 30 8.799 -4.732 -0.711 1.00 0.48 N ATOM 423 CA VAL A 30 7.512 -4.141 -0.413 1.00 0.42 C ATOM 424 C VAL A 30 7.630 -3.279 0.846 1.00 0.36 C ATOM 425 O VAL A 30 8.665 -3.276 1.510 1.00 0.46 O ATOM 426 CB VAL A 30 6.454 -5.224 -0.259 1.00 0.45 C ATOM 427 CG1 VAL A 30 6.085 -5.819 -1.611 1.00 0.63 C ATOM 428 CG2 VAL A 30 6.888 -6.309 0.711 1.00 0.46 C ATOM 0 H VAL A 30 8.969 -5.622 -0.243 1.00 0.48 H new ATOM 0 HA VAL A 30 7.200 -3.501 -1.238 1.00 0.42 H new ATOM 0 HB VAL A 30 5.567 -4.751 0.162 1.00 0.45 H new ATOM 0 HG11 VAL A 30 5.327 -6.591 -1.474 1.00 0.63 H new ATOM 0 HG12 VAL A 30 5.692 -5.035 -2.258 1.00 0.63 H new ATOM 0 HG13 VAL A 30 6.971 -6.258 -2.069 1.00 0.63 H new ATOM 0 HG21 VAL A 30 6.103 -7.061 0.791 1.00 0.46 H new ATOM 0 HG22 VAL A 30 7.803 -6.777 0.348 1.00 0.46 H new ATOM 0 HG23 VAL A 30 7.070 -5.869 1.692 1.00 0.46 H new ATOM 438 N ARG A 31 6.571 -2.557 1.215 1.00 0.31 N ATOM 439 CA ARG A 31 6.536 -1.821 2.474 1.00 0.38 C ATOM 440 C ARG A 31 5.098 -1.569 2.911 1.00 0.34 C ATOM 441 O ARG A 31 4.216 -1.355 2.084 1.00 0.36 O ATOM 442 CB ARG A 31 7.298 -0.495 2.344 1.00 0.47 C ATOM 443 CG ARG A 31 8.255 -0.225 3.507 1.00 0.70 C ATOM 444 CD ARG A 31 9.437 -1.202 3.479 1.00 1.53 C ATOM 445 NE ARG A 31 10.456 -0.847 4.482 1.00 1.96 N ATOM 446 CZ ARG A 31 11.425 0.068 4.333 1.00 2.38 C ATOM 447 NH1 ARG A 31 11.600 0.681 3.169 1.00 3.52 N ATOM 448 NH2 ARG A 31 12.222 0.375 5.356 1.00 2.65 N ATOM 0 H ARG A 31 5.723 -2.468 0.655 1.00 0.31 H new ATOM 0 HA ARG A 31 7.025 -2.427 3.237 1.00 0.38 H new ATOM 0 HB2 ARG A 31 7.863 -0.500 1.412 1.00 0.47 H new ATOM 0 HB3 ARG A 31 6.580 0.323 2.277 1.00 0.47 H new ATOM 0 HG2 ARG A 31 8.623 0.799 3.450 1.00 0.70 H new ATOM 0 HG3 ARG A 31 7.721 -0.320 4.453 1.00 0.70 H new ATOM 0 HD2 ARG A 31 9.078 -2.214 3.666 1.00 1.53 H new ATOM 0 HD3 ARG A 31 9.887 -1.202 2.486 1.00 1.53 H new ATOM 0 HE ARG A 31 10.421 -1.343 5.372 1.00 1.96 H new ATOM 0 HH11 ARG A 31 10.995 0.457 2.379 1.00 3.52 H new ATOM 0 HH12 ARG A 31 12.340 1.376 3.065 1.00 3.52 H new ATOM 0 HH21 ARG A 31 12.096 -0.087 6.257 1.00 2.65 H new ATOM 0 HH22 ARG A 31 12.958 1.072 5.238 1.00 2.65 H new ATOM 462 N ARG A 32 4.851 -1.558 4.220 1.00 0.37 N ATOM 463 CA ARG A 32 3.521 -1.357 4.753 1.00 0.37 C ATOM 464 C ARG A 32 3.343 0.046 5.278 1.00 0.40 C ATOM 465 O ARG A 32 4.308 0.670 5.714 1.00 0.49 O ATOM 466 CB ARG A 32 3.228 -2.423 5.805 1.00 0.53 C ATOM 467 CG ARG A 32 4.126 -2.382 7.047 1.00 0.72 C ATOM 468 CD ARG A 32 4.766 -3.758 7.240 1.00 1.24 C ATOM 469 NE ARG A 32 5.237 -3.946 8.618 1.00 1.59 N ATOM 470 CZ ARG A 32 4.449 -4.313 9.639 1.00 2.30 C ATOM 471 NH1 ARG A 32 3.210 -4.749 9.449 1.00 3.47 N ATOM 472 NH2 ARG A 32 4.892 -4.229 10.886 1.00 2.81 N ATOM 0 H ARG A 32 5.570 -1.688 4.932 1.00 0.37 H new ATOM 0 HA ARG A 32 2.791 -1.468 3.951 1.00 0.37 H new ATOM 0 HB2 ARG A 32 2.191 -2.320 6.123 1.00 0.53 H new ATOM 0 HB3 ARG A 32 3.323 -3.404 5.340 1.00 0.53 H new ATOM 0 HG2 ARG A 32 4.897 -1.621 6.930 1.00 0.72 H new ATOM 0 HG3 ARG A 32 3.541 -2.111 7.926 1.00 0.72 H new ATOM 0 HD2 ARG A 32 4.042 -4.535 6.993 1.00 1.24 H new ATOM 0 HD3 ARG A 32 5.602 -3.871 6.550 1.00 1.24 H new ATOM 0 HE ARG A 32 6.226 -3.787 8.811 1.00 1.59 H new ATOM 0 HH11 ARG A 32 2.831 -4.813 8.504 1.00 3.47 H new ATOM 0 HH12 ARG A 32 2.637 -5.020 10.248 1.00 3.47 H new ATOM 0 HH21 ARG A 32 5.834 -3.885 11.070 1.00 2.81 H new ATOM 0 HH22 ARG A 32 4.291 -4.509 11.661 1.00 2.81 H new ATOM 486 N LEU A 33 2.109 0.545 5.220 1.00 0.40 N ATOM 487 CA LEU A 33 1.836 1.846 5.811 1.00 0.44 C ATOM 488 C LEU A 33 1.736 1.629 7.316 1.00 0.47 C ATOM 489 O LEU A 33 1.245 0.584 7.746 1.00 0.51 O ATOM 490 CB LEU A 33 0.573 2.543 5.275 1.00 0.48 C ATOM 491 CG LEU A 33 0.102 2.082 3.901 1.00 0.47 C ATOM 492 CD1 LEU A 33 -0.925 0.956 4.037 1.00 0.92 C ATOM 493 CD2 LEU A 33 -0.483 3.252 3.115 1.00 0.86 C ATOM 0 H LEU A 33 1.310 0.084 4.785 1.00 0.40 H new ATOM 0 HA LEU A 33 2.646 2.523 5.541 1.00 0.44 H new ATOM 0 HB2 LEU A 33 -0.237 2.388 5.988 1.00 0.48 H new ATOM 0 HB3 LEU A 33 0.761 3.616 5.234 1.00 0.48 H new ATOM 0 HG LEU A 33 0.962 1.698 3.353 1.00 0.47 H new ATOM 0 HD11 LEU A 33 -1.251 0.639 3.046 1.00 0.92 H new ATOM 0 HD12 LEU A 33 -0.473 0.112 4.558 1.00 0.92 H new ATOM 0 HD13 LEU A 33 -1.784 1.314 4.604 1.00 0.92 H new ATOM 0 HD21 LEU A 33 -0.814 2.904 2.137 1.00 0.86 H new ATOM 0 HD22 LEU A 33 -1.332 3.667 3.659 1.00 0.86 H new ATOM 0 HD23 LEU A 33 0.278 4.022 2.988 1.00 0.86 H new ATOM 505 N PRO A 34 2.124 2.612 8.136 1.00 0.58 N ATOM 506 CA PRO A 34 2.074 2.464 9.578 1.00 0.69 C ATOM 507 C PRO A 34 0.653 2.272 10.127 1.00 0.64 C ATOM 508 O PRO A 34 0.515 1.986 11.314 1.00 0.78 O ATOM 509 CB PRO A 34 2.789 3.687 10.158 1.00 0.87 C ATOM 510 CG PRO A 34 2.904 4.691 9.010 1.00 0.80 C ATOM 511 CD PRO A 34 2.732 3.867 7.734 1.00 0.69 C ATOM 0 HA PRO A 34 2.576 1.546 9.883 1.00 0.69 H new ATOM 0 HB2 PRO A 34 2.227 4.109 10.991 1.00 0.87 H new ATOM 0 HB3 PRO A 34 3.773 3.418 10.542 1.00 0.87 H new ATOM 0 HG2 PRO A 34 2.139 5.464 9.085 1.00 0.80 H new ATOM 0 HG3 PRO A 34 3.870 5.196 9.025 1.00 0.80 H new ATOM 0 HD2 PRO A 34 2.102 4.391 7.015 1.00 0.69 H new ATOM 0 HD3 PRO A 34 3.693 3.695 7.250 1.00 0.69 H new ATOM 519 N CYS A 35 -0.397 2.392 9.298 1.00 0.54 N ATOM 520 CA CYS A 35 -1.755 2.112 9.735 1.00 0.63 C ATOM 521 C CYS A 35 -1.899 0.639 10.139 1.00 0.71 C ATOM 522 O CYS A 35 -2.500 0.364 11.174 1.00 1.00 O ATOM 523 CB CYS A 35 -2.790 2.506 8.657 1.00 0.85 C ATOM 524 SG CYS A 35 -2.899 1.393 7.215 1.00 1.43 S ATOM 0 H CYS A 35 -0.321 2.682 8.323 1.00 0.54 H new ATOM 0 HA CYS A 35 -1.959 2.725 10.613 1.00 0.63 H new ATOM 0 HB2 CYS A 35 -3.772 2.559 9.126 1.00 0.85 H new ATOM 0 HB3 CYS A 35 -2.552 3.508 8.301 1.00 0.85 H new ATOM 0 HG CYS A 35 -3.877 1.772 6.447 1.00 1.43 H new ATOM 529 N MET A 36 -1.407 -0.296 9.309 1.00 0.58 N ATOM 530 CA MET A 36 -1.642 -1.738 9.412 1.00 0.69 C ATOM 531 C MET A 36 -1.448 -2.433 8.067 1.00 0.58 C ATOM 532 O MET A 36 -0.777 -3.458 7.993 1.00 0.80 O ATOM 533 CB MET A 36 -3.038 -2.066 9.986 1.00 0.81 C ATOM 534 CG MET A 36 -3.534 -3.469 9.621 1.00 2.17 C ATOM 535 SD MET A 36 -4.985 -3.994 10.567 1.00 2.84 S ATOM 536 CE MET A 36 -5.125 -5.697 9.969 1.00 4.56 C ATOM 0 H MET A 36 -0.811 -0.053 8.517 1.00 0.58 H new ATOM 0 HA MET A 36 -0.899 -2.120 10.112 1.00 0.69 H new ATOM 0 HB2 MET A 36 -3.007 -1.971 11.071 1.00 0.81 H new ATOM 0 HB3 MET A 36 -3.754 -1.330 9.622 1.00 0.81 H new ATOM 0 HG2 MET A 36 -3.775 -3.495 8.558 1.00 2.17 H new ATOM 0 HG3 MET A 36 -2.727 -4.184 9.783 1.00 2.17 H new ATOM 0 HE1 MET A 36 -5.975 -6.182 10.449 1.00 4.56 H new ATOM 0 HE2 MET A 36 -5.272 -5.692 8.889 1.00 4.56 H new ATOM 0 HE3 MET A 36 -4.213 -6.243 10.209 1.00 4.56 H new ATOM 546 N HIS A 37 -2.139 -1.952 7.032 1.00 0.41 N ATOM 547 CA HIS A 37 -2.193 -2.598 5.728 1.00 0.35 C ATOM 548 C HIS A 37 -0.818 -2.541 5.043 1.00 0.32 C ATOM 549 O HIS A 37 -0.036 -1.628 5.309 1.00 0.44 O ATOM 550 CB HIS A 37 -3.281 -1.908 4.886 1.00 0.38 C ATOM 551 CG HIS A 37 -4.671 -1.957 5.508 1.00 0.49 C ATOM 552 ND1 HIS A 37 -5.362 -0.994 6.276 1.00 0.43 N ATOM 553 CD2 HIS A 37 -5.490 -3.038 5.370 1.00 0.78 C ATOM 554 CE1 HIS A 37 -6.523 -1.566 6.622 1.00 0.57 C ATOM 555 NE2 HIS A 37 -6.631 -2.795 6.096 1.00 0.78 N ATOM 0 H HIS A 37 -2.683 -1.091 7.081 1.00 0.41 H new ATOM 0 HA HIS A 37 -2.448 -3.652 5.838 1.00 0.35 H new ATOM 0 HB2 HIS A 37 -3.000 -0.866 4.731 1.00 0.38 H new ATOM 0 HB3 HIS A 37 -3.317 -2.378 3.903 1.00 0.38 H new ATOM 0 HD2 HIS A 37 -5.280 -3.927 4.793 1.00 0.78 H new ATOM 0 HE1 HIS A 37 -7.273 -1.099 7.243 1.00 0.57 H new ATOM 0 HE2 HIS A 37 -7.418 -3.434 6.214 1.00 0.78 H new ATOM 563 N LEU A 38 -0.523 -3.477 4.135 1.00 0.27 N ATOM 564 CA LEU A 38 0.771 -3.542 3.445 1.00 0.28 C ATOM 565 C LEU A 38 0.600 -3.392 1.938 1.00 0.26 C ATOM 566 O LEU A 38 -0.442 -3.761 1.404 1.00 0.28 O ATOM 567 CB LEU A 38 1.489 -4.841 3.808 1.00 0.35 C ATOM 568 CG LEU A 38 2.815 -5.110 3.076 1.00 0.37 C ATOM 569 CD1 LEU A 38 3.748 -5.996 3.908 1.00 0.88 C ATOM 570 CD2 LEU A 38 2.605 -5.780 1.708 1.00 0.77 C ATOM 0 H LEU A 38 -1.174 -4.211 3.857 1.00 0.27 H new ATOM 0 HA LEU A 38 1.389 -2.708 3.777 1.00 0.28 H new ATOM 0 HB2 LEU A 38 1.684 -4.837 4.880 1.00 0.35 H new ATOM 0 HB3 LEU A 38 0.813 -5.673 3.610 1.00 0.35 H new ATOM 0 HG LEU A 38 3.270 -4.131 2.925 1.00 0.37 H new ATOM 0 HD11 LEU A 38 4.675 -6.165 3.359 1.00 0.88 H new ATOM 0 HD12 LEU A 38 3.971 -5.502 4.854 1.00 0.88 H new ATOM 0 HD13 LEU A 38 3.263 -6.952 4.104 1.00 0.88 H new ATOM 0 HD21 LEU A 38 3.572 -5.948 1.233 1.00 0.77 H new ATOM 0 HD22 LEU A 38 2.097 -6.735 1.845 1.00 0.77 H new ATOM 0 HD23 LEU A 38 1.997 -5.133 1.075 1.00 0.77 H new ATOM 582 N PHE A 39 1.626 -2.860 1.264 1.00 0.25 N ATOM 583 CA PHE A 39 1.633 -2.654 -0.187 1.00 0.24 C ATOM 584 C PHE A 39 3.050 -2.761 -0.746 1.00 0.25 C ATOM 585 O PHE A 39 3.973 -3.093 -0.018 1.00 0.29 O ATOM 586 CB PHE A 39 1.020 -1.284 -0.510 1.00 0.25 C ATOM 587 CG PHE A 39 -0.485 -1.331 -0.475 1.00 0.23 C ATOM 588 CD1 PHE A 39 -1.163 -2.158 -1.386 1.00 1.42 C ATOM 589 CD2 PHE A 39 -1.199 -0.633 0.509 1.00 1.43 C ATOM 590 CE1 PHE A 39 -2.560 -2.266 -1.337 1.00 1.45 C ATOM 591 CE2 PHE A 39 -2.593 -0.755 0.571 1.00 1.40 C ATOM 592 CZ PHE A 39 -3.276 -1.529 -0.388 1.00 0.26 C ATOM 0 H PHE A 39 2.487 -2.556 1.719 1.00 0.25 H new ATOM 0 HA PHE A 39 1.034 -3.433 -0.660 1.00 0.24 H new ATOM 0 HB2 PHE A 39 1.379 -0.545 0.207 1.00 0.25 H new ATOM 0 HB3 PHE A 39 1.352 -0.959 -1.496 1.00 0.25 H new ATOM 0 HD1 PHE A 39 -0.606 -2.713 -2.127 1.00 1.42 H new ATOM 0 HD2 PHE A 39 -0.677 -0.005 1.215 1.00 1.43 H new ATOM 0 HE1 PHE A 39 -3.080 -2.914 -2.027 1.00 1.45 H new ATOM 0 HE2 PHE A 39 -3.144 -0.256 1.354 1.00 1.40 H new ATOM 0 HZ PHE A 39 -4.356 -1.553 -0.390 1.00 0.26 H new ATOM 602 N HIS A 40 3.264 -2.492 -2.038 1.00 0.26 N ATOM 603 CA HIS A 40 4.623 -2.285 -2.536 1.00 0.33 C ATOM 604 C HIS A 40 5.216 -1.059 -1.865 1.00 0.32 C ATOM 605 O HIS A 40 4.508 -0.084 -1.642 1.00 0.26 O ATOM 606 CB HIS A 40 4.639 -1.995 -4.034 1.00 0.43 C ATOM 607 CG HIS A 40 4.544 -3.138 -4.994 1.00 0.45 C ATOM 608 ND1 HIS A 40 3.557 -3.219 -5.970 1.00 0.48 N ATOM 609 CD2 HIS A 40 5.526 -4.053 -5.242 1.00 0.58 C ATOM 610 CE1 HIS A 40 3.970 -4.185 -6.811 1.00 0.63 C ATOM 611 NE2 HIS A 40 5.135 -4.721 -6.384 1.00 0.70 N ATOM 0 H HIS A 40 2.530 -2.414 -2.742 1.00 0.26 H new ATOM 0 HA HIS A 40 5.185 -3.195 -2.324 1.00 0.33 H new ATOM 0 HB2 HIS A 40 3.813 -1.317 -4.247 1.00 0.43 H new ATOM 0 HB3 HIS A 40 5.560 -1.455 -4.255 1.00 0.43 H new ATOM 0 HD1 HIS A 40 2.703 -2.665 -6.035 1.00 0.48 H new ATOM 0 HD2 HIS A 40 6.423 -4.220 -4.664 1.00 0.58 H new ATOM 0 HE1 HIS A 40 3.444 -4.490 -7.703 1.00 0.63 H new ATOM 619 N GLN A 41 6.534 -1.050 -1.671 1.00 0.38 N ATOM 620 CA GLN A 41 7.237 0.140 -1.242 1.00 0.35 C ATOM 621 C GLN A 41 7.037 1.255 -2.249 1.00 0.31 C ATOM 622 O GLN A 41 6.556 2.333 -1.918 1.00 0.28 O ATOM 623 CB GLN A 41 8.733 -0.158 -1.089 1.00 0.39 C ATOM 624 CG GLN A 41 9.467 1.066 -0.537 1.00 0.51 C ATOM 625 CD GLN A 41 10.941 0.750 -0.365 1.00 1.42 C ATOM 626 OE1 GLN A 41 11.303 -0.028 0.508 1.00 3.11 O ATOM 627 NE2 GLN A 41 11.812 1.353 -1.157 1.00 1.80 N ATOM 0 H GLN A 41 7.133 -1.864 -1.808 1.00 0.38 H new ATOM 0 HA GLN A 41 6.836 0.455 -0.278 1.00 0.35 H new ATOM 0 HB2 GLN A 41 8.875 -1.007 -0.420 1.00 0.39 H new ATOM 0 HB3 GLN A 41 9.155 -0.438 -2.054 1.00 0.39 H new ATOM 0 HG2 GLN A 41 9.344 1.911 -1.215 1.00 0.51 H new ATOM 0 HG3 GLN A 41 9.035 1.359 0.420 1.00 0.51 H new ATOM 0 HE21 GLN A 41 11.486 1.997 -1.877 1.00 1.80 H new ATOM 0 HE22 GLN A 41 12.810 1.174 -1.048 1.00 1.80 H new ATOM 636 N VAL A 42 7.408 0.986 -3.497 1.00 0.35 N ATOM 637 CA VAL A 42 7.357 2.007 -4.537 1.00 0.36 C ATOM 638 C VAL A 42 5.932 2.530 -4.717 1.00 0.33 C ATOM 639 O VAL A 42 5.725 3.665 -5.145 1.00 0.36 O ATOM 640 CB VAL A 42 7.987 1.458 -5.828 1.00 0.45 C ATOM 641 CG1 VAL A 42 6.983 1.002 -6.893 1.00 0.48 C ATOM 642 CG2 VAL A 42 8.946 2.489 -6.429 1.00 0.56 C ATOM 0 H VAL A 42 7.745 0.076 -3.811 1.00 0.35 H new ATOM 0 HA VAL A 42 7.948 2.874 -4.241 1.00 0.36 H new ATOM 0 HB VAL A 42 8.524 0.559 -5.524 1.00 0.45 H new ATOM 0 HG11 VAL A 42 7.521 0.631 -7.765 1.00 0.48 H new ATOM 0 HG12 VAL A 42 6.358 0.206 -6.487 1.00 0.48 H new ATOM 0 HG13 VAL A 42 6.355 1.844 -7.185 1.00 0.48 H new ATOM 0 HG21 VAL A 42 9.385 2.088 -7.342 1.00 0.56 H new ATOM 0 HG22 VAL A 42 8.399 3.403 -6.660 1.00 0.56 H new ATOM 0 HG23 VAL A 42 9.737 2.711 -5.713 1.00 0.56 H new ATOM 652 N CYS A 43 4.943 1.705 -4.365 1.00 0.30 N ATOM 653 CA CYS A 43 3.566 2.149 -4.441 1.00 0.28 C ATOM 654 C CYS A 43 3.231 3.006 -3.235 1.00 0.26 C ATOM 655 O CYS A 43 2.484 3.958 -3.386 1.00 0.27 O ATOM 656 CB CYS A 43 2.619 0.968 -4.384 1.00 0.27 C ATOM 657 SG CYS A 43 2.587 0.118 -6.000 1.00 0.31 S ATOM 0 H CYS A 43 5.073 0.749 -4.033 1.00 0.30 H new ATOM 0 HA CYS A 43 3.456 2.699 -5.375 1.00 0.28 H new ATOM 0 HB2 CYS A 43 2.935 0.275 -3.605 1.00 0.27 H new ATOM 0 HB3 CYS A 43 1.617 1.307 -4.122 1.00 0.27 H new ATOM 0 HG CYS A 43 1.684 -0.817 -5.980 1.00 0.31 H new ATOM 662 N VAL A 44 3.698 2.665 -2.030 1.00 0.25 N ATOM 663 CA VAL A 44 3.367 3.419 -0.836 1.00 0.24 C ATOM 664 C VAL A 44 3.802 4.866 -1.024 1.00 0.25 C ATOM 665 O VAL A 44 3.185 5.769 -0.472 1.00 0.24 O ATOM 666 CB VAL A 44 4.006 2.737 0.389 1.00 0.27 C ATOM 667 CG1 VAL A 44 5.272 3.415 0.915 1.00 0.31 C ATOM 668 CG2 VAL A 44 2.976 2.628 1.510 1.00 0.26 C ATOM 0 H VAL A 44 4.309 1.865 -1.864 1.00 0.25 H new ATOM 0 HA VAL A 44 2.291 3.433 -0.660 1.00 0.24 H new ATOM 0 HB VAL A 44 4.323 1.752 0.046 1.00 0.27 H new ATOM 0 HG11 VAL A 44 5.649 2.864 1.777 1.00 0.31 H new ATOM 0 HG12 VAL A 44 6.030 3.427 0.132 1.00 0.31 H new ATOM 0 HG13 VAL A 44 5.040 4.438 1.211 1.00 0.31 H new ATOM 0 HG21 VAL A 44 3.430 2.145 2.376 1.00 0.26 H new ATOM 0 HG22 VAL A 44 2.634 3.625 1.788 1.00 0.26 H new ATOM 0 HG23 VAL A 44 2.127 2.036 1.168 1.00 0.26 H new ATOM 678 N ASP A 45 4.856 5.057 -1.819 1.00 0.27 N ATOM 679 CA ASP A 45 5.404 6.365 -2.156 1.00 0.31 C ATOM 680 C ASP A 45 4.448 7.114 -3.081 1.00 0.32 C ATOM 681 O ASP A 45 3.761 8.029 -2.632 1.00 0.33 O ATOM 682 CB ASP A 45 6.797 6.201 -2.777 1.00 0.37 C ATOM 683 CG ASP A 45 7.376 7.533 -3.251 1.00 0.55 C ATOM 684 OD1 ASP A 45 7.014 8.564 -2.644 1.00 1.69 O ATOM 685 OD2 ASP A 45 8.176 7.493 -4.211 1.00 1.88 O ATOM 0 H ASP A 45 5.362 4.286 -2.255 1.00 0.27 H new ATOM 0 HA ASP A 45 5.513 6.962 -1.250 1.00 0.31 H new ATOM 0 HB2 ASP A 45 7.469 5.754 -2.045 1.00 0.37 H new ATOM 0 HB3 ASP A 45 6.739 5.511 -3.619 1.00 0.37 H new ATOM 690 N GLN A 46 4.329 6.706 -4.352 1.00 0.36 N ATOM 691 CA GLN A 46 3.436 7.393 -5.290 1.00 0.41 C ATOM 692 C GLN A 46 2.007 7.509 -4.746 1.00 0.38 C ATOM 693 O GLN A 46 1.277 8.436 -5.089 1.00 0.44 O ATOM 694 CB GLN A 46 3.422 6.694 -6.656 1.00 0.48 C ATOM 695 CG GLN A 46 4.706 6.950 -7.459 1.00 1.20 C ATOM 696 CD GLN A 46 4.390 7.241 -8.924 1.00 1.53 C ATOM 697 OE1 GLN A 46 4.466 8.376 -9.375 1.00 2.32 O ATOM 698 NE2 GLN A 46 3.998 6.234 -9.696 1.00 2.54 N ATOM 0 H GLN A 46 4.834 5.914 -4.749 1.00 0.36 H new ATOM 0 HA GLN A 46 3.830 8.402 -5.414 1.00 0.41 H new ATOM 0 HB2 GLN A 46 3.296 5.621 -6.511 1.00 0.48 H new ATOM 0 HB3 GLN A 46 2.563 7.041 -7.230 1.00 0.48 H new ATOM 0 HG2 GLN A 46 5.247 7.792 -7.027 1.00 1.20 H new ATOM 0 HG3 GLN A 46 5.361 6.081 -7.391 1.00 1.20 H new ATOM 0 HE21 GLN A 46 3.937 5.291 -9.312 1.00 2.54 H new ATOM 0 HE22 GLN A 46 3.758 6.404 -10.673 1.00 2.54 H new ATOM 707 N TRP A 47 1.595 6.576 -3.894 1.00 0.31 N ATOM 708 CA TRP A 47 0.310 6.622 -3.239 1.00 0.29 C ATOM 709 C TRP A 47 0.239 7.776 -2.258 1.00 0.30 C ATOM 710 O TRP A 47 -0.668 8.589 -2.341 1.00 0.35 O ATOM 711 CB TRP A 47 0.037 5.309 -2.520 1.00 0.27 C ATOM 712 CG TRP A 47 -1.344 5.233 -1.983 1.00 0.26 C ATOM 713 CD1 TRP A 47 -1.697 5.051 -0.693 1.00 0.27 C ATOM 714 CD2 TRP A 47 -2.581 5.379 -2.734 1.00 0.30 C ATOM 715 NE1 TRP A 47 -3.074 5.041 -0.604 1.00 0.29 N ATOM 716 CE2 TRP A 47 -3.662 5.188 -1.838 1.00 0.29 C ATOM 717 CE3 TRP A 47 -2.899 5.634 -4.085 1.00 0.41 C ATOM 718 CZ2 TRP A 47 -4.992 5.196 -2.265 1.00 0.34 C ATOM 719 CZ3 TRP A 47 -4.235 5.726 -4.509 1.00 0.48 C ATOM 720 CH2 TRP A 47 -5.287 5.482 -3.608 1.00 0.44 C ATOM 0 H TRP A 47 2.156 5.762 -3.642 1.00 0.31 H new ATOM 0 HA TRP A 47 -0.452 6.775 -4.003 1.00 0.29 H new ATOM 0 HB2 TRP A 47 0.202 4.480 -3.208 1.00 0.27 H new ATOM 0 HB3 TRP A 47 0.748 5.191 -1.703 1.00 0.27 H new ATOM 0 HD1 TRP A 47 -1.013 4.933 0.135 1.00 0.27 H new ATOM 0 HE1 TRP A 47 -3.591 4.937 0.269 1.00 0.29 H new ATOM 0 HE3 TRP A 47 -2.103 5.760 -4.804 1.00 0.41 H new ATOM 0 HZ2 TRP A 47 -5.788 4.984 -1.567 1.00 0.34 H new ATOM 0 HZ3 TRP A 47 -4.456 5.986 -5.534 1.00 0.48 H new ATOM 0 HH2 TRP A 47 -6.312 5.514 -3.946 1.00 0.44 H new ATOM 731 N LEU A 48 1.186 7.865 -1.331 1.00 0.28 N ATOM 732 CA LEU A 48 1.283 8.989 -0.420 1.00 0.30 C ATOM 733 C LEU A 48 1.270 10.323 -1.167 1.00 0.36 C ATOM 734 O LEU A 48 0.711 11.294 -0.662 1.00 0.46 O ATOM 735 CB LEU A 48 2.539 8.829 0.452 1.00 0.26 C ATOM 736 CG LEU A 48 2.173 8.343 1.858 1.00 0.35 C ATOM 737 CD1 LEU A 48 3.436 7.941 2.622 1.00 0.37 C ATOM 738 CD2 LEU A 48 1.436 9.418 2.667 1.00 0.50 C ATOM 0 H LEU A 48 1.907 7.157 -1.193 1.00 0.28 H new ATOM 0 HA LEU A 48 0.407 8.997 0.229 1.00 0.30 H new ATOM 0 HB2 LEU A 48 3.223 8.120 -0.015 1.00 0.26 H new ATOM 0 HB3 LEU A 48 3.064 9.782 0.518 1.00 0.26 H new ATOM 0 HG LEU A 48 1.511 7.486 1.734 1.00 0.35 H new ATOM 0 HD11 LEU A 48 3.164 7.597 3.620 1.00 0.37 H new ATOM 0 HD12 LEU A 48 3.944 7.138 2.088 1.00 0.37 H new ATOM 0 HD13 LEU A 48 4.101 8.801 2.703 1.00 0.37 H new ATOM 0 HD21 LEU A 48 1.197 9.029 3.657 1.00 0.50 H new ATOM 0 HD22 LEU A 48 2.072 10.298 2.767 1.00 0.50 H new ATOM 0 HD23 LEU A 48 0.515 9.693 2.153 1.00 0.50 H new ATOM 750 N ILE A 49 1.872 10.380 -2.359 1.00 0.37 N ATOM 751 CA ILE A 49 1.830 11.552 -3.212 1.00 0.45 C ATOM 752 C ILE A 49 0.389 11.853 -3.652 1.00 0.54 C ATOM 753 O ILE A 49 0.004 13.020 -3.684 1.00 0.69 O ATOM 754 CB ILE A 49 2.797 11.366 -4.393 1.00 0.50 C ATOM 755 CG1 ILE A 49 4.239 11.114 -3.938 1.00 0.55 C ATOM 756 CG2 ILE A 49 2.728 12.544 -5.365 1.00 0.60 C ATOM 757 CD1 ILE A 49 4.914 12.351 -3.373 1.00 0.69 C ATOM 0 H ILE A 49 2.404 9.604 -2.754 1.00 0.37 H new ATOM 0 HA ILE A 49 2.164 12.427 -2.655 1.00 0.45 H new ATOM 0 HB ILE A 49 2.469 10.471 -4.921 1.00 0.50 H new ATOM 0 HG12 ILE A 49 4.242 10.329 -3.182 1.00 0.55 H new ATOM 0 HG13 ILE A 49 4.820 10.745 -4.783 1.00 0.55 H new ATOM 0 HG21 ILE A 49 3.424 12.379 -6.187 1.00 0.60 H new ATOM 0 HG22 ILE A 49 1.716 12.632 -5.759 1.00 0.60 H new ATOM 0 HG23 ILE A 49 2.995 13.463 -4.843 1.00 0.60 H new ATOM 0 HD11 ILE A 49 5.931 12.104 -3.070 1.00 0.69 H new ATOM 0 HD12 ILE A 49 4.941 13.130 -4.134 1.00 0.69 H new ATOM 0 HD13 ILE A 49 4.354 12.708 -2.508 1.00 0.69 H new ATOM 769 N THR A 50 -0.413 10.846 -4.022 1.00 0.56 N ATOM 770 CA THR A 50 -1.792 11.070 -4.442 1.00 0.67 C ATOM 771 C THR A 50 -2.738 11.075 -3.233 1.00 0.54 C ATOM 772 O THR A 50 -3.247 12.118 -2.826 1.00 0.60 O ATOM 773 CB THR A 50 -2.198 10.021 -5.491 1.00 0.83 C ATOM 774 OG1 THR A 50 -1.993 8.705 -5.020 1.00 1.95 O ATOM 775 CG2 THR A 50 -1.383 10.181 -6.775 1.00 1.86 C ATOM 0 H THR A 50 -0.124 9.868 -4.037 1.00 0.56 H new ATOM 0 HA THR A 50 -1.869 12.053 -4.907 1.00 0.67 H new ATOM 0 HB THR A 50 -3.257 10.184 -5.689 1.00 0.83 H new ATOM 0 HG1 THR A 50 -2.263 8.065 -5.711 1.00 1.95 H new ATOM 0 HG21 THR A 50 -1.692 9.426 -7.498 1.00 1.86 H new ATOM 0 HG22 THR A 50 -1.552 11.174 -7.192 1.00 1.86 H new ATOM 0 HG23 THR A 50 -0.323 10.057 -6.551 1.00 1.86 H new ATOM 783 N ASN A 51 -3.018 9.902 -2.668 1.00 0.46 N ATOM 784 CA ASN A 51 -3.952 9.721 -1.573 1.00 0.47 C ATOM 785 C ASN A 51 -3.210 9.663 -0.243 1.00 0.53 C ATOM 786 O ASN A 51 -2.632 8.645 0.125 1.00 1.08 O ATOM 787 CB ASN A 51 -4.733 8.424 -1.783 1.00 0.78 C ATOM 788 CG ASN A 51 -6.025 8.670 -2.543 1.00 2.03 C ATOM 789 OD1 ASN A 51 -6.022 8.992 -3.722 1.00 3.37 O ATOM 790 ND2 ASN A 51 -7.162 8.553 -1.871 1.00 2.52 N ATOM 0 H ASN A 51 -2.586 9.030 -2.973 1.00 0.46 H new ATOM 0 HA ASN A 51 -4.640 10.566 -1.551 1.00 0.47 H new ATOM 0 HB2 ASN A 51 -4.117 7.712 -2.332 1.00 0.78 H new ATOM 0 HB3 ASN A 51 -4.958 7.973 -0.817 1.00 0.78 H new ATOM 0 HD21 ASN A 51 -8.051 8.733 -2.338 1.00 2.52 H new ATOM 0 HD22 ASN A 51 -7.148 8.283 -0.887 1.00 2.52 H new ATOM 797 N LYS A 52 -3.341 10.715 0.563 1.00 0.53 N ATOM 798 CA LYS A 52 -2.742 10.775 1.894 1.00 0.62 C ATOM 799 C LYS A 52 -3.527 9.966 2.942 1.00 0.54 C ATOM 800 O LYS A 52 -3.401 10.225 4.136 1.00 0.56 O ATOM 801 CB LYS A 52 -2.634 12.260 2.281 1.00 0.86 C ATOM 802 CG LYS A 52 -1.425 12.552 3.175 1.00 1.66 C ATOM 803 CD LYS A 52 -1.275 14.069 3.318 1.00 2.04 C ATOM 804 CE LYS A 52 -0.130 14.408 4.278 1.00 3.35 C ATOM 805 NZ LYS A 52 -0.596 15.205 5.433 1.00 4.53 N ATOM 0 H LYS A 52 -3.867 11.552 0.310 1.00 0.53 H new ATOM 0 HA LYS A 52 -1.755 10.312 1.869 1.00 0.62 H new ATOM 0 HB2 LYS A 52 -2.565 12.863 1.376 1.00 0.86 H new ATOM 0 HB3 LYS A 52 -3.544 12.564 2.798 1.00 0.86 H new ATOM 0 HG2 LYS A 52 -1.559 12.092 4.154 1.00 1.66 H new ATOM 0 HG3 LYS A 52 -0.522 12.122 2.742 1.00 1.66 H new ATOM 0 HD2 LYS A 52 -1.083 14.515 2.342 1.00 2.04 H new ATOM 0 HD3 LYS A 52 -2.206 14.499 3.687 1.00 2.04 H new ATOM 0 HE2 LYS A 52 0.329 13.486 4.635 1.00 3.35 H new ATOM 0 HE3 LYS A 52 0.641 14.962 3.742 1.00 3.35 H new ATOM 0 HZ1 LYS A 52 0.209 15.413 6.058 1.00 4.53 H new ATOM 0 HZ2 LYS A 52 -1.012 16.096 5.095 1.00 4.53 H new ATOM 0 HZ3 LYS A 52 -1.313 14.667 5.960 1.00 4.53 H new ATOM 819 N LYS A 53 -4.348 8.993 2.527 1.00 0.48 N ATOM 820 CA LYS A 53 -5.180 8.176 3.399 1.00 0.42 C ATOM 821 C LYS A 53 -5.041 6.732 2.964 1.00 0.42 C ATOM 822 O LYS A 53 -4.566 6.434 1.866 1.00 0.50 O ATOM 823 CB LYS A 53 -6.655 8.599 3.341 1.00 0.43 C ATOM 824 CG LYS A 53 -6.850 10.027 3.858 1.00 0.52 C ATOM 825 CD LYS A 53 -7.034 11.062 2.750 1.00 1.63 C ATOM 826 CE LYS A 53 -8.476 10.991 2.251 1.00 1.82 C ATOM 827 NZ LYS A 53 -8.755 12.038 1.244 1.00 2.97 N ATOM 0 H LYS A 53 -4.450 8.750 1.542 1.00 0.48 H new ATOM 0 HA LYS A 53 -4.848 8.306 4.429 1.00 0.42 H new ATOM 0 HB2 LYS A 53 -7.014 8.530 2.314 1.00 0.43 H new ATOM 0 HB3 LYS A 53 -7.256 7.911 3.935 1.00 0.43 H new ATOM 0 HG2 LYS A 53 -7.721 10.051 4.513 1.00 0.52 H new ATOM 0 HG3 LYS A 53 -5.988 10.306 4.464 1.00 0.52 H new ATOM 0 HD2 LYS A 53 -6.812 12.061 3.125 1.00 1.63 H new ATOM 0 HD3 LYS A 53 -6.341 10.868 1.932 1.00 1.63 H new ATOM 0 HE2 LYS A 53 -8.664 10.009 1.817 1.00 1.82 H new ATOM 0 HE3 LYS A 53 -9.159 11.104 3.093 1.00 1.82 H new ATOM 0 HZ1 LYS A 53 -9.742 11.960 0.927 1.00 2.97 H new ATOM 0 HZ2 LYS A 53 -8.599 12.976 1.666 1.00 2.97 H new ATOM 0 HZ3 LYS A 53 -8.120 11.915 0.430 1.00 2.97 H new ATOM 841 N CYS A 54 -5.474 5.833 3.837 1.00 0.36 N ATOM 842 CA CYS A 54 -5.307 4.416 3.605 1.00 0.30 C ATOM 843 C CYS A 54 -6.250 4.026 2.464 1.00 0.29 C ATOM 844 O CYS A 54 -7.416 4.414 2.502 1.00 0.34 O ATOM 845 CB CYS A 54 -5.702 3.711 4.892 1.00 0.40 C ATOM 846 SG CYS A 54 -5.378 1.931 4.761 1.00 0.54 S ATOM 0 H CYS A 54 -5.944 6.066 4.712 1.00 0.36 H new ATOM 0 HA CYS A 54 -4.286 4.147 3.335 1.00 0.30 H new ATOM 0 HB2 CYS A 54 -5.143 4.128 5.729 1.00 0.40 H new ATOM 0 HB3 CYS A 54 -6.759 3.881 5.098 1.00 0.40 H new ATOM 0 HG CYS A 54 -5.657 1.355 5.892 1.00 0.54 H new ATOM 851 N PRO A 55 -5.807 3.265 1.455 1.00 0.28 N ATOM 852 CA PRO A 55 -6.694 2.860 0.382 1.00 0.32 C ATOM 853 C PRO A 55 -7.779 1.890 0.865 1.00 0.37 C ATOM 854 O PRO A 55 -8.851 1.856 0.271 1.00 0.51 O ATOM 855 CB PRO A 55 -5.811 2.228 -0.690 1.00 0.33 C ATOM 856 CG PRO A 55 -4.416 2.104 -0.097 1.00 0.56 C ATOM 857 CD PRO A 55 -4.490 2.675 1.316 1.00 0.29 C ATOM 0 HA PRO A 55 -7.235 3.720 -0.013 1.00 0.32 H new ATOM 0 HB2 PRO A 55 -6.196 1.250 -0.980 1.00 0.33 H new ATOM 0 HB3 PRO A 55 -5.795 2.844 -1.589 1.00 0.33 H new ATOM 0 HG2 PRO A 55 -4.095 1.063 -0.078 1.00 0.56 H new ATOM 0 HG3 PRO A 55 -3.690 2.651 -0.698 1.00 0.56 H new ATOM 0 HD2 PRO A 55 -4.335 1.892 2.059 1.00 0.29 H new ATOM 0 HD3 PRO A 55 -3.712 3.422 1.473 1.00 0.29 H new ATOM 865 N ILE A 56 -7.519 1.086 1.908 1.00 0.35 N ATOM 866 CA ILE A 56 -8.517 0.175 2.446 1.00 0.42 C ATOM 867 C ILE A 56 -9.329 0.913 3.498 1.00 0.49 C ATOM 868 O ILE A 56 -10.507 1.192 3.296 1.00 0.61 O ATOM 869 CB ILE A 56 -7.889 -1.096 3.047 1.00 0.48 C ATOM 870 CG1 ILE A 56 -7.058 -1.889 2.031 1.00 0.53 C ATOM 871 CG2 ILE A 56 -9.005 -2.009 3.563 1.00 0.62 C ATOM 872 CD1 ILE A 56 -5.622 -1.378 1.959 1.00 1.08 C ATOM 0 H ILE A 56 -6.621 1.055 2.390 1.00 0.35 H new ATOM 0 HA ILE A 56 -9.159 -0.154 1.629 1.00 0.42 H new ATOM 0 HB ILE A 56 -7.224 -0.774 3.848 1.00 0.48 H new ATOM 0 HG12 ILE A 56 -7.056 -2.944 2.306 1.00 0.53 H new ATOM 0 HG13 ILE A 56 -7.520 -1.817 1.047 1.00 0.53 H new ATOM 0 HG21 ILE A 56 -8.568 -2.912 3.990 1.00 0.62 H new ATOM 0 HG22 ILE A 56 -9.578 -1.486 4.328 1.00 0.62 H new ATOM 0 HG23 ILE A 56 -9.664 -2.280 2.738 1.00 0.62 H new ATOM 0 HD11 ILE A 56 -5.064 -1.964 1.229 1.00 1.08 H new ATOM 0 HD12 ILE A 56 -5.623 -0.330 1.659 1.00 1.08 H new ATOM 0 HD13 ILE A 56 -5.152 -1.475 2.938 1.00 1.08 H new ATOM 884 N CYS A 57 -8.709 1.191 4.650 1.00 0.46 N ATOM 885 CA CYS A 57 -9.437 1.686 5.801 1.00 0.51 C ATOM 886 C CYS A 57 -9.947 3.115 5.546 1.00 0.44 C ATOM 887 O CYS A 57 -10.854 3.564 6.240 1.00 0.47 O ATOM 888 CB CYS A 57 -8.586 1.524 7.081 1.00 0.59 C ATOM 889 SG CYS A 57 -6.853 2.100 6.983 1.00 0.62 S ATOM 0 H CYS A 57 -7.706 1.079 4.800 1.00 0.46 H new ATOM 0 HA CYS A 57 -10.333 1.087 5.965 1.00 0.51 H new ATOM 0 HB2 CYS A 57 -9.080 2.062 7.890 1.00 0.59 H new ATOM 0 HB3 CYS A 57 -8.581 0.469 7.357 1.00 0.59 H new ATOM 0 HG CYS A 57 -6.461 2.089 5.743 1.00 0.62 H new ATOM 894 N ARG A 58 -9.436 3.812 4.518 1.00 0.40 N ATOM 895 CA ARG A 58 -9.979 5.083 4.040 1.00 0.41 C ATOM 896 C ARG A 58 -9.802 6.184 5.082 1.00 0.44 C ATOM 897 O ARG A 58 -10.561 7.148 5.086 1.00 0.56 O ATOM 898 CB ARG A 58 -11.446 4.872 3.604 1.00 0.46 C ATOM 899 CG ARG A 58 -11.848 5.636 2.336 1.00 0.63 C ATOM 900 CD ARG A 58 -11.735 7.158 2.484 1.00 1.59 C ATOM 901 NE ARG A 58 -12.429 7.882 1.406 1.00 2.11 N ATOM 902 CZ ARG A 58 -12.096 7.914 0.109 1.00 2.37 C ATOM 903 NH1 ARG A 58 -11.011 7.275 -0.327 1.00 3.23 N ATOM 904 NH2 ARG A 58 -12.855 8.593 -0.753 1.00 2.76 N ATOM 0 H ARG A 58 -8.621 3.499 3.991 1.00 0.40 H new ATOM 0 HA ARG A 58 -9.424 5.424 3.166 1.00 0.41 H new ATOM 0 HB2 ARG A 58 -11.614 3.808 3.440 1.00 0.46 H new ATOM 0 HB3 ARG A 58 -12.102 5.176 4.420 1.00 0.46 H new ATOM 0 HG2 ARG A 58 -11.217 5.310 1.509 1.00 0.63 H new ATOM 0 HG3 ARG A 58 -12.874 5.378 2.075 1.00 0.63 H new ATOM 0 HD2 ARG A 58 -12.151 7.458 3.446 1.00 1.59 H new ATOM 0 HD3 ARG A 58 -10.683 7.442 2.489 1.00 1.59 H new ATOM 0 HE ARG A 58 -13.254 8.418 1.677 1.00 2.11 H new ATOM 0 HH11 ARG A 58 -10.427 6.756 0.329 1.00 3.23 H new ATOM 0 HH12 ARG A 58 -10.765 7.305 -1.316 1.00 3.23 H new ATOM 0 HH21 ARG A 58 -13.685 9.085 -0.423 1.00 2.76 H new ATOM 0 HH22 ARG A 58 -12.605 8.620 -1.741 1.00 2.76 H new ATOM 918 N VAL A 59 -8.757 6.101 5.908 1.00 0.39 N ATOM 919 CA VAL A 59 -8.475 7.113 6.911 1.00 0.40 C ATOM 920 C VAL A 59 -7.057 7.600 6.771 1.00 0.37 C ATOM 921 O VAL A 59 -6.166 6.859 6.370 1.00 0.33 O ATOM 922 CB VAL A 59 -8.687 6.591 8.332 1.00 0.43 C ATOM 923 CG1 VAL A 59 -9.928 5.723 8.400 1.00 0.48 C ATOM 924 CG2 VAL A 59 -7.499 5.807 8.888 1.00 0.43 C ATOM 0 H VAL A 59 -8.088 5.331 5.896 1.00 0.39 H new ATOM 0 HA VAL A 59 -9.173 7.933 6.743 1.00 0.40 H new ATOM 0 HB VAL A 59 -8.803 7.479 8.954 1.00 0.43 H new ATOM 0 HG11 VAL A 59 -10.063 5.360 9.419 1.00 0.48 H new ATOM 0 HG12 VAL A 59 -10.798 6.309 8.105 1.00 0.48 H new ATOM 0 HG13 VAL A 59 -9.816 4.875 7.725 1.00 0.48 H new ATOM 0 HG21 VAL A 59 -7.726 5.470 9.899 1.00 0.43 H new ATOM 0 HG22 VAL A 59 -7.304 4.943 8.253 1.00 0.43 H new ATOM 0 HG23 VAL A 59 -6.618 6.448 8.909 1.00 0.43 H new ATOM 934 N ASP A 60 -6.826 8.840 7.147 1.00 0.40 N ATOM 935 CA ASP A 60 -5.519 9.420 7.127 1.00 0.38 C ATOM 936 C ASP A 60 -4.694 8.676 8.156 1.00 0.37 C ATOM 937 O ASP A 60 -5.106 8.531 9.301 1.00 0.43 O ATOM 938 CB ASP A 60 -5.581 10.919 7.454 1.00 0.44 C ATOM 939 CG ASP A 60 -6.658 11.678 6.671 1.00 0.53 C ATOM 940 OD1 ASP A 60 -7.853 11.402 6.924 1.00 1.65 O ATOM 941 OD2 ASP A 60 -6.281 12.482 5.788 1.00 1.87 O ATOM 0 H ASP A 60 -7.555 9.473 7.477 1.00 0.40 H new ATOM 0 HA ASP A 60 -5.072 9.333 6.137 1.00 0.38 H new ATOM 0 HB2 ASP A 60 -5.767 11.041 8.521 1.00 0.44 H new ATOM 0 HB3 ASP A 60 -4.610 11.367 7.246 1.00 0.44 H new ATOM 946 N ILE A 61 -3.530 8.188 7.736 1.00 0.40 N ATOM 947 CA ILE A 61 -2.640 7.404 8.566 1.00 0.49 C ATOM 948 C ILE A 61 -2.320 8.104 9.894 1.00 0.52 C ATOM 949 O ILE A 61 -2.051 7.435 10.886 1.00 0.67 O ATOM 950 CB ILE A 61 -1.393 7.063 7.747 1.00 0.59 C ATOM 951 CG1 ILE A 61 -1.807 6.396 6.422 1.00 0.62 C ATOM 952 CG2 ILE A 61 -0.503 6.115 8.536 1.00 0.75 C ATOM 953 CD1 ILE A 61 -1.632 7.355 5.245 1.00 0.63 C ATOM 0 H ILE A 61 -3.178 8.333 6.790 1.00 0.40 H new ATOM 0 HA ILE A 61 -3.130 6.475 8.858 1.00 0.49 H new ATOM 0 HB ILE A 61 -0.844 7.980 7.534 1.00 0.59 H new ATOM 0 HG12 ILE A 61 -1.206 5.501 6.258 1.00 0.62 H new ATOM 0 HG13 ILE A 61 -2.847 6.075 6.482 1.00 0.62 H new ATOM 0 HG21 ILE A 61 0.384 5.875 7.949 1.00 0.75 H new ATOM 0 HG22 ILE A 61 -0.202 6.591 9.470 1.00 0.75 H new ATOM 0 HG23 ILE A 61 -1.052 5.199 8.756 1.00 0.75 H new ATOM 0 HD11 ILE A 61 -1.932 6.858 4.323 1.00 0.63 H new ATOM 0 HD12 ILE A 61 -2.253 8.238 5.399 1.00 0.63 H new ATOM 0 HD13 ILE A 61 -0.587 7.655 5.172 1.00 0.63 H new