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 -132:sc= 0.668 USER MOD Set 1.2: A 37 HIS : no HD1:sc= 0.231 K(o=-47,f=-49) USER MOD Set 1.3: A 54 CYS SG : rot -112:sc= -25.9! USER MOD Set 1.4: A 57 CYS SG : rot 1:sc= -22.4! USER MOD Set 2.1: A 17 CYS SG : rot 80:sc= 0.373 USER MOD Set 2.2: A 20 CYS SG : rot 28:sc= -5.07! USER MOD Set 2.3: A 40 HIS : no HE2:sc= -0.621 K(o=-11,f=-11) USER MOD Set 2.4: A 43 CYS SG : rot -176:sc= -5.21! USER MOD Single : A 16 LYS NZ :NH3+ -157:sc= 0.777 (180deg=0.474) USER MOD Single : A 18 THR OG1 : rot -82:sc= 1.69 USER MOD Single : A 22 SER OG : rot 180:sc=-0.00816 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.235 X(o=-0.23,f=0) USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= 0.0135 X(o=0.014,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 167:sc= 0.765 (180deg=0.267) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.808 -7.792 4.131 1.00 0.62 N ATOM 186 CA GLU A 14 -0.763 -7.879 3.134 1.00 0.73 C ATOM 187 C GLU A 14 -1.215 -8.807 2.000 1.00 0.98 C ATOM 188 O GLU A 14 -1.280 -10.023 2.157 1.00 1.36 O ATOM 189 CB GLU A 14 0.564 -8.309 3.784 1.00 1.45 C ATOM 190 CG GLU A 14 0.583 -9.641 4.550 1.00 2.57 C ATOM 191 CD GLU A 14 1.954 -9.862 5.196 1.00 3.73 C ATOM 192 OE1 GLU A 14 2.962 -9.732 4.463 1.00 3.77 O ATOM 193 OE2 GLU A 14 1.989 -10.150 6.411 1.00 5.13 O ATOM 0 HA GLU A 14 -0.579 -6.900 2.692 1.00 0.73 H new ATOM 0 HB2 GLU A 14 1.320 -8.361 3.001 1.00 1.45 H new ATOM 0 HB3 GLU A 14 0.872 -7.522 4.472 1.00 1.45 H new ATOM 0 HG2 GLU A 14 -0.192 -9.639 5.317 1.00 2.57 H new ATOM 0 HG3 GLU A 14 0.357 -10.463 3.870 1.00 2.57 H new ATOM 200 N GLU A 15 -1.609 -8.240 0.860 1.00 1.20 N ATOM 201 CA GLU A 15 -2.312 -8.984 -0.161 1.00 1.40 C ATOM 202 C GLU A 15 -2.177 -8.278 -1.508 1.00 1.43 C ATOM 203 O GLU A 15 -1.247 -7.504 -1.734 1.00 2.65 O ATOM 204 CB GLU A 15 -3.778 -9.187 0.269 1.00 1.58 C ATOM 205 CG GLU A 15 -4.253 -10.584 -0.146 1.00 2.03 C ATOM 206 CD GLU A 15 -5.771 -10.628 -0.291 1.00 2.30 C ATOM 207 OE1 GLU A 15 -6.227 -10.164 -1.360 1.00 3.32 O ATOM 208 OE2 GLU A 15 -6.438 -11.121 0.644 1.00 2.66 O ATOM 0 H GLU A 15 -1.447 -7.260 0.628 1.00 1.20 H new ATOM 0 HA GLU A 15 -1.871 -9.974 -0.282 1.00 1.40 H new ATOM 0 HB2 GLU A 15 -3.870 -9.068 1.349 1.00 1.58 H new ATOM 0 HB3 GLU A 15 -4.410 -8.427 -0.190 1.00 1.58 H new ATOM 0 HG2 GLU A 15 -3.786 -10.864 -1.090 1.00 2.03 H new ATOM 0 HG3 GLU A 15 -3.934 -11.315 0.597 1.00 2.03 H new ATOM 215 N LYS A 16 -3.104 -8.575 -2.417 1.00 0.72 N ATOM 216 CA LYS A 16 -3.229 -7.969 -3.731 1.00 0.58 C ATOM 217 C LYS A 16 -3.093 -6.446 -3.621 1.00 0.51 C ATOM 218 O LYS A 16 -3.791 -5.814 -2.829 1.00 0.69 O ATOM 219 CB LYS A 16 -4.580 -8.431 -4.311 1.00 0.76 C ATOM 220 CG LYS A 16 -5.005 -7.726 -5.605 1.00 1.89 C ATOM 221 CD LYS A 16 -5.967 -6.561 -5.338 1.00 3.20 C ATOM 222 CE LYS A 16 -6.154 -5.719 -6.601 1.00 4.95 C ATOM 223 NZ LYS A 16 -6.983 -6.389 -7.626 1.00 5.74 N ATOM 0 H LYS A 16 -3.821 -9.280 -2.244 1.00 0.72 H new ATOM 0 HA LYS A 16 -2.435 -8.282 -4.410 1.00 0.58 H new ATOM 0 HB2 LYS A 16 -4.530 -9.504 -4.499 1.00 0.76 H new ATOM 0 HB3 LYS A 16 -5.354 -8.275 -3.559 1.00 0.76 H new ATOM 0 HG2 LYS A 16 -4.120 -7.354 -6.122 1.00 1.89 H new ATOM 0 HG3 LYS A 16 -5.483 -8.446 -6.269 1.00 1.89 H new ATOM 0 HD2 LYS A 16 -6.931 -6.947 -5.005 1.00 3.20 H new ATOM 0 HD3 LYS A 16 -5.578 -5.938 -4.533 1.00 3.20 H new ATOM 0 HE2 LYS A 16 -6.616 -4.769 -6.332 1.00 4.95 H new ATOM 0 HE3 LYS A 16 -5.177 -5.489 -7.026 1.00 4.95 H new ATOM 0 HZ1 LYS A 16 -6.768 -5.990 -8.562 1.00 5.74 H new ATOM 0 HZ2 LYS A 16 -6.776 -7.408 -7.628 1.00 5.74 H new ATOM 0 HZ3 LYS A 16 -7.989 -6.241 -7.410 1.00 5.74 H new ATOM 237 N CYS A 17 -2.208 -5.847 -4.422 1.00 0.39 N ATOM 238 CA CYS A 17 -1.987 -4.422 -4.406 1.00 0.34 C ATOM 239 C CYS A 17 -3.246 -3.748 -4.946 1.00 0.36 C ATOM 240 O CYS A 17 -3.814 -4.144 -5.964 1.00 0.43 O ATOM 241 CB CYS A 17 -0.785 -4.058 -5.286 1.00 0.33 C ATOM 242 SG CYS A 17 0.046 -2.516 -4.794 1.00 0.46 S ATOM 0 H CYS A 17 -1.630 -6.348 -5.096 1.00 0.39 H new ATOM 0 HA CYS A 17 -1.777 -4.087 -3.390 1.00 0.34 H new ATOM 0 HB2 CYS A 17 -0.063 -4.874 -5.255 1.00 0.33 H new ATOM 0 HB3 CYS A 17 -1.118 -3.966 -6.320 1.00 0.33 H new ATOM 0 HG CYS A 17 0.830 -2.749 -3.783 1.00 0.46 H new ATOM 247 N THR A 18 -3.667 -2.682 -4.292 1.00 0.45 N ATOM 248 CA THR A 18 -4.842 -1.946 -4.705 1.00 0.45 C ATOM 249 C THR A 18 -4.425 -0.760 -5.549 1.00 0.36 C ATOM 250 O THR A 18 -5.137 -0.375 -6.467 1.00 0.43 O ATOM 251 CB THR A 18 -5.637 -1.503 -3.483 1.00 0.62 C ATOM 252 OG1 THR A 18 -4.810 -0.800 -2.585 1.00 2.85 O ATOM 253 CG2 THR A 18 -6.238 -2.713 -2.765 1.00 2.08 C ATOM 0 H THR A 18 -3.206 -2.305 -3.464 1.00 0.45 H new ATOM 0 HA THR A 18 -5.485 -2.588 -5.307 1.00 0.45 H new ATOM 0 HB THR A 18 -6.440 -0.850 -3.825 1.00 0.62 H new ATOM 0 HG1 THR A 18 -4.304 -1.437 -2.039 1.00 2.85 H new ATOM 0 HG21 THR A 18 -6.802 -2.377 -1.895 1.00 2.08 H new ATOM 0 HG22 THR A 18 -6.903 -3.246 -3.445 1.00 2.08 H new ATOM 0 HG23 THR A 18 -5.438 -3.379 -2.443 1.00 2.08 H new ATOM 261 N ILE A 19 -3.259 -0.188 -5.255 1.00 0.32 N ATOM 262 CA ILE A 19 -2.734 0.951 -5.968 1.00 0.37 C ATOM 263 C ILE A 19 -2.355 0.515 -7.378 1.00 0.43 C ATOM 264 O ILE A 19 -2.598 1.246 -8.332 1.00 0.50 O ATOM 265 CB ILE A 19 -1.564 1.522 -5.157 1.00 0.37 C ATOM 266 CG1 ILE A 19 -2.107 2.142 -3.854 1.00 0.34 C ATOM 267 CG2 ILE A 19 -0.795 2.575 -5.953 1.00 0.46 C ATOM 268 CD1 ILE A 19 -1.870 1.247 -2.641 1.00 0.33 C ATOM 0 H ILE A 19 -2.652 -0.515 -4.503 1.00 0.32 H new ATOM 0 HA ILE A 19 -3.468 1.749 -6.079 1.00 0.37 H new ATOM 0 HB ILE A 19 -0.874 0.711 -4.926 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -1.630 3.108 -3.688 1.00 0.34 H new ATOM 0 HG13 ILE A 19 -3.176 2.328 -3.961 1.00 0.34 H new ATOM 0 HG21 ILE A 19 0.027 2.959 -5.349 1.00 0.46 H new ATOM 0 HG22 ILE A 19 -0.398 2.125 -6.863 1.00 0.46 H new ATOM 0 HG23 ILE A 19 -1.465 3.394 -6.216 1.00 0.46 H new ATOM 0 HD11 ILE A 19 -2.271 1.729 -1.749 1.00 0.33 H new ATOM 0 HD12 ILE A 19 -2.370 0.290 -2.792 1.00 0.33 H new ATOM 0 HD13 ILE A 19 -0.800 1.082 -2.514 1.00 0.33 H new ATOM 280 N CYS A 20 -1.809 -0.697 -7.515 1.00 0.46 N ATOM 281 CA CYS A 20 -1.520 -1.247 -8.833 1.00 0.57 C ATOM 282 C CYS A 20 -2.731 -2.015 -9.391 1.00 0.55 C ATOM 283 O CYS A 20 -2.587 -2.756 -10.360 1.00 0.68 O ATOM 284 CB CYS A 20 -0.299 -2.169 -8.767 1.00 0.70 C ATOM 285 SG CYS A 20 1.143 -1.333 -8.035 1.00 0.86 S ATOM 0 H CYS A 20 -1.562 -1.307 -6.735 1.00 0.46 H new ATOM 0 HA CYS A 20 -1.304 -0.416 -9.505 1.00 0.57 H new ATOM 0 HB2 CYS A 20 -0.543 -3.054 -8.179 1.00 0.70 H new ATOM 0 HB3 CYS A 20 -0.049 -2.513 -9.771 1.00 0.70 H new ATOM 0 HG CYS A 20 0.739 -0.408 -7.216 1.00 0.86 H new ATOM 290 N LEU A 21 -3.905 -1.894 -8.753 1.00 0.46 N ATOM 291 CA LEU A 21 -5.137 -2.651 -8.998 1.00 0.56 C ATOM 292 C LEU A 21 -4.964 -4.150 -9.268 1.00 0.80 C ATOM 293 O LEU A 21 -5.870 -4.816 -9.770 1.00 1.39 O ATOM 294 CB LEU A 21 -6.013 -1.962 -10.045 1.00 0.63 C ATOM 295 CG LEU A 21 -7.034 -1.031 -9.382 1.00 0.67 C ATOM 296 CD1 LEU A 21 -6.492 0.391 -9.281 1.00 0.79 C ATOM 297 CD2 LEU A 21 -8.342 -1.028 -10.176 1.00 0.80 C ATOM 0 H LEU A 21 -4.024 -1.216 -8.000 1.00 0.46 H new ATOM 0 HA LEU A 21 -5.661 -2.636 -8.042 1.00 0.56 H new ATOM 0 HB2 LEU A 21 -5.386 -1.391 -10.730 1.00 0.63 H new ATOM 0 HB3 LEU A 21 -6.533 -2.713 -10.640 1.00 0.63 H new ATOM 0 HG LEU A 21 -7.224 -1.403 -8.375 1.00 0.67 H new ATOM 0 HD11 LEU A 21 -7.236 1.031 -8.807 1.00 0.79 H new ATOM 0 HD12 LEU A 21 -5.580 0.391 -8.684 1.00 0.79 H new ATOM 0 HD13 LEU A 21 -6.272 0.768 -10.280 1.00 0.79 H new ATOM 0 HD21 LEU A 21 -9.059 -0.363 -9.694 1.00 0.80 H new ATOM 0 HD22 LEU A 21 -8.150 -0.681 -11.191 1.00 0.80 H new ATOM 0 HD23 LEU A 21 -8.750 -2.038 -10.209 1.00 0.80 H new ATOM 309 N SER A 22 -3.857 -4.734 -8.839 1.00 0.54 N ATOM 310 CA SER A 22 -3.462 -6.072 -9.250 1.00 0.58 C ATOM 311 C SER A 22 -2.603 -6.727 -8.180 1.00 0.49 C ATOM 312 O SER A 22 -2.168 -6.079 -7.231 1.00 0.45 O ATOM 313 CB SER A 22 -2.718 -5.997 -10.584 1.00 0.68 C ATOM 314 OG SER A 22 -2.586 -7.300 -11.119 1.00 1.70 O ATOM 0 H SER A 22 -3.204 -4.291 -8.193 1.00 0.54 H new ATOM 0 HA SER A 22 -4.353 -6.687 -9.380 1.00 0.58 H new ATOM 0 HB2 SER A 22 -3.261 -5.358 -11.281 1.00 0.68 H new ATOM 0 HB3 SER A 22 -1.735 -5.549 -10.441 1.00 0.68 H new ATOM 0 HG SER A 22 -2.111 -7.256 -11.975 1.00 1.70 H new ATOM 320 N ILE A 23 -2.395 -8.035 -8.300 1.00 0.53 N ATOM 321 CA ILE A 23 -1.634 -8.807 -7.345 1.00 0.53 C ATOM 322 C ILE A 23 -0.220 -8.250 -7.233 1.00 0.48 C ATOM 323 O ILE A 23 0.323 -7.691 -8.185 1.00 0.50 O ATOM 324 CB ILE A 23 -1.661 -10.291 -7.724 1.00 0.58 C ATOM 325 CG1 ILE A 23 -1.561 -10.504 -9.240 1.00 0.62 C ATOM 326 CG2 ILE A 23 -2.882 -10.954 -7.070 1.00 0.86 C ATOM 327 CD1 ILE A 23 -2.896 -10.815 -9.909 1.00 2.40 C ATOM 0 H ILE A 23 -2.758 -8.588 -9.076 1.00 0.53 H new ATOM 0 HA ILE A 23 -2.088 -8.726 -6.357 1.00 0.53 H new ATOM 0 HB ILE A 23 -0.773 -10.787 -7.332 1.00 0.58 H new ATOM 0 HG12 ILE A 23 -1.137 -9.609 -9.696 1.00 0.62 H new ATOM 0 HG13 ILE A 23 -0.868 -11.321 -9.437 1.00 0.62 H new ATOM 0 HG21 ILE A 23 -2.908 -12.011 -7.335 1.00 0.86 H new ATOM 0 HG22 ILE A 23 -2.814 -10.853 -5.987 1.00 0.86 H new ATOM 0 HG23 ILE A 23 -3.792 -10.469 -7.423 1.00 0.86 H new ATOM 0 HD11 ILE A 23 -2.743 -10.952 -10.979 1.00 2.40 H new ATOM 0 HD12 ILE A 23 -3.313 -11.727 -9.482 1.00 2.40 H new ATOM 0 HD13 ILE A 23 -3.587 -9.988 -9.744 1.00 2.40 H new ATOM 339 N LEU A 24 0.367 -8.385 -6.044 1.00 0.47 N ATOM 340 CA LEU A 24 1.761 -8.070 -5.844 1.00 0.46 C ATOM 341 C LEU A 24 2.632 -8.987 -6.694 1.00 0.57 C ATOM 342 O LEU A 24 2.193 -10.028 -7.180 1.00 0.66 O ATOM 343 CB LEU A 24 2.111 -8.220 -4.359 1.00 0.51 C ATOM 344 CG LEU A 24 1.774 -6.977 -3.532 1.00 0.39 C ATOM 345 CD1 LEU A 24 2.039 -7.237 -2.049 1.00 0.47 C ATOM 346 CD2 LEU A 24 2.599 -5.760 -3.950 1.00 0.53 C ATOM 0 H LEU A 24 -0.114 -8.713 -5.207 1.00 0.47 H new ATOM 0 HA LEU A 24 1.947 -7.040 -6.149 1.00 0.46 H new ATOM 0 HB2 LEU A 24 1.575 -9.077 -3.951 1.00 0.51 H new ATOM 0 HB3 LEU A 24 3.175 -8.435 -4.263 1.00 0.51 H new ATOM 0 HG LEU A 24 0.719 -6.767 -3.709 1.00 0.39 H new ATOM 0 HD11 LEU A 24 1.795 -6.344 -1.474 1.00 0.47 H new ATOM 0 HD12 LEU A 24 1.421 -8.068 -1.709 1.00 0.47 H new ATOM 0 HD13 LEU A 24 3.091 -7.485 -1.905 1.00 0.47 H new ATOM 0 HD21 LEU A 24 2.323 -4.904 -3.334 1.00 0.53 H new ATOM 0 HD22 LEU A 24 3.659 -5.976 -3.817 1.00 0.53 H new ATOM 0 HD23 LEU A 24 2.404 -5.531 -4.998 1.00 0.53 H new ATOM 410 N ASP A 29 11.665 -4.508 -3.434 1.00 0.61 N ATOM 411 CA ASP A 29 11.288 -4.621 -2.037 1.00 0.46 C ATOM 412 C ASP A 29 9.893 -4.032 -1.830 1.00 0.41 C ATOM 413 O ASP A 29 9.358 -3.305 -2.673 1.00 0.60 O ATOM 414 CB ASP A 29 12.332 -3.944 -1.138 1.00 0.52 C ATOM 415 CG ASP A 29 12.491 -4.669 0.200 1.00 1.01 C ATOM 416 OD1 ASP A 29 11.524 -5.341 0.620 1.00 2.25 O ATOM 417 OD2 ASP A 29 13.589 -4.566 0.785 1.00 1.72 O ATOM 0 HA ASP A 29 11.256 -5.674 -1.756 1.00 0.46 H new ATOM 0 HB2 ASP A 29 13.292 -3.918 -1.653 1.00 0.52 H new ATOM 0 HB3 ASP A 29 12.039 -2.910 -0.958 1.00 0.52 H new ATOM 422 N VAL A 30 9.276 -4.335 -0.696 1.00 0.47 N ATOM 423 CA VAL A 30 7.936 -3.915 -0.388 1.00 0.43 C ATOM 424 C VAL A 30 7.893 -3.109 0.890 1.00 0.41 C ATOM 425 O VAL A 30 8.889 -2.953 1.594 1.00 0.50 O ATOM 426 CB VAL A 30 7.011 -5.117 -0.352 1.00 0.51 C ATOM 427 CG1 VAL A 30 6.893 -5.700 -1.747 1.00 0.61 C ATOM 428 CG2 VAL A 30 7.491 -6.177 0.625 1.00 0.59 C ATOM 0 H VAL A 30 9.709 -4.890 0.042 1.00 0.47 H new ATOM 0 HA VAL A 30 7.582 -3.251 -1.177 1.00 0.43 H new ATOM 0 HB VAL A 30 6.033 -4.783 -0.005 1.00 0.51 H new ATOM 0 HG11 VAL A 30 6.229 -6.564 -1.725 1.00 0.61 H new ATOM 0 HG12 VAL A 30 6.487 -4.947 -2.423 1.00 0.61 H new ATOM 0 HG13 VAL A 30 7.878 -6.008 -2.097 1.00 0.61 H new ATOM 0 HG21 VAL A 30 6.799 -7.019 0.618 1.00 0.59 H new ATOM 0 HG22 VAL A 30 8.483 -6.520 0.331 1.00 0.59 H new ATOM 0 HG23 VAL A 30 7.536 -5.753 1.628 1.00 0.59 H new ATOM 438 N ARG A 31 6.729 -2.535 1.175 1.00 0.35 N ATOM 439 CA ARG A 31 6.622 -1.654 2.314 1.00 0.38 C ATOM 440 C ARG A 31 5.182 -1.577 2.756 1.00 0.36 C ATOM 441 O ARG A 31 4.275 -1.597 1.931 1.00 0.45 O ATOM 442 CB ARG A 31 7.152 -0.272 1.942 1.00 0.44 C ATOM 443 CG ARG A 31 7.883 0.424 3.079 1.00 0.64 C ATOM 444 CD ARG A 31 9.257 -0.232 3.240 1.00 1.38 C ATOM 445 NE ARG A 31 10.115 0.615 4.073 1.00 1.83 N ATOM 446 CZ ARG A 31 9.974 0.757 5.393 1.00 2.73 C ATOM 447 NH1 ARG A 31 9.225 -0.098 6.085 1.00 3.91 N ATOM 448 NH2 ARG A 31 10.549 1.772 6.021 1.00 3.25 N ATOM 0 H ARG A 31 5.869 -2.664 0.642 1.00 0.35 H new ATOM 0 HA ARG A 31 7.218 -2.041 3.140 1.00 0.38 H new ATOM 0 HB2 ARG A 31 7.827 -0.367 1.091 1.00 0.44 H new ATOM 0 HB3 ARG A 31 6.319 0.353 1.620 1.00 0.44 H new ATOM 0 HG2 ARG A 31 7.993 1.487 2.865 1.00 0.64 H new ATOM 0 HG3 ARG A 31 7.312 0.342 4.004 1.00 0.64 H new ATOM 0 HD2 ARG A 31 9.149 -1.216 3.695 1.00 1.38 H new ATOM 0 HD3 ARG A 31 9.716 -0.381 2.263 1.00 1.38 H new ATOM 0 HE ARG A 31 10.868 1.129 3.615 1.00 1.83 H new ATOM 0 HH11 ARG A 31 8.755 -0.867 5.607 1.00 3.91 H new ATOM 0 HH12 ARG A 31 9.121 0.015 7.093 1.00 3.91 H new ATOM 0 HH21 ARG A 31 11.102 2.449 5.496 1.00 3.25 H new ATOM 0 HH22 ARG A 31 10.438 1.876 7.030 1.00 3.25 H new ATOM 462 N ARG A 32 4.959 -1.468 4.059 1.00 0.40 N ATOM 463 CA ARG A 32 3.630 -1.339 4.580 1.00 0.40 C ATOM 464 C ARG A 32 3.447 0.064 5.090 1.00 0.37 C ATOM 465 O ARG A 32 4.406 0.706 5.511 1.00 0.43 O ATOM 466 CB ARG A 32 3.374 -2.417 5.631 1.00 0.57 C ATOM 467 CG ARG A 32 4.264 -2.320 6.872 1.00 0.77 C ATOM 468 CD ARG A 32 4.196 -3.653 7.624 1.00 1.20 C ATOM 469 NE ARG A 32 5.028 -3.630 8.835 1.00 1.59 N ATOM 470 CZ ARG A 32 6.368 -3.639 8.872 1.00 2.08 C ATOM 471 NH1 ARG A 32 7.073 -3.802 7.750 1.00 3.16 N ATOM 472 NH2 ARG A 32 7.007 -3.477 10.031 1.00 2.51 N ATOM 0 H ARG A 32 5.693 -1.468 4.767 1.00 0.40 H new ATOM 0 HA ARG A 32 2.883 -1.499 3.803 1.00 0.40 H new ATOM 0 HB2 ARG A 32 2.331 -2.362 5.943 1.00 0.57 H new ATOM 0 HB3 ARG A 32 3.518 -3.395 5.172 1.00 0.57 H new ATOM 0 HG2 ARG A 32 5.292 -2.099 6.585 1.00 0.77 H new ATOM 0 HG3 ARG A 32 3.931 -1.505 7.515 1.00 0.77 H new ATOM 0 HD2 ARG A 32 3.162 -3.867 7.895 1.00 1.20 H new ATOM 0 HD3 ARG A 32 4.527 -4.459 6.969 1.00 1.20 H new ATOM 0 HE ARG A 32 4.541 -3.605 9.731 1.00 1.59 H new ATOM 0 HH11 ARG A 32 6.592 -3.921 6.858 1.00 3.16 H new ATOM 0 HH12 ARG A 32 8.092 -3.808 7.785 1.00 3.16 H new ATOM 0 HH21 ARG A 32 6.476 -3.346 10.892 1.00 2.51 H new ATOM 0 HH22 ARG A 32 8.027 -3.484 10.057 1.00 2.51 H new ATOM 486 N LEU A 33 2.213 0.537 5.005 1.00 0.35 N ATOM 487 CA LEU A 33 1.843 1.823 5.549 1.00 0.34 C ATOM 488 C LEU A 33 2.057 1.721 7.055 1.00 0.45 C ATOM 489 O LEU A 33 1.746 0.678 7.628 1.00 0.55 O ATOM 490 CB LEU A 33 0.365 2.076 5.232 1.00 0.60 C ATOM 491 CG LEU A 33 0.102 2.258 3.741 1.00 0.43 C ATOM 492 CD1 LEU A 33 -1.291 1.740 3.398 1.00 1.08 C ATOM 493 CD2 LEU A 33 0.228 3.727 3.336 1.00 1.35 C ATOM 0 H LEU A 33 1.445 0.037 4.557 1.00 0.35 H new ATOM 0 HA LEU A 33 2.430 2.641 5.131 1.00 0.34 H new ATOM 0 HB2 LEU A 33 -0.229 1.240 5.601 1.00 0.60 H new ATOM 0 HB3 LEU A 33 0.031 2.965 5.766 1.00 0.60 H new ATOM 0 HG LEU A 33 0.849 1.689 3.187 1.00 0.43 H new ATOM 0 HD11 LEU A 33 -1.476 1.872 2.332 1.00 1.08 H new ATOM 0 HD12 LEU A 33 -1.358 0.682 3.650 1.00 1.08 H new ATOM 0 HD13 LEU A 33 -2.036 2.296 3.967 1.00 1.08 H new ATOM 0 HD21 LEU A 33 0.035 3.828 2.268 1.00 1.35 H new ATOM 0 HD22 LEU A 33 -0.496 4.321 3.893 1.00 1.35 H new ATOM 0 HD23 LEU A 33 1.235 4.081 3.558 1.00 1.35 H new ATOM 505 N PRO A 34 2.496 2.795 7.722 1.00 0.57 N ATOM 506 CA PRO A 34 2.656 2.793 9.167 1.00 0.76 C ATOM 507 C PRO A 34 1.316 2.583 9.887 1.00 0.79 C ATOM 508 O PRO A 34 1.307 2.319 11.084 1.00 0.95 O ATOM 509 CB PRO A 34 3.342 4.116 9.514 1.00 0.94 C ATOM 510 CG PRO A 34 3.090 5.027 8.311 1.00 0.68 C ATOM 511 CD PRO A 34 2.822 4.083 7.140 1.00 0.56 C ATOM 0 HA PRO A 34 3.268 1.958 9.509 1.00 0.76 H new ATOM 0 HB2 PRO A 34 2.929 4.546 10.427 1.00 0.94 H new ATOM 0 HB3 PRO A 34 4.409 3.974 9.683 1.00 0.94 H new ATOM 0 HG2 PRO A 34 2.240 5.686 8.488 1.00 0.68 H new ATOM 0 HG3 PRO A 34 3.952 5.665 8.113 1.00 0.68 H new ATOM 0 HD2 PRO A 34 2.001 4.450 6.524 1.00 0.56 H new ATOM 0 HD3 PRO A 34 3.696 4.007 6.493 1.00 0.56 H new ATOM 519 N CYS A 35 0.203 2.656 9.146 1.00 0.73 N ATOM 520 CA CYS A 35 -1.104 2.150 9.523 1.00 0.77 C ATOM 521 C CYS A 35 -0.988 0.708 10.045 1.00 0.91 C ATOM 522 O CYS A 35 -1.284 0.469 11.208 1.00 1.28 O ATOM 523 CB CYS A 35 -1.997 2.230 8.280 1.00 0.82 C ATOM 524 SG CYS A 35 -3.658 1.590 8.609 1.00 1.30 S ATOM 0 H CYS A 35 0.199 3.093 8.224 1.00 0.73 H new ATOM 0 HA CYS A 35 -1.538 2.742 10.329 1.00 0.77 H new ATOM 0 HB2 CYS A 35 -2.065 3.265 7.947 1.00 0.82 H new ATOM 0 HB3 CYS A 35 -1.542 1.663 7.468 1.00 0.82 H new ATOM 0 HG CYS A 35 -3.998 0.760 7.667 1.00 1.30 H new ATOM 529 N MET A 36 -0.613 -0.234 9.166 1.00 0.69 N ATOM 530 CA MET A 36 -0.628 -1.686 9.311 1.00 0.79 C ATOM 531 C MET A 36 -0.722 -2.303 7.905 1.00 0.64 C ATOM 532 O MET A 36 0.089 -3.136 7.517 1.00 0.84 O ATOM 533 CB MET A 36 -1.779 -2.157 10.215 1.00 0.95 C ATOM 534 CG MET A 36 -1.344 -2.344 11.681 1.00 2.18 C ATOM 535 SD MET A 36 -2.591 -1.936 12.944 1.00 3.29 S ATOM 536 CE MET A 36 -2.252 -3.247 14.148 1.00 4.25 C ATOM 0 H MET A 36 -0.258 0.035 8.248 1.00 0.69 H new ATOM 0 HA MET A 36 0.289 -2.016 9.799 1.00 0.79 H new ATOM 0 HB2 MET A 36 -2.591 -1.431 10.171 1.00 0.95 H new ATOM 0 HB3 MET A 36 -2.173 -3.099 9.834 1.00 0.95 H new ATOM 0 HG2 MET A 36 -1.042 -3.382 11.820 1.00 2.18 H new ATOM 0 HG3 MET A 36 -0.462 -1.729 11.858 1.00 2.18 H new ATOM 0 HE1 MET A 36 -2.931 -3.148 14.995 1.00 4.25 H new ATOM 0 HE2 MET A 36 -2.398 -4.219 13.678 1.00 4.25 H new ATOM 0 HE3 MET A 36 -1.223 -3.163 14.497 1.00 4.25 H new ATOM 546 N HIS A 37 -1.708 -1.884 7.104 1.00 0.47 N ATOM 547 CA HIS A 37 -1.965 -2.449 5.785 1.00 0.41 C ATOM 548 C HIS A 37 -0.718 -2.353 4.880 1.00 0.34 C ATOM 549 O HIS A 37 -0.010 -1.351 4.943 1.00 0.42 O ATOM 550 CB HIS A 37 -3.149 -1.688 5.174 1.00 0.56 C ATOM 551 CG HIS A 37 -4.440 -1.679 6.001 1.00 0.74 C ATOM 552 ND1 HIS A 37 -5.180 -0.614 6.582 1.00 0.73 N ATOM 553 CD2 HIS A 37 -5.079 -2.837 6.336 1.00 1.04 C ATOM 554 CE1 HIS A 37 -6.225 -1.188 7.195 1.00 0.92 C ATOM 555 NE2 HIS A 37 -6.208 -2.513 7.035 1.00 1.10 N ATOM 0 H HIS A 37 -2.353 -1.136 7.360 1.00 0.47 H new ATOM 0 HA HIS A 37 -2.203 -3.509 5.874 1.00 0.41 H new ATOM 0 HB2 HIS A 37 -2.843 -0.656 5.003 1.00 0.56 H new ATOM 0 HB3 HIS A 37 -3.369 -2.121 4.198 1.00 0.56 H new ATOM 0 HD2 HIS A 37 -4.750 -3.836 6.091 1.00 1.04 H new ATOM 0 HE1 HIS A 37 -6.981 -0.649 7.746 1.00 0.92 H new ATOM 0 HE2 HIS A 37 -6.913 -3.168 7.374 1.00 1.10 H new ATOM 563 N LEU A 38 -0.451 -3.351 4.022 1.00 0.29 N ATOM 564 CA LEU A 38 0.839 -3.485 3.313 1.00 0.26 C ATOM 565 C LEU A 38 0.689 -3.358 1.800 1.00 0.24 C ATOM 566 O LEU A 38 -0.356 -3.721 1.271 1.00 0.26 O ATOM 567 CB LEU A 38 1.516 -4.814 3.677 1.00 0.30 C ATOM 568 CG LEU A 38 2.852 -5.131 2.976 1.00 0.32 C ATOM 569 CD1 LEU A 38 3.720 -6.039 3.856 1.00 0.87 C ATOM 570 CD2 LEU A 38 2.700 -5.865 1.633 1.00 0.76 C ATOM 0 H LEU A 38 -1.120 -4.088 3.798 1.00 0.29 H new ATOM 0 HA LEU A 38 1.471 -2.660 3.641 1.00 0.26 H new ATOM 0 HB2 LEU A 38 1.687 -4.824 4.753 1.00 0.30 H new ATOM 0 HB3 LEU A 38 0.818 -5.622 3.458 1.00 0.30 H new ATOM 0 HG LEU A 38 3.304 -4.155 2.800 1.00 0.32 H new ATOM 0 HD11 LEU A 38 4.659 -6.252 3.345 1.00 0.87 H new ATOM 0 HD12 LEU A 38 3.927 -5.539 4.802 1.00 0.87 H new ATOM 0 HD13 LEU A 38 3.192 -6.973 4.048 1.00 0.87 H new ATOM 0 HD21 LEU A 38 3.686 -6.050 1.206 1.00 0.76 H new ATOM 0 HD22 LEU A 38 2.190 -6.815 1.793 1.00 0.76 H new ATOM 0 HD23 LEU A 38 2.117 -5.251 0.947 1.00 0.76 H new ATOM 582 N PHE A 39 1.749 -2.907 1.110 1.00 0.26 N ATOM 583 CA PHE A 39 1.773 -2.749 -0.348 1.00 0.28 C ATOM 584 C PHE A 39 3.181 -2.921 -0.930 1.00 0.30 C ATOM 585 O PHE A 39 4.106 -3.316 -0.225 1.00 0.36 O ATOM 586 CB PHE A 39 1.186 -1.370 -0.702 1.00 0.30 C ATOM 587 CG PHE A 39 -0.315 -1.352 -0.571 1.00 0.28 C ATOM 588 CD1 PHE A 39 -1.064 -2.278 -1.316 1.00 2.06 C ATOM 589 CD2 PHE A 39 -0.955 -0.501 0.347 1.00 2.04 C ATOM 590 CE1 PHE A 39 -2.449 -2.375 -1.136 1.00 2.01 C ATOM 591 CE2 PHE A 39 -2.349 -0.575 0.503 1.00 2.10 C ATOM 592 CZ PHE A 39 -3.090 -1.504 -0.249 1.00 0.34 C ATOM 0 H PHE A 39 2.625 -2.639 1.559 1.00 0.26 H new ATOM 0 HA PHE A 39 1.166 -3.536 -0.796 1.00 0.28 H new ATOM 0 HB2 PHE A 39 1.617 -0.612 -0.048 1.00 0.30 H new ATOM 0 HB3 PHE A 39 1.465 -1.107 -1.722 1.00 0.30 H new ATOM 0 HD1 PHE A 39 -0.569 -2.918 -2.031 1.00 2.06 H new ATOM 0 HD2 PHE A 39 -0.379 0.204 0.928 1.00 2.04 H new ATOM 0 HE1 PHE A 39 -3.018 -3.116 -1.678 1.00 2.01 H new ATOM 0 HE2 PHE A 39 -2.851 0.080 1.199 1.00 2.10 H new ATOM 0 HZ PHE A 39 -4.164 -1.545 -0.141 1.00 0.34 H new ATOM 602 N HIS A 40 3.372 -2.642 -2.229 1.00 0.30 N ATOM 603 CA HIS A 40 4.723 -2.449 -2.740 1.00 0.34 C ATOM 604 C HIS A 40 5.322 -1.227 -2.063 1.00 0.32 C ATOM 605 O HIS A 40 4.604 -0.290 -1.727 1.00 0.31 O ATOM 606 CB HIS A 40 4.780 -2.163 -4.245 1.00 0.49 C ATOM 607 CG HIS A 40 4.478 -3.276 -5.203 1.00 0.41 C ATOM 608 ND1 HIS A 40 3.377 -3.314 -6.063 1.00 0.43 N ATOM 609 CD2 HIS A 40 5.391 -4.222 -5.577 1.00 0.49 C ATOM 610 CE1 HIS A 40 3.654 -4.290 -6.946 1.00 0.56 C ATOM 611 NE2 HIS A 40 4.843 -4.865 -6.664 1.00 0.60 N ATOM 0 H HIS A 40 2.628 -2.549 -2.921 1.00 0.30 H new ATOM 0 HA HIS A 40 5.259 -3.377 -2.539 1.00 0.34 H new ATOM 0 HB2 HIS A 40 4.084 -1.350 -4.453 1.00 0.49 H new ATOM 0 HB3 HIS A 40 5.780 -1.793 -4.473 1.00 0.49 H new ATOM 0 HD1 HIS A 40 2.543 -2.728 -6.028 1.00 0.43 H new ATOM 0 HD2 HIS A 40 6.346 -4.424 -5.115 1.00 0.49 H new ATOM 0 HE1 HIS A 40 3.014 -4.575 -7.768 1.00 0.56 H new ATOM 619 N GLN A 41 6.647 -1.187 -1.985 1.00 0.35 N ATOM 620 CA GLN A 41 7.365 -0.017 -1.513 1.00 0.35 C ATOM 621 C GLN A 41 7.092 1.149 -2.435 1.00 0.30 C ATOM 622 O GLN A 41 6.536 2.164 -2.025 1.00 0.29 O ATOM 623 CB GLN A 41 8.863 -0.357 -1.445 1.00 0.40 C ATOM 624 CG GLN A 41 9.798 0.811 -1.083 1.00 0.58 C ATOM 625 CD GLN A 41 10.995 0.813 -2.028 1.00 1.23 C ATOM 626 OE1 GLN A 41 11.153 1.723 -2.833 1.00 2.19 O ATOM 627 NE2 GLN A 41 11.787 -0.250 -2.000 1.00 1.95 N ATOM 0 H GLN A 41 7.250 -1.966 -2.248 1.00 0.35 H new ATOM 0 HA GLN A 41 7.030 0.269 -0.516 1.00 0.35 H new ATOM 0 HB2 GLN A 41 9.003 -1.151 -0.712 1.00 0.40 H new ATOM 0 HB3 GLN A 41 9.170 -0.758 -2.411 1.00 0.40 H new ATOM 0 HG2 GLN A 41 9.261 1.757 -1.156 1.00 0.58 H new ATOM 0 HG3 GLN A 41 10.135 0.715 -0.051 1.00 0.58 H new ATOM 0 HE21 GLN A 41 11.625 -0.989 -1.315 1.00 1.95 H new ATOM 0 HE22 GLN A 41 12.558 -0.329 -2.663 1.00 1.95 H new ATOM 636 N VAL A 42 7.443 0.980 -3.702 1.00 0.32 N ATOM 637 CA VAL A 42 7.297 2.059 -4.669 1.00 0.32 C ATOM 638 C VAL A 42 5.850 2.538 -4.749 1.00 0.31 C ATOM 639 O VAL A 42 5.595 3.698 -5.065 1.00 0.35 O ATOM 640 CB VAL A 42 7.876 1.610 -6.021 1.00 0.38 C ATOM 641 CG1 VAL A 42 6.829 1.139 -7.039 1.00 0.42 C ATOM 642 CG2 VAL A 42 8.729 2.725 -6.628 1.00 0.45 C ATOM 0 H VAL A 42 7.827 0.115 -4.082 1.00 0.32 H new ATOM 0 HA VAL A 42 7.867 2.929 -4.345 1.00 0.32 H new ATOM 0 HB VAL A 42 8.489 0.736 -5.799 1.00 0.38 H new ATOM 0 HG11 VAL A 42 7.327 0.842 -7.962 1.00 0.42 H new ATOM 0 HG12 VAL A 42 6.282 0.289 -6.632 1.00 0.42 H new ATOM 0 HG13 VAL A 42 6.133 1.952 -7.248 1.00 0.42 H new ATOM 0 HG21 VAL A 42 9.133 2.394 -7.585 1.00 0.45 H new ATOM 0 HG22 VAL A 42 8.114 3.612 -6.781 1.00 0.45 H new ATOM 0 HG23 VAL A 42 9.549 2.965 -5.951 1.00 0.45 H new ATOM 652 N CYS A 43 4.900 1.650 -4.445 1.00 0.29 N ATOM 653 CA CYS A 43 3.501 2.039 -4.464 1.00 0.31 C ATOM 654 C CYS A 43 3.192 2.905 -3.257 1.00 0.28 C ATOM 655 O CYS A 43 2.476 3.888 -3.401 1.00 0.29 O ATOM 656 CB CYS A 43 2.599 0.824 -4.351 1.00 0.34 C ATOM 657 SG CYS A 43 2.438 0.033 -5.985 1.00 0.34 S ATOM 0 H CYS A 43 5.075 0.678 -4.189 1.00 0.29 H new ATOM 0 HA CYS A 43 3.326 2.567 -5.401 1.00 0.31 H new ATOM 0 HB2 CYS A 43 3.012 0.117 -3.632 1.00 0.34 H new ATOM 0 HB3 CYS A 43 1.618 1.120 -3.980 1.00 0.34 H new ATOM 0 HG CYS A 43 1.606 -0.963 -5.905 1.00 0.34 H new ATOM 662 N VAL A 44 3.642 2.513 -2.061 1.00 0.29 N ATOM 663 CA VAL A 44 3.298 3.211 -0.839 1.00 0.30 C ATOM 664 C VAL A 44 3.703 4.671 -0.966 1.00 0.32 C ATOM 665 O VAL A 44 3.041 5.539 -0.409 1.00 0.34 O ATOM 666 CB VAL A 44 3.951 2.497 0.360 1.00 0.33 C ATOM 667 CG1 VAL A 44 5.229 3.156 0.883 1.00 0.36 C ATOM 668 CG2 VAL A 44 2.935 2.380 1.490 1.00 0.33 C ATOM 0 H VAL A 44 4.251 1.706 -1.923 1.00 0.29 H new ATOM 0 HA VAL A 44 2.222 3.194 -0.666 1.00 0.30 H new ATOM 0 HB VAL A 44 4.257 1.517 -0.006 1.00 0.33 H new ATOM 0 HG11 VAL A 44 5.615 2.583 1.726 1.00 0.36 H new ATOM 0 HG12 VAL A 44 5.976 3.182 0.089 1.00 0.36 H new ATOM 0 HG13 VAL A 44 5.008 4.173 1.207 1.00 0.36 H new ATOM 0 HG21 VAL A 44 3.393 1.875 2.340 1.00 0.33 H new ATOM 0 HG22 VAL A 44 2.610 3.376 1.791 1.00 0.33 H new ATOM 0 HG23 VAL A 44 2.074 1.805 1.148 1.00 0.33 H new ATOM 678 N ASP A 45 4.776 4.915 -1.718 1.00 0.33 N ATOM 679 CA ASP A 45 5.300 6.256 -1.951 1.00 0.38 C ATOM 680 C ASP A 45 4.341 7.064 -2.821 1.00 0.39 C ATOM 681 O ASP A 45 3.677 7.969 -2.322 1.00 0.42 O ATOM 682 CB ASP A 45 6.688 6.191 -2.594 1.00 0.42 C ATOM 683 CG ASP A 45 7.159 7.602 -2.942 1.00 0.62 C ATOM 684 OD1 ASP A 45 7.587 8.308 -2.004 1.00 2.05 O ATOM 685 OD2 ASP A 45 7.038 7.966 -4.131 1.00 1.55 O ATOM 0 H ASP A 45 5.308 4.181 -2.185 1.00 0.33 H new ATOM 0 HA ASP A 45 5.394 6.758 -0.988 1.00 0.38 H new ATOM 0 HB2 ASP A 45 7.394 5.719 -1.911 1.00 0.42 H new ATOM 0 HB3 ASP A 45 6.655 5.576 -3.493 1.00 0.42 H new ATOM 690 N GLN A 46 4.225 6.736 -4.112 1.00 0.40 N ATOM 691 CA GLN A 46 3.389 7.506 -5.029 1.00 0.44 C ATOM 692 C GLN A 46 1.948 7.591 -4.516 1.00 0.41 C ATOM 693 O GLN A 46 1.224 8.547 -4.789 1.00 0.48 O ATOM 694 CB GLN A 46 3.452 6.912 -6.445 1.00 0.48 C ATOM 695 CG GLN A 46 2.954 5.460 -6.499 1.00 2.34 C ATOM 696 CD GLN A 46 2.938 4.896 -7.917 1.00 2.78 C ATOM 697 OE1 GLN A 46 3.679 5.328 -8.791 1.00 2.00 O ATOM 698 NE2 GLN A 46 2.078 3.919 -8.179 1.00 4.61 N ATOM 0 H GLN A 46 4.700 5.943 -4.542 1.00 0.40 H new ATOM 0 HA GLN A 46 3.777 8.523 -5.078 1.00 0.44 H new ATOM 0 HB2 GLN A 46 2.852 7.523 -7.119 1.00 0.48 H new ATOM 0 HB3 GLN A 46 4.479 6.954 -6.807 1.00 0.48 H new ATOM 0 HG2 GLN A 46 3.592 4.838 -5.872 1.00 2.34 H new ATOM 0 HG3 GLN A 46 1.949 5.409 -6.081 1.00 2.34 H new ATOM 0 HE21 GLN A 46 1.466 3.567 -7.443 1.00 4.61 H new ATOM 0 HE22 GLN A 46 2.030 3.520 -9.116 1.00 4.61 H new ATOM 707 N TRP A 47 1.523 6.579 -3.761 1.00 0.34 N ATOM 708 CA TRP A 47 0.238 6.576 -3.113 1.00 0.33 C ATOM 709 C TRP A 47 0.167 7.688 -2.086 1.00 0.39 C ATOM 710 O TRP A 47 -0.677 8.562 -2.215 1.00 0.39 O ATOM 711 CB TRP A 47 -0.036 5.218 -2.480 1.00 0.32 C ATOM 712 CG TRP A 47 -1.429 5.083 -1.974 1.00 0.34 C ATOM 713 CD1 TRP A 47 -1.796 4.729 -0.723 1.00 0.42 C ATOM 714 CD2 TRP A 47 -2.661 5.326 -2.712 1.00 0.33 C ATOM 715 NE1 TRP A 47 -3.174 4.704 -0.652 1.00 0.46 N ATOM 716 CE2 TRP A 47 -3.746 5.030 -1.853 1.00 0.38 C ATOM 717 CE3 TRP A 47 -2.982 5.753 -4.019 1.00 0.33 C ATOM 718 CZ2 TRP A 47 -5.074 5.106 -2.263 1.00 0.39 C ATOM 719 CZ3 TRP A 47 -4.317 5.901 -4.428 1.00 0.37 C ATOM 720 CH2 TRP A 47 -5.371 5.548 -3.563 1.00 0.40 C ATOM 0 H TRP A 47 2.074 5.738 -3.588 1.00 0.34 H new ATOM 0 HA TRP A 47 -0.535 6.757 -3.860 1.00 0.33 H new ATOM 0 HB2 TRP A 47 0.155 4.436 -3.214 1.00 0.32 H new ATOM 0 HB3 TRP A 47 0.661 5.060 -1.657 1.00 0.32 H new ATOM 0 HD1 TRP A 47 -1.121 4.502 0.089 1.00 0.42 H new ATOM 0 HE1 TRP A 47 -3.701 4.472 0.190 1.00 0.46 H new ATOM 0 HE3 TRP A 47 -2.186 5.970 -4.717 1.00 0.33 H new ATOM 0 HZ2 TRP A 47 -5.869 4.828 -1.587 1.00 0.39 H new ATOM 0 HZ3 TRP A 47 -4.537 6.288 -5.412 1.00 0.37 H new ATOM 0 HH2 TRP A 47 -6.396 5.616 -3.895 1.00 0.40 H new ATOM 731 N LEU A 48 1.057 7.679 -1.098 1.00 0.44 N ATOM 732 CA LEU A 48 1.172 8.701 -0.078 1.00 0.53 C ATOM 733 C LEU A 48 1.202 10.110 -0.659 1.00 0.59 C ATOM 734 O LEU A 48 0.644 11.025 -0.052 1.00 0.69 O ATOM 735 CB LEU A 48 2.423 8.413 0.763 1.00 0.56 C ATOM 736 CG LEU A 48 2.111 7.594 2.022 1.00 0.69 C ATOM 737 CD1 LEU A 48 3.426 7.265 2.723 1.00 0.67 C ATOM 738 CD2 LEU A 48 1.212 8.354 3.005 1.00 0.95 C ATOM 0 H LEU A 48 1.740 6.930 -0.987 1.00 0.44 H new ATOM 0 HA LEU A 48 0.284 8.664 0.553 1.00 0.53 H new ATOM 0 HB2 LEU A 48 3.149 7.875 0.154 1.00 0.56 H new ATOM 0 HB3 LEU A 48 2.887 9.356 1.053 1.00 0.56 H new ATOM 0 HG LEU A 48 1.581 6.693 1.713 1.00 0.69 H new ATOM 0 HD11 LEU A 48 3.223 6.682 3.622 1.00 0.67 H new ATOM 0 HD12 LEU A 48 4.062 6.688 2.052 1.00 0.67 H new ATOM 0 HD13 LEU A 48 3.933 8.190 2.997 1.00 0.67 H new ATOM 0 HD21 LEU A 48 1.021 7.731 3.879 1.00 0.95 H new ATOM 0 HD22 LEU A 48 1.708 9.273 3.316 1.00 0.95 H new ATOM 0 HD23 LEU A 48 0.267 8.598 2.520 1.00 0.95 H new ATOM 750 N ILE A 49 1.840 10.310 -1.814 1.00 0.58 N ATOM 751 CA ILE A 49 1.784 11.573 -2.520 1.00 0.65 C ATOM 752 C ILE A 49 0.325 11.923 -2.834 1.00 0.67 C ATOM 753 O ILE A 49 -0.112 13.024 -2.501 1.00 1.00 O ATOM 754 CB ILE A 49 2.679 11.502 -3.768 1.00 0.66 C ATOM 755 CG1 ILE A 49 4.136 11.179 -3.423 1.00 0.73 C ATOM 756 CG2 ILE A 49 2.581 12.779 -4.604 1.00 0.74 C ATOM 757 CD1 ILE A 49 4.831 12.289 -2.654 1.00 0.88 C ATOM 0 H ILE A 49 2.405 9.599 -2.277 1.00 0.58 H new ATOM 0 HA ILE A 49 2.172 12.381 -1.900 1.00 0.65 H new ATOM 0 HB ILE A 49 2.303 10.676 -4.372 1.00 0.66 H new ATOM 0 HG12 ILE A 49 4.168 10.263 -2.833 1.00 0.73 H new ATOM 0 HG13 ILE A 49 4.686 10.985 -4.344 1.00 0.73 H new ATOM 0 HG21 ILE A 49 3.227 12.692 -5.478 1.00 0.74 H new ATOM 0 HG22 ILE A 49 1.550 12.924 -4.928 1.00 0.74 H new ATOM 0 HG23 ILE A 49 2.896 13.632 -4.003 1.00 0.74 H new ATOM 0 HD11 ILE A 49 5.859 11.996 -2.442 1.00 0.88 H new ATOM 0 HD12 ILE A 49 4.830 13.201 -3.251 1.00 0.88 H new ATOM 0 HD13 ILE A 49 4.304 12.468 -1.717 1.00 0.88 H new ATOM 769 N THR A 50 -0.419 11.004 -3.460 1.00 0.48 N ATOM 770 CA THR A 50 -1.752 11.219 -3.980 1.00 0.54 C ATOM 771 C THR A 50 -2.777 11.093 -2.841 1.00 0.44 C ATOM 772 O THR A 50 -3.315 12.097 -2.378 1.00 0.50 O ATOM 773 CB THR A 50 -1.905 10.248 -5.170 1.00 0.74 C ATOM 774 OG1 THR A 50 -1.579 10.942 -6.353 1.00 1.98 O ATOM 775 CG2 THR A 50 -3.270 9.604 -5.333 1.00 2.12 C ATOM 0 H THR A 50 -0.084 10.054 -3.619 1.00 0.48 H new ATOM 0 HA THR A 50 -1.934 12.223 -4.364 1.00 0.54 H new ATOM 0 HB THR A 50 -1.229 9.419 -4.961 1.00 0.74 H new ATOM 0 HG1 THR A 50 -1.669 10.340 -7.121 1.00 1.98 H new ATOM 0 HG21 THR A 50 -3.259 8.943 -6.200 1.00 2.12 H new ATOM 0 HG22 THR A 50 -3.509 9.027 -4.440 1.00 2.12 H new ATOM 0 HG23 THR A 50 -4.023 10.379 -5.477 1.00 2.12 H new ATOM 783 N ASN A 51 -3.060 9.884 -2.358 1.00 0.40 N ATOM 784 CA ASN A 51 -3.941 9.659 -1.228 1.00 0.39 C ATOM 785 C ASN A 51 -3.082 9.530 0.016 1.00 0.54 C ATOM 786 O ASN A 51 -2.422 8.517 0.233 1.00 1.11 O ATOM 787 CB ASN A 51 -4.767 8.383 -1.428 1.00 0.70 C ATOM 788 CG ASN A 51 -6.205 8.720 -1.781 1.00 1.85 C ATOM 789 OD1 ASN A 51 -6.961 9.174 -0.932 1.00 2.87 O ATOM 790 ND2 ASN A 51 -6.600 8.524 -3.031 1.00 2.70 N ATOM 0 H ASN A 51 -2.675 9.025 -2.751 1.00 0.40 H new ATOM 0 HA ASN A 51 -4.636 10.493 -1.130 1.00 0.39 H new ATOM 0 HB2 ASN A 51 -4.325 7.779 -2.221 1.00 0.70 H new ATOM 0 HB3 ASN A 51 -4.742 7.782 -0.519 1.00 0.70 H new ATOM 0 HD21 ASN A 51 -7.555 8.753 -3.306 1.00 2.70 H new ATOM 0 HD22 ASN A 51 -5.949 8.144 -3.718 1.00 2.70 H new ATOM 797 N LYS A 52 -3.154 10.517 0.905 1.00 0.48 N ATOM 798 CA LYS A 52 -2.451 10.456 2.183 1.00 0.67 C ATOM 799 C LYS A 52 -3.252 9.645 3.212 1.00 0.60 C ATOM 800 O LYS A 52 -3.178 9.900 4.411 1.00 0.59 O ATOM 801 CB LYS A 52 -2.192 11.894 2.647 1.00 0.92 C ATOM 802 CG LYS A 52 -0.827 12.021 3.336 1.00 2.11 C ATOM 803 CD LYS A 52 -0.360 13.481 3.332 1.00 2.48 C ATOM 804 CE LYS A 52 0.523 13.831 2.118 1.00 3.40 C ATOM 805 NZ LYS A 52 -0.103 13.533 0.806 1.00 4.41 N ATOM 0 H LYS A 52 -3.694 11.371 0.763 1.00 0.48 H new ATOM 0 HA LYS A 52 -1.497 9.940 2.072 1.00 0.67 H new ATOM 0 HB2 LYS A 52 -2.234 12.567 1.791 1.00 0.92 H new ATOM 0 HB3 LYS A 52 -2.979 12.204 3.335 1.00 0.92 H new ATOM 0 HG2 LYS A 52 -0.895 11.657 4.361 1.00 2.11 H new ATOM 0 HG3 LYS A 52 -0.095 11.397 2.824 1.00 2.11 H new ATOM 0 HD2 LYS A 52 -1.232 14.135 3.340 1.00 2.48 H new ATOM 0 HD3 LYS A 52 0.196 13.681 4.248 1.00 2.48 H new ATOM 0 HE2 LYS A 52 0.772 14.892 2.157 1.00 3.40 H new ATOM 0 HE3 LYS A 52 1.461 13.281 2.194 1.00 3.40 H new ATOM 0 HZ1 LYS A 52 0.444 13.990 0.049 1.00 4.41 H new ATOM 0 HZ2 LYS A 52 -0.115 12.504 0.653 1.00 4.41 H new ATOM 0 HZ3 LYS A 52 -1.078 13.896 0.796 1.00 4.41 H new ATOM 819 N LYS A 53 -4.052 8.685 2.743 1.00 0.58 N ATOM 820 CA LYS A 53 -5.043 7.952 3.507 1.00 0.45 C ATOM 821 C LYS A 53 -4.960 6.530 3.027 1.00 0.43 C ATOM 822 O LYS A 53 -4.664 6.311 1.848 1.00 0.51 O ATOM 823 CB LYS A 53 -6.458 8.497 3.236 1.00 0.52 C ATOM 824 CG LYS A 53 -6.503 10.015 3.434 1.00 0.76 C ATOM 825 CD LYS A 53 -7.817 10.673 3.028 1.00 1.04 C ATOM 826 CE LYS A 53 -8.949 10.392 4.017 1.00 1.55 C ATOM 827 NZ LYS A 53 -10.049 11.357 3.827 1.00 2.17 N ATOM 0 H LYS A 53 -4.018 8.388 1.768 1.00 0.58 H new ATOM 0 HA LYS A 53 -4.855 8.043 4.577 1.00 0.45 H new ATOM 0 HB2 LYS A 53 -6.759 8.249 2.218 1.00 0.52 H new ATOM 0 HB3 LYS A 53 -7.172 8.017 3.905 1.00 0.52 H new ATOM 0 HG2 LYS A 53 -6.311 10.236 4.484 1.00 0.76 H new ATOM 0 HG3 LYS A 53 -5.694 10.467 2.860 1.00 0.76 H new ATOM 0 HD2 LYS A 53 -7.669 11.750 2.948 1.00 1.04 H new ATOM 0 HD3 LYS A 53 -8.107 10.316 2.040 1.00 1.04 H new ATOM 0 HE2 LYS A 53 -9.319 9.376 3.877 1.00 1.55 H new ATOM 0 HE3 LYS A 53 -8.573 10.456 5.038 1.00 1.55 H new ATOM 0 HZ1 LYS A 53 -10.810 11.154 4.506 1.00 2.17 H new ATOM 0 HZ2 LYS A 53 -9.695 12.322 3.983 1.00 2.17 H new ATOM 0 HZ3 LYS A 53 -10.418 11.276 2.858 1.00 2.17 H new ATOM 841 N CYS A 54 -5.172 5.564 3.917 1.00 0.47 N ATOM 842 CA CYS A 54 -4.912 4.216 3.409 1.00 0.56 C ATOM 843 C CYS A 54 -6.093 3.775 2.543 1.00 0.40 C ATOM 844 O CYS A 54 -7.196 4.267 2.737 1.00 0.45 O ATOM 845 CB CYS A 54 -4.504 3.235 4.502 1.00 1.32 C ATOM 846 SG CYS A 54 -5.843 2.734 5.587 1.00 1.42 S ATOM 0 H CYS A 54 -5.486 5.660 4.883 1.00 0.47 H new ATOM 0 HA CYS A 54 -4.032 4.230 2.766 1.00 0.56 H new ATOM 0 HB2 CYS A 54 -4.079 2.346 4.035 1.00 1.32 H new ATOM 0 HB3 CYS A 54 -3.715 3.687 5.103 1.00 1.32 H new ATOM 0 HG CYS A 54 -5.645 3.223 6.775 1.00 1.42 H new ATOM 851 N PRO A 55 -5.901 2.900 1.546 1.00 0.46 N ATOM 852 CA PRO A 55 -6.959 2.573 0.610 1.00 0.53 C ATOM 853 C PRO A 55 -7.969 1.574 1.190 1.00 0.59 C ATOM 854 O PRO A 55 -9.071 1.470 0.663 1.00 0.73 O ATOM 855 CB PRO A 55 -6.232 2.021 -0.615 1.00 0.56 C ATOM 856 CG PRO A 55 -4.951 1.422 -0.069 1.00 0.68 C ATOM 857 CD PRO A 55 -4.681 2.188 1.221 1.00 0.55 C ATOM 0 HA PRO A 55 -7.565 3.445 0.364 1.00 0.53 H new ATOM 0 HB2 PRO A 55 -6.833 1.269 -1.126 1.00 0.56 H new ATOM 0 HB3 PRO A 55 -6.023 2.809 -1.339 1.00 0.56 H new ATOM 0 HG2 PRO A 55 -5.063 0.355 0.121 1.00 0.68 H new ATOM 0 HG3 PRO A 55 -4.129 1.535 -0.776 1.00 0.68 H new ATOM 0 HD2 PRO A 55 -4.405 1.506 2.025 1.00 0.55 H new ATOM 0 HD3 PRO A 55 -3.850 2.882 1.092 1.00 0.55 H new ATOM 865 N ILE A 56 -7.614 0.828 2.245 1.00 0.55 N ATOM 866 CA ILE A 56 -8.533 -0.096 2.900 1.00 0.64 C ATOM 867 C ILE A 56 -9.324 0.670 3.955 1.00 0.61 C ATOM 868 O ILE A 56 -10.531 0.849 3.831 1.00 0.70 O ATOM 869 CB ILE A 56 -7.772 -1.297 3.498 1.00 0.71 C ATOM 870 CG1 ILE A 56 -7.178 -2.154 2.368 1.00 0.85 C ATOM 871 CG2 ILE A 56 -8.696 -2.188 4.335 1.00 0.86 C ATOM 872 CD1 ILE A 56 -5.690 -1.872 2.197 1.00 0.80 C ATOM 0 H ILE A 56 -6.684 0.852 2.663 1.00 0.55 H new ATOM 0 HA ILE A 56 -9.231 -0.509 2.172 1.00 0.64 H new ATOM 0 HB ILE A 56 -6.985 -0.898 4.137 1.00 0.71 H new ATOM 0 HG12 ILE A 56 -7.329 -3.211 2.590 1.00 0.85 H new ATOM 0 HG13 ILE A 56 -7.701 -1.946 1.435 1.00 0.85 H new ATOM 0 HG21 ILE A 56 -8.126 -3.024 4.741 1.00 0.86 H new ATOM 0 HG22 ILE A 56 -9.119 -1.606 5.154 1.00 0.86 H new ATOM 0 HG23 ILE A 56 -9.501 -2.569 3.707 1.00 0.86 H new ATOM 0 HD11 ILE A 56 -5.293 -2.490 1.392 1.00 0.80 H new ATOM 0 HD12 ILE A 56 -5.545 -0.820 1.952 1.00 0.80 H new ATOM 0 HD13 ILE A 56 -5.167 -2.104 3.125 1.00 0.80 H new ATOM 884 N CYS A 57 -8.629 1.104 5.006 1.00 0.53 N ATOM 885 CA CYS A 57 -9.215 1.824 6.123 1.00 0.62 C ATOM 886 C CYS A 57 -9.808 3.151 5.634 1.00 0.44 C ATOM 887 O CYS A 57 -10.846 3.567 6.142 1.00 0.50 O ATOM 888 CB CYS A 57 -8.135 2.005 7.202 1.00 0.88 C ATOM 889 SG CYS A 57 -6.560 2.581 6.481 1.00 1.13 S ATOM 0 H CYS A 57 -7.624 0.959 5.101 1.00 0.53 H new ATOM 0 HA CYS A 57 -10.040 1.265 6.566 1.00 0.62 H new ATOM 0 HB2 CYS A 57 -8.480 2.723 7.947 1.00 0.88 H new ATOM 0 HB3 CYS A 57 -7.975 1.060 7.720 1.00 0.88 H new ATOM 0 HG CYS A 57 -6.701 2.736 5.198 1.00 1.13 H new ATOM 894 N ARG A 58 -9.197 3.805 4.631 1.00 0.43 N ATOM 895 CA ARG A 58 -9.785 4.960 3.940 1.00 0.46 C ATOM 896 C ARG A 58 -9.642 6.212 4.802 1.00 0.58 C ATOM 897 O ARG A 58 -10.391 7.175 4.652 1.00 0.73 O ATOM 898 CB ARG A 58 -11.236 4.614 3.538 1.00 0.51 C ATOM 899 CG ARG A 58 -11.661 5.143 2.169 1.00 0.62 C ATOM 900 CD ARG A 58 -11.676 6.670 2.134 1.00 1.44 C ATOM 901 NE ARG A 58 -12.549 7.168 1.060 1.00 1.91 N ATOM 902 CZ ARG A 58 -13.875 7.339 1.181 1.00 2.79 C ATOM 903 NH1 ARG A 58 -14.486 7.071 2.337 1.00 4.12 N ATOM 904 NH2 ARG A 58 -14.592 7.776 0.145 1.00 3.12 N ATOM 0 H ARG A 58 -8.277 3.544 4.277 1.00 0.43 H new ATOM 0 HA ARG A 58 -9.254 5.187 3.016 1.00 0.46 H new ATOM 0 HB2 ARG A 58 -11.353 3.530 3.546 1.00 0.51 H new ATOM 0 HB3 ARG A 58 -11.913 5.013 4.293 1.00 0.51 H new ATOM 0 HG2 ARG A 58 -10.979 4.768 1.406 1.00 0.62 H new ATOM 0 HG3 ARG A 58 -12.653 4.763 1.924 1.00 0.62 H new ATOM 0 HD2 ARG A 58 -12.020 7.055 3.094 1.00 1.44 H new ATOM 0 HD3 ARG A 58 -10.663 7.043 1.985 1.00 1.44 H new ATOM 0 HE ARG A 58 -12.119 7.399 0.164 1.00 1.91 H new ATOM 0 HH11 ARG A 58 -13.945 6.735 3.134 1.00 4.12 H new ATOM 0 HH12 ARG A 58 -15.494 7.203 2.424 1.00 4.12 H new ATOM 0 HH21 ARG A 58 -14.133 7.981 -0.742 1.00 3.12 H new ATOM 0 HH22 ARG A 58 -15.599 7.905 0.240 1.00 3.12 H new ATOM 918 N VAL A 59 -8.627 6.243 5.663 1.00 0.57 N ATOM 919 CA VAL A 59 -8.420 7.336 6.595 1.00 0.63 C ATOM 920 C VAL A 59 -6.983 7.765 6.570 1.00 0.53 C ATOM 921 O VAL A 59 -6.105 6.989 6.212 1.00 0.44 O ATOM 922 CB VAL A 59 -8.774 6.930 8.021 1.00 0.69 C ATOM 923 CG1 VAL A 59 -10.088 6.171 8.028 1.00 0.80 C ATOM 924 CG2 VAL A 59 -7.710 6.085 8.724 1.00 0.60 C ATOM 0 H VAL A 59 -7.926 5.505 5.730 1.00 0.57 H new ATOM 0 HA VAL A 59 -9.071 8.154 6.286 1.00 0.63 H new ATOM 0 HB VAL A 59 -8.847 7.863 8.580 1.00 0.69 H new ATOM 0 HG11 VAL A 59 -10.336 5.883 9.050 1.00 0.80 H new ATOM 0 HG12 VAL A 59 -10.878 6.807 7.628 1.00 0.80 H new ATOM 0 HG13 VAL A 59 -9.995 5.277 7.412 1.00 0.80 H new ATOM 0 HG21 VAL A 59 -8.046 5.842 9.732 1.00 0.60 H new ATOM 0 HG22 VAL A 59 -7.548 5.164 8.164 1.00 0.60 H new ATOM 0 HG23 VAL A 59 -6.777 6.646 8.777 1.00 0.60 H new ATOM 934 N ASP A 60 -6.718 8.988 6.987 1.00 0.54 N ATOM 935 CA ASP A 60 -5.364 9.440 7.063 1.00 0.45 C ATOM 936 C ASP A 60 -4.734 8.697 8.216 1.00 0.36 C ATOM 937 O ASP A 60 -5.253 8.752 9.327 1.00 0.52 O ATOM 938 CB ASP A 60 -5.305 10.947 7.347 1.00 0.56 C ATOM 939 CG ASP A 60 -6.190 11.801 6.429 1.00 0.83 C ATOM 940 OD1 ASP A 60 -7.431 11.603 6.461 1.00 1.36 O ATOM 941 OD2 ASP A 60 -5.624 12.612 5.665 1.00 2.34 O ATOM 0 H ASP A 60 -7.420 9.670 7.273 1.00 0.54 H new ATOM 0 HA ASP A 60 -4.847 9.257 6.121 1.00 0.45 H new ATOM 0 HB2 ASP A 60 -5.601 11.121 8.381 1.00 0.56 H new ATOM 0 HB3 ASP A 60 -4.272 11.282 7.250 1.00 0.56 H new ATOM 946 N ILE A 61 -3.622 8.019 7.946 1.00 0.32 N ATOM 947 CA ILE A 61 -2.911 7.205 8.905 1.00 0.46 C ATOM 948 C ILE A 61 -2.835 7.875 10.281 1.00 0.67 C ATOM 949 O ILE A 61 -3.080 7.218 11.287 1.00 1.00 O ATOM 950 CB ILE A 61 -1.534 6.856 8.337 1.00 0.63 C ATOM 951 CG1 ILE A 61 -1.627 6.221 6.934 1.00 0.71 C ATOM 952 CG2 ILE A 61 -0.869 5.851 9.265 1.00 0.81 C ATOM 953 CD1 ILE A 61 -1.436 7.228 5.800 1.00 0.74 C ATOM 0 H ILE A 61 -3.185 8.026 7.025 1.00 0.32 H new ATOM 0 HA ILE A 61 -3.460 6.278 9.069 1.00 0.46 H new ATOM 0 HB ILE A 61 -0.961 7.780 8.258 1.00 0.63 H new ATOM 0 HG12 ILE A 61 -0.873 5.439 6.846 1.00 0.71 H new ATOM 0 HG13 ILE A 61 -2.599 5.741 6.824 1.00 0.71 H new ATOM 0 HG21 ILE A 61 0.115 5.591 8.875 1.00 0.81 H new ATOM 0 HG22 ILE A 61 -0.762 6.288 10.258 1.00 0.81 H new ATOM 0 HG23 ILE A 61 -1.483 4.953 9.329 1.00 0.81 H new ATOM 0 HD11 ILE A 61 -1.513 6.715 4.841 1.00 0.74 H new ATOM 0 HD12 ILE A 61 -2.206 7.997 5.863 1.00 0.74 H new ATOM 0 HD13 ILE A 61 -0.453 7.690 5.886 1.00 0.74 H new