USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=9 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 51 ASN : amide:sc= 0.0729 X(o=0.13,f=0) USER MOD Set 1.2: A 53 LYS NZ :NH3+ -145:sc= 0.0559 (180deg=0) USER MOD Set 2.1: A 17 CYS SG : rot -154:sc= 1.38 USER MOD Set 2.2: A 40 HIS : no HE2:sc= -0.0913 K(o=1.3,f=-0.53) USER MOD Set 3.1: A 35 CYS SG : rot 30:sc= -29.2! USER MOD Set 3.2: A 37 HIS : no HD1:sc= -3.64! C(o=-55!,f=-61!) USER MOD Set 3.3: A 54 CYS SG : rot 97:sc= -19.7! USER MOD Set 3.4: A 57 CYS SG : rot 59:sc= -2.04! 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 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.295 X(o=-0.29,f=-0.17) USER MOD Single : A 46 GLN : amide:sc= 0.265 X(o=0.26,f=0) USER MOD Single : A 50 THR OG1 : rot -79:sc= 0.61 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.358 -7.974 3.661 1.00 0.55 N ATOM 186 CA GLU A 14 -0.975 -7.848 2.273 1.00 0.69 C ATOM 187 C GLU A 14 -2.045 -8.572 1.477 1.00 0.85 C ATOM 188 O GLU A 14 -2.197 -9.776 1.655 1.00 1.26 O ATOM 189 CB GLU A 14 0.387 -8.533 2.064 1.00 1.14 C ATOM 190 CG GLU A 14 0.844 -8.513 0.598 1.00 2.67 C ATOM 191 CD GLU A 14 0.259 -9.630 -0.277 1.00 3.63 C ATOM 192 OE1 GLU A 14 0.656 -10.797 -0.075 1.00 3.84 O ATOM 193 OE2 GLU A 14 -0.541 -9.289 -1.179 1.00 5.02 O ATOM 0 HA GLU A 14 -0.887 -6.807 1.964 1.00 0.69 H new ATOM 0 HB2 GLU A 14 1.137 -8.037 2.680 1.00 1.14 H new ATOM 0 HB3 GLU A 14 0.326 -9.566 2.407 1.00 1.14 H new ATOM 0 HG2 GLU A 14 0.575 -7.551 0.162 1.00 2.67 H new ATOM 0 HG3 GLU A 14 1.931 -8.582 0.571 1.00 2.67 H new ATOM 200 N GLU A 15 -2.781 -7.875 0.612 1.00 0.92 N ATOM 201 CA GLU A 15 -3.795 -8.510 -0.202 1.00 1.17 C ATOM 202 C GLU A 15 -3.883 -7.810 -1.561 1.00 1.24 C ATOM 203 O GLU A 15 -4.926 -7.274 -1.930 1.00 2.54 O ATOM 204 CB GLU A 15 -5.132 -8.564 0.567 1.00 1.46 C ATOM 205 CG GLU A 15 -5.375 -9.940 1.204 1.00 1.76 C ATOM 206 CD GLU A 15 -6.376 -9.852 2.354 1.00 2.91 C ATOM 207 OE1 GLU A 15 -6.039 -9.183 3.361 1.00 4.37 O ATOM 208 OE2 GLU A 15 -7.457 -10.463 2.207 1.00 3.23 O ATOM 0 H GLU A 15 -2.688 -6.870 0.463 1.00 0.92 H new ATOM 0 HA GLU A 15 -3.527 -9.546 -0.410 1.00 1.17 H new ATOM 0 HB2 GLU A 15 -5.134 -7.800 1.344 1.00 1.46 H new ATOM 0 HB3 GLU A 15 -5.951 -8.330 -0.113 1.00 1.46 H new ATOM 0 HG2 GLU A 15 -5.746 -10.632 0.448 1.00 1.76 H new ATOM 0 HG3 GLU A 15 -4.432 -10.345 1.571 1.00 1.76 H new ATOM 215 N LYS A 16 -2.805 -7.928 -2.348 1.00 0.86 N ATOM 216 CA LYS A 16 -2.677 -7.478 -3.735 1.00 0.76 C ATOM 217 C LYS A 16 -2.722 -5.946 -3.762 1.00 0.63 C ATOM 218 O LYS A 16 -3.164 -5.295 -2.819 1.00 0.85 O ATOM 219 CB LYS A 16 -3.773 -8.083 -4.640 1.00 0.88 C ATOM 220 CG LYS A 16 -3.835 -9.624 -4.695 1.00 2.12 C ATOM 221 CD LYS A 16 -4.254 -10.267 -3.369 1.00 3.42 C ATOM 222 CE LYS A 16 -4.730 -11.710 -3.515 1.00 4.93 C ATOM 223 NZ LYS A 16 -5.009 -12.301 -2.186 1.00 6.28 N ATOM 0 H LYS A 16 -1.949 -8.367 -2.010 1.00 0.86 H new ATOM 0 HA LYS A 16 -1.723 -7.825 -4.132 1.00 0.76 H new ATOM 0 HB2 LYS A 16 -4.741 -7.713 -4.301 1.00 0.88 H new ATOM 0 HB3 LYS A 16 -3.626 -7.709 -5.653 1.00 0.88 H new ATOM 0 HG2 LYS A 16 -4.537 -9.924 -5.473 1.00 2.12 H new ATOM 0 HG3 LYS A 16 -2.857 -10.009 -4.983 1.00 2.12 H new ATOM 0 HD2 LYS A 16 -3.411 -10.239 -2.679 1.00 3.42 H new ATOM 0 HD3 LYS A 16 -5.052 -9.673 -2.923 1.00 3.42 H new ATOM 0 HE2 LYS A 16 -5.629 -11.742 -4.130 1.00 4.93 H new ATOM 0 HE3 LYS A 16 -3.971 -12.299 -4.030 1.00 4.93 H new ATOM 0 HZ1 LYS A 16 -5.332 -13.283 -2.303 1.00 6.28 H new ATOM 0 HZ2 LYS A 16 -4.142 -12.288 -1.611 1.00 6.28 H new ATOM 0 HZ3 LYS A 16 -5.749 -11.748 -1.709 1.00 6.28 H new ATOM 237 N CYS A 17 -2.212 -5.333 -4.827 1.00 0.65 N ATOM 238 CA CYS A 17 -2.144 -3.906 -4.903 1.00 0.67 C ATOM 239 C CYS A 17 -3.383 -3.387 -5.608 1.00 0.70 C ATOM 240 O CYS A 17 -3.747 -3.823 -6.698 1.00 0.90 O ATOM 241 CB CYS A 17 -0.894 -3.478 -5.656 1.00 0.67 C ATOM 242 SG CYS A 17 -0.161 -1.996 -4.934 1.00 0.42 S ATOM 0 H CYS A 17 -1.843 -5.819 -5.644 1.00 0.65 H new ATOM 0 HA CYS A 17 -2.097 -3.491 -3.896 1.00 0.67 H new ATOM 0 HB2 CYS A 17 -0.165 -4.288 -5.644 1.00 0.67 H new ATOM 0 HB3 CYS A 17 -1.144 -3.290 -6.700 1.00 0.67 H new ATOM 0 HG CYS A 17 0.521 -1.363 -5.842 1.00 0.42 H new ATOM 247 N THR A 18 -3.978 -2.376 -5.002 1.00 0.69 N ATOM 248 CA THR A 18 -5.148 -1.716 -5.536 1.00 0.76 C ATOM 249 C THR A 18 -4.712 -0.407 -6.173 1.00 0.68 C ATOM 250 O THR A 18 -5.285 0.024 -7.168 1.00 0.75 O ATOM 251 CB THR A 18 -6.197 -1.618 -4.424 1.00 0.91 C ATOM 252 OG1 THR A 18 -7.423 -2.138 -4.884 1.00 1.92 O ATOM 253 CG2 THR A 18 -6.411 -0.204 -3.907 1.00 1.60 C ATOM 0 H THR A 18 -3.656 -1.988 -4.115 1.00 0.69 H new ATOM 0 HA THR A 18 -5.636 -2.271 -6.337 1.00 0.76 H new ATOM 0 HB THR A 18 -5.814 -2.202 -3.587 1.00 0.91 H new ATOM 0 HG1 THR A 18 -8.093 -2.076 -4.171 1.00 1.92 H new ATOM 0 HG21 THR A 18 -7.167 -0.214 -3.122 1.00 1.60 H new ATOM 0 HG22 THR A 18 -5.475 0.182 -3.504 1.00 1.60 H new ATOM 0 HG23 THR A 18 -6.745 0.436 -4.724 1.00 1.60 H new ATOM 261 N ILE A 19 -3.646 0.204 -5.654 1.00 0.59 N ATOM 262 CA ILE A 19 -3.148 1.448 -6.183 1.00 0.56 C ATOM 263 C ILE A 19 -2.540 1.186 -7.555 1.00 0.53 C ATOM 264 O ILE A 19 -2.768 1.958 -8.481 1.00 0.58 O ATOM 265 CB ILE A 19 -2.163 2.066 -5.177 1.00 0.68 C ATOM 266 CG1 ILE A 19 -2.864 2.468 -3.860 1.00 0.77 C ATOM 267 CG2 ILE A 19 -1.496 3.296 -5.782 1.00 0.83 C ATOM 268 CD1 ILE A 19 -2.706 1.389 -2.791 1.00 0.77 C ATOM 0 H ILE A 19 -3.116 -0.157 -4.861 1.00 0.59 H new ATOM 0 HA ILE A 19 -3.946 2.177 -6.322 1.00 0.56 H new ATOM 0 HB ILE A 19 -1.414 1.307 -4.950 1.00 0.68 H new ATOM 0 HG12 ILE A 19 -2.446 3.407 -3.496 1.00 0.77 H new ATOM 0 HG13 ILE A 19 -3.923 2.643 -4.049 1.00 0.77 H new ATOM 0 HG21 ILE A 19 -0.801 3.725 -5.060 1.00 0.83 H new ATOM 0 HG22 ILE A 19 -0.953 3.010 -6.683 1.00 0.83 H new ATOM 0 HG23 ILE A 19 -2.257 4.034 -6.036 1.00 0.83 H new ATOM 0 HD11 ILE A 19 -3.211 1.705 -1.878 1.00 0.77 H new ATOM 0 HD12 ILE A 19 -3.147 0.458 -3.146 1.00 0.77 H new ATOM 0 HD13 ILE A 19 -1.647 1.234 -2.585 1.00 0.77 H new ATOM 280 N CYS A 20 -1.800 0.082 -7.704 1.00 0.54 N ATOM 281 CA CYS A 20 -1.262 -0.251 -9.019 1.00 0.73 C ATOM 282 C CYS A 20 -2.287 -1.005 -9.874 1.00 0.84 C ATOM 283 O CYS A 20 -1.929 -1.453 -10.960 1.00 1.10 O ATOM 284 CB CYS A 20 -0.019 -1.141 -8.918 1.00 0.78 C ATOM 285 SG CYS A 20 1.277 -0.426 -7.877 1.00 1.41 S ATOM 0 H CYS A 20 -1.568 -0.573 -6.957 1.00 0.54 H new ATOM 0 HA CYS A 20 -1.007 0.703 -9.481 1.00 0.73 H new ATOM 0 HB2 CYS A 20 -0.306 -2.113 -8.516 1.00 0.78 H new ATOM 0 HB3 CYS A 20 0.379 -1.315 -9.918 1.00 0.78 H new ATOM 290 N LEU A 21 -3.509 -1.233 -9.371 1.00 0.72 N ATOM 291 CA LEU A 21 -4.435 -2.233 -9.911 1.00 0.91 C ATOM 292 C LEU A 21 -3.712 -3.499 -10.405 1.00 1.27 C ATOM 293 O LEU A 21 -3.881 -3.928 -11.545 1.00 1.83 O ATOM 294 CB LEU A 21 -5.327 -1.635 -10.988 1.00 0.94 C ATOM 295 CG LEU A 21 -6.440 -0.783 -10.361 1.00 0.98 C ATOM 296 CD1 LEU A 21 -6.081 0.695 -10.408 1.00 1.14 C ATOM 297 CD2 LEU A 21 -7.743 -1.074 -11.093 1.00 1.10 C ATOM 0 H LEU A 21 -3.883 -0.723 -8.571 1.00 0.72 H new ATOM 0 HA LEU A 21 -5.076 -2.548 -9.088 1.00 0.91 H new ATOM 0 HB2 LEU A 21 -4.730 -1.022 -11.663 1.00 0.94 H new ATOM 0 HB3 LEU A 21 -5.767 -2.433 -11.587 1.00 0.94 H new ATOM 0 HG LEU A 21 -6.560 -1.041 -9.309 1.00 0.98 H new ATOM 0 HD11 LEU A 21 -6.884 1.279 -9.958 1.00 1.14 H new ATOM 0 HD12 LEU A 21 -5.157 0.863 -9.855 1.00 1.14 H new ATOM 0 HD13 LEU A 21 -5.945 1.004 -11.444 1.00 1.14 H new ATOM 0 HD21 LEU A 21 -8.545 -0.476 -10.660 1.00 1.10 H new ATOM 0 HD22 LEU A 21 -7.632 -0.822 -12.148 1.00 1.10 H new ATOM 0 HD23 LEU A 21 -7.986 -2.132 -10.996 1.00 1.10 H new ATOM 309 N SER A 22 -2.889 -4.117 -9.557 1.00 1.08 N ATOM 310 CA SER A 22 -2.139 -5.301 -9.952 1.00 1.40 C ATOM 311 C SER A 22 -1.622 -6.021 -8.711 1.00 1.16 C ATOM 312 O SER A 22 -1.509 -5.427 -7.644 1.00 0.87 O ATOM 313 CB SER A 22 -0.973 -4.895 -10.857 1.00 1.72 C ATOM 314 OG SER A 22 -0.564 -6.010 -11.620 1.00 2.36 O ATOM 0 H SER A 22 -2.728 -3.815 -8.596 1.00 1.08 H new ATOM 0 HA SER A 22 -2.792 -5.977 -10.503 1.00 1.40 H new ATOM 0 HB2 SER A 22 -1.275 -4.081 -11.515 1.00 1.72 H new ATOM 0 HB3 SER A 22 -0.142 -4.527 -10.255 1.00 1.72 H new ATOM 0 HG SER A 22 0.181 -5.753 -12.202 1.00 2.36 H new ATOM 320 N ILE A 23 -1.293 -7.306 -8.812 1.00 1.33 N ATOM 321 CA ILE A 23 -0.781 -8.030 -7.673 1.00 1.13 C ATOM 322 C ILE A 23 0.641 -7.597 -7.348 1.00 1.07 C ATOM 323 O ILE A 23 1.319 -6.945 -8.143 1.00 1.21 O ATOM 324 CB ILE A 23 -0.911 -9.535 -7.904 1.00 1.08 C ATOM 325 CG1 ILE A 23 -0.185 -10.091 -9.134 1.00 1.40 C ATOM 326 CG2 ILE A 23 -2.394 -9.868 -8.020 1.00 1.29 C ATOM 327 CD1 ILE A 23 1.225 -10.536 -8.772 1.00 3.12 C ATOM 0 H ILE A 23 -1.374 -7.856 -9.667 1.00 1.33 H new ATOM 0 HA ILE A 23 -1.379 -7.790 -6.794 1.00 1.13 H new ATOM 0 HB ILE A 23 -0.425 -10.008 -7.051 1.00 1.08 H new ATOM 0 HG12 ILE A 23 -0.744 -10.933 -9.542 1.00 1.40 H new ATOM 0 HG13 ILE A 23 -0.143 -9.329 -9.912 1.00 1.40 H new ATOM 0 HG21 ILE A 23 -2.515 -10.939 -8.186 1.00 1.29 H new ATOM 0 HG22 ILE A 23 -2.904 -9.583 -7.100 1.00 1.29 H new ATOM 0 HG23 ILE A 23 -2.825 -9.320 -8.858 1.00 1.29 H new ATOM 0 HD11 ILE A 23 1.722 -10.927 -9.660 1.00 3.12 H new ATOM 0 HD12 ILE A 23 1.787 -9.686 -8.386 1.00 3.12 H new ATOM 0 HD13 ILE A 23 1.177 -11.314 -8.010 1.00 3.12 H new ATOM 339 N LEU A 24 1.100 -7.985 -6.161 1.00 0.90 N ATOM 340 CA LEU A 24 2.497 -7.964 -5.823 1.00 0.89 C ATOM 341 C LEU A 24 2.982 -9.397 -5.638 1.00 1.38 C ATOM 342 O LEU A 24 2.184 -10.304 -5.411 1.00 1.92 O ATOM 343 CB LEU A 24 2.728 -7.119 -4.575 1.00 1.28 C ATOM 344 CG LEU A 24 1.704 -7.177 -3.447 1.00 0.53 C ATOM 345 CD1 LEU A 24 2.369 -6.674 -2.174 1.00 0.67 C ATOM 346 CD2 LEU A 24 0.536 -6.221 -3.676 1.00 2.21 C ATOM 0 H LEU A 24 0.498 -8.323 -5.410 1.00 0.90 H new ATOM 0 HA LEU A 24 3.071 -7.506 -6.629 1.00 0.89 H new ATOM 0 HB2 LEU A 24 3.694 -7.404 -4.158 1.00 1.28 H new ATOM 0 HB3 LEU A 24 2.811 -6.079 -4.892 1.00 1.28 H new ATOM 0 HG LEU A 24 1.349 -8.206 -3.392 1.00 0.53 H new ATOM 0 HD11 LEU A 24 1.654 -6.707 -1.352 1.00 0.67 H new ATOM 0 HD12 LEU A 24 3.224 -7.306 -1.936 1.00 0.67 H new ATOM 0 HD13 LEU A 24 2.706 -5.648 -2.321 1.00 0.67 H new ATOM 0 HD21 LEU A 24 -0.166 -6.299 -2.846 1.00 2.21 H new ATOM 0 HD22 LEU A 24 0.910 -5.199 -3.741 1.00 2.21 H new ATOM 0 HD23 LEU A 24 0.029 -6.481 -4.605 1.00 2.21 H new ATOM 410 N ASP A 29 11.283 -4.850 -3.471 1.00 0.55 N ATOM 411 CA ASP A 29 11.117 -4.474 -2.081 1.00 0.50 C ATOM 412 C ASP A 29 9.741 -3.832 -1.943 1.00 0.50 C ATOM 413 O ASP A 29 9.417 -2.874 -2.644 1.00 0.60 O ATOM 414 CB ASP A 29 12.248 -3.526 -1.661 1.00 0.84 C ATOM 415 CG ASP A 29 12.258 -3.287 -0.153 1.00 1.52 C ATOM 416 OD1 ASP A 29 11.378 -3.833 0.548 1.00 2.43 O ATOM 417 OD2 ASP A 29 13.140 -2.542 0.331 1.00 2.46 O ATOM 0 HA ASP A 29 11.173 -5.339 -1.421 1.00 0.50 H new ATOM 0 HB2 ASP A 29 13.206 -3.945 -1.969 1.00 0.84 H new ATOM 0 HB3 ASP A 29 12.135 -2.574 -2.179 1.00 0.84 H new ATOM 422 N VAL A 30 8.892 -4.385 -1.083 1.00 0.55 N ATOM 423 CA VAL A 30 7.545 -3.888 -0.870 1.00 0.59 C ATOM 424 C VAL A 30 7.510 -3.020 0.380 1.00 0.64 C ATOM 425 O VAL A 30 8.515 -2.893 1.074 1.00 0.72 O ATOM 426 CB VAL A 30 6.570 -5.052 -0.756 1.00 0.52 C ATOM 427 CG1 VAL A 30 6.353 -5.688 -2.118 1.00 0.56 C ATOM 428 CG2 VAL A 30 7.030 -6.094 0.251 1.00 0.51 C ATOM 0 H VAL A 30 9.125 -5.197 -0.512 1.00 0.55 H new ATOM 0 HA VAL A 30 7.244 -3.278 -1.722 1.00 0.59 H new ATOM 0 HB VAL A 30 5.625 -4.651 -0.391 1.00 0.52 H new ATOM 0 HG11 VAL A 30 5.654 -6.519 -2.024 1.00 0.56 H new ATOM 0 HG12 VAL A 30 5.945 -4.947 -2.805 1.00 0.56 H new ATOM 0 HG13 VAL A 30 7.304 -6.055 -2.504 1.00 0.56 H new ATOM 0 HG21 VAL A 30 6.301 -6.903 0.296 1.00 0.51 H new ATOM 0 HG22 VAL A 30 7.997 -6.493 -0.054 1.00 0.51 H new ATOM 0 HG23 VAL A 30 7.122 -5.634 1.235 1.00 0.51 H new ATOM 438 N ARG A 31 6.359 -2.421 0.701 1.00 0.61 N ATOM 439 CA ARG A 31 6.250 -1.659 1.938 1.00 0.61 C ATOM 440 C ARG A 31 4.806 -1.585 2.393 1.00 0.60 C ATOM 441 O ARG A 31 3.907 -1.370 1.585 1.00 0.61 O ATOM 442 CB ARG A 31 6.817 -0.242 1.758 1.00 0.65 C ATOM 443 CG ARG A 31 7.801 0.180 2.857 1.00 0.70 C ATOM 444 CD ARG A 31 9.054 -0.679 2.682 1.00 1.46 C ATOM 445 NE ARG A 31 10.230 -0.209 3.412 1.00 1.90 N ATOM 446 CZ ARG A 31 11.421 -0.786 3.204 1.00 2.74 C ATOM 447 NH1 ARG A 31 11.507 -1.869 2.434 1.00 3.41 N ATOM 448 NH2 ARG A 31 12.525 -0.281 3.753 1.00 3.21 N ATOM 0 H ARG A 31 5.512 -2.450 0.134 1.00 0.61 H new ATOM 0 HA ARG A 31 6.834 -2.173 2.702 1.00 0.61 H new ATOM 0 HB2 ARG A 31 7.319 -0.183 0.792 1.00 0.65 H new ATOM 0 HB3 ARG A 31 5.991 0.468 1.732 1.00 0.65 H new ATOM 0 HG2 ARG A 31 8.044 1.239 2.773 1.00 0.70 H new ATOM 0 HG3 ARG A 31 7.365 0.031 3.845 1.00 0.70 H new ATOM 0 HD2 ARG A 31 8.827 -1.696 3.003 1.00 1.46 H new ATOM 0 HD3 ARG A 31 9.298 -0.727 1.621 1.00 1.46 H new ATOM 0 HE ARG A 31 10.144 0.558 4.079 1.00 1.90 H new ATOM 0 HH11 ARG A 31 10.667 -2.257 2.004 1.00 3.41 H new ATOM 0 HH12 ARG A 31 12.413 -2.310 2.274 1.00 3.41 H new ATOM 0 HH21 ARG A 31 12.468 0.553 4.338 1.00 3.21 H new ATOM 0 HH22 ARG A 31 13.427 -0.728 3.588 1.00 3.21 H new ATOM 462 N ARG A 32 4.573 -1.709 3.699 1.00 0.64 N ATOM 463 CA ARG A 32 3.287 -1.347 4.248 1.00 0.60 C ATOM 464 C ARG A 32 3.273 0.125 4.571 1.00 0.61 C ATOM 465 O ARG A 32 4.327 0.710 4.818 1.00 0.76 O ATOM 466 CB ARG A 32 2.936 -2.194 5.473 1.00 0.70 C ATOM 467 CG ARG A 32 3.953 -2.172 6.627 1.00 0.75 C ATOM 468 CD ARG A 32 4.690 -3.512 6.721 1.00 1.32 C ATOM 469 NE ARG A 32 5.162 -3.785 8.080 1.00 1.56 N ATOM 470 CZ ARG A 32 6.324 -3.459 8.642 1.00 2.12 C ATOM 471 NH1 ARG A 32 7.202 -2.707 7.979 1.00 3.50 N ATOM 472 NH2 ARG A 32 6.596 -3.891 9.872 1.00 2.36 N ATOM 0 H ARG A 32 5.251 -2.052 4.379 1.00 0.64 H new ATOM 0 HA ARG A 32 2.520 -1.550 3.501 1.00 0.60 H new ATOM 0 HB2 ARG A 32 1.973 -1.857 5.858 1.00 0.70 H new ATOM 0 HB3 ARG A 32 2.807 -3.227 5.150 1.00 0.70 H new ATOM 0 HG2 ARG A 32 4.670 -1.366 6.472 1.00 0.75 H new ATOM 0 HG3 ARG A 32 3.441 -1.966 7.567 1.00 0.75 H new ATOM 0 HD2 ARG A 32 4.026 -4.314 6.400 1.00 1.32 H new ATOM 0 HD3 ARG A 32 5.538 -3.508 6.037 1.00 1.32 H new ATOM 0 HE ARG A 32 4.511 -4.295 8.678 1.00 1.56 H new ATOM 0 HH11 ARG A 32 6.985 -2.379 7.038 1.00 3.50 H new ATOM 0 HH12 ARG A 32 8.091 -2.459 8.413 1.00 3.50 H new ATOM 0 HH21 ARG A 32 5.917 -4.465 10.373 1.00 2.36 H new ATOM 0 HH22 ARG A 32 7.483 -3.648 10.313 1.00 2.36 H new ATOM 486 N LEU A 33 2.076 0.709 4.588 1.00 0.52 N ATOM 487 CA LEU A 33 1.948 2.003 5.236 1.00 0.49 C ATOM 488 C LEU A 33 1.814 1.728 6.744 1.00 0.48 C ATOM 489 O LEU A 33 1.441 0.617 7.121 1.00 0.60 O ATOM 490 CB LEU A 33 0.794 2.881 4.725 1.00 0.78 C ATOM 491 CG LEU A 33 0.114 2.597 3.384 1.00 0.69 C ATOM 492 CD1 LEU A 33 -0.517 1.213 3.259 1.00 0.98 C ATOM 493 CD2 LEU A 33 -0.951 3.668 3.152 1.00 1.04 C ATOM 0 H LEU A 33 1.222 0.327 4.181 1.00 0.52 H new ATOM 0 HA LEU A 33 2.834 2.592 4.998 1.00 0.49 H new ATOM 0 HB2 LEU A 33 0.015 2.858 5.487 1.00 0.78 H new ATOM 0 HB3 LEU A 33 1.168 3.904 4.682 1.00 0.78 H new ATOM 0 HG LEU A 33 0.898 2.621 2.627 1.00 0.69 H new ATOM 0 HD11 LEU A 33 -0.973 1.109 2.274 1.00 0.98 H new ATOM 0 HD12 LEU A 33 0.251 0.450 3.386 1.00 0.98 H new ATOM 0 HD13 LEU A 33 -1.281 1.091 4.027 1.00 0.98 H new ATOM 0 HD21 LEU A 33 -1.450 3.485 2.200 1.00 1.04 H new ATOM 0 HD22 LEU A 33 -1.684 3.633 3.958 1.00 1.04 H new ATOM 0 HD23 LEU A 33 -0.480 4.651 3.132 1.00 1.04 H new ATOM 505 N PRO A 34 2.014 2.721 7.623 1.00 0.49 N ATOM 506 CA PRO A 34 1.706 2.579 9.047 1.00 0.73 C ATOM 507 C PRO A 34 0.229 2.194 9.288 1.00 0.98 C ATOM 508 O PRO A 34 -0.113 1.626 10.316 1.00 1.40 O ATOM 509 CB PRO A 34 2.081 3.914 9.702 1.00 0.95 C ATOM 510 CG PRO A 34 2.883 4.674 8.640 1.00 0.64 C ATOM 511 CD PRO A 34 2.452 4.066 7.307 1.00 0.51 C ATOM 0 HA PRO A 34 2.276 1.762 9.490 1.00 0.73 H new ATOM 0 HB2 PRO A 34 1.192 4.471 9.997 1.00 0.95 H new ATOM 0 HB3 PRO A 34 2.672 3.757 10.604 1.00 0.95 H new ATOM 0 HG2 PRO A 34 2.669 5.742 8.674 1.00 0.64 H new ATOM 0 HG3 PRO A 34 3.955 4.558 8.798 1.00 0.64 H new ATOM 0 HD2 PRO A 34 1.648 4.645 6.853 1.00 0.51 H new ATOM 0 HD3 PRO A 34 3.277 4.054 6.595 1.00 0.51 H new ATOM 519 N CYS A 35 -0.617 2.445 8.280 1.00 0.96 N ATOM 520 CA CYS A 35 -1.999 2.027 8.024 1.00 1.56 C ATOM 521 C CYS A 35 -2.322 0.554 8.295 1.00 1.91 C ATOM 522 O CYS A 35 -3.490 0.182 8.095 1.00 3.35 O ATOM 523 CB CYS A 35 -2.137 2.205 6.518 1.00 1.87 C ATOM 524 SG CYS A 35 -3.738 1.876 5.739 1.00 2.46 S ATOM 0 H CYS A 35 -0.296 3.035 7.512 1.00 0.96 H new ATOM 0 HA CYS A 35 -2.656 2.601 8.678 1.00 1.56 H new ATOM 0 HB2 CYS A 35 -1.861 3.232 6.281 1.00 1.87 H new ATOM 0 HB3 CYS A 35 -1.400 1.559 6.041 1.00 1.87 H new ATOM 0 HG CYS A 35 -4.692 2.132 6.584 1.00 2.46 H new ATOM 529 N MET A 36 -1.320 -0.288 8.552 1.00 0.80 N ATOM 530 CA MET A 36 -1.392 -1.727 8.854 1.00 0.70 C ATOM 531 C MET A 36 -1.441 -2.547 7.570 1.00 0.67 C ATOM 532 O MET A 36 -0.802 -3.586 7.449 1.00 0.83 O ATOM 533 CB MET A 36 -2.525 -2.070 9.849 1.00 0.61 C ATOM 534 CG MET A 36 -3.001 -3.528 9.836 1.00 1.87 C ATOM 535 SD MET A 36 -4.170 -3.939 8.505 1.00 3.77 S ATOM 536 CE MET A 36 -4.890 -5.446 9.205 1.00 4.77 C ATOM 0 H MET A 36 -0.355 0.042 8.556 1.00 0.80 H new ATOM 0 HA MET A 36 -0.474 -2.006 9.372 1.00 0.70 H new ATOM 0 HB2 MET A 36 -2.186 -1.827 10.856 1.00 0.61 H new ATOM 0 HB3 MET A 36 -3.378 -1.426 9.636 1.00 0.61 H new ATOM 0 HG2 MET A 36 -2.131 -4.178 9.749 1.00 1.87 H new ATOM 0 HG3 MET A 36 -3.471 -3.750 10.794 1.00 1.87 H new ATOM 0 HE1 MET A 36 -5.637 -5.845 8.519 1.00 4.77 H new ATOM 0 HE2 MET A 36 -4.105 -6.187 9.358 1.00 4.77 H new ATOM 0 HE3 MET A 36 -5.361 -5.214 10.160 1.00 4.77 H new ATOM 546 N HIS A 37 -2.209 -2.082 6.596 1.00 0.60 N ATOM 547 CA HIS A 37 -2.321 -2.715 5.305 1.00 0.57 C ATOM 548 C HIS A 37 -0.991 -2.579 4.546 1.00 0.50 C ATOM 549 O HIS A 37 -0.297 -1.567 4.670 1.00 0.57 O ATOM 550 CB HIS A 37 -3.453 -2.018 4.556 1.00 0.57 C ATOM 551 CG HIS A 37 -4.825 -2.028 5.231 1.00 0.65 C ATOM 552 ND1 HIS A 37 -5.470 -1.058 6.029 1.00 0.50 N ATOM 553 CD2 HIS A 37 -5.742 -3.002 4.968 1.00 1.10 C ATOM 554 CE1 HIS A 37 -6.750 -1.433 6.144 1.00 0.89 C ATOM 555 NE2 HIS A 37 -6.931 -2.632 5.560 1.00 1.22 N ATOM 0 H HIS A 37 -2.778 -1.241 6.689 1.00 0.60 H new ATOM 0 HA HIS A 37 -2.538 -3.779 5.402 1.00 0.57 H new ATOM 0 HB2 HIS A 37 -3.163 -0.981 4.388 1.00 0.57 H new ATOM 0 HB3 HIS A 37 -3.552 -2.484 3.576 1.00 0.57 H new ATOM 0 HD2 HIS A 37 -5.568 -3.903 4.398 1.00 1.10 H new ATOM 0 HE1 HIS A 37 -7.523 -0.859 6.633 1.00 0.89 H new ATOM 0 HE2 HIS A 37 -7.796 -3.172 5.556 1.00 1.22 H new ATOM 563 N LEU A 38 -0.647 -3.582 3.734 1.00 0.42 N ATOM 564 CA LEU A 38 0.620 -3.640 2.999 1.00 0.42 C ATOM 565 C LEU A 38 0.434 -3.502 1.494 1.00 0.43 C ATOM 566 O LEU A 38 -0.574 -3.944 0.953 1.00 0.47 O ATOM 567 CB LEU A 38 1.388 -4.918 3.354 1.00 0.38 C ATOM 568 CG LEU A 38 2.792 -5.030 2.742 1.00 0.36 C ATOM 569 CD1 LEU A 38 3.705 -5.853 3.656 1.00 0.81 C ATOM 570 CD2 LEU A 38 2.819 -5.722 1.377 1.00 0.80 C ATOM 0 H LEU A 38 -1.249 -4.388 3.566 1.00 0.42 H new ATOM 0 HA LEU A 38 1.213 -2.780 3.311 1.00 0.42 H new ATOM 0 HB2 LEU A 38 1.476 -4.980 4.439 1.00 0.38 H new ATOM 0 HB3 LEU A 38 0.800 -5.777 3.032 1.00 0.38 H new ATOM 0 HG LEU A 38 3.130 -4.000 2.626 1.00 0.36 H new ATOM 0 HD11 LEU A 38 4.697 -5.925 3.210 1.00 0.81 H new ATOM 0 HD12 LEU A 38 3.779 -5.368 4.629 1.00 0.81 H new ATOM 0 HD13 LEU A 38 3.290 -6.853 3.780 1.00 0.81 H new ATOM 0 HD21 LEU A 38 3.845 -5.763 1.010 1.00 0.80 H new ATOM 0 HD22 LEU A 38 2.428 -6.735 1.475 1.00 0.80 H new ATOM 0 HD23 LEU A 38 2.204 -5.162 0.673 1.00 0.80 H new ATOM 582 N PHE A 39 1.440 -2.929 0.817 1.00 0.43 N ATOM 583 CA PHE A 39 1.423 -2.730 -0.636 1.00 0.45 C ATOM 584 C PHE A 39 2.823 -2.854 -1.241 1.00 0.48 C ATOM 585 O PHE A 39 3.765 -3.207 -0.542 1.00 0.51 O ATOM 586 CB PHE A 39 0.814 -1.355 -0.937 1.00 0.44 C ATOM 587 CG PHE A 39 -0.686 -1.352 -0.784 1.00 0.38 C ATOM 588 CD1 PHE A 39 -1.459 -2.163 -1.626 1.00 1.56 C ATOM 589 CD2 PHE A 39 -1.306 -0.604 0.224 1.00 1.33 C ATOM 590 CE1 PHE A 39 -2.858 -2.173 -1.518 1.00 1.53 C ATOM 591 CE2 PHE A 39 -2.702 -0.638 0.360 1.00 1.37 C ATOM 592 CZ PHE A 39 -3.483 -1.375 -0.550 1.00 0.39 C ATOM 0 H PHE A 39 2.291 -2.590 1.266 1.00 0.43 H new ATOM 0 HA PHE A 39 0.815 -3.510 -1.094 1.00 0.45 H new ATOM 0 HB2 PHE A 39 1.248 -0.613 -0.267 1.00 0.44 H new ATOM 0 HB3 PHE A 39 1.075 -1.058 -1.953 1.00 0.44 H new ATOM 0 HD1 PHE A 39 -0.974 -2.785 -2.364 1.00 1.56 H new ATOM 0 HD2 PHE A 39 -0.711 -0.002 0.895 1.00 1.33 H new ATOM 0 HE1 PHE A 39 -3.449 -2.792 -2.177 1.00 1.53 H new ATOM 0 HE2 PHE A 39 -3.178 -0.098 1.165 1.00 1.37 H new ATOM 0 HZ PHE A 39 -4.561 -1.326 -0.502 1.00 0.39 H new ATOM 602 N HIS A 40 3.001 -2.575 -2.543 1.00 0.47 N ATOM 603 CA HIS A 40 4.350 -2.344 -3.042 1.00 0.44 C ATOM 604 C HIS A 40 4.887 -1.073 -2.405 1.00 0.50 C ATOM 605 O HIS A 40 4.129 -0.146 -2.150 1.00 0.54 O ATOM 606 CB HIS A 40 4.421 -2.119 -4.556 1.00 0.51 C ATOM 607 CG HIS A 40 3.998 -3.234 -5.470 1.00 0.55 C ATOM 608 ND1 HIS A 40 2.848 -3.205 -6.256 1.00 0.59 N ATOM 609 CD2 HIS A 40 4.777 -4.296 -5.838 1.00 0.79 C ATOM 610 CE1 HIS A 40 2.931 -4.273 -7.065 1.00 0.93 C ATOM 611 NE2 HIS A 40 4.080 -4.944 -6.838 1.00 1.02 N ATOM 0 H HIS A 40 2.257 -2.507 -3.237 1.00 0.47 H new ATOM 0 HA HIS A 40 4.921 -3.239 -2.796 1.00 0.44 H new ATOM 0 HB2 HIS A 40 3.808 -1.249 -4.790 1.00 0.51 H new ATOM 0 HB3 HIS A 40 5.450 -1.860 -4.804 1.00 0.51 H new ATOM 0 HD1 HIS A 40 2.098 -2.515 -6.223 1.00 0.59 H new ATOM 0 HD2 HIS A 40 5.739 -4.571 -5.431 1.00 0.79 H new ATOM 0 HE1 HIS A 40 2.185 -4.555 -7.793 1.00 0.93 H new ATOM 619 N GLN A 41 6.203 -0.984 -2.265 1.00 0.53 N ATOM 620 CA GLN A 41 6.892 0.220 -1.850 1.00 0.61 C ATOM 621 C GLN A 41 6.631 1.335 -2.850 1.00 0.66 C ATOM 622 O GLN A 41 6.110 2.385 -2.493 1.00 0.69 O ATOM 623 CB GLN A 41 8.385 -0.116 -1.734 1.00 0.65 C ATOM 624 CG GLN A 41 9.311 1.077 -1.477 1.00 0.89 C ATOM 625 CD GLN A 41 9.873 1.626 -2.786 1.00 2.02 C ATOM 626 OE1 GLN A 41 9.582 2.748 -3.177 1.00 3.08 O ATOM 627 NE2 GLN A 41 10.651 0.824 -3.502 1.00 2.56 N ATOM 0 H GLN A 41 6.831 -1.768 -2.442 1.00 0.53 H new ATOM 0 HA GLN A 41 6.530 0.573 -0.884 1.00 0.61 H new ATOM 0 HB2 GLN A 41 8.516 -0.836 -0.926 1.00 0.65 H new ATOM 0 HB3 GLN A 41 8.701 -0.608 -2.654 1.00 0.65 H new ATOM 0 HG2 GLN A 41 8.763 1.861 -0.955 1.00 0.89 H new ATOM 0 HG3 GLN A 41 10.130 0.772 -0.825 1.00 0.89 H new ATOM 0 HE21 GLN A 41 10.880 -0.108 -3.155 1.00 2.56 H new ATOM 0 HE22 GLN A 41 11.020 1.139 -4.399 1.00 2.56 H new ATOM 636 N VAL A 42 6.933 1.086 -4.122 1.00 0.71 N ATOM 637 CA VAL A 42 6.777 2.105 -5.160 1.00 0.78 C ATOM 638 C VAL A 42 5.339 2.610 -5.259 1.00 0.76 C ATOM 639 O VAL A 42 5.076 3.694 -5.786 1.00 0.91 O ATOM 640 CB VAL A 42 7.288 1.543 -6.497 1.00 0.86 C ATOM 641 CG1 VAL A 42 6.196 0.946 -7.395 1.00 0.87 C ATOM 642 CG2 VAL A 42 8.060 2.620 -7.263 1.00 1.06 C ATOM 0 H VAL A 42 7.286 0.191 -4.459 1.00 0.71 H new ATOM 0 HA VAL A 42 7.375 2.976 -4.892 1.00 0.78 H new ATOM 0 HB VAL A 42 7.945 0.714 -6.234 1.00 0.86 H new ATOM 0 HG11 VAL A 42 6.645 0.574 -8.316 1.00 0.87 H new ATOM 0 HG12 VAL A 42 5.705 0.125 -6.873 1.00 0.87 H new ATOM 0 HG13 VAL A 42 5.461 1.715 -7.635 1.00 0.87 H new ATOM 0 HG21 VAL A 42 8.417 2.210 -8.208 1.00 1.06 H new ATOM 0 HG22 VAL A 42 7.403 3.467 -7.460 1.00 1.06 H new ATOM 0 HG23 VAL A 42 8.911 2.951 -6.667 1.00 1.06 H new ATOM 652 N CYS A 43 4.401 1.801 -4.767 1.00 0.63 N ATOM 653 CA CYS A 43 3.011 2.213 -4.741 1.00 0.59 C ATOM 654 C CYS A 43 2.703 2.993 -3.475 1.00 0.55 C ATOM 655 O CYS A 43 1.927 3.941 -3.524 1.00 0.58 O ATOM 656 CB CYS A 43 2.143 0.980 -4.707 1.00 0.54 C ATOM 657 SG CYS A 43 2.201 0.197 -6.341 1.00 0.45 S ATOM 0 H CYS A 43 4.581 0.871 -4.388 1.00 0.63 H new ATOM 0 HA CYS A 43 2.822 2.829 -5.620 1.00 0.59 H new ATOM 0 HB2 CYS A 43 2.496 0.288 -3.942 1.00 0.54 H new ATOM 0 HB3 CYS A 43 1.118 1.245 -4.449 1.00 0.54 H new ATOM 662 N VAL A 44 3.253 2.582 -2.330 1.00 0.50 N ATOM 663 CA VAL A 44 3.041 3.260 -1.070 1.00 0.42 C ATOM 664 C VAL A 44 3.462 4.713 -1.228 1.00 0.43 C ATOM 665 O VAL A 44 2.884 5.593 -0.598 1.00 0.38 O ATOM 666 CB VAL A 44 3.816 2.522 0.041 1.00 0.43 C ATOM 667 CG1 VAL A 44 5.100 3.215 0.501 1.00 0.48 C ATOM 668 CG2 VAL A 44 2.908 2.349 1.243 1.00 0.40 C ATOM 0 H VAL A 44 3.859 1.765 -2.261 1.00 0.50 H new ATOM 0 HA VAL A 44 1.990 3.251 -0.781 1.00 0.42 H new ATOM 0 HB VAL A 44 4.121 1.570 -0.394 1.00 0.43 H new ATOM 0 HG11 VAL A 44 5.574 2.621 1.283 1.00 0.48 H new ATOM 0 HG12 VAL A 44 5.782 3.314 -0.343 1.00 0.48 H new ATOM 0 HG13 VAL A 44 4.860 4.204 0.891 1.00 0.48 H new ATOM 0 HG21 VAL A 44 3.447 1.828 2.034 1.00 0.40 H new ATOM 0 HG22 VAL A 44 2.591 3.328 1.603 1.00 0.40 H new ATOM 0 HG23 VAL A 44 2.032 1.767 0.957 1.00 0.40 H new ATOM 678 N ASP A 45 4.470 4.933 -2.073 1.00 0.50 N ATOM 679 CA ASP A 45 5.037 6.249 -2.322 1.00 0.48 C ATOM 680 C ASP A 45 4.022 7.108 -3.066 1.00 0.49 C ATOM 681 O ASP A 45 3.444 8.018 -2.483 1.00 0.45 O ATOM 682 CB ASP A 45 6.346 6.118 -3.103 1.00 0.62 C ATOM 683 CG ASP A 45 6.859 7.496 -3.515 1.00 0.67 C ATOM 684 OD1 ASP A 45 7.542 8.123 -2.676 1.00 1.56 O ATOM 685 OD2 ASP A 45 6.524 7.905 -4.648 1.00 2.03 O ATOM 0 H ASP A 45 4.918 4.189 -2.608 1.00 0.50 H new ATOM 0 HA ASP A 45 5.266 6.737 -1.375 1.00 0.48 H new ATOM 0 HB2 ASP A 45 7.093 5.613 -2.491 1.00 0.62 H new ATOM 0 HB3 ASP A 45 6.189 5.502 -3.988 1.00 0.62 H new ATOM 690 N GLN A 46 3.749 6.796 -4.333 1.00 0.61 N ATOM 691 CA GLN A 46 2.839 7.580 -5.159 1.00 0.69 C ATOM 692 C GLN A 46 1.458 7.698 -4.508 1.00 0.66 C ATOM 693 O GLN A 46 0.733 8.675 -4.712 1.00 0.75 O ATOM 694 CB GLN A 46 2.730 6.935 -6.542 1.00 0.85 C ATOM 695 CG GLN A 46 4.078 6.962 -7.272 1.00 1.19 C ATOM 696 CD GLN A 46 3.984 6.197 -8.583 1.00 1.50 C ATOM 697 OE1 GLN A 46 3.717 6.765 -9.635 1.00 1.51 O ATOM 698 NE2 GLN A 46 4.174 4.885 -8.534 1.00 3.02 N ATOM 0 H GLN A 46 4.154 5.992 -4.813 1.00 0.61 H new ATOM 0 HA GLN A 46 3.238 8.589 -5.259 1.00 0.69 H new ATOM 0 HB2 GLN A 46 2.389 5.905 -6.440 1.00 0.85 H new ATOM 0 HB3 GLN A 46 1.982 7.462 -7.134 1.00 0.85 H new ATOM 0 HG2 GLN A 46 4.374 7.993 -7.465 1.00 1.19 H new ATOM 0 HG3 GLN A 46 4.850 6.522 -6.641 1.00 1.19 H new ATOM 0 HE21 GLN A 46 4.395 4.435 -7.646 1.00 3.02 H new ATOM 0 HE22 GLN A 46 4.099 4.327 -9.384 1.00 3.02 H new ATOM 707 N TRP A 47 1.078 6.705 -3.709 1.00 0.59 N ATOM 708 CA TRP A 47 -0.140 6.776 -2.939 1.00 0.59 C ATOM 709 C TRP A 47 -0.063 7.893 -1.913 1.00 0.54 C ATOM 710 O TRP A 47 -0.888 8.798 -1.938 1.00 0.60 O ATOM 711 CB TRP A 47 -0.433 5.440 -2.272 1.00 0.57 C ATOM 712 CG TRP A 47 -1.788 5.410 -1.666 1.00 0.59 C ATOM 713 CD1 TRP A 47 -2.073 5.158 -0.371 1.00 0.59 C ATOM 714 CD2 TRP A 47 -3.056 5.707 -2.318 1.00 0.67 C ATOM 715 NE1 TRP A 47 -3.437 5.218 -0.192 1.00 0.65 N ATOM 716 CE2 TRP A 47 -4.089 5.480 -1.374 1.00 0.69 C ATOM 717 CE3 TRP A 47 -3.452 6.122 -3.608 1.00 0.74 C ATOM 718 CZ2 TRP A 47 -5.440 5.551 -1.717 1.00 0.74 C ATOM 719 CZ3 TRP A 47 -4.805 6.305 -3.934 1.00 0.81 C ATOM 720 CH2 TRP A 47 -5.809 5.980 -3.004 1.00 0.81 C ATOM 0 H TRP A 47 1.606 5.841 -3.584 1.00 0.59 H new ATOM 0 HA TRP A 47 -0.962 7.000 -3.618 1.00 0.59 H new ATOM 0 HB2 TRP A 47 -0.346 4.640 -3.007 1.00 0.57 H new ATOM 0 HB3 TRP A 47 0.314 5.247 -1.502 1.00 0.57 H new ATOM 0 HD1 TRP A 47 -1.348 4.944 0.400 1.00 0.59 H new ATOM 0 HE1 TRP A 47 -3.905 5.085 0.705 1.00 0.65 H new ATOM 0 HE3 TRP A 47 -2.698 6.302 -4.360 1.00 0.74 H new ATOM 0 HZ2 TRP A 47 -6.198 5.278 -0.998 1.00 0.74 H new ATOM 0 HZ3 TRP A 47 -5.076 6.697 -4.903 1.00 0.81 H new ATOM 0 HH2 TRP A 47 -6.851 6.059 -3.275 1.00 0.81 H new ATOM 731 N LEU A 48 0.940 7.856 -1.039 1.00 0.45 N ATOM 732 CA LEU A 48 1.214 8.907 -0.079 1.00 0.43 C ATOM 733 C LEU A 48 1.263 10.280 -0.747 1.00 0.46 C ATOM 734 O LEU A 48 0.810 11.251 -0.153 1.00 0.54 O ATOM 735 CB LEU A 48 2.522 8.597 0.663 1.00 0.38 C ATOM 736 CG LEU A 48 2.281 8.002 2.056 1.00 0.41 C ATOM 737 CD1 LEU A 48 3.626 7.614 2.669 1.00 0.41 C ATOM 738 CD2 LEU A 48 1.587 8.989 3.005 1.00 0.52 C ATOM 0 H LEU A 48 1.595 7.076 -0.982 1.00 0.45 H new ATOM 0 HA LEU A 48 0.399 8.940 0.644 1.00 0.43 H new ATOM 0 HB2 LEU A 48 3.115 7.900 0.071 1.00 0.38 H new ATOM 0 HB3 LEU A 48 3.107 9.512 0.759 1.00 0.38 H new ATOM 0 HG LEU A 48 1.630 7.137 1.932 1.00 0.41 H new ATOM 0 HD11 LEU A 48 3.465 7.190 3.660 1.00 0.41 H new ATOM 0 HD12 LEU A 48 4.116 6.876 2.034 1.00 0.41 H new ATOM 0 HD13 LEU A 48 4.257 8.499 2.751 1.00 0.41 H new ATOM 0 HD21 LEU A 48 1.440 8.517 3.977 1.00 0.52 H new ATOM 0 HD22 LEU A 48 2.207 9.878 3.123 1.00 0.52 H new ATOM 0 HD23 LEU A 48 0.620 9.274 2.590 1.00 0.52 H new ATOM 750 N ILE A 49 1.801 10.390 -1.963 1.00 0.46 N ATOM 751 CA ILE A 49 1.803 11.630 -2.718 1.00 0.49 C ATOM 752 C ILE A 49 0.366 12.080 -3.005 1.00 0.52 C ATOM 753 O ILE A 49 0.067 13.266 -2.859 1.00 0.69 O ATOM 754 CB ILE A 49 2.643 11.452 -3.993 1.00 0.52 C ATOM 755 CG1 ILE A 49 4.102 11.099 -3.680 1.00 0.60 C ATOM 756 CG2 ILE A 49 2.555 12.676 -4.906 1.00 0.57 C ATOM 757 CD1 ILE A 49 4.886 12.266 -3.108 1.00 0.69 C ATOM 0 H ILE A 49 2.249 9.613 -2.449 1.00 0.46 H new ATOM 0 HA ILE A 49 2.265 12.426 -2.134 1.00 0.49 H new ATOM 0 HB ILE A 49 2.215 10.607 -4.531 1.00 0.52 H new ATOM 0 HG12 ILE A 49 4.126 10.271 -2.972 1.00 0.60 H new ATOM 0 HG13 ILE A 49 4.590 10.753 -4.591 1.00 0.60 H new ATOM 0 HG21 ILE A 49 3.162 12.511 -5.796 1.00 0.57 H new ATOM 0 HG22 ILE A 49 1.518 12.837 -5.199 1.00 0.57 H new ATOM 0 HG23 ILE A 49 2.922 13.554 -4.374 1.00 0.57 H new ATOM 0 HD11 ILE A 49 5.911 11.953 -2.908 1.00 0.69 H new ATOM 0 HD12 ILE A 49 4.891 13.087 -3.825 1.00 0.69 H new ATOM 0 HD13 ILE A 49 4.420 12.597 -2.180 1.00 0.69 H new ATOM 769 N THR A 50 -0.524 11.169 -3.416 1.00 0.49 N ATOM 770 CA THR A 50 -1.894 11.514 -3.756 1.00 0.62 C ATOM 771 C THR A 50 -2.782 11.490 -2.507 1.00 0.60 C ATOM 772 O THR A 50 -3.103 12.538 -1.950 1.00 0.75 O ATOM 773 CB THR A 50 -2.405 10.584 -4.869 1.00 0.80 C ATOM 774 OG1 THR A 50 -2.179 9.222 -4.563 1.00 1.88 O ATOM 775 CG2 THR A 50 -1.707 10.891 -6.196 1.00 1.64 C ATOM 0 H THR A 50 -0.308 10.178 -3.519 1.00 0.49 H new ATOM 0 HA THR A 50 -1.931 12.533 -4.142 1.00 0.62 H new ATOM 0 HB THR A 50 -3.477 10.762 -4.952 1.00 0.80 H new ATOM 0 HG1 THR A 50 -1.244 8.996 -4.749 1.00 1.88 H new ATOM 0 HG21 THR A 50 -2.084 10.221 -6.969 1.00 1.64 H new ATOM 0 HG22 THR A 50 -1.907 11.924 -6.482 1.00 1.64 H new ATOM 0 HG23 THR A 50 -0.632 10.747 -6.084 1.00 1.64 H new ATOM 783 N ASN A 51 -3.217 10.310 -2.064 1.00 0.57 N ATOM 784 CA ASN A 51 -4.099 10.173 -0.919 1.00 0.61 C ATOM 785 C ASN A 51 -3.287 9.896 0.332 1.00 0.55 C ATOM 786 O ASN A 51 -2.799 8.789 0.537 1.00 1.11 O ATOM 787 CB ASN A 51 -5.093 9.033 -1.143 1.00 1.01 C ATOM 788 CG ASN A 51 -6.348 9.552 -1.817 1.00 2.11 C ATOM 789 OD1 ASN A 51 -7.186 10.182 -1.169 1.00 3.13 O ATOM 790 ND2 ASN A 51 -6.472 9.320 -3.117 1.00 2.90 N ATOM 0 H ASN A 51 -2.963 9.422 -2.496 1.00 0.57 H new ATOM 0 HA ASN A 51 -4.650 11.105 -0.795 1.00 0.61 H new ATOM 0 HB2 ASN A 51 -4.635 8.259 -1.759 1.00 1.01 H new ATOM 0 HB3 ASN A 51 -5.349 8.572 -0.189 1.00 1.01 H new ATOM 0 HD21 ASN A 51 -7.287 9.668 -3.622 1.00 2.90 H new ATOM 0 HD22 ASN A 51 -5.752 8.793 -3.612 1.00 2.90 H new ATOM 797 N LYS A 52 -3.249 10.861 1.249 1.00 0.55 N ATOM 798 CA LYS A 52 -2.622 10.673 2.550 1.00 0.62 C ATOM 799 C LYS A 52 -3.591 9.969 3.511 1.00 0.53 C ATOM 800 O LYS A 52 -3.605 10.261 4.703 1.00 0.56 O ATOM 801 CB LYS A 52 -2.142 12.033 3.094 1.00 1.00 C ATOM 802 CG LYS A 52 -0.952 12.617 2.311 1.00 1.84 C ATOM 803 CD LYS A 52 -1.305 13.291 0.976 1.00 2.74 C ATOM 804 CE LYS A 52 -0.030 13.740 0.256 1.00 3.94 C ATOM 805 NZ LYS A 52 0.038 15.190 0.007 1.00 4.65 N ATOM 0 H LYS A 52 -3.650 11.788 1.110 1.00 0.55 H new ATOM 0 HA LYS A 52 -1.748 10.029 2.450 1.00 0.62 H new ATOM 0 HB2 LYS A 52 -2.970 12.741 3.064 1.00 1.00 H new ATOM 0 HB3 LYS A 52 -1.858 11.918 4.140 1.00 1.00 H new ATOM 0 HG2 LYS A 52 -0.446 13.346 2.944 1.00 1.84 H new ATOM 0 HG3 LYS A 52 -0.239 11.816 2.116 1.00 1.84 H new ATOM 0 HD2 LYS A 52 -1.862 12.597 0.346 1.00 2.74 H new ATOM 0 HD3 LYS A 52 -1.952 14.150 1.154 1.00 2.74 H new ATOM 0 HE2 LYS A 52 0.834 13.443 0.850 1.00 3.94 H new ATOM 0 HE3 LYS A 52 0.042 13.214 -0.696 1.00 3.94 H new ATOM 0 HZ1 LYS A 52 0.927 15.417 -0.482 1.00 4.65 H new ATOM 0 HZ2 LYS A 52 -0.767 15.479 -0.585 1.00 4.65 H new ATOM 0 HZ3 LYS A 52 0.002 15.700 0.913 1.00 4.65 H new ATOM 819 N LYS A 53 -4.395 9.018 3.024 1.00 0.51 N ATOM 820 CA LYS A 53 -5.256 8.196 3.853 1.00 0.49 C ATOM 821 C LYS A 53 -5.040 6.752 3.476 1.00 0.54 C ATOM 822 O LYS A 53 -4.536 6.437 2.395 1.00 0.62 O ATOM 823 CB LYS A 53 -6.743 8.555 3.732 1.00 0.53 C ATOM 824 CG LYS A 53 -7.040 9.970 4.241 1.00 0.68 C ATOM 825 CD LYS A 53 -7.088 11.032 3.144 1.00 1.45 C ATOM 826 CE LYS A 53 -8.366 10.848 2.326 1.00 1.77 C ATOM 827 NZ LYS A 53 -8.508 11.891 1.290 1.00 2.97 N ATOM 0 H LYS A 53 -4.460 8.802 2.029 1.00 0.51 H new ATOM 0 HA LYS A 53 -4.988 8.377 4.894 1.00 0.49 H new ATOM 0 HB2 LYS A 53 -7.051 8.474 2.690 1.00 0.53 H new ATOM 0 HB3 LYS A 53 -7.336 7.836 4.297 1.00 0.53 H new ATOM 0 HG2 LYS A 53 -7.995 9.962 4.766 1.00 0.68 H new ATOM 0 HG3 LYS A 53 -6.278 10.250 4.969 1.00 0.68 H new ATOM 0 HD2 LYS A 53 -7.063 12.029 3.584 1.00 1.45 H new ATOM 0 HD3 LYS A 53 -6.213 10.947 2.499 1.00 1.45 H new ATOM 0 HE2 LYS A 53 -8.357 9.865 1.854 1.00 1.77 H new ATOM 0 HE3 LYS A 53 -9.230 10.875 2.990 1.00 1.77 H new ATOM 0 HZ1 LYS A 53 -9.513 12.130 1.173 1.00 2.97 H new ATOM 0 HZ2 LYS A 53 -7.982 12.740 1.578 1.00 2.97 H new ATOM 0 HZ3 LYS A 53 -8.129 11.538 0.388 1.00 2.97 H new ATOM 841 N CYS A 54 -5.451 5.877 4.382 1.00 0.54 N ATOM 842 CA CYS A 54 -5.355 4.464 4.124 1.00 0.56 C ATOM 843 C CYS A 54 -6.333 4.196 2.978 1.00 0.58 C ATOM 844 O CYS A 54 -7.467 4.668 3.046 1.00 0.63 O ATOM 845 CB CYS A 54 -5.776 3.718 5.393 1.00 0.64 C ATOM 846 SG CYS A 54 -5.087 2.026 5.337 1.00 0.79 S ATOM 0 H CYS A 54 -5.848 6.124 5.288 1.00 0.54 H new ATOM 0 HA CYS A 54 -4.350 4.137 3.858 1.00 0.56 H new ATOM 0 HB2 CYS A 54 -5.415 4.243 6.277 1.00 0.64 H new ATOM 0 HB3 CYS A 54 -6.863 3.681 5.466 1.00 0.64 H new ATOM 0 HG CYS A 54 -3.979 1.986 6.016 1.00 0.79 H new ATOM 851 N PRO A 55 -5.954 3.455 1.934 1.00 0.57 N ATOM 852 CA PRO A 55 -6.858 3.137 0.847 1.00 0.61 C ATOM 853 C PRO A 55 -7.985 2.244 1.357 1.00 0.71 C ATOM 854 O PRO A 55 -9.113 2.352 0.885 1.00 0.96 O ATOM 855 CB PRO A 55 -5.986 2.434 -0.194 1.00 0.60 C ATOM 856 CG PRO A 55 -4.902 1.775 0.640 1.00 0.76 C ATOM 857 CD PRO A 55 -4.702 2.745 1.794 1.00 0.57 C ATOM 0 HA PRO A 55 -7.342 4.014 0.418 1.00 0.61 H new ATOM 0 HB2 PRO A 55 -6.555 1.700 -0.765 1.00 0.60 H new ATOM 0 HB3 PRO A 55 -5.567 3.141 -0.911 1.00 0.60 H new ATOM 0 HG2 PRO A 55 -5.210 0.790 0.992 1.00 0.76 H new ATOM 0 HG3 PRO A 55 -3.984 1.637 0.068 1.00 0.76 H new ATOM 0 HD2 PRO A 55 -4.449 2.214 2.712 1.00 0.57 H new ATOM 0 HD3 PRO A 55 -3.883 3.434 1.588 1.00 0.57 H new ATOM 865 N ILE A 56 -7.684 1.358 2.314 1.00 0.61 N ATOM 866 CA ILE A 56 -8.633 0.374 2.795 1.00 0.63 C ATOM 867 C ILE A 56 -9.215 0.833 4.131 1.00 0.73 C ATOM 868 O ILE A 56 -10.434 0.843 4.270 1.00 1.03 O ATOM 869 CB ILE A 56 -7.988 -1.005 2.865 1.00 0.55 C ATOM 870 CG1 ILE A 56 -7.555 -1.452 1.460 1.00 0.89 C ATOM 871 CG2 ILE A 56 -9.003 -2.019 3.412 1.00 0.65 C ATOM 872 CD1 ILE A 56 -6.397 -2.430 1.589 1.00 1.13 C ATOM 0 H ILE A 56 -6.773 1.312 2.770 1.00 0.61 H new ATOM 0 HA ILE A 56 -9.463 0.285 2.094 1.00 0.63 H new ATOM 0 HB ILE A 56 -7.118 -0.955 3.520 1.00 0.55 H new ATOM 0 HG12 ILE A 56 -8.390 -1.923 0.940 1.00 0.89 H new ATOM 0 HG13 ILE A 56 -7.255 -0.589 0.866 1.00 0.89 H new ATOM 0 HG21 ILE A 56 -8.541 -3.005 3.462 1.00 0.65 H new ATOM 0 HG22 ILE A 56 -9.319 -1.715 4.410 1.00 0.65 H new ATOM 0 HG23 ILE A 56 -9.870 -2.057 2.753 1.00 0.65 H new ATOM 0 HD11 ILE A 56 -6.082 -2.754 0.597 1.00 1.13 H new ATOM 0 HD12 ILE A 56 -5.563 -1.942 2.093 1.00 1.13 H new ATOM 0 HD13 ILE A 56 -6.715 -3.296 2.169 1.00 1.13 H new ATOM 884 N CYS A 57 -8.387 1.222 5.119 1.00 0.66 N ATOM 885 CA CYS A 57 -8.966 1.702 6.373 1.00 0.82 C ATOM 886 C CYS A 57 -9.760 3.009 6.100 1.00 0.64 C ATOM 887 O CYS A 57 -10.666 3.338 6.857 1.00 0.69 O ATOM 888 CB CYS A 57 -7.939 2.013 7.489 1.00 1.06 C ATOM 889 SG CYS A 57 -6.637 0.900 8.070 1.00 1.52 S ATOM 0 H CYS A 57 -7.368 1.214 5.075 1.00 0.66 H new ATOM 0 HA CYS A 57 -9.593 0.885 6.730 1.00 0.82 H new ATOM 0 HB2 CYS A 57 -7.430 2.925 7.176 1.00 1.06 H new ATOM 0 HB3 CYS A 57 -8.528 2.264 8.371 1.00 1.06 H new ATOM 0 HG CYS A 57 -5.851 0.597 7.080 1.00 1.52 H new ATOM 894 N ARG A 58 -9.406 3.777 5.052 1.00 0.59 N ATOM 895 CA ARG A 58 -10.048 5.030 4.640 1.00 0.64 C ATOM 896 C ARG A 58 -9.886 6.149 5.673 1.00 0.68 C ATOM 897 O ARG A 58 -10.757 7.008 5.769 1.00 0.91 O ATOM 898 CB ARG A 58 -11.518 4.741 4.262 1.00 0.72 C ATOM 899 CG ARG A 58 -12.038 5.525 3.047 1.00 0.92 C ATOM 900 CD ARG A 58 -12.064 7.042 3.260 1.00 1.84 C ATOM 901 NE ARG A 58 -12.820 7.741 2.206 1.00 2.33 N ATOM 902 CZ ARG A 58 -12.416 7.963 0.949 1.00 2.31 C ATOM 903 NH1 ARG A 58 -11.221 7.535 0.539 1.00 2.87 N ATOM 904 NH2 ARG A 58 -13.211 8.618 0.101 1.00 2.76 N ATOM 0 H ARG A 58 -8.627 3.525 4.444 1.00 0.59 H new ATOM 0 HA ARG A 58 -9.541 5.416 3.756 1.00 0.64 H new ATOM 0 HB2 ARG A 58 -11.624 3.675 4.061 1.00 0.72 H new ATOM 0 HB3 ARG A 58 -12.150 4.968 5.120 1.00 0.72 H new ATOM 0 HG2 ARG A 58 -11.412 5.299 2.184 1.00 0.92 H new ATOM 0 HG3 ARG A 58 -13.045 5.183 2.808 1.00 0.92 H new ATOM 0 HD2 ARG A 58 -12.509 7.263 4.230 1.00 1.84 H new ATOM 0 HD3 ARG A 58 -11.042 7.421 3.284 1.00 1.84 H new ATOM 0 HE ARG A 58 -13.744 8.091 2.459 1.00 2.33 H new ATOM 0 HH11 ARG A 58 -10.609 7.035 1.184 1.00 2.87 H new ATOM 0 HH12 ARG A 58 -10.919 7.707 -0.420 1.00 2.87 H new ATOM 0 HH21 ARG A 58 -14.125 8.949 0.411 1.00 2.76 H new ATOM 0 HH22 ARG A 58 -12.905 8.788 -0.857 1.00 2.76 H new ATOM 918 N VAL A 59 -8.755 6.222 6.381 1.00 0.56 N ATOM 919 CA VAL A 59 -8.502 7.307 7.323 1.00 0.56 C ATOM 920 C VAL A 59 -7.074 7.789 7.217 1.00 0.54 C ATOM 921 O VAL A 59 -6.189 7.033 6.835 1.00 0.54 O ATOM 922 CB VAL A 59 -8.757 6.870 8.764 1.00 0.63 C ATOM 923 CG1 VAL A 59 -10.028 6.043 8.854 1.00 0.69 C ATOM 924 CG2 VAL A 59 -7.600 6.088 9.392 1.00 0.65 C ATOM 0 H VAL A 59 -8.000 5.539 6.317 1.00 0.56 H new ATOM 0 HA VAL A 59 -9.188 8.114 7.065 1.00 0.56 H new ATOM 0 HB VAL A 59 -8.860 7.794 9.333 1.00 0.63 H new ATOM 0 HG11 VAL A 59 -10.193 5.741 9.888 1.00 0.69 H new ATOM 0 HG12 VAL A 59 -10.874 6.638 8.510 1.00 0.69 H new ATOM 0 HG13 VAL A 59 -9.930 5.156 8.228 1.00 0.69 H new ATOM 0 HG21 VAL A 59 -7.859 5.814 10.415 1.00 0.65 H new ATOM 0 HG22 VAL A 59 -7.413 5.185 8.811 1.00 0.65 H new ATOM 0 HG23 VAL A 59 -6.703 6.707 9.398 1.00 0.65 H new ATOM 934 N ASP A 60 -6.820 9.026 7.602 1.00 0.54 N ATOM 935 CA ASP A 60 -5.495 9.580 7.539 1.00 0.50 C ATOM 936 C ASP A 60 -4.651 8.878 8.581 1.00 0.54 C ATOM 937 O ASP A 60 -4.972 8.907 9.767 1.00 0.69 O ATOM 938 CB ASP A 60 -5.507 11.092 7.797 1.00 0.51 C ATOM 939 CG ASP A 60 -6.615 11.841 7.045 1.00 0.56 C ATOM 940 OD1 ASP A 60 -7.794 11.609 7.401 1.00 1.61 O ATOM 941 OD2 ASP A 60 -6.289 12.595 6.102 1.00 1.64 O ATOM 0 H ASP A 60 -7.527 9.666 7.964 1.00 0.54 H new ATOM 0 HA ASP A 60 -5.083 9.429 6.541 1.00 0.50 H new ATOM 0 HB2 ASP A 60 -5.624 11.268 8.866 1.00 0.51 H new ATOM 0 HB3 ASP A 60 -4.541 11.508 7.510 1.00 0.51 H new ATOM 946 N ILE A 61 -3.575 8.241 8.130 1.00 0.48 N ATOM 947 CA ILE A 61 -2.678 7.474 8.959 1.00 0.56 C ATOM 948 C ILE A 61 -2.235 8.285 10.179 1.00 0.66 C ATOM 949 O ILE A 61 -2.117 7.738 11.270 1.00 0.82 O ATOM 950 CB ILE A 61 -1.499 6.986 8.113 1.00 0.55 C ATOM 951 CG1 ILE A 61 -1.980 6.278 6.832 1.00 0.58 C ATOM 952 CG2 ILE A 61 -0.688 5.989 8.930 1.00 0.66 C ATOM 953 CD1 ILE A 61 -1.822 7.161 5.598 1.00 0.55 C ATOM 0 H ILE A 61 -3.303 8.250 7.147 1.00 0.48 H new ATOM 0 HA ILE A 61 -3.195 6.597 9.349 1.00 0.56 H new ATOM 0 HB ILE A 61 -0.900 7.852 7.832 1.00 0.55 H new ATOM 0 HG12 ILE A 61 -1.415 5.356 6.693 1.00 0.58 H new ATOM 0 HG13 ILE A 61 -3.027 5.996 6.945 1.00 0.58 H new ATOM 0 HG21 ILE A 61 0.155 5.634 8.338 1.00 0.66 H new ATOM 0 HG22 ILE A 61 -0.318 6.474 9.833 1.00 0.66 H new ATOM 0 HG23 ILE A 61 -1.320 5.144 9.205 1.00 0.66 H new ATOM 0 HD11 ILE A 61 -2.173 6.622 4.718 1.00 0.55 H new ATOM 0 HD12 ILE A 61 -2.408 8.071 5.724 1.00 0.55 H new ATOM 0 HD13 ILE A 61 -0.771 7.421 5.469 1.00 0.55 H new