USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 280 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 15 CYS SG : rot 158:sc= -1.59! USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= -0.855 USER MOD Set 1.3: A 34 CYS SG : rot -126:sc= 2.24 USER MOD Set 1.4: A 38 CYS SG : rot 139:sc= -1.61! USER MOD Set 2.1: A 26 CYS SG : rot 53:sc= -0.564 USER MOD Set 2.2: A 29 CYS SG : rot -39:sc= -8.25! USER MOD Set 2.3: A 42 HIS : no HD1:sc= -5.36 K(o=-14,f=-12!) USER MOD Set 2.4: A 46 CYS SG : rot 75:sc= -0.0312 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 180:sc= -0.0595 USER MOD Single : A 33 TYR OH : rot -70:sc= 0.0275 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -0.0433 K(o=-0.043,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 143 N VAL A 13 3.538 6.495 7.565 1.00 0.00 N ATOM 144 CA VAL A 13 3.436 5.069 7.280 1.00 0.00 C ATOM 145 C VAL A 13 4.457 4.643 6.231 1.00 0.00 C ATOM 146 O VAL A 13 4.826 5.425 5.355 1.00 0.00 O ATOM 147 CB VAL A 13 2.025 4.695 6.788 1.00 0.00 C ATOM 148 CG1 VAL A 13 1.804 5.196 5.369 1.00 0.00 C ATOM 149 CG2 VAL A 13 1.814 3.191 6.870 1.00 0.00 C ATOM 0 HA VAL A 13 3.639 4.545 8.214 1.00 0.00 H new ATOM 0 HB VAL A 13 1.293 5.177 7.436 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.802 4.922 5.038 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.911 6.281 5.345 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.541 4.744 4.705 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.812 2.944 6.519 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.552 2.686 6.247 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.927 2.864 7.904 1.00 0.00 H new ATOM 159 N VAL A 14 4.911 3.397 6.326 1.00 0.00 N ATOM 160 CA VAL A 14 5.889 2.866 5.385 1.00 0.00 C ATOM 161 C VAL A 14 5.354 1.625 4.678 1.00 0.00 C ATOM 162 O VAL A 14 4.372 1.024 5.114 1.00 0.00 O ATOM 163 CB VAL A 14 7.212 2.512 6.090 1.00 0.00 C ATOM 164 CG1 VAL A 14 7.865 3.762 6.660 1.00 0.00 C ATOM 165 CG2 VAL A 14 6.973 1.480 7.182 1.00 0.00 C ATOM 0 H VAL A 14 4.617 2.737 7.046 1.00 0.00 H new ATOM 0 HA VAL A 14 6.077 3.648 4.649 1.00 0.00 H new ATOM 0 HB VAL A 14 7.891 2.080 5.355 1.00 0.00 H new ATOM 0 HG11 VAL A 14 8.798 3.492 7.154 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.072 4.465 5.853 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.193 4.226 7.382 1.00 0.00 H new ATOM 0 HG21 VAL A 14 7.918 1.241 7.670 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.277 1.883 7.917 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.553 0.575 6.742 1.00 0.00 H new ATOM 175 N CYS A 15 6.008 1.246 3.585 1.00 0.00 N ATOM 176 CA CYS A 15 5.599 0.076 2.817 1.00 0.00 C ATOM 177 C CYS A 15 5.434 -1.140 3.723 1.00 0.00 C ATOM 178 O CYS A 15 6.361 -1.526 4.436 1.00 0.00 O ATOM 179 CB CYS A 15 6.626 -0.225 1.723 1.00 0.00 C ATOM 180 SG CYS A 15 6.046 -1.408 0.464 1.00 0.00 S ATOM 0 H CYS A 15 6.823 1.732 3.211 1.00 0.00 H new ATOM 0 HA CYS A 15 4.637 0.294 2.354 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.900 0.708 1.231 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.530 -0.619 2.187 1.00 0.00 H new ATOM 0 HG CYS A 15 6.732 -1.249 -0.629 1.00 0.00 H new ATOM 185 N VAL A 16 4.248 -1.739 3.690 1.00 0.00 N ATOM 186 CA VAL A 16 3.962 -2.912 4.508 1.00 0.00 C ATOM 187 C VAL A 16 4.664 -4.149 3.959 1.00 0.00 C ATOM 188 O VAL A 16 4.404 -5.269 4.399 1.00 0.00 O ATOM 189 CB VAL A 16 2.448 -3.187 4.584 1.00 0.00 C ATOM 190 CG1 VAL A 16 1.738 -2.061 5.320 1.00 0.00 C ATOM 191 CG2 VAL A 16 1.869 -3.372 3.189 1.00 0.00 C ATOM 0 H VAL A 16 3.470 -1.432 3.106 1.00 0.00 H new ATOM 0 HA VAL A 16 4.337 -2.699 5.509 1.00 0.00 H new ATOM 0 HB VAL A 16 2.291 -4.110 5.142 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.670 -2.272 5.364 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.134 -1.981 6.332 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.901 -1.122 4.792 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.799 -3.565 3.262 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.035 -2.468 2.603 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.358 -4.215 2.701 1.00 0.00 H new ATOM 201 N ILE A 17 5.556 -3.938 2.997 1.00 0.00 N ATOM 202 CA ILE A 17 6.297 -5.036 2.389 1.00 0.00 C ATOM 203 C ILE A 17 7.792 -4.909 2.663 1.00 0.00 C ATOM 204 O ILE A 17 8.402 -5.792 3.266 1.00 0.00 O ATOM 205 CB ILE A 17 6.069 -5.096 0.867 1.00 0.00 C ATOM 206 CG1 ILE A 17 4.572 -5.120 0.555 1.00 0.00 C ATOM 207 CG2 ILE A 17 6.759 -6.316 0.275 1.00 0.00 C ATOM 208 CD1 ILE A 17 3.833 -6.257 1.224 1.00 0.00 C ATOM 0 H ILE A 17 5.783 -3.017 2.622 1.00 0.00 H new ATOM 0 HA ILE A 17 5.924 -5.955 2.840 1.00 0.00 H new ATOM 0 HB ILE A 17 6.501 -4.204 0.414 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.129 -4.175 0.869 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.435 -5.194 -0.524 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.588 -6.344 -0.801 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.830 -6.259 0.471 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.354 -7.220 0.730 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.777 -6.211 0.958 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.250 -7.208 0.891 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.939 -6.173 2.306 1.00 0.00 H new ATOM 220 N CYS A 18 8.377 -3.802 2.218 1.00 0.00 N ATOM 221 CA CYS A 18 9.800 -3.556 2.416 1.00 0.00 C ATOM 222 C CYS A 18 10.023 -2.443 3.436 1.00 0.00 C ATOM 223 O CYS A 18 11.145 -2.222 3.895 1.00 0.00 O ATOM 224 CB CYS A 18 10.464 -3.186 1.088 1.00 0.00 C ATOM 225 SG CYS A 18 9.925 -1.584 0.408 1.00 0.00 S ATOM 0 H CYS A 18 7.887 -3.061 1.717 1.00 0.00 H new ATOM 0 HA CYS A 18 10.252 -4.471 2.798 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.545 -3.164 1.228 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.253 -3.968 0.358 1.00 0.00 H new ATOM 0 HG CYS A 18 8.626 -1.529 0.404 1.00 0.00 H new ATOM 230 N LEU A 19 8.948 -1.746 3.787 1.00 0.00 N ATOM 231 CA LEU A 19 9.026 -0.656 4.754 1.00 0.00 C ATOM 232 C LEU A 19 9.918 0.468 4.237 1.00 0.00 C ATOM 233 O LEU A 19 10.870 0.872 4.903 1.00 0.00 O ATOM 234 CB LEU A 19 9.559 -1.172 6.092 1.00 0.00 C ATOM 235 CG LEU A 19 8.657 -2.154 6.840 1.00 0.00 C ATOM 236 CD1 LEU A 19 8.782 -3.550 6.249 1.00 0.00 C ATOM 237 CD2 LEU A 19 8.998 -2.168 8.323 1.00 0.00 C ATOM 0 H LEU A 19 8.013 -1.916 3.417 1.00 0.00 H new ATOM 0 HA LEU A 19 8.021 -0.259 4.899 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.520 -1.655 5.916 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.746 -0.316 6.740 1.00 0.00 H new ATOM 0 HG LEU A 19 7.624 -1.826 6.728 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.133 -4.235 6.794 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.488 -3.529 5.200 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.815 -3.888 6.329 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.346 -2.872 8.840 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.037 -2.471 8.455 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.856 -1.170 8.738 1.00 0.00 H new ATOM 249 N GLU A 20 9.600 0.969 3.048 1.00 0.00 N ATOM 250 CA GLU A 20 10.373 2.048 2.443 1.00 0.00 C ATOM 251 C GLU A 20 9.456 3.164 1.950 1.00 0.00 C ATOM 252 O GLU A 20 8.268 2.946 1.708 1.00 0.00 O ATOM 253 CB GLU A 20 11.214 1.514 1.282 1.00 0.00 C ATOM 254 CG GLU A 20 12.247 0.483 1.703 1.00 0.00 C ATOM 255 CD GLU A 20 13.310 0.257 0.646 1.00 0.00 C ATOM 256 OE1 GLU A 20 12.947 0.130 -0.542 1.00 0.00 O ATOM 257 OE2 GLU A 20 14.505 0.207 1.006 1.00 0.00 O ATOM 0 H GLU A 20 8.813 0.646 2.485 1.00 0.00 H new ATOM 0 HA GLU A 20 11.037 2.456 3.205 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.552 1.070 0.539 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.722 2.348 0.798 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.723 0.808 2.628 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.746 -0.461 1.917 1.00 0.00 H new ATOM 264 N LYS A 21 10.015 4.360 1.804 1.00 0.00 N ATOM 265 CA LYS A 21 9.251 5.512 1.340 1.00 0.00 C ATOM 266 C LYS A 21 8.305 5.117 0.210 1.00 0.00 C ATOM 267 O LYS A 21 8.707 4.965 -0.944 1.00 0.00 O ATOM 268 CB LYS A 21 10.194 6.619 0.866 1.00 0.00 C ATOM 269 CG LYS A 21 9.493 7.733 0.108 1.00 0.00 C ATOM 270 CD LYS A 21 10.407 8.929 -0.098 1.00 0.00 C ATOM 271 CE LYS A 21 9.614 10.195 -0.383 1.00 0.00 C ATOM 272 NZ LYS A 21 9.247 10.307 -1.822 1.00 0.00 N ATOM 0 H LYS A 21 10.996 4.557 2.001 1.00 0.00 H new ATOM 0 HA LYS A 21 8.657 5.883 2.175 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.704 7.044 1.730 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.961 6.182 0.226 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.157 7.360 -0.859 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.604 8.044 0.656 1.00 0.00 H new ATOM 0 HD2 LYS A 21 11.021 9.076 0.790 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.087 8.730 -0.927 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.709 10.201 0.224 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.201 11.065 -0.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 8.708 11.183 -1.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 10.111 10.327 -2.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 8.666 9.490 -2.097 1.00 0.00 H new ATOM 286 N PRO A 22 7.018 4.947 0.546 1.00 0.00 N ATOM 287 CA PRO A 22 5.989 4.570 -0.428 1.00 0.00 C ATOM 288 C PRO A 22 5.685 5.693 -1.414 1.00 0.00 C ATOM 289 O PRO A 22 5.408 6.825 -1.017 1.00 0.00 O ATOM 290 CB PRO A 22 4.765 4.280 0.445 1.00 0.00 C ATOM 291 CG PRO A 22 4.981 5.084 1.680 1.00 0.00 C ATOM 292 CD PRO A 22 6.468 5.111 1.902 1.00 0.00 C ATOM 0 HA PRO A 22 6.300 3.727 -1.045 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.842 4.568 -0.059 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.685 3.217 0.674 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.586 6.093 1.563 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.467 4.637 2.531 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.790 6.049 2.355 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.790 4.309 2.566 1.00 0.00 H new ATOM 300 N LYS A 23 5.738 5.372 -2.703 1.00 0.00 N ATOM 301 CA LYS A 23 5.467 6.352 -3.747 1.00 0.00 C ATOM 302 C LYS A 23 3.975 6.418 -4.058 1.00 0.00 C ATOM 303 O LYS A 23 3.453 7.472 -4.423 1.00 0.00 O ATOM 304 CB LYS A 23 6.248 6.004 -5.017 1.00 0.00 C ATOM 305 CG LYS A 23 7.707 6.423 -4.967 1.00 0.00 C ATOM 306 CD LYS A 23 8.575 5.525 -5.833 1.00 0.00 C ATOM 307 CE LYS A 23 8.357 5.799 -7.313 1.00 0.00 C ATOM 308 NZ LYS A 23 9.264 4.983 -8.168 1.00 0.00 N ATOM 0 H LYS A 23 5.966 4.440 -3.049 1.00 0.00 H new ATOM 0 HA LYS A 23 5.789 7.329 -3.385 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.193 4.928 -5.184 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.770 6.484 -5.871 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.802 7.456 -5.303 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.061 6.389 -3.937 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.625 5.681 -5.584 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.348 4.481 -5.618 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.321 5.583 -7.573 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.523 6.857 -7.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.084 5.199 -9.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.253 5.207 -7.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.089 3.973 -7.995 1.00 0.00 H new ATOM 322 N TYR A 24 3.294 5.287 -3.909 1.00 0.00 N ATOM 323 CA TYR A 24 1.862 5.217 -4.175 1.00 0.00 C ATOM 324 C TYR A 24 1.163 4.322 -3.156 1.00 0.00 C ATOM 325 O TYR A 24 1.811 3.678 -2.331 1.00 0.00 O ATOM 326 CB TYR A 24 1.610 4.693 -5.589 1.00 0.00 C ATOM 327 CG TYR A 24 2.682 5.085 -6.581 1.00 0.00 C ATOM 328 CD1 TYR A 24 3.847 4.338 -6.706 1.00 0.00 C ATOM 329 CD2 TYR A 24 2.531 6.203 -7.391 1.00 0.00 C ATOM 330 CE1 TYR A 24 4.829 4.694 -7.610 1.00 0.00 C ATOM 331 CE2 TYR A 24 3.507 6.565 -8.299 1.00 0.00 C ATOM 332 CZ TYR A 24 4.655 5.807 -8.404 1.00 0.00 C ATOM 333 OH TYR A 24 5.630 6.165 -9.306 1.00 0.00 O ATOM 0 H TYR A 24 3.710 4.407 -3.606 1.00 0.00 H new ATOM 0 HA TYR A 24 1.452 6.223 -4.090 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.537 3.606 -5.557 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.648 5.067 -5.940 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.987 3.465 -6.086 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.635 6.800 -7.310 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.729 4.103 -7.694 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.372 7.436 -8.923 1.00 0.00 H new ATOM 0 HH TYR A 24 5.350 6.972 -9.787 1.00 0.00 H new ATOM 343 N ARG A 25 -0.164 4.287 -3.222 1.00 0.00 N ATOM 344 CA ARG A 25 -0.953 3.472 -2.306 1.00 0.00 C ATOM 345 C ARG A 25 -1.976 2.634 -3.068 1.00 0.00 C ATOM 346 O ARG A 25 -2.282 2.911 -4.228 1.00 0.00 O ATOM 347 CB ARG A 25 -1.665 4.359 -1.284 1.00 0.00 C ATOM 348 CG ARG A 25 -0.791 4.750 -0.103 1.00 0.00 C ATOM 349 CD ARG A 25 -1.595 5.457 0.976 1.00 0.00 C ATOM 350 NE ARG A 25 -2.034 6.783 0.551 1.00 0.00 N ATOM 351 CZ ARG A 25 -2.559 7.683 1.376 1.00 0.00 C ATOM 352 NH1 ARG A 25 -2.709 7.400 2.662 1.00 0.00 N ATOM 353 NH2 ARG A 25 -2.935 8.869 0.913 1.00 0.00 N ATOM 0 H ARG A 25 -0.715 4.813 -3.900 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.274 2.799 -1.782 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.015 5.264 -1.782 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.548 3.837 -0.915 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.323 3.859 0.316 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.013 5.402 -0.444 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.465 4.853 1.234 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -0.990 5.547 1.878 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.932 7.032 -0.433 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.421 6.490 3.021 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.112 8.093 3.293 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.821 9.090 -0.076 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.338 9.559 1.547 1.00 0.00 H new ATOM 367 N CYS A 26 -2.502 1.607 -2.407 1.00 0.00 N ATOM 368 CA CYS A 26 -3.489 0.728 -3.021 1.00 0.00 C ATOM 369 C CYS A 26 -4.854 1.407 -3.090 1.00 0.00 C ATOM 370 O CYS A 26 -5.377 1.907 -2.094 1.00 0.00 O ATOM 371 CB CYS A 26 -3.597 -0.580 -2.234 1.00 0.00 C ATOM 372 SG CYS A 26 -4.825 -1.749 -2.900 1.00 0.00 S ATOM 0 H CYS A 26 -2.261 1.364 -1.446 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.161 0.507 -4.037 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.621 -1.064 -2.219 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.854 -0.349 -1.200 1.00 0.00 H new ATOM 0 HG CYS A 26 -4.595 -1.946 -4.164 1.00 0.00 H new ATOM 377 N PRO A 27 -5.446 1.425 -4.293 1.00 0.00 N ATOM 378 CA PRO A 27 -6.758 2.038 -4.521 1.00 0.00 C ATOM 379 C PRO A 27 -7.888 1.250 -3.869 1.00 0.00 C ATOM 380 O PRO A 27 -9.064 1.500 -4.130 1.00 0.00 O ATOM 381 CB PRO A 27 -6.900 2.016 -6.045 1.00 0.00 C ATOM 382 CG PRO A 27 -6.032 0.889 -6.490 1.00 0.00 C ATOM 383 CD PRO A 27 -4.880 0.848 -5.524 1.00 0.00 C ATOM 0 HA PRO A 27 -6.822 3.036 -4.088 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.936 1.859 -6.344 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -6.580 2.960 -6.486 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -6.581 -0.053 -6.483 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.681 1.046 -7.510 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -4.526 -0.170 -5.364 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -4.031 1.428 -5.886 1.00 0.00 H new ATOM 391 N ALA A 28 -7.523 0.296 -3.018 1.00 0.00 N ATOM 392 CA ALA A 28 -8.507 -0.528 -2.327 1.00 0.00 C ATOM 393 C ALA A 28 -8.389 -0.371 -0.814 1.00 0.00 C ATOM 394 O ALA A 28 -9.298 0.140 -0.160 1.00 0.00 O ATOM 395 CB ALA A 28 -8.344 -1.988 -2.722 1.00 0.00 C ATOM 0 H ALA A 28 -6.553 0.075 -2.791 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.500 -0.191 -2.625 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.085 -2.592 -2.198 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.486 -2.092 -3.798 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.344 -2.328 -2.453 1.00 0.00 H new ATOM 401 N CYS A 29 -7.263 -0.813 -0.264 1.00 0.00 N ATOM 402 CA CYS A 29 -7.026 -0.723 1.171 1.00 0.00 C ATOM 403 C CYS A 29 -6.216 0.524 1.511 1.00 0.00 C ATOM 404 O CYS A 29 -6.094 0.899 2.678 1.00 0.00 O ATOM 405 CB CYS A 29 -6.293 -1.971 1.667 1.00 0.00 C ATOM 406 SG CYS A 29 -4.779 -2.365 0.734 1.00 0.00 S ATOM 0 H CYS A 29 -6.500 -1.237 -0.791 1.00 0.00 H new ATOM 0 HA CYS A 29 -7.993 -0.655 1.670 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.034 -1.834 2.717 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -6.971 -2.823 1.614 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.975 -2.133 -0.530 1.00 0.00 H new ATOM 411 N ARG A 30 -5.664 1.163 0.485 1.00 0.00 N ATOM 412 CA ARG A 30 -4.865 2.368 0.674 1.00 0.00 C ATOM 413 C ARG A 30 -3.608 2.064 1.485 1.00 0.00 C ATOM 414 O ARG A 30 -3.263 2.797 2.412 1.00 0.00 O ATOM 415 CB ARG A 30 -5.690 3.447 1.377 1.00 0.00 C ATOM 416 CG ARG A 30 -6.919 3.880 0.595 1.00 0.00 C ATOM 417 CD ARG A 30 -7.978 2.788 0.573 1.00 0.00 C ATOM 418 NE ARG A 30 -9.330 3.338 0.510 1.00 0.00 N ATOM 419 CZ ARG A 30 -9.994 3.780 1.571 1.00 0.00 C ATOM 420 NH1 ARG A 30 -9.434 3.739 2.772 1.00 0.00 N ATOM 421 NH2 ARG A 30 -11.221 4.267 1.433 1.00 0.00 N ATOM 0 H ARG A 30 -5.755 0.866 -0.487 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.564 2.733 -0.308 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.003 3.075 2.353 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.058 4.317 1.555 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.335 4.783 1.040 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.632 4.131 -0.426 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.811 2.138 -0.286 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.879 2.169 1.465 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.789 3.385 -0.400 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.491 3.367 2.882 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.947 4.079 3.586 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.655 4.302 0.511 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.730 4.606 2.249 1.00 0.00 H new ATOM 435 N VAL A 31 -2.928 0.979 1.129 1.00 0.00 N ATOM 436 CA VAL A 31 -1.710 0.579 1.823 1.00 0.00 C ATOM 437 C VAL A 31 -0.474 1.151 1.137 1.00 0.00 C ATOM 438 O VAL A 31 -0.440 1.340 -0.079 1.00 0.00 O ATOM 439 CB VAL A 31 -1.581 -0.955 1.892 1.00 0.00 C ATOM 440 CG1 VAL A 31 -2.689 -1.546 2.750 1.00 0.00 C ATOM 441 CG2 VAL A 31 -1.601 -1.554 0.494 1.00 0.00 C ATOM 0 H VAL A 31 -3.200 0.361 0.364 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.777 0.977 2.836 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.625 -1.202 2.355 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.582 -2.630 2.787 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.623 -1.140 3.759 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.658 -1.292 2.319 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.509 -2.638 0.561 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.540 -1.299 0.002 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.768 -1.154 -0.085 1.00 0.00 H new ATOM 451 N PRO A 32 0.567 1.434 1.934 1.00 0.00 N ATOM 452 CA PRO A 32 1.825 1.988 1.426 1.00 0.00 C ATOM 453 C PRO A 32 2.610 0.979 0.596 1.00 0.00 C ATOM 454 O PRO A 32 2.924 -0.116 1.065 1.00 0.00 O ATOM 455 CB PRO A 32 2.595 2.347 2.700 1.00 0.00 C ATOM 456 CG PRO A 32 2.044 1.438 3.744 1.00 0.00 C ATOM 457 CD PRO A 32 0.596 1.234 3.393 1.00 0.00 C ATOM 0 HA PRO A 32 1.658 2.834 0.760 1.00 0.00 H new ATOM 0 HB2 PRO A 32 3.667 2.197 2.570 1.00 0.00 H new ATOM 0 HB3 PRO A 32 2.450 3.393 2.969 1.00 0.00 H new ATOM 0 HG2 PRO A 32 2.580 0.489 3.757 1.00 0.00 H new ATOM 0 HG3 PRO A 32 2.147 1.876 4.737 1.00 0.00 H new ATOM 0 HD2 PRO A 32 0.252 0.237 3.669 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -0.047 1.947 3.909 1.00 0.00 H new ATOM 465 N TYR A 33 2.925 1.352 -0.639 1.00 0.00 N ATOM 466 CA TYR A 33 3.671 0.478 -1.536 1.00 0.00 C ATOM 467 C TYR A 33 4.567 1.289 -2.467 1.00 0.00 C ATOM 468 O TYR A 33 4.100 2.181 -3.176 1.00 0.00 O ATOM 469 CB TYR A 33 2.712 -0.385 -2.357 1.00 0.00 C ATOM 470 CG TYR A 33 2.363 0.209 -3.703 1.00 0.00 C ATOM 471 CD1 TYR A 33 3.318 0.313 -4.707 1.00 0.00 C ATOM 472 CD2 TYR A 33 1.079 0.667 -3.970 1.00 0.00 C ATOM 473 CE1 TYR A 33 3.004 0.856 -5.938 1.00 0.00 C ATOM 474 CE2 TYR A 33 0.756 1.210 -5.198 1.00 0.00 C ATOM 475 CZ TYR A 33 1.721 1.303 -6.179 1.00 0.00 C ATOM 476 OH TYR A 33 1.404 1.843 -7.404 1.00 0.00 O ATOM 0 H TYR A 33 2.675 2.255 -1.042 1.00 0.00 H new ATOM 0 HA TYR A 33 4.302 -0.170 -0.928 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.160 -1.367 -2.508 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.795 -0.537 -1.788 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.323 -0.037 -4.522 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.321 0.597 -3.204 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.758 0.930 -6.707 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.248 1.560 -5.389 1.00 0.00 H new ATOM 0 HH TYR A 33 1.842 2.715 -7.500 1.00 0.00 H new ATOM 486 N CYS A 34 5.858 0.973 -2.460 1.00 0.00 N ATOM 487 CA CYS A 34 6.821 1.671 -3.303 1.00 0.00 C ATOM 488 C CYS A 34 6.522 1.434 -4.781 1.00 0.00 C ATOM 489 O CYS A 34 6.062 2.333 -5.484 1.00 0.00 O ATOM 490 CB CYS A 34 8.243 1.209 -2.978 1.00 0.00 C ATOM 491 SG CYS A 34 8.386 -0.576 -2.641 1.00 0.00 S ATOM 0 H CYS A 34 6.261 0.238 -1.879 1.00 0.00 H new ATOM 0 HA CYS A 34 6.738 2.739 -3.100 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.896 1.464 -3.813 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.604 1.762 -2.111 1.00 0.00 H new ATOM 0 HG CYS A 34 8.970 -0.756 -1.494 1.00 0.00 H new ATOM 496 N SER A 35 6.788 0.217 -5.245 1.00 0.00 N ATOM 497 CA SER A 35 6.551 -0.138 -6.639 1.00 0.00 C ATOM 498 C SER A 35 5.502 -1.240 -6.749 1.00 0.00 C ATOM 499 O SER A 35 4.983 -1.722 -5.742 1.00 0.00 O ATOM 500 CB SER A 35 7.854 -0.592 -7.300 1.00 0.00 C ATOM 501 OG SER A 35 8.799 0.464 -7.344 1.00 0.00 O ATOM 0 H SER A 35 7.168 -0.539 -4.676 1.00 0.00 H new ATOM 0 HA SER A 35 6.178 0.747 -7.155 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.271 -1.435 -6.748 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.649 -0.943 -8.311 1.00 0.00 H new ATOM 0 HG SER A 35 9.623 0.148 -7.769 1.00 0.00 H new ATOM 507 N VAL A 36 5.194 -1.635 -7.980 1.00 0.00 N ATOM 508 CA VAL A 36 4.207 -2.681 -8.223 1.00 0.00 C ATOM 509 C VAL A 36 4.605 -3.982 -7.536 1.00 0.00 C ATOM 510 O VAL A 36 3.773 -4.656 -6.930 1.00 0.00 O ATOM 511 CB VAL A 36 4.027 -2.943 -9.731 1.00 0.00 C ATOM 512 CG1 VAL A 36 2.978 -4.019 -9.964 1.00 0.00 C ATOM 513 CG2 VAL A 36 3.655 -1.658 -10.454 1.00 0.00 C ATOM 0 H VAL A 36 5.614 -1.247 -8.825 1.00 0.00 H new ATOM 0 HA VAL A 36 3.263 -2.329 -7.808 1.00 0.00 H new ATOM 0 HB VAL A 36 4.974 -3.299 -10.136 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.864 -4.191 -11.034 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.291 -4.944 -9.479 1.00 0.00 H new ATOM 0 HG13 VAL A 36 2.025 -3.695 -9.545 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.532 -1.862 -11.518 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.721 -1.270 -10.048 1.00 0.00 H new ATOM 0 HG23 VAL A 36 4.445 -0.920 -10.315 1.00 0.00 H new ATOM 523 N VAL A 37 5.885 -4.329 -7.634 1.00 0.00 N ATOM 524 CA VAL A 37 6.394 -5.550 -7.020 1.00 0.00 C ATOM 525 C VAL A 37 5.790 -5.763 -5.637 1.00 0.00 C ATOM 526 O VAL A 37 5.006 -6.688 -5.426 1.00 0.00 O ATOM 527 CB VAL A 37 7.930 -5.518 -6.899 1.00 0.00 C ATOM 528 CG1 VAL A 37 8.433 -6.750 -6.162 1.00 0.00 C ATOM 529 CG2 VAL A 37 8.570 -5.410 -8.274 1.00 0.00 C ATOM 0 H VAL A 37 6.587 -3.782 -8.132 1.00 0.00 H new ATOM 0 HA VAL A 37 6.105 -6.376 -7.670 1.00 0.00 H new ATOM 0 HB VAL A 37 8.214 -4.638 -6.322 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.520 -6.710 -6.086 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.000 -6.778 -5.162 1.00 0.00 H new ATOM 0 HG13 VAL A 37 8.140 -7.646 -6.709 1.00 0.00 H new ATOM 0 HG21 VAL A 37 9.655 -5.389 -8.170 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.280 -6.269 -8.879 1.00 0.00 H new ATOM 0 HG23 VAL A 37 8.234 -4.494 -8.761 1.00 0.00 H new ATOM 539 N CYS A 38 6.160 -4.900 -4.696 1.00 0.00 N ATOM 540 CA CYS A 38 5.656 -4.993 -3.332 1.00 0.00 C ATOM 541 C CYS A 38 4.133 -5.099 -3.321 1.00 0.00 C ATOM 542 O CYS A 38 3.557 -5.822 -2.508 1.00 0.00 O ATOM 543 CB CYS A 38 6.098 -3.775 -2.518 1.00 0.00 C ATOM 544 SG CYS A 38 7.757 -3.936 -1.782 1.00 0.00 S ATOM 0 H CYS A 38 6.808 -4.128 -4.854 1.00 0.00 H new ATOM 0 HA CYS A 38 6.070 -5.894 -2.879 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.081 -2.896 -3.162 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.374 -3.601 -1.722 1.00 0.00 H new ATOM 0 HG CYS A 38 8.394 -2.809 -1.897 1.00 0.00 H new ATOM 549 N PHE A 39 3.489 -4.374 -4.229 1.00 0.00 N ATOM 550 CA PHE A 39 2.034 -4.386 -4.324 1.00 0.00 C ATOM 551 C PHE A 39 1.528 -5.758 -4.759 1.00 0.00 C ATOM 552 O PHE A 39 0.420 -6.164 -4.407 1.00 0.00 O ATOM 553 CB PHE A 39 1.557 -3.318 -5.311 1.00 0.00 C ATOM 554 CG PHE A 39 0.096 -3.420 -5.645 1.00 0.00 C ATOM 555 CD1 PHE A 39 -0.867 -3.171 -4.680 1.00 0.00 C ATOM 556 CD2 PHE A 39 -0.314 -3.764 -6.923 1.00 0.00 C ATOM 557 CE1 PHE A 39 -2.213 -3.263 -4.984 1.00 0.00 C ATOM 558 CE2 PHE A 39 -1.657 -3.857 -7.233 1.00 0.00 C ATOM 559 CZ PHE A 39 -2.608 -3.608 -6.262 1.00 0.00 C ATOM 0 H PHE A 39 3.951 -3.771 -4.909 1.00 0.00 H new ATOM 0 HA PHE A 39 1.629 -4.165 -3.336 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.758 -2.332 -4.892 1.00 0.00 H new ATOM 0 HB3 PHE A 39 2.138 -3.398 -6.230 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.563 -2.902 -3.679 1.00 0.00 H new ATOM 0 HD2 PHE A 39 0.425 -3.962 -7.686 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -2.954 -3.065 -4.224 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -1.963 -4.124 -8.234 1.00 0.00 H new ATOM 0 HZ PHE A 39 -3.658 -3.683 -6.502 1.00 0.00 H new ATOM 569 N ARG A 40 2.348 -6.468 -5.527 1.00 0.00 N ATOM 570 CA ARG A 40 1.984 -7.794 -6.013 1.00 0.00 C ATOM 571 C ARG A 40 1.747 -8.752 -4.849 1.00 0.00 C ATOM 572 O ARG A 40 0.637 -9.248 -4.656 1.00 0.00 O ATOM 573 CB ARG A 40 3.082 -8.345 -6.925 1.00 0.00 C ATOM 574 CG ARG A 40 3.374 -7.463 -8.128 1.00 0.00 C ATOM 575 CD ARG A 40 3.820 -8.285 -9.327 1.00 0.00 C ATOM 576 NE ARG A 40 3.892 -7.482 -10.545 1.00 0.00 N ATOM 577 CZ ARG A 40 4.963 -6.783 -10.902 1.00 0.00 C ATOM 578 NH1 ARG A 40 6.048 -6.789 -10.139 1.00 0.00 N ATOM 579 NH2 ARG A 40 4.952 -6.077 -12.026 1.00 0.00 N ATOM 0 H ARG A 40 3.269 -6.147 -5.826 1.00 0.00 H new ATOM 0 HA ARG A 40 1.059 -7.704 -6.583 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.997 -8.468 -6.345 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.790 -9.336 -7.274 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.482 -6.893 -8.388 1.00 0.00 H new ATOM 0 HG3 ARG A 40 4.150 -6.741 -7.872 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.797 -8.723 -9.123 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.126 -9.112 -9.478 1.00 0.00 H new ATOM 0 HE ARG A 40 3.075 -7.457 -11.155 1.00 0.00 H new ATOM 0 HH11 ARG A 40 6.061 -7.332 -9.275 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.869 -6.251 -10.416 1.00 0.00 H new ATOM 0 HH21 ARG A 40 4.120 -6.071 -12.616 1.00 0.00 H new ATOM 0 HH22 ARG A 40 5.775 -5.540 -12.299 1.00 0.00 H new ATOM 593 N LYS A 41 2.797 -9.009 -4.077 1.00 0.00 N ATOM 594 CA LYS A 41 2.704 -9.907 -2.932 1.00 0.00 C ATOM 595 C LYS A 41 1.539 -9.518 -2.028 1.00 0.00 C ATOM 596 O LYS A 41 0.955 -10.365 -1.351 1.00 0.00 O ATOM 597 CB LYS A 41 4.010 -9.887 -2.135 1.00 0.00 C ATOM 598 CG LYS A 41 5.221 -10.325 -2.940 1.00 0.00 C ATOM 599 CD LYS A 41 6.518 -10.001 -2.218 1.00 0.00 C ATOM 600 CE LYS A 41 7.665 -10.866 -2.717 1.00 0.00 C ATOM 601 NZ LYS A 41 8.797 -10.900 -1.750 1.00 0.00 N ATOM 0 H LYS A 41 3.723 -8.608 -4.224 1.00 0.00 H new ATOM 0 HA LYS A 41 2.529 -10.916 -3.307 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.180 -8.879 -1.758 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.906 -10.538 -1.267 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.166 -11.397 -3.127 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.211 -9.831 -3.912 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.764 -8.949 -2.364 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.387 -10.152 -1.147 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.306 -11.880 -2.891 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.017 -10.484 -3.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.558 -11.500 -2.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.157 -9.935 -1.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.467 -11.288 -0.843 1.00 0.00 H new ATOM 615 N HIS A 42 1.203 -8.231 -2.024 1.00 0.00 N ATOM 616 CA HIS A 42 0.105 -7.730 -1.205 1.00 0.00 C ATOM 617 C HIS A 42 -1.242 -8.097 -1.819 1.00 0.00 C ATOM 618 O HIS A 42 -2.031 -8.829 -1.222 1.00 0.00 O ATOM 619 CB HIS A 42 0.211 -6.214 -1.045 1.00 0.00 C ATOM 620 CG HIS A 42 -1.116 -5.531 -0.913 1.00 0.00 C ATOM 621 ND1 HIS A 42 -1.880 -5.588 0.234 1.00 0.00 N ATOM 622 CD2 HIS A 42 -1.813 -4.773 -1.790 1.00 0.00 C ATOM 623 CE1 HIS A 42 -2.991 -4.896 0.055 1.00 0.00 C ATOM 624 NE2 HIS A 42 -2.974 -4.390 -1.166 1.00 0.00 N ATOM 0 H HIS A 42 1.675 -7.517 -2.579 1.00 0.00 H new ATOM 0 HA HIS A 42 0.175 -8.196 -0.222 1.00 0.00 H new ATOM 0 HB2 HIS A 42 0.814 -5.991 -0.165 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.738 -5.802 -1.905 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -1.512 -4.517 -2.795 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.779 -4.766 0.782 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -3.705 -3.809 -1.578 1.00 0.00 H new ATOM 632 N LYS A 43 -1.500 -7.582 -3.017 1.00 0.00 N ATOM 633 CA LYS A 43 -2.752 -7.854 -3.714 1.00 0.00 C ATOM 634 C LYS A 43 -3.231 -9.275 -3.436 1.00 0.00 C ATOM 635 O LYS A 43 -4.413 -9.502 -3.182 1.00 0.00 O ATOM 636 CB LYS A 43 -2.576 -7.649 -5.220 1.00 0.00 C ATOM 637 CG LYS A 43 -3.841 -7.904 -6.021 1.00 0.00 C ATOM 638 CD LYS A 43 -4.681 -6.645 -6.152 1.00 0.00 C ATOM 639 CE LYS A 43 -5.737 -6.790 -7.237 1.00 0.00 C ATOM 640 NZ LYS A 43 -6.680 -5.638 -7.251 1.00 0.00 N ATOM 0 H LYS A 43 -0.858 -6.974 -3.525 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.504 -7.157 -3.344 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.240 -6.628 -5.402 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.789 -8.312 -5.579 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.577 -8.271 -7.013 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -4.428 -8.685 -5.538 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -5.164 -6.428 -5.199 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -4.035 -5.798 -6.382 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -5.250 -6.873 -8.209 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -6.294 -7.714 -7.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -7.384 -5.775 -8.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -7.164 -5.574 -6.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -6.152 -4.759 -7.426 1.00 0.00 H new ATOM 654 N GLU A 44 -2.305 -10.228 -3.486 1.00 0.00 N ATOM 655 CA GLU A 44 -2.634 -11.627 -3.240 1.00 0.00 C ATOM 656 C GLU A 44 -3.588 -11.760 -2.056 1.00 0.00 C ATOM 657 O GLU A 44 -4.601 -12.455 -2.138 1.00 0.00 O ATOM 658 CB GLU A 44 -1.362 -12.435 -2.976 1.00 0.00 C ATOM 659 CG GLU A 44 -0.651 -12.880 -4.243 1.00 0.00 C ATOM 660 CD GLU A 44 0.337 -14.003 -3.994 1.00 0.00 C ATOM 661 OE1 GLU A 44 0.017 -14.907 -3.193 1.00 0.00 O ATOM 662 OE2 GLU A 44 1.430 -13.978 -4.597 1.00 0.00 O ATOM 0 H GLU A 44 -1.321 -10.056 -3.695 1.00 0.00 H new ATOM 0 HA GLU A 44 -3.127 -12.020 -4.129 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.678 -11.834 -2.377 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -1.616 -13.314 -2.384 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.390 -13.207 -4.974 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.126 -12.030 -4.679 1.00 0.00 H new ATOM 669 N GLN A 45 -3.257 -11.090 -0.958 1.00 0.00 N ATOM 670 CA GLN A 45 -4.083 -11.134 0.243 1.00 0.00 C ATOM 671 C GLN A 45 -4.622 -9.749 0.585 1.00 0.00 C ATOM 672 O GLN A 45 -4.910 -9.452 1.745 1.00 0.00 O ATOM 673 CB GLN A 45 -3.279 -11.686 1.421 1.00 0.00 C ATOM 674 CG GLN A 45 -2.137 -10.782 1.855 1.00 0.00 C ATOM 675 CD GLN A 45 -1.120 -11.500 2.721 1.00 0.00 C ATOM 676 OE1 GLN A 45 -1.015 -12.726 2.688 1.00 0.00 O ATOM 677 NE2 GLN A 45 -0.364 -10.737 3.502 1.00 0.00 N ATOM 0 H GLN A 45 -2.422 -10.510 -0.875 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.928 -11.794 0.047 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.949 -11.842 2.266 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -2.876 -12.662 1.150 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -1.639 -10.383 0.971 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -2.541 -9.932 2.405 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -0.485 -9.724 3.497 1.00 0.00 H new ATOM 0 HE22 GLN A 45 0.338 -11.164 4.107 1.00 0.00 H new ATOM 686 N CYS A 46 -4.757 -8.905 -0.432 1.00 0.00 N ATOM 687 CA CYS A 46 -5.261 -7.550 -0.241 1.00 0.00 C ATOM 688 C CYS A 46 -6.732 -7.570 0.165 1.00 0.00 C ATOM 689 O CYS A 46 -7.617 -7.710 -0.677 1.00 0.00 O ATOM 690 CB CYS A 46 -5.085 -6.732 -1.522 1.00 0.00 C ATOM 691 SG CYS A 46 -6.146 -5.254 -1.612 1.00 0.00 S ATOM 0 H CYS A 46 -4.524 -9.136 -1.398 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.687 -7.085 0.560 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.043 -6.423 -1.603 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.296 -7.370 -2.380 1.00 0.00 H new ATOM 0 HG CYS A 46 -5.670 -4.330 -0.831 1.00 0.00 H new