USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=11 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 26 CYS SG : rot 120:sc= -0.327 USER MOD Set 1.2: A 29 CYS SG : rot -43:sc= -7.54! USER MOD Set 1.3: A 42 HIS : no HD1:sc= -5.76! C(o=-14!,f=-13!) USER MOD Set 1.4: A 46 CYS SG : rot 79:sc= 0.0488 USER MOD Set 2.1: A 15 CYS SG : rot 157:sc= -1.19! USER MOD Set 2.2: A 18 CYS SG : rot -53:sc= 0.665 USER MOD Set 2.3: A 34 CYS SG : rot -125:sc= 2.23 USER MOD Set 2.4: A 38 CYS SG : rot 139:sc= -0.934! 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 USER MOD Single : A 33 TYR OH : rot -60:sc= 0.0982 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -158:sc= -0.0713 (180deg=-0.36) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= -2.29! C(o=-2.3!,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 143 N VAL A 13 4.145 6.836 7.209 1.00 0.00 N ATOM 144 CA VAL A 13 4.275 5.385 7.167 1.00 0.00 C ATOM 145 C VAL A 13 5.161 4.946 6.007 1.00 0.00 C ATOM 146 O VAL A 13 5.298 5.658 5.012 1.00 0.00 O ATOM 147 CB VAL A 13 2.900 4.702 7.035 1.00 0.00 C ATOM 148 CG1 VAL A 13 2.282 5.003 5.679 1.00 0.00 C ATOM 149 CG2 VAL A 13 3.028 3.202 7.251 1.00 0.00 C ATOM 0 HA VAL A 13 4.735 5.081 8.107 1.00 0.00 H new ATOM 0 HB VAL A 13 2.240 5.102 7.805 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.312 4.512 5.604 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.154 6.080 5.569 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.937 4.633 4.890 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.048 2.736 7.154 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.704 2.783 6.506 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.424 3.010 8.248 1.00 0.00 H new ATOM 159 N VAL A 14 5.760 3.767 6.140 1.00 0.00 N ATOM 160 CA VAL A 14 6.633 3.231 5.103 1.00 0.00 C ATOM 161 C VAL A 14 6.089 1.917 4.552 1.00 0.00 C ATOM 162 O VAL A 14 5.279 1.249 5.195 1.00 0.00 O ATOM 163 CB VAL A 14 8.060 3.000 5.633 1.00 0.00 C ATOM 164 CG1 VAL A 14 8.679 4.313 6.089 1.00 0.00 C ATOM 165 CG2 VAL A 14 8.050 1.984 6.765 1.00 0.00 C ATOM 0 H VAL A 14 5.656 3.165 6.957 1.00 0.00 H new ATOM 0 HA VAL A 14 6.666 3.972 4.304 1.00 0.00 H new ATOM 0 HB VAL A 14 8.670 2.600 4.823 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.687 4.130 6.460 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.722 5.006 5.249 1.00 0.00 H new ATOM 0 HG13 VAL A 14 8.072 4.744 6.885 1.00 0.00 H new ATOM 0 HG21 VAL A 14 9.067 1.833 7.127 1.00 0.00 H new ATOM 0 HG22 VAL A 14 7.426 2.352 7.579 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.650 1.038 6.401 1.00 0.00 H new ATOM 175 N CYS A 15 6.539 1.552 3.356 1.00 0.00 N ATOM 176 CA CYS A 15 6.099 0.318 2.717 1.00 0.00 C ATOM 177 C CYS A 15 6.026 -0.823 3.728 1.00 0.00 C ATOM 178 O CYS A 15 6.987 -1.090 4.450 1.00 0.00 O ATOM 179 CB CYS A 15 7.047 -0.057 1.577 1.00 0.00 C ATOM 180 SG CYS A 15 6.391 -1.332 0.453 1.00 0.00 S ATOM 0 H CYS A 15 7.209 2.094 2.810 1.00 0.00 H new ATOM 0 HA CYS A 15 5.101 0.485 2.311 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.275 0.839 0.999 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.987 -0.411 2.002 1.00 0.00 H new ATOM 0 HG CYS A 15 6.986 -1.242 -0.700 1.00 0.00 H new ATOM 185 N VAL A 16 4.878 -1.493 3.775 1.00 0.00 N ATOM 186 CA VAL A 16 4.680 -2.605 4.696 1.00 0.00 C ATOM 187 C VAL A 16 5.308 -3.885 4.156 1.00 0.00 C ATOM 188 O VAL A 16 4.978 -4.985 4.599 1.00 0.00 O ATOM 189 CB VAL A 16 3.183 -2.853 4.961 1.00 0.00 C ATOM 190 CG1 VAL A 16 2.583 -1.702 5.755 1.00 0.00 C ATOM 191 CG2 VAL A 16 2.436 -3.055 3.652 1.00 0.00 C ATOM 0 H VAL A 16 4.072 -1.284 3.186 1.00 0.00 H new ATOM 0 HA VAL A 16 5.168 -2.332 5.632 1.00 0.00 H new ATOM 0 HB VAL A 16 3.083 -3.762 5.553 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.525 -1.895 5.933 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.100 -1.610 6.710 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.693 -0.775 5.192 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.380 -3.229 3.859 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.543 -2.165 3.031 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.849 -3.916 3.126 1.00 0.00 H new ATOM 201 N ILE A 17 6.214 -3.733 3.196 1.00 0.00 N ATOM 202 CA ILE A 17 6.890 -4.877 2.597 1.00 0.00 C ATOM 203 C ILE A 17 8.405 -4.743 2.711 1.00 0.00 C ATOM 204 O ILE A 17 9.080 -5.631 3.232 1.00 0.00 O ATOM 205 CB ILE A 17 6.511 -5.040 1.113 1.00 0.00 C ATOM 206 CG1 ILE A 17 4.992 -4.975 0.942 1.00 0.00 C ATOM 207 CG2 ILE A 17 7.055 -6.353 0.569 1.00 0.00 C ATOM 208 CD1 ILE A 17 4.260 -6.125 1.596 1.00 0.00 C ATOM 0 H ILE A 17 6.497 -2.829 2.817 1.00 0.00 H new ATOM 0 HA ILE A 17 6.564 -5.760 3.147 1.00 0.00 H new ATOM 0 HB ILE A 17 6.957 -4.222 0.547 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.627 -4.037 1.361 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.755 -4.962 -0.122 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.779 -6.454 -0.481 1.00 0.00 H new ATOM 0 HG22 ILE A 17 8.141 -6.363 0.661 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.635 -7.184 1.136 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.188 -6.013 1.434 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.597 -7.066 1.160 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.467 -6.127 2.666 1.00 0.00 H new ATOM 220 N CYS A 18 8.933 -3.626 2.223 1.00 0.00 N ATOM 221 CA CYS A 18 10.368 -3.373 2.271 1.00 0.00 C ATOM 222 C CYS A 18 10.694 -2.278 3.283 1.00 0.00 C ATOM 223 O CYS A 18 11.846 -2.112 3.685 1.00 0.00 O ATOM 224 CB CYS A 18 10.883 -2.973 0.887 1.00 0.00 C ATOM 225 SG CYS A 18 10.167 -1.425 0.246 1.00 0.00 S ATOM 0 H CYS A 18 8.388 -2.881 1.789 1.00 0.00 H new ATOM 0 HA CYS A 18 10.863 -4.292 2.584 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.967 -2.869 0.931 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.668 -3.778 0.184 1.00 0.00 H new ATOM 0 HG CYS A 18 8.870 -1.496 0.291 1.00 0.00 H new ATOM 230 N LEU A 19 9.671 -1.535 3.691 1.00 0.00 N ATOM 231 CA LEU A 19 9.848 -0.456 4.657 1.00 0.00 C ATOM 232 C LEU A 19 10.583 0.723 4.028 1.00 0.00 C ATOM 233 O LEU A 19 11.609 1.171 4.539 1.00 0.00 O ATOM 234 CB LEU A 19 10.619 -0.959 5.878 1.00 0.00 C ATOM 235 CG LEU A 19 10.157 -2.296 6.459 1.00 0.00 C ATOM 236 CD1 LEU A 19 11.236 -2.891 7.352 1.00 0.00 C ATOM 237 CD2 LEU A 19 8.859 -2.122 7.233 1.00 0.00 C ATOM 0 H LEU A 19 8.711 -1.660 3.368 1.00 0.00 H new ATOM 0 HA LEU A 19 8.861 -0.119 4.972 1.00 0.00 H new ATOM 0 HB2 LEU A 19 11.671 -1.047 5.607 1.00 0.00 H new ATOM 0 HB3 LEU A 19 10.554 -0.203 6.661 1.00 0.00 H new ATOM 0 HG LEU A 19 9.975 -2.985 5.634 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.890 -3.842 7.757 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.142 -3.053 6.769 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.450 -2.204 8.171 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.546 -3.084 7.639 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.014 -1.417 8.049 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.086 -1.741 6.566 1.00 0.00 H new ATOM 249 N GLU A 20 10.049 1.223 2.917 1.00 0.00 N ATOM 250 CA GLU A 20 10.654 2.351 2.220 1.00 0.00 C ATOM 251 C GLU A 20 9.595 3.375 1.820 1.00 0.00 C ATOM 252 O GLU A 20 8.403 3.069 1.779 1.00 0.00 O ATOM 253 CB GLU A 20 11.406 1.868 0.979 1.00 0.00 C ATOM 254 CG GLU A 20 12.580 0.956 1.295 1.00 0.00 C ATOM 255 CD GLU A 20 13.558 0.842 0.141 1.00 0.00 C ATOM 256 OE1 GLU A 20 13.358 -0.040 -0.720 1.00 0.00 O ATOM 257 OE2 GLU A 20 14.521 1.635 0.099 1.00 0.00 O ATOM 0 H GLU A 20 9.199 0.864 2.481 1.00 0.00 H new ATOM 0 HA GLU A 20 11.359 2.829 2.900 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.711 1.339 0.327 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.768 2.734 0.424 1.00 0.00 H new ATOM 0 HG2 GLU A 20 13.103 1.334 2.173 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.206 -0.036 1.549 1.00 0.00 H new ATOM 264 N LYS A 21 10.039 4.592 1.527 1.00 0.00 N ATOM 265 CA LYS A 21 9.132 5.663 1.129 1.00 0.00 C ATOM 266 C LYS A 21 8.209 5.204 0.005 1.00 0.00 C ATOM 267 O LYS A 21 8.620 5.056 -1.146 1.00 0.00 O ATOM 268 CB LYS A 21 9.926 6.892 0.682 1.00 0.00 C ATOM 269 CG LYS A 21 9.208 8.206 0.937 1.00 0.00 C ATOM 270 CD LYS A 21 10.178 9.375 0.966 1.00 0.00 C ATOM 271 CE LYS A 21 10.361 9.981 -0.417 1.00 0.00 C ATOM 272 NZ LYS A 21 11.417 11.032 -0.428 1.00 0.00 N ATOM 0 H LYS A 21 11.022 4.862 1.558 1.00 0.00 H new ATOM 0 HA LYS A 21 8.521 5.928 1.992 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.884 6.904 1.202 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.143 6.807 -0.383 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.462 8.371 0.160 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.674 8.152 1.886 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.810 10.137 1.653 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.142 9.040 1.348 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.623 9.195 -1.126 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.417 10.411 -0.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 11.511 11.420 -1.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.155 11.794 0.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 12.323 10.616 -0.132 1.00 0.00 H new ATOM 286 N PRO A 22 6.932 4.975 0.343 1.00 0.00 N ATOM 287 CA PRO A 22 5.924 4.533 -0.625 1.00 0.00 C ATOM 288 C PRO A 22 5.565 5.624 -1.628 1.00 0.00 C ATOM 289 O PRO A 22 5.213 6.741 -1.248 1.00 0.00 O ATOM 290 CB PRO A 22 4.715 4.194 0.251 1.00 0.00 C ATOM 291 CG PRO A 22 4.889 5.026 1.474 1.00 0.00 C ATOM 292 CD PRO A 22 6.373 5.132 1.696 1.00 0.00 C ATOM 0 HA PRO A 22 6.278 3.697 -1.229 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.780 4.428 -0.257 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.688 3.132 0.495 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.443 6.012 1.342 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.398 4.566 2.332 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.646 6.092 2.135 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.735 4.358 2.373 1.00 0.00 H new ATOM 300 N LYS A 23 5.656 5.293 -2.912 1.00 0.00 N ATOM 301 CA LYS A 23 5.339 6.244 -3.972 1.00 0.00 C ATOM 302 C LYS A 23 3.837 6.286 -4.233 1.00 0.00 C ATOM 303 O LYS A 23 3.280 7.341 -4.537 1.00 0.00 O ATOM 304 CB LYS A 23 6.081 5.872 -5.257 1.00 0.00 C ATOM 305 CG LYS A 23 7.592 5.861 -5.106 1.00 0.00 C ATOM 306 CD LYS A 23 8.278 5.406 -6.383 1.00 0.00 C ATOM 307 CE LYS A 23 9.713 4.974 -6.123 1.00 0.00 C ATOM 308 NZ LYS A 23 10.190 3.993 -7.136 1.00 0.00 N ATOM 0 H LYS A 23 5.947 4.373 -3.244 1.00 0.00 H new ATOM 0 HA LYS A 23 5.661 7.233 -3.647 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.750 4.887 -5.585 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.808 6.578 -6.041 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.939 6.860 -4.842 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.872 5.199 -4.286 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.721 4.577 -6.821 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.268 6.217 -7.111 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.363 5.849 -6.131 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.785 4.533 -5.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.172 3.724 -6.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.586 3.147 -7.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.146 4.422 -8.082 1.00 0.00 H new ATOM 322 N TYR A 24 3.187 5.134 -4.113 1.00 0.00 N ATOM 323 CA TYR A 24 1.750 5.040 -4.337 1.00 0.00 C ATOM 324 C TYR A 24 1.094 4.136 -3.298 1.00 0.00 C ATOM 325 O TYR A 24 1.776 3.444 -2.542 1.00 0.00 O ATOM 326 CB TYR A 24 1.465 4.509 -5.743 1.00 0.00 C ATOM 327 CG TYR A 24 2.532 4.868 -6.753 1.00 0.00 C ATOM 328 CD1 TYR A 24 3.716 4.146 -6.829 1.00 0.00 C ATOM 329 CD2 TYR A 24 2.355 5.930 -7.631 1.00 0.00 C ATOM 330 CE1 TYR A 24 4.694 4.471 -7.750 1.00 0.00 C ATOM 331 CE2 TYR A 24 3.326 6.262 -8.556 1.00 0.00 C ATOM 332 CZ TYR A 24 4.494 5.529 -8.611 1.00 0.00 C ATOM 333 OH TYR A 24 5.464 5.857 -9.530 1.00 0.00 O ATOM 0 H TYR A 24 3.633 4.252 -3.862 1.00 0.00 H new ATOM 0 HA TYR A 24 1.328 6.040 -4.241 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.367 3.424 -5.700 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.507 4.902 -6.084 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.875 3.316 -6.157 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.442 6.506 -7.590 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.609 3.900 -7.795 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.172 7.090 -9.232 1.00 0.00 H new ATOM 0 HH TYR A 24 5.166 6.625 -10.060 1.00 0.00 H new ATOM 343 N ARG A 25 -0.235 4.149 -3.267 1.00 0.00 N ATOM 344 CA ARG A 25 -0.984 3.331 -2.320 1.00 0.00 C ATOM 345 C ARG A 25 -2.046 2.504 -3.038 1.00 0.00 C ATOM 346 O ARG A 25 -2.517 2.877 -4.113 1.00 0.00 O ATOM 347 CB ARG A 25 -1.643 4.216 -1.260 1.00 0.00 C ATOM 348 CG ARG A 25 -0.772 4.449 -0.036 1.00 0.00 C ATOM 349 CD ARG A 25 -1.359 5.522 0.869 1.00 0.00 C ATOM 350 NE ARG A 25 -0.528 5.761 2.045 1.00 0.00 N ATOM 351 CZ ARG A 25 -0.530 6.900 2.728 1.00 0.00 C ATOM 352 NH1 ARG A 25 -1.317 7.899 2.353 1.00 0.00 N ATOM 353 NH2 ARG A 25 0.255 7.042 3.788 1.00 0.00 N ATOM 0 H ARG A 25 -0.814 4.716 -3.886 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.285 2.651 -1.833 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.893 5.178 -1.706 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.581 3.757 -0.947 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.669 3.518 0.521 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.229 4.745 -0.351 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.468 6.450 0.308 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.358 5.222 1.186 1.00 0.00 H new ATOM 0 HE ARG A 25 0.088 5.012 2.360 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.922 7.793 1.539 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.317 8.773 2.879 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.862 6.276 4.080 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.252 7.918 4.311 1.00 0.00 H new ATOM 367 N CYS A 26 -2.419 1.379 -2.438 1.00 0.00 N ATOM 368 CA CYS A 26 -3.424 0.497 -3.019 1.00 0.00 C ATOM 369 C CYS A 26 -4.761 1.218 -3.165 1.00 0.00 C ATOM 370 O CYS A 26 -5.275 1.821 -2.223 1.00 0.00 O ATOM 371 CB CYS A 26 -3.597 -0.753 -2.155 1.00 0.00 C ATOM 372 SG CYS A 26 -4.794 -1.955 -2.818 1.00 0.00 S ATOM 0 H CYS A 26 -2.040 1.056 -1.548 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.081 0.200 -4.010 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.629 -1.243 -2.045 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.916 -0.451 -1.158 1.00 0.00 H new ATOM 0 HG CYS A 26 -4.195 -3.088 -3.037 1.00 0.00 H new ATOM 377 N PRO A 27 -5.339 1.155 -4.374 1.00 0.00 N ATOM 378 CA PRO A 27 -6.623 1.795 -4.672 1.00 0.00 C ATOM 379 C PRO A 27 -7.790 1.108 -3.970 1.00 0.00 C ATOM 380 O PRO A 27 -8.952 1.380 -4.267 1.00 0.00 O ATOM 381 CB PRO A 27 -6.750 1.647 -6.190 1.00 0.00 C ATOM 382 CG PRO A 27 -5.921 0.455 -6.524 1.00 0.00 C ATOM 383 CD PRO A 27 -4.782 0.454 -5.543 1.00 0.00 C ATOM 0 HA PRO A 27 -6.653 2.829 -4.327 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.788 1.503 -6.488 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -6.390 2.537 -6.706 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -6.506 -0.462 -6.444 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.553 0.510 -7.549 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -4.468 -0.559 -5.292 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -3.908 0.969 -5.942 1.00 0.00 H new ATOM 391 N ALA A 28 -7.471 0.216 -3.038 1.00 0.00 N ATOM 392 CA ALA A 28 -8.493 -0.509 -2.293 1.00 0.00 C ATOM 393 C ALA A 28 -8.366 -0.251 -0.795 1.00 0.00 C ATOM 394 O ALA A 28 -9.212 0.412 -0.195 1.00 0.00 O ATOM 395 CB ALA A 28 -8.402 -1.999 -2.584 1.00 0.00 C ATOM 0 H ALA A 28 -6.513 -0.022 -2.781 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.469 -0.147 -2.616 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.171 -2.527 -2.021 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.550 -2.171 -3.650 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.419 -2.368 -2.290 1.00 0.00 H new ATOM 401 N CYS A 29 -7.305 -0.781 -0.196 1.00 0.00 N ATOM 402 CA CYS A 29 -7.067 -0.610 1.232 1.00 0.00 C ATOM 403 C CYS A 29 -6.213 0.626 1.497 1.00 0.00 C ATOM 404 O CYS A 29 -6.130 1.105 2.628 1.00 0.00 O ATOM 405 CB CYS A 29 -6.381 -1.850 1.808 1.00 0.00 C ATOM 406 SG CYS A 29 -4.856 -2.331 0.933 1.00 0.00 S ATOM 0 H CYS A 29 -6.596 -1.333 -0.678 1.00 0.00 H new ATOM 0 HA CYS A 29 -8.031 -0.476 1.722 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.143 -1.667 2.856 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -7.081 -2.685 1.781 1.00 0.00 H new ATOM 0 HG CYS A 29 -5.045 -2.239 -0.350 1.00 0.00 H new ATOM 411 N ARG A 30 -5.580 1.138 0.446 1.00 0.00 N ATOM 412 CA ARG A 30 -4.732 2.318 0.565 1.00 0.00 C ATOM 413 C ARG A 30 -3.482 2.009 1.384 1.00 0.00 C ATOM 414 O ARG A 30 -3.149 2.731 2.324 1.00 0.00 O ATOM 415 CB ARG A 30 -5.508 3.467 1.213 1.00 0.00 C ATOM 416 CG ARG A 30 -6.800 3.812 0.491 1.00 0.00 C ATOM 417 CD ARG A 30 -7.846 2.722 0.668 1.00 0.00 C ATOM 418 NE ARG A 30 -9.197 3.213 0.411 1.00 0.00 N ATOM 419 CZ ARG A 30 -9.956 3.794 1.334 1.00 0.00 C ATOM 420 NH1 ARG A 30 -9.497 3.956 2.568 1.00 0.00 N ATOM 421 NH2 ARG A 30 -11.175 4.215 1.024 1.00 0.00 N ATOM 0 H ARG A 30 -5.639 0.754 -0.497 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.424 2.616 -0.437 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.738 3.203 2.245 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.872 4.352 1.245 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.189 4.756 0.871 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.598 3.955 -0.571 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.626 1.895 -0.008 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.791 2.328 1.683 1.00 0.00 H new ATOM 0 HE ARG A 30 -9.579 3.104 -0.528 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.560 3.634 2.810 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.081 4.402 3.275 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.531 4.093 0.076 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.756 4.661 1.734 1.00 0.00 H new ATOM 435 N VAL A 31 -2.795 0.931 1.021 1.00 0.00 N ATOM 436 CA VAL A 31 -1.582 0.526 1.721 1.00 0.00 C ATOM 437 C VAL A 31 -0.343 1.130 1.069 1.00 0.00 C ATOM 438 O VAL A 31 -0.265 1.281 -0.151 1.00 0.00 O ATOM 439 CB VAL A 31 -1.436 -1.007 1.752 1.00 0.00 C ATOM 440 CG1 VAL A 31 -2.482 -1.624 2.668 1.00 0.00 C ATOM 441 CG2 VAL A 31 -1.542 -1.580 0.347 1.00 0.00 C ATOM 0 H VAL A 31 -3.058 0.322 0.246 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.669 0.896 2.743 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.450 -1.253 2.147 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.364 -2.708 2.677 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.355 -1.236 3.679 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.478 -1.371 2.305 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.437 -2.664 0.387 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.513 -1.325 -0.077 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.752 -1.162 -0.277 1.00 0.00 H new ATOM 451 N PRO A 32 0.650 1.484 1.898 1.00 0.00 N ATOM 452 CA PRO A 32 1.904 2.076 1.424 1.00 0.00 C ATOM 453 C PRO A 32 2.766 1.076 0.662 1.00 0.00 C ATOM 454 O PRO A 32 3.147 0.035 1.198 1.00 0.00 O ATOM 455 CB PRO A 32 2.602 2.508 2.716 1.00 0.00 C ATOM 456 CG PRO A 32 2.046 1.610 3.766 1.00 0.00 C ATOM 457 CD PRO A 32 0.624 1.332 3.363 1.00 0.00 C ATOM 0 HA PRO A 32 1.730 2.892 0.723 1.00 0.00 H new ATOM 0 HB2 PRO A 32 3.684 2.401 2.636 1.00 0.00 H new ATOM 0 HB3 PRO A 32 2.401 3.555 2.943 1.00 0.00 H new ATOM 0 HG2 PRO A 32 2.620 0.686 3.833 1.00 0.00 H new ATOM 0 HG3 PRO A 32 2.088 2.084 4.747 1.00 0.00 H new ATOM 0 HD2 PRO A 32 0.311 0.330 3.658 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -0.070 2.032 3.828 1.00 0.00 H new ATOM 465 N TYR A 33 3.069 1.398 -0.591 1.00 0.00 N ATOM 466 CA TYR A 33 3.885 0.526 -1.428 1.00 0.00 C ATOM 467 C TYR A 33 4.742 1.341 -2.391 1.00 0.00 C ATOM 468 O TYR A 33 4.259 2.272 -3.036 1.00 0.00 O ATOM 469 CB TYR A 33 2.996 -0.441 -2.212 1.00 0.00 C ATOM 470 CG TYR A 33 2.628 0.059 -3.591 1.00 0.00 C ATOM 471 CD1 TYR A 33 3.600 0.245 -4.566 1.00 0.00 C ATOM 472 CD2 TYR A 33 1.308 0.343 -3.919 1.00 0.00 C ATOM 473 CE1 TYR A 33 3.269 0.702 -5.827 1.00 0.00 C ATOM 474 CE2 TYR A 33 0.967 0.799 -5.178 1.00 0.00 C ATOM 475 CZ TYR A 33 1.951 0.977 -6.128 1.00 0.00 C ATOM 476 OH TYR A 33 1.617 1.431 -7.384 1.00 0.00 O ATOM 0 H TYR A 33 2.762 2.256 -1.049 1.00 0.00 H new ATOM 0 HA TYR A 33 4.546 -0.046 -0.777 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.509 -1.398 -2.306 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.083 -0.623 -1.645 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.632 0.029 -4.334 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.535 0.205 -3.177 1.00 0.00 H new ATOM 0 HE1 TYR A 33 4.037 0.843 -6.573 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.064 1.015 -5.417 1.00 0.00 H new ATOM 0 HH TYR A 33 2.088 2.272 -7.564 1.00 0.00 H new ATOM 486 N CYS A 34 6.019 0.984 -2.483 1.00 0.00 N ATOM 487 CA CYS A 34 6.946 1.680 -3.367 1.00 0.00 C ATOM 488 C CYS A 34 6.583 1.447 -4.830 1.00 0.00 C ATOM 489 O CYS A 34 6.110 2.353 -5.516 1.00 0.00 O ATOM 490 CB CYS A 34 8.380 1.215 -3.105 1.00 0.00 C ATOM 491 SG CYS A 34 8.536 -0.574 -2.800 1.00 0.00 S ATOM 0 H CYS A 34 6.435 0.216 -1.956 1.00 0.00 H new ATOM 0 HA CYS A 34 6.874 2.748 -3.159 1.00 0.00 H new ATOM 0 HB2 CYS A 34 9.000 1.482 -3.961 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.775 1.755 -2.245 1.00 0.00 H new ATOM 0 HG CYS A 34 9.144 -0.770 -1.668 1.00 0.00 H new ATOM 496 N SER A 35 6.807 0.224 -5.302 1.00 0.00 N ATOM 497 CA SER A 35 6.507 -0.129 -6.685 1.00 0.00 C ATOM 498 C SER A 35 5.444 -1.221 -6.748 1.00 0.00 C ATOM 499 O SER A 35 4.915 -1.649 -5.722 1.00 0.00 O ATOM 500 CB SER A 35 7.776 -0.594 -7.401 1.00 0.00 C ATOM 501 OG SER A 35 8.554 0.511 -7.828 1.00 0.00 O ATOM 0 H SER A 35 7.195 -0.539 -4.747 1.00 0.00 H new ATOM 0 HA SER A 35 6.121 0.759 -7.186 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.366 -1.221 -6.732 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.508 -1.208 -8.261 1.00 0.00 H new ATOM 0 HG SER A 35 9.360 0.188 -8.281 1.00 0.00 H new ATOM 507 N VAL A 36 5.136 -1.669 -7.961 1.00 0.00 N ATOM 508 CA VAL A 36 4.137 -2.712 -8.160 1.00 0.00 C ATOM 509 C VAL A 36 4.552 -4.008 -7.472 1.00 0.00 C ATOM 510 O VAL A 36 3.735 -4.676 -6.839 1.00 0.00 O ATOM 511 CB VAL A 36 3.907 -2.990 -9.658 1.00 0.00 C ATOM 512 CG1 VAL A 36 3.494 -1.716 -10.380 1.00 0.00 C ATOM 513 CG2 VAL A 36 5.156 -3.589 -10.286 1.00 0.00 C ATOM 0 H VAL A 36 5.564 -1.326 -8.821 1.00 0.00 H new ATOM 0 HA VAL A 36 3.209 -2.350 -7.718 1.00 0.00 H new ATOM 0 HB VAL A 36 3.097 -3.713 -9.756 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.336 -1.932 -11.437 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.570 -1.335 -9.945 1.00 0.00 H new ATOM 0 HG13 VAL A 36 4.280 -0.968 -10.276 1.00 0.00 H new ATOM 0 HG21 VAL A 36 4.976 -3.779 -11.344 1.00 0.00 H new ATOM 0 HG22 VAL A 36 5.987 -2.892 -10.179 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.401 -4.526 -9.786 1.00 0.00 H new ATOM 523 N VAL A 37 5.828 -4.358 -7.600 1.00 0.00 N ATOM 524 CA VAL A 37 6.352 -5.573 -6.989 1.00 0.00 C ATOM 525 C VAL A 37 5.798 -5.765 -5.582 1.00 0.00 C ATOM 526 O VAL A 37 5.053 -6.709 -5.319 1.00 0.00 O ATOM 527 CB VAL A 37 7.891 -5.550 -6.924 1.00 0.00 C ATOM 528 CG1 VAL A 37 8.416 -6.805 -6.243 1.00 0.00 C ATOM 529 CG2 VAL A 37 8.481 -5.404 -8.319 1.00 0.00 C ATOM 0 H VAL A 37 6.518 -3.817 -8.122 1.00 0.00 H new ATOM 0 HA VAL A 37 6.034 -6.405 -7.618 1.00 0.00 H new ATOM 0 HB VAL A 37 8.199 -4.688 -6.332 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.505 -6.771 -6.206 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.020 -6.861 -5.229 1.00 0.00 H new ATOM 0 HG13 VAL A 37 8.099 -7.684 -6.805 1.00 0.00 H new ATOM 0 HG21 VAL A 37 9.569 -5.390 -8.254 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.165 -6.244 -8.937 1.00 0.00 H new ATOM 0 HG23 VAL A 37 8.132 -4.473 -8.766 1.00 0.00 H new ATOM 539 N CYS A 38 6.166 -4.861 -4.679 1.00 0.00 N ATOM 540 CA CYS A 38 5.706 -4.929 -3.298 1.00 0.00 C ATOM 541 C CYS A 38 4.183 -5.003 -3.234 1.00 0.00 C ATOM 542 O CYS A 38 3.617 -5.606 -2.322 1.00 0.00 O ATOM 543 CB CYS A 38 6.201 -3.712 -2.513 1.00 0.00 C ATOM 544 SG CYS A 38 7.873 -3.907 -1.817 1.00 0.00 S ATOM 0 H CYS A 38 6.782 -4.073 -4.880 1.00 0.00 H new ATOM 0 HA CYS A 38 6.115 -5.834 -2.850 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.191 -2.841 -3.169 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.503 -3.508 -1.701 1.00 0.00 H new ATOM 0 HG CYS A 38 8.534 -2.797 -1.958 1.00 0.00 H new ATOM 549 N PHE A 39 3.525 -4.385 -4.209 1.00 0.00 N ATOM 550 CA PHE A 39 2.068 -4.380 -4.265 1.00 0.00 C ATOM 551 C PHE A 39 1.535 -5.744 -4.693 1.00 0.00 C ATOM 552 O PHE A 39 0.456 -6.161 -4.271 1.00 0.00 O ATOM 553 CB PHE A 39 1.577 -3.301 -5.233 1.00 0.00 C ATOM 554 CG PHE A 39 0.157 -3.499 -5.681 1.00 0.00 C ATOM 555 CD1 PHE A 39 -0.844 -3.761 -4.759 1.00 0.00 C ATOM 556 CD2 PHE A 39 -0.177 -3.424 -7.024 1.00 0.00 C ATOM 557 CE1 PHE A 39 -2.152 -3.944 -5.168 1.00 0.00 C ATOM 558 CE2 PHE A 39 -1.483 -3.605 -7.438 1.00 0.00 C ATOM 559 CZ PHE A 39 -2.471 -3.866 -6.510 1.00 0.00 C ATOM 0 H PHE A 39 3.978 -3.881 -4.971 1.00 0.00 H new ATOM 0 HA PHE A 39 1.692 -4.160 -3.266 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.666 -2.326 -4.753 1.00 0.00 H new ATOM 0 HB3 PHE A 39 2.227 -3.286 -6.108 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.600 -3.823 -3.709 1.00 0.00 H new ATOM 0 HD2 PHE A 39 0.592 -3.222 -7.755 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -2.923 -4.148 -4.440 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -1.731 -3.542 -8.487 1.00 0.00 H new ATOM 0 HZ PHE A 39 -3.492 -4.009 -6.832 1.00 0.00 H new ATOM 569 N ARG A 40 2.299 -6.434 -5.533 1.00 0.00 N ATOM 570 CA ARG A 40 1.904 -7.750 -6.020 1.00 0.00 C ATOM 571 C ARG A 40 1.648 -8.706 -4.858 1.00 0.00 C ATOM 572 O ARG A 40 0.529 -9.182 -4.666 1.00 0.00 O ATOM 573 CB ARG A 40 2.985 -8.324 -6.937 1.00 0.00 C ATOM 574 CG ARG A 40 3.216 -7.502 -8.195 1.00 0.00 C ATOM 575 CD ARG A 40 4.095 -8.242 -9.191 1.00 0.00 C ATOM 576 NE ARG A 40 3.311 -9.061 -10.111 1.00 0.00 N ATOM 577 CZ ARG A 40 2.759 -8.591 -11.225 1.00 0.00 C ATOM 578 NH1 ARG A 40 2.906 -7.316 -11.555 1.00 0.00 N ATOM 579 NH2 ARG A 40 2.059 -9.399 -12.011 1.00 0.00 N ATOM 0 H ARG A 40 3.195 -6.104 -5.891 1.00 0.00 H new ATOM 0 HA ARG A 40 0.979 -7.637 -6.586 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.921 -8.394 -6.382 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.707 -9.339 -7.222 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.258 -7.267 -8.658 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.683 -6.553 -7.930 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.684 -7.522 -9.759 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.799 -8.876 -8.652 1.00 0.00 H new ATOM 0 HE ARG A 40 3.180 -10.047 -9.887 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.444 -6.692 -10.953 1.00 0.00 H new ATOM 0 HH12 ARG A 40 2.481 -6.958 -12.411 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.944 -10.381 -11.760 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.635 -9.038 -12.866 1.00 0.00 H new ATOM 593 N LYS A 41 2.693 -8.982 -4.086 1.00 0.00 N ATOM 594 CA LYS A 41 2.584 -9.880 -2.942 1.00 0.00 C ATOM 595 C LYS A 41 1.385 -9.511 -2.073 1.00 0.00 C ATOM 596 O LYS A 41 0.650 -10.383 -1.609 1.00 0.00 O ATOM 597 CB LYS A 41 3.865 -9.835 -2.107 1.00 0.00 C ATOM 598 CG LYS A 41 5.119 -10.165 -2.898 1.00 0.00 C ATOM 599 CD LYS A 41 6.366 -9.625 -2.219 1.00 0.00 C ATOM 600 CE LYS A 41 7.607 -10.402 -2.632 1.00 0.00 C ATOM 601 NZ LYS A 41 7.592 -11.794 -2.102 1.00 0.00 N ATOM 0 H LYS A 41 3.626 -8.597 -4.232 1.00 0.00 H new ATOM 0 HA LYS A 41 2.440 -10.892 -3.320 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.971 -8.841 -1.673 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.773 -10.537 -1.278 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.205 -11.246 -3.011 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.039 -9.745 -3.901 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.493 -8.573 -2.473 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.245 -9.679 -1.137 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.674 -10.428 -3.720 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.496 -9.885 -2.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.563 -12.164 -2.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 7.189 -11.796 -1.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.013 -12.395 -2.722 1.00 0.00 H new ATOM 615 N HIS A 42 1.193 -8.213 -1.859 1.00 0.00 N ATOM 616 CA HIS A 42 0.082 -7.729 -1.047 1.00 0.00 C ATOM 617 C HIS A 42 -1.255 -8.063 -1.702 1.00 0.00 C ATOM 618 O HIS A 42 -2.048 -8.834 -1.162 1.00 0.00 O ATOM 619 CB HIS A 42 0.197 -6.219 -0.837 1.00 0.00 C ATOM 620 CG HIS A 42 -1.122 -5.541 -0.627 1.00 0.00 C ATOM 621 ND1 HIS A 42 -1.706 -5.399 0.614 1.00 0.00 N ATOM 622 CD2 HIS A 42 -1.971 -4.963 -1.508 1.00 0.00 C ATOM 623 CE1 HIS A 42 -2.858 -4.765 0.487 1.00 0.00 C ATOM 624 NE2 HIS A 42 -3.042 -4.488 -0.792 1.00 0.00 N ATOM 0 H HIS A 42 1.792 -7.478 -2.236 1.00 0.00 H new ATOM 0 HA HIS A 42 0.127 -8.228 -0.079 1.00 0.00 H new ATOM 0 HB2 HIS A 42 0.836 -6.028 0.025 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.690 -5.777 -1.703 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -1.832 -4.889 -2.576 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.534 -4.516 1.291 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -3.848 -4.001 -1.183 1.00 0.00 H new ATOM 632 N LYS A 43 -1.499 -7.476 -2.869 1.00 0.00 N ATOM 633 CA LYS A 43 -2.740 -7.711 -3.599 1.00 0.00 C ATOM 634 C LYS A 43 -3.205 -9.154 -3.430 1.00 0.00 C ATOM 635 O LYS A 43 -4.380 -9.409 -3.167 1.00 0.00 O ATOM 636 CB LYS A 43 -2.549 -7.396 -5.085 1.00 0.00 C ATOM 637 CG LYS A 43 -3.798 -6.854 -5.757 1.00 0.00 C ATOM 638 CD LYS A 43 -4.819 -7.952 -6.004 1.00 0.00 C ATOM 639 CE LYS A 43 -4.399 -8.856 -7.153 1.00 0.00 C ATOM 640 NZ LYS A 43 -4.877 -8.343 -8.466 1.00 0.00 N ATOM 0 H LYS A 43 -0.854 -6.834 -3.330 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.504 -7.051 -3.189 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.744 -6.669 -5.193 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -2.232 -8.302 -5.602 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -4.241 -6.078 -5.133 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -3.529 -6.386 -6.704 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.942 -8.546 -5.099 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -5.788 -7.506 -6.226 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.312 -8.940 -7.170 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -4.794 -9.859 -6.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -4.570 -8.987 -9.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.915 -8.286 -8.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -4.480 -7.397 -8.634 1.00 0.00 H new ATOM 654 N GLU A 44 -2.277 -10.093 -3.582 1.00 0.00 N ATOM 655 CA GLU A 44 -2.594 -11.509 -3.445 1.00 0.00 C ATOM 656 C GLU A 44 -3.531 -11.746 -2.265 1.00 0.00 C ATOM 657 O GLU A 44 -4.527 -12.458 -2.384 1.00 0.00 O ATOM 658 CB GLU A 44 -1.313 -12.326 -3.265 1.00 0.00 C ATOM 659 CG GLU A 44 -0.466 -12.417 -4.524 1.00 0.00 C ATOM 660 CD GLU A 44 0.904 -13.011 -4.263 1.00 0.00 C ATOM 661 OE1 GLU A 44 0.991 -13.984 -3.485 1.00 0.00 O ATOM 662 OE2 GLU A 44 1.890 -12.503 -4.837 1.00 0.00 O ATOM 0 H GLU A 44 -1.300 -9.899 -3.800 1.00 0.00 H new ATOM 0 HA GLU A 44 -3.097 -11.832 -4.356 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.717 -11.881 -2.468 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -1.577 -13.333 -2.941 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.986 -13.025 -5.264 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.351 -11.421 -4.953 1.00 0.00 H new ATOM 669 N GLN A 45 -3.203 -11.143 -1.126 1.00 0.00 N ATOM 670 CA GLN A 45 -4.015 -11.288 0.076 1.00 0.00 C ATOM 671 C GLN A 45 -4.555 -9.938 0.535 1.00 0.00 C ATOM 672 O GLN A 45 -4.824 -9.735 1.720 1.00 0.00 O ATOM 673 CB GLN A 45 -3.194 -11.930 1.196 1.00 0.00 C ATOM 674 CG GLN A 45 -2.021 -11.078 1.656 1.00 0.00 C ATOM 675 CD GLN A 45 -2.396 -10.122 2.771 1.00 0.00 C ATOM 676 OE1 GLN A 45 -2.407 -8.905 2.584 1.00 0.00 O ATOM 677 NE2 GLN A 45 -2.706 -10.669 3.941 1.00 0.00 N ATOM 0 H GLN A 45 -2.381 -10.550 -1.011 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.860 -11.934 -0.162 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.846 -12.125 2.047 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -2.819 -12.895 0.853 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -1.216 -11.729 1.996 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -1.636 -10.510 0.809 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -2.684 -11.683 4.052 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -2.966 -10.075 4.729 1.00 0.00 H new ATOM 686 N CYS A 46 -4.712 -9.017 -0.410 1.00 0.00 N ATOM 687 CA CYS A 46 -5.220 -7.685 -0.104 1.00 0.00 C ATOM 688 C CYS A 46 -6.670 -7.751 0.365 1.00 0.00 C ATOM 689 O CYS A 46 -7.587 -7.905 -0.440 1.00 0.00 O ATOM 690 CB CYS A 46 -5.110 -6.780 -1.332 1.00 0.00 C ATOM 691 SG CYS A 46 -6.208 -5.327 -1.286 1.00 0.00 S ATOM 0 H CYS A 46 -4.494 -9.169 -1.395 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.615 -7.268 0.701 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.079 -6.440 -1.428 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.337 -7.365 -2.223 1.00 0.00 H new ATOM 0 HG CYS A 46 -5.689 -4.415 -0.518 1.00 0.00 H new