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 26 CYS SG : rot 81:sc= 0.168 USER MOD Set 1.2: A 29 CYS SG : rot -60:sc= -6.46! USER MOD Set 1.3: A 42 HIS : no HD1:sc= -4.02 X(o=-10,f=-10!) USER MOD Set 1.4: A 46 CYS SG : rot 137:sc= 0.154 USER MOD Set 2.1: A 15 CYS SG : rot 156:sc= -0.843 USER MOD Set 2.2: A 18 CYS SG : rot -54:sc= 0.857 USER MOD Set 2.3: A 34 CYS SG : rot -122:sc= 2.27 USER MOD Set 2.4: A 38 CYS SG : rot 140:sc= -0.792! 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 180:sc= 0 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= -0.0959 K(o=-0.096,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 143 N VAL A 13 3.569 6.467 7.747 1.00 0.00 N ATOM 144 CA VAL A 13 3.685 5.030 7.529 1.00 0.00 C ATOM 145 C VAL A 13 4.657 4.723 6.396 1.00 0.00 C ATOM 146 O VAL A 13 4.998 5.598 5.600 1.00 0.00 O ATOM 147 CB VAL A 13 2.317 4.401 7.202 1.00 0.00 C ATOM 148 CG1 VAL A 13 1.895 4.748 5.782 1.00 0.00 C ATOM 149 CG2 VAL A 13 2.364 2.893 7.399 1.00 0.00 C ATOM 0 HA VAL A 13 4.064 4.598 8.455 1.00 0.00 H new ATOM 0 HB VAL A 13 1.575 4.812 7.887 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.927 4.295 5.569 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.820 5.831 5.679 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.636 4.367 5.079 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.390 2.465 7.164 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.118 2.463 6.740 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.618 2.669 8.435 1.00 0.00 H new ATOM 159 N VAL A 14 5.102 3.472 6.328 1.00 0.00 N ATOM 160 CA VAL A 14 6.035 3.047 5.291 1.00 0.00 C ATOM 161 C VAL A 14 5.608 1.718 4.679 1.00 0.00 C ATOM 162 O VAL A 14 4.894 0.934 5.305 1.00 0.00 O ATOM 163 CB VAL A 14 7.465 2.909 5.846 1.00 0.00 C ATOM 164 CG1 VAL A 14 7.992 4.259 6.305 1.00 0.00 C ATOM 165 CG2 VAL A 14 7.500 1.898 6.982 1.00 0.00 C ATOM 0 H VAL A 14 4.831 2.735 6.979 1.00 0.00 H new ATOM 0 HA VAL A 14 6.025 3.818 4.520 1.00 0.00 H new ATOM 0 HB VAL A 14 8.113 2.546 5.048 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.003 4.142 6.694 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.005 4.950 5.462 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.346 4.655 7.088 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.518 1.813 7.362 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.840 2.229 7.784 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.168 0.927 6.615 1.00 0.00 H new ATOM 175 N CYS A 15 6.051 1.469 3.451 1.00 0.00 N ATOM 176 CA CYS A 15 5.715 0.234 2.752 1.00 0.00 C ATOM 177 C CYS A 15 5.609 -0.933 3.730 1.00 0.00 C ATOM 178 O CYS A 15 6.532 -1.196 4.502 1.00 0.00 O ATOM 179 CB CYS A 15 6.767 -0.075 1.685 1.00 0.00 C ATOM 180 SG CYS A 15 6.249 -1.330 0.471 1.00 0.00 S ATOM 0 H CYS A 15 6.644 2.106 2.919 1.00 0.00 H new ATOM 0 HA CYS A 15 4.747 0.371 2.270 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.014 0.846 1.157 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.678 -0.415 2.177 1.00 0.00 H new ATOM 0 HG CYS A 15 6.920 -1.171 -0.631 1.00 0.00 H new ATOM 185 N VAL A 16 4.478 -1.630 3.691 1.00 0.00 N ATOM 186 CA VAL A 16 4.251 -2.769 4.572 1.00 0.00 C ATOM 187 C VAL A 16 4.914 -4.028 4.024 1.00 0.00 C ATOM 188 O VAL A 16 4.567 -5.144 4.413 1.00 0.00 O ATOM 189 CB VAL A 16 2.747 -3.037 4.767 1.00 0.00 C ATOM 190 CG1 VAL A 16 2.096 -1.896 5.533 1.00 0.00 C ATOM 191 CG2 VAL A 16 2.065 -3.246 3.423 1.00 0.00 C ATOM 0 H VAL A 16 3.704 -1.426 3.058 1.00 0.00 H new ATOM 0 HA VAL A 16 4.695 -2.518 5.535 1.00 0.00 H new ATOM 0 HB VAL A 16 2.631 -3.949 5.353 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.034 -2.103 5.661 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.567 -1.799 6.511 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.220 -0.967 4.977 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.003 -3.434 3.579 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.189 -2.354 2.809 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.514 -4.100 2.916 1.00 0.00 H new ATOM 201 N ILE A 17 5.868 -3.841 3.118 1.00 0.00 N ATOM 202 CA ILE A 17 6.580 -4.962 2.517 1.00 0.00 C ATOM 203 C ILE A 17 8.087 -4.820 2.703 1.00 0.00 C ATOM 204 O ILE A 17 8.752 -5.732 3.195 1.00 0.00 O ATOM 205 CB ILE A 17 6.269 -5.086 1.014 1.00 0.00 C ATOM 206 CG1 ILE A 17 4.758 -5.038 0.778 1.00 0.00 C ATOM 207 CG2 ILE A 17 6.857 -6.374 0.456 1.00 0.00 C ATOM 208 CD1 ILE A 17 4.036 -6.288 1.228 1.00 0.00 C ATOM 0 H ILE A 17 6.166 -2.924 2.784 1.00 0.00 H new ATOM 0 HA ILE A 17 6.237 -5.863 3.026 1.00 0.00 H new ATOM 0 HB ILE A 17 6.726 -4.245 0.493 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.343 -4.179 1.305 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.569 -4.882 -0.284 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.629 -6.447 -0.607 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.938 -6.371 0.596 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.426 -7.227 0.979 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.969 -6.183 1.030 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.424 -7.148 0.682 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.194 -6.435 2.296 1.00 0.00 H new ATOM 220 N CYS A 18 8.620 -3.668 2.309 1.00 0.00 N ATOM 221 CA CYS A 18 10.048 -3.403 2.433 1.00 0.00 C ATOM 222 C CYS A 18 10.316 -2.356 3.510 1.00 0.00 C ATOM 223 O CYS A 18 11.431 -2.247 4.022 1.00 0.00 O ATOM 224 CB CYS A 18 10.619 -2.932 1.094 1.00 0.00 C ATOM 225 SG CYS A 18 9.910 -1.364 0.495 1.00 0.00 S ATOM 0 H CYS A 18 8.083 -2.903 1.901 1.00 0.00 H new ATOM 0 HA CYS A 18 10.540 -4.331 2.724 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.698 -2.817 1.192 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.448 -3.706 0.346 1.00 0.00 H new ATOM 0 HG CYS A 18 8.614 -1.460 0.457 1.00 0.00 H new ATOM 230 N LEU A 19 9.286 -1.588 3.849 1.00 0.00 N ATOM 231 CA LEU A 19 9.409 -0.549 4.865 1.00 0.00 C ATOM 232 C LEU A 19 10.194 0.646 4.331 1.00 0.00 C ATOM 233 O LEU A 19 11.092 1.158 4.998 1.00 0.00 O ATOM 234 CB LEU A 19 10.095 -1.107 6.113 1.00 0.00 C ATOM 235 CG LEU A 19 9.629 -2.488 6.574 1.00 0.00 C ATOM 236 CD1 LEU A 19 10.659 -3.119 7.498 1.00 0.00 C ATOM 237 CD2 LEU A 19 8.277 -2.392 7.267 1.00 0.00 C ATOM 0 H LEU A 19 8.357 -1.665 3.435 1.00 0.00 H new ATOM 0 HA LEU A 19 8.406 -0.213 5.128 1.00 0.00 H new ATOM 0 HB2 LEU A 19 11.168 -1.152 5.924 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.945 -0.403 6.931 1.00 0.00 H new ATOM 0 HG LEU A 19 9.521 -3.124 5.696 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.309 -4.101 7.816 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.606 -3.224 6.969 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.801 -2.484 8.373 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.961 -3.385 7.588 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.359 -1.739 8.136 1.00 0.00 H new ATOM 0 HD23 LEU A 19 7.541 -1.984 6.574 1.00 0.00 H new ATOM 249 N GLU A 20 9.845 1.085 3.126 1.00 0.00 N ATOM 250 CA GLU A 20 10.517 2.220 2.503 1.00 0.00 C ATOM 251 C GLU A 20 9.510 3.293 2.099 1.00 0.00 C ATOM 252 O GLU A 20 8.305 3.042 2.046 1.00 0.00 O ATOM 253 CB GLU A 20 11.311 1.762 1.278 1.00 0.00 C ATOM 254 CG GLU A 20 12.476 0.847 1.615 1.00 0.00 C ATOM 255 CD GLU A 20 13.768 1.608 1.845 1.00 0.00 C ATOM 256 OE1 GLU A 20 14.472 1.893 0.854 1.00 0.00 O ATOM 257 OE2 GLU A 20 14.074 1.919 3.015 1.00 0.00 O ATOM 0 H GLU A 20 9.102 0.673 2.562 1.00 0.00 H new ATOM 0 HA GLU A 20 11.205 2.648 3.233 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.640 1.244 0.593 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.689 2.639 0.752 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.234 0.271 2.508 1.00 0.00 H new ATOM 0 HG3 GLU A 20 12.619 0.133 0.804 1.00 0.00 H new ATOM 264 N LYS A 21 10.011 4.489 1.814 1.00 0.00 N ATOM 265 CA LYS A 21 9.158 5.602 1.413 1.00 0.00 C ATOM 266 C LYS A 21 8.216 5.187 0.288 1.00 0.00 C ATOM 267 O LYS A 21 8.618 5.030 -0.865 1.00 0.00 O ATOM 268 CB LYS A 21 10.012 6.790 0.965 1.00 0.00 C ATOM 269 CG LYS A 21 9.358 8.138 1.219 1.00 0.00 C ATOM 270 CD LYS A 21 10.385 9.257 1.258 1.00 0.00 C ATOM 271 CE LYS A 21 10.613 9.853 -0.123 1.00 0.00 C ATOM 272 NZ LYS A 21 9.567 10.853 -0.474 1.00 0.00 N ATOM 0 H LYS A 21 11.005 4.713 1.853 1.00 0.00 H new ATOM 0 HA LYS A 21 8.559 5.897 2.275 1.00 0.00 H new ATOM 0 HB2 LYS A 21 10.969 6.756 1.486 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.225 6.693 -0.100 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.626 8.342 0.437 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.815 8.108 2.164 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.049 10.037 1.941 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.327 8.874 1.650 1.00 0.00 H new ATOM 0 HE2 LYS A 21 11.594 10.326 -0.157 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.618 9.056 -0.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.757 11.236 -1.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 8.633 10.396 -0.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 9.579 11.627 0.221 1.00 0.00 H new ATOM 286 N PRO A 22 6.931 5.004 0.628 1.00 0.00 N ATOM 287 CA PRO A 22 5.905 4.607 -0.340 1.00 0.00 C ATOM 288 C PRO A 22 5.586 5.717 -1.335 1.00 0.00 C ATOM 289 O PRO A 22 5.152 6.804 -0.951 1.00 0.00 O ATOM 290 CB PRO A 22 4.686 4.309 0.537 1.00 0.00 C ATOM 291 CG PRO A 22 4.894 5.126 1.766 1.00 0.00 C ATOM 292 CD PRO A 22 6.381 5.173 1.984 1.00 0.00 C ATOM 0 HA PRO A 22 6.226 3.762 -0.950 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.759 4.582 0.032 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.619 3.247 0.774 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.486 6.129 1.642 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.388 4.680 2.622 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.692 6.118 2.429 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.714 4.381 2.654 1.00 0.00 H new ATOM 300 N LYS A 23 5.803 5.438 -2.616 1.00 0.00 N ATOM 301 CA LYS A 23 5.537 6.412 -3.668 1.00 0.00 C ATOM 302 C LYS A 23 4.049 6.466 -3.996 1.00 0.00 C ATOM 303 O LYS A 23 3.506 7.531 -4.291 1.00 0.00 O ATOM 304 CB LYS A 23 6.336 6.065 -4.926 1.00 0.00 C ATOM 305 CG LYS A 23 7.784 6.519 -4.872 1.00 0.00 C ATOM 306 CD LYS A 23 8.548 6.098 -6.116 1.00 0.00 C ATOM 307 CE LYS A 23 8.983 4.643 -6.038 1.00 0.00 C ATOM 308 NZ LYS A 23 10.237 4.481 -5.250 1.00 0.00 N ATOM 0 H LYS A 23 6.163 4.544 -2.951 1.00 0.00 H new ATOM 0 HA LYS A 23 5.847 7.393 -3.308 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.308 4.986 -5.078 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.853 6.521 -5.790 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.822 7.604 -4.770 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.265 6.099 -3.989 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.922 6.245 -6.996 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.424 6.735 -6.239 1.00 0.00 H new ATOM 0 HE2 LYS A 23 8.189 4.050 -5.583 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.134 4.254 -7.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.501 3.475 -5.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.001 5.026 -5.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.086 4.828 -4.281 1.00 0.00 H new ATOM 322 N TYR A 24 3.394 5.311 -3.942 1.00 0.00 N ATOM 323 CA TYR A 24 1.968 5.227 -4.235 1.00 0.00 C ATOM 324 C TYR A 24 1.261 4.309 -3.243 1.00 0.00 C ATOM 325 O TYR A 24 1.900 3.679 -2.399 1.00 0.00 O ATOM 326 CB TYR A 24 1.748 4.721 -5.662 1.00 0.00 C ATOM 327 CG TYR A 24 2.836 5.136 -6.626 1.00 0.00 C ATOM 328 CD1 TYR A 24 4.043 4.450 -6.678 1.00 0.00 C ATOM 329 CD2 TYR A 24 2.657 6.214 -7.484 1.00 0.00 C ATOM 330 CE1 TYR A 24 5.041 4.826 -7.557 1.00 0.00 C ATOM 331 CE2 TYR A 24 3.649 6.595 -8.367 1.00 0.00 C ATOM 332 CZ TYR A 24 4.839 5.899 -8.400 1.00 0.00 C ATOM 333 OH TYR A 24 5.829 6.277 -9.277 1.00 0.00 O ATOM 0 H TYR A 24 3.828 4.421 -3.698 1.00 0.00 H new ATOM 0 HA TYR A 24 1.544 6.227 -4.142 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.683 3.633 -5.647 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.790 5.092 -6.027 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.204 3.609 -6.020 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.727 6.763 -7.460 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.974 4.283 -7.584 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.493 7.434 -9.029 1.00 0.00 H new ATOM 0 HH TYR A 24 5.526 7.049 -9.799 1.00 0.00 H new ATOM 343 N ARG A 25 -0.061 4.237 -3.351 1.00 0.00 N ATOM 344 CA ARG A 25 -0.856 3.397 -2.464 1.00 0.00 C ATOM 345 C ARG A 25 -1.781 2.484 -3.264 1.00 0.00 C ATOM 346 O ARG A 25 -2.050 2.731 -4.440 1.00 0.00 O ATOM 347 CB ARG A 25 -1.679 4.262 -1.508 1.00 0.00 C ATOM 348 CG ARG A 25 -0.946 4.617 -0.225 1.00 0.00 C ATOM 349 CD ARG A 25 -1.854 5.347 0.752 1.00 0.00 C ATOM 350 NE ARG A 25 -2.430 6.555 0.167 1.00 0.00 N ATOM 351 CZ ARG A 25 -3.540 7.132 0.615 1.00 0.00 C ATOM 352 NH1 ARG A 25 -4.189 6.614 1.648 1.00 0.00 N ATOM 353 NH2 ARG A 25 -4.001 8.229 0.029 1.00 0.00 N ATOM 0 H ARG A 25 -0.605 4.751 -4.045 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.173 2.776 -1.884 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.966 5.181 -2.019 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.600 3.736 -1.257 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.565 3.708 0.241 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.084 5.242 -0.458 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.656 4.680 1.069 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.287 5.611 1.645 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.954 6.979 -0.629 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.837 5.771 2.101 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.041 7.059 1.990 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.503 8.630 -0.766 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.853 8.671 0.373 1.00 0.00 H new ATOM 367 N CYS A 26 -2.265 1.428 -2.619 1.00 0.00 N ATOM 368 CA CYS A 26 -3.159 0.477 -3.269 1.00 0.00 C ATOM 369 C CYS A 26 -4.530 1.100 -3.513 1.00 0.00 C ATOM 370 O CYS A 26 -5.166 1.638 -2.606 1.00 0.00 O ATOM 371 CB CYS A 26 -3.303 -0.784 -2.416 1.00 0.00 C ATOM 372 SG CYS A 26 -4.323 -2.086 -3.180 1.00 0.00 S ATOM 0 H CYS A 26 -2.053 1.209 -1.646 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.725 0.208 -4.232 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.311 -1.187 -2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.740 -0.512 -1.455 1.00 0.00 H new ATOM 0 HG CYS A 26 -3.607 -2.752 -4.036 1.00 0.00 H new ATOM 377 N PRO A 27 -4.999 1.025 -4.768 1.00 0.00 N ATOM 378 CA PRO A 27 -6.300 1.574 -5.161 1.00 0.00 C ATOM 379 C PRO A 27 -7.465 0.784 -4.574 1.00 0.00 C ATOM 380 O PRO A 27 -8.615 0.968 -4.971 1.00 0.00 O ATOM 381 CB PRO A 27 -6.289 1.456 -6.687 1.00 0.00 C ATOM 382 CG PRO A 27 -5.346 0.339 -6.973 1.00 0.00 C ATOM 383 CD PRO A 27 -4.296 0.397 -5.899 1.00 0.00 C ATOM 0 HA PRO A 27 -6.438 2.593 -4.799 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.285 1.243 -7.075 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -5.957 2.384 -7.154 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.863 -0.621 -6.962 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -4.900 0.449 -7.961 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -3.929 -0.597 -5.642 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -3.433 0.985 -6.212 1.00 0.00 H new ATOM 391 N ALA A 28 -7.158 -0.097 -3.627 1.00 0.00 N ATOM 392 CA ALA A 28 -8.180 -0.913 -2.984 1.00 0.00 C ATOM 393 C ALA A 28 -8.254 -0.624 -1.488 1.00 0.00 C ATOM 394 O ALA A 28 -9.226 -0.043 -1.005 1.00 0.00 O ATOM 395 CB ALA A 28 -7.905 -2.390 -3.225 1.00 0.00 C ATOM 0 H ALA A 28 -6.210 -0.263 -3.289 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.144 -0.657 -3.425 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.676 -2.988 -2.739 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -7.911 -2.591 -4.296 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -6.930 -2.651 -2.813 1.00 0.00 H new ATOM 401 N CYS A 29 -7.221 -1.033 -0.760 1.00 0.00 N ATOM 402 CA CYS A 29 -7.168 -0.820 0.681 1.00 0.00 C ATOM 403 C CYS A 29 -6.395 0.454 1.014 1.00 0.00 C ATOM 404 O CYS A 29 -6.432 0.936 2.146 1.00 0.00 O ATOM 405 CB CYS A 29 -6.517 -2.020 1.372 1.00 0.00 C ATOM 406 SG CYS A 29 -4.901 -2.491 0.678 1.00 0.00 S ATOM 0 H CYS A 29 -6.408 -1.514 -1.145 1.00 0.00 H new ATOM 0 HA CYS A 29 -8.190 -0.710 1.045 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.393 -1.793 2.431 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -7.192 -2.874 1.306 1.00 0.00 H new ATOM 0 HG CYS A 29 -5.042 -2.803 -0.576 1.00 0.00 H new ATOM 411 N ARG A 30 -5.697 0.993 0.020 1.00 0.00 N ATOM 412 CA ARG A 30 -4.915 2.209 0.207 1.00 0.00 C ATOM 413 C ARG A 30 -3.734 1.958 1.140 1.00 0.00 C ATOM 414 O ARG A 30 -3.568 2.646 2.147 1.00 0.00 O ATOM 415 CB ARG A 30 -5.796 3.325 0.771 1.00 0.00 C ATOM 416 CG ARG A 30 -7.028 3.613 -0.071 1.00 0.00 C ATOM 417 CD ARG A 30 -8.164 2.657 0.257 1.00 0.00 C ATOM 418 NE ARG A 30 -9.451 3.150 -0.225 1.00 0.00 N ATOM 419 CZ ARG A 30 -9.808 3.143 -1.505 1.00 0.00 C ATOM 420 NH1 ARG A 30 -8.978 2.672 -2.425 1.00 0.00 N ATOM 421 NH2 ARG A 30 -10.996 3.608 -1.866 1.00 0.00 N ATOM 0 H ARG A 30 -5.657 0.607 -0.923 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.529 2.516 -0.765 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.110 3.054 1.779 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.204 4.236 0.856 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.354 4.639 0.099 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.775 3.530 -1.128 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -7.959 1.684 -0.189 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.213 2.509 1.336 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.112 3.520 0.458 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.063 2.314 -2.151 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.254 2.668 -3.407 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.637 3.972 -1.161 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.269 3.602 -2.849 1.00 0.00 H new ATOM 435 N VAL A 31 -2.917 0.967 0.798 1.00 0.00 N ATOM 436 CA VAL A 31 -1.751 0.625 1.604 1.00 0.00 C ATOM 437 C VAL A 31 -0.477 1.205 1.001 1.00 0.00 C ATOM 438 O VAL A 31 -0.371 1.415 -0.207 1.00 0.00 O ATOM 439 CB VAL A 31 -1.592 -0.901 1.741 1.00 0.00 C ATOM 440 CG1 VAL A 31 -2.712 -1.480 2.591 1.00 0.00 C ATOM 441 CG2 VAL A 31 -1.557 -1.558 0.370 1.00 0.00 C ATOM 0 H VAL A 31 -3.041 0.387 -0.032 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.911 1.057 2.592 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.646 -1.107 2.241 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.583 -2.559 2.677 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.684 -1.031 3.584 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.672 -1.265 2.122 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.444 -2.636 0.486 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.486 -1.345 -0.159 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.716 -1.164 -0.201 1.00 0.00 H new ATOM 451 N PRO A 32 0.517 1.472 1.862 1.00 0.00 N ATOM 452 CA PRO A 32 1.804 2.031 1.437 1.00 0.00 C ATOM 453 C PRO A 32 2.633 1.034 0.636 1.00 0.00 C ATOM 454 O PRO A 32 2.943 -0.057 1.116 1.00 0.00 O ATOM 455 CB PRO A 32 2.499 2.365 2.759 1.00 0.00 C ATOM 456 CG PRO A 32 1.887 1.440 3.754 1.00 0.00 C ATOM 457 CD PRO A 32 0.461 1.247 3.316 1.00 0.00 C ATOM 0 HA PRO A 32 1.678 2.889 0.777 1.00 0.00 H new ATOM 0 HB2 PRO A 32 3.576 2.214 2.689 1.00 0.00 H new ATOM 0 HB3 PRO A 32 2.340 3.407 3.037 1.00 0.00 H new ATOM 0 HG2 PRO A 32 2.419 0.489 3.782 1.00 0.00 H new ATOM 0 HG3 PRO A 32 1.933 1.861 4.758 1.00 0.00 H new ATOM 0 HD2 PRO A 32 0.099 0.247 3.554 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -0.209 1.953 3.806 1.00 0.00 H new ATOM 465 N TYR A 33 2.990 1.414 -0.585 1.00 0.00 N ATOM 466 CA TYR A 33 3.782 0.552 -1.454 1.00 0.00 C ATOM 467 C TYR A 33 4.665 1.378 -2.384 1.00 0.00 C ATOM 468 O TYR A 33 4.192 2.296 -3.055 1.00 0.00 O ATOM 469 CB TYR A 33 2.868 -0.359 -2.275 1.00 0.00 C ATOM 470 CG TYR A 33 2.525 0.198 -3.638 1.00 0.00 C ATOM 471 CD1 TYR A 33 3.507 0.378 -4.605 1.00 0.00 C ATOM 472 CD2 TYR A 33 1.218 0.544 -3.960 1.00 0.00 C ATOM 473 CE1 TYR A 33 3.198 0.887 -5.851 1.00 0.00 C ATOM 474 CE2 TYR A 33 0.900 1.053 -5.204 1.00 0.00 C ATOM 475 CZ TYR A 33 1.893 1.223 -6.146 1.00 0.00 C ATOM 476 OH TYR A 33 1.581 1.729 -7.387 1.00 0.00 O ATOM 0 H TYR A 33 2.743 2.314 -0.996 1.00 0.00 H new ATOM 0 HA TYR A 33 4.425 -0.063 -0.824 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.351 -1.328 -2.399 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.946 -0.531 -1.719 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.530 0.115 -4.378 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.438 0.413 -3.225 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.974 1.021 -6.590 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.121 1.317 -5.438 1.00 0.00 H new ATOM 0 HH TYR A 33 0.620 1.913 -7.433 1.00 0.00 H new ATOM 486 N CYS A 34 5.951 1.045 -2.420 1.00 0.00 N ATOM 487 CA CYS A 34 6.901 1.755 -3.267 1.00 0.00 C ATOM 488 C CYS A 34 6.613 1.496 -4.744 1.00 0.00 C ATOM 489 O CYS A 34 6.213 2.401 -5.476 1.00 0.00 O ATOM 490 CB CYS A 34 8.332 1.327 -2.934 1.00 0.00 C ATOM 491 SG CYS A 34 8.527 -0.463 -2.654 1.00 0.00 S ATOM 0 H CYS A 34 6.359 0.288 -1.872 1.00 0.00 H new ATOM 0 HA CYS A 34 6.793 2.823 -3.075 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.989 1.630 -3.749 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.662 1.861 -2.043 1.00 0.00 H new ATOM 0 HG CYS A 34 9.020 -0.666 -1.468 1.00 0.00 H new ATOM 496 N SER A 35 6.819 0.255 -5.172 1.00 0.00 N ATOM 497 CA SER A 35 6.585 -0.123 -6.561 1.00 0.00 C ATOM 498 C SER A 35 5.487 -1.178 -6.660 1.00 0.00 C ATOM 499 O SER A 35 4.949 -1.627 -5.647 1.00 0.00 O ATOM 500 CB SER A 35 7.874 -0.652 -7.193 1.00 0.00 C ATOM 501 OG SER A 35 8.813 0.392 -7.386 1.00 0.00 O ATOM 0 H SER A 35 7.147 -0.506 -4.577 1.00 0.00 H new ATOM 0 HA SER A 35 6.261 0.766 -7.103 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.307 -1.421 -6.554 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.647 -1.123 -8.150 1.00 0.00 H new ATOM 0 HG SER A 35 9.629 0.028 -7.789 1.00 0.00 H new ATOM 507 N VAL A 36 5.159 -1.568 -7.887 1.00 0.00 N ATOM 508 CA VAL A 36 4.126 -2.571 -8.120 1.00 0.00 C ATOM 509 C VAL A 36 4.481 -3.892 -7.447 1.00 0.00 C ATOM 510 O VAL A 36 3.621 -4.558 -6.870 1.00 0.00 O ATOM 511 CB VAL A 36 3.910 -2.816 -9.625 1.00 0.00 C ATOM 512 CG1 VAL A 36 2.865 -3.898 -9.846 1.00 0.00 C ATOM 513 CG2 VAL A 36 3.508 -1.525 -10.322 1.00 0.00 C ATOM 0 H VAL A 36 5.593 -1.205 -8.735 1.00 0.00 H new ATOM 0 HA VAL A 36 3.204 -2.182 -7.687 1.00 0.00 H new ATOM 0 HB VAL A 36 4.850 -3.159 -10.058 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.726 -4.057 -10.915 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.198 -4.826 -9.382 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.920 -3.588 -9.400 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.359 -1.716 -11.385 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.581 -1.150 -9.888 1.00 0.00 H new ATOM 0 HG23 VAL A 36 4.295 -0.782 -10.194 1.00 0.00 H new ATOM 523 N VAL A 37 5.754 -4.266 -7.524 1.00 0.00 N ATOM 524 CA VAL A 37 6.225 -5.507 -6.921 1.00 0.00 C ATOM 525 C VAL A 37 5.657 -5.685 -5.517 1.00 0.00 C ATOM 526 O VAL A 37 4.854 -6.586 -5.270 1.00 0.00 O ATOM 527 CB VAL A 37 7.763 -5.549 -6.850 1.00 0.00 C ATOM 528 CG1 VAL A 37 8.230 -6.811 -6.141 1.00 0.00 C ATOM 529 CG2 VAL A 37 8.362 -5.458 -8.245 1.00 0.00 C ATOM 0 H VAL A 37 6.478 -3.727 -7.998 1.00 0.00 H new ATOM 0 HA VAL A 37 5.876 -6.320 -7.557 1.00 0.00 H new ATOM 0 HB VAL A 37 8.107 -4.690 -6.275 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.319 -6.824 -6.100 1.00 0.00 H new ATOM 0 HG12 VAL A 37 7.829 -6.829 -5.128 1.00 0.00 H new ATOM 0 HG13 VAL A 37 7.877 -7.686 -6.686 1.00 0.00 H new ATOM 0 HG21 VAL A 37 9.449 -5.489 -8.177 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.012 -6.297 -8.847 1.00 0.00 H new ATOM 0 HG23 VAL A 37 8.054 -4.523 -8.713 1.00 0.00 H new ATOM 539 N CYS A 38 6.080 -4.822 -4.600 1.00 0.00 N ATOM 540 CA CYS A 38 5.614 -4.882 -3.220 1.00 0.00 C ATOM 541 C CYS A 38 4.092 -4.967 -3.162 1.00 0.00 C ATOM 542 O CYS A 38 3.527 -5.580 -2.256 1.00 0.00 O ATOM 543 CB CYS A 38 6.097 -3.657 -2.442 1.00 0.00 C ATOM 544 SG CYS A 38 7.790 -3.811 -1.788 1.00 0.00 S ATOM 0 H CYS A 38 6.745 -4.072 -4.788 1.00 0.00 H new ATOM 0 HA CYS A 38 6.028 -5.781 -2.763 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.049 -2.784 -3.093 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.414 -3.474 -1.613 1.00 0.00 H new ATOM 0 HG CYS A 38 8.413 -2.679 -1.926 1.00 0.00 H new ATOM 549 N PHE A 39 3.433 -4.349 -4.137 1.00 0.00 N ATOM 550 CA PHE A 39 1.976 -4.353 -4.197 1.00 0.00 C ATOM 551 C PHE A 39 1.457 -5.699 -4.694 1.00 0.00 C ATOM 552 O PHE A 39 0.356 -6.121 -4.339 1.00 0.00 O ATOM 553 CB PHE A 39 1.479 -3.232 -5.113 1.00 0.00 C ATOM 554 CG PHE A 39 0.093 -3.462 -5.643 1.00 0.00 C ATOM 555 CD1 PHE A 39 -0.938 -3.825 -4.792 1.00 0.00 C ATOM 556 CD2 PHE A 39 -0.179 -3.316 -6.994 1.00 0.00 C ATOM 557 CE1 PHE A 39 -2.215 -4.036 -5.276 1.00 0.00 C ATOM 558 CE2 PHE A 39 -1.454 -3.526 -7.485 1.00 0.00 C ATOM 559 CZ PHE A 39 -2.473 -3.888 -6.625 1.00 0.00 C ATOM 0 H PHE A 39 3.885 -3.839 -4.896 1.00 0.00 H new ATOM 0 HA PHE A 39 1.595 -4.185 -3.190 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.498 -2.290 -4.565 1.00 0.00 H new ATOM 0 HB3 PHE A 39 2.167 -3.127 -5.952 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.741 -3.945 -3.737 1.00 0.00 H new ATOM 0 HD2 PHE A 39 0.614 -3.035 -7.671 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -3.010 -4.316 -4.601 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -1.653 -3.407 -8.540 1.00 0.00 H new ATOM 0 HZ PHE A 39 -3.469 -4.055 -7.007 1.00 0.00 H new ATOM 569 N ARG A 40 2.256 -6.367 -5.519 1.00 0.00 N ATOM 570 CA ARG A 40 1.877 -7.664 -6.067 1.00 0.00 C ATOM 571 C ARG A 40 1.644 -8.678 -4.951 1.00 0.00 C ATOM 572 O ARG A 40 0.527 -9.158 -4.756 1.00 0.00 O ATOM 573 CB ARG A 40 2.961 -8.176 -7.018 1.00 0.00 C ATOM 574 CG ARG A 40 3.113 -7.337 -8.276 1.00 0.00 C ATOM 575 CD ARG A 40 3.858 -8.095 -9.364 1.00 0.00 C ATOM 576 NE ARG A 40 3.004 -9.072 -10.033 1.00 0.00 N ATOM 577 CZ ARG A 40 3.471 -10.122 -10.699 1.00 0.00 C ATOM 578 NH1 ARG A 40 4.778 -10.330 -10.784 1.00 0.00 N ATOM 579 NH2 ARG A 40 2.630 -10.967 -11.282 1.00 0.00 N ATOM 0 H ARG A 40 3.170 -6.032 -5.823 1.00 0.00 H new ATOM 0 HA ARG A 40 0.947 -7.539 -6.621 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.914 -8.200 -6.490 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.728 -9.202 -7.302 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.128 -7.047 -8.642 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.649 -6.418 -8.039 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.245 -7.388 -10.098 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.718 -8.604 -8.928 1.00 0.00 H new ATOM 0 HE ARG A 40 1.994 -8.941 -9.986 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.428 -9.683 -10.337 1.00 0.00 H new ATOM 0 HH12 ARG A 40 5.134 -11.137 -11.296 1.00 0.00 H new ATOM 0 HH21 ARG A 40 1.624 -10.810 -11.219 1.00 0.00 H new ATOM 0 HH22 ARG A 40 2.990 -11.773 -11.793 1.00 0.00 H new ATOM 593 N LYS A 41 2.706 -9.001 -4.221 1.00 0.00 N ATOM 594 CA LYS A 41 2.619 -9.958 -3.123 1.00 0.00 C ATOM 595 C LYS A 41 1.418 -9.656 -2.233 1.00 0.00 C ATOM 596 O LYS A 41 0.712 -10.565 -1.796 1.00 0.00 O ATOM 597 CB LYS A 41 3.903 -9.931 -2.292 1.00 0.00 C ATOM 598 CG LYS A 41 5.158 -10.208 -3.102 1.00 0.00 C ATOM 599 CD LYS A 41 6.415 -9.959 -2.286 1.00 0.00 C ATOM 600 CE LYS A 41 6.818 -11.193 -1.494 1.00 0.00 C ATOM 601 NZ LYS A 41 7.552 -10.837 -0.248 1.00 0.00 N ATOM 0 H LYS A 41 3.638 -8.614 -4.370 1.00 0.00 H new ATOM 0 HA LYS A 41 2.492 -10.953 -3.550 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.997 -8.955 -1.815 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.825 -10.670 -1.494 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.147 -11.241 -3.449 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.167 -9.574 -3.989 1.00 0.00 H new ATOM 0 HD2 LYS A 41 7.230 -9.669 -2.950 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.248 -9.126 -1.604 1.00 0.00 H new ATOM 0 HE2 LYS A 41 5.928 -11.768 -1.239 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.445 -11.834 -2.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.809 -11.705 0.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.415 -10.310 -0.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 6.945 -10.246 0.356 1.00 0.00 H new ATOM 615 N HIS A 42 1.190 -8.373 -1.968 1.00 0.00 N ATOM 616 CA HIS A 42 0.073 -7.951 -1.131 1.00 0.00 C ATOM 617 C HIS A 42 -1.258 -8.209 -1.831 1.00 0.00 C ATOM 618 O HIS A 42 -2.210 -8.693 -1.220 1.00 0.00 O ATOM 619 CB HIS A 42 0.201 -6.468 -0.783 1.00 0.00 C ATOM 620 CG HIS A 42 -1.117 -5.773 -0.631 1.00 0.00 C ATOM 621 ND1 HIS A 42 -1.725 -5.570 0.590 1.00 0.00 N ATOM 622 CD2 HIS A 42 -1.944 -5.231 -1.555 1.00 0.00 C ATOM 623 CE1 HIS A 42 -2.869 -4.934 0.410 1.00 0.00 C ATOM 624 NE2 HIS A 42 -3.025 -4.717 -0.883 1.00 0.00 N ATOM 0 H HIS A 42 1.764 -7.608 -2.321 1.00 0.00 H new ATOM 0 HA HIS A 42 0.099 -8.535 -0.211 1.00 0.00 H new ATOM 0 HB2 HIS A 42 0.764 -6.368 0.145 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.778 -5.969 -1.561 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -1.783 -5.207 -2.623 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.559 -4.642 1.188 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -3.820 -4.244 -1.313 1.00 0.00 H new ATOM 632 N LYS A 43 -1.317 -7.881 -3.118 1.00 0.00 N ATOM 633 CA LYS A 43 -2.530 -8.076 -3.902 1.00 0.00 C ATOM 634 C LYS A 43 -3.188 -9.411 -3.565 1.00 0.00 C ATOM 635 O LYS A 43 -4.392 -9.475 -3.320 1.00 0.00 O ATOM 636 CB LYS A 43 -2.210 -8.017 -5.398 1.00 0.00 C ATOM 637 CG LYS A 43 -3.340 -7.449 -6.240 1.00 0.00 C ATOM 638 CD LYS A 43 -4.502 -8.422 -6.344 1.00 0.00 C ATOM 639 CE LYS A 43 -4.131 -9.647 -7.167 1.00 0.00 C ATOM 640 NZ LYS A 43 -5.335 -10.405 -7.606 1.00 0.00 N ATOM 0 H LYS A 43 -0.538 -7.479 -3.640 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.226 -7.275 -3.653 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -1.317 -7.410 -5.546 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.975 -9.021 -5.751 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -3.686 -6.513 -5.802 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.969 -7.216 -7.238 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.809 -8.733 -5.345 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -5.357 -7.922 -6.799 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -3.558 -9.337 -8.041 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -3.486 -10.299 -6.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.040 -11.232 -8.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.869 -10.722 -6.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -5.938 -9.791 -8.190 1.00 0.00 H new ATOM 654 N GLU A 44 -2.388 -10.473 -3.552 1.00 0.00 N ATOM 655 CA GLU A 44 -2.894 -11.805 -3.244 1.00 0.00 C ATOM 656 C GLU A 44 -3.638 -11.810 -1.912 1.00 0.00 C ATOM 657 O GLU A 44 -4.633 -12.515 -1.748 1.00 0.00 O ATOM 658 CB GLU A 44 -1.744 -12.814 -3.202 1.00 0.00 C ATOM 659 CG GLU A 44 -1.183 -13.040 -1.808 1.00 0.00 C ATOM 660 CD GLU A 44 -0.072 -14.071 -1.786 1.00 0.00 C ATOM 661 OE1 GLU A 44 1.048 -13.745 -2.231 1.00 0.00 O ATOM 662 OE2 GLU A 44 -0.322 -15.204 -1.325 1.00 0.00 O ATOM 0 H GLU A 44 -1.388 -10.437 -3.751 1.00 0.00 H new ATOM 0 HA GLU A 44 -3.592 -12.092 -4.031 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -2.092 -13.766 -3.603 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.943 -12.467 -3.855 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.805 -12.096 -1.415 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.986 -13.363 -1.145 1.00 0.00 H new ATOM 669 N GLN A 45 -3.148 -11.017 -0.964 1.00 0.00 N ATOM 670 CA GLN A 45 -3.765 -10.931 0.354 1.00 0.00 C ATOM 671 C GLN A 45 -4.345 -9.540 0.594 1.00 0.00 C ATOM 672 O GLN A 45 -4.464 -9.094 1.735 1.00 0.00 O ATOM 673 CB GLN A 45 -2.743 -11.265 1.442 1.00 0.00 C ATOM 674 CG GLN A 45 -1.655 -10.215 1.598 1.00 0.00 C ATOM 675 CD GLN A 45 -0.392 -10.772 2.225 1.00 0.00 C ATOM 676 OE1 GLN A 45 -0.049 -11.938 2.026 1.00 0.00 O ATOM 677 NE2 GLN A 45 0.307 -9.940 2.987 1.00 0.00 N ATOM 0 H GLN A 45 -2.326 -10.425 -1.084 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.578 -11.656 0.395 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.262 -11.382 2.393 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -2.280 -12.224 1.212 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -1.417 -9.796 0.620 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -2.031 -9.397 2.212 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -0.015 -8.982 3.124 1.00 0.00 H new ATOM 0 HE22 GLN A 45 1.166 -10.259 3.435 1.00 0.00 H new ATOM 686 N CYS A 46 -4.703 -8.859 -0.490 1.00 0.00 N ATOM 687 CA CYS A 46 -5.269 -7.519 -0.398 1.00 0.00 C ATOM 688 C CYS A 46 -6.732 -7.575 0.034 1.00 0.00 C ATOM 689 O CYS A 46 -7.627 -7.750 -0.790 1.00 0.00 O ATOM 690 CB CYS A 46 -5.152 -6.801 -1.744 1.00 0.00 C ATOM 691 SG CYS A 46 -6.141 -5.275 -1.861 1.00 0.00 S ATOM 0 H CYS A 46 -4.611 -9.214 -1.442 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.707 -6.965 0.353 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.105 -6.557 -1.924 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.461 -7.483 -2.536 1.00 0.00 H new ATOM 0 HG CYS A 46 -5.435 -4.343 -2.429 1.00 0.00 H new