USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=12 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 159:sc= -0.875! USER MOD Set 1.2: A 29 CYS SG : rot -15:sc= -2.71 USER MOD Set 1.3: A 42 HIS : no HE2:sc= -5.25! C(o=-8.8!,f=-9.2!) USER MOD Set 1.4: A 46 CYS SG : rot 73:sc= 0.0495 USER MOD Set 2.1: A 15 CYS SG : rot 157:sc= -1.23! USER MOD Set 2.2: A 18 CYS SG : rot -52:sc= -0.579 USER MOD Set 2.3: A 34 CYS SG : rot -124:sc= 2.31 USER MOD Set 2.4: A 38 CYS SG : rot 136:sc= -0.965! 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 -69:sc= 0.00748 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ -164:sc=-0.00874 (180deg=-0.164) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 143 N VAL A 13 3.641 6.786 7.435 1.00 0.00 N ATOM 144 CA VAL A 13 3.622 5.347 7.200 1.00 0.00 C ATOM 145 C VAL A 13 4.573 4.962 6.073 1.00 0.00 C ATOM 146 O VAL A 13 4.773 5.724 5.127 1.00 0.00 O ATOM 147 CB VAL A 13 2.205 4.853 6.853 1.00 0.00 C ATOM 148 CG1 VAL A 13 1.780 5.370 5.487 1.00 0.00 C ATOM 149 CG2 VAL A 13 2.144 3.334 6.901 1.00 0.00 C ATOM 0 HA VAL A 13 3.948 4.871 8.125 1.00 0.00 H new ATOM 0 HB VAL A 13 1.510 5.245 7.595 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.777 5.011 5.258 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.783 6.460 5.493 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.476 5.010 4.729 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.136 3.002 6.653 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.850 2.919 6.182 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.403 2.991 7.903 1.00 0.00 H new ATOM 159 N VAL A 14 5.159 3.773 6.180 1.00 0.00 N ATOM 160 CA VAL A 14 6.088 3.285 5.168 1.00 0.00 C ATOM 161 C VAL A 14 5.607 1.967 4.570 1.00 0.00 C ATOM 162 O VAL A 14 4.789 1.265 5.164 1.00 0.00 O ATOM 163 CB VAL A 14 7.500 3.086 5.752 1.00 0.00 C ATOM 164 CG1 VAL A 14 8.071 4.412 6.231 1.00 0.00 C ATOM 165 CG2 VAL A 14 7.469 2.069 6.884 1.00 0.00 C ATOM 0 H VAL A 14 5.007 3.130 6.957 1.00 0.00 H new ATOM 0 HA VAL A 14 6.130 4.042 4.385 1.00 0.00 H new ATOM 0 HB VAL A 14 8.149 2.701 4.966 1.00 0.00 H new ATOM 0 HG11 VAL A 14 9.069 4.252 6.640 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.130 5.107 5.393 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.425 4.829 7.003 1.00 0.00 H new ATOM 0 HG21 VAL A 14 8.474 1.940 7.285 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.806 2.423 7.673 1.00 0.00 H new ATOM 0 HG23 VAL A 14 7.105 1.114 6.505 1.00 0.00 H new ATOM 175 N CYS A 15 6.122 1.637 3.391 1.00 0.00 N ATOM 176 CA CYS A 15 5.746 0.403 2.711 1.00 0.00 C ATOM 177 C CYS A 15 5.642 -0.754 3.700 1.00 0.00 C ATOM 178 O CYS A 15 6.603 -1.075 4.400 1.00 0.00 O ATOM 179 CB CYS A 15 6.765 0.066 1.621 1.00 0.00 C ATOM 180 SG CYS A 15 6.205 -1.210 0.448 1.00 0.00 S ATOM 0 H CYS A 15 6.801 2.207 2.886 1.00 0.00 H new ATOM 0 HA CYS A 15 4.769 0.554 2.252 1.00 0.00 H new ATOM 0 HB2 CYS A 15 7.002 0.974 1.067 1.00 0.00 H new ATOM 0 HB3 CYS A 15 7.688 -0.270 2.093 1.00 0.00 H new ATOM 0 HG CYS A 15 6.855 -1.086 -0.671 1.00 0.00 H new ATOM 185 N VAL A 16 4.469 -1.377 3.753 1.00 0.00 N ATOM 186 CA VAL A 16 4.239 -2.498 4.655 1.00 0.00 C ATOM 187 C VAL A 16 4.908 -3.766 4.137 1.00 0.00 C ATOM 188 O VAL A 16 4.660 -4.862 4.642 1.00 0.00 O ATOM 189 CB VAL A 16 2.734 -2.766 4.845 1.00 0.00 C ATOM 190 CG1 VAL A 16 2.050 -1.556 5.463 1.00 0.00 C ATOM 191 CG2 VAL A 16 2.087 -3.136 3.519 1.00 0.00 C ATOM 0 H VAL A 16 3.663 -1.124 3.181 1.00 0.00 H new ATOM 0 HA VAL A 16 4.676 -2.226 5.616 1.00 0.00 H new ATOM 0 HB VAL A 16 2.616 -3.608 5.527 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.988 -1.764 5.590 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.496 -1.342 6.434 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.175 -0.693 4.809 1.00 0.00 H new ATOM 0 HG21 VAL A 16 1.024 -3.322 3.672 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.214 -2.317 2.811 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.559 -4.035 3.122 1.00 0.00 H new ATOM 201 N ILE A 17 5.758 -3.610 3.128 1.00 0.00 N ATOM 202 CA ILE A 17 6.464 -4.743 2.542 1.00 0.00 C ATOM 203 C ILE A 17 7.972 -4.605 2.727 1.00 0.00 C ATOM 204 O ILE A 17 8.624 -5.493 3.277 1.00 0.00 O ATOM 205 CB ILE A 17 6.153 -4.885 1.041 1.00 0.00 C ATOM 206 CG1 ILE A 17 4.641 -4.891 0.809 1.00 0.00 C ATOM 207 CG2 ILE A 17 6.785 -6.154 0.487 1.00 0.00 C ATOM 208 CD1 ILE A 17 3.947 -6.106 1.384 1.00 0.00 C ATOM 0 H ILE A 17 5.975 -2.710 2.699 1.00 0.00 H new ATOM 0 HA ILE A 17 6.116 -5.636 3.062 1.00 0.00 H new ATOM 0 HB ILE A 17 6.578 -4.031 0.514 1.00 0.00 H new ATOM 0 HG12 ILE A 17 4.210 -3.993 1.251 1.00 0.00 H new ATOM 0 HG13 ILE A 17 4.446 -4.844 -0.262 1.00 0.00 H new ATOM 0 HG21 ILE A 17 6.556 -6.241 -0.575 1.00 0.00 H new ATOM 0 HG22 ILE A 17 7.866 -6.112 0.623 1.00 0.00 H new ATOM 0 HG23 ILE A 17 6.386 -7.020 1.016 1.00 0.00 H new ATOM 0 HD11 ILE A 17 2.878 -6.044 1.182 1.00 0.00 H new ATOM 0 HD12 ILE A 17 4.351 -7.008 0.924 1.00 0.00 H new ATOM 0 HD13 ILE A 17 4.112 -6.143 2.461 1.00 0.00 H new ATOM 220 N CYS A 18 8.519 -3.486 2.265 1.00 0.00 N ATOM 221 CA CYS A 18 9.950 -3.230 2.380 1.00 0.00 C ATOM 222 C CYS A 18 10.222 -2.093 3.360 1.00 0.00 C ATOM 223 O CYS A 18 11.356 -1.892 3.796 1.00 0.00 O ATOM 224 CB CYS A 18 10.540 -2.889 1.010 1.00 0.00 C ATOM 225 SG CYS A 18 9.962 -1.303 0.326 1.00 0.00 S ATOM 0 H CYS A 18 7.993 -2.742 1.807 1.00 0.00 H new ATOM 0 HA CYS A 18 10.426 -4.134 2.759 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.627 -2.863 1.090 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.291 -3.687 0.310 1.00 0.00 H new ATOM 0 HG CYS A 18 8.663 -1.271 0.343 1.00 0.00 H new ATOM 230 N LEU A 19 9.174 -1.352 3.704 1.00 0.00 N ATOM 231 CA LEU A 19 9.299 -0.235 4.633 1.00 0.00 C ATOM 232 C LEU A 19 10.174 0.868 4.046 1.00 0.00 C ATOM 233 O LEU A 19 11.157 1.284 4.657 1.00 0.00 O ATOM 234 CB LEU A 19 9.886 -0.714 5.962 1.00 0.00 C ATOM 235 CG LEU A 19 9.105 -1.814 6.683 1.00 0.00 C ATOM 236 CD1 LEU A 19 9.346 -3.161 6.021 1.00 0.00 C ATOM 237 CD2 LEU A 19 9.490 -1.864 8.154 1.00 0.00 C ATOM 0 H LEU A 19 8.228 -1.505 3.353 1.00 0.00 H new ATOM 0 HA LEU A 19 8.303 0.172 4.808 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.898 -1.074 5.780 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.968 0.143 6.630 1.00 0.00 H new ATOM 0 HG LEU A 19 8.042 -1.584 6.614 1.00 0.00 H new ATOM 0 HD11 LEU A 19 8.782 -3.931 6.548 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.020 -3.119 4.982 1.00 0.00 H new ATOM 0 HD13 LEU A 19 10.409 -3.400 6.058 1.00 0.00 H new ATOM 0 HD21 LEU A 19 8.925 -2.652 8.651 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.557 -2.070 8.244 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.265 -0.906 8.622 1.00 0.00 H new ATOM 249 N GLU A 20 9.809 1.336 2.856 1.00 0.00 N ATOM 250 CA GLU A 20 10.561 2.391 2.188 1.00 0.00 C ATOM 251 C GLU A 20 9.625 3.474 1.657 1.00 0.00 C ATOM 252 O GLU A 20 8.445 3.225 1.412 1.00 0.00 O ATOM 253 CB GLU A 20 11.388 1.809 1.039 1.00 0.00 C ATOM 254 CG GLU A 20 12.430 0.800 1.490 1.00 0.00 C ATOM 255 CD GLU A 20 13.646 0.773 0.585 1.00 0.00 C ATOM 256 OE1 GLU A 20 13.951 1.815 -0.032 1.00 0.00 O ATOM 257 OE2 GLU A 20 14.293 -0.292 0.494 1.00 0.00 O ATOM 0 H GLU A 20 8.998 1.001 2.336 1.00 0.00 H new ATOM 0 HA GLU A 20 11.233 2.841 2.919 1.00 0.00 H new ATOM 0 HB2 GLU A 20 10.717 1.331 0.325 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.886 2.623 0.513 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.744 1.037 2.507 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.981 -0.193 1.518 1.00 0.00 H new ATOM 264 N LYS A 21 10.161 4.677 1.484 1.00 0.00 N ATOM 265 CA LYS A 21 9.377 5.800 0.982 1.00 0.00 C ATOM 266 C LYS A 21 8.371 5.335 -0.066 1.00 0.00 C ATOM 267 O LYS A 21 8.699 5.157 -1.240 1.00 0.00 O ATOM 268 CB LYS A 21 10.298 6.865 0.384 1.00 0.00 C ATOM 269 CG LYS A 21 10.823 7.859 1.406 1.00 0.00 C ATOM 270 CD LYS A 21 12.031 8.614 0.880 1.00 0.00 C ATOM 271 CE LYS A 21 12.771 9.332 1.998 1.00 0.00 C ATOM 272 NZ LYS A 21 12.248 10.710 2.214 1.00 0.00 N ATOM 0 H LYS A 21 11.136 4.900 1.684 1.00 0.00 H new ATOM 0 HA LYS A 21 8.829 6.232 1.820 1.00 0.00 H new ATOM 0 HB2 LYS A 21 11.142 6.373 -0.099 1.00 0.00 H new ATOM 0 HB3 LYS A 21 9.757 7.406 -0.392 1.00 0.00 H new ATOM 0 HG2 LYS A 21 10.035 8.566 1.665 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.092 7.333 2.322 1.00 0.00 H new ATOM 0 HD2 LYS A 21 12.707 7.919 0.383 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.711 9.338 0.131 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.678 8.760 2.921 1.00 0.00 H new ATOM 0 HE3 LYS A 21 13.833 9.380 1.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.778 11.166 2.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 12.359 11.264 1.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.241 10.663 2.468 1.00 0.00 H new ATOM 286 N PRO A 22 7.116 5.135 0.363 1.00 0.00 N ATOM 287 CA PRO A 22 6.037 4.690 -0.524 1.00 0.00 C ATOM 288 C PRO A 22 5.627 5.767 -1.522 1.00 0.00 C ATOM 289 O PRO A 22 5.126 6.825 -1.140 1.00 0.00 O ATOM 290 CB PRO A 22 4.887 4.390 0.441 1.00 0.00 C ATOM 291 CG PRO A 22 5.158 5.243 1.631 1.00 0.00 C ATOM 292 CD PRO A 22 6.655 5.327 1.748 1.00 0.00 C ATOM 0 HA PRO A 22 6.335 3.836 -1.133 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.922 4.630 -0.006 1.00 0.00 H new ATOM 0 HB3 PRO A 22 4.861 3.334 0.709 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.720 6.234 1.509 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.720 4.809 2.530 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.974 6.290 2.148 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.050 4.559 2.413 1.00 0.00 H new ATOM 300 N LYS A 23 5.843 5.492 -2.804 1.00 0.00 N ATOM 301 CA LYS A 23 5.494 6.436 -3.859 1.00 0.00 C ATOM 302 C LYS A 23 3.987 6.461 -4.091 1.00 0.00 C ATOM 303 O LYS A 23 3.399 7.522 -4.302 1.00 0.00 O ATOM 304 CB LYS A 23 6.215 6.068 -5.159 1.00 0.00 C ATOM 305 CG LYS A 23 7.663 6.524 -5.201 1.00 0.00 C ATOM 306 CD LYS A 23 8.233 6.440 -6.607 1.00 0.00 C ATOM 307 CE LYS A 23 9.729 6.168 -6.587 1.00 0.00 C ATOM 308 NZ LYS A 23 10.027 4.719 -6.416 1.00 0.00 N ATOM 0 H LYS A 23 6.258 4.622 -3.138 1.00 0.00 H new ATOM 0 HA LYS A 23 5.811 7.430 -3.543 1.00 0.00 H new ATOM 0 HB2 LYS A 23 6.179 4.987 -5.291 1.00 0.00 H new ATOM 0 HB3 LYS A 23 5.679 6.509 -5.999 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.733 7.550 -4.840 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.259 5.908 -4.528 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.726 5.649 -7.160 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.039 7.373 -7.136 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.175 6.523 -7.516 1.00 0.00 H new ATOM 0 HE3 LYS A 23 10.190 6.732 -5.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.057 4.575 -6.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.623 4.385 -5.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.609 4.183 -7.203 1.00 0.00 H new ATOM 322 N TYR A 24 3.367 5.287 -4.049 1.00 0.00 N ATOM 323 CA TYR A 24 1.928 5.175 -4.255 1.00 0.00 C ATOM 324 C TYR A 24 1.297 4.261 -3.209 1.00 0.00 C ATOM 325 O TYR A 24 1.995 3.658 -2.394 1.00 0.00 O ATOM 326 CB TYR A 24 1.633 4.641 -5.658 1.00 0.00 C ATOM 327 CG TYR A 24 2.673 5.028 -6.685 1.00 0.00 C ATOM 328 CD1 TYR A 24 3.859 4.313 -6.804 1.00 0.00 C ATOM 329 CD2 TYR A 24 2.472 6.109 -7.534 1.00 0.00 C ATOM 330 CE1 TYR A 24 4.813 4.663 -7.740 1.00 0.00 C ATOM 331 CE2 TYR A 24 3.420 6.465 -8.474 1.00 0.00 C ATOM 332 CZ TYR A 24 4.589 5.739 -8.572 1.00 0.00 C ATOM 333 OH TYR A 24 5.536 6.092 -9.506 1.00 0.00 O ATOM 0 H TYR A 24 3.838 4.400 -3.874 1.00 0.00 H new ATOM 0 HA TYR A 24 1.494 6.169 -4.152 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.563 3.554 -5.616 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.660 5.011 -5.981 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.038 3.469 -6.154 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.559 6.681 -7.458 1.00 0.00 H new ATOM 0 HE1 TYR A 24 5.729 4.097 -7.819 1.00 0.00 H new ATOM 0 HE2 TYR A 24 3.247 7.307 -9.128 1.00 0.00 H new ATOM 0 HH TYR A 24 5.222 6.871 -10.012 1.00 0.00 H new ATOM 343 N ARG A 25 -0.028 4.165 -3.239 1.00 0.00 N ATOM 344 CA ARG A 25 -0.755 3.326 -2.293 1.00 0.00 C ATOM 345 C ARG A 25 -1.805 2.483 -3.010 1.00 0.00 C ATOM 346 O ARG A 25 -2.233 2.813 -4.116 1.00 0.00 O ATOM 347 CB ARG A 25 -1.423 4.190 -1.222 1.00 0.00 C ATOM 348 CG ARG A 25 -0.515 4.513 -0.046 1.00 0.00 C ATOM 349 CD ARG A 25 -1.261 5.267 1.043 1.00 0.00 C ATOM 350 NE ARG A 25 -0.356 5.808 2.053 1.00 0.00 N ATOM 351 CZ ARG A 25 0.329 6.936 1.898 1.00 0.00 C ATOM 352 NH1 ARG A 25 0.210 7.639 0.780 1.00 0.00 N ATOM 353 NH2 ARG A 25 1.133 7.363 2.863 1.00 0.00 N ATOM 0 H ARG A 25 -0.620 4.657 -3.908 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.040 2.656 -1.816 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.760 5.122 -1.677 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.311 3.676 -0.854 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.106 3.589 0.364 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.330 5.110 -0.390 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -1.832 6.080 0.595 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.979 4.599 1.520 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.243 5.292 2.925 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.408 7.314 0.037 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.737 8.505 0.663 1.00 0.00 H new ATOM 0 HH21 ARG A 25 1.226 6.825 3.725 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.658 8.229 2.743 1.00 0.00 H new ATOM 367 N CYS A 26 -2.216 1.392 -2.373 1.00 0.00 N ATOM 368 CA CYS A 26 -3.215 0.500 -2.948 1.00 0.00 C ATOM 369 C CYS A 26 -4.569 1.196 -3.055 1.00 0.00 C ATOM 370 O CYS A 26 -5.106 1.716 -2.077 1.00 0.00 O ATOM 371 CB CYS A 26 -3.346 -0.768 -2.101 1.00 0.00 C ATOM 372 SG CYS A 26 -4.620 -1.928 -2.692 1.00 0.00 S ATOM 0 H CYS A 26 -1.872 1.104 -1.457 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.887 0.226 -3.951 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.384 -1.280 -2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.576 -0.484 -1.074 1.00 0.00 H new ATOM 0 HG CYS A 26 -4.371 -3.118 -2.231 1.00 0.00 H new ATOM 377 N PRO A 27 -5.135 1.206 -4.271 1.00 0.00 N ATOM 378 CA PRO A 27 -6.433 1.834 -4.535 1.00 0.00 C ATOM 379 C PRO A 27 -7.587 1.069 -3.897 1.00 0.00 C ATOM 380 O PRO A 27 -8.754 1.353 -4.162 1.00 0.00 O ATOM 381 CB PRO A 27 -6.543 1.792 -6.061 1.00 0.00 C ATOM 382 CG PRO A 27 -5.681 0.649 -6.473 1.00 0.00 C ATOM 383 CD PRO A 27 -4.551 0.605 -5.482 1.00 0.00 C ATOM 0 HA PRO A 27 -6.492 2.839 -4.117 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.575 1.644 -6.379 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -6.202 2.726 -6.508 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -6.242 -0.285 -6.467 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.306 0.789 -7.487 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -4.214 -0.416 -5.302 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -3.686 1.168 -5.833 1.00 0.00 H new ATOM 391 N ALA A 28 -7.253 0.097 -3.054 1.00 0.00 N ATOM 392 CA ALA A 28 -8.262 -0.707 -2.376 1.00 0.00 C ATOM 393 C ALA A 28 -8.243 -0.457 -0.872 1.00 0.00 C ATOM 394 O ALA A 28 -9.118 0.222 -0.334 1.00 0.00 O ATOM 395 CB ALA A 28 -8.045 -2.184 -2.671 1.00 0.00 C ATOM 0 H ALA A 28 -6.291 -0.152 -2.824 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.241 -0.412 -2.754 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.806 -2.773 -2.158 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -8.117 -2.355 -3.745 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -7.057 -2.484 -2.321 1.00 0.00 H new ATOM 401 N CYS A 29 -7.241 -1.012 -0.197 1.00 0.00 N ATOM 402 CA CYS A 29 -7.109 -0.851 1.245 1.00 0.00 C ATOM 403 C CYS A 29 -6.381 0.447 1.583 1.00 0.00 C ATOM 404 O CYS A 29 -6.467 0.945 2.706 1.00 0.00 O ATOM 405 CB CYS A 29 -6.358 -2.041 1.846 1.00 0.00 C ATOM 406 SG CYS A 29 -4.920 -2.583 0.867 1.00 0.00 S ATOM 0 H CYS A 29 -6.509 -1.577 -0.627 1.00 0.00 H new ATOM 0 HA CYS A 29 -8.110 -0.808 1.674 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -6.023 -1.777 2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -7.049 -2.878 1.951 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.981 -2.058 -0.321 1.00 0.00 H new ATOM 411 N ARG A 30 -5.664 0.989 0.604 1.00 0.00 N ATOM 412 CA ARG A 30 -4.920 2.228 0.797 1.00 0.00 C ATOM 413 C ARG A 30 -3.672 1.986 1.641 1.00 0.00 C ATOM 414 O ARG A 30 -3.468 2.635 2.667 1.00 0.00 O ATOM 415 CB ARG A 30 -5.805 3.280 1.467 1.00 0.00 C ATOM 416 CG ARG A 30 -7.191 3.391 0.852 1.00 0.00 C ATOM 417 CD ARG A 30 -7.221 4.412 -0.274 1.00 0.00 C ATOM 418 NE ARG A 30 -7.358 5.777 0.228 1.00 0.00 N ATOM 419 CZ ARG A 30 -6.943 6.850 -0.437 1.00 0.00 C ATOM 420 NH1 ARG A 30 -6.368 6.717 -1.624 1.00 0.00 N ATOM 421 NH2 ARG A 30 -7.104 8.058 0.086 1.00 0.00 N ATOM 0 H ARG A 30 -5.583 0.590 -0.331 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.611 2.593 -0.182 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.905 3.038 2.525 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.311 4.250 1.407 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.500 2.418 0.470 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -7.910 3.675 1.621 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.306 4.332 -0.861 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -8.050 4.188 -0.945 1.00 0.00 H new ATOM 0 HE ARG A 30 -7.796 5.914 1.139 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.243 5.789 -2.029 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -6.050 7.542 -2.132 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.546 8.164 0.999 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -6.785 8.881 -0.425 1.00 0.00 H new ATOM 435 N VAL A 31 -2.839 1.048 1.201 1.00 0.00 N ATOM 436 CA VAL A 31 -1.610 0.721 1.915 1.00 0.00 C ATOM 437 C VAL A 31 -0.390 1.287 1.196 1.00 0.00 C ATOM 438 O VAL A 31 -0.378 1.450 -0.024 1.00 0.00 O ATOM 439 CB VAL A 31 -1.440 -0.801 2.071 1.00 0.00 C ATOM 440 CG1 VAL A 31 -2.509 -1.366 2.994 1.00 0.00 C ATOM 441 CG2 VAL A 31 -1.483 -1.484 0.712 1.00 0.00 C ATOM 0 H VAL A 31 -2.993 0.501 0.354 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.688 1.173 2.904 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.466 -0.996 2.520 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -2.373 -2.443 3.092 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.426 -0.899 3.975 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.495 -1.162 2.577 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -1.361 -2.559 0.841 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.441 -1.282 0.234 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.677 -1.100 0.086 1.00 0.00 H new ATOM 451 N PRO A 32 0.663 1.593 1.969 1.00 0.00 N ATOM 452 CA PRO A 32 1.909 2.144 1.427 1.00 0.00 C ATOM 453 C PRO A 32 2.685 1.122 0.605 1.00 0.00 C ATOM 454 O PRO A 32 3.001 0.033 1.087 1.00 0.00 O ATOM 455 CB PRO A 32 2.698 2.534 2.680 1.00 0.00 C ATOM 456 CG PRO A 32 2.170 1.644 3.752 1.00 0.00 C ATOM 457 CD PRO A 32 0.718 1.424 3.431 1.00 0.00 C ATOM 0 HA PRO A 32 1.726 2.975 0.746 1.00 0.00 H new ATOM 0 HB2 PRO A 32 3.768 2.388 2.535 1.00 0.00 H new ATOM 0 HB3 PRO A 32 2.551 3.585 2.930 1.00 0.00 H new ATOM 0 HG2 PRO A 32 2.712 0.698 3.776 1.00 0.00 H new ATOM 0 HG3 PRO A 32 2.287 2.104 4.733 1.00 0.00 H new ATOM 0 HD2 PRO A 32 0.385 0.431 3.734 1.00 0.00 H new ATOM 0 HD3 PRO A 32 0.080 2.144 3.943 1.00 0.00 H new ATOM 465 N TYR A 33 2.991 1.478 -0.638 1.00 0.00 N ATOM 466 CA TYR A 33 3.730 0.590 -1.528 1.00 0.00 C ATOM 467 C TYR A 33 4.595 1.388 -2.498 1.00 0.00 C ATOM 468 O TYR A 33 4.105 2.269 -3.206 1.00 0.00 O ATOM 469 CB TYR A 33 2.764 -0.305 -2.306 1.00 0.00 C ATOM 470 CG TYR A 33 2.396 0.240 -3.667 1.00 0.00 C ATOM 471 CD1 TYR A 33 3.345 0.341 -4.677 1.00 0.00 C ATOM 472 CD2 TYR A 33 1.099 0.655 -3.944 1.00 0.00 C ATOM 473 CE1 TYR A 33 3.013 0.839 -5.922 1.00 0.00 C ATOM 474 CE2 TYR A 33 0.758 1.153 -5.186 1.00 0.00 C ATOM 475 CZ TYR A 33 1.718 1.244 -6.172 1.00 0.00 C ATOM 476 OH TYR A 33 1.383 1.740 -7.411 1.00 0.00 O ATOM 0 H TYR A 33 2.739 2.375 -1.052 1.00 0.00 H new ATOM 0 HA TYR A 33 4.382 -0.035 -0.918 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.213 -1.290 -2.428 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.855 -0.440 -1.720 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.360 0.025 -4.485 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.344 0.587 -3.174 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.763 0.911 -6.696 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.255 1.470 -5.384 1.00 0.00 H new ATOM 0 HH TYR A 33 1.813 2.611 -7.542 1.00 0.00 H new ATOM 486 N CYS A 34 5.885 1.074 -2.526 1.00 0.00 N ATOM 487 CA CYS A 34 6.821 1.759 -3.409 1.00 0.00 C ATOM 488 C CYS A 34 6.485 1.491 -4.873 1.00 0.00 C ATOM 489 O CYS A 34 6.006 2.376 -5.583 1.00 0.00 O ATOM 490 CB CYS A 34 8.254 1.312 -3.114 1.00 0.00 C ATOM 491 SG CYS A 34 8.420 -0.467 -2.761 1.00 0.00 S ATOM 0 H CYS A 34 6.307 0.348 -1.946 1.00 0.00 H new ATOM 0 HA CYS A 34 6.736 2.830 -3.225 1.00 0.00 H new ATOM 0 HB2 CYS A 34 8.884 1.563 -3.967 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.631 1.877 -2.262 1.00 0.00 H new ATOM 0 HG CYS A 34 8.998 -0.628 -1.608 1.00 0.00 H new ATOM 496 N SER A 35 6.738 0.264 -5.318 1.00 0.00 N ATOM 497 CA SER A 35 6.466 -0.120 -6.697 1.00 0.00 C ATOM 498 C SER A 35 5.420 -1.230 -6.756 1.00 0.00 C ATOM 499 O SER A 35 4.927 -1.689 -5.725 1.00 0.00 O ATOM 500 CB SER A 35 7.753 -0.580 -7.385 1.00 0.00 C ATOM 501 OG SER A 35 7.741 -0.249 -8.763 1.00 0.00 O ATOM 0 H SER A 35 7.131 -0.481 -4.743 1.00 0.00 H new ATOM 0 HA SER A 35 6.075 0.753 -7.220 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.613 -0.114 -6.903 1.00 0.00 H new ATOM 0 HB3 SER A 35 7.867 -1.658 -7.268 1.00 0.00 H new ATOM 0 HG SER A 35 8.575 -0.552 -9.179 1.00 0.00 H new ATOM 507 N VAL A 36 5.087 -1.657 -7.970 1.00 0.00 N ATOM 508 CA VAL A 36 4.101 -2.714 -8.164 1.00 0.00 C ATOM 509 C VAL A 36 4.569 -4.023 -7.540 1.00 0.00 C ATOM 510 O VAL A 36 3.760 -4.822 -7.067 1.00 0.00 O ATOM 511 CB VAL A 36 3.814 -2.945 -9.660 1.00 0.00 C ATOM 512 CG1 VAL A 36 2.800 -4.064 -9.842 1.00 0.00 C ATOM 513 CG2 VAL A 36 3.326 -1.660 -10.312 1.00 0.00 C ATOM 0 H VAL A 36 5.485 -1.288 -8.833 1.00 0.00 H new ATOM 0 HA VAL A 36 3.185 -2.387 -7.672 1.00 0.00 H new ATOM 0 HB VAL A 36 4.741 -3.245 -10.149 1.00 0.00 H new ATOM 0 HG11 VAL A 36 2.610 -4.213 -10.905 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.193 -4.985 -9.411 1.00 0.00 H new ATOM 0 HG13 VAL A 36 1.870 -3.797 -9.341 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.128 -1.841 -11.369 1.00 0.00 H new ATOM 0 HG22 VAL A 36 2.410 -1.329 -9.823 1.00 0.00 H new ATOM 0 HG23 VAL A 36 4.090 -0.889 -10.213 1.00 0.00 H new ATOM 523 N VAL A 37 5.881 -4.238 -7.540 1.00 0.00 N ATOM 524 CA VAL A 37 6.457 -5.450 -6.972 1.00 0.00 C ATOM 525 C VAL A 37 5.920 -5.709 -5.569 1.00 0.00 C ATOM 526 O VAL A 37 5.390 -6.783 -5.283 1.00 0.00 O ATOM 527 CB VAL A 37 7.994 -5.367 -6.913 1.00 0.00 C ATOM 528 CG1 VAL A 37 8.572 -6.609 -6.254 1.00 0.00 C ATOM 529 CG2 VAL A 37 8.570 -5.177 -8.309 1.00 0.00 C ATOM 0 H VAL A 37 6.565 -3.588 -7.927 1.00 0.00 H new ATOM 0 HA VAL A 37 6.169 -6.273 -7.626 1.00 0.00 H new ATOM 0 HB VAL A 37 8.271 -4.503 -6.309 1.00 0.00 H new ATOM 0 HG11 VAL A 37 9.659 -6.531 -6.222 1.00 0.00 H new ATOM 0 HG12 VAL A 37 8.184 -6.696 -5.239 1.00 0.00 H new ATOM 0 HG13 VAL A 37 8.288 -7.491 -6.828 1.00 0.00 H new ATOM 0 HG21 VAL A 37 9.657 -5.120 -8.250 1.00 0.00 H new ATOM 0 HG22 VAL A 37 8.285 -6.020 -8.938 1.00 0.00 H new ATOM 0 HG23 VAL A 37 8.182 -4.254 -8.740 1.00 0.00 H new ATOM 539 N CYS A 38 6.059 -4.717 -4.695 1.00 0.00 N ATOM 540 CA CYS A 38 5.588 -4.836 -3.321 1.00 0.00 C ATOM 541 C CYS A 38 4.069 -4.969 -3.276 1.00 0.00 C ATOM 542 O CYS A 38 3.520 -5.652 -2.411 1.00 0.00 O ATOM 543 CB CYS A 38 6.029 -3.621 -2.502 1.00 0.00 C ATOM 544 SG CYS A 38 7.691 -3.779 -1.773 1.00 0.00 S ATOM 0 H CYS A 38 6.495 -3.821 -4.915 1.00 0.00 H new ATOM 0 HA CYS A 38 6.027 -5.736 -2.890 1.00 0.00 H new ATOM 0 HB2 CYS A 38 6.007 -2.738 -3.141 1.00 0.00 H new ATOM 0 HB3 CYS A 38 5.307 -3.454 -1.702 1.00 0.00 H new ATOM 0 HG CYS A 38 8.346 -2.669 -1.941 1.00 0.00 H new ATOM 549 N PHE A 39 3.395 -4.313 -4.215 1.00 0.00 N ATOM 550 CA PHE A 39 1.939 -4.357 -4.283 1.00 0.00 C ATOM 551 C PHE A 39 1.456 -5.739 -4.712 1.00 0.00 C ATOM 552 O PHE A 39 0.391 -6.194 -4.294 1.00 0.00 O ATOM 553 CB PHE A 39 1.421 -3.298 -5.258 1.00 0.00 C ATOM 554 CG PHE A 39 -0.025 -3.475 -5.623 1.00 0.00 C ATOM 555 CD1 PHE A 39 -1.018 -3.320 -4.669 1.00 0.00 C ATOM 556 CD2 PHE A 39 -0.392 -3.799 -6.919 1.00 0.00 C ATOM 557 CE1 PHE A 39 -2.350 -3.482 -5.001 1.00 0.00 C ATOM 558 CE2 PHE A 39 -1.722 -3.962 -7.257 1.00 0.00 C ATOM 559 CZ PHE A 39 -2.702 -3.804 -6.297 1.00 0.00 C ATOM 0 H PHE A 39 3.834 -3.745 -4.939 1.00 0.00 H new ATOM 0 HA PHE A 39 1.547 -4.148 -3.288 1.00 0.00 H new ATOM 0 HB2 PHE A 39 1.558 -2.311 -4.816 1.00 0.00 H new ATOM 0 HB3 PHE A 39 2.023 -3.327 -6.166 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -0.748 -3.070 -3.654 1.00 0.00 H new ATOM 0 HD2 PHE A 39 0.370 -3.926 -7.674 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -3.114 -3.357 -4.248 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -1.995 -4.213 -8.271 1.00 0.00 H new ATOM 0 HZ PHE A 39 -3.742 -3.932 -6.559 1.00 0.00 H new ATOM 569 N ARG A 40 2.248 -6.403 -5.548 1.00 0.00 N ATOM 570 CA ARG A 40 1.901 -7.732 -6.036 1.00 0.00 C ATOM 571 C ARG A 40 1.694 -8.700 -4.874 1.00 0.00 C ATOM 572 O ARG A 40 0.592 -9.209 -4.664 1.00 0.00 O ATOM 573 CB ARG A 40 2.996 -8.260 -6.964 1.00 0.00 C ATOM 574 CG ARG A 40 3.007 -7.597 -8.331 1.00 0.00 C ATOM 575 CD ARG A 40 3.563 -8.528 -9.398 1.00 0.00 C ATOM 576 NE ARG A 40 2.522 -9.361 -9.993 1.00 0.00 N ATOM 577 CZ ARG A 40 1.758 -8.970 -11.007 1.00 0.00 C ATOM 578 NH1 ARG A 40 1.919 -7.765 -11.536 1.00 0.00 N ATOM 579 NH2 ARG A 40 0.832 -9.786 -11.495 1.00 0.00 N ATOM 0 H ARG A 40 3.134 -6.042 -5.901 1.00 0.00 H new ATOM 0 HA ARG A 40 0.968 -7.655 -6.594 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.966 -8.111 -6.489 1.00 0.00 H new ATOM 0 HB3 ARG A 40 2.865 -9.335 -7.092 1.00 0.00 H new ATOM 0 HG2 ARG A 40 1.994 -7.298 -8.600 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.607 -6.688 -8.291 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.046 -7.939 -10.178 1.00 0.00 H new ATOM 0 HD3 ARG A 40 4.331 -9.165 -8.959 1.00 0.00 H new ATOM 0 HE ARG A 40 2.373 -10.294 -9.609 1.00 0.00 H new ATOM 0 HH11 ARG A 40 2.631 -7.136 -11.164 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.331 -7.467 -12.315 1.00 0.00 H new ATOM 0 HH21 ARG A 40 0.706 -10.714 -11.091 1.00 0.00 H new ATOM 0 HH22 ARG A 40 0.246 -9.485 -12.274 1.00 0.00 H new ATOM 593 N LYS A 41 2.760 -8.951 -4.122 1.00 0.00 N ATOM 594 CA LYS A 41 2.697 -9.856 -2.981 1.00 0.00 C ATOM 595 C LYS A 41 1.517 -9.513 -2.078 1.00 0.00 C ATOM 596 O LYS A 41 0.912 -10.394 -1.467 1.00 0.00 O ATOM 597 CB LYS A 41 4.000 -9.794 -2.181 1.00 0.00 C ATOM 598 CG LYS A 41 5.238 -10.082 -3.012 1.00 0.00 C ATOM 599 CD LYS A 41 6.471 -9.416 -2.425 1.00 0.00 C ATOM 600 CE LYS A 41 7.750 -10.082 -2.910 1.00 0.00 C ATOM 601 NZ LYS A 41 7.946 -11.422 -2.291 1.00 0.00 N ATOM 0 H LYS A 41 3.679 -8.540 -4.283 1.00 0.00 H new ATOM 0 HA LYS A 41 2.559 -10.868 -3.360 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.095 -8.805 -1.734 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.948 -10.511 -1.362 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.397 -11.159 -3.068 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.083 -9.729 -4.032 1.00 0.00 H new ATOM 0 HD2 LYS A 41 6.482 -8.361 -2.700 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.427 -9.461 -1.337 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.718 -10.184 -3.995 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.603 -9.445 -2.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.932 -11.725 -2.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 7.734 -11.369 -1.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.309 -12.109 -2.742 1.00 0.00 H new ATOM 615 N HIS A 42 1.193 -8.226 -2.000 1.00 0.00 N ATOM 616 CA HIS A 42 0.083 -7.766 -1.173 1.00 0.00 C ATOM 617 C HIS A 42 -1.255 -8.175 -1.782 1.00 0.00 C ATOM 618 O HIS A 42 -2.015 -8.937 -1.184 1.00 0.00 O ATOM 619 CB HIS A 42 0.138 -6.247 -1.007 1.00 0.00 C ATOM 620 CG HIS A 42 -1.211 -5.612 -0.858 1.00 0.00 C ATOM 621 ND1 HIS A 42 -1.965 -5.708 0.292 1.00 0.00 N ATOM 622 CD2 HIS A 42 -1.938 -4.866 -1.722 1.00 0.00 C ATOM 623 CE1 HIS A 42 -3.099 -5.051 0.129 1.00 0.00 C ATOM 624 NE2 HIS A 42 -3.108 -4.530 -1.085 1.00 0.00 N ATOM 0 H HIS A 42 1.683 -7.484 -2.499 1.00 0.00 H new ATOM 0 HA HIS A 42 0.174 -8.235 -0.193 1.00 0.00 H new ATOM 0 HB2 HIS A 42 0.742 -6.007 -0.132 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.641 -5.813 -1.871 1.00 0.00 H new ATOM 0 HD1 HIS A 42 -1.690 -6.208 1.137 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -1.652 -4.587 -2.725 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -3.885 -4.956 0.863 1.00 0.00 H new ATOM 632 N LYS A 43 -1.537 -7.664 -2.976 1.00 0.00 N ATOM 633 CA LYS A 43 -2.782 -7.975 -3.668 1.00 0.00 C ATOM 634 C LYS A 43 -3.199 -9.420 -3.413 1.00 0.00 C ATOM 635 O LYS A 43 -4.376 -9.708 -3.201 1.00 0.00 O ATOM 636 CB LYS A 43 -2.628 -7.736 -5.171 1.00 0.00 C ATOM 637 CG LYS A 43 -3.926 -7.879 -5.946 1.00 0.00 C ATOM 638 CD LYS A 43 -3.966 -6.947 -7.145 1.00 0.00 C ATOM 639 CE LYS A 43 -5.039 -7.362 -8.139 1.00 0.00 C ATOM 640 NZ LYS A 43 -5.155 -6.397 -9.267 1.00 0.00 N ATOM 0 H LYS A 43 -0.919 -7.032 -3.485 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.559 -7.316 -3.279 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -2.227 -6.735 -5.332 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -1.897 -8.440 -5.569 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -4.039 -8.910 -6.282 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -4.769 -7.664 -5.289 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -4.155 -5.928 -6.808 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -2.994 -6.945 -7.638 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -4.807 -8.352 -8.531 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -5.998 -7.439 -7.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.897 -6.716 -9.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.401 -5.457 -8.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -4.248 -6.343 -9.772 1.00 0.00 H new ATOM 654 N GLU A 44 -2.225 -10.325 -3.433 1.00 0.00 N ATOM 655 CA GLU A 44 -2.492 -11.740 -3.204 1.00 0.00 C ATOM 656 C GLU A 44 -3.540 -11.925 -2.110 1.00 0.00 C ATOM 657 O GLU A 44 -4.486 -12.696 -2.267 1.00 0.00 O ATOM 658 CB GLU A 44 -1.203 -12.470 -2.820 1.00 0.00 C ATOM 659 CG GLU A 44 -0.193 -12.558 -3.952 1.00 0.00 C ATOM 660 CD GLU A 44 1.096 -13.237 -3.532 1.00 0.00 C ATOM 661 OE1 GLU A 44 1.617 -12.903 -2.448 1.00 0.00 O ATOM 662 OE2 GLU A 44 1.583 -14.103 -4.289 1.00 0.00 O ATOM 0 H GLU A 44 -1.244 -10.103 -3.605 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.879 -12.165 -4.130 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.744 -11.959 -1.974 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -1.451 -13.478 -2.487 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.633 -13.106 -4.785 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.030 -11.554 -4.313 1.00 0.00 H new ATOM 669 N GLN A 45 -3.361 -11.213 -1.002 1.00 0.00 N ATOM 670 CA GLN A 45 -4.290 -11.300 0.119 1.00 0.00 C ATOM 671 C GLN A 45 -4.830 -9.922 0.486 1.00 0.00 C ATOM 672 O GLN A 45 -5.202 -9.675 1.634 1.00 0.00 O ATOM 673 CB GLN A 45 -3.602 -11.931 1.331 1.00 0.00 C ATOM 674 CG GLN A 45 -2.987 -13.290 1.042 1.00 0.00 C ATOM 675 CD GLN A 45 -2.444 -13.962 2.288 1.00 0.00 C ATOM 676 OE1 GLN A 45 -1.572 -13.421 2.969 1.00 0.00 O ATOM 677 NE2 GLN A 45 -2.958 -15.148 2.593 1.00 0.00 N ATOM 0 H GLN A 45 -2.582 -10.570 -0.856 1.00 0.00 H new ATOM 0 HA GLN A 45 -5.127 -11.929 -0.183 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -2.823 -11.257 1.688 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.328 -12.034 2.138 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.738 -13.934 0.584 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -2.182 -13.173 0.317 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -3.679 -15.559 2.000 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -2.632 -15.648 3.420 1.00 0.00 H new ATOM 686 N CYS A 46 -4.870 -9.026 -0.495 1.00 0.00 N ATOM 687 CA CYS A 46 -5.364 -7.672 -0.276 1.00 0.00 C ATOM 688 C CYS A 46 -6.832 -7.689 0.139 1.00 0.00 C ATOM 689 O CYS A 46 -7.711 -8.000 -0.663 1.00 0.00 O ATOM 690 CB CYS A 46 -5.190 -6.833 -1.543 1.00 0.00 C ATOM 691 SG CYS A 46 -6.270 -5.368 -1.618 1.00 0.00 S ATOM 0 H CYS A 46 -4.566 -9.214 -1.450 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.782 -7.225 0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.151 -6.510 -1.612 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -5.387 -7.461 -2.412 1.00 0.00 H new ATOM 0 HG CYS A 46 -5.838 -4.467 -0.786 1.00 0.00 H new