USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 256 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 34 ASN : amide:sc= -2.53! K(o=-6.6!,f=-0.52) USER MOD Set 1.2: A 37 GLN : amide:sc= -4.02! K(o=-6.6!,f=-0.52) USER MOD Single : A 11 SER OG : rot -23:sc= 0.814 USER MOD Single : A 13 ASN : amide:sc= -4.33! K(o=-4.3!,f=-0.37) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ -172:sc= -1.3 (180deg=-1.38) USER MOD Single : A 21 THR OG1 : rot -51:sc= -0.467 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 154:sc= -0.0813 (180deg=-0.566) USER MOD Single : A 42 LYS NZ :NH3+ -176:sc= 0.0904 (180deg=0.0786) USER MOD ----------------------------------------------------------------- ATOM 136 N ASP A 8 -2.528 5.938 1.861 1.00 0.00 N ATOM 137 CA ASP A 8 -1.945 4.784 2.523 1.00 0.00 C ATOM 138 C ASP A 8 -2.646 3.505 2.088 1.00 0.00 C ATOM 139 O ASP A 8 -3.093 3.385 0.949 1.00 0.00 O ATOM 140 CB ASP A 8 -2.051 4.933 4.039 1.00 0.00 C ATOM 141 CG ASP A 8 -0.693 5.001 4.710 1.00 0.00 C ATOM 142 OD1 ASP A 8 -0.005 6.032 4.556 1.00 0.00 O ATOM 143 OD2 ASP A 8 -0.318 4.023 5.390 1.00 0.00 O ATOM 0 HA ASP A 8 -0.894 4.726 2.240 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -2.615 5.836 4.274 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.612 4.092 4.446 1.00 0.00 H new ATOM 148 N CYS A 9 -2.742 2.557 3.009 1.00 0.00 N ATOM 149 CA CYS A 9 -3.391 1.284 2.734 1.00 0.00 C ATOM 150 C CYS A 9 -4.624 1.106 3.606 1.00 0.00 C ATOM 151 O CYS A 9 -5.672 0.668 3.138 1.00 0.00 O ATOM 152 CB CYS A 9 -2.419 0.131 2.984 1.00 0.00 C ATOM 153 SG CYS A 9 -3.126 -1.518 2.663 1.00 0.00 S ATOM 0 H CYS A 9 -2.377 2.647 3.957 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.697 1.280 1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.540 0.267 2.354 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.079 0.174 4.019 1.00 0.00 H new ATOM 158 N GLU A 10 -4.486 1.447 4.882 1.00 0.00 N ATOM 159 CA GLU A 10 -5.585 1.318 5.831 1.00 0.00 C ATOM 160 C GLU A 10 -6.690 2.331 5.546 1.00 0.00 C ATOM 161 O GLU A 10 -7.857 2.092 5.857 1.00 0.00 O ATOM 162 CB GLU A 10 -5.073 1.496 7.261 1.00 0.00 C ATOM 163 CG GLU A 10 -5.428 0.339 8.181 1.00 0.00 C ATOM 164 CD GLU A 10 -6.529 0.690 9.163 1.00 0.00 C ATOM 165 OE1 GLU A 10 -7.303 1.626 8.874 1.00 0.00 O ATOM 166 OE2 GLU A 10 -6.615 0.031 10.219 1.00 0.00 O ATOM 0 H GLU A 10 -3.623 1.815 5.283 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.005 0.318 5.719 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.989 1.613 7.239 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.484 2.417 7.674 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.741 -0.515 7.580 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.539 0.032 8.732 1.00 0.00 H new ATOM 173 N SER A 11 -6.319 3.457 4.950 1.00 0.00 N ATOM 174 CA SER A 11 -7.284 4.499 4.624 1.00 0.00 C ATOM 175 C SER A 11 -8.139 4.078 3.438 1.00 0.00 C ATOM 176 O SER A 11 -9.027 4.811 3.004 1.00 0.00 O ATOM 177 CB SER A 11 -6.566 5.814 4.313 1.00 0.00 C ATOM 178 OG SER A 11 -7.486 6.817 3.920 1.00 0.00 O ATOM 0 H SER A 11 -5.358 3.672 4.683 1.00 0.00 H new ATOM 0 HA SER A 11 -7.932 4.650 5.487 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.014 6.147 5.192 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.836 5.655 3.519 1.00 0.00 H new ATOM 0 HG SER A 11 -8.305 6.396 3.585 1.00 0.00 H new ATOM 184 N ILE A 12 -7.855 2.892 2.916 1.00 0.00 N ATOM 185 CA ILE A 12 -8.580 2.360 1.780 1.00 0.00 C ATOM 186 C ILE A 12 -9.169 0.991 2.098 1.00 0.00 C ATOM 187 O ILE A 12 -9.788 0.353 1.248 1.00 0.00 O ATOM 188 CB ILE A 12 -7.652 2.231 0.566 1.00 0.00 C ATOM 189 CG1 ILE A 12 -6.250 1.822 1.015 1.00 0.00 C ATOM 190 CG2 ILE A 12 -7.607 3.539 -0.208 1.00 0.00 C ATOM 191 CD1 ILE A 12 -5.554 2.874 1.853 1.00 0.00 C ATOM 0 H ILE A 12 -7.120 2.279 3.268 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.390 3.053 1.553 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.043 1.457 -0.094 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -6.316 0.897 1.588 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -5.643 1.609 0.135 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.944 3.431 -1.067 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.609 3.792 -0.553 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.235 4.333 0.440 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.564 2.517 2.137 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.456 3.793 1.275 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -6.140 3.070 2.751 1.00 0.00 H new ATOM 203 N ASN A 13 -8.965 0.548 3.332 1.00 0.00 N ATOM 204 CA ASN A 13 -9.467 -0.748 3.778 1.00 0.00 C ATOM 205 C ASN A 13 -8.546 -1.877 3.324 1.00 0.00 C ATOM 206 O ASN A 13 -9.004 -2.901 2.819 1.00 0.00 O ATOM 207 CB ASN A 13 -10.881 -0.982 3.242 1.00 0.00 C ATOM 208 CG ASN A 13 -11.615 -2.067 4.006 1.00 0.00 C ATOM 209 OD1 ASN A 13 -12.830 -2.214 3.883 1.00 0.00 O ATOM 210 ND2 ASN A 13 -10.876 -2.832 4.803 1.00 0.00 N ATOM 0 H ASN A 13 -8.454 1.068 4.045 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.494 -0.742 4.868 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -11.448 -0.053 3.301 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -10.827 -1.256 2.188 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -11.314 -3.578 5.344 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -9.871 -2.674 4.874 1.00 0.00 H new ATOM 217 N GLY A 14 -7.245 -1.681 3.513 1.00 0.00 N ATOM 218 CA GLY A 14 -6.274 -2.688 3.125 1.00 0.00 C ATOM 219 C GLY A 14 -5.310 -3.018 4.247 1.00 0.00 C ATOM 220 O GLY A 14 -5.456 -2.520 5.364 1.00 0.00 O ATOM 0 H GLY A 14 -6.845 -0.840 3.929 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.796 -3.594 2.819 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.714 -2.335 2.259 1.00 0.00 H new ATOM 224 N VAL A 15 -4.322 -3.859 3.956 1.00 0.00 N ATOM 225 CA VAL A 15 -3.335 -4.248 4.957 1.00 0.00 C ATOM 226 C VAL A 15 -1.943 -3.759 4.578 1.00 0.00 C ATOM 227 O VAL A 15 -1.671 -3.472 3.412 1.00 0.00 O ATOM 228 CB VAL A 15 -3.300 -5.776 5.148 1.00 0.00 C ATOM 229 CG1 VAL A 15 -2.654 -6.451 3.951 1.00 0.00 C ATOM 230 CG2 VAL A 15 -2.567 -6.137 6.431 1.00 0.00 C ATOM 0 H VAL A 15 -4.184 -4.283 3.038 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.635 -3.781 5.895 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.326 -6.136 5.228 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.639 -7.530 4.106 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.225 -6.221 3.052 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.633 -6.087 3.835 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.552 -7.220 6.549 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.544 -5.763 6.383 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.079 -5.686 7.281 1.00 0.00 H new ATOM 240 N CYS A 16 -1.065 -3.662 5.570 1.00 0.00 N ATOM 241 CA CYS A 16 0.299 -3.204 5.338 1.00 0.00 C ATOM 242 C CYS A 16 1.297 -4.341 5.530 1.00 0.00 C ATOM 243 O CYS A 16 1.764 -4.589 6.642 1.00 0.00 O ATOM 244 CB CYS A 16 0.637 -2.047 6.280 1.00 0.00 C ATOM 245 SG CYS A 16 0.928 -0.462 5.432 1.00 0.00 S ATOM 0 H CYS A 16 -1.273 -3.894 6.541 1.00 0.00 H new ATOM 0 HA CYS A 16 0.368 -2.857 4.307 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.179 -1.922 6.992 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.525 -2.308 6.855 1.00 0.00 H new ATOM 250 N ARG A 17 1.620 -5.029 4.440 1.00 0.00 N ATOM 251 CA ARG A 17 2.562 -6.139 4.489 1.00 0.00 C ATOM 252 C ARG A 17 3.921 -5.728 3.928 1.00 0.00 C ATOM 253 O ARG A 17 4.280 -4.551 3.943 1.00 0.00 O ATOM 254 CB ARG A 17 2.012 -7.331 3.706 1.00 0.00 C ATOM 255 CG ARG A 17 1.162 -8.270 4.546 1.00 0.00 C ATOM 256 CD ARG A 17 1.900 -9.560 4.862 1.00 0.00 C ATOM 257 NE ARG A 17 1.096 -10.463 5.680 1.00 0.00 N ATOM 258 CZ ARG A 17 1.612 -11.424 6.440 1.00 0.00 C ATOM 259 NH1 ARG A 17 2.924 -11.605 6.484 1.00 0.00 N ATOM 260 NH2 ARG A 17 0.814 -12.204 7.157 1.00 0.00 N ATOM 0 H ARG A 17 1.243 -4.837 3.512 1.00 0.00 H new ATOM 0 HA ARG A 17 2.695 -6.426 5.532 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.415 -6.963 2.871 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.845 -7.891 3.280 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.881 -7.774 5.475 1.00 0.00 H new ATOM 0 HG3 ARG A 17 0.238 -8.499 4.015 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.173 -10.059 3.932 1.00 0.00 H new ATOM 0 HD3 ARG A 17 2.829 -9.328 5.384 1.00 0.00 H new ATOM 0 HE ARG A 17 0.082 -10.350 5.668 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.540 -11.006 5.934 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.318 -12.343 7.068 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.196 -12.067 7.125 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.211 -12.941 7.740 1.00 0.00 H new ATOM 274 N HIS A 18 4.671 -6.708 3.434 1.00 0.00 N ATOM 275 CA HIS A 18 5.988 -6.454 2.868 1.00 0.00 C ATOM 276 C HIS A 18 5.895 -6.170 1.375 1.00 0.00 C ATOM 277 O HIS A 18 4.962 -6.609 0.703 1.00 0.00 O ATOM 278 CB HIS A 18 6.906 -7.655 3.106 1.00 0.00 C ATOM 279 CG HIS A 18 8.179 -7.307 3.812 1.00 0.00 C ATOM 280 ND1 HIS A 18 9.424 -7.466 3.239 1.00 0.00 N ATOM 281 CD2 HIS A 18 8.399 -6.806 5.051 1.00 0.00 C ATOM 282 CE1 HIS A 18 10.353 -7.080 4.095 1.00 0.00 C ATOM 283 NE2 HIS A 18 9.758 -6.675 5.201 1.00 0.00 N ATOM 0 H HIS A 18 4.387 -7.687 3.415 1.00 0.00 H new ATOM 0 HA HIS A 18 6.403 -5.576 3.363 1.00 0.00 H new ATOM 0 HB2 HIS A 18 6.369 -8.402 3.691 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.146 -8.114 2.147 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.646 -6.556 5.784 1.00 0.00 H new ATOM 0 HE1 HIS A 18 11.419 -7.094 3.919 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.231 -6.322 6.033 1.00 0.00 H new ATOM 292 N LYS A 19 6.877 -5.442 0.861 1.00 0.00 N ATOM 293 CA LYS A 19 6.920 -5.107 -0.557 1.00 0.00 C ATOM 294 C LYS A 19 7.535 -6.254 -1.350 1.00 0.00 C ATOM 295 O LYS A 19 7.648 -6.192 -2.574 1.00 0.00 O ATOM 296 CB LYS A 19 7.722 -3.824 -0.780 1.00 0.00 C ATOM 297 CG LYS A 19 8.624 -3.457 0.387 1.00 0.00 C ATOM 298 CD LYS A 19 9.749 -2.533 -0.047 1.00 0.00 C ATOM 299 CE LYS A 19 9.211 -1.251 -0.662 1.00 0.00 C ATOM 300 NZ LYS A 19 8.267 -0.549 0.251 1.00 0.00 N ATOM 0 H LYS A 19 7.656 -5.071 1.405 1.00 0.00 H new ATOM 0 HA LYS A 19 5.900 -4.944 -0.905 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.331 -3.938 -1.677 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.031 -3.002 -0.966 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.034 -2.973 1.166 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.044 -4.364 0.822 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.374 -2.291 0.812 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.384 -3.046 -0.769 1.00 0.00 H new ATOM 0 HE2 LYS A 19 10.042 -0.588 -0.904 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.705 -1.483 -1.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.820 0.243 -0.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.534 -1.214 0.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.787 -0.185 1.075 1.00 0.00 H new ATOM 314 N ASP A 20 7.925 -7.302 -0.633 1.00 0.00 N ATOM 315 CA ASP A 20 8.527 -8.479 -1.249 1.00 0.00 C ATOM 316 C ASP A 20 7.851 -9.745 -0.740 1.00 0.00 C ATOM 317 O ASP A 20 8.464 -10.811 -0.683 1.00 0.00 O ATOM 318 CB ASP A 20 10.025 -8.527 -0.946 1.00 0.00 C ATOM 319 CG ASP A 20 10.853 -8.853 -2.172 1.00 0.00 C ATOM 320 OD1 ASP A 20 10.264 -9.243 -3.202 1.00 0.00 O ATOM 321 OD2 ASP A 20 12.094 -8.719 -2.103 1.00 0.00 O ATOM 0 H ASP A 20 7.834 -7.360 0.381 1.00 0.00 H new ATOM 0 HA ASP A 20 8.388 -8.416 -2.328 1.00 0.00 H new ATOM 0 HB2 ASP A 20 10.342 -7.565 -0.542 1.00 0.00 H new ATOM 0 HB3 ASP A 20 10.213 -9.274 -0.175 1.00 0.00 H new ATOM 326 N THR A 21 6.582 -9.616 -0.367 1.00 0.00 N ATOM 327 CA THR A 21 5.814 -10.741 0.144 1.00 0.00 C ATOM 328 C THR A 21 5.900 -11.930 -0.803 1.00 0.00 C ATOM 329 O THR A 21 6.966 -12.521 -0.979 1.00 0.00 O ATOM 330 CB THR A 21 4.352 -10.339 0.341 1.00 0.00 C ATOM 331 OG1 THR A 21 4.229 -8.931 0.442 1.00 0.00 O ATOM 332 CG2 THR A 21 3.725 -10.944 1.577 1.00 0.00 C ATOM 0 H THR A 21 6.064 -8.739 -0.410 1.00 0.00 H new ATOM 0 HA THR A 21 6.237 -11.032 1.105 1.00 0.00 H new ATOM 0 HB THR A 21 3.828 -10.720 -0.535 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.864 -8.594 1.108 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.688 -10.618 1.656 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.759 -12.031 1.507 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.275 -10.620 2.460 1.00 0.00 H new ATOM 340 N VAL A 22 4.771 -12.280 -1.406 1.00 0.00 N ATOM 341 CA VAL A 22 4.722 -13.402 -2.328 1.00 0.00 C ATOM 342 C VAL A 22 3.355 -13.524 -2.988 1.00 0.00 C ATOM 343 O VAL A 22 3.224 -13.398 -4.205 1.00 0.00 O ATOM 344 CB VAL A 22 5.062 -14.716 -1.601 1.00 0.00 C ATOM 345 CG1 VAL A 22 3.868 -15.660 -1.563 1.00 0.00 C ATOM 346 CG2 VAL A 22 6.254 -15.384 -2.257 1.00 0.00 C ATOM 0 H VAL A 22 3.880 -11.803 -1.272 1.00 0.00 H new ATOM 0 HA VAL A 22 5.464 -13.216 -3.105 1.00 0.00 H new ATOM 0 HB VAL A 22 5.318 -14.473 -0.570 1.00 0.00 H new ATOM 0 HG11 VAL A 22 4.145 -16.577 -1.042 1.00 0.00 H new ATOM 0 HG12 VAL A 22 3.042 -15.180 -1.038 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.561 -15.900 -2.581 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.485 -16.312 -1.734 1.00 0.00 H new ATOM 0 HG22 VAL A 22 6.020 -15.603 -3.299 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.115 -14.718 -2.211 1.00 0.00 H new ATOM 356 N ASN A 23 2.344 -13.783 -2.174 1.00 0.00 N ATOM 357 CA ASN A 23 0.985 -13.940 -2.668 1.00 0.00 C ATOM 358 C ASN A 23 0.022 -13.035 -1.907 1.00 0.00 C ATOM 359 O ASN A 23 -1.133 -13.394 -1.676 1.00 0.00 O ATOM 360 CB ASN A 23 0.554 -15.401 -2.538 1.00 0.00 C ATOM 361 CG ASN A 23 -0.091 -15.931 -3.802 1.00 0.00 C ATOM 362 OD1 ASN A 23 -1.310 -15.873 -3.964 1.00 0.00 O ATOM 363 ND2 ASN A 23 0.729 -16.453 -4.708 1.00 0.00 N ATOM 0 H ASN A 23 2.440 -13.889 -1.164 1.00 0.00 H new ATOM 0 HA ASN A 23 0.961 -13.651 -3.719 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.423 -16.012 -2.294 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.147 -15.497 -1.709 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.354 -16.826 -5.580 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.733 -16.480 -4.531 1.00 0.00 H new ATOM 370 N CYS A 24 0.505 -11.859 -1.522 1.00 0.00 N ATOM 371 CA CYS A 24 -0.311 -10.899 -0.788 1.00 0.00 C ATOM 372 C CYS A 24 -0.667 -9.706 -1.669 1.00 0.00 C ATOM 373 O CYS A 24 -0.194 -8.593 -1.443 1.00 0.00 O ATOM 374 CB CYS A 24 0.426 -10.423 0.464 1.00 0.00 C ATOM 375 SG CYS A 24 -0.672 -9.825 1.790 1.00 0.00 S ATOM 0 H CYS A 24 1.459 -11.547 -1.706 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.234 -11.396 -0.489 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.031 -11.243 0.850 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.112 -9.623 0.187 1.00 0.00 H new ATOM 380 N ARG A 25 -1.503 -9.948 -2.674 1.00 0.00 N ATOM 381 CA ARG A 25 -1.922 -8.894 -3.591 1.00 0.00 C ATOM 382 C ARG A 25 -1.562 -7.519 -3.039 1.00 0.00 C ATOM 383 O ARG A 25 -1.821 -7.218 -1.873 1.00 0.00 O ATOM 384 CB ARG A 25 -3.428 -8.976 -3.841 1.00 0.00 C ATOM 385 CG ARG A 25 -3.942 -10.398 -4.001 1.00 0.00 C ATOM 386 CD ARG A 25 -3.928 -10.834 -5.457 1.00 0.00 C ATOM 387 NE ARG A 25 -5.262 -11.187 -5.934 1.00 0.00 N ATOM 388 CZ ARG A 25 -5.526 -11.531 -7.190 1.00 0.00 C ATOM 389 NH1 ARG A 25 -4.553 -11.567 -8.089 1.00 0.00 N ATOM 390 NH2 ARG A 25 -6.766 -11.840 -7.548 1.00 0.00 N ATOM 0 H ARG A 25 -1.903 -10.865 -2.874 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.395 -9.037 -4.535 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.952 -8.500 -3.012 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.670 -8.408 -4.739 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.327 -11.077 -3.411 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.957 -10.465 -3.609 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.524 -10.030 -6.072 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.263 -11.690 -5.573 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.033 -11.169 -5.267 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.599 -11.330 -7.817 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.758 -11.831 -9.052 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.517 -11.814 -6.859 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.968 -12.104 -8.512 1.00 0.00 H new ATOM 404 N GLU A 26 -0.966 -6.686 -3.885 1.00 0.00 N ATOM 405 CA GLU A 26 -0.571 -5.341 -3.484 1.00 0.00 C ATOM 406 C GLU A 26 -1.593 -4.313 -3.957 1.00 0.00 C ATOM 407 O GLU A 26 -2.274 -4.519 -4.962 1.00 0.00 O ATOM 408 CB GLU A 26 0.810 -5.004 -4.046 1.00 0.00 C ATOM 409 CG GLU A 26 0.876 -3.642 -4.719 1.00 0.00 C ATOM 410 CD GLU A 26 2.110 -3.476 -5.584 1.00 0.00 C ATOM 411 OE1 GLU A 26 2.121 -4.010 -6.713 1.00 0.00 O ATOM 412 OE2 GLU A 26 3.067 -2.813 -5.131 1.00 0.00 O ATOM 0 H GLU A 26 -0.746 -6.919 -4.853 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.528 -5.309 -2.395 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.540 -5.036 -3.237 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.097 -5.770 -4.766 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -0.014 -3.501 -5.332 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.865 -2.863 -3.956 1.00 0.00 H new ATOM 419 N ILE A 27 -1.699 -3.210 -3.226 1.00 0.00 N ATOM 420 CA ILE A 27 -2.642 -2.153 -3.568 1.00 0.00 C ATOM 421 C ILE A 27 -1.918 -0.868 -3.957 1.00 0.00 C ATOM 422 O ILE A 27 -1.720 0.017 -3.126 1.00 0.00 O ATOM 423 CB ILE A 27 -3.598 -1.852 -2.398 1.00 0.00 C ATOM 424 CG1 ILE A 27 -4.791 -2.812 -2.422 1.00 0.00 C ATOM 425 CG2 ILE A 27 -4.073 -0.408 -2.460 1.00 0.00 C ATOM 426 CD1 ILE A 27 -5.642 -2.745 -1.173 1.00 0.00 C ATOM 0 H ILE A 27 -1.143 -3.024 -2.392 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.219 -2.513 -4.420 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.058 -1.998 -1.462 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.412 -2.586 -3.289 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.425 -3.831 -2.549 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.748 -0.211 -1.627 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.214 0.260 -2.398 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.598 -0.238 -3.400 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.469 -3.450 -1.258 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.035 -3.000 -0.305 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.037 -1.736 -1.056 1.00 0.00 H new ATOM 438 N PHE A 28 -1.532 -0.769 -5.224 1.00 0.00 N ATOM 439 CA PHE A 28 -0.838 0.414 -5.721 1.00 0.00 C ATOM 440 C PHE A 28 -1.503 1.682 -5.200 1.00 0.00 C ATOM 441 O PHE A 28 -0.934 2.412 -4.388 1.00 0.00 O ATOM 442 CB PHE A 28 -0.838 0.424 -7.250 1.00 0.00 C ATOM 443 CG PHE A 28 -0.953 -0.944 -7.861 1.00 0.00 C ATOM 444 CD1 PHE A 28 0.116 -1.824 -7.830 1.00 0.00 C ATOM 445 CD2 PHE A 28 -2.132 -1.347 -8.466 1.00 0.00 C ATOM 446 CE1 PHE A 28 0.012 -3.083 -8.392 1.00 0.00 C ATOM 447 CE2 PHE A 28 -2.243 -2.605 -9.028 1.00 0.00 C ATOM 448 CZ PHE A 28 -1.170 -3.474 -8.992 1.00 0.00 C ATOM 0 H PHE A 28 -1.688 -1.493 -5.926 1.00 0.00 H new ATOM 0 HA PHE A 28 0.191 0.383 -5.363 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -1.666 1.040 -7.601 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.080 0.894 -7.602 1.00 0.00 H new ATOM 0 HD1 PHE A 28 1.041 -1.523 -7.361 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.974 -0.671 -8.499 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.853 -3.760 -8.362 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.168 -2.908 -9.495 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.254 -4.457 -9.432 1.00 0.00 H new ATOM 458 N LEU A 29 -2.715 1.929 -5.680 1.00 0.00 N ATOM 459 CA LEU A 29 -3.485 3.100 -5.279 1.00 0.00 C ATOM 460 C LEU A 29 -3.220 3.469 -3.824 1.00 0.00 C ATOM 461 O LEU A 29 -3.056 4.641 -3.488 1.00 0.00 O ATOM 462 CB LEU A 29 -4.972 2.823 -5.477 1.00 0.00 C ATOM 463 CG LEU A 29 -5.410 2.677 -6.935 1.00 0.00 C ATOM 464 CD1 LEU A 29 -5.971 1.286 -7.185 1.00 0.00 C ATOM 465 CD2 LEU A 29 -6.435 3.742 -7.295 1.00 0.00 C ATOM 0 H LEU A 29 -3.190 1.328 -6.354 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.176 3.940 -5.901 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.231 1.910 -4.942 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.542 3.633 -5.021 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.537 2.815 -7.573 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.278 1.199 -8.227 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.206 0.541 -6.969 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.832 1.119 -6.538 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.734 3.622 -8.336 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -7.309 3.638 -6.652 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -5.997 4.730 -7.155 1.00 0.00 H new ATOM 477 N ALA A 30 -3.189 2.458 -2.967 1.00 0.00 N ATOM 478 CA ALA A 30 -2.956 2.666 -1.542 1.00 0.00 C ATOM 479 C ALA A 30 -1.500 2.392 -1.174 1.00 0.00 C ATOM 480 O ALA A 30 -0.836 1.566 -1.801 1.00 0.00 O ATOM 481 CB ALA A 30 -3.881 1.775 -0.728 1.00 0.00 C ATOM 0 H ALA A 30 -3.323 1.482 -3.233 1.00 0.00 H new ATOM 0 HA ALA A 30 -3.169 3.710 -1.312 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.700 1.937 0.335 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.918 2.018 -0.961 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -3.689 0.731 -0.974 1.00 0.00 H new ATOM 487 N ASP A 31 -1.011 3.094 -0.156 1.00 0.00 N ATOM 488 CA ASP A 31 0.367 2.930 0.293 1.00 0.00 C ATOM 489 C ASP A 31 0.422 2.415 1.722 1.00 0.00 C ATOM 490 O ASP A 31 -0.608 2.153 2.342 1.00 0.00 O ATOM 491 CB ASP A 31 1.120 4.256 0.190 1.00 0.00 C ATOM 492 CG ASP A 31 1.361 4.673 -1.248 1.00 0.00 C ATOM 493 OD1 ASP A 31 0.574 4.259 -2.126 1.00 0.00 O ATOM 494 OD2 ASP A 31 2.335 5.413 -1.497 1.00 0.00 O ATOM 0 H ASP A 31 -1.548 3.781 0.373 1.00 0.00 H new ATOM 0 HA ASP A 31 0.844 2.195 -0.355 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.552 5.034 0.701 1.00 0.00 H new ATOM 0 HB3 ASP A 31 2.076 4.169 0.705 1.00 0.00 H new ATOM 499 N CYS A 32 1.636 2.279 2.242 1.00 0.00 N ATOM 500 CA CYS A 32 1.831 1.804 3.598 1.00 0.00 C ATOM 501 C CYS A 32 2.070 2.980 4.527 1.00 0.00 C ATOM 502 O CYS A 32 1.801 4.129 4.176 1.00 0.00 O ATOM 503 CB CYS A 32 3.019 0.841 3.664 1.00 0.00 C ATOM 504 SG CYS A 32 2.616 -0.795 4.355 1.00 0.00 S ATOM 0 H CYS A 32 2.498 2.492 1.741 1.00 0.00 H new ATOM 0 HA CYS A 32 0.933 1.272 3.913 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.422 0.710 2.660 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.806 1.294 4.267 1.00 0.00 H new ATOM 509 N TYR A 33 2.571 2.687 5.710 1.00 0.00 N ATOM 510 CA TYR A 33 2.846 3.709 6.692 1.00 0.00 C ATOM 511 C TYR A 33 4.185 3.443 7.355 1.00 0.00 C ATOM 512 O TYR A 33 4.672 4.233 8.164 1.00 0.00 O ATOM 513 CB TYR A 33 1.737 3.717 7.729 1.00 0.00 C ATOM 514 CG TYR A 33 0.709 4.802 7.505 1.00 0.00 C ATOM 515 CD1 TYR A 33 1.083 6.049 7.019 1.00 0.00 C ATOM 516 CD2 TYR A 33 -0.634 4.578 7.775 1.00 0.00 C ATOM 517 CE1 TYR A 33 0.146 7.044 6.813 1.00 0.00 C ATOM 518 CE2 TYR A 33 -1.578 5.567 7.570 1.00 0.00 C ATOM 519 CZ TYR A 33 -1.183 6.798 7.091 1.00 0.00 C ATOM 520 OH TYR A 33 -2.119 7.785 6.886 1.00 0.00 O ATOM 0 H TYR A 33 2.797 1.740 6.014 1.00 0.00 H new ATOM 0 HA TYR A 33 2.889 4.683 6.204 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.238 2.748 7.723 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.177 3.843 8.718 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.122 6.244 6.799 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.947 3.615 8.151 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.452 8.009 6.436 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.619 5.376 7.784 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.007 7.449 7.130 1.00 0.00 H new ATOM 530 N ASN A 34 4.765 2.311 6.995 1.00 0.00 N ATOM 531 CA ASN A 34 6.044 1.886 7.528 1.00 0.00 C ATOM 532 C ASN A 34 7.188 2.413 6.673 1.00 0.00 C ATOM 533 O ASN A 34 8.321 2.543 7.138 1.00 0.00 O ATOM 534 CB ASN A 34 6.085 0.363 7.566 1.00 0.00 C ATOM 535 CG ASN A 34 5.399 -0.208 8.789 1.00 0.00 C ATOM 536 OD1 ASN A 34 5.876 -0.056 9.913 1.00 0.00 O ATOM 537 ND2 ASN A 34 4.270 -0.870 8.571 1.00 0.00 N ATOM 0 H ASN A 34 4.359 1.660 6.323 1.00 0.00 H new ATOM 0 HA ASN A 34 6.160 2.287 8.535 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.608 -0.032 6.669 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.123 0.031 7.548 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.759 -1.279 9.354 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.913 -0.970 7.621 1.00 0.00 H new ATOM 544 N ASP A 35 6.882 2.709 5.417 1.00 0.00 N ATOM 545 CA ASP A 35 7.877 3.218 4.483 1.00 0.00 C ATOM 546 C ASP A 35 8.514 2.076 3.698 1.00 0.00 C ATOM 547 O ASP A 35 8.959 2.260 2.565 1.00 0.00 O ATOM 548 CB ASP A 35 8.956 4.007 5.228 1.00 0.00 C ATOM 549 CG ASP A 35 9.654 5.016 4.339 1.00 0.00 C ATOM 550 OD1 ASP A 35 9.054 5.428 3.323 1.00 0.00 O ATOM 551 OD2 ASP A 35 10.801 5.395 4.657 1.00 0.00 O ATOM 0 H ASP A 35 5.948 2.605 5.020 1.00 0.00 H new ATOM 0 HA ASP A 35 7.374 3.884 3.782 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.504 4.524 6.074 1.00 0.00 H new ATOM 0 HB3 ASP A 35 9.693 3.314 5.634 1.00 0.00 H new ATOM 556 N GLY A 36 8.553 0.898 4.309 1.00 0.00 N ATOM 557 CA GLY A 36 9.135 -0.258 3.655 1.00 0.00 C ATOM 558 C GLY A 36 8.107 -1.332 3.358 1.00 0.00 C ATOM 559 O GLY A 36 8.431 -2.370 2.783 1.00 0.00 O ATOM 0 H GLY A 36 8.192 0.723 5.247 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.609 0.055 2.725 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.919 -0.674 4.288 1.00 0.00 H new ATOM 563 N GLN A 37 6.862 -1.080 3.751 1.00 0.00 N ATOM 564 CA GLN A 37 5.781 -2.030 3.525 1.00 0.00 C ATOM 565 C GLN A 37 4.812 -1.507 2.470 1.00 0.00 C ATOM 566 O GLN A 37 4.773 -0.310 2.189 1.00 0.00 O ATOM 567 CB GLN A 37 5.035 -2.305 4.831 1.00 0.00 C ATOM 568 CG GLN A 37 5.922 -2.870 5.928 1.00 0.00 C ATOM 569 CD GLN A 37 5.137 -3.631 6.979 1.00 0.00 C ATOM 570 OE1 GLN A 37 5.621 -4.612 7.544 1.00 0.00 O ATOM 571 NE2 GLN A 37 3.916 -3.181 7.247 1.00 0.00 N ATOM 0 H GLN A 37 6.578 -0.224 4.228 1.00 0.00 H new ATOM 0 HA GLN A 37 6.216 -2.961 3.162 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.581 -1.379 5.183 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.222 -3.004 4.636 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.665 -3.533 5.484 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.466 -2.055 6.406 1.00 0.00 H new ATOM 0 HE21 GLN A 37 3.554 -2.364 6.755 1.00 0.00 H new ATOM 0 HE22 GLN A 37 3.341 -3.652 7.945 1.00 0.00 H new ATOM 580 N LYS A 38 4.035 -2.413 1.888 1.00 0.00 N ATOM 581 CA LYS A 38 3.068 -2.043 0.862 1.00 0.00 C ATOM 582 C LYS A 38 1.659 -2.466 1.263 1.00 0.00 C ATOM 583 O LYS A 38 1.452 -3.043 2.330 1.00 0.00 O ATOM 584 CB LYS A 38 3.444 -2.684 -0.475 1.00 0.00 C ATOM 585 CG LYS A 38 4.106 -4.044 -0.332 1.00 0.00 C ATOM 586 CD LYS A 38 3.349 -5.117 -1.096 1.00 0.00 C ATOM 587 CE LYS A 38 3.990 -5.397 -2.445 1.00 0.00 C ATOM 588 NZ LYS A 38 3.551 -6.703 -3.009 1.00 0.00 N ATOM 0 H LYS A 38 4.056 -3.409 2.109 1.00 0.00 H new ATOM 0 HA LYS A 38 3.085 -0.958 0.756 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.546 -2.788 -1.084 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.117 -2.016 -1.012 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.131 -3.991 -0.698 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.158 -4.315 0.722 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.322 -6.034 -0.507 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.316 -4.801 -1.241 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.735 -4.597 -3.141 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.075 -5.394 -2.339 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.626 -6.676 -4.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 4.157 -7.463 -2.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.564 -6.884 -2.738 1.00 0.00 H new ATOM 602 N CYS A 39 0.692 -2.175 0.397 1.00 0.00 N ATOM 603 CA CYS A 39 -0.699 -2.526 0.657 1.00 0.00 C ATOM 604 C CYS A 39 -1.018 -3.915 0.115 1.00 0.00 C ATOM 605 O CYS A 39 -0.442 -4.349 -0.883 1.00 0.00 O ATOM 606 CB CYS A 39 -1.634 -1.493 0.025 1.00 0.00 C ATOM 607 SG CYS A 39 -3.345 -1.563 0.645 1.00 0.00 S ATOM 0 H CYS A 39 0.847 -1.697 -0.491 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.851 -2.532 1.736 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.233 -0.496 0.207 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.644 -1.640 -1.055 1.00 0.00 H new ATOM 612 N CYS A 40 -1.937 -4.608 0.778 1.00 0.00 N ATOM 613 CA CYS A 40 -2.328 -5.948 0.359 1.00 0.00 C ATOM 614 C CYS A 40 -3.833 -6.147 0.504 1.00 0.00 C ATOM 615 O CYS A 40 -4.473 -5.532 1.356 1.00 0.00 O ATOM 616 CB CYS A 40 -1.582 -6.998 1.183 1.00 0.00 C ATOM 617 SG CYS A 40 -2.056 -8.715 0.804 1.00 0.00 S ATOM 0 H CYS A 40 -2.424 -4.265 1.606 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.065 -6.065 -0.692 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.511 -6.883 1.015 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.761 -6.808 2.241 1.00 0.00 H new ATOM 622 N ARG A 41 -4.392 -7.012 -0.337 1.00 0.00 N ATOM 623 CA ARG A 41 -5.822 -7.295 -0.303 1.00 0.00 C ATOM 624 C ARG A 41 -6.184 -8.113 0.932 1.00 0.00 C ATOM 625 O ARG A 41 -6.677 -9.235 0.823 1.00 0.00 O ATOM 626 CB ARG A 41 -6.246 -8.042 -1.569 1.00 0.00 C ATOM 627 CG ARG A 41 -5.838 -7.342 -2.855 1.00 0.00 C ATOM 628 CD ARG A 41 -6.389 -8.057 -4.077 1.00 0.00 C ATOM 629 NE ARG A 41 -5.722 -7.635 -5.305 1.00 0.00 N ATOM 630 CZ ARG A 41 -5.819 -8.288 -6.459 1.00 0.00 C ATOM 631 NH1 ARG A 41 -6.555 -9.388 -6.539 1.00 0.00 N ATOM 632 NH2 ARG A 41 -5.181 -7.842 -7.532 1.00 0.00 N ATOM 0 H ARG A 41 -3.876 -7.528 -1.050 1.00 0.00 H new ATOM 0 HA ARG A 41 -6.355 -6.345 -0.256 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.809 -9.041 -1.555 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.329 -8.167 -1.561 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -6.198 -6.313 -2.841 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -4.751 -7.298 -2.917 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -6.270 -9.133 -3.951 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -7.458 -7.862 -4.160 1.00 0.00 H new ATOM 0 HE ARG A 41 -5.149 -6.792 -5.276 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -7.047 -9.733 -5.715 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -6.629 -9.889 -7.425 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.614 -6.996 -7.473 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.257 -8.345 -8.416 1.00 0.00 H new ATOM 646 N LYS A 42 -5.935 -7.543 2.106 1.00 0.00 N ATOM 647 CA LYS A 42 -6.235 -8.218 3.363 1.00 0.00 C ATOM 648 C LYS A 42 -6.331 -9.727 3.160 1.00 0.00 C ATOM 649 O LYS A 42 -7.372 -10.308 3.532 1.00 0.00 O ATOM 650 CB LYS A 42 -7.541 -7.686 3.954 1.00 0.00 C ATOM 651 CG LYS A 42 -7.338 -6.600 4.999 1.00 0.00 C ATOM 652 CD LYS A 42 -7.036 -5.256 4.357 1.00 0.00 C ATOM 653 CE LYS A 42 -7.978 -4.176 4.859 1.00 0.00 C ATOM 654 NZ LYS A 42 -7.846 -3.962 6.327 1.00 0.00 N ATOM 655 OXT LYS A 42 -5.365 -10.315 2.629 1.00 0.00 O ATOM 0 H LYS A 42 -5.526 -6.615 2.213 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.421 -8.014 4.059 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.161 -7.292 3.148 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.090 -8.513 4.404 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.232 -6.516 5.616 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -6.519 -6.880 5.661 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -6.006 -4.971 4.573 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.123 -5.341 3.274 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -7.771 -3.242 4.336 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -9.006 -4.453 4.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -8.552 -3.266 6.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.001 -4.862 6.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.892 -3.608 6.542 1.00 0.00 H new