USER MOD reduce.3.24.130724 H: found=0, std=0, add=255, rem=0, adj=7 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 18 HIS :FLIP no HE2:sc= 0.00794 F(o=-0.93,f=-0.2) USER MOD Set 1.2: A 34 ASN :FLIP amide:sc= -0.185 F(o=-1.1,f=-0.2) USER MOD Set 1.3: A 37 GLN : amide:sc= -0.0262 K(o=-0.2,f=-0.95) USER MOD Set 2.1: A 21 THR OG1 : rot -23:sc= -1.06! USER MOD Set 2.2: A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN :FLIP amide:sc= -2.82! C(o=-3.8!,f=-2.8!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 42 LYS NZ :NH3+ -154:sc= 0.114 (180deg=-1.21!) USER MOD ----------------------------------------------------------------- ATOM 136 N ASP A 8 -3.290 6.259 1.582 1.00 0.00 N ATOM 137 CA ASP A 8 -2.883 5.218 2.507 1.00 0.00 C ATOM 138 C ASP A 8 -3.590 3.902 2.201 1.00 0.00 C ATOM 139 O ASP A 8 -4.556 3.867 1.438 1.00 0.00 O ATOM 140 CB ASP A 8 -3.197 5.661 3.932 1.00 0.00 C ATOM 141 CG ASP A 8 -3.911 6.999 3.975 1.00 0.00 C ATOM 142 OD1 ASP A 8 -3.475 7.929 3.266 1.00 0.00 O ATOM 143 OD2 ASP A 8 -4.908 7.115 4.720 1.00 0.00 O ATOM 0 HA ASP A 8 -1.811 5.054 2.398 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -3.816 4.906 4.417 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.270 5.728 4.502 1.00 0.00 H new ATOM 148 N CYS A 9 -3.105 2.823 2.806 1.00 0.00 N ATOM 149 CA CYS A 9 -3.691 1.504 2.603 1.00 0.00 C ATOM 150 C CYS A 9 -4.861 1.280 3.553 1.00 0.00 C ATOM 151 O CYS A 9 -5.946 0.882 3.134 1.00 0.00 O ATOM 152 CB CYS A 9 -2.639 0.414 2.814 1.00 0.00 C ATOM 153 SG CYS A 9 -3.283 -1.281 2.634 1.00 0.00 S ATOM 0 H CYS A 9 -2.307 2.836 3.441 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.057 1.452 1.578 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.829 0.562 2.100 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.210 0.525 3.810 1.00 0.00 H new ATOM 158 N GLU A 10 -4.633 1.540 4.835 1.00 0.00 N ATOM 159 CA GLU A 10 -5.671 1.366 5.842 1.00 0.00 C ATOM 160 C GLU A 10 -6.860 2.277 5.553 1.00 0.00 C ATOM 161 O GLU A 10 -8.002 1.943 5.867 1.00 0.00 O ATOM 162 CB GLU A 10 -5.114 1.656 7.236 1.00 0.00 C ATOM 163 CG GLU A 10 -5.398 0.555 8.246 1.00 0.00 C ATOM 164 CD GLU A 10 -6.351 1.000 9.339 1.00 0.00 C ATOM 165 OE1 GLU A 10 -6.496 2.223 9.541 1.00 0.00 O ATOM 166 OE2 GLU A 10 -6.954 0.122 9.993 1.00 0.00 O ATOM 0 H GLU A 10 -3.740 1.871 5.201 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.011 0.331 5.807 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.036 1.803 7.164 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.539 2.591 7.601 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.820 -0.307 7.730 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.460 0.229 8.697 1.00 0.00 H new ATOM 173 N SER A 11 -6.583 3.428 4.947 1.00 0.00 N ATOM 174 CA SER A 11 -7.629 4.386 4.612 1.00 0.00 C ATOM 175 C SER A 11 -8.527 3.838 3.509 1.00 0.00 C ATOM 176 O SER A 11 -9.677 4.253 3.364 1.00 0.00 O ATOM 177 CB SER A 11 -7.011 5.714 4.170 1.00 0.00 C ATOM 178 OG SER A 11 -8.007 6.705 3.990 1.00 0.00 O ATOM 0 H SER A 11 -5.643 3.719 4.678 1.00 0.00 H new ATOM 0 HA SER A 11 -8.235 4.555 5.502 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.290 6.049 4.916 1.00 0.00 H new ATOM 0 HB3 SER A 11 -6.463 5.572 3.239 1.00 0.00 H new ATOM 0 HG SER A 11 -7.586 7.544 3.709 1.00 0.00 H new ATOM 184 N ILE A 12 -7.991 2.902 2.734 1.00 0.00 N ATOM 185 CA ILE A 12 -8.734 2.291 1.643 1.00 0.00 C ATOM 186 C ILE A 12 -9.286 0.932 2.052 1.00 0.00 C ATOM 187 O ILE A 12 -9.938 0.248 1.263 1.00 0.00 O ATOM 188 CB ILE A 12 -7.847 2.105 0.408 1.00 0.00 C ATOM 189 CG1 ILE A 12 -6.497 1.507 0.804 1.00 0.00 C ATOM 190 CG2 ILE A 12 -7.655 3.428 -0.317 1.00 0.00 C ATOM 191 CD1 ILE A 12 -5.815 0.756 -0.318 1.00 0.00 C ATOM 0 H ILE A 12 -7.040 2.550 2.844 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.558 2.963 1.402 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.344 1.412 -0.271 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.841 2.307 1.146 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.642 0.831 1.647 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -7.022 3.275 -1.191 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.624 3.814 -0.633 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.181 4.145 0.353 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.863 0.360 0.035 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.452 -0.066 -0.645 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.638 1.433 -1.154 1.00 0.00 H new ATOM 203 N ASN A 13 -9.011 0.549 3.289 1.00 0.00 N ATOM 204 CA ASN A 13 -9.466 -0.731 3.817 1.00 0.00 C ATOM 205 C ASN A 13 -8.544 -1.861 3.368 1.00 0.00 C ATOM 206 O ASN A 13 -9.000 -2.886 2.859 1.00 0.00 O ATOM 207 CB ASN A 13 -10.898 -1.014 3.362 1.00 0.00 C ATOM 208 CG ASN A 13 -11.279 -2.473 3.524 1.00 0.00 C ATOM 209 OD1 ASN A 13 -11.165 -3.237 2.444 1.00 0.00 O flip ATOM 210 ND2 ASN A 13 -11.670 -2.908 4.607 1.00 0.00 N flip ATOM 0 H ASN A 13 -8.472 1.108 3.950 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.443 -0.677 4.905 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -11.588 -0.395 3.936 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -11.007 -0.727 2.316 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -11.742 -2.284 5.411 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -11.922 -3.892 4.700 1.00 0.00 H new ATOM 217 N GLY A 14 -7.243 -1.665 3.564 1.00 0.00 N ATOM 218 CA GLY A 14 -6.270 -2.670 3.181 1.00 0.00 C ATOM 219 C GLY A 14 -5.282 -2.967 4.292 1.00 0.00 C ATOM 220 O GLY A 14 -5.395 -2.425 5.391 1.00 0.00 O ATOM 0 H GLY A 14 -6.845 -0.824 3.983 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.789 -3.588 2.904 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.729 -2.331 2.298 1.00 0.00 H new ATOM 224 N VAL A 15 -4.312 -3.830 4.009 1.00 0.00 N ATOM 225 CA VAL A 15 -3.303 -4.195 4.998 1.00 0.00 C ATOM 226 C VAL A 15 -1.918 -3.731 4.572 1.00 0.00 C ATOM 227 O VAL A 15 -1.694 -3.394 3.410 1.00 0.00 O ATOM 228 CB VAL A 15 -3.272 -5.717 5.234 1.00 0.00 C ATOM 229 CG1 VAL A 15 -2.874 -6.447 3.960 1.00 0.00 C ATOM 230 CG2 VAL A 15 -2.325 -6.062 6.373 1.00 0.00 C ATOM 0 H VAL A 15 -4.203 -4.289 3.105 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.579 -3.695 5.927 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.274 -6.043 5.514 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.857 -7.521 4.146 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.596 -6.226 3.173 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -1.883 -6.118 3.646 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.316 -7.141 6.525 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.319 -5.722 6.125 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.660 -5.570 7.286 1.00 0.00 H new ATOM 240 N CYS A 16 -0.989 -3.714 5.522 1.00 0.00 N ATOM 241 CA CYS A 16 0.375 -3.289 5.244 1.00 0.00 C ATOM 242 C CYS A 16 1.360 -4.431 5.469 1.00 0.00 C ATOM 243 O CYS A 16 1.743 -4.720 6.603 1.00 0.00 O ATOM 244 CB CYS A 16 0.752 -2.097 6.123 1.00 0.00 C ATOM 245 SG CYS A 16 0.865 -0.519 5.222 1.00 0.00 S ATOM 0 H CYS A 16 -1.157 -3.990 6.490 1.00 0.00 H new ATOM 0 HA CYS A 16 0.426 -2.990 4.197 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.014 -1.997 6.918 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.710 -2.300 6.601 1.00 0.00 H new ATOM 250 N ARG A 17 1.767 -5.077 4.382 1.00 0.00 N ATOM 251 CA ARG A 17 2.709 -6.187 4.460 1.00 0.00 C ATOM 252 C ARG A 17 4.078 -5.770 3.931 1.00 0.00 C ATOM 253 O ARG A 17 4.412 -4.586 3.913 1.00 0.00 O ATOM 254 CB ARG A 17 2.186 -7.384 3.664 1.00 0.00 C ATOM 255 CG ARG A 17 2.038 -8.648 4.496 1.00 0.00 C ATOM 256 CD ARG A 17 0.599 -9.138 4.512 1.00 0.00 C ATOM 257 NE ARG A 17 0.041 -9.154 5.861 1.00 0.00 N ATOM 258 CZ ARG A 17 -0.004 -8.087 6.651 1.00 0.00 C ATOM 259 NH1 ARG A 17 0.474 -6.925 6.228 1.00 0.00 N ATOM 260 NH2 ARG A 17 -0.525 -8.183 7.867 1.00 0.00 N ATOM 0 H ARG A 17 1.459 -4.851 3.436 1.00 0.00 H new ATOM 0 HA ARG A 17 2.812 -6.474 5.507 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.219 -7.128 3.232 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.864 -7.582 2.834 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.685 -9.428 4.094 1.00 0.00 H new ATOM 0 HG3 ARG A 17 2.369 -8.454 5.516 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.010 -8.496 3.876 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.553 -10.141 4.089 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.335 -10.033 6.217 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.877 -6.849 5.294 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.438 -6.107 6.836 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.891 -9.076 8.196 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.559 -7.363 8.473 1.00 0.00 H new ATOM 274 N HIS A 18 4.865 -6.749 3.503 1.00 0.00 N ATOM 275 CA HIS A 18 6.195 -6.483 2.972 1.00 0.00 C ATOM 276 C HIS A 18 6.143 -6.264 1.466 1.00 0.00 C ATOM 277 O HIS A 18 5.484 -7.010 0.741 1.00 0.00 O ATOM 278 CB HIS A 18 7.135 -7.644 3.294 1.00 0.00 C ATOM 279 CG HIS A 18 8.322 -7.244 4.116 1.00 0.00 C ATOM 280 ND1 HIS A 18 8.441 -6.349 5.125 1.00 0.00 N flip ATOM 281 CD2 HIS A 18 9.577 -7.787 3.937 1.00 0.00 C flip ATOM 282 CE1 HIS A 18 9.752 -6.367 5.533 1.00 0.00 C flip ATOM 283 NE2 HIS A 18 10.416 -7.243 4.801 1.00 0.00 N flip ATOM 0 H HIS A 18 4.605 -7.735 3.513 1.00 0.00 H new ATOM 0 HA HIS A 18 6.573 -5.575 3.442 1.00 0.00 H new ATOM 0 HB2 HIS A 18 6.578 -8.415 3.827 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.482 -8.089 2.361 1.00 0.00 H new ATOM 0 HD1 HIS A 18 7.695 -5.769 5.510 1.00 0.00 H new ATOM 0 HD2 HIS A 18 9.834 -8.539 3.205 1.00 0.00 H new ATOM 0 HE1 HIS A 18 10.172 -5.763 6.324 1.00 0.00 H new ATOM 292 N LYS A 19 6.846 -5.240 0.999 1.00 0.00 N ATOM 293 CA LYS A 19 6.884 -4.930 -0.424 1.00 0.00 C ATOM 294 C LYS A 19 7.519 -6.077 -1.201 1.00 0.00 C ATOM 295 O LYS A 19 7.638 -6.025 -2.425 1.00 0.00 O ATOM 296 CB LYS A 19 7.664 -3.635 -0.668 1.00 0.00 C ATOM 297 CG LYS A 19 8.885 -3.483 0.223 1.00 0.00 C ATOM 298 CD LYS A 19 10.163 -3.396 -0.596 1.00 0.00 C ATOM 299 CE LYS A 19 10.995 -4.661 -0.465 1.00 0.00 C ATOM 300 NZ LYS A 19 11.746 -4.964 -1.715 1.00 0.00 N ATOM 0 H LYS A 19 7.397 -4.611 1.584 1.00 0.00 H new ATOM 0 HA LYS A 19 5.861 -4.794 -0.774 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.979 -3.602 -1.711 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.000 -2.785 -0.508 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.781 -2.587 0.835 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.946 -4.330 0.906 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.914 -3.230 -1.644 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.749 -2.538 -0.268 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.696 -4.550 0.362 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.344 -5.500 -0.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.301 -5.834 -1.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.076 -5.095 -2.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.387 -4.175 -1.935 1.00 0.00 H new ATOM 314 N ASP A 20 7.922 -7.115 -0.475 1.00 0.00 N ATOM 315 CA ASP A 20 8.544 -8.285 -1.081 1.00 0.00 C ATOM 316 C ASP A 20 7.854 -9.562 -0.615 1.00 0.00 C ATOM 317 O ASP A 20 8.455 -10.635 -0.591 1.00 0.00 O ATOM 318 CB ASP A 20 10.030 -8.338 -0.726 1.00 0.00 C ATOM 319 CG ASP A 20 10.888 -8.800 -1.887 1.00 0.00 C ATOM 320 OD1 ASP A 20 10.679 -8.304 -3.015 1.00 0.00 O ATOM 321 OD2 ASP A 20 11.768 -9.658 -1.670 1.00 0.00 O ATOM 0 H ASP A 20 7.828 -7.169 0.539 1.00 0.00 H new ATOM 0 HA ASP A 20 8.439 -8.206 -2.163 1.00 0.00 H new ATOM 0 HB2 ASP A 20 10.359 -7.349 -0.406 1.00 0.00 H new ATOM 0 HB3 ASP A 20 10.175 -9.011 0.119 1.00 0.00 H new ATOM 326 N THR A 21 6.585 -9.432 -0.244 1.00 0.00 N ATOM 327 CA THR A 21 5.803 -10.566 0.226 1.00 0.00 C ATOM 328 C THR A 21 5.944 -11.749 -0.720 1.00 0.00 C ATOM 329 O THR A 21 7.016 -12.342 -0.836 1.00 0.00 O ATOM 330 CB THR A 21 4.330 -10.173 0.354 1.00 0.00 C ATOM 331 OG1 THR A 21 4.203 -8.793 0.646 1.00 0.00 O ATOM 332 CG2 THR A 21 3.598 -10.940 1.434 1.00 0.00 C ATOM 0 H THR A 21 6.076 -8.548 -0.260 1.00 0.00 H new ATOM 0 HA THR A 21 6.181 -10.860 1.205 1.00 0.00 H new ATOM 0 HB THR A 21 3.881 -10.416 -0.609 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.032 -8.468 1.056 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.559 -10.613 1.472 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.635 -12.006 1.212 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.072 -10.754 2.398 1.00 0.00 H new ATOM 340 N VAL A 22 4.852 -12.092 -1.392 1.00 0.00 N ATOM 341 CA VAL A 22 4.855 -13.209 -2.322 1.00 0.00 C ATOM 342 C VAL A 22 3.517 -13.341 -3.039 1.00 0.00 C ATOM 343 O VAL A 22 3.434 -13.193 -4.259 1.00 0.00 O ATOM 344 CB VAL A 22 5.179 -14.524 -1.589 1.00 0.00 C ATOM 345 CG1 VAL A 22 4.003 -15.491 -1.625 1.00 0.00 C ATOM 346 CG2 VAL A 22 6.417 -15.165 -2.184 1.00 0.00 C ATOM 0 H VAL A 22 3.956 -11.612 -1.309 1.00 0.00 H new ATOM 0 HA VAL A 22 5.627 -13.011 -3.066 1.00 0.00 H new ATOM 0 HB VAL A 22 5.373 -14.285 -0.543 1.00 0.00 H new ATOM 0 HG11 VAL A 22 4.269 -16.407 -1.098 1.00 0.00 H new ATOM 0 HG12 VAL A 22 3.140 -15.032 -1.142 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.757 -15.726 -2.660 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.635 -16.094 -1.657 1.00 0.00 H new ATOM 0 HG22 VAL A 22 6.245 -15.378 -3.239 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.263 -14.484 -2.085 1.00 0.00 H new ATOM 356 N ASN A 23 2.480 -13.633 -2.271 1.00 0.00 N ATOM 357 CA ASN A 23 1.145 -13.803 -2.822 1.00 0.00 C ATOM 358 C ASN A 23 0.137 -12.930 -2.083 1.00 0.00 C ATOM 359 O ASN A 23 -1.044 -13.265 -1.991 1.00 0.00 O ATOM 360 CB ASN A 23 0.737 -15.273 -2.734 1.00 0.00 C ATOM 361 CG ASN A 23 0.173 -15.797 -4.038 1.00 0.00 C ATOM 362 OD1 ASN A 23 -1.026 -16.053 -4.152 1.00 0.00 O ATOM 363 ND2 ASN A 23 1.039 -15.961 -5.031 1.00 0.00 N ATOM 0 H ASN A 23 2.537 -13.758 -1.260 1.00 0.00 H new ATOM 0 HA ASN A 23 1.157 -13.494 -3.867 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.603 -15.871 -2.450 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.006 -15.394 -1.946 1.00 0.00 H new ATOM 0 HD21 ASN A 23 0.719 -16.312 -5.934 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.024 -15.736 -4.891 1.00 0.00 H new ATOM 370 N CYS A 24 0.615 -11.807 -1.556 1.00 0.00 N ATOM 371 CA CYS A 24 -0.238 -10.880 -0.822 1.00 0.00 C ATOM 372 C CYS A 24 -0.592 -9.673 -1.684 1.00 0.00 C ATOM 373 O CYS A 24 -0.169 -8.551 -1.403 1.00 0.00 O ATOM 374 CB CYS A 24 0.461 -10.419 0.458 1.00 0.00 C ATOM 375 SG CYS A 24 -0.669 -9.773 1.733 1.00 0.00 S ATOM 0 H CYS A 24 1.591 -11.517 -1.624 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.159 -11.400 -0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.021 -11.256 0.875 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.186 -9.645 0.205 1.00 0.00 H new ATOM 380 N ARG A 25 -1.371 -9.908 -2.735 1.00 0.00 N ATOM 381 CA ARG A 25 -1.780 -8.838 -3.637 1.00 0.00 C ATOM 382 C ARG A 25 -1.562 -7.473 -2.991 1.00 0.00 C ATOM 383 O ARG A 25 -1.947 -7.251 -1.843 1.00 0.00 O ATOM 384 CB ARG A 25 -3.250 -9.003 -4.027 1.00 0.00 C ATOM 385 CG ARG A 25 -3.463 -9.911 -5.227 1.00 0.00 C ATOM 386 CD ARG A 25 -2.332 -9.778 -6.233 1.00 0.00 C ATOM 387 NE ARG A 25 -2.214 -10.961 -7.082 1.00 0.00 N ATOM 388 CZ ARG A 25 -1.815 -12.149 -6.638 1.00 0.00 C ATOM 389 NH1 ARG A 25 -1.502 -12.310 -5.359 1.00 0.00 N ATOM 390 NH2 ARG A 25 -1.733 -13.177 -7.471 1.00 0.00 N ATOM 0 H ARG A 25 -1.731 -10.830 -2.983 1.00 0.00 H new ATOM 0 HA ARG A 25 -1.166 -8.898 -4.536 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.800 -9.405 -3.176 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.672 -8.022 -4.245 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.535 -10.946 -4.893 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.410 -9.665 -5.708 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.502 -8.900 -6.856 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.393 -9.616 -5.704 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.451 -10.871 -8.070 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -1.567 -11.522 -4.715 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.196 -13.222 -5.020 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.976 -13.057 -8.454 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.427 -14.088 -7.129 1.00 0.00 H new ATOM 404 N GLU A 26 -0.939 -6.565 -3.733 1.00 0.00 N ATOM 405 CA GLU A 26 -0.668 -5.223 -3.230 1.00 0.00 C ATOM 406 C GLU A 26 -1.651 -4.212 -3.808 1.00 0.00 C ATOM 407 O GLU A 26 -2.161 -4.387 -4.915 1.00 0.00 O ATOM 408 CB GLU A 26 0.766 -4.810 -3.569 1.00 0.00 C ATOM 409 CG GLU A 26 0.887 -3.376 -4.060 1.00 0.00 C ATOM 410 CD GLU A 26 2.328 -2.914 -4.161 1.00 0.00 C ATOM 411 OE1 GLU A 26 2.904 -2.532 -3.120 1.00 0.00 O ATOM 412 OE2 GLU A 26 2.880 -2.933 -5.281 1.00 0.00 O ATOM 0 H GLU A 26 -0.612 -6.733 -4.684 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.790 -5.238 -2.147 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.390 -4.936 -2.684 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.157 -5.481 -4.334 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.412 -3.289 -5.037 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.345 -2.717 -3.382 1.00 0.00 H new ATOM 419 N ILE A 27 -1.913 -3.152 -3.050 1.00 0.00 N ATOM 420 CA ILE A 27 -2.833 -2.109 -3.481 1.00 0.00 C ATOM 421 C ILE A 27 -2.083 -0.841 -3.872 1.00 0.00 C ATOM 422 O ILE A 27 -1.965 0.091 -3.077 1.00 0.00 O ATOM 423 CB ILE A 27 -3.851 -1.766 -2.377 1.00 0.00 C ATOM 424 CG1 ILE A 27 -5.020 -2.752 -2.404 1.00 0.00 C ATOM 425 CG2 ILE A 27 -4.351 -0.340 -2.541 1.00 0.00 C ATOM 426 CD1 ILE A 27 -5.762 -2.844 -1.089 1.00 0.00 C ATOM 0 H ILE A 27 -1.499 -2.994 -2.131 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.365 -2.497 -4.350 1.00 0.00 H new ATOM 0 HB ILE A 27 -3.355 -1.847 -1.410 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.718 -2.454 -3.186 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.645 -3.740 -2.671 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.069 -0.113 -1.753 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.510 0.350 -2.475 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.833 -0.233 -3.513 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.578 -3.561 -1.181 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -5.077 -3.172 -0.307 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.167 -1.866 -0.830 1.00 0.00 H new ATOM 438 N PHE A 28 -1.580 -0.812 -5.100 1.00 0.00 N ATOM 439 CA PHE A 28 -0.842 0.344 -5.598 1.00 0.00 C ATOM 440 C PHE A 28 -1.482 1.641 -5.119 1.00 0.00 C ATOM 441 O PHE A 28 -0.938 2.343 -4.267 1.00 0.00 O ATOM 442 CB PHE A 28 -0.803 0.324 -7.127 1.00 0.00 C ATOM 443 CG PHE A 28 -1.235 -0.986 -7.722 1.00 0.00 C ATOM 444 CD1 PHE A 28 -2.578 -1.266 -7.910 1.00 0.00 C ATOM 445 CD2 PHE A 28 -0.297 -1.935 -8.094 1.00 0.00 C ATOM 446 CE1 PHE A 28 -2.979 -2.471 -8.456 1.00 0.00 C ATOM 447 CE2 PHE A 28 -0.692 -3.142 -8.641 1.00 0.00 C ATOM 448 CZ PHE A 28 -2.035 -3.410 -8.823 1.00 0.00 C ATOM 0 H PHE A 28 -1.669 -1.576 -5.770 1.00 0.00 H new ATOM 0 HA PHE A 28 0.175 0.292 -5.210 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -1.446 1.117 -7.509 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.211 0.548 -7.459 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.321 -0.535 -7.627 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.754 -1.730 -7.955 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -4.030 -2.678 -8.595 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.049 -3.875 -8.926 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.346 -4.351 -9.251 1.00 0.00 H new ATOM 458 N LEU A 29 -2.643 1.949 -5.682 1.00 0.00 N ATOM 459 CA LEU A 29 -3.381 3.156 -5.336 1.00 0.00 C ATOM 460 C LEU A 29 -3.005 3.669 -3.948 1.00 0.00 C ATOM 461 O LEU A 29 -2.720 4.853 -3.770 1.00 0.00 O ATOM 462 CB LEU A 29 -4.880 2.876 -5.396 1.00 0.00 C ATOM 463 CG LEU A 29 -5.398 2.452 -6.770 1.00 0.00 C ATOM 464 CD1 LEU A 29 -6.389 1.306 -6.638 1.00 0.00 C ATOM 465 CD2 LEU A 29 -6.037 3.632 -7.486 1.00 0.00 C ATOM 0 H LEU A 29 -3.098 1.371 -6.389 1.00 0.00 H new ATOM 0 HA LEU A 29 -3.119 3.929 -6.059 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.118 2.093 -4.676 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.416 3.772 -5.082 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.552 2.106 -7.364 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.746 1.018 -7.627 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.899 0.454 -6.167 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -7.233 1.623 -6.025 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -6.400 3.312 -8.463 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.871 4.008 -6.894 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -5.298 4.423 -7.615 1.00 0.00 H new ATOM 477 N ALA A 30 -3.022 2.774 -2.969 1.00 0.00 N ATOM 478 CA ALA A 30 -2.698 3.142 -1.595 1.00 0.00 C ATOM 479 C ALA A 30 -1.259 2.784 -1.240 1.00 0.00 C ATOM 480 O ALA A 30 -0.631 1.953 -1.897 1.00 0.00 O ATOM 481 CB ALA A 30 -3.654 2.461 -0.630 1.00 0.00 C ATOM 0 H ALA A 30 -3.256 1.790 -3.099 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.805 4.223 -1.510 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.402 2.744 0.392 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.676 2.771 -0.851 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -3.571 1.380 -0.738 1.00 0.00 H new ATOM 487 N ASP A 31 -0.748 3.418 -0.189 1.00 0.00 N ATOM 488 CA ASP A 31 0.612 3.175 0.272 1.00 0.00 C ATOM 489 C ASP A 31 0.610 2.647 1.698 1.00 0.00 C ATOM 490 O ASP A 31 -0.447 2.424 2.285 1.00 0.00 O ATOM 491 CB ASP A 31 1.439 4.460 0.192 1.00 0.00 C ATOM 492 CG ASP A 31 1.954 4.729 -1.209 1.00 0.00 C ATOM 493 OD1 ASP A 31 1.850 3.824 -2.064 1.00 0.00 O ATOM 494 OD2 ASP A 31 2.461 5.844 -1.451 1.00 0.00 O ATOM 0 H ASP A 31 -1.260 4.108 0.361 1.00 0.00 H new ATOM 0 HA ASP A 31 1.062 2.423 -0.377 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.830 5.302 0.520 1.00 0.00 H new ATOM 0 HB3 ASP A 31 2.282 4.390 0.879 1.00 0.00 H new ATOM 499 N CYS A 32 1.799 2.454 2.253 1.00 0.00 N ATOM 500 CA CYS A 32 1.923 1.958 3.610 1.00 0.00 C ATOM 501 C CYS A 32 2.184 3.108 4.567 1.00 0.00 C ATOM 502 O CYS A 32 1.750 4.235 4.330 1.00 0.00 O ATOM 503 CB CYS A 32 3.052 0.930 3.710 1.00 0.00 C ATOM 504 SG CYS A 32 2.477 -0.770 4.014 1.00 0.00 S ATOM 0 H CYS A 32 2.686 2.634 1.783 1.00 0.00 H new ATOM 0 HA CYS A 32 0.986 1.472 3.883 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.629 0.948 2.786 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.727 1.224 4.513 1.00 0.00 H new ATOM 509 N TYR A 33 2.882 2.818 5.649 1.00 0.00 N ATOM 510 CA TYR A 33 3.186 3.822 6.642 1.00 0.00 C ATOM 511 C TYR A 33 4.550 3.560 7.261 1.00 0.00 C ATOM 512 O TYR A 33 5.063 4.361 8.042 1.00 0.00 O ATOM 513 CB TYR A 33 2.113 3.796 7.711 1.00 0.00 C ATOM 514 CG TYR A 33 1.057 4.861 7.528 1.00 0.00 C ATOM 515 CD1 TYR A 33 0.315 4.938 6.354 1.00 0.00 C ATOM 516 CD2 TYR A 33 0.799 5.786 8.528 1.00 0.00 C ATOM 517 CE1 TYR A 33 -0.651 5.910 6.185 1.00 0.00 C ATOM 518 CE2 TYR A 33 -0.166 6.761 8.368 1.00 0.00 C ATOM 519 CZ TYR A 33 -0.888 6.819 7.195 1.00 0.00 C ATOM 520 OH TYR A 33 -1.851 7.789 7.032 1.00 0.00 O ATOM 0 H TYR A 33 3.249 1.890 5.860 1.00 0.00 H new ATOM 0 HA TYR A 33 3.210 4.804 6.170 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.634 2.817 7.711 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.580 3.922 8.688 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.497 4.226 5.562 1.00 0.00 H new ATOM 0 HD2 TYR A 33 1.363 5.743 9.448 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.218 5.958 5.267 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.354 7.474 9.157 1.00 0.00 H new ATOM 0 HH TYR A 33 -1.893 8.347 7.837 1.00 0.00 H new ATOM 530 N ASN A 34 5.122 2.422 6.900 1.00 0.00 N ATOM 531 CA ASN A 34 6.420 2.013 7.400 1.00 0.00 C ATOM 532 C ASN A 34 7.536 2.540 6.503 1.00 0.00 C ATOM 533 O ASN A 34 7.748 3.748 6.402 1.00 0.00 O ATOM 534 CB ASN A 34 6.477 0.489 7.456 1.00 0.00 C ATOM 535 CG ASN A 34 5.948 -0.065 8.760 1.00 0.00 C ATOM 536 OD1 ASN A 34 4.797 -0.719 8.693 1.00 0.00 O flip ATOM 537 ND2 ASN A 34 6.565 0.091 9.814 1.00 0.00 N flip ATOM 0 H ASN A 34 4.698 1.758 6.252 1.00 0.00 H new ATOM 0 HA ASN A 34 6.561 2.427 8.399 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.899 0.077 6.629 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.508 0.162 7.318 1.00 0.00 H new ATOM 0 HD21 ASN A 34 7.448 0.602 9.817 1.00 0.00 H new ATOM 0 HD22 ASN A 34 6.193 -0.291 10.684 1.00 0.00 H new ATOM 544 N ASP A 35 8.238 1.623 5.849 1.00 0.00 N ATOM 545 CA ASP A 35 9.328 1.984 4.953 1.00 0.00 C ATOM 546 C ASP A 35 9.507 0.920 3.879 1.00 0.00 C ATOM 547 O ASP A 35 9.878 1.219 2.744 1.00 0.00 O ATOM 548 CB ASP A 35 10.628 2.167 5.736 1.00 0.00 C ATOM 549 CG ASP A 35 11.745 2.730 4.879 1.00 0.00 C ATOM 550 OD1 ASP A 35 11.599 3.868 4.386 1.00 0.00 O ATOM 551 OD2 ASP A 35 12.766 2.033 4.702 1.00 0.00 O ATOM 0 H ASP A 35 8.070 0.620 5.923 1.00 0.00 H new ATOM 0 HA ASP A 35 9.077 2.929 4.471 1.00 0.00 H new ATOM 0 HB2 ASP A 35 10.450 2.834 6.580 1.00 0.00 H new ATOM 0 HB3 ASP A 35 10.939 1.207 6.148 1.00 0.00 H new ATOM 556 N GLY A 36 9.229 -0.324 4.248 1.00 0.00 N ATOM 557 CA GLY A 36 9.351 -1.422 3.312 1.00 0.00 C ATOM 558 C GLY A 36 8.067 -2.217 3.205 1.00 0.00 C ATOM 559 O GLY A 36 8.050 -3.315 2.649 1.00 0.00 O ATOM 0 H GLY A 36 8.920 -0.591 5.183 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.621 -1.034 2.330 1.00 0.00 H new ATOM 0 HA3 GLY A 36 10.160 -2.080 3.628 1.00 0.00 H new ATOM 563 N GLN A 37 6.986 -1.658 3.742 1.00 0.00 N ATOM 564 CA GLN A 37 5.688 -2.319 3.708 1.00 0.00 C ATOM 565 C GLN A 37 4.756 -1.644 2.709 1.00 0.00 C ATOM 566 O GLN A 37 4.771 -0.424 2.555 1.00 0.00 O ATOM 567 CB GLN A 37 5.053 -2.313 5.101 1.00 0.00 C ATOM 568 CG GLN A 37 5.970 -2.844 6.190 1.00 0.00 C ATOM 569 CD GLN A 37 5.421 -4.090 6.858 1.00 0.00 C ATOM 570 OE1 GLN A 37 5.676 -5.210 6.414 1.00 0.00 O ATOM 571 NE2 GLN A 37 4.662 -3.902 7.932 1.00 0.00 N ATOM 0 H GLN A 37 6.985 -0.749 4.205 1.00 0.00 H new ATOM 0 HA GLN A 37 5.843 -3.350 3.390 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.757 -1.294 5.352 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.143 -2.913 5.079 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.947 -3.067 5.761 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.121 -2.070 6.942 1.00 0.00 H new ATOM 0 HE21 GLN A 37 4.476 -2.956 8.266 1.00 0.00 H new ATOM 0 HE22 GLN A 37 4.265 -4.703 8.423 1.00 0.00 H new ATOM 580 N LYS A 38 3.943 -2.449 2.034 1.00 0.00 N ATOM 581 CA LYS A 38 2.998 -1.937 1.049 1.00 0.00 C ATOM 582 C LYS A 38 1.577 -2.375 1.390 1.00 0.00 C ATOM 583 O LYS A 38 1.338 -2.969 2.442 1.00 0.00 O ATOM 584 CB LYS A 38 3.373 -2.425 -0.352 1.00 0.00 C ATOM 585 CG LYS A 38 4.079 -3.771 -0.357 1.00 0.00 C ATOM 586 CD LYS A 38 3.171 -4.874 -0.877 1.00 0.00 C ATOM 587 CE LYS A 38 3.561 -5.300 -2.283 1.00 0.00 C ATOM 588 NZ LYS A 38 3.392 -6.765 -2.487 1.00 0.00 N ATOM 0 H LYS A 38 3.920 -3.462 2.152 1.00 0.00 H new ATOM 0 HA LYS A 38 3.041 -0.848 1.068 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.469 -2.496 -0.957 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.017 -1.684 -0.826 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.973 -3.712 -0.977 1.00 0.00 H new ATOM 0 HG3 LYS A 38 4.407 -4.015 0.653 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.221 -5.733 -0.208 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.138 -4.528 -0.874 1.00 0.00 H new ATOM 0 HE2 LYS A 38 2.952 -4.760 -3.008 1.00 0.00 H new ATOM 0 HE3 LYS A 38 4.599 -5.025 -2.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 3.669 -7.014 -3.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.992 -7.281 -1.813 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 2.397 -7.024 -2.333 1.00 0.00 H new ATOM 602 N CYS A 39 0.638 -2.081 0.498 1.00 0.00 N ATOM 603 CA CYS A 39 -0.755 -2.450 0.714 1.00 0.00 C ATOM 604 C CYS A 39 -1.047 -3.837 0.151 1.00 0.00 C ATOM 605 O CYS A 39 -0.448 -4.254 -0.839 1.00 0.00 O ATOM 606 CB CYS A 39 -1.683 -1.421 0.066 1.00 0.00 C ATOM 607 SG CYS A 39 -3.414 -1.532 0.624 1.00 0.00 S ATOM 0 H CYS A 39 0.815 -1.590 -0.378 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.935 -2.469 1.789 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.306 -0.421 0.280 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.652 -1.549 -1.016 1.00 0.00 H new ATOM 612 N CYS A 40 -1.973 -4.544 0.789 1.00 0.00 N ATOM 613 CA CYS A 40 -2.350 -5.883 0.350 1.00 0.00 C ATOM 614 C CYS A 40 -3.855 -6.087 0.478 1.00 0.00 C ATOM 615 O CYS A 40 -4.514 -5.426 1.281 1.00 0.00 O ATOM 616 CB CYS A 40 -1.609 -6.942 1.166 1.00 0.00 C ATOM 617 SG CYS A 40 -1.998 -8.656 0.681 1.00 0.00 S ATOM 0 H CYS A 40 -2.477 -4.213 1.612 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.071 -5.987 -0.699 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.536 -6.781 1.063 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.852 -6.809 2.220 1.00 0.00 H new ATOM 622 N ARG A 41 -4.394 -7.005 -0.315 1.00 0.00 N ATOM 623 CA ARG A 41 -5.822 -7.293 -0.284 1.00 0.00 C ATOM 624 C ARG A 41 -6.190 -8.062 0.978 1.00 0.00 C ATOM 625 O ARG A 41 -6.909 -9.060 0.925 1.00 0.00 O ATOM 626 CB ARG A 41 -6.234 -8.090 -1.523 1.00 0.00 C ATOM 627 CG ARG A 41 -7.113 -7.307 -2.485 1.00 0.00 C ATOM 628 CD ARG A 41 -6.838 -7.692 -3.930 1.00 0.00 C ATOM 629 NE ARG A 41 -5.640 -7.041 -4.450 1.00 0.00 N ATOM 630 CZ ARG A 41 -5.236 -7.142 -5.712 1.00 0.00 C ATOM 631 NH1 ARG A 41 -5.933 -7.865 -6.577 1.00 0.00 N ATOM 632 NH2 ARG A 41 -4.135 -6.519 -6.110 1.00 0.00 N ATOM 0 H ARG A 41 -3.865 -7.562 -0.986 1.00 0.00 H new ATOM 0 HA ARG A 41 -6.359 -6.345 -0.281 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.337 -8.418 -2.048 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -6.765 -8.988 -1.207 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.162 -7.490 -2.252 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.938 -6.239 -2.352 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -6.723 -8.774 -4.002 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -7.695 -7.421 -4.547 1.00 0.00 H new ATOM 0 HE ARG A 41 -5.082 -6.477 -3.809 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -6.781 -8.345 -6.274 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -5.622 -7.942 -7.545 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.597 -5.961 -5.447 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -3.826 -6.598 -7.079 1.00 0.00 H new ATOM 646 N LYS A 42 -5.689 -7.588 2.113 1.00 0.00 N ATOM 647 CA LYS A 42 -5.960 -8.224 3.393 1.00 0.00 C ATOM 648 C LYS A 42 -5.660 -9.719 3.334 1.00 0.00 C ATOM 649 O LYS A 42 -5.489 -10.329 4.411 1.00 0.00 O ATOM 650 CB LYS A 42 -7.418 -7.999 3.800 1.00 0.00 C ATOM 651 CG LYS A 42 -7.582 -7.019 4.950 1.00 0.00 C ATOM 652 CD LYS A 42 -6.765 -5.757 4.728 1.00 0.00 C ATOM 653 CE LYS A 42 -7.126 -4.675 5.734 1.00 0.00 C ATOM 654 NZ LYS A 42 -8.517 -4.180 5.541 1.00 0.00 N ATOM 655 OXT LYS A 42 -5.599 -10.266 2.214 1.00 0.00 O ATOM 0 H LYS A 42 -5.092 -6.763 2.171 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.308 -7.771 4.140 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.975 -7.632 2.938 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -7.860 -8.955 4.082 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.635 -6.758 5.059 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.273 -7.494 5.881 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.703 -5.991 4.809 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.934 -5.386 3.717 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -7.017 -5.068 6.745 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -6.428 -3.843 5.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -8.592 -3.206 5.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.754 -4.196 4.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -9.178 -4.791 6.061 1.00 0.00 H new