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 18 HIS : no HD1:sc= 0 X(o=-0.15,f=-0.15) USER MOD Set 1.2: A 37 GLN : amide:sc= -0.147 K(o=-0.15,f=-0.91) USER MOD Single : A 11 SER OG : rot -143:sc= 0.78 USER MOD Single : A 13 ASN : amide:sc= -0.5 X(o=-0.5,f=-0.68) USER MOD Single : A 19 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.115) USER MOD Single : A 21 THR OG1 : rot -16:sc= -0.928! USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 70:sc= 0.752 USER MOD Single : A 34 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ -117:sc= 0 (180deg=-0.348) USER MOD Single : A 42 LYS NZ :NH3+ -165:sc= -0.136 (180deg=-0.457) USER MOD ----------------------------------------------------------------- ATOM 136 N ASP A 8 -3.301 6.462 2.144 1.00 0.00 N ATOM 137 CA ASP A 8 -2.892 5.437 3.084 1.00 0.00 C ATOM 138 C ASP A 8 -3.573 4.107 2.777 1.00 0.00 C ATOM 139 O ASP A 8 -4.727 4.073 2.349 1.00 0.00 O ATOM 140 CB ASP A 8 -3.228 5.888 4.502 1.00 0.00 C ATOM 141 CG ASP A 8 -3.838 7.276 4.535 1.00 0.00 C ATOM 142 OD1 ASP A 8 -5.027 7.412 4.180 1.00 0.00 O ATOM 143 OD2 ASP A 8 -3.126 8.228 4.919 1.00 0.00 O ATOM 0 HA ASP A 8 -1.816 5.289 2.993 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -3.922 5.178 4.952 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -2.322 5.877 5.109 1.00 0.00 H new ATOM 148 N CYS A 9 -2.849 3.014 2.996 1.00 0.00 N ATOM 149 CA CYS A 9 -3.378 1.680 2.741 1.00 0.00 C ATOM 150 C CYS A 9 -4.512 1.347 3.704 1.00 0.00 C ATOM 151 O CYS A 9 -5.588 0.919 3.288 1.00 0.00 O ATOM 152 CB CYS A 9 -2.268 0.637 2.868 1.00 0.00 C ATOM 153 SG CYS A 9 -2.852 -1.087 2.775 1.00 0.00 S ATOM 0 H CYS A 9 -1.893 3.027 3.350 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.772 1.664 1.725 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.535 0.804 2.079 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.753 0.784 3.817 1.00 0.00 H new ATOM 158 N GLU A 10 -4.263 1.540 4.993 1.00 0.00 N ATOM 159 CA GLU A 10 -5.263 1.253 6.014 1.00 0.00 C ATOM 160 C GLU A 10 -6.459 2.194 5.896 1.00 0.00 C ATOM 161 O GLU A 10 -7.586 1.822 6.225 1.00 0.00 O ATOM 162 CB GLU A 10 -4.644 1.367 7.409 1.00 0.00 C ATOM 163 CG GLU A 10 -5.105 0.282 8.368 1.00 0.00 C ATOM 164 CD GLU A 10 -6.605 0.063 8.326 1.00 0.00 C ATOM 165 OE1 GLU A 10 -7.084 -0.579 7.367 1.00 0.00 O ATOM 166 OE2 GLU A 10 -7.300 0.534 9.250 1.00 0.00 O ATOM 0 H GLU A 10 -3.378 1.894 5.356 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.616 0.233 5.860 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -3.558 1.325 7.320 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.892 2.342 7.829 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.599 -0.652 8.124 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.809 0.550 9.382 1.00 0.00 H new ATOM 173 N SER A 11 -6.211 3.413 5.427 1.00 0.00 N ATOM 174 CA SER A 11 -7.272 4.401 5.271 1.00 0.00 C ATOM 175 C SER A 11 -8.179 4.044 4.101 1.00 0.00 C ATOM 176 O SER A 11 -9.245 4.634 3.924 1.00 0.00 O ATOM 177 CB SER A 11 -6.674 5.793 5.062 1.00 0.00 C ATOM 178 OG SER A 11 -6.965 6.285 3.765 1.00 0.00 O ATOM 0 H SER A 11 -5.286 3.740 5.149 1.00 0.00 H new ATOM 0 HA SER A 11 -7.870 4.403 6.183 1.00 0.00 H new ATOM 0 HB2 SER A 11 -7.070 6.478 5.811 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.594 5.753 5.205 1.00 0.00 H new ATOM 0 HG SER A 11 -6.196 6.790 3.426 1.00 0.00 H new ATOM 184 N ILE A 12 -7.748 3.074 3.303 1.00 0.00 N ATOM 185 CA ILE A 12 -8.515 2.638 2.148 1.00 0.00 C ATOM 186 C ILE A 12 -9.114 1.256 2.377 1.00 0.00 C ATOM 187 O ILE A 12 -9.737 0.679 1.485 1.00 0.00 O ATOM 188 CB ILE A 12 -7.638 2.598 0.891 1.00 0.00 C ATOM 189 CG1 ILE A 12 -6.236 2.096 1.233 1.00 0.00 C ATOM 190 CG2 ILE A 12 -7.571 3.974 0.250 1.00 0.00 C ATOM 191 CD1 ILE A 12 -6.008 0.646 0.866 1.00 0.00 C ATOM 0 H ILE A 12 -6.869 2.575 3.437 1.00 0.00 H new ATOM 0 HA ILE A 12 -9.320 3.359 2.005 1.00 0.00 H new ATOM 0 HB ILE A 12 -8.085 1.906 0.177 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.501 2.713 0.716 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -6.064 2.224 2.302 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -6.945 3.930 -0.641 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -8.575 4.296 -0.027 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -7.145 4.685 0.958 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.992 0.357 1.137 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -6.719 0.019 1.403 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -6.148 0.516 -0.207 1.00 0.00 H new ATOM 203 N ASN A 13 -8.917 0.732 3.578 1.00 0.00 N ATOM 204 CA ASN A 13 -9.431 -0.584 3.938 1.00 0.00 C ATOM 205 C ASN A 13 -8.519 -1.689 3.414 1.00 0.00 C ATOM 206 O ASN A 13 -8.988 -2.742 2.980 1.00 0.00 O ATOM 207 CB ASN A 13 -10.845 -0.773 3.386 1.00 0.00 C ATOM 208 CG ASN A 13 -11.509 -2.029 3.915 1.00 0.00 C ATOM 209 OD1 ASN A 13 -11.494 -2.294 5.118 1.00 0.00 O ATOM 210 ND2 ASN A 13 -12.095 -2.811 3.016 1.00 0.00 N ATOM 0 H ASN A 13 -8.402 1.200 4.324 1.00 0.00 H new ATOM 0 HA ASN A 13 -9.461 -0.647 5.026 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -11.453 0.093 3.647 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -10.804 -0.818 2.298 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -12.557 -3.671 3.312 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -12.083 -2.552 2.030 1.00 0.00 H new ATOM 217 N GLY A 14 -7.215 -1.443 3.465 1.00 0.00 N ATOM 218 CA GLY A 14 -6.253 -2.424 3.000 1.00 0.00 C ATOM 219 C GLY A 14 -5.288 -2.838 4.092 1.00 0.00 C ATOM 220 O GLY A 14 -5.262 -2.235 5.165 1.00 0.00 O ATOM 0 H GLY A 14 -6.806 -0.579 3.821 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.782 -3.303 2.632 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -5.694 -2.013 2.160 1.00 0.00 H new ATOM 224 N VAL A 15 -4.492 -3.867 3.823 1.00 0.00 N ATOM 225 CA VAL A 15 -3.525 -4.352 4.797 1.00 0.00 C ATOM 226 C VAL A 15 -2.118 -3.894 4.442 1.00 0.00 C ATOM 227 O VAL A 15 -1.836 -3.560 3.292 1.00 0.00 O ATOM 228 CB VAL A 15 -3.553 -5.889 4.898 1.00 0.00 C ATOM 229 CG1 VAL A 15 -3.244 -6.518 3.551 1.00 0.00 C ATOM 230 CG2 VAL A 15 -2.580 -6.376 5.958 1.00 0.00 C ATOM 0 H VAL A 15 -4.498 -4.379 2.941 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.805 -3.932 5.763 1.00 0.00 H new ATOM 0 HB VAL A 15 -4.556 -6.195 5.195 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.268 -7.604 3.642 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.988 -6.198 2.821 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -2.254 -6.204 3.221 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -2.616 -7.464 6.013 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.570 -6.059 5.698 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -2.855 -5.955 6.925 1.00 0.00 H new ATOM 240 N CYS A 16 -1.238 -3.869 5.435 1.00 0.00 N ATOM 241 CA CYS A 16 0.135 -3.439 5.215 1.00 0.00 C ATOM 242 C CYS A 16 1.113 -4.593 5.403 1.00 0.00 C ATOM 243 O CYS A 16 1.507 -4.913 6.524 1.00 0.00 O ATOM 244 CB CYS A 16 0.491 -2.291 6.159 1.00 0.00 C ATOM 245 SG CYS A 16 0.560 -0.662 5.347 1.00 0.00 S ATOM 0 H CYS A 16 -1.450 -4.140 6.395 1.00 0.00 H new ATOM 0 HA CYS A 16 0.214 -3.091 4.185 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.243 -2.254 6.964 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.457 -2.498 6.619 1.00 0.00 H new ATOM 250 N ARG A 17 1.506 -5.207 4.293 1.00 0.00 N ATOM 251 CA ARG A 17 2.445 -6.320 4.325 1.00 0.00 C ATOM 252 C ARG A 17 3.820 -5.868 3.847 1.00 0.00 C ATOM 253 O ARG A 17 4.047 -4.679 3.626 1.00 0.00 O ATOM 254 CB ARG A 17 1.938 -7.470 3.452 1.00 0.00 C ATOM 255 CG ARG A 17 2.645 -8.789 3.711 1.00 0.00 C ATOM 256 CD ARG A 17 2.527 -9.207 5.168 1.00 0.00 C ATOM 257 NE ARG A 17 1.136 -9.309 5.598 1.00 0.00 N ATOM 258 CZ ARG A 17 0.594 -10.423 6.077 1.00 0.00 C ATOM 259 NH1 ARG A 17 1.324 -11.525 6.188 1.00 0.00 N ATOM 260 NH2 ARG A 17 -0.680 -10.437 6.448 1.00 0.00 N ATOM 0 H ARG A 17 1.188 -4.952 3.358 1.00 0.00 H new ATOM 0 HA ARG A 17 2.529 -6.671 5.354 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.869 -7.601 3.623 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.062 -7.201 2.403 1.00 0.00 H new ATOM 0 HG2 ARG A 17 2.218 -9.563 3.073 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.697 -8.698 3.441 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.022 -10.168 5.310 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.048 -8.484 5.796 1.00 0.00 H new ATOM 0 HE ARG A 17 0.548 -8.479 5.527 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.304 -11.518 5.905 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.905 -12.379 6.556 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.245 -9.591 6.365 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.095 -11.293 6.816 1.00 0.00 H new ATOM 274 N HIS A 18 4.732 -6.817 3.683 1.00 0.00 N ATOM 275 CA HIS A 18 6.078 -6.500 3.226 1.00 0.00 C ATOM 276 C HIS A 18 6.096 -6.277 1.721 1.00 0.00 C ATOM 277 O HIS A 18 5.589 -7.096 0.954 1.00 0.00 O ATOM 278 CB HIS A 18 7.049 -7.619 3.594 1.00 0.00 C ATOM 279 CG HIS A 18 8.307 -7.128 4.242 1.00 0.00 C ATOM 280 ND1 HIS A 18 9.454 -6.840 3.535 1.00 0.00 N ATOM 281 CD2 HIS A 18 8.592 -6.871 5.541 1.00 0.00 C ATOM 282 CE1 HIS A 18 10.392 -6.428 4.369 1.00 0.00 C ATOM 283 NE2 HIS A 18 9.895 -6.437 5.592 1.00 0.00 N ATOM 0 H HIS A 18 4.565 -7.808 3.859 1.00 0.00 H new ATOM 0 HA HIS A 18 6.393 -5.582 3.722 1.00 0.00 H new ATOM 0 HB2 HIS A 18 6.550 -8.315 4.268 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.307 -8.176 2.694 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.921 -6.986 6.380 1.00 0.00 H new ATOM 0 HE1 HIS A 18 11.395 -6.134 4.097 1.00 0.00 H new ATOM 0 HE2 HIS A 18 10.397 -6.166 6.438 1.00 0.00 H new ATOM 292 N LYS A 19 6.684 -5.165 1.307 1.00 0.00 N ATOM 293 CA LYS A 19 6.773 -4.833 -0.108 1.00 0.00 C ATOM 294 C LYS A 19 7.489 -5.941 -0.869 1.00 0.00 C ATOM 295 O LYS A 19 7.785 -5.808 -2.056 1.00 0.00 O ATOM 296 CB LYS A 19 7.499 -3.500 -0.301 1.00 0.00 C ATOM 297 CG LYS A 19 8.829 -3.630 -1.021 1.00 0.00 C ATOM 298 CD LYS A 19 9.812 -4.473 -0.227 1.00 0.00 C ATOM 299 CE LYS A 19 11.212 -3.882 -0.266 1.00 0.00 C ATOM 300 NZ LYS A 19 11.701 -3.706 -1.661 1.00 0.00 N ATOM 0 H LYS A 19 7.107 -4.477 1.930 1.00 0.00 H new ATOM 0 HA LYS A 19 5.762 -4.736 -0.504 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.856 -2.824 -0.864 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.667 -3.043 0.674 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.671 -4.080 -2.001 1.00 0.00 H new ATOM 0 HG3 LYS A 19 9.251 -2.639 -1.190 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.476 -4.548 0.807 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.832 -5.486 -0.629 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.214 -2.919 0.244 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.896 -4.532 0.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 12.720 -3.497 -1.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.534 -4.579 -2.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 11.191 -2.919 -2.111 1.00 0.00 H new ATOM 314 N ASP A 20 7.757 -7.039 -0.170 1.00 0.00 N ATOM 315 CA ASP A 20 8.432 -8.185 -0.763 1.00 0.00 C ATOM 316 C ASP A 20 7.780 -9.483 -0.298 1.00 0.00 C ATOM 317 O ASP A 20 8.392 -10.549 -0.338 1.00 0.00 O ATOM 318 CB ASP A 20 9.916 -8.181 -0.390 1.00 0.00 C ATOM 319 CG ASP A 20 10.812 -8.484 -1.576 1.00 0.00 C ATOM 320 OD1 ASP A 20 10.434 -9.341 -2.402 1.00 0.00 O ATOM 321 OD2 ASP A 20 11.891 -7.864 -1.677 1.00 0.00 O ATOM 0 H ASP A 20 7.515 -7.158 0.814 1.00 0.00 H new ATOM 0 HA ASP A 20 8.343 -8.115 -1.847 1.00 0.00 H new ATOM 0 HB2 ASP A 20 10.181 -7.208 0.023 1.00 0.00 H new ATOM 0 HB3 ASP A 20 10.093 -8.918 0.393 1.00 0.00 H new ATOM 326 N THR A 21 6.530 -9.378 0.144 1.00 0.00 N ATOM 327 CA THR A 21 5.786 -10.532 0.621 1.00 0.00 C ATOM 328 C THR A 21 5.984 -11.723 -0.306 1.00 0.00 C ATOM 329 O THR A 21 7.063 -12.313 -0.354 1.00 0.00 O ATOM 330 CB THR A 21 4.299 -10.192 0.724 1.00 0.00 C ATOM 331 OG1 THR A 21 4.120 -8.852 1.146 1.00 0.00 O ATOM 332 CG2 THR A 21 3.549 -11.081 1.688 1.00 0.00 C ATOM 0 H THR A 21 6.012 -8.500 0.180 1.00 0.00 H new ATOM 0 HA THR A 21 6.162 -10.798 1.609 1.00 0.00 H new ATOM 0 HB THR A 21 3.896 -10.348 -0.277 1.00 0.00 H new ATOM 0 HG1 THR A 21 4.960 -8.512 1.519 1.00 0.00 H new ATOM 0 HG21 THR A 21 2.500 -10.786 1.714 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.627 -12.118 1.362 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.978 -10.981 2.685 1.00 0.00 H new ATOM 340 N VAL A 22 4.934 -12.077 -1.037 1.00 0.00 N ATOM 341 CA VAL A 22 4.998 -13.201 -1.955 1.00 0.00 C ATOM 342 C VAL A 22 3.706 -13.356 -2.746 1.00 0.00 C ATOM 343 O VAL A 22 3.692 -13.218 -3.969 1.00 0.00 O ATOM 344 CB VAL A 22 5.297 -14.503 -1.191 1.00 0.00 C ATOM 345 CG1 VAL A 22 4.142 -15.491 -1.295 1.00 0.00 C ATOM 346 CG2 VAL A 22 6.584 -15.126 -1.698 1.00 0.00 C ATOM 0 H VAL A 22 4.032 -11.602 -1.010 1.00 0.00 H new ATOM 0 HA VAL A 22 5.805 -13.000 -2.659 1.00 0.00 H new ATOM 0 HB VAL A 22 5.419 -14.253 -0.137 1.00 0.00 H new ATOM 0 HG11 VAL A 22 4.389 -16.398 -0.744 1.00 0.00 H new ATOM 0 HG12 VAL A 22 3.242 -15.044 -0.874 1.00 0.00 H new ATOM 0 HG13 VAL A 22 3.968 -15.739 -2.342 1.00 0.00 H new ATOM 0 HG21 VAL A 22 6.784 -16.046 -1.149 1.00 0.00 H new ATOM 0 HG22 VAL A 22 6.486 -15.351 -2.760 1.00 0.00 H new ATOM 0 HG23 VAL A 22 7.409 -14.429 -1.550 1.00 0.00 H new ATOM 356 N ASN A 23 2.630 -13.660 -2.039 1.00 0.00 N ATOM 357 CA ASN A 23 1.333 -13.855 -2.668 1.00 0.00 C ATOM 358 C ASN A 23 0.263 -13.002 -1.994 1.00 0.00 C ATOM 359 O ASN A 23 -0.885 -13.424 -1.855 1.00 0.00 O ATOM 360 CB ASN A 23 0.949 -15.332 -2.606 1.00 0.00 C ATOM 361 CG ASN A 23 0.467 -15.863 -3.940 1.00 0.00 C ATOM 362 OD1 ASN A 23 -0.734 -15.914 -4.206 1.00 0.00 O ATOM 363 ND2 ASN A 23 1.407 -16.264 -4.789 1.00 0.00 N ATOM 0 H ASN A 23 2.629 -13.778 -1.026 1.00 0.00 H new ATOM 0 HA ASN A 23 1.403 -13.543 -3.710 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.810 -15.914 -2.276 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.166 -15.470 -1.860 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.145 -16.632 -5.703 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.391 -16.204 -4.526 1.00 0.00 H new ATOM 370 N CYS A 24 0.649 -11.800 -1.579 1.00 0.00 N ATOM 371 CA CYS A 24 -0.276 -10.884 -0.922 1.00 0.00 C ATOM 372 C CYS A 24 -0.578 -9.685 -1.814 1.00 0.00 C ATOM 373 O CYS A 24 -0.169 -8.561 -1.521 1.00 0.00 O ATOM 374 CB CYS A 24 0.304 -10.411 0.412 1.00 0.00 C ATOM 375 SG CYS A 24 -0.948 -9.810 1.592 1.00 0.00 S ATOM 0 H CYS A 24 1.596 -11.438 -1.686 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.208 -11.418 -0.735 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.854 -11.233 0.869 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.022 -9.613 0.222 1.00 0.00 H new ATOM 380 N ARG A 25 -1.297 -9.933 -2.903 1.00 0.00 N ATOM 381 CA ARG A 25 -1.654 -8.875 -3.839 1.00 0.00 C ATOM 382 C ARG A 25 -1.469 -7.501 -3.205 1.00 0.00 C ATOM 383 O ARG A 25 -1.921 -7.256 -2.086 1.00 0.00 O ATOM 384 CB ARG A 25 -3.102 -9.045 -4.304 1.00 0.00 C ATOM 385 CG ARG A 25 -3.414 -10.437 -4.829 1.00 0.00 C ATOM 386 CD ARG A 25 -4.122 -11.283 -3.783 1.00 0.00 C ATOM 387 NE ARG A 25 -4.423 -12.624 -4.277 1.00 0.00 N ATOM 388 CZ ARG A 25 -3.959 -13.736 -3.716 1.00 0.00 C ATOM 389 NH1 ARG A 25 -3.176 -13.664 -2.649 1.00 0.00 N ATOM 390 NH2 ARG A 25 -4.276 -14.920 -4.222 1.00 0.00 N ATOM 0 H ARG A 25 -1.644 -10.857 -3.159 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.991 -8.948 -4.701 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -3.770 -8.821 -3.472 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.311 -8.315 -5.086 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -4.039 -10.359 -5.719 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.489 -10.929 -5.131 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.498 -11.356 -2.893 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.047 -10.791 -3.484 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.022 -12.712 -5.098 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.929 -12.755 -2.258 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.820 -14.518 -2.219 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.877 -14.979 -5.044 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.918 -15.772 -3.789 1.00 0.00 H new ATOM 404 N GLU A 26 -0.799 -6.608 -3.925 1.00 0.00 N ATOM 405 CA GLU A 26 -0.553 -5.259 -3.431 1.00 0.00 C ATOM 406 C GLU A 26 -1.493 -4.256 -4.091 1.00 0.00 C ATOM 407 O GLU A 26 -1.989 -4.486 -5.193 1.00 0.00 O ATOM 408 CB GLU A 26 0.900 -4.856 -3.685 1.00 0.00 C ATOM 409 CG GLU A 26 1.080 -3.374 -3.970 1.00 0.00 C ATOM 410 CD GLU A 26 1.929 -3.116 -5.200 1.00 0.00 C ATOM 411 OE1 GLU A 26 1.991 -4.004 -6.076 1.00 0.00 O ATOM 412 OE2 GLU A 26 2.533 -2.026 -5.286 1.00 0.00 O ATOM 0 H GLU A 26 -0.417 -6.794 -4.852 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.742 -5.254 -2.357 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.500 -5.126 -2.816 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.285 -5.429 -4.529 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.102 -2.912 -4.105 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.542 -2.895 -3.107 1.00 0.00 H new ATOM 419 N ILE A 27 -1.734 -3.142 -3.408 1.00 0.00 N ATOM 420 CA ILE A 27 -2.612 -2.103 -3.922 1.00 0.00 C ATOM 421 C ILE A 27 -1.806 -0.937 -4.488 1.00 0.00 C ATOM 422 O ILE A 27 -1.515 0.031 -3.783 1.00 0.00 O ATOM 423 CB ILE A 27 -3.557 -1.583 -2.824 1.00 0.00 C ATOM 424 CG1 ILE A 27 -4.670 -2.597 -2.555 1.00 0.00 C ATOM 425 CG2 ILE A 27 -4.141 -0.240 -3.223 1.00 0.00 C ATOM 426 CD1 ILE A 27 -5.494 -2.279 -1.327 1.00 0.00 C ATOM 0 H ILE A 27 -1.331 -2.937 -2.494 1.00 0.00 H new ATOM 0 HA ILE A 27 -3.206 -2.547 -4.721 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.985 -1.450 -1.906 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -5.328 -2.641 -3.423 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.228 -3.587 -2.440 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.807 0.115 -2.437 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.335 0.479 -3.367 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.701 -0.348 -4.152 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -6.264 -3.040 -1.198 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.848 -2.264 -0.449 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -5.965 -1.303 -1.447 1.00 0.00 H new ATOM 438 N PHE A 28 -1.446 -1.043 -5.764 1.00 0.00 N ATOM 439 CA PHE A 28 -0.669 -0.006 -6.441 1.00 0.00 C ATOM 440 C PHE A 28 -1.338 1.358 -6.330 1.00 0.00 C ATOM 441 O PHE A 28 -0.987 2.290 -7.052 1.00 0.00 O ATOM 442 CB PHE A 28 -0.492 -0.362 -7.916 1.00 0.00 C ATOM 443 CG PHE A 28 -1.028 -1.717 -8.280 1.00 0.00 C ATOM 444 CD1 PHE A 28 -2.376 -2.005 -8.127 1.00 0.00 C ATOM 445 CD2 PHE A 28 -0.189 -2.702 -8.777 1.00 0.00 C ATOM 446 CE1 PHE A 28 -2.875 -3.248 -8.462 1.00 0.00 C ATOM 447 CE2 PHE A 28 -0.683 -3.948 -9.113 1.00 0.00 C ATOM 448 CZ PHE A 28 -2.028 -4.222 -8.956 1.00 0.00 C ATOM 0 H PHE A 28 -1.681 -1.841 -6.354 1.00 0.00 H new ATOM 0 HA PHE A 28 0.304 0.047 -5.952 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -0.991 0.392 -8.525 1.00 0.00 H new ATOM 0 HB3 PHE A 28 0.568 -0.322 -8.165 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.043 -1.248 -7.741 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.863 -2.493 -8.903 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.927 -3.459 -8.338 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.018 -4.707 -9.498 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.417 -5.195 -9.219 1.00 0.00 H new ATOM 458 N LEU A 29 -2.311 1.468 -5.436 1.00 0.00 N ATOM 459 CA LEU A 29 -3.033 2.716 -5.254 1.00 0.00 C ATOM 460 C LEU A 29 -2.849 3.265 -3.844 1.00 0.00 C ATOM 461 O LEU A 29 -2.641 4.464 -3.656 1.00 0.00 O ATOM 462 CB LEU A 29 -4.512 2.489 -5.540 1.00 0.00 C ATOM 463 CG LEU A 29 -4.840 2.200 -7.006 1.00 0.00 C ATOM 464 CD1 LEU A 29 -5.929 1.142 -7.113 1.00 0.00 C ATOM 465 CD2 LEU A 29 -5.260 3.475 -7.720 1.00 0.00 C ATOM 0 H LEU A 29 -2.617 0.709 -4.827 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.631 3.452 -5.950 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -4.862 1.655 -4.932 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.069 3.371 -5.224 1.00 0.00 H new ATOM 0 HG LEU A 29 -3.942 1.816 -7.490 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.148 0.950 -8.163 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -5.589 0.221 -6.639 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.831 1.496 -6.613 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.489 3.250 -8.762 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.144 3.889 -7.235 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.448 4.201 -7.676 1.00 0.00 H new ATOM 477 N ALA A 30 -2.932 2.382 -2.860 1.00 0.00 N ATOM 478 CA ALA A 30 -2.778 2.777 -1.464 1.00 0.00 C ATOM 479 C ALA A 30 -1.372 2.478 -0.956 1.00 0.00 C ATOM 480 O ALA A 30 -0.801 1.430 -1.258 1.00 0.00 O ATOM 481 CB ALA A 30 -3.813 2.072 -0.601 1.00 0.00 C ATOM 0 H ALA A 30 -3.105 1.387 -3.000 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.936 3.854 -1.399 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.687 2.375 0.438 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -4.813 2.342 -0.939 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -3.681 0.993 -0.683 1.00 0.00 H new ATOM 487 N ASP A 31 -0.818 3.408 -0.182 1.00 0.00 N ATOM 488 CA ASP A 31 0.523 3.247 0.369 1.00 0.00 C ATOM 489 C ASP A 31 0.469 2.717 1.795 1.00 0.00 C ATOM 490 O ASP A 31 -0.605 2.599 2.384 1.00 0.00 O ATOM 491 CB ASP A 31 1.273 4.579 0.339 1.00 0.00 C ATOM 492 CG ASP A 31 1.935 4.841 -1.000 1.00 0.00 C ATOM 493 OD1 ASP A 31 1.205 5.005 -2.000 1.00 0.00 O ATOM 494 OD2 ASP A 31 3.182 4.880 -1.047 1.00 0.00 O ATOM 0 H ASP A 31 -1.278 4.281 0.077 1.00 0.00 H new ATOM 0 HA ASP A 31 1.054 2.522 -0.248 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.578 5.389 0.562 1.00 0.00 H new ATOM 0 HB3 ASP A 31 2.031 4.584 1.123 1.00 0.00 H new ATOM 499 N CYS A 32 1.636 2.403 2.347 1.00 0.00 N ATOM 500 CA CYS A 32 1.721 1.893 3.705 1.00 0.00 C ATOM 501 C CYS A 32 2.105 3.007 4.665 1.00 0.00 C ATOM 502 O CYS A 32 1.697 4.155 4.495 1.00 0.00 O ATOM 503 CB CYS A 32 2.737 0.752 3.790 1.00 0.00 C ATOM 504 SG CYS A 32 1.983 -0.899 3.919 1.00 0.00 S ATOM 0 H CYS A 32 2.534 2.494 1.873 1.00 0.00 H new ATOM 0 HA CYS A 32 0.742 1.507 3.987 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.376 0.781 2.907 1.00 0.00 H new ATOM 0 HB3 CYS A 32 3.380 0.915 4.655 1.00 0.00 H new ATOM 509 N TYR A 33 2.881 2.660 5.681 1.00 0.00 N ATOM 510 CA TYR A 33 3.305 3.625 6.670 1.00 0.00 C ATOM 511 C TYR A 33 4.687 3.279 7.205 1.00 0.00 C ATOM 512 O TYR A 33 5.304 4.060 7.930 1.00 0.00 O ATOM 513 CB TYR A 33 2.299 3.633 7.805 1.00 0.00 C ATOM 514 CG TYR A 33 1.247 4.708 7.670 1.00 0.00 C ATOM 515 CD1 TYR A 33 1.480 5.844 6.905 1.00 0.00 C ATOM 516 CD2 TYR A 33 0.016 4.582 8.299 1.00 0.00 C ATOM 517 CE1 TYR A 33 0.517 6.826 6.775 1.00 0.00 C ATOM 518 CE2 TYR A 33 -0.952 5.558 8.175 1.00 0.00 C ATOM 519 CZ TYR A 33 -0.697 6.678 7.412 1.00 0.00 C ATOM 520 OH TYR A 33 -1.658 7.655 7.285 1.00 0.00 O ATOM 0 H TYR A 33 3.228 1.714 5.838 1.00 0.00 H new ATOM 0 HA TYR A 33 3.359 4.611 6.209 1.00 0.00 H new ATOM 0 HB2 TYR A 33 1.809 2.660 7.853 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.828 3.770 8.748 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.429 5.961 6.404 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.188 3.705 8.896 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.714 7.704 6.178 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.904 5.445 8.673 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.012 7.649 6.371 1.00 0.00 H new ATOM 530 N ASN A 34 5.154 2.094 6.847 1.00 0.00 N ATOM 531 CA ASN A 34 6.452 1.609 7.284 1.00 0.00 C ATOM 532 C ASN A 34 7.548 2.028 6.313 1.00 0.00 C ATOM 533 O ASN A 34 8.733 2.006 6.649 1.00 0.00 O ATOM 534 CB ASN A 34 6.412 0.089 7.387 1.00 0.00 C ATOM 535 CG ASN A 34 5.941 -0.391 8.742 1.00 0.00 C ATOM 536 OD1 ASN A 34 6.657 -0.283 9.737 1.00 0.00 O ATOM 537 ND2 ASN A 34 4.729 -0.927 8.784 1.00 0.00 N ATOM 0 H ASN A 34 4.646 1.444 6.248 1.00 0.00 H new ATOM 0 HA ASN A 34 6.676 2.044 8.258 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.751 -0.306 6.616 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.407 -0.311 7.190 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.354 -1.271 9.668 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.172 -0.995 7.932 1.00 0.00 H new ATOM 544 N ASP A 35 7.144 2.400 5.107 1.00 0.00 N ATOM 545 CA ASP A 35 8.088 2.815 4.078 1.00 0.00 C ATOM 546 C ASP A 35 8.677 1.597 3.377 1.00 0.00 C ATOM 547 O ASP A 35 9.167 1.688 2.252 1.00 0.00 O ATOM 548 CB ASP A 35 9.207 3.661 4.689 1.00 0.00 C ATOM 549 CG ASP A 35 9.548 4.868 3.837 1.00 0.00 C ATOM 550 OD1 ASP A 35 8.909 5.048 2.779 1.00 0.00 O ATOM 551 OD2 ASP A 35 10.454 5.634 4.229 1.00 0.00 O ATOM 0 H ASP A 35 6.167 2.423 4.816 1.00 0.00 H new ATOM 0 HA ASP A 35 7.554 3.419 3.344 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.906 3.994 5.682 1.00 0.00 H new ATOM 0 HB3 ASP A 35 10.097 3.045 4.815 1.00 0.00 H new ATOM 556 N GLY A 36 8.617 0.455 4.054 1.00 0.00 N ATOM 557 CA GLY A 36 9.137 -0.773 3.488 1.00 0.00 C ATOM 558 C GLY A 36 8.038 -1.775 3.201 1.00 0.00 C ATOM 559 O GLY A 36 8.278 -2.811 2.579 1.00 0.00 O ATOM 0 H GLY A 36 8.216 0.359 4.987 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.673 -0.549 2.566 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.858 -1.213 4.177 1.00 0.00 H new ATOM 563 N GLN A 37 6.826 -1.465 3.653 1.00 0.00 N ATOM 564 CA GLN A 37 5.682 -2.342 3.443 1.00 0.00 C ATOM 565 C GLN A 37 4.685 -1.705 2.481 1.00 0.00 C ATOM 566 O GLN A 37 4.524 -0.486 2.457 1.00 0.00 O ATOM 567 CB GLN A 37 4.999 -2.652 4.776 1.00 0.00 C ATOM 568 CG GLN A 37 5.909 -3.338 5.781 1.00 0.00 C ATOM 569 CD GLN A 37 5.226 -4.488 6.496 1.00 0.00 C ATOM 570 OE1 GLN A 37 5.596 -5.648 6.322 1.00 0.00 O ATOM 571 NE2 GLN A 37 4.223 -4.168 7.305 1.00 0.00 N ATOM 0 H GLN A 37 6.612 -0.611 4.168 1.00 0.00 H new ATOM 0 HA GLN A 37 6.041 -3.273 3.005 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.628 -1.723 5.209 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.132 -3.286 4.592 1.00 0.00 H new ATOM 0 HG2 GLN A 37 6.796 -3.709 5.268 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.248 -2.608 6.516 1.00 0.00 H new ATOM 0 HE21 GLN A 37 3.951 -3.192 7.418 1.00 0.00 H new ATOM 0 HE22 GLN A 37 3.725 -4.899 7.813 1.00 0.00 H new ATOM 580 N LYS A 38 4.018 -2.539 1.692 1.00 0.00 N ATOM 581 CA LYS A 38 3.035 -2.055 0.730 1.00 0.00 C ATOM 582 C LYS A 38 1.628 -2.478 1.134 1.00 0.00 C ATOM 583 O LYS A 38 1.431 -3.099 2.179 1.00 0.00 O ATOM 584 CB LYS A 38 3.357 -2.582 -0.669 1.00 0.00 C ATOM 585 CG LYS A 38 3.945 -3.984 -0.670 1.00 0.00 C ATOM 586 CD LYS A 38 3.278 -4.866 -1.712 1.00 0.00 C ATOM 587 CE LYS A 38 4.192 -5.109 -2.902 1.00 0.00 C ATOM 588 NZ LYS A 38 3.901 -6.408 -3.570 1.00 0.00 N ATOM 0 H LYS A 38 4.139 -3.552 1.699 1.00 0.00 H new ATOM 0 HA LYS A 38 3.079 -0.966 0.718 1.00 0.00 H new ATOM 0 HB2 LYS A 38 2.446 -2.578 -1.268 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.059 -1.902 -1.152 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.016 -3.931 -0.868 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.825 -4.431 0.317 1.00 0.00 H new ATOM 0 HD2 LYS A 38 3.004 -5.820 -1.261 1.00 0.00 H new ATOM 0 HD3 LYS A 38 2.355 -4.396 -2.051 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.076 -4.297 -3.620 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.230 -5.096 -2.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 4.732 -7.029 -3.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 3.088 -6.862 -3.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.680 -6.241 -4.572 1.00 0.00 H new ATOM 602 N CYS A 39 0.652 -2.139 0.299 1.00 0.00 N ATOM 603 CA CYS A 39 -0.738 -2.485 0.569 1.00 0.00 C ATOM 604 C CYS A 39 -1.081 -3.846 -0.025 1.00 0.00 C ATOM 605 O CYS A 39 -0.512 -4.254 -1.037 1.00 0.00 O ATOM 606 CB CYS A 39 -1.672 -1.415 0.000 1.00 0.00 C ATOM 607 SG CYS A 39 -3.301 -1.341 0.812 1.00 0.00 S ATOM 0 H CYS A 39 0.798 -1.625 -0.570 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.873 -2.535 1.649 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.189 -0.442 0.089 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.817 -1.603 -1.064 1.00 0.00 H new ATOM 612 N CYS A 40 -2.013 -4.547 0.612 1.00 0.00 N ATOM 613 CA CYS A 40 -2.430 -5.863 0.146 1.00 0.00 C ATOM 614 C CYS A 40 -3.946 -6.001 0.211 1.00 0.00 C ATOM 615 O CYS A 40 -4.601 -5.367 1.039 1.00 0.00 O ATOM 616 CB CYS A 40 -1.769 -6.955 0.988 1.00 0.00 C ATOM 617 SG CYS A 40 -2.163 -8.650 0.452 1.00 0.00 S ATOM 0 H CYS A 40 -2.493 -4.225 1.452 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.116 -5.975 -0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.688 -6.818 0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.076 -6.833 2.027 1.00 0.00 H new ATOM 622 N ARG A 41 -4.499 -6.829 -0.667 1.00 0.00 N ATOM 623 CA ARG A 41 -5.940 -7.046 -0.705 1.00 0.00 C ATOM 624 C ARG A 41 -6.404 -7.821 0.523 1.00 0.00 C ATOM 625 O ARG A 41 -6.941 -8.924 0.409 1.00 0.00 O ATOM 626 CB ARG A 41 -6.332 -7.799 -1.979 1.00 0.00 C ATOM 627 CG ARG A 41 -6.683 -6.886 -3.143 1.00 0.00 C ATOM 628 CD ARG A 41 -6.550 -7.605 -4.475 1.00 0.00 C ATOM 629 NE ARG A 41 -5.417 -7.110 -5.253 1.00 0.00 N ATOM 630 CZ ARG A 41 -5.396 -7.075 -6.581 1.00 0.00 C ATOM 631 NH1 ARG A 41 -6.442 -7.505 -7.274 1.00 0.00 N ATOM 632 NH2 ARG A 41 -4.329 -6.610 -7.217 1.00 0.00 N ATOM 0 H ARG A 41 -3.973 -7.360 -1.361 1.00 0.00 H new ATOM 0 HA ARG A 41 -6.430 -6.072 -0.704 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -5.509 -8.450 -2.274 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.185 -8.442 -1.763 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -7.703 -6.521 -3.026 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -6.029 -6.014 -3.132 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -6.430 -8.674 -4.300 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -7.468 -7.477 -5.049 1.00 0.00 H new ATOM 0 HE ARG A 41 -4.597 -6.773 -4.749 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -7.264 -7.863 -6.787 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -6.425 -7.478 -8.293 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.523 -6.279 -6.687 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -4.314 -6.584 -8.237 1.00 0.00 H new ATOM 646 N LYS A 42 -6.190 -7.238 1.699 1.00 0.00 N ATOM 647 CA LYS A 42 -6.584 -7.872 2.951 1.00 0.00 C ATOM 648 C LYS A 42 -6.770 -9.374 2.766 1.00 0.00 C ATOM 649 O LYS A 42 -7.814 -9.776 2.210 1.00 0.00 O ATOM 650 CB LYS A 42 -7.875 -7.247 3.480 1.00 0.00 C ATOM 651 CG LYS A 42 -7.678 -6.414 4.736 1.00 0.00 C ATOM 652 CD LYS A 42 -6.499 -5.466 4.596 1.00 0.00 C ATOM 653 CE LYS A 42 -6.274 -4.666 5.869 1.00 0.00 C ATOM 654 NZ LYS A 42 -7.551 -4.150 6.434 1.00 0.00 N ATOM 655 OXT LYS A 42 -5.871 -10.136 3.178 1.00 0.00 O ATOM 0 H LYS A 42 -5.745 -6.327 1.810 1.00 0.00 H new ATOM 0 HA LYS A 42 -5.787 -7.710 3.677 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -8.310 -6.619 2.702 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.593 -8.040 3.689 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.583 -5.843 4.941 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -7.517 -7.073 5.589 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.600 -6.034 4.358 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.675 -4.785 3.763 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.777 -5.293 6.609 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -5.606 -3.831 5.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.346 -3.413 7.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.131 -3.748 5.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -8.069 -4.929 6.889 1.00 0.00 H new