USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=13 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 36 CYS SG : rot 169:sc= -1.73 USER MOD Set 1.2: A 38 LYS NZ :NH3+ -165:sc= 0.0544 (180deg=0) USER MOD Set 1.3: A 39 CYS SG : rot -48:sc= -0.333 USER MOD Set 1.4: A 44 HIS : no HE2:sc= -2.7 X(o=-4.2,f=-3.9) USER MOD Set 1.5: A 49 CYS SG : rot 105:sc= 0.479 USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= 0.702 USER MOD Set 2.2: A 27 ASN : amide:sc= 0.783 K(o=1.5,f=0.0076) USER MOD Set 3.1: A 15 CYS SG : rot 168:sc= -0.887 USER MOD Set 3.2: A 17 ASN : amide:sc= -0.168 K(o=-1.7,f=-2.6) USER MOD Set 3.3: A 18 CYS SG : rot -53:sc= 0.599 USER MOD Set 3.4: A 23 HIS : no HE2:sc= -1.95 K(o=-1.7,f=-2.6) USER MOD Set 3.5: A 28 CYS SG : rot 91:sc= 0.674 USER MOD Single : A 14 LYS NZ :NH3+ 145:sc= -0.323 (180deg=-1.55) USER MOD Single : A 20 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.04) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 134:sc= -0.0968 (180deg=-0.452) USER MOD Single : A 45 GLN : amide:sc= -0.128 K(o=-0.13,f=-1.2) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 172 N VAL A 13 7.635 22.886 12.332 1.00 0.00 N ATOM 173 CA VAL A 13 8.538 24.028 12.399 1.00 4.00 C ATOM 174 C VAL A 13 9.806 23.772 11.596 1.00 0.00 C ATOM 175 O VAL A 13 10.117 22.642 11.218 1.00 0.00 O ATOM 176 CB VAL A 13 8.950 24.298 13.866 1.00 0.00 C ATOM 177 CG1 VAL A 13 9.718 23.125 14.481 1.00 0.00 C ATOM 178 CG2 VAL A 13 9.880 25.498 14.081 1.00 0.00 C ATOM 0 HA VAL A 13 8.009 24.886 11.985 1.00 4.00 H new ATOM 0 HB VAL A 13 7.982 24.480 14.333 1.00 0.00 H new ATOM 0 HG11 VAL A 13 9.984 23.364 15.511 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.092 22.233 14.466 1.00 0.00 H new ATOM 0 HG13 VAL A 13 10.625 22.942 13.905 1.00 0.00 H new ATOM 0 HG21 VAL A 13 10.106 25.597 15.143 1.00 0.00 H new ATOM 0 HG22 VAL A 13 10.805 25.345 13.526 1.00 0.00 H new ATOM 0 HG23 VAL A 13 9.390 26.406 13.728 1.00 0.00 H new ATOM 188 N LYS A 14 10.519 24.874 11.378 1.00 0.00 N ATOM 189 CA LYS A 14 11.838 24.944 10.796 1.00 4.00 C ATOM 190 C LYS A 14 12.558 25.956 11.685 1.00 0.00 C ATOM 191 O LYS A 14 12.272 27.152 11.650 1.00 0.00 O ATOM 192 CB LYS A 14 11.886 25.234 9.296 1.00 0.00 C ATOM 193 CG LYS A 14 11.609 26.683 8.921 1.00 0.00 C ATOM 194 CD LYS A 14 11.174 26.826 7.453 1.00 0.00 C ATOM 195 CE LYS A 14 12.223 26.393 6.415 1.00 0.00 C ATOM 196 NZ LYS A 14 12.346 24.928 6.265 1.00 0.00 N ATOM 0 H LYS A 14 10.159 25.797 11.622 1.00 0.00 H new ATOM 0 HA LYS A 14 12.334 23.974 10.791 1.00 4.00 H new ATOM 0 HB2 LYS A 14 12.869 24.956 8.917 1.00 0.00 H new ATOM 0 HB3 LYS A 14 11.159 24.597 8.793 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.830 27.083 9.570 1.00 0.00 H new ATOM 0 HG3 LYS A 14 12.505 27.280 9.093 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.270 26.237 7.300 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.911 27.868 7.268 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.965 26.827 5.449 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.192 26.802 6.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 12.550 24.697 5.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.119 24.581 6.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.455 24.474 6.550 1.00 0.00 H new ATOM 210 N CYS A 15 13.393 25.413 12.567 1.00 0.00 N ATOM 211 CA CYS A 15 14.143 26.071 13.621 1.00 4.00 C ATOM 212 C CYS A 15 14.500 27.527 13.316 1.00 0.00 C ATOM 213 O CYS A 15 15.180 27.807 12.334 1.00 0.00 O ATOM 214 CB CYS A 15 15.380 25.222 13.881 1.00 0.00 C ATOM 215 SG CYS A 15 16.594 25.979 14.946 1.00 0.00 S ATOM 0 H CYS A 15 13.575 24.409 12.557 1.00 0.00 H new ATOM 0 HA CYS A 15 13.519 26.141 14.512 1.00 4.00 H new ATOM 0 HB2 CYS A 15 15.068 24.276 14.323 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.850 24.988 12.926 1.00 0.00 H new ATOM 0 HG CYS A 15 17.476 25.091 15.299 1.00 0.00 H new ATOM 220 N PHE A 16 14.063 28.453 14.179 1.00 0.00 N ATOM 221 CA PHE A 16 14.320 29.885 14.038 1.00 4.00 C ATOM 222 C PHE A 16 15.694 30.238 14.619 1.00 0.00 C ATOM 223 O PHE A 16 15.843 31.185 15.389 1.00 0.00 O ATOM 224 CB PHE A 16 13.166 30.692 14.653 1.00 0.00 C ATOM 225 CG PHE A 16 11.898 30.676 13.815 1.00 0.00 C ATOM 226 CD1 PHE A 16 11.156 29.489 13.652 1.00 0.00 C ATOM 227 CD2 PHE A 16 11.461 31.858 13.184 1.00 0.00 C ATOM 228 CE1 PHE A 16 10.047 29.463 12.790 1.00 0.00 C ATOM 229 CE2 PHE A 16 10.327 31.840 12.354 1.00 0.00 C ATOM 230 CZ PHE A 16 9.635 30.636 12.136 1.00 0.00 C ATOM 0 H PHE A 16 13.513 28.221 15.006 1.00 0.00 H new ATOM 0 HA PHE A 16 14.357 30.155 12.983 1.00 4.00 H new ATOM 0 HB2 PHE A 16 12.942 30.294 15.643 1.00 0.00 H new ATOM 0 HB3 PHE A 16 13.488 31.724 14.790 1.00 0.00 H new ATOM 0 HD1 PHE A 16 11.441 28.597 14.191 1.00 0.00 H new ATOM 0 HD2 PHE A 16 12.000 32.781 13.339 1.00 0.00 H new ATOM 0 HE1 PHE A 16 9.510 28.540 12.630 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.987 32.751 11.884 1.00 0.00 H new ATOM 0 HZ PHE A 16 8.788 30.613 11.467 1.00 0.00 H new ATOM 240 N ASN A 17 16.705 29.466 14.212 1.00 0.00 N ATOM 241 CA ASN A 17 18.105 29.639 14.541 1.00 4.00 C ATOM 242 C ASN A 17 18.919 29.043 13.390 1.00 0.00 C ATOM 243 O ASN A 17 19.426 29.787 12.552 1.00 0.00 O ATOM 244 CB ASN A 17 18.379 28.964 15.891 1.00 0.00 C ATOM 245 CG ASN A 17 19.852 28.870 16.252 1.00 0.00 C ATOM 246 OD1 ASN A 17 20.681 29.629 15.756 1.00 0.00 O ATOM 247 ND2 ASN A 17 20.162 27.916 17.127 1.00 0.00 N ATOM 0 H ASN A 17 16.549 28.658 13.609 1.00 0.00 H new ATOM 0 HA ASN A 17 18.388 30.686 14.650 1.00 4.00 H new ATOM 0 HB2 ASN A 17 17.859 29.517 16.673 1.00 0.00 H new ATOM 0 HB3 ASN A 17 17.955 27.960 15.875 1.00 0.00 H new ATOM 0 HD21 ASN A 17 21.131 27.786 17.418 1.00 0.00 H new ATOM 0 HD22 ASN A 17 19.431 27.315 17.506 1.00 0.00 H new ATOM 254 N CYS A 18 19.027 27.709 13.344 1.00 0.00 N ATOM 255 CA CYS A 18 19.778 26.992 12.321 1.00 4.00 C ATOM 256 C CYS A 18 18.948 26.787 11.044 1.00 0.00 C ATOM 257 O CYS A 18 19.497 26.924 9.952 1.00 0.00 O ATOM 258 CB CYS A 18 20.355 25.679 12.866 1.00 0.00 C ATOM 259 SG CYS A 18 19.274 24.224 12.919 1.00 0.00 S ATOM 0 H CYS A 18 18.587 27.094 14.029 1.00 0.00 H new ATOM 0 HA CYS A 18 20.627 27.614 12.038 1.00 4.00 H new ATOM 0 HB2 CYS A 18 21.227 25.424 12.264 1.00 0.00 H new ATOM 0 HB3 CYS A 18 20.710 25.867 13.879 1.00 0.00 H new ATOM 0 HG CYS A 18 18.177 24.521 13.551 1.00 0.00 H new ATOM 264 N GLY A 19 17.644 26.478 11.162 1.00 0.00 N ATOM 265 CA GLY A 19 16.738 26.363 10.016 1.00 4.00 C ATOM 266 C GLY A 19 16.337 24.935 9.653 1.00 0.00 C ATOM 267 O GLY A 19 15.562 24.760 8.713 1.00 0.00 O ATOM 0 H GLY A 19 17.192 26.301 12.059 1.00 0.00 H new ATOM 0 HA2 GLY A 19 15.835 26.936 10.227 1.00 4.00 H new ATOM 0 HA3 GLY A 19 17.212 26.823 9.149 1.00 4.00 H new ATOM 271 N LYS A 20 16.825 23.915 10.372 1.00 0.00 N ATOM 272 CA LYS A 20 16.412 22.541 10.154 1.00 4.00 C ATOM 273 C LYS A 20 14.970 22.335 10.565 1.00 0.00 C ATOM 274 O LYS A 20 14.431 23.045 11.410 1.00 0.00 O ATOM 275 CB LYS A 20 17.236 21.588 11.004 1.00 0.00 C ATOM 276 CG LYS A 20 18.685 21.443 10.576 1.00 0.00 C ATOM 277 CD LYS A 20 18.873 20.966 9.130 1.00 0.00 C ATOM 278 CE LYS A 20 20.340 20.623 8.836 1.00 0.00 C ATOM 279 NZ LYS A 20 20.774 19.367 9.481 1.00 0.00 N ATOM 0 H LYS A 20 17.514 24.029 11.116 1.00 0.00 H new ATOM 0 HA LYS A 20 16.548 22.342 9.091 1.00 4.00 H new ATOM 0 HB2 LYS A 20 17.210 21.931 12.038 1.00 0.00 H new ATOM 0 HB3 LYS A 20 16.765 20.605 10.982 1.00 0.00 H new ATOM 0 HG2 LYS A 20 19.185 22.404 10.697 1.00 0.00 H new ATOM 0 HG3 LYS A 20 19.180 20.740 11.245 1.00 0.00 H new ATOM 0 HD2 LYS A 20 18.251 20.089 8.951 1.00 0.00 H new ATOM 0 HD3 LYS A 20 18.535 21.742 8.443 1.00 0.00 H new ATOM 0 HE2 LYS A 20 20.480 20.540 7.758 1.00 0.00 H new ATOM 0 HE3 LYS A 20 20.975 21.440 9.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 21.731 19.122 9.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 20.781 19.491 10.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 20.116 18.602 9.229 1.00 0.00 H new ATOM 293 N GLU A 21 14.393 21.304 9.958 1.00 0.00 N ATOM 294 CA GLU A 21 13.006 20.919 10.151 1.00 4.00 C ATOM 295 C GLU A 21 12.885 19.872 11.253 1.00 0.00 C ATOM 296 O GLU A 21 13.802 19.086 11.490 1.00 0.00 O ATOM 297 CB GLU A 21 12.386 20.475 8.820 1.00 0.00 C ATOM 298 CG GLU A 21 12.077 21.726 7.983 1.00 0.00 C ATOM 299 CD GLU A 21 11.541 21.430 6.584 1.00 0.00 C ATOM 300 OE1 GLU A 21 11.534 20.241 6.195 1.00 0.00 O ATOM 301 OE2 GLU A 21 11.153 22.418 5.920 1.00 0.00 O ATOM 0 H GLU A 21 14.891 20.701 9.303 1.00 0.00 H new ATOM 0 HA GLU A 21 12.433 21.783 10.489 1.00 4.00 H new ATOM 0 HB2 GLU A 21 13.072 19.820 8.283 1.00 0.00 H new ATOM 0 HB3 GLU A 21 11.475 19.904 8.999 1.00 0.00 H new ATOM 0 HG2 GLU A 21 11.348 22.335 8.517 1.00 0.00 H new ATOM 0 HG3 GLU A 21 12.985 22.322 7.893 1.00 0.00 H new ATOM 308 N GLY A 22 11.738 19.896 11.938 1.00 0.00 N ATOM 309 CA GLY A 22 11.411 18.956 12.996 1.00 4.00 C ATOM 310 C GLY A 22 11.907 19.374 14.382 1.00 0.00 C ATOM 311 O GLY A 22 11.819 18.562 15.302 1.00 0.00 O ATOM 0 H GLY A 22 11.004 20.583 11.765 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.329 18.829 13.033 1.00 4.00 H new ATOM 0 HA3 GLY A 22 11.837 17.984 12.748 1.00 4.00 H new ATOM 315 N HIS A 23 12.419 20.603 14.565 1.00 0.00 N ATOM 316 CA HIS A 23 12.787 21.082 15.891 1.00 4.00 C ATOM 317 C HIS A 23 12.745 22.603 15.931 1.00 0.00 C ATOM 318 O HIS A 23 12.876 23.252 14.895 1.00 0.00 O ATOM 319 CB HIS A 23 14.134 20.551 16.412 1.00 0.00 C ATOM 320 CG HIS A 23 15.343 21.157 15.746 1.00 0.00 C ATOM 321 ND1 HIS A 23 16.120 20.525 14.803 1.00 0.00 N ATOM 322 CD2 HIS A 23 15.966 22.364 15.935 1.00 0.00 C ATOM 323 CE1 HIS A 23 17.113 21.381 14.500 1.00 0.00 C ATOM 324 NE2 HIS A 23 17.057 22.581 15.099 1.00 0.00 N ATOM 0 H HIS A 23 12.583 21.272 13.812 1.00 0.00 H new ATOM 0 HA HIS A 23 12.042 20.674 16.574 1.00 4.00 H new ATOM 0 HB2 HIS A 23 14.194 20.737 17.484 1.00 0.00 H new ATOM 0 HB3 HIS A 23 14.162 19.470 16.274 1.00 0.00 H new ATOM 0 HD1 HIS A 23 15.973 19.594 14.412 1.00 0.00 H new ATOM 0 HD2 HIS A 23 15.638 23.084 16.670 1.00 0.00 H new ATOM 0 HE1 HIS A 23 17.907 21.119 13.816 1.00 0.00 H new ATOM 332 N THR A 24 12.565 23.156 17.129 1.00 0.00 N ATOM 333 CA THR A 24 12.466 24.579 17.381 1.00 4.00 C ATOM 334 C THR A 24 13.795 25.099 17.916 1.00 0.00 C ATOM 335 O THR A 24 14.606 24.328 18.422 1.00 0.00 O ATOM 336 CB THR A 24 11.362 24.788 18.426 1.00 4.00 C ATOM 337 OG1 THR A 24 11.663 24.071 19.605 1.00 0.00 O ATOM 338 CG2 THR A 24 9.981 24.347 17.927 1.00 0.00 C ATOM 0 H THR A 24 12.482 22.598 17.978 1.00 0.00 H new ATOM 0 HA THR A 24 12.230 25.119 16.464 1.00 4.00 H new ATOM 0 HB THR A 24 11.325 25.859 18.623 1.00 4.00 H new ATOM 0 HG1 THR A 24 10.952 24.213 20.265 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.240 24.518 18.708 1.00 0.00 H new ATOM 0 HG22 THR A 24 9.714 24.922 17.041 1.00 0.00 H new ATOM 0 HG23 THR A 24 10.006 23.286 17.677 1.00 0.00 H new ATOM 346 N ALA A 25 14.005 26.416 17.854 1.00 0.00 N ATOM 347 CA ALA A 25 15.216 27.045 18.368 1.00 4.00 C ATOM 348 C ALA A 25 15.463 26.727 19.853 1.00 0.00 C ATOM 349 O ALA A 25 16.610 26.766 20.297 1.00 0.00 O ATOM 350 CB ALA A 25 15.185 28.544 18.078 1.00 0.00 C ATOM 0 H ALA A 25 13.339 27.072 17.446 1.00 0.00 H new ATOM 0 HA ALA A 25 16.072 26.619 17.844 1.00 4.00 H new ATOM 0 HB1 ALA A 25 16.092 29.008 18.464 1.00 0.00 H new ATOM 0 HB2 ALA A 25 15.125 28.705 17.002 1.00 0.00 H new ATOM 0 HB3 ALA A 25 14.315 28.990 18.561 1.00 0.00 H new ATOM 356 N ARG A 26 14.411 26.389 20.619 1.00 0.00 N ATOM 357 CA ARG A 26 14.542 25.952 22.002 1.00 4.00 C ATOM 358 C ARG A 26 15.212 24.582 22.100 1.00 0.00 C ATOM 359 O ARG A 26 15.991 24.344 23.021 1.00 0.00 O ATOM 360 CB ARG A 26 13.179 25.925 22.717 1.00 0.00 C ATOM 361 CG ARG A 26 12.738 27.343 23.088 1.00 0.00 C ATOM 362 CD ARG A 26 11.673 27.377 24.194 1.00 0.00 C ATOM 363 NE ARG A 26 10.338 26.987 23.707 1.00 0.00 N ATOM 364 CZ ARG A 26 9.162 27.483 24.148 1.00 0.00 C ATOM 365 NH1 ARG A 26 9.117 28.477 25.047 1.00 0.00 N ATOM 366 NH2 ARG A 26 8.004 26.985 23.687 1.00 0.00 N ATOM 0 H ARG A 26 13.447 26.415 20.286 1.00 0.00 H new ATOM 0 HA ARG A 26 15.180 26.681 22.502 1.00 4.00 H new ATOM 0 HB2 ARG A 26 12.432 25.463 22.071 1.00 0.00 H new ATOM 0 HB3 ARG A 26 13.246 25.312 23.616 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.608 27.913 23.413 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.346 27.838 22.200 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.971 26.708 25.001 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.623 28.381 24.615 1.00 0.00 H new ATOM 0 HE ARG A 26 10.299 26.280 22.972 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.983 28.874 25.412 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.217 28.836 25.366 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.011 26.230 23.002 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.117 27.362 24.022 1.00 0.00 H new ATOM 380 N ASN A 27 14.883 23.683 21.169 1.00 0.00 N ATOM 381 CA ASN A 27 15.307 22.308 21.110 1.00 0.00 C ATOM 382 C ASN A 27 16.637 22.161 20.360 1.00 0.00 C ATOM 383 O ASN A 27 17.355 21.186 20.572 1.00 0.00 O ATOM 384 CB ASN A 27 14.193 21.567 20.369 1.00 0.00 C ATOM 385 CG ASN A 27 13.095 21.039 21.291 1.00 0.00 C ATOM 386 OD1 ASN A 27 13.254 19.998 21.925 1.00 0.00 O ATOM 387 ND2 ASN A 27 11.964 21.745 21.352 1.00 0.00 N ATOM 0 H ASN A 27 14.271 23.927 20.390 1.00 0.00 H new ATOM 0 HA ASN A 27 15.474 21.907 22.110 1.00 0.00 H new ATOM 0 HB2 ASN A 27 13.748 22.237 19.634 1.00 0.00 H new ATOM 0 HB3 ASN A 27 14.627 20.732 19.818 1.00 0.00 H new ATOM 0 HD21 ASN A 27 11.194 21.425 21.940 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.870 22.604 20.811 1.00 0.00 H new ATOM 394 N CYS A 28 16.945 23.109 19.465 1.00 0.00 N ATOM 395 CA CYS A 28 18.100 23.093 18.580 1.00 4.00 C ATOM 396 C CYS A 28 19.427 22.910 19.322 1.00 0.00 C ATOM 397 O CYS A 28 19.613 23.419 20.427 1.00 0.00 O ATOM 398 CB CYS A 28 18.129 24.392 17.771 1.00 0.00 C ATOM 399 SG CYS A 28 19.495 24.542 16.596 1.00 0.00 S ATOM 0 H CYS A 28 16.367 23.940 19.339 1.00 0.00 H new ATOM 0 HA CYS A 28 17.993 22.230 17.922 1.00 4.00 H new ATOM 0 HB2 CYS A 28 17.190 24.481 17.224 1.00 0.00 H new ATOM 0 HB3 CYS A 28 18.175 25.231 18.465 1.00 0.00 H new ATOM 0 HG CYS A 28 19.129 24.067 15.442 1.00 0.00 H new ATOM 404 N ARG A 29 20.348 22.186 18.674 1.00 0.00 N ATOM 405 CA ARG A 29 21.713 21.948 19.110 1.00 4.00 C ATOM 406 C ARG A 29 22.496 23.256 19.216 1.00 0.00 C ATOM 407 O ARG A 29 23.133 23.528 20.232 1.00 0.00 O ATOM 408 CB ARG A 29 22.376 20.990 18.116 1.00 0.00 C ATOM 409 CG ARG A 29 21.736 19.611 18.285 1.00 0.00 C ATOM 410 CD ARG A 29 22.060 18.683 17.111 1.00 0.00 C ATOM 411 NE ARG A 29 21.425 17.373 17.301 1.00 0.00 N ATOM 412 CZ ARG A 29 21.511 16.336 16.451 1.00 0.00 C ATOM 413 NH1 ARG A 29 22.252 16.422 15.337 1.00 0.00 N ATOM 414 NH2 ARG A 29 20.846 15.205 16.721 1.00 0.00 N ATOM 0 H ARG A 29 20.141 21.730 17.785 1.00 0.00 H new ATOM 0 HA ARG A 29 21.707 21.502 20.105 1.00 4.00 H new ATOM 0 HB2 ARG A 29 22.243 21.349 17.095 1.00 0.00 H new ATOM 0 HB3 ARG A 29 23.449 20.936 18.298 1.00 0.00 H new ATOM 0 HG2 ARG A 29 22.087 19.159 19.213 1.00 0.00 H new ATOM 0 HG3 ARG A 29 20.655 19.721 18.373 1.00 0.00 H new ATOM 0 HD2 ARG A 29 21.713 19.130 16.180 1.00 0.00 H new ATOM 0 HD3 ARG A 29 23.140 18.561 17.023 1.00 0.00 H new ATOM 0 HE ARG A 29 20.873 17.239 18.148 1.00 0.00 H new ATOM 0 HH11 ARG A 29 22.759 17.282 15.127 1.00 0.00 H new ATOM 0 HH12 ARG A 29 22.309 15.628 14.700 1.00 0.00 H new ATOM 0 HH21 ARG A 29 20.280 15.136 17.567 1.00 0.00 H new ATOM 0 HH22 ARG A 29 20.906 14.413 16.081 1.00 0.00 H new ATOM 428 N ALA A 30 22.457 24.046 18.139 1.00 0.00 N ATOM 429 CA ALA A 30 23.170 25.310 18.013 1.00 4.00 C ATOM 430 C ALA A 30 22.620 26.361 18.979 1.00 0.00 C ATOM 431 O ALA A 30 21.447 26.304 19.350 1.00 0.00 O ATOM 432 CB ALA A 30 23.039 25.839 16.580 1.00 0.00 C ATOM 0 H ALA A 30 21.911 23.812 17.310 1.00 0.00 H new ATOM 0 HA ALA A 30 24.217 25.126 18.256 1.00 4.00 H new ATOM 0 HB1 ALA A 30 23.574 26.785 16.491 1.00 0.00 H new ATOM 0 HB2 ALA A 30 23.464 25.115 15.885 1.00 0.00 H new ATOM 0 HB3 ALA A 30 21.986 25.994 16.344 1.00 0.00 H new ATOM 438 N PRO A 31 23.440 27.353 19.363 1.00 0.00 N ATOM 439 CA PRO A 31 23.000 28.466 20.180 1.00 4.00 C ATOM 440 C PRO A 31 22.215 29.436 19.310 1.00 0.00 C ATOM 441 O PRO A 31 22.419 29.508 18.100 1.00 0.00 O ATOM 442 CB PRO A 31 24.262 29.124 20.721 1.00 0.00 C ATOM 443 CG PRO A 31 25.312 28.798 19.659 1.00 0.00 C ATOM 444 CD PRO A 31 24.850 27.476 19.039 1.00 0.00 C ATOM 0 HA PRO A 31 22.353 28.150 20.998 1.00 4.00 H new ATOM 0 HB2 PRO A 31 24.134 30.200 20.843 1.00 0.00 H new ATOM 0 HB3 PRO A 31 24.538 28.723 21.696 1.00 0.00 H new ATOM 0 HG2 PRO A 31 25.373 29.586 18.909 1.00 0.00 H new ATOM 0 HG3 PRO A 31 26.304 28.702 20.101 1.00 0.00 H new ATOM 0 HD2 PRO A 31 25.004 27.476 17.960 1.00 0.00 H new ATOM 0 HD3 PRO A 31 25.417 26.637 19.442 1.00 0.00 H new ATOM 452 N ARG A 32 21.319 30.180 19.955 1.00 0.00 N ATOM 453 CA ARG A 32 20.395 31.084 19.292 1.00 4.00 C ATOM 454 C ARG A 32 21.011 32.476 19.152 1.00 0.00 C ATOM 455 O ARG A 32 22.095 32.751 19.665 1.00 0.00 O ATOM 456 CB ARG A 32 19.042 31.079 20.018 1.00 0.00 C ATOM 457 CG ARG A 32 19.092 31.534 21.485 1.00 0.00 C ATOM 458 CD ARG A 32 17.869 31.021 22.259 1.00 0.00 C ATOM 459 NE ARG A 32 17.897 29.555 22.400 1.00 0.00 N ATOM 460 CZ ARG A 32 17.353 28.836 23.398 1.00 0.00 C ATOM 461 NH1 ARG A 32 16.690 29.431 24.399 1.00 0.00 N ATOM 462 NH2 ARG A 32 17.479 27.502 23.389 1.00 0.00 N ATOM 0 H ARG A 32 21.217 30.168 20.970 1.00 0.00 H new ATOM 0 HA ARG A 32 20.204 30.738 18.276 1.00 4.00 H new ATOM 0 HB2 ARG A 32 18.353 31.726 19.476 1.00 0.00 H new ATOM 0 HB3 ARG A 32 18.629 30.071 19.980 1.00 0.00 H new ATOM 0 HG2 ARG A 32 20.005 31.166 21.953 1.00 0.00 H new ATOM 0 HG3 ARG A 32 19.127 32.622 21.532 1.00 0.00 H new ATOM 0 HD2 ARG A 32 17.842 31.482 23.246 1.00 0.00 H new ATOM 0 HD3 ARG A 32 16.958 31.321 21.742 1.00 0.00 H new ATOM 0 HE ARG A 32 18.377 29.033 21.667 1.00 0.00 H new ATOM 0 HH11 ARG A 32 16.591 30.446 24.413 1.00 0.00 H new ATOM 0 HH12 ARG A 32 16.284 28.869 25.147 1.00 0.00 H new ATOM 0 HH21 ARG A 32 17.983 27.042 22.631 1.00 0.00 H new ATOM 0 HH22 ARG A 32 17.071 26.946 24.140 1.00 0.00 H new ATOM 476 N LYS A 33 20.298 33.355 18.445 1.00 0.00 N ATOM 477 CA LYS A 33 20.736 34.693 18.093 1.00 4.00 C ATOM 478 C LYS A 33 20.329 35.669 19.195 1.00 0.00 C ATOM 479 O LYS A 33 19.629 35.299 20.135 1.00 0.00 O ATOM 480 CB LYS A 33 20.018 35.097 16.798 1.00 0.00 C ATOM 481 CG LYS A 33 20.319 34.166 15.616 1.00 0.00 C ATOM 482 CD LYS A 33 19.477 34.436 14.362 1.00 0.00 C ATOM 483 CE LYS A 33 19.568 35.891 13.882 1.00 0.00 C ATOM 484 NZ LYS A 33 18.776 36.117 12.661 1.00 0.00 N ATOM 0 H LYS A 33 19.366 33.139 18.092 1.00 0.00 H new ATOM 0 HA LYS A 33 21.819 34.714 17.967 1.00 4.00 H new ATOM 0 HB2 LYS A 33 18.943 35.109 16.976 1.00 0.00 H new ATOM 0 HB3 LYS A 33 20.308 36.114 16.533 1.00 0.00 H new ATOM 0 HG2 LYS A 33 21.374 34.258 15.357 1.00 0.00 H new ATOM 0 HG3 LYS A 33 20.157 33.135 15.932 1.00 0.00 H new ATOM 0 HD2 LYS A 33 19.805 33.774 13.561 1.00 0.00 H new ATOM 0 HD3 LYS A 33 18.435 34.192 14.571 1.00 0.00 H new ATOM 0 HE2 LYS A 33 19.217 36.556 14.671 1.00 0.00 H new ATOM 0 HE3 LYS A 33 20.610 36.146 13.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 18.864 37.111 12.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 19.127 35.501 11.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 17.777 35.899 12.850 1.00 0.00 H new ATOM 498 N LYS A 34 20.763 36.924 19.054 1.00 0.00 N ATOM 499 CA LYS A 34 20.401 38.030 19.910 1.00 4.00 C ATOM 500 C LYS A 34 19.248 38.831 19.319 1.00 0.00 C ATOM 501 O LYS A 34 18.849 38.639 18.169 1.00 0.00 O ATOM 502 CB LYS A 34 21.592 38.922 20.157 1.00 0.00 C ATOM 503 CG LYS A 34 22.694 38.183 20.902 1.00 0.00 C ATOM 504 CD LYS A 34 23.781 39.162 21.361 1.00 0.00 C ATOM 505 CE LYS A 34 24.922 38.424 22.070 1.00 0.00 C ATOM 506 NZ LYS A 34 25.957 39.361 22.540 1.00 0.00 N ATOM 0 H LYS A 34 21.402 37.196 18.307 1.00 0.00 H new ATOM 0 HA LYS A 34 20.070 37.619 20.864 1.00 4.00 H new ATOM 0 HB2 LYS A 34 21.977 39.289 19.206 1.00 0.00 H new ATOM 0 HB3 LYS A 34 21.282 39.794 20.733 1.00 0.00 H new ATOM 0 HG2 LYS A 34 22.274 37.666 21.765 1.00 0.00 H new ATOM 0 HG3 LYS A 34 23.131 37.422 20.256 1.00 0.00 H new ATOM 0 HD2 LYS A 34 24.173 39.705 20.501 1.00 0.00 H new ATOM 0 HD3 LYS A 34 23.348 39.902 22.034 1.00 0.00 H new ATOM 0 HE2 LYS A 34 24.525 37.864 22.916 1.00 0.00 H new ATOM 0 HE3 LYS A 34 25.367 37.699 21.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 26.715 38.831 23.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 26.352 39.878 21.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 25.536 40.037 23.209 1.00 0.00 H new ATOM 520 N GLY A 35 18.745 39.747 20.144 1.00 0.00 N ATOM 521 CA GLY A 35 17.719 40.711 19.790 1.00 4.00 C ATOM 522 C GLY A 35 16.453 40.059 19.230 1.00 0.00 C ATOM 523 O GLY A 35 15.870 39.173 19.848 1.00 0.00 O ATOM 0 H GLY A 35 19.056 39.837 21.111 1.00 0.00 H new ATOM 0 HA2 GLY A 35 17.460 41.297 20.672 1.00 4.00 H new ATOM 0 HA3 GLY A 35 18.120 41.406 19.052 1.00 4.00 H new ATOM 527 N CYS A 36 16.051 40.531 18.050 1.00 0.00 N ATOM 528 CA CYS A 36 14.890 40.156 17.262 1.00 4.00 C ATOM 529 C CYS A 36 15.332 39.250 16.107 1.00 0.00 C ATOM 530 O CYS A 36 16.409 39.445 15.551 1.00 0.00 O ATOM 531 CB CYS A 36 14.280 41.464 16.739 1.00 0.00 C ATOM 532 SG CYS A 36 12.773 41.341 15.768 1.00 0.00 S ATOM 0 H CYS A 36 16.589 41.259 17.580 1.00 0.00 H new ATOM 0 HA CYS A 36 14.156 39.604 17.849 1.00 4.00 H new ATOM 0 HB2 CYS A 36 14.078 42.108 17.595 1.00 0.00 H new ATOM 0 HB3 CYS A 36 15.032 41.968 16.132 1.00 0.00 H new ATOM 0 HG CYS A 36 12.260 42.525 15.611 1.00 0.00 H new ATOM 537 N TRP A 37 14.517 38.251 15.753 1.00 0.00 N ATOM 538 CA TRP A 37 14.744 37.369 14.612 1.00 4.00 C ATOM 539 C TRP A 37 14.134 37.973 13.344 1.00 0.00 C ATOM 540 O TRP A 37 14.647 37.746 12.249 1.00 0.00 O ATOM 541 CB TRP A 37 14.164 35.968 14.883 1.00 0.00 C ATOM 542 CG TRP A 37 14.915 35.065 15.825 1.00 0.00 C ATOM 543 CD1 TRP A 37 16.259 35.023 15.982 1.00 0.00 C ATOM 544 CD2 TRP A 37 14.387 34.051 16.743 1.00 0.00 C ATOM 545 NE1 TRP A 37 16.602 34.065 16.909 1.00 0.00 N ATOM 546 CE2 TRP A 37 15.487 33.442 17.419 1.00 0.00 C ATOM 547 CE3 TRP A 37 13.095 33.594 17.096 1.00 0.00 C ATOM 548 CZ2 TRP A 37 15.323 32.437 18.380 1.00 0.00 C ATOM 549 CZ3 TRP A 37 12.923 32.621 18.104 1.00 0.00 C ATOM 550 CH2 TRP A 37 14.032 32.012 18.705 1.00 0.00 C ATOM 0 H TRP A 37 13.663 38.031 16.266 1.00 0.00 H new ATOM 0 HA TRP A 37 15.819 37.266 14.463 1.00 4.00 H new ATOM 0 HB2 TRP A 37 13.154 36.094 15.274 1.00 0.00 H new ATOM 0 HB3 TRP A 37 14.073 35.453 13.927 1.00 0.00 H new ATOM 0 HD1 TRP A 37 16.962 35.651 15.455 1.00 0.00 H new ATOM 0 HE1 TRP A 37 17.560 33.845 17.182 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.230 33.995 16.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 16.182 31.996 18.863 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 11.927 32.343 18.415 1.00 0.00 H new ATOM 0 HH2 TRP A 37 13.889 31.214 19.419 1.00 0.00 H new ATOM 561 N LYS A 38 13.040 38.730 13.494 1.00 0.00 N ATOM 562 CA LYS A 38 12.303 39.359 12.407 1.00 4.00 C ATOM 563 C LYS A 38 13.186 40.360 11.668 1.00 0.00 C ATOM 564 O LYS A 38 13.493 40.168 10.493 1.00 0.00 O ATOM 565 CB LYS A 38 11.042 39.997 13.004 1.00 0.00 C ATOM 566 CG LYS A 38 10.024 40.579 12.022 1.00 0.00 C ATOM 567 CD LYS A 38 8.817 41.046 12.852 1.00 0.00 C ATOM 568 CE LYS A 38 8.127 42.269 12.239 1.00 0.00 C ATOM 569 NZ LYS A 38 7.200 42.888 13.203 1.00 0.00 N ATOM 0 H LYS A 38 12.635 38.924 14.410 1.00 0.00 H new ATOM 0 HA LYS A 38 12.001 38.625 11.660 1.00 4.00 H new ATOM 0 HB2 LYS A 38 10.536 39.245 13.609 1.00 0.00 H new ATOM 0 HB3 LYS A 38 11.353 40.793 13.680 1.00 0.00 H new ATOM 0 HG2 LYS A 38 10.456 41.412 11.467 1.00 0.00 H new ATOM 0 HG3 LYS A 38 9.722 39.830 11.290 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.099 40.230 12.935 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.145 41.286 13.863 1.00 0.00 H new ATOM 0 HE2 LYS A 38 8.877 42.998 11.930 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.582 41.973 11.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.565 43.543 12.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.637 42.147 13.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.743 43.412 13.919 1.00 0.00 H new ATOM 583 N CYS A 39 13.585 41.426 12.368 1.00 0.00 N ATOM 584 CA CYS A 39 14.348 42.531 11.839 1.00 4.00 C ATOM 585 C CYS A 39 15.831 42.434 12.217 1.00 0.00 C ATOM 586 O CYS A 39 16.668 42.601 11.332 1.00 0.00 O ATOM 587 CB CYS A 39 13.696 43.853 12.258 1.00 0.00 C ATOM 588 SG CYS A 39 13.955 44.469 13.940 1.00 0.00 S ATOM 0 H CYS A 39 13.370 41.535 13.359 1.00 0.00 H new ATOM 0 HA CYS A 39 14.332 42.489 10.750 1.00 4.00 H new ATOM 0 HB2 CYS A 39 14.043 44.623 11.569 1.00 0.00 H new ATOM 0 HB3 CYS A 39 12.621 43.751 12.107 1.00 0.00 H new ATOM 0 HG CYS A 39 13.733 43.512 14.792 1.00 0.00 H new ATOM 593 N GLY A 40 16.172 42.155 13.489 1.00 0.00 N ATOM 594 CA GLY A 40 17.567 42.033 13.915 1.00 4.00 C ATOM 595 C GLY A 40 17.969 43.043 14.990 1.00 0.00 C ATOM 596 O GLY A 40 19.133 43.077 15.385 1.00 0.00 O ATOM 0 H GLY A 40 15.494 42.011 14.237 1.00 0.00 H new ATOM 0 HA2 GLY A 40 17.736 41.025 14.294 1.00 4.00 H new ATOM 0 HA3 GLY A 40 18.215 42.160 13.048 1.00 4.00 H new ATOM 600 N LYS A 41 17.030 43.867 15.468 1.00 0.00 N ATOM 601 CA LYS A 41 17.250 44.863 16.483 1.00 4.00 C ATOM 602 C LYS A 41 17.215 44.219 17.853 1.00 0.00 C ATOM 603 O LYS A 41 16.646 43.149 18.021 1.00 0.00 O ATOM 604 CB LYS A 41 16.072 45.819 16.418 1.00 0.00 C ATOM 605 CG LYS A 41 16.234 46.969 15.437 1.00 0.00 C ATOM 606 CD LYS A 41 17.233 48.034 15.893 1.00 0.00 C ATOM 607 CE LYS A 41 17.244 49.226 14.923 1.00 0.00 C ATOM 608 NZ LYS A 41 15.926 49.885 14.815 1.00 0.00 N ATOM 0 H LYS A 41 16.066 43.845 15.136 1.00 0.00 H new ATOM 0 HA LYS A 41 18.210 45.355 16.325 1.00 4.00 H new ATOM 0 HB2 LYS A 41 15.179 45.254 16.149 1.00 0.00 H new ATOM 0 HB3 LYS A 41 15.902 46.231 17.413 1.00 0.00 H new ATOM 0 HG2 LYS A 41 16.556 46.571 14.475 1.00 0.00 H new ATOM 0 HG3 LYS A 41 15.263 47.439 15.279 1.00 0.00 H new ATOM 0 HD2 LYS A 41 16.973 48.377 16.894 1.00 0.00 H new ATOM 0 HD3 LYS A 41 18.231 47.600 15.954 1.00 0.00 H new ATOM 0 HE2 LYS A 41 17.983 49.954 15.257 1.00 0.00 H new ATOM 0 HE3 LYS A 41 17.556 48.884 13.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 16.047 50.916 14.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 15.490 49.641 13.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 15.312 49.562 15.590 1.00 0.00 H new ATOM 622 N GLU A 42 17.761 44.919 18.841 1.00 0.00 N ATOM 623 CA GLU A 42 17.830 44.443 20.210 1.00 4.00 C ATOM 624 C GLU A 42 16.862 45.205 21.113 1.00 0.00 C ATOM 625 O GLU A 42 16.279 46.212 20.711 1.00 0.00 O ATOM 626 CB GLU A 42 19.283 44.426 20.709 1.00 0.00 C ATOM 627 CG GLU A 42 20.338 44.923 19.715 1.00 0.00 C ATOM 628 CD GLU A 42 21.749 44.783 20.284 1.00 0.00 C ATOM 629 OE1 GLU A 42 22.217 43.626 20.361 1.00 0.00 O ATOM 630 OE2 GLU A 42 22.330 45.832 20.640 1.00 0.00 O ATOM 0 H GLU A 42 18.172 45.843 18.708 1.00 0.00 H new ATOM 0 HA GLU A 42 17.494 43.407 20.245 1.00 4.00 H new ATOM 0 HB2 GLU A 42 19.345 45.037 21.610 1.00 0.00 H new ATOM 0 HB3 GLU A 42 19.536 43.406 20.998 1.00 0.00 H new ATOM 0 HG2 GLU A 42 20.261 44.357 18.787 1.00 0.00 H new ATOM 0 HG3 GLU A 42 20.145 45.967 19.469 1.00 0.00 H new ATOM 637 N GLY A 43 16.661 44.672 22.323 1.00 0.00 N ATOM 638 CA GLY A 43 15.705 45.165 23.300 1.00 4.00 C ATOM 639 C GLY A 43 14.422 44.338 23.234 1.00 0.00 C ATOM 640 O GLY A 43 13.950 43.848 24.259 1.00 0.00 O ATOM 0 H GLY A 43 17.181 43.859 22.653 1.00 0.00 H new ATOM 0 HA2 GLY A 43 16.133 45.109 24.301 1.00 4.00 H new ATOM 0 HA3 GLY A 43 15.482 46.214 23.107 1.00 4.00 H new ATOM 644 N HIS A 44 13.859 44.196 22.025 1.00 0.00 N ATOM 645 CA HIS A 44 12.597 43.505 21.794 1.00 4.00 C ATOM 646 C HIS A 44 12.804 42.046 21.348 1.00 0.00 C ATOM 647 O HIS A 44 13.762 41.397 21.767 1.00 0.00 O ATOM 648 CB HIS A 44 11.694 44.353 20.884 1.00 0.00 C ATOM 649 CG HIS A 44 12.176 44.585 19.476 1.00 0.00 C ATOM 650 ND1 HIS A 44 12.873 45.694 19.049 1.00 0.00 N ATOM 651 CD2 HIS A 44 11.998 43.863 18.333 1.00 0.00 C ATOM 652 CE1 HIS A 44 12.977 45.579 17.711 1.00 0.00 C ATOM 653 NE2 HIS A 44 12.506 44.437 17.185 1.00 0.00 N ATOM 0 H HIS A 44 14.280 44.566 21.173 1.00 0.00 H new ATOM 0 HA HIS A 44 12.059 43.403 22.736 1.00 4.00 H new ATOM 0 HB2 HIS A 44 10.716 43.874 20.834 1.00 0.00 H new ATOM 0 HB3 HIS A 44 11.549 45.324 21.358 1.00 0.00 H new ATOM 0 HD1 HIS A 44 13.237 46.450 19.629 1.00 0.00 H new ATOM 0 HD2 HIS A 44 11.494 42.908 18.326 1.00 0.00 H new ATOM 0 HE1 HIS A 44 13.412 46.356 17.100 1.00 0.00 H new ATOM 661 N GLN A 45 11.883 41.528 20.523 1.00 0.00 N ATOM 662 CA GLN A 45 11.796 40.144 20.074 1.00 4.00 C ATOM 663 C GLN A 45 10.870 40.101 18.849 1.00 0.00 C ATOM 664 O GLN A 45 10.125 41.049 18.639 1.00 0.00 O ATOM 665 CB GLN A 45 11.163 39.388 21.246 1.00 0.00 C ATOM 666 CG GLN A 45 11.286 37.869 21.196 1.00 0.00 C ATOM 667 CD GLN A 45 10.746 37.237 22.479 1.00 0.00 C ATOM 668 OE1 GLN A 45 9.651 37.562 22.930 1.00 0.00 O ATOM 669 NE2 GLN A 45 11.514 36.329 23.081 1.00 0.00 N ATOM 0 H GLN A 45 11.138 42.104 20.132 1.00 0.00 H new ATOM 0 HA GLN A 45 12.758 39.714 19.796 1.00 4.00 H new ATOM 0 HB2 GLN A 45 11.619 39.741 22.171 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.105 39.647 21.293 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.737 37.484 20.337 1.00 0.00 H new ATOM 0 HG3 GLN A 45 12.330 37.589 21.059 1.00 0.00 H new ATOM 0 HE21 GLN A 45 12.419 36.081 22.681 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.197 35.883 23.942 1.00 0.00 H new ATOM 678 N MET A 46 10.861 39.022 18.055 1.00 0.00 N ATOM 679 CA MET A 46 10.069 38.926 16.821 1.00 4.00 C ATOM 680 C MET A 46 8.578 39.235 17.007 1.00 0.00 C ATOM 681 O MET A 46 7.913 39.647 16.059 1.00 0.00 O ATOM 682 CB MET A 46 10.291 37.569 16.126 1.00 0.00 C ATOM 683 CG MET A 46 9.883 36.317 16.924 1.00 0.00 C ATOM 684 SD MET A 46 8.114 35.891 16.920 1.00 0.00 S ATOM 685 CE MET A 46 8.229 34.075 16.916 1.00 0.00 C ATOM 0 H MET A 46 11.408 38.184 18.253 1.00 0.00 H new ATOM 0 HA MET A 46 10.440 39.714 16.166 1.00 4.00 H new ATOM 0 HB2 MET A 46 9.737 37.571 15.187 1.00 0.00 H new ATOM 0 HB3 MET A 46 11.348 37.484 15.873 1.00 0.00 H new ATOM 0 HG2 MET A 46 10.440 35.466 16.531 1.00 0.00 H new ATOM 0 HG3 MET A 46 10.198 36.454 17.958 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.227 33.647 16.913 1.00 0.00 H new ATOM 0 HE2 MET A 46 8.766 33.746 16.026 1.00 0.00 H new ATOM 0 HE3 MET A 46 8.763 33.742 17.806 1.00 0.00 H new ATOM 695 N LYS A 47 8.064 39.049 18.226 1.00 0.00 N ATOM 696 CA LYS A 47 6.669 39.264 18.586 1.00 4.00 C ATOM 697 C LYS A 47 6.493 40.739 18.948 1.00 0.00 C ATOM 698 O LYS A 47 5.546 41.393 18.518 1.00 0.00 O ATOM 699 CB LYS A 47 6.252 38.379 19.774 1.00 0.00 C ATOM 700 CG LYS A 47 7.356 37.484 20.359 1.00 0.00 C ATOM 701 CD LYS A 47 6.792 36.363 21.242 1.00 0.00 C ATOM 702 CE LYS A 47 7.779 35.187 21.283 1.00 0.00 C ATOM 703 NZ LYS A 47 7.351 34.136 22.220 1.00 0.00 N ATOM 0 H LYS A 47 8.631 38.734 19.013 1.00 0.00 H new ATOM 0 HA LYS A 47 6.035 38.995 17.741 1.00 4.00 H new ATOM 0 HB2 LYS A 47 5.873 39.023 20.568 1.00 0.00 H new ATOM 0 HB3 LYS A 47 5.425 37.744 19.457 1.00 0.00 H new ATOM 0 HG2 LYS A 47 7.934 37.046 19.545 1.00 0.00 H new ATOM 0 HG3 LYS A 47 8.043 38.095 20.946 1.00 0.00 H new ATOM 0 HD2 LYS A 47 6.615 36.736 22.251 1.00 0.00 H new ATOM 0 HD3 LYS A 47 5.830 36.029 20.852 1.00 0.00 H new ATOM 0 HE2 LYS A 47 7.878 34.763 20.284 1.00 0.00 H new ATOM 0 HE3 LYS A 47 8.764 35.551 21.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 8.046 33.363 22.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 7.281 34.533 23.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 6.423 33.769 21.929 1.00 0.00 H new ATOM 717 N ASP A 48 7.428 41.237 19.758 1.00 0.00 N ATOM 718 CA ASP A 48 7.455 42.582 20.317 1.00 4.00 C ATOM 719 C ASP A 48 7.856 43.638 19.281 1.00 0.00 C ATOM 720 O ASP A 48 7.579 44.820 19.477 1.00 0.00 O ATOM 721 CB ASP A 48 8.445 42.587 21.482 1.00 0.00 C ATOM 722 CG ASP A 48 7.930 41.802 22.683 1.00 0.00 C ATOM 723 OD1 ASP A 48 7.992 40.556 22.618 1.00 0.00 O ATOM 724 OD2 ASP A 48 7.480 42.460 23.646 1.00 0.00 O ATOM 0 H ASP A 48 8.229 40.680 20.056 1.00 0.00 H new ATOM 0 HA ASP A 48 6.451 42.842 20.652 1.00 4.00 H new ATOM 0 HB2 ASP A 48 9.393 42.162 21.152 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.645 43.616 21.782 1.00 0.00 H new ATOM 729 N CYS A 49 8.524 43.217 18.200 1.00 0.00 N ATOM 730 CA CYS A 49 9.032 44.064 17.132 1.00 4.00 C ATOM 731 C CYS A 49 7.914 44.909 16.536 1.00 0.00 C ATOM 732 O CYS A 49 6.798 44.441 16.317 1.00 0.00 O ATOM 733 CB CYS A 49 9.707 43.187 16.085 1.00 0.00 C ATOM 734 SG CYS A 49 10.291 43.957 14.560 1.00 0.00 S ATOM 0 H CYS A 49 8.731 42.230 18.046 1.00 0.00 H new ATOM 0 HA CYS A 49 9.771 44.760 17.529 1.00 4.00 H new ATOM 0 HB2 CYS A 49 10.561 42.703 16.559 1.00 0.00 H new ATOM 0 HB3 CYS A 49 9.005 42.399 15.811 1.00 0.00 H new ATOM 0 HG CYS A 49 11.586 44.065 14.597 1.00 0.00 H new