USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=14 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 157:sc= -0.576 USER MOD Set 1.2: A 39 CYS SG : rot -50:sc= -0.608 USER MOD Set 1.3: A 41 LYS NZ :NH3+ 152:sc= 0.133 (180deg=-0.115) USER MOD Set 1.4: A 44 HIS : no HE2:sc= -1.45 K(o=-2.2,f=-3) USER MOD Set 1.5: A 49 CYS SG : rot 87:sc= 0.292 USER MOD Set 2.1: A 15 CYS SG : rot 168:sc= -0.748 USER MOD Set 2.2: A 18 CYS SG : rot -56:sc= 0.649 USER MOD Set 2.3: A 23 HIS : no HE2:sc= -2.02 X(o=-1.3,f=-1.6) USER MOD Set 2.4: A 28 CYS SG : rot 110:sc= 0.819 USER MOD Set 3.1: A 17 ASN : amide:sc= -0.687! C(o=-0.63!,f=-2.4!) USER MOD Set 3.2: A 33 LYS NZ :NH3+ -159:sc= 0.0594 (180deg=-0.0126) USER MOD Single : A 14 LYS NZ :NH3+ 150:sc= -0.0289 (180deg=-1.03) USER MOD Single : A 20 LYS NZ :NH3+ 166:sc= -0.0354 (180deg=-0.227) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0149 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 160:sc= 0.685 (180deg=0.451) USER MOD Single : A 45 GLN : amide:sc= 0 K(o=0,f=-1.4!) 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 7.014 23.307 12.492 1.00 0.00 N ATOM 173 CA VAL A 13 8.024 24.350 12.593 1.00 4.00 C ATOM 174 C VAL A 13 9.260 24.049 11.761 1.00 0.00 C ATOM 175 O VAL A 13 9.518 22.908 11.376 1.00 0.00 O ATOM 176 CB VAL A 13 8.445 24.545 14.062 1.00 0.00 C ATOM 177 CG1 VAL A 13 9.226 23.378 14.663 1.00 0.00 C ATOM 178 CG2 VAL A 13 9.306 25.785 14.261 1.00 0.00 C ATOM 0 HA VAL A 13 7.570 25.261 12.204 1.00 4.00 H new ATOM 0 HB VAL A 13 7.487 24.636 14.574 1.00 0.00 H new ATOM 0 HG11 VAL A 13 9.479 23.605 15.699 1.00 0.00 H new ATOM 0 HG12 VAL A 13 8.616 22.475 14.628 1.00 0.00 H new ATOM 0 HG13 VAL A 13 10.141 23.220 14.092 1.00 0.00 H new ATOM 0 HG21 VAL A 13 9.575 25.876 15.313 1.00 0.00 H new ATOM 0 HG22 VAL A 13 10.212 25.699 13.661 1.00 0.00 H new ATOM 0 HG23 VAL A 13 8.748 26.669 13.952 1.00 0.00 H new ATOM 188 N LYS A 14 10.011 25.130 11.541 1.00 0.00 N ATOM 189 CA LYS A 14 11.316 25.166 10.913 1.00 4.00 C ATOM 190 C LYS A 14 12.146 26.182 11.706 1.00 0.00 C ATOM 191 O LYS A 14 12.048 27.392 11.515 1.00 0.00 O ATOM 192 CB LYS A 14 11.291 25.391 9.396 1.00 0.00 C ATOM 193 CG LYS A 14 11.038 26.835 8.988 1.00 0.00 C ATOM 194 CD LYS A 14 10.459 26.978 7.570 1.00 0.00 C ATOM 195 CE LYS A 14 11.411 26.559 6.437 1.00 0.00 C ATOM 196 NZ LYS A 14 11.567 25.098 6.308 1.00 0.00 N ATOM 0 H LYS A 14 9.695 26.060 11.818 1.00 0.00 H new ATOM 0 HA LYS A 14 11.786 24.184 10.961 1.00 4.00 H new ATOM 0 HB2 LYS A 14 12.243 25.067 8.975 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.518 24.760 8.958 1.00 0.00 H new ATOM 0 HG2 LYS A 14 10.350 27.291 9.701 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.974 27.391 9.048 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.551 26.379 7.502 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.168 28.017 7.415 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.040 26.961 5.494 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.389 27.007 6.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.760 24.856 5.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 12.359 24.780 6.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 10.692 24.627 6.615 1.00 0.00 H new ATOM 210 N CYS A 15 12.900 25.643 12.662 1.00 0.00 N ATOM 211 CA CYS A 15 13.798 26.296 13.602 1.00 4.00 C ATOM 212 C CYS A 15 14.270 27.680 13.150 1.00 0.00 C ATOM 213 O CYS A 15 14.994 27.770 12.165 1.00 0.00 O ATOM 214 CB CYS A 15 14.997 25.359 13.750 1.00 0.00 C ATOM 215 SG CYS A 15 16.418 26.004 14.630 1.00 0.00 S ATOM 0 H CYS A 15 12.893 24.634 12.809 1.00 0.00 H new ATOM 0 HA CYS A 15 13.270 26.471 14.540 1.00 4.00 H new ATOM 0 HB2 CYS A 15 14.662 24.456 14.260 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.321 25.061 12.753 1.00 0.00 H new ATOM 0 HG CYS A 15 17.239 25.033 14.900 1.00 0.00 H new ATOM 220 N PHE A 16 13.906 28.760 13.857 1.00 0.00 N ATOM 221 CA PHE A 16 14.413 30.097 13.542 1.00 4.00 C ATOM 222 C PHE A 16 15.849 30.286 14.059 1.00 0.00 C ATOM 223 O PHE A 16 16.135 31.234 14.788 1.00 0.00 O ATOM 224 CB PHE A 16 13.461 31.195 14.060 1.00 0.00 C ATOM 225 CG PHE A 16 12.138 31.414 13.336 1.00 0.00 C ATOM 226 CD1 PHE A 16 12.000 31.195 11.948 1.00 0.00 C ATOM 227 CD2 PHE A 16 11.034 31.897 14.067 1.00 0.00 C ATOM 228 CE1 PHE A 16 10.768 31.428 11.313 1.00 0.00 C ATOM 229 CE2 PHE A 16 9.801 32.126 13.432 1.00 0.00 C ATOM 230 CZ PHE A 16 9.665 31.883 12.055 1.00 0.00 C ATOM 0 H PHE A 16 13.263 28.730 14.649 1.00 0.00 H new ATOM 0 HA PHE A 16 14.449 30.193 12.457 1.00 4.00 H new ATOM 0 HB2 PHE A 16 13.235 30.972 15.103 1.00 0.00 H new ATOM 0 HB3 PHE A 16 14.006 32.139 14.047 1.00 0.00 H new ATOM 0 HD1 PHE A 16 12.845 30.847 11.372 1.00 0.00 H new ATOM 0 HD2 PHE A 16 11.136 32.093 15.124 1.00 0.00 H new ATOM 0 HE1 PHE A 16 10.669 31.257 10.251 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.959 32.489 14.002 1.00 0.00 H new ATOM 0 HZ PHE A 16 8.715 32.046 11.568 1.00 0.00 H new ATOM 240 N ASN A 17 16.758 29.393 13.652 1.00 0.00 N ATOM 241 CA ASN A 17 18.181 29.466 13.936 1.00 4.00 C ATOM 242 C ASN A 17 18.949 28.764 12.814 1.00 0.00 C ATOM 243 O ASN A 17 19.558 29.430 11.979 1.00 0.00 O ATOM 244 CB ASN A 17 18.485 28.864 15.312 1.00 0.00 C ATOM 245 CG ASN A 17 19.892 29.210 15.787 1.00 0.00 C ATOM 246 OD1 ASN A 17 20.557 30.087 15.235 1.00 0.00 O ATOM 247 ND2 ASN A 17 20.359 28.508 16.816 1.00 0.00 N ATOM 0 H ASN A 17 16.507 28.575 13.097 1.00 0.00 H new ATOM 0 HA ASN A 17 18.503 30.507 13.971 1.00 4.00 H new ATOM 0 HB2 ASN A 17 17.757 29.229 16.037 1.00 0.00 H new ATOM 0 HB3 ASN A 17 18.373 27.781 15.267 1.00 0.00 H new ATOM 0 HD21 ASN A 17 21.297 28.689 17.173 1.00 0.00 H new ATOM 0 HD22 ASN A 17 19.779 27.789 17.248 1.00 0.00 H new ATOM 254 N CYS A 18 18.900 27.426 12.794 1.00 0.00 N ATOM 255 CA CYS A 18 19.495 26.582 11.775 1.00 4.00 C ATOM 256 C CYS A 18 18.523 26.380 10.604 1.00 0.00 C ATOM 257 O CYS A 18 18.980 26.232 9.471 1.00 0.00 O ATOM 258 CB CYS A 18 19.995 25.263 12.377 1.00 0.00 C ATOM 259 SG CYS A 18 18.812 23.898 12.515 1.00 0.00 S ATOM 0 H CYS A 18 18.424 26.890 13.520 1.00 0.00 H new ATOM 0 HA CYS A 18 20.373 27.084 11.368 1.00 4.00 H new ATOM 0 HB2 CYS A 18 20.837 24.918 11.776 1.00 0.00 H new ATOM 0 HB3 CYS A 18 20.381 25.475 13.374 1.00 0.00 H new ATOM 0 HG CYS A 18 17.781 24.285 13.206 1.00 0.00 H new ATOM 264 N GLY A 19 17.199 26.382 10.852 1.00 0.00 N ATOM 265 CA GLY A 19 16.214 26.314 9.766 1.00 4.00 C ATOM 266 C GLY A 19 15.727 24.910 9.427 1.00 0.00 C ATOM 267 O GLY A 19 14.906 24.770 8.520 1.00 0.00 O ATOM 0 H GLY A 19 16.794 26.430 11.787 1.00 0.00 H new ATOM 0 HA2 GLY A 19 15.353 26.926 10.037 1.00 4.00 H new ATOM 0 HA3 GLY A 19 16.651 26.757 8.871 1.00 4.00 H new ATOM 271 N LYS A 20 16.193 23.871 10.131 1.00 0.00 N ATOM 272 CA LYS A 20 15.695 22.527 9.938 1.00 4.00 C ATOM 273 C LYS A 20 14.289 22.404 10.474 1.00 0.00 C ATOM 274 O LYS A 20 13.856 23.173 11.329 1.00 0.00 O ATOM 275 CB LYS A 20 16.543 21.535 10.711 1.00 0.00 C ATOM 276 CG LYS A 20 17.950 21.405 10.168 1.00 0.00 C ATOM 277 CD LYS A 20 18.019 20.795 8.762 1.00 0.00 C ATOM 278 CE LYS A 20 19.469 20.634 8.293 1.00 0.00 C ATOM 279 NZ LYS A 20 20.230 19.704 9.145 1.00 0.00 N ATOM 0 H LYS A 20 16.920 23.949 10.842 1.00 0.00 H new ATOM 0 HA LYS A 20 15.725 22.319 8.868 1.00 4.00 H new ATOM 0 HB2 LYS A 20 16.590 21.843 11.755 1.00 0.00 H new ATOM 0 HB3 LYS A 20 16.060 20.558 10.688 1.00 0.00 H new ATOM 0 HG2 LYS A 20 18.414 22.391 10.149 1.00 0.00 H new ATOM 0 HG3 LYS A 20 18.537 20.789 10.850 1.00 0.00 H new ATOM 0 HD2 LYS A 20 17.525 19.824 8.761 1.00 0.00 H new ATOM 0 HD3 LYS A 20 17.477 21.430 8.061 1.00 0.00 H new ATOM 0 HE2 LYS A 20 19.478 20.272 7.265 1.00 0.00 H new ATOM 0 HE3 LYS A 20 19.959 21.608 8.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 21.116 19.441 8.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 20.449 20.164 10.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 19.664 18.849 9.318 1.00 0.00 H new ATOM 293 N GLU A 21 13.616 21.386 9.950 1.00 0.00 N ATOM 294 CA GLU A 21 12.217 21.119 10.225 1.00 4.00 C ATOM 295 C GLU A 21 12.056 20.110 11.350 1.00 0.00 C ATOM 296 O GLU A 21 12.933 19.283 11.599 1.00 0.00 O ATOM 297 CB GLU A 21 11.489 20.701 8.943 1.00 0.00 C ATOM 298 CG GLU A 21 11.203 21.960 8.115 1.00 0.00 C ATOM 299 CD GLU A 21 10.571 21.685 6.753 1.00 0.00 C ATOM 300 OE1 GLU A 21 10.513 20.500 6.362 1.00 0.00 O ATOM 301 OE2 GLU A 21 10.164 22.687 6.123 1.00 0.00 O ATOM 0 H GLU A 21 14.039 20.713 9.311 1.00 0.00 H new ATOM 0 HA GLU A 21 11.748 22.039 10.574 1.00 4.00 H new ATOM 0 HB2 GLU A 21 12.099 20.002 8.371 1.00 0.00 H new ATOM 0 HB3 GLU A 21 10.559 20.187 9.186 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.541 22.613 8.684 1.00 0.00 H new ATOM 0 HG3 GLU A 21 12.136 22.503 7.967 1.00 0.00 H new ATOM 308 N GLY A 22 10.917 20.213 12.039 1.00 0.00 N ATOM 309 CA GLY A 22 10.549 19.325 13.122 1.00 4.00 C ATOM 310 C GLY A 22 11.148 19.735 14.468 1.00 0.00 C ATOM 311 O GLY A 22 11.070 18.944 15.406 1.00 0.00 O ATOM 0 H GLY A 22 10.219 20.932 11.849 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.463 19.298 13.208 1.00 4.00 H new ATOM 0 HA3 GLY A 22 10.874 18.313 12.880 1.00 4.00 H new ATOM 315 N HIS A 23 11.730 20.941 14.594 1.00 0.00 N ATOM 316 CA HIS A 23 12.208 21.427 15.880 1.00 4.00 C ATOM 317 C HIS A 23 12.256 22.955 15.911 1.00 0.00 C ATOM 318 O HIS A 23 12.425 23.589 14.871 1.00 0.00 O ATOM 319 CB HIS A 23 13.537 20.788 16.315 1.00 0.00 C ATOM 320 CG HIS A 23 14.757 21.282 15.585 1.00 0.00 C ATOM 321 ND1 HIS A 23 15.422 20.589 14.599 1.00 0.00 N ATOM 322 CD2 HIS A 23 15.496 22.423 15.748 1.00 0.00 C ATOM 323 CE1 HIS A 23 16.475 21.349 14.252 1.00 0.00 C ATOM 324 NE2 HIS A 23 16.558 22.549 14.850 1.00 0.00 N ATOM 0 H HIS A 23 11.876 21.587 13.818 1.00 0.00 H new ATOM 0 HA HIS A 23 11.480 21.106 16.625 1.00 4.00 H new ATOM 0 HB2 HIS A 23 13.675 20.966 17.381 1.00 0.00 H new ATOM 0 HB3 HIS A 23 13.464 19.709 16.179 1.00 0.00 H new ATOM 0 HD1 HIS A 23 15.167 19.681 14.210 1.00 0.00 H new ATOM 0 HD2 HIS A 23 15.277 23.161 16.505 1.00 0.00 H new ATOM 0 HE1 HIS A 23 17.210 21.015 13.535 1.00 0.00 H new ATOM 332 N THR A 24 12.091 23.534 17.103 1.00 0.00 N ATOM 333 CA THR A 24 12.106 24.968 17.344 1.00 4.00 C ATOM 334 C THR A 24 13.524 25.370 17.736 1.00 0.00 C ATOM 335 O THR A 24 14.298 24.548 18.222 1.00 0.00 O ATOM 336 CB THR A 24 11.130 25.314 18.489 1.00 4.00 C ATOM 337 OG1 THR A 24 11.412 24.501 19.612 1.00 0.00 O ATOM 338 CG2 THR A 24 9.647 25.145 18.124 1.00 0.00 C ATOM 0 H THR A 24 11.938 22.992 17.954 1.00 0.00 H new ATOM 0 HA THR A 24 11.797 25.505 16.447 1.00 4.00 H new ATOM 0 HB THR A 24 11.285 26.371 18.705 1.00 4.00 H new ATOM 0 HG1 THR A 24 10.794 24.722 20.339 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.029 25.408 18.982 1.00 0.00 H new ATOM 0 HG22 THR A 24 9.402 25.798 17.286 1.00 0.00 H new ATOM 0 HG23 THR A 24 9.457 24.109 17.844 1.00 0.00 H new ATOM 346 N ALA A 25 13.847 26.651 17.560 1.00 0.00 N ATOM 347 CA ALA A 25 15.155 27.207 17.871 1.00 4.00 C ATOM 348 C ALA A 25 15.597 26.926 19.313 1.00 0.00 C ATOM 349 O ALA A 25 16.795 26.826 19.563 1.00 0.00 O ATOM 350 CB ALA A 25 15.155 28.698 17.544 1.00 0.00 C ATOM 0 H ALA A 25 13.192 27.340 17.190 1.00 0.00 H new ATOM 0 HA ALA A 25 15.897 26.707 17.249 1.00 4.00 H new ATOM 0 HB1 ALA A 25 16.133 29.121 17.775 1.00 0.00 H new ATOM 0 HB2 ALA A 25 14.940 28.838 16.485 1.00 0.00 H new ATOM 0 HB3 ALA A 25 14.392 29.201 18.139 1.00 0.00 H new ATOM 356 N ARG A 26 14.649 26.772 20.248 1.00 0.00 N ATOM 357 CA ARG A 26 14.935 26.392 21.630 1.00 4.00 C ATOM 358 C ARG A 26 15.516 24.980 21.717 1.00 0.00 C ATOM 359 O ARG A 26 16.414 24.725 22.516 1.00 0.00 O ATOM 360 CB ARG A 26 13.659 26.453 22.480 1.00 0.00 C ATOM 361 CG ARG A 26 13.101 27.875 22.527 1.00 0.00 C ATOM 362 CD ARG A 26 11.971 28.042 23.546 1.00 0.00 C ATOM 363 NE ARG A 26 10.849 27.126 23.293 1.00 0.00 N ATOM 364 CZ ARG A 26 9.573 27.320 23.671 1.00 0.00 C ATOM 365 NH1 ARG A 26 9.168 28.470 24.231 1.00 0.00 N ATOM 366 NH2 ARG A 26 8.687 26.334 23.473 1.00 0.00 N ATOM 0 H ARG A 26 13.656 26.910 20.060 1.00 0.00 H new ATOM 0 HA ARG A 26 15.671 27.101 22.010 1.00 4.00 H new ATOM 0 HB2 ARG A 26 12.910 25.778 22.067 1.00 0.00 H new ATOM 0 HB3 ARG A 26 13.875 26.109 23.492 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.907 28.568 22.770 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.734 28.148 21.538 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.361 27.867 24.549 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.610 29.070 23.519 1.00 0.00 H new ATOM 0 HE ARG A 26 11.057 26.266 22.785 1.00 0.00 H new ATOM 0 HH11 ARG A 26 9.835 29.227 24.380 1.00 0.00 H new ATOM 0 HH12 ARG A 26 8.193 28.587 24.507 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.986 25.458 23.043 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.714 26.459 23.752 1.00 0.00 H new ATOM 380 N ASN A 27 14.955 24.062 20.925 1.00 0.00 N ATOM 381 CA ASN A 27 15.299 22.649 20.906 1.00 0.00 C ATOM 382 C ASN A 27 16.647 22.462 20.216 1.00 0.00 C ATOM 383 O ASN A 27 17.442 21.605 20.596 1.00 0.00 O ATOM 384 CB ASN A 27 14.199 21.909 20.135 1.00 0.00 C ATOM 385 CG ASN A 27 14.224 20.389 20.304 1.00 0.00 C ATOM 386 OD1 ASN A 27 15.147 19.821 20.882 1.00 0.00 O ATOM 387 ND2 ASN A 27 13.192 19.717 19.792 1.00 0.00 N ATOM 0 H ASN A 27 14.222 24.298 20.256 1.00 0.00 H new ATOM 0 HA ASN A 27 15.375 22.255 21.919 1.00 0.00 H new ATOM 0 HB2 ASN A 27 13.229 22.283 20.461 1.00 0.00 H new ATOM 0 HB3 ASN A 27 14.292 22.146 19.075 1.00 0.00 H new ATOM 0 HD21 ASN A 27 13.153 18.701 19.875 1.00 0.00 H new ATOM 0 HD22 ASN A 27 12.441 20.219 19.318 1.00 0.00 H new ATOM 394 N CYS A 28 16.871 23.273 19.178 1.00 0.00 N ATOM 395 CA CYS A 28 18.026 23.209 18.310 1.00 4.00 C ATOM 396 C CYS A 28 19.352 23.246 19.076 1.00 0.00 C ATOM 397 O CYS A 28 19.502 23.978 20.054 1.00 0.00 O ATOM 398 CB CYS A 28 17.973 24.361 17.321 1.00 0.00 C ATOM 399 SG CYS A 28 19.301 24.325 16.101 1.00 0.00 S ATOM 0 H CYS A 28 16.222 24.016 18.919 1.00 0.00 H new ATOM 0 HA CYS A 28 17.989 22.252 17.790 1.00 4.00 H new ATOM 0 HB2 CYS A 28 17.014 24.341 16.803 1.00 0.00 H new ATOM 0 HB3 CYS A 28 18.019 25.302 17.869 1.00 0.00 H new ATOM 0 HG CYS A 28 18.810 24.030 14.934 1.00 0.00 H new ATOM 404 N ARG A 29 20.310 22.451 18.591 1.00 0.00 N ATOM 405 CA ARG A 29 21.657 22.315 19.114 1.00 4.00 C ATOM 406 C ARG A 29 22.472 23.602 18.981 1.00 0.00 C ATOM 407 O ARG A 29 23.184 23.984 19.908 1.00 0.00 O ATOM 408 CB ARG A 29 22.332 21.157 18.384 1.00 0.00 C ATOM 409 CG ARG A 29 21.653 19.849 18.805 1.00 0.00 C ATOM 410 CD ARG A 29 21.931 18.698 17.833 1.00 0.00 C ATOM 411 NE ARG A 29 21.294 18.936 16.529 1.00 0.00 N ATOM 412 CZ ARG A 29 21.226 18.044 15.525 1.00 0.00 C ATOM 413 NH1 ARG A 29 21.768 16.824 15.648 1.00 0.00 N ATOM 414 NH2 ARG A 29 20.604 18.375 14.385 1.00 0.00 N ATOM 0 H ARG A 29 20.150 21.856 17.778 1.00 0.00 H new ATOM 0 HA ARG A 29 21.603 22.111 20.183 1.00 4.00 H new ATOM 0 HB2 ARG A 29 22.254 21.293 17.305 1.00 0.00 H new ATOM 0 HB3 ARG A 29 23.395 21.126 18.625 1.00 0.00 H new ATOM 0 HG2 ARG A 29 21.998 19.570 19.800 1.00 0.00 H new ATOM 0 HG3 ARG A 29 20.577 20.009 18.874 1.00 0.00 H new ATOM 0 HD2 ARG A 29 23.007 18.583 17.699 1.00 0.00 H new ATOM 0 HD3 ARG A 29 21.561 17.764 18.256 1.00 0.00 H new ATOM 0 HE ARG A 29 20.870 19.851 16.374 1.00 0.00 H new ATOM 0 HH11 ARG A 29 22.241 16.561 16.513 1.00 0.00 H new ATOM 0 HH12 ARG A 29 21.708 16.159 14.877 1.00 0.00 H new ATOM 0 HH21 ARG A 29 20.185 19.299 14.282 1.00 0.00 H new ATOM 0 HH22 ARG A 29 20.549 17.703 13.620 1.00 0.00 H new ATOM 428 N ALA A 30 22.392 24.239 17.808 1.00 0.00 N ATOM 429 CA ALA A 30 23.177 25.420 17.466 1.00 4.00 C ATOM 430 C ALA A 30 22.823 26.610 18.371 1.00 0.00 C ATOM 431 O ALA A 30 21.685 26.710 18.830 1.00 0.00 O ATOM 432 CB ALA A 30 22.951 25.779 15.992 1.00 0.00 C ATOM 0 H ALA A 30 21.767 23.939 17.059 1.00 0.00 H new ATOM 0 HA ALA A 30 24.231 25.191 17.624 1.00 4.00 H new ATOM 0 HB1 ALA A 30 23.538 26.662 15.738 1.00 0.00 H new ATOM 0 HB2 ALA A 30 23.260 24.944 15.363 1.00 0.00 H new ATOM 0 HB3 ALA A 30 21.894 25.987 15.826 1.00 0.00 H new ATOM 438 N PRO A 31 23.773 27.528 18.624 1.00 0.00 N ATOM 439 CA PRO A 31 23.532 28.721 19.417 1.00 4.00 C ATOM 440 C PRO A 31 22.701 29.711 18.617 1.00 0.00 C ATOM 441 O PRO A 31 22.842 29.808 17.399 1.00 0.00 O ATOM 442 CB PRO A 31 24.894 29.302 19.764 1.00 0.00 C ATOM 443 CG PRO A 31 25.813 28.773 18.657 1.00 0.00 C ATOM 444 CD PRO A 31 25.144 27.492 18.147 1.00 0.00 C ATOM 0 HA PRO A 31 22.977 28.492 20.327 1.00 4.00 H new ATOM 0 HB2 PRO A 31 24.872 30.392 19.778 1.00 0.00 H new ATOM 0 HB3 PRO A 31 25.228 28.977 20.750 1.00 0.00 H new ATOM 0 HG2 PRO A 31 25.923 29.504 17.856 1.00 0.00 H new ATOM 0 HG3 PRO A 31 26.812 28.568 19.041 1.00 0.00 H new ATOM 0 HD2 PRO A 31 25.175 27.444 17.058 1.00 0.00 H new ATOM 0 HD3 PRO A 31 25.662 26.608 18.520 1.00 0.00 H new ATOM 452 N ARG A 32 21.818 30.416 19.325 1.00 0.00 N ATOM 453 CA ARG A 32 20.847 31.330 18.737 1.00 4.00 C ATOM 454 C ARG A 32 21.240 32.794 18.948 1.00 0.00 C ATOM 455 O ARG A 32 22.229 33.098 19.612 1.00 0.00 O ATOM 456 CB ARG A 32 19.430 30.962 19.206 1.00 0.00 C ATOM 457 CG ARG A 32 19.187 31.142 20.708 1.00 0.00 C ATOM 458 CD ARG A 32 17.842 30.516 21.102 1.00 0.00 C ATOM 459 NE ARG A 32 17.890 29.046 21.065 1.00 0.00 N ATOM 460 CZ ARG A 32 18.282 28.236 22.065 1.00 0.00 C ATOM 461 NH1 ARG A 32 18.485 28.699 23.307 1.00 0.00 N ATOM 462 NH2 ARG A 32 18.459 26.933 21.812 1.00 0.00 N ATOM 0 H ARG A 32 21.759 30.364 20.342 1.00 0.00 H new ATOM 0 HA ARG A 32 20.845 31.215 17.653 1.00 4.00 H new ATOM 0 HB2 ARG A 32 18.711 31.572 18.660 1.00 0.00 H new ATOM 0 HB3 ARG A 32 19.233 29.923 18.942 1.00 0.00 H new ATOM 0 HG2 ARG A 32 19.994 30.676 21.274 1.00 0.00 H new ATOM 0 HG3 ARG A 32 19.192 32.202 20.961 1.00 0.00 H new ATOM 0 HD2 ARG A 32 17.568 30.845 22.104 1.00 0.00 H new ATOM 0 HD3 ARG A 32 17.064 30.871 20.426 1.00 0.00 H new ATOM 0 HE ARG A 32 17.598 28.597 20.197 1.00 0.00 H new ATOM 0 HH11 ARG A 32 18.342 29.688 23.512 1.00 0.00 H new ATOM 0 HH12 ARG A 32 18.782 28.062 24.046 1.00 0.00 H new ATOM 0 HH21 ARG A 32 18.297 26.569 20.873 1.00 0.00 H new ATOM 0 HH22 ARG A 32 18.756 26.304 22.558 1.00 0.00 H new ATOM 476 N LYS A 33 20.460 33.697 18.347 1.00 0.00 N ATOM 477 CA LYS A 33 20.697 35.128 18.304 1.00 4.00 C ATOM 478 C LYS A 33 20.051 35.830 19.497 1.00 0.00 C ATOM 479 O LYS A 33 19.211 35.250 20.184 1.00 0.00 O ATOM 480 CB LYS A 33 20.069 35.664 17.008 1.00 0.00 C ATOM 481 CG LYS A 33 20.336 34.816 15.753 1.00 0.00 C ATOM 482 CD LYS A 33 21.834 34.616 15.486 1.00 0.00 C ATOM 483 CE LYS A 33 22.104 33.954 14.126 1.00 0.00 C ATOM 484 NZ LYS A 33 21.428 32.649 13.981 1.00 0.00 N ATOM 0 H LYS A 33 19.607 33.429 17.856 1.00 0.00 H new ATOM 0 HA LYS A 33 21.769 35.320 18.339 1.00 4.00 H new ATOM 0 HB2 LYS A 33 18.991 35.744 17.151 1.00 0.00 H new ATOM 0 HB3 LYS A 33 20.443 36.673 16.832 1.00 0.00 H new ATOM 0 HG2 LYS A 33 19.858 33.843 15.867 1.00 0.00 H new ATOM 0 HG3 LYS A 33 19.877 35.297 14.889 1.00 0.00 H new ATOM 0 HD2 LYS A 33 22.339 35.581 15.524 1.00 0.00 H new ATOM 0 HD3 LYS A 33 22.262 34.001 16.278 1.00 0.00 H new ATOM 0 HE2 LYS A 33 21.772 34.621 13.330 1.00 0.00 H new ATOM 0 HE3 LYS A 33 23.178 33.818 14.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 21.901 32.093 13.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 21.472 32.133 14.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 20.433 32.801 13.717 1.00 0.00 H new ATOM 498 N LYS A 34 20.393 37.111 19.685 1.00 0.00 N ATOM 499 CA LYS A 34 19.828 38.010 20.674 1.00 4.00 C ATOM 500 C LYS A 34 19.078 39.166 20.006 1.00 0.00 C ATOM 501 O LYS A 34 19.101 39.321 18.785 1.00 0.00 O ATOM 502 CB LYS A 34 20.946 38.525 21.576 1.00 0.00 C ATOM 503 CG LYS A 34 22.044 39.307 20.841 1.00 0.00 C ATOM 504 CD LYS A 34 23.045 39.950 21.812 1.00 0.00 C ATOM 505 CE LYS A 34 23.892 38.915 22.566 1.00 0.00 C ATOM 506 NZ LYS A 34 24.769 39.551 23.566 1.00 0.00 N ATOM 0 H LYS A 34 21.110 37.562 19.117 1.00 0.00 H new ATOM 0 HA LYS A 34 19.102 37.467 21.279 1.00 4.00 H new ATOM 0 HB2 LYS A 34 20.511 39.166 22.343 1.00 0.00 H new ATOM 0 HB3 LYS A 34 21.401 37.678 22.089 1.00 0.00 H new ATOM 0 HG2 LYS A 34 22.575 38.637 20.165 1.00 0.00 H new ATOM 0 HG3 LYS A 34 21.587 40.082 20.227 1.00 0.00 H new ATOM 0 HD2 LYS A 34 23.704 40.618 21.257 1.00 0.00 H new ATOM 0 HD3 LYS A 34 22.503 40.563 22.532 1.00 0.00 H new ATOM 0 HE2 LYS A 34 23.236 38.199 23.061 1.00 0.00 H new ATOM 0 HE3 LYS A 34 24.498 38.354 21.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 25.325 38.821 24.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 25.412 40.216 23.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 24.189 40.066 24.259 1.00 0.00 H new ATOM 520 N GLY A 35 18.402 39.970 20.831 1.00 0.00 N ATOM 521 CA GLY A 35 17.540 41.059 20.389 1.00 4.00 C ATOM 522 C GLY A 35 16.338 40.521 19.604 1.00 0.00 C ATOM 523 O GLY A 35 15.764 39.498 19.973 1.00 0.00 O ATOM 0 H GLY A 35 18.443 39.876 21.846 1.00 0.00 H new ATOM 0 HA2 GLY A 35 17.191 41.626 21.252 1.00 4.00 H new ATOM 0 HA3 GLY A 35 18.109 41.748 19.764 1.00 4.00 H new ATOM 527 N CYS A 36 15.993 41.202 18.504 1.00 0.00 N ATOM 528 CA CYS A 36 14.956 40.843 17.546 1.00 4.00 C ATOM 529 C CYS A 36 15.538 40.050 16.370 1.00 0.00 C ATOM 530 O CYS A 36 16.740 40.099 16.123 1.00 0.00 O ATOM 531 CB CYS A 36 14.270 42.137 17.093 1.00 0.00 C ATOM 532 SG CYS A 36 12.825 41.983 16.036 1.00 0.00 S ATOM 0 H CYS A 36 16.463 42.071 18.249 1.00 0.00 H new ATOM 0 HA CYS A 36 14.219 40.187 18.009 1.00 4.00 H new ATOM 0 HB2 CYS A 36 13.977 42.692 17.984 1.00 0.00 H new ATOM 0 HB3 CYS A 36 15.008 42.743 16.568 1.00 0.00 H new ATOM 0 HG CYS A 36 12.097 43.055 16.138 1.00 0.00 H new ATOM 537 N TRP A 37 14.688 39.262 15.694 1.00 0.00 N ATOM 538 CA TRP A 37 15.007 38.492 14.493 1.00 4.00 C ATOM 539 C TRP A 37 14.469 39.231 13.265 1.00 0.00 C ATOM 540 O TRP A 37 15.126 39.230 12.226 1.00 0.00 O ATOM 541 CB TRP A 37 14.420 37.063 14.545 1.00 0.00 C ATOM 542 CG TRP A 37 15.145 35.975 15.300 1.00 0.00 C ATOM 543 CD1 TRP A 37 16.486 35.878 15.484 1.00 0.00 C ATOM 544 CD2 TRP A 37 14.577 34.795 15.970 1.00 0.00 C ATOM 545 NE1 TRP A 37 16.786 34.734 16.191 1.00 0.00 N ATOM 546 CE2 TRP A 37 15.648 34.042 16.538 1.00 0.00 C ATOM 547 CE3 TRP A 37 13.269 34.297 16.192 1.00 0.00 C ATOM 548 CZ2 TRP A 37 15.445 32.866 17.274 1.00 0.00 C ATOM 549 CZ3 TRP A 37 13.052 33.134 16.966 1.00 0.00 C ATOM 550 CH2 TRP A 37 14.139 32.399 17.464 1.00 0.00 C ATOM 0 H TRP A 37 13.718 39.142 15.987 1.00 0.00 H new ATOM 0 HA TRP A 37 16.091 38.395 14.432 1.00 4.00 H new ATOM 0 HB2 TRP A 37 13.419 37.139 14.969 1.00 0.00 H new ATOM 0 HB3 TRP A 37 14.305 36.722 13.516 1.00 0.00 H new ATOM 0 HD1 TRP A 37 17.212 36.593 15.128 1.00 0.00 H new ATOM 0 HE1 TRP A 37 17.733 34.437 16.428 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.424 34.815 15.763 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 16.285 32.328 17.689 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.044 32.809 17.175 1.00 0.00 H new ATOM 0 HH2 TRP A 37 13.968 31.473 17.994 1.00 0.00 H new ATOM 561 N LYS A 38 13.283 39.851 13.375 1.00 0.00 N ATOM 562 CA LYS A 38 12.667 40.616 12.301 1.00 4.00 C ATOM 563 C LYS A 38 13.586 41.733 11.825 1.00 0.00 C ATOM 564 O LYS A 38 14.147 41.671 10.732 1.00 0.00 O ATOM 565 CB LYS A 38 11.358 41.252 12.785 1.00 0.00 C ATOM 566 CG LYS A 38 10.167 40.310 12.822 1.00 0.00 C ATOM 567 CD LYS A 38 9.014 41.099 13.452 1.00 0.00 C ATOM 568 CE LYS A 38 7.691 40.335 13.446 1.00 0.00 C ATOM 569 NZ LYS A 38 6.671 41.101 14.175 1.00 0.00 N ATOM 0 H LYS A 38 12.725 39.829 14.228 1.00 0.00 H new ATOM 0 HA LYS A 38 12.475 39.926 11.480 1.00 4.00 H new ATOM 0 HB2 LYS A 38 11.515 41.656 13.785 1.00 0.00 H new ATOM 0 HB3 LYS A 38 11.118 42.094 12.135 1.00 0.00 H new ATOM 0 HG2 LYS A 38 9.906 39.974 11.819 1.00 0.00 H new ATOM 0 HG3 LYS A 38 10.394 39.419 13.407 1.00 0.00 H new ATOM 0 HD2 LYS A 38 9.275 41.354 14.479 1.00 0.00 H new ATOM 0 HD3 LYS A 38 8.887 42.038 12.913 1.00 0.00 H new ATOM 0 HE2 LYS A 38 7.365 40.162 12.420 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.823 39.357 13.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.725 40.774 13.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.797 40.961 15.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 6.769 42.112 13.950 1.00 0.00 H new ATOM 583 N CYS A 39 13.683 42.774 12.653 1.00 0.00 N ATOM 584 CA CYS A 39 14.401 43.985 12.360 1.00 4.00 C ATOM 585 C CYS A 39 15.839 43.883 12.861 1.00 0.00 C ATOM 586 O CYS A 39 16.740 44.370 12.179 1.00 0.00 O ATOM 587 CB CYS A 39 13.610 45.161 12.924 1.00 0.00 C ATOM 588 SG CYS A 39 13.648 45.438 14.702 1.00 0.00 S ATOM 0 H CYS A 39 13.244 42.784 13.574 1.00 0.00 H new ATOM 0 HA CYS A 39 14.491 44.149 11.286 1.00 4.00 H new ATOM 0 HB2 CYS A 39 13.970 46.068 12.438 1.00 0.00 H new ATOM 0 HB3 CYS A 39 12.568 45.033 12.629 1.00 0.00 H new ATOM 0 HG CYS A 39 13.379 44.326 15.320 1.00 0.00 H new ATOM 593 N GLY A 40 16.065 43.233 14.016 1.00 0.00 N ATOM 594 CA GLY A 40 17.411 42.979 14.513 1.00 4.00 C ATOM 595 C GLY A 40 17.773 43.813 15.735 1.00 0.00 C ATOM 596 O GLY A 40 18.892 43.694 16.231 1.00 0.00 O ATOM 0 H GLY A 40 15.323 42.876 14.619 1.00 0.00 H new ATOM 0 HA2 GLY A 40 17.504 41.922 14.763 1.00 4.00 H new ATOM 0 HA3 GLY A 40 18.128 43.183 13.718 1.00 4.00 H new ATOM 600 N LYS A 41 16.863 44.661 16.228 1.00 0.00 N ATOM 601 CA LYS A 41 17.108 45.572 17.296 1.00 4.00 C ATOM 602 C LYS A 41 16.906 44.866 18.635 1.00 0.00 C ATOM 603 O LYS A 41 16.103 43.946 18.746 1.00 0.00 O ATOM 604 CB LYS A 41 16.077 46.679 17.115 1.00 0.00 C ATOM 605 CG LYS A 41 16.751 48.023 16.977 1.00 0.00 C ATOM 606 CD LYS A 41 15.737 49.160 16.788 1.00 0.00 C ATOM 607 CE LYS A 41 15.534 49.548 15.314 1.00 0.00 C ATOM 608 NZ LYS A 41 15.016 48.435 14.500 1.00 0.00 N ATOM 0 H LYS A 41 15.911 44.715 15.866 1.00 0.00 H new ATOM 0 HA LYS A 41 18.126 45.961 17.287 1.00 4.00 H new ATOM 0 HB2 LYS A 41 15.473 46.478 16.231 1.00 0.00 H new ATOM 0 HB3 LYS A 41 15.399 46.693 17.968 1.00 0.00 H new ATOM 0 HG2 LYS A 41 17.354 48.219 17.864 1.00 0.00 H new ATOM 0 HG3 LYS A 41 17.433 48.001 16.127 1.00 0.00 H new ATOM 0 HD2 LYS A 41 14.780 48.859 17.214 1.00 0.00 H new ATOM 0 HD3 LYS A 41 16.073 50.035 17.345 1.00 0.00 H new ATOM 0 HE2 LYS A 41 14.842 50.388 15.256 1.00 0.00 H new ATOM 0 HE3 LYS A 41 16.483 49.887 14.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 14.466 48.814 13.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 15.811 47.872 14.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 14.404 47.832 15.086 1.00 0.00 H new ATOM 622 N GLU A 42 17.612 45.338 19.657 1.00 0.00 N ATOM 623 CA GLU A 42 17.590 44.797 21.003 1.00 4.00 C ATOM 624 C GLU A 42 16.589 45.567 21.862 1.00 0.00 C ATOM 625 O GLU A 42 15.939 46.500 21.390 1.00 0.00 O ATOM 626 CB GLU A 42 19.010 44.721 21.598 1.00 0.00 C ATOM 627 CG GLU A 42 20.142 45.228 20.694 1.00 0.00 C ATOM 628 CD GLU A 42 20.147 46.750 20.562 1.00 0.00 C ATOM 629 OE1 GLU A 42 20.608 47.401 21.525 1.00 0.00 O ATOM 630 OE2 GLU A 42 19.680 47.234 19.508 1.00 0.00 O ATOM 0 H GLU A 42 18.237 46.138 19.562 1.00 0.00 H new ATOM 0 HA GLU A 42 17.240 43.765 20.977 1.00 4.00 H new ATOM 0 HB2 GLU A 42 19.026 45.295 22.525 1.00 0.00 H new ATOM 0 HB3 GLU A 42 19.218 43.684 21.861 1.00 0.00 H new ATOM 0 HG2 GLU A 42 21.100 44.898 21.097 1.00 0.00 H new ATOM 0 HG3 GLU A 42 20.041 44.781 19.705 1.00 0.00 H new ATOM 637 N GLY A 43 16.415 45.125 23.112 1.00 0.00 N ATOM 638 CA GLY A 43 15.423 45.663 24.028 1.00 4.00 C ATOM 639 C GLY A 43 14.132 44.857 23.908 1.00 0.00 C ATOM 640 O GLY A 43 13.510 44.533 24.919 1.00 0.00 O ATOM 0 H GLY A 43 16.972 44.371 23.515 1.00 0.00 H new ATOM 0 HA2 GLY A 43 15.797 45.622 25.051 1.00 4.00 H new ATOM 0 HA3 GLY A 43 15.232 46.712 23.800 1.00 4.00 H new ATOM 644 N HIS A 44 13.741 44.531 22.668 1.00 0.00 N ATOM 645 CA HIS A 44 12.576 43.719 22.353 1.00 4.00 C ATOM 646 C HIS A 44 12.985 42.415 21.654 1.00 0.00 C ATOM 647 O HIS A 44 14.142 41.997 21.702 1.00 0.00 O ATOM 648 CB HIS A 44 11.583 44.559 21.536 1.00 0.00 C ATOM 649 CG HIS A 44 12.042 44.890 20.138 1.00 0.00 C ATOM 650 ND1 HIS A 44 12.744 46.018 19.766 1.00 0.00 N ATOM 651 CD2 HIS A 44 11.883 44.210 18.967 1.00 0.00 C ATOM 652 CE1 HIS A 44 12.894 45.945 18.427 1.00 0.00 C ATOM 653 NE2 HIS A 44 12.369 44.853 17.848 1.00 0.00 N ATOM 0 H HIS A 44 14.247 44.838 21.838 1.00 0.00 H new ATOM 0 HA HIS A 44 12.074 43.414 23.272 1.00 4.00 H new ATOM 0 HB2 HIS A 44 10.636 44.022 21.476 1.00 0.00 H new ATOM 0 HB3 HIS A 44 11.388 45.489 22.070 1.00 0.00 H new ATOM 0 HD1 HIS A 44 13.082 46.759 20.380 1.00 0.00 H new ATOM 0 HD2 HIS A 44 11.411 43.240 18.919 1.00 0.00 H new ATOM 0 HE1 HIS A 44 13.401 46.712 17.860 1.00 0.00 H new ATOM 661 N GLN A 45 12.002 41.779 21.011 1.00 0.00 N ATOM 662 CA GLN A 45 12.050 40.488 20.351 1.00 4.00 C ATOM 663 C GLN A 45 10.962 40.499 19.266 1.00 0.00 C ATOM 664 O GLN A 45 10.040 41.292 19.387 1.00 0.00 O ATOM 665 CB GLN A 45 11.765 39.437 21.429 1.00 0.00 C ATOM 666 CG GLN A 45 11.938 38.028 20.886 1.00 0.00 C ATOM 667 CD GLN A 45 11.855 36.991 21.996 1.00 0.00 C ATOM 668 OE1 GLN A 45 10.777 36.706 22.510 1.00 0.00 O ATOM 669 NE2 GLN A 45 12.999 36.414 22.356 1.00 0.00 N ATOM 0 H GLN A 45 11.075 42.198 20.937 1.00 0.00 H new ATOM 0 HA GLN A 45 13.010 40.269 19.883 1.00 4.00 H new ATOM 0 HB2 GLN A 45 12.437 39.588 22.274 1.00 0.00 H new ATOM 0 HB3 GLN A 45 10.749 39.563 21.803 1.00 0.00 H new ATOM 0 HG2 GLN A 45 11.169 37.827 20.140 1.00 0.00 H new ATOM 0 HG3 GLN A 45 12.901 37.947 20.381 1.00 0.00 H new ATOM 0 HE21 GLN A 45 13.871 36.683 21.901 1.00 0.00 H new ATOM 0 HE22 GLN A 45 13.004 35.703 23.087 1.00 0.00 H new ATOM 678 N MET A 46 11.030 39.650 18.229 1.00 0.00 N ATOM 679 CA MET A 46 10.102 39.646 17.085 1.00 4.00 C ATOM 680 C MET A 46 8.611 39.695 17.449 1.00 0.00 C ATOM 681 O MET A 46 7.791 40.120 16.638 1.00 0.00 O ATOM 682 CB MET A 46 10.387 38.458 16.149 1.00 0.00 C ATOM 683 CG MET A 46 10.212 37.066 16.773 1.00 0.00 C ATOM 684 SD MET A 46 8.526 36.395 16.765 1.00 0.00 S ATOM 685 CE MET A 46 8.874 34.632 17.019 1.00 0.00 C ATOM 0 H MET A 46 11.749 38.929 18.160 1.00 0.00 H new ATOM 0 HA MET A 46 10.300 40.585 16.569 1.00 4.00 H new ATOM 0 HB2 MET A 46 9.729 38.534 15.284 1.00 0.00 H new ATOM 0 HB3 MET A 46 11.409 38.546 15.781 1.00 0.00 H new ATOM 0 HG2 MET A 46 10.862 36.369 16.244 1.00 0.00 H new ATOM 0 HG3 MET A 46 10.561 37.106 17.805 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.937 34.075 17.039 1.00 0.00 H new ATOM 0 HE2 MET A 46 9.498 34.263 16.205 1.00 0.00 H new ATOM 0 HE3 MET A 46 9.396 34.497 17.966 1.00 0.00 H new ATOM 695 N LYS A 47 8.261 39.244 18.654 1.00 0.00 N ATOM 696 CA LYS A 47 6.894 39.158 19.149 1.00 4.00 C ATOM 697 C LYS A 47 6.509 40.533 19.702 1.00 0.00 C ATOM 698 O LYS A 47 5.426 41.045 19.427 1.00 0.00 O ATOM 699 CB LYS A 47 6.732 38.041 20.192 1.00 0.00 C ATOM 700 CG LYS A 47 8.000 37.242 20.559 1.00 0.00 C ATOM 701 CD LYS A 47 7.734 35.810 21.050 1.00 0.00 C ATOM 702 CE LYS A 47 7.247 35.744 22.498 1.00 0.00 C ATOM 703 NZ LYS A 47 7.046 34.344 22.917 1.00 0.00 N ATOM 0 H LYS A 47 8.949 38.918 19.333 1.00 0.00 H new ATOM 0 HA LYS A 47 6.219 38.891 18.336 1.00 4.00 H new ATOM 0 HB2 LYS A 47 6.334 38.484 21.105 1.00 0.00 H new ATOM 0 HB3 LYS A 47 5.983 37.339 19.825 1.00 0.00 H new ATOM 0 HG2 LYS A 47 8.651 37.198 19.686 1.00 0.00 H new ATOM 0 HG3 LYS A 47 8.543 37.783 21.334 1.00 0.00 H new ATOM 0 HD2 LYS A 47 6.990 35.344 20.403 1.00 0.00 H new ATOM 0 HD3 LYS A 47 8.649 35.226 20.956 1.00 0.00 H new ATOM 0 HE2 LYS A 47 7.973 36.224 23.154 1.00 0.00 H new ATOM 0 HE3 LYS A 47 6.313 36.297 22.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 6.715 34.321 23.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 6.336 33.896 22.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 7.945 33.826 22.841 1.00 0.00 H new ATOM 717 N ASP A 48 7.437 41.122 20.459 1.00 0.00 N ATOM 718 CA ASP A 48 7.354 42.455 21.047 1.00 4.00 C ATOM 719 C ASP A 48 7.614 43.580 20.035 1.00 0.00 C ATOM 720 O ASP A 48 7.237 44.724 20.285 1.00 0.00 O ATOM 721 CB ASP A 48 8.397 42.528 22.165 1.00 0.00 C ATOM 722 CG ASP A 48 7.985 41.711 23.382 1.00 0.00 C ATOM 723 OD1 ASP A 48 8.339 40.510 23.404 1.00 0.00 O ATOM 724 OD2 ASP A 48 7.325 42.297 24.266 1.00 0.00 O ATOM 0 H ASP A 48 8.313 40.654 20.689 1.00 0.00 H new ATOM 0 HA ASP A 48 6.340 42.604 21.418 1.00 4.00 H new ATOM 0 HB2 ASP A 48 9.355 42.165 21.792 1.00 0.00 H new ATOM 0 HB3 ASP A 48 8.542 43.568 22.458 1.00 0.00 H new ATOM 729 N CYS A 49 8.285 43.269 18.919 1.00 0.00 N ATOM 730 CA CYS A 49 8.722 44.211 17.902 1.00 4.00 C ATOM 731 C CYS A 49 7.559 45.049 17.389 1.00 0.00 C ATOM 732 O CYS A 49 6.485 44.529 17.097 1.00 0.00 O ATOM 733 CB CYS A 49 9.398 43.448 16.764 1.00 0.00 C ATOM 734 SG CYS A 49 10.044 44.390 15.356 1.00 0.00 S ATOM 0 H CYS A 49 8.546 42.308 18.698 1.00 0.00 H new ATOM 0 HA CYS A 49 9.441 44.901 18.344 1.00 4.00 H new ATOM 0 HB2 CYS A 49 10.225 42.880 17.191 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.680 42.724 16.378 1.00 0.00 H new ATOM 0 HG CYS A 49 11.258 44.776 15.613 1.00 0.00 H new