USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=15 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 45 GLN : amide:sc= 0.88 K(o=1.9,f=-3.4) USER MOD Set 1.2: A 47 LYS NZ :NH3+ -139:sc= 1.03 (180deg=-0.00264) USER MOD Set 2.1: A 36 CYS SG : rot 170:sc= 0.236 USER MOD Set 2.2: A 38 LYS NZ :NH3+ -148:sc= 0.712 (180deg=0) USER MOD Set 2.3: A 39 CYS SG : rot -50:sc= -0.528 USER MOD Set 2.4: A 44 HIS : no HE2:sc= -4.16 K(o=-2.8,f=-3.5) USER MOD Set 2.5: A 49 CYS SG : rot 97:sc= 0.956 USER MOD Set 3.1: A 15 CYS SG : rot 7:sc= -1.48 USER MOD Set 3.2: A 18 CYS SG : rot -59:sc= 0.691 USER MOD Set 3.3: A 23 HIS : no HE2:sc= -3.64! X(o=-4.3!,f=-3.9) USER MOD Set 3.4: A 28 CYS SG : rot 111:sc= 0.09 USER MOD Set 4.1: A 17 ASN : amide:sc= 0.376 K(o=1.1,f=-2.8) USER MOD Set 4.2: A 33 LYS NZ :NH3+ -168:sc= 0.682 (180deg=0.74) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -167:sc=-0.00446 (180deg=-0.134) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0346 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 34 LYS NZ :NH3+ -175:sc= 0.64 (180deg=0.522) USER MOD Single : A 41 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.061) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 172 N VAL A 13 7.283 22.109 13.098 1.00 0.00 N ATOM 173 CA VAL A 13 8.266 23.182 13.136 1.00 4.00 C ATOM 174 C VAL A 13 9.259 23.027 11.990 1.00 0.00 C ATOM 175 O VAL A 13 9.182 22.094 11.196 1.00 0.00 O ATOM 176 CB VAL A 13 8.986 23.201 14.504 1.00 0.00 C ATOM 177 CG1 VAL A 13 10.022 22.095 14.709 1.00 0.00 C ATOM 178 CG2 VAL A 13 9.706 24.511 14.833 1.00 0.00 C ATOM 0 HA VAL A 13 7.755 24.137 13.012 1.00 4.00 H new ATOM 0 HB VAL A 13 8.137 23.051 15.171 1.00 0.00 H new ATOM 0 HG11 VAL A 13 10.470 22.195 15.698 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.537 21.122 14.627 1.00 0.00 H new ATOM 0 HG13 VAL A 13 10.798 22.178 13.949 1.00 0.00 H new ATOM 0 HG21 VAL A 13 10.181 24.430 15.811 1.00 0.00 H new ATOM 0 HG22 VAL A 13 10.465 24.709 14.076 1.00 0.00 H new ATOM 0 HG23 VAL A 13 8.985 25.329 14.847 1.00 0.00 H new ATOM 188 N LYS A 14 10.182 23.985 11.949 1.00 0.00 N ATOM 189 CA LYS A 14 11.338 24.081 11.076 1.00 4.00 C ATOM 190 C LYS A 14 12.265 25.113 11.719 1.00 0.00 C ATOM 191 O LYS A 14 12.434 26.216 11.207 1.00 0.00 O ATOM 192 CB LYS A 14 10.933 24.345 9.624 1.00 0.00 C ATOM 193 CG LYS A 14 10.325 25.729 9.457 1.00 0.00 C ATOM 194 CD LYS A 14 9.200 25.689 8.412 1.00 0.00 C ATOM 195 CE LYS A 14 8.502 27.042 8.235 1.00 0.00 C ATOM 196 NZ LYS A 14 7.409 26.953 7.248 1.00 0.00 N ATOM 0 H LYS A 14 10.131 24.782 12.584 1.00 0.00 H new ATOM 0 HA LYS A 14 11.884 23.142 10.988 1.00 4.00 H new ATOM 0 HB2 LYS A 14 11.806 24.250 8.979 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.215 23.590 9.302 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.933 26.080 10.412 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.094 26.438 9.148 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.612 25.370 7.454 1.00 0.00 H new ATOM 0 HD3 LYS A 14 8.463 24.942 8.707 1.00 0.00 H new ATOM 0 HE2 LYS A 14 8.104 27.377 9.193 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.227 27.789 7.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.954 27.883 7.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.795 26.656 6.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.706 26.257 7.570 1.00 0.00 H new ATOM 210 N CYS A 15 12.806 24.715 12.880 1.00 0.00 N ATOM 211 CA CYS A 15 13.645 25.442 13.834 1.00 4.00 C ATOM 212 C CYS A 15 13.949 26.874 13.404 1.00 0.00 C ATOM 213 O CYS A 15 14.679 27.076 12.440 1.00 0.00 O ATOM 214 CB CYS A 15 14.955 24.681 14.061 1.00 0.00 C ATOM 215 SG CYS A 15 16.210 25.588 14.974 1.00 0.00 S ATOM 0 H CYS A 15 12.644 23.763 13.207 1.00 0.00 H new ATOM 0 HA CYS A 15 13.077 25.507 14.762 1.00 4.00 H new ATOM 0 HB2 CYS A 15 14.734 23.758 14.596 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.366 24.397 13.092 1.00 0.00 H new ATOM 0 HG CYS A 15 15.707 26.705 15.410 1.00 0.00 H new ATOM 220 N PHE A 16 13.415 27.876 14.109 1.00 0.00 N ATOM 221 CA PHE A 16 13.558 29.273 13.717 1.00 4.00 C ATOM 222 C PHE A 16 14.909 29.816 14.210 1.00 0.00 C ATOM 223 O PHE A 16 14.978 30.805 14.937 1.00 0.00 O ATOM 224 CB PHE A 16 12.328 30.059 14.194 1.00 0.00 C ATOM 225 CG PHE A 16 11.055 29.725 13.419 1.00 0.00 C ATOM 226 CD1 PHE A 16 10.472 28.444 13.513 1.00 0.00 C ATOM 227 CD2 PHE A 16 10.452 30.694 12.591 1.00 0.00 C ATOM 228 CE1 PHE A 16 9.366 28.107 12.712 1.00 0.00 C ATOM 229 CE2 PHE A 16 9.315 30.372 11.828 1.00 0.00 C ATOM 230 CZ PHE A 16 8.786 29.071 11.871 1.00 0.00 C ATOM 0 H PHE A 16 12.875 27.738 14.963 1.00 0.00 H new ATOM 0 HA PHE A 16 13.582 29.385 12.633 1.00 4.00 H new ATOM 0 HB2 PHE A 16 12.164 29.855 15.252 1.00 0.00 H new ATOM 0 HB3 PHE A 16 12.530 31.126 14.103 1.00 0.00 H new ATOM 0 HD1 PHE A 16 10.877 27.719 14.203 1.00 0.00 H new ATOM 0 HD2 PHE A 16 10.866 31.690 12.542 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.962 27.106 12.744 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.849 31.125 11.209 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.935 28.813 11.258 1.00 0.00 H new ATOM 240 N ASN A 17 15.984 29.139 13.782 1.00 0.00 N ATOM 241 CA ASN A 17 17.378 29.415 14.066 1.00 4.00 C ATOM 242 C ASN A 17 18.231 28.819 12.943 1.00 0.00 C ATOM 243 O ASN A 17 18.882 29.559 12.206 1.00 0.00 O ATOM 244 CB ASN A 17 17.735 28.797 15.420 1.00 0.00 C ATOM 245 CG ASN A 17 19.111 29.207 15.936 1.00 0.00 C ATOM 246 OD1 ASN A 17 19.830 29.977 15.302 1.00 0.00 O ATOM 247 ND2 ASN A 17 19.491 28.638 17.080 1.00 0.00 N ATOM 0 H ASN A 17 15.880 28.321 13.181 1.00 0.00 H new ATOM 0 HA ASN A 17 17.565 30.488 14.115 1.00 4.00 H new ATOM 0 HB2 ASN A 17 16.981 29.086 16.152 1.00 0.00 H new ATOM 0 HB3 ASN A 17 17.697 27.711 15.335 1.00 0.00 H new ATOM 0 HD21 ASN A 17 20.414 28.835 17.466 1.00 0.00 H new ATOM 0 HD22 ASN A 17 18.858 28.005 17.570 1.00 0.00 H new ATOM 254 N CYS A 18 18.205 27.482 12.827 1.00 0.00 N ATOM 255 CA CYS A 18 18.907 26.690 11.829 1.00 4.00 C ATOM 256 C CYS A 18 17.961 26.214 10.715 1.00 0.00 C ATOM 257 O CYS A 18 18.379 26.166 9.559 1.00 0.00 O ATOM 258 CB CYS A 18 19.666 25.533 12.491 1.00 0.00 C ATOM 259 SG CYS A 18 18.794 23.956 12.735 1.00 0.00 S ATOM 0 H CYS A 18 17.662 26.902 13.466 1.00 0.00 H new ATOM 0 HA CYS A 18 19.648 27.328 11.347 1.00 4.00 H new ATOM 0 HB2 CYS A 18 20.554 25.332 11.892 1.00 0.00 H new ATOM 0 HB3 CYS A 18 20.010 25.877 13.466 1.00 0.00 H new ATOM 0 HG CYS A 18 17.746 24.150 13.479 1.00 0.00 H new ATOM 264 N GLY A 19 16.703 25.867 11.051 1.00 0.00 N ATOM 265 CA GLY A 19 15.679 25.509 10.054 1.00 4.00 C ATOM 266 C GLY A 19 15.181 24.060 10.069 1.00 0.00 C ATOM 267 O GLY A 19 14.225 23.751 9.360 1.00 0.00 O ATOM 0 H GLY A 19 16.371 25.828 12.015 1.00 0.00 H new ATOM 0 HA2 GLY A 19 14.821 26.165 10.197 1.00 4.00 H new ATOM 0 HA3 GLY A 19 16.080 25.721 9.063 1.00 4.00 H new ATOM 271 N LYS A 20 15.798 23.158 10.839 1.00 0.00 N ATOM 272 CA LYS A 20 15.439 21.740 10.861 1.00 4.00 C ATOM 273 C LYS A 20 14.015 21.506 11.370 1.00 0.00 C ATOM 274 O LYS A 20 13.602 22.020 12.406 1.00 0.00 O ATOM 275 CB LYS A 20 16.431 20.976 11.723 1.00 0.00 C ATOM 276 CG LYS A 20 17.736 20.714 10.971 1.00 0.00 C ATOM 277 CD LYS A 20 18.863 20.017 11.740 1.00 0.00 C ATOM 278 CE LYS A 20 19.982 19.536 10.804 1.00 0.00 C ATOM 279 NZ LYS A 20 19.576 18.408 9.941 1.00 0.00 N ATOM 0 H LYS A 20 16.565 23.395 11.468 1.00 0.00 H new ATOM 0 HA LYS A 20 15.477 21.376 9.834 1.00 4.00 H new ATOM 0 HB2 LYS A 20 16.639 21.543 12.630 1.00 0.00 H new ATOM 0 HB3 LYS A 20 15.991 20.028 12.033 1.00 0.00 H new ATOM 0 HG2 LYS A 20 17.504 20.111 10.093 1.00 0.00 H new ATOM 0 HG3 LYS A 20 18.115 21.670 10.610 1.00 0.00 H new ATOM 0 HD2 LYS A 20 19.277 20.703 12.478 1.00 0.00 H new ATOM 0 HD3 LYS A 20 18.457 19.167 12.288 1.00 0.00 H new ATOM 0 HE2 LYS A 20 20.304 20.367 10.177 1.00 0.00 H new ATOM 0 HE3 LYS A 20 20.843 19.236 11.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 20.419 17.988 9.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 19.092 17.689 10.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 18.931 18.752 9.201 1.00 0.00 H new ATOM 293 N GLU A 21 13.314 20.660 10.618 1.00 0.00 N ATOM 294 CA GLU A 21 11.906 20.283 10.711 1.00 4.00 C ATOM 295 C GLU A 21 11.478 19.405 11.883 1.00 0.00 C ATOM 296 O GLU A 21 10.289 19.135 12.051 1.00 0.00 O ATOM 297 CB GLU A 21 11.547 19.604 9.396 1.00 0.00 C ATOM 298 CG GLU A 21 11.455 20.677 8.311 1.00 0.00 C ATOM 299 CD GLU A 21 11.068 20.068 6.971 1.00 0.00 C ATOM 300 OE1 GLU A 21 11.998 19.631 6.261 1.00 0.00 O ATOM 301 OE2 GLU A 21 9.851 20.037 6.687 1.00 0.00 O ATOM 0 H GLU A 21 13.767 20.170 9.847 1.00 0.00 H new ATOM 0 HA GLU A 21 11.363 21.208 10.904 1.00 4.00 H new ATOM 0 HB2 GLU A 21 12.301 18.862 9.133 1.00 0.00 H new ATOM 0 HB3 GLU A 21 10.598 19.075 9.488 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.719 21.428 8.599 1.00 0.00 H new ATOM 0 HG3 GLU A 21 12.413 21.189 8.219 1.00 0.00 H new ATOM 308 N GLY A 22 12.440 18.960 12.679 1.00 0.00 N ATOM 309 CA GLY A 22 12.226 18.024 13.776 1.00 4.00 C ATOM 310 C GLY A 22 12.677 18.555 15.131 1.00 0.00 C ATOM 311 O GLY A 22 12.883 17.759 16.045 1.00 0.00 O ATOM 0 H GLY A 22 13.414 19.246 12.578 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.166 17.775 13.828 1.00 4.00 H new ATOM 0 HA3 GLY A 22 12.761 17.099 13.562 1.00 4.00 H new ATOM 315 N HIS A 23 12.820 19.877 15.287 1.00 0.00 N ATOM 316 CA HIS A 23 13.135 20.477 16.569 1.00 4.00 C ATOM 317 C HIS A 23 12.918 21.982 16.489 1.00 0.00 C ATOM 318 O HIS A 23 12.903 22.553 15.402 1.00 0.00 O ATOM 319 CB HIS A 23 14.549 20.151 17.075 1.00 0.00 C ATOM 320 CG HIS A 23 15.650 20.810 16.291 1.00 0.00 C ATOM 321 ND1 HIS A 23 16.394 20.159 15.340 1.00 0.00 N ATOM 322 CD2 HIS A 23 16.163 22.083 16.313 1.00 0.00 C ATOM 323 CE1 HIS A 23 17.230 21.075 14.825 1.00 0.00 C ATOM 324 NE2 HIS A 23 17.127 22.318 15.333 1.00 0.00 N ATOM 0 H HIS A 23 12.719 20.549 14.526 1.00 0.00 H new ATOM 0 HA HIS A 23 12.458 20.039 17.303 1.00 4.00 H new ATOM 0 HB2 HIS A 23 14.629 20.455 18.119 1.00 0.00 H new ATOM 0 HB3 HIS A 23 14.693 19.071 17.046 1.00 0.00 H new ATOM 0 HD1 HIS A 23 16.326 19.176 15.077 1.00 0.00 H new ATOM 0 HD2 HIS A 23 15.849 22.833 17.024 1.00 0.00 H new ATOM 0 HE1 HIS A 23 17.942 20.830 14.051 1.00 0.00 H new ATOM 332 N THR A 24 12.731 22.605 17.647 1.00 0.00 N ATOM 333 CA THR A 24 12.433 24.013 17.808 1.00 4.00 C ATOM 334 C THR A 24 13.719 24.752 18.175 1.00 0.00 C ATOM 335 O THR A 24 14.670 24.147 18.666 1.00 0.00 O ATOM 336 CB THR A 24 11.400 24.123 18.940 1.00 4.00 C ATOM 337 OG1 THR A 24 11.854 23.394 20.064 1.00 0.00 O ATOM 338 CG2 THR A 24 10.020 23.598 18.521 1.00 0.00 C ATOM 0 H THR A 24 12.787 22.113 18.539 1.00 0.00 H new ATOM 0 HA THR A 24 12.037 24.454 16.893 1.00 4.00 H new ATOM 0 HB THR A 24 11.293 25.180 19.185 1.00 4.00 H new ATOM 0 HG1 THR A 24 11.197 23.465 20.787 1.00 0.00 H new ATOM 0 HG21 THR A 24 9.325 23.697 19.355 1.00 0.00 H new ATOM 0 HG22 THR A 24 9.653 24.175 17.672 1.00 0.00 H new ATOM 0 HG23 THR A 24 10.100 22.548 18.238 1.00 0.00 H new ATOM 346 N ALA A 25 13.742 26.068 17.950 1.00 0.00 N ATOM 347 CA ALA A 25 14.923 26.887 18.190 1.00 4.00 C ATOM 348 C ALA A 25 15.435 26.776 19.631 1.00 0.00 C ATOM 349 O ALA A 25 16.642 26.875 19.841 1.00 0.00 O ATOM 350 CB ALA A 25 14.659 28.324 17.743 1.00 0.00 C ATOM 0 H ALA A 25 12.941 26.591 17.597 1.00 0.00 H new ATOM 0 HA ALA A 25 15.741 26.501 17.582 1.00 4.00 H new ATOM 0 HB1 ALA A 25 15.546 28.931 17.925 1.00 0.00 H new ATOM 0 HB2 ALA A 25 14.423 28.337 16.679 1.00 0.00 H new ATOM 0 HB3 ALA A 25 13.819 28.731 18.305 1.00 0.00 H new ATOM 356 N ARG A 26 14.553 26.529 20.614 1.00 0.00 N ATOM 357 CA ARG A 26 14.967 26.289 21.991 1.00 4.00 C ATOM 358 C ARG A 26 15.844 25.039 22.115 1.00 0.00 C ATOM 359 O ARG A 26 16.791 25.021 22.899 1.00 0.00 O ATOM 360 CB ARG A 26 13.754 26.110 22.915 1.00 0.00 C ATOM 361 CG ARG A 26 13.045 27.431 23.203 1.00 0.00 C ATOM 362 CD ARG A 26 12.009 27.264 24.326 1.00 0.00 C ATOM 363 NE ARG A 26 11.427 28.552 24.735 1.00 0.00 N ATOM 364 CZ ARG A 26 11.992 29.442 25.569 1.00 0.00 C ATOM 365 NH1 ARG A 26 13.161 29.187 26.172 1.00 0.00 N ATOM 366 NH2 ARG A 26 11.385 30.616 25.783 1.00 0.00 N ATOM 0 H ARG A 26 13.544 26.492 20.470 1.00 0.00 H new ATOM 0 HA ARG A 26 15.540 27.167 22.290 1.00 4.00 H new ATOM 0 HB2 ARG A 26 13.050 25.415 22.457 1.00 0.00 H new ATOM 0 HB3 ARG A 26 14.078 25.662 23.854 1.00 0.00 H new ATOM 0 HG2 ARG A 26 13.777 28.187 23.488 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.553 27.789 22.299 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.215 26.598 23.990 1.00 0.00 H new ATOM 0 HD3 ARG A 26 12.481 26.790 25.187 1.00 0.00 H new ATOM 0 HE ARG A 26 10.513 28.791 24.351 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.640 28.303 26.002 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.572 29.877 26.801 1.00 0.00 H new ATOM 0 HH21 ARG A 26 10.503 30.827 25.315 1.00 0.00 H new ATOM 0 HH22 ARG A 26 11.804 31.299 26.414 1.00 0.00 H new ATOM 380 N ASN A 27 15.484 23.989 21.369 1.00 0.00 N ATOM 381 CA ASN A 27 16.093 22.667 21.404 1.00 0.00 C ATOM 382 C ASN A 27 17.412 22.631 20.637 1.00 0.00 C ATOM 383 O ASN A 27 18.329 21.897 21.002 1.00 0.00 O ATOM 384 CB ASN A 27 15.105 21.694 20.755 1.00 0.00 C ATOM 385 CG ASN A 27 15.349 20.220 21.080 1.00 0.00 C ATOM 386 OD1 ASN A 27 16.372 19.845 21.646 1.00 0.00 O ATOM 387 ND2 ASN A 27 14.385 19.372 20.717 1.00 0.00 N ATOM 0 H ASN A 27 14.722 24.047 20.693 1.00 0.00 H new ATOM 0 HA ASN A 27 16.310 22.396 22.437 1.00 0.00 H new ATOM 0 HB2 ASN A 27 14.096 21.959 21.070 1.00 0.00 H new ATOM 0 HB3 ASN A 27 15.146 21.825 19.674 1.00 0.00 H new ATOM 0 HD21 ASN A 27 14.484 18.375 20.908 1.00 0.00 H new ATOM 0 HD22 ASN A 27 13.549 19.721 20.248 1.00 0.00 H new ATOM 394 N CYS A 28 17.472 23.406 19.550 1.00 0.00 N ATOM 395 CA CYS A 28 18.580 23.446 18.611 1.00 4.00 C ATOM 396 C CYS A 28 19.950 23.608 19.272 1.00 0.00 C ATOM 397 O CYS A 28 20.098 24.287 20.288 1.00 0.00 O ATOM 398 CB CYS A 28 18.338 24.577 17.622 1.00 0.00 C ATOM 399 SG CYS A 28 19.526 24.657 16.271 1.00 0.00 S ATOM 0 H CYS A 28 16.718 24.044 19.297 1.00 0.00 H new ATOM 0 HA CYS A 28 18.611 22.480 18.107 1.00 4.00 H new ATOM 0 HB2 CYS A 28 17.338 24.468 17.203 1.00 0.00 H new ATOM 0 HB3 CYS A 28 18.356 25.524 18.161 1.00 0.00 H new ATOM 0 HG CYS A 28 18.940 24.328 15.158 1.00 0.00 H new ATOM 404 N ARG A 29 20.954 22.978 18.652 1.00 0.00 N ATOM 405 CA ARG A 29 22.366 23.037 18.999 1.00 4.00 C ATOM 406 C ARG A 29 22.854 24.479 18.928 1.00 0.00 C ATOM 407 O ARG A 29 23.449 25.002 19.868 1.00 0.00 O ATOM 408 CB ARG A 29 23.146 22.204 17.985 1.00 0.00 C ATOM 409 CG ARG A 29 22.755 20.739 18.159 1.00 0.00 C ATOM 410 CD ARG A 29 23.031 19.877 16.917 1.00 0.00 C ATOM 411 NE ARG A 29 22.575 20.506 15.665 1.00 0.00 N ATOM 412 CZ ARG A 29 21.335 20.950 15.393 1.00 0.00 C ATOM 413 NH1 ARG A 29 20.309 20.692 16.213 1.00 0.00 N ATOM 414 NH2 ARG A 29 21.140 21.678 14.288 1.00 0.00 N ATOM 0 H ARG A 29 20.785 22.378 17.845 1.00 0.00 H new ATOM 0 HA ARG A 29 22.514 22.654 20.009 1.00 4.00 H new ATOM 0 HB2 ARG A 29 22.925 22.537 16.971 1.00 0.00 H new ATOM 0 HB3 ARG A 29 24.218 22.330 18.136 1.00 0.00 H new ATOM 0 HG2 ARG A 29 23.300 20.324 19.007 1.00 0.00 H new ATOM 0 HG3 ARG A 29 21.694 20.681 18.403 1.00 0.00 H new ATOM 0 HD2 ARG A 29 24.101 19.680 16.849 1.00 0.00 H new ATOM 0 HD3 ARG A 29 22.536 18.913 17.034 1.00 0.00 H new ATOM 0 HE ARG A 29 23.272 20.616 14.928 1.00 0.00 H new ATOM 0 HH11 ARG A 29 20.460 20.149 17.063 1.00 0.00 H new ATOM 0 HH12 ARG A 29 19.376 21.038 15.988 1.00 0.00 H new ATOM 0 HH21 ARG A 29 21.924 21.887 13.670 1.00 0.00 H new ATOM 0 HH22 ARG A 29 20.207 22.024 14.063 1.00 0.00 H new ATOM 428 N ALA A 30 22.601 25.078 17.760 1.00 0.00 N ATOM 429 CA ALA A 30 23.011 26.424 17.392 1.00 4.00 C ATOM 430 C ALA A 30 22.572 27.439 18.445 1.00 0.00 C ATOM 431 O ALA A 30 21.490 27.301 19.018 1.00 0.00 O ATOM 432 CB ALA A 30 22.395 26.827 16.049 1.00 0.00 C ATOM 0 H ALA A 30 22.081 24.611 17.017 1.00 0.00 H new ATOM 0 HA ALA A 30 24.099 26.421 17.318 1.00 4.00 H new ATOM 0 HB1 ALA A 30 22.714 27.837 15.791 1.00 0.00 H new ATOM 0 HB2 ALA A 30 22.724 26.134 15.275 1.00 0.00 H new ATOM 0 HB3 ALA A 30 21.308 26.797 16.124 1.00 0.00 H new ATOM 438 N PRO A 31 23.376 28.484 18.679 1.00 0.00 N ATOM 439 CA PRO A 31 23.004 29.558 19.567 1.00 4.00 C ATOM 440 C PRO A 31 21.979 30.428 18.854 1.00 0.00 C ATOM 441 O PRO A 31 21.848 30.385 17.630 1.00 0.00 O ATOM 442 CB PRO A 31 24.290 30.319 19.865 1.00 0.00 C ATOM 443 CG PRO A 31 25.126 30.107 18.598 1.00 0.00 C ATOM 444 CD PRO A 31 24.623 28.787 18.002 1.00 0.00 C ATOM 0 HA PRO A 31 22.555 29.215 20.499 1.00 4.00 H new ATOM 0 HB2 PRO A 31 24.099 31.376 20.049 1.00 0.00 H new ATOM 0 HB3 PRO A 31 24.793 29.928 20.749 1.00 0.00 H new ATOM 0 HG2 PRO A 31 24.995 30.931 17.897 1.00 0.00 H new ATOM 0 HG3 PRO A 31 26.189 30.054 18.832 1.00 0.00 H new ATOM 0 HD2 PRO A 31 24.469 28.879 16.927 1.00 0.00 H new ATOM 0 HD3 PRO A 31 25.351 27.990 18.153 1.00 0.00 H new ATOM 452 N ARG A 32 21.271 31.232 19.639 1.00 0.00 N ATOM 453 CA ARG A 32 20.178 32.049 19.154 1.00 4.00 C ATOM 454 C ARG A 32 20.744 33.401 18.711 1.00 0.00 C ATOM 455 O ARG A 32 21.907 33.718 18.961 1.00 0.00 O ATOM 456 CB ARG A 32 19.124 32.198 20.257 1.00 0.00 C ATOM 457 CG ARG A 32 18.784 30.832 20.871 1.00 0.00 C ATOM 458 CD ARG A 32 17.444 30.894 21.613 1.00 0.00 C ATOM 459 NE ARG A 32 17.381 30.039 22.807 1.00 0.00 N ATOM 460 CZ ARG A 32 17.695 28.740 22.949 1.00 0.00 C ATOM 461 NH1 ARG A 32 18.194 28.008 21.944 1.00 0.00 N ATOM 462 NH2 ARG A 32 17.483 28.167 24.142 1.00 0.00 N ATOM 0 H ARG A 32 21.446 31.332 20.639 1.00 0.00 H new ATOM 0 HA ARG A 32 19.689 31.584 18.298 1.00 4.00 H new ATOM 0 HB2 ARG A 32 19.494 32.869 21.032 1.00 0.00 H new ATOM 0 HB3 ARG A 32 18.222 32.652 19.846 1.00 0.00 H new ATOM 0 HG2 ARG A 32 18.737 30.076 20.087 1.00 0.00 H new ATOM 0 HG3 ARG A 32 19.573 30.530 21.559 1.00 0.00 H new ATOM 0 HD2 ARG A 32 17.251 31.926 21.907 1.00 0.00 H new ATOM 0 HD3 ARG A 32 16.647 30.603 20.928 1.00 0.00 H new ATOM 0 HE ARG A 32 17.050 30.500 23.654 1.00 0.00 H new ATOM 0 HH11 ARG A 32 18.348 28.434 21.030 1.00 0.00 H new ATOM 0 HH12 ARG A 32 18.420 27.024 22.093 1.00 0.00 H new ATOM 0 HH21 ARG A 32 17.094 28.715 24.909 1.00 0.00 H new ATOM 0 HH22 ARG A 32 17.711 27.183 24.283 1.00 0.00 H new ATOM 476 N LYS A 33 19.916 34.190 18.025 1.00 0.00 N ATOM 477 CA LYS A 33 20.307 35.451 17.422 1.00 4.00 C ATOM 478 C LYS A 33 20.059 36.623 18.382 1.00 0.00 C ATOM 479 O LYS A 33 19.587 36.422 19.500 1.00 0.00 O ATOM 480 CB LYS A 33 19.526 35.596 16.107 1.00 0.00 C ATOM 481 CG LYS A 33 19.619 34.326 15.242 1.00 0.00 C ATOM 482 CD LYS A 33 19.144 34.542 13.798 1.00 0.00 C ATOM 483 CE LYS A 33 18.727 33.225 13.121 1.00 0.00 C ATOM 484 NZ LYS A 33 19.788 32.199 13.141 1.00 0.00 N ATOM 0 H LYS A 33 18.934 33.959 17.874 1.00 0.00 H new ATOM 0 HA LYS A 33 21.376 35.464 17.212 1.00 4.00 H new ATOM 0 HB2 LYS A 33 18.480 35.809 16.327 1.00 0.00 H new ATOM 0 HB3 LYS A 33 19.914 36.447 15.546 1.00 0.00 H new ATOM 0 HG2 LYS A 33 20.652 33.977 15.230 1.00 0.00 H new ATOM 0 HG3 LYS A 33 19.022 33.538 15.700 1.00 0.00 H new ATOM 0 HD2 LYS A 33 18.301 35.233 13.794 1.00 0.00 H new ATOM 0 HD3 LYS A 33 19.942 35.009 13.221 1.00 0.00 H new ATOM 0 HE2 LYS A 33 17.841 32.832 13.620 1.00 0.00 H new ATOM 0 HE3 LYS A 33 18.447 33.428 12.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 19.529 31.420 12.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 20.685 32.621 12.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 19.898 31.832 14.108 1.00 0.00 H new ATOM 498 N LYS A 34 20.363 37.846 17.935 1.00 0.00 N ATOM 499 CA LYS A 34 20.089 39.077 18.664 1.00 4.00 C ATOM 500 C LYS A 34 18.708 39.626 18.320 1.00 0.00 C ATOM 501 O LYS A 34 18.063 39.167 17.378 1.00 0.00 O ATOM 502 CB LYS A 34 21.161 40.099 18.372 1.00 0.00 C ATOM 503 CG LYS A 34 22.463 39.787 19.111 1.00 0.00 C ATOM 504 CD LYS A 34 22.514 40.531 20.454 1.00 0.00 C ATOM 505 CE LYS A 34 23.041 41.965 20.283 1.00 0.00 C ATOM 506 NZ LYS A 34 22.726 42.808 21.449 1.00 0.00 N ATOM 0 H LYS A 34 20.817 38.005 17.035 1.00 0.00 H new ATOM 0 HA LYS A 34 20.097 38.854 19.731 1.00 4.00 H new ATOM 0 HB2 LYS A 34 21.351 40.129 17.299 1.00 0.00 H new ATOM 0 HB3 LYS A 34 20.808 41.089 18.661 1.00 0.00 H new ATOM 0 HG2 LYS A 34 22.543 38.713 19.281 1.00 0.00 H new ATOM 0 HG3 LYS A 34 23.315 40.077 18.496 1.00 0.00 H new ATOM 0 HD2 LYS A 34 21.517 40.558 20.894 1.00 0.00 H new ATOM 0 HD3 LYS A 34 23.154 39.987 21.149 1.00 0.00 H new ATOM 0 HE2 LYS A 34 24.120 41.940 20.134 1.00 0.00 H new ATOM 0 HE3 LYS A 34 22.606 42.407 19.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 23.022 43.787 21.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 21.702 42.785 21.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 23.231 42.448 22.284 1.00 0.00 H new ATOM 520 N GLY A 35 18.285 40.614 19.115 1.00 0.00 N ATOM 521 CA GLY A 35 16.995 41.296 19.048 1.00 4.00 C ATOM 522 C GLY A 35 15.834 40.404 18.605 1.00 0.00 C ATOM 523 O GLY A 35 15.601 39.342 19.172 1.00 0.00 O ATOM 0 H GLY A 35 18.871 40.978 19.866 1.00 0.00 H new ATOM 0 HA2 GLY A 35 16.765 41.711 20.029 1.00 4.00 H new ATOM 0 HA3 GLY A 35 17.077 42.136 18.358 1.00 4.00 H new ATOM 527 N CYS A 36 15.132 40.858 17.570 1.00 0.00 N ATOM 528 CA CYS A 36 14.041 40.199 16.865 1.00 4.00 C ATOM 529 C CYS A 36 14.588 39.268 15.769 1.00 0.00 C ATOM 530 O CYS A 36 15.748 39.381 15.381 1.00 0.00 O ATOM 531 CB CYS A 36 13.178 41.326 16.291 1.00 0.00 C ATOM 532 SG CYS A 36 11.820 40.917 15.185 1.00 0.00 S ATOM 0 H CYS A 36 15.331 41.775 17.171 1.00 0.00 H new ATOM 0 HA CYS A 36 13.450 39.562 17.524 1.00 4.00 H new ATOM 0 HB2 CYS A 36 12.760 41.880 17.132 1.00 0.00 H new ATOM 0 HB3 CYS A 36 13.841 42.008 15.758 1.00 0.00 H new ATOM 0 HG CYS A 36 11.088 41.973 14.988 1.00 0.00 H new ATOM 537 N TRP A 37 13.774 38.309 15.310 1.00 0.00 N ATOM 538 CA TRP A 37 14.091 37.387 14.221 1.00 4.00 C ATOM 539 C TRP A 37 13.470 37.899 12.915 1.00 0.00 C ATOM 540 O TRP A 37 14.081 37.744 11.860 1.00 0.00 O ATOM 541 CB TRP A 37 13.634 35.945 14.546 1.00 0.00 C ATOM 542 CG TRP A 37 14.531 35.083 15.406 1.00 0.00 C ATOM 543 CD1 TRP A 37 15.880 35.188 15.476 1.00 0.00 C ATOM 544 CD2 TRP A 37 14.186 33.973 16.310 1.00 0.00 C ATOM 545 NE1 TRP A 37 16.392 34.257 16.347 1.00 0.00 N ATOM 546 CE2 TRP A 37 15.396 33.480 16.889 1.00 0.00 C ATOM 547 CE3 TRP A 37 12.986 33.342 16.731 1.00 0.00 C ATOM 548 CZ2 TRP A 37 15.423 32.429 17.815 1.00 0.00 C ATOM 549 CZ3 TRP A 37 13.002 32.325 17.712 1.00 0.00 C ATOM 550 CH2 TRP A 37 14.220 31.839 18.210 1.00 0.00 C ATOM 0 H TRP A 37 12.846 38.151 15.702 1.00 0.00 H new ATOM 0 HA TRP A 37 15.173 37.349 14.099 1.00 4.00 H new ATOM 0 HB2 TRP A 37 12.663 36.007 15.037 1.00 0.00 H new ATOM 0 HB3 TRP A 37 13.480 35.424 13.601 1.00 0.00 H new ATOM 0 HD1 TRP A 37 16.471 35.904 14.924 1.00 0.00 H new ATOM 0 HE1 TRP A 37 17.384 34.155 16.564 1.00 0.00 H new ATOM 0 HE3 TRP A 37 12.046 33.644 16.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 16.362 32.079 18.218 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 12.071 31.920 18.080 1.00 0.00 H new ATOM 0 HH2 TRP A 37 14.228 31.008 18.900 1.00 0.00 H new ATOM 561 N LYS A 38 12.280 38.516 12.972 1.00 0.00 N ATOM 562 CA LYS A 38 11.626 39.092 11.800 1.00 4.00 C ATOM 563 C LYS A 38 12.495 40.149 11.111 1.00 0.00 C ATOM 564 O LYS A 38 12.904 39.976 9.964 1.00 0.00 O ATOM 565 CB LYS A 38 10.258 39.696 12.174 1.00 0.00 C ATOM 566 CG LYS A 38 9.440 39.942 10.896 1.00 0.00 C ATOM 567 CD LYS A 38 8.198 40.821 11.113 1.00 0.00 C ATOM 568 CE LYS A 38 8.523 42.303 10.862 1.00 0.00 C ATOM 569 NZ LYS A 38 7.442 43.201 11.319 1.00 0.00 N ATOM 0 H LYS A 38 11.748 38.627 13.835 1.00 0.00 H new ATOM 0 HA LYS A 38 11.475 38.276 11.093 1.00 4.00 H new ATOM 0 HB2 LYS A 38 9.720 39.020 12.839 1.00 0.00 H new ATOM 0 HB3 LYS A 38 10.397 40.632 12.715 1.00 0.00 H new ATOM 0 HG2 LYS A 38 10.081 40.413 10.151 1.00 0.00 H new ATOM 0 HG3 LYS A 38 9.127 38.982 10.486 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.400 40.501 10.443 1.00 0.00 H new ATOM 0 HD3 LYS A 38 7.830 40.693 12.131 1.00 0.00 H new ATOM 0 HE2 LYS A 38 9.449 42.562 11.376 1.00 0.00 H new ATOM 0 HE3 LYS A 38 8.696 42.459 9.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.405 44.040 10.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.532 42.699 11.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.627 43.496 12.299 1.00 0.00 H new ATOM 583 N CYS A 39 12.732 41.255 11.818 1.00 0.00 N ATOM 584 CA CYS A 39 13.427 42.427 11.319 1.00 4.00 C ATOM 585 C CYS A 39 14.884 42.468 11.784 1.00 0.00 C ATOM 586 O CYS A 39 15.765 42.759 10.976 1.00 0.00 O ATOM 587 CB CYS A 39 12.656 43.689 11.717 1.00 0.00 C ATOM 588 SG CYS A 39 12.712 44.207 13.450 1.00 0.00 S ATOM 0 H CYS A 39 12.432 41.356 12.788 1.00 0.00 H new ATOM 0 HA CYS A 39 13.463 42.375 10.231 1.00 4.00 H new ATOM 0 HB2 CYS A 39 13.029 44.514 11.110 1.00 0.00 H new ATOM 0 HB3 CYS A 39 11.611 43.541 11.446 1.00 0.00 H new ATOM 0 HG CYS A 39 12.427 43.195 14.215 1.00 0.00 H new ATOM 593 N GLY A 40 15.137 42.173 13.069 1.00 0.00 N ATOM 594 CA GLY A 40 16.473 42.132 13.646 1.00 4.00 C ATOM 595 C GLY A 40 16.703 43.120 14.792 1.00 0.00 C ATOM 596 O GLY A 40 17.822 43.178 15.299 1.00 0.00 O ATOM 0 H GLY A 40 14.401 41.954 13.740 1.00 0.00 H new ATOM 0 HA2 GLY A 40 16.667 41.123 14.010 1.00 4.00 H new ATOM 0 HA3 GLY A 40 17.200 42.333 12.859 1.00 4.00 H new ATOM 600 N LYS A 41 15.694 43.893 15.227 1.00 0.00 N ATOM 601 CA LYS A 41 15.850 44.922 16.212 1.00 4.00 C ATOM 602 C LYS A 41 15.525 44.394 17.605 1.00 0.00 C ATOM 603 O LYS A 41 14.634 43.565 17.768 1.00 0.00 O ATOM 604 CB LYS A 41 14.838 45.993 15.843 1.00 0.00 C ATOM 605 CG LYS A 41 15.451 47.348 15.569 1.00 0.00 C ATOM 606 CD LYS A 41 16.045 48.002 16.821 1.00 0.00 C ATOM 607 CE LYS A 41 16.540 49.421 16.518 1.00 0.00 C ATOM 608 NZ LYS A 41 15.424 50.365 16.337 1.00 0.00 N ATOM 0 H LYS A 41 14.738 43.801 14.884 1.00 0.00 H new ATOM 0 HA LYS A 41 16.874 45.294 16.229 1.00 4.00 H new ATOM 0 HB2 LYS A 41 14.287 45.669 14.960 1.00 0.00 H new ATOM 0 HB3 LYS A 41 14.115 46.090 16.653 1.00 0.00 H new ATOM 0 HG2 LYS A 41 16.232 47.241 14.816 1.00 0.00 H new ATOM 0 HG3 LYS A 41 14.691 48.006 15.148 1.00 0.00 H new ATOM 0 HD2 LYS A 41 15.293 48.036 17.609 1.00 0.00 H new ATOM 0 HD3 LYS A 41 16.871 47.397 17.194 1.00 0.00 H new ATOM 0 HE2 LYS A 41 17.178 49.765 17.332 1.00 0.00 H new ATOM 0 HE3 LYS A 41 17.153 49.407 15.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 15.796 51.334 16.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 14.909 50.130 15.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 14.778 50.299 17.149 1.00 0.00 H new ATOM 622 N GLU A 42 16.217 44.931 18.606 1.00 0.00 N ATOM 623 CA GLU A 42 16.055 44.562 19.999 1.00 4.00 C ATOM 624 C GLU A 42 15.018 45.428 20.706 1.00 0.00 C ATOM 625 O GLU A 42 14.464 46.359 20.122 1.00 0.00 O ATOM 626 CB GLU A 42 17.411 44.447 20.720 1.00 0.00 C ATOM 627 CG GLU A 42 18.648 44.705 19.851 1.00 0.00 C ATOM 628 CD GLU A 42 19.911 44.207 20.544 1.00 0.00 C ATOM 629 OE1 GLU A 42 20.031 42.970 20.676 1.00 0.00 O ATOM 630 OE2 GLU A 42 20.746 45.054 20.925 1.00 0.00 O ATOM 0 H GLU A 42 16.923 45.653 18.461 1.00 0.00 H new ATOM 0 HA GLU A 42 15.635 43.557 20.038 1.00 4.00 H new ATOM 0 HB2 GLU A 42 17.421 45.151 21.552 1.00 0.00 H new ATOM 0 HB3 GLU A 42 17.491 43.447 21.147 1.00 0.00 H new ATOM 0 HG2 GLU A 42 18.534 44.204 18.890 1.00 0.00 H new ATOM 0 HG3 GLU A 42 18.737 45.772 19.645 1.00 0.00 H new ATOM 637 N GLY A 43 14.732 45.071 21.963 1.00 0.00 N ATOM 638 CA GLY A 43 13.683 45.692 22.757 1.00 4.00 C ATOM 639 C GLY A 43 12.323 45.082 22.399 1.00 0.00 C ATOM 640 O GLY A 43 11.296 45.592 22.842 1.00 0.00 O ATOM 0 H GLY A 43 15.233 44.333 22.457 1.00 0.00 H new ATOM 0 HA2 GLY A 43 13.886 45.550 23.818 1.00 4.00 H new ATOM 0 HA3 GLY A 43 13.667 46.767 22.577 1.00 4.00 H new ATOM 644 N HIS A 44 12.316 43.992 21.611 1.00 0.00 N ATOM 645 CA HIS A 44 11.138 43.219 21.251 1.00 4.00 C ATOM 646 C HIS A 44 11.563 41.816 20.780 1.00 0.00 C ATOM 647 O HIS A 44 12.670 41.370 21.082 1.00 0.00 O ATOM 648 CB HIS A 44 10.250 43.987 20.255 1.00 0.00 C ATOM 649 CG HIS A 44 10.837 44.195 18.888 1.00 0.00 C ATOM 650 ND1 HIS A 44 11.515 45.314 18.454 1.00 0.00 N ATOM 651 CD2 HIS A 44 10.783 43.400 17.788 1.00 0.00 C ATOM 652 CE1 HIS A 44 11.712 45.141 17.129 1.00 0.00 C ATOM 653 NE2 HIS A 44 11.295 43.965 16.636 1.00 0.00 N ATOM 0 H HIS A 44 13.170 43.620 21.197 1.00 0.00 H new ATOM 0 HA HIS A 44 10.506 43.071 22.126 1.00 4.00 H new ATOM 0 HB2 HIS A 44 9.307 43.451 20.148 1.00 0.00 H new ATOM 0 HB3 HIS A 44 10.015 44.962 20.682 1.00 0.00 H new ATOM 0 HD1 HIS A 44 11.808 46.111 19.019 1.00 0.00 H new ATOM 0 HD2 HIS A 44 10.371 42.402 17.812 1.00 0.00 H new ATOM 0 HE1 HIS A 44 12.173 45.896 16.510 1.00 0.00 H new ATOM 661 N GLN A 45 10.672 41.125 20.060 1.00 0.00 N ATOM 662 CA GLN A 45 10.800 39.749 19.611 1.00 4.00 C ATOM 663 C GLN A 45 9.853 39.552 18.418 1.00 0.00 C ATOM 664 O GLN A 45 9.004 40.404 18.183 1.00 0.00 O ATOM 665 CB GLN A 45 10.399 38.876 20.806 1.00 0.00 C ATOM 666 CG GLN A 45 10.780 37.411 20.642 1.00 0.00 C ATOM 667 CD GLN A 45 10.383 36.583 21.859 1.00 0.00 C ATOM 668 OE1 GLN A 45 9.296 36.016 21.891 1.00 0.00 O ATOM 669 NE2 GLN A 45 11.262 36.495 22.859 1.00 0.00 N ATOM 0 H GLN A 45 9.791 41.544 19.761 1.00 0.00 H new ATOM 0 HA GLN A 45 11.807 39.489 19.286 1.00 4.00 H new ATOM 0 HB2 GLN A 45 10.872 39.268 21.707 1.00 0.00 H new ATOM 0 HB3 GLN A 45 9.322 38.949 20.954 1.00 0.00 H new ATOM 0 HG2 GLN A 45 10.295 37.007 19.753 1.00 0.00 H new ATOM 0 HG3 GLN A 45 11.855 37.331 20.483 1.00 0.00 H new ATOM 0 HE21 GLN A 45 12.157 36.981 22.796 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.039 35.942 23.686 1.00 0.00 H new ATOM 678 N MET A 46 9.959 38.445 17.669 1.00 0.00 N ATOM 679 CA MET A 46 9.186 38.204 16.447 1.00 4.00 C ATOM 680 C MET A 46 7.663 38.323 16.605 1.00 0.00 C ATOM 681 O MET A 46 6.977 38.549 15.610 1.00 0.00 O ATOM 682 CB MET A 46 9.609 36.877 15.786 1.00 0.00 C ATOM 683 CG MET A 46 9.450 35.595 16.622 1.00 0.00 C ATOM 684 SD MET A 46 7.766 34.928 16.828 1.00 0.00 S ATOM 685 CE MET A 46 8.087 33.136 16.745 1.00 0.00 C ATOM 0 H MET A 46 10.595 37.682 17.901 1.00 0.00 H new ATOM 0 HA MET A 46 9.438 39.024 15.774 1.00 4.00 H new ATOM 0 HB2 MET A 46 9.032 36.757 14.869 1.00 0.00 H new ATOM 0 HB3 MET A 46 10.656 36.963 15.494 1.00 0.00 H new ATOM 0 HG2 MET A 46 10.066 34.819 16.168 1.00 0.00 H new ATOM 0 HG3 MET A 46 9.859 35.787 17.614 1.00 0.00 H new ATOM 0 HE1 MET A 46 7.149 32.593 16.856 1.00 0.00 H new ATOM 0 HE2 MET A 46 8.537 32.891 15.783 1.00 0.00 H new ATOM 0 HE3 MET A 46 8.768 32.851 17.547 1.00 0.00 H new ATOM 695 N LYS A 47 7.131 38.197 17.828 1.00 0.00 N ATOM 696 CA LYS A 47 5.704 38.342 18.103 1.00 4.00 C ATOM 697 C LYS A 47 5.386 39.818 18.356 1.00 0.00 C ATOM 698 O LYS A 47 4.411 40.361 17.836 1.00 0.00 O ATOM 699 CB LYS A 47 5.231 37.488 19.297 1.00 0.00 C ATOM 700 CG LYS A 47 6.268 36.639 20.051 1.00 0.00 C ATOM 701 CD LYS A 47 5.576 35.395 20.634 1.00 0.00 C ATOM 702 CE LYS A 47 6.482 34.526 21.512 1.00 0.00 C ATOM 703 NZ LYS A 47 7.660 34.031 20.778 1.00 0.00 N ATOM 0 H LYS A 47 7.687 37.990 18.658 1.00 0.00 H new ATOM 0 HA LYS A 47 5.165 37.979 17.228 1.00 4.00 H new ATOM 0 HB2 LYS A 47 4.764 38.158 20.019 1.00 0.00 H new ATOM 0 HB3 LYS A 47 4.453 36.816 18.936 1.00 0.00 H new ATOM 0 HG2 LYS A 47 7.071 36.341 19.377 1.00 0.00 H new ATOM 0 HG3 LYS A 47 6.723 37.224 20.850 1.00 0.00 H new ATOM 0 HD2 LYS A 47 4.716 35.714 21.223 1.00 0.00 H new ATOM 0 HD3 LYS A 47 5.193 34.788 19.814 1.00 0.00 H new ATOM 0 HE2 LYS A 47 6.811 35.104 22.376 1.00 0.00 H new ATOM 0 HE3 LYS A 47 5.912 33.679 21.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 7.839 33.040 21.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 7.484 34.096 19.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 8.490 34.608 21.024 1.00 0.00 H new ATOM 717 N ASP A 48 6.223 40.448 19.184 1.00 0.00 N ATOM 718 CA ASP A 48 6.083 41.818 19.663 1.00 4.00 C ATOM 719 C ASP A 48 6.406 42.862 18.589 1.00 0.00 C ATOM 720 O ASP A 48 5.917 43.987 18.662 1.00 0.00 O ATOM 721 CB ASP A 48 7.059 41.987 20.831 1.00 0.00 C ATOM 722 CG ASP A 48 6.600 41.251 22.081 1.00 0.00 C ATOM 723 OD1 ASP A 48 6.990 40.069 22.211 1.00 0.00 O ATOM 724 OD2 ASP A 48 5.879 41.882 22.883 1.00 0.00 O ATOM 0 H ASP A 48 7.056 39.991 19.554 1.00 0.00 H new ATOM 0 HA ASP A 48 5.046 41.980 19.956 1.00 4.00 H new ATOM 0 HB2 ASP A 48 8.042 41.619 20.536 1.00 0.00 H new ATOM 0 HB3 ASP A 48 7.171 43.047 21.057 1.00 0.00 H new ATOM 729 N CYS A 49 7.251 42.493 17.622 1.00 0.00 N ATOM 730 CA CYS A 49 7.791 43.347 16.572 1.00 4.00 C ATOM 731 C CYS A 49 6.772 44.237 15.853 1.00 0.00 C ATOM 732 O CYS A 49 5.635 43.851 15.588 1.00 0.00 O ATOM 733 CB CYS A 49 8.575 42.478 15.585 1.00 0.00 C ATOM 734 SG CYS A 49 9.169 43.271 14.074 1.00 0.00 S ATOM 0 H CYS A 49 7.593 41.535 17.551 1.00 0.00 H new ATOM 0 HA CYS A 49 8.447 44.065 17.065 1.00 4.00 H new ATOM 0 HB2 CYS A 49 9.436 42.064 16.110 1.00 0.00 H new ATOM 0 HB3 CYS A 49 7.942 41.638 15.299 1.00 0.00 H new ATOM 0 HG CYS A 49 10.411 43.623 14.228 1.00 0.00 H new