USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 370 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 Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 1.52 K(o=1.5,f=-6.1!) USER MOD Single : A 24 LYS NZ :NH3+ 161:sc= -0.141 (180deg=-0.688) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 172:sc= 2.58 (180deg=2.54) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 HIS : no HD1:sc= -0.0678 X(o=-0.068,f=0) USER MOD Single : A 45 LYS NZ :NH3+ -150:sc= -0.379 (180deg=-1.6!) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.0417 K(o=-0.042,f=-1.3!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 ASN : amide:sc= -0.0928 K(o=-0.093,f=-0.66) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 172 N ALA A 13 11.893 1.356 -3.690 1.00 4.00 N ATOM 173 CA ALA A 13 11.515 1.486 -2.294 1.00 33.40 C ATOM 174 C ALA A 13 10.617 0.338 -1.814 1.00 21.41 C ATOM 175 O ALA A 13 10.743 -0.071 -0.662 1.00 54.34 O ATOM 176 CB ALA A 13 10.796 2.828 -2.120 1.00 51.33 C ATOM 0 HA ALA A 13 12.418 1.443 -1.685 1.00 33.40 H new ATOM 0 HB1 ALA A 13 10.501 2.950 -1.078 1.00 51.33 H new ATOM 0 HB2 ALA A 13 11.466 3.639 -2.405 1.00 51.33 H new ATOM 0 HB3 ALA A 13 9.909 2.850 -2.753 1.00 51.33 H new ATOM 182 N PHE A 14 9.722 -0.182 -2.657 1.00 13.54 N ATOM 183 CA PHE A 14 8.786 -1.245 -2.299 1.00 15.03 C ATOM 184 C PHE A 14 8.982 -2.364 -3.300 1.00 24.21 C ATOM 185 O PHE A 14 8.973 -2.108 -4.510 1.00 14.31 O ATOM 186 CB PHE A 14 7.332 -0.767 -2.314 1.00 12.00 C ATOM 187 CG PHE A 14 7.063 0.420 -1.415 1.00 43.14 C ATOM 188 CD1 PHE A 14 7.323 1.713 -1.897 1.00 23.44 C ATOM 189 CD2 PHE A 14 6.592 0.246 -0.101 1.00 4.21 C ATOM 190 CE1 PHE A 14 7.116 2.833 -1.078 1.00 13.02 C ATOM 191 CE2 PHE A 14 6.375 1.368 0.719 1.00 63.42 C ATOM 192 CZ PHE A 14 6.643 2.660 0.235 1.00 65.34 C ATOM 0 H PHE A 14 9.627 0.130 -3.623 1.00 13.54 H new ATOM 0 HA PHE A 14 8.986 -1.579 -1.281 1.00 15.03 H new ATOM 0 HB2 PHE A 14 7.057 -0.505 -3.336 1.00 12.00 H new ATOM 0 HB3 PHE A 14 6.686 -1.592 -2.012 1.00 12.00 H new ATOM 0 HD1 PHE A 14 7.685 1.846 -2.906 1.00 23.44 H new ATOM 0 HD2 PHE A 14 6.397 -0.747 0.277 1.00 4.21 H new ATOM 0 HE1 PHE A 14 7.319 3.825 -1.455 1.00 13.02 H new ATOM 0 HE2 PHE A 14 6.001 1.236 1.724 1.00 63.42 H new ATOM 0 HZ PHE A 14 6.486 3.519 0.871 1.00 65.34 H new ATOM 201 N THR A 15 9.168 -3.587 -2.813 1.00 42.04 N ATOM 202 CA THR A 15 9.343 -4.731 -3.693 1.00 11.24 C ATOM 203 C THR A 15 7.984 -5.224 -4.185 1.00 11.22 C ATOM 204 O THR A 15 6.953 -4.691 -3.781 1.00 12.22 O ATOM 205 CB THR A 15 10.185 -5.826 -3.039 1.00 41.21 C ATOM 206 OG1 THR A 15 9.560 -6.414 -1.908 1.00 22.41 O ATOM 207 CG2 THR A 15 11.549 -5.277 -2.624 1.00 34.21 C ATOM 0 H THR A 15 9.201 -3.808 -1.818 1.00 42.04 H new ATOM 0 HA THR A 15 9.910 -4.419 -4.570 1.00 11.24 H new ATOM 0 HB THR A 15 10.301 -6.605 -3.793 1.00 41.21 H new ATOM 0 HG1 THR A 15 10.144 -7.107 -1.535 1.00 22.41 H new ATOM 0 HG21 THR A 15 12.135 -6.071 -2.160 1.00 34.21 H new ATOM 0 HG22 THR A 15 12.074 -4.905 -3.504 1.00 34.21 H new ATOM 0 HG23 THR A 15 11.412 -4.463 -1.912 1.00 34.21 H new ATOM 215 N SER A 16 7.960 -6.257 -5.029 1.00 5.04 N ATOM 216 CA SER A 16 6.713 -6.873 -5.454 1.00 25.53 C ATOM 217 C SER A 16 5.890 -7.324 -4.267 1.00 62.43 C ATOM 218 O SER A 16 4.707 -7.024 -4.203 1.00 40.25 O ATOM 219 CB SER A 16 7.009 -8.068 -6.348 1.00 32.53 C ATOM 220 OG SER A 16 7.583 -7.617 -7.547 1.00 0.10 O ATOM 0 H SER A 16 8.796 -6.682 -5.430 1.00 5.04 H new ATOM 0 HA SER A 16 6.140 -6.128 -6.006 1.00 25.53 H new ATOM 0 HB2 SER A 16 7.687 -8.756 -5.843 1.00 32.53 H new ATOM 0 HB3 SER A 16 6.091 -8.619 -6.555 1.00 32.53 H new ATOM 0 HG SER A 16 7.777 -8.384 -8.126 1.00 0.10 H new ATOM 225 N GLU A 17 6.522 -8.014 -3.320 1.00 12.34 N ATOM 226 CA GLU A 17 5.785 -8.552 -2.190 1.00 43.05 C ATOM 227 C GLU A 17 5.251 -7.430 -1.318 1.00 40.34 C ATOM 228 O GLU A 17 4.132 -7.528 -0.844 1.00 53.12 O ATOM 229 CB GLU A 17 6.698 -9.495 -1.417 1.00 24.44 C ATOM 230 CG GLU A 17 6.508 -10.899 -1.994 1.00 42.23 C ATOM 231 CD GLU A 17 7.472 -11.915 -1.422 1.00 24.53 C ATOM 232 OE1 GLU A 17 8.585 -12.055 -1.981 1.00 4.43 O ATOM 233 OE2 GLU A 17 7.123 -12.605 -0.442 1.00 13.31 O ATOM 0 H GLU A 17 7.523 -8.209 -3.315 1.00 12.34 H new ATOM 0 HA GLU A 17 4.919 -9.115 -2.539 1.00 43.05 H new ATOM 0 HB2 GLU A 17 7.738 -9.181 -1.508 1.00 24.44 H new ATOM 0 HB3 GLU A 17 6.452 -9.481 -0.355 1.00 24.44 H new ATOM 0 HG2 GLU A 17 5.487 -11.228 -1.802 1.00 42.23 H new ATOM 0 HG3 GLU A 17 6.632 -10.860 -3.076 1.00 42.23 H new ATOM 238 N GLN A 18 6.021 -6.357 -1.146 1.00 2.12 N ATOM 239 CA GLN A 18 5.559 -5.198 -0.398 1.00 24.32 C ATOM 240 C GLN A 18 4.382 -4.540 -1.114 1.00 0.43 C ATOM 241 O GLN A 18 3.337 -4.388 -0.501 1.00 53.21 O ATOM 242 CB GLN A 18 6.719 -4.236 -0.138 1.00 53.54 C ATOM 243 CG GLN A 18 7.667 -4.848 0.907 1.00 23.43 C ATOM 244 CD GLN A 18 8.988 -4.105 1.048 1.00 14.32 C ATOM 245 OE1 GLN A 18 9.512 -3.546 0.091 1.00 21.32 O ATOM 246 NE2 GLN A 18 9.577 -4.125 2.232 1.00 13.01 N ATOM 0 H GLN A 18 6.967 -6.270 -1.516 1.00 2.12 H new ATOM 0 HA GLN A 18 5.192 -5.514 0.579 1.00 24.32 H new ATOM 0 HB2 GLN A 18 7.259 -4.041 -1.065 1.00 53.54 H new ATOM 0 HB3 GLN A 18 6.339 -3.278 0.217 1.00 53.54 H new ATOM 0 HG2 GLN A 18 7.165 -4.864 1.874 1.00 23.43 H new ATOM 0 HG3 GLN A 18 7.871 -5.884 0.637 1.00 23.43 H new ATOM 0 HE21 GLN A 18 9.127 -4.595 3.018 1.00 13.01 H new ATOM 0 HE22 GLN A 18 10.481 -3.671 2.359 1.00 13.01 H new ATOM 253 N LEU A 19 4.521 -4.194 -2.398 1.00 22.32 N ATOM 254 CA LEU A 19 3.450 -3.547 -3.158 1.00 63.13 C ATOM 255 C LEU A 19 2.184 -4.400 -3.144 1.00 14.41 C ATOM 256 O LEU A 19 1.107 -3.859 -2.912 1.00 2.24 O ATOM 257 CB LEU A 19 3.884 -3.301 -4.611 1.00 61.21 C ATOM 258 CG LEU A 19 4.876 -2.147 -4.818 1.00 41.04 C ATOM 259 CD1 LEU A 19 5.232 -2.067 -6.309 1.00 41.43 C ATOM 260 CD2 LEU A 19 4.303 -0.798 -4.357 1.00 52.03 C ATOM 0 H LEU A 19 5.373 -4.354 -2.935 1.00 22.32 H new ATOM 0 HA LEU A 19 3.239 -2.589 -2.682 1.00 63.13 H new ATOM 0 HB2 LEU A 19 4.332 -4.216 -4.998 1.00 61.21 H new ATOM 0 HB3 LEU A 19 2.994 -3.104 -5.209 1.00 61.21 H new ATOM 0 HG LEU A 19 5.761 -2.348 -4.215 1.00 41.04 H new ATOM 0 HD11 LEU A 19 5.936 -1.251 -6.472 1.00 41.43 H new ATOM 0 HD12 LEU A 19 5.685 -3.006 -6.626 1.00 41.43 H new ATOM 0 HD13 LEU A 19 4.327 -1.887 -6.890 1.00 41.43 H new ATOM 0 HD21 LEU A 19 5.041 -0.013 -4.523 1.00 52.03 H new ATOM 0 HD22 LEU A 19 3.400 -0.573 -4.925 1.00 52.03 H new ATOM 0 HD23 LEU A 19 4.061 -0.849 -3.295 1.00 52.03 H new ATOM 271 N LEU A 20 2.329 -5.704 -3.391 1.00 62.25 N ATOM 272 CA LEU A 20 1.250 -6.677 -3.460 1.00 2.55 C ATOM 273 C LEU A 20 0.445 -6.673 -2.164 1.00 42.23 C ATOM 274 O LEU A 20 -0.778 -6.648 -2.220 1.00 62.14 O ATOM 275 CB LEU A 20 1.859 -8.068 -3.714 1.00 20.20 C ATOM 276 CG LEU A 20 0.831 -9.206 -3.829 1.00 73.24 C ATOM 277 CD1 LEU A 20 0.177 -9.211 -5.216 1.00 51.14 C ATOM 278 CD2 LEU A 20 1.525 -10.547 -3.574 1.00 63.11 C ATOM 0 H LEU A 20 3.244 -6.123 -3.555 1.00 62.25 H new ATOM 0 HA LEU A 20 0.572 -6.419 -4.274 1.00 2.55 H new ATOM 0 HB2 LEU A 20 2.445 -8.031 -4.632 1.00 20.20 H new ATOM 0 HB3 LEU A 20 2.550 -8.301 -2.904 1.00 20.20 H new ATOM 0 HG LEU A 20 0.050 -9.050 -3.084 1.00 73.24 H new ATOM 0 HD11 LEU A 20 -0.546 -10.024 -5.274 1.00 51.14 H new ATOM 0 HD12 LEU A 20 -0.331 -8.261 -5.382 1.00 51.14 H new ATOM 0 HD13 LEU A 20 0.943 -9.351 -5.979 1.00 51.14 H new ATOM 0 HD21 LEU A 20 0.797 -11.354 -3.655 1.00 63.11 H new ATOM 0 HD22 LEU A 20 2.314 -10.694 -4.311 1.00 63.11 H new ATOM 0 HD23 LEU A 20 1.958 -10.548 -2.574 1.00 63.11 H new ATOM 289 N GLU A 21 1.127 -6.742 -1.020 1.00 23.23 N ATOM 290 CA GLU A 21 0.529 -6.814 0.309 1.00 12.50 C ATOM 291 C GLU A 21 -0.087 -5.463 0.716 1.00 44.53 C ATOM 292 O GLU A 21 -1.062 -5.416 1.468 1.00 45.12 O ATOM 293 CB GLU A 21 1.642 -7.208 1.297 1.00 43.04 C ATOM 294 CG GLU A 21 2.176 -8.636 1.111 1.00 51.25 C ATOM 295 CD GLU A 21 1.309 -9.702 1.757 1.00 20.41 C ATOM 296 OE1 GLU A 21 1.490 -9.995 2.956 1.00 0.32 O ATOM 297 OE2 GLU A 21 0.525 -10.332 1.008 1.00 42.31 O ATOM 0 H GLU A 21 2.147 -6.749 -0.995 1.00 23.23 H new ATOM 0 HA GLU A 21 -0.275 -7.550 0.314 1.00 12.50 H new ATOM 0 HB2 GLU A 21 2.470 -6.507 1.192 1.00 43.04 H new ATOM 0 HB3 GLU A 21 1.263 -7.104 2.314 1.00 43.04 H new ATOM 0 HG2 GLU A 21 2.261 -8.846 0.045 1.00 51.25 H new ATOM 0 HG3 GLU A 21 3.181 -8.696 1.529 1.00 51.25 H new ATOM 302 N LEU A 22 0.478 -4.358 0.224 1.00 32.13 N ATOM 303 CA LEU A 22 0.101 -2.999 0.596 1.00 31.30 C ATOM 304 C LEU A 22 -1.259 -2.674 0.012 1.00 35.43 C ATOM 305 O LEU A 22 -2.152 -2.213 0.725 1.00 52.42 O ATOM 306 CB LEU A 22 1.166 -2.011 0.091 1.00 60.52 C ATOM 307 CG LEU A 22 2.179 -1.516 1.145 1.00 44.34 C ATOM 308 CD1 LEU A 22 2.716 -2.538 2.154 1.00 0.41 C ATOM 309 CD2 LEU A 22 3.394 -0.900 0.445 1.00 21.21 C ATOM 0 H LEU A 22 1.231 -4.389 -0.463 1.00 32.13 H new ATOM 0 HA LEU A 22 0.041 -2.915 1.681 1.00 31.30 H new ATOM 0 HB2 LEU A 22 1.718 -2.485 -0.721 1.00 60.52 H new ATOM 0 HB3 LEU A 22 0.658 -1.144 -0.332 1.00 60.52 H new ATOM 0 HG LEU A 22 1.590 -0.808 1.728 1.00 44.34 H new ATOM 0 HD11 LEU A 22 3.416 -2.048 2.831 1.00 0.41 H new ATOM 0 HD12 LEU A 22 1.887 -2.953 2.728 1.00 0.41 H new ATOM 0 HD13 LEU A 22 3.227 -3.341 1.622 1.00 0.41 H new ATOM 0 HD21 LEU A 22 4.107 -0.552 1.193 1.00 21.21 H new ATOM 0 HD22 LEU A 22 3.869 -1.650 -0.187 1.00 21.21 H new ATOM 0 HD23 LEU A 22 3.072 -0.059 -0.169 1.00 21.21 H new ATOM 320 N GLU A 23 -1.439 -2.914 -1.287 1.00 23.44 N ATOM 321 CA GLU A 23 -2.735 -2.719 -1.901 1.00 24.52 C ATOM 322 C GLU A 23 -3.767 -3.691 -1.322 1.00 14.20 C ATOM 323 O GLU A 23 -4.935 -3.322 -1.172 1.00 61.25 O ATOM 324 CB GLU A 23 -2.620 -2.804 -3.423 1.00 14.30 C ATOM 325 CG GLU A 23 -2.156 -4.159 -3.971 1.00 44.14 C ATOM 326 CD GLU A 23 -2.587 -4.291 -5.429 1.00 5.44 C ATOM 327 OE1 GLU A 23 -3.811 -4.430 -5.694 1.00 4.14 O ATOM 328 OE2 GLU A 23 -1.718 -4.189 -6.323 1.00 20.40 O ATOM 0 H GLU A 23 -0.709 -3.239 -1.920 1.00 23.44 H new ATOM 0 HA GLU A 23 -3.095 -1.717 -1.666 1.00 24.52 H new ATOM 0 HB2 GLU A 23 -3.591 -2.568 -3.858 1.00 14.30 H new ATOM 0 HB3 GLU A 23 -1.924 -2.036 -3.762 1.00 14.30 H new ATOM 0 HG2 GLU A 23 -1.072 -4.244 -3.892 1.00 44.14 H new ATOM 0 HG3 GLU A 23 -2.583 -4.969 -3.379 1.00 44.14 H new ATOM 333 N LYS A 24 -3.338 -4.896 -0.930 1.00 1.42 N ATOM 334 CA LYS A 24 -4.211 -5.911 -0.360 1.00 4.21 C ATOM 335 C LYS A 24 -4.834 -5.402 0.931 1.00 64.12 C ATOM 336 O LYS A 24 -6.015 -5.670 1.152 1.00 4.34 O ATOM 337 CB LYS A 24 -3.420 -7.215 -0.142 1.00 34.34 C ATOM 338 CG LYS A 24 -4.176 -8.456 -0.633 1.00 60.31 C ATOM 339 CD LYS A 24 -3.222 -9.567 -1.084 1.00 65.12 C ATOM 340 CE LYS A 24 -2.811 -9.380 -2.547 1.00 44.12 C ATOM 341 NZ LYS A 24 -2.178 -10.608 -3.081 1.00 21.11 N ATOM 0 H LYS A 24 -2.364 -5.190 -1.003 1.00 1.42 H new ATOM 0 HA LYS A 24 -5.025 -6.126 -1.052 1.00 4.21 H new ATOM 0 HB2 LYS A 24 -2.465 -7.147 -0.663 1.00 34.34 H new ATOM 0 HB3 LYS A 24 -3.197 -7.327 0.919 1.00 34.34 H new ATOM 0 HG2 LYS A 24 -4.817 -8.830 0.166 1.00 60.31 H new ATOM 0 HG3 LYS A 24 -4.828 -8.179 -1.461 1.00 60.31 H new ATOM 0 HD2 LYS A 24 -2.335 -9.568 -0.451 1.00 65.12 H new ATOM 0 HD3 LYS A 24 -3.703 -10.537 -0.959 1.00 65.12 H new ATOM 0 HE2 LYS A 24 -3.687 -9.128 -3.145 1.00 44.12 H new ATOM 0 HE3 LYS A 24 -2.117 -8.543 -2.630 1.00 44.12 H new ATOM 0 HZ1 LYS A 24 -2.201 -10.586 -4.121 1.00 21.11 H new ATOM 0 HZ2 LYS A 24 -1.191 -10.659 -2.757 1.00 21.11 H new ATOM 0 HZ3 LYS A 24 -2.697 -11.442 -2.741 1.00 21.11 H new ATOM 351 N GLU A 25 -4.106 -4.643 1.748 1.00 44.13 N ATOM 352 CA GLU A 25 -4.665 -4.081 2.971 1.00 74.41 C ATOM 353 C GLU A 25 -5.454 -2.785 2.717 1.00 64.21 C ATOM 354 O GLU A 25 -6.205 -2.355 3.592 1.00 31.52 O ATOM 355 CB GLU A 25 -3.545 -3.842 3.988 1.00 35.34 C ATOM 356 CG GLU A 25 -4.048 -3.766 5.434 1.00 34.55 C ATOM 357 CD GLU A 25 -4.881 -4.966 5.885 1.00 5.25 C ATOM 358 OE1 GLU A 25 -4.317 -5.988 6.326 1.00 12.00 O ATOM 359 OE2 GLU A 25 -6.131 -4.848 5.855 1.00 4.14 O ATOM 0 H GLU A 25 -3.128 -4.404 1.583 1.00 44.13 H new ATOM 0 HA GLU A 25 -5.375 -4.804 3.372 1.00 74.41 H new ATOM 0 HB2 GLU A 25 -2.812 -4.645 3.907 1.00 35.34 H new ATOM 0 HB3 GLU A 25 -3.030 -2.914 3.740 1.00 35.34 H new ATOM 0 HG2 GLU A 25 -3.189 -3.667 6.098 1.00 34.55 H new ATOM 0 HG3 GLU A 25 -4.646 -2.862 5.549 1.00 34.55 H new ATOM 364 N PHE A 26 -5.345 -2.148 1.547 1.00 44.41 N ATOM 365 CA PHE A 26 -6.207 -1.016 1.197 1.00 74.11 C ATOM 366 C PHE A 26 -7.528 -1.478 0.565 1.00 35.11 C ATOM 367 O PHE A 26 -8.523 -0.741 0.547 1.00 15.44 O ATOM 368 CB PHE A 26 -5.446 -0.052 0.271 1.00 44.42 C ATOM 369 CG PHE A 26 -6.129 1.296 0.096 1.00 64.42 C ATOM 370 CD1 PHE A 26 -6.062 2.253 1.127 1.00 53.53 C ATOM 371 CD2 PHE A 26 -6.869 1.582 -1.068 1.00 61.24 C ATOM 372 CE1 PHE A 26 -6.742 3.479 1.006 1.00 15.10 C ATOM 373 CE2 PHE A 26 -7.559 2.803 -1.188 1.00 0.23 C ATOM 374 CZ PHE A 26 -7.507 3.746 -0.144 1.00 71.41 C ATOM 0 H PHE A 26 -4.668 -2.398 0.826 1.00 44.41 H new ATOM 0 HA PHE A 26 -6.470 -0.488 2.113 1.00 74.11 H new ATOM 0 HB2 PHE A 26 -4.445 0.107 0.671 1.00 44.42 H new ATOM 0 HB3 PHE A 26 -5.328 -0.519 -0.707 1.00 44.42 H new ATOM 0 HD1 PHE A 26 -5.485 2.045 2.016 1.00 53.53 H new ATOM 0 HD2 PHE A 26 -6.907 0.862 -1.872 1.00 61.24 H new ATOM 0 HE1 PHE A 26 -6.677 4.214 1.795 1.00 15.10 H new ATOM 0 HE2 PHE A 26 -8.128 3.016 -2.081 1.00 0.23 H new ATOM 0 HZ PHE A 26 -8.054 4.674 -0.226 1.00 71.41 H new ATOM 383 N HIS A 27 -7.548 -2.704 0.039 1.00 40.41 N ATOM 384 CA HIS A 27 -8.618 -3.271 -0.763 1.00 12.51 C ATOM 385 C HIS A 27 -9.976 -3.201 -0.052 1.00 35.50 C ATOM 386 O HIS A 27 -10.939 -2.734 -0.672 1.00 74.24 O ATOM 387 CB HIS A 27 -8.220 -4.698 -1.140 1.00 20.10 C ATOM 388 CG HIS A 27 -9.180 -5.416 -2.042 1.00 23.20 C ATOM 389 ND1 HIS A 27 -9.830 -6.588 -1.731 1.00 0.05 N ATOM 390 CD2 HIS A 27 -9.442 -5.113 -3.350 1.00 21.22 C ATOM 391 CE1 HIS A 27 -10.443 -7.008 -2.851 1.00 1.43 C ATOM 392 NE2 HIS A 27 -10.283 -6.113 -3.843 1.00 12.34 N ATOM 0 H HIS A 27 -6.775 -3.357 0.172 1.00 40.41 H new ATOM 0 HA HIS A 27 -8.750 -2.683 -1.671 1.00 12.51 H new ATOM 0 HB2 HIS A 27 -7.244 -4.669 -1.625 1.00 20.10 H new ATOM 0 HB3 HIS A 27 -8.104 -5.279 -0.225 1.00 20.10 H new ATOM 0 HD2 HIS A 27 -9.069 -4.261 -3.898 1.00 21.22 H new ATOM 0 HE1 HIS A 27 -10.989 -7.936 -2.942 1.00 1.43 H new ATOM 0 HE2 HIS A 27 -10.696 -6.157 -4.775 1.00 12.34 H new ATOM 399 N CYS A 28 -10.067 -3.571 1.232 1.00 51.11 N ATOM 400 CA CYS A 28 -11.287 -3.469 2.025 1.00 13.22 C ATOM 401 C CYS A 28 -11.199 -2.279 2.981 1.00 52.03 C ATOM 402 O CYS A 28 -11.987 -1.336 2.853 1.00 23.31 O ATOM 403 CB CYS A 28 -11.579 -4.778 2.771 1.00 34.14 C ATOM 404 SG CYS A 28 -13.256 -4.688 3.462 1.00 1.20 S ATOM 0 H CYS A 28 -9.279 -3.955 1.753 1.00 51.11 H new ATOM 0 HA CYS A 28 -12.125 -3.297 1.349 1.00 13.22 H new ATOM 0 HB2 CYS A 28 -11.494 -5.627 2.093 1.00 34.14 H new ATOM 0 HB3 CYS A 28 -10.850 -4.931 3.566 1.00 34.14 H new ATOM 0 HG CYS A 28 -13.523 -5.790 4.097 1.00 1.20 H new ATOM 409 N LYS A 29 -10.262 -2.281 3.929 1.00 1.30 N ATOM 410 CA LYS A 29 -10.093 -1.183 4.873 1.00 3.33 C ATOM 411 C LYS A 29 -9.327 -0.103 4.126 1.00 60.45 C ATOM 412 O LYS A 29 -8.219 -0.368 3.680 1.00 24.45 O ATOM 413 CB LYS A 29 -9.270 -1.630 6.104 1.00 14.22 C ATOM 414 CG LYS A 29 -9.698 -2.913 6.839 1.00 3.44 C ATOM 415 CD LYS A 29 -10.811 -2.762 7.879 1.00 41.25 C ATOM 416 CE LYS A 29 -12.189 -2.681 7.226 1.00 65.11 C ATOM 417 NZ LYS A 29 -13.276 -2.770 8.222 1.00 74.15 N ATOM 0 H LYS A 29 -9.600 -3.045 4.062 1.00 1.30 H new ATOM 0 HA LYS A 29 -11.061 -0.834 5.234 1.00 3.33 H new ATOM 0 HB2 LYS A 29 -8.236 -1.759 5.784 1.00 14.22 H new ATOM 0 HB3 LYS A 29 -9.281 -0.813 6.826 1.00 14.22 H new ATOM 0 HG2 LYS A 29 -10.022 -3.641 6.095 1.00 3.44 H new ATOM 0 HG3 LYS A 29 -8.822 -3.331 7.334 1.00 3.44 H new ATOM 0 HD2 LYS A 29 -10.783 -3.607 8.566 1.00 41.25 H new ATOM 0 HD3 LYS A 29 -10.636 -1.864 8.471 1.00 41.25 H new ATOM 0 HE2 LYS A 29 -12.276 -1.744 6.676 1.00 65.11 H new ATOM 0 HE3 LYS A 29 -12.295 -3.487 6.500 1.00 65.11 H new ATOM 0 HZ1 LYS A 29 -14.195 -2.711 7.739 1.00 74.15 H new ATOM 0 HZ2 LYS A 29 -13.209 -3.675 8.729 1.00 74.15 H new ATOM 0 HZ3 LYS A 29 -13.191 -1.986 8.900 1.00 74.15 H new ATOM 427 N LYS A 30 -9.847 1.114 3.975 1.00 51.42 N ATOM 428 CA LYS A 30 -9.020 2.214 3.478 1.00 12.21 C ATOM 429 C LYS A 30 -8.223 2.881 4.599 1.00 15.33 C ATOM 430 O LYS A 30 -7.616 3.925 4.335 1.00 14.52 O ATOM 431 CB LYS A 30 -9.867 3.221 2.684 1.00 40.23 C ATOM 432 CG LYS A 30 -10.247 2.665 1.308 1.00 12.23 C ATOM 433 CD LYS A 30 -11.671 2.125 1.247 1.00 15.30 C ATOM 434 CE LYS A 30 -11.877 1.135 0.098 1.00 24.12 C ATOM 435 NZ LYS A 30 -11.281 -0.178 0.405 1.00 64.15 N ATOM 0 H LYS A 30 -10.814 1.361 4.184 1.00 51.42 H new ATOM 0 HA LYS A 30 -8.285 1.794 2.791 1.00 12.21 H new ATOM 0 HB2 LYS A 30 -10.771 3.461 3.244 1.00 40.23 H new ATOM 0 HB3 LYS A 30 -9.311 4.151 2.562 1.00 40.23 H new ATOM 0 HG2 LYS A 30 -10.132 3.451 0.562 1.00 12.23 H new ATOM 0 HG3 LYS A 30 -9.552 1.869 1.041 1.00 12.23 H new ATOM 0 HD2 LYS A 30 -11.911 1.635 2.191 1.00 15.30 H new ATOM 0 HD3 LYS A 30 -12.366 2.957 1.134 1.00 15.30 H new ATOM 0 HE2 LYS A 30 -12.943 1.016 -0.095 1.00 24.12 H new ATOM 0 HE3 LYS A 30 -11.431 1.535 -0.813 1.00 24.12 H new ATOM 0 HZ1 LYS A 30 -11.553 -0.863 -0.329 1.00 64.15 H new ATOM 0 HZ2 LYS A 30 -10.245 -0.091 0.431 1.00 64.15 H new ATOM 0 HZ3 LYS A 30 -11.624 -0.507 1.330 1.00 64.15 H new ATOM 445 N TYR A 31 -8.244 2.366 5.833 1.00 42.05 N ATOM 446 CA TYR A 31 -7.508 2.923 6.959 1.00 33.21 C ATOM 447 C TYR A 31 -6.848 1.818 7.769 1.00 11.44 C ATOM 448 O TYR A 31 -7.364 0.704 7.847 1.00 71.23 O ATOM 449 CB TYR A 31 -8.431 3.804 7.819 1.00 24.14 C ATOM 450 CG TYR A 31 -8.842 5.112 7.159 1.00 12.30 C ATOM 451 CD1 TYR A 31 -9.939 5.155 6.273 1.00 35.45 C ATOM 452 CD2 TYR A 31 -8.118 6.293 7.430 1.00 43.41 C ATOM 453 CE1 TYR A 31 -10.310 6.365 5.660 1.00 71.14 C ATOM 454 CE2 TYR A 31 -8.468 7.500 6.797 1.00 22.34 C ATOM 455 CZ TYR A 31 -9.561 7.540 5.900 1.00 14.30 C ATOM 456 OH TYR A 31 -9.931 8.712 5.308 1.00 43.34 O ATOM 0 H TYR A 31 -8.784 1.536 6.075 1.00 42.05 H new ATOM 0 HA TYR A 31 -6.710 3.561 6.581 1.00 33.21 H new ATOM 0 HB2 TYR A 31 -9.329 3.237 8.065 1.00 24.14 H new ATOM 0 HB3 TYR A 31 -7.927 4.028 8.759 1.00 24.14 H new ATOM 0 HD1 TYR A 31 -10.497 4.254 6.064 1.00 35.45 H new ATOM 0 HD2 TYR A 31 -7.292 6.270 8.126 1.00 43.41 H new ATOM 0 HE1 TYR A 31 -11.168 6.397 5.005 1.00 71.14 H new ATOM 0 HE2 TYR A 31 -7.901 8.397 6.996 1.00 22.34 H new ATOM 0 HH TYR A 31 -9.313 9.424 5.577 1.00 43.34 H new ATOM 465 N LEU A 32 -5.723 2.174 8.397 1.00 34.11 N ATOM 466 CA LEU A 32 -4.955 1.366 9.332 1.00 74.13 C ATOM 467 C LEU A 32 -5.011 2.079 10.664 1.00 32.40 C ATOM 468 O LEU A 32 -4.695 3.275 10.742 1.00 64.41 O ATOM 469 CB LEU A 32 -3.480 1.254 8.899 1.00 2.10 C ATOM 470 CG LEU A 32 -3.239 0.575 7.544 1.00 25.41 C ATOM 471 CD1 LEU A 32 -1.732 0.554 7.256 1.00 1.22 C ATOM 472 CD2 LEU A 32 -3.798 -0.847 7.528 1.00 13.44 C ATOM 0 H LEU A 32 -5.304 3.092 8.253 1.00 34.11 H new ATOM 0 HA LEU A 32 -5.369 0.359 9.377 1.00 74.13 H new ATOM 0 HB2 LEU A 32 -3.052 2.256 8.865 1.00 2.10 H new ATOM 0 HB3 LEU A 32 -2.936 0.701 9.665 1.00 2.10 H new ATOM 0 HG LEU A 32 -3.758 1.142 6.771 1.00 25.41 H new ATOM 0 HD11 LEU A 32 -1.552 0.073 6.295 1.00 1.22 H new ATOM 0 HD12 LEU A 32 -1.353 1.576 7.227 1.00 1.22 H new ATOM 0 HD13 LEU A 32 -1.219 -0.001 8.041 1.00 1.22 H new ATOM 0 HD21 LEU A 32 -3.611 -1.300 6.555 1.00 13.44 H new ATOM 0 HD22 LEU A 32 -3.311 -1.438 8.303 1.00 13.44 H new ATOM 0 HD23 LEU A 32 -4.871 -0.818 7.715 1.00 13.44 H new ATOM 483 N SER A 33 -5.402 1.347 11.698 1.00 75.33 N ATOM 484 CA SER A 33 -5.330 1.787 13.078 1.00 63.31 C ATOM 485 C SER A 33 -3.864 1.912 13.506 1.00 51.24 C ATOM 486 O SER A 33 -2.941 1.609 12.739 1.00 40.22 O ATOM 487 CB SER A 33 -6.132 0.789 13.903 1.00 20.15 C ATOM 488 OG SER A 33 -7.500 0.834 13.527 1.00 1.23 O ATOM 0 H SER A 33 -5.787 0.408 11.594 1.00 75.33 H new ATOM 0 HA SER A 33 -5.760 2.778 13.226 1.00 63.31 H new ATOM 0 HB2 SER A 33 -5.739 -0.217 13.755 1.00 20.15 H new ATOM 0 HB3 SER A 33 -6.031 1.018 14.964 1.00 20.15 H new ATOM 0 HG SER A 33 -8.008 0.188 14.061 1.00 1.23 H new ATOM 493 N LEU A 34 -3.643 2.439 14.711 1.00 21.22 N ATOM 494 CA LEU A 34 -2.310 2.770 15.205 1.00 32.34 C ATOM 495 C LEU A 34 -1.467 1.502 15.322 1.00 11.04 C ATOM 496 O LEU A 34 -0.367 1.448 14.776 1.00 3.43 O ATOM 497 CB LEU A 34 -2.412 3.588 16.515 1.00 71.44 C ATOM 498 CG LEU A 34 -1.703 4.952 16.368 1.00 54.51 C ATOM 499 CD1 LEU A 34 -2.304 6.019 17.285 1.00 74.51 C ATOM 500 CD2 LEU A 34 -0.208 4.813 16.655 1.00 72.21 C ATOM 0 H LEU A 34 -4.389 2.649 15.374 1.00 21.22 H new ATOM 0 HA LEU A 34 -1.791 3.413 14.494 1.00 32.34 H new ATOM 0 HB2 LEU A 34 -3.460 3.744 16.771 1.00 71.44 H new ATOM 0 HB3 LEU A 34 -1.964 3.027 17.335 1.00 71.44 H new ATOM 0 HG LEU A 34 -1.850 5.275 15.337 1.00 54.51 H new ATOM 0 HD11 LEU A 34 -1.772 6.960 17.146 1.00 74.51 H new ATOM 0 HD12 LEU A 34 -3.357 6.158 17.040 1.00 74.51 H new ATOM 0 HD13 LEU A 34 -2.212 5.700 18.323 1.00 74.51 H new ATOM 0 HD21 LEU A 34 0.275 5.784 16.547 1.00 72.21 H new ATOM 0 HD22 LEU A 34 -0.065 4.448 17.672 1.00 72.21 H new ATOM 0 HD23 LEU A 34 0.234 4.107 15.951 1.00 72.21 H new ATOM 511 N THR A 35 -2.038 0.475 15.950 1.00 54.33 N ATOM 512 CA THR A 35 -1.397 -0.821 16.136 1.00 40.42 C ATOM 513 C THR A 35 -1.133 -1.495 14.778 1.00 2.42 C ATOM 514 O THR A 35 -0.019 -1.964 14.541 1.00 3.32 O ATOM 515 CB THR A 35 -2.261 -1.672 17.088 1.00 53.32 C ATOM 516 OG1 THR A 35 -2.455 -0.966 18.307 1.00 35.10 O ATOM 517 CG2 THR A 35 -1.647 -3.034 17.423 1.00 41.04 C ATOM 0 H THR A 35 -2.975 0.524 16.350 1.00 54.33 H new ATOM 0 HA THR A 35 -0.418 -0.702 16.600 1.00 40.42 H new ATOM 0 HB THR A 35 -3.200 -1.853 16.566 1.00 53.32 H new ATOM 0 HG1 THR A 35 -3.006 -1.505 18.913 1.00 35.10 H new ATOM 0 HG21 THR A 35 -2.310 -3.576 18.097 1.00 41.04 H new ATOM 0 HG22 THR A 35 -1.513 -3.608 16.506 1.00 41.04 H new ATOM 0 HG23 THR A 35 -0.680 -2.889 17.905 1.00 41.04 H new ATOM 525 N GLU A 36 -2.129 -1.537 13.878 1.00 40.21 N ATOM 526 CA GLU A 36 -2.055 -2.330 12.644 1.00 43.22 C ATOM 527 C GLU A 36 -0.845 -1.909 11.811 1.00 0.41 C ATOM 528 O GLU A 36 -0.108 -2.755 11.318 1.00 34.14 O ATOM 529 CB GLU A 36 -3.318 -2.180 11.782 1.00 24.13 C ATOM 530 CG GLU A 36 -4.594 -2.582 12.514 1.00 20.25 C ATOM 531 CD GLU A 36 -4.687 -4.029 13.004 1.00 15.24 C ATOM 532 OE1 GLU A 36 -4.129 -4.971 12.397 1.00 73.13 O ATOM 533 OE2 GLU A 36 -5.367 -4.216 14.040 1.00 31.22 O ATOM 0 H GLU A 36 -3.004 -1.024 13.986 1.00 40.21 H new ATOM 0 HA GLU A 36 -1.963 -3.373 12.948 1.00 43.22 H new ATOM 0 HB2 GLU A 36 -3.406 -1.144 11.454 1.00 24.13 H new ATOM 0 HB3 GLU A 36 -3.213 -2.791 10.885 1.00 24.13 H new ATOM 0 HG2 GLU A 36 -4.712 -1.924 13.375 1.00 20.25 H new ATOM 0 HG3 GLU A 36 -5.439 -2.394 11.851 1.00 20.25 H new ATOM 538 N ARG A 37 -0.620 -0.596 11.662 1.00 32.21 N ATOM 539 CA ARG A 37 0.466 -0.085 10.830 1.00 63.14 C ATOM 540 C ARG A 37 1.824 -0.605 11.299 1.00 2.41 C ATOM 541 O ARG A 37 2.671 -0.897 10.459 1.00 5.31 O ATOM 542 CB ARG A 37 0.424 1.448 10.807 1.00 20.54 C ATOM 543 CG ARG A 37 1.512 2.031 9.889 1.00 41.51 C ATOM 544 CD ARG A 37 1.386 3.549 9.767 1.00 22.34 C ATOM 545 NE ARG A 37 1.643 4.237 11.042 1.00 43.21 N ATOM 546 CZ ARG A 37 1.409 5.528 11.295 1.00 61.14 C ATOM 547 NH1 ARG A 37 0.823 6.314 10.391 1.00 1.25 N ATOM 548 NH2 ARG A 37 1.767 6.021 12.469 1.00 22.11 N ATOM 0 H ARG A 37 -1.180 0.129 12.110 1.00 32.21 H new ATOM 0 HA ARG A 37 0.327 -0.450 9.812 1.00 63.14 H new ATOM 0 HB2 ARG A 37 -0.557 1.781 10.466 1.00 20.54 H new ATOM 0 HB3 ARG A 37 0.557 1.831 11.819 1.00 20.54 H new ATOM 0 HG2 ARG A 37 2.496 1.777 10.282 1.00 41.51 H new ATOM 0 HG3 ARG A 37 1.437 1.578 8.901 1.00 41.51 H new ATOM 0 HD2 ARG A 37 2.087 3.910 9.015 1.00 22.34 H new ATOM 0 HD3 ARG A 37 0.385 3.801 9.417 1.00 22.34 H new ATOM 0 HE ARG A 37 2.035 3.679 11.800 1.00 43.21 H new ATOM 0 HH11 ARG A 37 0.545 5.932 9.487 1.00 1.25 H new ATOM 0 HH12 ARG A 37 0.653 7.297 10.604 1.00 1.25 H new ATOM 0 HH21 ARG A 37 2.213 5.418 13.161 1.00 22.11 H new ATOM 0 HH22 ARG A 37 1.598 7.004 12.683 1.00 22.11 H new ATOM 559 N SER A 38 2.039 -0.681 12.612 1.00 54.34 N ATOM 560 CA SER A 38 3.269 -1.199 13.182 1.00 12.35 C ATOM 561 C SER A 38 3.401 -2.677 12.814 1.00 62.13 C ATOM 562 O SER A 38 4.451 -3.117 12.346 1.00 24.14 O ATOM 563 CB SER A 38 3.214 -0.995 14.700 1.00 43.11 C ATOM 564 OG SER A 38 4.480 -1.176 15.308 1.00 44.14 O ATOM 0 H SER A 38 1.357 -0.382 13.309 1.00 54.34 H new ATOM 0 HA SER A 38 4.142 -0.677 12.791 1.00 12.35 H new ATOM 0 HB2 SER A 38 2.848 0.008 14.917 1.00 43.11 H new ATOM 0 HB3 SER A 38 2.500 -1.696 15.134 1.00 43.11 H new ATOM 0 HG SER A 38 4.402 -1.035 16.275 1.00 44.14 H new ATOM 569 N GLN A 39 2.328 -3.447 13.005 1.00 41.03 N ATOM 570 CA GLN A 39 2.343 -4.887 12.810 1.00 75.22 C ATOM 571 C GLN A 39 2.638 -5.238 11.350 1.00 45.43 C ATOM 572 O GLN A 39 3.531 -6.048 11.084 1.00 2.53 O ATOM 573 CB GLN A 39 1.010 -5.477 13.282 1.00 40.21 C ATOM 574 CG GLN A 39 0.745 -5.238 14.781 1.00 11.53 C ATOM 575 CD GLN A 39 0.780 -6.545 15.560 1.00 42.23 C ATOM 576 OE1 GLN A 39 1.854 -7.021 15.931 1.00 53.03 O ATOM 577 NE2 GLN A 39 -0.361 -7.163 15.801 1.00 73.23 N ATOM 0 H GLN A 39 1.423 -3.082 13.301 1.00 41.03 H new ATOM 0 HA GLN A 39 3.144 -5.325 13.406 1.00 75.22 H new ATOM 0 HB2 GLN A 39 0.199 -5.039 12.701 1.00 40.21 H new ATOM 0 HB3 GLN A 39 1.002 -6.549 13.083 1.00 40.21 H new ATOM 0 HG2 GLN A 39 1.493 -4.553 15.181 1.00 11.53 H new ATOM 0 HG3 GLN A 39 -0.226 -4.760 14.910 1.00 11.53 H new ATOM 0 HE21 GLN A 39 -1.240 -6.753 15.486 1.00 73.23 H new ATOM 0 HE22 GLN A 39 -0.364 -8.051 16.303 1.00 73.23 H new ATOM 584 N ILE A 40 1.935 -4.589 10.421 1.00 0.42 N ATOM 585 CA ILE A 40 2.111 -4.751 8.987 1.00 31.53 C ATOM 586 C ILE A 40 3.535 -4.351 8.591 1.00 44.11 C ATOM 587 O ILE A 40 4.176 -5.056 7.808 1.00 0.51 O ATOM 588 CB ILE A 40 1.046 -3.914 8.245 1.00 54.24 C ATOM 589 CG1 ILE A 40 -0.392 -4.407 8.529 1.00 4.31 C ATOM 590 CG2 ILE A 40 1.297 -3.943 6.729 1.00 44.13 C ATOM 591 CD1 ILE A 40 -1.442 -3.315 8.302 1.00 32.55 C ATOM 0 H ILE A 40 1.206 -3.916 10.659 1.00 0.42 H new ATOM 0 HA ILE A 40 1.975 -5.795 8.705 1.00 31.53 H new ATOM 0 HB ILE A 40 1.135 -2.894 8.619 1.00 54.24 H new ATOM 0 HG12 ILE A 40 -0.614 -5.259 7.887 1.00 4.31 H new ATOM 0 HG13 ILE A 40 -0.455 -4.759 9.559 1.00 4.31 H new ATOM 0 HG21 ILE A 40 0.537 -3.348 6.223 1.00 44.13 H new ATOM 0 HG22 ILE A 40 2.283 -3.530 6.515 1.00 44.13 H new ATOM 0 HG23 ILE A 40 1.250 -4.972 6.372 1.00 44.13 H new ATOM 0 HD11 ILE A 40 -2.434 -3.714 8.515 1.00 32.55 H new ATOM 0 HD12 ILE A 40 -1.240 -2.473 8.963 1.00 32.55 H new ATOM 0 HD13 ILE A 40 -1.401 -2.981 7.265 1.00 32.55 H new ATOM 602 N ALA A 41 4.048 -3.236 9.131 1.00 53.55 N ATOM 603 CA ALA A 41 5.409 -2.807 8.858 1.00 24.11 C ATOM 604 C ALA A 41 6.386 -3.927 9.224 1.00 34.33 C ATOM 605 O ALA A 41 7.224 -4.298 8.403 1.00 73.44 O ATOM 606 CB ALA A 41 5.742 -1.500 9.589 1.00 43.23 C ATOM 0 H ALA A 41 3.532 -2.620 9.759 1.00 53.55 H new ATOM 0 HA ALA A 41 5.505 -2.601 7.792 1.00 24.11 H new ATOM 0 HB1 ALA A 41 6.767 -1.208 9.363 1.00 43.23 H new ATOM 0 HB2 ALA A 41 5.060 -0.716 9.261 1.00 43.23 H new ATOM 0 HB3 ALA A 41 5.635 -1.647 10.664 1.00 43.23 H new ATOM 612 N HIS A 42 6.250 -4.489 10.426 1.00 14.44 N ATOM 613 CA HIS A 42 7.126 -5.543 10.918 1.00 33.21 C ATOM 614 C HIS A 42 7.029 -6.812 10.070 1.00 20.20 C ATOM 615 O HIS A 42 8.069 -7.421 9.815 1.00 51.13 O ATOM 616 CB HIS A 42 6.839 -5.838 12.395 1.00 12.13 C ATOM 617 CG HIS A 42 7.397 -4.804 13.342 1.00 12.24 C ATOM 618 ND1 HIS A 42 8.013 -5.074 14.541 1.00 0.51 N ATOM 619 CD2 HIS A 42 7.447 -3.449 13.153 1.00 20.40 C ATOM 620 CE1 HIS A 42 8.441 -3.913 15.054 1.00 15.00 C ATOM 621 NE2 HIS A 42 8.102 -2.889 14.253 1.00 0.33 N ATOM 0 H HIS A 42 5.522 -4.220 11.088 1.00 14.44 H new ATOM 0 HA HIS A 42 8.152 -5.184 10.833 1.00 33.21 H new ATOM 0 HB2 HIS A 42 5.761 -5.905 12.540 1.00 12.13 H new ATOM 0 HB3 HIS A 42 7.256 -6.812 12.649 1.00 12.13 H new ATOM 0 HD2 HIS A 42 7.051 -2.909 12.305 1.00 20.40 H new ATOM 0 HE1 HIS A 42 8.983 -3.814 15.983 1.00 15.00 H new ATOM 0 HE2 HIS A 42 8.286 -1.899 14.416 1.00 0.33 H new ATOM 628 N ALA A 43 5.840 -7.194 9.585 1.00 1.32 N ATOM 629 CA ALA A 43 5.685 -8.339 8.689 1.00 72.52 C ATOM 630 C ALA A 43 6.546 -8.156 7.433 1.00 43.21 C ATOM 631 O ALA A 43 7.276 -9.064 7.017 1.00 11.22 O ATOM 632 CB ALA A 43 4.213 -8.515 8.288 1.00 13.11 C ATOM 0 H ALA A 43 4.965 -6.718 9.804 1.00 1.32 H new ATOM 0 HA ALA A 43 6.015 -9.232 9.219 1.00 72.52 H new ATOM 0 HB1 ALA A 43 4.118 -9.372 7.621 1.00 13.11 H new ATOM 0 HB2 ALA A 43 3.610 -8.681 9.181 1.00 13.11 H new ATOM 0 HB3 ALA A 43 3.865 -7.617 7.777 1.00 13.11 H new ATOM 638 N LEU A 44 6.460 -6.975 6.821 1.00 52.45 N ATOM 639 CA LEU A 44 7.028 -6.692 5.508 1.00 71.12 C ATOM 640 C LEU A 44 8.415 -6.051 5.575 1.00 32.51 C ATOM 641 O LEU A 44 8.903 -5.563 4.553 1.00 43.03 O ATOM 642 CB LEU A 44 6.082 -5.777 4.724 1.00 11.14 C ATOM 643 CG LEU A 44 4.651 -6.298 4.517 1.00 60.42 C ATOM 644 CD1 LEU A 44 3.932 -5.262 3.655 1.00 43.02 C ATOM 645 CD2 LEU A 44 4.611 -7.667 3.829 1.00 62.24 C ATOM 0 H LEU A 44 5.983 -6.174 7.235 1.00 52.45 H new ATOM 0 HA LEU A 44 7.145 -7.651 5.004 1.00 71.12 H new ATOM 0 HB2 LEU A 44 6.026 -4.819 5.240 1.00 11.14 H new ATOM 0 HB3 LEU A 44 6.522 -5.587 3.745 1.00 11.14 H new ATOM 0 HG LEU A 44 4.172 -6.435 5.486 1.00 60.42 H new ATOM 0 HD11 LEU A 44 2.906 -5.585 3.477 1.00 43.02 H new ATOM 0 HD12 LEU A 44 3.926 -4.301 4.170 1.00 43.02 H new ATOM 0 HD13 LEU A 44 4.450 -5.159 2.702 1.00 43.02 H new ATOM 0 HD21 LEU A 44 3.575 -7.984 3.709 1.00 62.24 H new ATOM 0 HD22 LEU A 44 5.084 -7.596 2.850 1.00 62.24 H new ATOM 0 HD23 LEU A 44 5.146 -8.396 4.438 1.00 62.24 H new ATOM 656 N LYS A 45 9.050 -6.003 6.750 1.00 42.11 N ATOM 657 CA LYS A 45 10.323 -5.309 6.982 1.00 13.30 C ATOM 658 C LYS A 45 10.244 -3.804 6.700 1.00 15.13 C ATOM 659 O LYS A 45 11.274 -3.144 6.565 1.00 62.13 O ATOM 660 CB LYS A 45 11.449 -5.971 6.159 1.00 4.22 C ATOM 661 CG LYS A 45 12.836 -5.795 6.798 1.00 23.14 C ATOM 662 CD LYS A 45 13.082 -6.670 8.039 1.00 4.20 C ATOM 663 CE LYS A 45 13.489 -8.117 7.715 1.00 62.43 C ATOM 664 NZ LYS A 45 12.375 -8.955 7.222 1.00 31.10 N ATOM 0 H LYS A 45 8.685 -6.456 7.588 1.00 42.11 H new ATOM 0 HA LYS A 45 10.552 -5.406 8.043 1.00 13.30 H new ATOM 0 HB2 LYS A 45 11.236 -7.035 6.050 1.00 4.22 H new ATOM 0 HB3 LYS A 45 11.459 -5.544 5.156 1.00 4.22 H new ATOM 0 HG2 LYS A 45 13.597 -6.022 6.052 1.00 23.14 H new ATOM 0 HG3 LYS A 45 12.964 -4.749 7.075 1.00 23.14 H new ATOM 0 HD2 LYS A 45 13.863 -6.211 8.645 1.00 4.20 H new ATOM 0 HD3 LYS A 45 12.176 -6.686 8.645 1.00 4.20 H new ATOM 0 HE2 LYS A 45 14.280 -8.103 6.965 1.00 62.43 H new ATOM 0 HE3 LYS A 45 13.908 -8.576 8.611 1.00 62.43 H new ATOM 0 HZ1 LYS A 45 12.538 -9.945 7.496 1.00 31.10 H new ATOM 0 HZ2 LYS A 45 11.481 -8.623 7.637 1.00 31.10 H new ATOM 0 HZ3 LYS A 45 12.322 -8.887 6.186 1.00 31.10 H new ATOM 674 N LEU A 46 9.054 -3.234 6.543 1.00 63.31 N ATOM 675 CA LEU A 46 8.925 -1.804 6.358 1.00 13.42 C ATOM 676 C LEU A 46 9.132 -1.118 7.711 1.00 43.43 C ATOM 677 O LEU A 46 9.330 -1.758 8.745 1.00 32.51 O ATOM 678 CB LEU A 46 7.553 -1.484 5.720 1.00 74.25 C ATOM 679 CG LEU A 46 7.496 -1.846 4.225 1.00 34.11 C ATOM 680 CD1 LEU A 46 6.062 -2.044 3.731 1.00 53.53 C ATOM 681 CD2 LEU A 46 8.143 -0.760 3.361 1.00 53.31 C ATOM 0 H LEU A 46 8.171 -3.744 6.541 1.00 63.31 H new ATOM 0 HA LEU A 46 9.683 -1.423 5.673 1.00 13.42 H new ATOM 0 HB2 LEU A 46 6.773 -2.029 6.252 1.00 74.25 H new ATOM 0 HB3 LEU A 46 7.339 -0.422 5.841 1.00 74.25 H new ATOM 0 HG LEU A 46 8.045 -2.783 4.128 1.00 34.11 H new ATOM 0 HD11 LEU A 46 6.074 -2.298 2.671 1.00 53.53 H new ATOM 0 HD12 LEU A 46 5.592 -2.852 4.292 1.00 53.53 H new ATOM 0 HD13 LEU A 46 5.496 -1.124 3.877 1.00 53.53 H new ATOM 0 HD21 LEU A 46 8.085 -1.048 2.311 1.00 53.31 H new ATOM 0 HD22 LEU A 46 7.617 0.183 3.508 1.00 53.31 H new ATOM 0 HD23 LEU A 46 9.188 -0.641 3.648 1.00 53.31 H new ATOM 692 N SER A 47 9.069 0.206 7.700 1.00 73.34 N ATOM 693 CA SER A 47 8.988 1.056 8.879 1.00 13.40 C ATOM 694 C SER A 47 7.706 1.873 8.737 1.00 44.43 C ATOM 695 O SER A 47 7.222 2.042 7.613 1.00 71.44 O ATOM 696 CB SER A 47 10.235 1.944 8.954 1.00 12.15 C ATOM 697 OG SER A 47 11.400 1.145 9.054 1.00 72.53 O ATOM 0 H SER A 47 9.073 0.740 6.831 1.00 73.34 H new ATOM 0 HA SER A 47 8.956 0.481 9.804 1.00 13.40 H new ATOM 0 HB2 SER A 47 10.294 2.576 8.068 1.00 12.15 H new ATOM 0 HB3 SER A 47 10.166 2.608 9.815 1.00 12.15 H new ATOM 0 HG SER A 47 12.190 1.723 9.099 1.00 72.53 H new ATOM 702 N GLU A 48 7.165 2.421 9.829 1.00 53.05 N ATOM 703 CA GLU A 48 5.840 3.048 9.819 1.00 44.15 C ATOM 704 C GLU A 48 5.733 4.144 8.768 1.00 61.14 C ATOM 705 O GLU A 48 4.670 4.340 8.194 1.00 52.14 O ATOM 706 CB GLU A 48 5.537 3.740 11.145 1.00 4.22 C ATOM 707 CG GLU A 48 5.340 2.828 12.355 1.00 55.54 C ATOM 708 CD GLU A 48 4.914 3.662 13.568 1.00 51.41 C ATOM 709 OE1 GLU A 48 4.686 4.890 13.452 1.00 21.32 O ATOM 710 OE2 GLU A 48 4.648 3.081 14.644 1.00 40.43 O ATOM 0 H GLU A 48 7.628 2.443 10.737 1.00 53.05 H new ATOM 0 HA GLU A 48 5.146 2.233 9.616 1.00 44.15 H new ATOM 0 HB2 GLU A 48 6.352 4.429 11.365 1.00 4.22 H new ATOM 0 HB3 GLU A 48 4.636 4.341 11.019 1.00 4.22 H new ATOM 0 HG2 GLU A 48 4.583 2.075 12.135 1.00 55.54 H new ATOM 0 HG3 GLU A 48 6.265 2.295 12.575 1.00 55.54 H new ATOM 715 N VAL A 49 6.831 4.853 8.528 1.00 13.31 N ATOM 716 CA VAL A 49 6.931 5.999 7.648 1.00 24.23 C ATOM 717 C VAL A 49 6.682 5.524 6.229 1.00 60.31 C ATOM 718 O VAL A 49 5.835 6.084 5.542 1.00 74.44 O ATOM 719 CB VAL A 49 8.308 6.661 7.850 1.00 22.13 C ATOM 720 CG1 VAL A 49 8.680 7.643 6.740 1.00 73.24 C ATOM 721 CG2 VAL A 49 8.283 7.433 9.171 1.00 20.42 C ATOM 0 H VAL A 49 7.722 4.626 8.970 1.00 13.31 H new ATOM 0 HA VAL A 49 6.185 6.762 7.870 1.00 24.23 H new ATOM 0 HB VAL A 49 9.050 5.862 7.844 1.00 22.13 H new ATOM 0 HG11 VAL A 49 9.661 8.071 6.947 1.00 73.24 H new ATOM 0 HG12 VAL A 49 8.707 7.119 5.785 1.00 73.24 H new ATOM 0 HG13 VAL A 49 7.938 8.440 6.696 1.00 73.24 H new ATOM 0 HG21 VAL A 49 9.250 7.909 9.332 1.00 20.42 H new ATOM 0 HG22 VAL A 49 7.505 8.195 9.132 1.00 20.42 H new ATOM 0 HG23 VAL A 49 8.076 6.745 9.991 1.00 20.42 H new ATOM 731 N GLN A 50 7.357 4.459 5.799 1.00 43.12 N ATOM 732 CA GLN A 50 7.167 3.903 4.474 1.00 20.34 C ATOM 733 C GLN A 50 5.696 3.537 4.281 1.00 21.52 C ATOM 734 O GLN A 50 5.119 3.857 3.239 1.00 44.24 O ATOM 735 CB GLN A 50 8.045 2.654 4.317 1.00 74.14 C ATOM 736 CG GLN A 50 9.561 2.910 4.357 1.00 21.52 C ATOM 737 CD GLN A 50 10.110 3.377 3.013 1.00 23.44 C ATOM 738 OE1 GLN A 50 9.423 3.385 1.993 1.00 34.41 O ATOM 739 NE2 GLN A 50 11.366 3.760 2.951 1.00 13.13 N ATOM 0 H GLN A 50 8.048 3.963 6.363 1.00 43.12 H new ATOM 0 HA GLN A 50 7.452 4.638 3.721 1.00 20.34 H new ATOM 0 HB2 GLN A 50 7.791 1.949 5.108 1.00 74.14 H new ATOM 0 HB3 GLN A 50 7.799 2.173 3.370 1.00 74.14 H new ATOM 0 HG2 GLN A 50 9.779 3.661 5.116 1.00 21.52 H new ATOM 0 HG3 GLN A 50 10.073 1.996 4.657 1.00 21.52 H new ATOM 0 HE21 GLN A 50 11.942 3.756 3.792 1.00 13.13 H new ATOM 0 HE22 GLN A 50 11.764 4.061 2.061 1.00 13.13 H new ATOM 746 N VAL A 51 5.085 2.898 5.288 1.00 73.22 N ATOM 747 CA VAL A 51 3.689 2.470 5.189 1.00 11.01 C ATOM 748 C VAL A 51 2.812 3.726 5.108 1.00 33.32 C ATOM 749 O VAL A 51 2.066 3.915 4.151 1.00 25.21 O ATOM 750 CB VAL A 51 3.297 1.513 6.342 1.00 14.05 C ATOM 751 CG1 VAL A 51 1.924 0.870 6.082 1.00 1.12 C ATOM 752 CG2 VAL A 51 4.305 0.367 6.521 1.00 61.54 C ATOM 0 H VAL A 51 5.535 2.669 6.174 1.00 73.22 H new ATOM 0 HA VAL A 51 3.535 1.882 4.284 1.00 11.01 H new ATOM 0 HB VAL A 51 3.278 2.129 7.241 1.00 14.05 H new ATOM 0 HG11 VAL A 51 1.673 0.203 6.906 1.00 1.12 H new ATOM 0 HG12 VAL A 51 1.166 1.650 6.002 1.00 1.12 H new ATOM 0 HG13 VAL A 51 1.959 0.301 5.153 1.00 1.12 H new ATOM 0 HG21 VAL A 51 3.984 -0.275 7.341 1.00 61.54 H new ATOM 0 HG22 VAL A 51 4.358 -0.217 5.602 1.00 61.54 H new ATOM 0 HG23 VAL A 51 5.289 0.779 6.746 1.00 61.54 H new ATOM 762 N LYS A 52 2.944 4.638 6.071 1.00 33.22 N ATOM 763 CA LYS A 52 2.222 5.901 6.162 1.00 55.33 C ATOM 764 C LYS A 52 2.257 6.658 4.840 1.00 54.13 C ATOM 765 O LYS A 52 1.208 7.055 4.346 1.00 13.54 O ATOM 766 CB LYS A 52 2.824 6.717 7.317 1.00 41.12 C ATOM 767 CG LYS A 52 2.198 8.104 7.495 1.00 54.52 C ATOM 768 CD LYS A 52 2.907 8.888 8.617 1.00 23.51 C ATOM 769 CE LYS A 52 3.305 10.267 8.088 1.00 74.53 C ATOM 770 NZ LYS A 52 4.204 10.989 9.013 1.00 15.43 N ATOM 0 H LYS A 52 3.592 4.506 6.848 1.00 33.22 H new ATOM 0 HA LYS A 52 1.168 5.714 6.369 1.00 55.33 H new ATOM 0 HB2 LYS A 52 2.707 6.156 8.244 1.00 41.12 H new ATOM 0 HB3 LYS A 52 3.894 6.832 7.147 1.00 41.12 H new ATOM 0 HG2 LYS A 52 2.264 8.660 6.560 1.00 54.52 H new ATOM 0 HG3 LYS A 52 1.139 8.002 7.731 1.00 54.52 H new ATOM 0 HD2 LYS A 52 2.247 8.992 9.478 1.00 23.51 H new ATOM 0 HD3 LYS A 52 3.790 8.346 8.955 1.00 23.51 H new ATOM 0 HE2 LYS A 52 3.797 10.154 7.122 1.00 74.53 H new ATOM 0 HE3 LYS A 52 2.407 10.862 7.921 1.00 74.53 H new ATOM 0 HZ1 LYS A 52 4.445 11.917 8.610 1.00 15.43 H new ATOM 0 HZ2 LYS A 52 3.727 11.122 9.927 1.00 15.43 H new ATOM 0 HZ3 LYS A 52 5.074 10.437 9.154 1.00 15.43 H new ATOM 780 N ILE A 53 3.438 6.902 4.278 1.00 2.30 N ATOM 781 CA ILE A 53 3.596 7.669 3.051 1.00 54.11 C ATOM 782 C ILE A 53 2.932 6.919 1.888 1.00 63.25 C ATOM 783 O ILE A 53 2.230 7.535 1.085 1.00 40.24 O ATOM 784 CB ILE A 53 5.095 7.956 2.798 1.00 2.34 C ATOM 785 CG1 ILE A 53 5.713 8.810 3.932 1.00 33.42 C ATOM 786 CG2 ILE A 53 5.247 8.730 1.479 1.00 41.01 C ATOM 787 CD1 ILE A 53 7.218 9.049 3.776 1.00 1.02 C ATOM 0 H ILE A 53 4.320 6.568 4.668 1.00 2.30 H new ATOM 0 HA ILE A 53 3.098 8.635 3.142 1.00 54.11 H new ATOM 0 HB ILE A 53 5.614 6.998 2.756 1.00 2.34 H new ATOM 0 HG12 ILE A 53 5.203 9.773 3.968 1.00 33.42 H new ATOM 0 HG13 ILE A 53 5.530 8.317 4.887 1.00 33.42 H new ATOM 0 HG21 ILE A 53 6.302 8.934 1.297 1.00 41.01 H new ATOM 0 HG22 ILE A 53 4.846 8.134 0.659 1.00 41.01 H new ATOM 0 HG23 ILE A 53 4.701 9.671 1.544 1.00 41.01 H new ATOM 0 HD11 ILE A 53 7.578 9.655 4.608 1.00 1.02 H new ATOM 0 HD12 ILE A 53 7.740 8.092 3.771 1.00 1.02 H new ATOM 0 HD13 ILE A 53 7.408 9.571 2.838 1.00 1.02 H new ATOM 798 N TRP A 54 3.128 5.602 1.779 1.00 72.42 N ATOM 799 CA TRP A 54 2.502 4.834 0.709 1.00 0.32 C ATOM 800 C TRP A 54 0.978 4.954 0.783 1.00 62.33 C ATOM 801 O TRP A 54 0.348 5.263 -0.232 1.00 42.33 O ATOM 802 CB TRP A 54 2.949 3.370 0.748 1.00 14.04 C ATOM 803 CG TRP A 54 2.591 2.602 -0.482 1.00 41.34 C ATOM 804 CD1 TRP A 54 3.399 2.352 -1.538 1.00 12.55 C ATOM 805 CD2 TRP A 54 1.329 1.946 -0.785 1.00 51.01 C ATOM 806 NE1 TRP A 54 2.716 1.593 -2.468 1.00 62.24 N ATOM 807 CE2 TRP A 54 1.436 1.297 -2.049 1.00 41.24 C ATOM 808 CE3 TRP A 54 0.109 1.826 -0.095 1.00 52.43 C ATOM 809 CZ2 TRP A 54 0.372 0.566 -2.602 1.00 43.51 C ATOM 810 CZ3 TRP A 54 -0.953 1.080 -0.624 1.00 11.44 C ATOM 811 CH2 TRP A 54 -0.830 0.463 -1.882 1.00 13.22 C ATOM 0 H TRP A 54 3.709 5.054 2.413 1.00 72.42 H new ATOM 0 HA TRP A 54 2.826 5.249 -0.245 1.00 0.32 H new ATOM 0 HB2 TRP A 54 4.029 3.332 0.888 1.00 14.04 H new ATOM 0 HB3 TRP A 54 2.498 2.884 1.613 1.00 14.04 H new ATOM 0 HD1 TRP A 54 4.419 2.693 -1.638 1.00 12.55 H new ATOM 0 HE1 TRP A 54 3.111 1.288 -3.358 1.00 62.24 H new ATOM 0 HE3 TRP A 54 -0.011 2.317 0.859 1.00 52.43 H new ATOM 0 HZ2 TRP A 54 0.476 0.090 -3.566 1.00 43.51 H new ATOM 0 HZ3 TRP A 54 -1.870 0.978 -0.063 1.00 11.44 H new ATOM 0 HH2 TRP A 54 -1.660 -0.090 -2.295 1.00 13.22 H new ATOM 821 N PHE A 55 0.386 4.741 1.964 1.00 20.12 N ATOM 822 CA PHE A 55 -1.056 4.851 2.159 1.00 43.03 C ATOM 823 C PHE A 55 -1.525 6.296 1.972 1.00 3.23 C ATOM 824 O PHE A 55 -2.612 6.491 1.444 1.00 4.33 O ATOM 825 CB PHE A 55 -1.497 4.262 3.511 1.00 63.14 C ATOM 826 CG PHE A 55 -1.642 2.747 3.487 1.00 3.03 C ATOM 827 CD1 PHE A 55 -0.497 1.930 3.432 1.00 53.32 C ATOM 828 CD2 PHE A 55 -2.918 2.138 3.470 1.00 43.41 C ATOM 829 CE1 PHE A 55 -0.611 0.539 3.317 1.00 1.14 C ATOM 830 CE2 PHE A 55 -3.029 0.737 3.353 1.00 31.43 C ATOM 831 CZ PHE A 55 -1.878 -0.051 3.254 1.00 64.45 C ATOM 0 H PHE A 55 0.898 4.488 2.809 1.00 20.12 H new ATOM 0 HA PHE A 55 -1.544 4.251 1.391 1.00 43.03 H new ATOM 0 HB2 PHE A 55 -0.770 4.539 4.275 1.00 63.14 H new ATOM 0 HB3 PHE A 55 -2.449 4.707 3.801 1.00 63.14 H new ATOM 0 HD1 PHE A 55 0.483 2.382 3.479 1.00 53.32 H new ATOM 0 HD2 PHE A 55 -3.808 2.746 3.547 1.00 43.41 H new ATOM 0 HE1 PHE A 55 0.276 -0.076 3.277 1.00 1.14 H new ATOM 0 HE2 PHE A 55 -4.004 0.272 3.340 1.00 31.43 H new ATOM 0 HZ PHE A 55 -1.968 -1.120 3.128 1.00 64.45 H new ATOM 840 N GLN A 56 -0.722 7.308 2.317 1.00 12.33 N ATOM 841 CA GLN A 56 -1.022 8.711 2.040 1.00 43.52 C ATOM 842 C GLN A 56 -1.239 8.912 0.534 1.00 4.40 C ATOM 843 O GLN A 56 -2.258 9.471 0.131 1.00 2.14 O ATOM 844 CB GLN A 56 0.104 9.632 2.565 1.00 64.44 C ATOM 845 CG GLN A 56 -0.081 10.139 4.005 1.00 24.51 C ATOM 846 CD GLN A 56 0.633 11.466 4.235 1.00 23.21 C ATOM 847 OE1 GLN A 56 -0.015 12.501 4.392 1.00 21.50 O ATOM 848 NE2 GLN A 56 1.953 11.454 4.315 1.00 61.11 N ATOM 0 H GLN A 56 0.165 7.171 2.802 1.00 12.33 H new ATOM 0 HA GLN A 56 -1.939 8.982 2.564 1.00 43.52 H new ATOM 0 HB2 GLN A 56 1.049 9.093 2.506 1.00 64.44 H new ATOM 0 HB3 GLN A 56 0.186 10.493 1.902 1.00 64.44 H new ATOM 0 HG2 GLN A 56 -1.144 10.257 4.215 1.00 24.51 H new ATOM 0 HG3 GLN A 56 0.301 9.395 4.704 1.00 24.51 H new ATOM 0 HE21 GLN A 56 2.464 10.582 4.181 1.00 61.11 H new ATOM 0 HE22 GLN A 56 2.460 12.317 4.511 1.00 61.11 H new ATOM 855 N ASN A 57 -0.320 8.425 -0.310 1.00 34.52 N ATOM 856 CA ASN A 57 -0.447 8.574 -1.758 1.00 42.12 C ATOM 857 C ASN A 57 -1.702 7.863 -2.256 1.00 21.24 C ATOM 858 O ASN A 57 -2.463 8.413 -3.055 1.00 44.12 O ATOM 859 CB ASN A 57 0.812 8.026 -2.451 1.00 43.25 C ATOM 860 CG ASN A 57 1.794 9.129 -2.824 1.00 51.22 C ATOM 861 OD1 ASN A 57 1.406 10.197 -3.294 1.00 74.12 O ATOM 862 ND2 ASN A 57 3.074 8.909 -2.593 1.00 42.44 N ATOM 0 H ASN A 57 0.518 7.925 -0.011 1.00 34.52 H new ATOM 0 HA ASN A 57 -0.542 9.632 -2.003 1.00 42.12 H new ATOM 0 HB2 ASN A 57 1.305 7.312 -1.792 1.00 43.25 H new ATOM 0 HB3 ASN A 57 0.521 7.482 -3.350 1.00 43.25 H new ATOM 0 HD21 ASN A 57 3.762 9.632 -2.805 1.00 42.44 H new ATOM 0 HD22 ASN A 57 3.376 8.016 -2.203 1.00 42.44 H new ATOM 868 N ARG A 58 -1.947 6.653 -1.748 1.00 25.21 N ATOM 869 CA ARG A 58 -3.136 5.864 -2.056 1.00 64.25 C ATOM 870 C ARG A 58 -4.417 6.621 -1.702 1.00 63.23 C ATOM 871 O ARG A 58 -5.303 6.741 -2.545 1.00 5.22 O ATOM 872 CB ARG A 58 -3.032 4.493 -1.365 1.00 55.01 C ATOM 873 CG ARG A 58 -3.018 3.318 -2.361 1.00 14.43 C ATOM 874 CD ARG A 58 -1.904 3.340 -3.427 1.00 73.12 C ATOM 875 NE ARG A 58 -0.586 3.711 -2.878 1.00 24.55 N ATOM 876 CZ ARG A 58 0.418 4.300 -3.543 1.00 0.40 C ATOM 877 NH1 ARG A 58 0.406 4.418 -4.862 1.00 31.30 N ATOM 878 NH2 ARG A 58 1.440 4.804 -2.866 1.00 73.11 N ATOM 0 H ARG A 58 -1.311 6.188 -1.100 1.00 25.21 H new ATOM 0 HA ARG A 58 -3.190 5.690 -3.131 1.00 64.25 H new ATOM 0 HB2 ARG A 58 -2.124 4.463 -0.763 1.00 55.01 H new ATOM 0 HB3 ARG A 58 -3.872 4.372 -0.681 1.00 55.01 H new ATOM 0 HG2 ARG A 58 -2.932 2.391 -1.795 1.00 14.43 H new ATOM 0 HG3 ARG A 58 -3.980 3.291 -2.872 1.00 14.43 H new ATOM 0 HD2 ARG A 58 -1.834 2.356 -3.891 1.00 73.12 H new ATOM 0 HD3 ARG A 58 -2.175 4.045 -4.213 1.00 73.12 H new ATOM 0 HE ARG A 58 -0.422 3.498 -1.894 1.00 24.55 H new ATOM 0 HH11 ARG A 58 -0.382 4.056 -5.399 1.00 31.30 H new ATOM 0 HH12 ARG A 58 1.184 4.871 -5.341 1.00 31.30 H new ATOM 0 HH21 ARG A 58 1.458 4.742 -1.848 1.00 73.11 H new ATOM 0 HH22 ARG A 58 2.209 5.254 -3.363 1.00 73.11 H new ATOM 889 N ARG A 59 -4.518 7.189 -0.495 1.00 13.40 N ATOM 890 CA ARG A 59 -5.681 7.972 -0.071 1.00 3.04 C ATOM 891 C ARG A 59 -5.966 9.107 -1.048 1.00 61.22 C ATOM 892 O ARG A 59 -7.133 9.327 -1.379 1.00 73.41 O ATOM 893 CB ARG A 59 -5.492 8.556 1.343 1.00 62.12 C ATOM 894 CG ARG A 59 -5.645 7.531 2.475 1.00 1.10 C ATOM 895 CD ARG A 59 -5.923 8.228 3.816 1.00 3.03 C ATOM 896 NE ARG A 59 -4.757 8.961 4.346 1.00 60.32 N ATOM 897 CZ ARG A 59 -4.034 8.704 5.446 1.00 4.34 C ATOM 898 NH1 ARG A 59 -4.169 7.594 6.163 1.00 62.43 N ATOM 899 NH2 ARG A 59 -3.155 9.610 5.836 1.00 64.32 N ATOM 0 H ARG A 59 -3.791 7.117 0.217 1.00 13.40 H new ATOM 0 HA ARG A 59 -6.529 7.288 -0.056 1.00 3.04 H new ATOM 0 HB2 ARG A 59 -4.502 9.007 1.408 1.00 62.12 H new ATOM 0 HB3 ARG A 59 -6.217 9.356 1.493 1.00 62.12 H new ATOM 0 HG2 ARG A 59 -6.460 6.845 2.242 1.00 1.10 H new ATOM 0 HG3 ARG A 59 -4.737 6.933 2.554 1.00 1.10 H new ATOM 0 HD2 ARG A 59 -6.754 8.922 3.691 1.00 3.03 H new ATOM 0 HD3 ARG A 59 -6.238 7.483 4.547 1.00 3.03 H new ATOM 0 HE ARG A 59 -4.461 9.772 3.803 1.00 60.32 H new ATOM 0 HH11 ARG A 59 -4.849 6.887 5.885 1.00 62.43 H new ATOM 0 HH12 ARG A 59 -3.593 7.449 6.992 1.00 62.43 H new ATOM 0 HH21 ARG A 59 -3.043 10.473 5.305 1.00 64.32 H new ATOM 0 HH22 ARG A 59 -2.589 9.446 6.668 1.00 64.32 H new ATOM 910 N ALA A 60 -4.926 9.807 -1.515 1.00 22.31 N ATOM 911 CA ALA A 60 -5.094 10.955 -2.385 1.00 1.51 C ATOM 912 C ALA A 60 -5.669 10.482 -3.713 1.00 43.54 C ATOM 913 O ALA A 60 -6.715 10.961 -4.153 1.00 5.25 O ATOM 914 CB ALA A 60 -3.753 11.675 -2.567 1.00 12.12 C ATOM 0 H ALA A 60 -3.954 9.588 -1.297 1.00 22.31 H new ATOM 0 HA ALA A 60 -5.787 11.670 -1.943 1.00 1.51 H new ATOM 0 HB1 ALA A 60 -3.888 12.536 -3.222 1.00 12.12 H new ATOM 0 HB2 ALA A 60 -3.386 12.011 -1.597 1.00 12.12 H new ATOM 0 HB3 ALA A 60 -3.030 10.991 -3.012 1.00 12.12 H new ATOM 920 N LYS A 61 -4.999 9.517 -4.349 1.00 72.41 N ATOM 921 CA LYS A 61 -5.425 9.044 -5.657 1.00 1.42 C ATOM 922 C LYS A 61 -6.828 8.442 -5.592 1.00 34.24 C ATOM 923 O LYS A 61 -7.629 8.718 -6.482 1.00 14.21 O ATOM 924 CB LYS A 61 -4.353 8.133 -6.274 1.00 25.51 C ATOM 925 CG LYS A 61 -4.328 6.673 -5.799 1.00 2.54 C ATOM 926 CD LYS A 61 -3.408 5.809 -6.675 1.00 74.43 C ATOM 927 CE LYS A 61 -4.117 5.387 -7.971 1.00 33.14 C ATOM 928 NZ LYS A 61 -4.973 4.202 -7.767 1.00 24.15 N ATOM 0 H LYS A 61 -4.168 9.055 -3.979 1.00 72.41 H new ATOM 0 HA LYS A 61 -5.517 9.885 -6.344 1.00 1.42 H new ATOM 0 HB2 LYS A 61 -4.486 8.136 -7.356 1.00 25.51 H new ATOM 0 HB3 LYS A 61 -3.376 8.573 -6.072 1.00 25.51 H new ATOM 0 HG2 LYS A 61 -3.989 6.632 -4.764 1.00 2.54 H new ATOM 0 HG3 LYS A 61 -5.339 6.266 -5.820 1.00 2.54 H new ATOM 0 HD2 LYS A 61 -2.502 6.366 -6.917 1.00 74.43 H new ATOM 0 HD3 LYS A 61 -3.099 4.923 -6.120 1.00 74.43 H new ATOM 0 HE2 LYS A 61 -4.724 6.214 -8.339 1.00 33.14 H new ATOM 0 HE3 LYS A 61 -3.373 5.171 -8.738 1.00 33.14 H new ATOM 0 HZ1 LYS A 61 -5.434 3.948 -8.664 1.00 24.15 H new ATOM 0 HZ2 LYS A 61 -4.390 3.405 -7.440 1.00 24.15 H new ATOM 0 HZ3 LYS A 61 -5.699 4.417 -7.053 1.00 24.15 H new ATOM 938 N TRP A 62 -7.154 7.711 -4.518 1.00 5.53 N ATOM 939 CA TRP A 62 -8.457 7.096 -4.278 1.00 14.53 C ATOM 940 C TRP A 62 -9.576 8.123 -4.389 1.00 13.54 C ATOM 941 O TRP A 62 -10.584 7.869 -5.052 1.00 13.02 O ATOM 942 CB TRP A 62 -8.480 6.444 -2.886 1.00 53.53 C ATOM 943 CG TRP A 62 -9.796 5.907 -2.413 1.00 12.30 C ATOM 944 CD1 TRP A 62 -10.543 4.986 -3.057 1.00 5.51 C ATOM 945 CD2 TRP A 62 -10.542 6.248 -1.201 1.00 4.31 C ATOM 946 NE1 TRP A 62 -11.661 4.694 -2.310 1.00 34.13 N ATOM 947 CE2 TRP A 62 -11.721 5.447 -1.159 1.00 64.33 C ATOM 948 CE3 TRP A 62 -10.344 7.147 -0.128 1.00 4.11 C ATOM 949 CZ2 TRP A 62 -12.639 5.516 -0.103 1.00 13.05 C ATOM 950 CZ3 TRP A 62 -11.266 7.234 0.934 1.00 11.03 C ATOM 951 CH2 TRP A 62 -12.409 6.414 0.950 1.00 53.41 C ATOM 0 H TRP A 62 -6.489 7.527 -3.767 1.00 5.53 H new ATOM 0 HA TRP A 62 -8.619 6.332 -5.038 1.00 14.53 H new ATOM 0 HB2 TRP A 62 -7.758 5.627 -2.882 1.00 53.53 H new ATOM 0 HB3 TRP A 62 -8.133 7.180 -2.161 1.00 53.53 H new ATOM 0 HD1 TRP A 62 -10.300 4.545 -4.013 1.00 5.51 H new ATOM 0 HE1 TRP A 62 -12.362 4.002 -2.577 1.00 34.13 H new ATOM 0 HE3 TRP A 62 -9.469 7.780 -0.122 1.00 4.11 H new ATOM 0 HZ2 TRP A 62 -13.515 4.884 -0.100 1.00 13.05 H new ATOM 0 HZ3 TRP A 62 -11.094 7.933 1.739 1.00 11.03 H new ATOM 0 HH2 TRP A 62 -13.108 6.476 1.771 1.00 53.41 H new ATOM 961 N LYS A 63 -9.417 9.289 -3.754 1.00 40.32 N ATOM 962 CA LYS A 63 -10.451 10.317 -3.753 1.00 44.31 C ATOM 963 C LYS A 63 -10.832 10.723 -5.180 1.00 23.34 C ATOM 964 O LYS A 63 -12.021 10.852 -5.451 1.00 44.03 O ATOM 965 CB LYS A 63 -10.007 11.518 -2.905 1.00 74.32 C ATOM 966 CG LYS A 63 -10.000 11.243 -1.385 1.00 44.43 C ATOM 967 CD LYS A 63 -11.238 11.855 -0.705 1.00 25.42 C ATOM 968 CE LYS A 63 -11.366 11.537 0.793 1.00 22.21 C ATOM 969 NZ LYS A 63 -10.350 12.223 1.621 1.00 75.35 N ATOM 0 H LYS A 63 -8.577 9.540 -3.233 1.00 40.32 H new ATOM 0 HA LYS A 63 -11.351 9.906 -3.296 1.00 44.31 H new ATOM 0 HB2 LYS A 63 -9.006 11.818 -3.214 1.00 74.32 H new ATOM 0 HB3 LYS A 63 -10.670 12.359 -3.109 1.00 74.32 H new ATOM 0 HG2 LYS A 63 -9.978 10.168 -1.207 1.00 44.43 H new ATOM 0 HG3 LYS A 63 -9.095 11.658 -0.941 1.00 44.43 H new ATOM 0 HD2 LYS A 63 -11.209 12.937 -0.832 1.00 25.42 H new ATOM 0 HD3 LYS A 63 -12.132 11.498 -1.217 1.00 25.42 H new ATOM 0 HE2 LYS A 63 -12.360 11.825 1.136 1.00 22.21 H new ATOM 0 HE3 LYS A 63 -11.278 10.460 0.939 1.00 22.21 H new ATOM 0 HZ1 LYS A 63 -10.488 11.969 2.620 1.00 75.35 H new ATOM 0 HZ2 LYS A 63 -9.399 11.930 1.317 1.00 75.35 H new ATOM 0 HZ3 LYS A 63 -10.448 13.252 1.508 1.00 75.35 H new