USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=9 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= 0.312 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0285 USER MOD Single : A 18 GLN : amide:sc= 0.887 K(o=0.89,f=-1.2) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.301 X(o=-0.3,f=-0.19) 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+ 169:sc= 0.629 (180deg=0.6) 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= 0.00905 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0.948 K(o=0.95,f=0) USER MOD Single : A 42 HIS : no HD1:sc= -0.0823 X(o=-0.082,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) 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=-0.00253 X(o=-0.0025,f=-0.14) 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 11.086 -1.975 -6.191 1.00 64.23 N ATOM 173 CA ALA A 13 10.066 -1.452 -5.298 1.00 61.51 C ATOM 174 C ALA A 13 9.616 -2.458 -4.234 1.00 21.35 C ATOM 175 O ALA A 13 10.123 -2.411 -3.108 1.00 31.32 O ATOM 176 CB ALA A 13 8.907 -0.839 -6.085 1.00 42.02 C ATOM 0 HA ALA A 13 10.525 -0.644 -4.728 1.00 61.51 H new ATOM 0 HB1 ALA A 13 8.159 -0.456 -5.391 1.00 42.02 H new ATOM 0 HB2 ALA A 13 9.279 -0.023 -6.705 1.00 42.02 H new ATOM 0 HB3 ALA A 13 8.456 -1.601 -6.721 1.00 42.02 H new ATOM 182 N PHE A 14 8.676 -3.338 -4.573 1.00 25.44 N ATOM 183 CA PHE A 14 7.918 -4.227 -3.691 1.00 72.11 C ATOM 184 C PHE A 14 7.845 -5.641 -4.291 1.00 72.14 C ATOM 185 O PHE A 14 8.117 -5.808 -5.485 1.00 42.02 O ATOM 186 CB PHE A 14 6.493 -3.685 -3.510 1.00 41.13 C ATOM 187 CG PHE A 14 6.398 -2.291 -2.914 1.00 43.43 C ATOM 188 CD1 PHE A 14 6.435 -1.176 -3.760 1.00 3.42 C ATOM 189 CD2 PHE A 14 6.242 -2.102 -1.532 1.00 63.32 C ATOM 190 CE1 PHE A 14 6.334 0.127 -3.243 1.00 54.12 C ATOM 191 CE2 PHE A 14 6.093 -0.808 -1.005 1.00 11.15 C ATOM 192 CZ PHE A 14 6.147 0.306 -1.860 1.00 33.43 C ATOM 0 H PHE A 14 8.402 -3.458 -5.548 1.00 25.44 H new ATOM 0 HA PHE A 14 8.423 -4.272 -2.726 1.00 72.11 H new ATOM 0 HB2 PHE A 14 5.998 -3.681 -4.481 1.00 41.13 H new ATOM 0 HB3 PHE A 14 5.939 -4.373 -2.872 1.00 41.13 H new ATOM 0 HD1 PHE A 14 6.543 -1.319 -4.825 1.00 3.42 H new ATOM 0 HD2 PHE A 14 6.236 -2.956 -0.870 1.00 63.32 H new ATOM 0 HE1 PHE A 14 6.399 0.982 -3.900 1.00 54.12 H new ATOM 0 HE2 PHE A 14 5.937 -0.670 0.055 1.00 11.15 H new ATOM 0 HZ PHE A 14 6.045 1.302 -1.455 1.00 33.43 H new ATOM 201 N THR A 15 7.438 -6.625 -3.486 1.00 72.14 N ATOM 202 CA THR A 15 7.350 -8.022 -3.901 1.00 55.42 C ATOM 203 C THR A 15 5.894 -8.355 -4.214 1.00 71.33 C ATOM 204 O THR A 15 5.016 -7.515 -4.007 1.00 41.42 O ATOM 205 CB THR A 15 8.002 -8.945 -2.845 1.00 24.53 C ATOM 206 OG1 THR A 15 7.071 -9.290 -1.841 1.00 0.05 O ATOM 207 CG2 THR A 15 9.175 -8.305 -2.104 1.00 71.43 C ATOM 0 H THR A 15 7.158 -6.470 -2.518 1.00 72.14 H new ATOM 0 HA THR A 15 7.917 -8.192 -4.816 1.00 55.42 H new ATOM 0 HB THR A 15 8.351 -9.805 -3.417 1.00 24.53 H new ATOM 0 HG1 THR A 15 7.501 -9.875 -1.183 1.00 0.05 H new ATOM 0 HG21 THR A 15 9.579 -9.014 -1.381 1.00 71.43 H new ATOM 0 HG22 THR A 15 9.952 -8.033 -2.818 1.00 71.43 H new ATOM 0 HG23 THR A 15 8.832 -7.411 -1.583 1.00 71.43 H new ATOM 215 N SER A 16 5.611 -9.561 -4.707 1.00 53.44 N ATOM 216 CA SER A 16 4.242 -9.991 -4.940 1.00 34.41 C ATOM 217 C SER A 16 3.477 -10.017 -3.627 1.00 31.52 C ATOM 218 O SER A 16 2.391 -9.458 -3.555 1.00 0.45 O ATOM 219 CB SER A 16 4.205 -11.380 -5.587 1.00 2.31 C ATOM 220 OG SER A 16 5.296 -11.570 -6.465 1.00 52.44 O ATOM 0 H SER A 16 6.317 -10.255 -4.952 1.00 53.44 H new ATOM 0 HA SER A 16 3.773 -9.281 -5.621 1.00 34.41 H new ATOM 0 HB2 SER A 16 4.223 -12.145 -4.811 1.00 2.31 H new ATOM 0 HB3 SER A 16 3.270 -11.503 -6.134 1.00 2.31 H new ATOM 0 HG SER A 16 5.246 -12.465 -6.861 1.00 52.44 H new ATOM 225 N GLU A 17 4.072 -10.630 -2.605 1.00 74.22 N ATOM 226 CA GLU A 17 3.519 -10.744 -1.268 1.00 11.44 C ATOM 227 C GLU A 17 3.269 -9.351 -0.698 1.00 21.15 C ATOM 228 O GLU A 17 2.154 -9.044 -0.295 1.00 12.15 O ATOM 229 CB GLU A 17 4.532 -11.506 -0.411 1.00 2.22 C ATOM 230 CG GLU A 17 4.578 -13.005 -0.730 1.00 22.24 C ATOM 231 CD GLU A 17 5.899 -13.621 -0.266 1.00 51.01 C ATOM 232 OE1 GLU A 17 6.037 -13.938 0.942 1.00 64.30 O ATOM 233 OE2 GLU A 17 6.819 -13.773 -1.100 1.00 55.00 O ATOM 0 H GLU A 17 4.985 -11.075 -2.695 1.00 74.22 H new ATOM 0 HA GLU A 17 2.569 -11.278 -1.281 1.00 11.44 H new ATOM 0 HB2 GLU A 17 5.523 -11.077 -0.562 1.00 2.22 H new ATOM 0 HB3 GLU A 17 4.283 -11.371 0.642 1.00 2.22 H new ATOM 0 HG2 GLU A 17 3.745 -13.511 -0.242 1.00 22.24 H new ATOM 0 HG3 GLU A 17 4.458 -13.157 -1.803 1.00 22.24 H new ATOM 238 N GLN A 18 4.299 -8.499 -0.692 1.00 40.01 N ATOM 239 CA GLN A 18 4.198 -7.183 -0.082 1.00 13.41 C ATOM 240 C GLN A 18 3.163 -6.306 -0.792 1.00 21.12 C ATOM 241 O GLN A 18 2.552 -5.470 -0.142 1.00 23.23 O ATOM 242 CB GLN A 18 5.575 -6.507 -0.019 1.00 12.42 C ATOM 243 CG GLN A 18 6.495 -7.200 1.001 1.00 22.33 C ATOM 244 CD GLN A 18 7.863 -6.533 1.149 1.00 44.43 C ATOM 245 OE1 GLN A 18 8.338 -5.824 0.261 1.00 0.24 O ATOM 246 NE2 GLN A 18 8.544 -6.748 2.266 1.00 74.52 N ATOM 0 H GLN A 18 5.209 -8.703 -1.104 1.00 40.01 H new ATOM 0 HA GLN A 18 3.845 -7.314 0.941 1.00 13.41 H new ATOM 0 HB2 GLN A 18 6.039 -6.531 -1.005 1.00 12.42 H new ATOM 0 HB3 GLN A 18 5.455 -5.458 0.251 1.00 12.42 H new ATOM 0 HG2 GLN A 18 6.000 -7.214 1.972 1.00 22.33 H new ATOM 0 HG3 GLN A 18 6.638 -8.238 0.701 1.00 22.33 H new ATOM 0 HE21 GLN A 18 8.148 -7.336 3.000 1.00 74.52 H new ATOM 0 HE22 GLN A 18 9.464 -6.326 2.392 1.00 74.52 H new ATOM 253 N LEU A 19 2.954 -6.472 -2.101 1.00 15.12 N ATOM 254 CA LEU A 19 1.920 -5.741 -2.831 1.00 75.22 C ATOM 255 C LEU A 19 0.536 -6.310 -2.546 1.00 44.33 C ATOM 256 O LEU A 19 -0.410 -5.547 -2.373 1.00 31.44 O ATOM 257 CB LEU A 19 2.193 -5.809 -4.341 1.00 2.02 C ATOM 258 CG LEU A 19 3.328 -4.876 -4.775 1.00 63.30 C ATOM 259 CD1 LEU A 19 3.754 -5.189 -6.206 1.00 24.52 C ATOM 260 CD2 LEU A 19 2.937 -3.396 -4.703 1.00 12.22 C ATOM 0 H LEU A 19 3.495 -7.114 -2.680 1.00 15.12 H new ATOM 0 HA LEU A 19 1.946 -4.704 -2.496 1.00 75.22 H new ATOM 0 HB2 LEU A 19 2.444 -6.833 -4.616 1.00 2.02 H new ATOM 0 HB3 LEU A 19 1.284 -5.547 -4.883 1.00 2.02 H new ATOM 0 HG LEU A 19 4.149 -5.050 -4.079 1.00 63.30 H new ATOM 0 HD11 LEU A 19 4.561 -4.518 -6.500 1.00 24.52 H new ATOM 0 HD12 LEU A 19 4.100 -6.221 -6.265 1.00 24.52 H new ATOM 0 HD13 LEU A 19 2.906 -5.052 -6.876 1.00 24.52 H new ATOM 0 HD21 LEU A 19 3.779 -2.781 -5.022 1.00 12.22 H new ATOM 0 HD22 LEU A 19 2.085 -3.212 -5.358 1.00 12.22 H new ATOM 0 HD23 LEU A 19 2.668 -3.140 -3.678 1.00 12.22 H new ATOM 271 N LEU A 20 0.413 -7.637 -2.563 1.00 0.45 N ATOM 272 CA LEU A 20 -0.847 -8.348 -2.418 1.00 4.43 C ATOM 273 C LEU A 20 -1.418 -8.108 -1.017 1.00 55.00 C ATOM 274 O LEU A 20 -2.627 -7.939 -0.870 1.00 73.54 O ATOM 275 CB LEU A 20 -0.577 -9.829 -2.746 1.00 62.30 C ATOM 276 CG LEU A 20 -1.756 -10.812 -2.705 1.00 43.32 C ATOM 277 CD1 LEU A 20 -2.087 -11.260 -1.281 1.00 62.42 C ATOM 278 CD2 LEU A 20 -2.995 -10.315 -3.460 1.00 63.10 C ATOM 0 H LEU A 20 1.212 -8.260 -2.682 1.00 0.45 H new ATOM 0 HA LEU A 20 -1.612 -7.987 -3.106 1.00 4.43 H new ATOM 0 HB2 LEU A 20 -0.142 -9.874 -3.744 1.00 62.30 H new ATOM 0 HB3 LEU A 20 0.181 -10.190 -2.051 1.00 62.30 H new ATOM 0 HG LEU A 20 -1.418 -11.695 -3.247 1.00 43.32 H new ATOM 0 HD11 LEU A 20 -2.927 -11.954 -1.304 1.00 62.42 H new ATOM 0 HD12 LEU A 20 -1.219 -11.755 -0.844 1.00 62.42 H new ATOM 0 HD13 LEU A 20 -2.351 -10.391 -0.678 1.00 62.42 H new ATOM 0 HD21 LEU A 20 -3.788 -11.060 -3.389 1.00 63.10 H new ATOM 0 HD22 LEU A 20 -3.337 -9.378 -3.021 1.00 63.10 H new ATOM 0 HD23 LEU A 20 -2.742 -10.154 -4.508 1.00 63.10 H new ATOM 289 N GLU A 21 -0.568 -8.069 0.005 1.00 1.34 N ATOM 290 CA GLU A 21 -0.965 -7.767 1.374 1.00 12.44 C ATOM 291 C GLU A 21 -1.384 -6.300 1.509 1.00 60.33 C ATOM 292 O GLU A 21 -2.287 -5.979 2.275 1.00 3.03 O ATOM 293 CB GLU A 21 0.200 -8.109 2.318 1.00 71.10 C ATOM 294 CG GLU A 21 0.293 -9.631 2.547 1.00 12.01 C ATOM 295 CD GLU A 21 -0.802 -10.120 3.500 1.00 75.10 C ATOM 296 OE1 GLU A 21 -1.914 -10.458 3.027 1.00 72.14 O ATOM 297 OE2 GLU A 21 -0.586 -10.118 4.738 1.00 54.12 O ATOM 0 H GLU A 21 0.431 -8.249 -0.098 1.00 1.34 H new ATOM 0 HA GLU A 21 -1.830 -8.371 1.646 1.00 12.44 H new ATOM 0 HB2 GLU A 21 1.136 -7.743 1.895 1.00 71.10 H new ATOM 0 HB3 GLU A 21 0.061 -7.601 3.272 1.00 71.10 H new ATOM 0 HG2 GLU A 21 0.205 -10.150 1.593 1.00 12.01 H new ATOM 0 HG3 GLU A 21 1.272 -9.880 2.957 1.00 12.01 H new ATOM 302 N LEU A 22 -0.787 -5.397 0.732 1.00 73.50 N ATOM 303 CA LEU A 22 -1.026 -3.962 0.838 1.00 31.54 C ATOM 304 C LEU A 22 -2.409 -3.596 0.312 1.00 1.24 C ATOM 305 O LEU A 22 -3.078 -2.735 0.897 1.00 23.35 O ATOM 306 CB LEU A 22 0.088 -3.217 0.083 1.00 75.23 C ATOM 307 CG LEU A 22 1.118 -2.482 0.975 1.00 20.24 C ATOM 308 CD1 LEU A 22 1.565 -3.214 2.250 1.00 12.45 C ATOM 309 CD2 LEU A 22 2.381 -2.135 0.174 1.00 15.25 C ATOM 0 H LEU A 22 -0.117 -5.646 0.004 1.00 73.50 H new ATOM 0 HA LEU A 22 -1.004 -3.663 1.886 1.00 31.54 H new ATOM 0 HB2 LEU A 22 0.620 -3.933 -0.543 1.00 75.23 H new ATOM 0 HB3 LEU A 22 -0.373 -2.490 -0.585 1.00 75.23 H new ATOM 0 HG LEU A 22 0.571 -1.598 1.302 1.00 20.24 H new ATOM 0 HD11 LEU A 22 2.286 -2.599 2.789 1.00 12.45 H new ATOM 0 HD12 LEU A 22 0.699 -3.399 2.886 1.00 12.45 H new ATOM 0 HD13 LEU A 22 2.028 -4.164 1.981 1.00 12.45 H new ATOM 0 HD21 LEU A 22 3.091 -1.619 0.820 1.00 15.25 H new ATOM 0 HD22 LEU A 22 2.834 -3.051 -0.205 1.00 15.25 H new ATOM 0 HD23 LEU A 22 2.115 -1.488 -0.662 1.00 15.25 H new ATOM 320 N GLU A 23 -2.859 -4.237 -0.770 1.00 74.42 N ATOM 321 CA GLU A 23 -4.223 -4.083 -1.224 1.00 53.10 C ATOM 322 C GLU A 23 -5.208 -4.812 -0.301 1.00 71.24 C ATOM 323 O GLU A 23 -6.322 -4.319 -0.107 1.00 51.22 O ATOM 324 CB GLU A 23 -4.367 -4.509 -2.685 1.00 1.41 C ATOM 325 CG GLU A 23 -3.859 -5.905 -3.033 1.00 43.32 C ATOM 326 CD GLU A 23 -4.530 -6.438 -4.304 1.00 72.54 C ATOM 327 OE1 GLU A 23 -4.043 -6.136 -5.416 1.00 51.40 O ATOM 328 OE2 GLU A 23 -5.594 -7.104 -4.221 1.00 0.44 O ATOM 0 H GLU A 23 -2.291 -4.864 -1.340 1.00 74.42 H new ATOM 0 HA GLU A 23 -4.478 -3.024 -1.175 1.00 53.10 H new ATOM 0 HB2 GLU A 23 -5.421 -4.450 -2.957 1.00 1.41 H new ATOM 0 HB3 GLU A 23 -3.837 -3.787 -3.306 1.00 1.41 H new ATOM 0 HG2 GLU A 23 -2.778 -5.877 -3.173 1.00 43.32 H new ATOM 0 HG3 GLU A 23 -4.055 -6.584 -2.203 1.00 43.32 H new ATOM 333 N LYS A 24 -4.812 -5.932 0.320 1.00 20.22 N ATOM 334 CA LYS A 24 -5.625 -6.613 1.337 1.00 3.04 C ATOM 335 C LYS A 24 -5.911 -5.643 2.473 1.00 35.52 C ATOM 336 O LYS A 24 -7.063 -5.447 2.854 1.00 75.51 O ATOM 337 CB LYS A 24 -4.897 -7.847 1.911 1.00 33.43 C ATOM 338 CG LYS A 24 -5.657 -9.174 1.762 1.00 63.50 C ATOM 339 CD LYS A 24 -5.072 -10.060 0.659 1.00 63.42 C ATOM 340 CE LYS A 24 -5.319 -9.524 -0.756 1.00 40.13 C ATOM 341 NZ LYS A 24 -6.586 -10.017 -1.332 1.00 12.33 N ATOM 0 H LYS A 24 -3.921 -6.391 0.132 1.00 20.22 H new ATOM 0 HA LYS A 24 -6.550 -6.946 0.866 1.00 3.04 H new ATOM 0 HB2 LYS A 24 -3.930 -7.942 1.418 1.00 33.43 H new ATOM 0 HB3 LYS A 24 -4.700 -7.675 2.969 1.00 33.43 H new ATOM 0 HG2 LYS A 24 -5.631 -9.713 2.709 1.00 63.50 H new ATOM 0 HG3 LYS A 24 -6.704 -8.967 1.541 1.00 63.50 H new ATOM 0 HD2 LYS A 24 -3.998 -10.162 0.818 1.00 63.42 H new ATOM 0 HD3 LYS A 24 -5.502 -11.058 0.740 1.00 63.42 H new ATOM 0 HE2 LYS A 24 -5.334 -8.434 -0.731 1.00 40.13 H new ATOM 0 HE3 LYS A 24 -4.491 -9.817 -1.402 1.00 40.13 H new ATOM 0 HZ1 LYS A 24 -6.708 -9.627 -2.288 1.00 12.33 H new ATOM 0 HZ2 LYS A 24 -6.564 -11.056 -1.382 1.00 12.33 H new ATOM 0 HZ3 LYS A 24 -7.380 -9.716 -0.732 1.00 12.33 H new ATOM 351 N GLU A 25 -4.879 -4.973 2.969 1.00 44.21 N ATOM 352 CA GLU A 25 -4.948 -4.045 4.082 1.00 20.21 C ATOM 353 C GLU A 25 -5.771 -2.790 3.789 1.00 15.35 C ATOM 354 O GLU A 25 -5.965 -1.977 4.699 1.00 33.21 O ATOM 355 CB GLU A 25 -3.521 -3.676 4.532 1.00 1.45 C ATOM 356 CG GLU A 25 -2.753 -4.715 5.379 1.00 35.52 C ATOM 357 CD GLU A 25 -3.540 -5.988 5.711 1.00 22.22 C ATOM 358 OE1 GLU A 25 -4.489 -5.927 6.537 1.00 72.10 O ATOM 359 OE2 GLU A 25 -3.197 -7.070 5.195 1.00 12.44 O ATOM 0 H GLU A 25 -3.937 -5.067 2.590 1.00 44.21 H new ATOM 0 HA GLU A 25 -5.475 -4.554 4.889 1.00 20.21 H new ATOM 0 HB2 GLU A 25 -2.930 -3.465 3.640 1.00 1.45 H new ATOM 0 HB3 GLU A 25 -3.577 -2.750 5.104 1.00 1.45 H new ATOM 0 HG2 GLU A 25 -1.844 -4.996 4.846 1.00 35.52 H new ATOM 0 HG3 GLU A 25 -2.443 -4.244 6.312 1.00 35.52 H new ATOM 364 N PHE A 26 -6.275 -2.619 2.567 1.00 21.24 N ATOM 365 CA PHE A 26 -7.183 -1.538 2.242 1.00 75.31 C ATOM 366 C PHE A 26 -8.652 -1.918 2.442 1.00 53.33 C ATOM 367 O PHE A 26 -9.520 -1.047 2.284 1.00 2.41 O ATOM 368 CB PHE A 26 -6.929 -1.105 0.786 1.00 15.23 C ATOM 369 CG PHE A 26 -7.431 0.280 0.430 1.00 54.00 C ATOM 370 CD1 PHE A 26 -7.176 1.370 1.288 1.00 63.42 C ATOM 371 CD2 PHE A 26 -8.140 0.487 -0.768 1.00 23.52 C ATOM 372 CE1 PHE A 26 -7.640 2.652 0.958 1.00 73.50 C ATOM 373 CE2 PHE A 26 -8.633 1.765 -1.080 1.00 75.52 C ATOM 374 CZ PHE A 26 -8.383 2.846 -0.217 1.00 35.54 C ATOM 0 H PHE A 26 -6.060 -3.231 1.779 1.00 21.24 H new ATOM 0 HA PHE A 26 -6.988 -0.712 2.926 1.00 75.31 H new ATOM 0 HB2 PHE A 26 -5.857 -1.147 0.593 1.00 15.23 H new ATOM 0 HB3 PHE A 26 -7.401 -1.828 0.121 1.00 15.23 H new ATOM 0 HD1 PHE A 26 -6.622 1.217 2.202 1.00 63.42 H new ATOM 0 HD2 PHE A 26 -8.305 -0.336 -1.447 1.00 23.52 H new ATOM 0 HE1 PHE A 26 -7.426 3.488 1.607 1.00 73.50 H new ATOM 0 HE2 PHE A 26 -9.205 1.917 -1.984 1.00 75.52 H new ATOM 0 HZ PHE A 26 -8.763 3.828 -0.458 1.00 35.54 H new ATOM 383 N HIS A 27 -8.974 -3.188 2.713 1.00 34.35 N ATOM 384 CA HIS A 27 -10.365 -3.606 2.724 1.00 53.01 C ATOM 385 C HIS A 27 -11.081 -3.060 3.951 1.00 20.12 C ATOM 386 O HIS A 27 -12.007 -2.264 3.782 1.00 3.02 O ATOM 387 CB HIS A 27 -10.543 -5.117 2.514 1.00 40.03 C ATOM 388 CG HIS A 27 -11.399 -5.381 1.301 1.00 11.34 C ATOM 389 ND1 HIS A 27 -11.104 -6.245 0.272 1.00 73.21 N ATOM 390 CD2 HIS A 27 -12.560 -4.730 0.978 1.00 40.41 C ATOM 391 CE1 HIS A 27 -12.063 -6.118 -0.661 1.00 11.11 C ATOM 392 NE2 HIS A 27 -12.946 -5.171 -0.290 1.00 2.34 N ATOM 0 H HIS A 27 -8.300 -3.925 2.923 1.00 34.35 H new ATOM 0 HA HIS A 27 -10.852 -3.163 1.855 1.00 53.01 H new ATOM 0 HB2 HIS A 27 -9.569 -5.591 2.390 1.00 40.03 H new ATOM 0 HB3 HIS A 27 -11.004 -5.562 3.396 1.00 40.03 H new ATOM 0 HD2 HIS A 27 -13.081 -4.009 1.591 1.00 40.41 H new ATOM 0 HE1 HIS A 27 -12.118 -6.691 -1.575 1.00 11.11 H new ATOM 0 HE2 HIS A 27 -13.744 -4.839 -0.832 1.00 2.34 H new ATOM 399 N CYS A 28 -10.625 -3.393 5.164 1.00 21.25 N ATOM 400 CA CYS A 28 -11.130 -2.743 6.356 1.00 4.32 C ATOM 401 C CYS A 28 -10.458 -1.382 6.456 1.00 33.11 C ATOM 402 O CYS A 28 -11.121 -0.362 6.239 1.00 24.24 O ATOM 403 CB CYS A 28 -10.913 -3.602 7.607 1.00 15.05 C ATOM 404 SG CYS A 28 -12.071 -4.999 7.542 1.00 54.33 S ATOM 0 H CYS A 28 -9.913 -4.104 5.335 1.00 21.25 H new ATOM 0 HA CYS A 28 -12.210 -2.611 6.288 1.00 4.32 H new ATOM 0 HB2 CYS A 28 -9.885 -3.962 7.648 1.00 15.05 H new ATOM 0 HB3 CYS A 28 -11.080 -3.011 8.508 1.00 15.05 H new ATOM 0 HG CYS A 28 -11.907 -5.748 8.592 1.00 54.33 H new ATOM 409 N LYS A 29 -9.157 -1.335 6.767 1.00 51.22 N ATOM 410 CA LYS A 29 -8.586 -0.063 7.186 1.00 24.13 C ATOM 411 C LYS A 29 -8.355 0.832 5.974 1.00 22.42 C ATOM 412 O LYS A 29 -8.351 0.373 4.831 1.00 64.11 O ATOM 413 CB LYS A 29 -7.332 -0.226 8.067 1.00 33.41 C ATOM 414 CG LYS A 29 -7.602 -0.912 9.424 1.00 0.15 C ATOM 415 CD LYS A 29 -7.398 -2.438 9.442 1.00 71.21 C ATOM 416 CE LYS A 29 -6.083 -2.793 10.153 1.00 44.22 C ATOM 417 NZ LYS A 29 -5.437 -4.024 9.656 1.00 22.31 N ATOM 0 H LYS A 29 -8.512 -2.124 6.738 1.00 51.22 H new ATOM 0 HA LYS A 29 -9.310 0.433 7.832 1.00 24.13 H new ATOM 0 HB2 LYS A 29 -6.589 -0.806 7.520 1.00 33.41 H new ATOM 0 HB3 LYS A 29 -6.898 0.757 8.249 1.00 33.41 H new ATOM 0 HG2 LYS A 29 -6.949 -0.466 10.174 1.00 0.15 H new ATOM 0 HG3 LYS A 29 -8.627 -0.695 9.724 1.00 0.15 H new ATOM 0 HD2 LYS A 29 -8.235 -2.917 9.950 1.00 71.21 H new ATOM 0 HD3 LYS A 29 -7.383 -2.822 8.422 1.00 71.21 H new ATOM 0 HE2 LYS A 29 -5.387 -1.961 10.042 1.00 44.22 H new ATOM 0 HE3 LYS A 29 -6.279 -2.904 11.219 1.00 44.22 H new ATOM 0 HZ1 LYS A 29 -4.558 -4.193 10.186 1.00 22.31 H new ATOM 0 HZ2 LYS A 29 -6.080 -4.831 9.786 1.00 22.31 H new ATOM 0 HZ3 LYS A 29 -5.217 -3.917 8.645 1.00 22.31 H new ATOM 427 N LYS A 30 -8.170 2.130 6.224 1.00 1.33 N ATOM 428 CA LYS A 30 -7.876 3.122 5.185 1.00 43.22 C ATOM 429 C LYS A 30 -6.698 4.005 5.603 1.00 44.24 C ATOM 430 O LYS A 30 -5.887 4.387 4.753 1.00 55.01 O ATOM 431 CB LYS A 30 -9.133 3.963 4.869 1.00 43.13 C ATOM 432 CG LYS A 30 -10.393 3.186 4.436 1.00 62.21 C ATOM 433 CD LYS A 30 -10.289 2.524 3.051 1.00 72.21 C ATOM 434 CE LYS A 30 -11.525 1.673 2.719 1.00 62.31 C ATOM 435 NZ LYS A 30 -11.615 0.472 3.583 1.00 54.15 N ATOM 0 H LYS A 30 -8.220 2.527 7.162 1.00 1.33 H new ATOM 0 HA LYS A 30 -7.589 2.600 4.272 1.00 43.22 H new ATOM 0 HB2 LYS A 30 -9.382 4.549 5.753 1.00 43.13 H new ATOM 0 HB3 LYS A 30 -8.880 4.670 4.079 1.00 43.13 H new ATOM 0 HG2 LYS A 30 -10.603 2.416 5.178 1.00 62.21 H new ATOM 0 HG3 LYS A 30 -11.243 3.868 4.436 1.00 62.21 H new ATOM 0 HD2 LYS A 30 -10.166 3.295 2.290 1.00 72.21 H new ATOM 0 HD3 LYS A 30 -9.398 1.897 3.016 1.00 72.21 H new ATOM 0 HE2 LYS A 30 -12.425 2.276 2.840 1.00 62.31 H new ATOM 0 HE3 LYS A 30 -11.485 1.367 1.674 1.00 62.31 H new ATOM 0 HZ1 LYS A 30 -12.547 0.026 3.461 1.00 54.15 H new ATOM 0 HZ2 LYS A 30 -10.870 -0.204 3.317 1.00 54.15 H new ATOM 0 HZ3 LYS A 30 -11.491 0.750 4.578 1.00 54.15 H new ATOM 445 N TYR A 31 -6.558 4.306 6.900 1.00 23.11 N ATOM 446 CA TYR A 31 -5.520 5.179 7.442 1.00 63.14 C ATOM 447 C TYR A 31 -5.014 4.547 8.729 1.00 23.44 C ATOM 448 O TYR A 31 -5.767 4.433 9.696 1.00 15.43 O ATOM 449 CB TYR A 31 -6.073 6.582 7.729 1.00 54.04 C ATOM 450 CG TYR A 31 -6.732 7.268 6.550 1.00 0.33 C ATOM 451 CD1 TYR A 31 -8.081 7.005 6.246 1.00 52.11 C ATOM 452 CD2 TYR A 31 -5.998 8.166 5.757 1.00 3.12 C ATOM 453 CE1 TYR A 31 -8.672 7.553 5.097 1.00 60.45 C ATOM 454 CE2 TYR A 31 -6.591 8.742 4.622 1.00 20.23 C ATOM 455 CZ TYR A 31 -7.916 8.406 4.266 1.00 15.12 C ATOM 456 OH TYR A 31 -8.481 8.966 3.168 1.00 61.32 O ATOM 0 H TYR A 31 -7.182 3.937 7.617 1.00 23.11 H new ATOM 0 HA TYR A 31 -4.713 5.288 6.718 1.00 63.14 H new ATOM 0 HB2 TYR A 31 -6.798 6.511 8.540 1.00 54.04 H new ATOM 0 HB3 TYR A 31 -5.257 7.211 8.086 1.00 54.04 H new ATOM 0 HD1 TYR A 31 -8.666 6.377 6.902 1.00 52.11 H new ATOM 0 HD2 TYR A 31 -4.980 8.413 6.020 1.00 3.12 H new ATOM 0 HE1 TYR A 31 -9.698 7.323 4.851 1.00 60.45 H new ATOM 0 HE2 TYR A 31 -6.033 9.444 4.020 1.00 20.23 H new ATOM 0 HH TYR A 31 -7.820 9.526 2.710 1.00 61.32 H new ATOM 465 N LEU A 32 -3.776 4.072 8.734 1.00 44.41 N ATOM 466 CA LEU A 32 -3.147 3.486 9.903 1.00 54.44 C ATOM 467 C LEU A 32 -2.735 4.611 10.845 1.00 1.05 C ATOM 468 O LEU A 32 -2.022 5.523 10.420 1.00 55.13 O ATOM 469 CB LEU A 32 -1.887 2.717 9.484 1.00 21.45 C ATOM 470 CG LEU A 32 -2.003 1.639 8.392 1.00 71.50 C ATOM 471 CD1 LEU A 32 -3.341 0.888 8.338 1.00 0.05 C ATOM 472 CD2 LEU A 32 -1.648 2.214 7.024 1.00 3.24 C ATOM 0 H LEU A 32 -3.173 4.085 7.911 1.00 44.41 H new ATOM 0 HA LEU A 32 -3.845 2.806 10.392 1.00 54.44 H new ATOM 0 HB2 LEU A 32 -1.151 3.448 9.149 1.00 21.45 H new ATOM 0 HB3 LEU A 32 -1.480 2.240 10.376 1.00 21.45 H new ATOM 0 HG LEU A 32 -1.276 0.880 8.679 1.00 71.50 H new ATOM 0 HD11 LEU A 32 -3.314 0.153 7.534 1.00 0.05 H new ATOM 0 HD12 LEU A 32 -3.512 0.381 9.287 1.00 0.05 H new ATOM 0 HD13 LEU A 32 -4.149 1.597 8.155 1.00 0.05 H new ATOM 0 HD21 LEU A 32 -1.737 1.434 6.267 1.00 3.24 H new ATOM 0 HD22 LEU A 32 -2.329 3.031 6.785 1.00 3.24 H new ATOM 0 HD23 LEU A 32 -0.624 2.588 7.041 1.00 3.24 H new ATOM 483 N SER A 33 -3.094 4.518 12.124 1.00 24.53 N ATOM 484 CA SER A 33 -2.299 5.156 13.170 1.00 44.10 C ATOM 485 C SER A 33 -0.886 4.540 13.191 1.00 34.24 C ATOM 486 O SER A 33 -0.626 3.540 12.517 1.00 55.03 O ATOM 487 CB SER A 33 -3.017 4.974 14.511 1.00 23.24 C ATOM 488 OG SER A 33 -3.870 6.081 14.759 1.00 64.23 O ATOM 0 H SER A 33 -3.917 4.015 12.457 1.00 24.53 H new ATOM 0 HA SER A 33 -2.191 6.223 12.977 1.00 44.10 H new ATOM 0 HB2 SER A 33 -3.598 4.052 14.500 1.00 23.24 H new ATOM 0 HB3 SER A 33 -2.286 4.880 15.314 1.00 23.24 H new ATOM 0 HG SER A 33 -4.327 5.956 15.617 1.00 64.23 H new ATOM 493 N LEU A 34 0.034 5.125 13.965 1.00 44.23 N ATOM 494 CA LEU A 34 1.426 4.687 14.005 1.00 14.35 C ATOM 495 C LEU A 34 1.538 3.212 14.352 1.00 62.54 C ATOM 496 O LEU A 34 2.293 2.495 13.707 1.00 32.54 O ATOM 497 CB LEU A 34 2.223 5.515 15.016 1.00 64.52 C ATOM 498 CG LEU A 34 2.622 6.909 14.500 1.00 34.53 C ATOM 499 CD1 LEU A 34 1.882 8.000 15.272 1.00 62.54 C ATOM 500 CD2 LEU A 34 4.133 7.121 14.604 1.00 60.10 C ATOM 0 H LEU A 34 -0.169 5.914 14.579 1.00 44.23 H new ATOM 0 HA LEU A 34 1.841 4.837 13.009 1.00 14.35 H new ATOM 0 HB2 LEU A 34 1.632 5.630 15.924 1.00 64.52 H new ATOM 0 HB3 LEU A 34 3.125 4.967 15.290 1.00 64.52 H new ATOM 0 HG LEU A 34 2.339 6.970 13.449 1.00 34.53 H new ATOM 0 HD11 LEU A 34 2.177 8.978 14.893 1.00 62.54 H new ATOM 0 HD12 LEU A 34 0.807 7.871 15.144 1.00 62.54 H new ATOM 0 HD13 LEU A 34 2.133 7.930 16.331 1.00 62.54 H new ATOM 0 HD21 LEU A 34 4.388 8.114 14.233 1.00 60.10 H new ATOM 0 HD22 LEU A 34 4.442 7.033 15.646 1.00 60.10 H new ATOM 0 HD23 LEU A 34 4.648 6.368 14.008 1.00 60.10 H new ATOM 511 N THR A 35 0.786 2.762 15.350 1.00 75.53 N ATOM 512 CA THR A 35 0.861 1.393 15.822 1.00 3.13 C ATOM 513 C THR A 35 0.459 0.439 14.688 1.00 24.51 C ATOM 514 O THR A 35 1.152 -0.543 14.457 1.00 41.20 O ATOM 515 CB THR A 35 0.014 1.236 17.099 1.00 62.54 C ATOM 516 OG1 THR A 35 0.162 2.373 17.944 1.00 61.10 O ATOM 517 CG2 THR A 35 0.415 -0.003 17.897 1.00 63.11 C ATOM 0 H THR A 35 0.110 3.338 15.851 1.00 75.53 H new ATOM 0 HA THR A 35 1.882 1.132 16.100 1.00 3.13 H new ATOM 0 HB THR A 35 -1.022 1.135 16.775 1.00 62.54 H new ATOM 0 HG1 THR A 35 -0.385 2.256 18.749 1.00 61.10 H new ATOM 0 HG21 THR A 35 -0.206 -0.077 18.790 1.00 63.11 H new ATOM 0 HG22 THR A 35 0.275 -0.892 17.283 1.00 63.11 H new ATOM 0 HG23 THR A 35 1.462 0.075 18.189 1.00 63.11 H new ATOM 525 N GLU A 36 -0.588 0.749 13.918 1.00 72.21 N ATOM 526 CA GLU A 36 -1.018 -0.065 12.778 1.00 54.24 C ATOM 527 C GLU A 36 -0.004 -0.031 11.634 1.00 12.25 C ATOM 528 O GLU A 36 0.211 -1.029 10.949 1.00 71.23 O ATOM 529 CB GLU A 36 -2.383 0.435 12.297 1.00 24.51 C ATOM 530 CG GLU A 36 -3.507 0.062 13.262 1.00 24.24 C ATOM 531 CD GLU A 36 -3.975 -1.385 13.070 1.00 62.52 C ATOM 532 OE1 GLU A 36 -3.177 -2.342 13.219 1.00 64.12 O ATOM 533 OE2 GLU A 36 -5.170 -1.545 12.724 1.00 12.13 O ATOM 0 H GLU A 36 -1.164 1.577 14.069 1.00 72.21 H new ATOM 0 HA GLU A 36 -1.093 -1.102 13.104 1.00 54.24 H new ATOM 0 HB2 GLU A 36 -2.351 1.518 12.181 1.00 24.51 H new ATOM 0 HB3 GLU A 36 -2.596 0.015 11.314 1.00 24.51 H new ATOM 0 HG2 GLU A 36 -3.164 0.199 14.288 1.00 24.24 H new ATOM 0 HG3 GLU A 36 -4.350 0.738 13.115 1.00 24.24 H new ATOM 538 N ARG A 37 0.632 1.117 11.409 1.00 60.24 N ATOM 539 CA ARG A 37 1.639 1.254 10.364 1.00 71.20 C ATOM 540 C ARG A 37 2.869 0.420 10.724 1.00 4.34 C ATOM 541 O ARG A 37 3.425 -0.259 9.862 1.00 13.01 O ATOM 542 CB ARG A 37 1.944 2.746 10.211 1.00 3.12 C ATOM 543 CG ARG A 37 2.768 3.054 8.959 1.00 21.11 C ATOM 544 CD ARG A 37 2.814 4.562 8.695 1.00 53.44 C ATOM 545 NE ARG A 37 3.314 5.298 9.862 1.00 40.44 N ATOM 546 CZ ARG A 37 3.190 6.592 10.161 1.00 31.51 C ATOM 547 NH1 ARG A 37 2.410 7.391 9.439 1.00 54.04 N ATOM 548 NH2 ARG A 37 3.847 7.046 11.216 1.00 74.12 N ATOM 0 H ARG A 37 0.464 1.970 11.942 1.00 60.24 H new ATOM 0 HA ARG A 37 1.287 0.876 9.404 1.00 71.20 H new ATOM 0 HB2 ARG A 37 1.007 3.302 10.171 1.00 3.12 H new ATOM 0 HB3 ARG A 37 2.484 3.095 11.091 1.00 3.12 H new ATOM 0 HG2 ARG A 37 3.781 2.671 9.082 1.00 21.11 H new ATOM 0 HG3 ARG A 37 2.336 2.543 8.099 1.00 21.11 H new ATOM 0 HD2 ARG A 37 3.454 4.762 7.836 1.00 53.44 H new ATOM 0 HD3 ARG A 37 1.816 4.918 8.439 1.00 53.44 H new ATOM 0 HE ARG A 37 3.830 4.740 10.542 1.00 40.44 H new ATOM 0 HH11 ARG A 37 1.895 7.017 8.642 1.00 54.04 H new ATOM 0 HH12 ARG A 37 2.327 8.378 9.682 1.00 54.04 H new ATOM 0 HH21 ARG A 37 4.424 6.412 11.769 1.00 74.12 H new ATOM 0 HH22 ARG A 37 3.777 8.030 11.476 1.00 74.12 H new ATOM 559 N SER A 38 3.250 0.462 11.999 1.00 75.24 N ATOM 560 CA SER A 38 4.245 -0.367 12.641 1.00 63.32 C ATOM 561 C SER A 38 3.866 -1.848 12.501 1.00 62.40 C ATOM 562 O SER A 38 4.750 -2.646 12.209 1.00 0.23 O ATOM 563 CB SER A 38 4.344 0.137 14.089 1.00 54.34 C ATOM 564 OG SER A 38 5.309 -0.477 14.906 1.00 40.14 O ATOM 0 H SER A 38 2.836 1.128 12.651 1.00 75.24 H new ATOM 0 HA SER A 38 5.230 -0.295 12.180 1.00 63.32 H new ATOM 0 HB2 SER A 38 4.551 1.207 14.064 1.00 54.34 H new ATOM 0 HB3 SER A 38 3.369 0.012 14.560 1.00 54.34 H new ATOM 0 HG SER A 38 5.283 -0.077 15.800 1.00 40.14 H new ATOM 569 N GLN A 39 2.589 -2.232 12.653 1.00 33.45 N ATOM 570 CA GLN A 39 2.146 -3.623 12.517 1.00 63.32 C ATOM 571 C GLN A 39 2.457 -4.129 11.111 1.00 75.33 C ATOM 572 O GLN A 39 3.234 -5.067 10.960 1.00 62.41 O ATOM 573 CB GLN A 39 0.650 -3.803 12.848 1.00 40.01 C ATOM 574 CG GLN A 39 0.300 -3.427 14.294 1.00 53.12 C ATOM 575 CD GLN A 39 -0.587 -4.449 14.974 1.00 20.24 C ATOM 576 OE1 GLN A 39 -0.083 -5.282 15.722 1.00 74.23 O ATOM 577 NE2 GLN A 39 -1.896 -4.374 14.789 1.00 32.32 N ATOM 0 H GLN A 39 1.834 -1.582 12.874 1.00 33.45 H new ATOM 0 HA GLN A 39 2.697 -4.217 13.246 1.00 63.32 H new ATOM 0 HB2 GLN A 39 0.058 -3.191 12.167 1.00 40.01 H new ATOM 0 HB3 GLN A 39 0.368 -4.841 12.671 1.00 40.01 H new ATOM 0 HG2 GLN A 39 1.220 -3.314 14.867 1.00 53.12 H new ATOM 0 HG3 GLN A 39 -0.200 -2.459 14.301 1.00 53.12 H new ATOM 0 HE21 GLN A 39 -2.283 -3.670 14.160 1.00 32.32 H new ATOM 0 HE22 GLN A 39 -2.518 -5.020 15.275 1.00 32.32 H new ATOM 584 N ILE A 40 1.909 -3.476 10.082 1.00 63.21 N ATOM 585 CA ILE A 40 2.096 -3.885 8.691 1.00 21.54 C ATOM 586 C ILE A 40 3.594 -3.920 8.354 1.00 20.21 C ATOM 587 O ILE A 40 4.067 -4.848 7.696 1.00 13.04 O ATOM 588 CB ILE A 40 1.288 -2.939 7.774 1.00 54.22 C ATOM 589 CG1 ILE A 40 -0.224 -3.064 8.084 1.00 42.24 C ATOM 590 CG2 ILE A 40 1.549 -3.232 6.282 1.00 31.24 C ATOM 591 CD1 ILE A 40 -1.078 -2.027 7.353 1.00 35.13 C ATOM 0 H ILE A 40 1.323 -2.648 10.192 1.00 63.21 H new ATOM 0 HA ILE A 40 1.719 -4.895 8.530 1.00 21.54 H new ATOM 0 HB ILE A 40 1.617 -1.919 7.975 1.00 54.22 H new ATOM 0 HG12 ILE A 40 -0.563 -4.063 7.809 1.00 42.24 H new ATOM 0 HG13 ILE A 40 -0.378 -2.959 9.158 1.00 42.24 H new ATOM 0 HG21 ILE A 40 0.964 -2.547 5.669 1.00 31.24 H new ATOM 0 HG22 ILE A 40 2.609 -3.098 6.065 1.00 31.24 H new ATOM 0 HG23 ILE A 40 1.259 -4.258 6.057 1.00 31.24 H new ATOM 0 HD11 ILE A 40 -2.127 -2.170 7.614 1.00 35.13 H new ATOM 0 HD12 ILE A 40 -0.764 -1.025 7.646 1.00 35.13 H new ATOM 0 HD13 ILE A 40 -0.953 -2.146 6.277 1.00 35.13 H new ATOM 602 N ALA A 41 4.359 -2.923 8.809 1.00 42.13 N ATOM 603 CA ALA A 41 5.791 -2.883 8.578 1.00 74.31 C ATOM 604 C ALA A 41 6.495 -4.081 9.222 1.00 23.32 C ATOM 605 O ALA A 41 7.294 -4.735 8.549 1.00 33.41 O ATOM 606 CB ALA A 41 6.359 -1.550 9.059 1.00 33.53 C ATOM 0 H ALA A 41 3.999 -2.131 9.342 1.00 42.13 H new ATOM 0 HA ALA A 41 5.977 -2.959 7.507 1.00 74.31 H new ATOM 0 HB1 ALA A 41 7.434 -1.528 8.882 1.00 33.53 H new ATOM 0 HB2 ALA A 41 5.885 -0.734 8.513 1.00 33.53 H new ATOM 0 HB3 ALA A 41 6.164 -1.435 10.125 1.00 33.53 H new ATOM 612 N HIS A 42 6.204 -4.379 10.492 1.00 33.35 N ATOM 613 CA HIS A 42 6.761 -5.519 11.211 1.00 41.00 C ATOM 614 C HIS A 42 6.388 -6.830 10.511 1.00 2.11 C ATOM 615 O HIS A 42 7.252 -7.698 10.350 1.00 75.31 O ATOM 616 CB HIS A 42 6.269 -5.544 12.672 1.00 1.13 C ATOM 617 CG HIS A 42 6.955 -4.600 13.638 1.00 54.04 C ATOM 618 ND1 HIS A 42 7.191 -4.871 14.966 1.00 52.33 N ATOM 619 CD2 HIS A 42 7.437 -3.339 13.392 1.00 11.02 C ATOM 620 CE1 HIS A 42 7.828 -3.818 15.500 1.00 42.41 C ATOM 621 NE2 HIS A 42 7.985 -2.843 14.587 1.00 51.14 N ATOM 0 H HIS A 42 5.562 -3.822 11.056 1.00 33.35 H new ATOM 0 HA HIS A 42 7.846 -5.415 11.214 1.00 41.00 H new ATOM 0 HB2 HIS A 42 5.203 -5.319 12.676 1.00 1.13 H new ATOM 0 HB3 HIS A 42 6.381 -6.560 13.051 1.00 1.13 H new ATOM 0 HD2 HIS A 42 7.401 -2.819 12.446 1.00 11.02 H new ATOM 0 HE1 HIS A 42 8.168 -3.761 16.523 1.00 42.41 H new ATOM 0 HE2 HIS A 42 8.415 -1.929 14.732 1.00 51.14 H new ATOM 628 N ALA A 43 5.123 -7.003 10.120 1.00 44.20 N ATOM 629 CA ALA A 43 4.602 -8.228 9.525 1.00 73.44 C ATOM 630 C ALA A 43 5.271 -8.520 8.181 1.00 12.32 C ATOM 631 O ALA A 43 5.619 -9.667 7.888 1.00 44.20 O ATOM 632 CB ALA A 43 3.086 -8.097 9.344 1.00 51.03 C ATOM 0 H ALA A 43 4.417 -6.273 10.213 1.00 44.20 H new ATOM 0 HA ALA A 43 4.823 -9.061 10.193 1.00 73.44 H new ATOM 0 HB1 ALA A 43 2.692 -9.011 8.899 1.00 51.03 H new ATOM 0 HB2 ALA A 43 2.616 -7.934 10.314 1.00 51.03 H new ATOM 0 HB3 ALA A 43 2.869 -7.253 8.690 1.00 51.03 H new ATOM 638 N LEU A 44 5.440 -7.491 7.351 1.00 0.41 N ATOM 639 CA LEU A 44 5.913 -7.641 5.981 1.00 31.34 C ATOM 640 C LEU A 44 7.425 -7.467 5.856 1.00 13.31 C ATOM 641 O LEU A 44 7.970 -7.773 4.796 1.00 35.32 O ATOM 642 CB LEU A 44 5.154 -6.668 5.060 1.00 32.35 C ATOM 643 CG LEU A 44 3.631 -6.927 4.992 1.00 55.44 C ATOM 644 CD1 LEU A 44 2.986 -5.912 4.046 1.00 40.10 C ATOM 645 CD2 LEU A 44 3.281 -8.341 4.513 1.00 21.31 C ATOM 0 H LEU A 44 5.250 -6.524 7.615 1.00 0.41 H new ATOM 0 HA LEU A 44 5.705 -8.664 5.667 1.00 31.34 H new ATOM 0 HB2 LEU A 44 5.324 -5.649 5.406 1.00 32.35 H new ATOM 0 HB3 LEU A 44 5.569 -6.737 4.055 1.00 32.35 H new ATOM 0 HG LEU A 44 3.247 -6.823 6.007 1.00 55.44 H new ATOM 0 HD11 LEU A 44 1.912 -6.092 3.996 1.00 40.10 H new ATOM 0 HD12 LEU A 44 3.168 -4.903 4.416 1.00 40.10 H new ATOM 0 HD13 LEU A 44 3.418 -6.017 3.051 1.00 40.10 H new ATOM 0 HD21 LEU A 44 2.198 -8.459 4.487 1.00 21.31 H new ATOM 0 HD22 LEU A 44 3.687 -8.497 3.513 1.00 21.31 H new ATOM 0 HD23 LEU A 44 3.709 -9.073 5.197 1.00 21.31 H new ATOM 656 N LYS A 45 8.124 -7.012 6.902 1.00 23.25 N ATOM 657 CA LYS A 45 9.495 -6.486 6.857 1.00 33.35 C ATOM 658 C LYS A 45 9.605 -5.230 5.993 1.00 15.12 C ATOM 659 O LYS A 45 10.684 -4.884 5.501 1.00 71.12 O ATOM 660 CB LYS A 45 10.512 -7.582 6.492 1.00 2.42 C ATOM 661 CG LYS A 45 11.921 -7.220 6.992 1.00 24.12 C ATOM 662 CD LYS A 45 12.911 -8.376 6.828 1.00 32.44 C ATOM 663 CE LYS A 45 13.243 -8.660 5.361 1.00 40.14 C ATOM 664 NZ LYS A 45 14.186 -7.676 4.793 1.00 64.33 N ATOM 0 H LYS A 45 7.734 -6.999 7.844 1.00 23.25 H new ATOM 0 HA LYS A 45 9.757 -6.162 7.864 1.00 33.35 H new ATOM 0 HB2 LYS A 45 10.201 -8.531 6.929 1.00 2.42 H new ATOM 0 HB3 LYS A 45 10.531 -7.719 5.411 1.00 2.42 H new ATOM 0 HG2 LYS A 45 12.286 -6.351 6.444 1.00 24.12 H new ATOM 0 HG3 LYS A 45 11.869 -6.935 8.043 1.00 24.12 H new ATOM 0 HD2 LYS A 45 13.830 -8.143 7.366 1.00 32.44 H new ATOM 0 HD3 LYS A 45 12.494 -9.274 7.283 1.00 32.44 H new ATOM 0 HE2 LYS A 45 13.670 -9.659 5.276 1.00 40.14 H new ATOM 0 HE3 LYS A 45 12.323 -8.656 4.776 1.00 40.14 H new ATOM 0 HZ1 LYS A 45 14.378 -7.913 3.799 1.00 64.33 H new ATOM 0 HZ2 LYS A 45 13.770 -6.724 4.848 1.00 64.33 H new ATOM 0 HZ3 LYS A 45 15.075 -7.697 5.332 1.00 64.33 H new ATOM 674 N LEU A 46 8.503 -4.513 5.787 1.00 62.10 N ATOM 675 CA LEU A 46 8.572 -3.163 5.268 1.00 42.23 C ATOM 676 C LEU A 46 9.044 -2.240 6.391 1.00 75.13 C ATOM 677 O LEU A 46 9.472 -2.673 7.460 1.00 40.31 O ATOM 678 CB LEU A 46 7.205 -2.761 4.677 1.00 55.40 C ATOM 679 CG LEU A 46 6.891 -3.493 3.362 1.00 0.41 C ATOM 680 CD1 LEU A 46 5.446 -3.239 2.933 1.00 33.11 C ATOM 681 CD2 LEU A 46 7.823 -3.077 2.214 1.00 33.34 C ATOM 0 H LEU A 46 7.558 -4.849 5.973 1.00 62.10 H new ATOM 0 HA LEU A 46 9.290 -3.085 4.452 1.00 42.23 H new ATOM 0 HB2 LEU A 46 6.422 -2.976 5.404 1.00 55.40 H new ATOM 0 HB3 LEU A 46 7.191 -1.685 4.502 1.00 55.40 H new ATOM 0 HG LEU A 46 7.047 -4.553 3.562 1.00 0.41 H new ATOM 0 HD11 LEU A 46 5.245 -3.766 2.000 1.00 33.11 H new ATOM 0 HD12 LEU A 46 4.768 -3.599 3.707 1.00 33.11 H new ATOM 0 HD13 LEU A 46 5.293 -2.170 2.786 1.00 33.11 H new ATOM 0 HD21 LEU A 46 7.555 -3.625 1.311 1.00 33.34 H new ATOM 0 HD22 LEU A 46 7.721 -2.007 2.032 1.00 33.34 H new ATOM 0 HD23 LEU A 46 8.855 -3.303 2.483 1.00 33.34 H new ATOM 692 N SER A 47 8.980 -0.947 6.111 1.00 42.33 N ATOM 693 CA SER A 47 9.137 0.122 7.084 1.00 51.31 C ATOM 694 C SER A 47 7.974 1.089 6.898 1.00 73.50 C ATOM 695 O SER A 47 7.331 1.069 5.841 1.00 3.32 O ATOM 696 CB SER A 47 10.504 0.793 6.902 1.00 64.30 C ATOM 697 OG SER A 47 11.536 -0.133 7.210 1.00 20.12 O ATOM 0 H SER A 47 8.811 -0.602 5.166 1.00 42.33 H new ATOM 0 HA SER A 47 9.114 -0.256 8.106 1.00 51.31 H new ATOM 0 HB2 SER A 47 10.613 1.146 5.877 1.00 64.30 H new ATOM 0 HB3 SER A 47 10.580 1.666 7.550 1.00 64.30 H new ATOM 0 HG SER A 47 12.408 0.298 7.091 1.00 20.12 H new ATOM 702 N GLU A 48 7.710 1.937 7.899 1.00 52.43 N ATOM 703 CA GLU A 48 6.517 2.784 7.959 1.00 33.25 C ATOM 704 C GLU A 48 6.299 3.560 6.662 1.00 41.00 C ATOM 705 O GLU A 48 5.174 3.737 6.203 1.00 2.11 O ATOM 706 CB GLU A 48 6.646 3.843 9.061 1.00 24.45 C ATOM 707 CG GLU A 48 6.507 3.381 10.515 1.00 60.31 C ATOM 708 CD GLU A 48 6.103 4.596 11.361 1.00 63.40 C ATOM 709 OE1 GLU A 48 6.761 5.657 11.260 1.00 72.20 O ATOM 710 OE2 GLU A 48 4.991 4.585 11.927 1.00 21.52 O ATOM 0 H GLU A 48 8.329 2.054 8.701 1.00 52.43 H new ATOM 0 HA GLU A 48 5.687 2.103 8.148 1.00 33.25 H new ATOM 0 HB2 GLU A 48 7.619 4.322 8.953 1.00 24.45 H new ATOM 0 HB3 GLU A 48 5.892 4.609 8.879 1.00 24.45 H new ATOM 0 HG2 GLU A 48 5.757 2.594 10.595 1.00 60.31 H new ATOM 0 HG3 GLU A 48 7.447 2.962 10.874 1.00 60.31 H new ATOM 715 N VAL A 49 7.401 4.033 6.093 1.00 70.42 N ATOM 716 CA VAL A 49 7.483 4.867 4.916 1.00 72.24 C ATOM 717 C VAL A 49 6.981 4.082 3.718 1.00 44.31 C ATOM 718 O VAL A 49 6.090 4.551 3.019 1.00 74.41 O ATOM 719 CB VAL A 49 8.945 5.326 4.773 1.00 13.41 C ATOM 720 CG1 VAL A 49 9.267 5.901 3.391 1.00 74.12 C ATOM 721 CG2 VAL A 49 9.218 6.391 5.844 1.00 43.20 C ATOM 0 H VAL A 49 8.323 3.825 6.475 1.00 70.42 H new ATOM 0 HA VAL A 49 6.856 5.755 4.991 1.00 72.24 H new ATOM 0 HB VAL A 49 9.582 4.451 4.900 1.00 13.41 H new ATOM 0 HG11 VAL A 49 10.313 6.205 3.358 1.00 74.12 H new ATOM 0 HG12 VAL A 49 9.086 5.142 2.630 1.00 74.12 H new ATOM 0 HG13 VAL A 49 8.632 6.766 3.200 1.00 74.12 H new ATOM 0 HG21 VAL A 49 10.250 6.733 5.763 1.00 43.20 H new ATOM 0 HG22 VAL A 49 8.544 7.235 5.698 1.00 43.20 H new ATOM 0 HG23 VAL A 49 9.054 5.963 6.833 1.00 43.20 H new ATOM 731 N GLN A 50 7.517 2.884 3.486 1.00 73.13 N ATOM 732 CA GLN A 50 7.130 2.082 2.342 1.00 13.32 C ATOM 733 C GLN A 50 5.642 1.745 2.412 1.00 24.25 C ATOM 734 O GLN A 50 4.984 1.738 1.372 1.00 52.32 O ATOM 735 CB GLN A 50 7.979 0.808 2.293 1.00 42.10 C ATOM 736 CG GLN A 50 9.478 1.072 2.088 1.00 63.12 C ATOM 737 CD GLN A 50 9.982 0.492 0.765 1.00 12.44 C ATOM 738 OE1 GLN A 50 10.488 -0.623 0.721 1.00 3.04 O ATOM 739 NE2 GLN A 50 9.849 1.200 -0.340 1.00 45.32 N ATOM 0 H GLN A 50 8.223 2.452 4.082 1.00 73.13 H new ATOM 0 HA GLN A 50 7.304 2.650 1.428 1.00 13.32 H new ATOM 0 HB2 GLN A 50 7.840 0.254 3.221 1.00 42.10 H new ATOM 0 HB3 GLN A 50 7.617 0.172 1.485 1.00 42.10 H new ATOM 0 HG2 GLN A 50 9.664 2.146 2.108 1.00 63.12 H new ATOM 0 HG3 GLN A 50 10.040 0.636 2.914 1.00 63.12 H new ATOM 0 HE21 GLN A 50 9.428 2.128 -0.303 1.00 45.32 H new ATOM 0 HE22 GLN A 50 10.167 0.819 -1.231 1.00 45.32 H new ATOM 746 N VAL A 51 5.118 1.513 3.622 1.00 34.15 N ATOM 747 CA VAL A 51 3.689 1.285 3.819 1.00 14.21 C ATOM 748 C VAL A 51 2.955 2.576 3.431 1.00 73.53 C ATOM 749 O VAL A 51 2.165 2.609 2.488 1.00 74.40 O ATOM 750 CB VAL A 51 3.410 0.824 5.273 1.00 55.00 C ATOM 751 CG1 VAL A 51 1.918 0.556 5.513 1.00 20.41 C ATOM 752 CG2 VAL A 51 4.179 -0.462 5.623 1.00 55.42 C ATOM 0 H VAL A 51 5.669 1.479 4.480 1.00 34.15 H new ATOM 0 HA VAL A 51 3.320 0.479 3.185 1.00 14.21 H new ATOM 0 HB VAL A 51 3.746 1.643 5.909 1.00 55.00 H new ATOM 0 HG11 VAL A 51 1.767 0.235 6.544 1.00 20.41 H new ATOM 0 HG12 VAL A 51 1.350 1.468 5.330 1.00 20.41 H new ATOM 0 HG13 VAL A 51 1.575 -0.226 4.836 1.00 20.41 H new ATOM 0 HG21 VAL A 51 3.956 -0.751 6.650 1.00 55.42 H new ATOM 0 HG22 VAL A 51 3.877 -1.262 4.947 1.00 55.42 H new ATOM 0 HG23 VAL A 51 5.250 -0.285 5.520 1.00 55.42 H new ATOM 762 N LYS A 52 3.251 3.671 4.131 1.00 13.44 N ATOM 763 CA LYS A 52 2.616 4.977 3.989 1.00 42.33 C ATOM 764 C LYS A 52 2.575 5.446 2.539 1.00 41.04 C ATOM 765 O LYS A 52 1.519 5.867 2.086 1.00 25.53 O ATOM 766 CB LYS A 52 3.365 5.946 4.915 1.00 30.13 C ATOM 767 CG LYS A 52 3.001 7.423 4.766 1.00 34.11 C ATOM 768 CD LYS A 52 3.661 8.224 5.899 1.00 11.03 C ATOM 769 CE LYS A 52 3.937 9.643 5.418 1.00 2.41 C ATOM 770 NZ LYS A 52 4.400 10.527 6.508 1.00 21.11 N ATOM 0 H LYS A 52 3.977 3.669 4.848 1.00 13.44 H new ATOM 0 HA LYS A 52 1.567 4.926 4.282 1.00 42.33 H new ATOM 0 HB2 LYS A 52 3.181 5.648 5.947 1.00 30.13 H new ATOM 0 HB3 LYS A 52 4.435 5.835 4.737 1.00 30.13 H new ATOM 0 HG2 LYS A 52 3.336 7.796 3.798 1.00 34.11 H new ATOM 0 HG3 LYS A 52 1.919 7.548 4.799 1.00 34.11 H new ATOM 0 HD2 LYS A 52 3.010 8.244 6.773 1.00 11.03 H new ATOM 0 HD3 LYS A 52 4.591 7.744 6.205 1.00 11.03 H new ATOM 0 HE2 LYS A 52 4.690 9.617 4.630 1.00 2.41 H new ATOM 0 HE3 LYS A 52 3.030 10.058 4.978 1.00 2.41 H new ATOM 0 HZ1 LYS A 52 4.574 11.481 6.131 1.00 21.11 H new ATOM 0 HZ2 LYS A 52 3.672 10.575 7.249 1.00 21.11 H new ATOM 0 HZ3 LYS A 52 5.280 10.148 6.912 1.00 21.11 H new ATOM 780 N ILE A 53 3.695 5.414 1.824 1.00 32.23 N ATOM 781 CA ILE A 53 3.824 5.888 0.450 1.00 32.44 C ATOM 782 C ILE A 53 2.933 5.060 -0.481 1.00 44.14 C ATOM 783 O ILE A 53 2.265 5.637 -1.349 1.00 5.44 O ATOM 784 CB ILE A 53 5.324 5.834 0.062 1.00 25.24 C ATOM 785 CG1 ILE A 53 6.084 6.940 0.838 1.00 22.23 C ATOM 786 CG2 ILE A 53 5.541 5.962 -1.455 1.00 33.24 C ATOM 787 CD1 ILE A 53 7.577 7.049 0.516 1.00 70.53 C ATOM 0 H ILE A 53 4.569 5.044 2.198 1.00 32.23 H new ATOM 0 HA ILE A 53 3.483 6.919 0.354 1.00 32.44 H new ATOM 0 HB ILE A 53 5.719 4.857 0.339 1.00 25.24 H new ATOM 0 HG12 ILE A 53 5.612 7.900 0.628 1.00 22.23 H new ATOM 0 HG13 ILE A 53 5.971 6.756 1.906 1.00 22.23 H new ATOM 0 HG21 ILE A 53 6.608 5.918 -1.675 1.00 33.24 H new ATOM 0 HG22 ILE A 53 5.032 5.145 -1.966 1.00 33.24 H new ATOM 0 HG23 ILE A 53 5.138 6.914 -1.801 1.00 33.24 H new ATOM 0 HD11 ILE A 53 8.019 7.850 1.108 1.00 70.53 H new ATOM 0 HD12 ILE A 53 8.070 6.107 0.754 1.00 70.53 H new ATOM 0 HD13 ILE A 53 7.706 7.268 -0.544 1.00 70.53 H new ATOM 798 N TRP A 54 2.931 3.729 -0.339 1.00 42.31 N ATOM 799 CA TRP A 54 2.079 2.884 -1.164 1.00 74.42 C ATOM 800 C TRP A 54 0.613 3.216 -0.896 1.00 33.44 C ATOM 801 O TRP A 54 -0.140 3.440 -1.848 1.00 33.12 O ATOM 802 CB TRP A 54 2.359 1.396 -0.937 1.00 75.14 C ATOM 803 CG TRP A 54 1.690 0.510 -1.940 1.00 73.30 C ATOM 804 CD1 TRP A 54 2.258 -0.024 -3.045 1.00 13.25 C ATOM 805 CD2 TRP A 54 0.318 0.020 -1.917 1.00 4.44 C ATOM 806 NE1 TRP A 54 1.322 -0.795 -3.709 1.00 43.30 N ATOM 807 CE2 TRP A 54 0.119 -0.841 -3.035 1.00 42.00 C ATOM 808 CE3 TRP A 54 -0.768 0.213 -1.045 1.00 15.05 C ATOM 809 CZ2 TRP A 54 -1.096 -1.512 -3.251 1.00 35.51 C ATOM 810 CZ3 TRP A 54 -1.994 -0.424 -1.276 1.00 51.23 C ATOM 811 CH2 TRP A 54 -2.154 -1.305 -2.355 1.00 34.43 C ATOM 0 H TRP A 54 3.506 3.224 0.335 1.00 42.31 H new ATOM 0 HA TRP A 54 2.305 3.089 -2.210 1.00 74.42 H new ATOM 0 HB2 TRP A 54 3.435 1.226 -0.972 1.00 75.14 H new ATOM 0 HB3 TRP A 54 2.025 1.119 0.063 1.00 75.14 H new ATOM 0 HD1 TRP A 54 3.280 0.128 -3.359 1.00 13.25 H new ATOM 0 HE1 TRP A 54 1.500 -1.273 -4.592 1.00 43.30 H new ATOM 0 HE3 TRP A 54 -0.656 0.860 -0.187 1.00 15.05 H new ATOM 0 HZ2 TRP A 54 -1.213 -2.177 -4.094 1.00 35.51 H new ATOM 0 HZ3 TRP A 54 -2.826 -0.234 -0.615 1.00 51.23 H new ATOM 0 HH2 TRP A 54 -3.091 -1.823 -2.496 1.00 34.43 H new ATOM 821 N PHE A 55 0.213 3.263 0.382 1.00 60.24 N ATOM 822 CA PHE A 55 -1.155 3.582 0.781 1.00 52.00 C ATOM 823 C PHE A 55 -1.533 4.937 0.184 1.00 63.32 C ATOM 824 O PHE A 55 -2.515 5.007 -0.540 1.00 64.50 O ATOM 825 CB PHE A 55 -1.324 3.563 2.314 1.00 32.22 C ATOM 826 CG PHE A 55 -1.602 2.200 2.944 1.00 32.24 C ATOM 827 CD1 PHE A 55 -0.674 1.146 2.827 1.00 1.44 C ATOM 828 CD2 PHE A 55 -2.790 1.985 3.681 1.00 12.15 C ATOM 829 CE1 PHE A 55 -0.896 -0.077 3.480 1.00 53.33 C ATOM 830 CE2 PHE A 55 -3.025 0.745 4.312 1.00 20.32 C ATOM 831 CZ PHE A 55 -2.063 -0.270 4.226 1.00 62.31 C ATOM 0 H PHE A 55 0.836 3.079 1.168 1.00 60.24 H new ATOM 0 HA PHE A 55 -1.831 2.818 0.397 1.00 52.00 H new ATOM 0 HB2 PHE A 55 -0.418 3.970 2.764 1.00 32.22 H new ATOM 0 HB3 PHE A 55 -2.141 4.235 2.577 1.00 32.22 H new ATOM 0 HD1 PHE A 55 0.216 1.280 2.230 1.00 1.44 H new ATOM 0 HD2 PHE A 55 -3.522 2.775 3.761 1.00 12.15 H new ATOM 0 HE1 PHE A 55 -0.165 -0.869 3.406 1.00 53.33 H new ATOM 0 HE2 PHE A 55 -3.942 0.579 4.858 1.00 20.32 H new ATOM 0 HZ PHE A 55 -2.224 -1.207 4.739 1.00 62.31 H new ATOM 840 N GLN A 56 -0.720 5.979 0.394 1.00 72.22 N ATOM 841 CA GLN A 56 -0.890 7.322 -0.153 1.00 72.43 C ATOM 842 C GLN A 56 -1.237 7.272 -1.648 1.00 24.32 C ATOM 843 O GLN A 56 -2.211 7.898 -2.070 1.00 3.32 O ATOM 844 CB GLN A 56 0.382 8.164 0.117 1.00 72.24 C ATOM 845 CG GLN A 56 0.393 8.957 1.440 1.00 45.14 C ATOM 846 CD GLN A 56 1.169 10.274 1.331 1.00 33.45 C ATOM 847 OE1 GLN A 56 0.662 11.339 1.682 1.00 51.04 O ATOM 848 NE2 GLN A 56 2.409 10.266 0.871 1.00 11.33 N ATOM 0 H GLN A 56 0.112 5.901 0.978 1.00 72.22 H new ATOM 0 HA GLN A 56 -1.729 7.804 0.348 1.00 72.43 H new ATOM 0 HB2 GLN A 56 1.245 7.498 0.107 1.00 72.24 H new ATOM 0 HB3 GLN A 56 0.512 8.866 -0.707 1.00 72.24 H new ATOM 0 HG2 GLN A 56 -0.633 9.168 1.741 1.00 45.14 H new ATOM 0 HG3 GLN A 56 0.836 8.343 2.224 1.00 45.14 H new ATOM 0 HE21 GLN A 56 2.838 9.389 0.578 1.00 11.33 H new ATOM 0 HE22 GLN A 56 2.936 11.137 0.810 1.00 11.33 H new ATOM 855 N ASN A 57 -0.479 6.516 -2.452 1.00 21.42 N ATOM 856 CA ASN A 57 -0.679 6.455 -3.897 1.00 33.32 C ATOM 857 C ASN A 57 -2.050 5.861 -4.212 1.00 53.21 C ATOM 858 O ASN A 57 -2.844 6.459 -4.940 1.00 72.52 O ATOM 859 CB ASN A 57 0.425 5.617 -4.568 1.00 14.01 C ATOM 860 CG ASN A 57 1.444 6.461 -5.315 1.00 25.13 C ATOM 861 OD1 ASN A 57 1.091 7.316 -6.128 1.00 64.22 O ATOM 862 ND2 ASN A 57 2.724 6.218 -5.085 1.00 51.00 N ATOM 0 H ASN A 57 0.287 5.932 -2.116 1.00 21.42 H new ATOM 0 HA ASN A 57 -0.629 7.469 -4.293 1.00 33.32 H new ATOM 0 HB2 ASN A 57 0.938 5.027 -3.808 1.00 14.01 H new ATOM 0 HB3 ASN A 57 -0.033 4.913 -5.262 1.00 14.01 H new ATOM 0 HD21 ASN A 57 3.441 6.743 -5.585 1.00 51.00 H new ATOM 0 HD22 ASN A 57 2.994 5.505 -4.407 1.00 51.00 H new ATOM 868 N ARG A 58 -2.336 4.684 -3.657 1.00 2.23 N ATOM 869 CA ARG A 58 -3.585 3.961 -3.875 1.00 30.51 C ATOM 870 C ARG A 58 -4.771 4.806 -3.429 1.00 10.03 C ATOM 871 O ARG A 58 -5.764 4.906 -4.149 1.00 44.23 O ATOM 872 CB ARG A 58 -3.500 2.613 -3.134 1.00 13.24 C ATOM 873 CG ARG A 58 -3.453 1.411 -4.097 1.00 63.32 C ATOM 874 CD ARG A 58 -4.800 0.681 -4.184 1.00 54.33 C ATOM 875 NE ARG A 58 -4.688 -0.624 -4.859 1.00 64.31 N ATOM 876 CZ ARG A 58 -5.622 -1.582 -4.860 1.00 14.24 C ATOM 877 NH1 ARG A 58 -6.813 -1.358 -4.309 1.00 40.22 N ATOM 878 NH2 ARG A 58 -5.376 -2.756 -5.419 1.00 31.52 N ATOM 0 H ARG A 58 -1.693 4.198 -3.032 1.00 2.23 H new ATOM 0 HA ARG A 58 -3.737 3.760 -4.935 1.00 30.51 H new ATOM 0 HB2 ARG A 58 -2.611 2.604 -2.504 1.00 13.24 H new ATOM 0 HB3 ARG A 58 -4.360 2.511 -2.473 1.00 13.24 H new ATOM 0 HG2 ARG A 58 -3.164 1.755 -5.090 1.00 63.32 H new ATOM 0 HG3 ARG A 58 -2.685 0.713 -3.766 1.00 63.32 H new ATOM 0 HD2 ARG A 58 -5.197 0.535 -3.179 1.00 54.33 H new ATOM 0 HD3 ARG A 58 -5.514 1.305 -4.721 1.00 54.33 H new ATOM 0 HE ARG A 58 -3.825 -0.813 -5.369 1.00 64.31 H new ATOM 0 HH11 ARG A 58 -7.016 -0.453 -3.884 1.00 40.22 H new ATOM 0 HH12 ARG A 58 -7.522 -2.091 -4.312 1.00 40.22 H new ATOM 0 HH21 ARG A 58 -4.470 -2.935 -5.852 1.00 31.52 H new ATOM 0 HH22 ARG A 58 -6.092 -3.482 -5.416 1.00 31.52 H new ATOM 889 N ARG A 59 -4.677 5.452 -2.268 1.00 20.54 N ATOM 890 CA ARG A 59 -5.734 6.295 -1.724 1.00 72.12 C ATOM 891 C ARG A 59 -6.033 7.485 -2.631 1.00 14.24 C ATOM 892 O ARG A 59 -7.189 7.914 -2.669 1.00 10.34 O ATOM 893 CB ARG A 59 -5.354 6.748 -0.305 1.00 60.23 C ATOM 894 CG ARG A 59 -6.412 6.422 0.760 1.00 15.04 C ATOM 895 CD ARG A 59 -5.753 6.195 2.128 1.00 64.43 C ATOM 896 NE ARG A 59 -4.846 7.299 2.474 1.00 62.13 N ATOM 897 CZ ARG A 59 -3.914 7.310 3.428 1.00 71.10 C ATOM 898 NH1 ARG A 59 -3.768 6.273 4.248 1.00 11.05 N ATOM 899 NH2 ARG A 59 -3.161 8.399 3.541 1.00 15.45 N ATOM 0 H ARG A 59 -3.851 5.402 -1.672 1.00 20.54 H new ATOM 0 HA ARG A 59 -6.651 5.709 -1.671 1.00 72.12 H new ATOM 0 HB2 ARG A 59 -4.413 6.275 -0.024 1.00 60.23 H new ATOM 0 HB3 ARG A 59 -5.181 7.824 -0.313 1.00 60.23 H new ATOM 0 HG2 ARG A 59 -7.130 7.239 0.828 1.00 15.04 H new ATOM 0 HG3 ARG A 59 -6.968 5.532 0.467 1.00 15.04 H new ATOM 0 HD2 ARG A 59 -6.523 6.101 2.894 1.00 64.43 H new ATOM 0 HD3 ARG A 59 -5.199 5.256 2.116 1.00 64.43 H new ATOM 0 HE ARG A 59 -4.940 8.152 1.923 1.00 62.13 H new ATOM 0 HH11 ARG A 59 -4.373 5.457 4.151 1.00 11.05 H new ATOM 0 HH12 ARG A 59 -3.051 6.294 4.974 1.00 11.05 H new ATOM 0 HH21 ARG A 59 -3.307 9.188 2.911 1.00 15.45 H new ATOM 0 HH22 ARG A 59 -2.437 8.446 4.258 1.00 15.45 H new ATOM 910 N ALA A 60 -5.052 8.023 -3.365 1.00 3.24 N ATOM 911 CA ALA A 60 -5.321 9.044 -4.374 1.00 4.02 C ATOM 912 C ALA A 60 -6.225 8.462 -5.462 1.00 21.42 C ATOM 913 O ALA A 60 -7.318 8.977 -5.692 1.00 50.03 O ATOM 914 CB ALA A 60 -4.022 9.612 -4.954 1.00 3.32 C ATOM 0 H ALA A 60 -4.069 7.767 -3.277 1.00 3.24 H new ATOM 0 HA ALA A 60 -5.841 9.879 -3.904 1.00 4.02 H new ATOM 0 HB1 ALA A 60 -4.258 10.369 -5.702 1.00 3.32 H new ATOM 0 HB2 ALA A 60 -3.433 10.062 -4.155 1.00 3.32 H new ATOM 0 HB3 ALA A 60 -3.449 8.809 -5.419 1.00 3.32 H new ATOM 920 N LYS A 61 -5.821 7.348 -6.089 1.00 43.12 N ATOM 921 CA LYS A 61 -6.626 6.689 -7.123 1.00 63.22 C ATOM 922 C LYS A 61 -8.025 6.356 -6.594 1.00 5.12 C ATOM 923 O LYS A 61 -9.000 6.585 -7.302 1.00 62.55 O ATOM 924 CB LYS A 61 -5.886 5.456 -7.679 1.00 72.32 C ATOM 925 CG LYS A 61 -6.511 4.915 -8.982 1.00 50.21 C ATOM 926 CD LYS A 61 -5.760 3.676 -9.493 1.00 41.01 C ATOM 927 CE LYS A 61 -6.292 3.100 -10.824 1.00 10.21 C ATOM 928 NZ LYS A 61 -5.650 3.676 -12.029 1.00 64.11 N ATOM 0 H LYS A 61 -4.934 6.883 -5.895 1.00 43.12 H new ATOM 0 HA LYS A 61 -6.766 7.376 -7.957 1.00 63.22 H new ATOM 0 HB2 LYS A 61 -4.844 5.717 -7.863 1.00 72.32 H new ATOM 0 HB3 LYS A 61 -5.889 4.667 -6.926 1.00 72.32 H new ATOM 0 HG2 LYS A 61 -7.557 4.662 -8.808 1.00 50.21 H new ATOM 0 HG3 LYS A 61 -6.494 5.693 -9.745 1.00 50.21 H new ATOM 0 HD2 LYS A 61 -4.708 3.932 -9.619 1.00 41.01 H new ATOM 0 HD3 LYS A 61 -5.810 2.898 -8.731 1.00 41.01 H new ATOM 0 HE2 LYS A 61 -6.143 2.020 -10.826 1.00 10.21 H new ATOM 0 HE3 LYS A 61 -7.367 3.273 -10.879 1.00 10.21 H new ATOM 0 HZ1 LYS A 61 -6.058 3.241 -12.881 1.00 64.11 H new ATOM 0 HZ2 LYS A 61 -5.813 4.703 -12.052 1.00 64.11 H new ATOM 0 HZ3 LYS A 61 -4.627 3.489 -12.001 1.00 64.11 H new ATOM 938 N TRP A 62 -8.149 5.893 -5.347 1.00 73.21 N ATOM 939 CA TRP A 62 -9.425 5.583 -4.702 1.00 43.24 C ATOM 940 C TRP A 62 -10.338 6.806 -4.589 1.00 1.04 C ATOM 941 O TRP A 62 -11.546 6.672 -4.799 1.00 52.21 O ATOM 942 CB TRP A 62 -9.159 4.967 -3.325 1.00 53.15 C ATOM 943 CG TRP A 62 -10.331 4.874 -2.395 1.00 60.53 C ATOM 944 CD1 TRP A 62 -11.381 4.029 -2.508 1.00 41.42 C ATOM 945 CD2 TRP A 62 -10.585 5.662 -1.192 1.00 63.34 C ATOM 946 NE1 TRP A 62 -12.247 4.234 -1.452 1.00 64.25 N ATOM 947 CE2 TRP A 62 -11.798 5.213 -0.598 1.00 12.12 C ATOM 948 CE3 TRP A 62 -9.895 6.703 -0.534 1.00 12.24 C ATOM 949 CZ2 TRP A 62 -12.297 5.755 0.596 1.00 11.32 C ATOM 950 CZ3 TRP A 62 -10.378 7.246 0.671 1.00 31.40 C ATOM 951 CH2 TRP A 62 -11.573 6.772 1.241 1.00 2.24 C ATOM 0 H TRP A 62 -7.344 5.720 -4.745 1.00 73.21 H new ATOM 0 HA TRP A 62 -9.954 4.865 -5.329 1.00 43.24 H new ATOM 0 HB2 TRP A 62 -8.760 3.963 -3.472 1.00 53.15 H new ATOM 0 HB3 TRP A 62 -8.380 5.551 -2.835 1.00 53.15 H new ATOM 0 HD1 TRP A 62 -11.520 3.308 -3.299 1.00 41.42 H new ATOM 0 HE1 TRP A 62 -13.118 3.719 -1.321 1.00 64.25 H new ATOM 0 HE3 TRP A 62 -8.982 7.089 -0.962 1.00 12.24 H new ATOM 0 HZ2 TRP A 62 -13.226 5.395 1.014 1.00 11.32 H new ATOM 0 HZ3 TRP A 62 -9.826 8.034 1.162 1.00 31.40 H new ATOM 0 HH2 TRP A 62 -11.933 7.188 2.171 1.00 2.24 H new ATOM 961 N LYS A 63 -9.810 8.008 -4.314 1.00 53.33 N ATOM 962 CA LYS A 63 -10.652 9.207 -4.276 1.00 42.25 C ATOM 963 C LYS A 63 -11.380 9.423 -5.593 1.00 23.53 C ATOM 964 O LYS A 63 -12.515 9.890 -5.560 1.00 51.31 O ATOM 965 CB LYS A 63 -9.892 10.477 -3.862 1.00 45.25 C ATOM 966 CG LYS A 63 -9.436 10.440 -2.392 1.00 14.23 C ATOM 967 CD LYS A 63 -9.690 11.782 -1.682 1.00 42.04 C ATOM 968 CE LYS A 63 -9.243 11.767 -0.215 1.00 52.42 C ATOM 969 NZ LYS A 63 -9.670 12.998 0.486 1.00 33.54 N ATOM 0 H LYS A 63 -8.822 8.172 -4.118 1.00 53.33 H new ATOM 0 HA LYS A 63 -11.390 9.019 -3.497 1.00 42.25 H new ATOM 0 HB2 LYS A 63 -9.021 10.601 -4.506 1.00 45.25 H new ATOM 0 HB3 LYS A 63 -10.531 11.346 -4.019 1.00 45.25 H new ATOM 0 HG2 LYS A 63 -9.965 9.645 -1.867 1.00 14.23 H new ATOM 0 HG3 LYS A 63 -8.374 10.200 -2.347 1.00 14.23 H new ATOM 0 HD2 LYS A 63 -9.161 12.575 -2.211 1.00 42.04 H new ATOM 0 HD3 LYS A 63 -10.753 12.020 -1.732 1.00 42.04 H new ATOM 0 HE2 LYS A 63 -9.662 10.895 0.287 1.00 52.42 H new ATOM 0 HE3 LYS A 63 -8.158 11.673 -0.163 1.00 52.42 H new ATOM 0 HZ1 LYS A 63 -9.354 12.961 1.476 1.00 33.54 H new ATOM 0 HZ2 LYS A 63 -9.249 13.827 0.019 1.00 33.54 H new ATOM 0 HZ3 LYS A 63 -10.707 13.073 0.456 1.00 33.54 H new