USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 393 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 12 TYR OH : rot 31:sc= 0.8 USER MOD Single : A 15 THR OG1 : rot 36:sc= 0.0853 USER MOD Single : A 18 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0346) USER MOD Single : A 20 LYS NZ :NH3+ 171:sc=-0.00859 (180deg=-0.158) USER MOD Single : A 23 GLN : amide:sc= -0.203 X(o=-0.2,f=-0.075) USER MOD Single : A 24 THR OG1 : rot 171:sc= 0.539 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -1.09! K(o=-1.1!,f=-1.7) USER MOD Single : A 34 HIS : no HD1:sc= -0.418 K(o=-0.42,f=-1.2) USER MOD Single : A 36 LYS NZ :NH3+ -172:sc= -0.0136 (180deg=-0.0982) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 13:sc= 0.909 USER MOD Single : A 44 HIS : no HD1:sc= -0.97 K(o=-0.97,f=-1.7!) USER MOD Single : A 46 THR OG1 : rot -76:sc= -0.191 USER MOD Single : A 48 GLN : amide:sc= 0.313 X(o=0.31,f=-0.18) USER MOD Single : A 51 MET CE :methyl 155:sc= -0.222 (180deg=-0.917) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ -178:sc= 1.17 (180deg=1.17) USER MOD Single : A 57 TYR OH : rot 55:sc= 0.699 USER MOD ----------------------------------------------------------------- ATOM 157 N GLU A 10 -10.945 -8.080 0.289 1.00 61.52 N ATOM 158 CA GLU A 10 -10.241 -7.457 1.421 1.00 23.33 C ATOM 159 C GLU A 10 -8.768 -7.150 1.088 1.00 13.33 C ATOM 160 O GLU A 10 -8.098 -7.937 0.410 1.00 53.40 O ATOM 161 CB GLU A 10 -10.324 -8.391 2.640 1.00 42.10 C ATOM 162 CG GLU A 10 -9.769 -7.797 3.927 1.00 33.43 C ATOM 163 CD GLU A 10 -9.796 -8.781 5.087 1.00 15.51 C ATOM 164 OE1 GLU A 10 -10.867 -8.951 5.708 1.00 4.34 O ATOM 165 OE2 GLU A 10 -8.748 -9.397 5.377 1.00 74.32 O ATOM 0 HA GLU A 10 -10.725 -6.506 1.642 1.00 23.33 H new ATOM 0 HB2 GLU A 10 -11.366 -8.666 2.801 1.00 42.10 H new ATOM 0 HB3 GLU A 10 -9.783 -9.310 2.416 1.00 42.10 H new ATOM 0 HG2 GLU A 10 -8.743 -7.469 3.758 1.00 33.43 H new ATOM 0 HG3 GLU A 10 -10.347 -6.912 4.193 1.00 33.43 H new ATOM 172 N ALA A 11 -8.273 -6.007 1.572 1.00 32.20 N ATOM 173 CA ALA A 11 -6.880 -5.592 1.336 1.00 63.15 C ATOM 174 C ALA A 11 -6.239 -4.999 2.606 1.00 55.11 C ATOM 175 O ALA A 11 -6.938 -4.599 3.537 1.00 31.14 O ATOM 176 CB ALA A 11 -6.822 -4.582 0.195 1.00 72.02 C ATOM 0 H ALA A 11 -8.815 -5.349 2.132 1.00 32.20 H new ATOM 0 HA ALA A 11 -6.309 -6.479 1.062 1.00 63.15 H new ATOM 0 HB1 ALA A 11 -5.788 -4.281 0.028 1.00 72.02 H new ATOM 0 HB2 ALA A 11 -7.219 -5.036 -0.713 1.00 72.02 H new ATOM 0 HB3 ALA A 11 -7.418 -3.706 0.454 1.00 72.02 H new ATOM 182 N TYR A 12 -4.907 -4.929 2.637 1.00 64.35 N ATOM 183 CA TYR A 12 -4.183 -4.393 3.799 1.00 40.24 C ATOM 184 C TYR A 12 -2.958 -3.556 3.379 1.00 15.22 C ATOM 185 O TYR A 12 -2.245 -3.898 2.433 1.00 1.32 O ATOM 186 CB TYR A 12 -3.761 -5.535 4.741 1.00 71.41 C ATOM 187 CG TYR A 12 -2.886 -6.601 4.092 1.00 60.40 C ATOM 188 CD1 TYR A 12 -3.443 -7.611 3.307 1.00 61.41 C ATOM 189 CD2 TYR A 12 -1.504 -6.602 4.268 1.00 3.11 C ATOM 190 CE1 TYR A 12 -2.652 -8.586 2.728 1.00 24.13 C ATOM 191 CE2 TYR A 12 -0.709 -7.575 3.689 1.00 44.11 C ATOM 192 CZ TYR A 12 -1.288 -8.562 2.918 1.00 55.42 C ATOM 193 OH TYR A 12 -0.496 -9.532 2.343 1.00 43.00 O ATOM 0 H TYR A 12 -4.305 -5.236 1.873 1.00 64.35 H new ATOM 0 HA TYR A 12 -4.863 -3.728 4.331 1.00 40.24 H new ATOM 0 HB2 TYR A 12 -3.224 -5.110 5.589 1.00 71.41 H new ATOM 0 HB3 TYR A 12 -4.658 -6.011 5.138 1.00 71.41 H new ATOM 0 HD1 TYR A 12 -4.511 -7.632 3.149 1.00 61.41 H new ATOM 0 HD2 TYR A 12 -1.045 -5.829 4.867 1.00 3.11 H new ATOM 0 HE1 TYR A 12 -3.102 -9.364 2.129 1.00 24.13 H new ATOM 0 HE2 TYR A 12 0.360 -7.562 3.840 1.00 44.11 H new ATOM 0 HH TYR A 12 -0.901 -9.828 1.501 1.00 43.00 H new ATOM 203 N ILE A 13 -2.721 -2.458 4.098 1.00 23.25 N ATOM 204 CA ILE A 13 -1.617 -1.535 3.791 1.00 24.34 C ATOM 205 C ILE A 13 -0.342 -1.883 4.583 1.00 32.54 C ATOM 206 O ILE A 13 -0.401 -2.187 5.775 1.00 74.32 O ATOM 207 CB ILE A 13 -2.026 -0.071 4.098 1.00 31.15 C ATOM 208 CG1 ILE A 13 -3.305 0.300 3.323 1.00 32.22 C ATOM 209 CG2 ILE A 13 -0.889 0.898 3.763 1.00 40.02 C ATOM 210 CD1 ILE A 13 -3.817 1.694 3.611 1.00 74.02 C ATOM 0 H ILE A 13 -3.281 -2.181 4.904 1.00 23.25 H new ATOM 0 HA ILE A 13 -1.402 -1.640 2.728 1.00 24.34 H new ATOM 0 HB ILE A 13 -2.231 0.011 5.165 1.00 31.15 H new ATOM 0 HG12 ILE A 13 -3.109 0.210 2.255 1.00 32.22 H new ATOM 0 HG13 ILE A 13 -4.086 -0.420 3.566 1.00 32.22 H new ATOM 0 HG21 ILE A 13 -1.202 1.918 3.988 1.00 40.02 H new ATOM 0 HG22 ILE A 13 -0.011 0.648 4.359 1.00 40.02 H new ATOM 0 HG23 ILE A 13 -0.644 0.819 2.704 1.00 40.02 H new ATOM 0 HD11 ILE A 13 -4.719 1.878 3.027 1.00 74.02 H new ATOM 0 HD12 ILE A 13 -4.047 1.785 4.673 1.00 74.02 H new ATOM 0 HD13 ILE A 13 -3.055 2.425 3.341 1.00 74.02 H new ATOM 222 N VAL A 14 0.808 -1.837 3.911 1.00 1.51 N ATOM 223 CA VAL A 14 2.111 -2.090 4.546 1.00 73.14 C ATOM 224 C VAL A 14 3.064 -0.896 4.338 1.00 33.54 C ATOM 225 O VAL A 14 3.134 -0.328 3.247 1.00 44.44 O ATOM 226 CB VAL A 14 2.770 -3.378 3.984 1.00 11.40 C ATOM 227 CG1 VAL A 14 4.088 -3.671 4.696 1.00 35.41 C ATOM 228 CG2 VAL A 14 1.815 -4.568 4.093 1.00 74.15 C ATOM 0 H VAL A 14 0.868 -1.625 2.915 1.00 1.51 H new ATOM 0 HA VAL A 14 1.930 -2.224 5.613 1.00 73.14 H new ATOM 0 HB VAL A 14 2.987 -3.214 2.929 1.00 11.40 H new ATOM 0 HG11 VAL A 14 4.530 -4.578 4.284 1.00 35.41 H new ATOM 0 HG12 VAL A 14 4.773 -2.836 4.552 1.00 35.41 H new ATOM 0 HG13 VAL A 14 3.903 -3.809 5.761 1.00 35.41 H new ATOM 0 HG21 VAL A 14 2.298 -5.460 3.693 1.00 74.15 H new ATOM 0 HG22 VAL A 14 1.557 -4.733 5.139 1.00 74.15 H new ATOM 0 HG23 VAL A 14 0.909 -4.360 3.524 1.00 74.15 H new ATOM 238 N THR A 15 3.797 -0.516 5.385 1.00 75.15 N ATOM 239 CA THR A 15 4.701 0.643 5.321 1.00 24.22 C ATOM 240 C THR A 15 6.159 0.234 5.058 1.00 30.25 C ATOM 241 O THR A 15 6.708 -0.630 5.743 1.00 44.24 O ATOM 242 CB THR A 15 4.654 1.470 6.630 1.00 4.31 C ATOM 243 OG1 THR A 15 5.016 0.653 7.759 1.00 50.40 O ATOM 244 CG2 THR A 15 3.265 2.057 6.856 1.00 14.41 C ATOM 0 H THR A 15 3.786 -0.990 6.288 1.00 75.15 H new ATOM 0 HA THR A 15 4.347 1.248 4.486 1.00 24.22 H new ATOM 0 HB THR A 15 5.370 2.286 6.531 1.00 4.31 H new ATOM 0 HG1 THR A 15 5.717 0.022 7.494 1.00 50.40 H new ATOM 0 HG21 THR A 15 3.259 2.633 7.782 1.00 14.41 H new ATOM 0 HG22 THR A 15 3.005 2.709 6.022 1.00 14.41 H new ATOM 0 HG23 THR A 15 2.536 1.250 6.927 1.00 14.41 H new ATOM 252 N ILE A 16 6.784 0.876 4.068 1.00 54.14 N ATOM 253 CA ILE A 16 8.200 0.636 3.737 1.00 71.55 C ATOM 254 C ILE A 16 9.000 1.950 3.771 1.00 72.42 C ATOM 255 O ILE A 16 8.424 3.030 3.879 1.00 32.14 O ATOM 256 CB ILE A 16 8.356 -0.014 2.336 1.00 74.44 C ATOM 257 CG1 ILE A 16 7.811 0.922 1.242 1.00 72.22 C ATOM 258 CG2 ILE A 16 7.649 -1.370 2.289 1.00 21.21 C ATOM 259 CD1 ILE A 16 8.014 0.403 -0.166 1.00 33.31 C ATOM 0 H ILE A 16 6.332 1.572 3.475 1.00 54.14 H new ATOM 0 HA ILE A 16 8.590 -0.050 4.489 1.00 71.55 H new ATOM 0 HB ILE A 16 9.418 -0.177 2.149 1.00 74.44 H new ATOM 0 HG12 ILE A 16 6.746 1.080 1.410 1.00 72.22 H new ATOM 0 HG13 ILE A 16 8.296 1.894 1.334 1.00 72.22 H new ATOM 0 HG21 ILE A 16 7.770 -1.809 1.299 1.00 21.21 H new ATOM 0 HG22 ILE A 16 8.085 -2.034 3.036 1.00 21.21 H new ATOM 0 HG23 ILE A 16 6.588 -1.235 2.499 1.00 21.21 H new ATOM 0 HD11 ILE A 16 7.604 1.117 -0.880 1.00 33.31 H new ATOM 0 HD12 ILE A 16 9.079 0.272 -0.355 1.00 33.31 H new ATOM 0 HD13 ILE A 16 7.505 -0.554 -0.278 1.00 33.31 H new ATOM 271 N GLU A 17 10.327 1.861 3.658 1.00 65.03 N ATOM 272 CA GLU A 17 11.191 3.053 3.719 1.00 42.21 C ATOM 273 C GLU A 17 12.177 3.108 2.540 1.00 15.31 C ATOM 274 O GLU A 17 12.896 2.146 2.269 1.00 41.44 O ATOM 275 CB GLU A 17 11.971 3.074 5.041 1.00 52.31 C ATOM 276 CG GLU A 17 11.092 3.203 6.279 1.00 53.44 C ATOM 277 CD GLU A 17 11.897 3.211 7.568 1.00 14.42 C ATOM 278 OE1 GLU A 17 12.396 4.290 7.956 1.00 72.43 O ATOM 279 OE2 GLU A 17 12.037 2.138 8.197 1.00 54.22 O ATOM 0 H GLU A 17 10.829 0.983 3.524 1.00 65.03 H new ATOM 0 HA GLU A 17 10.543 3.927 3.658 1.00 42.21 H new ATOM 0 HB2 GLU A 17 12.558 2.159 5.119 1.00 52.31 H new ATOM 0 HB3 GLU A 17 12.677 3.905 5.021 1.00 52.31 H new ATOM 0 HG2 GLU A 17 10.510 4.122 6.213 1.00 53.44 H new ATOM 0 HG3 GLU A 17 10.382 2.377 6.304 1.00 53.44 H new ATOM 286 N LYS A 18 12.207 4.244 1.845 1.00 2.45 N ATOM 287 CA LYS A 18 13.141 4.460 0.727 1.00 73.25 C ATOM 288 C LYS A 18 14.054 5.671 1.002 1.00 23.24 C ATOM 289 O LYS A 18 13.818 6.430 1.939 1.00 24.40 O ATOM 290 CB LYS A 18 12.352 4.677 -0.576 1.00 31.15 C ATOM 291 CG LYS A 18 11.425 3.514 -0.936 1.00 10.41 C ATOM 292 CD LYS A 18 10.653 3.775 -2.227 1.00 50.43 C ATOM 293 CE LYS A 18 9.635 2.673 -2.515 1.00 4.41 C ATOM 294 NZ LYS A 18 10.278 1.345 -2.718 1.00 34.22 N ATOM 0 H LYS A 18 11.594 5.037 2.034 1.00 2.45 H new ATOM 0 HA LYS A 18 13.770 3.576 0.624 1.00 73.25 H new ATOM 0 HB2 LYS A 18 11.759 5.587 -0.484 1.00 31.15 H new ATOM 0 HB3 LYS A 18 13.055 4.836 -1.394 1.00 31.15 H new ATOM 0 HG2 LYS A 18 12.013 2.602 -1.043 1.00 10.41 H new ATOM 0 HG3 LYS A 18 10.721 3.346 -0.121 1.00 10.41 H new ATOM 0 HD2 LYS A 18 10.140 4.734 -2.155 1.00 50.43 H new ATOM 0 HD3 LYS A 18 11.353 3.850 -3.060 1.00 50.43 H new ATOM 0 HE2 LYS A 18 8.929 2.609 -1.687 1.00 4.41 H new ATOM 0 HE3 LYS A 18 9.061 2.935 -3.404 1.00 4.41 H new ATOM 0 HZ1 LYS A 18 9.554 0.645 -2.977 1.00 34.22 H new ATOM 0 HZ2 LYS A 18 10.982 1.413 -3.480 1.00 34.22 H new ATOM 0 HZ3 LYS A 18 10.748 1.049 -1.839 1.00 34.22 H new ATOM 308 N GLY A 19 15.089 5.853 0.186 1.00 24.41 N ATOM 309 CA GLY A 19 15.980 7.006 0.344 1.00 4.35 C ATOM 310 C GLY A 19 17.297 6.684 1.056 1.00 1.04 C ATOM 311 O GLY A 19 17.887 5.620 0.848 1.00 31.43 O ATOM 0 H GLY A 19 15.332 5.228 -0.582 1.00 24.41 H new ATOM 0 HA2 GLY A 19 16.203 7.417 -0.641 1.00 4.35 H new ATOM 0 HA3 GLY A 19 15.457 7.782 0.903 1.00 4.35 H new ATOM 315 N LYS A 20 17.758 7.610 1.900 1.00 60.30 N ATOM 316 CA LYS A 20 19.074 7.499 2.547 1.00 23.23 C ATOM 317 C LYS A 20 18.978 6.855 3.944 1.00 32.04 C ATOM 318 O LYS A 20 18.044 7.129 4.697 1.00 24.02 O ATOM 319 CB LYS A 20 19.714 8.895 2.669 1.00 52.15 C ATOM 320 CG LYS A 20 19.930 9.594 1.330 1.00 31.21 C ATOM 321 CD LYS A 20 20.515 10.997 1.503 1.00 2.34 C ATOM 322 CE LYS A 20 20.790 11.667 0.158 1.00 4.20 C ATOM 323 NZ LYS A 20 19.558 11.789 -0.669 1.00 5.52 N ATOM 0 H LYS A 20 17.239 8.450 2.154 1.00 60.30 H new ATOM 0 HA LYS A 20 19.693 6.854 1.923 1.00 23.23 H new ATOM 0 HB2 LYS A 20 19.080 9.521 3.297 1.00 52.15 H new ATOM 0 HB3 LYS A 20 20.673 8.801 3.178 1.00 52.15 H new ATOM 0 HG2 LYS A 20 20.600 8.996 0.713 1.00 31.21 H new ATOM 0 HG3 LYS A 20 18.981 9.660 0.798 1.00 31.21 H new ATOM 0 HD2 LYS A 20 19.823 11.611 2.080 1.00 2.34 H new ATOM 0 HD3 LYS A 20 21.441 10.937 2.075 1.00 2.34 H new ATOM 0 HE2 LYS A 20 21.213 12.658 0.327 1.00 4.20 H new ATOM 0 HE3 LYS A 20 21.537 11.090 -0.388 1.00 4.20 H new ATOM 0 HZ1 LYS A 20 19.756 12.381 -1.501 1.00 5.52 H new ATOM 0 HZ2 LYS A 20 19.254 10.844 -0.980 1.00 5.52 H new ATOM 0 HZ3 LYS A 20 18.803 12.227 -0.104 1.00 5.52 H new ATOM 337 N PRO A 21 19.953 5.995 4.319 1.00 22.43 N ATOM 338 CA PRO A 21 20.013 5.401 5.669 1.00 45.00 C ATOM 339 C PRO A 21 20.025 6.476 6.770 1.00 72.41 C ATOM 340 O PRO A 21 21.062 7.086 7.055 1.00 22.42 O ATOM 341 CB PRO A 21 21.334 4.602 5.660 1.00 43.50 C ATOM 342 CG PRO A 21 22.095 5.113 4.478 1.00 31.13 C ATOM 343 CD PRO A 21 21.058 5.525 3.470 1.00 32.41 C ATOM 0 HA PRO A 21 19.142 4.783 5.886 1.00 45.00 H new ATOM 0 HB2 PRO A 21 21.892 4.755 6.584 1.00 43.50 H new ATOM 0 HB3 PRO A 21 21.146 3.532 5.574 1.00 43.50 H new ATOM 0 HG2 PRO A 21 22.728 5.956 4.755 1.00 31.13 H new ATOM 0 HG3 PRO A 21 22.750 4.343 4.072 1.00 31.13 H new ATOM 0 HD2 PRO A 21 21.424 6.311 2.810 1.00 32.41 H new ATOM 0 HD3 PRO A 21 20.756 4.692 2.836 1.00 32.41 H new ATOM 351 N GLY A 22 18.858 6.714 7.368 1.00 34.44 N ATOM 352 CA GLY A 22 18.692 7.804 8.326 1.00 43.24 C ATOM 353 C GLY A 22 17.701 8.847 7.821 1.00 3.15 C ATOM 354 O GLY A 22 16.750 9.207 8.516 1.00 2.12 O ATOM 0 H GLY A 22 18.014 6.166 7.205 1.00 34.44 H new ATOM 0 HA2 GLY A 22 18.346 7.403 9.278 1.00 43.24 H new ATOM 0 HA3 GLY A 22 19.656 8.277 8.511 1.00 43.24 H new ATOM 358 N GLN A 23 17.930 9.338 6.605 1.00 13.22 N ATOM 359 CA GLN A 23 16.988 10.237 5.934 1.00 43.44 C ATOM 360 C GLN A 23 16.126 9.464 4.925 1.00 30.51 C ATOM 361 O GLN A 23 16.382 9.487 3.717 1.00 41.54 O ATOM 362 CB GLN A 23 17.741 11.374 5.229 1.00 33.20 C ATOM 363 CG GLN A 23 18.527 12.273 6.176 1.00 22.11 C ATOM 364 CD GLN A 23 17.638 13.011 7.161 1.00 33.50 C ATOM 365 OE1 GLN A 23 17.177 14.116 6.898 1.00 34.04 O ATOM 366 NE2 GLN A 23 17.387 12.405 8.301 1.00 53.02 N ATOM 0 H GLN A 23 18.766 9.128 6.059 1.00 13.22 H new ATOM 0 HA GLN A 23 16.331 10.669 6.689 1.00 43.44 H new ATOM 0 HB2 GLN A 23 18.426 10.945 4.498 1.00 33.20 H new ATOM 0 HB3 GLN A 23 17.026 11.982 4.676 1.00 33.20 H new ATOM 0 HG2 GLN A 23 19.249 11.670 6.727 1.00 22.11 H new ATOM 0 HG3 GLN A 23 19.096 12.998 5.593 1.00 22.11 H new ATOM 0 HE21 GLN A 23 17.786 11.485 8.489 1.00 53.02 H new ATOM 0 HE22 GLN A 23 16.793 12.855 8.998 1.00 53.02 H new ATOM 375 N THR A 24 15.123 8.755 5.430 1.00 43.40 N ATOM 376 CA THR A 24 14.252 7.928 4.587 1.00 1.14 C ATOM 377 C THR A 24 12.869 8.558 4.395 1.00 33.44 C ATOM 378 O THR A 24 12.481 9.485 5.111 1.00 13.12 O ATOM 379 CB THR A 24 14.056 6.505 5.172 1.00 2.11 C ATOM 380 OG1 THR A 24 13.437 6.576 6.469 1.00 34.03 O ATOM 381 CG2 THR A 24 15.382 5.763 5.282 1.00 70.32 C ATOM 0 H THR A 24 14.888 8.733 6.422 1.00 43.40 H new ATOM 0 HA THR A 24 14.759 7.861 3.625 1.00 1.14 H new ATOM 0 HB THR A 24 13.408 5.956 4.489 1.00 2.11 H new ATOM 0 HG1 THR A 24 13.185 5.675 6.761 1.00 34.03 H new ATOM 0 HG21 THR A 24 15.210 4.769 5.695 1.00 70.32 H new ATOM 0 HG22 THR A 24 15.831 5.672 4.293 1.00 70.32 H new ATOM 0 HG23 THR A 24 16.055 6.316 5.936 1.00 70.32 H new ATOM 389 N VAL A 25 12.136 8.053 3.411 1.00 72.45 N ATOM 390 CA VAL A 25 10.745 8.441 3.180 1.00 43.51 C ATOM 391 C VAL A 25 9.844 7.200 3.255 1.00 22.24 C ATOM 392 O VAL A 25 10.009 6.254 2.480 1.00 3.01 O ATOM 393 CB VAL A 25 10.567 9.126 1.799 1.00 53.41 C ATOM 394 CG1 VAL A 25 9.115 9.557 1.594 1.00 34.41 C ATOM 395 CG2 VAL A 25 11.516 10.316 1.657 1.00 62.34 C ATOM 0 H VAL A 25 12.487 7.362 2.748 1.00 72.45 H new ATOM 0 HA VAL A 25 10.463 9.156 3.953 1.00 43.51 H new ATOM 0 HB VAL A 25 10.818 8.402 1.024 1.00 53.41 H new ATOM 0 HG11 VAL A 25 9.011 10.035 0.620 1.00 34.41 H new ATOM 0 HG12 VAL A 25 8.466 8.683 1.640 1.00 34.41 H new ATOM 0 HG13 VAL A 25 8.831 10.261 2.376 1.00 34.41 H new ATOM 0 HG21 VAL A 25 11.374 10.781 0.681 1.00 62.34 H new ATOM 0 HG22 VAL A 25 11.306 11.045 2.440 1.00 62.34 H new ATOM 0 HG23 VAL A 25 12.546 9.973 1.748 1.00 62.34 H new ATOM 405 N THR A 26 8.911 7.192 4.206 1.00 33.41 N ATOM 406 CA THR A 26 8.030 6.038 4.401 1.00 10.32 C ATOM 407 C THR A 26 6.934 5.974 3.328 1.00 3.32 C ATOM 408 O THR A 26 6.078 6.855 3.244 1.00 1.35 O ATOM 409 CB THR A 26 7.372 6.059 5.803 1.00 30.45 C ATOM 410 OG1 THR A 26 8.389 6.090 6.818 1.00 62.43 O ATOM 411 CG2 THR A 26 6.477 4.838 6.012 1.00 71.52 C ATOM 0 H THR A 26 8.745 7.965 4.850 1.00 33.41 H new ATOM 0 HA THR A 26 8.658 5.151 4.316 1.00 10.32 H new ATOM 0 HB THR A 26 6.753 6.954 5.873 1.00 30.45 H new ATOM 0 HG1 THR A 26 7.968 6.105 7.703 1.00 62.43 H new ATOM 0 HG21 THR A 26 6.029 4.881 7.005 1.00 71.52 H new ATOM 0 HG22 THR A 26 5.689 4.831 5.259 1.00 71.52 H new ATOM 0 HG23 THR A 26 7.073 3.930 5.922 1.00 71.52 H new ATOM 419 N TRP A 27 6.977 4.926 2.510 1.00 64.02 N ATOM 420 CA TRP A 27 5.973 4.696 1.464 1.00 54.12 C ATOM 421 C TRP A 27 4.897 3.709 1.933 1.00 2.42 C ATOM 422 O TRP A 27 5.158 2.832 2.757 1.00 74.23 O ATOM 423 CB TRP A 27 6.639 4.155 0.193 1.00 2.15 C ATOM 424 CG TRP A 27 7.339 5.199 -0.624 1.00 61.43 C ATOM 425 CD1 TRP A 27 8.528 5.810 -0.348 1.00 42.14 C ATOM 426 CD2 TRP A 27 6.888 5.742 -1.867 1.00 11.21 C ATOM 427 NE1 TRP A 27 8.839 6.699 -1.346 1.00 0.01 N ATOM 428 CE2 TRP A 27 7.847 6.676 -2.288 1.00 23.44 C ATOM 429 CE3 TRP A 27 5.761 5.524 -2.664 1.00 60.24 C ATOM 430 CZ2 TRP A 27 7.716 7.393 -3.472 1.00 34.31 C ATOM 431 CZ3 TRP A 27 5.632 6.234 -3.840 1.00 50.42 C ATOM 432 CH2 TRP A 27 6.605 7.160 -4.233 1.00 61.45 C ATOM 0 H TRP A 27 7.704 4.212 2.549 1.00 64.02 H new ATOM 0 HA TRP A 27 5.498 5.653 1.248 1.00 54.12 H new ATOM 0 HB2 TRP A 27 7.358 3.385 0.472 1.00 2.15 H new ATOM 0 HB3 TRP A 27 5.881 3.674 -0.425 1.00 2.15 H new ATOM 0 HD1 TRP A 27 9.134 5.622 0.526 1.00 42.14 H new ATOM 0 HE1 TRP A 27 9.675 7.283 -1.380 1.00 0.01 H new ATOM 0 HE3 TRP A 27 5.005 4.813 -2.365 1.00 60.24 H new ATOM 0 HZ2 TRP A 27 8.465 8.108 -3.779 1.00 34.31 H new ATOM 0 HZ3 TRP A 27 4.767 6.073 -4.467 1.00 50.42 H new ATOM 0 HH2 TRP A 27 6.475 7.702 -5.158 1.00 61.45 H new ATOM 443 N TYR A 28 3.692 3.856 1.395 1.00 73.01 N ATOM 444 CA TYR A 28 2.576 2.972 1.738 1.00 12.24 C ATOM 445 C TYR A 28 2.211 2.050 0.563 1.00 21.24 C ATOM 446 O TYR A 28 1.764 2.511 -0.491 1.00 72.44 O ATOM 447 CB TYR A 28 1.360 3.809 2.154 1.00 41.33 C ATOM 448 CG TYR A 28 1.617 4.695 3.359 1.00 61.43 C ATOM 449 CD1 TYR A 28 2.326 5.886 3.232 1.00 41.04 C ATOM 450 CD2 TYR A 28 1.157 4.342 4.624 1.00 50.32 C ATOM 451 CE1 TYR A 28 2.567 6.695 4.323 1.00 4.32 C ATOM 452 CE2 TYR A 28 1.397 5.150 5.721 1.00 53.30 C ATOM 453 CZ TYR A 28 2.101 6.323 5.564 1.00 10.12 C ATOM 454 OH TYR A 28 2.340 7.129 6.655 1.00 51.13 O ATOM 0 H TYR A 28 3.459 4.581 0.716 1.00 73.01 H new ATOM 0 HA TYR A 28 2.884 2.341 2.572 1.00 12.24 H new ATOM 0 HB2 TYR A 28 1.054 4.432 1.314 1.00 41.33 H new ATOM 0 HB3 TYR A 28 0.528 3.141 2.375 1.00 41.33 H new ATOM 0 HD1 TYR A 28 2.694 6.182 2.261 1.00 41.04 H new ATOM 0 HD2 TYR A 28 0.604 3.423 4.751 1.00 50.32 H new ATOM 0 HE1 TYR A 28 3.119 7.616 4.204 1.00 4.32 H new ATOM 0 HE2 TYR A 28 1.034 4.862 6.696 1.00 53.30 H new ATOM 0 HH TYR A 28 1.944 6.724 7.454 1.00 51.13 H new ATOM 464 N GLN A 29 2.406 0.750 0.760 1.00 5.33 N ATOM 465 CA GLN A 29 2.068 -0.258 -0.249 1.00 70.20 C ATOM 466 C GLN A 29 0.706 -0.897 0.046 1.00 71.11 C ATOM 467 O GLN A 29 0.446 -1.341 1.164 1.00 1.13 O ATOM 468 CB GLN A 29 3.134 -1.361 -0.288 1.00 34.20 C ATOM 469 CG GLN A 29 4.511 -0.891 -0.735 1.00 60.34 C ATOM 470 CD GLN A 29 5.500 -2.040 -0.860 1.00 23.20 C ATOM 471 OE1 GLN A 29 5.424 -3.029 -0.140 1.00 74.14 O ATOM 472 NE2 GLN A 29 6.429 -1.921 -1.786 1.00 33.24 N ATOM 0 H GLN A 29 2.800 0.363 1.617 1.00 5.33 H new ATOM 0 HA GLN A 29 2.026 0.247 -1.214 1.00 70.20 H new ATOM 0 HB2 GLN A 29 3.219 -1.802 0.705 1.00 34.20 H new ATOM 0 HB3 GLN A 29 2.798 -2.151 -0.960 1.00 34.20 H new ATOM 0 HG2 GLN A 29 4.425 -0.382 -1.695 1.00 60.34 H new ATOM 0 HG3 GLN A 29 4.893 -0.161 -0.021 1.00 60.34 H new ATOM 0 HE21 GLN A 29 6.464 -1.084 -2.369 1.00 33.24 H new ATOM 0 HE22 GLN A 29 7.113 -2.665 -1.921 1.00 33.24 H new ATOM 481 N LEU A 30 -0.160 -0.951 -0.961 1.00 4.51 N ATOM 482 CA LEU A 30 -1.454 -1.619 -0.817 1.00 22.23 C ATOM 483 C LEU A 30 -1.374 -3.083 -1.270 1.00 53.21 C ATOM 484 O LEU A 30 -1.262 -3.370 -2.462 1.00 53.41 O ATOM 485 CB LEU A 30 -2.535 -0.887 -1.622 1.00 40.40 C ATOM 486 CG LEU A 30 -3.944 -1.500 -1.519 1.00 2.31 C ATOM 487 CD1 LEU A 30 -4.437 -1.481 -0.074 1.00 65.33 C ATOM 488 CD2 LEU A 30 -4.916 -0.765 -2.438 1.00 41.23 C ATOM 0 H LEU A 30 0.007 -0.544 -1.881 1.00 4.51 H new ATOM 0 HA LEU A 30 -1.720 -1.596 0.240 1.00 22.23 H new ATOM 0 HB2 LEU A 30 -2.579 0.149 -1.286 1.00 40.40 H new ATOM 0 HB3 LEU A 30 -2.238 -0.869 -2.671 1.00 40.40 H new ATOM 0 HG LEU A 30 -3.892 -2.540 -1.842 1.00 2.31 H new ATOM 0 HD11 LEU A 30 -5.434 -1.919 -0.024 1.00 65.33 H new ATOM 0 HD12 LEU A 30 -3.756 -2.059 0.551 1.00 65.33 H new ATOM 0 HD13 LEU A 30 -4.474 -0.452 0.284 1.00 65.33 H new ATOM 0 HD21 LEU A 30 -5.906 -1.212 -2.352 1.00 41.23 H new ATOM 0 HD22 LEU A 30 -4.965 0.285 -2.150 1.00 41.23 H new ATOM 0 HD23 LEU A 30 -4.571 -0.843 -3.469 1.00 41.23 H new ATOM 500 N ARG A 31 -1.420 -4.003 -0.312 1.00 32.44 N ATOM 501 CA ARG A 31 -1.454 -5.437 -0.617 1.00 60.31 C ATOM 502 C ARG A 31 -2.874 -5.989 -0.443 1.00 14.51 C ATOM 503 O ARG A 31 -3.726 -5.355 0.172 1.00 33.42 O ATOM 504 CB ARG A 31 -0.487 -6.224 0.285 1.00 3.15 C ATOM 505 CG ARG A 31 0.993 -5.944 0.028 1.00 54.21 C ATOM 506 CD ARG A 31 1.882 -6.860 0.868 1.00 13.31 C ATOM 507 NE ARG A 31 3.305 -6.650 0.614 1.00 41.33 N ATOM 508 CZ ARG A 31 4.219 -7.573 0.772 1.00 71.41 C ATOM 509 NH1 ARG A 31 3.890 -8.775 1.130 1.00 53.11 N ATOM 510 NH2 ARG A 31 5.464 -7.294 0.564 1.00 43.25 N ATOM 0 H ARG A 31 -1.435 -3.785 0.684 1.00 32.44 H new ATOM 0 HA ARG A 31 -1.140 -5.559 -1.654 1.00 60.31 H new ATOM 0 HB2 ARG A 31 -0.712 -5.992 1.326 1.00 3.15 H new ATOM 0 HB3 ARG A 31 -0.671 -7.290 0.149 1.00 3.15 H new ATOM 0 HG2 ARG A 31 1.215 -6.087 -1.030 1.00 54.21 H new ATOM 0 HG3 ARG A 31 1.215 -4.903 0.262 1.00 54.21 H new ATOM 0 HD2 ARG A 31 1.677 -6.690 1.925 1.00 13.31 H new ATOM 0 HD3 ARG A 31 1.629 -7.899 0.657 1.00 13.31 H new ATOM 0 HE ARG A 31 3.604 -5.729 0.294 1.00 41.33 H new ATOM 0 HH11 ARG A 31 2.910 -9.009 1.291 1.00 53.11 H new ATOM 0 HH12 ARG A 31 4.611 -9.487 1.250 1.00 53.11 H new ATOM 0 HH21 ARG A 31 5.735 -6.354 0.276 1.00 43.25 H new ATOM 0 HH22 ARG A 31 6.176 -8.014 0.687 1.00 43.25 H new ATOM 524 N ALA A 32 -3.120 -7.172 -0.992 1.00 3.54 N ATOM 525 CA ALA A 32 -4.421 -7.835 -0.852 1.00 4.52 C ATOM 526 C ALA A 32 -4.266 -9.355 -0.734 1.00 53.50 C ATOM 527 O ALA A 32 -3.433 -9.953 -1.412 1.00 35.41 O ATOM 528 CB ALA A 32 -5.314 -7.487 -2.038 1.00 22.32 C ATOM 0 H ALA A 32 -2.438 -7.697 -1.540 1.00 3.54 H new ATOM 0 HA ALA A 32 -4.885 -7.475 0.066 1.00 4.52 H new ATOM 0 HB1 ALA A 32 -6.278 -7.984 -1.926 1.00 22.32 H new ATOM 0 HB2 ALA A 32 -5.464 -6.408 -2.076 1.00 22.32 H new ATOM 0 HB3 ALA A 32 -4.839 -7.820 -2.961 1.00 22.32 H new ATOM 534 N ASP A 33 -5.070 -9.973 0.129 1.00 33.23 N ATOM 535 CA ASP A 33 -5.075 -11.434 0.285 1.00 45.23 C ATOM 536 C ASP A 33 -5.532 -12.143 -1.002 1.00 1.02 C ATOM 537 O ASP A 33 -5.313 -13.344 -1.178 1.00 62.04 O ATOM 538 CB ASP A 33 -6.011 -11.830 1.429 1.00 34.32 C ATOM 539 CG ASP A 33 -5.623 -11.204 2.754 1.00 73.53 C ATOM 540 OD1 ASP A 33 -5.789 -9.977 2.901 1.00 60.12 O ATOM 541 OD2 ASP A 33 -5.186 -11.942 3.663 1.00 44.01 O ATOM 0 H ASP A 33 -5.730 -9.486 0.735 1.00 33.23 H new ATOM 0 HA ASP A 33 -4.053 -11.744 0.505 1.00 45.23 H new ATOM 0 HB2 ASP A 33 -7.029 -11.533 1.177 1.00 34.32 H new ATOM 0 HB3 ASP A 33 -6.011 -12.915 1.532 1.00 34.32 H new ATOM 546 N HIS A 34 -6.184 -11.393 -1.890 1.00 21.51 N ATOM 547 CA HIS A 34 -6.780 -11.965 -3.102 1.00 63.34 C ATOM 548 C HIS A 34 -6.322 -11.205 -4.366 1.00 32.42 C ATOM 549 O HIS A 34 -6.325 -9.972 -4.388 1.00 40.21 O ATOM 550 CB HIS A 34 -8.311 -11.919 -2.985 1.00 5.13 C ATOM 551 CG HIS A 34 -8.831 -12.556 -1.727 1.00 74.05 C ATOM 552 ND1 HIS A 34 -8.901 -11.889 -0.520 1.00 32.34 N ATOM 553 CD2 HIS A 34 -9.296 -13.805 -1.485 1.00 43.31 C ATOM 554 CE1 HIS A 34 -9.377 -12.699 0.403 1.00 53.43 C ATOM 555 NE2 HIS A 34 -9.626 -13.863 -0.155 1.00 71.10 N ATOM 0 H HIS A 34 -6.314 -10.386 -1.795 1.00 21.51 H new ATOM 0 HA HIS A 34 -6.447 -12.999 -3.197 1.00 63.34 H new ATOM 0 HB2 HIS A 34 -8.640 -10.880 -3.021 1.00 5.13 H new ATOM 0 HB3 HIS A 34 -8.750 -12.422 -3.847 1.00 5.13 H new ATOM 0 HD2 HIS A 34 -9.389 -14.605 -2.204 1.00 43.31 H new ATOM 0 HE1 HIS A 34 -9.536 -12.449 1.442 1.00 53.43 H new ATOM 0 HE2 HIS A 34 -10.004 -14.680 0.325 1.00 71.10 H new ATOM 564 N PRO A 35 -5.918 -11.924 -5.439 1.00 72.55 N ATOM 565 CA PRO A 35 -5.828 -13.397 -5.455 1.00 41.42 C ATOM 566 C PRO A 35 -4.573 -13.941 -4.738 1.00 42.33 C ATOM 567 O PRO A 35 -4.676 -14.788 -3.851 1.00 3.13 O ATOM 568 CB PRO A 35 -5.796 -13.728 -6.953 1.00 33.00 C ATOM 569 CG PRO A 35 -5.184 -12.529 -7.599 1.00 12.41 C ATOM 570 CD PRO A 35 -5.551 -11.337 -6.744 1.00 20.30 C ATOM 0 HA PRO A 35 -6.657 -13.858 -4.918 1.00 41.42 H new ATOM 0 HB2 PRO A 35 -5.207 -14.625 -7.147 1.00 33.00 H new ATOM 0 HB3 PRO A 35 -6.799 -13.915 -7.338 1.00 33.00 H new ATOM 0 HG2 PRO A 35 -4.102 -12.637 -7.667 1.00 12.41 H new ATOM 0 HG3 PRO A 35 -5.557 -12.405 -8.616 1.00 12.41 H new ATOM 0 HD2 PRO A 35 -4.715 -10.644 -6.648 1.00 20.30 H new ATOM 0 HD3 PRO A 35 -6.381 -10.778 -7.176 1.00 20.30 H new ATOM 578 N LYS A 36 -3.390 -13.453 -5.116 1.00 72.53 N ATOM 579 CA LYS A 36 -2.147 -13.862 -4.449 1.00 64.12 C ATOM 580 C LYS A 36 -1.994 -13.131 -3.102 1.00 20.01 C ATOM 581 O LYS A 36 -2.316 -11.953 -3.004 1.00 4.12 O ATOM 582 CB LYS A 36 -0.929 -13.561 -5.340 1.00 74.13 C ATOM 583 CG LYS A 36 -0.904 -14.330 -6.662 1.00 72.25 C ATOM 584 CD LYS A 36 -0.853 -15.845 -6.451 1.00 71.23 C ATOM 585 CE LYS A 36 0.368 -16.279 -5.644 1.00 45.13 C ATOM 586 NZ LYS A 36 1.644 -15.817 -6.246 1.00 31.14 N ATOM 0 H LYS A 36 -3.264 -12.781 -5.873 1.00 72.53 H new ATOM 0 HA LYS A 36 -2.197 -14.936 -4.269 1.00 64.12 H new ATOM 0 HB2 LYS A 36 -0.908 -12.493 -5.555 1.00 74.13 H new ATOM 0 HB3 LYS A 36 -0.021 -13.792 -4.783 1.00 74.13 H new ATOM 0 HG2 LYS A 36 -1.790 -14.076 -7.244 1.00 72.25 H new ATOM 0 HG3 LYS A 36 -0.038 -14.017 -7.246 1.00 72.25 H new ATOM 0 HD2 LYS A 36 -1.758 -16.168 -5.937 1.00 71.23 H new ATOM 0 HD3 LYS A 36 -0.841 -16.344 -7.420 1.00 71.23 H new ATOM 0 HE2 LYS A 36 0.286 -15.888 -4.630 1.00 45.13 H new ATOM 0 HE3 LYS A 36 0.380 -17.366 -5.566 1.00 45.13 H new ATOM 0 HZ1 LYS A 36 2.443 -16.249 -5.740 1.00 31.14 H new ATOM 0 HZ2 LYS A 36 1.677 -16.096 -7.247 1.00 31.14 H new ATOM 0 HZ3 LYS A 36 1.707 -14.781 -6.173 1.00 31.14 H new ATOM 600 N PRO A 37 -1.488 -13.812 -2.052 1.00 30.14 N ATOM 601 CA PRO A 37 -1.301 -13.193 -0.723 1.00 34.10 C ATOM 602 C PRO A 37 -0.422 -11.926 -0.770 1.00 12.44 C ATOM 603 O PRO A 37 -0.566 -11.025 0.059 1.00 4.42 O ATOM 604 CB PRO A 37 -0.625 -14.303 0.105 1.00 0.10 C ATOM 605 CG PRO A 37 -0.117 -15.289 -0.896 1.00 14.03 C ATOM 606 CD PRO A 37 -1.064 -15.222 -2.061 1.00 25.43 C ATOM 0 HA PRO A 37 -2.247 -12.852 -0.302 1.00 34.10 H new ATOM 0 HB2 PRO A 37 0.188 -13.902 0.710 1.00 0.10 H new ATOM 0 HB3 PRO A 37 -1.333 -14.768 0.791 1.00 0.10 H new ATOM 0 HG2 PRO A 37 0.899 -15.043 -1.205 1.00 14.03 H new ATOM 0 HG3 PRO A 37 -0.088 -16.294 -0.474 1.00 14.03 H new ATOM 0 HD2 PRO A 37 -0.575 -15.492 -2.997 1.00 25.43 H new ATOM 0 HD3 PRO A 37 -1.908 -15.900 -1.936 1.00 25.43 H new ATOM 614 N ASP A 38 0.484 -11.865 -1.746 1.00 40.21 N ATOM 615 CA ASP A 38 1.348 -10.692 -1.939 1.00 20.25 C ATOM 616 C ASP A 38 0.815 -9.769 -3.050 1.00 23.14 C ATOM 617 O ASP A 38 1.573 -8.984 -3.626 1.00 22.41 O ATOM 618 CB ASP A 38 2.771 -11.145 -2.282 1.00 13.45 C ATOM 619 CG ASP A 38 3.380 -11.996 -1.189 1.00 24.44 C ATOM 620 OD1 ASP A 38 3.868 -11.425 -0.194 1.00 72.40 O ATOM 621 OD2 ASP A 38 3.380 -13.238 -1.324 1.00 22.41 O ATOM 0 H ASP A 38 0.642 -12.615 -2.419 1.00 40.21 H new ATOM 0 HA ASP A 38 1.354 -10.126 -1.007 1.00 20.25 H new ATOM 0 HB2 ASP A 38 2.756 -11.710 -3.214 1.00 13.45 H new ATOM 0 HB3 ASP A 38 3.398 -10.270 -2.450 1.00 13.45 H new ATOM 626 N SER A 39 -0.485 -9.854 -3.336 1.00 40.03 N ATOM 627 CA SER A 39 -1.103 -9.040 -4.396 1.00 22.12 C ATOM 628 C SER A 39 -0.900 -7.539 -4.145 1.00 62.40 C ATOM 629 O SER A 39 -1.651 -6.914 -3.397 1.00 13.42 O ATOM 630 CB SER A 39 -2.604 -9.347 -4.514 1.00 70.21 C ATOM 631 OG SER A 39 -3.221 -8.565 -5.531 1.00 20.32 O ATOM 0 H SER A 39 -1.133 -10.475 -2.852 1.00 40.03 H new ATOM 0 HA SER A 39 -0.610 -9.301 -5.332 1.00 22.12 H new ATOM 0 HB2 SER A 39 -2.743 -10.406 -4.734 1.00 70.21 H new ATOM 0 HB3 SER A 39 -3.092 -9.153 -3.559 1.00 70.21 H new ATOM 0 HG SER A 39 -4.174 -8.786 -5.580 1.00 20.32 H new ATOM 637 N LEU A 40 0.142 -6.977 -4.755 1.00 62.34 N ATOM 638 CA LEU A 40 0.437 -5.547 -4.636 1.00 23.52 C ATOM 639 C LEU A 40 -0.360 -4.742 -5.672 1.00 71.34 C ATOM 640 O LEU A 40 -0.145 -4.880 -6.876 1.00 24.32 O ATOM 641 CB LEU A 40 1.943 -5.301 -4.821 1.00 1.10 C ATOM 642 CG LEU A 40 2.402 -3.836 -4.701 1.00 4.01 C ATOM 643 CD1 LEU A 40 2.079 -3.277 -3.318 1.00 33.04 C ATOM 644 CD2 LEU A 40 3.896 -3.713 -4.995 1.00 53.43 C ATOM 0 H LEU A 40 0.800 -7.492 -5.340 1.00 62.34 H new ATOM 0 HA LEU A 40 0.143 -5.216 -3.640 1.00 23.52 H new ATOM 0 HB2 LEU A 40 2.482 -5.893 -4.081 1.00 1.10 H new ATOM 0 HB3 LEU A 40 2.235 -5.674 -5.802 1.00 1.10 H new ATOM 0 HG LEU A 40 1.857 -3.249 -5.441 1.00 4.01 H new ATOM 0 HD11 LEU A 40 2.413 -2.241 -3.257 1.00 33.04 H new ATOM 0 HD12 LEU A 40 1.003 -3.322 -3.149 1.00 33.04 H new ATOM 0 HD13 LEU A 40 2.590 -3.868 -2.558 1.00 33.04 H new ATOM 0 HD21 LEU A 40 4.200 -2.670 -4.905 1.00 53.43 H new ATOM 0 HD22 LEU A 40 4.458 -4.318 -4.283 1.00 53.43 H new ATOM 0 HD23 LEU A 40 4.098 -4.063 -6.007 1.00 53.43 H new ATOM 656 N ILE A 41 -1.287 -3.913 -5.198 1.00 62.43 N ATOM 657 CA ILE A 41 -2.127 -3.107 -6.087 1.00 12.41 C ATOM 658 C ILE A 41 -1.396 -1.836 -6.561 1.00 40.51 C ATOM 659 O ILE A 41 -1.251 -1.609 -7.762 1.00 4.12 O ATOM 660 CB ILE A 41 -3.452 -2.700 -5.386 1.00 12.31 C ATOM 661 CG1 ILE A 41 -4.181 -3.941 -4.834 1.00 50.25 C ATOM 662 CG2 ILE A 41 -4.357 -1.923 -6.347 1.00 25.32 C ATOM 663 CD1 ILE A 41 -4.573 -4.952 -5.895 1.00 72.23 C ATOM 0 H ILE A 41 -1.477 -3.780 -4.205 1.00 62.43 H new ATOM 0 HA ILE A 41 -2.352 -3.727 -6.955 1.00 12.41 H new ATOM 0 HB ILE A 41 -3.207 -2.048 -4.547 1.00 12.31 H new ATOM 0 HG12 ILE A 41 -3.539 -4.430 -4.101 1.00 50.25 H new ATOM 0 HG13 ILE A 41 -5.078 -3.617 -4.307 1.00 50.25 H new ATOM 0 HG21 ILE A 41 -5.279 -1.648 -5.836 1.00 25.32 H new ATOM 0 HG22 ILE A 41 -3.844 -1.021 -6.681 1.00 25.32 H new ATOM 0 HG23 ILE A 41 -4.592 -2.547 -7.209 1.00 25.32 H new ATOM 0 HD11 ILE A 41 -5.081 -5.794 -5.425 1.00 72.23 H new ATOM 0 HD12 ILE A 41 -5.242 -4.482 -6.616 1.00 72.23 H new ATOM 0 HD13 ILE A 41 -3.679 -5.307 -6.407 1.00 72.23 H new ATOM 675 N SER A 42 -0.914 -1.026 -5.612 1.00 15.12 N ATOM 676 CA SER A 42 -0.220 0.243 -5.931 1.00 1.20 C ATOM 677 C SER A 42 0.554 0.785 -4.720 1.00 12.41 C ATOM 678 O SER A 42 0.219 0.491 -3.571 1.00 71.42 O ATOM 679 CB SER A 42 -1.215 1.326 -6.407 1.00 44.11 C ATOM 680 OG SER A 42 -1.739 1.050 -7.700 1.00 64.04 O ATOM 0 H SER A 42 -0.988 -1.220 -4.613 1.00 15.12 H new ATOM 0 HA SER A 42 0.482 0.016 -6.734 1.00 1.20 H new ATOM 0 HB2 SER A 42 -2.036 1.400 -5.694 1.00 44.11 H new ATOM 0 HB3 SER A 42 -0.715 2.295 -6.420 1.00 44.11 H new ATOM 0 HG SER A 42 -1.526 0.126 -7.949 1.00 64.04 H new ATOM 686 N GLU A 43 1.587 1.582 -4.991 1.00 22.30 N ATOM 687 CA GLU A 43 2.348 2.276 -3.941 1.00 33.30 C ATOM 688 C GLU A 43 1.988 3.771 -3.921 1.00 75.53 C ATOM 689 O GLU A 43 1.825 4.386 -4.976 1.00 32.12 O ATOM 690 CB GLU A 43 3.861 2.121 -4.181 1.00 33.33 C ATOM 691 CG GLU A 43 4.351 0.676 -4.232 1.00 14.02 C ATOM 692 CD GLU A 43 5.840 0.578 -4.543 1.00 44.20 C ATOM 693 OE1 GLU A 43 6.219 0.780 -5.716 1.00 74.24 O ATOM 694 OE2 GLU A 43 6.639 0.311 -3.621 1.00 4.54 O ATOM 0 H GLU A 43 1.922 1.767 -5.937 1.00 22.30 H new ATOM 0 HA GLU A 43 2.089 1.828 -2.981 1.00 33.30 H new ATOM 0 HB2 GLU A 43 4.119 2.612 -5.119 1.00 33.33 H new ATOM 0 HB3 GLU A 43 4.397 2.645 -3.389 1.00 33.33 H new ATOM 0 HG2 GLU A 43 4.150 0.193 -3.276 1.00 14.02 H new ATOM 0 HG3 GLU A 43 3.788 0.131 -4.989 1.00 14.02 H new ATOM 701 N HIS A 44 1.854 4.354 -2.733 1.00 72.13 N ATOM 702 CA HIS A 44 1.527 5.785 -2.610 1.00 10.44 C ATOM 703 C HIS A 44 2.364 6.479 -1.521 1.00 33.42 C ATOM 704 O HIS A 44 2.735 5.859 -0.522 1.00 23.45 O ATOM 705 CB HIS A 44 0.032 5.971 -2.314 1.00 61.32 C ATOM 706 CG HIS A 44 -0.868 5.592 -3.454 1.00 52.45 C ATOM 707 ND1 HIS A 44 -1.928 4.722 -3.321 1.00 30.22 N ATOM 708 CD2 HIS A 44 -0.879 5.995 -4.747 1.00 14.31 C ATOM 709 CE1 HIS A 44 -2.547 4.604 -4.479 1.00 40.21 C ATOM 710 NE2 HIS A 44 -1.934 5.366 -5.360 1.00 74.22 N ATOM 0 H HIS A 44 1.964 3.868 -1.843 1.00 72.13 H new ATOM 0 HA HIS A 44 1.770 6.252 -3.565 1.00 10.44 H new ATOM 0 HB2 HIS A 44 -0.232 5.373 -1.442 1.00 61.32 H new ATOM 0 HB3 HIS A 44 -0.149 7.014 -2.053 1.00 61.32 H new ATOM 0 HD2 HIS A 44 -0.187 6.683 -5.210 1.00 14.31 H new ATOM 0 HE1 HIS A 44 -3.411 3.986 -4.672 1.00 40.21 H new ATOM 0 HE2 HIS A 44 -2.200 5.472 -6.339 1.00 74.22 H new ATOM 719 N PRO A 45 2.677 7.780 -1.715 1.00 71.14 N ATOM 720 CA PRO A 45 3.452 8.575 -0.743 1.00 12.11 C ATOM 721 C PRO A 45 2.742 8.750 0.612 1.00 71.23 C ATOM 722 O PRO A 45 3.344 8.539 1.666 1.00 73.24 O ATOM 723 CB PRO A 45 3.619 9.944 -1.430 1.00 55.14 C ATOM 724 CG PRO A 45 3.291 9.714 -2.869 1.00 31.23 C ATOM 725 CD PRO A 45 2.315 8.573 -2.903 1.00 64.14 C ATOM 0 HA PRO A 45 4.392 8.079 -0.503 1.00 12.11 H new ATOM 0 HB2 PRO A 45 2.954 10.687 -0.990 1.00 55.14 H new ATOM 0 HB3 PRO A 45 4.636 10.319 -1.315 1.00 55.14 H new ATOM 0 HG2 PRO A 45 2.859 10.609 -3.317 1.00 31.23 H new ATOM 0 HG3 PRO A 45 4.189 9.474 -3.439 1.00 31.23 H new ATOM 0 HD2 PRO A 45 1.284 8.924 -2.853 1.00 64.14 H new ATOM 0 HD3 PRO A 45 2.409 7.990 -3.819 1.00 64.14 H new ATOM 733 N THR A 46 1.470 9.157 0.586 1.00 2.41 N ATOM 734 CA THR A 46 0.712 9.381 1.832 1.00 61.11 C ATOM 735 C THR A 46 -0.238 8.219 2.146 1.00 63.12 C ATOM 736 O THR A 46 -0.623 7.448 1.263 1.00 14.42 O ATOM 737 CB THR A 46 -0.122 10.684 1.784 1.00 72.43 C ATOM 738 OG1 THR A 46 -1.195 10.551 0.844 1.00 73.31 O ATOM 739 CG2 THR A 46 0.750 11.880 1.404 1.00 23.14 C ATOM 0 H THR A 46 0.944 9.338 -0.269 1.00 2.41 H new ATOM 0 HA THR A 46 1.465 9.460 2.616 1.00 61.11 H new ATOM 0 HB THR A 46 -0.532 10.857 2.779 1.00 72.43 H new ATOM 0 HG1 THR A 46 -0.844 10.634 -0.067 1.00 73.31 H new ATOM 0 HG21 THR A 46 0.139 12.782 1.378 1.00 23.14 H new ATOM 0 HG22 THR A 46 1.543 12.001 2.141 1.00 23.14 H new ATOM 0 HG23 THR A 46 1.191 11.711 0.421 1.00 23.14 H new ATOM 747 N ALA A 47 -0.625 8.113 3.417 1.00 21.32 N ATOM 748 CA ALA A 47 -1.548 7.067 3.867 1.00 75.42 C ATOM 749 C ALA A 47 -2.933 7.227 3.232 1.00 34.32 C ATOM 750 O ALA A 47 -3.563 6.245 2.841 1.00 73.51 O ATOM 751 CB ALA A 47 -1.661 7.087 5.387 1.00 11.44 C ATOM 0 H ALA A 47 -0.313 8.741 4.158 1.00 21.32 H new ATOM 0 HA ALA A 47 -1.145 6.106 3.548 1.00 75.42 H new ATOM 0 HB1 ALA A 47 -2.349 6.306 5.711 1.00 11.44 H new ATOM 0 HB2 ALA A 47 -0.679 6.911 5.827 1.00 11.44 H new ATOM 0 HB3 ALA A 47 -2.035 8.058 5.711 1.00 11.44 H new ATOM 757 N GLN A 48 -3.397 8.470 3.122 1.00 52.14 N ATOM 758 CA GLN A 48 -4.728 8.752 2.569 1.00 40.43 C ATOM 759 C GLN A 48 -4.864 8.218 1.134 1.00 44.11 C ATOM 760 O GLN A 48 -5.857 7.574 0.797 1.00 63.04 O ATOM 761 CB GLN A 48 -5.020 10.260 2.616 1.00 2.32 C ATOM 762 CG GLN A 48 -6.437 10.635 2.191 1.00 32.12 C ATOM 763 CD GLN A 48 -7.505 9.874 2.959 1.00 62.11 C ATOM 764 OE1 GLN A 48 -7.940 10.293 4.026 1.00 73.22 O ATOM 765 NE2 GLN A 48 -7.948 8.761 2.411 1.00 35.02 N ATOM 0 H GLN A 48 -2.875 9.299 3.407 1.00 52.14 H new ATOM 0 HA GLN A 48 -5.463 8.235 3.185 1.00 40.43 H new ATOM 0 HB2 GLN A 48 -4.849 10.621 3.630 1.00 2.32 H new ATOM 0 HB3 GLN A 48 -4.310 10.777 1.970 1.00 2.32 H new ATOM 0 HG2 GLN A 48 -6.584 11.705 2.338 1.00 32.12 H new ATOM 0 HG3 GLN A 48 -6.555 10.440 1.125 1.00 32.12 H new ATOM 0 HE21 GLN A 48 -7.563 8.442 1.522 1.00 35.02 H new ATOM 0 HE22 GLN A 48 -8.676 8.218 2.876 1.00 35.02 H new ATOM 774 N GLU A 49 -3.854 8.476 0.301 1.00 1.55 N ATOM 775 CA GLU A 49 -3.818 7.932 -1.067 1.00 60.04 C ATOM 776 C GLU A 49 -3.924 6.397 -1.053 1.00 62.13 C ATOM 777 O GLU A 49 -4.635 5.795 -1.860 1.00 42.40 O ATOM 778 CB GLU A 49 -2.518 8.343 -1.773 1.00 43.40 C ATOM 779 CG GLU A 49 -2.348 9.846 -1.969 1.00 60.51 C ATOM 780 CD GLU A 49 -0.975 10.201 -2.531 1.00 22.31 C ATOM 781 OE1 GLU A 49 -0.812 10.196 -3.769 1.00 50.14 O ATOM 782 OE2 GLU A 49 -0.050 10.473 -1.733 1.00 4.30 O ATOM 0 H GLU A 49 -3.051 9.056 0.544 1.00 1.55 H new ATOM 0 HA GLU A 49 -4.671 8.340 -1.609 1.00 60.04 H new ATOM 0 HB2 GLU A 49 -1.673 7.967 -1.196 1.00 43.40 H new ATOM 0 HB3 GLU A 49 -2.480 7.856 -2.748 1.00 43.40 H new ATOM 0 HG2 GLU A 49 -3.121 10.213 -2.644 1.00 60.51 H new ATOM 0 HG3 GLU A 49 -2.491 10.354 -1.015 1.00 60.51 H new ATOM 789 N ALA A 50 -3.201 5.770 -0.127 1.00 50.22 N ATOM 790 CA ALA A 50 -3.218 4.313 0.015 1.00 23.25 C ATOM 791 C ALA A 50 -4.597 3.804 0.466 1.00 43.14 C ATOM 792 O ALA A 50 -5.070 2.769 -0.003 1.00 0.42 O ATOM 793 CB ALA A 50 -2.134 3.869 0.992 1.00 2.34 C ATOM 0 H ALA A 50 -2.594 6.249 0.539 1.00 50.22 H new ATOM 0 HA ALA A 50 -3.014 3.877 -0.963 1.00 23.25 H new ATOM 0 HB1 ALA A 50 -2.155 2.784 1.090 1.00 2.34 H new ATOM 0 HB2 ALA A 50 -1.158 4.180 0.619 1.00 2.34 H new ATOM 0 HB3 ALA A 50 -2.313 4.325 1.966 1.00 2.34 H new ATOM 799 N MET A 51 -5.242 4.546 1.369 1.00 23.32 N ATOM 800 CA MET A 51 -6.569 4.171 1.874 1.00 22.00 C ATOM 801 C MET A 51 -7.653 4.356 0.803 1.00 14.31 C ATOM 802 O MET A 51 -8.555 3.535 0.690 1.00 2.44 O ATOM 803 CB MET A 51 -6.920 4.970 3.135 1.00 61.20 C ATOM 804 CG MET A 51 -5.951 4.741 4.288 1.00 41.14 C ATOM 805 SD MET A 51 -6.543 5.437 5.842 1.00 64.41 S ATOM 806 CE MET A 51 -7.994 4.418 6.127 1.00 62.03 C ATOM 0 H MET A 51 -4.870 5.409 1.766 1.00 23.32 H new ATOM 0 HA MET A 51 -6.532 3.113 2.133 1.00 22.00 H new ATOM 0 HB2 MET A 51 -6.936 6.032 2.890 1.00 61.20 H new ATOM 0 HB3 MET A 51 -7.926 4.702 3.457 1.00 61.20 H new ATOM 0 HG2 MET A 51 -5.788 3.671 4.413 1.00 41.14 H new ATOM 0 HG3 MET A 51 -4.986 5.184 4.040 1.00 41.14 H new ATOM 0 HE1 MET A 51 -8.216 4.391 7.194 1.00 62.03 H new ATOM 0 HE2 MET A 51 -8.845 4.838 5.590 1.00 62.03 H new ATOM 0 HE3 MET A 51 -7.803 3.406 5.770 1.00 62.03 H new ATOM 816 N ASP A 52 -7.563 5.435 0.022 1.00 14.23 N ATOM 817 CA ASP A 52 -8.482 5.647 -1.106 1.00 24.25 C ATOM 818 C ASP A 52 -8.385 4.504 -2.129 1.00 4.32 C ATOM 819 O ASP A 52 -9.399 4.039 -2.659 1.00 11.23 O ATOM 820 CB ASP A 52 -8.215 7.001 -1.779 1.00 52.22 C ATOM 821 CG ASP A 52 -8.861 8.149 -1.022 1.00 50.33 C ATOM 822 OD1 ASP A 52 -10.107 8.157 -0.910 1.00 4.34 O ATOM 823 OD2 ASP A 52 -8.140 9.056 -0.552 1.00 53.23 O ATOM 0 H ASP A 52 -6.869 6.172 0.146 1.00 14.23 H new ATOM 0 HA ASP A 52 -9.497 5.654 -0.709 1.00 24.25 H new ATOM 0 HB2 ASP A 52 -7.140 7.168 -1.843 1.00 52.22 H new ATOM 0 HB3 ASP A 52 -8.596 6.980 -2.800 1.00 52.22 H new ATOM 828 N ALA A 53 -7.162 4.051 -2.395 1.00 33.31 N ATOM 829 CA ALA A 53 -6.940 2.882 -3.251 1.00 12.34 C ATOM 830 C ALA A 53 -7.543 1.615 -2.619 1.00 10.01 C ATOM 831 O ALA A 53 -8.208 0.824 -3.293 1.00 63.53 O ATOM 832 CB ALA A 53 -5.447 2.696 -3.507 1.00 42.34 C ATOM 0 H ALA A 53 -6.308 4.474 -2.031 1.00 33.31 H new ATOM 0 HA ALA A 53 -7.441 3.052 -4.204 1.00 12.34 H new ATOM 0 HB1 ALA A 53 -5.293 1.825 -4.144 1.00 42.34 H new ATOM 0 HB2 ALA A 53 -5.049 3.582 -4.002 1.00 42.34 H new ATOM 0 HB3 ALA A 53 -4.931 2.548 -2.558 1.00 42.34 H new ATOM 838 N LYS A 54 -7.307 1.435 -1.317 1.00 34.03 N ATOM 839 CA LYS A 54 -7.883 0.315 -0.558 1.00 3.33 C ATOM 840 C LYS A 54 -9.417 0.317 -0.657 1.00 23.22 C ATOM 841 O LYS A 54 -10.038 -0.713 -0.913 1.00 12.42 O ATOM 842 CB LYS A 54 -7.438 0.406 0.912 1.00 53.23 C ATOM 843 CG LYS A 54 -7.968 -0.717 1.801 1.00 72.35 C ATOM 844 CD LYS A 54 -7.518 -0.554 3.252 1.00 22.43 C ATOM 845 CE LYS A 54 -8.125 -1.621 4.157 1.00 73.12 C ATOM 846 NZ LYS A 54 -7.741 -1.423 5.577 1.00 54.00 N ATOM 0 H LYS A 54 -6.717 2.054 -0.761 1.00 34.03 H new ATOM 0 HA LYS A 54 -7.522 -0.621 -0.985 1.00 3.33 H new ATOM 0 HB2 LYS A 54 -6.349 0.400 0.950 1.00 53.23 H new ATOM 0 HB3 LYS A 54 -7.766 1.362 1.320 1.00 53.23 H new ATOM 0 HG2 LYS A 54 -9.057 -0.731 1.758 1.00 72.35 H new ATOM 0 HG3 LYS A 54 -7.621 -1.677 1.419 1.00 72.35 H new ATOM 0 HD2 LYS A 54 -6.431 -0.609 3.304 1.00 22.43 H new ATOM 0 HD3 LYS A 54 -7.804 0.434 3.612 1.00 22.43 H new ATOM 0 HE2 LYS A 54 -9.211 -1.598 4.068 1.00 73.12 H new ATOM 0 HE3 LYS A 54 -7.798 -2.607 3.826 1.00 73.12 H new ATOM 0 HZ1 LYS A 54 -8.173 -2.168 6.160 1.00 54.00 H new ATOM 0 HZ2 LYS A 54 -6.706 -1.470 5.666 1.00 54.00 H new ATOM 0 HZ3 LYS A 54 -8.075 -0.493 5.900 1.00 54.00 H new ATOM 860 N LYS A 55 -10.007 1.492 -0.463 1.00 53.04 N ATOM 861 CA LYS A 55 -11.450 1.690 -0.623 1.00 52.24 C ATOM 862 C LYS A 55 -11.920 1.244 -2.015 1.00 60.10 C ATOM 863 O LYS A 55 -12.815 0.416 -2.132 1.00 53.33 O ATOM 864 CB LYS A 55 -11.798 3.169 -0.391 1.00 13.34 C ATOM 865 CG LYS A 55 -11.638 3.620 1.061 1.00 40.40 C ATOM 866 CD LYS A 55 -11.497 5.136 1.179 1.00 12.15 C ATOM 867 CE LYS A 55 -12.653 5.885 0.523 1.00 74.14 C ATOM 868 NZ LYS A 55 -12.416 7.353 0.518 1.00 55.01 N ATOM 0 H LYS A 55 -9.502 2.335 -0.191 1.00 53.04 H new ATOM 0 HA LYS A 55 -11.967 1.077 0.115 1.00 52.24 H new ATOM 0 HB2 LYS A 55 -11.162 3.786 -1.026 1.00 13.34 H new ATOM 0 HB3 LYS A 55 -12.827 3.344 -0.705 1.00 13.34 H new ATOM 0 HG2 LYS A 55 -12.501 3.290 1.640 1.00 40.40 H new ATOM 0 HG3 LYS A 55 -10.761 3.140 1.495 1.00 40.40 H new ATOM 0 HD2 LYS A 55 -11.442 5.411 2.232 1.00 12.15 H new ATOM 0 HD3 LYS A 55 -10.559 5.447 0.718 1.00 12.15 H new ATOM 0 HE2 LYS A 55 -12.783 5.533 -0.500 1.00 74.14 H new ATOM 0 HE3 LYS A 55 -13.579 5.666 1.055 1.00 74.14 H new ATOM 0 HZ1 LYS A 55 -13.235 7.835 0.096 1.00 55.01 H new ATOM 0 HZ2 LYS A 55 -12.283 7.686 1.494 1.00 55.01 H new ATOM 0 HZ3 LYS A 55 -11.564 7.565 -0.040 1.00 55.01 H new ATOM 882 N ARG A 56 -11.291 1.773 -3.071 1.00 23.21 N ATOM 883 CA ARG A 56 -11.652 1.392 -4.446 1.00 1.11 C ATOM 884 C ARG A 56 -11.541 -0.124 -4.671 1.00 52.11 C ATOM 885 O ARG A 56 -12.212 -0.679 -5.542 1.00 43.01 O ATOM 886 CB ARG A 56 -10.787 2.131 -5.481 1.00 24.22 C ATOM 887 CG ARG A 56 -11.176 3.589 -5.697 1.00 54.22 C ATOM 888 CD ARG A 56 -10.611 4.124 -7.012 1.00 50.41 C ATOM 889 NE ARG A 56 -11.015 3.288 -8.149 1.00 61.33 N ATOM 890 CZ ARG A 56 -11.662 3.721 -9.201 1.00 12.03 C ATOM 891 NH1 ARG A 56 -12.017 4.961 -9.305 1.00 64.23 N ATOM 892 NH2 ARG A 56 -11.963 2.901 -10.151 1.00 61.41 N ATOM 0 H ARG A 56 -10.538 2.458 -3.004 1.00 23.21 H new ATOM 0 HA ARG A 56 -12.693 1.685 -4.582 1.00 1.11 H new ATOM 0 HB2 ARG A 56 -9.745 2.088 -5.163 1.00 24.22 H new ATOM 0 HB3 ARG A 56 -10.852 1.605 -6.433 1.00 24.22 H new ATOM 0 HG2 ARG A 56 -12.262 3.681 -5.701 1.00 54.22 H new ATOM 0 HG3 ARG A 56 -10.808 4.193 -4.868 1.00 54.22 H new ATOM 0 HD2 ARG A 56 -10.957 5.146 -7.169 1.00 50.41 H new ATOM 0 HD3 ARG A 56 -9.523 4.161 -6.954 1.00 50.41 H new ATOM 0 HE ARG A 56 -10.774 2.297 -8.117 1.00 61.33 H new ATOM 0 HH11 ARG A 56 -11.793 5.620 -8.559 1.00 64.23 H new ATOM 0 HH12 ARG A 56 -12.521 5.280 -10.133 1.00 64.23 H new ATOM 0 HH21 ARG A 56 -11.697 1.919 -10.080 1.00 61.41 H new ATOM 0 HH22 ARG A 56 -12.467 3.235 -10.972 1.00 61.41 H new ATOM 906 N TYR A 57 -10.680 -0.787 -3.902 1.00 42.13 N ATOM 907 CA TYR A 57 -10.547 -2.242 -3.988 1.00 25.11 C ATOM 908 C TYR A 57 -11.663 -2.960 -3.213 1.00 51.33 C ATOM 909 O TYR A 57 -12.278 -3.892 -3.726 1.00 24.04 O ATOM 910 CB TYR A 57 -9.173 -2.698 -3.468 1.00 33.41 C ATOM 911 CG TYR A 57 -8.977 -4.206 -3.531 1.00 35.14 C ATOM 912 CD1 TYR A 57 -8.522 -4.822 -4.694 1.00 71.14 C ATOM 913 CD2 TYR A 57 -9.269 -5.014 -2.434 1.00 10.42 C ATOM 914 CE1 TYR A 57 -8.363 -6.194 -4.760 1.00 75.11 C ATOM 915 CE2 TYR A 57 -9.107 -6.383 -2.495 1.00 33.23 C ATOM 916 CZ TYR A 57 -8.658 -6.970 -3.659 1.00 2.21 C ATOM 917 OH TYR A 57 -8.510 -8.337 -3.720 1.00 34.40 O ATOM 0 H TYR A 57 -10.067 -0.345 -3.217 1.00 42.13 H new ATOM 0 HA TYR A 57 -10.636 -2.511 -5.040 1.00 25.11 H new ATOM 0 HB2 TYR A 57 -8.391 -2.212 -4.052 1.00 33.41 H new ATOM 0 HB3 TYR A 57 -9.054 -2.366 -2.437 1.00 33.41 H new ATOM 0 HD1 TYR A 57 -8.289 -4.218 -5.559 1.00 71.14 H new ATOM 0 HD2 TYR A 57 -9.628 -4.562 -1.521 1.00 10.42 H new ATOM 0 HE1 TYR A 57 -8.009 -6.656 -5.670 1.00 75.11 H new ATOM 0 HE2 TYR A 57 -9.331 -6.993 -1.633 1.00 33.23 H new ATOM 0 HH TYR A 57 -7.595 -8.555 -3.995 1.00 34.40 H new ATOM 927 N GLU A 58 -11.920 -2.527 -1.979 1.00 53.11 N ATOM 928 CA GLU A 58 -12.869 -3.223 -1.096 1.00 30.54 C ATOM 929 C GLU A 58 -14.329 -2.801 -1.343 1.00 61.32 C ATOM 930 O GLU A 58 -15.262 -3.478 -0.899 1.00 61.42 O ATOM 931 CB GLU A 58 -12.498 -2.984 0.371 1.00 5.32 C ATOM 932 CG GLU A 58 -11.069 -3.397 0.717 1.00 20.43 C ATOM 933 CD GLU A 58 -10.765 -3.263 2.198 1.00 20.23 C ATOM 934 OE1 GLU A 58 -10.901 -2.145 2.738 1.00 44.43 O ATOM 935 OE2 GLU A 58 -10.411 -4.281 2.836 1.00 64.02 O ATOM 0 H GLU A 58 -11.488 -1.701 -1.565 1.00 53.11 H new ATOM 0 HA GLU A 58 -12.797 -4.286 -1.328 1.00 30.54 H new ATOM 0 HB2 GLU A 58 -12.627 -1.927 0.602 1.00 5.32 H new ATOM 0 HB3 GLU A 58 -13.190 -3.536 1.006 1.00 5.32 H new ATOM 0 HG2 GLU A 58 -10.909 -4.430 0.409 1.00 20.43 H new ATOM 0 HG3 GLU A 58 -10.370 -2.783 0.149 1.00 20.43 H new ATOM 942 N ASP A 59 -14.528 -1.684 -2.032 1.00 63.22 N ATOM 943 CA ASP A 59 -15.874 -1.227 -2.393 1.00 45.23 C ATOM 944 C ASP A 59 -16.410 -2.000 -3.614 1.00 54.33 C ATOM 945 O ASP A 59 -15.642 -2.633 -4.336 1.00 74.21 O ATOM 946 CB ASP A 59 -15.872 0.290 -2.652 1.00 42.35 C ATOM 947 CG ASP A 59 -15.670 1.098 -1.377 1.00 42.45 C ATOM 948 OD1 ASP A 59 -15.959 0.571 -0.273 1.00 62.12 O ATOM 949 OD2 ASP A 59 -15.240 2.268 -1.468 1.00 62.13 O ATOM 0 H ASP A 59 -13.777 -1.074 -2.354 1.00 63.22 H new ATOM 0 HA ASP A 59 -16.543 -1.429 -1.557 1.00 45.23 H new ATOM 0 HB2 ASP A 59 -15.081 0.533 -3.362 1.00 42.35 H new ATOM 0 HB3 ASP A 59 -16.816 0.578 -3.115 1.00 42.35 H new