USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=12 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 Set 1.1: A 42 SER OG : rot -150:sc= -0.164 USER MOD Set 1.2: A 44 HIS : no HD1:sc= -0.473 K(o=-0.64,f=0.97) USER MOD Single : A 12 TYR OH : rot 52:sc= 1.1 USER MOD Single : A 15 THR OG1 : rot 31:sc= 0.284 USER MOD Single : A 18 LYS NZ :NH3+ 177:sc= 0.808 (180deg=0.802) USER MOD Single : A 20 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0469) USER MOD Single : A 23 GLN : amide:sc= -0.274 X(o=-0.27,f=-0.089) USER MOD Single : A 24 THR OG1 : rot 129:sc= 0.613 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= 0.862 K(o=0.86,f=-5.7!) USER MOD Single : A 34 HIS : no HD1:sc= -0.0229 X(o=-0.023,f=-0.17) USER MOD Single : A 36 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00401) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.0341 USER MOD Single : A 48 GLN : amide:sc= 0.315 X(o=0.32,f=-0.058) USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 TYR OH : rot 48:sc= 0.767 USER MOD ----------------------------------------------------------------- ATOM 157 N GLU A 10 -10.948 -7.597 0.326 1.00 23.55 N ATOM 158 CA GLU A 10 -10.352 -6.661 1.282 1.00 23.15 C ATOM 159 C GLU A 10 -8.819 -6.656 1.163 1.00 42.31 C ATOM 160 O GLU A 10 -8.213 -7.620 0.683 1.00 65.11 O ATOM 161 CB GLU A 10 -10.790 -7.004 2.714 1.00 73.10 C ATOM 162 CG GLU A 10 -10.455 -8.424 3.153 1.00 61.30 C ATOM 163 CD GLU A 10 -11.040 -8.758 4.515 1.00 72.20 C ATOM 164 OE1 GLU A 10 -10.414 -8.416 5.540 1.00 35.33 O ATOM 165 OE2 GLU A 10 -12.137 -9.353 4.568 1.00 41.13 O ATOM 0 HA GLU A 10 -10.708 -5.658 1.046 1.00 23.15 H new ATOM 0 HB2 GLU A 10 -10.318 -6.303 3.403 1.00 73.10 H new ATOM 0 HB3 GLU A 10 -11.867 -6.856 2.797 1.00 73.10 H new ATOM 0 HG2 GLU A 10 -10.834 -9.130 2.414 1.00 61.30 H new ATOM 0 HG3 GLU A 10 -9.372 -8.547 3.185 1.00 61.30 H new ATOM 172 N ALA A 11 -8.193 -5.563 1.591 1.00 0.13 N ATOM 173 CA ALA A 11 -6.740 -5.398 1.450 1.00 70.30 C ATOM 174 C ALA A 11 -6.098 -4.873 2.740 1.00 54.44 C ATOM 175 O ALA A 11 -6.782 -4.614 3.730 1.00 34.12 O ATOM 176 CB ALA A 11 -6.437 -4.464 0.283 1.00 53.23 C ATOM 0 H ALA A 11 -8.664 -4.777 2.038 1.00 0.13 H new ATOM 0 HA ALA A 11 -6.307 -6.378 1.250 1.00 70.30 H new ATOM 0 HB1 ALA A 11 -5.358 -4.345 0.183 1.00 53.23 H new ATOM 0 HB2 ALA A 11 -6.842 -4.887 -0.636 1.00 53.23 H new ATOM 0 HB3 ALA A 11 -6.894 -3.492 0.467 1.00 53.23 H new ATOM 182 N TYR A 12 -4.777 -4.717 2.719 1.00 64.13 N ATOM 183 CA TYR A 12 -4.036 -4.202 3.873 1.00 75.53 C ATOM 184 C TYR A 12 -2.853 -3.323 3.433 1.00 53.32 C ATOM 185 O TYR A 12 -2.179 -3.605 2.439 1.00 41.31 O ATOM 186 CB TYR A 12 -3.553 -5.361 4.763 1.00 73.01 C ATOM 187 CG TYR A 12 -2.644 -6.357 4.061 1.00 20.05 C ATOM 188 CD1 TYR A 12 -3.167 -7.348 3.232 1.00 62.05 C ATOM 189 CD2 TYR A 12 -1.264 -6.308 4.228 1.00 52.22 C ATOM 190 CE1 TYR A 12 -2.342 -8.256 2.596 1.00 12.14 C ATOM 191 CE2 TYR A 12 -0.434 -7.212 3.595 1.00 44.53 C ATOM 192 CZ TYR A 12 -0.977 -8.182 2.781 1.00 55.15 C ATOM 193 OH TYR A 12 -0.149 -9.084 2.153 1.00 63.20 O ATOM 0 H TYR A 12 -4.193 -4.940 1.913 1.00 64.13 H new ATOM 0 HA TYR A 12 -4.713 -3.576 4.454 1.00 75.53 H new ATOM 0 HB2 TYR A 12 -3.024 -4.947 5.621 1.00 73.01 H new ATOM 0 HB3 TYR A 12 -4.423 -5.892 5.150 1.00 73.01 H new ATOM 0 HD1 TYR A 12 -4.235 -7.407 3.084 1.00 62.05 H new ATOM 0 HD2 TYR A 12 -0.834 -5.549 4.864 1.00 52.22 H new ATOM 0 HE1 TYR A 12 -2.763 -9.019 1.958 1.00 12.14 H new ATOM 0 HE2 TYR A 12 0.635 -7.159 3.737 1.00 44.53 H new ATOM 0 HH TYR A 12 -0.348 -9.098 1.194 1.00 63.20 H new ATOM 203 N ILE A 13 -2.618 -2.248 4.174 1.00 31.24 N ATOM 204 CA ILE A 13 -1.555 -1.292 3.850 1.00 73.41 C ATOM 205 C ILE A 13 -0.230 -1.649 4.554 1.00 11.11 C ATOM 206 O ILE A 13 -0.185 -1.796 5.775 1.00 33.24 O ATOM 207 CB ILE A 13 -1.983 0.141 4.260 1.00 33.23 C ATOM 208 CG1 ILE A 13 -3.351 0.482 3.638 1.00 31.34 C ATOM 209 CG2 ILE A 13 -0.925 1.162 3.841 1.00 44.24 C ATOM 210 CD1 ILE A 13 -3.939 1.790 4.123 1.00 42.21 C ATOM 0 H ILE A 13 -3.151 -2.011 5.011 1.00 31.24 H new ATOM 0 HA ILE A 13 -1.393 -1.338 2.773 1.00 73.41 H new ATOM 0 HB ILE A 13 -2.075 0.181 5.345 1.00 33.23 H new ATOM 0 HG12 ILE A 13 -3.246 0.523 2.554 1.00 31.34 H new ATOM 0 HG13 ILE A 13 -4.051 -0.324 3.860 1.00 31.34 H new ATOM 0 HG21 ILE A 13 -1.245 2.161 4.138 1.00 44.24 H new ATOM 0 HG22 ILE A 13 0.022 0.925 4.326 1.00 44.24 H new ATOM 0 HG23 ILE A 13 -0.796 1.129 2.759 1.00 44.24 H new ATOM 0 HD11 ILE A 13 -4.901 1.958 3.639 1.00 42.21 H new ATOM 0 HD12 ILE A 13 -4.079 1.748 5.203 1.00 42.21 H new ATOM 0 HD13 ILE A 13 -3.261 2.607 3.876 1.00 42.21 H new ATOM 222 N VAL A 14 0.844 -1.781 3.776 1.00 53.40 N ATOM 223 CA VAL A 14 2.171 -2.102 4.320 1.00 74.10 C ATOM 224 C VAL A 14 3.090 -0.869 4.298 1.00 14.12 C ATOM 225 O VAL A 14 3.186 -0.172 3.290 1.00 64.52 O ATOM 226 CB VAL A 14 2.838 -3.250 3.519 1.00 70.44 C ATOM 227 CG1 VAL A 14 4.229 -3.570 4.067 1.00 40.11 C ATOM 228 CG2 VAL A 14 1.952 -4.495 3.526 1.00 31.43 C ATOM 0 H VAL A 14 0.824 -1.671 2.762 1.00 53.40 H new ATOM 0 HA VAL A 14 2.028 -2.422 5.352 1.00 74.10 H new ATOM 0 HB VAL A 14 2.955 -2.917 2.488 1.00 70.44 H new ATOM 0 HG11 VAL A 14 4.672 -4.379 3.486 1.00 40.11 H new ATOM 0 HG12 VAL A 14 4.860 -2.684 3.997 1.00 40.11 H new ATOM 0 HG13 VAL A 14 4.148 -3.876 5.110 1.00 40.11 H new ATOM 0 HG21 VAL A 14 2.437 -5.290 2.959 1.00 31.43 H new ATOM 0 HG22 VAL A 14 1.796 -4.825 4.553 1.00 31.43 H new ATOM 0 HG23 VAL A 14 0.990 -4.259 3.071 1.00 31.43 H new ATOM 238 N THR A 15 3.764 -0.602 5.415 1.00 61.40 N ATOM 239 CA THR A 15 4.649 0.569 5.531 1.00 24.50 C ATOM 240 C THR A 15 6.108 0.235 5.179 1.00 11.52 C ATOM 241 O THR A 15 6.732 -0.626 5.805 1.00 3.44 O ATOM 242 CB THR A 15 4.606 1.173 6.959 1.00 43.45 C ATOM 243 OG1 THR A 15 4.971 0.179 7.934 1.00 23.35 O ATOM 244 CG2 THR A 15 3.215 1.715 7.282 1.00 71.01 C ATOM 0 H THR A 15 3.718 -1.177 6.256 1.00 61.40 H new ATOM 0 HA THR A 15 4.274 1.299 4.813 1.00 24.50 H new ATOM 0 HB THR A 15 5.320 1.996 6.995 1.00 43.45 H new ATOM 0 HG1 THR A 15 5.601 -0.456 7.534 1.00 23.35 H new ATOM 0 HG21 THR A 15 3.212 2.133 8.289 1.00 71.01 H new ATOM 0 HG22 THR A 15 2.952 2.493 6.565 1.00 71.01 H new ATOM 0 HG23 THR A 15 2.487 0.906 7.223 1.00 71.01 H new ATOM 252 N ILE A 16 6.649 0.921 4.173 1.00 22.33 N ATOM 253 CA ILE A 16 8.060 0.767 3.784 1.00 73.01 C ATOM 254 C ILE A 16 8.788 2.122 3.814 1.00 72.12 C ATOM 255 O ILE A 16 8.162 3.170 3.978 1.00 35.13 O ATOM 256 CB ILE A 16 8.213 0.160 2.362 1.00 5.01 C ATOM 257 CG1 ILE A 16 7.681 1.130 1.293 1.00 23.24 C ATOM 258 CG2 ILE A 16 7.497 -1.187 2.268 1.00 3.21 C ATOM 259 CD1 ILE A 16 8.001 0.715 -0.130 1.00 22.04 C ATOM 0 H ILE A 16 6.132 1.594 3.607 1.00 22.33 H new ATOM 0 HA ILE A 16 8.504 0.085 4.509 1.00 73.01 H new ATOM 0 HB ILE A 16 9.275 -0.003 2.177 1.00 5.01 H new ATOM 0 HG12 ILE A 16 6.600 1.216 1.401 1.00 23.24 H new ATOM 0 HG13 ILE A 16 8.099 2.120 1.475 1.00 23.24 H new ATOM 0 HG21 ILE A 16 7.617 -1.594 1.264 1.00 3.21 H new ATOM 0 HG22 ILE A 16 7.926 -1.878 2.993 1.00 3.21 H new ATOM 0 HG23 ILE A 16 6.436 -1.051 2.480 1.00 3.21 H new ATOM 0 HD11 ILE A 16 7.592 1.450 -0.824 1.00 22.04 H new ATOM 0 HD12 ILE A 16 9.082 0.657 -0.258 1.00 22.04 H new ATOM 0 HD13 ILE A 16 7.559 -0.261 -0.333 1.00 22.04 H new ATOM 271 N GLU A 17 10.110 2.102 3.646 1.00 2.31 N ATOM 272 CA GLU A 17 10.904 3.339 3.614 1.00 13.25 C ATOM 273 C GLU A 17 11.944 3.317 2.477 1.00 50.21 C ATOM 274 O GLU A 17 12.729 2.375 2.347 1.00 72.21 O ATOM 275 CB GLU A 17 11.597 3.571 4.969 1.00 51.01 C ATOM 276 CG GLU A 17 10.627 3.797 6.130 1.00 23.04 C ATOM 277 CD GLU A 17 11.327 4.216 7.413 1.00 73.02 C ATOM 278 OE1 GLU A 17 11.836 3.336 8.139 1.00 24.35 O ATOM 279 OE2 GLU A 17 11.374 5.432 7.702 1.00 65.44 O ATOM 0 H GLU A 17 10.656 1.248 3.530 1.00 2.31 H new ATOM 0 HA GLU A 17 10.219 4.165 3.422 1.00 13.25 H new ATOM 0 HB2 GLU A 17 12.226 2.711 5.196 1.00 51.01 H new ATOM 0 HB3 GLU A 17 12.256 4.435 4.886 1.00 51.01 H new ATOM 0 HG2 GLU A 17 9.905 4.563 5.849 1.00 23.04 H new ATOM 0 HG3 GLU A 17 10.065 2.881 6.311 1.00 23.04 H new ATOM 286 N LYS A 18 11.939 4.364 1.653 1.00 51.21 N ATOM 287 CA LYS A 18 12.869 4.480 0.517 1.00 62.24 C ATOM 288 C LYS A 18 13.984 5.501 0.823 1.00 2.43 C ATOM 289 O LYS A 18 13.956 6.163 1.856 1.00 33.54 O ATOM 290 CB LYS A 18 12.098 4.902 -0.746 1.00 24.14 C ATOM 291 CG LYS A 18 10.998 3.923 -1.174 1.00 41.12 C ATOM 292 CD LYS A 18 10.255 4.417 -2.416 1.00 73.01 C ATOM 293 CE LYS A 18 9.065 3.526 -2.774 1.00 42.32 C ATOM 294 NZ LYS A 18 9.482 2.175 -3.236 1.00 52.41 N ATOM 0 H LYS A 18 11.299 5.152 1.747 1.00 51.21 H new ATOM 0 HA LYS A 18 13.333 3.508 0.348 1.00 62.24 H new ATOM 0 HB2 LYS A 18 11.650 5.880 -0.573 1.00 24.14 H new ATOM 0 HB3 LYS A 18 12.805 5.016 -1.567 1.00 24.14 H new ATOM 0 HG2 LYS A 18 11.438 2.947 -1.377 1.00 41.12 H new ATOM 0 HG3 LYS A 18 10.291 3.790 -0.356 1.00 41.12 H new ATOM 0 HD2 LYS A 18 9.905 5.435 -2.246 1.00 73.01 H new ATOM 0 HD3 LYS A 18 10.945 4.453 -3.259 1.00 73.01 H new ATOM 0 HE2 LYS A 18 8.417 3.424 -1.904 1.00 42.32 H new ATOM 0 HE3 LYS A 18 8.477 4.008 -3.555 1.00 42.32 H new ATOM 0 HZ1 LYS A 18 8.638 1.594 -3.417 1.00 52.41 H new ATOM 0 HZ2 LYS A 18 10.036 2.263 -4.112 1.00 52.41 H new ATOM 0 HZ3 LYS A 18 10.063 1.721 -2.503 1.00 52.41 H new ATOM 308 N GLY A 19 14.960 5.629 -0.074 1.00 64.34 N ATOM 309 CA GLY A 19 16.023 6.622 0.110 1.00 25.41 C ATOM 310 C GLY A 19 17.328 6.038 0.654 1.00 55.13 C ATOM 311 O GLY A 19 17.744 4.944 0.263 1.00 62.33 O ATOM 0 H GLY A 19 15.039 5.069 -0.923 1.00 64.34 H new ATOM 0 HA2 GLY A 19 16.224 7.107 -0.845 1.00 25.41 H new ATOM 0 HA3 GLY A 19 15.670 7.396 0.792 1.00 25.41 H new ATOM 315 N LYS A 20 17.975 6.774 1.561 1.00 21.12 N ATOM 316 CA LYS A 20 19.282 6.380 2.110 1.00 54.23 C ATOM 317 C LYS A 20 19.139 5.780 3.520 1.00 23.23 C ATOM 318 O LYS A 20 18.191 6.095 4.235 1.00 15.31 O ATOM 319 CB LYS A 20 20.231 7.593 2.190 1.00 54.31 C ATOM 320 CG LYS A 20 20.498 8.310 0.864 1.00 2.31 C ATOM 321 CD LYS A 20 19.305 9.143 0.403 1.00 1.32 C ATOM 322 CE LYS A 20 19.665 10.044 -0.769 1.00 63.33 C ATOM 323 NZ LYS A 20 20.190 9.280 -1.930 1.00 34.14 N ATOM 0 H LYS A 20 17.615 7.652 1.935 1.00 21.12 H new ATOM 0 HA LYS A 20 19.696 5.629 1.437 1.00 54.23 H new ATOM 0 HB2 LYS A 20 19.814 8.313 2.894 1.00 54.31 H new ATOM 0 HB3 LYS A 20 21.184 7.260 2.601 1.00 54.31 H new ATOM 0 HG2 LYS A 20 21.369 8.956 0.972 1.00 2.31 H new ATOM 0 HG3 LYS A 20 20.741 7.573 0.098 1.00 2.31 H new ATOM 0 HD2 LYS A 20 18.489 8.481 0.115 1.00 1.32 H new ATOM 0 HD3 LYS A 20 18.944 9.752 1.232 1.00 1.32 H new ATOM 0 HE2 LYS A 20 18.783 10.606 -1.076 1.00 63.33 H new ATOM 0 HE3 LYS A 20 20.411 10.771 -0.449 1.00 63.33 H new ATOM 0 HZ1 LYS A 20 20.277 9.912 -2.751 1.00 34.14 H new ATOM 0 HZ2 LYS A 20 21.124 8.888 -1.694 1.00 34.14 H new ATOM 0 HZ3 LYS A 20 19.537 8.504 -2.159 1.00 34.14 H new ATOM 337 N PRO A 21 20.086 4.918 3.948 1.00 0.43 N ATOM 338 CA PRO A 21 20.124 4.411 5.333 1.00 65.45 C ATOM 339 C PRO A 21 20.149 5.557 6.364 1.00 31.24 C ATOM 340 O PRO A 21 21.117 6.320 6.440 1.00 42.43 O ATOM 341 CB PRO A 21 21.430 3.601 5.382 1.00 11.31 C ATOM 342 CG PRO A 21 21.690 3.214 3.965 1.00 74.35 C ATOM 343 CD PRO A 21 21.176 4.356 3.124 1.00 71.11 C ATOM 0 HA PRO A 21 19.241 3.822 5.583 1.00 65.45 H new ATOM 0 HB2 PRO A 21 22.249 4.195 5.787 1.00 11.31 H new ATOM 0 HB3 PRO A 21 21.328 2.723 6.020 1.00 11.31 H new ATOM 0 HG2 PRO A 21 22.754 3.051 3.794 1.00 74.35 H new ATOM 0 HG3 PRO A 21 21.180 2.284 3.714 1.00 74.35 H new ATOM 0 HD2 PRO A 21 21.954 5.094 2.928 1.00 71.11 H new ATOM 0 HD3 PRO A 21 20.812 4.011 2.156 1.00 71.11 H new ATOM 351 N GLY A 22 19.071 5.690 7.136 1.00 52.11 N ATOM 352 CA GLY A 22 18.945 6.801 8.079 1.00 12.32 C ATOM 353 C GLY A 22 18.172 7.979 7.488 1.00 52.01 C ATOM 354 O GLY A 22 17.297 8.553 8.135 1.00 74.20 O ATOM 0 H GLY A 22 18.278 5.048 7.128 1.00 52.11 H new ATOM 0 HA2 GLY A 22 18.440 6.454 8.981 1.00 12.32 H new ATOM 0 HA3 GLY A 22 19.938 7.135 8.378 1.00 12.32 H new ATOM 358 N GLN A 23 18.507 8.342 6.250 1.00 74.05 N ATOM 359 CA GLN A 23 17.786 9.393 5.519 1.00 5.30 C ATOM 360 C GLN A 23 16.728 8.776 4.594 1.00 73.04 C ATOM 361 O GLN A 23 16.878 8.759 3.370 1.00 25.04 O ATOM 362 CB GLN A 23 18.773 10.245 4.710 1.00 50.40 C ATOM 363 CG GLN A 23 19.769 11.011 5.573 1.00 23.35 C ATOM 364 CD GLN A 23 19.097 12.047 6.458 1.00 24.10 C ATOM 365 OE1 GLN A 23 18.937 13.198 6.069 1.00 63.25 O ATOM 366 NE2 GLN A 23 18.691 11.649 7.646 1.00 41.02 N ATOM 0 H GLN A 23 19.276 7.924 5.727 1.00 74.05 H new ATOM 0 HA GLN A 23 17.279 10.034 6.240 1.00 5.30 H new ATOM 0 HB2 GLN A 23 19.321 9.598 4.025 1.00 50.40 H new ATOM 0 HB3 GLN A 23 18.213 10.954 4.100 1.00 50.40 H new ATOM 0 HG2 GLN A 23 20.320 10.308 6.197 1.00 23.35 H new ATOM 0 HG3 GLN A 23 20.497 11.505 4.930 1.00 23.35 H new ATOM 0 HE21 GLN A 23 18.840 10.683 7.939 1.00 41.02 H new ATOM 0 HE22 GLN A 23 18.228 12.306 8.273 1.00 41.02 H new ATOM 375 N THR A 24 15.664 8.256 5.200 1.00 62.12 N ATOM 376 CA THR A 24 14.620 7.535 4.462 1.00 71.33 C ATOM 377 C THR A 24 13.364 8.382 4.221 1.00 0.44 C ATOM 378 O THR A 24 13.195 9.461 4.789 1.00 41.14 O ATOM 379 CB THR A 24 14.197 6.241 5.200 1.00 44.13 C ATOM 380 OG1 THR A 24 13.821 6.534 6.558 1.00 11.10 O ATOM 381 CG2 THR A 24 15.316 5.206 5.187 1.00 53.33 C ATOM 0 H THR A 24 15.498 8.319 6.204 1.00 62.12 H new ATOM 0 HA THR A 24 15.066 7.291 3.498 1.00 71.33 H new ATOM 0 HB THR A 24 13.338 5.826 4.672 1.00 44.13 H new ATOM 0 HG1 THR A 24 12.946 6.137 6.748 1.00 11.10 H new ATOM 0 HG21 THR A 24 14.988 4.309 5.713 1.00 53.33 H new ATOM 0 HG22 THR A 24 15.565 4.952 4.157 1.00 53.33 H new ATOM 0 HG23 THR A 24 16.196 5.616 5.682 1.00 53.33 H new ATOM 389 N VAL A 25 12.488 7.866 3.360 1.00 20.22 N ATOM 390 CA VAL A 25 11.200 8.494 3.051 1.00 42.35 C ATOM 391 C VAL A 25 10.058 7.481 3.238 1.00 25.32 C ATOM 392 O VAL A 25 10.085 6.393 2.656 1.00 12.25 O ATOM 393 CB VAL A 25 11.167 9.034 1.595 1.00 61.41 C ATOM 394 CG1 VAL A 25 9.825 9.701 1.284 1.00 71.40 C ATOM 395 CG2 VAL A 25 12.327 10.001 1.348 1.00 62.34 C ATOM 0 H VAL A 25 12.651 6.996 2.853 1.00 20.22 H new ATOM 0 HA VAL A 25 11.070 9.332 3.736 1.00 42.35 H new ATOM 0 HB VAL A 25 11.282 8.186 0.920 1.00 61.41 H new ATOM 0 HG11 VAL A 25 9.831 10.069 0.258 1.00 71.40 H new ATOM 0 HG12 VAL A 25 9.021 8.975 1.404 1.00 71.40 H new ATOM 0 HG13 VAL A 25 9.666 10.535 1.968 1.00 71.40 H new ATOM 0 HG21 VAL A 25 12.284 10.367 0.322 1.00 62.34 H new ATOM 0 HG22 VAL A 25 12.252 10.843 2.037 1.00 62.34 H new ATOM 0 HG23 VAL A 25 13.273 9.484 1.509 1.00 62.34 H new ATOM 405 N THR A 26 9.065 7.835 4.051 1.00 54.23 N ATOM 406 CA THR A 26 7.946 6.926 4.355 1.00 30.41 C ATOM 407 C THR A 26 7.034 6.691 3.137 1.00 54.34 C ATOM 408 O THR A 26 6.513 7.639 2.544 1.00 30.22 O ATOM 409 CB THR A 26 7.085 7.456 5.530 1.00 75.52 C ATOM 410 OG1 THR A 26 7.892 7.600 6.710 1.00 61.13 O ATOM 411 CG2 THR A 26 5.916 6.517 5.830 1.00 2.21 C ATOM 0 H THR A 26 9.006 8.742 4.514 1.00 54.23 H new ATOM 0 HA THR A 26 8.403 5.977 4.637 1.00 30.41 H new ATOM 0 HB THR A 26 6.685 8.426 5.236 1.00 75.52 H new ATOM 0 HG1 THR A 26 7.339 7.937 7.445 1.00 61.13 H new ATOM 0 HG21 THR A 26 5.332 6.917 6.659 1.00 2.21 H new ATOM 0 HG22 THR A 26 5.282 6.431 4.947 1.00 2.21 H new ATOM 0 HG23 THR A 26 6.300 5.533 6.098 1.00 2.21 H new ATOM 419 N TRP A 27 6.844 5.420 2.780 1.00 20.24 N ATOM 420 CA TRP A 27 5.950 5.029 1.681 1.00 12.30 C ATOM 421 C TRP A 27 4.983 3.917 2.117 1.00 24.43 C ATOM 422 O TRP A 27 5.299 3.104 2.984 1.00 1.53 O ATOM 423 CB TRP A 27 6.763 4.564 0.463 1.00 45.31 C ATOM 424 CG TRP A 27 7.312 5.687 -0.367 1.00 14.43 C ATOM 425 CD1 TRP A 27 8.463 6.391 -0.155 1.00 33.44 C ATOM 426 CD2 TRP A 27 6.725 6.229 -1.553 1.00 45.12 C ATOM 427 NE1 TRP A 27 8.624 7.333 -1.139 1.00 14.32 N ATOM 428 CE2 TRP A 27 7.567 7.258 -2.004 1.00 35.53 C ATOM 429 CE3 TRP A 27 5.561 5.945 -2.273 1.00 23.00 C ATOM 430 CZ2 TRP A 27 7.289 8.000 -3.149 1.00 34.33 C ATOM 431 CZ3 TRP A 27 5.284 6.682 -3.408 1.00 75.14 C ATOM 432 CH2 TRP A 27 6.144 7.702 -3.835 1.00 33.21 C ATOM 0 H TRP A 27 7.302 4.633 3.240 1.00 20.24 H new ATOM 0 HA TRP A 27 5.364 5.906 1.406 1.00 12.30 H new ATOM 0 HB2 TRP A 27 7.589 3.942 0.806 1.00 45.31 H new ATOM 0 HB3 TRP A 27 6.131 3.936 -0.165 1.00 45.31 H new ATOM 0 HD1 TRP A 27 9.146 6.230 0.666 1.00 33.44 H new ATOM 0 HE1 TRP A 27 9.406 7.984 -1.214 1.00 14.32 H new ATOM 0 HE3 TRP A 27 4.890 5.163 -1.948 1.00 23.00 H new ATOM 0 HZ2 TRP A 27 7.954 8.783 -3.483 1.00 34.33 H new ATOM 0 HZ3 TRP A 27 4.390 6.468 -3.975 1.00 75.14 H new ATOM 0 HH2 TRP A 27 5.898 8.264 -4.724 1.00 33.21 H new ATOM 443 N TYR A 28 3.804 3.891 1.505 1.00 32.52 N ATOM 444 CA TYR A 28 2.777 2.896 1.830 1.00 31.45 C ATOM 445 C TYR A 28 2.460 2.000 0.621 1.00 1.23 C ATOM 446 O TYR A 28 1.951 2.470 -0.401 1.00 31.21 O ATOM 447 CB TYR A 28 1.493 3.602 2.295 1.00 0.23 C ATOM 448 CG TYR A 28 1.667 4.435 3.551 1.00 52.41 C ATOM 449 CD1 TYR A 28 2.197 5.719 3.492 1.00 54.33 C ATOM 450 CD2 TYR A 28 1.292 3.938 4.795 1.00 54.41 C ATOM 451 CE1 TYR A 28 2.355 6.480 4.632 1.00 63.40 C ATOM 452 CE2 TYR A 28 1.446 4.694 5.941 1.00 44.32 C ATOM 453 CZ TYR A 28 1.976 5.964 5.853 1.00 23.53 C ATOM 454 OH TYR A 28 2.128 6.718 6.995 1.00 30.35 O ATOM 0 H TYR A 28 3.531 4.550 0.776 1.00 32.52 H new ATOM 0 HA TYR A 28 3.164 2.266 2.631 1.00 31.45 H new ATOM 0 HB2 TYR A 28 1.133 4.245 1.492 1.00 0.23 H new ATOM 0 HB3 TYR A 28 0.722 2.852 2.473 1.00 0.23 H new ATOM 0 HD1 TYR A 28 2.490 6.128 2.537 1.00 54.33 H new ATOM 0 HD2 TYR A 28 0.874 2.945 4.866 1.00 54.41 H new ATOM 0 HE1 TYR A 28 2.773 7.474 4.568 1.00 63.40 H new ATOM 0 HE2 TYR A 28 1.153 4.293 6.900 1.00 44.32 H new ATOM 0 HH TYR A 28 1.811 6.207 7.769 1.00 30.35 H new ATOM 464 N GLN A 29 2.764 0.710 0.745 1.00 64.33 N ATOM 465 CA GLN A 29 2.423 -0.273 -0.288 1.00 32.12 C ATOM 466 C GLN A 29 1.087 -0.958 0.022 1.00 34.22 C ATOM 467 O GLN A 29 0.995 -1.783 0.932 1.00 1.04 O ATOM 468 CB GLN A 29 3.517 -1.343 -0.419 1.00 41.11 C ATOM 469 CG GLN A 29 4.864 -0.807 -0.878 1.00 2.15 C ATOM 470 CD GLN A 29 5.812 -1.911 -1.316 1.00 40.34 C ATOM 471 OE1 GLN A 29 5.740 -3.041 -0.842 1.00 20.53 O ATOM 472 NE2 GLN A 29 6.703 -1.598 -2.231 1.00 34.21 N ATOM 0 H GLN A 29 3.248 0.317 1.553 1.00 64.33 H new ATOM 0 HA GLN A 29 2.339 0.269 -1.230 1.00 32.12 H new ATOM 0 HB2 GLN A 29 3.644 -1.836 0.545 1.00 41.11 H new ATOM 0 HB3 GLN A 29 3.182 -2.104 -1.124 1.00 41.11 H new ATOM 0 HG2 GLN A 29 4.713 -0.113 -1.705 1.00 2.15 H new ATOM 0 HG3 GLN A 29 5.321 -0.241 -0.067 1.00 2.15 H new ATOM 0 HE21 GLN A 29 6.738 -0.650 -2.606 1.00 34.21 H new ATOM 0 HE22 GLN A 29 7.359 -2.303 -2.566 1.00 34.21 H new ATOM 481 N LEU A 30 0.054 -0.615 -0.734 1.00 72.40 N ATOM 482 CA LEU A 30 -1.245 -1.268 -0.585 1.00 64.32 C ATOM 483 C LEU A 30 -1.214 -2.678 -1.194 1.00 42.20 C ATOM 484 O LEU A 30 -1.100 -2.833 -2.409 1.00 22.41 O ATOM 485 CB LEU A 30 -2.347 -0.437 -1.252 1.00 32.55 C ATOM 486 CG LEU A 30 -3.757 -1.048 -1.178 1.00 64.55 C ATOM 487 CD1 LEU A 30 -4.243 -1.127 0.268 1.00 54.51 C ATOM 488 CD2 LEU A 30 -4.730 -0.250 -2.037 1.00 34.11 C ATOM 0 H LEU A 30 0.086 0.107 -1.454 1.00 72.40 H new ATOM 0 HA LEU A 30 -1.462 -1.349 0.480 1.00 64.32 H new ATOM 0 HB2 LEU A 30 -2.370 0.549 -0.787 1.00 32.55 H new ATOM 0 HB3 LEU A 30 -2.086 -0.289 -2.300 1.00 32.55 H new ATOM 0 HG LEU A 30 -3.710 -2.064 -1.569 1.00 64.55 H new ATOM 0 HD11 LEU A 30 -5.242 -1.562 0.293 1.00 54.51 H new ATOM 0 HD12 LEU A 30 -3.561 -1.750 0.847 1.00 54.51 H new ATOM 0 HD13 LEU A 30 -4.273 -0.125 0.697 1.00 54.51 H new ATOM 0 HD21 LEU A 30 -5.722 -0.696 -1.973 1.00 34.11 H new ATOM 0 HD22 LEU A 30 -4.771 0.779 -1.680 1.00 34.11 H new ATOM 0 HD23 LEU A 30 -4.394 -0.261 -3.074 1.00 34.11 H new ATOM 500 N ARG A 31 -1.302 -3.696 -0.348 1.00 41.34 N ATOM 501 CA ARG A 31 -1.284 -5.089 -0.808 1.00 51.13 C ATOM 502 C ARG A 31 -2.609 -5.791 -0.487 1.00 1.12 C ATOM 503 O ARG A 31 -3.211 -5.551 0.557 1.00 32.31 O ATOM 504 CB ARG A 31 -0.110 -5.840 -0.161 1.00 41.21 C ATOM 505 CG ARG A 31 1.256 -5.255 -0.517 1.00 65.24 C ATOM 506 CD ARG A 31 2.401 -6.033 0.126 1.00 11.43 C ATOM 507 NE ARG A 31 3.712 -5.529 -0.294 1.00 2.30 N ATOM 508 CZ ARG A 31 4.786 -6.267 -0.390 1.00 1.44 C ATOM 509 NH1 ARG A 31 4.767 -7.509 -0.018 1.00 50.55 N ATOM 510 NH2 ARG A 31 5.887 -5.752 -0.828 1.00 54.45 N ATOM 0 H ARG A 31 -1.387 -3.589 0.663 1.00 41.34 H new ATOM 0 HA ARG A 31 -1.155 -5.092 -1.890 1.00 51.13 H new ATOM 0 HB2 ARG A 31 -0.232 -5.825 0.922 1.00 41.21 H new ATOM 0 HB3 ARG A 31 -0.142 -6.884 -0.471 1.00 41.21 H new ATOM 0 HG2 ARG A 31 1.380 -5.258 -1.600 1.00 65.24 H new ATOM 0 HG3 ARG A 31 1.299 -4.215 -0.194 1.00 65.24 H new ATOM 0 HD2 ARG A 31 2.319 -5.969 1.211 1.00 11.43 H new ATOM 0 HD3 ARG A 31 2.316 -7.087 -0.138 1.00 11.43 H new ATOM 0 HE ARG A 31 3.791 -4.539 -0.526 1.00 2.30 H new ATOM 0 HH11 ARG A 31 3.909 -7.917 0.353 1.00 50.55 H new ATOM 0 HH12 ARG A 31 5.610 -8.078 -0.096 1.00 50.55 H new ATOM 0 HH21 ARG A 31 5.918 -4.769 -1.099 1.00 54.45 H new ATOM 0 HH22 ARG A 31 6.725 -6.328 -0.903 1.00 54.45 H new ATOM 524 N ALA A 32 -3.066 -6.650 -1.389 1.00 63.33 N ATOM 525 CA ALA A 32 -4.338 -7.355 -1.206 1.00 64.15 C ATOM 526 C ALA A 32 -4.123 -8.848 -0.929 1.00 73.31 C ATOM 527 O ALA A 32 -3.263 -9.482 -1.532 1.00 40.44 O ATOM 528 CB ALA A 32 -5.224 -7.167 -2.430 1.00 53.45 C ATOM 0 H ALA A 32 -2.579 -6.878 -2.256 1.00 63.33 H new ATOM 0 HA ALA A 32 -4.834 -6.926 -0.335 1.00 64.15 H new ATOM 0 HB1 ALA A 32 -6.166 -7.695 -2.282 1.00 53.45 H new ATOM 0 HB2 ALA A 32 -5.423 -6.105 -2.576 1.00 53.45 H new ATOM 0 HB3 ALA A 32 -4.719 -7.566 -3.310 1.00 53.45 H new ATOM 534 N ASP A 33 -4.918 -9.402 -0.016 1.00 65.54 N ATOM 535 CA ASP A 33 -4.811 -10.817 0.346 1.00 32.02 C ATOM 536 C ASP A 33 -5.261 -11.730 -0.809 1.00 31.15 C ATOM 537 O ASP A 33 -4.888 -12.901 -0.877 1.00 35.43 O ATOM 538 CB ASP A 33 -5.651 -11.085 1.601 1.00 40.53 C ATOM 539 CG ASP A 33 -5.494 -12.505 2.124 1.00 34.33 C ATOM 540 OD1 ASP A 33 -4.480 -12.784 2.795 1.00 23.10 O ATOM 541 OD2 ASP A 33 -6.387 -13.344 1.880 1.00 11.50 O ATOM 0 H ASP A 33 -5.645 -8.894 0.488 1.00 65.54 H new ATOM 0 HA ASP A 33 -3.765 -11.044 0.551 1.00 32.02 H new ATOM 0 HB2 ASP A 33 -5.363 -10.381 2.382 1.00 40.53 H new ATOM 0 HB3 ASP A 33 -6.701 -10.900 1.376 1.00 40.53 H new ATOM 546 N HIS A 34 -6.060 -11.181 -1.723 1.00 12.34 N ATOM 547 CA HIS A 34 -6.627 -11.962 -2.826 1.00 35.32 C ATOM 548 C HIS A 34 -6.263 -11.352 -4.196 1.00 55.55 C ATOM 549 O HIS A 34 -6.327 -10.134 -4.370 1.00 44.15 O ATOM 550 CB HIS A 34 -8.149 -12.046 -2.660 1.00 52.51 C ATOM 551 CG HIS A 34 -8.559 -12.588 -1.324 1.00 3.21 C ATOM 552 ND1 HIS A 34 -8.713 -13.932 -1.070 1.00 4.22 N ATOM 553 CD2 HIS A 34 -8.822 -11.959 -0.153 1.00 53.41 C ATOM 554 CE1 HIS A 34 -9.049 -14.106 0.190 1.00 41.34 C ATOM 555 NE2 HIS A 34 -9.123 -12.928 0.771 1.00 60.32 N ATOM 0 H HIS A 34 -6.331 -10.198 -1.723 1.00 12.34 H new ATOM 0 HA HIS A 34 -6.202 -12.965 -2.795 1.00 35.32 H new ATOM 0 HB2 HIS A 34 -8.580 -11.053 -2.792 1.00 52.51 H new ATOM 0 HB3 HIS A 34 -8.561 -12.679 -3.446 1.00 52.51 H new ATOM 0 HD2 HIS A 34 -8.799 -10.893 0.021 1.00 53.41 H new ATOM 0 HE1 HIS A 34 -9.233 -15.057 0.668 1.00 41.34 H new ATOM 0 HE2 HIS A 34 -9.364 -12.762 1.748 1.00 60.32 H new ATOM 564 N PRO A 35 -5.868 -12.183 -5.196 1.00 0.14 N ATOM 565 CA PRO A 35 -5.752 -13.654 -5.062 1.00 21.43 C ATOM 566 C PRO A 35 -4.624 -14.094 -4.107 1.00 34.15 C ATOM 567 O PRO A 35 -4.851 -14.894 -3.198 1.00 50.21 O ATOM 568 CB PRO A 35 -5.459 -14.126 -6.501 1.00 61.40 C ATOM 569 CG PRO A 35 -5.811 -12.967 -7.373 1.00 52.14 C ATOM 570 CD PRO A 35 -5.525 -11.743 -6.555 1.00 73.11 C ATOM 0 HA PRO A 35 -6.655 -14.084 -4.629 1.00 21.43 H new ATOM 0 HB2 PRO A 35 -4.411 -14.403 -6.619 1.00 61.40 H new ATOM 0 HB3 PRO A 35 -6.052 -15.005 -6.756 1.00 61.40 H new ATOM 0 HG2 PRO A 35 -5.220 -12.973 -8.289 1.00 52.14 H new ATOM 0 HG3 PRO A 35 -6.859 -13.004 -7.669 1.00 52.14 H new ATOM 0 HD2 PRO A 35 -4.481 -11.438 -6.632 1.00 73.11 H new ATOM 0 HD3 PRO A 35 -6.130 -10.893 -6.871 1.00 73.11 H new ATOM 578 N LYS A 36 -3.413 -13.580 -4.317 1.00 23.13 N ATOM 579 CA LYS A 36 -2.283 -13.879 -3.423 1.00 15.44 C ATOM 580 C LYS A 36 -1.902 -12.643 -2.587 1.00 33.41 C ATOM 581 O LYS A 36 -1.868 -11.528 -3.108 1.00 54.14 O ATOM 582 CB LYS A 36 -1.067 -14.352 -4.228 1.00 41.02 C ATOM 583 CG LYS A 36 -1.351 -15.520 -5.169 1.00 24.02 C ATOM 584 CD LYS A 36 -0.063 -16.101 -5.755 1.00 23.15 C ATOM 585 CE LYS A 36 0.816 -15.034 -6.399 1.00 44.32 C ATOM 586 NZ LYS A 36 0.135 -14.353 -7.531 1.00 71.40 N ATOM 0 H LYS A 36 -3.185 -12.958 -5.092 1.00 23.13 H new ATOM 0 HA LYS A 36 -2.595 -14.676 -2.748 1.00 15.44 H new ATOM 0 HB2 LYS A 36 -0.685 -13.515 -4.812 1.00 41.02 H new ATOM 0 HB3 LYS A 36 -0.278 -14.643 -3.535 1.00 41.02 H new ATOM 0 HG2 LYS A 36 -1.889 -16.299 -4.629 1.00 24.02 H new ATOM 0 HG3 LYS A 36 -2.000 -15.186 -5.978 1.00 24.02 H new ATOM 0 HD2 LYS A 36 0.498 -16.602 -4.966 1.00 23.15 H new ATOM 0 HD3 LYS A 36 -0.314 -16.858 -6.498 1.00 23.15 H new ATOM 0 HE2 LYS A 36 1.096 -14.295 -5.648 1.00 44.32 H new ATOM 0 HE3 LYS A 36 1.739 -15.492 -6.755 1.00 44.32 H new ATOM 0 HZ1 LYS A 36 0.782 -13.660 -7.959 1.00 71.40 H new ATOM 0 HZ2 LYS A 36 -0.140 -15.057 -8.245 1.00 71.40 H new ATOM 0 HZ3 LYS A 36 -0.714 -13.864 -7.182 1.00 71.40 H new ATOM 600 N PRO A 37 -1.586 -12.829 -1.287 1.00 3.43 N ATOM 601 CA PRO A 37 -1.261 -11.716 -0.364 1.00 15.54 C ATOM 602 C PRO A 37 -0.169 -10.757 -0.880 1.00 42.23 C ATOM 603 O PRO A 37 -0.171 -9.569 -0.555 1.00 40.21 O ATOM 604 CB PRO A 37 -0.787 -12.440 0.903 1.00 23.45 C ATOM 605 CG PRO A 37 -1.478 -13.759 0.856 1.00 54.14 C ATOM 606 CD PRO A 37 -1.534 -14.136 -0.600 1.00 22.30 C ATOM 0 HA PRO A 37 -2.124 -11.066 -0.222 1.00 15.54 H new ATOM 0 HB2 PRO A 37 0.296 -12.559 0.911 1.00 23.45 H new ATOM 0 HB3 PRO A 37 -1.053 -11.884 1.802 1.00 23.45 H new ATOM 0 HG2 PRO A 37 -0.935 -14.507 1.434 1.00 54.14 H new ATOM 0 HG3 PRO A 37 -2.479 -13.692 1.282 1.00 54.14 H new ATOM 0 HD2 PRO A 37 -0.660 -14.714 -0.900 1.00 22.30 H new ATOM 0 HD3 PRO A 37 -2.410 -14.744 -0.825 1.00 22.30 H new ATOM 614 N ASP A 38 0.757 -11.268 -1.687 1.00 24.22 N ATOM 615 CA ASP A 38 1.851 -10.449 -2.224 1.00 14.34 C ATOM 616 C ASP A 38 1.395 -9.569 -3.406 1.00 21.13 C ATOM 617 O ASP A 38 2.212 -8.903 -4.050 1.00 53.13 O ATOM 618 CB ASP A 38 3.013 -11.354 -2.648 1.00 61.24 C ATOM 619 CG ASP A 38 2.600 -12.374 -3.691 1.00 20.52 C ATOM 620 OD1 ASP A 38 1.951 -13.374 -3.321 1.00 43.40 O ATOM 621 OD2 ASP A 38 2.923 -12.183 -4.883 1.00 45.42 O ATOM 0 H ASP A 38 0.776 -12.243 -1.986 1.00 24.22 H new ATOM 0 HA ASP A 38 2.181 -9.775 -1.434 1.00 14.34 H new ATOM 0 HB2 ASP A 38 3.822 -10.740 -3.044 1.00 61.24 H new ATOM 0 HB3 ASP A 38 3.405 -11.872 -1.773 1.00 61.24 H new ATOM 626 N SER A 39 0.093 -9.560 -3.679 1.00 45.42 N ATOM 627 CA SER A 39 -0.471 -8.749 -4.767 1.00 53.10 C ATOM 628 C SER A 39 -0.421 -7.249 -4.436 1.00 14.14 C ATOM 629 O SER A 39 -1.317 -6.713 -3.777 1.00 24.51 O ATOM 630 CB SER A 39 -1.923 -9.167 -5.059 1.00 60.44 C ATOM 631 OG SER A 39 -2.501 -8.367 -6.083 1.00 2.23 O ATOM 0 H SER A 39 -0.597 -10.105 -3.163 1.00 45.42 H new ATOM 0 HA SER A 39 0.139 -8.925 -5.653 1.00 53.10 H new ATOM 0 HB2 SER A 39 -1.948 -10.215 -5.357 1.00 60.44 H new ATOM 0 HB3 SER A 39 -2.517 -9.080 -4.149 1.00 60.44 H new ATOM 0 HG SER A 39 -3.422 -8.659 -6.245 1.00 2.23 H new ATOM 637 N LEU A 40 0.645 -6.582 -4.872 1.00 43.42 N ATOM 638 CA LEU A 40 0.782 -5.136 -4.683 1.00 1.41 C ATOM 639 C LEU A 40 -0.188 -4.371 -5.596 1.00 42.34 C ATOM 640 O LEU A 40 -0.071 -4.417 -6.822 1.00 43.43 O ATOM 641 CB LEU A 40 2.229 -4.696 -4.953 1.00 12.34 C ATOM 642 CG LEU A 40 2.491 -3.183 -4.849 1.00 35.30 C ATOM 643 CD1 LEU A 40 2.134 -2.659 -3.461 1.00 31.43 C ATOM 644 CD2 LEU A 40 3.945 -2.862 -5.197 1.00 33.54 C ATOM 0 H LEU A 40 1.428 -7.018 -5.359 1.00 43.42 H new ATOM 0 HA LEU A 40 0.532 -4.903 -3.648 1.00 1.41 H new ATOM 0 HB2 LEU A 40 2.884 -5.210 -4.249 1.00 12.34 H new ATOM 0 HB3 LEU A 40 2.511 -5.028 -5.952 1.00 12.34 H new ATOM 0 HG LEU A 40 1.849 -2.678 -5.571 1.00 35.30 H new ATOM 0 HD11 LEU A 40 2.329 -1.588 -3.415 1.00 31.43 H new ATOM 0 HD12 LEU A 40 1.078 -2.845 -3.262 1.00 31.43 H new ATOM 0 HD13 LEU A 40 2.739 -3.170 -2.712 1.00 31.43 H new ATOM 0 HD21 LEU A 40 4.109 -1.787 -5.117 1.00 33.54 H new ATOM 0 HD22 LEU A 40 4.608 -3.383 -4.506 1.00 33.54 H new ATOM 0 HD23 LEU A 40 4.155 -3.187 -6.216 1.00 33.54 H new ATOM 656 N ILE A 41 -1.151 -3.685 -4.987 1.00 45.23 N ATOM 657 CA ILE A 41 -2.146 -2.906 -5.729 1.00 61.31 C ATOM 658 C ILE A 41 -1.573 -1.556 -6.191 1.00 72.15 C ATOM 659 O ILE A 41 -1.760 -1.157 -7.343 1.00 71.22 O ATOM 660 CB ILE A 41 -3.417 -2.664 -4.871 1.00 35.20 C ATOM 661 CG1 ILE A 41 -3.968 -3.999 -4.333 1.00 60.24 C ATOM 662 CG2 ILE A 41 -4.486 -1.927 -5.679 1.00 30.11 C ATOM 663 CD1 ILE A 41 -4.360 -4.986 -5.415 1.00 13.21 C ATOM 0 H ILE A 41 -1.266 -3.651 -3.974 1.00 45.23 H new ATOM 0 HA ILE A 41 -2.416 -3.489 -6.609 1.00 61.31 H new ATOM 0 HB ILE A 41 -3.141 -2.038 -4.023 1.00 35.20 H new ATOM 0 HG12 ILE A 41 -3.216 -4.459 -3.692 1.00 60.24 H new ATOM 0 HG13 ILE A 41 -4.838 -3.796 -3.709 1.00 60.24 H new ATOM 0 HG21 ILE A 41 -5.367 -1.769 -5.057 1.00 30.11 H new ATOM 0 HG22 ILE A 41 -4.095 -0.964 -6.006 1.00 30.11 H new ATOM 0 HG23 ILE A 41 -4.759 -2.523 -6.550 1.00 30.11 H new ATOM 0 HD11 ILE A 41 -4.738 -5.899 -4.955 1.00 13.21 H new ATOM 0 HD12 ILE A 41 -5.136 -4.548 -6.043 1.00 13.21 H new ATOM 0 HD13 ILE A 41 -3.489 -5.221 -6.026 1.00 13.21 H new ATOM 675 N SER A 42 -0.881 -0.855 -5.285 1.00 43.55 N ATOM 676 CA SER A 42 -0.252 0.438 -5.615 1.00 41.33 C ATOM 677 C SER A 42 0.567 1.009 -4.445 1.00 2.14 C ATOM 678 O SER A 42 0.246 0.781 -3.275 1.00 64.45 O ATOM 679 CB SER A 42 -1.316 1.467 -6.026 1.00 52.34 C ATOM 680 OG SER A 42 -2.237 1.714 -4.970 1.00 3.20 O ATOM 0 H SER A 42 -0.740 -1.156 -4.321 1.00 43.55 H new ATOM 0 HA SER A 42 0.428 0.247 -6.446 1.00 41.33 H new ATOM 0 HB2 SER A 42 -0.830 2.400 -6.312 1.00 52.34 H new ATOM 0 HB3 SER A 42 -1.854 1.106 -6.902 1.00 52.34 H new ATOM 0 HG SER A 42 -3.110 1.953 -5.346 1.00 3.20 H new ATOM 686 N GLU A 43 1.628 1.752 -4.775 1.00 42.25 N ATOM 687 CA GLU A 43 2.424 2.483 -3.774 1.00 53.33 C ATOM 688 C GLU A 43 1.962 3.945 -3.668 1.00 42.11 C ATOM 689 O GLU A 43 1.718 4.605 -4.681 1.00 73.13 O ATOM 690 CB GLU A 43 3.920 2.457 -4.135 1.00 3.05 C ATOM 691 CG GLU A 43 4.534 1.063 -4.198 1.00 64.24 C ATOM 692 CD GLU A 43 6.026 1.100 -4.520 1.00 11.52 C ATOM 693 OE1 GLU A 43 6.379 1.287 -5.704 1.00 63.44 O ATOM 694 OE2 GLU A 43 6.852 0.950 -3.593 1.00 24.22 O ATOM 0 H GLU A 43 1.960 1.866 -5.733 1.00 42.25 H new ATOM 0 HA GLU A 43 2.275 1.986 -2.815 1.00 53.33 H new ATOM 0 HB2 GLU A 43 4.056 2.943 -5.101 1.00 3.05 H new ATOM 0 HB3 GLU A 43 4.468 3.048 -3.401 1.00 3.05 H new ATOM 0 HG2 GLU A 43 4.383 0.559 -3.244 1.00 64.24 H new ATOM 0 HG3 GLU A 43 4.016 0.474 -4.955 1.00 64.24 H new ATOM 701 N HIS A 44 1.846 4.450 -2.443 1.00 32.44 N ATOM 702 CA HIS A 44 1.471 5.853 -2.206 1.00 51.30 C ATOM 703 C HIS A 44 2.233 6.443 -1.004 1.00 25.13 C ATOM 704 O HIS A 44 2.472 5.751 -0.020 1.00 23.42 O ATOM 705 CB HIS A 44 -0.045 5.976 -1.987 1.00 13.41 C ATOM 706 CG HIS A 44 -0.853 5.755 -3.235 1.00 31.41 C ATOM 707 ND1 HIS A 44 -1.555 4.597 -3.489 1.00 25.13 N ATOM 708 CD2 HIS A 44 -1.073 6.562 -4.305 1.00 53.20 C ATOM 709 CE1 HIS A 44 -2.171 4.701 -4.651 1.00 72.32 C ATOM 710 NE2 HIS A 44 -1.895 5.880 -5.167 1.00 73.15 N ATOM 0 H HIS A 44 2.006 3.911 -1.592 1.00 32.44 H new ATOM 0 HA HIS A 44 1.747 6.424 -3.093 1.00 51.30 H new ATOM 0 HB2 HIS A 44 -0.354 5.254 -1.231 1.00 13.41 H new ATOM 0 HB3 HIS A 44 -0.267 6.967 -1.591 1.00 13.41 H new ATOM 0 HD2 HIS A 44 -0.675 7.555 -4.451 1.00 53.20 H new ATOM 0 HE1 HIS A 44 -2.797 3.946 -5.103 1.00 72.32 H new ATOM 0 HE2 HIS A 44 -2.237 6.230 -6.062 1.00 73.15 H new ATOM 719 N PRO A 45 2.626 7.735 -1.069 1.00 24.35 N ATOM 720 CA PRO A 45 3.398 8.383 0.012 1.00 33.44 C ATOM 721 C PRO A 45 2.557 8.646 1.275 1.00 43.23 C ATOM 722 O PRO A 45 3.097 8.849 2.365 1.00 33.44 O ATOM 723 CB PRO A 45 3.853 9.703 -0.627 1.00 52.02 C ATOM 724 CG PRO A 45 2.812 10.003 -1.652 1.00 50.30 C ATOM 725 CD PRO A 45 2.362 8.667 -2.189 1.00 71.00 C ATOM 0 HA PRO A 45 4.218 7.754 0.360 1.00 33.44 H new ATOM 0 HB2 PRO A 45 3.921 10.499 0.114 1.00 52.02 H new ATOM 0 HB3 PRO A 45 4.839 9.605 -1.081 1.00 52.02 H new ATOM 0 HG2 PRO A 45 1.977 10.548 -1.212 1.00 50.30 H new ATOM 0 HG3 PRO A 45 3.217 10.628 -2.448 1.00 50.30 H new ATOM 0 HD2 PRO A 45 1.306 8.679 -2.460 1.00 71.00 H new ATOM 0 HD3 PRO A 45 2.918 8.387 -3.084 1.00 71.00 H new ATOM 733 N THR A 46 1.234 8.641 1.120 1.00 11.23 N ATOM 734 CA THR A 46 0.309 8.862 2.243 1.00 14.42 C ATOM 735 C THR A 46 -0.608 7.651 2.464 1.00 73.21 C ATOM 736 O THR A 46 -0.944 6.924 1.523 1.00 24.50 O ATOM 737 CB THR A 46 -0.586 10.107 2.017 1.00 64.21 C ATOM 738 OG1 THR A 46 -1.447 9.895 0.885 1.00 61.32 O ATOM 739 CG2 THR A 46 0.258 11.359 1.792 1.00 1.53 C ATOM 0 H THR A 46 0.771 8.486 0.224 1.00 11.23 H new ATOM 0 HA THR A 46 0.936 9.018 3.121 1.00 14.42 H new ATOM 0 HB THR A 46 -1.189 10.255 2.913 1.00 64.21 H new ATOM 0 HG1 THR A 46 -2.010 10.685 0.750 1.00 61.32 H new ATOM 0 HG21 THR A 46 -0.397 12.216 1.636 1.00 1.53 H new ATOM 0 HG22 THR A 46 0.886 11.536 2.665 1.00 1.53 H new ATOM 0 HG23 THR A 46 0.888 11.220 0.914 1.00 1.53 H new ATOM 747 N ALA A 47 -1.016 7.442 3.715 1.00 52.35 N ATOM 748 CA ALA A 47 -1.934 6.353 4.053 1.00 15.31 C ATOM 749 C ALA A 47 -3.327 6.599 3.459 1.00 33.24 C ATOM 750 O ALA A 47 -4.023 5.661 3.069 1.00 35.44 O ATOM 751 CB ALA A 47 -2.027 6.188 5.566 1.00 21.35 C ATOM 0 H ALA A 47 -0.726 8.011 4.511 1.00 52.35 H new ATOM 0 HA ALA A 47 -1.539 5.434 3.621 1.00 15.31 H new ATOM 0 HB1 ALA A 47 -2.713 5.375 5.802 1.00 21.35 H new ATOM 0 HB2 ALA A 47 -1.040 5.958 5.968 1.00 21.35 H new ATOM 0 HB3 ALA A 47 -2.394 7.113 6.011 1.00 21.35 H new ATOM 757 N GLN A 48 -3.719 7.870 3.381 1.00 42.32 N ATOM 758 CA GLN A 48 -5.020 8.258 2.829 1.00 65.10 C ATOM 759 C GLN A 48 -5.178 7.795 1.370 1.00 72.41 C ATOM 760 O GLN A 48 -6.193 7.201 1.005 1.00 3.20 O ATOM 761 CB GLN A 48 -5.201 9.781 2.931 1.00 70.21 C ATOM 762 CG GLN A 48 -6.555 10.280 2.434 1.00 31.01 C ATOM 763 CD GLN A 48 -7.731 9.655 3.173 1.00 10.32 C ATOM 764 OE1 GLN A 48 -8.195 10.170 4.189 1.00 1.05 O ATOM 765 NE2 GLN A 48 -8.233 8.545 2.667 1.00 53.14 N ATOM 0 H GLN A 48 -3.150 8.656 3.696 1.00 42.32 H new ATOM 0 HA GLN A 48 -5.795 7.764 3.416 1.00 65.10 H new ATOM 0 HB2 GLN A 48 -5.073 10.083 3.971 1.00 70.21 H new ATOM 0 HB3 GLN A 48 -4.413 10.269 2.358 1.00 70.21 H new ATOM 0 HG2 GLN A 48 -6.599 11.364 2.544 1.00 31.01 H new ATOM 0 HG3 GLN A 48 -6.647 10.064 1.370 1.00 31.01 H new ATOM 0 HE21 GLN A 48 -7.828 8.140 1.823 1.00 53.14 H new ATOM 0 HE22 GLN A 48 -9.027 8.091 3.120 1.00 53.14 H new ATOM 774 N GLU A 49 -4.168 8.063 0.544 1.00 53.31 N ATOM 775 CA GLU A 49 -4.175 7.618 -0.855 1.00 3.31 C ATOM 776 C GLU A 49 -4.181 6.085 -0.968 1.00 34.43 C ATOM 777 O GLU A 49 -4.780 5.522 -1.887 1.00 71.33 O ATOM 778 CB GLU A 49 -2.971 8.201 -1.604 1.00 35.35 C ATOM 779 CG GLU A 49 -3.133 9.671 -1.970 1.00 13.43 C ATOM 780 CD GLU A 49 -4.207 9.893 -3.024 1.00 2.32 C ATOM 781 OE1 GLU A 49 -3.882 9.822 -4.226 1.00 4.32 O ATOM 782 OE2 GLU A 49 -5.379 10.129 -2.657 1.00 32.41 O ATOM 0 H GLU A 49 -3.335 8.585 0.815 1.00 53.31 H new ATOM 0 HA GLU A 49 -5.094 7.985 -1.312 1.00 3.31 H new ATOM 0 HB2 GLU A 49 -2.080 8.085 -0.988 1.00 35.35 H new ATOM 0 HB3 GLU A 49 -2.806 7.625 -2.514 1.00 35.35 H new ATOM 0 HG2 GLU A 49 -3.384 10.240 -1.075 1.00 13.43 H new ATOM 0 HG3 GLU A 49 -2.182 10.058 -2.337 1.00 13.43 H new ATOM 789 N ALA A 50 -3.508 5.417 -0.037 1.00 33.02 N ATOM 790 CA ALA A 50 -3.539 3.956 0.032 1.00 3.44 C ATOM 791 C ALA A 50 -4.951 3.456 0.378 1.00 62.14 C ATOM 792 O ALA A 50 -5.424 2.466 -0.177 1.00 21.23 O ATOM 793 CB ALA A 50 -2.528 3.454 1.055 1.00 74.23 C ATOM 0 H ALA A 50 -2.935 5.861 0.680 1.00 33.02 H new ATOM 0 HA ALA A 50 -3.270 3.560 -0.947 1.00 3.44 H new ATOM 0 HB1 ALA A 50 -2.562 2.365 1.096 1.00 74.23 H new ATOM 0 HB2 ALA A 50 -1.527 3.775 0.766 1.00 74.23 H new ATOM 0 HB3 ALA A 50 -2.770 3.862 2.036 1.00 74.23 H new ATOM 799 N MET A 51 -5.619 4.159 1.298 1.00 35.34 N ATOM 800 CA MET A 51 -7.001 3.837 1.674 1.00 23.42 C ATOM 801 C MET A 51 -7.974 4.100 0.514 1.00 70.35 C ATOM 802 O MET A 51 -8.961 3.385 0.353 1.00 73.45 O ATOM 803 CB MET A 51 -7.430 4.646 2.906 1.00 1.21 C ATOM 804 CG MET A 51 -6.635 4.329 4.165 1.00 74.41 C ATOM 805 SD MET A 51 -7.243 5.224 5.607 1.00 75.13 S ATOM 806 CE MET A 51 -6.116 4.645 6.872 1.00 50.41 C ATOM 0 H MET A 51 -5.225 4.956 1.797 1.00 35.34 H new ATOM 0 HA MET A 51 -7.034 2.775 1.915 1.00 23.42 H new ATOM 0 HB2 MET A 51 -7.329 5.708 2.683 1.00 1.21 H new ATOM 0 HB3 MET A 51 -8.486 4.460 3.100 1.00 1.21 H new ATOM 0 HG2 MET A 51 -6.681 3.258 4.360 1.00 74.41 H new ATOM 0 HG3 MET A 51 -5.587 4.579 4.002 1.00 74.41 H new ATOM 0 HE1 MET A 51 -6.367 5.112 7.824 1.00 50.41 H new ATOM 0 HE2 MET A 51 -6.200 3.562 6.966 1.00 50.41 H new ATOM 0 HE3 MET A 51 -5.094 4.908 6.597 1.00 50.41 H new ATOM 816 N ASP A 52 -7.691 5.132 -0.283 1.00 43.12 N ATOM 817 CA ASP A 52 -8.494 5.439 -1.475 1.00 54.21 C ATOM 818 C ASP A 52 -8.536 4.236 -2.430 1.00 63.00 C ATOM 819 O ASP A 52 -9.608 3.763 -2.809 1.00 34.31 O ATOM 820 CB ASP A 52 -7.906 6.664 -2.195 1.00 34.13 C ATOM 821 CG ASP A 52 -8.617 6.983 -3.502 1.00 23.23 C ATOM 822 OD1 ASP A 52 -8.194 6.460 -4.556 1.00 73.35 O ATOM 823 OD2 ASP A 52 -9.591 7.765 -3.483 1.00 21.34 O ATOM 0 H ASP A 52 -6.912 5.772 -0.127 1.00 43.12 H new ATOM 0 HA ASP A 52 -9.514 5.660 -1.160 1.00 54.21 H new ATOM 0 HB2 ASP A 52 -7.965 7.529 -1.535 1.00 34.13 H new ATOM 0 HB3 ASP A 52 -6.849 6.488 -2.396 1.00 34.13 H new ATOM 828 N ALA A 53 -7.357 3.726 -2.788 1.00 54.34 N ATOM 829 CA ALA A 53 -7.257 2.556 -3.666 1.00 34.14 C ATOM 830 C ALA A 53 -7.798 1.293 -2.978 1.00 2.31 C ATOM 831 O ALA A 53 -8.335 0.395 -3.630 1.00 13.23 O ATOM 832 CB ALA A 53 -5.810 2.352 -4.109 1.00 40.41 C ATOM 0 H ALA A 53 -6.459 4.103 -2.485 1.00 54.34 H new ATOM 0 HA ALA A 53 -7.871 2.740 -4.547 1.00 34.14 H new ATOM 0 HB1 ALA A 53 -5.748 1.480 -4.760 1.00 40.41 H new ATOM 0 HB2 ALA A 53 -5.467 3.234 -4.650 1.00 40.41 H new ATOM 0 HB3 ALA A 53 -5.180 2.196 -3.233 1.00 40.41 H new ATOM 838 N LYS A 54 -7.649 1.233 -1.651 1.00 13.21 N ATOM 839 CA LYS A 54 -8.197 0.130 -0.849 1.00 60.43 C ATOM 840 C LYS A 54 -9.729 0.089 -0.946 1.00 63.13 C ATOM 841 O LYS A 54 -10.319 -0.959 -1.209 1.00 43.53 O ATOM 842 CB LYS A 54 -7.756 0.274 0.617 1.00 11.50 C ATOM 843 CG LYS A 54 -8.236 -0.854 1.526 1.00 54.02 C ATOM 844 CD LYS A 54 -7.735 -0.680 2.960 1.00 14.22 C ATOM 845 CE LYS A 54 -8.218 -1.805 3.866 1.00 71.42 C ATOM 846 NZ LYS A 54 -7.786 -1.611 5.274 1.00 61.23 N ATOM 0 H LYS A 54 -7.152 1.937 -1.106 1.00 13.21 H new ATOM 0 HA LYS A 54 -7.809 -0.809 -1.245 1.00 60.43 H new ATOM 0 HB2 LYS A 54 -6.668 0.319 0.655 1.00 11.50 H new ATOM 0 HB3 LYS A 54 -8.128 1.222 1.005 1.00 11.50 H new ATOM 0 HG2 LYS A 54 -9.326 -0.885 1.523 1.00 54.02 H new ATOM 0 HG3 LYS A 54 -7.889 -1.810 1.133 1.00 54.02 H new ATOM 0 HD2 LYS A 54 -6.645 -0.652 2.964 1.00 14.22 H new ATOM 0 HD3 LYS A 54 -8.080 0.277 3.352 1.00 14.22 H new ATOM 0 HE2 LYS A 54 -9.306 -1.861 3.825 1.00 71.42 H new ATOM 0 HE3 LYS A 54 -7.835 -2.757 3.497 1.00 71.42 H new ATOM 0 HZ1 LYS A 54 -8.136 -2.399 5.856 1.00 61.23 H new ATOM 0 HZ2 LYS A 54 -6.747 -1.583 5.318 1.00 61.23 H new ATOM 0 HZ3 LYS A 54 -8.172 -0.715 5.635 1.00 61.23 H new ATOM 860 N LYS A 55 -10.363 1.242 -0.747 1.00 64.32 N ATOM 861 CA LYS A 55 -11.817 1.365 -0.882 1.00 60.43 C ATOM 862 C LYS A 55 -12.278 0.985 -2.297 1.00 34.43 C ATOM 863 O LYS A 55 -13.263 0.270 -2.461 1.00 5.10 O ATOM 864 CB LYS A 55 -12.271 2.797 -0.535 1.00 64.20 C ATOM 865 CG LYS A 55 -12.824 2.952 0.882 1.00 20.41 C ATOM 866 CD LYS A 55 -11.838 2.473 1.947 1.00 54.20 C ATOM 867 CE LYS A 55 -12.434 2.573 3.350 1.00 33.53 C ATOM 868 NZ LYS A 55 -11.529 2.014 4.389 1.00 20.43 N ATOM 0 H LYS A 55 -9.892 2.110 -0.490 1.00 64.32 H new ATOM 0 HA LYS A 55 -12.279 0.671 -0.180 1.00 60.43 H new ATOM 0 HB2 LYS A 55 -11.426 3.474 -0.660 1.00 64.20 H new ATOM 0 HB3 LYS A 55 -13.036 3.107 -1.247 1.00 64.20 H new ATOM 0 HG2 LYS A 55 -13.068 3.999 1.061 1.00 20.41 H new ATOM 0 HG3 LYS A 55 -13.753 2.388 0.971 1.00 20.41 H new ATOM 0 HD2 LYS A 55 -11.555 1.440 1.744 1.00 54.20 H new ATOM 0 HD3 LYS A 55 -10.927 3.069 1.895 1.00 54.20 H new ATOM 0 HE2 LYS A 55 -12.645 3.618 3.579 1.00 33.53 H new ATOM 0 HE3 LYS A 55 -13.386 2.042 3.377 1.00 33.53 H new ATOM 0 HZ1 LYS A 55 -11.976 2.104 5.324 1.00 20.43 H new ATOM 0 HZ2 LYS A 55 -11.347 1.010 4.187 1.00 20.43 H new ATOM 0 HZ3 LYS A 55 -10.630 2.536 4.384 1.00 20.43 H new ATOM 882 N ARG A 56 -11.555 1.456 -3.315 1.00 55.53 N ATOM 883 CA ARG A 56 -11.862 1.096 -4.706 1.00 13.34 C ATOM 884 C ARG A 56 -11.790 -0.428 -4.915 1.00 34.52 C ATOM 885 O ARG A 56 -12.602 -1.004 -5.638 1.00 64.33 O ATOM 886 CB ARG A 56 -10.906 1.807 -5.677 1.00 43.43 C ATOM 887 CG ARG A 56 -10.962 3.330 -5.595 1.00 41.22 C ATOM 888 CD ARG A 56 -10.153 3.986 -6.706 1.00 51.50 C ATOM 889 NE ARG A 56 -10.706 3.684 -8.024 1.00 72.30 N ATOM 890 CZ ARG A 56 -10.123 3.970 -9.153 1.00 33.22 C ATOM 891 NH1 ARG A 56 -8.972 4.568 -9.176 1.00 41.25 N ATOM 892 NH2 ARG A 56 -10.699 3.649 -10.261 1.00 1.43 N ATOM 0 H ARG A 56 -10.758 2.083 -3.207 1.00 55.53 H new ATOM 0 HA ARG A 56 -12.881 1.423 -4.914 1.00 13.34 H new ATOM 0 HB2 ARG A 56 -9.887 1.479 -5.473 1.00 43.43 H new ATOM 0 HB3 ARG A 56 -11.142 1.499 -6.695 1.00 43.43 H new ATOM 0 HG2 ARG A 56 -11.999 3.660 -5.657 1.00 41.22 H new ATOM 0 HG3 ARG A 56 -10.582 3.656 -4.627 1.00 41.22 H new ATOM 0 HD2 ARG A 56 -10.137 5.066 -6.556 1.00 51.50 H new ATOM 0 HD3 ARG A 56 -9.120 3.642 -6.657 1.00 51.50 H new ATOM 0 HE ARG A 56 -11.612 3.217 -8.063 1.00 72.30 H new ATOM 0 HH11 ARG A 56 -8.511 4.821 -8.302 1.00 41.25 H new ATOM 0 HH12 ARG A 56 -8.528 4.785 -10.068 1.00 41.25 H new ATOM 0 HH21 ARG A 56 -11.602 3.176 -10.248 1.00 1.43 H new ATOM 0 HH22 ARG A 56 -10.251 3.868 -11.151 1.00 1.43 H new ATOM 906 N TYR A 57 -10.813 -1.068 -4.273 1.00 14.53 N ATOM 907 CA TYR A 57 -10.688 -2.530 -4.309 1.00 44.44 C ATOM 908 C TYR A 57 -11.889 -3.203 -3.620 1.00 71.02 C ATOM 909 O TYR A 57 -12.394 -4.229 -4.081 1.00 3.21 O ATOM 910 CB TYR A 57 -9.378 -2.963 -3.631 1.00 43.14 C ATOM 911 CG TYR A 57 -9.147 -4.465 -3.635 1.00 64.35 C ATOM 912 CD1 TYR A 57 -8.611 -5.103 -4.748 1.00 5.41 C ATOM 913 CD2 TYR A 57 -9.468 -5.244 -2.525 1.00 45.23 C ATOM 914 CE1 TYR A 57 -8.403 -6.468 -4.757 1.00 41.34 C ATOM 915 CE2 TYR A 57 -9.262 -6.609 -2.528 1.00 45.33 C ATOM 916 CZ TYR A 57 -8.733 -7.219 -3.645 1.00 41.21 C ATOM 917 OH TYR A 57 -8.529 -8.581 -3.650 1.00 20.33 O ATOM 0 H TYR A 57 -10.095 -0.599 -3.721 1.00 14.53 H new ATOM 0 HA TYR A 57 -10.673 -2.847 -5.352 1.00 44.44 H new ATOM 0 HB2 TYR A 57 -8.542 -2.476 -4.134 1.00 43.14 H new ATOM 0 HB3 TYR A 57 -9.380 -2.609 -2.600 1.00 43.14 H new ATOM 0 HD1 TYR A 57 -8.353 -4.521 -5.620 1.00 5.41 H new ATOM 0 HD2 TYR A 57 -9.885 -4.772 -1.648 1.00 45.23 H new ATOM 0 HE1 TYR A 57 -7.984 -6.947 -5.630 1.00 41.34 H new ATOM 0 HE2 TYR A 57 -9.515 -7.197 -1.658 1.00 45.33 H new ATOM 0 HH TYR A 57 -7.623 -8.775 -3.970 1.00 20.33 H new ATOM 927 N GLU A 58 -12.336 -2.614 -2.508 1.00 5.43 N ATOM 928 CA GLU A 58 -13.483 -3.140 -1.756 1.00 5.42 C ATOM 929 C GLU A 58 -14.800 -2.958 -2.532 1.00 30.34 C ATOM 930 O GLU A 58 -15.686 -3.815 -2.480 1.00 73.33 O ATOM 931 CB GLU A 58 -13.569 -2.458 -0.382 1.00 14.11 C ATOM 932 CG GLU A 58 -12.345 -2.701 0.497 1.00 14.33 C ATOM 933 CD GLU A 58 -12.474 -2.088 1.881 1.00 24.13 C ATOM 934 OE1 GLU A 58 -13.091 -2.726 2.761 1.00 70.15 O ATOM 935 OE2 GLU A 58 -11.949 -0.976 2.102 1.00 4.51 O ATOM 0 H GLU A 58 -11.922 -1.772 -2.107 1.00 5.43 H new ATOM 0 HA GLU A 58 -13.331 -4.210 -1.614 1.00 5.42 H new ATOM 0 HB2 GLU A 58 -13.696 -1.385 -0.525 1.00 14.11 H new ATOM 0 HB3 GLU A 58 -14.457 -2.817 0.138 1.00 14.11 H new ATOM 0 HG2 GLU A 58 -12.183 -3.774 0.595 1.00 14.33 H new ATOM 0 HG3 GLU A 58 -11.464 -2.289 0.005 1.00 14.33 H new ATOM 942 N ASP A 59 -14.919 -1.844 -3.250 1.00 31.11 N ATOM 943 CA ASP A 59 -16.068 -1.593 -4.129 1.00 22.21 C ATOM 944 C ASP A 59 -15.904 -2.320 -5.480 1.00 4.14 C ATOM 945 O ASP A 59 -14.811 -2.773 -5.820 1.00 33.43 O ATOM 946 CB ASP A 59 -16.234 -0.082 -4.363 1.00 35.53 C ATOM 947 CG ASP A 59 -16.782 0.645 -3.145 1.00 41.22 C ATOM 948 OD1 ASP A 59 -18.021 0.669 -2.971 1.00 23.44 O ATOM 949 OD2 ASP A 59 -15.987 1.209 -2.367 1.00 73.34 O ATOM 0 H ASP A 59 -14.230 -1.092 -3.243 1.00 31.11 H new ATOM 0 HA ASP A 59 -16.960 -1.982 -3.639 1.00 22.21 H new ATOM 0 HB2 ASP A 59 -15.269 0.347 -4.634 1.00 35.53 H new ATOM 0 HB3 ASP A 59 -16.903 0.079 -5.208 1.00 35.53 H new