USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 368 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 13 CYS SG : rot 110:sc= 0.982 USER MOD Set 1.2: A 31 ASN : amide:sc= 0.455 K(o=2.3,f=-1.3) USER MOD Set 1.3: A 38 TYR OH : rot -143:sc= 0.904 USER MOD Set 2.1: A 22 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 27 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.294 X(o=-0.29,f=-0.57) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.0969 USER MOD ----------------------------------------------------------------- ATOM 162 N LEU A 11 -10.063 -1.464 6.040 1.00 0.00 N ATOM 163 CA LEU A 11 -8.710 -1.959 5.833 1.00 0.00 C ATOM 164 C LEU A 11 -8.360 -3.044 6.841 1.00 0.00 C ATOM 165 O LEU A 11 -8.228 -2.782 8.038 1.00 0.00 O ATOM 166 CB LEU A 11 -7.697 -0.814 5.923 1.00 0.00 C ATOM 167 CG LEU A 11 -7.801 0.234 4.813 1.00 0.00 C ATOM 168 CD1 LEU A 11 -6.780 1.340 5.027 1.00 0.00 C ATOM 169 CD2 LEU A 11 -7.610 -0.411 3.447 1.00 0.00 C ATOM 0 HA LEU A 11 -8.666 -2.393 4.834 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.820 -0.316 6.885 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -6.692 -1.237 5.909 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.798 0.673 4.849 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.868 2.076 4.228 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.962 1.823 5.987 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.776 0.915 5.019 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.687 0.351 2.671 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.626 -0.879 3.400 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -8.379 -1.167 3.291 1.00 0.00 H new ATOM 181 N ALA A 12 -8.216 -4.265 6.346 1.00 0.00 N ATOM 182 CA ALA A 12 -7.839 -5.398 7.171 1.00 0.00 C ATOM 183 C ALA A 12 -7.153 -6.454 6.318 1.00 0.00 C ATOM 184 O ALA A 12 -7.461 -6.593 5.133 1.00 0.00 O ATOM 185 CB ALA A 12 -9.061 -5.990 7.860 1.00 0.00 C ATOM 0 H ALA A 12 -8.358 -4.495 5.362 1.00 0.00 H new ATOM 0 HA ALA A 12 -7.146 -5.055 7.939 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.757 -6.838 8.474 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.525 -5.233 8.492 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -9.776 -6.324 7.108 1.00 0.00 H new ATOM 191 N CYS A 13 -6.210 -7.173 6.907 1.00 0.00 N ATOM 192 CA CYS A 13 -5.516 -8.242 6.202 1.00 0.00 C ATOM 193 C CYS A 13 -6.471 -9.402 5.924 1.00 0.00 C ATOM 194 O CYS A 13 -7.108 -9.914 6.841 1.00 0.00 O ATOM 195 CB CYS A 13 -4.320 -8.727 7.023 1.00 0.00 C ATOM 196 SG CYS A 13 -3.431 -10.121 6.286 1.00 0.00 S ATOM 0 H CYS A 13 -5.907 -7.036 7.871 1.00 0.00 H new ATOM 0 HA CYS A 13 -5.153 -7.854 5.250 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.625 -7.898 7.157 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.668 -9.016 8.015 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.267 -9.721 5.867 1.00 0.00 H new ATOM 202 N PRO A 14 -6.584 -9.824 4.654 1.00 0.00 N ATOM 203 CA PRO A 14 -7.492 -10.910 4.255 1.00 0.00 C ATOM 204 C PRO A 14 -7.224 -12.218 5.000 1.00 0.00 C ATOM 205 O PRO A 14 -8.157 -12.934 5.367 1.00 0.00 O ATOM 206 CB PRO A 14 -7.214 -11.082 2.760 1.00 0.00 C ATOM 207 CG PRO A 14 -6.635 -9.780 2.323 1.00 0.00 C ATOM 208 CD PRO A 14 -5.864 -9.257 3.502 1.00 0.00 C ATOM 0 HA PRO A 14 -8.529 -10.666 4.487 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.520 -11.903 2.580 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.128 -11.311 2.212 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -5.985 -9.912 1.458 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.419 -9.083 2.028 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.824 -9.581 3.478 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.858 -8.167 3.528 1.00 0.00 H new ATOM 216 N LYS A 15 -5.952 -12.523 5.231 1.00 0.00 N ATOM 217 CA LYS A 15 -5.585 -13.776 5.882 1.00 0.00 C ATOM 218 C LYS A 15 -5.550 -13.620 7.399 1.00 0.00 C ATOM 219 O LYS A 15 -6.217 -14.354 8.123 1.00 0.00 O ATOM 220 CB LYS A 15 -4.222 -14.275 5.383 1.00 0.00 C ATOM 221 CG LYS A 15 -3.866 -15.658 5.911 1.00 0.00 C ATOM 222 CD LYS A 15 -2.540 -16.169 5.368 1.00 0.00 C ATOM 223 CE LYS A 15 -1.355 -15.398 5.927 1.00 0.00 C ATOM 224 NZ LYS A 15 -0.063 -16.039 5.567 1.00 0.00 N ATOM 0 H LYS A 15 -5.164 -11.926 4.980 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.347 -14.511 5.624 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.226 -14.298 4.293 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.450 -13.567 5.684 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.820 -15.626 7.000 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.657 -16.359 5.645 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.432 -17.226 5.613 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.541 -16.092 4.281 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.373 -14.377 5.546 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.440 -15.336 7.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 0.722 -15.485 5.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.036 -17.005 5.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.030 -16.076 4.532 1.00 0.00 H new ATOM 238 N ASP A 16 -4.782 -12.643 7.866 1.00 0.00 N ATOM 239 CA ASP A 16 -4.522 -12.473 9.296 1.00 0.00 C ATOM 240 C ASP A 16 -5.668 -11.751 10.001 1.00 0.00 C ATOM 241 O ASP A 16 -5.869 -11.919 11.204 1.00 0.00 O ATOM 242 CB ASP A 16 -3.205 -11.714 9.477 1.00 0.00 C ATOM 243 CG ASP A 16 -2.922 -11.296 10.906 1.00 0.00 C ATOM 244 OD1 ASP A 16 -3.029 -12.139 11.818 1.00 0.00 O ATOM 245 OD2 ASP A 16 -2.554 -10.120 11.112 1.00 0.00 O ATOM 0 H ASP A 16 -4.324 -11.951 7.273 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.444 -13.458 9.755 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.386 -12.341 9.124 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.221 -10.825 8.846 1.00 0.00 H new ATOM 250 N LYS A 17 -6.428 -10.968 9.240 1.00 0.00 N ATOM 251 CA LYS A 17 -7.527 -10.169 9.784 1.00 0.00 C ATOM 252 C LYS A 17 -7.016 -9.162 10.809 1.00 0.00 C ATOM 253 O LYS A 17 -7.728 -8.788 11.747 1.00 0.00 O ATOM 254 CB LYS A 17 -8.612 -11.066 10.384 1.00 0.00 C ATOM 255 CG LYS A 17 -9.359 -11.871 9.334 1.00 0.00 C ATOM 256 CD LYS A 17 -10.520 -12.648 9.931 1.00 0.00 C ATOM 257 CE LYS A 17 -11.522 -11.731 10.619 1.00 0.00 C ATOM 258 NZ LYS A 17 -12.739 -12.463 11.060 1.00 0.00 N ATOM 0 H LYS A 17 -6.302 -10.868 8.233 1.00 0.00 H new ATOM 0 HA LYS A 17 -7.974 -9.609 8.962 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.157 -11.748 11.102 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.322 -10.450 10.936 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.732 -11.200 8.560 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.670 -12.563 8.850 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.023 -13.211 9.145 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.140 -13.374 10.649 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.050 -11.261 11.482 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.808 -10.931 9.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.394 -11.801 11.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.205 -12.890 10.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -12.470 -13.210 11.731 1.00 0.00 H new ATOM 272 N GLY A 18 -5.782 -8.722 10.610 1.00 0.00 N ATOM 273 CA GLY A 18 -5.200 -7.709 11.464 1.00 0.00 C ATOM 274 C GLY A 18 -5.067 -6.378 10.747 1.00 0.00 C ATOM 275 O GLY A 18 -5.445 -6.267 9.575 1.00 0.00 O ATOM 0 H GLY A 18 -5.169 -9.053 9.865 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -5.818 -7.583 12.353 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.218 -8.039 11.803 1.00 0.00 H new ATOM 279 N PRO A 19 -4.521 -5.355 11.421 1.00 0.00 N ATOM 280 CA PRO A 19 -4.379 -4.014 10.850 1.00 0.00 C ATOM 281 C PRO A 19 -3.265 -3.929 9.808 1.00 0.00 C ATOM 282 O PRO A 19 -2.353 -4.757 9.785 1.00 0.00 O ATOM 283 CB PRO A 19 -4.043 -3.150 12.064 1.00 0.00 C ATOM 284 CG PRO A 19 -3.363 -4.076 13.011 1.00 0.00 C ATOM 285 CD PRO A 19 -3.991 -5.428 12.796 1.00 0.00 C ATOM 0 HA PRO A 19 -5.279 -3.703 10.319 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.395 -2.317 11.790 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -4.942 -2.722 12.506 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.290 -4.110 12.821 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -3.494 -3.745 14.041 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -3.260 -6.230 12.901 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -4.782 -5.621 13.520 1.00 0.00 H new ATOM 293 N LEU A 20 -3.347 -2.924 8.951 1.00 0.00 N ATOM 294 CA LEU A 20 -2.358 -2.728 7.901 1.00 0.00 C ATOM 295 C LEU A 20 -1.623 -1.412 8.107 1.00 0.00 C ATOM 296 O LEU A 20 -2.241 -0.394 8.429 1.00 0.00 O ATOM 297 CB LEU A 20 -3.034 -2.736 6.528 1.00 0.00 C ATOM 298 CG LEU A 20 -3.765 -4.033 6.167 1.00 0.00 C ATOM 299 CD1 LEU A 20 -4.514 -3.881 4.851 1.00 0.00 C ATOM 300 CD2 LEU A 20 -2.784 -5.194 6.083 1.00 0.00 C ATOM 0 H LEU A 20 -4.092 -2.227 8.962 1.00 0.00 H new ATOM 0 HA LEU A 20 -1.639 -3.546 7.947 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.747 -1.913 6.487 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -2.278 -2.540 5.768 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.489 -4.244 6.954 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.026 -4.814 4.614 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.246 -3.078 4.939 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.808 -3.642 4.056 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.322 -6.107 5.826 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.037 -4.985 5.317 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.290 -5.323 7.046 1.00 0.00 H new ATOM 312 N ARG A 21 -0.308 -1.438 7.939 1.00 0.00 N ATOM 313 CA ARG A 21 0.505 -0.239 8.073 1.00 0.00 C ATOM 314 C ARG A 21 0.555 0.496 6.741 1.00 0.00 C ATOM 315 O ARG A 21 0.958 -0.072 5.723 1.00 0.00 O ATOM 316 CB ARG A 21 1.919 -0.604 8.544 1.00 0.00 C ATOM 317 CG ARG A 21 2.772 0.596 8.919 1.00 0.00 C ATOM 318 CD ARG A 21 4.121 0.171 9.486 1.00 0.00 C ATOM 319 NE ARG A 21 4.892 1.314 9.982 1.00 0.00 N ATOM 320 CZ ARG A 21 5.912 1.221 10.841 1.00 0.00 C ATOM 321 NH1 ARG A 21 6.306 0.033 11.291 1.00 0.00 N ATOM 322 NH2 ARG A 21 6.529 2.324 11.255 1.00 0.00 N ATOM 0 H ARG A 21 0.219 -2.280 7.709 1.00 0.00 H new ATOM 0 HA ARG A 21 0.057 0.416 8.820 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.844 -1.268 9.405 1.00 0.00 H new ATOM 0 HB3 ARG A 21 2.422 -1.162 7.754 1.00 0.00 H new ATOM 0 HG2 ARG A 21 2.927 1.222 8.040 1.00 0.00 H new ATOM 0 HG3 ARG A 21 2.243 1.204 9.653 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.966 -0.541 10.297 1.00 0.00 H new ATOM 0 HD3 ARG A 21 4.693 -0.345 8.714 1.00 0.00 H new ATOM 0 HE ARG A 21 4.633 2.243 9.650 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.829 -0.814 10.981 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.085 -0.031 11.946 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.223 3.237 10.917 1.00 0.00 H new ATOM 0 HH22 ARG A 21 7.308 2.257 11.910 1.00 0.00 H new ATOM 336 N TYR A 22 0.130 1.749 6.751 1.00 0.00 N ATOM 337 CA TYR A 22 0.031 2.539 5.536 1.00 0.00 C ATOM 338 C TYR A 22 1.316 3.309 5.267 1.00 0.00 C ATOM 339 O TYR A 22 1.719 4.171 6.054 1.00 0.00 O ATOM 340 CB TYR A 22 -1.159 3.501 5.639 1.00 0.00 C ATOM 341 CG TYR A 22 -1.243 4.525 4.525 1.00 0.00 C ATOM 342 CD1 TYR A 22 -1.725 4.186 3.267 1.00 0.00 C ATOM 343 CD2 TYR A 22 -0.838 5.837 4.740 1.00 0.00 C ATOM 344 CE1 TYR A 22 -1.803 5.127 2.257 1.00 0.00 C ATOM 345 CE2 TYR A 22 -0.913 6.781 3.736 1.00 0.00 C ATOM 346 CZ TYR A 22 -1.396 6.424 2.497 1.00 0.00 C ATOM 347 OH TYR A 22 -1.469 7.367 1.495 1.00 0.00 O ATOM 0 H TYR A 22 -0.154 2.244 7.596 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.126 1.860 4.698 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.080 2.918 5.649 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.103 4.025 6.593 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.044 3.172 3.075 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -0.458 6.123 5.710 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.181 4.848 1.284 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.594 7.796 3.921 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.144 8.228 1.832 1.00 0.00 H new ATOM 357 N LEU A 23 1.963 2.979 4.160 1.00 0.00 N ATOM 358 CA LEU A 23 3.122 3.734 3.700 1.00 0.00 C ATOM 359 C LEU A 23 2.656 4.959 2.923 1.00 0.00 C ATOM 360 O LEU A 23 1.728 4.873 2.125 1.00 0.00 O ATOM 361 CB LEU A 23 4.049 2.870 2.837 1.00 0.00 C ATOM 362 CG LEU A 23 4.895 1.835 3.593 1.00 0.00 C ATOM 363 CD1 LEU A 23 5.670 2.497 4.723 1.00 0.00 C ATOM 364 CD2 LEU A 23 4.033 0.706 4.133 1.00 0.00 C ATOM 0 H LEU A 23 1.706 2.193 3.562 1.00 0.00 H new ATOM 0 HA LEU A 23 3.693 4.053 4.572 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.442 2.346 2.099 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.721 3.529 2.287 1.00 0.00 H new ATOM 0 HG LEU A 23 5.606 1.408 2.886 1.00 0.00 H new ATOM 0 HD11 LEU A 23 6.263 1.747 5.246 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.331 3.260 4.312 1.00 0.00 H new ATOM 0 HD13 LEU A 23 4.972 2.959 5.421 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.661 -0.010 4.663 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.289 1.112 4.818 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.530 0.205 3.306 1.00 0.00 H new ATOM 376 N GLU A 24 3.283 6.100 3.169 1.00 0.00 N ATOM 377 CA GLU A 24 2.806 7.369 2.620 1.00 0.00 C ATOM 378 C GLU A 24 3.511 7.746 1.320 1.00 0.00 C ATOM 379 O GLU A 24 2.918 8.391 0.458 1.00 0.00 O ATOM 380 CB GLU A 24 2.991 8.475 3.657 1.00 0.00 C ATOM 381 CG GLU A 24 2.310 8.174 4.983 1.00 0.00 C ATOM 382 CD GLU A 24 2.634 9.186 6.061 1.00 0.00 C ATOM 383 OE1 GLU A 24 1.911 10.199 6.174 1.00 0.00 O ATOM 384 OE2 GLU A 24 3.612 8.969 6.810 1.00 0.00 O ATOM 0 H GLU A 24 4.122 6.177 3.744 1.00 0.00 H new ATOM 0 HA GLU A 24 1.749 7.249 2.385 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.056 8.628 3.830 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.596 9.409 3.257 1.00 0.00 H new ATOM 0 HG2 GLU A 24 1.231 8.146 4.832 1.00 0.00 H new ATOM 0 HG3 GLU A 24 2.610 7.183 5.322 1.00 0.00 H new ATOM 391 N SER A 25 4.767 7.348 1.176 1.00 0.00 N ATOM 392 CA SER A 25 5.527 7.659 -0.028 1.00 0.00 C ATOM 393 C SER A 25 5.354 6.539 -1.046 1.00 0.00 C ATOM 394 O SER A 25 5.065 6.776 -2.223 1.00 0.00 O ATOM 395 CB SER A 25 7.010 7.850 0.320 1.00 0.00 C ATOM 396 OG SER A 25 7.780 8.173 -0.827 1.00 0.00 O ATOM 0 H SER A 25 5.281 6.811 1.875 1.00 0.00 H new ATOM 0 HA SER A 25 5.154 8.587 -0.461 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.111 8.643 1.061 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.398 6.938 0.774 1.00 0.00 H new ATOM 0 HG SER A 25 8.718 8.289 -0.569 1.00 0.00 H new ATOM 402 N GLU A 26 5.520 5.317 -0.569 1.00 0.00 N ATOM 403 CA GLU A 26 5.373 4.130 -1.386 1.00 0.00 C ATOM 404 C GLU A 26 3.896 3.828 -1.595 1.00 0.00 C ATOM 405 O GLU A 26 3.499 3.285 -2.626 1.00 0.00 O ATOM 406 CB GLU A 26 6.062 2.937 -0.707 1.00 0.00 C ATOM 407 CG GLU A 26 7.417 3.275 -0.096 1.00 0.00 C ATOM 408 CD GLU A 26 7.333 3.727 1.357 1.00 0.00 C ATOM 409 OE1 GLU A 26 6.555 4.659 1.662 1.00 0.00 O ATOM 410 OE2 GLU A 26 8.045 3.141 2.199 1.00 0.00 O ATOM 0 H GLU A 26 5.762 5.122 0.403 1.00 0.00 H new ATOM 0 HA GLU A 26 5.842 4.304 -2.355 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.409 2.548 0.074 1.00 0.00 H new ATOM 0 HB3 GLU A 26 6.193 2.140 -1.439 1.00 0.00 H new ATOM 0 HG2 GLU A 26 8.064 2.400 -0.159 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.887 4.062 -0.686 1.00 0.00 H new ATOM 417 N GLN A 27 3.098 4.218 -0.604 1.00 0.00 N ATOM 418 CA GLN A 27 1.661 3.961 -0.588 1.00 0.00 C ATOM 419 C GLN A 27 1.351 2.492 -0.837 1.00 0.00 C ATOM 420 O GLN A 27 0.832 2.102 -1.888 1.00 0.00 O ATOM 421 CB GLN A 27 0.926 4.876 -1.567 1.00 0.00 C ATOM 422 CG GLN A 27 1.180 6.345 -1.276 1.00 0.00 C ATOM 423 CD GLN A 27 0.110 7.264 -1.817 1.00 0.00 C ATOM 424 OE1 GLN A 27 -0.526 6.980 -2.831 1.00 0.00 O ATOM 425 NE2 GLN A 27 -0.098 8.381 -1.135 1.00 0.00 N ATOM 0 H GLN A 27 3.433 4.724 0.216 1.00 0.00 H new ATOM 0 HA GLN A 27 1.294 4.195 0.411 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.244 4.648 -2.584 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.144 4.676 -1.515 1.00 0.00 H new ATOM 0 HG2 GLN A 27 1.256 6.485 -0.198 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.142 6.630 -1.703 1.00 0.00 H new ATOM 0 HE21 GLN A 27 0.452 8.578 -0.299 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -0.808 9.044 -1.446 1.00 0.00 H new ATOM 434 N LEU A 28 1.704 1.686 0.149 1.00 0.00 N ATOM 435 CA LEU A 28 1.466 0.258 0.128 1.00 0.00 C ATOM 436 C LEU A 28 0.878 -0.148 1.469 1.00 0.00 C ATOM 437 O LEU A 28 1.001 0.598 2.444 1.00 0.00 O ATOM 438 CB LEU A 28 2.775 -0.505 -0.115 1.00 0.00 C ATOM 439 CG LEU A 28 3.516 -0.155 -1.409 1.00 0.00 C ATOM 440 CD1 LEU A 28 4.852 -0.879 -1.468 1.00 0.00 C ATOM 441 CD2 LEU A 28 2.671 -0.505 -2.626 1.00 0.00 C ATOM 0 H LEU A 28 2.170 2.011 0.996 1.00 0.00 H new ATOM 0 HA LEU A 28 0.776 0.015 -0.680 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.443 -0.321 0.726 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.556 -1.573 -0.120 1.00 0.00 H new ATOM 0 HG LEU A 28 3.700 0.919 -1.417 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.366 -0.620 -2.394 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.465 -0.582 -0.617 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.684 -1.956 -1.436 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.217 -0.248 -3.534 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.454 -1.573 -2.623 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.737 0.055 -2.593 1.00 0.00 H new ATOM 453 N LEU A 29 0.246 -1.307 1.528 1.00 0.00 N ATOM 454 CA LEU A 29 -0.329 -1.780 2.778 1.00 0.00 C ATOM 455 C LEU A 29 0.444 -2.990 3.275 1.00 0.00 C ATOM 456 O LEU A 29 0.378 -4.067 2.683 1.00 0.00 O ATOM 457 CB LEU A 29 -1.807 -2.133 2.592 1.00 0.00 C ATOM 458 CG LEU A 29 -2.709 -0.962 2.198 1.00 0.00 C ATOM 459 CD1 LEU A 29 -4.131 -1.438 1.962 1.00 0.00 C ATOM 460 CD2 LEU A 29 -2.674 0.121 3.269 1.00 0.00 C ATOM 0 H LEU A 29 0.118 -1.934 0.734 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.259 -0.984 3.519 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.887 -2.906 1.828 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -2.181 -2.563 3.521 1.00 0.00 H new ATOM 0 HG LEU A 29 -2.334 -0.536 1.267 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -4.757 -0.590 1.683 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -4.139 -2.175 1.159 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -4.519 -1.891 2.874 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -3.321 0.947 2.973 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -3.023 -0.292 4.216 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -1.653 0.484 3.386 1.00 0.00 H new ATOM 472 N VAL A 30 1.180 -2.813 4.357 1.00 0.00 N ATOM 473 CA VAL A 30 2.024 -3.874 4.881 1.00 0.00 C ATOM 474 C VAL A 30 1.553 -4.300 6.264 1.00 0.00 C ATOM 475 O VAL A 30 1.351 -3.464 7.141 1.00 0.00 O ATOM 476 CB VAL A 30 3.500 -3.428 4.970 1.00 0.00 C ATOM 477 CG1 VAL A 30 4.399 -4.587 5.378 1.00 0.00 C ATOM 478 CG2 VAL A 30 3.962 -2.825 3.652 1.00 0.00 C ATOM 0 H VAL A 30 1.211 -1.945 4.891 1.00 0.00 H new ATOM 0 HA VAL A 30 1.949 -4.715 4.191 1.00 0.00 H new ATOM 0 HB VAL A 30 3.572 -2.660 5.740 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.432 -4.244 5.433 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.089 -4.962 6.353 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.320 -5.386 4.640 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.004 -2.518 3.738 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.866 -3.567 2.859 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.347 -1.957 3.413 1.00 0.00 H new ATOM 488 N ASN A 31 1.369 -5.596 6.457 1.00 0.00 N ATOM 489 CA ASN A 31 1.042 -6.113 7.775 1.00 0.00 C ATOM 490 C ASN A 31 2.300 -6.682 8.408 1.00 0.00 C ATOM 491 O ASN A 31 2.855 -7.677 7.936 1.00 0.00 O ATOM 492 CB ASN A 31 -0.061 -7.176 7.694 1.00 0.00 C ATOM 493 CG ASN A 31 -0.445 -7.736 9.055 1.00 0.00 C ATOM 494 OD1 ASN A 31 -0.214 -7.110 10.089 1.00 0.00 O ATOM 495 ND2 ASN A 31 -1.057 -8.910 9.061 1.00 0.00 N ATOM 0 H ASN A 31 1.440 -6.303 5.725 1.00 0.00 H new ATOM 0 HA ASN A 31 0.661 -5.301 8.394 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -0.943 -6.742 7.223 1.00 0.00 H new ATOM 0 HB3 ASN A 31 0.274 -7.991 7.053 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -1.355 -9.326 9.944 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -1.231 -9.399 8.183 1.00 0.00 H new ATOM 502 N GLU A 32 2.732 -6.055 9.491 1.00 0.00 N ATOM 503 CA GLU A 32 4.007 -6.377 10.119 1.00 0.00 C ATOM 504 C GLU A 32 3.880 -7.647 10.959 1.00 0.00 C ATOM 505 O GLU A 32 4.865 -8.177 11.472 1.00 0.00 O ATOM 506 CB GLU A 32 4.467 -5.190 10.975 1.00 0.00 C ATOM 507 CG GLU A 32 5.918 -5.254 11.421 1.00 0.00 C ATOM 508 CD GLU A 32 6.331 -4.017 12.191 1.00 0.00 C ATOM 509 OE1 GLU A 32 5.856 -3.840 13.332 1.00 0.00 O ATOM 510 OE2 GLU A 32 7.114 -3.204 11.654 1.00 0.00 O ATOM 0 H GLU A 32 2.213 -5.312 9.959 1.00 0.00 H new ATOM 0 HA GLU A 32 4.756 -6.563 9.349 1.00 0.00 H new ATOM 0 HB2 GLU A 32 4.315 -4.271 10.409 1.00 0.00 H new ATOM 0 HB3 GLU A 32 3.832 -5.129 11.859 1.00 0.00 H new ATOM 0 HG2 GLU A 32 6.067 -6.135 12.045 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.561 -5.369 10.548 1.00 0.00 H new ATOM 517 N ARG A 33 2.653 -8.134 11.086 1.00 0.00 N ATOM 518 CA ARG A 33 2.390 -9.377 11.793 1.00 0.00 C ATOM 519 C ARG A 33 2.716 -10.581 10.913 1.00 0.00 C ATOM 520 O ARG A 33 3.130 -11.631 11.405 1.00 0.00 O ATOM 521 CB ARG A 33 0.929 -9.416 12.242 1.00 0.00 C ATOM 522 CG ARG A 33 0.626 -8.454 13.382 1.00 0.00 C ATOM 523 CD ARG A 33 -0.870 -8.245 13.569 1.00 0.00 C ATOM 524 NE ARG A 33 -1.616 -9.496 13.489 1.00 0.00 N ATOM 525 CZ ARG A 33 -1.962 -10.239 14.536 1.00 0.00 C ATOM 526 NH1 ARG A 33 -1.628 -9.866 15.767 1.00 0.00 N ATOM 527 NH2 ARG A 33 -2.649 -11.356 14.345 1.00 0.00 N ATOM 0 H ARG A 33 1.821 -7.683 10.706 1.00 0.00 H new ATOM 0 HA ARG A 33 3.032 -9.424 12.673 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.288 -9.177 11.393 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.679 -10.430 12.554 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.056 -8.840 14.306 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.104 -7.495 13.184 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.051 -7.777 14.537 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.237 -7.556 12.808 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.892 -9.824 12.564 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.102 -9.004 15.914 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.897 -10.441 16.565 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.908 -11.640 13.400 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.918 -11.932 15.143 1.00 0.00 H new ATOM 541 N LEU A 34 2.542 -10.414 9.608 1.00 0.00 N ATOM 542 CA LEU A 34 2.831 -11.483 8.658 1.00 0.00 C ATOM 543 C LEU A 34 4.136 -11.219 7.918 1.00 0.00 C ATOM 544 O LEU A 34 4.696 -12.123 7.294 1.00 0.00 O ATOM 545 CB LEU A 34 1.703 -11.611 7.634 1.00 0.00 C ATOM 546 CG LEU A 34 0.321 -11.938 8.196 1.00 0.00 C ATOM 547 CD1 LEU A 34 -0.687 -12.054 7.064 1.00 0.00 C ATOM 548 CD2 LEU A 34 0.359 -13.227 9.007 1.00 0.00 C ATOM 0 H LEU A 34 2.203 -9.551 9.183 1.00 0.00 H new ATOM 0 HA LEU A 34 2.920 -12.409 9.226 1.00 0.00 H new ATOM 0 HB2 LEU A 34 1.635 -10.675 7.079 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.975 -12.387 6.919 1.00 0.00 H new ATOM 0 HG LEU A 34 0.016 -11.128 8.859 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.670 -12.287 7.474 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.735 -11.110 6.522 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.380 -12.848 6.383 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -0.636 -13.441 9.398 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.682 -14.049 8.369 1.00 0.00 H new ATOM 0 HD23 LEU A 34 1.058 -13.115 9.836 1.00 0.00 H new ATOM 560 N ASN A 35 4.601 -9.969 7.983 1.00 0.00 N ATOM 561 CA ASN A 35 5.775 -9.528 7.226 1.00 0.00 C ATOM 562 C ASN A 35 5.454 -9.566 5.728 1.00 0.00 C ATOM 563 O ASN A 35 6.330 -9.715 4.876 1.00 0.00 O ATOM 564 CB ASN A 35 6.999 -10.397 7.573 1.00 0.00 C ATOM 565 CG ASN A 35 8.300 -9.855 7.010 1.00 0.00 C ATOM 566 OD1 ASN A 35 8.783 -10.314 5.973 1.00 0.00 O ATOM 567 ND2 ASN A 35 8.880 -8.879 7.689 1.00 0.00 N ATOM 0 H ASN A 35 4.178 -9.239 8.557 1.00 0.00 H new ATOM 0 HA ASN A 35 6.025 -8.502 7.497 1.00 0.00 H new ATOM 0 HB2 ASN A 35 7.085 -10.475 8.657 1.00 0.00 H new ATOM 0 HB3 ASN A 35 6.839 -11.406 7.193 1.00 0.00 H new ATOM 0 HD21 ASN A 35 9.758 -8.480 7.358 1.00 0.00 H new ATOM 0 HD22 ASN A 35 8.449 -8.526 8.543 1.00 0.00 H new ATOM 574 N LEU A 36 4.175 -9.393 5.419 1.00 0.00 N ATOM 575 CA LEU A 36 3.701 -9.445 4.044 1.00 0.00 C ATOM 576 C LEU A 36 3.090 -8.108 3.649 1.00 0.00 C ATOM 577 O LEU A 36 2.449 -7.438 4.467 1.00 0.00 O ATOM 578 CB LEU A 36 2.666 -10.561 3.872 1.00 0.00 C ATOM 579 CG LEU A 36 3.178 -11.979 4.127 1.00 0.00 C ATOM 580 CD1 LEU A 36 2.043 -12.981 3.983 1.00 0.00 C ATOM 581 CD2 LEU A 36 4.311 -12.320 3.169 1.00 0.00 C ATOM 0 H LEU A 36 3.444 -9.214 6.108 1.00 0.00 H new ATOM 0 HA LEU A 36 4.552 -9.655 3.395 1.00 0.00 H new ATOM 0 HB2 LEU A 36 1.833 -10.367 4.548 1.00 0.00 H new ATOM 0 HB3 LEU A 36 2.271 -10.513 2.857 1.00 0.00 H new ATOM 0 HG LEU A 36 3.563 -12.030 5.145 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.420 -13.987 4.167 1.00 0.00 H new ATOM 0 HD12 LEU A 36 1.260 -12.750 4.705 1.00 0.00 H new ATOM 0 HD13 LEU A 36 1.635 -12.926 2.974 1.00 0.00 H new ATOM 0 HD21 LEU A 36 4.662 -13.333 3.366 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.951 -12.254 2.142 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.132 -11.617 3.312 1.00 0.00 H new ATOM 593 N ALA A 37 3.284 -7.731 2.396 1.00 0.00 N ATOM 594 CA ALA A 37 2.813 -6.452 1.896 1.00 0.00 C ATOM 595 C ALA A 37 1.867 -6.634 0.717 1.00 0.00 C ATOM 596 O ALA A 37 2.071 -7.502 -0.134 1.00 0.00 O ATOM 597 CB ALA A 37 3.994 -5.585 1.489 1.00 0.00 C ATOM 0 H ALA A 37 3.769 -8.299 1.702 1.00 0.00 H new ATOM 0 HA ALA A 37 2.262 -5.958 2.697 1.00 0.00 H new ATOM 0 HB1 ALA A 37 3.631 -4.628 1.115 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.637 -5.417 2.353 1.00 0.00 H new ATOM 0 HB3 ALA A 37 4.562 -6.088 0.707 1.00 0.00 H new ATOM 603 N TYR A 38 0.828 -5.818 0.689 1.00 0.00 N ATOM 604 CA TYR A 38 -0.112 -5.804 -0.414 1.00 0.00 C ATOM 605 C TYR A 38 0.092 -4.532 -1.219 1.00 0.00 C ATOM 606 O TYR A 38 0.053 -3.426 -0.669 1.00 0.00 O ATOM 607 CB TYR A 38 -1.554 -5.870 0.103 1.00 0.00 C ATOM 608 CG TYR A 38 -1.841 -7.068 0.981 1.00 0.00 C ATOM 609 CD1 TYR A 38 -2.225 -8.280 0.426 1.00 0.00 C ATOM 610 CD2 TYR A 38 -1.722 -6.983 2.363 1.00 0.00 C ATOM 611 CE1 TYR A 38 -2.486 -9.376 1.224 1.00 0.00 C ATOM 612 CE2 TYR A 38 -1.979 -8.073 3.167 1.00 0.00 C ATOM 613 CZ TYR A 38 -2.357 -9.270 2.593 1.00 0.00 C ATOM 614 OH TYR A 38 -2.612 -10.361 3.392 1.00 0.00 O ATOM 0 H TYR A 38 0.614 -5.149 1.429 1.00 0.00 H new ATOM 0 HA TYR A 38 0.063 -6.675 -1.045 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.769 -4.961 0.665 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.234 -5.886 -0.749 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -2.321 -8.368 -0.646 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -1.423 -6.048 2.814 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -2.790 -10.312 0.778 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -1.885 -7.991 4.240 1.00 0.00 H new ATOM 0 HH TYR A 38 -3.040 -10.065 4.222 1.00 0.00 H new ATOM 624 N ARG A 39 0.326 -4.680 -2.512 1.00 0.00 N ATOM 625 CA ARG A 39 0.595 -3.532 -3.357 1.00 0.00 C ATOM 626 C ARG A 39 -0.691 -2.795 -3.715 1.00 0.00 C ATOM 627 O ARG A 39 -1.732 -3.407 -3.954 1.00 0.00 O ATOM 628 CB ARG A 39 1.336 -3.958 -4.628 1.00 0.00 C ATOM 629 CG ARG A 39 0.580 -4.968 -5.471 1.00 0.00 C ATOM 630 CD ARG A 39 1.321 -5.287 -6.757 1.00 0.00 C ATOM 631 NE ARG A 39 1.525 -4.095 -7.576 1.00 0.00 N ATOM 632 CZ ARG A 39 0.685 -3.696 -8.529 1.00 0.00 C ATOM 633 NH1 ARG A 39 -0.379 -4.436 -8.826 1.00 0.00 N ATOM 634 NH2 ARG A 39 0.920 -2.566 -9.191 1.00 0.00 N ATOM 0 H ARG A 39 0.335 -5.578 -2.996 1.00 0.00 H new ATOM 0 HA ARG A 39 1.231 -2.848 -2.795 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.538 -3.074 -5.232 1.00 0.00 H new ATOM 0 HB3 ARG A 39 2.301 -4.382 -4.350 1.00 0.00 H new ATOM 0 HG2 ARG A 39 0.433 -5.884 -4.898 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.410 -4.577 -5.708 1.00 0.00 H new ATOM 0 HD2 ARG A 39 2.286 -5.734 -6.519 1.00 0.00 H new ATOM 0 HD3 ARG A 39 0.759 -6.027 -7.326 1.00 0.00 H new ATOM 0 HE ARG A 39 2.361 -3.535 -7.408 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -0.550 -5.307 -8.324 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -1.024 -4.132 -9.556 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.743 -2.006 -8.968 1.00 0.00 H new ATOM 0 HH22 ARG A 39 0.277 -2.260 -9.921 1.00 0.00 H new ATOM 648 N ILE A 40 -0.611 -1.476 -3.726 1.00 0.00 N ATOM 649 CA ILE A 40 -1.722 -0.652 -4.165 1.00 0.00 C ATOM 650 C ILE A 40 -1.465 -0.175 -5.585 1.00 0.00 C ATOM 651 O ILE A 40 -0.500 0.545 -5.839 1.00 0.00 O ATOM 652 CB ILE A 40 -1.934 0.570 -3.242 1.00 0.00 C ATOM 653 CG1 ILE A 40 -2.145 0.121 -1.794 1.00 0.00 C ATOM 654 CG2 ILE A 40 -3.118 1.398 -3.719 1.00 0.00 C ATOM 655 CD1 ILE A 40 -2.322 1.267 -0.818 1.00 0.00 C ATOM 0 H ILE A 40 0.214 -0.952 -3.435 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.626 -1.260 -4.126 1.00 0.00 H new ATOM 0 HB ILE A 40 -1.039 1.190 -3.283 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -3.023 -0.523 -1.747 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -1.292 -0.481 -1.482 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -3.253 2.254 -3.058 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -2.931 1.749 -4.734 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -4.019 0.785 -3.707 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -2.466 0.870 0.187 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -1.434 1.899 -0.834 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -3.193 1.857 -1.104 1.00 0.00 H new ATOM 667 N ASP A 41 -2.320 -0.586 -6.507 1.00 0.00 N ATOM 668 CA ASP A 41 -2.140 -0.251 -7.908 1.00 0.00 C ATOM 669 C ASP A 41 -2.944 0.997 -8.246 1.00 0.00 C ATOM 670 O ASP A 41 -4.140 0.916 -8.528 1.00 0.00 O ATOM 671 CB ASP A 41 -2.568 -1.428 -8.793 1.00 0.00 C ATOM 672 CG ASP A 41 -2.224 -1.235 -10.259 1.00 0.00 C ATOM 673 OD1 ASP A 41 -1.047 -1.433 -10.635 1.00 0.00 O ATOM 674 OD2 ASP A 41 -3.135 -0.917 -11.054 1.00 0.00 O ATOM 0 H ASP A 41 -3.145 -1.152 -6.310 1.00 0.00 H new ATOM 0 HA ASP A 41 -1.086 -0.049 -8.096 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -2.089 -2.338 -8.432 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.644 -1.574 -8.696 1.00 0.00 H new ATOM 679 N ASP A 42 -2.273 2.145 -8.159 1.00 0.00 N ATOM 680 CA ASP A 42 -2.867 3.458 -8.432 1.00 0.00 C ATOM 681 C ASP A 42 -4.222 3.621 -7.747 1.00 0.00 C ATOM 682 O ASP A 42 -5.274 3.555 -8.384 1.00 0.00 O ATOM 683 CB ASP A 42 -2.991 3.716 -9.936 1.00 0.00 C ATOM 684 CG ASP A 42 -3.353 5.157 -10.242 1.00 0.00 C ATOM 685 OD1 ASP A 42 -2.464 6.030 -10.150 1.00 0.00 O ATOM 686 OD2 ASP A 42 -4.522 5.425 -10.589 1.00 0.00 O ATOM 0 H ASP A 42 -1.289 2.192 -7.894 1.00 0.00 H new ATOM 0 HA ASP A 42 -2.190 4.203 -8.014 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -2.049 3.468 -10.424 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -3.750 3.056 -10.355 1.00 0.00 H new ATOM 691 N GLY A 43 -4.185 3.783 -6.435 1.00 0.00 N ATOM 692 CA GLY A 43 -5.396 4.043 -5.676 1.00 0.00 C ATOM 693 C GLY A 43 -6.225 2.800 -5.403 1.00 0.00 C ATOM 694 O GLY A 43 -7.186 2.852 -4.636 1.00 0.00 O ATOM 0 H GLY A 43 -3.333 3.739 -5.875 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -5.127 4.505 -4.726 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -6.007 4.764 -6.219 1.00 0.00 H new ATOM 698 N ILE A 44 -5.870 1.680 -6.024 1.00 0.00 N ATOM 699 CA ILE A 44 -6.621 0.444 -5.833 1.00 0.00 C ATOM 700 C ILE A 44 -5.757 -0.621 -5.163 1.00 0.00 C ATOM 701 O ILE A 44 -4.872 -1.201 -5.791 1.00 0.00 O ATOM 702 CB ILE A 44 -7.182 -0.097 -7.168 1.00 0.00 C ATOM 703 CG1 ILE A 44 -8.087 0.956 -7.822 1.00 0.00 C ATOM 704 CG2 ILE A 44 -7.951 -1.395 -6.939 1.00 0.00 C ATOM 705 CD1 ILE A 44 -8.688 0.518 -9.141 1.00 0.00 C ATOM 0 H ILE A 44 -5.075 1.602 -6.658 1.00 0.00 H new ATOM 0 HA ILE A 44 -7.463 0.679 -5.182 1.00 0.00 H new ATOM 0 HB ILE A 44 -6.349 -0.309 -7.838 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -8.893 1.206 -7.132 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -7.510 1.867 -7.982 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -8.339 -1.761 -7.890 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -7.284 -2.142 -6.507 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -8.780 -1.211 -6.256 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -9.314 1.317 -9.539 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -7.889 0.296 -9.849 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -9.294 -0.375 -8.986 1.00 0.00 H new ATOM 717 N PRO A 45 -5.986 -0.863 -3.864 1.00 0.00 N ATOM 718 CA PRO A 45 -5.226 -1.855 -3.101 1.00 0.00 C ATOM 719 C PRO A 45 -5.547 -3.284 -3.528 1.00 0.00 C ATOM 720 O PRO A 45 -6.705 -3.708 -3.508 1.00 0.00 O ATOM 721 CB PRO A 45 -5.665 -1.609 -1.655 1.00 0.00 C ATOM 722 CG PRO A 45 -7.012 -0.980 -1.760 1.00 0.00 C ATOM 723 CD PRO A 45 -7.002 -0.183 -3.036 1.00 0.00 C ATOM 0 HA PRO A 45 -4.152 -1.751 -3.253 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -5.708 -2.541 -1.092 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -4.964 -0.955 -1.136 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -7.795 -1.738 -1.780 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -7.211 -0.339 -0.901 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -7.980 -0.186 -3.518 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -6.739 0.859 -2.855 1.00 0.00 H new ATOM 731 N VAL A 46 -4.521 -4.021 -3.924 1.00 0.00 N ATOM 732 CA VAL A 46 -4.691 -5.406 -4.320 1.00 0.00 C ATOM 733 C VAL A 46 -4.637 -6.306 -3.090 1.00 0.00 C ATOM 734 O VAL A 46 -3.569 -6.765 -2.680 1.00 0.00 O ATOM 735 CB VAL A 46 -3.614 -5.840 -5.340 1.00 0.00 C ATOM 736 CG1 VAL A 46 -3.863 -7.262 -5.816 1.00 0.00 C ATOM 737 CG2 VAL A 46 -3.577 -4.880 -6.520 1.00 0.00 C ATOM 0 H VAL A 46 -3.561 -3.680 -3.979 1.00 0.00 H new ATOM 0 HA VAL A 46 -5.664 -5.502 -4.801 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.644 -5.812 -4.843 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -3.093 -7.546 -6.533 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -3.834 -7.941 -4.964 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.842 -7.320 -6.293 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -2.813 -5.202 -7.227 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -4.549 -4.873 -7.014 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -3.343 -3.876 -6.165 1.00 0.00 H new ATOM 747 N LEU A 47 -5.791 -6.520 -2.479 1.00 0.00 N ATOM 748 CA LEU A 47 -5.872 -7.313 -1.263 1.00 0.00 C ATOM 749 C LEU A 47 -5.968 -8.797 -1.591 1.00 0.00 C ATOM 750 O LEU A 47 -7.007 -9.427 -1.388 1.00 0.00 O ATOM 751 CB LEU A 47 -7.070 -6.876 -0.414 1.00 0.00 C ATOM 752 CG LEU A 47 -7.018 -5.438 0.103 1.00 0.00 C ATOM 753 CD1 LEU A 47 -8.281 -5.113 0.888 1.00 0.00 C ATOM 754 CD2 LEU A 47 -5.784 -5.225 0.966 1.00 0.00 C ATOM 0 H LEU A 47 -6.686 -6.155 -2.806 1.00 0.00 H new ATOM 0 HA LEU A 47 -4.961 -7.147 -0.689 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -7.977 -6.999 -1.006 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -7.153 -7.548 0.440 1.00 0.00 H new ATOM 0 HG LEU A 47 -6.958 -4.765 -0.752 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -8.230 -4.086 1.250 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -9.151 -5.227 0.241 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -8.368 -5.793 1.736 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -5.764 -4.196 1.325 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -5.813 -5.906 1.817 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -4.889 -5.421 0.376 1.00 0.00 H new ATOM 766 N LEU A 48 -4.884 -9.346 -2.113 1.00 0.00 N ATOM 767 CA LEU A 48 -4.828 -10.759 -2.442 1.00 0.00 C ATOM 768 C LEU A 48 -3.712 -11.429 -1.660 1.00 0.00 C ATOM 769 O LEU A 48 -2.552 -11.036 -1.760 1.00 0.00 O ATOM 770 CB LEU A 48 -4.633 -10.957 -3.949 1.00 0.00 C ATOM 771 CG LEU A 48 -5.797 -10.476 -4.818 1.00 0.00 C ATOM 772 CD1 LEU A 48 -5.484 -10.681 -6.288 1.00 0.00 C ATOM 773 CD2 LEU A 48 -7.081 -11.201 -4.443 1.00 0.00 C ATOM 0 H LEU A 48 -4.028 -8.831 -2.318 1.00 0.00 H new ATOM 0 HA LEU A 48 -5.775 -11.222 -2.164 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -3.728 -10.432 -4.256 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -4.467 -12.017 -4.143 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.939 -9.410 -4.640 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.323 -10.333 -6.891 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -4.589 -10.117 -6.552 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -5.314 -11.741 -6.480 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -7.897 -10.845 -5.072 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -6.950 -12.273 -4.591 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -7.317 -11.005 -3.397 1.00 0.00 H new ATOM 785 N ILE A 49 -4.080 -12.425 -0.870 1.00 0.00 N ATOM 786 CA ILE A 49 -3.135 -13.130 -0.006 1.00 0.00 C ATOM 787 C ILE A 49 -2.002 -13.756 -0.813 1.00 0.00 C ATOM 788 O ILE A 49 -0.840 -13.718 -0.411 1.00 0.00 O ATOM 789 CB ILE A 49 -3.841 -14.245 0.797 1.00 0.00 C ATOM 790 CG1 ILE A 49 -5.083 -13.696 1.502 1.00 0.00 C ATOM 791 CG2 ILE A 49 -2.884 -14.853 1.812 1.00 0.00 C ATOM 792 CD1 ILE A 49 -5.934 -14.766 2.157 1.00 0.00 C ATOM 0 H ILE A 49 -5.038 -12.770 -0.807 1.00 0.00 H new ATOM 0 HA ILE A 49 -2.723 -12.389 0.679 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.154 -15.024 0.102 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -4.772 -12.977 2.260 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -5.691 -13.153 0.778 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -3.396 -15.637 2.370 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -2.025 -15.278 1.293 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -2.545 -14.079 2.501 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -6.796 -14.302 2.637 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.276 -15.473 1.401 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.343 -15.294 2.905 1.00 0.00 H new ATOM 804 N ASP A 50 -2.352 -14.310 -1.963 1.00 0.00 N ATOM 805 CA ASP A 50 -1.390 -15.004 -2.819 1.00 0.00 C ATOM 806 C ASP A 50 -0.421 -14.018 -3.477 1.00 0.00 C ATOM 807 O ASP A 50 0.596 -14.413 -4.049 1.00 0.00 O ATOM 808 CB ASP A 50 -2.140 -15.803 -3.887 1.00 0.00 C ATOM 809 CG ASP A 50 -1.234 -16.718 -4.685 1.00 0.00 C ATOM 810 OD1 ASP A 50 -0.787 -17.746 -4.129 1.00 0.00 O ATOM 811 OD2 ASP A 50 -0.973 -16.420 -5.868 1.00 0.00 O ATOM 0 H ASP A 50 -3.303 -14.294 -2.332 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.803 -15.683 -2.201 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -2.918 -16.398 -3.409 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -2.639 -15.112 -4.566 1.00 0.00 H new ATOM 816 N GLU A 51 -0.736 -12.731 -3.387 1.00 0.00 N ATOM 817 CA GLU A 51 0.102 -11.698 -3.981 1.00 0.00 C ATOM 818 C GLU A 51 0.932 -10.994 -2.909 1.00 0.00 C ATOM 819 O GLU A 51 1.780 -10.156 -3.214 1.00 0.00 O ATOM 820 CB GLU A 51 -0.768 -10.682 -4.727 1.00 0.00 C ATOM 821 CG GLU A 51 -0.358 -10.475 -6.177 1.00 0.00 C ATOM 822 CD GLU A 51 1.041 -9.913 -6.323 1.00 0.00 C ATOM 823 OE1 GLU A 51 2.005 -10.711 -6.378 1.00 0.00 O ATOM 824 OE2 GLU A 51 1.182 -8.672 -6.379 1.00 0.00 O ATOM 0 H GLU A 51 -1.565 -12.379 -2.909 1.00 0.00 H new ATOM 0 HA GLU A 51 0.784 -12.170 -4.688 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -1.806 -11.013 -4.696 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -0.723 -9.726 -4.206 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -0.418 -11.427 -6.705 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -1.067 -9.799 -6.656 1.00 0.00 H new ATOM 831 N ALA A 52 0.695 -11.350 -1.655 1.00 0.00 N ATOM 832 CA ALA A 52 1.392 -10.726 -0.543 1.00 0.00 C ATOM 833 C ALA A 52 2.862 -11.126 -0.539 1.00 0.00 C ATOM 834 O ALA A 52 3.201 -12.282 -0.282 1.00 0.00 O ATOM 835 CB ALA A 52 0.737 -11.101 0.772 1.00 0.00 C ATOM 0 H ALA A 52 0.024 -12.069 -1.383 1.00 0.00 H new ATOM 0 HA ALA A 52 1.331 -9.644 -0.664 1.00 0.00 H new ATOM 0 HB1 ALA A 52 1.272 -10.625 1.594 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.300 -10.765 0.771 1.00 0.00 H new ATOM 0 HB3 ALA A 52 0.767 -12.183 0.898 1.00 0.00 H new ATOM 841 N THR A 53 3.723 -10.170 -0.833 1.00 0.00 N ATOM 842 CA THR A 53 5.153 -10.419 -0.862 1.00 0.00 C ATOM 843 C THR A 53 5.782 -10.038 0.466 1.00 0.00 C ATOM 844 O THR A 53 5.186 -9.305 1.255 1.00 0.00 O ATOM 845 CB THR A 53 5.843 -9.645 -2.010 1.00 0.00 C ATOM 846 OG1 THR A 53 7.239 -9.957 -2.063 1.00 0.00 O ATOM 847 CG2 THR A 53 5.665 -8.144 -1.851 1.00 0.00 C ATOM 0 H THR A 53 3.457 -9.211 -1.056 1.00 0.00 H new ATOM 0 HA THR A 53 5.297 -11.485 -1.038 1.00 0.00 H new ATOM 0 HB THR A 53 5.369 -9.955 -2.941 1.00 0.00 H new ATOM 0 HG1 THR A 53 7.658 -9.459 -2.796 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.162 -7.630 -2.674 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.603 -7.901 -1.859 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.103 -7.824 -0.906 1.00 0.00 H new ATOM 855 N GLU A 54 6.975 -10.548 0.709 1.00 0.00 N ATOM 856 CA GLU A 54 7.691 -10.259 1.941 1.00 0.00 C ATOM 857 C GLU A 54 8.330 -8.886 1.855 1.00 0.00 C ATOM 858 O GLU A 54 9.012 -8.570 0.877 1.00 0.00 O ATOM 859 CB GLU A 54 8.756 -11.322 2.217 1.00 0.00 C ATOM 860 CG GLU A 54 8.177 -12.692 2.523 1.00 0.00 C ATOM 861 CD GLU A 54 9.244 -13.733 2.774 1.00 0.00 C ATOM 862 OE1 GLU A 54 9.798 -13.773 3.895 1.00 0.00 O ATOM 863 OE2 GLU A 54 9.533 -14.525 1.853 1.00 0.00 O ATOM 0 H GLU A 54 7.471 -11.167 0.068 1.00 0.00 H new ATOM 0 HA GLU A 54 6.979 -10.272 2.766 1.00 0.00 H new ATOM 0 HB2 GLU A 54 9.414 -11.399 1.352 1.00 0.00 H new ATOM 0 HB3 GLU A 54 9.371 -11.000 3.057 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.531 -12.622 3.398 1.00 0.00 H new ATOM 0 HG3 GLU A 54 7.552 -13.012 1.690 1.00 0.00 H new ATOM 870 N TRP A 55 8.109 -8.070 2.868 1.00 0.00 N ATOM 871 CA TRP A 55 8.603 -6.706 2.855 1.00 0.00 C ATOM 872 C TRP A 55 9.613 -6.490 3.973 1.00 0.00 C ATOM 873 O TRP A 55 9.547 -7.134 5.022 1.00 0.00 O ATOM 874 CB TRP A 55 7.439 -5.717 2.981 1.00 0.00 C ATOM 875 CG TRP A 55 7.829 -4.294 2.695 1.00 0.00 C ATOM 876 CD1 TRP A 55 7.647 -3.207 3.505 1.00 0.00 C ATOM 877 CD2 TRP A 55 8.475 -3.804 1.513 1.00 0.00 C ATOM 878 NE1 TRP A 55 8.137 -2.076 2.893 1.00 0.00 N ATOM 879 CE2 TRP A 55 8.649 -2.418 1.673 1.00 0.00 C ATOM 880 CE3 TRP A 55 8.920 -4.407 0.331 1.00 0.00 C ATOM 881 CZ2 TRP A 55 9.254 -1.624 0.698 1.00 0.00 C ATOM 882 CZ3 TRP A 55 9.519 -3.619 -0.634 1.00 0.00 C ATOM 883 CH2 TRP A 55 9.679 -2.241 -0.447 1.00 0.00 C ATOM 0 H TRP A 55 7.592 -8.327 3.709 1.00 0.00 H new ATOM 0 HA TRP A 55 9.106 -6.530 1.904 1.00 0.00 H new ATOM 0 HB2 TRP A 55 6.645 -6.013 2.295 1.00 0.00 H new ATOM 0 HB3 TRP A 55 7.028 -5.778 3.989 1.00 0.00 H new ATOM 0 HD1 TRP A 55 7.186 -3.233 4.482 1.00 0.00 H new ATOM 0 HE1 TRP A 55 8.121 -1.135 3.286 1.00 0.00 H new ATOM 0 HE3 TRP A 55 8.798 -5.469 0.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 9.382 -0.561 0.842 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 9.870 -4.075 -1.548 1.00 0.00 H new ATOM 0 HH2 TRP A 55 10.147 -1.653 -1.222 1.00 0.00 H new