USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 292 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 51 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00199) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 180:sc= 0.0318 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 66 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 67 SER OG : rot 180:sc=-0.00131 USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 78 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 ASN : amide:sc= 0.0702 K(o=0.07,f=-1.3) USER MOD Single : A 80 THR OG1 : rot -150:sc= 0.232 USER MOD ----------------------------------------------------------------- ATOM 151 N LYS A 51 -2.111 -5.170 -0.997 1.00 1.12 N ATOM 152 CA LYS A 51 -1.961 -3.963 -0.193 1.00 54.40 C ATOM 153 C LYS A 51 -1.904 -2.723 -1.079 1.00 51.30 C ATOM 154 O LYS A 51 -2.492 -1.690 -0.757 1.00 63.30 O ATOM 155 CB LYS A 51 -0.697 -4.049 0.665 1.00 64.15 C ATOM 156 CG LYS A 51 -0.925 -4.689 2.023 1.00 40.34 C ATOM 157 CD LYS A 51 0.164 -4.305 3.010 1.00 65.01 C ATOM 158 CE LYS A 51 -0.145 -4.817 4.409 1.00 63.12 C ATOM 159 NZ LYS A 51 -0.059 -6.302 4.487 1.00 51.13 N ATOM 0 HA LYS A 51 -2.830 -3.882 0.460 1.00 54.40 H new ATOM 0 HB2 LYS A 51 0.059 -4.620 0.126 1.00 64.15 H new ATOM 0 HB3 LYS A 51 -0.297 -3.045 0.808 1.00 64.15 H new ATOM 0 HG2 LYS A 51 -1.895 -4.382 2.413 1.00 40.34 H new ATOM 0 HG3 LYS A 51 -0.954 -5.773 1.915 1.00 40.34 H new ATOM 0 HD2 LYS A 51 1.119 -4.711 2.676 1.00 65.01 H new ATOM 0 HD3 LYS A 51 0.269 -3.220 3.033 1.00 65.01 H new ATOM 0 HE2 LYS A 51 0.553 -4.375 5.120 1.00 63.12 H new ATOM 0 HE3 LYS A 51 -1.145 -4.495 4.701 1.00 63.12 H new ATOM 0 HZ1 LYS A 51 -0.260 -6.611 5.460 1.00 51.13 H new ATOM 0 HZ2 LYS A 51 -0.754 -6.725 3.839 1.00 51.13 H new ATOM 0 HZ3 LYS A 51 0.897 -6.609 4.217 1.00 51.13 H new ATOM 173 N VAL A 52 -1.193 -2.832 -2.196 1.00 44.05 N ATOM 174 CA VAL A 52 -1.062 -1.720 -3.131 1.00 3.21 C ATOM 175 C VAL A 52 -2.286 -1.612 -4.033 1.00 63.10 C ATOM 176 O VAL A 52 -2.850 -0.533 -4.204 1.00 15.45 O ATOM 177 CB VAL A 52 0.197 -1.868 -4.006 1.00 74.35 C ATOM 178 CG1 VAL A 52 0.301 -0.715 -4.992 1.00 3.32 C ATOM 179 CG2 VAL A 52 1.443 -1.952 -3.138 1.00 31.42 C ATOM 0 H VAL A 52 -0.698 -3.679 -2.476 1.00 44.05 H new ATOM 0 HA VAL A 52 -0.975 -0.813 -2.533 1.00 3.21 H new ATOM 0 HB VAL A 52 0.115 -2.794 -4.575 1.00 74.35 H new ATOM 0 HG11 VAL A 52 1.197 -0.837 -5.601 1.00 3.32 H new ATOM 0 HG12 VAL A 52 -0.578 -0.707 -5.636 1.00 3.32 H new ATOM 0 HG13 VAL A 52 0.359 0.227 -4.446 1.00 3.32 H new ATOM 0 HG21 VAL A 52 2.323 -2.056 -3.773 1.00 31.42 H new ATOM 0 HG22 VAL A 52 1.532 -1.045 -2.541 1.00 31.42 H new ATOM 0 HG23 VAL A 52 1.368 -2.815 -2.477 1.00 31.42 H new ATOM 189 N ASP A 53 -2.690 -2.739 -4.609 1.00 21.05 N ATOM 190 CA ASP A 53 -3.848 -2.773 -5.493 1.00 73.13 C ATOM 191 C ASP A 53 -5.060 -2.126 -4.828 1.00 25.42 C ATOM 192 O ASP A 53 -5.920 -1.559 -5.500 1.00 13.42 O ATOM 193 CB ASP A 53 -4.176 -4.214 -5.886 1.00 22.42 C ATOM 194 CG ASP A 53 -5.007 -4.296 -7.152 1.00 2.53 C ATOM 195 OD1 ASP A 53 -6.121 -3.731 -7.167 1.00 62.14 O ATOM 196 OD2 ASP A 53 -4.543 -4.923 -8.126 1.00 43.32 O ATOM 0 H ASP A 53 -2.232 -3.641 -4.479 1.00 21.05 H new ATOM 0 HA ASP A 53 -3.603 -2.207 -6.392 1.00 73.13 H new ATOM 0 HB2 ASP A 53 -3.248 -4.769 -6.028 1.00 22.42 H new ATOM 0 HB3 ASP A 53 -4.714 -4.696 -5.070 1.00 22.42 H new ATOM 202 N PHE A 54 -5.120 -2.219 -3.503 1.00 63.21 N ATOM 203 CA PHE A 54 -6.226 -1.645 -2.746 1.00 41.14 C ATOM 204 C PHE A 54 -6.264 -0.128 -2.905 1.00 31.34 C ATOM 205 O PHE A 54 -7.148 0.417 -3.565 1.00 72.42 O ATOM 206 CB PHE A 54 -6.104 -2.013 -1.267 1.00 2.23 C ATOM 207 CG PHE A 54 -7.267 -1.552 -0.437 1.00 14.42 C ATOM 208 CD1 PHE A 54 -7.312 -0.260 0.063 1.00 71.33 C ATOM 209 CD2 PHE A 54 -8.318 -2.411 -0.155 1.00 23.43 C ATOM 210 CE1 PHE A 54 -8.382 0.167 0.826 1.00 23.22 C ATOM 211 CE2 PHE A 54 -9.390 -1.990 0.608 1.00 12.23 C ATOM 212 CZ PHE A 54 -9.422 -0.699 1.100 1.00 44.01 C ATOM 0 H PHE A 54 -4.416 -2.686 -2.932 1.00 63.21 H new ATOM 0 HA PHE A 54 -7.156 -2.056 -3.139 1.00 41.14 H new ATOM 0 HB2 PHE A 54 -6.010 -3.095 -1.177 1.00 2.23 H new ATOM 0 HB3 PHE A 54 -5.188 -1.579 -0.867 1.00 2.23 H new ATOM 0 HD1 PHE A 54 -6.501 0.421 -0.146 1.00 71.33 H new ATOM 0 HD2 PHE A 54 -8.298 -3.421 -0.536 1.00 23.43 H new ATOM 0 HE1 PHE A 54 -8.405 1.177 1.208 1.00 23.22 H new ATOM 0 HE2 PHE A 54 -10.202 -2.669 0.820 1.00 12.23 H new ATOM 0 HZ PHE A 54 -10.259 -0.368 1.698 1.00 44.01 H new ATOM 222 N PHE A 55 -5.298 0.549 -2.292 1.00 23.30 N ATOM 223 CA PHE A 55 -5.220 2.003 -2.362 1.00 11.02 C ATOM 224 C PHE A 55 -5.174 2.476 -3.812 1.00 10.20 C ATOM 225 O PHE A 55 -5.552 3.607 -4.120 1.00 73.40 O ATOM 226 CB PHE A 55 -3.987 2.506 -1.609 1.00 70.05 C ATOM 227 CG PHE A 55 -4.197 2.629 -0.127 1.00 61.44 C ATOM 228 CD1 PHE A 55 -4.997 3.633 0.392 1.00 54.51 C ATOM 229 CD2 PHE A 55 -3.595 1.738 0.747 1.00 5.51 C ATOM 230 CE1 PHE A 55 -5.193 3.749 1.756 1.00 74.22 C ATOM 231 CE2 PHE A 55 -3.787 1.849 2.111 1.00 33.51 C ATOM 232 CZ PHE A 55 -4.587 2.855 2.616 1.00 4.20 C ATOM 0 H PHE A 55 -4.558 0.113 -1.741 1.00 23.30 H new ATOM 0 HA PHE A 55 -6.115 2.413 -1.893 1.00 11.02 H new ATOM 0 HB2 PHE A 55 -3.156 1.826 -1.795 1.00 70.05 H new ATOM 0 HB3 PHE A 55 -3.699 3.478 -2.009 1.00 70.05 H new ATOM 0 HD1 PHE A 55 -5.474 4.334 -0.277 1.00 54.51 H new ATOM 0 HD2 PHE A 55 -2.969 0.948 0.358 1.00 5.51 H new ATOM 0 HE1 PHE A 55 -5.819 4.537 2.148 1.00 74.22 H new ATOM 0 HE2 PHE A 55 -3.311 1.149 2.782 1.00 33.51 H new ATOM 0 HZ PHE A 55 -4.738 2.942 3.682 1.00 4.20 H new ATOM 242 N ARG A 56 -4.707 1.603 -4.698 1.00 20.05 N ATOM 243 CA ARG A 56 -4.608 1.931 -6.115 1.00 14.14 C ATOM 244 C ARG A 56 -5.981 2.259 -6.694 1.00 1.34 C ATOM 245 O ARG A 56 -6.098 3.036 -7.641 1.00 55.23 O ATOM 246 CB ARG A 56 -3.982 0.768 -6.887 1.00 31.11 C ATOM 247 CG ARG A 56 -2.466 0.718 -6.790 1.00 50.23 C ATOM 248 CD ARG A 56 -1.810 1.178 -8.084 1.00 12.34 C ATOM 249 NE ARG A 56 -2.182 0.335 -9.215 1.00 74.13 N ATOM 250 CZ ARG A 56 -1.661 -0.866 -9.441 1.00 70.04 C ATOM 251 NH1 ARG A 56 -0.748 -1.362 -8.616 1.00 54.24 N ATOM 252 NH2 ARG A 56 -2.051 -1.574 -10.493 1.00 60.02 N ATOM 0 H ARG A 56 -4.391 0.663 -4.460 1.00 20.05 H new ATOM 0 HA ARG A 56 -3.971 2.810 -6.215 1.00 14.14 H new ATOM 0 HB2 ARG A 56 -4.393 -0.169 -6.511 1.00 31.11 H new ATOM 0 HB3 ARG A 56 -4.268 0.844 -7.936 1.00 31.11 H new ATOM 0 HG2 ARG A 56 -2.132 1.349 -5.967 1.00 50.23 H new ATOM 0 HG3 ARG A 56 -2.148 -0.299 -6.561 1.00 50.23 H new ATOM 0 HD2 ARG A 56 -2.098 2.209 -8.290 1.00 12.34 H new ATOM 0 HD3 ARG A 56 -0.727 1.168 -7.965 1.00 12.34 H new ATOM 0 HE ARG A 56 -2.881 0.687 -9.869 1.00 74.13 H new ATOM 0 HH11 ARG A 56 -0.445 -0.821 -7.806 1.00 54.24 H new ATOM 0 HH12 ARG A 56 -0.349 -2.284 -8.792 1.00 54.24 H new ATOM 0 HH21 ARG A 56 -2.752 -1.196 -11.130 1.00 60.02 H new ATOM 0 HH22 ARG A 56 -1.650 -2.496 -10.665 1.00 60.02 H new ATOM 266 N LYS A 57 -7.019 1.661 -6.118 1.00 20.45 N ATOM 267 CA LYS A 57 -8.385 1.889 -6.575 1.00 2.02 C ATOM 268 C LYS A 57 -9.026 3.046 -5.816 1.00 10.12 C ATOM 269 O LYS A 57 -9.981 3.661 -6.292 1.00 64.41 O ATOM 270 CB LYS A 57 -9.222 0.621 -6.395 1.00 13.01 C ATOM 271 CG LYS A 57 -9.811 0.472 -5.003 1.00 1.04 C ATOM 272 CD LYS A 57 -9.836 -0.981 -4.560 1.00 1.32 C ATOM 273 CE LYS A 57 -9.895 -1.101 -3.045 1.00 24.02 C ATOM 274 NZ LYS A 57 -11.283 -1.337 -2.560 1.00 44.25 N ATOM 0 H LYS A 57 -6.940 1.014 -5.333 1.00 20.45 H new ATOM 0 HA LYS A 57 -8.350 2.147 -7.633 1.00 2.02 H new ATOM 0 HB2 LYS A 57 -10.032 0.624 -7.124 1.00 13.01 H new ATOM 0 HB3 LYS A 57 -8.601 -0.248 -6.612 1.00 13.01 H new ATOM 0 HG2 LYS A 57 -9.226 1.059 -4.295 1.00 1.04 H new ATOM 0 HG3 LYS A 57 -10.824 0.874 -4.991 1.00 1.04 H new ATOM 0 HD2 LYS A 57 -10.699 -1.482 -5.000 1.00 1.32 H new ATOM 0 HD3 LYS A 57 -8.948 -1.491 -4.932 1.00 1.32 H new ATOM 0 HE2 LYS A 57 -9.253 -1.920 -2.720 1.00 24.02 H new ATOM 0 HE3 LYS A 57 -9.503 -0.190 -2.593 1.00 24.02 H new ATOM 0 HZ1 LYS A 57 -11.280 -1.413 -1.523 1.00 44.25 H new ATOM 0 HZ2 LYS A 57 -11.891 -0.544 -2.847 1.00 44.25 H new ATOM 0 HZ3 LYS A 57 -11.649 -2.220 -2.971 1.00 44.25 H new ATOM 288 N LEU A 58 -8.495 3.339 -4.633 1.00 40.24 N ATOM 289 CA LEU A 58 -9.014 4.425 -3.809 1.00 61.02 C ATOM 290 C LEU A 58 -8.899 5.763 -4.534 1.00 65.52 C ATOM 291 O LEU A 58 -9.580 6.728 -4.190 1.00 23.34 O ATOM 292 CB LEU A 58 -8.262 4.486 -2.479 1.00 31.33 C ATOM 293 CG LEU A 58 -8.938 3.797 -1.293 1.00 75.15 C ATOM 294 CD1 LEU A 58 -10.294 4.426 -1.011 1.00 52.02 C ATOM 295 CD2 LEU A 58 -9.086 2.305 -1.557 1.00 23.05 C ATOM 0 H LEU A 58 -7.706 2.839 -4.224 1.00 40.24 H new ATOM 0 HA LEU A 58 -10.068 4.228 -3.615 1.00 61.02 H new ATOM 0 HB2 LEU A 58 -7.278 4.039 -2.620 1.00 31.33 H new ATOM 0 HB3 LEU A 58 -8.103 5.533 -2.222 1.00 31.33 H new ATOM 0 HG LEU A 58 -8.308 3.931 -0.413 1.00 75.15 H new ATOM 0 HD11 LEU A 58 -10.760 3.922 -0.164 1.00 52.02 H new ATOM 0 HD12 LEU A 58 -10.163 5.483 -0.778 1.00 52.02 H new ATOM 0 HD13 LEU A 58 -10.932 4.324 -1.889 1.00 52.02 H new ATOM 0 HD21 LEU A 58 -9.569 1.830 -0.703 1.00 23.05 H new ATOM 0 HD22 LEU A 58 -9.694 2.152 -2.449 1.00 23.05 H new ATOM 0 HD23 LEU A 58 -8.101 1.863 -1.709 1.00 23.05 H new ATOM 307 N GLY A 59 -8.032 5.811 -5.541 1.00 73.24 N ATOM 308 CA GLY A 59 -7.845 7.034 -6.300 1.00 70.54 C ATOM 309 C GLY A 59 -6.449 7.603 -6.147 1.00 4.04 C ATOM 310 O GLY A 59 -6.223 8.788 -6.395 1.00 34.13 O ATOM 0 H GLY A 59 -7.456 5.026 -5.845 1.00 73.24 H new ATOM 0 HA2 GLY A 59 -8.040 6.837 -7.354 1.00 70.54 H new ATOM 0 HA3 GLY A 59 -8.574 7.776 -5.974 1.00 70.54 H new ATOM 314 N TYR A 60 -5.509 6.759 -5.735 1.00 14.33 N ATOM 315 CA TYR A 60 -4.129 7.186 -5.544 1.00 11.35 C ATOM 316 C TYR A 60 -3.275 6.829 -6.757 1.00 14.11 C ATOM 317 O TYR A 60 -3.780 6.312 -7.753 1.00 63.55 O ATOM 318 CB TYR A 60 -3.543 6.543 -4.286 1.00 64.54 C ATOM 319 CG TYR A 60 -4.029 7.172 -3.001 1.00 14.03 C ATOM 320 CD1 TYR A 60 -3.672 8.471 -2.660 1.00 72.34 C ATOM 321 CD2 TYR A 60 -4.849 6.468 -2.126 1.00 61.44 C ATOM 322 CE1 TYR A 60 -4.113 9.048 -1.486 1.00 52.23 C ATOM 323 CE2 TYR A 60 -5.296 7.038 -0.951 1.00 30.11 C ATOM 324 CZ TYR A 60 -4.926 8.329 -0.635 1.00 12.23 C ATOM 325 OH TYR A 60 -5.369 8.902 0.536 1.00 51.03 O ATOM 0 H TYR A 60 -5.678 5.775 -5.527 1.00 14.33 H new ATOM 0 HA TYR A 60 -4.124 8.270 -5.426 1.00 11.35 H new ATOM 0 HB2 TYR A 60 -3.795 5.483 -4.279 1.00 64.54 H new ATOM 0 HB3 TYR A 60 -2.456 6.612 -4.326 1.00 64.54 H new ATOM 0 HD1 TYR A 60 -3.038 9.039 -3.325 1.00 72.34 H new ATOM 0 HD2 TYR A 60 -5.141 5.457 -2.370 1.00 61.44 H new ATOM 0 HE1 TYR A 60 -3.823 10.058 -1.235 1.00 52.23 H new ATOM 0 HE2 TYR A 60 -5.932 6.476 -0.283 1.00 30.11 H new ATOM 0 HH TYR A 60 -5.932 8.263 1.020 1.00 51.03 H new ATOM 335 N SER A 61 -1.980 7.108 -6.663 1.00 63.13 N ATOM 336 CA SER A 61 -1.055 6.820 -7.753 1.00 62.34 C ATOM 337 C SER A 61 -0.158 5.635 -7.406 1.00 53.41 C ATOM 338 O SER A 61 0.344 5.530 -6.287 1.00 32.33 O ATOM 339 CB SER A 61 -0.198 8.049 -8.062 1.00 73.11 C ATOM 340 OG SER A 61 -0.644 8.699 -9.240 1.00 34.53 O ATOM 0 H SER A 61 -1.547 7.533 -5.843 1.00 63.13 H new ATOM 0 HA SER A 61 -1.641 6.564 -8.635 1.00 62.34 H new ATOM 0 HB2 SER A 61 -0.237 8.744 -7.223 1.00 73.11 H new ATOM 0 HB3 SER A 61 0.843 7.750 -8.180 1.00 73.11 H new ATOM 0 HG SER A 61 -0.081 9.482 -9.415 1.00 34.53 H new ATOM 346 N SER A 62 0.038 4.746 -8.374 1.00 24.41 N ATOM 347 CA SER A 62 0.872 3.566 -8.170 1.00 70.14 C ATOM 348 C SER A 62 2.253 3.959 -7.657 1.00 42.02 C ATOM 349 O SER A 62 2.803 3.313 -6.766 1.00 20.12 O ATOM 350 CB SER A 62 1.005 2.779 -9.476 1.00 13.12 C ATOM 351 OG SER A 62 1.066 3.649 -10.593 1.00 12.22 O ATOM 0 H SER A 62 -0.369 4.820 -9.307 1.00 24.41 H new ATOM 0 HA SER A 62 0.392 2.936 -7.421 1.00 70.14 H new ATOM 0 HB2 SER A 62 1.903 2.162 -9.442 1.00 13.12 H new ATOM 0 HB3 SER A 62 0.157 2.102 -9.584 1.00 13.12 H new ATOM 0 HG SER A 62 1.153 3.121 -11.414 1.00 12.22 H new ATOM 357 N SER A 63 2.809 5.023 -8.228 1.00 61.21 N ATOM 358 CA SER A 63 4.130 5.501 -7.832 1.00 34.24 C ATOM 359 C SER A 63 4.127 5.960 -6.377 1.00 71.10 C ATOM 360 O SER A 63 5.165 5.968 -5.716 1.00 32.42 O ATOM 361 CB SER A 63 4.573 6.648 -8.740 1.00 43.15 C ATOM 362 OG SER A 63 5.547 7.457 -8.103 1.00 33.31 O ATOM 0 H SER A 63 2.366 5.570 -8.966 1.00 61.21 H new ATOM 0 HA SER A 63 4.834 4.675 -7.933 1.00 34.24 H new ATOM 0 HB2 SER A 63 4.981 6.245 -9.667 1.00 43.15 H new ATOM 0 HB3 SER A 63 3.710 7.257 -9.009 1.00 43.15 H new ATOM 0 HG SER A 63 5.815 8.182 -8.705 1.00 33.31 H new ATOM 368 N GLU A 64 2.952 6.343 -5.886 1.00 33.42 N ATOM 369 CA GLU A 64 2.814 6.805 -4.510 1.00 50.12 C ATOM 370 C GLU A 64 2.715 5.625 -3.548 1.00 30.35 C ATOM 371 O GLU A 64 3.483 5.525 -2.590 1.00 70.33 O ATOM 372 CB GLU A 64 1.579 7.697 -4.370 1.00 2.14 C ATOM 373 CG GLU A 64 1.655 8.975 -5.188 1.00 34.22 C ATOM 374 CD GLU A 64 2.209 10.143 -4.395 1.00 14.03 C ATOM 375 OE1 GLU A 64 1.655 11.256 -4.516 1.00 52.21 O ATOM 376 OE2 GLU A 64 3.193 9.944 -3.654 1.00 44.32 O ATOM 0 H GLU A 64 2.083 6.342 -6.420 1.00 33.42 H new ATOM 0 HA GLU A 64 3.702 7.384 -4.257 1.00 50.12 H new ATOM 0 HB2 GLU A 64 0.697 7.133 -4.674 1.00 2.14 H new ATOM 0 HB3 GLU A 64 1.445 7.955 -3.320 1.00 2.14 H new ATOM 0 HG2 GLU A 64 2.282 8.805 -6.063 1.00 34.22 H new ATOM 0 HG3 GLU A 64 0.660 9.228 -5.553 1.00 34.22 H new ATOM 384 N ILE A 65 1.763 4.735 -3.807 1.00 71.33 N ATOM 385 CA ILE A 65 1.563 3.562 -2.966 1.00 4.02 C ATOM 386 C ILE A 65 2.768 2.629 -3.029 1.00 31.01 C ATOM 387 O ILE A 65 3.338 2.263 -2.001 1.00 12.23 O ATOM 388 CB ILE A 65 0.301 2.782 -3.377 1.00 65.13 C ATOM 389 CG1 ILE A 65 -0.937 3.674 -3.261 1.00 22.21 C ATOM 390 CG2 ILE A 65 0.146 1.536 -2.518 1.00 34.54 C ATOM 391 CD1 ILE A 65 -2.065 3.264 -4.180 1.00 32.23 C ATOM 0 H ILE A 65 1.117 4.804 -4.594 1.00 71.33 H new ATOM 0 HA ILE A 65 1.439 3.923 -1.945 1.00 4.02 H new ATOM 0 HB ILE A 65 0.405 2.472 -4.417 1.00 65.13 H new ATOM 0 HG12 ILE A 65 -1.293 3.655 -2.231 1.00 22.21 H new ATOM 0 HG13 ILE A 65 -0.655 4.703 -3.482 1.00 22.21 H new ATOM 0 HG21 ILE A 65 -0.751 0.995 -2.820 1.00 34.54 H new ATOM 0 HG22 ILE A 65 1.018 0.894 -2.647 1.00 34.54 H new ATOM 0 HG23 ILE A 65 0.060 1.825 -1.470 1.00 34.54 H new ATOM 0 HD11 ILE A 65 -2.909 3.940 -4.044 1.00 32.23 H new ATOM 0 HD12 ILE A 65 -1.726 3.310 -5.215 1.00 32.23 H new ATOM 0 HD13 ILE A 65 -2.374 2.246 -3.945 1.00 32.23 H new ATOM 403 N HIS A 66 3.151 2.247 -4.244 1.00 22.14 N ATOM 404 CA HIS A 66 4.290 1.357 -4.442 1.00 12.25 C ATOM 405 C HIS A 66 5.538 1.913 -3.762 1.00 52.12 C ATOM 406 O HIS A 66 6.410 1.159 -3.332 1.00 64.14 O ATOM 407 CB HIS A 66 4.554 1.157 -5.934 1.00 51.33 C ATOM 408 CG HIS A 66 5.269 -0.121 -6.249 1.00 50.13 C ATOM 409 ND1 HIS A 66 6.551 -0.160 -6.756 1.00 34.10 N ATOM 410 CD2 HIS A 66 4.874 -1.410 -6.126 1.00 43.23 C ATOM 411 CE1 HIS A 66 6.913 -1.418 -6.932 1.00 21.23 C ATOM 412 NE2 HIS A 66 5.914 -2.197 -6.557 1.00 53.11 N ATOM 0 H HIS A 66 2.690 2.540 -5.105 1.00 22.14 H new ATOM 0 HA HIS A 66 4.050 0.394 -3.991 1.00 12.25 H new ATOM 0 HB2 HIS A 66 3.604 1.174 -6.468 1.00 51.33 H new ATOM 0 HB3 HIS A 66 5.144 1.995 -6.306 1.00 51.33 H new ATOM 0 HD2 HIS A 66 3.919 -1.755 -5.758 1.00 43.23 H new ATOM 0 HE1 HIS A 66 7.865 -1.753 -7.317 1.00 21.23 H new ATOM 0 HE2 HIS A 66 5.915 -3.217 -6.583 1.00 53.11 H new ATOM 421 N SER A 67 5.616 3.237 -3.669 1.00 73.51 N ATOM 422 CA SER A 67 6.758 3.894 -3.047 1.00 4.21 C ATOM 423 C SER A 67 6.757 3.672 -1.538 1.00 64.00 C ATOM 424 O SER A 67 7.647 3.018 -0.994 1.00 63.40 O ATOM 425 CB SER A 67 6.742 5.392 -3.354 1.00 4.51 C ATOM 426 OG SER A 67 7.326 6.136 -2.298 1.00 53.22 O ATOM 0 H SER A 67 4.901 3.875 -4.017 1.00 73.51 H new ATOM 0 HA SER A 67 7.667 3.456 -3.460 1.00 4.21 H new ATOM 0 HB2 SER A 67 7.284 5.582 -4.280 1.00 4.51 H new ATOM 0 HB3 SER A 67 5.716 5.723 -3.512 1.00 4.51 H new ATOM 0 HG SER A 67 7.305 7.090 -2.520 1.00 53.22 H new ATOM 432 N VAL A 68 5.750 4.222 -0.866 1.00 2.12 N ATOM 433 CA VAL A 68 5.631 4.085 0.580 1.00 32.55 C ATOM 434 C VAL A 68 5.722 2.623 1.003 1.00 64.40 C ATOM 435 O VAL A 68 6.343 2.295 2.015 1.00 63.21 O ATOM 436 CB VAL A 68 4.303 4.673 1.092 1.00 13.24 C ATOM 437 CG1 VAL A 68 4.306 6.189 0.965 1.00 73.30 C ATOM 438 CG2 VAL A 68 3.127 4.069 0.339 1.00 44.34 C ATOM 0 H VAL A 68 5.005 4.767 -1.301 1.00 2.12 H new ATOM 0 HA VAL A 68 6.460 4.640 1.019 1.00 32.55 H new ATOM 0 HB VAL A 68 4.197 4.421 2.147 1.00 13.24 H new ATOM 0 HG11 VAL A 68 3.360 6.587 1.332 1.00 73.30 H new ATOM 0 HG12 VAL A 68 5.125 6.602 1.553 1.00 73.30 H new ATOM 0 HG13 VAL A 68 4.435 6.466 -0.081 1.00 73.30 H new ATOM 0 HG21 VAL A 68 2.197 4.496 0.714 1.00 44.34 H new ATOM 0 HG22 VAL A 68 3.224 4.288 -0.724 1.00 44.34 H new ATOM 0 HG23 VAL A 68 3.116 2.989 0.487 1.00 44.34 H new ATOM 448 N LEU A 69 5.100 1.747 0.221 1.00 33.51 N ATOM 449 CA LEU A 69 5.111 0.317 0.514 1.00 41.51 C ATOM 450 C LEU A 69 6.513 -0.261 0.347 1.00 72.15 C ATOM 451 O LEU A 69 6.884 -1.217 1.027 1.00 45.12 O ATOM 452 CB LEU A 69 4.130 -0.418 -0.402 1.00 4.44 C ATOM 453 CG LEU A 69 2.745 -0.695 0.184 1.00 44.12 C ATOM 454 CD1 LEU A 69 2.835 -1.713 1.310 1.00 61.24 C ATOM 455 CD2 LEU A 69 2.108 0.595 0.680 1.00 52.45 C ATOM 0 H LEU A 69 4.582 2.001 -0.620 1.00 33.51 H new ATOM 0 HA LEU A 69 4.803 0.180 1.550 1.00 41.51 H new ATOM 0 HB2 LEU A 69 4.007 0.167 -1.313 1.00 4.44 H new ATOM 0 HB3 LEU A 69 4.577 -1.369 -0.692 1.00 4.44 H new ATOM 0 HG LEU A 69 2.115 -1.109 -0.603 1.00 44.12 H new ATOM 0 HD11 LEU A 69 1.840 -1.897 1.714 1.00 61.24 H new ATOM 0 HD12 LEU A 69 3.249 -2.645 0.925 1.00 61.24 H new ATOM 0 HD13 LEU A 69 3.481 -1.327 2.098 1.00 61.24 H new ATOM 0 HD21 LEU A 69 1.123 0.379 1.094 1.00 52.45 H new ATOM 0 HD22 LEU A 69 2.737 1.038 1.452 1.00 52.45 H new ATOM 0 HD23 LEU A 69 2.007 1.294 -0.150 1.00 52.45 H new ATOM 467 N GLN A 70 7.285 0.325 -0.563 1.00 53.21 N ATOM 468 CA GLN A 70 8.646 -0.132 -0.819 1.00 33.45 C ATOM 469 C GLN A 70 9.583 0.296 0.305 1.00 23.24 C ATOM 470 O GLN A 70 10.606 -0.343 0.553 1.00 20.22 O ATOM 471 CB GLN A 70 9.148 0.415 -2.155 1.00 33.10 C ATOM 472 CG GLN A 70 10.627 0.164 -2.398 1.00 44.34 C ATOM 473 CD GLN A 70 10.972 -1.311 -2.427 1.00 64.41 C ATOM 474 OE1 GLN A 70 10.211 -2.129 -2.947 1.00 51.33 O ATOM 475 NE2 GLN A 70 12.124 -1.662 -1.869 1.00 1.55 N ATOM 0 H GLN A 70 6.991 1.117 -1.135 1.00 53.21 H new ATOM 0 HA GLN A 70 8.635 -1.221 -0.863 1.00 33.45 H new ATOM 0 HB2 GLN A 70 8.574 -0.039 -2.963 1.00 33.10 H new ATOM 0 HB3 GLN A 70 8.959 1.488 -2.193 1.00 33.10 H new ATOM 0 HG2 GLN A 70 10.918 0.620 -3.344 1.00 44.34 H new ATOM 0 HG3 GLN A 70 11.208 0.654 -1.616 1.00 44.34 H new ATOM 0 HE21 GLN A 70 12.725 -0.952 -1.449 1.00 1.55 H new ATOM 0 HE22 GLN A 70 12.409 -2.641 -1.860 1.00 1.55 H new ATOM 484 N LYS A 71 9.230 1.384 0.982 1.00 50.14 N ATOM 485 CA LYS A 71 10.039 1.898 2.080 1.00 54.53 C ATOM 486 C LYS A 71 9.559 1.343 3.417 1.00 63.41 C ATOM 487 O LYS A 71 10.336 1.220 4.364 1.00 22.14 O ATOM 488 CB LYS A 71 9.988 3.428 2.104 1.00 0.42 C ATOM 489 CG LYS A 71 11.077 4.060 2.954 1.00 24.22 C ATOM 490 CD LYS A 71 10.627 5.386 3.542 1.00 13.51 C ATOM 491 CE LYS A 71 11.772 6.103 4.242 1.00 32.24 C ATOM 492 NZ LYS A 71 11.279 7.124 5.207 1.00 53.12 N ATOM 0 H LYS A 71 8.388 1.927 0.789 1.00 50.14 H new ATOM 0 HA LYS A 71 11.068 1.576 1.922 1.00 54.53 H new ATOM 0 HB2 LYS A 71 10.072 3.802 1.084 1.00 0.42 H new ATOM 0 HB3 LYS A 71 9.015 3.745 2.480 1.00 0.42 H new ATOM 0 HG2 LYS A 71 11.352 3.379 3.759 1.00 24.22 H new ATOM 0 HG3 LYS A 71 11.970 4.214 2.348 1.00 24.22 H new ATOM 0 HD2 LYS A 71 10.229 6.020 2.750 1.00 13.51 H new ATOM 0 HD3 LYS A 71 9.816 5.215 4.250 1.00 13.51 H new ATOM 0 HE2 LYS A 71 12.389 5.375 4.768 1.00 32.24 H new ATOM 0 HE3 LYS A 71 12.408 6.583 3.499 1.00 32.24 H new ATOM 0 HZ1 LYS A 71 12.089 7.590 5.663 1.00 53.12 H new ATOM 0 HZ2 LYS A 71 10.711 7.833 4.702 1.00 53.12 H new ATOM 0 HZ3 LYS A 71 10.692 6.662 5.931 1.00 53.12 H new ATOM 506 N LEU A 72 8.276 1.006 3.486 1.00 62.32 N ATOM 507 CA LEU A 72 7.694 0.460 4.707 1.00 35.12 C ATOM 508 C LEU A 72 7.797 -1.062 4.727 1.00 62.15 C ATOM 509 O LEU A 72 8.383 -1.642 5.639 1.00 24.14 O ATOM 510 CB LEU A 72 6.229 0.885 4.831 1.00 75.54 C ATOM 511 CG LEU A 72 5.971 2.195 5.574 1.00 50.52 C ATOM 512 CD1 LEU A 72 6.828 3.312 5.000 1.00 43.21 C ATOM 513 CD2 LEU A 72 4.496 2.565 5.508 1.00 75.41 C ATOM 0 H LEU A 72 7.619 1.101 2.711 1.00 62.32 H new ATOM 0 HA LEU A 72 8.254 0.854 5.555 1.00 35.12 H new ATOM 0 HB2 LEU A 72 5.810 0.971 3.828 1.00 75.54 H new ATOM 0 HB3 LEU A 72 5.682 0.090 5.338 1.00 75.54 H new ATOM 0 HG LEU A 72 6.244 2.056 6.620 1.00 50.52 H new ATOM 0 HD11 LEU A 72 6.631 4.237 5.542 1.00 43.21 H new ATOM 0 HD12 LEU A 72 7.881 3.051 5.100 1.00 43.21 H new ATOM 0 HD13 LEU A 72 6.587 3.450 3.946 1.00 43.21 H new ATOM 0 HD21 LEU A 72 4.331 3.501 6.043 1.00 75.41 H new ATOM 0 HD22 LEU A 72 4.197 2.685 4.467 1.00 75.41 H new ATOM 0 HD23 LEU A 72 3.902 1.775 5.968 1.00 75.41 H new ATOM 525 N GLY A 73 7.223 -1.702 3.712 1.00 24.52 N ATOM 526 CA GLY A 73 7.265 -3.150 3.631 1.00 35.12 C ATOM 527 C GLY A 73 5.993 -3.796 4.145 1.00 20.23 C ATOM 528 O GLY A 73 4.892 -3.312 3.882 1.00 55.03 O ATOM 0 H GLY A 73 6.730 -1.244 2.945 1.00 24.52 H new ATOM 0 HA2 GLY A 73 7.428 -3.448 2.595 1.00 35.12 H new ATOM 0 HA3 GLY A 73 8.114 -3.519 4.206 1.00 35.12 H new ATOM 532 N VAL A 74 6.143 -4.893 4.881 1.00 70.41 N ATOM 533 CA VAL A 74 4.997 -5.606 5.432 1.00 22.40 C ATOM 534 C VAL A 74 4.753 -5.213 6.885 1.00 20.41 C ATOM 535 O VAL A 74 3.650 -5.377 7.405 1.00 75.33 O ATOM 536 CB VAL A 74 5.194 -7.132 5.351 1.00 42.13 C ATOM 537 CG1 VAL A 74 3.951 -7.857 5.844 1.00 31.42 C ATOM 538 CG2 VAL A 74 5.537 -7.550 3.930 1.00 71.14 C ATOM 0 H VAL A 74 7.047 -5.307 5.109 1.00 70.41 H new ATOM 0 HA VAL A 74 4.131 -5.326 4.832 1.00 22.40 H new ATOM 0 HB VAL A 74 6.027 -7.409 5.997 1.00 42.13 H new ATOM 0 HG11 VAL A 74 4.108 -8.934 5.780 1.00 31.42 H new ATOM 0 HG12 VAL A 74 3.755 -7.580 6.880 1.00 31.42 H new ATOM 0 HG13 VAL A 74 3.098 -7.577 5.226 1.00 31.42 H new ATOM 0 HG21 VAL A 74 5.673 -8.631 3.891 1.00 71.14 H new ATOM 0 HG22 VAL A 74 4.727 -7.262 3.260 1.00 71.14 H new ATOM 0 HG23 VAL A 74 6.458 -7.057 3.618 1.00 71.14 H new ATOM 548 N GLN A 75 5.789 -4.694 7.534 1.00 1.41 N ATOM 549 CA GLN A 75 5.687 -4.278 8.928 1.00 51.23 C ATOM 550 C GLN A 75 4.742 -3.089 9.073 1.00 43.44 C ATOM 551 O GLN A 75 4.227 -2.821 10.158 1.00 62.14 O ATOM 552 CB GLN A 75 7.068 -3.916 9.478 1.00 53.21 C ATOM 553 CG GLN A 75 7.681 -2.689 8.822 1.00 31.24 C ATOM 554 CD GLN A 75 9.002 -2.291 9.452 1.00 53.31 C ATOM 555 OE1 GLN A 75 9.885 -3.125 9.650 1.00 31.12 O ATOM 556 NE2 GLN A 75 9.142 -1.009 9.771 1.00 62.45 N ATOM 0 H GLN A 75 6.709 -4.551 7.117 1.00 1.41 H new ATOM 0 HA GLN A 75 5.283 -5.113 9.501 1.00 51.23 H new ATOM 0 HB2 GLN A 75 6.989 -3.743 10.551 1.00 53.21 H new ATOM 0 HB3 GLN A 75 7.738 -4.764 9.341 1.00 53.21 H new ATOM 0 HG2 GLN A 75 7.833 -2.886 7.761 1.00 31.24 H new ATOM 0 HG3 GLN A 75 6.982 -1.855 8.894 1.00 31.24 H new ATOM 0 HE21 GLN A 75 8.383 -0.352 9.589 1.00 62.45 H new ATOM 0 HE22 GLN A 75 10.008 -0.681 10.198 1.00 62.45 H new ATOM 565 N ALA A 76 4.519 -2.379 7.971 1.00 10.21 N ATOM 566 CA ALA A 76 3.635 -1.220 7.974 1.00 22.34 C ATOM 567 C ALA A 76 2.281 -1.564 8.587 1.00 3.32 C ATOM 568 O ALA A 76 1.977 -2.732 8.827 1.00 61.21 O ATOM 569 CB ALA A 76 3.457 -0.687 6.561 1.00 61.13 C ATOM 0 H ALA A 76 4.939 -2.587 7.065 1.00 10.21 H new ATOM 0 HA ALA A 76 4.096 -0.445 8.586 1.00 22.34 H new ATOM 0 HB1 ALA A 76 2.794 0.178 6.579 1.00 61.13 H new ATOM 0 HB2 ALA A 76 4.426 -0.393 6.158 1.00 61.13 H new ATOM 0 HB3 ALA A 76 3.023 -1.463 5.931 1.00 61.13 H new ATOM 575 N ASP A 77 1.474 -0.540 8.839 1.00 54.14 N ATOM 576 CA ASP A 77 0.153 -0.733 9.423 1.00 34.20 C ATOM 577 C ASP A 77 -0.913 0.000 8.614 1.00 31.12 C ATOM 578 O ASP A 77 -0.603 0.889 7.819 1.00 20.43 O ATOM 579 CB ASP A 77 0.135 -0.246 10.872 1.00 2.23 C ATOM 580 CG ASP A 77 1.464 -0.460 11.571 1.00 54.32 C ATOM 581 OD1 ASP A 77 2.030 -1.565 11.442 1.00 23.33 O ATOM 582 OD2 ASP A 77 1.937 0.477 12.246 1.00 51.34 O ATOM 0 H ASP A 77 1.712 0.433 8.648 1.00 54.14 H new ATOM 0 HA ASP A 77 -0.072 -1.799 9.404 1.00 34.20 H new ATOM 0 HB2 ASP A 77 -0.117 0.814 10.893 1.00 2.23 H new ATOM 0 HB3 ASP A 77 -0.649 -0.770 11.419 1.00 2.23 H new ATOM 588 N THR A 78 -2.171 -0.379 8.820 1.00 62.01 N ATOM 589 CA THR A 78 -3.281 0.241 8.109 1.00 73.25 C ATOM 590 C THR A 78 -3.269 1.756 8.280 1.00 22.42 C ATOM 591 O THR A 78 -3.762 2.491 7.426 1.00 14.25 O ATOM 592 CB THR A 78 -4.637 -0.308 8.595 1.00 64.32 C ATOM 593 OG1 THR A 78 -4.627 -1.740 8.557 1.00 3.40 O ATOM 594 CG2 THR A 78 -5.774 0.219 7.733 1.00 23.32 C ATOM 0 H THR A 78 -2.446 -1.112 9.474 1.00 62.01 H new ATOM 0 HA THR A 78 -3.155 -0.003 7.054 1.00 73.25 H new ATOM 0 HB THR A 78 -4.794 0.027 9.620 1.00 64.32 H new ATOM 0 HG1 THR A 78 -5.491 -2.082 8.869 1.00 3.40 H new ATOM 0 HG21 THR A 78 -6.721 -0.182 8.095 1.00 23.32 H new ATOM 0 HG22 THR A 78 -5.797 1.307 7.786 1.00 23.32 H new ATOM 0 HG23 THR A 78 -5.620 -0.090 6.699 1.00 23.32 H new ATOM 602 N ASN A 79 -2.700 2.216 9.390 1.00 22.15 N ATOM 603 CA ASN A 79 -2.622 3.643 9.674 1.00 1.43 C ATOM 604 C ASN A 79 -1.377 4.258 9.041 1.00 22.33 C ATOM 605 O ASN A 79 -1.431 5.343 8.463 1.00 51.42 O ATOM 606 CB ASN A 79 -2.611 3.885 11.184 1.00 15.25 C ATOM 607 CG ASN A 79 -3.495 2.906 11.933 1.00 33.43 C ATOM 608 OD1 ASN A 79 -3.125 1.749 12.137 1.00 42.31 O ATOM 609 ND2 ASN A 79 -4.671 3.364 12.344 1.00 1.33 N ATOM 0 H ASN A 79 -2.286 1.620 10.107 1.00 22.15 H new ATOM 0 HA ASN A 79 -3.501 4.121 9.242 1.00 1.43 H new ATOM 0 HB2 ASN A 79 -1.589 3.805 11.555 1.00 15.25 H new ATOM 0 HB3 ASN A 79 -2.945 4.902 11.389 1.00 15.25 H new ATOM 0 HD21 ASN A 79 -5.309 2.750 12.851 1.00 1.33 H new ATOM 0 HD22 ASN A 79 -4.937 4.330 12.153 1.00 1.33 H new ATOM 616 N THR A 80 -0.254 3.553 9.154 1.00 52.51 N ATOM 617 CA THR A 80 1.005 4.029 8.594 1.00 62.04 C ATOM 618 C THR A 80 0.845 4.409 7.127 1.00 42.01 C ATOM 619 O THR A 80 1.209 5.511 6.717 1.00 1.41 O ATOM 620 CB THR A 80 2.112 2.965 8.719 1.00 13.33 C ATOM 621 OG1 THR A 80 1.907 2.182 9.900 1.00 63.20 O ATOM 622 CG2 THR A 80 3.486 3.617 8.768 1.00 74.42 C ATOM 0 H THR A 80 -0.192 2.652 9.628 1.00 52.51 H new ATOM 0 HA THR A 80 1.292 4.911 9.166 1.00 62.04 H new ATOM 0 HB THR A 80 2.065 2.319 7.843 1.00 13.33 H new ATOM 0 HG1 THR A 80 2.772 1.870 10.240 1.00 63.20 H new ATOM 0 HG21 THR A 80 4.252 2.846 8.856 1.00 74.42 H new ATOM 0 HG22 THR A 80 3.650 4.189 7.855 1.00 74.42 H new ATOM 0 HG23 THR A 80 3.542 4.284 9.628 1.00 74.42 H new ATOM 630 N VAL A 81 0.298 3.490 6.338 1.00 71.04 N ATOM 631 CA VAL A 81 0.087 3.730 4.915 1.00 44.22 C ATOM 632 C VAL A 81 -0.657 5.040 4.683 1.00 61.22 C ATOM 633 O VAL A 81 -0.162 5.936 3.997 1.00 30.22 O ATOM 634 CB VAL A 81 -0.702 2.581 4.261 1.00 32.24 C ATOM 635 CG1 VAL A 81 -0.797 2.784 2.757 1.00 11.45 C ATOM 636 CG2 VAL A 81 -0.059 1.241 4.587 1.00 63.32 C ATOM 0 H VAL A 81 -0.007 2.572 6.660 1.00 71.04 H new ATOM 0 HA VAL A 81 1.074 3.789 4.455 1.00 44.22 H new ATOM 0 HB VAL A 81 -1.714 2.582 4.667 1.00 32.24 H new ATOM 0 HG11 VAL A 81 -1.358 1.961 2.314 1.00 11.45 H new ATOM 0 HG12 VAL A 81 -1.306 3.725 2.548 1.00 11.45 H new ATOM 0 HG13 VAL A 81 0.205 2.811 2.330 1.00 11.45 H new ATOM 0 HG21 VAL A 81 -0.629 0.440 4.117 1.00 63.32 H new ATOM 0 HG22 VAL A 81 0.964 1.227 4.211 1.00 63.32 H new ATOM 0 HG23 VAL A 81 -0.050 1.095 5.667 1.00 63.32 H new ATOM 646 N LEU A 82 -1.850 5.145 5.258 1.00 1.23 N ATOM 647 CA LEU A 82 -2.664 6.347 5.115 1.00 12.23 C ATOM 648 C LEU A 82 -1.865 7.594 5.479 1.00 43.14 C ATOM 649 O LEU A 82 -1.845 8.571 4.731 1.00 64.23 O ATOM 650 CB LEU A 82 -3.909 6.251 5.999 1.00 54.04 C ATOM 651 CG LEU A 82 -4.844 5.074 5.716 1.00 41.24 C ATOM 652 CD1 LEU A 82 -5.605 4.682 6.973 1.00 34.13 C ATOM 653 CD2 LEU A 82 -5.810 5.419 4.591 1.00 44.30 C ATOM 0 H LEU A 82 -2.275 4.413 5.827 1.00 1.23 H new ATOM 0 HA LEU A 82 -2.970 6.426 4.072 1.00 12.23 H new ATOM 0 HB2 LEU A 82 -3.588 6.192 7.039 1.00 54.04 H new ATOM 0 HB3 LEU A 82 -4.478 7.175 5.893 1.00 54.04 H new ATOM 0 HG LEU A 82 -4.240 4.223 5.402 1.00 41.24 H new ATOM 0 HD11 LEU A 82 -6.265 3.843 6.752 1.00 34.13 H new ATOM 0 HD12 LEU A 82 -4.898 4.393 7.751 1.00 34.13 H new ATOM 0 HD13 LEU A 82 -6.198 5.529 7.318 1.00 34.13 H new ATOM 0 HD21 LEU A 82 -6.468 4.570 4.403 1.00 44.30 H new ATOM 0 HD22 LEU A 82 -6.407 6.285 4.877 1.00 44.30 H new ATOM 0 HD23 LEU A 82 -5.247 5.649 3.686 1.00 44.30 H new ATOM 665 N GLY A 83 -1.204 7.553 6.632 1.00 21.10 N ATOM 666 CA GLY A 83 -0.410 8.684 7.073 1.00 43.31 C ATOM 667 C GLY A 83 0.579 9.145 6.020 1.00 72.02 C ATOM 668 O GLY A 83 0.652 10.332 5.706 1.00 14.40 O ATOM 0 H GLY A 83 -1.205 6.756 7.269 1.00 21.10 H new ATOM 0 HA2 GLY A 83 -1.072 9.510 7.331 1.00 43.31 H new ATOM 0 HA3 GLY A 83 0.130 8.413 7.980 1.00 43.31 H new ATOM 672 N GLU A 84 1.341 8.203 5.473 1.00 33.15 N ATOM 673 CA GLU A 84 2.331 8.520 4.451 1.00 3.31 C ATOM 674 C GLU A 84 1.702 9.321 3.315 1.00 23.00 C ATOM 675 O GLU A 84 2.298 10.273 2.808 1.00 22.01 O ATOM 676 CB GLU A 84 2.956 7.237 3.900 1.00 63.33 C ATOM 677 CG GLU A 84 3.681 6.412 4.952 1.00 53.34 C ATOM 678 CD GLU A 84 5.100 6.889 5.191 1.00 23.34 C ATOM 679 OE1 GLU A 84 5.754 7.318 4.217 1.00 31.13 O ATOM 680 OE2 GLU A 84 5.557 6.833 6.351 1.00 14.14 O ATOM 0 H GLU A 84 1.292 7.215 5.721 1.00 33.15 H new ATOM 0 HA GLU A 84 3.111 9.126 4.912 1.00 3.31 H new ATOM 0 HB2 GLU A 84 2.174 6.627 3.448 1.00 63.33 H new ATOM 0 HB3 GLU A 84 3.657 7.496 3.107 1.00 63.33 H new ATOM 0 HG2 GLU A 84 3.125 6.454 5.888 1.00 53.34 H new ATOM 0 HG3 GLU A 84 3.700 5.368 4.640 1.00 53.34 H new ATOM 688 N LEU A 85 0.496 8.930 2.920 1.00 21.21 N ATOM 689 CA LEU A 85 -0.215 9.610 1.843 1.00 5.21 C ATOM 690 C LEU A 85 -0.774 10.946 2.319 1.00 10.51 C ATOM 691 O LEU A 85 -0.919 11.886 1.537 1.00 71.21 O ATOM 692 CB LEU A 85 -1.348 8.728 1.316 1.00 51.21 C ATOM 693 CG LEU A 85 -0.962 7.301 0.926 1.00 11.20 C ATOM 694 CD1 LEU A 85 -2.204 6.471 0.643 1.00 53.41 C ATOM 695 CD2 LEU A 85 -0.038 7.311 -0.283 1.00 70.21 C ATOM 0 H LEU A 85 -0.011 8.145 3.329 1.00 21.21 H new ATOM 0 HA LEU A 85 0.493 9.800 1.037 1.00 5.21 H new ATOM 0 HB2 LEU A 85 -2.126 8.677 2.078 1.00 51.21 H new ATOM 0 HB3 LEU A 85 -1.786 9.215 0.445 1.00 51.21 H new ATOM 0 HG LEU A 85 -0.430 6.847 1.762 1.00 11.20 H new ATOM 0 HD11 LEU A 85 -1.910 5.458 0.367 1.00 53.41 H new ATOM 0 HD12 LEU A 85 -2.830 6.437 1.535 1.00 53.41 H new ATOM 0 HD13 LEU A 85 -2.764 6.922 -0.176 1.00 53.41 H new ATOM 0 HD21 LEU A 85 0.227 6.287 -0.547 1.00 70.21 H new ATOM 0 HD22 LEU A 85 -0.545 7.783 -1.125 1.00 70.21 H new ATOM 0 HD23 LEU A 85 0.867 7.870 -0.045 1.00 70.21 H new ATOM 707 N VAL A 86 -1.084 11.026 3.610 1.00 51.32 N ATOM 708 CA VAL A 86 -1.625 12.249 4.192 1.00 12.30 C ATOM 709 C VAL A 86 -0.550 13.325 4.305 1.00 34.14 C ATOM 710 O VAL A 86 -0.808 14.504 4.063 1.00 0.21 O ATOM 711 CB VAL A 86 -2.226 11.989 5.586 1.00 71.33 C ATOM 712 CG1 VAL A 86 -2.754 13.282 6.189 1.00 71.42 C ATOM 713 CG2 VAL A 86 -3.325 10.940 5.505 1.00 42.42 C ATOM 0 H VAL A 86 -0.970 10.259 4.272 1.00 51.32 H new ATOM 0 HA VAL A 86 -2.414 12.596 3.525 1.00 12.30 H new ATOM 0 HB VAL A 86 -1.439 11.608 6.237 1.00 71.33 H new ATOM 0 HG11 VAL A 86 -3.175 13.079 7.174 1.00 71.42 H new ATOM 0 HG12 VAL A 86 -1.938 13.999 6.284 1.00 71.42 H new ATOM 0 HG13 VAL A 86 -3.528 13.696 5.542 1.00 71.42 H new ATOM 0 HG21 VAL A 86 -3.738 10.769 6.499 1.00 42.42 H new ATOM 0 HG22 VAL A 86 -4.114 11.290 4.839 1.00 42.42 H new ATOM 0 HG23 VAL A 86 -2.911 10.009 5.119 1.00 42.42 H new