USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=9 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+ -169:sc= -0.0012 (180deg=-0.106) USER MOD Single : A 57 LYS NZ :NH3+ 167:sc= -0.0196 (180deg=-0.195) 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 USER MOD Single : A 63 SER OG : rot 180:sc= 0.024 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 USER MOD Single : A 70 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 GLN : amide:sc=-0.00416 K(o=-0.0042,f=-1.1) USER MOD Single : A 78 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 ASN : amide:sc= -0.0505 K(o=-0.05,f=-1.6!) USER MOD Single : A 80 THR OG1 : rot 124:sc= 0.375 USER MOD ----------------------------------------------------------------- ATOM 151 N LYS A 51 -2.148 -5.154 -0.828 1.00 74.31 N ATOM 152 CA LYS A 51 -1.866 -3.948 -0.060 1.00 62.12 C ATOM 153 C LYS A 51 -1.774 -2.730 -0.973 1.00 42.04 C ATOM 154 O LYS A 51 -2.252 -1.648 -0.632 1.00 1.33 O ATOM 155 CB LYS A 51 -0.560 -4.112 0.722 1.00 32.05 C ATOM 156 CG LYS A 51 -0.767 -4.468 2.184 1.00 34.24 C ATOM 157 CD LYS A 51 0.525 -4.356 2.974 1.00 64.21 C ATOM 158 CE LYS A 51 1.511 -5.448 2.586 1.00 12.14 C ATOM 159 NZ LYS A 51 1.074 -6.787 3.070 1.00 74.10 N ATOM 0 HA LYS A 51 -2.686 -3.793 0.641 1.00 62.12 H new ATOM 0 HB2 LYS A 51 0.042 -4.888 0.249 1.00 32.05 H new ATOM 0 HB3 LYS A 51 0.010 -3.185 0.660 1.00 32.05 H new ATOM 0 HG2 LYS A 51 -1.518 -3.807 2.617 1.00 34.24 H new ATOM 0 HG3 LYS A 51 -1.154 -5.484 2.261 1.00 34.24 H new ATOM 0 HD2 LYS A 51 0.976 -3.379 2.800 1.00 64.21 H new ATOM 0 HD3 LYS A 51 0.308 -4.422 4.040 1.00 64.21 H new ATOM 0 HE2 LYS A 51 1.619 -5.471 1.502 1.00 12.14 H new ATOM 0 HE3 LYS A 51 2.492 -5.215 2.999 1.00 12.14 H new ATOM 0 HZ1 LYS A 51 1.851 -7.469 2.953 1.00 74.10 H new ATOM 0 HZ2 LYS A 51 0.816 -6.725 4.076 1.00 74.10 H new ATOM 0 HZ3 LYS A 51 0.250 -7.103 2.520 1.00 74.10 H new ATOM 173 N VAL A 52 -1.158 -2.913 -2.137 1.00 72.44 N ATOM 174 CA VAL A 52 -1.007 -1.830 -3.101 1.00 11.10 C ATOM 175 C VAL A 52 -2.227 -1.729 -4.010 1.00 51.12 C ATOM 176 O VAL A 52 -2.785 -0.648 -4.198 1.00 54.30 O ATOM 177 CB VAL A 52 0.251 -2.023 -3.968 1.00 53.31 C ATOM 178 CG1 VAL A 52 0.502 -0.791 -4.826 1.00 21.51 C ATOM 179 CG2 VAL A 52 1.458 -2.328 -3.094 1.00 62.44 C ATOM 0 H VAL A 52 -0.755 -3.802 -2.435 1.00 72.44 H new ATOM 0 HA VAL A 52 -0.907 -0.908 -2.529 1.00 11.10 H new ATOM 0 HB VAL A 52 0.087 -2.872 -4.632 1.00 53.31 H new ATOM 0 HG11 VAL A 52 1.395 -0.945 -5.432 1.00 21.51 H new ATOM 0 HG12 VAL A 52 -0.355 -0.621 -5.478 1.00 21.51 H new ATOM 0 HG13 VAL A 52 0.646 0.077 -4.183 1.00 21.51 H new ATOM 0 HG21 VAL A 52 2.338 -2.461 -3.723 1.00 62.44 H new ATOM 0 HG22 VAL A 52 1.627 -1.501 -2.405 1.00 62.44 H new ATOM 0 HG23 VAL A 52 1.275 -3.241 -2.527 1.00 62.44 H new ATOM 189 N ASP A 53 -2.635 -2.862 -4.570 1.00 52.34 N ATOM 190 CA ASP A 53 -3.791 -2.902 -5.459 1.00 41.23 C ATOM 191 C ASP A 53 -5.002 -2.242 -4.806 1.00 51.35 C ATOM 192 O ASP A 53 -5.860 -1.681 -5.489 1.00 22.35 O ATOM 193 CB ASP A 53 -4.123 -4.346 -5.835 1.00 62.15 C ATOM 194 CG ASP A 53 -4.959 -4.439 -7.096 1.00 14.04 C ATOM 195 OD1 ASP A 53 -5.667 -5.454 -7.265 1.00 35.53 O ATOM 196 OD2 ASP A 53 -4.908 -3.497 -7.913 1.00 43.21 O ATOM 0 H ASP A 53 -2.183 -3.765 -4.425 1.00 52.34 H new ATOM 0 HA ASP A 53 -3.541 -2.348 -6.364 1.00 41.23 H new ATOM 0 HB2 ASP A 53 -3.197 -4.904 -5.975 1.00 62.15 H new ATOM 0 HB3 ASP A 53 -4.659 -4.819 -5.012 1.00 62.15 H new ATOM 202 N PHE A 54 -5.065 -2.314 -3.481 1.00 75.24 N ATOM 203 CA PHE A 54 -6.172 -1.726 -2.735 1.00 52.33 C ATOM 204 C PHE A 54 -6.214 -0.213 -2.926 1.00 45.41 C ATOM 205 O PHE A 54 -7.082 0.314 -3.622 1.00 71.44 O ATOM 206 CB PHE A 54 -6.048 -2.060 -1.248 1.00 25.13 C ATOM 207 CG PHE A 54 -7.152 -1.484 -0.409 1.00 40.34 C ATOM 208 CD1 PHE A 54 -8.320 -2.197 -0.191 1.00 3.22 C ATOM 209 CD2 PHE A 54 -7.023 -0.227 0.160 1.00 72.22 C ATOM 210 CE1 PHE A 54 -9.337 -1.669 0.580 1.00 75.41 C ATOM 211 CE2 PHE A 54 -8.038 0.306 0.933 1.00 45.32 C ATOM 212 CZ PHE A 54 -9.197 -0.415 1.143 1.00 64.25 C ATOM 0 H PHE A 54 -4.363 -2.774 -2.901 1.00 75.24 H new ATOM 0 HA PHE A 54 -7.100 -2.149 -3.119 1.00 52.33 H new ATOM 0 HB2 PHE A 54 -6.038 -3.143 -1.127 1.00 25.13 H new ATOM 0 HB3 PHE A 54 -5.092 -1.689 -0.879 1.00 25.13 H new ATOM 0 HD1 PHE A 54 -8.436 -3.177 -0.629 1.00 3.22 H new ATOM 0 HD2 PHE A 54 -6.120 0.343 -0.002 1.00 72.22 H new ATOM 0 HE1 PHE A 54 -10.242 -2.236 0.743 1.00 75.41 H new ATOM 0 HE2 PHE A 54 -7.924 1.286 1.372 1.00 45.32 H new ATOM 0 HZ PHE A 54 -9.991 0.000 1.745 1.00 64.25 H new ATOM 222 N PHE A 55 -5.267 0.482 -2.302 1.00 53.22 N ATOM 223 CA PHE A 55 -5.196 1.935 -2.401 1.00 43.32 C ATOM 224 C PHE A 55 -5.145 2.380 -3.860 1.00 31.11 C ATOM 225 O PHE A 55 -5.552 3.492 -4.196 1.00 70.45 O ATOM 226 CB PHE A 55 -3.967 2.458 -1.655 1.00 5.43 C ATOM 227 CG PHE A 55 -4.170 2.571 -0.171 1.00 21.24 C ATOM 228 CD1 PHE A 55 -4.849 3.652 0.369 1.00 23.33 C ATOM 229 CD2 PHE A 55 -3.683 1.596 0.685 1.00 41.51 C ATOM 230 CE1 PHE A 55 -5.038 3.759 1.734 1.00 64.11 C ATOM 231 CE2 PHE A 55 -3.869 1.697 2.051 1.00 2.21 C ATOM 232 CZ PHE A 55 -4.546 2.780 2.576 1.00 55.31 C ATOM 0 H PHE A 55 -4.539 0.062 -1.723 1.00 53.22 H new ATOM 0 HA PHE A 55 -6.095 2.349 -1.944 1.00 43.32 H new ATOM 0 HB2 PHE A 55 -3.124 1.794 -1.849 1.00 5.43 H new ATOM 0 HB3 PHE A 55 -3.700 3.437 -2.053 1.00 5.43 H new ATOM 0 HD1 PHE A 55 -5.235 4.420 -0.285 1.00 23.33 H new ATOM 0 HD2 PHE A 55 -3.152 0.747 0.280 1.00 41.51 H new ATOM 0 HE1 PHE A 55 -5.569 4.606 2.142 1.00 64.11 H new ATOM 0 HE2 PHE A 55 -3.485 0.930 2.707 1.00 2.21 H new ATOM 0 HZ PHE A 55 -4.691 2.862 3.643 1.00 55.31 H new ATOM 242 N ARG A 56 -4.642 1.502 -4.722 1.00 71.45 N ATOM 243 CA ARG A 56 -4.536 1.803 -6.145 1.00 13.22 C ATOM 244 C ARG A 56 -5.908 2.112 -6.739 1.00 3.04 C ATOM 245 O ARG A 56 -6.019 2.832 -7.732 1.00 5.23 O ATOM 246 CB ARG A 56 -3.898 0.629 -6.890 1.00 42.14 C ATOM 247 CG ARG A 56 -2.382 0.596 -6.790 1.00 24.24 C ATOM 248 CD ARG A 56 -1.728 1.074 -8.077 1.00 0.33 C ATOM 249 NE ARG A 56 -2.124 0.264 -9.226 1.00 4.14 N ATOM 250 CZ ARG A 56 -1.581 -0.912 -9.517 1.00 3.10 C ATOM 251 NH1 ARG A 56 -0.624 -1.414 -8.748 1.00 11.41 N ATOM 252 NH2 ARG A 56 -1.994 -1.590 -10.580 1.00 41.03 N ATOM 0 H ARG A 56 -4.302 0.577 -4.460 1.00 71.45 H new ATOM 0 HA ARG A 56 -3.903 2.683 -6.259 1.00 13.22 H new ATOM 0 HB2 ARG A 56 -4.300 -0.303 -6.494 1.00 42.14 H new ATOM 0 HB3 ARG A 56 -4.183 0.678 -7.941 1.00 42.14 H new ATOM 0 HG2 ARG A 56 -2.057 1.224 -5.961 1.00 24.24 H new ATOM 0 HG3 ARG A 56 -2.053 -0.419 -6.569 1.00 24.24 H new ATOM 0 HD2 ARG A 56 -1.999 2.114 -8.256 1.00 0.33 H new ATOM 0 HD3 ARG A 56 -0.644 1.041 -7.967 1.00 0.33 H new ATOM 0 HE ARG A 56 -2.858 0.621 -9.838 1.00 4.14 H new ATOM 0 HH11 ARG A 56 -0.303 -0.896 -7.930 1.00 11.41 H new ATOM 0 HH12 ARG A 56 -0.209 -2.318 -8.975 1.00 11.41 H new ATOM 0 HH21 ARG A 56 -2.729 -1.208 -11.175 1.00 41.03 H new ATOM 0 HH22 ARG A 56 -1.576 -2.493 -10.803 1.00 41.03 H new ATOM 266 N LYS A 57 -6.949 1.562 -6.125 1.00 71.13 N ATOM 267 CA LYS A 57 -8.314 1.778 -6.591 1.00 42.43 C ATOM 268 C LYS A 57 -8.967 2.936 -5.844 1.00 1.13 C ATOM 269 O LYS A 57 -9.922 3.543 -6.330 1.00 33.50 O ATOM 270 CB LYS A 57 -9.145 0.506 -6.409 1.00 21.01 C ATOM 271 CG LYS A 57 -9.743 0.364 -5.020 1.00 31.02 C ATOM 272 CD LYS A 57 -9.760 -1.086 -4.565 1.00 42.42 C ATOM 273 CE LYS A 57 -10.371 -1.228 -3.180 1.00 33.21 C ATOM 274 NZ LYS A 57 -11.801 -0.815 -3.160 1.00 35.44 N ATOM 0 H LYS A 57 -6.874 0.963 -5.303 1.00 71.13 H new ATOM 0 HA LYS A 57 -8.274 2.029 -7.651 1.00 42.43 H new ATOM 0 HB2 LYS A 57 -9.950 0.499 -7.144 1.00 21.01 H new ATOM 0 HB3 LYS A 57 -8.517 -0.361 -6.616 1.00 21.01 H new ATOM 0 HG2 LYS A 57 -9.168 0.961 -4.313 1.00 31.02 H new ATOM 0 HG3 LYS A 57 -10.759 0.759 -5.018 1.00 31.02 H new ATOM 0 HD2 LYS A 57 -10.327 -1.685 -5.277 1.00 42.42 H new ATOM 0 HD3 LYS A 57 -8.743 -1.478 -4.557 1.00 42.42 H new ATOM 0 HE2 LYS A 57 -10.287 -2.264 -2.851 1.00 33.21 H new ATOM 0 HE3 LYS A 57 -9.808 -0.622 -2.471 1.00 33.21 H new ATOM 0 HZ1 LYS A 57 -12.240 -1.128 -2.271 1.00 35.44 H new ATOM 0 HZ2 LYS A 57 -11.864 0.221 -3.232 1.00 35.44 H new ATOM 0 HZ3 LYS A 57 -12.299 -1.249 -3.963 1.00 35.44 H new ATOM 288 N LEU A 58 -8.446 3.239 -4.660 1.00 12.22 N ATOM 289 CA LEU A 58 -8.978 4.327 -3.845 1.00 61.43 C ATOM 290 C LEU A 58 -8.878 5.659 -4.581 1.00 61.45 C ATOM 291 O LEU A 58 -9.577 6.615 -4.254 1.00 34.44 O ATOM 292 CB LEU A 58 -8.227 4.408 -2.515 1.00 44.33 C ATOM 293 CG LEU A 58 -8.838 3.629 -1.351 1.00 20.44 C ATOM 294 CD1 LEU A 58 -10.192 4.208 -0.971 1.00 63.32 C ATOM 295 CD2 LEU A 58 -8.967 2.153 -1.705 1.00 41.52 C ATOM 0 H LEU A 58 -7.656 2.747 -4.243 1.00 12.22 H new ATOM 0 HA LEU A 58 -10.030 4.120 -3.649 1.00 61.43 H new ATOM 0 HB2 LEU A 58 -7.210 4.049 -2.672 1.00 44.33 H new ATOM 0 HB3 LEU A 58 -8.153 5.456 -2.226 1.00 44.33 H new ATOM 0 HG LEU A 58 -8.174 3.720 -0.491 1.00 20.44 H new ATOM 0 HD11 LEU A 58 -10.611 3.640 -0.140 1.00 63.32 H new ATOM 0 HD12 LEU A 58 -10.072 5.250 -0.674 1.00 63.32 H new ATOM 0 HD13 LEU A 58 -10.865 4.150 -1.826 1.00 63.32 H new ATOM 0 HD21 LEU A 58 -9.404 1.614 -0.864 1.00 41.52 H new ATOM 0 HD22 LEU A 58 -9.609 2.043 -2.579 1.00 41.52 H new ATOM 0 HD23 LEU A 58 -7.981 1.744 -1.925 1.00 41.52 H new ATOM 307 N GLY A 59 -8.002 5.711 -5.581 1.00 54.42 N ATOM 308 CA GLY A 59 -7.827 6.929 -6.351 1.00 3.44 C ATOM 309 C GLY A 59 -6.450 7.536 -6.171 1.00 1.42 C ATOM 310 O GLY A 59 -6.248 8.723 -6.427 1.00 40.12 O ATOM 0 H GLY A 59 -7.411 4.932 -5.871 1.00 54.42 H new ATOM 0 HA2 GLY A 59 -7.991 6.714 -7.407 1.00 3.44 H new ATOM 0 HA3 GLY A 59 -8.583 7.656 -6.053 1.00 3.44 H new ATOM 314 N TYR A 60 -5.499 6.720 -5.728 1.00 1.14 N ATOM 315 CA TYR A 60 -4.134 7.184 -5.510 1.00 3.31 C ATOM 316 C TYR A 60 -3.249 6.852 -6.707 1.00 62.33 C ATOM 317 O TYR A 60 -3.713 6.296 -7.702 1.00 62.44 O ATOM 318 CB TYR A 60 -3.555 6.554 -4.243 1.00 33.15 C ATOM 319 CG TYR A 60 -4.016 7.225 -2.968 1.00 70.40 C ATOM 320 CD1 TYR A 60 -3.598 8.509 -2.645 1.00 50.34 C ATOM 321 CD2 TYR A 60 -4.870 6.572 -2.087 1.00 74.13 C ATOM 322 CE1 TYR A 60 -4.016 9.125 -1.481 1.00 35.40 C ATOM 323 CE2 TYR A 60 -5.295 7.181 -0.921 1.00 61.24 C ATOM 324 CZ TYR A 60 -4.865 8.457 -0.623 1.00 3.01 C ATOM 325 OH TYR A 60 -5.285 9.068 0.536 1.00 4.14 O ATOM 0 H TYR A 60 -5.649 5.734 -5.513 1.00 1.14 H new ATOM 0 HA TYR A 60 -4.160 8.267 -5.389 1.00 3.31 H new ATOM 0 HB2 TYR A 60 -3.834 5.501 -4.211 1.00 33.15 H new ATOM 0 HB3 TYR A 60 -2.467 6.594 -4.292 1.00 33.15 H new ATOM 0 HD1 TYR A 60 -2.935 9.035 -3.315 1.00 50.34 H new ATOM 0 HD2 TYR A 60 -5.207 5.572 -2.317 1.00 74.13 H new ATOM 0 HE1 TYR A 60 -3.680 10.124 -1.244 1.00 35.40 H new ATOM 0 HE2 TYR A 60 -5.960 6.661 -0.247 1.00 61.24 H new ATOM 0 HH TYR A 60 -5.879 8.464 1.028 1.00 4.14 H new ATOM 335 N SER A 61 -1.969 7.198 -6.602 1.00 21.52 N ATOM 336 CA SER A 61 -1.017 6.939 -7.676 1.00 54.12 C ATOM 337 C SER A 61 -0.136 5.739 -7.344 1.00 45.34 C ATOM 338 O SER A 61 0.336 5.594 -6.217 1.00 13.13 O ATOM 339 CB SER A 61 -0.147 8.173 -7.922 1.00 44.02 C ATOM 340 OG SER A 61 -0.613 8.912 -9.037 1.00 54.51 O ATOM 0 H SER A 61 -1.568 7.658 -5.785 1.00 21.52 H new ATOM 0 HA SER A 61 -1.580 6.714 -8.581 1.00 54.12 H new ATOM 0 HB2 SER A 61 -0.150 8.807 -7.035 1.00 44.02 H new ATOM 0 HB3 SER A 61 0.885 7.866 -8.091 1.00 44.02 H new ATOM 0 HG SER A 61 -0.041 9.696 -9.172 1.00 54.51 H new ATOM 346 N SER A 62 0.082 4.880 -8.336 1.00 34.21 N ATOM 347 CA SER A 62 0.903 3.689 -8.149 1.00 15.32 C ATOM 348 C SER A 62 2.283 4.060 -7.615 1.00 53.34 C ATOM 349 O SER A 62 2.817 3.394 -6.729 1.00 21.55 O ATOM 350 CB SER A 62 1.041 2.929 -9.469 1.00 63.22 C ATOM 351 OG SER A 62 1.456 3.791 -10.514 1.00 63.25 O ATOM 0 H SER A 62 -0.298 4.987 -9.276 1.00 34.21 H new ATOM 0 HA SER A 62 0.411 3.048 -7.418 1.00 15.32 H new ATOM 0 HB2 SER A 62 1.762 2.120 -9.353 1.00 63.22 H new ATOM 0 HB3 SER A 62 0.087 2.470 -9.729 1.00 63.22 H new ATOM 0 HG SER A 62 1.538 3.280 -11.346 1.00 63.25 H new ATOM 357 N SER A 63 2.856 5.128 -8.162 1.00 33.10 N ATOM 358 CA SER A 63 4.175 5.586 -7.745 1.00 65.11 C ATOM 359 C SER A 63 4.167 5.996 -6.275 1.00 5.11 C ATOM 360 O SER A 63 5.202 5.976 -5.609 1.00 42.13 O ATOM 361 CB SER A 63 4.628 6.761 -8.612 1.00 41.32 C ATOM 362 OG SER A 63 4.189 6.606 -9.951 1.00 53.11 O ATOM 0 H SER A 63 2.426 5.692 -8.895 1.00 33.10 H new ATOM 0 HA SER A 63 4.876 4.761 -7.871 1.00 65.11 H new ATOM 0 HB2 SER A 63 4.235 7.692 -8.203 1.00 41.32 H new ATOM 0 HB3 SER A 63 5.715 6.836 -8.589 1.00 41.32 H new ATOM 0 HG SER A 63 4.490 7.371 -10.485 1.00 53.11 H new ATOM 368 N GLU A 64 2.993 6.369 -5.777 1.00 70.13 N ATOM 369 CA GLU A 64 2.850 6.785 -4.387 1.00 24.33 C ATOM 370 C GLU A 64 2.717 5.574 -3.467 1.00 1.30 C ATOM 371 O GLU A 64 3.488 5.414 -2.521 1.00 31.20 O ATOM 372 CB GLU A 64 1.633 7.698 -4.226 1.00 62.15 C ATOM 373 CG GLU A 64 1.751 9.009 -4.986 1.00 34.14 C ATOM 374 CD GLU A 64 2.281 10.136 -4.123 1.00 1.33 C ATOM 375 OE1 GLU A 64 2.950 9.844 -3.109 1.00 34.12 O ATOM 376 OE2 GLU A 64 2.028 11.312 -4.460 1.00 12.03 O ATOM 0 H GLU A 64 2.127 6.392 -6.315 1.00 70.13 H new ATOM 0 HA GLU A 64 3.747 7.336 -4.106 1.00 24.33 H new ATOM 0 HB2 GLU A 64 0.744 7.168 -4.568 1.00 62.15 H new ATOM 0 HB3 GLU A 64 1.488 7.913 -3.167 1.00 62.15 H new ATOM 0 HG2 GLU A 64 2.411 8.870 -5.842 1.00 34.14 H new ATOM 0 HG3 GLU A 64 0.773 9.286 -5.379 1.00 34.14 H new ATOM 384 N ILE A 65 1.734 4.727 -3.753 1.00 4.10 N ATOM 385 CA ILE A 65 1.500 3.532 -2.952 1.00 53.23 C ATOM 386 C ILE A 65 2.698 2.592 -3.006 1.00 63.54 C ATOM 387 O ILE A 65 3.055 1.966 -2.008 1.00 25.21 O ATOM 388 CB ILE A 65 0.246 2.774 -3.426 1.00 12.23 C ATOM 389 CG1 ILE A 65 -0.986 3.678 -3.339 1.00 52.51 C ATOM 390 CG2 ILE A 65 0.044 1.514 -2.597 1.00 52.34 C ATOM 391 CD1 ILE A 65 -2.119 3.246 -4.243 1.00 63.43 C ATOM 0 H ILE A 65 1.087 4.846 -4.533 1.00 4.10 H new ATOM 0 HA ILE A 65 1.348 3.865 -1.925 1.00 53.23 H new ATOM 0 HB ILE A 65 0.387 2.482 -4.467 1.00 12.23 H new ATOM 0 HG12 ILE A 65 -1.341 3.696 -2.309 1.00 52.51 H new ATOM 0 HG13 ILE A 65 -0.697 4.697 -3.594 1.00 52.51 H new ATOM 0 HG21 ILE A 65 -0.846 0.989 -2.944 1.00 52.34 H new ATOM 0 HG22 ILE A 65 0.913 0.865 -2.704 1.00 52.34 H new ATOM 0 HG23 ILE A 65 -0.080 1.784 -1.548 1.00 52.34 H new ATOM 0 HD11 ILE A 65 -2.958 3.933 -4.128 1.00 63.43 H new ATOM 0 HD12 ILE A 65 -1.781 3.255 -5.279 1.00 63.43 H new ATOM 0 HD13 ILE A 65 -2.435 2.238 -3.974 1.00 63.43 H new ATOM 403 N HIS A 66 3.318 2.496 -4.179 1.00 13.31 N ATOM 404 CA HIS A 66 4.480 1.634 -4.363 1.00 34.22 C ATOM 405 C HIS A 66 5.708 2.222 -3.676 1.00 12.10 C ATOM 406 O HIS A 66 6.627 1.497 -3.296 1.00 61.34 O ATOM 407 CB HIS A 66 4.761 1.432 -5.852 1.00 75.30 C ATOM 408 CG HIS A 66 5.555 0.198 -6.149 1.00 65.30 C ATOM 409 ND1 HIS A 66 6.873 0.232 -6.555 1.00 33.11 N ATOM 410 CD2 HIS A 66 5.213 -1.110 -6.096 1.00 62.33 C ATOM 411 CE1 HIS A 66 7.307 -1.003 -6.741 1.00 53.32 C ATOM 412 NE2 HIS A 66 6.319 -1.836 -6.468 1.00 71.44 N ATOM 0 H HIS A 66 3.034 3.005 -5.016 1.00 13.31 H new ATOM 0 HA HIS A 66 4.260 0.668 -3.908 1.00 34.22 H new ATOM 0 HB2 HIS A 66 3.814 1.383 -6.389 1.00 75.30 H new ATOM 0 HB3 HIS A 66 5.298 2.300 -6.233 1.00 75.30 H new ATOM 0 HD2 HIS A 66 4.250 -1.509 -5.814 1.00 62.33 H new ATOM 0 HE1 HIS A 66 8.300 -1.283 -7.061 1.00 53.32 H new ATOM 0 HE2 HIS A 66 6.369 -2.853 -6.524 1.00 71.44 H new ATOM 421 N SER A 67 5.718 3.542 -3.522 1.00 11.14 N ATOM 422 CA SER A 67 6.836 4.229 -2.886 1.00 14.03 C ATOM 423 C SER A 67 6.823 4.005 -1.376 1.00 63.42 C ATOM 424 O SER A 67 7.762 3.441 -0.813 1.00 11.42 O ATOM 425 CB SER A 67 6.782 5.728 -3.191 1.00 35.52 C ATOM 426 OG SER A 67 7.390 6.481 -2.155 1.00 61.13 O ATOM 0 H SER A 67 4.965 4.157 -3.829 1.00 11.14 H new ATOM 0 HA SER A 67 7.761 3.817 -3.290 1.00 14.03 H new ATOM 0 HB2 SER A 67 7.288 5.929 -4.136 1.00 35.52 H new ATOM 0 HB3 SER A 67 5.745 6.041 -3.312 1.00 35.52 H new ATOM 0 HG SER A 67 7.344 7.435 -2.374 1.00 61.13 H new ATOM 432 N VAL A 68 5.753 4.451 -0.727 1.00 72.54 N ATOM 433 CA VAL A 68 5.616 4.298 0.716 1.00 10.55 C ATOM 434 C VAL A 68 5.820 2.848 1.138 1.00 73.12 C ATOM 435 O VAL A 68 6.357 2.571 2.211 1.00 60.21 O ATOM 436 CB VAL A 68 4.234 4.774 1.202 1.00 21.13 C ATOM 437 CG1 VAL A 68 4.067 6.267 0.961 1.00 21.43 C ATOM 438 CG2 VAL A 68 3.128 3.988 0.514 1.00 21.44 C ATOM 0 H VAL A 68 4.968 4.921 -1.178 1.00 72.54 H new ATOM 0 HA VAL A 68 6.387 4.917 1.174 1.00 10.55 H new ATOM 0 HB VAL A 68 4.164 4.594 2.275 1.00 21.13 H new ATOM 0 HG11 VAL A 68 3.085 6.584 1.311 1.00 21.43 H new ATOM 0 HG12 VAL A 68 4.839 6.812 1.504 1.00 21.43 H new ATOM 0 HG13 VAL A 68 4.157 6.476 -0.105 1.00 21.43 H new ATOM 0 HG21 VAL A 68 2.158 4.337 0.869 1.00 21.44 H new ATOM 0 HG22 VAL A 68 3.194 4.135 -0.564 1.00 21.44 H new ATOM 0 HG23 VAL A 68 3.238 2.928 0.743 1.00 21.44 H new ATOM 448 N LEU A 69 5.386 1.924 0.287 1.00 52.41 N ATOM 449 CA LEU A 69 5.521 0.499 0.570 1.00 42.12 C ATOM 450 C LEU A 69 6.944 0.023 0.298 1.00 25.21 C ATOM 451 O LEU A 69 7.436 -0.894 0.955 1.00 63.44 O ATOM 452 CB LEU A 69 4.532 -0.305 -0.275 1.00 51.40 C ATOM 453 CG LEU A 69 3.184 -0.611 0.379 1.00 14.43 C ATOM 454 CD1 LEU A 69 3.352 -1.629 1.496 1.00 0.33 C ATOM 455 CD2 LEU A 69 2.546 0.665 0.908 1.00 21.11 C ATOM 0 H LEU A 69 4.938 2.136 -0.604 1.00 52.41 H new ATOM 0 HA LEU A 69 5.300 0.341 1.625 1.00 42.12 H new ATOM 0 HB2 LEU A 69 4.349 0.240 -1.201 1.00 51.40 H new ATOM 0 HB3 LEU A 69 5.003 -1.249 -0.549 1.00 51.40 H new ATOM 0 HG LEU A 69 2.523 -1.037 -0.376 1.00 14.43 H new ATOM 0 HD11 LEU A 69 2.383 -1.834 1.950 1.00 0.33 H new ATOM 0 HD12 LEU A 69 3.765 -2.552 1.088 1.00 0.33 H new ATOM 0 HD13 LEU A 69 4.029 -1.231 2.252 1.00 0.33 H new ATOM 0 HD21 LEU A 69 1.588 0.428 1.370 1.00 21.11 H new ATOM 0 HD22 LEU A 69 3.203 1.120 1.649 1.00 21.11 H new ATOM 0 HD23 LEU A 69 2.389 1.362 0.085 1.00 21.11 H new ATOM 467 N GLN A 70 7.599 0.653 -0.671 1.00 25.14 N ATOM 468 CA GLN A 70 8.966 0.293 -1.027 1.00 40.23 C ATOM 469 C GLN A 70 9.914 0.525 0.145 1.00 51.32 C ATOM 470 O GLN A 70 10.945 -0.137 0.264 1.00 1.13 O ATOM 471 CB GLN A 70 9.429 1.102 -2.240 1.00 41.54 C ATOM 472 CG GLN A 70 10.911 0.948 -2.545 1.00 41.33 C ATOM 473 CD GLN A 70 11.313 1.622 -3.842 1.00 2.50 C ATOM 474 OE1 GLN A 70 10.626 1.500 -4.857 1.00 63.10 O ATOM 475 NE2 GLN A 70 12.430 2.339 -3.816 1.00 14.35 N ATOM 0 H GLN A 70 7.206 1.415 -1.223 1.00 25.14 H new ATOM 0 HA GLN A 70 8.981 -0.768 -1.278 1.00 40.23 H new ATOM 0 HB2 GLN A 70 8.853 0.794 -3.113 1.00 41.54 H new ATOM 0 HB3 GLN A 70 9.209 2.156 -2.069 1.00 41.54 H new ATOM 0 HG2 GLN A 70 11.492 1.370 -1.725 1.00 41.33 H new ATOM 0 HG3 GLN A 70 11.159 -0.112 -2.599 1.00 41.33 H new ATOM 0 HE21 GLN A 70 12.968 2.413 -2.953 1.00 14.35 H new ATOM 0 HE22 GLN A 70 12.750 2.816 -4.659 1.00 14.35 H new ATOM 484 N LYS A 71 9.558 1.470 1.008 1.00 33.23 N ATOM 485 CA LYS A 71 10.375 1.790 2.173 1.00 34.31 C ATOM 486 C LYS A 71 9.813 1.132 3.429 1.00 30.10 C ATOM 487 O LYS A 71 10.562 0.624 4.264 1.00 63.53 O ATOM 488 CB LYS A 71 10.450 3.306 2.368 1.00 13.34 C ATOM 489 CG LYS A 71 11.121 4.035 1.218 1.00 2.21 C ATOM 490 CD LYS A 71 12.629 4.097 1.400 1.00 35.51 C ATOM 491 CE LYS A 71 13.278 5.016 0.377 1.00 51.14 C ATOM 492 NZ LYS A 71 14.639 5.447 0.802 1.00 74.35 N ATOM 0 H LYS A 71 8.709 2.028 0.923 1.00 33.23 H new ATOM 0 HA LYS A 71 11.379 1.402 1.999 1.00 34.31 H new ATOM 0 HB2 LYS A 71 9.441 3.698 2.496 1.00 13.34 H new ATOM 0 HB3 LYS A 71 10.994 3.519 3.289 1.00 13.34 H new ATOM 0 HG2 LYS A 71 10.887 3.530 0.281 1.00 2.21 H new ATOM 0 HG3 LYS A 71 10.721 5.046 1.144 1.00 2.21 H new ATOM 0 HD2 LYS A 71 12.861 4.449 2.405 1.00 35.51 H new ATOM 0 HD3 LYS A 71 13.049 3.095 1.308 1.00 35.51 H new ATOM 0 HE2 LYS A 71 13.343 4.503 -0.582 1.00 51.14 H new ATOM 0 HE3 LYS A 71 12.649 5.894 0.227 1.00 51.14 H new ATOM 0 HZ1 LYS A 71 15.047 6.072 0.078 1.00 74.35 H new ATOM 0 HZ2 LYS A 71 14.575 5.959 1.705 1.00 74.35 H new ATOM 0 HZ3 LYS A 71 15.247 4.611 0.920 1.00 74.35 H new ATOM 506 N LEU A 72 8.491 1.143 3.556 1.00 14.44 N ATOM 507 CA LEU A 72 7.828 0.547 4.711 1.00 62.34 C ATOM 508 C LEU A 72 8.007 -0.968 4.718 1.00 62.33 C ATOM 509 O LEU A 72 8.538 -1.537 5.670 1.00 3.05 O ATOM 510 CB LEU A 72 6.339 0.896 4.706 1.00 53.10 C ATOM 511 CG LEU A 72 5.971 2.273 5.260 1.00 50.15 C ATOM 512 CD1 LEU A 72 4.713 2.800 4.587 1.00 13.04 C ATOM 513 CD2 LEU A 72 5.785 2.209 6.769 1.00 64.41 C ATOM 0 H LEU A 72 7.857 1.558 2.874 1.00 14.44 H new ATOM 0 HA LEU A 72 8.286 0.954 5.612 1.00 62.34 H new ATOM 0 HB2 LEU A 72 5.974 0.829 3.681 1.00 53.10 H new ATOM 0 HB3 LEU A 72 5.807 0.140 5.284 1.00 53.10 H new ATOM 0 HG LEU A 72 6.789 2.961 5.044 1.00 50.15 H new ATOM 0 HD11 LEU A 72 4.466 3.781 4.994 1.00 13.04 H new ATOM 0 HD12 LEU A 72 4.883 2.885 3.514 1.00 13.04 H new ATOM 0 HD13 LEU A 72 3.887 2.113 4.771 1.00 13.04 H new ATOM 0 HD21 LEU A 72 5.524 3.198 7.146 1.00 64.41 H new ATOM 0 HD22 LEU A 72 4.986 1.507 7.008 1.00 64.41 H new ATOM 0 HD23 LEU A 72 6.712 1.876 7.236 1.00 64.41 H new ATOM 525 N GLY A 73 7.560 -1.616 3.646 1.00 63.11 N ATOM 526 CA GLY A 73 7.682 -3.060 3.547 1.00 11.41 C ATOM 527 C GLY A 73 6.449 -3.781 4.055 1.00 4.13 C ATOM 528 O GLY A 73 5.324 -3.414 3.720 1.00 13.41 O ATOM 0 H GLY A 73 7.116 -1.167 2.845 1.00 63.11 H new ATOM 0 HA2 GLY A 73 7.859 -3.336 2.508 1.00 11.41 H new ATOM 0 HA3 GLY A 73 8.552 -3.388 4.116 1.00 11.41 H new ATOM 532 N VAL A 74 6.662 -4.812 4.867 1.00 70.54 N ATOM 533 CA VAL A 74 5.559 -5.588 5.422 1.00 53.00 C ATOM 534 C VAL A 74 5.220 -5.127 6.835 1.00 21.53 C ATOM 535 O VAL A 74 4.115 -5.360 7.325 1.00 53.54 O ATOM 536 CB VAL A 74 5.889 -7.092 5.449 1.00 21.42 C ATOM 537 CG1 VAL A 74 4.680 -7.896 5.903 1.00 52.33 C ATOM 538 CG2 VAL A 74 6.366 -7.557 4.081 1.00 33.50 C ATOM 0 H VAL A 74 7.588 -5.129 5.155 1.00 70.54 H new ATOM 0 HA VAL A 74 4.698 -5.425 4.773 1.00 53.00 H new ATOM 0 HB VAL A 74 6.694 -7.257 6.165 1.00 21.42 H new ATOM 0 HG11 VAL A 74 4.932 -8.956 5.916 1.00 52.33 H new ATOM 0 HG12 VAL A 74 4.388 -7.580 6.905 1.00 52.33 H new ATOM 0 HG13 VAL A 74 3.852 -7.728 5.214 1.00 52.33 H new ATOM 0 HG21 VAL A 74 6.595 -8.622 4.118 1.00 33.50 H new ATOM 0 HG22 VAL A 74 5.584 -7.379 3.343 1.00 33.50 H new ATOM 0 HG23 VAL A 74 7.262 -7.003 3.800 1.00 33.50 H new ATOM 548 N GLN A 75 6.178 -4.474 7.485 1.00 64.34 N ATOM 549 CA GLN A 75 5.981 -3.982 8.842 1.00 15.41 C ATOM 550 C GLN A 75 4.928 -2.878 8.873 1.00 41.22 C ATOM 551 O GLN A 75 4.342 -2.595 9.918 1.00 40.43 O ATOM 552 CB GLN A 75 7.300 -3.460 9.416 1.00 60.45 C ATOM 553 CG GLN A 75 8.473 -4.402 9.195 1.00 71.41 C ATOM 554 CD GLN A 75 9.597 -4.176 10.186 1.00 42.01 C ATOM 555 OE1 GLN A 75 9.601 -3.190 10.923 1.00 64.01 O ATOM 556 NE2 GLN A 75 10.558 -5.092 10.210 1.00 23.33 N ATOM 0 H GLN A 75 7.098 -4.274 7.093 1.00 64.34 H new ATOM 0 HA GLN A 75 5.630 -4.813 9.455 1.00 15.41 H new ATOM 0 HB2 GLN A 75 7.528 -2.496 8.962 1.00 60.45 H new ATOM 0 HB3 GLN A 75 7.179 -3.288 10.486 1.00 60.45 H new ATOM 0 HG2 GLN A 75 8.126 -5.432 9.273 1.00 71.41 H new ATOM 0 HG3 GLN A 75 8.854 -4.270 8.182 1.00 71.41 H new ATOM 0 HE21 GLN A 75 10.514 -5.894 9.581 1.00 23.33 H new ATOM 0 HE22 GLN A 75 11.340 -4.994 10.858 1.00 23.33 H new ATOM 565 N ALA A 76 4.695 -2.257 7.721 1.00 35.33 N ATOM 566 CA ALA A 76 3.713 -1.185 7.616 1.00 35.25 C ATOM 567 C ALA A 76 2.369 -1.614 8.195 1.00 1.05 C ATOM 568 O ALA A 76 2.156 -2.790 8.492 1.00 72.04 O ATOM 569 CB ALA A 76 3.551 -0.758 6.165 1.00 51.22 C ATOM 0 H ALA A 76 5.173 -2.478 6.848 1.00 35.33 H new ATOM 0 HA ALA A 76 4.075 -0.336 8.195 1.00 35.25 H new ATOM 0 HB1 ALA A 76 2.815 0.043 6.102 1.00 51.22 H new ATOM 0 HB2 ALA A 76 4.507 -0.403 5.781 1.00 51.22 H new ATOM 0 HB3 ALA A 76 3.215 -1.608 5.571 1.00 51.22 H new ATOM 575 N ASP A 77 1.466 -0.653 8.357 1.00 40.01 N ATOM 576 CA ASP A 77 0.142 -0.932 8.901 1.00 0.30 C ATOM 577 C ASP A 77 -0.925 -0.112 8.182 1.00 43.20 C ATOM 578 O ASP A 77 -0.623 0.898 7.545 1.00 13.13 O ATOM 579 CB ASP A 77 0.110 -0.629 10.400 1.00 33.03 C ATOM 580 CG ASP A 77 1.429 -0.934 11.081 1.00 62.42 C ATOM 581 OD1 ASP A 77 1.582 -2.057 11.605 1.00 31.40 O ATOM 582 OD2 ASP A 77 2.310 -0.049 11.089 1.00 63.15 O ATOM 0 H ASP A 77 1.627 0.326 8.119 1.00 40.01 H new ATOM 0 HA ASP A 77 -0.072 -1.989 8.746 1.00 0.30 H new ATOM 0 HB2 ASP A 77 -0.138 0.422 10.550 1.00 33.03 H new ATOM 0 HB3 ASP A 77 -0.681 -1.214 10.869 1.00 33.03 H new ATOM 588 N THR A 78 -2.174 -0.555 8.286 1.00 42.12 N ATOM 589 CA THR A 78 -3.285 0.135 7.643 1.00 35.13 C ATOM 590 C THR A 78 -3.290 1.617 7.996 1.00 1.45 C ATOM 591 O THR A 78 -3.737 2.452 7.210 1.00 24.35 O ATOM 592 CB THR A 78 -4.638 -0.481 8.047 1.00 71.15 C ATOM 593 OG1 THR A 78 -4.613 -1.897 7.837 1.00 24.52 O ATOM 594 CG2 THR A 78 -5.774 0.135 7.244 1.00 73.35 C ATOM 0 H THR A 78 -2.441 -1.389 8.810 1.00 42.12 H new ATOM 0 HA THR A 78 -3.148 0.021 6.568 1.00 35.13 H new ATOM 0 HB THR A 78 -4.806 -0.273 9.104 1.00 71.15 H new ATOM 0 HG1 THR A 78 -5.476 -2.282 8.098 1.00 24.52 H new ATOM 0 HG21 THR A 78 -6.719 -0.315 7.546 1.00 73.35 H new ATOM 0 HG22 THR A 78 -5.809 1.209 7.427 1.00 73.35 H new ATOM 0 HG23 THR A 78 -5.609 -0.047 6.182 1.00 73.35 H new ATOM 602 N ASN A 79 -2.790 1.939 9.186 1.00 42.53 N ATOM 603 CA ASN A 79 -2.737 3.324 9.643 1.00 65.41 C ATOM 604 C ASN A 79 -1.547 4.054 9.029 1.00 43.20 C ATOM 605 O ASN A 79 -1.698 5.121 8.433 1.00 11.03 O ATOM 606 CB ASN A 79 -2.648 3.375 11.170 1.00 73.22 C ATOM 607 CG ASN A 79 -3.019 4.736 11.725 1.00 14.02 C ATOM 608 OD1 ASN A 79 -3.735 5.506 11.085 1.00 62.14 O ATOM 609 ND2 ASN A 79 -2.532 5.039 12.922 1.00 23.33 N ATOM 0 H ASN A 79 -2.416 1.261 9.850 1.00 42.53 H new ATOM 0 HA ASN A 79 -3.652 3.822 9.321 1.00 65.41 H new ATOM 0 HB2 ASN A 79 -3.309 2.620 11.595 1.00 73.22 H new ATOM 0 HB3 ASN A 79 -1.634 3.123 11.481 1.00 73.22 H new ATOM 0 HD21 ASN A 79 -2.747 5.941 13.347 1.00 23.33 H new ATOM 0 HD22 ASN A 79 -1.942 4.370 13.417 1.00 23.33 H new ATOM 616 N THR A 80 -0.361 3.472 9.177 1.00 70.12 N ATOM 617 CA THR A 80 0.856 4.066 8.639 1.00 71.14 C ATOM 618 C THR A 80 0.694 4.407 7.161 1.00 12.13 C ATOM 619 O THR A 80 1.035 5.507 6.727 1.00 25.01 O ATOM 620 CB THR A 80 2.064 3.125 8.806 1.00 13.23 C ATOM 621 OG1 THR A 80 2.276 2.844 10.195 1.00 63.04 O ATOM 622 CG2 THR A 80 3.319 3.744 8.210 1.00 23.05 C ATOM 0 H THR A 80 -0.218 2.588 9.666 1.00 70.12 H new ATOM 0 HA THR A 80 1.037 4.980 9.204 1.00 71.14 H new ATOM 0 HB THR A 80 1.851 2.197 8.276 1.00 13.23 H new ATOM 0 HG1 THR A 80 2.261 1.875 10.339 1.00 63.04 H new ATOM 0 HG21 THR A 80 4.159 3.061 8.340 1.00 23.05 H new ATOM 0 HG22 THR A 80 3.164 3.930 7.147 1.00 23.05 H new ATOM 0 HG23 THR A 80 3.535 4.685 8.715 1.00 23.05 H new ATOM 630 N VAL A 81 0.169 3.458 6.394 1.00 54.20 N ATOM 631 CA VAL A 81 -0.041 3.659 4.965 1.00 51.12 C ATOM 632 C VAL A 81 -0.801 4.953 4.698 1.00 53.20 C ATOM 633 O VAL A 81 -0.363 5.792 3.909 1.00 11.00 O ATOM 634 CB VAL A 81 -0.816 2.484 4.340 1.00 24.33 C ATOM 635 CG1 VAL A 81 -0.915 2.651 2.831 1.00 22.33 C ATOM 636 CG2 VAL A 81 -0.154 1.161 4.696 1.00 22.45 C ATOM 0 H VAL A 81 -0.119 2.542 6.738 1.00 54.20 H new ATOM 0 HA VAL A 81 0.946 3.719 4.506 1.00 51.12 H new ATOM 0 HB VAL A 81 -1.827 2.480 4.748 1.00 24.33 H new ATOM 0 HG11 VAL A 81 -1.466 1.811 2.407 1.00 22.33 H new ATOM 0 HG12 VAL A 81 -1.437 3.580 2.601 1.00 22.33 H new ATOM 0 HG13 VAL A 81 0.086 2.681 2.402 1.00 22.33 H new ATOM 0 HG21 VAL A 81 -0.714 0.341 4.246 1.00 22.45 H new ATOM 0 HG22 VAL A 81 0.868 1.152 4.318 1.00 22.45 H new ATOM 0 HG23 VAL A 81 -0.141 1.040 5.779 1.00 22.45 H new ATOM 646 N LEU A 82 -1.941 5.111 5.361 1.00 74.35 N ATOM 647 CA LEU A 82 -2.764 6.304 5.196 1.00 51.23 C ATOM 648 C LEU A 82 -1.990 7.557 5.593 1.00 55.44 C ATOM 649 O LEU A 82 -1.940 8.532 4.842 1.00 24.42 O ATOM 650 CB LEU A 82 -4.038 6.190 6.035 1.00 44.14 C ATOM 651 CG LEU A 82 -4.956 5.011 5.706 1.00 43.22 C ATOM 652 CD1 LEU A 82 -5.711 4.560 6.946 1.00 64.34 C ATOM 653 CD2 LEU A 82 -5.926 5.386 4.594 1.00 30.54 C ATOM 0 H LEU A 82 -2.317 4.428 6.018 1.00 74.35 H new ATOM 0 HA LEU A 82 -3.037 6.385 4.144 1.00 51.23 H new ATOM 0 HB2 LEU A 82 -3.753 6.120 7.085 1.00 44.14 H new ATOM 0 HB3 LEU A 82 -4.608 7.112 5.920 1.00 44.14 H new ATOM 0 HG LEU A 82 -4.341 4.181 5.360 1.00 43.22 H new ATOM 0 HD11 LEU A 82 -6.359 3.721 6.692 1.00 64.34 H new ATOM 0 HD12 LEU A 82 -5.000 4.251 7.712 1.00 64.34 H new ATOM 0 HD13 LEU A 82 -6.316 5.384 7.323 1.00 64.34 H new ATOM 0 HD21 LEU A 82 -6.572 4.536 4.372 1.00 30.54 H new ATOM 0 HD22 LEU A 82 -6.536 6.231 4.913 1.00 30.54 H new ATOM 0 HD23 LEU A 82 -5.366 5.659 3.700 1.00 30.54 H new ATOM 665 N GLY A 83 -1.388 7.524 6.777 1.00 71.35 N ATOM 666 CA GLY A 83 -0.623 8.662 7.252 1.00 11.44 C ATOM 667 C GLY A 83 0.486 9.056 6.296 1.00 33.31 C ATOM 668 O GLY A 83 0.868 10.223 6.227 1.00 22.42 O ATOM 0 H GLY A 83 -1.416 6.730 7.416 1.00 71.35 H new ATOM 0 HA2 GLY A 83 -1.292 9.510 7.397 1.00 11.44 H new ATOM 0 HA3 GLY A 83 -0.193 8.426 8.225 1.00 11.44 H new ATOM 672 N GLU A 84 1.004 8.078 5.558 1.00 12.41 N ATOM 673 CA GLU A 84 2.077 8.330 4.604 1.00 71.14 C ATOM 674 C GLU A 84 1.574 9.158 3.425 1.00 41.21 C ATOM 675 O GLU A 84 2.296 10.001 2.891 1.00 52.20 O ATOM 676 CB GLU A 84 2.661 7.008 4.099 1.00 11.43 C ATOM 677 CG GLU A 84 3.438 6.243 5.157 1.00 3.14 C ATOM 678 CD GLU A 84 4.915 6.584 5.156 1.00 2.21 C ATOM 679 OE1 GLU A 84 5.352 7.333 6.056 1.00 75.14 O ATOM 680 OE2 GLU A 84 5.635 6.103 4.257 1.00 40.33 O ATOM 0 H GLU A 84 0.698 7.106 5.603 1.00 12.41 H new ATOM 0 HA GLU A 84 2.858 8.893 5.115 1.00 71.14 H new ATOM 0 HB2 GLU A 84 1.850 6.380 3.730 1.00 11.43 H new ATOM 0 HB3 GLU A 84 3.318 7.210 3.253 1.00 11.43 H new ATOM 0 HG2 GLU A 84 3.019 6.462 6.139 1.00 3.14 H new ATOM 0 HG3 GLU A 84 3.316 5.173 4.989 1.00 3.14 H new ATOM 688 N LEU A 85 0.332 8.913 3.024 1.00 34.20 N ATOM 689 CA LEU A 85 -0.269 9.635 1.908 1.00 14.21 C ATOM 690 C LEU A 85 -0.877 10.953 2.377 1.00 44.21 C ATOM 691 O LEU A 85 -0.954 11.919 1.617 1.00 32.11 O ATOM 692 CB LEU A 85 -1.342 8.776 1.237 1.00 54.12 C ATOM 693 CG LEU A 85 -0.981 7.307 1.010 1.00 40.23 C ATOM 694 CD1 LEU A 85 -2.229 6.490 0.717 1.00 42.44 C ATOM 695 CD2 LEU A 85 0.025 7.174 -0.124 1.00 12.45 C ATOM 0 H LEU A 85 -0.279 8.219 3.455 1.00 34.20 H new ATOM 0 HA LEU A 85 0.516 9.855 1.185 1.00 14.21 H new ATOM 0 HB2 LEU A 85 -2.245 8.818 1.846 1.00 54.12 H new ATOM 0 HB3 LEU A 85 -1.586 9.223 0.273 1.00 54.12 H new ATOM 0 HG LEU A 85 -0.524 6.920 1.921 1.00 40.23 H new ATOM 0 HD11 LEU A 85 -1.953 5.448 0.558 1.00 42.44 H new ATOM 0 HD12 LEU A 85 -2.915 6.559 1.561 1.00 42.44 H new ATOM 0 HD13 LEU A 85 -2.715 6.877 -0.179 1.00 42.44 H new ATOM 0 HD21 LEU A 85 0.270 6.122 -0.271 1.00 12.45 H new ATOM 0 HD22 LEU A 85 -0.404 7.578 -1.041 1.00 12.45 H new ATOM 0 HD23 LEU A 85 0.931 7.726 0.127 1.00 12.45 H new ATOM 707 N VAL A 86 -1.305 10.987 3.635 1.00 33.41 N ATOM 708 CA VAL A 86 -1.904 12.187 4.207 1.00 41.50 C ATOM 709 C VAL A 86 -0.969 13.384 4.074 1.00 41.24 C ATOM 710 O VAL A 86 -1.413 14.516 3.882 1.00 13.53 O ATOM 711 CB VAL A 86 -2.253 11.987 5.694 1.00 73.21 C ATOM 712 CG1 VAL A 86 -2.744 13.289 6.308 1.00 52.33 C ATOM 713 CG2 VAL A 86 -3.294 10.888 5.851 1.00 13.03 C ATOM 0 H VAL A 86 -1.248 10.197 4.278 1.00 33.41 H new ATOM 0 HA VAL A 86 -2.820 12.380 3.649 1.00 41.50 H new ATOM 0 HB VAL A 86 -1.351 11.682 6.224 1.00 73.21 H new ATOM 0 HG11 VAL A 86 -2.986 13.128 7.359 1.00 52.33 H new ATOM 0 HG12 VAL A 86 -1.964 14.046 6.227 1.00 52.33 H new ATOM 0 HG13 VAL A 86 -3.635 13.628 5.779 1.00 52.33 H new ATOM 0 HG21 VAL A 86 -3.530 10.759 6.907 1.00 13.03 H new ATOM 0 HG22 VAL A 86 -4.198 11.163 5.308 1.00 13.03 H new ATOM 0 HG23 VAL A 86 -2.900 9.954 5.450 1.00 13.03 H new