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+ -153:sc= -0.36 (180deg=-0.44) USER MOD Single : A 57 LYS NZ :NH3+ -160:sc= 0.0063 (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= -0.136 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 USER MOD Single : A 70 GLN : amide:sc=-0.00194 K(o=-0.0019,f=-0.74) 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) USER MOD Single : A 78 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 80 THR OG1 : rot -142:sc= 0.267 USER MOD ----------------------------------------------------------------- ATOM 151 N LYS A 51 -2.135 -5.174 -0.946 1.00 13.12 N ATOM 152 CA LYS A 51 -1.756 -3.994 -0.179 1.00 12.33 C ATOM 153 C LYS A 51 -1.680 -2.763 -1.076 1.00 43.23 C ATOM 154 O LYS A 51 -2.188 -1.697 -0.729 1.00 52.45 O ATOM 155 CB LYS A 51 -0.409 -4.219 0.511 1.00 61.22 C ATOM 156 CG LYS A 51 -0.533 -4.650 1.962 1.00 62.12 C ATOM 157 CD LYS A 51 0.750 -4.388 2.733 1.00 55.32 C ATOM 158 CE LYS A 51 1.919 -5.166 2.151 1.00 45.10 C ATOM 159 NZ LYS A 51 2.904 -5.555 3.199 1.00 3.40 N ATOM 0 HA LYS A 51 -2.521 -3.823 0.578 1.00 12.33 H new ATOM 0 HB2 LYS A 51 0.149 -4.978 -0.038 1.00 61.22 H new ATOM 0 HB3 LYS A 51 0.173 -3.298 0.463 1.00 61.22 H new ATOM 0 HG2 LYS A 51 -1.357 -4.114 2.433 1.00 62.12 H new ATOM 0 HG3 LYS A 51 -0.776 -5.712 2.008 1.00 62.12 H new ATOM 0 HD2 LYS A 51 0.976 -3.322 2.714 1.00 55.32 H new ATOM 0 HD3 LYS A 51 0.611 -4.666 3.778 1.00 55.32 H new ATOM 0 HE2 LYS A 51 1.547 -6.061 1.652 1.00 45.10 H new ATOM 0 HE3 LYS A 51 2.416 -4.561 1.392 1.00 45.10 H new ATOM 0 HZ1 LYS A 51 3.846 -5.655 2.770 1.00 3.40 H new ATOM 0 HZ2 LYS A 51 2.935 -4.822 3.936 1.00 3.40 H new ATOM 0 HZ3 LYS A 51 2.619 -6.461 3.624 1.00 3.40 H new ATOM 173 N VAL A 52 -1.042 -2.917 -2.233 1.00 32.31 N ATOM 174 CA VAL A 52 -0.902 -1.820 -3.182 1.00 3.55 C ATOM 175 C VAL A 52 -2.110 -1.736 -4.108 1.00 1.35 C ATOM 176 O VAL A 52 -2.685 -0.664 -4.300 1.00 1.25 O ATOM 177 CB VAL A 52 0.374 -1.971 -4.032 1.00 21.14 C ATOM 178 CG1 VAL A 52 0.608 -0.725 -4.870 1.00 0.44 C ATOM 179 CG2 VAL A 52 1.575 -2.260 -3.143 1.00 54.10 C ATOM 0 H VAL A 52 -0.614 -3.792 -2.535 1.00 32.31 H new ATOM 0 HA VAL A 52 -0.833 -0.903 -2.597 1.00 3.55 H new ATOM 0 HB VAL A 52 0.241 -2.815 -4.709 1.00 21.14 H new ATOM 0 HG11 VAL A 52 1.514 -0.850 -5.463 1.00 0.44 H new ATOM 0 HG12 VAL A 52 -0.242 -0.568 -5.534 1.00 0.44 H new ATOM 0 HG13 VAL A 52 0.721 0.139 -4.214 1.00 0.44 H new ATOM 0 HG21 VAL A 52 2.468 -2.364 -3.760 1.00 54.10 H new ATOM 0 HG22 VAL A 52 1.713 -1.439 -2.440 1.00 54.10 H new ATOM 0 HG23 VAL A 52 1.405 -3.185 -2.592 1.00 54.10 H new ATOM 189 N ASP A 53 -2.490 -2.873 -4.679 1.00 42.11 N ATOM 190 CA ASP A 53 -3.630 -2.929 -5.585 1.00 74.43 C ATOM 191 C ASP A 53 -4.862 -2.293 -4.948 1.00 71.11 C ATOM 192 O ASP A 53 -5.717 -1.742 -5.642 1.00 13.23 O ATOM 193 CB ASP A 53 -3.932 -4.378 -5.971 1.00 62.22 C ATOM 194 CG ASP A 53 -4.672 -4.485 -7.290 1.00 42.32 C ATOM 195 OD1 ASP A 53 -4.011 -4.715 -8.325 1.00 30.22 O ATOM 196 OD2 ASP A 53 -5.912 -4.339 -7.288 1.00 31.15 O ATOM 0 H ASP A 53 -2.025 -3.769 -4.530 1.00 42.11 H new ATOM 0 HA ASP A 53 -3.376 -2.367 -6.484 1.00 74.43 H new ATOM 0 HB2 ASP A 53 -2.998 -4.936 -6.036 1.00 62.22 H new ATOM 0 HB3 ASP A 53 -4.527 -4.843 -5.185 1.00 62.22 H new ATOM 202 N PHE A 54 -4.946 -2.375 -3.625 1.00 73.33 N ATOM 203 CA PHE A 54 -6.075 -1.809 -2.894 1.00 45.13 C ATOM 204 C PHE A 54 -6.137 -0.295 -3.078 1.00 24.34 C ATOM 205 O PHE A 54 -7.004 0.220 -3.784 1.00 72.14 O ATOM 206 CB PHE A 54 -5.967 -2.150 -1.407 1.00 14.05 C ATOM 207 CG PHE A 54 -7.061 -1.544 -0.573 1.00 50.21 C ATOM 208 CD1 PHE A 54 -8.287 -2.179 -0.446 1.00 44.45 C ATOM 209 CD2 PHE A 54 -6.863 -0.340 0.084 1.00 33.02 C ATOM 210 CE1 PHE A 54 -9.293 -1.623 0.319 1.00 33.22 C ATOM 211 CE2 PHE A 54 -7.866 0.220 0.852 1.00 71.44 C ATOM 212 CZ PHE A 54 -9.084 -0.422 0.971 1.00 64.25 C ATOM 0 H PHE A 54 -4.247 -2.828 -3.036 1.00 73.33 H new ATOM 0 HA PHE A 54 -6.991 -2.243 -3.294 1.00 45.13 H new ATOM 0 HB2 PHE A 54 -5.988 -3.233 -1.288 1.00 14.05 H new ATOM 0 HB3 PHE A 54 -5.003 -1.807 -1.033 1.00 14.05 H new ATOM 0 HD1 PHE A 54 -8.457 -3.119 -0.951 1.00 44.45 H new ATOM 0 HD2 PHE A 54 -5.913 0.167 -0.005 1.00 33.02 H new ATOM 0 HE1 PHE A 54 -10.244 -2.127 0.408 1.00 33.22 H new ATOM 0 HE2 PHE A 54 -7.698 1.159 1.359 1.00 71.44 H new ATOM 0 HZ PHE A 54 -9.870 0.013 1.571 1.00 64.25 H new ATOM 222 N PHE A 55 -5.212 0.411 -2.436 1.00 75.54 N ATOM 223 CA PHE A 55 -5.163 1.866 -2.527 1.00 21.14 C ATOM 224 C PHE A 55 -5.096 2.318 -3.982 1.00 51.43 C ATOM 225 O PHE A 55 -5.512 3.427 -4.319 1.00 30.05 O ATOM 226 CB PHE A 55 -3.955 2.405 -1.757 1.00 24.30 C ATOM 227 CG PHE A 55 -4.181 2.497 -0.275 1.00 50.24 C ATOM 228 CD1 PHE A 55 -4.983 3.496 0.256 1.00 65.14 C ATOM 229 CD2 PHE A 55 -3.592 1.587 0.587 1.00 63.21 C ATOM 230 CE1 PHE A 55 -5.191 3.584 1.618 1.00 20.23 C ATOM 231 CE2 PHE A 55 -3.797 1.670 1.951 1.00 51.11 C ATOM 232 CZ PHE A 55 -4.598 2.670 2.467 1.00 34.44 C ATOM 0 H PHE A 55 -4.487 0.000 -1.848 1.00 75.54 H new ATOM 0 HA PHE A 55 -6.076 2.264 -2.083 1.00 21.14 H new ATOM 0 HB2 PHE A 55 -3.097 1.760 -1.946 1.00 24.30 H new ATOM 0 HB3 PHE A 55 -3.702 3.394 -2.140 1.00 24.30 H new ATOM 0 HD1 PHE A 55 -5.450 4.213 -0.403 1.00 65.14 H new ATOM 0 HD2 PHE A 55 -2.965 0.803 0.188 1.00 63.21 H new ATOM 0 HE1 PHE A 55 -5.817 4.367 2.019 1.00 20.23 H new ATOM 0 HE2 PHE A 55 -3.332 0.954 2.612 1.00 51.11 H new ATOM 0 HZ PHE A 55 -4.760 2.737 3.533 1.00 34.44 H new ATOM 242 N ARG A 56 -4.569 1.452 -4.842 1.00 21.32 N ATOM 243 CA ARG A 56 -4.446 1.762 -6.261 1.00 33.03 C ATOM 244 C ARG A 56 -5.813 2.052 -6.874 1.00 64.55 C ATOM 245 O ARG A 56 -5.920 2.776 -7.864 1.00 72.22 O ATOM 246 CB ARG A 56 -3.778 0.602 -7.002 1.00 4.30 C ATOM 247 CG ARG A 56 -2.262 0.594 -6.879 1.00 12.12 C ATOM 248 CD ARG A 56 -1.597 1.086 -8.154 1.00 63.44 C ATOM 249 NE ARG A 56 -1.965 0.274 -9.311 1.00 61.42 N ATOM 250 CZ ARG A 56 -1.410 -0.899 -9.592 1.00 32.32 C ATOM 251 NH1 ARG A 56 -0.468 -1.397 -8.804 1.00 4.30 N ATOM 252 NH2 ARG A 56 -1.799 -1.579 -10.664 1.00 52.21 N ATOM 0 H ARG A 56 -4.220 0.530 -4.580 1.00 21.32 H new ATOM 0 HA ARG A 56 -3.826 2.653 -6.361 1.00 33.03 H new ATOM 0 HB2 ARG A 56 -4.171 -0.339 -6.616 1.00 4.30 H new ATOM 0 HB3 ARG A 56 -4.048 0.652 -8.057 1.00 4.30 H new ATOM 0 HG2 ARG A 56 -1.960 1.225 -6.043 1.00 12.12 H new ATOM 0 HG3 ARG A 56 -1.919 -0.416 -6.655 1.00 12.12 H new ATOM 0 HD2 ARG A 56 -1.880 2.123 -8.334 1.00 63.44 H new ATOM 0 HD3 ARG A 56 -0.514 1.069 -8.028 1.00 63.44 H new ATOM 0 HE ARG A 56 -2.688 0.628 -9.938 1.00 61.42 H new ATOM 0 HH11 ARG A 56 -0.167 -0.879 -7.979 1.00 4.30 H new ATOM 0 HH12 ARG A 56 -0.044 -2.298 -9.023 1.00 4.30 H new ATOM 0 HH21 ARG A 56 -2.525 -1.200 -11.272 1.00 52.21 H new ATOM 0 HH22 ARG A 56 -1.372 -2.480 -10.879 1.00 52.21 H new ATOM 266 N LYS A 57 -6.855 1.481 -6.281 1.00 15.05 N ATOM 267 CA LYS A 57 -8.216 1.677 -6.767 1.00 1.40 C ATOM 268 C LYS A 57 -8.899 2.821 -6.023 1.00 74.51 C ATOM 269 O LYS A 57 -9.858 3.413 -6.521 1.00 44.23 O ATOM 270 CB LYS A 57 -9.028 0.391 -6.604 1.00 64.12 C ATOM 271 CG LYS A 57 -9.645 0.232 -5.226 1.00 33.32 C ATOM 272 CD LYS A 57 -9.647 -1.222 -4.780 1.00 1.45 C ATOM 273 CE LYS A 57 -10.809 -1.516 -3.843 1.00 64.42 C ATOM 274 NZ LYS A 57 -10.687 -2.860 -3.216 1.00 30.33 N ATOM 0 H LYS A 57 -6.783 0.878 -5.462 1.00 15.05 H new ATOM 0 HA LYS A 57 -8.164 1.934 -7.825 1.00 1.40 H new ATOM 0 HB2 LYS A 57 -9.821 0.375 -7.352 1.00 64.12 H new ATOM 0 HB3 LYS A 57 -8.383 -0.464 -6.805 1.00 64.12 H new ATOM 0 HG2 LYS A 57 -9.090 0.834 -4.506 1.00 33.32 H new ATOM 0 HG3 LYS A 57 -10.667 0.611 -5.238 1.00 33.32 H new ATOM 0 HD2 LYS A 57 -9.709 -1.871 -5.653 1.00 1.45 H new ATOM 0 HD3 LYS A 57 -8.707 -1.451 -4.278 1.00 1.45 H new ATOM 0 HE2 LYS A 57 -10.850 -0.754 -3.065 1.00 64.42 H new ATOM 0 HE3 LYS A 57 -11.746 -1.457 -4.396 1.00 64.42 H new ATOM 0 HZ1 LYS A 57 -11.618 -3.167 -2.869 1.00 30.33 H new ATOM 0 HZ2 LYS A 57 -10.338 -3.541 -3.920 1.00 30.33 H new ATOM 0 HZ3 LYS A 57 -10.019 -2.812 -2.420 1.00 30.33 H new ATOM 288 N LEU A 58 -8.402 3.126 -4.830 1.00 44.23 N ATOM 289 CA LEU A 58 -8.964 4.199 -4.019 1.00 12.45 C ATOM 290 C LEU A 58 -8.873 5.537 -4.746 1.00 55.25 C ATOM 291 O LEU A 58 -9.598 6.478 -4.428 1.00 3.21 O ATOM 292 CB LEU A 58 -8.235 4.285 -2.676 1.00 11.14 C ATOM 293 CG LEU A 58 -8.839 3.472 -1.531 1.00 33.40 C ATOM 294 CD1 LEU A 58 -10.202 4.024 -1.143 1.00 43.00 C ATOM 295 CD2 LEU A 58 -8.948 2.004 -1.920 1.00 50.42 C ATOM 0 H LEU A 58 -7.610 2.645 -4.403 1.00 44.23 H new ATOM 0 HA LEU A 58 -10.016 3.974 -3.842 1.00 12.45 H new ATOM 0 HB2 LEU A 58 -7.205 3.959 -2.823 1.00 11.14 H new ATOM 0 HB3 LEU A 58 -8.198 5.331 -2.372 1.00 11.14 H new ATOM 0 HG LEU A 58 -8.179 3.552 -0.667 1.00 33.40 H new ATOM 0 HD11 LEU A 58 -10.615 3.432 -0.327 1.00 43.00 H new ATOM 0 HD12 LEU A 58 -10.097 5.061 -0.823 1.00 43.00 H new ATOM 0 HD13 LEU A 58 -10.872 3.976 -2.001 1.00 43.00 H new ATOM 0 HD21 LEU A 58 -9.380 1.440 -1.093 1.00 50.42 H new ATOM 0 HD22 LEU A 58 -9.586 1.907 -2.798 1.00 50.42 H new ATOM 0 HD23 LEU A 58 -7.956 1.613 -2.147 1.00 50.42 H new ATOM 307 N GLY A 59 -7.979 5.612 -5.727 1.00 21.00 N ATOM 308 CA GLY A 59 -7.811 6.838 -6.486 1.00 72.20 C ATOM 309 C GLY A 59 -6.441 7.458 -6.291 1.00 20.41 C ATOM 310 O GLY A 59 -6.242 8.640 -6.571 1.00 4.13 O ATOM 0 H GLY A 59 -7.368 4.846 -6.010 1.00 21.00 H new ATOM 0 HA2 GLY A 59 -7.965 6.630 -7.545 1.00 72.20 H new ATOM 0 HA3 GLY A 59 -8.576 7.554 -6.187 1.00 72.20 H new ATOM 314 N TYR A 60 -5.496 6.659 -5.808 1.00 62.21 N ATOM 315 CA TYR A 60 -4.138 7.138 -5.572 1.00 74.31 C ATOM 316 C TYR A 60 -3.236 6.824 -6.761 1.00 45.24 C ATOM 317 O TYR A 60 -3.683 6.269 -7.765 1.00 62.32 O ATOM 318 CB TYR A 60 -3.566 6.505 -4.303 1.00 12.21 C ATOM 319 CG TYR A 60 -4.049 7.161 -3.028 1.00 72.24 C ATOM 320 CD1 TYR A 60 -3.636 8.442 -2.683 1.00 5.00 C ATOM 321 CD2 TYR A 60 -4.920 6.501 -2.171 1.00 31.31 C ATOM 322 CE1 TYR A 60 -4.074 9.045 -1.520 1.00 31.32 C ATOM 323 CE2 TYR A 60 -5.365 7.096 -1.007 1.00 41.41 C ATOM 324 CZ TYR A 60 -4.939 8.368 -0.685 1.00 64.01 C ATOM 325 OH TYR A 60 -5.379 8.965 0.474 1.00 41.10 O ATOM 0 H TYR A 60 -5.644 5.678 -5.572 1.00 62.21 H new ATOM 0 HA TYR A 60 -4.178 8.220 -5.445 1.00 74.31 H new ATOM 0 HB2 TYR A 60 -3.833 5.448 -4.282 1.00 12.21 H new ATOM 0 HB3 TYR A 60 -2.478 6.558 -4.339 1.00 12.21 H new ATOM 0 HD1 TYR A 60 -2.961 8.976 -3.336 1.00 5.00 H new ATOM 0 HD2 TYR A 60 -5.255 5.505 -2.419 1.00 31.31 H new ATOM 0 HE1 TYR A 60 -3.741 10.041 -1.266 1.00 31.32 H new ATOM 0 HE2 TYR A 60 -6.043 6.568 -0.352 1.00 41.41 H new ATOM 0 HH TYR A 60 -5.983 8.355 0.947 1.00 41.10 H new ATOM 335 N SER A 61 -1.962 7.184 -6.640 1.00 21.02 N ATOM 336 CA SER A 61 -0.996 6.945 -7.705 1.00 3.51 C ATOM 337 C SER A 61 -0.115 5.742 -7.379 1.00 45.43 C ATOM 338 O SER A 61 0.343 5.582 -6.248 1.00 55.15 O ATOM 339 CB SER A 61 -0.126 8.185 -7.921 1.00 24.42 C ATOM 340 OG SER A 61 0.225 8.330 -9.286 1.00 44.41 O ATOM 0 H SER A 61 -1.575 7.642 -5.815 1.00 21.02 H new ATOM 0 HA SER A 61 -1.547 6.733 -8.621 1.00 3.51 H new ATOM 0 HB2 SER A 61 -0.662 9.072 -7.584 1.00 24.42 H new ATOM 0 HB3 SER A 61 0.777 8.109 -7.316 1.00 24.42 H new ATOM 0 HG SER A 61 0.779 9.130 -9.398 1.00 44.41 H new ATOM 346 N SER A 62 0.118 4.899 -8.381 1.00 34.24 N ATOM 347 CA SER A 62 0.940 3.709 -8.201 1.00 25.12 C ATOM 348 C SER A 62 2.316 4.076 -7.654 1.00 62.11 C ATOM 349 O SER A 62 2.840 3.409 -6.762 1.00 2.12 O ATOM 350 CB SER A 62 1.089 2.961 -9.527 1.00 61.45 C ATOM 351 OG SER A 62 1.991 3.631 -10.392 1.00 52.13 O ATOM 0 H SER A 62 -0.251 5.019 -9.324 1.00 34.24 H new ATOM 0 HA SER A 62 0.443 3.060 -7.480 1.00 25.12 H new ATOM 0 HB2 SER A 62 1.445 1.948 -9.339 1.00 61.45 H new ATOM 0 HB3 SER A 62 0.116 2.872 -10.009 1.00 61.45 H new ATOM 0 HG SER A 62 2.070 3.132 -11.232 1.00 52.13 H new ATOM 357 N SER A 63 2.896 5.142 -8.195 1.00 45.45 N ATOM 358 CA SER A 63 4.214 5.598 -7.766 1.00 35.54 C ATOM 359 C SER A 63 4.192 6.012 -6.298 1.00 51.42 C ATOM 360 O SER A 63 5.217 5.980 -5.618 1.00 34.14 O ATOM 361 CB SER A 63 4.679 6.769 -8.632 1.00 64.03 C ATOM 362 OG SER A 63 5.765 7.450 -8.028 1.00 21.30 O ATOM 0 H SER A 63 2.474 5.707 -8.932 1.00 45.45 H new ATOM 0 HA SER A 63 4.914 4.771 -7.882 1.00 35.54 H new ATOM 0 HB2 SER A 63 4.976 6.403 -9.615 1.00 64.03 H new ATOM 0 HB3 SER A 63 3.852 7.462 -8.787 1.00 64.03 H new ATOM 0 HG SER A 63 6.045 8.193 -8.602 1.00 21.30 H new ATOM 368 N GLU A 64 3.016 6.404 -5.817 1.00 12.13 N ATOM 369 CA GLU A 64 2.860 6.827 -4.431 1.00 22.55 C ATOM 370 C GLU A 64 2.736 5.621 -3.505 1.00 32.55 C ATOM 371 O GLU A 64 3.511 5.467 -2.560 1.00 63.24 O ATOM 372 CB GLU A 64 1.631 7.726 -4.283 1.00 72.11 C ATOM 373 CG GLU A 64 1.714 9.009 -5.091 1.00 40.02 C ATOM 374 CD GLU A 64 2.091 10.209 -4.244 1.00 52.33 C ATOM 375 OE1 GLU A 64 3.244 10.675 -4.356 1.00 53.23 O ATOM 376 OE2 GLU A 64 1.232 10.682 -3.470 1.00 42.14 O ATOM 0 H GLU A 64 2.158 6.437 -6.367 1.00 12.13 H new ATOM 0 HA GLU A 64 3.749 7.391 -4.148 1.00 22.55 H new ATOM 0 HB2 GLU A 64 0.745 7.170 -4.590 1.00 72.11 H new ATOM 0 HB3 GLU A 64 1.500 7.977 -3.231 1.00 72.11 H new ATOM 0 HG2 GLU A 64 2.448 8.886 -5.887 1.00 40.02 H new ATOM 0 HG3 GLU A 64 0.753 9.195 -5.570 1.00 40.02 H new ATOM 384 N ILE A 65 1.755 4.768 -3.782 1.00 24.04 N ATOM 385 CA ILE A 65 1.530 3.576 -2.974 1.00 70.42 C ATOM 386 C ILE A 65 2.739 2.648 -3.014 1.00 70.53 C ATOM 387 O ILE A 65 3.099 2.035 -2.008 1.00 13.21 O ATOM 388 CB ILE A 65 0.287 2.801 -3.449 1.00 72.34 C ATOM 389 CG1 ILE A 65 -0.956 3.690 -3.371 1.00 71.15 C ATOM 390 CG2 ILE A 65 0.096 1.541 -2.617 1.00 42.01 C ATOM 391 CD1 ILE A 65 -2.068 3.258 -4.303 1.00 2.23 C ATOM 0 H ILE A 65 1.104 4.880 -4.559 1.00 24.04 H new ATOM 0 HA ILE A 65 1.369 3.915 -1.951 1.00 70.42 H new ATOM 0 HB ILE A 65 0.437 2.507 -4.488 1.00 72.34 H new ATOM 0 HG12 ILE A 65 -1.330 3.689 -2.347 1.00 71.15 H new ATOM 0 HG13 ILE A 65 -0.674 4.716 -3.606 1.00 71.15 H new ATOM 0 HG21 ILE A 65 -0.787 1.005 -2.966 1.00 42.01 H new ATOM 0 HG22 ILE A 65 0.973 0.901 -2.719 1.00 42.01 H new ATOM 0 HG23 ILE A 65 -0.035 1.813 -1.570 1.00 42.01 H new ATOM 0 HD11 ILE A 65 -2.917 3.933 -4.194 1.00 2.23 H new ATOM 0 HD12 ILE A 65 -1.711 3.286 -5.333 1.00 2.23 H new ATOM 0 HD13 ILE A 65 -2.378 2.243 -4.054 1.00 2.23 H new ATOM 403 N HIS A 66 3.364 2.548 -4.183 1.00 51.25 N ATOM 404 CA HIS A 66 4.536 1.697 -4.354 1.00 74.45 C ATOM 405 C HIS A 66 5.753 2.302 -3.661 1.00 70.12 C ATOM 406 O HIS A 66 6.676 1.587 -3.271 1.00 73.40 O ATOM 407 CB HIS A 66 4.830 1.492 -5.840 1.00 63.41 C ATOM 408 CG HIS A 66 5.642 0.265 -6.127 1.00 14.43 C ATOM 409 ND1 HIS A 66 6.972 0.310 -6.484 1.00 44.31 N ATOM 410 CD2 HIS A 66 5.303 -1.045 -6.104 1.00 12.32 C ATOM 411 CE1 HIS A 66 7.418 -0.919 -6.671 1.00 33.23 C ATOM 412 NE2 HIS A 66 6.424 -1.760 -6.446 1.00 62.45 N ATOM 0 H HIS A 66 3.078 3.046 -5.026 1.00 51.25 H new ATOM 0 HA HIS A 66 4.323 0.731 -3.896 1.00 74.45 H new ATOM 0 HB2 HIS A 66 3.887 1.429 -6.383 1.00 63.41 H new ATOM 0 HB3 HIS A 66 5.359 2.365 -6.221 1.00 63.41 H new ATOM 0 HD2 HIS A 66 4.332 -1.452 -5.862 1.00 12.32 H new ATOM 0 HE1 HIS A 66 8.423 -1.190 -6.959 1.00 33.23 H new ATOM 0 HE2 HIS A 66 6.480 -2.776 -6.515 1.00 62.45 H new ATOM 421 N SER A 67 5.748 3.623 -3.512 1.00 31.35 N ATOM 422 CA SER A 67 6.853 4.323 -2.870 1.00 12.21 C ATOM 423 C SER A 67 6.827 4.112 -1.360 1.00 21.04 C ATOM 424 O SER A 67 7.779 3.594 -0.776 1.00 41.02 O ATOM 425 CB SER A 67 6.790 5.818 -3.188 1.00 1.40 C ATOM 426 OG SER A 67 7.693 6.552 -2.378 1.00 64.31 O ATOM 0 H SER A 67 4.991 4.229 -3.827 1.00 31.35 H new ATOM 0 HA SER A 67 7.785 3.914 -3.260 1.00 12.21 H new ATOM 0 HB2 SER A 67 7.027 5.979 -4.240 1.00 1.40 H new ATOM 0 HB3 SER A 67 5.775 6.184 -3.030 1.00 1.40 H new ATOM 0 HG SER A 67 7.634 7.504 -2.602 1.00 64.31 H new ATOM 432 N VAL A 68 5.728 4.518 -0.730 1.00 43.31 N ATOM 433 CA VAL A 68 5.576 4.373 0.713 1.00 55.43 C ATOM 434 C VAL A 68 5.788 2.927 1.145 1.00 64.21 C ATOM 435 O VAL A 68 6.327 2.662 2.220 1.00 41.14 O ATOM 436 CB VAL A 68 4.183 4.838 1.179 1.00 32.51 C ATOM 437 CG1 VAL A 68 3.994 6.321 0.903 1.00 52.15 C ATOM 438 CG2 VAL A 68 3.094 4.018 0.501 1.00 11.34 C ATOM 0 H VAL A 68 4.930 4.950 -1.197 1.00 43.31 H new ATOM 0 HA VAL A 68 6.335 5.002 1.177 1.00 55.43 H new ATOM 0 HB VAL A 68 4.108 4.682 2.255 1.00 32.51 H new ATOM 0 HG11 VAL A 68 3.004 6.630 1.239 1.00 52.15 H new ATOM 0 HG12 VAL A 68 4.754 6.890 1.439 1.00 52.15 H new ATOM 0 HG13 VAL A 68 4.088 6.507 -0.167 1.00 52.15 H new ATOM 0 HG21 VAL A 68 2.116 4.359 0.841 1.00 11.34 H new ATOM 0 HG22 VAL A 68 3.165 4.141 -0.580 1.00 11.34 H new ATOM 0 HG23 VAL A 68 3.219 2.966 0.755 1.00 11.34 H new ATOM 448 N LEU A 69 5.361 1.994 0.301 1.00 65.24 N ATOM 449 CA LEU A 69 5.506 0.573 0.595 1.00 34.21 C ATOM 450 C LEU A 69 6.953 0.124 0.418 1.00 32.42 C ATOM 451 O LEU A 69 7.434 -0.746 1.143 1.00 63.30 O ATOM 452 CB LEU A 69 4.590 -0.252 -0.312 1.00 41.55 C ATOM 453 CG LEU A 69 3.236 -0.645 0.279 1.00 52.20 C ATOM 454 CD1 LEU A 69 3.415 -1.685 1.374 1.00 21.43 C ATOM 455 CD2 LEU A 69 2.513 0.580 0.818 1.00 2.01 C ATOM 0 H LEU A 69 4.912 2.196 -0.592 1.00 65.24 H new ATOM 0 HA LEU A 69 5.220 0.412 1.634 1.00 34.21 H new ATOM 0 HB2 LEU A 69 4.414 0.313 -1.227 1.00 41.55 H new ATOM 0 HB3 LEU A 69 5.118 -1.162 -0.596 1.00 41.55 H new ATOM 0 HG LEU A 69 2.628 -1.081 -0.513 1.00 52.20 H new ATOM 0 HD11 LEU A 69 2.441 -1.953 1.784 1.00 21.43 H new ATOM 0 HD12 LEU A 69 3.891 -2.573 0.958 1.00 21.43 H new ATOM 0 HD13 LEU A 69 4.041 -1.275 2.166 1.00 21.43 H new ATOM 0 HD21 LEU A 69 1.551 0.281 1.235 1.00 2.01 H new ATOM 0 HD22 LEU A 69 3.117 1.046 1.597 1.00 2.01 H new ATOM 0 HD23 LEU A 69 2.352 1.293 0.009 1.00 2.01 H new ATOM 467 N GLN A 70 7.640 0.725 -0.547 1.00 2.50 N ATOM 468 CA GLN A 70 9.032 0.388 -0.817 1.00 41.41 C ATOM 469 C GLN A 70 9.920 0.753 0.369 1.00 40.24 C ATOM 470 O GLN A 70 10.981 0.161 0.569 1.00 34.44 O ATOM 471 CB GLN A 70 9.519 1.109 -2.075 1.00 4.03 C ATOM 472 CG GLN A 70 11.018 0.991 -2.303 1.00 11.45 C ATOM 473 CD GLN A 70 11.464 -0.441 -2.527 1.00 53.32 C ATOM 474 OE1 GLN A 70 10.697 -1.272 -3.014 1.00 51.45 O ATOM 475 NE2 GLN A 70 12.708 -0.736 -2.172 1.00 0.44 N ATOM 0 H GLN A 70 7.255 1.448 -1.155 1.00 2.50 H new ATOM 0 HA GLN A 70 9.095 -0.688 -0.977 1.00 41.41 H new ATOM 0 HB2 GLN A 70 8.995 0.704 -2.941 1.00 4.03 H new ATOM 0 HB3 GLN A 70 9.252 2.164 -2.005 1.00 4.03 H new ATOM 0 HG2 GLN A 70 11.299 1.594 -3.166 1.00 11.45 H new ATOM 0 HG3 GLN A 70 11.546 1.401 -1.442 1.00 11.45 H new ATOM 0 HE21 GLN A 70 13.309 -0.015 -1.772 1.00 0.44 H new ATOM 0 HE22 GLN A 70 13.064 -1.684 -2.299 1.00 0.44 H new ATOM 484 N LYS A 71 9.481 1.734 1.150 1.00 32.33 N ATOM 485 CA LYS A 71 10.234 2.179 2.317 1.00 62.20 C ATOM 486 C LYS A 71 9.744 1.478 3.581 1.00 62.31 C ATOM 487 O LYS A 71 10.541 0.950 4.358 1.00 41.21 O ATOM 488 CB LYS A 71 10.110 3.695 2.481 1.00 10.10 C ATOM 489 CG LYS A 71 11.177 4.477 1.735 1.00 1.30 C ATOM 490 CD LYS A 71 10.704 5.879 1.392 1.00 54.44 C ATOM 491 CE LYS A 71 10.833 6.818 2.581 1.00 32.22 C ATOM 492 NZ LYS A 71 10.612 8.238 2.193 1.00 54.41 N ATOM 0 H LYS A 71 8.607 2.237 0.996 1.00 32.33 H new ATOM 0 HA LYS A 71 11.282 1.921 2.163 1.00 62.20 H new ATOM 0 HB2 LYS A 71 9.128 4.011 2.130 1.00 10.10 H new ATOM 0 HB3 LYS A 71 10.164 3.943 3.541 1.00 10.10 H new ATOM 0 HG2 LYS A 71 12.079 4.535 2.344 1.00 1.30 H new ATOM 0 HG3 LYS A 71 11.444 3.948 0.820 1.00 1.30 H new ATOM 0 HD2 LYS A 71 11.287 6.266 0.556 1.00 54.44 H new ATOM 0 HD3 LYS A 71 9.664 5.844 1.066 1.00 54.44 H new ATOM 0 HE2 LYS A 71 10.112 6.535 3.347 1.00 32.22 H new ATOM 0 HE3 LYS A 71 11.824 6.712 3.022 1.00 32.22 H new ATOM 0 HZ1 LYS A 71 10.709 8.846 3.031 1.00 54.41 H new ATOM 0 HZ2 LYS A 71 11.316 8.517 1.480 1.00 54.41 H new ATOM 0 HZ3 LYS A 71 9.657 8.345 1.796 1.00 54.41 H new ATOM 506 N LEU A 72 8.431 1.475 3.779 1.00 74.23 N ATOM 507 CA LEU A 72 7.835 0.838 4.947 1.00 23.23 C ATOM 508 C LEU A 72 8.074 -0.668 4.927 1.00 21.24 C ATOM 509 O LEU A 72 8.636 -1.231 5.866 1.00 1.10 O ATOM 510 CB LEU A 72 6.334 1.126 5.001 1.00 54.31 C ATOM 511 CG LEU A 72 5.918 2.379 5.774 1.00 74.23 C ATOM 512 CD1 LEU A 72 6.698 3.590 5.288 1.00 24.41 C ATOM 513 CD2 LEU A 72 4.421 2.617 5.638 1.00 63.21 C ATOM 0 H LEU A 72 7.758 1.907 3.145 1.00 74.23 H new ATOM 0 HA LEU A 72 8.310 1.252 5.837 1.00 23.23 H new ATOM 0 HB2 LEU A 72 5.964 1.214 3.979 1.00 54.31 H new ATOM 0 HB3 LEU A 72 5.835 0.266 5.447 1.00 54.31 H new ATOM 0 HG LEU A 72 6.147 2.225 6.828 1.00 74.23 H new ATOM 0 HD11 LEU A 72 6.388 4.471 5.849 1.00 24.41 H new ATOM 0 HD12 LEU A 72 7.764 3.420 5.438 1.00 24.41 H new ATOM 0 HD13 LEU A 72 6.501 3.748 4.228 1.00 24.41 H new ATOM 0 HD21 LEU A 72 4.143 3.512 6.194 1.00 63.21 H new ATOM 0 HD22 LEU A 72 4.168 2.750 4.586 1.00 63.21 H new ATOM 0 HD23 LEU A 72 3.879 1.759 6.036 1.00 63.21 H new ATOM 525 N GLY A 73 7.645 -1.316 3.848 1.00 34.25 N ATOM 526 CA GLY A 73 7.823 -2.751 3.725 1.00 24.02 C ATOM 527 C GLY A 73 6.602 -3.528 4.174 1.00 25.54 C ATOM 528 O GLY A 73 5.471 -3.149 3.874 1.00 54.51 O ATOM 0 H GLY A 73 7.178 -0.873 3.057 1.00 34.25 H new ATOM 0 HA2 GLY A 73 8.046 -2.999 2.687 1.00 24.02 H new ATOM 0 HA3 GLY A 73 8.684 -3.059 4.318 1.00 24.02 H new ATOM 532 N VAL A 74 6.830 -4.622 4.896 1.00 44.04 N ATOM 533 CA VAL A 74 5.739 -5.455 5.387 1.00 71.33 C ATOM 534 C VAL A 74 5.379 -5.097 6.825 1.00 41.22 C ATOM 535 O VAL A 74 4.267 -5.363 7.280 1.00 24.42 O ATOM 536 CB VAL A 74 6.100 -6.951 5.317 1.00 14.03 C ATOM 537 CG1 VAL A 74 4.923 -7.806 5.762 1.00 54.42 C ATOM 538 CG2 VAL A 74 6.541 -7.327 3.911 1.00 43.43 C ATOM 0 H VAL A 74 7.761 -4.951 5.153 1.00 44.04 H new ATOM 0 HA VAL A 74 4.881 -5.265 4.742 1.00 71.33 H new ATOM 0 HB VAL A 74 6.932 -7.138 5.996 1.00 14.03 H new ATOM 0 HG11 VAL A 74 5.197 -8.860 5.706 1.00 54.42 H new ATOM 0 HG12 VAL A 74 4.658 -7.554 6.789 1.00 54.42 H new ATOM 0 HG13 VAL A 74 4.070 -7.618 5.111 1.00 54.42 H new ATOM 0 HG21 VAL A 74 6.792 -8.387 3.880 1.00 43.43 H new ATOM 0 HG22 VAL A 74 5.731 -7.125 3.210 1.00 43.43 H new ATOM 0 HG23 VAL A 74 7.416 -6.739 3.635 1.00 43.43 H new ATOM 548 N GLN A 75 6.326 -4.491 7.532 1.00 22.35 N ATOM 549 CA GLN A 75 6.108 -4.097 8.919 1.00 14.34 C ATOM 550 C GLN A 75 5.053 -2.999 9.014 1.00 72.34 C ATOM 551 O GLN A 75 4.488 -2.757 10.079 1.00 23.34 O ATOM 552 CB GLN A 75 7.417 -3.617 9.548 1.00 63.21 C ATOM 553 CG GLN A 75 7.953 -2.334 8.933 1.00 74.23 C ATOM 554 CD GLN A 75 9.321 -1.957 9.467 1.00 64.22 C ATOM 555 OE1 GLN A 75 9.437 -1.199 10.430 1.00 1.43 O ATOM 556 NE2 GLN A 75 10.367 -2.488 8.843 1.00 12.14 N ATOM 0 H GLN A 75 7.251 -4.262 7.168 1.00 22.35 H new ATOM 0 HA GLN A 75 5.749 -4.970 9.465 1.00 14.34 H new ATOM 0 HB2 GLN A 75 7.262 -3.461 10.616 1.00 63.21 H new ATOM 0 HB3 GLN A 75 8.168 -4.400 9.446 1.00 63.21 H new ATOM 0 HG2 GLN A 75 8.009 -2.450 7.851 1.00 74.23 H new ATOM 0 HG3 GLN A 75 7.254 -1.521 9.130 1.00 74.23 H new ATOM 0 HE21 GLN A 75 10.224 -3.112 8.049 1.00 12.14 H new ATOM 0 HE22 GLN A 75 11.313 -2.272 9.158 1.00 12.14 H new ATOM 565 N ALA A 76 4.793 -2.337 7.891 1.00 54.13 N ATOM 566 CA ALA A 76 3.805 -1.266 7.846 1.00 12.13 C ATOM 567 C ALA A 76 2.474 -1.721 8.437 1.00 65.20 C ATOM 568 O ALA A 76 2.274 -2.908 8.697 1.00 54.15 O ATOM 569 CB ALA A 76 3.612 -0.785 6.416 1.00 20.11 C ATOM 0 H ALA A 76 5.253 -2.524 7.000 1.00 54.13 H new ATOM 0 HA ALA A 76 4.177 -0.438 8.449 1.00 12.13 H new ATOM 0 HB1 ALA A 76 2.872 0.015 6.398 1.00 20.11 H new ATOM 0 HB2 ALA A 76 4.559 -0.411 6.027 1.00 20.11 H new ATOM 0 HB3 ALA A 76 3.267 -1.613 5.797 1.00 20.11 H new ATOM 575 N ASP A 77 1.571 -0.772 8.648 1.00 13.04 N ATOM 576 CA ASP A 77 0.259 -1.076 9.209 1.00 61.13 C ATOM 577 C ASP A 77 -0.845 -0.387 8.413 1.00 41.52 C ATOM 578 O ASP A 77 -0.596 0.183 7.350 1.00 51.53 O ATOM 579 CB ASP A 77 0.194 -0.643 10.674 1.00 1.00 C ATOM 580 CG ASP A 77 1.525 -0.800 11.384 1.00 52.41 C ATOM 581 OD1 ASP A 77 2.086 -1.915 11.352 1.00 24.24 O ATOM 582 OD2 ASP A 77 2.005 0.193 11.970 1.00 73.21 O ATOM 0 H ASP A 77 1.722 0.215 8.439 1.00 13.04 H new ATOM 0 HA ASP A 77 0.107 -2.154 9.150 1.00 61.13 H new ATOM 0 HB2 ASP A 77 -0.123 0.399 10.728 1.00 1.00 H new ATOM 0 HB3 ASP A 77 -0.562 -1.234 11.191 1.00 1.00 H new ATOM 588 N THR A 78 -2.067 -0.444 8.933 1.00 43.12 N ATOM 589 CA THR A 78 -3.209 0.172 8.270 1.00 34.35 C ATOM 590 C THR A 78 -3.153 1.692 8.378 1.00 70.33 C ATOM 591 O THR A 78 -3.532 2.403 7.448 1.00 34.02 O ATOM 592 CB THR A 78 -4.540 -0.324 8.868 1.00 61.12 C ATOM 593 OG1 THR A 78 -4.535 -1.754 8.954 1.00 74.34 O ATOM 594 CG2 THR A 78 -5.718 0.134 8.020 1.00 1.42 C ATOM 0 H THR A 78 -2.291 -0.911 9.812 1.00 43.12 H new ATOM 0 HA THR A 78 -3.159 -0.118 7.220 1.00 34.35 H new ATOM 0 HB THR A 78 -4.645 0.100 9.867 1.00 61.12 H new ATOM 0 HG1 THR A 78 -5.383 -2.062 9.336 1.00 74.34 H new ATOM 0 HG21 THR A 78 -6.647 -0.228 8.461 1.00 1.42 H new ATOM 0 HG22 THR A 78 -5.736 1.223 7.980 1.00 1.42 H new ATOM 0 HG23 THR A 78 -5.617 -0.265 7.011 1.00 1.42 H new ATOM 602 N ASN A 79 -2.678 2.183 9.517 1.00 71.43 N ATOM 603 CA ASN A 79 -2.572 3.620 9.744 1.00 33.04 C ATOM 604 C ASN A 79 -1.312 4.182 9.094 1.00 50.22 C ATOM 605 O ASN A 79 -1.323 5.285 8.544 1.00 21.41 O ATOM 606 CB ASN A 79 -2.562 3.920 11.246 1.00 72.04 C ATOM 607 CG ASN A 79 -3.069 5.315 11.559 1.00 62.41 C ATOM 608 OD1 ASN A 79 -2.738 6.277 10.867 1.00 72.22 O ATOM 609 ND2 ASN A 79 -3.875 5.429 12.609 1.00 43.13 N ATOM 0 H ASN A 79 -2.360 1.608 10.297 1.00 71.43 H new ATOM 0 HA ASN A 79 -3.439 4.100 9.289 1.00 33.04 H new ATOM 0 HB2 ASN A 79 -3.180 3.187 11.765 1.00 72.04 H new ATOM 0 HB3 ASN A 79 -1.547 3.810 11.629 1.00 72.04 H new ATOM 0 HD21 ASN A 79 -4.246 6.342 12.870 1.00 43.13 H new ATOM 0 HD22 ASN A 79 -4.123 4.603 13.154 1.00 43.13 H new ATOM 616 N THR A 80 -0.226 3.417 9.160 1.00 53.34 N ATOM 617 CA THR A 80 1.042 3.839 8.578 1.00 32.11 C ATOM 618 C THR A 80 0.871 4.233 7.115 1.00 70.53 C ATOM 619 O THR A 80 1.205 5.350 6.719 1.00 64.32 O ATOM 620 CB THR A 80 2.103 2.727 8.678 1.00 31.11 C ATOM 621 OG1 THR A 80 1.803 1.863 9.780 1.00 61.43 O ATOM 622 CG2 THR A 80 3.493 3.321 8.856 1.00 74.42 C ATOM 0 H THR A 80 -0.200 2.502 9.611 1.00 53.34 H new ATOM 0 HA THR A 80 1.379 4.705 9.148 1.00 32.11 H new ATOM 0 HB THR A 80 2.086 2.153 7.752 1.00 31.11 H new ATOM 0 HG1 THR A 80 2.636 1.593 10.220 1.00 61.43 H new ATOM 0 HG21 THR A 80 4.226 2.517 8.924 1.00 74.42 H new ATOM 0 HG22 THR A 80 3.729 3.956 8.002 1.00 74.42 H new ATOM 0 HG23 THR A 80 3.520 3.916 9.769 1.00 74.42 H new ATOM 630 N VAL A 81 0.349 3.309 6.315 1.00 22.21 N ATOM 631 CA VAL A 81 0.133 3.560 4.895 1.00 64.43 C ATOM 632 C VAL A 81 -0.644 4.854 4.678 1.00 3.21 C ATOM 633 O VAL A 81 -0.164 5.775 4.016 1.00 42.30 O ATOM 634 CB VAL A 81 -0.629 2.398 4.229 1.00 54.51 C ATOM 635 CG1 VAL A 81 -0.744 2.625 2.730 1.00 43.12 C ATOM 636 CG2 VAL A 81 0.054 1.073 4.526 1.00 0.22 C ATOM 0 H VAL A 81 0.068 2.379 6.626 1.00 22.21 H new ATOM 0 HA VAL A 81 1.117 3.649 4.436 1.00 64.43 H new ATOM 0 HB VAL A 81 -1.636 2.361 4.645 1.00 54.51 H new ATOM 0 HG11 VAL A 81 -1.285 1.794 2.277 1.00 43.12 H new ATOM 0 HG12 VAL A 81 -1.283 3.554 2.543 1.00 43.12 H new ATOM 0 HG13 VAL A 81 0.253 2.690 2.294 1.00 43.12 H new ATOM 0 HG21 VAL A 81 -0.498 0.264 4.048 1.00 0.22 H new ATOM 0 HG22 VAL A 81 1.073 1.095 4.140 1.00 0.22 H new ATOM 0 HG23 VAL A 81 0.077 0.909 5.603 1.00 0.22 H new ATOM 646 N LEU A 82 -1.845 4.917 5.241 1.00 51.43 N ATOM 647 CA LEU A 82 -2.689 6.101 5.110 1.00 23.43 C ATOM 648 C LEU A 82 -1.929 7.360 5.514 1.00 62.51 C ATOM 649 O LEU A 82 -1.936 8.358 4.795 1.00 10.13 O ATOM 650 CB LEU A 82 -3.946 5.952 5.970 1.00 22.14 C ATOM 651 CG LEU A 82 -4.853 4.768 5.635 1.00 65.44 C ATOM 652 CD1 LEU A 82 -5.626 4.323 6.866 1.00 21.34 C ATOM 653 CD2 LEU A 82 -5.805 5.129 4.505 1.00 32.14 C ATOM 0 H LEU A 82 -2.257 4.164 5.792 1.00 51.43 H new ATOM 0 HA LEU A 82 -2.980 6.196 4.064 1.00 23.43 H new ATOM 0 HB2 LEU A 82 -3.640 5.866 7.013 1.00 22.14 H new ATOM 0 HB3 LEU A 82 -4.531 6.868 5.884 1.00 22.14 H new ATOM 0 HG LEU A 82 -4.228 3.938 5.305 1.00 65.44 H new ATOM 0 HD11 LEU A 82 -6.266 3.479 6.608 1.00 21.34 H new ATOM 0 HD12 LEU A 82 -4.926 4.023 7.646 1.00 21.34 H new ATOM 0 HD13 LEU A 82 -6.240 5.148 7.228 1.00 21.34 H new ATOM 0 HD21 LEU A 82 -6.443 4.274 4.280 1.00 32.14 H new ATOM 0 HD22 LEU A 82 -6.424 5.974 4.806 1.00 32.14 H new ATOM 0 HD23 LEU A 82 -5.231 5.397 3.618 1.00 32.14 H new ATOM 665 N GLY A 83 -1.271 7.304 6.668 1.00 23.35 N ATOM 666 CA GLY A 83 -0.513 8.445 7.146 1.00 32.24 C ATOM 667 C GLY A 83 0.459 8.970 6.108 1.00 3.52 C ATOM 668 O GLY A 83 0.489 10.169 5.828 1.00 34.24 O ATOM 0 H GLY A 83 -1.250 6.488 7.280 1.00 23.35 H new ATOM 0 HA2 GLY A 83 -1.201 9.241 7.431 1.00 32.24 H new ATOM 0 HA3 GLY A 83 0.036 8.162 8.044 1.00 32.24 H new ATOM 672 N GLU A 84 1.257 8.073 5.539 1.00 23.22 N ATOM 673 CA GLU A 84 2.237 8.456 4.529 1.00 25.32 C ATOM 674 C GLU A 84 1.582 9.265 3.414 1.00 14.33 C ATOM 675 O GLU A 84 2.144 10.250 2.933 1.00 1.31 O ATOM 676 CB GLU A 84 2.910 7.212 3.944 1.00 62.20 C ATOM 677 CG GLU A 84 3.670 6.390 4.971 1.00 4.23 C ATOM 678 CD GLU A 84 5.042 6.962 5.277 1.00 75.41 C ATOM 679 OE1 GLU A 84 5.421 6.987 6.466 1.00 10.43 O ATOM 680 OE2 GLU A 84 5.734 7.384 4.327 1.00 62.02 O ATOM 0 H GLU A 84 1.245 7.077 5.759 1.00 23.22 H new ATOM 0 HA GLU A 84 2.992 9.078 5.009 1.00 25.32 H new ATOM 0 HB2 GLU A 84 2.151 6.584 3.478 1.00 62.20 H new ATOM 0 HB3 GLU A 84 3.598 7.518 3.156 1.00 62.20 H new ATOM 0 HG2 GLU A 84 3.089 6.338 5.892 1.00 4.23 H new ATOM 0 HG3 GLU A 84 3.779 5.369 4.605 1.00 4.23 H new ATOM 688 N LEU A 85 0.390 8.843 3.006 1.00 35.34 N ATOM 689 CA LEU A 85 -0.344 9.527 1.947 1.00 24.10 C ATOM 690 C LEU A 85 -0.944 10.834 2.458 1.00 64.44 C ATOM 691 O LEU A 85 -1.089 11.797 1.705 1.00 75.12 O ATOM 692 CB LEU A 85 -1.450 8.623 1.401 1.00 50.43 C ATOM 693 CG LEU A 85 -1.021 7.219 0.974 1.00 21.24 C ATOM 694 CD1 LEU A 85 -2.238 6.344 0.717 1.00 4.15 C ATOM 695 CD2 LEU A 85 -0.138 7.284 -0.262 1.00 61.23 C ATOM 0 H LEU A 85 -0.089 8.030 3.393 1.00 35.34 H new ATOM 0 HA LEU A 85 0.356 9.759 1.144 1.00 24.10 H new ATOM 0 HB2 LEU A 85 -2.224 8.529 2.163 1.00 50.43 H new ATOM 0 HB3 LEU A 85 -1.906 9.118 0.544 1.00 50.43 H new ATOM 0 HG LEU A 85 -0.444 6.774 1.785 1.00 21.24 H new ATOM 0 HD11 LEU A 85 -1.913 5.349 0.414 1.00 4.15 H new ATOM 0 HD12 LEU A 85 -2.832 6.270 1.628 1.00 4.15 H new ATOM 0 HD13 LEU A 85 -2.842 6.785 -0.076 1.00 4.15 H new ATOM 0 HD21 LEU A 85 0.158 6.276 -0.551 1.00 61.23 H new ATOM 0 HD22 LEU A 85 -0.690 7.749 -1.079 1.00 61.23 H new ATOM 0 HD23 LEU A 85 0.752 7.874 -0.043 1.00 61.23 H new ATOM 707 N VAL A 86 -1.288 10.859 3.741 1.00 24.12 N ATOM 708 CA VAL A 86 -1.869 12.049 4.353 1.00 63.40 C ATOM 709 C VAL A 86 -0.847 13.175 4.443 1.00 4.45 C ATOM 710 O VAL A 86 -1.201 14.354 4.420 1.00 64.33 O ATOM 711 CB VAL A 86 -2.410 11.747 5.762 1.00 34.24 C ATOM 712 CG1 VAL A 86 -2.978 13.007 6.398 1.00 62.41 C ATOM 713 CG2 VAL A 86 -3.462 10.648 5.706 1.00 40.44 C ATOM 0 H VAL A 86 -1.175 10.070 4.377 1.00 24.12 H new ATOM 0 HA VAL A 86 -2.695 12.363 3.714 1.00 63.40 H new ATOM 0 HB VAL A 86 -1.584 11.397 6.381 1.00 34.24 H new ATOM 0 HG11 VAL A 86 -3.356 12.774 7.394 1.00 62.41 H new ATOM 0 HG12 VAL A 86 -2.194 13.761 6.475 1.00 62.41 H new ATOM 0 HG13 VAL A 86 -3.791 13.391 5.782 1.00 62.41 H new ATOM 0 HG21 VAL A 86 -3.833 10.448 6.711 1.00 40.44 H new ATOM 0 HG22 VAL A 86 -4.288 10.967 5.071 1.00 40.44 H new ATOM 0 HG23 VAL A 86 -3.019 9.741 5.296 1.00 40.44 H new