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+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ -166:sc= -0.0493 (180deg=-0.286) 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= -0.0428 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 X(o=0,f=-0.0045) USER MOD Single : A 71 LYS NZ :NH3+ 134:sc= -0.289 (180deg=-1.75!) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 78 THR OG1 : rot 180:sc= 0.00425 USER MOD Single : A 79 ASN : amide:sc= -0.0785 X(o=-0.079,f=-0.48) USER MOD Single : A 80 THR OG1 : rot 125:sc= 0.376 USER MOD ----------------------------------------------------------------- ATOM 151 N LYS A 51 -2.061 -5.046 -1.168 1.00 3.22 N ATOM 152 CA LYS A 51 -1.821 -3.865 -0.347 1.00 42.31 C ATOM 153 C LYS A 51 -1.763 -2.607 -1.208 1.00 1.22 C ATOM 154 O LYS A 51 -2.292 -1.560 -0.832 1.00 62.50 O ATOM 155 CB LYS A 51 -0.516 -4.020 0.437 1.00 44.42 C ATOM 156 CG LYS A 51 -0.637 -4.931 1.646 1.00 42.21 C ATOM 157 CD LYS A 51 -0.972 -4.147 2.904 1.00 52.24 C ATOM 158 CE LYS A 51 -2.467 -3.891 3.019 1.00 51.23 C ATOM 159 NZ LYS A 51 -2.864 -3.539 4.410 1.00 30.12 N ATOM 0 HA LYS A 51 -2.649 -3.766 0.355 1.00 42.31 H new ATOM 0 HB2 LYS A 51 0.253 -4.413 -0.228 1.00 44.42 H new ATOM 0 HB3 LYS A 51 -0.181 -3.036 0.766 1.00 44.42 H new ATOM 0 HG2 LYS A 51 -1.411 -5.677 1.464 1.00 42.21 H new ATOM 0 HG3 LYS A 51 0.299 -5.471 1.791 1.00 42.21 H new ATOM 0 HD2 LYS A 51 -0.628 -4.697 3.780 1.00 52.24 H new ATOM 0 HD3 LYS A 51 -0.439 -3.196 2.895 1.00 52.24 H new ATOM 0 HE2 LYS A 51 -2.750 -3.082 2.345 1.00 51.23 H new ATOM 0 HE3 LYS A 51 -3.013 -4.778 2.699 1.00 51.23 H new ATOM 0 HZ1 LYS A 51 -3.890 -3.372 4.447 1.00 30.12 H new ATOM 0 HZ2 LYS A 51 -2.617 -4.321 5.050 1.00 30.12 H new ATOM 0 HZ3 LYS A 51 -2.362 -2.678 4.707 1.00 30.12 H new ATOM 173 N VAL A 52 -1.118 -2.716 -2.365 1.00 74.13 N ATOM 174 CA VAL A 52 -0.994 -1.588 -3.281 1.00 30.14 C ATOM 175 C VAL A 52 -2.217 -1.476 -4.184 1.00 10.22 C ATOM 176 O VAL A 52 -2.781 -0.394 -4.351 1.00 31.32 O ATOM 177 CB VAL A 52 0.267 -1.712 -4.156 1.00 3.01 C ATOM 178 CG1 VAL A 52 0.368 -0.538 -5.117 1.00 54.34 C ATOM 179 CG2 VAL A 52 1.512 -1.807 -3.286 1.00 74.30 C ATOM 0 H VAL A 52 -0.673 -3.574 -2.690 1.00 74.13 H new ATOM 0 HA VAL A 52 -0.915 -0.690 -2.668 1.00 30.14 H new ATOM 0 HB VAL A 52 0.191 -2.627 -4.744 1.00 3.01 H new ATOM 0 HG11 VAL A 52 1.265 -0.643 -5.727 1.00 54.34 H new ATOM 0 HG12 VAL A 52 -0.510 -0.520 -5.763 1.00 54.34 H new ATOM 0 HG13 VAL A 52 0.421 0.392 -4.551 1.00 54.34 H new ATOM 0 HG21 VAL A 52 2.394 -1.894 -3.921 1.00 74.30 H new ATOM 0 HG22 VAL A 52 1.595 -0.911 -2.671 1.00 74.30 H new ATOM 0 HG23 VAL A 52 1.440 -2.684 -2.643 1.00 74.30 H new ATOM 189 N ASP A 53 -2.622 -2.600 -4.764 1.00 32.11 N ATOM 190 CA ASP A 53 -3.780 -2.629 -5.650 1.00 33.12 C ATOM 191 C ASP A 53 -4.992 -1.988 -4.981 1.00 33.22 C ATOM 192 O ASP A 53 -5.856 -1.421 -5.650 1.00 10.41 O ATOM 193 CB ASP A 53 -4.106 -4.068 -6.052 1.00 22.42 C ATOM 194 CG ASP A 53 -5.153 -4.141 -7.146 1.00 30.34 C ATOM 195 OD1 ASP A 53 -6.301 -3.715 -6.898 1.00 43.11 O ATOM 196 OD2 ASP A 53 -4.825 -4.624 -8.249 1.00 42.14 O ATOM 0 H ASP A 53 -2.166 -3.503 -4.637 1.00 32.11 H new ATOM 0 HA ASP A 53 -3.536 -2.057 -6.545 1.00 33.12 H new ATOM 0 HB2 ASP A 53 -3.196 -4.562 -6.391 1.00 22.42 H new ATOM 0 HB3 ASP A 53 -4.459 -4.615 -5.178 1.00 22.42 H new ATOM 202 N PHE A 54 -5.050 -2.084 -3.657 1.00 14.14 N ATOM 203 CA PHE A 54 -6.158 -1.515 -2.897 1.00 23.51 C ATOM 204 C PHE A 54 -6.198 0.002 -3.047 1.00 41.53 C ATOM 205 O PHE A 54 -7.067 0.547 -3.728 1.00 13.42 O ATOM 206 CB PHE A 54 -6.035 -1.890 -1.418 1.00 42.43 C ATOM 207 CG PHE A 54 -7.130 -1.320 -0.563 1.00 3.43 C ATOM 208 CD1 PHE A 54 -8.339 -1.982 -0.430 1.00 33.01 C ATOM 209 CD2 PHE A 54 -6.949 -0.121 0.108 1.00 15.24 C ATOM 210 CE1 PHE A 54 -9.349 -1.460 0.357 1.00 21.40 C ATOM 211 CE2 PHE A 54 -7.955 0.405 0.897 1.00 51.50 C ATOM 212 CZ PHE A 54 -9.157 -0.264 1.020 1.00 23.55 C ATOM 0 H PHE A 54 -4.343 -2.550 -3.088 1.00 14.14 H new ATOM 0 HA PHE A 54 -7.087 -1.926 -3.293 1.00 23.51 H new ATOM 0 HB2 PHE A 54 -6.040 -2.976 -1.325 1.00 42.43 H new ATOM 0 HB3 PHE A 54 -5.073 -1.542 -1.042 1.00 42.43 H new ATOM 0 HD1 PHE A 54 -8.495 -2.917 -0.947 1.00 33.01 H new ATOM 0 HD2 PHE A 54 -6.012 0.408 0.014 1.00 15.24 H new ATOM 0 HE1 PHE A 54 -10.287 -1.987 0.453 1.00 21.40 H new ATOM 0 HE2 PHE A 54 -7.801 1.339 1.417 1.00 51.50 H new ATOM 0 HZ PHE A 54 -9.945 0.147 1.633 1.00 23.55 H new ATOM 222 N PHE A 55 -5.251 0.680 -2.407 1.00 21.24 N ATOM 223 CA PHE A 55 -5.178 2.135 -2.467 1.00 70.00 C ATOM 224 C PHE A 55 -5.120 2.617 -3.914 1.00 11.04 C ATOM 225 O PHE A 55 -5.511 3.743 -4.220 1.00 14.41 O ATOM 226 CB PHE A 55 -3.953 2.638 -1.701 1.00 22.34 C ATOM 227 CG PHE A 55 -4.161 2.703 -0.215 1.00 2.44 C ATOM 228 CD1 PHE A 55 -4.719 3.828 0.371 1.00 33.01 C ATOM 229 CD2 PHE A 55 -3.797 1.641 0.597 1.00 71.32 C ATOM 230 CE1 PHE A 55 -4.912 3.892 1.738 1.00 34.43 C ATOM 231 CE2 PHE A 55 -3.988 1.698 1.964 1.00 11.44 C ATOM 232 CZ PHE A 55 -4.545 2.826 2.536 1.00 73.30 C ATOM 0 H PHE A 55 -4.523 0.245 -1.840 1.00 21.24 H new ATOM 0 HA PHE A 55 -6.078 2.538 -2.003 1.00 70.00 H new ATOM 0 HB2 PHE A 55 -3.108 1.984 -1.913 1.00 22.34 H new ATOM 0 HB3 PHE A 55 -3.688 3.630 -2.067 1.00 22.34 H new ATOM 0 HD1 PHE A 55 -5.007 4.665 -0.248 1.00 33.01 H new ATOM 0 HD2 PHE A 55 -3.359 0.758 0.156 1.00 71.32 H new ATOM 0 HE1 PHE A 55 -5.349 4.774 2.182 1.00 34.43 H new ATOM 0 HE2 PHE A 55 -3.702 0.862 2.585 1.00 11.44 H new ATOM 0 HZ PHE A 55 -4.693 2.874 3.605 1.00 73.30 H new ATOM 242 N ARG A 56 -4.629 1.756 -4.799 1.00 25.03 N ATOM 243 CA ARG A 56 -4.517 2.094 -6.213 1.00 32.44 C ATOM 244 C ARG A 56 -5.886 2.419 -6.803 1.00 40.12 C ATOM 245 O ARG A 56 -5.995 3.182 -7.763 1.00 43.32 O ATOM 246 CB ARG A 56 -3.878 0.939 -6.986 1.00 23.13 C ATOM 247 CG ARG A 56 -2.360 0.916 -6.901 1.00 73.23 C ATOM 248 CD ARG A 56 -1.723 1.440 -8.179 1.00 12.34 C ATOM 249 NE ARG A 56 -2.121 0.662 -9.348 1.00 72.14 N ATOM 250 CZ ARG A 56 -1.595 -0.517 -9.660 1.00 60.32 C ATOM 251 NH1 ARG A 56 -0.655 -1.051 -8.893 1.00 21.23 N ATOM 252 NH2 ARG A 56 -2.010 -1.165 -10.741 1.00 65.24 N ATOM 0 H ARG A 56 -4.302 0.819 -4.562 1.00 25.03 H new ATOM 0 HA ARG A 56 -3.883 2.976 -6.302 1.00 32.44 H new ATOM 0 HB2 ARG A 56 -4.269 -0.004 -6.603 1.00 23.13 H new ATOM 0 HB3 ARG A 56 -4.174 1.006 -8.033 1.00 23.13 H new ATOM 0 HG2 ARG A 56 -2.033 1.521 -6.055 1.00 73.23 H new ATOM 0 HG3 ARG A 56 -2.020 -0.103 -6.715 1.00 73.23 H new ATOM 0 HD2 ARG A 56 -2.006 2.483 -8.324 1.00 12.34 H new ATOM 0 HD3 ARG A 56 -0.638 1.415 -8.080 1.00 12.34 H new ATOM 0 HE ARG A 56 -2.843 1.045 -9.959 1.00 72.14 H new ATOM 0 HH11 ARG A 56 -0.334 -0.556 -8.061 1.00 21.23 H new ATOM 0 HH12 ARG A 56 -0.253 -1.957 -9.135 1.00 21.23 H new ATOM 0 HH21 ARG A 56 -2.734 -0.758 -11.333 1.00 65.24 H new ATOM 0 HH22 ARG A 56 -1.605 -2.070 -10.980 1.00 65.24 H new ATOM 266 N LYS A 57 -6.929 1.835 -6.223 1.00 61.44 N ATOM 267 CA LYS A 57 -8.291 2.062 -6.691 1.00 33.25 C ATOM 268 C LYS A 57 -8.946 3.207 -5.924 1.00 25.33 C ATOM 269 O LYS A 57 -9.898 3.824 -6.402 1.00 73.53 O ATOM 270 CB LYS A 57 -9.125 0.788 -6.535 1.00 62.21 C ATOM 271 CG LYS A 57 -9.726 0.619 -5.150 1.00 43.34 C ATOM 272 CD LYS A 57 -9.747 -0.839 -4.725 1.00 62.44 C ATOM 273 CE LYS A 57 -10.609 -1.679 -5.656 1.00 43.31 C ATOM 274 NZ LYS A 57 -12.008 -1.174 -5.721 1.00 73.42 N ATOM 0 H LYS A 57 -6.857 1.201 -5.428 1.00 61.44 H new ATOM 0 HA LYS A 57 -8.246 2.333 -7.746 1.00 33.25 H new ATOM 0 HB2 LYS A 57 -9.928 0.797 -7.272 1.00 62.21 H new ATOM 0 HB3 LYS A 57 -8.498 -0.076 -6.758 1.00 62.21 H new ATOM 0 HG2 LYS A 57 -9.151 1.201 -4.430 1.00 43.34 H new ATOM 0 HG3 LYS A 57 -10.741 1.016 -5.142 1.00 43.34 H new ATOM 0 HD2 LYS A 57 -8.730 -1.231 -4.716 1.00 62.44 H new ATOM 0 HD3 LYS A 57 -10.127 -0.917 -3.706 1.00 62.44 H new ATOM 0 HE2 LYS A 57 -10.174 -1.675 -6.656 1.00 43.31 H new ATOM 0 HE3 LYS A 57 -10.612 -2.714 -5.314 1.00 43.31 H new ATOM 0 HZ1 LYS A 57 -12.616 -1.892 -6.165 1.00 73.42 H new ATOM 0 HZ2 LYS A 57 -12.351 -0.977 -4.759 1.00 73.42 H new ATOM 0 HZ3 LYS A 57 -12.036 -0.300 -6.285 1.00 73.42 H new ATOM 288 N LEU A 58 -8.428 3.487 -4.733 1.00 20.22 N ATOM 289 CA LEU A 58 -8.961 4.559 -3.900 1.00 51.40 C ATOM 290 C LEU A 58 -8.843 5.907 -4.606 1.00 21.54 C ATOM 291 O LEU A 58 -9.551 6.857 -4.274 1.00 62.43 O ATOM 292 CB LEU A 58 -8.224 4.606 -2.560 1.00 60.04 C ATOM 293 CG LEU A 58 -8.846 3.795 -1.423 1.00 70.55 C ATOM 294 CD1 LEU A 58 -10.196 4.374 -1.031 1.00 32.12 C ATOM 295 CD2 LEU A 58 -8.987 2.334 -1.826 1.00 31.20 C ATOM 0 H LEU A 58 -7.640 2.987 -4.323 1.00 20.22 H new ATOM 0 HA LEU A 58 -10.016 4.355 -3.720 1.00 51.40 H new ATOM 0 HB2 LEU A 58 -7.205 4.253 -2.716 1.00 60.04 H new ATOM 0 HB3 LEU A 58 -8.155 5.646 -2.242 1.00 60.04 H new ATOM 0 HG LEU A 58 -8.185 3.851 -0.558 1.00 70.55 H new ATOM 0 HD11 LEU A 58 -10.624 3.784 -0.220 1.00 32.12 H new ATOM 0 HD12 LEU A 58 -10.068 5.405 -0.701 1.00 32.12 H new ATOM 0 HD13 LEU A 58 -10.866 4.349 -1.890 1.00 32.12 H new ATOM 0 HD21 LEU A 58 -9.431 1.771 -1.005 1.00 31.20 H new ATOM 0 HD22 LEU A 58 -9.627 2.259 -2.705 1.00 31.20 H new ATOM 0 HD23 LEU A 58 -8.004 1.924 -2.057 1.00 31.20 H new ATOM 307 N GLY A 59 -7.944 5.981 -5.582 1.00 62.54 N ATOM 308 CA GLY A 59 -7.751 7.215 -6.321 1.00 62.30 C ATOM 309 C GLY A 59 -6.370 7.805 -6.113 1.00 72.02 C ATOM 310 O GLY A 59 -6.153 8.993 -6.351 1.00 13.41 O ATOM 0 H GLY A 59 -7.346 5.208 -5.874 1.00 62.54 H new ATOM 0 HA2 GLY A 59 -7.906 7.027 -7.383 1.00 62.30 H new ATOM 0 HA3 GLY A 59 -8.503 7.941 -6.013 1.00 62.30 H new ATOM 314 N TYR A 60 -5.435 6.974 -5.667 1.00 4.31 N ATOM 315 CA TYR A 60 -4.069 7.422 -5.423 1.00 24.22 C ATOM 316 C TYR A 60 -3.183 7.154 -6.636 1.00 2.51 C ATOM 317 O TYR A 60 -3.648 6.654 -7.660 1.00 42.41 O ATOM 318 CB TYR A 60 -3.492 6.720 -4.192 1.00 10.41 C ATOM 319 CG TYR A 60 -3.956 7.317 -2.882 1.00 44.23 C ATOM 320 CD1 TYR A 60 -3.470 8.544 -2.445 1.00 32.41 C ATOM 321 CD2 TYR A 60 -4.878 6.655 -2.082 1.00 22.32 C ATOM 322 CE1 TYR A 60 -3.890 9.093 -1.249 1.00 33.42 C ATOM 323 CE2 TYR A 60 -5.305 7.197 -0.885 1.00 64.20 C ATOM 324 CZ TYR A 60 -4.808 8.416 -0.473 1.00 22.33 C ATOM 325 OH TYR A 60 -5.229 8.958 0.720 1.00 53.35 O ATOM 0 H TYR A 60 -5.598 5.987 -5.467 1.00 4.31 H new ATOM 0 HA TYR A 60 -4.093 8.497 -5.243 1.00 24.22 H new ATOM 0 HB2 TYR A 60 -3.771 5.667 -4.221 1.00 10.41 H new ATOM 0 HB3 TYR A 60 -2.404 6.763 -4.236 1.00 10.41 H new ATOM 0 HD1 TYR A 60 -2.752 9.077 -3.051 1.00 32.41 H new ATOM 0 HD2 TYR A 60 -5.268 5.700 -2.401 1.00 22.32 H new ATOM 0 HE1 TYR A 60 -3.502 10.047 -0.923 1.00 33.42 H new ATOM 0 HE2 TYR A 60 -6.024 6.669 -0.275 1.00 64.20 H new ATOM 0 HH TYR A 60 -5.876 8.356 1.143 1.00 53.35 H new ATOM 335 N SER A 61 -1.903 7.491 -6.512 1.00 0.24 N ATOM 336 CA SER A 61 -0.951 7.291 -7.598 1.00 1.12 C ATOM 337 C SER A 61 -0.088 6.059 -7.343 1.00 45.24 C ATOM 338 O SER A 61 0.378 5.834 -6.227 1.00 23.05 O ATOM 339 CB SER A 61 -0.062 8.526 -7.760 1.00 15.04 C ATOM 340 OG SER A 61 0.299 8.720 -9.116 1.00 25.21 O ATOM 0 H SER A 61 -1.502 7.904 -5.670 1.00 0.24 H new ATOM 0 HA SER A 61 -1.514 7.135 -8.518 1.00 1.12 H new ATOM 0 HB2 SER A 61 -0.587 9.407 -7.391 1.00 15.04 H new ATOM 0 HB3 SER A 61 0.837 8.413 -7.154 1.00 15.04 H new ATOM 0 HG SER A 61 0.865 9.516 -9.193 1.00 25.21 H new ATOM 346 N SER A 62 0.121 5.265 -8.388 1.00 64.24 N ATOM 347 CA SER A 62 0.925 4.053 -8.279 1.00 4.12 C ATOM 348 C SER A 62 2.307 4.367 -7.712 1.00 53.23 C ATOM 349 O SER A 62 2.829 3.630 -6.876 1.00 42.13 O ATOM 350 CB SER A 62 1.063 3.382 -9.647 1.00 22.34 C ATOM 351 OG SER A 62 1.330 1.997 -9.510 1.00 65.22 O ATOM 0 H SER A 62 -0.255 5.439 -9.320 1.00 64.24 H new ATOM 0 HA SER A 62 0.418 3.370 -7.597 1.00 4.12 H new ATOM 0 HB2 SER A 62 0.146 3.524 -10.220 1.00 22.34 H new ATOM 0 HB3 SER A 62 1.867 3.857 -10.209 1.00 22.34 H new ATOM 0 HG SER A 62 1.412 1.590 -10.398 1.00 65.22 H new ATOM 357 N SER A 63 2.893 5.467 -8.174 1.00 52.14 N ATOM 358 CA SER A 63 4.215 5.878 -7.718 1.00 3.14 C ATOM 359 C SER A 63 4.188 6.249 -6.238 1.00 20.52 C ATOM 360 O SER A 63 5.203 6.164 -5.548 1.00 21.34 O ATOM 361 CB SER A 63 4.717 7.064 -8.543 1.00 2.51 C ATOM 362 OG SER A 63 5.897 7.614 -7.981 1.00 73.34 O ATOM 0 H SER A 63 2.473 6.090 -8.864 1.00 52.14 H new ATOM 0 HA SER A 63 4.896 5.037 -7.852 1.00 3.14 H new ATOM 0 HB2 SER A 63 4.913 6.742 -9.566 1.00 2.51 H new ATOM 0 HB3 SER A 63 3.943 7.830 -8.593 1.00 2.51 H new ATOM 0 HG SER A 63 6.198 8.369 -8.528 1.00 73.34 H new ATOM 368 N GLU A 64 3.018 6.660 -5.759 1.00 21.45 N ATOM 369 CA GLU A 64 2.858 7.044 -4.361 1.00 65.00 C ATOM 370 C GLU A 64 2.749 5.812 -3.467 1.00 52.20 C ATOM 371 O GLU A 64 3.512 5.654 -2.514 1.00 1.43 O ATOM 372 CB GLU A 64 1.619 7.924 -4.190 1.00 13.24 C ATOM 373 CG GLU A 64 1.725 9.268 -4.891 1.00 14.04 C ATOM 374 CD GLU A 64 2.201 10.372 -3.967 1.00 11.12 C ATOM 375 OE1 GLU A 64 1.457 11.360 -3.791 1.00 42.03 O ATOM 376 OE2 GLU A 64 3.317 10.249 -3.420 1.00 35.33 O ATOM 0 H GLU A 64 2.168 6.736 -6.318 1.00 21.45 H new ATOM 0 HA GLU A 64 3.740 7.610 -4.063 1.00 65.00 H new ATOM 0 HB2 GLU A 64 0.749 7.391 -4.574 1.00 13.24 H new ATOM 0 HB3 GLU A 64 1.446 8.091 -3.127 1.00 13.24 H new ATOM 0 HG2 GLU A 64 2.413 9.182 -5.732 1.00 14.04 H new ATOM 0 HG3 GLU A 64 0.752 9.537 -5.301 1.00 14.04 H new ATOM 384 N ILE A 65 1.794 4.943 -3.782 1.00 2.22 N ATOM 385 CA ILE A 65 1.585 3.726 -3.008 1.00 72.21 C ATOM 386 C ILE A 65 2.795 2.803 -3.097 1.00 62.43 C ATOM 387 O ILE A 65 3.336 2.370 -2.079 1.00 43.21 O ATOM 388 CB ILE A 65 0.335 2.963 -3.486 1.00 61.01 C ATOM 389 CG1 ILE A 65 -0.907 3.848 -3.363 1.00 72.34 C ATOM 390 CG2 ILE A 65 0.160 1.680 -2.687 1.00 14.31 C ATOM 391 CD1 ILE A 65 -2.052 3.408 -4.249 1.00 31.22 C ATOM 0 H ILE A 65 1.153 5.059 -4.567 1.00 2.22 H new ATOM 0 HA ILE A 65 1.440 4.032 -1.972 1.00 72.21 H new ATOM 0 HB ILE A 65 0.467 2.699 -4.535 1.00 61.01 H new ATOM 0 HG12 ILE A 65 -1.241 3.850 -2.325 1.00 72.34 H new ATOM 0 HG13 ILE A 65 -0.638 4.874 -3.613 1.00 72.34 H new ATOM 0 HG21 ILE A 65 -0.727 1.152 -3.036 1.00 14.31 H new ATOM 0 HG22 ILE A 65 1.036 1.046 -2.821 1.00 14.31 H new ATOM 0 HG23 ILE A 65 0.046 1.922 -1.630 1.00 14.31 H new ATOM 0 HD11 ILE A 65 -2.899 4.080 -4.110 1.00 31.22 H new ATOM 0 HD12 ILE A 65 -1.736 3.433 -5.292 1.00 31.22 H new ATOM 0 HD13 ILE A 65 -2.348 2.393 -3.984 1.00 31.22 H new ATOM 403 N HIS A 66 3.217 2.505 -4.322 1.00 51.34 N ATOM 404 CA HIS A 66 4.366 1.635 -4.545 1.00 71.02 C ATOM 405 C HIS A 66 5.594 2.156 -3.805 1.00 41.42 C ATOM 406 O HIS A 66 6.462 1.383 -3.400 1.00 73.23 O ATOM 407 CB HIS A 66 4.666 1.524 -6.040 1.00 70.13 C ATOM 408 CG HIS A 66 5.412 0.279 -6.411 1.00 12.03 C ATOM 409 ND1 HIS A 66 6.781 0.160 -6.298 1.00 51.32 N ATOM 410 CD2 HIS A 66 4.971 -0.907 -6.893 1.00 2.43 C ATOM 411 CE1 HIS A 66 7.150 -1.044 -6.697 1.00 5.25 C ATOM 412 NE2 HIS A 66 6.071 -1.711 -7.062 1.00 71.30 N ATOM 0 H HIS A 66 2.780 2.853 -5.175 1.00 51.34 H new ATOM 0 HA HIS A 66 4.122 0.646 -4.157 1.00 71.02 H new ATOM 0 HB2 HIS A 66 3.728 1.554 -6.594 1.00 70.13 H new ATOM 0 HB3 HIS A 66 5.247 2.392 -6.351 1.00 70.13 H new ATOM 0 HD2 HIS A 66 3.945 -1.171 -7.105 1.00 2.43 H new ATOM 0 HE1 HIS A 66 8.163 -1.419 -6.721 1.00 5.25 H new ATOM 0 HE2 HIS A 66 6.057 -2.669 -7.413 1.00 71.30 H new ATOM 421 N SER A 67 5.661 3.473 -3.633 1.00 74.30 N ATOM 422 CA SER A 67 6.785 4.098 -2.946 1.00 33.11 C ATOM 423 C SER A 67 6.745 3.794 -1.451 1.00 54.53 C ATOM 424 O SER A 67 7.631 3.127 -0.917 1.00 75.15 O ATOM 425 CB SER A 67 6.770 5.611 -3.171 1.00 51.03 C ATOM 426 OG SER A 67 7.323 6.297 -2.062 1.00 1.32 O ATOM 0 H SER A 67 4.950 4.127 -3.960 1.00 74.30 H new ATOM 0 HA SER A 67 7.706 3.686 -3.358 1.00 33.11 H new ATOM 0 HB2 SER A 67 7.335 5.854 -4.071 1.00 51.03 H new ATOM 0 HB3 SER A 67 5.746 5.947 -3.337 1.00 51.03 H new ATOM 0 HG SER A 67 7.303 7.262 -2.231 1.00 1.32 H new ATOM 432 N VAL A 68 5.709 4.290 -0.781 1.00 4.42 N ATOM 433 CA VAL A 68 5.551 4.072 0.652 1.00 4.42 C ATOM 434 C VAL A 68 5.661 2.592 0.998 1.00 31.32 C ATOM 435 O VAL A 68 6.223 2.224 2.031 1.00 62.14 O ATOM 436 CB VAL A 68 4.198 4.607 1.155 1.00 15.34 C ATOM 437 CG1 VAL A 68 4.173 6.127 1.109 1.00 2.51 C ATOM 438 CG2 VAL A 68 3.057 4.022 0.337 1.00 54.44 C ATOM 0 H VAL A 68 4.967 4.845 -1.208 1.00 4.42 H new ATOM 0 HA VAL A 68 6.355 4.618 1.146 1.00 4.42 H new ATOM 0 HB VAL A 68 4.068 4.297 2.192 1.00 15.34 H new ATOM 0 HG11 VAL A 68 3.209 6.486 1.468 1.00 2.51 H new ATOM 0 HG12 VAL A 68 4.967 6.523 1.742 1.00 2.51 H new ATOM 0 HG13 VAL A 68 4.326 6.463 0.083 1.00 2.51 H new ATOM 0 HG21 VAL A 68 2.108 4.411 0.706 1.00 54.44 H new ATOM 0 HG22 VAL A 68 3.180 4.299 -0.710 1.00 54.44 H new ATOM 0 HG23 VAL A 68 3.064 2.936 0.428 1.00 54.44 H new ATOM 448 N LEU A 69 5.120 1.745 0.129 1.00 44.33 N ATOM 449 CA LEU A 69 5.157 0.303 0.341 1.00 24.53 C ATOM 450 C LEU A 69 6.558 -0.249 0.092 1.00 55.12 C ATOM 451 O LEU A 69 6.982 -1.206 0.739 1.00 53.11 O ATOM 452 CB LEU A 69 4.151 -0.394 -0.577 1.00 25.12 C ATOM 453 CG LEU A 69 2.798 -0.737 0.048 1.00 44.15 C ATOM 454 CD1 LEU A 69 2.947 -1.862 1.060 1.00 43.10 C ATOM 455 CD2 LEU A 69 2.185 0.493 0.701 1.00 45.33 C ATOM 0 H LEU A 69 4.650 2.033 -0.730 1.00 44.33 H new ATOM 0 HA LEU A 69 4.889 0.107 1.379 1.00 24.53 H new ATOM 0 HB2 LEU A 69 3.977 0.244 -1.443 1.00 25.12 H new ATOM 0 HB3 LEU A 69 4.603 -1.315 -0.945 1.00 25.12 H new ATOM 0 HG LEU A 69 2.129 -1.075 -0.744 1.00 44.15 H new ATOM 0 HD11 LEU A 69 1.974 -2.092 1.494 1.00 43.10 H new ATOM 0 HD12 LEU A 69 3.342 -2.748 0.563 1.00 43.10 H new ATOM 0 HD13 LEU A 69 3.632 -1.553 1.849 1.00 43.10 H new ATOM 0 HD21 LEU A 69 1.223 0.230 1.140 1.00 45.33 H new ATOM 0 HD22 LEU A 69 2.852 0.861 1.481 1.00 45.33 H new ATOM 0 HD23 LEU A 69 2.041 1.270 -0.050 1.00 45.33 H new ATOM 467 N GLN A 70 7.270 0.363 -0.849 1.00 20.14 N ATOM 468 CA GLN A 70 8.623 -0.066 -1.182 1.00 21.52 C ATOM 469 C GLN A 70 9.587 0.238 -0.040 1.00 64.30 C ATOM 470 O GLN A 70 10.601 -0.440 0.128 1.00 22.31 O ATOM 471 CB GLN A 70 9.098 0.621 -2.463 1.00 70.01 C ATOM 472 CG GLN A 70 10.572 0.399 -2.762 1.00 51.30 C ATOM 473 CD GLN A 70 10.904 -1.059 -3.010 1.00 2.11 C ATOM 474 OE1 GLN A 70 11.706 -1.656 -2.291 1.00 43.31 O ATOM 475 NE2 GLN A 70 10.288 -1.641 -4.032 1.00 35.55 N ATOM 0 H GLN A 70 6.933 1.157 -1.394 1.00 20.14 H new ATOM 0 HA GLN A 70 8.606 -1.144 -1.342 1.00 21.52 H new ATOM 0 HB2 GLN A 70 8.506 0.255 -3.302 1.00 70.01 H new ATOM 0 HB3 GLN A 70 8.909 1.692 -2.383 1.00 70.01 H new ATOM 0 HG2 GLN A 70 10.854 0.986 -3.636 1.00 51.30 H new ATOM 0 HG3 GLN A 70 11.168 0.766 -1.926 1.00 51.30 H new ATOM 0 HE21 GLN A 70 9.631 -1.108 -4.602 1.00 35.55 H new ATOM 0 HE22 GLN A 70 10.472 -2.621 -4.247 1.00 35.55 H new ATOM 484 N LYS A 71 9.265 1.262 0.743 1.00 64.03 N ATOM 485 CA LYS A 71 10.102 1.657 1.870 1.00 72.31 C ATOM 486 C LYS A 71 9.611 1.014 3.163 1.00 14.22 C ATOM 487 O LYS A 71 10.409 0.622 4.016 1.00 55.22 O ATOM 488 CB LYS A 71 10.111 3.180 2.016 1.00 13.00 C ATOM 489 CG LYS A 71 11.004 3.883 1.008 1.00 31.52 C ATOM 490 CD LYS A 71 11.245 5.333 1.393 1.00 64.44 C ATOM 491 CE LYS A 71 10.140 6.239 0.873 1.00 73.42 C ATOM 492 NZ LYS A 71 8.896 6.116 1.682 1.00 32.03 N ATOM 0 H LYS A 71 8.430 1.834 0.618 1.00 64.03 H new ATOM 0 HA LYS A 71 11.117 1.311 1.676 1.00 72.31 H new ATOM 0 HB2 LYS A 71 9.092 3.553 1.908 1.00 13.00 H new ATOM 0 HB3 LYS A 71 10.440 3.438 3.023 1.00 13.00 H new ATOM 0 HG2 LYS A 71 11.958 3.360 0.939 1.00 31.52 H new ATOM 0 HG3 LYS A 71 10.544 3.839 0.021 1.00 31.52 H new ATOM 0 HD2 LYS A 71 11.305 5.417 2.478 1.00 64.44 H new ATOM 0 HD3 LYS A 71 12.205 5.662 0.994 1.00 64.44 H new ATOM 0 HE2 LYS A 71 10.482 7.274 0.887 1.00 73.42 H new ATOM 0 HE3 LYS A 71 9.924 5.989 -0.166 1.00 73.42 H new ATOM 0 HZ1 LYS A 71 8.525 7.064 1.895 1.00 32.03 H new ATOM 0 HZ2 LYS A 71 8.185 5.579 1.146 1.00 32.03 H new ATOM 0 HZ3 LYS A 71 9.108 5.619 2.571 1.00 32.03 H new ATOM 506 N LEU A 72 8.294 0.908 3.303 1.00 72.05 N ATOM 507 CA LEU A 72 7.696 0.311 4.492 1.00 50.02 C ATOM 508 C LEU A 72 7.860 -1.205 4.481 1.00 73.40 C ATOM 509 O LEU A 72 8.441 -1.784 5.398 1.00 11.11 O ATOM 510 CB LEU A 72 6.213 0.675 4.578 1.00 34.43 C ATOM 511 CG LEU A 72 5.895 2.080 5.091 1.00 72.22 C ATOM 512 CD1 LEU A 72 4.638 2.619 4.426 1.00 73.21 C ATOM 513 CD2 LEU A 72 5.739 2.073 6.604 1.00 34.25 C ATOM 0 H LEU A 72 7.620 1.228 2.608 1.00 72.05 H new ATOM 0 HA LEU A 72 8.212 0.707 5.367 1.00 50.02 H new ATOM 0 HB2 LEU A 72 5.774 0.564 3.586 1.00 34.43 H new ATOM 0 HB3 LEU A 72 5.719 -0.048 5.228 1.00 34.43 H new ATOM 0 HG LEU A 72 6.727 2.736 4.835 1.00 72.22 H new ATOM 0 HD11 LEU A 72 4.427 3.620 4.803 1.00 73.21 H new ATOM 0 HD12 LEU A 72 4.787 2.662 3.347 1.00 73.21 H new ATOM 0 HD13 LEU A 72 3.798 1.962 4.650 1.00 73.21 H new ATOM 0 HD21 LEU A 72 5.513 3.081 6.951 1.00 34.25 H new ATOM 0 HD22 LEU A 72 4.926 1.402 6.883 1.00 34.25 H new ATOM 0 HD23 LEU A 72 6.666 1.730 7.064 1.00 34.25 H new ATOM 525 N GLY A 73 7.345 -1.844 3.435 1.00 55.15 N ATOM 526 CA GLY A 73 7.446 -3.287 3.323 1.00 71.24 C ATOM 527 C GLY A 73 6.210 -3.997 3.840 1.00 63.05 C ATOM 528 O GLY A 73 5.085 -3.619 3.513 1.00 44.55 O ATOM 0 H GLY A 73 6.859 -1.388 2.663 1.00 55.15 H new ATOM 0 HA2 GLY A 73 7.606 -3.557 2.279 1.00 71.24 H new ATOM 0 HA3 GLY A 73 8.318 -3.631 3.879 1.00 71.24 H new ATOM 532 N VAL A 74 6.419 -5.031 4.648 1.00 34.23 N ATOM 533 CA VAL A 74 5.313 -5.796 5.211 1.00 34.52 C ATOM 534 C VAL A 74 4.988 -5.334 6.627 1.00 3.51 C ATOM 535 O VAL A 74 3.887 -5.561 7.127 1.00 2.24 O ATOM 536 CB VAL A 74 5.628 -7.304 5.235 1.00 11.12 C ATOM 537 CG1 VAL A 74 4.411 -8.097 5.686 1.00 73.15 C ATOM 538 CG2 VAL A 74 6.102 -7.770 3.867 1.00 24.42 C ATOM 0 H VAL A 74 7.344 -5.358 4.927 1.00 34.23 H new ATOM 0 HA VAL A 74 4.450 -5.622 4.568 1.00 34.52 H new ATOM 0 HB VAL A 74 6.431 -7.479 5.951 1.00 11.12 H new ATOM 0 HG11 VAL A 74 4.653 -9.160 5.697 1.00 73.15 H new ATOM 0 HG12 VAL A 74 4.122 -7.781 6.688 1.00 73.15 H new ATOM 0 HG13 VAL A 74 3.585 -7.920 4.997 1.00 73.15 H new ATOM 0 HG21 VAL A 74 6.320 -8.837 3.902 1.00 24.42 H new ATOM 0 HG22 VAL A 74 5.322 -7.583 3.129 1.00 24.42 H new ATOM 0 HG23 VAL A 74 7.004 -7.224 3.589 1.00 24.42 H new ATOM 548 N GLN A 75 5.955 -4.683 7.267 1.00 53.11 N ATOM 549 CA GLN A 75 5.771 -4.188 8.626 1.00 5.11 C ATOM 550 C GLN A 75 4.723 -3.081 8.666 1.00 45.44 C ATOM 551 O GLN A 75 4.122 -2.819 9.707 1.00 51.03 O ATOM 552 CB GLN A 75 7.098 -3.671 9.186 1.00 32.34 C ATOM 553 CG GLN A 75 8.192 -4.725 9.229 1.00 62.55 C ATOM 554 CD GLN A 75 9.572 -4.127 9.418 1.00 1.12 C ATOM 555 OE1 GLN A 75 9.825 -3.416 10.392 1.00 73.53 O ATOM 556 NE2 GLN A 75 10.474 -4.411 8.486 1.00 23.54 N ATOM 0 H GLN A 75 6.872 -4.487 6.867 1.00 53.11 H new ATOM 0 HA GLN A 75 5.421 -5.016 9.243 1.00 5.11 H new ATOM 0 HB2 GLN A 75 7.437 -2.832 8.578 1.00 32.34 H new ATOM 0 HB3 GLN A 75 6.933 -3.289 10.193 1.00 32.34 H new ATOM 0 HG2 GLN A 75 7.988 -5.422 10.042 1.00 62.55 H new ATOM 0 HG3 GLN A 75 8.173 -5.300 8.303 1.00 62.55 H new ATOM 0 HE21 GLN A 75 10.221 -5.004 7.696 1.00 23.54 H new ATOM 0 HE22 GLN A 75 11.420 -4.036 8.560 1.00 23.54 H new ATOM 565 N ALA A 76 4.511 -2.433 7.525 1.00 74.24 N ATOM 566 CA ALA A 76 3.534 -1.355 7.429 1.00 61.33 C ATOM 567 C ALA A 76 2.179 -1.792 7.974 1.00 32.13 C ATOM 568 O ALA A 76 1.958 -2.973 8.242 1.00 61.44 O ATOM 569 CB ALA A 76 3.400 -0.892 5.986 1.00 52.23 C ATOM 0 H ALA A 76 5.003 -2.636 6.655 1.00 74.24 H new ATOM 0 HA ALA A 76 3.888 -0.522 8.035 1.00 61.33 H new ATOM 0 HB1 ALA A 76 2.667 -0.087 5.929 1.00 52.23 H new ATOM 0 HB2 ALA A 76 4.364 -0.531 5.629 1.00 52.23 H new ATOM 0 HB3 ALA A 76 3.072 -1.726 5.365 1.00 52.23 H new ATOM 575 N ASP A 77 1.275 -0.832 8.138 1.00 61.31 N ATOM 576 CA ASP A 77 -0.059 -1.118 8.652 1.00 74.23 C ATOM 577 C ASP A 77 -1.106 -0.255 7.955 1.00 14.42 C ATOM 578 O ASP A 77 -0.784 0.776 7.363 1.00 3.03 O ATOM 579 CB ASP A 77 -0.109 -0.883 10.162 1.00 1.41 C ATOM 580 CG ASP A 77 1.198 -1.234 10.846 1.00 34.40 C ATOM 581 OD1 ASP A 77 2.112 -0.384 10.853 1.00 41.42 O ATOM 582 OD2 ASP A 77 1.305 -2.360 11.375 1.00 25.22 O ATOM 0 H ASP A 77 1.442 0.151 7.922 1.00 61.31 H new ATOM 0 HA ASP A 77 -0.283 -2.165 8.448 1.00 74.23 H new ATOM 0 HB2 ASP A 77 -0.348 0.163 10.356 1.00 1.41 H new ATOM 0 HB3 ASP A 77 -0.913 -1.479 10.593 1.00 1.41 H new ATOM 588 N THR A 78 -2.363 -0.682 8.029 1.00 71.34 N ATOM 589 CA THR A 78 -3.457 0.050 7.404 1.00 74.13 C ATOM 590 C THR A 78 -3.445 1.517 7.819 1.00 74.41 C ATOM 591 O THR A 78 -3.872 2.389 7.063 1.00 31.44 O ATOM 592 CB THR A 78 -4.823 -0.563 7.766 1.00 30.53 C ATOM 593 OG1 THR A 78 -4.776 -1.987 7.616 1.00 54.34 O ATOM 594 CG2 THR A 78 -5.924 0.009 6.886 1.00 31.14 C ATOM 0 H THR A 78 -2.648 -1.532 8.516 1.00 71.34 H new ATOM 0 HA THR A 78 -3.309 -0.021 6.326 1.00 74.13 H new ATOM 0 HB THR A 78 -5.044 -0.314 8.804 1.00 30.53 H new ATOM 0 HG1 THR A 78 -5.648 -2.369 7.850 1.00 54.34 H new ATOM 0 HG21 THR A 78 -6.879 -0.439 7.161 1.00 31.14 H new ATOM 0 HG22 THR A 78 -5.977 1.089 7.025 1.00 31.14 H new ATOM 0 HG23 THR A 78 -5.706 -0.212 5.841 1.00 31.14 H new ATOM 602 N ASN A 79 -2.953 1.781 9.025 1.00 52.43 N ATOM 603 CA ASN A 79 -2.886 3.144 9.540 1.00 24.03 C ATOM 604 C ASN A 79 -1.675 3.880 8.975 1.00 40.23 C ATOM 605 O ASN A 79 -1.801 4.972 8.420 1.00 53.34 O ATOM 606 CB ASN A 79 -2.820 3.130 11.069 1.00 50.42 C ATOM 607 CG ASN A 79 -3.713 2.066 11.676 1.00 22.34 C ATOM 608 OD1 ASN A 79 -4.797 1.784 11.166 1.00 32.03 O ATOM 609 ND2 ASN A 79 -3.259 1.469 12.772 1.00 34.55 N ATOM 0 H ASN A 79 -2.595 1.070 9.663 1.00 52.43 H new ATOM 0 HA ASN A 79 -3.788 3.670 9.226 1.00 24.03 H new ATOM 0 HB2 ASN A 79 -1.791 2.960 11.384 1.00 50.42 H new ATOM 0 HB3 ASN A 79 -3.113 4.108 11.452 1.00 50.42 H new ATOM 0 HD21 ASN A 79 -3.815 0.744 13.226 1.00 34.55 H new ATOM 0 HD22 ASN A 79 -2.354 1.735 13.160 1.00 34.55 H new ATOM 616 N THR A 80 -0.500 3.275 9.119 1.00 73.52 N ATOM 617 CA THR A 80 0.733 3.872 8.623 1.00 24.34 C ATOM 618 C THR A 80 0.600 4.275 7.159 1.00 12.14 C ATOM 619 O THR A 80 0.978 5.381 6.773 1.00 54.12 O ATOM 620 CB THR A 80 1.924 2.906 8.771 1.00 21.33 C ATOM 621 OG1 THR A 80 2.111 2.566 10.150 1.00 42.22 O ATOM 622 CG2 THR A 80 3.198 3.528 8.220 1.00 52.23 C ATOM 0 H THR A 80 -0.377 2.371 9.576 1.00 73.52 H new ATOM 0 HA THR A 80 0.918 4.761 9.226 1.00 24.34 H new ATOM 0 HB THR A 80 1.704 2.003 8.201 1.00 21.33 H new ATOM 0 HG1 THR A 80 2.091 1.592 10.252 1.00 42.22 H new ATOM 0 HG21 THR A 80 4.025 2.827 8.336 1.00 52.23 H new ATOM 0 HG22 THR A 80 3.063 3.758 7.163 1.00 52.23 H new ATOM 0 HG23 THR A 80 3.421 4.445 8.766 1.00 52.23 H new ATOM 630 N VAL A 81 0.059 3.371 6.348 1.00 2.33 N ATOM 631 CA VAL A 81 -0.126 3.634 4.926 1.00 11.11 C ATOM 632 C VAL A 81 -0.857 4.953 4.702 1.00 71.03 C ATOM 633 O VAL A 81 -0.376 5.827 3.979 1.00 73.23 O ATOM 634 CB VAL A 81 -0.914 2.500 4.244 1.00 54.31 C ATOM 635 CG1 VAL A 81 -1.009 2.742 2.745 1.00 2.12 C ATOM 636 CG2 VAL A 81 -0.270 1.154 4.535 1.00 21.45 C ATOM 0 H VAL A 81 -0.259 2.450 6.652 1.00 2.33 H new ATOM 0 HA VAL A 81 0.868 3.693 4.482 1.00 11.11 H new ATOM 0 HB VAL A 81 -1.925 2.488 4.651 1.00 54.31 H new ATOM 0 HG11 VAL A 81 -1.569 1.931 2.280 1.00 2.12 H new ATOM 0 HG12 VAL A 81 -1.519 3.687 2.561 1.00 2.12 H new ATOM 0 HG13 VAL A 81 -0.007 2.782 2.319 1.00 2.12 H new ATOM 0 HG21 VAL A 81 -0.840 0.364 4.045 1.00 21.45 H new ATOM 0 HG22 VAL A 81 0.753 1.151 4.158 1.00 21.45 H new ATOM 0 HG23 VAL A 81 -0.260 0.980 5.611 1.00 21.45 H new ATOM 646 N LEU A 82 -2.021 5.091 5.326 1.00 14.20 N ATOM 647 CA LEU A 82 -2.820 6.305 5.195 1.00 32.14 C ATOM 648 C LEU A 82 -2.017 7.533 5.611 1.00 3.00 C ATOM 649 O LEU A 82 -1.947 8.519 4.879 1.00 71.04 O ATOM 650 CB LEU A 82 -4.088 6.199 6.045 1.00 24.15 C ATOM 651 CG LEU A 82 -5.020 5.032 5.718 1.00 23.21 C ATOM 652 CD1 LEU A 82 -5.770 4.583 6.962 1.00 33.12 C ATOM 653 CD2 LEU A 82 -5.994 5.421 4.616 1.00 34.41 C ATOM 0 H LEU A 82 -2.433 4.378 5.928 1.00 14.20 H new ATOM 0 HA LEU A 82 -3.100 6.415 4.147 1.00 32.14 H new ATOM 0 HB2 LEU A 82 -3.794 6.121 7.092 1.00 24.15 H new ATOM 0 HB3 LEU A 82 -4.650 7.127 5.940 1.00 24.15 H new ATOM 0 HG LEU A 82 -4.416 4.197 5.363 1.00 23.21 H new ATOM 0 HD11 LEU A 82 -6.428 3.752 6.710 1.00 33.12 H new ATOM 0 HD12 LEU A 82 -5.056 4.263 7.721 1.00 33.12 H new ATOM 0 HD13 LEU A 82 -6.364 5.412 7.348 1.00 33.12 H new ATOM 0 HD21 LEU A 82 -6.650 4.579 4.396 1.00 34.41 H new ATOM 0 HD22 LEU A 82 -6.593 6.271 4.943 1.00 34.41 H new ATOM 0 HD23 LEU A 82 -5.438 5.692 3.718 1.00 34.41 H new ATOM 665 N GLY A 83 -1.409 7.465 6.792 1.00 70.32 N ATOM 666 CA GLY A 83 -0.616 8.576 7.284 1.00 54.55 C ATOM 667 C GLY A 83 0.422 9.037 6.280 1.00 61.21 C ATOM 668 O GLY A 83 0.587 10.235 6.054 1.00 61.01 O ATOM 0 H GLY A 83 -1.452 6.660 7.417 1.00 70.32 H new ATOM 0 HA2 GLY A 83 -1.275 9.409 7.529 1.00 54.55 H new ATOM 0 HA3 GLY A 83 -0.118 8.282 8.208 1.00 54.55 H new ATOM 672 N GLU A 84 1.125 8.082 5.678 1.00 40.40 N ATOM 673 CA GLU A 84 2.155 8.398 4.695 1.00 71.30 C ATOM 674 C GLU A 84 1.597 9.289 3.589 1.00 11.23 C ATOM 675 O GLU A 84 2.240 10.252 3.168 1.00 33.05 O ATOM 676 CB GLU A 84 2.725 7.113 4.090 1.00 32.14 C ATOM 677 CG GLU A 84 3.419 6.219 5.104 1.00 21.02 C ATOM 678 CD GLU A 84 4.900 6.519 5.229 1.00 62.14 C ATOM 679 OE1 GLU A 84 5.712 5.711 4.732 1.00 64.51 O ATOM 680 OE2 GLU A 84 5.247 7.561 5.823 1.00 43.05 O ATOM 0 H GLU A 84 1.000 7.085 5.854 1.00 40.40 H new ATOM 0 HA GLU A 84 2.954 8.937 5.204 1.00 71.30 H new ATOM 0 HB2 GLU A 84 1.917 6.554 3.618 1.00 32.14 H new ATOM 0 HB3 GLU A 84 3.433 7.374 3.304 1.00 32.14 H new ATOM 0 HG2 GLU A 84 2.944 6.343 6.077 1.00 21.02 H new ATOM 0 HG3 GLU A 84 3.286 5.177 4.815 1.00 21.02 H new ATOM 688 N LEU A 85 0.397 8.961 3.122 1.00 1.54 N ATOM 689 CA LEU A 85 -0.249 9.731 2.065 1.00 42.31 C ATOM 690 C LEU A 85 -0.774 11.059 2.601 1.00 44.30 C ATOM 691 O LEU A 85 -0.824 12.056 1.880 1.00 72.44 O ATOM 692 CB LEU A 85 -1.396 8.927 1.450 1.00 43.52 C ATOM 693 CG LEU A 85 -1.073 7.483 1.066 1.00 22.00 C ATOM 694 CD1 LEU A 85 -2.343 6.732 0.698 1.00 62.22 C ATOM 695 CD2 LEU A 85 -0.077 7.447 -0.084 1.00 61.40 C ATOM 0 H LEU A 85 -0.148 8.167 3.459 1.00 1.54 H new ATOM 0 HA LEU A 85 0.494 9.940 1.296 1.00 42.31 H new ATOM 0 HB2 LEU A 85 -2.226 8.917 2.157 1.00 43.52 H new ATOM 0 HB3 LEU A 85 -1.743 9.450 0.559 1.00 43.52 H new ATOM 0 HG LEU A 85 -0.621 6.990 1.927 1.00 22.00 H new ATOM 0 HD11 LEU A 85 -2.094 5.706 0.427 1.00 62.22 H new ATOM 0 HD12 LEU A 85 -3.023 6.728 1.550 1.00 62.22 H new ATOM 0 HD13 LEU A 85 -2.824 7.223 -0.148 1.00 62.22 H new ATOM 0 HD21 LEU A 85 0.141 6.411 -0.344 1.00 61.40 H new ATOM 0 HD22 LEU A 85 -0.501 7.957 -0.949 1.00 61.40 H new ATOM 0 HD23 LEU A 85 0.844 7.947 0.216 1.00 61.40 H new ATOM 707 N VAL A 86 -1.162 11.067 3.872 1.00 23.44 N ATOM 708 CA VAL A 86 -1.680 12.273 4.507 1.00 65.13 C ATOM 709 C VAL A 86 -0.621 13.370 4.548 1.00 75.32 C ATOM 710 O VAL A 86 -0.937 14.556 4.454 1.00 42.13 O ATOM 711 CB VAL A 86 -2.165 11.989 5.941 1.00 63.13 C ATOM 712 CG1 VAL A 86 -2.678 13.264 6.593 1.00 25.54 C ATOM 713 CG2 VAL A 86 -3.240 10.913 5.936 1.00 60.14 C ATOM 0 H VAL A 86 -1.127 10.251 4.483 1.00 23.44 H new ATOM 0 HA VAL A 86 -2.525 12.609 3.906 1.00 65.13 H new ATOM 0 HB VAL A 86 -1.321 11.624 6.526 1.00 63.13 H new ATOM 0 HG11 VAL A 86 -3.016 13.044 7.606 1.00 25.54 H new ATOM 0 HG12 VAL A 86 -1.876 14.001 6.630 1.00 25.54 H new ATOM 0 HG13 VAL A 86 -3.509 13.661 6.011 1.00 25.54 H new ATOM 0 HG21 VAL A 86 -3.571 10.725 6.957 1.00 60.14 H new ATOM 0 HG22 VAL A 86 -4.086 11.247 5.336 1.00 60.14 H new ATOM 0 HG23 VAL A 86 -2.834 9.995 5.511 1.00 60.14 H new