USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 180:sc= -0.0149 USER MOD Single : A 62 SER OG : rot 180:sc= -0.0871 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=-0.087) 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= 0.00137 USER MOD Single : A 79 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 80 THR OG1 : rot -179:sc= 0.0416 USER MOD ----------------------------------------------------------------- ATOM 151 N LYS A 51 -2.085 -5.133 -0.944 1.00 34.14 N ATOM 152 CA LYS A 51 -1.757 -3.940 -0.172 1.00 73.44 C ATOM 153 C LYS A 51 -1.677 -2.714 -1.076 1.00 3.51 C ATOM 154 O LYS A 51 -2.182 -1.645 -0.735 1.00 13.32 O ATOM 155 CB LYS A 51 -0.431 -4.133 0.565 1.00 44.35 C ATOM 156 CG LYS A 51 -0.596 -4.512 2.026 1.00 4.51 C ATOM 157 CD LYS A 51 0.720 -4.408 2.781 1.00 54.31 C ATOM 158 CE LYS A 51 0.518 -4.590 4.278 1.00 45.25 C ATOM 159 NZ LYS A 51 1.747 -5.107 4.943 1.00 74.21 N ATOM 0 HA LYS A 51 -2.550 -3.780 0.559 1.00 73.44 H new ATOM 0 HB2 LYS A 51 0.146 -4.908 0.060 1.00 44.35 H new ATOM 0 HB3 LYS A 51 0.148 -3.212 0.501 1.00 44.35 H new ATOM 0 HG2 LYS A 51 -1.336 -3.860 2.491 1.00 4.51 H new ATOM 0 HG3 LYS A 51 -0.978 -5.530 2.098 1.00 4.51 H new ATOM 0 HD2 LYS A 51 1.414 -5.163 2.412 1.00 54.31 H new ATOM 0 HD3 LYS A 51 1.175 -3.436 2.589 1.00 54.31 H new ATOM 0 HE2 LYS A 51 0.236 -3.637 4.725 1.00 45.25 H new ATOM 0 HE3 LYS A 51 -0.307 -5.280 4.452 1.00 45.25 H new ATOM 0 HZ1 LYS A 51 1.570 -5.218 5.962 1.00 74.21 H new ATOM 0 HZ2 LYS A 51 2.002 -6.028 4.534 1.00 74.21 H new ATOM 0 HZ3 LYS A 51 2.528 -4.436 4.798 1.00 74.21 H new ATOM 173 N VAL A 52 -1.037 -2.876 -2.230 1.00 41.10 N ATOM 174 CA VAL A 52 -0.892 -1.782 -3.184 1.00 32.32 C ATOM 175 C VAL A 52 -2.101 -1.698 -4.110 1.00 4.53 C ATOM 176 O VAL A 52 -2.676 -0.626 -4.299 1.00 51.04 O ATOM 177 CB VAL A 52 0.382 -1.945 -4.034 1.00 2.33 C ATOM 178 CG1 VAL A 52 0.621 -0.703 -4.880 1.00 63.13 C ATOM 179 CG2 VAL A 52 1.582 -2.233 -3.144 1.00 54.22 C ATOM 0 H VAL A 52 -0.611 -3.754 -2.527 1.00 41.10 H new ATOM 0 HA VAL A 52 -0.817 -0.862 -2.604 1.00 32.32 H new ATOM 0 HB VAL A 52 0.245 -2.792 -4.706 1.00 2.33 H new ATOM 0 HG11 VAL A 52 1.525 -0.836 -5.474 1.00 63.13 H new ATOM 0 HG12 VAL A 52 -0.229 -0.546 -5.544 1.00 63.13 H new ATOM 0 HG13 VAL A 52 0.738 0.163 -4.229 1.00 63.13 H new ATOM 0 HG21 VAL A 52 2.474 -2.345 -3.761 1.00 54.22 H new ATOM 0 HG22 VAL A 52 1.725 -1.407 -2.447 1.00 54.22 H new ATOM 0 HG23 VAL A 52 1.409 -3.153 -2.586 1.00 54.22 H new ATOM 189 N ASP A 53 -2.480 -2.834 -4.684 1.00 63.52 N ATOM 190 CA ASP A 53 -3.621 -2.890 -5.591 1.00 2.42 C ATOM 191 C ASP A 53 -4.853 -2.257 -4.951 1.00 60.34 C ATOM 192 O ASP A 53 -5.711 -1.708 -5.643 1.00 34.24 O ATOM 193 CB ASP A 53 -3.919 -4.337 -5.981 1.00 70.13 C ATOM 194 CG ASP A 53 -4.972 -4.439 -7.067 1.00 61.11 C ATOM 195 OD1 ASP A 53 -4.736 -3.912 -8.175 1.00 41.40 O ATOM 196 OD2 ASP A 53 -6.033 -5.047 -6.810 1.00 43.42 O ATOM 0 H ASP A 53 -2.014 -3.729 -4.538 1.00 63.52 H new ATOM 0 HA ASP A 53 -3.369 -2.326 -6.489 1.00 2.42 H new ATOM 0 HB2 ASP A 53 -3.001 -4.814 -6.323 1.00 70.13 H new ATOM 0 HB3 ASP A 53 -4.255 -4.886 -5.101 1.00 70.13 H new ATOM 202 N PHE A 54 -4.935 -2.340 -3.628 1.00 12.33 N ATOM 203 CA PHE A 54 -6.063 -1.779 -2.895 1.00 14.23 C ATOM 204 C PHE A 54 -6.123 -0.264 -3.066 1.00 54.44 C ATOM 205 O PHE A 54 -6.989 0.259 -3.769 1.00 45.23 O ATOM 206 CB PHE A 54 -5.961 -2.131 -1.409 1.00 44.14 C ATOM 207 CG PHE A 54 -7.062 -1.542 -0.576 1.00 3.44 C ATOM 208 CD1 PHE A 54 -8.265 -2.211 -0.420 1.00 54.11 C ATOM 209 CD2 PHE A 54 -6.894 -0.319 0.054 1.00 22.02 C ATOM 210 CE1 PHE A 54 -9.280 -1.670 0.345 1.00 14.14 C ATOM 211 CE2 PHE A 54 -7.905 0.226 0.822 1.00 14.13 C ATOM 212 CZ PHE A 54 -9.100 -0.451 0.969 1.00 42.01 C ATOM 0 H PHE A 54 -4.233 -2.791 -3.041 1.00 12.33 H new ATOM 0 HA PHE A 54 -6.978 -2.211 -3.301 1.00 14.23 H new ATOM 0 HB2 PHE A 54 -5.974 -3.215 -1.299 1.00 44.14 H new ATOM 0 HB3 PHE A 54 -5.001 -1.783 -1.027 1.00 44.14 H new ATOM 0 HD1 PHE A 54 -8.411 -3.166 -0.902 1.00 54.11 H new ATOM 0 HD2 PHE A 54 -5.962 0.214 -0.057 1.00 22.02 H new ATOM 0 HE1 PHE A 54 -10.214 -2.200 0.455 1.00 14.14 H new ATOM 0 HE2 PHE A 54 -7.761 1.180 1.307 1.00 14.13 H new ATOM 0 HZ PHE A 54 -9.891 -0.028 1.570 1.00 42.01 H new ATOM 222 N PHE A 55 -5.199 0.436 -2.418 1.00 12.24 N ATOM 223 CA PHE A 55 -5.146 1.892 -2.496 1.00 34.34 C ATOM 224 C PHE A 55 -5.088 2.356 -3.948 1.00 50.54 C ATOM 225 O PHE A 55 -5.511 3.465 -4.274 1.00 10.34 O ATOM 226 CB PHE A 55 -3.933 2.422 -1.729 1.00 52.02 C ATOM 227 CG PHE A 55 -4.154 2.514 -0.247 1.00 3.12 C ATOM 228 CD1 PHE A 55 -4.970 3.499 0.286 1.00 64.14 C ATOM 229 CD2 PHE A 55 -3.544 1.616 0.614 1.00 10.24 C ATOM 230 CE1 PHE A 55 -5.175 3.587 1.649 1.00 35.44 C ATOM 231 CE2 PHE A 55 -3.746 1.699 1.979 1.00 32.11 C ATOM 232 CZ PHE A 55 -4.562 2.686 2.497 1.00 35.53 C ATOM 0 H PHE A 55 -4.476 0.019 -1.832 1.00 12.24 H new ATOM 0 HA PHE A 55 -6.054 2.289 -2.042 1.00 34.34 H new ATOM 0 HB2 PHE A 55 -3.079 1.772 -1.921 1.00 52.02 H new ATOM 0 HB3 PHE A 55 -3.674 3.409 -2.112 1.00 52.02 H new ATOM 0 HD1 PHE A 55 -5.452 4.207 -0.373 1.00 64.14 H new ATOM 0 HD2 PHE A 55 -2.904 0.843 0.215 1.00 10.24 H new ATOM 0 HE1 PHE A 55 -5.814 4.359 2.051 1.00 35.44 H new ATOM 0 HE2 PHE A 55 -3.266 0.993 2.640 1.00 32.11 H new ATOM 0 HZ PHE A 55 -4.720 2.753 3.563 1.00 35.53 H new ATOM 242 N ARG A 56 -4.560 1.499 -4.816 1.00 74.11 N ATOM 243 CA ARG A 56 -4.444 1.822 -6.233 1.00 64.44 C ATOM 244 C ARG A 56 -5.813 2.121 -6.837 1.00 41.13 C ATOM 245 O ARG A 56 -5.924 2.857 -7.818 1.00 63.03 O ATOM 246 CB ARG A 56 -3.784 0.666 -6.988 1.00 51.30 C ATOM 247 CG ARG A 56 -2.268 0.649 -6.871 1.00 41.21 C ATOM 248 CD ARG A 56 -1.606 1.140 -8.149 1.00 45.12 C ATOM 249 NE ARG A 56 -1.963 0.318 -9.301 1.00 70.03 N ATOM 250 CZ ARG A 56 -1.465 -0.894 -9.522 1.00 54.12 C ATOM 251 NH1 ARG A 56 -0.594 -1.421 -8.674 1.00 31.14 N ATOM 252 NH2 ARG A 56 -1.839 -1.580 -10.595 1.00 33.54 N ATOM 0 H ARG A 56 -4.206 0.576 -4.563 1.00 74.11 H new ATOM 0 HA ARG A 56 -3.822 2.712 -6.327 1.00 64.44 H new ATOM 0 HB2 ARG A 56 -4.180 -0.277 -6.610 1.00 51.30 H new ATOM 0 HB3 ARG A 56 -4.058 0.727 -8.041 1.00 51.30 H new ATOM 0 HG2 ARG A 56 -1.959 1.277 -6.035 1.00 41.21 H new ATOM 0 HG3 ARG A 56 -1.930 -0.364 -6.651 1.00 41.21 H new ATOM 0 HD2 ARG A 56 -1.900 2.173 -8.336 1.00 45.12 H new ATOM 0 HD3 ARG A 56 -0.523 1.135 -8.022 1.00 45.12 H new ATOM 0 HE ARG A 56 -2.631 0.694 -9.973 1.00 70.03 H new ATOM 0 HH11 ARG A 56 -0.304 -0.896 -7.849 1.00 31.14 H new ATOM 0 HH12 ARG A 56 -0.213 -2.352 -8.846 1.00 31.14 H new ATOM 0 HH21 ARG A 56 -2.509 -1.177 -11.250 1.00 33.54 H new ATOM 0 HH22 ARG A 56 -1.457 -2.510 -10.764 1.00 33.54 H new ATOM 266 N LYS A 57 -6.854 1.546 -6.244 1.00 10.31 N ATOM 267 CA LYS A 57 -8.216 1.751 -6.722 1.00 20.43 C ATOM 268 C LYS A 57 -8.893 2.887 -5.962 1.00 34.01 C ATOM 269 O LYS A 57 -9.853 3.487 -6.448 1.00 34.22 O ATOM 270 CB LYS A 57 -9.031 0.464 -6.569 1.00 5.20 C ATOM 271 CG LYS A 57 -9.641 0.291 -5.189 1.00 44.11 C ATOM 272 CD LYS A 57 -9.643 -1.167 -4.759 1.00 42.15 C ATOM 273 CE LYS A 57 -10.788 -1.464 -3.803 1.00 23.40 C ATOM 274 NZ LYS A 57 -12.082 -1.629 -4.521 1.00 43.41 N ATOM 0 H LYS A 57 -6.780 0.934 -5.431 1.00 10.31 H new ATOM 0 HA LYS A 57 -8.168 2.020 -7.777 1.00 20.43 H new ATOM 0 HB2 LYS A 57 -9.828 0.458 -7.313 1.00 5.20 H new ATOM 0 HB3 LYS A 57 -8.389 -0.390 -6.783 1.00 5.20 H new ATOM 0 HG2 LYS A 57 -9.081 0.884 -4.466 1.00 44.11 H new ATOM 0 HG3 LYS A 57 -10.662 0.672 -5.191 1.00 44.11 H new ATOM 0 HD2 LYS A 57 -9.726 -1.807 -5.638 1.00 42.15 H new ATOM 0 HD3 LYS A 57 -8.695 -1.407 -4.278 1.00 42.15 H new ATOM 0 HE2 LYS A 57 -10.566 -2.372 -3.242 1.00 23.40 H new ATOM 0 HE3 LYS A 57 -10.875 -0.654 -3.079 1.00 23.40 H new ATOM 0 HZ1 LYS A 57 -12.837 -1.830 -3.834 1.00 43.41 H new ATOM 0 HZ2 LYS A 57 -12.307 -0.754 -5.037 1.00 43.41 H new ATOM 0 HZ3 LYS A 57 -12.007 -2.418 -5.194 1.00 43.41 H new ATOM 288 N LEU A 58 -8.388 3.178 -4.768 1.00 54.31 N ATOM 289 CA LEU A 58 -8.944 4.245 -3.942 1.00 62.43 C ATOM 290 C LEU A 58 -8.856 5.590 -4.656 1.00 63.25 C ATOM 291 O LEU A 58 -9.572 6.531 -4.319 1.00 73.41 O ATOM 292 CB LEU A 58 -8.205 4.317 -2.603 1.00 74.42 C ATOM 293 CG LEU A 58 -8.815 3.509 -1.458 1.00 20.24 C ATOM 294 CD1 LEU A 58 -10.181 4.062 -1.082 1.00 20.15 C ATOM 295 CD2 LEU A 58 -8.918 2.038 -1.837 1.00 54.33 C ATOM 0 H LEU A 58 -7.595 2.691 -4.350 1.00 54.31 H new ATOM 0 HA LEU A 58 -9.995 4.020 -3.760 1.00 62.43 H new ATOM 0 HB2 LEU A 58 -7.181 3.976 -2.757 1.00 74.42 H new ATOM 0 HB3 LEU A 58 -8.151 5.361 -2.296 1.00 74.42 H new ATOM 0 HG LEU A 58 -8.160 3.594 -0.591 1.00 20.24 H new ATOM 0 HD11 LEU A 58 -10.599 3.474 -0.265 1.00 20.15 H new ATOM 0 HD12 LEU A 58 -10.079 5.100 -0.766 1.00 20.15 H new ATOM 0 HD13 LEU A 58 -10.845 4.009 -1.945 1.00 20.15 H new ATOM 0 HD21 LEU A 58 -9.355 1.479 -1.009 1.00 54.33 H new ATOM 0 HD22 LEU A 58 -9.550 1.933 -2.719 1.00 54.33 H new ATOM 0 HD23 LEU A 58 -7.924 1.648 -2.054 1.00 54.33 H new ATOM 307 N GLY A 59 -7.973 5.671 -5.648 1.00 12.23 N ATOM 308 CA GLY A 59 -7.809 6.904 -6.395 1.00 71.51 C ATOM 309 C GLY A 59 -6.435 7.515 -6.212 1.00 12.41 C ATOM 310 O GLY A 59 -6.235 8.701 -6.476 1.00 4.01 O ATOM 0 H GLY A 59 -7.369 4.905 -5.947 1.00 12.23 H new ATOM 0 HA2 GLY A 59 -7.978 6.709 -7.454 1.00 71.51 H new ATOM 0 HA3 GLY A 59 -8.567 7.621 -6.078 1.00 71.51 H new ATOM 314 N TYR A 60 -5.485 6.706 -5.757 1.00 64.11 N ATOM 315 CA TYR A 60 -4.122 7.175 -5.534 1.00 51.44 C ATOM 316 C TYR A 60 -3.233 6.852 -6.732 1.00 3.33 C ATOM 317 O TYR A 60 -3.693 6.302 -7.732 1.00 12.14 O ATOM 318 CB TYR A 60 -3.543 6.542 -4.269 1.00 2.34 C ATOM 319 CG TYR A 60 -4.024 7.193 -2.992 1.00 34.12 C ATOM 320 CD1 TYR A 60 -3.625 8.480 -2.651 1.00 51.22 C ATOM 321 CD2 TYR A 60 -4.877 6.521 -2.125 1.00 15.23 C ATOM 322 CE1 TYR A 60 -4.062 9.078 -1.486 1.00 4.12 C ATOM 323 CE2 TYR A 60 -5.320 7.112 -0.958 1.00 3.43 C ATOM 324 CZ TYR A 60 -4.909 8.391 -0.642 1.00 14.34 C ATOM 325 OH TYR A 60 -5.347 8.983 0.521 1.00 45.34 O ATOM 0 H TYR A 60 -5.633 5.722 -5.535 1.00 64.11 H new ATOM 0 HA TYR A 60 -4.153 8.257 -5.408 1.00 51.44 H new ATOM 0 HB2 TYR A 60 -3.806 5.484 -4.249 1.00 2.34 H new ATOM 0 HB3 TYR A 60 -2.455 6.600 -4.309 1.00 2.34 H new ATOM 0 HD1 TYR A 60 -2.962 9.022 -3.309 1.00 51.22 H new ATOM 0 HD2 TYR A 60 -5.199 5.519 -2.368 1.00 15.23 H new ATOM 0 HE1 TYR A 60 -3.742 10.079 -1.237 1.00 4.12 H new ATOM 0 HE2 TYR A 60 -5.984 6.576 -0.296 1.00 3.43 H new ATOM 0 HH TYR A 60 -5.938 8.365 1.000 1.00 45.34 H new ATOM 335 N SER A 61 -1.954 7.198 -6.620 1.00 62.43 N ATOM 336 CA SER A 61 -0.999 6.948 -7.692 1.00 64.34 C ATOM 337 C SER A 61 -0.117 5.746 -7.367 1.00 4.44 C ATOM 338 O SER A 61 0.352 5.596 -6.238 1.00 23.43 O ATOM 339 CB SER A 61 -0.129 8.184 -7.928 1.00 41.33 C ATOM 340 OG SER A 61 -0.807 9.366 -7.537 1.00 24.11 O ATOM 0 H SER A 61 -1.556 7.652 -5.798 1.00 62.43 H new ATOM 0 HA SER A 61 -1.561 6.729 -8.600 1.00 64.34 H new ATOM 0 HB2 SER A 61 0.801 8.091 -7.366 1.00 41.33 H new ATOM 0 HB3 SER A 61 0.141 8.247 -8.982 1.00 41.33 H new ATOM 0 HG SER A 61 -0.230 10.142 -7.696 1.00 24.11 H new ATOM 346 N SER A 62 0.105 4.894 -8.362 1.00 52.22 N ATOM 347 CA SER A 62 0.927 3.704 -8.181 1.00 52.33 C ATOM 348 C SER A 62 2.308 4.074 -7.650 1.00 21.14 C ATOM 349 O SER A 62 2.838 3.414 -6.755 1.00 2.33 O ATOM 350 CB SER A 62 1.063 2.946 -9.503 1.00 14.02 C ATOM 351 OG SER A 62 2.051 3.536 -10.330 1.00 61.12 O ATOM 0 H SER A 62 -0.273 5.006 -9.303 1.00 52.22 H new ATOM 0 HA SER A 62 0.436 3.061 -7.451 1.00 52.33 H new ATOM 0 HB2 SER A 62 1.324 1.906 -9.305 1.00 14.02 H new ATOM 0 HB3 SER A 62 0.105 2.941 -10.023 1.00 14.02 H new ATOM 0 HG SER A 62 2.120 3.032 -11.168 1.00 61.12 H new ATOM 357 N SER A 63 2.886 5.132 -8.207 1.00 45.25 N ATOM 358 CA SER A 63 4.208 5.589 -7.793 1.00 33.02 C ATOM 359 C SER A 63 4.201 6.012 -6.328 1.00 3.44 C ATOM 360 O SER A 63 5.235 5.990 -5.660 1.00 60.41 O ATOM 361 CB SER A 63 4.666 6.755 -8.671 1.00 24.14 C ATOM 362 OG SER A 63 5.280 6.288 -9.859 1.00 1.24 O ATOM 0 H SER A 63 2.460 5.690 -8.947 1.00 45.25 H new ATOM 0 HA SER A 63 4.906 4.760 -7.911 1.00 33.02 H new ATOM 0 HB2 SER A 63 3.811 7.383 -8.922 1.00 24.14 H new ATOM 0 HB3 SER A 63 5.367 7.378 -8.116 1.00 24.14 H new ATOM 0 HG SER A 63 5.562 7.052 -10.404 1.00 1.24 H new ATOM 368 N GLU A 64 3.029 6.398 -5.834 1.00 53.12 N ATOM 369 CA GLU A 64 2.889 6.828 -4.447 1.00 75.35 C ATOM 370 C GLU A 64 2.768 5.625 -3.515 1.00 12.52 C ATOM 371 O GLU A 64 3.564 5.463 -2.590 1.00 15.43 O ATOM 372 CB GLU A 64 1.663 7.732 -4.293 1.00 4.25 C ATOM 373 CG GLU A 64 1.748 9.016 -5.100 1.00 73.22 C ATOM 374 CD GLU A 64 2.124 10.215 -4.252 1.00 20.11 C ATOM 375 OE1 GLU A 64 3.011 10.986 -4.676 1.00 10.23 O ATOM 376 OE2 GLU A 64 1.532 10.383 -3.166 1.00 34.20 O ATOM 0 H GLU A 64 2.163 6.422 -6.373 1.00 53.12 H new ATOM 0 HA GLU A 64 3.783 7.389 -4.174 1.00 75.35 H new ATOM 0 HB2 GLU A 64 0.774 7.180 -4.598 1.00 4.25 H new ATOM 0 HB3 GLU A 64 1.537 7.983 -3.240 1.00 4.25 H new ATOM 0 HG2 GLU A 64 2.484 8.893 -5.895 1.00 73.22 H new ATOM 0 HG3 GLU A 64 0.788 9.203 -5.581 1.00 73.22 H new ATOM 384 N ILE A 65 1.769 4.787 -3.766 1.00 21.31 N ATOM 385 CA ILE A 65 1.545 3.600 -2.950 1.00 53.31 C ATOM 386 C ILE A 65 2.755 2.673 -2.986 1.00 20.23 C ATOM 387 O ILE A 65 3.058 1.992 -2.005 1.00 3.11 O ATOM 388 CB ILE A 65 0.301 2.821 -3.419 1.00 12.42 C ATOM 389 CG1 ILE A 65 -0.943 3.710 -3.341 1.00 62.41 C ATOM 390 CG2 ILE A 65 0.116 1.566 -2.580 1.00 33.04 C ATOM 391 CD1 ILE A 65 -2.053 3.278 -4.274 1.00 24.25 C ATOM 0 H ILE A 65 1.102 4.908 -4.528 1.00 21.31 H new ATOM 0 HA ILE A 65 1.384 3.944 -1.928 1.00 53.31 H new ATOM 0 HB ILE A 65 0.446 2.522 -4.457 1.00 12.42 H new ATOM 0 HG12 ILE A 65 -1.318 3.708 -2.318 1.00 62.41 H new ATOM 0 HG13 ILE A 65 -0.661 4.737 -3.575 1.00 62.41 H new ATOM 0 HG21 ILE A 65 -0.767 1.026 -2.923 1.00 33.04 H new ATOM 0 HG22 ILE A 65 0.994 0.928 -2.681 1.00 33.04 H new ATOM 0 HG23 ILE A 65 -0.012 1.843 -1.534 1.00 33.04 H new ATOM 0 HD11 ILE A 65 -2.902 3.952 -4.166 1.00 24.25 H new ATOM 0 HD12 ILE A 65 -1.695 3.307 -5.303 1.00 24.25 H new ATOM 0 HD13 ILE A 65 -2.362 2.263 -4.026 1.00 24.25 H new ATOM 403 N HIS A 66 3.444 2.651 -4.122 1.00 24.10 N ATOM 404 CA HIS A 66 4.623 1.808 -4.286 1.00 2.45 C ATOM 405 C HIS A 66 5.840 2.442 -3.618 1.00 2.10 C ATOM 406 O HIS A 66 6.772 1.746 -3.214 1.00 52.23 O ATOM 407 CB HIS A 66 4.907 1.573 -5.769 1.00 21.44 C ATOM 408 CG HIS A 66 5.724 0.346 -6.035 1.00 45.34 C ATOM 409 ND1 HIS A 66 7.026 0.393 -6.488 1.00 3.14 N ATOM 410 CD2 HIS A 66 5.419 -0.967 -5.908 1.00 51.53 C ATOM 411 CE1 HIS A 66 7.485 -0.838 -6.629 1.00 0.52 C ATOM 412 NE2 HIS A 66 6.529 -1.681 -6.283 1.00 64.42 N ATOM 0 H HIS A 66 3.206 3.207 -4.943 1.00 24.10 H new ATOM 0 HA HIS A 66 4.423 0.850 -3.806 1.00 2.45 H new ATOM 0 HB2 HIS A 66 3.960 1.492 -6.303 1.00 21.44 H new ATOM 0 HB3 HIS A 66 5.428 2.441 -6.173 1.00 21.44 H new ATOM 0 HD2 HIS A 66 4.477 -1.376 -5.574 1.00 51.53 H new ATOM 0 HE1 HIS A 66 8.474 -1.109 -6.969 1.00 0.52 H new ATOM 0 HE2 HIS A 66 6.604 -2.698 -6.293 1.00 64.42 H new ATOM 421 N SER A 67 5.825 3.767 -3.505 1.00 25.44 N ATOM 422 CA SER A 67 6.929 4.494 -2.890 1.00 2.50 C ATOM 423 C SER A 67 6.909 4.333 -1.374 1.00 22.32 C ATOM 424 O SER A 67 7.941 4.079 -0.751 1.00 53.23 O ATOM 425 CB SER A 67 6.857 5.979 -3.257 1.00 22.53 C ATOM 426 OG SER A 67 7.750 6.743 -2.466 1.00 14.51 O ATOM 0 H SER A 67 5.061 4.358 -3.831 1.00 25.44 H new ATOM 0 HA SER A 67 7.862 4.077 -3.270 1.00 2.50 H new ATOM 0 HB2 SER A 67 7.099 6.108 -4.312 1.00 22.53 H new ATOM 0 HB3 SER A 67 5.839 6.343 -3.116 1.00 22.53 H new ATOM 0 HG SER A 67 7.686 7.687 -2.720 1.00 14.51 H new ATOM 432 N VAL A 68 5.727 4.481 -0.784 1.00 30.41 N ATOM 433 CA VAL A 68 5.571 4.350 0.660 1.00 11.31 C ATOM 434 C VAL A 68 5.783 2.908 1.107 1.00 11.24 C ATOM 435 O VAL A 68 6.323 2.655 2.185 1.00 20.11 O ATOM 436 CB VAL A 68 4.176 4.818 1.118 1.00 2.43 C ATOM 437 CG1 VAL A 68 3.992 6.302 0.836 1.00 31.34 C ATOM 438 CG2 VAL A 68 3.090 3.999 0.439 1.00 50.04 C ATOM 0 H VAL A 68 4.863 4.692 -1.284 1.00 30.41 H new ATOM 0 HA VAL A 68 6.329 4.985 1.119 1.00 11.31 H new ATOM 0 HB VAL A 68 4.095 4.664 2.194 1.00 2.43 H new ATOM 0 HG11 VAL A 68 3.001 6.615 1.166 1.00 31.34 H new ATOM 0 HG12 VAL A 68 4.750 6.871 1.374 1.00 31.34 H new ATOM 0 HG13 VAL A 68 4.092 6.484 -0.234 1.00 31.34 H new ATOM 0 HG21 VAL A 68 2.112 4.343 0.774 1.00 50.04 H new ATOM 0 HG22 VAL A 68 3.166 4.119 -0.642 1.00 50.04 H new ATOM 0 HG23 VAL A 68 3.213 2.947 0.697 1.00 50.04 H new ATOM 448 N LEU A 69 5.356 1.968 0.273 1.00 32.55 N ATOM 449 CA LEU A 69 5.500 0.548 0.582 1.00 0.14 C ATOM 450 C LEU A 69 6.946 0.097 0.405 1.00 61.12 C ATOM 451 O LEU A 69 7.429 -0.768 1.135 1.00 40.12 O ATOM 452 CB LEU A 69 4.580 -0.284 -0.312 1.00 65.31 C ATOM 453 CG LEU A 69 3.238 -0.691 0.298 1.00 45.01 C ATOM 454 CD1 LEU A 69 3.442 -1.727 1.393 1.00 41.33 C ATOM 455 CD2 LEU A 69 2.509 0.528 0.843 1.00 2.33 C ATOM 0 H LEU A 69 4.907 2.162 -0.622 1.00 32.55 H new ATOM 0 HA LEU A 69 5.217 0.397 1.624 1.00 0.14 H new ATOM 0 HB2 LEU A 69 4.385 0.280 -1.224 1.00 65.31 H new ATOM 0 HB3 LEU A 69 5.112 -1.189 -0.605 1.00 65.31 H new ATOM 0 HG LEU A 69 2.624 -1.136 -0.485 1.00 45.01 H new ATOM 0 HD11 LEU A 69 2.476 -2.005 1.816 1.00 41.33 H new ATOM 0 HD12 LEU A 69 3.922 -2.611 0.973 1.00 41.33 H new ATOM 0 HD13 LEU A 69 4.074 -1.309 2.176 1.00 41.33 H new ATOM 0 HD21 LEU A 69 1.556 0.220 1.273 1.00 2.33 H new ATOM 0 HD22 LEU A 69 3.118 1.002 1.612 1.00 2.33 H new ATOM 0 HD23 LEU A 69 2.330 1.236 0.034 1.00 2.33 H new ATOM 467 N GLN A 70 7.631 0.689 -0.568 1.00 14.14 N ATOM 468 CA GLN A 70 9.022 0.348 -0.839 1.00 24.03 C ATOM 469 C GLN A 70 9.918 0.741 0.333 1.00 74.34 C ATOM 470 O GLN A 70 10.982 0.157 0.536 1.00 1.01 O ATOM 471 CB GLN A 70 9.500 1.042 -2.115 1.00 41.43 C ATOM 472 CG GLN A 70 10.997 0.920 -2.351 1.00 21.11 C ATOM 473 CD GLN A 70 11.442 -0.516 -2.548 1.00 54.11 C ATOM 474 OE1 GLN A 70 10.844 -1.261 -3.326 1.00 22.43 O ATOM 475 NE2 GLN A 70 12.496 -0.911 -1.845 1.00 72.21 N ATOM 0 H GLN A 70 7.245 1.407 -1.181 1.00 14.14 H new ATOM 0 HA GLN A 70 9.085 -0.732 -0.975 1.00 24.03 H new ATOM 0 HB2 GLN A 70 8.971 0.619 -2.969 1.00 41.43 H new ATOM 0 HB3 GLN A 70 9.233 2.098 -2.066 1.00 41.43 H new ATOM 0 HG2 GLN A 70 11.271 1.505 -3.229 1.00 21.11 H new ATOM 0 HG3 GLN A 70 11.531 1.349 -1.503 1.00 21.11 H new ATOM 0 HE21 GLN A 70 12.960 -0.259 -1.212 1.00 72.21 H new ATOM 0 HE22 GLN A 70 12.842 -1.866 -1.937 1.00 72.21 H new ATOM 484 N LYS A 71 9.478 1.733 1.099 1.00 23.12 N ATOM 485 CA LYS A 71 10.238 2.204 2.251 1.00 32.10 C ATOM 486 C LYS A 71 9.765 1.521 3.531 1.00 64.21 C ATOM 487 O LYS A 71 10.576 1.059 4.336 1.00 34.41 O ATOM 488 CB LYS A 71 10.104 3.722 2.391 1.00 20.14 C ATOM 489 CG LYS A 71 11.099 4.333 3.362 1.00 53.13 C ATOM 490 CD LYS A 71 11.109 5.850 3.267 1.00 64.41 C ATOM 491 CE LYS A 71 12.008 6.469 4.328 1.00 75.41 C ATOM 492 NZ LYS A 71 13.449 6.220 4.048 1.00 42.32 N ATOM 0 H LYS A 71 8.599 2.227 0.943 1.00 23.12 H new ATOM 0 HA LYS A 71 11.286 1.951 2.091 1.00 32.10 H new ATOM 0 HB2 LYS A 71 10.236 4.182 1.412 1.00 20.14 H new ATOM 0 HB3 LYS A 71 9.093 3.960 2.722 1.00 20.14 H new ATOM 0 HG2 LYS A 71 10.848 4.033 4.379 1.00 53.13 H new ATOM 0 HG3 LYS A 71 12.097 3.948 3.153 1.00 53.13 H new ATOM 0 HD2 LYS A 71 11.452 6.151 2.277 1.00 64.41 H new ATOM 0 HD3 LYS A 71 10.094 6.230 3.382 1.00 64.41 H new ATOM 0 HE2 LYS A 71 11.828 7.543 4.375 1.00 75.41 H new ATOM 0 HE3 LYS A 71 11.752 6.059 5.305 1.00 75.41 H new ATOM 0 HZ1 LYS A 71 14.028 6.657 4.793 1.00 42.32 H new ATOM 0 HZ2 LYS A 71 13.627 5.196 4.028 1.00 42.32 H new ATOM 0 HZ3 LYS A 71 13.700 6.633 3.127 1.00 42.32 H new ATOM 506 N LEU A 72 8.451 1.460 3.712 1.00 21.44 N ATOM 507 CA LEU A 72 7.870 0.831 4.894 1.00 64.02 C ATOM 508 C LEU A 72 8.093 -0.678 4.873 1.00 13.54 C ATOM 509 O LEU A 72 8.691 -1.239 5.791 1.00 74.15 O ATOM 510 CB LEU A 72 6.373 1.136 4.974 1.00 1.41 C ATOM 511 CG LEU A 72 5.986 2.399 5.744 1.00 51.30 C ATOM 512 CD1 LEU A 72 6.778 3.596 5.239 1.00 24.44 C ATOM 513 CD2 LEU A 72 4.491 2.659 5.625 1.00 71.42 C ATOM 0 H LEU A 72 7.767 1.838 3.056 1.00 21.44 H new ATOM 0 HA LEU A 72 8.366 1.241 5.774 1.00 64.02 H new ATOM 0 HB2 LEU A 72 5.985 1.220 3.959 1.00 1.41 H new ATOM 0 HB3 LEU A 72 5.873 0.285 5.437 1.00 1.41 H new ATOM 0 HG LEU A 72 6.226 2.248 6.796 1.00 51.30 H new ATOM 0 HD11 LEU A 72 6.489 4.486 5.799 1.00 24.44 H new ATOM 0 HD12 LEU A 72 7.843 3.411 5.376 1.00 24.44 H new ATOM 0 HD13 LEU A 72 6.569 3.750 4.180 1.00 24.44 H new ATOM 0 HD21 LEU A 72 4.233 3.562 6.179 1.00 71.42 H new ATOM 0 HD22 LEU A 72 4.227 2.790 4.576 1.00 71.42 H new ATOM 0 HD23 LEU A 72 3.941 1.812 6.035 1.00 71.42 H new ATOM 525 N GLY A 73 7.609 -1.328 3.820 1.00 71.31 N ATOM 526 CA GLY A 73 7.767 -2.766 3.698 1.00 4.24 C ATOM 527 C GLY A 73 6.501 -3.520 4.051 1.00 74.24 C ATOM 528 O GLY A 73 5.398 -3.092 3.707 1.00 41.24 O ATOM 0 H GLY A 73 7.110 -0.885 3.049 1.00 71.31 H new ATOM 0 HA2 GLY A 73 8.059 -3.011 2.677 1.00 4.24 H new ATOM 0 HA3 GLY A 73 8.576 -3.096 4.349 1.00 4.24 H new ATOM 532 N VAL A 74 6.657 -4.647 4.737 1.00 72.54 N ATOM 533 CA VAL A 74 5.516 -5.464 5.135 1.00 70.41 C ATOM 534 C VAL A 74 5.112 -5.177 6.576 1.00 35.02 C ATOM 535 O VAL A 74 3.968 -5.412 6.968 1.00 3.54 O ATOM 536 CB VAL A 74 5.823 -6.967 4.988 1.00 1.24 C ATOM 537 CG1 VAL A 74 4.595 -7.798 5.325 1.00 34.02 C ATOM 538 CG2 VAL A 74 6.316 -7.275 3.583 1.00 41.34 C ATOM 0 H VAL A 74 7.562 -5.016 5.029 1.00 72.54 H new ATOM 0 HA VAL A 74 4.692 -5.203 4.471 1.00 70.41 H new ATOM 0 HB VAL A 74 6.614 -7.229 5.691 1.00 1.24 H new ATOM 0 HG11 VAL A 74 4.831 -8.857 5.216 1.00 34.02 H new ATOM 0 HG12 VAL A 74 4.291 -7.598 6.353 1.00 34.02 H new ATOM 0 HG13 VAL A 74 3.781 -7.536 4.649 1.00 34.02 H new ATOM 0 HG21 VAL A 74 6.528 -8.341 3.497 1.00 41.34 H new ATOM 0 HG22 VAL A 74 5.549 -6.998 2.859 1.00 41.34 H new ATOM 0 HG23 VAL A 74 7.225 -6.707 3.384 1.00 41.34 H new ATOM 548 N GLN A 75 6.056 -4.669 7.360 1.00 50.50 N ATOM 549 CA GLN A 75 5.798 -4.349 8.759 1.00 62.42 C ATOM 550 C GLN A 75 4.796 -3.206 8.881 1.00 43.13 C ATOM 551 O GLN A 75 4.196 -3.003 9.935 1.00 61.01 O ATOM 552 CB GLN A 75 7.101 -3.980 9.469 1.00 24.41 C ATOM 553 CG GLN A 75 8.021 -5.167 9.709 1.00 23.12 C ATOM 554 CD GLN A 75 9.153 -4.844 10.664 1.00 32.41 C ATOM 555 OE1 GLN A 75 9.269 -5.445 11.732 1.00 24.22 O ATOM 556 NE2 GLN A 75 9.996 -3.890 10.284 1.00 73.42 N ATOM 0 H GLN A 75 7.007 -4.470 7.050 1.00 50.50 H new ATOM 0 HA GLN A 75 5.372 -5.232 9.234 1.00 62.42 H new ATOM 0 HB2 GLN A 75 7.630 -3.235 8.875 1.00 24.41 H new ATOM 0 HB3 GLN A 75 6.864 -3.515 10.426 1.00 24.41 H new ATOM 0 HG2 GLN A 75 7.439 -5.998 10.109 1.00 23.12 H new ATOM 0 HG3 GLN A 75 8.437 -5.498 8.757 1.00 23.12 H new ATOM 0 HE21 GLN A 75 9.862 -3.418 9.390 1.00 73.42 H new ATOM 0 HE22 GLN A 75 10.777 -3.630 10.886 1.00 73.42 H new ATOM 565 N ALA A 76 4.623 -2.460 7.794 1.00 23.41 N ATOM 566 CA ALA A 76 3.694 -1.337 7.779 1.00 55.12 C ATOM 567 C ALA A 76 2.316 -1.758 8.280 1.00 53.15 C ATOM 568 O ALA A 76 2.044 -2.946 8.450 1.00 33.51 O ATOM 569 CB ALA A 76 3.593 -0.755 6.377 1.00 70.23 C ATOM 0 H ALA A 76 5.114 -2.613 6.913 1.00 23.41 H new ATOM 0 HA ALA A 76 4.078 -0.570 8.452 1.00 55.12 H new ATOM 0 HB1 ALA A 76 2.896 0.083 6.380 1.00 70.23 H new ATOM 0 HB2 ALA A 76 4.575 -0.409 6.055 1.00 70.23 H new ATOM 0 HB3 ALA A 76 3.236 -1.522 5.690 1.00 70.23 H new ATOM 575 N ASP A 77 1.452 -0.777 8.514 1.00 14.23 N ATOM 576 CA ASP A 77 0.101 -1.045 8.995 1.00 65.11 C ATOM 577 C ASP A 77 -0.919 -0.180 8.263 1.00 44.34 C ATOM 578 O ASP A 77 -0.556 0.729 7.514 1.00 11.12 O ATOM 579 CB ASP A 77 0.015 -0.794 10.502 1.00 62.03 C ATOM 580 CG ASP A 77 1.301 -1.146 11.223 1.00 43.24 C ATOM 581 OD1 ASP A 77 1.639 -2.346 11.282 1.00 71.51 O ATOM 582 OD2 ASP A 77 1.970 -0.219 11.726 1.00 65.34 O ATOM 0 H ASP A 77 1.663 0.212 8.379 1.00 14.23 H new ATOM 0 HA ASP A 77 -0.129 -2.092 8.795 1.00 65.11 H new ATOM 0 HB2 ASP A 77 -0.222 0.255 10.679 1.00 62.03 H new ATOM 0 HB3 ASP A 77 -0.804 -1.381 10.919 1.00 62.03 H new ATOM 588 N THR A 78 -2.197 -0.468 8.482 1.00 53.04 N ATOM 589 CA THR A 78 -3.271 0.281 7.841 1.00 43.42 C ATOM 590 C THR A 78 -3.127 1.777 8.101 1.00 71.13 C ATOM 591 O THR A 78 -3.322 2.594 7.201 1.00 0.14 O ATOM 592 CB THR A 78 -4.654 -0.183 8.335 1.00 31.41 C ATOM 593 OG1 THR A 78 -4.710 -1.614 8.360 1.00 63.22 O ATOM 594 CG2 THR A 78 -5.758 0.357 7.438 1.00 30.42 C ATOM 0 H THR A 78 -2.515 -1.215 9.099 1.00 53.04 H new ATOM 0 HA THR A 78 -3.194 0.090 6.771 1.00 43.42 H new ATOM 0 HB THR A 78 -4.804 0.204 9.343 1.00 31.41 H new ATOM 0 HG1 THR A 78 -5.592 -1.901 8.677 1.00 63.22 H new ATOM 0 HG21 THR A 78 -6.726 0.016 7.807 1.00 30.42 H new ATOM 0 HG22 THR A 78 -5.731 1.447 7.443 1.00 30.42 H new ATOM 0 HG23 THR A 78 -5.610 -0.004 6.420 1.00 30.42 H new ATOM 602 N ASN A 79 -2.785 2.129 9.336 1.00 63.35 N ATOM 603 CA ASN A 79 -2.615 3.527 9.713 1.00 21.13 C ATOM 604 C ASN A 79 -1.355 4.111 9.084 1.00 62.14 C ATOM 605 O ASN A 79 -1.382 5.199 8.508 1.00 3.52 O ATOM 606 CB ASN A 79 -2.547 3.661 11.236 1.00 11.41 C ATOM 607 CG ASN A 79 -2.607 5.106 11.692 1.00 23.13 C ATOM 608 OD1 ASN A 79 -1.595 5.685 12.090 1.00 70.33 O ATOM 609 ND2 ASN A 79 -3.795 5.696 11.637 1.00 33.35 N ATOM 0 H ASN A 79 -2.620 1.465 10.093 1.00 63.35 H new ATOM 0 HA ASN A 79 -3.476 4.084 9.343 1.00 21.13 H new ATOM 0 HB2 ASN A 79 -3.372 3.107 11.684 1.00 11.41 H new ATOM 0 HB3 ASN A 79 -1.624 3.207 11.597 1.00 11.41 H new ATOM 0 HD21 ASN A 79 -3.896 6.667 11.931 1.00 33.35 H new ATOM 0 HD22 ASN A 79 -4.607 5.178 11.300 1.00 33.35 H new ATOM 616 N THR A 80 -0.250 3.380 9.196 1.00 50.33 N ATOM 617 CA THR A 80 1.021 3.825 8.639 1.00 50.13 C ATOM 618 C THR A 80 0.872 4.214 7.172 1.00 23.41 C ATOM 619 O THR A 80 1.224 5.325 6.775 1.00 11.12 O ATOM 620 CB THR A 80 2.101 2.734 8.762 1.00 42.22 C ATOM 621 OG1 THR A 80 1.915 1.994 9.974 1.00 51.43 O ATOM 622 CG2 THR A 80 3.494 3.347 8.745 1.00 12.41 C ATOM 0 H THR A 80 -0.210 2.477 9.668 1.00 50.33 H new ATOM 0 HA THR A 80 1.330 4.698 9.214 1.00 50.13 H new ATOM 0 HB THR A 80 2.006 2.062 7.909 1.00 42.22 H new ATOM 0 HG1 THR A 80 2.614 1.312 10.051 1.00 51.43 H new ATOM 0 HG21 THR A 80 4.240 2.557 8.833 1.00 12.41 H new ATOM 0 HG22 THR A 80 3.644 3.885 7.809 1.00 12.41 H new ATOM 0 HG23 THR A 80 3.597 4.039 9.581 1.00 12.41 H new ATOM 630 N VAL A 81 0.349 3.292 6.370 1.00 14.01 N ATOM 631 CA VAL A 81 0.152 3.539 4.947 1.00 74.30 C ATOM 632 C VAL A 81 -0.607 4.841 4.715 1.00 73.32 C ATOM 633 O VAL A 81 -0.112 5.751 4.050 1.00 43.32 O ATOM 634 CB VAL A 81 -0.616 2.383 4.277 1.00 20.14 C ATOM 635 CG1 VAL A 81 -0.699 2.597 2.774 1.00 43.30 C ATOM 636 CG2 VAL A 81 0.042 1.050 4.599 1.00 30.35 C ATOM 0 H VAL A 81 0.054 2.367 6.682 1.00 14.01 H new ATOM 0 HA VAL A 81 1.143 3.615 4.499 1.00 74.30 H new ATOM 0 HB VAL A 81 -1.631 2.366 4.673 1.00 20.14 H new ATOM 0 HG11 VAL A 81 -1.245 1.771 2.318 1.00 43.30 H new ATOM 0 HG12 VAL A 81 -1.219 3.533 2.568 1.00 43.30 H new ATOM 0 HG13 VAL A 81 0.307 2.641 2.357 1.00 43.30 H new ATOM 0 HG21 VAL A 81 -0.513 0.245 4.118 1.00 30.35 H new ATOM 0 HG22 VAL A 81 1.068 1.053 4.232 1.00 30.35 H new ATOM 0 HG23 VAL A 81 0.043 0.896 5.678 1.00 30.35 H new ATOM 646 N LEU A 82 -1.812 4.923 5.269 1.00 60.24 N ATOM 647 CA LEU A 82 -2.642 6.114 5.123 1.00 1.20 C ATOM 648 C LEU A 82 -1.869 7.366 5.522 1.00 14.43 C ATOM 649 O LEU A 82 -1.849 8.356 4.791 1.00 61.10 O ATOM 650 CB LEU A 82 -3.906 5.987 5.975 1.00 61.23 C ATOM 651 CG LEU A 82 -4.823 4.809 5.642 1.00 21.32 C ATOM 652 CD1 LEU A 82 -5.594 4.368 6.877 1.00 2.50 C ATOM 653 CD2 LEU A 82 -5.779 5.178 4.519 1.00 53.35 C ATOM 0 H LEU A 82 -2.236 4.179 5.823 1.00 60.24 H new ATOM 0 HA LEU A 82 -2.927 6.203 4.075 1.00 1.20 H new ATOM 0 HB2 LEU A 82 -3.609 5.906 7.021 1.00 61.23 H new ATOM 0 HB3 LEU A 82 -4.480 6.908 5.877 1.00 61.23 H new ATOM 0 HG LEU A 82 -4.205 3.976 5.307 1.00 21.32 H new ATOM 0 HD11 LEU A 82 -6.241 3.529 6.621 1.00 2.50 H new ATOM 0 HD12 LEU A 82 -4.893 4.062 7.654 1.00 2.50 H new ATOM 0 HD13 LEU A 82 -6.201 5.196 7.242 1.00 2.50 H new ATOM 0 HD21 LEU A 82 -6.424 4.328 4.296 1.00 53.35 H new ATOM 0 HD22 LEU A 82 -6.391 6.026 4.826 1.00 53.35 H new ATOM 0 HD23 LEU A 82 -5.209 5.445 3.629 1.00 53.35 H new ATOM 665 N GLY A 83 -1.233 7.316 6.688 1.00 4.22 N ATOM 666 CA GLY A 83 -0.465 8.453 7.165 1.00 31.01 C ATOM 667 C GLY A 83 0.533 8.950 6.138 1.00 31.10 C ATOM 668 O GLY A 83 0.610 10.148 5.867 1.00 33.53 O ATOM 0 H GLY A 83 -1.235 6.509 7.312 1.00 4.22 H new ATOM 0 HA2 GLY A 83 -1.146 9.263 7.427 1.00 31.01 H new ATOM 0 HA3 GLY A 83 0.064 8.174 8.076 1.00 31.01 H new ATOM 672 N GLU A 84 1.300 8.027 5.565 1.00 3.11 N ATOM 673 CA GLU A 84 2.300 8.380 4.564 1.00 23.04 C ATOM 674 C GLU A 84 1.683 9.224 3.453 1.00 75.21 C ATOM 675 O GLU A 84 2.282 10.195 2.989 1.00 1.13 O ATOM 676 CB GLU A 84 2.928 7.117 3.971 1.00 25.03 C ATOM 677 CG GLU A 84 3.746 6.317 4.972 1.00 14.41 C ATOM 678 CD GLU A 84 5.042 7.007 5.349 1.00 1.14 C ATOM 679 OE1 GLU A 84 5.030 7.805 6.310 1.00 24.22 O ATOM 680 OE2 GLU A 84 6.068 6.749 4.686 1.00 31.21 O ATOM 0 H GLU A 84 1.248 7.031 5.777 1.00 3.11 H new ATOM 0 HA GLU A 84 3.076 8.967 5.054 1.00 23.04 H new ATOM 0 HB2 GLU A 84 2.138 6.482 3.570 1.00 25.03 H new ATOM 0 HB3 GLU A 84 3.567 7.398 3.134 1.00 25.03 H new ATOM 0 HG2 GLU A 84 3.152 6.151 5.871 1.00 14.41 H new ATOM 0 HG3 GLU A 84 3.970 5.336 4.552 1.00 14.41 H new ATOM 688 N LEU A 85 0.481 8.847 3.030 1.00 41.51 N ATOM 689 CA LEU A 85 -0.218 9.568 1.972 1.00 74.00 C ATOM 690 C LEU A 85 -0.821 10.864 2.504 1.00 43.42 C ATOM 691 O LEU A 85 -0.915 11.859 1.783 1.00 33.24 O ATOM 692 CB LEU A 85 -1.318 8.691 1.371 1.00 23.51 C ATOM 693 CG LEU A 85 -0.911 7.264 1.002 1.00 35.51 C ATOM 694 CD1 LEU A 85 -2.141 6.399 0.778 1.00 74.13 C ATOM 695 CD2 LEU A 85 -0.025 7.264 -0.235 1.00 20.24 C ATOM 0 H LEU A 85 -0.029 8.047 3.403 1.00 41.51 H new ATOM 0 HA LEU A 85 0.506 9.816 1.196 1.00 74.00 H new ATOM 0 HB2 LEU A 85 -2.143 8.640 2.081 1.00 23.51 H new ATOM 0 HB3 LEU A 85 -1.698 9.182 0.475 1.00 23.51 H new ATOM 0 HG LEU A 85 -0.342 6.844 1.832 1.00 35.51 H new ATOM 0 HD11 LEU A 85 -1.831 5.387 0.516 1.00 74.13 H new ATOM 0 HD12 LEU A 85 -2.738 6.372 1.690 1.00 74.13 H new ATOM 0 HD13 LEU A 85 -2.737 6.817 -0.033 1.00 74.13 H new ATOM 0 HD21 LEU A 85 0.255 6.240 -0.482 1.00 20.24 H new ATOM 0 HD22 LEU A 85 -0.568 7.704 -1.071 1.00 20.24 H new ATOM 0 HD23 LEU A 85 0.874 7.848 -0.039 1.00 20.24 H new ATOM 707 N VAL A 86 -1.225 10.849 3.770 1.00 21.11 N ATOM 708 CA VAL A 86 -1.815 12.024 4.400 1.00 74.03 C ATOM 709 C VAL A 86 -0.783 13.132 4.570 1.00 4.55 C ATOM 710 O VAL A 86 -1.126 14.313 4.635 1.00 73.05 O ATOM 711 CB VAL A 86 -2.416 11.681 5.775 1.00 34.35 C ATOM 712 CG1 VAL A 86 -2.994 12.926 6.431 1.00 73.02 C ATOM 713 CG2 VAL A 86 -3.477 10.599 5.637 1.00 13.44 C ATOM 0 H VAL A 86 -1.154 10.035 4.380 1.00 21.11 H new ATOM 0 HA VAL A 86 -2.611 12.371 3.741 1.00 74.03 H new ATOM 0 HB VAL A 86 -1.621 11.299 6.415 1.00 34.35 H new ATOM 0 HG11 VAL A 86 -3.414 12.664 7.402 1.00 73.02 H new ATOM 0 HG12 VAL A 86 -2.205 13.666 6.565 1.00 73.02 H new ATOM 0 HG13 VAL A 86 -3.777 13.341 5.797 1.00 73.02 H new ATOM 0 HG21 VAL A 86 -3.891 10.369 6.618 1.00 13.44 H new ATOM 0 HG22 VAL A 86 -4.273 10.951 4.981 1.00 13.44 H new ATOM 0 HG23 VAL A 86 -3.028 9.701 5.213 1.00 13.44 H new