USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=10 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+ 121:sc= -0.0961 (180deg=-0.501) USER MOD Single : A 57 LYS NZ :NH3+ -165:sc= -0.0789 (180deg=-0.331) 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= -0.0154 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=-0.38) USER MOD Single : A 71 LYS NZ :NH3+ -154:sc= -0.121 (180deg=-0.648) USER MOD Single : A 75 GLN : amide:sc= -0.107 X(o=-0.11,f=-0.095) USER MOD Single : A 78 THR OG1 : rot 180:sc= 0.00732 USER MOD Single : A 79 ASN : amide:sc=-0.00484 X(o=-0.0048,f=-0.43) USER MOD Single : A 80 THR OG1 : rot 123:sc= 0.509 USER MOD ----------------------------------------------------------------- ATOM 151 N LYS A 51 -2.106 -5.095 -0.812 1.00 52.42 N ATOM 152 CA LYS A 51 -1.783 -3.863 -0.102 1.00 42.35 C ATOM 153 C LYS A 51 -1.642 -2.695 -1.075 1.00 14.14 C ATOM 154 O LYS A 51 -2.040 -1.570 -0.771 1.00 40.20 O ATOM 155 CB LYS A 51 -0.489 -4.034 0.696 1.00 5.52 C ATOM 156 CG LYS A 51 -0.717 -4.387 2.155 1.00 33.40 C ATOM 157 CD LYS A 51 0.478 -4.007 3.015 1.00 70.42 C ATOM 158 CE LYS A 51 0.504 -4.799 4.313 1.00 51.42 C ATOM 159 NZ LYS A 51 0.720 -6.253 4.072 1.00 53.55 N ATOM 0 HA LYS A 51 -2.600 -3.644 0.585 1.00 42.35 H new ATOM 0 HB2 LYS A 51 0.114 -4.815 0.232 1.00 5.52 H new ATOM 0 HB3 LYS A 51 0.087 -3.111 0.640 1.00 5.52 H new ATOM 0 HG2 LYS A 51 -1.607 -3.874 2.520 1.00 33.40 H new ATOM 0 HG3 LYS A 51 -0.906 -5.457 2.246 1.00 33.40 H new ATOM 0 HD2 LYS A 51 1.399 -4.186 2.460 1.00 70.42 H new ATOM 0 HD3 LYS A 51 0.442 -2.941 3.239 1.00 70.42 H new ATOM 0 HE2 LYS A 51 1.296 -4.416 4.956 1.00 51.42 H new ATOM 0 HE3 LYS A 51 -0.436 -4.655 4.845 1.00 51.42 H new ATOM 0 HZ1 LYS A 51 1.581 -6.563 4.566 1.00 53.55 H new ATOM 0 HZ2 LYS A 51 -0.096 -6.789 4.429 1.00 53.55 H new ATOM 0 HZ3 LYS A 51 0.826 -6.424 3.052 1.00 53.55 H new ATOM 173 N VAL A 52 -1.075 -2.971 -2.245 1.00 72.12 N ATOM 174 CA VAL A 52 -0.885 -1.944 -3.263 1.00 30.15 C ATOM 175 C VAL A 52 -2.128 -1.794 -4.132 1.00 24.11 C ATOM 176 O VAL A 52 -2.674 -0.699 -4.269 1.00 32.02 O ATOM 177 CB VAL A 52 0.323 -2.264 -4.163 1.00 51.14 C ATOM 178 CG1 VAL A 52 0.531 -1.161 -5.191 1.00 33.03 C ATOM 179 CG2 VAL A 52 1.576 -2.465 -3.324 1.00 13.53 C ATOM 0 H VAL A 52 -0.739 -3.897 -2.512 1.00 72.12 H new ATOM 0 HA VAL A 52 -0.699 -1.007 -2.737 1.00 30.15 H new ATOM 0 HB VAL A 52 0.119 -3.192 -4.697 1.00 51.14 H new ATOM 0 HG11 VAL A 52 1.389 -1.405 -5.818 1.00 33.03 H new ATOM 0 HG12 VAL A 52 -0.359 -1.071 -5.813 1.00 33.03 H new ATOM 0 HG13 VAL A 52 0.713 -0.216 -4.679 1.00 33.03 H new ATOM 0 HG21 VAL A 52 2.419 -2.690 -3.977 1.00 13.53 H new ATOM 0 HG22 VAL A 52 1.786 -1.556 -2.761 1.00 13.53 H new ATOM 0 HG23 VAL A 52 1.422 -3.293 -2.632 1.00 13.53 H new ATOM 189 N ASP A 53 -2.571 -2.901 -4.717 1.00 22.23 N ATOM 190 CA ASP A 53 -3.751 -2.895 -5.573 1.00 34.20 C ATOM 191 C ASP A 53 -4.928 -2.226 -4.869 1.00 32.24 C ATOM 192 O ASP A 53 -5.788 -1.623 -5.512 1.00 71.21 O ATOM 193 CB ASP A 53 -4.125 -4.323 -5.974 1.00 55.50 C ATOM 194 CG ASP A 53 -4.988 -4.366 -7.219 1.00 71.42 C ATOM 195 OD1 ASP A 53 -4.537 -4.938 -8.235 1.00 20.53 O ATOM 196 OD2 ASP A 53 -6.115 -3.830 -7.180 1.00 22.44 O ATOM 0 H ASP A 53 -2.130 -3.815 -4.614 1.00 22.23 H new ATOM 0 HA ASP A 53 -3.515 -2.325 -6.471 1.00 34.20 H new ATOM 0 HB2 ASP A 53 -3.216 -4.899 -6.145 1.00 55.50 H new ATOM 0 HB3 ASP A 53 -4.655 -4.802 -5.151 1.00 55.50 H new ATOM 202 N PHE A 54 -4.961 -2.338 -3.546 1.00 4.14 N ATOM 203 CA PHE A 54 -6.034 -1.747 -2.754 1.00 3.21 C ATOM 204 C PHE A 54 -6.080 -0.233 -2.946 1.00 23.34 C ATOM 205 O PHE A 54 -7.011 0.298 -3.550 1.00 55.45 O ATOM 206 CB PHE A 54 -5.846 -2.079 -1.272 1.00 62.31 C ATOM 207 CG PHE A 54 -6.944 -1.550 -0.395 1.00 41.33 C ATOM 208 CD1 PHE A 54 -6.882 -0.262 0.114 1.00 65.14 C ATOM 209 CD2 PHE A 54 -8.039 -2.338 -0.081 1.00 50.33 C ATOM 210 CE1 PHE A 54 -7.891 0.228 0.922 1.00 72.15 C ATOM 211 CE2 PHE A 54 -9.051 -1.853 0.726 1.00 63.20 C ATOM 212 CZ PHE A 54 -8.978 -0.569 1.228 1.00 64.34 C ATOM 0 H PHE A 54 -4.257 -2.833 -2.999 1.00 4.14 H new ATOM 0 HA PHE A 54 -6.979 -2.169 -3.096 1.00 3.21 H new ATOM 0 HB2 PHE A 54 -5.788 -3.161 -1.155 1.00 62.31 H new ATOM 0 HB3 PHE A 54 -4.894 -1.670 -0.934 1.00 62.31 H new ATOM 0 HD1 PHE A 54 -6.036 0.366 -0.123 1.00 65.14 H new ATOM 0 HD2 PHE A 54 -8.103 -3.343 -0.471 1.00 50.33 H new ATOM 0 HE1 PHE A 54 -7.830 1.233 1.314 1.00 72.15 H new ATOM 0 HE2 PHE A 54 -9.899 -2.478 0.964 1.00 63.20 H new ATOM 0 HZ PHE A 54 -9.768 -0.188 1.858 1.00 64.34 H new ATOM 222 N PHE A 55 -5.068 0.453 -2.426 1.00 14.35 N ATOM 223 CA PHE A 55 -4.994 1.906 -2.537 1.00 21.40 C ATOM 224 C PHE A 55 -4.921 2.335 -4.000 1.00 52.21 C ATOM 225 O PHE A 55 -5.246 3.474 -4.340 1.00 63.41 O ATOM 226 CB PHE A 55 -3.775 2.435 -1.777 1.00 74.23 C ATOM 227 CG PHE A 55 -3.993 2.539 -0.295 1.00 22.13 C ATOM 228 CD1 PHE A 55 -4.622 3.648 0.250 1.00 25.44 C ATOM 229 CD2 PHE A 55 -3.568 1.529 0.554 1.00 40.31 C ATOM 230 CE1 PHE A 55 -4.824 3.746 1.614 1.00 22.04 C ATOM 231 CE2 PHE A 55 -3.768 1.623 1.919 1.00 45.15 C ATOM 232 CZ PHE A 55 -4.395 2.733 2.450 1.00 72.25 C ATOM 0 H PHE A 55 -4.289 0.028 -1.924 1.00 14.35 H new ATOM 0 HA PHE A 55 -5.898 2.327 -2.097 1.00 21.40 H new ATOM 0 HB2 PHE A 55 -2.926 1.779 -1.966 1.00 74.23 H new ATOM 0 HB3 PHE A 55 -3.512 3.418 -2.168 1.00 74.23 H new ATOM 0 HD1 PHE A 55 -4.958 4.444 -0.398 1.00 25.44 H new ATOM 0 HD2 PHE A 55 -3.075 0.659 0.145 1.00 40.31 H new ATOM 0 HE1 PHE A 55 -5.317 4.614 2.026 1.00 22.04 H new ATOM 0 HE2 PHE A 55 -3.434 0.828 2.570 1.00 45.15 H new ATOM 0 HZ PHE A 55 -4.550 2.809 3.516 1.00 72.25 H new ATOM 242 N ARG A 56 -4.492 1.417 -4.859 1.00 51.12 N ATOM 243 CA ARG A 56 -4.375 1.702 -6.285 1.00 22.53 C ATOM 244 C ARG A 56 -5.744 1.970 -6.900 1.00 33.11 C ATOM 245 O ARG A 56 -5.857 2.654 -7.918 1.00 2.52 O ATOM 246 CB ARG A 56 -3.700 0.532 -7.005 1.00 53.42 C ATOM 247 CG ARG A 56 -2.188 0.512 -6.852 1.00 15.54 C ATOM 248 CD ARG A 56 -1.502 1.241 -7.996 1.00 70.11 C ATOM 249 NE ARG A 56 -0.154 0.734 -8.238 1.00 25.30 N ATOM 250 CZ ARG A 56 0.101 -0.393 -8.894 1.00 0.30 C ATOM 251 NH1 ARG A 56 -0.895 -1.126 -9.372 1.00 10.31 N ATOM 252 NH2 ARG A 56 1.354 -0.788 -9.074 1.00 4.55 N ATOM 0 H ARG A 56 -4.220 0.470 -4.594 1.00 51.12 H new ATOM 0 HA ARG A 56 -3.762 2.596 -6.403 1.00 22.53 H new ATOM 0 HB2 ARG A 56 -4.108 -0.403 -6.621 1.00 53.42 H new ATOM 0 HB3 ARG A 56 -3.949 0.577 -8.065 1.00 53.42 H new ATOM 0 HG2 ARG A 56 -1.911 0.976 -5.905 1.00 15.54 H new ATOM 0 HG3 ARG A 56 -1.839 -0.520 -6.815 1.00 15.54 H new ATOM 0 HD2 ARG A 56 -2.098 1.134 -8.903 1.00 70.11 H new ATOM 0 HD3 ARG A 56 -1.453 2.306 -7.770 1.00 70.11 H new ATOM 0 HE ARG A 56 0.635 1.275 -7.884 1.00 25.30 H new ATOM 0 HH11 ARG A 56 -1.860 -0.825 -9.237 1.00 10.31 H new ATOM 0 HH12 ARG A 56 -0.696 -1.991 -9.875 1.00 10.31 H new ATOM 0 HH21 ARG A 56 2.123 -0.227 -8.709 1.00 4.55 H new ATOM 0 HH22 ARG A 56 1.549 -1.653 -9.578 1.00 4.55 H new ATOM 266 N LYS A 57 -6.784 1.426 -6.277 1.00 20.22 N ATOM 267 CA LYS A 57 -8.148 1.606 -6.762 1.00 41.34 C ATOM 268 C LYS A 57 -8.824 2.778 -6.059 1.00 52.22 C ATOM 269 O LYS A 57 -9.786 3.351 -6.571 1.00 54.45 O ATOM 270 CB LYS A 57 -8.962 0.328 -6.545 1.00 3.13 C ATOM 271 CG LYS A 57 -9.587 0.233 -5.164 1.00 54.32 C ATOM 272 CD LYS A 57 -9.604 -1.199 -4.656 1.00 44.32 C ATOM 273 CE LYS A 57 -10.448 -2.097 -5.546 1.00 62.33 C ATOM 274 NZ LYS A 57 -11.834 -1.575 -5.705 1.00 70.21 N ATOM 0 H LYS A 57 -6.708 0.856 -5.434 1.00 20.22 H new ATOM 0 HA LYS A 57 -8.102 1.822 -7.829 1.00 41.34 H new ATOM 0 HB2 LYS A 57 -9.751 0.277 -7.296 1.00 3.13 H new ATOM 0 HB3 LYS A 57 -8.316 -0.536 -6.703 1.00 3.13 H new ATOM 0 HG2 LYS A 57 -9.030 0.860 -4.468 1.00 54.32 H new ATOM 0 HG3 LYS A 57 -10.605 0.620 -5.197 1.00 54.32 H new ATOM 0 HD2 LYS A 57 -8.585 -1.583 -4.613 1.00 44.32 H new ATOM 0 HD3 LYS A 57 -9.996 -1.221 -3.639 1.00 44.32 H new ATOM 0 HE2 LYS A 57 -9.978 -2.183 -6.526 1.00 62.33 H new ATOM 0 HE3 LYS A 57 -10.484 -3.100 -5.120 1.00 62.33 H new ATOM 0 HZ1 LYS A 57 -12.444 -2.322 -6.095 1.00 70.21 H new ATOM 0 HZ2 LYS A 57 -12.201 -1.277 -4.779 1.00 70.21 H new ATOM 0 HZ3 LYS A 57 -11.826 -0.761 -6.352 1.00 70.21 H new ATOM 288 N LEU A 58 -8.315 3.131 -4.884 1.00 31.11 N ATOM 289 CA LEU A 58 -8.871 4.236 -4.110 1.00 44.01 C ATOM 290 C LEU A 58 -8.742 5.552 -4.872 1.00 61.02 C ATOM 291 O LEU A 58 -9.457 6.514 -4.595 1.00 33.03 O ATOM 292 CB LEU A 58 -8.161 4.346 -2.759 1.00 72.24 C ATOM 293 CG LEU A 58 -8.820 3.606 -1.594 1.00 74.12 C ATOM 294 CD1 LEU A 58 -10.172 4.221 -1.267 1.00 30.14 C ATOM 295 CD2 LEU A 58 -8.971 2.127 -1.919 1.00 24.44 C ATOM 0 H LEU A 58 -7.518 2.668 -4.446 1.00 31.11 H new ATOM 0 HA LEU A 58 -9.929 4.035 -3.943 1.00 44.01 H new ATOM 0 HB2 LEU A 58 -7.144 3.971 -2.874 1.00 72.24 H new ATOM 0 HB3 LEU A 58 -8.084 5.401 -2.496 1.00 72.24 H new ATOM 0 HG LEU A 58 -8.178 3.702 -0.718 1.00 74.12 H new ATOM 0 HD11 LEU A 58 -10.626 3.681 -0.436 1.00 30.14 H new ATOM 0 HD12 LEU A 58 -10.039 5.267 -0.991 1.00 30.14 H new ATOM 0 HD13 LEU A 58 -10.822 4.156 -2.140 1.00 30.14 H new ATOM 0 HD21 LEU A 58 -9.442 1.616 -1.079 1.00 24.44 H new ATOM 0 HD22 LEU A 58 -9.591 2.011 -2.808 1.00 24.44 H new ATOM 0 HD23 LEU A 58 -7.988 1.693 -2.103 1.00 24.44 H new ATOM 307 N GLY A 59 -7.828 5.585 -5.836 1.00 63.14 N ATOM 308 CA GLY A 59 -7.624 6.786 -6.626 1.00 12.44 C ATOM 309 C GLY A 59 -6.286 7.443 -6.348 1.00 35.34 C ATOM 310 O GLY A 59 -6.102 8.630 -6.617 1.00 23.31 O ATOM 0 H GLY A 59 -7.224 4.801 -6.085 1.00 63.14 H new ATOM 0 HA2 GLY A 59 -7.689 6.536 -7.685 1.00 12.44 H new ATOM 0 HA3 GLY A 59 -8.424 7.496 -6.416 1.00 12.44 H new ATOM 314 N TYR A 60 -5.351 6.670 -5.807 1.00 0.04 N ATOM 315 CA TYR A 60 -4.025 7.184 -5.488 1.00 63.10 C ATOM 316 C TYR A 60 -3.068 6.987 -6.661 1.00 20.23 C ATOM 317 O TYR A 60 -3.394 6.308 -7.634 1.00 63.42 O ATOM 318 CB TYR A 60 -3.471 6.491 -4.242 1.00 75.30 C ATOM 319 CG TYR A 60 -3.946 7.108 -2.946 1.00 24.53 C ATOM 320 CD1 TYR A 60 -3.429 8.317 -2.498 1.00 71.34 C ATOM 321 CD2 TYR A 60 -4.912 6.480 -2.168 1.00 73.52 C ATOM 322 CE1 TYR A 60 -3.859 8.883 -1.314 1.00 13.14 C ATOM 323 CE2 TYR A 60 -5.349 7.039 -0.983 1.00 31.14 C ATOM 324 CZ TYR A 60 -4.820 8.240 -0.559 1.00 52.03 C ATOM 325 OH TYR A 60 -5.252 8.802 0.620 1.00 71.51 O ATOM 0 H TYR A 60 -5.487 5.685 -5.580 1.00 0.04 H new ATOM 0 HA TYR A 60 -4.116 8.252 -5.291 1.00 63.10 H new ATOM 0 HB2 TYR A 60 -3.760 5.440 -4.262 1.00 75.30 H new ATOM 0 HB3 TYR A 60 -2.382 6.523 -4.272 1.00 75.30 H new ATOM 0 HD1 TYR A 60 -2.678 8.823 -3.086 1.00 71.34 H new ATOM 0 HD2 TYR A 60 -5.328 5.539 -2.496 1.00 73.52 H new ATOM 0 HE1 TYR A 60 -3.446 9.823 -0.980 1.00 13.14 H new ATOM 0 HE2 TYR A 60 -6.101 6.538 -0.391 1.00 31.14 H new ATOM 0 HH TYR A 60 -5.930 8.224 1.028 1.00 71.51 H new ATOM 335 N SER A 61 -1.886 7.586 -6.558 1.00 2.11 N ATOM 336 CA SER A 61 -0.882 7.481 -7.611 1.00 22.43 C ATOM 337 C SER A 61 0.032 6.283 -7.370 1.00 25.42 C ATOM 338 O SER A 61 0.465 6.034 -6.245 1.00 33.03 O ATOM 339 CB SER A 61 -0.053 8.763 -7.683 1.00 44.24 C ATOM 340 OG SER A 61 0.066 9.219 -9.020 1.00 14.43 O ATOM 0 H SER A 61 -1.600 8.149 -5.757 1.00 2.11 H new ATOM 0 HA SER A 61 -1.398 7.338 -8.560 1.00 22.43 H new ATOM 0 HB2 SER A 61 -0.519 9.536 -7.072 1.00 44.24 H new ATOM 0 HB3 SER A 61 0.938 8.583 -7.267 1.00 44.24 H new ATOM 0 HG SER A 61 0.599 10.041 -9.039 1.00 14.43 H new ATOM 346 N SER A 62 0.323 5.544 -8.436 1.00 41.42 N ATOM 347 CA SER A 62 1.182 4.370 -8.343 1.00 5.24 C ATOM 348 C SER A 62 2.543 4.739 -7.759 1.00 40.05 C ATOM 349 O SER A 62 3.106 3.999 -6.952 1.00 65.31 O ATOM 350 CB SER A 62 1.362 3.732 -9.721 1.00 61.43 C ATOM 351 OG SER A 62 2.122 4.568 -10.576 1.00 23.12 O ATOM 0 H SER A 62 -0.024 5.738 -9.375 1.00 41.42 H new ATOM 0 HA SER A 62 0.703 3.651 -7.679 1.00 5.24 H new ATOM 0 HB2 SER A 62 1.858 2.767 -9.616 1.00 61.43 H new ATOM 0 HB3 SER A 62 0.386 3.542 -10.167 1.00 61.43 H new ATOM 0 HG SER A 62 2.224 4.136 -11.450 1.00 23.12 H new ATOM 357 N SER A 63 3.066 5.889 -8.174 1.00 30.02 N ATOM 358 CA SER A 63 4.362 6.355 -7.696 1.00 3.00 C ATOM 359 C SER A 63 4.354 6.525 -6.180 1.00 22.05 C ATOM 360 O SER A 63 5.402 6.490 -5.536 1.00 35.00 O ATOM 361 CB SER A 63 4.730 7.680 -8.367 1.00 4.30 C ATOM 362 OG SER A 63 6.132 7.890 -8.348 1.00 32.22 O ATOM 0 H SER A 63 2.612 6.514 -8.840 1.00 30.02 H new ATOM 0 HA SER A 63 5.108 5.604 -7.956 1.00 3.00 H new ATOM 0 HB2 SER A 63 4.373 7.681 -9.397 1.00 4.30 H new ATOM 0 HB3 SER A 63 4.229 8.502 -7.855 1.00 4.30 H new ATOM 0 HG SER A 63 6.341 8.742 -8.784 1.00 32.22 H new ATOM 368 N GLU A 64 3.163 6.709 -5.618 1.00 2.11 N ATOM 369 CA GLU A 64 3.018 6.885 -4.178 1.00 31.24 C ATOM 370 C GLU A 64 2.807 5.543 -3.484 1.00 61.34 C ATOM 371 O GLU A 64 3.561 5.172 -2.583 1.00 34.42 O ATOM 372 CB GLU A 64 1.846 7.820 -3.872 1.00 3.11 C ATOM 373 CG GLU A 64 1.850 9.092 -4.703 1.00 33.12 C ATOM 374 CD GLU A 64 1.875 10.346 -3.851 1.00 54.13 C ATOM 375 OE1 GLU A 64 2.982 10.856 -3.581 1.00 41.43 O ATOM 376 OE2 GLU A 64 0.789 10.817 -3.454 1.00 74.44 O ATOM 0 H GLU A 64 2.286 6.740 -6.138 1.00 2.11 H new ATOM 0 HA GLU A 64 3.938 7.330 -3.798 1.00 31.24 H new ATOM 0 HB2 GLU A 64 0.911 7.286 -4.045 1.00 3.11 H new ATOM 0 HB3 GLU A 64 1.871 8.086 -2.815 1.00 3.11 H new ATOM 0 HG2 GLU A 64 2.718 9.088 -5.362 1.00 33.12 H new ATOM 0 HG3 GLU A 64 0.966 9.108 -5.340 1.00 33.12 H new ATOM 384 N ILE A 65 1.777 4.819 -3.909 1.00 71.02 N ATOM 385 CA ILE A 65 1.466 3.518 -3.331 1.00 12.54 C ATOM 386 C ILE A 65 2.646 2.561 -3.464 1.00 11.53 C ATOM 387 O ILE A 65 2.849 1.687 -2.620 1.00 42.51 O ATOM 388 CB ILE A 65 0.229 2.886 -3.996 1.00 2.33 C ATOM 389 CG1 ILE A 65 -0.989 3.797 -3.827 1.00 42.11 C ATOM 390 CG2 ILE A 65 -0.045 1.511 -3.406 1.00 43.24 C ATOM 391 CD1 ILE A 65 -1.920 3.787 -5.019 1.00 42.43 C ATOM 0 H ILE A 65 1.143 5.112 -4.652 1.00 71.02 H new ATOM 0 HA ILE A 65 1.254 3.685 -2.275 1.00 12.54 H new ATOM 0 HB ILE A 65 0.427 2.769 -5.062 1.00 2.33 H new ATOM 0 HG12 ILE A 65 -1.543 3.489 -2.941 1.00 42.11 H new ATOM 0 HG13 ILE A 65 -0.648 4.817 -3.651 1.00 42.11 H new ATOM 0 HG21 ILE A 65 -0.922 1.077 -3.886 1.00 43.24 H new ATOM 0 HG22 ILE A 65 0.817 0.865 -3.573 1.00 43.24 H new ATOM 0 HG23 ILE A 65 -0.226 1.604 -2.335 1.00 43.24 H new ATOM 0 HD11 ILE A 65 -2.761 4.455 -4.830 1.00 42.43 H new ATOM 0 HD12 ILE A 65 -1.381 4.124 -5.904 1.00 42.43 H new ATOM 0 HD13 ILE A 65 -2.290 2.775 -5.183 1.00 42.43 H new ATOM 403 N HIS A 66 3.423 2.734 -4.528 1.00 20.21 N ATOM 404 CA HIS A 66 4.586 1.886 -4.771 1.00 12.03 C ATOM 405 C HIS A 66 5.795 2.385 -3.985 1.00 35.22 C ATOM 406 O HIS A 66 6.693 1.612 -3.652 1.00 61.03 O ATOM 407 CB HIS A 66 4.913 1.849 -6.264 1.00 23.20 C ATOM 408 CG HIS A 66 5.669 0.626 -6.680 1.00 61.25 C ATOM 409 ND1 HIS A 66 6.974 0.662 -7.125 1.00 1.24 N ATOM 410 CD2 HIS A 66 5.298 -0.675 -6.717 1.00 74.44 C ATOM 411 CE1 HIS A 66 7.372 -0.563 -7.418 1.00 53.43 C ATOM 412 NE2 HIS A 66 6.374 -1.394 -7.180 1.00 12.34 N ATOM 0 H HIS A 66 3.269 3.453 -5.235 1.00 20.21 H new ATOM 0 HA HIS A 66 4.347 0.877 -4.434 1.00 12.03 H new ATOM 0 HB2 HIS A 66 3.985 1.903 -6.833 1.00 23.20 H new ATOM 0 HB3 HIS A 66 5.497 2.733 -6.522 1.00 23.20 H new ATOM 0 HD2 HIS A 66 4.335 -1.074 -6.435 1.00 74.44 H new ATOM 0 HE1 HIS A 66 8.348 -0.838 -7.789 1.00 53.43 H new ATOM 0 HE2 HIS A 66 6.398 -2.404 -7.317 1.00 12.34 H new ATOM 421 N SER A 67 5.811 3.681 -3.692 1.00 52.24 N ATOM 422 CA SER A 67 6.911 4.284 -2.950 1.00 64.30 C ATOM 423 C SER A 67 6.785 3.991 -1.458 1.00 1.25 C ATOM 424 O SER A 67 7.678 3.400 -0.852 1.00 21.14 O ATOM 425 CB SER A 67 6.945 5.796 -3.184 1.00 3.04 C ATOM 426 OG SER A 67 7.886 6.423 -2.330 1.00 22.21 O ATOM 0 H SER A 67 5.074 4.334 -3.958 1.00 52.24 H new ATOM 0 HA SER A 67 7.842 3.847 -3.311 1.00 64.30 H new ATOM 0 HB2 SER A 67 7.200 6.001 -4.224 1.00 3.04 H new ATOM 0 HB3 SER A 67 5.955 6.216 -3.010 1.00 3.04 H new ATOM 0 HG SER A 67 7.890 7.388 -2.500 1.00 22.21 H new ATOM 432 N VAL A 68 5.668 4.411 -0.872 1.00 41.41 N ATOM 433 CA VAL A 68 5.422 4.194 0.549 1.00 24.14 C ATOM 434 C VAL A 68 5.621 2.730 0.924 1.00 21.10 C ATOM 435 O VAL A 68 6.094 2.415 2.017 1.00 40.51 O ATOM 436 CB VAL A 68 3.997 4.625 0.944 1.00 3.40 C ATOM 437 CG1 VAL A 68 3.814 6.121 0.734 1.00 33.41 C ATOM 438 CG2 VAL A 68 2.964 3.837 0.154 1.00 23.01 C ATOM 0 H VAL A 68 4.919 4.903 -1.359 1.00 41.41 H new ATOM 0 HA VAL A 68 6.142 4.806 1.092 1.00 24.14 H new ATOM 0 HB VAL A 68 3.852 4.411 2.003 1.00 3.40 H new ATOM 0 HG11 VAL A 68 2.801 6.407 1.018 1.00 33.41 H new ATOM 0 HG12 VAL A 68 4.531 6.665 1.349 1.00 33.41 H new ATOM 0 HG13 VAL A 68 3.978 6.364 -0.316 1.00 33.41 H new ATOM 0 HG21 VAL A 68 1.963 4.155 0.446 1.00 23.01 H new ATOM 0 HG22 VAL A 68 3.106 4.018 -0.912 1.00 23.01 H new ATOM 0 HG23 VAL A 68 3.082 2.773 0.361 1.00 23.01 H new ATOM 448 N LEU A 69 5.257 1.837 0.010 1.00 4.01 N ATOM 449 CA LEU A 69 5.396 0.403 0.243 1.00 3.25 C ATOM 450 C LEU A 69 6.839 -0.045 0.038 1.00 22.33 C ATOM 451 O LEU A 69 7.307 -0.977 0.691 1.00 4.43 O ATOM 452 CB LEU A 69 4.470 -0.377 -0.690 1.00 71.43 C ATOM 453 CG LEU A 69 3.118 -0.789 -0.106 1.00 0.31 C ATOM 454 CD1 LEU A 69 3.306 -1.815 1.001 1.00 14.01 C ATOM 455 CD2 LEU A 69 2.369 0.428 0.415 1.00 15.33 C ATOM 0 H LEU A 69 4.864 2.080 -0.899 1.00 4.01 H new ATOM 0 HA LEU A 69 5.116 0.199 1.276 1.00 3.25 H new ATOM 0 HB2 LEU A 69 4.290 0.228 -1.579 1.00 71.43 H new ATOM 0 HB3 LEU A 69 4.991 -1.277 -1.017 1.00 71.43 H new ATOM 0 HG LEU A 69 2.525 -1.244 -0.899 1.00 0.31 H new ATOM 0 HD11 LEU A 69 2.334 -2.097 1.405 1.00 14.01 H new ATOM 0 HD12 LEU A 69 3.801 -2.698 0.598 1.00 14.01 H new ATOM 0 HD13 LEU A 69 3.918 -1.386 1.794 1.00 14.01 H new ATOM 0 HD21 LEU A 69 1.409 0.116 0.827 1.00 15.33 H new ATOM 0 HD22 LEU A 69 2.958 0.912 1.194 1.00 15.33 H new ATOM 0 HD23 LEU A 69 2.202 1.130 -0.402 1.00 15.33 H new ATOM 467 N GLN A 70 7.539 0.627 -0.870 1.00 70.50 N ATOM 468 CA GLN A 70 8.929 0.298 -1.159 1.00 71.15 C ATOM 469 C GLN A 70 9.830 0.657 0.018 1.00 22.43 C ATOM 470 O GLN A 70 10.880 0.047 0.219 1.00 41.03 O ATOM 471 CB GLN A 70 9.398 1.032 -2.417 1.00 15.41 C ATOM 472 CG GLN A 70 10.880 0.857 -2.708 1.00 21.40 C ATOM 473 CD GLN A 70 11.347 1.693 -3.883 1.00 23.42 C ATOM 474 OE1 GLN A 70 10.966 2.855 -4.023 1.00 32.01 O ATOM 475 NE2 GLN A 70 12.179 1.104 -4.735 1.00 12.12 N ATOM 0 H GLN A 70 7.166 1.402 -1.418 1.00 70.50 H new ATOM 0 HA GLN A 70 8.994 -0.777 -1.328 1.00 71.15 H new ATOM 0 HB2 GLN A 70 8.824 0.674 -3.272 1.00 15.41 H new ATOM 0 HB3 GLN A 70 9.181 2.095 -2.310 1.00 15.41 H new ATOM 0 HG2 GLN A 70 11.455 1.129 -1.823 1.00 21.40 H new ATOM 0 HG3 GLN A 70 11.085 -0.194 -2.911 1.00 21.40 H new ATOM 0 HE21 GLN A 70 12.469 0.138 -4.580 1.00 12.12 H new ATOM 0 HE22 GLN A 70 12.528 1.617 -5.544 1.00 12.12 H new ATOM 484 N LYS A 71 9.412 1.650 0.795 1.00 54.22 N ATOM 485 CA LYS A 71 10.179 2.091 1.953 1.00 5.32 C ATOM 486 C LYS A 71 9.693 1.399 3.223 1.00 71.44 C ATOM 487 O LYS A 71 10.492 1.028 4.085 1.00 51.40 O ATOM 488 CB LYS A 71 10.072 3.609 2.115 1.00 73.13 C ATOM 489 CG LYS A 71 10.760 4.388 1.007 1.00 53.31 C ATOM 490 CD LYS A 71 12.270 4.389 1.180 1.00 32.04 C ATOM 491 CE LYS A 71 12.721 5.489 2.130 1.00 55.53 C ATOM 492 NZ LYS A 71 12.408 6.845 1.596 1.00 20.54 N ATOM 0 H LYS A 71 8.545 2.165 0.643 1.00 54.22 H new ATOM 0 HA LYS A 71 11.223 1.822 1.789 1.00 5.32 H new ATOM 0 HB2 LYS A 71 9.019 3.890 2.145 1.00 73.13 H new ATOM 0 HB3 LYS A 71 10.506 3.895 3.073 1.00 73.13 H new ATOM 0 HG2 LYS A 71 10.504 3.952 0.041 1.00 53.31 H new ATOM 0 HG3 LYS A 71 10.393 5.414 1.001 1.00 53.31 H new ATOM 0 HD2 LYS A 71 12.594 3.421 1.562 1.00 32.04 H new ATOM 0 HD3 LYS A 71 12.748 4.525 0.210 1.00 32.04 H new ATOM 0 HE2 LYS A 71 12.233 5.357 3.096 1.00 55.53 H new ATOM 0 HE3 LYS A 71 13.794 5.404 2.301 1.00 55.53 H new ATOM 0 HZ1 LYS A 71 13.073 7.537 1.995 1.00 20.54 H new ATOM 0 HZ2 LYS A 71 12.495 6.839 0.560 1.00 20.54 H new ATOM 0 HZ3 LYS A 71 11.437 7.106 1.860 1.00 20.54 H new ATOM 506 N LEU A 72 8.380 1.227 3.332 1.00 62.50 N ATOM 507 CA LEU A 72 7.788 0.576 4.496 1.00 71.10 C ATOM 508 C LEU A 72 8.000 -0.933 4.443 1.00 24.15 C ATOM 509 O LEU A 72 8.587 -1.520 5.351 1.00 12.24 O ATOM 510 CB LEU A 72 6.293 0.891 4.573 1.00 33.23 C ATOM 511 CG LEU A 72 5.927 2.300 5.041 1.00 24.45 C ATOM 512 CD1 LEU A 72 4.581 2.718 4.471 1.00 2.53 C ATOM 513 CD2 LEU A 72 5.909 2.369 6.562 1.00 74.31 C ATOM 0 H LEU A 72 7.705 1.529 2.629 1.00 62.50 H new ATOM 0 HA LEU A 72 8.281 0.961 5.388 1.00 71.10 H new ATOM 0 HB2 LEU A 72 5.858 0.733 3.586 1.00 33.23 H new ATOM 0 HB3 LEU A 72 5.825 0.173 5.247 1.00 33.23 H new ATOM 0 HG LEU A 72 6.685 2.993 4.675 1.00 24.45 H new ATOM 0 HD11 LEU A 72 4.337 3.723 4.815 1.00 2.53 H new ATOM 0 HD12 LEU A 72 4.628 2.708 3.382 1.00 2.53 H new ATOM 0 HD13 LEU A 72 3.812 2.023 4.807 1.00 2.53 H new ATOM 0 HD21 LEU A 72 5.647 3.379 6.877 1.00 74.31 H new ATOM 0 HD22 LEU A 72 5.172 1.665 6.949 1.00 74.31 H new ATOM 0 HD23 LEU A 72 6.895 2.113 6.950 1.00 74.31 H new ATOM 525 N GLY A 73 7.520 -1.557 3.372 1.00 54.33 N ATOM 526 CA GLY A 73 7.668 -2.992 3.219 1.00 24.04 C ATOM 527 C GLY A 73 6.477 -3.759 3.758 1.00 55.32 C ATOM 528 O GLY A 73 5.331 -3.441 3.442 1.00 54.31 O ATOM 0 H GLY A 73 7.031 -1.093 2.607 1.00 54.33 H new ATOM 0 HA2 GLY A 73 7.802 -3.230 2.164 1.00 24.04 H new ATOM 0 HA3 GLY A 73 8.570 -3.318 3.736 1.00 24.04 H new ATOM 532 N VAL A 74 6.747 -4.774 4.573 1.00 44.43 N ATOM 533 CA VAL A 74 5.688 -5.589 5.156 1.00 45.01 C ATOM 534 C VAL A 74 5.359 -5.131 6.572 1.00 54.51 C ATOM 535 O VAL A 74 4.272 -5.395 7.082 1.00 35.04 O ATOM 536 CB VAL A 74 6.079 -7.078 5.188 1.00 20.11 C ATOM 537 CG1 VAL A 74 4.901 -7.930 5.634 1.00 25.51 C ATOM 538 CG2 VAL A 74 6.586 -7.525 3.825 1.00 64.32 C ATOM 0 H VAL A 74 7.690 -5.051 4.844 1.00 44.43 H new ATOM 0 HA VAL A 74 4.809 -5.465 4.524 1.00 45.01 H new ATOM 0 HB VAL A 74 6.885 -7.209 5.910 1.00 20.11 H new ATOM 0 HG11 VAL A 74 5.196 -8.979 5.650 1.00 25.51 H new ATOM 0 HG12 VAL A 74 4.589 -7.625 6.633 1.00 25.51 H new ATOM 0 HG13 VAL A 74 4.072 -7.797 4.939 1.00 25.51 H new ATOM 0 HG21 VAL A 74 6.858 -8.580 3.866 1.00 64.32 H new ATOM 0 HG22 VAL A 74 5.803 -7.381 3.080 1.00 64.32 H new ATOM 0 HG23 VAL A 74 7.461 -6.935 3.551 1.00 64.32 H new ATOM 548 N GLN A 75 6.307 -4.442 7.201 1.00 54.24 N ATOM 549 CA GLN A 75 6.116 -3.947 8.559 1.00 51.51 C ATOM 550 C GLN A 75 5.029 -2.878 8.602 1.00 41.11 C ATOM 551 O GLN A 75 4.457 -2.603 9.655 1.00 13.13 O ATOM 552 CB GLN A 75 7.427 -3.379 9.106 1.00 64.04 C ATOM 553 CG GLN A 75 8.572 -4.379 9.101 1.00 1.02 C ATOM 554 CD GLN A 75 8.256 -5.631 9.894 1.00 62.24 C ATOM 555 OE1 GLN A 75 8.476 -5.686 11.104 1.00 22.12 O ATOM 556 NE2 GLN A 75 7.736 -6.647 9.215 1.00 43.15 N ATOM 0 H GLN A 75 7.213 -4.215 6.792 1.00 54.24 H new ATOM 0 HA GLN A 75 5.802 -4.784 9.182 1.00 51.51 H new ATOM 0 HB2 GLN A 75 7.712 -2.510 8.513 1.00 64.04 H new ATOM 0 HB3 GLN A 75 7.265 -3.030 10.126 1.00 64.04 H new ATOM 0 HG2 GLN A 75 8.805 -4.654 8.072 1.00 1.02 H new ATOM 0 HG3 GLN A 75 9.463 -3.907 9.514 1.00 1.02 H new ATOM 0 HE21 GLN A 75 7.570 -6.559 8.212 1.00 43.15 H new ATOM 0 HE22 GLN A 75 7.503 -7.516 9.696 1.00 43.15 H new ATOM 565 N ALA A 76 4.750 -2.278 7.449 1.00 31.13 N ATOM 566 CA ALA A 76 3.730 -1.241 7.354 1.00 31.14 C ATOM 567 C ALA A 76 2.408 -1.715 7.949 1.00 22.25 C ATOM 568 O ALA A 76 2.251 -2.891 8.280 1.00 44.24 O ATOM 569 CB ALA A 76 3.538 -0.821 5.905 1.00 15.12 C ATOM 0 H ALA A 76 5.216 -2.493 6.568 1.00 31.13 H new ATOM 0 HA ALA A 76 4.069 -0.379 7.929 1.00 31.14 H new ATOM 0 HB1 ALA A 76 2.773 -0.046 5.849 1.00 15.12 H new ATOM 0 HB2 ALA A 76 4.477 -0.433 5.511 1.00 15.12 H new ATOM 0 HB3 ALA A 76 3.225 -1.682 5.315 1.00 15.12 H new ATOM 575 N ASP A 77 1.462 -0.793 8.085 1.00 22.43 N ATOM 576 CA ASP A 77 0.153 -1.117 8.642 1.00 50.04 C ATOM 577 C ASP A 77 -0.942 -0.294 7.968 1.00 23.11 C ATOM 578 O ASP A 77 -0.671 0.742 7.362 1.00 1.11 O ATOM 579 CB ASP A 77 0.140 -0.868 10.150 1.00 3.24 C ATOM 580 CG ASP A 77 1.476 -1.174 10.798 1.00 1.15 C ATOM 581 OD1 ASP A 77 2.234 -0.221 11.075 1.00 14.42 O ATOM 582 OD2 ASP A 77 1.763 -2.367 11.030 1.00 3.14 O ATOM 0 H ASP A 77 1.576 0.185 7.817 1.00 22.43 H new ATOM 0 HA ASP A 77 -0.043 -2.173 8.455 1.00 50.04 H new ATOM 0 HB2 ASP A 77 -0.124 0.172 10.341 1.00 3.24 H new ATOM 0 HB3 ASP A 77 -0.633 -1.483 10.610 1.00 3.24 H new ATOM 588 N THR A 78 -2.181 -0.765 8.078 1.00 22.12 N ATOM 589 CA THR A 78 -3.316 -0.075 7.479 1.00 1.43 C ATOM 590 C THR A 78 -3.344 1.394 7.885 1.00 2.30 C ATOM 591 O THR A 78 -3.823 2.245 7.138 1.00 12.40 O ATOM 592 CB THR A 78 -4.649 -0.733 7.882 1.00 53.30 C ATOM 593 OG1 THR A 78 -4.555 -2.155 7.745 1.00 61.14 O ATOM 594 CG2 THR A 78 -5.792 -0.209 7.025 1.00 22.31 C ATOM 0 H THR A 78 -2.423 -1.621 8.576 1.00 22.12 H new ATOM 0 HA THR A 78 -3.195 -0.147 6.398 1.00 1.43 H new ATOM 0 HB THR A 78 -4.853 -0.482 8.923 1.00 53.30 H new ATOM 0 HG1 THR A 78 -5.406 -2.566 8.005 1.00 61.14 H new ATOM 0 HG21 THR A 78 -6.723 -0.688 7.328 1.00 22.31 H new ATOM 0 HG22 THR A 78 -5.880 0.870 7.155 1.00 22.31 H new ATOM 0 HG23 THR A 78 -5.593 -0.433 5.977 1.00 22.31 H new ATOM 602 N ASN A 79 -2.825 1.685 9.074 1.00 32.32 N ATOM 603 CA ASN A 79 -2.791 3.052 9.580 1.00 63.33 C ATOM 604 C ASN A 79 -1.597 3.813 9.009 1.00 51.15 C ATOM 605 O ASN A 79 -1.749 4.897 8.446 1.00 52.42 O ATOM 606 CB ASN A 79 -2.725 3.052 11.109 1.00 60.24 C ATOM 607 CG ASN A 79 -3.551 1.937 11.722 1.00 31.21 C ATOM 608 OD1 ASN A 79 -3.065 0.821 11.912 1.00 51.53 O ATOM 609 ND2 ASN A 79 -4.807 2.235 12.035 1.00 70.21 N ATOM 0 H ASN A 79 -2.422 0.992 9.705 1.00 32.32 H new ATOM 0 HA ASN A 79 -3.706 3.553 9.263 1.00 63.33 H new ATOM 0 HB2 ASN A 79 -1.687 2.948 11.425 1.00 60.24 H new ATOM 0 HB3 ASN A 79 -3.078 4.012 11.486 1.00 60.24 H new ATOM 0 HD21 ASN A 79 -5.411 1.526 12.451 1.00 70.21 H new ATOM 0 HD22 ASN A 79 -5.167 3.173 11.860 1.00 70.21 H new ATOM 616 N THR A 80 -0.409 3.236 9.158 1.00 41.04 N ATOM 617 CA THR A 80 0.810 3.859 8.658 1.00 25.02 C ATOM 618 C THR A 80 0.668 4.249 7.192 1.00 70.02 C ATOM 619 O THR A 80 0.994 5.370 6.803 1.00 41.44 O ATOM 620 CB THR A 80 2.024 2.923 8.814 1.00 62.44 C ATOM 621 OG1 THR A 80 2.226 2.609 10.196 1.00 31.44 O ATOM 622 CG2 THR A 80 3.280 3.566 8.246 1.00 64.02 C ATOM 0 H THR A 80 -0.265 2.338 9.621 1.00 41.04 H new ATOM 0 HA THR A 80 0.973 4.756 9.255 1.00 25.02 H new ATOM 0 HB THR A 80 1.822 2.007 8.259 1.00 62.44 H new ATOM 0 HG1 THR A 80 2.199 1.637 10.318 1.00 31.44 H new ATOM 0 HG21 THR A 80 4.124 2.886 8.368 1.00 64.02 H new ATOM 0 HG22 THR A 80 3.134 3.777 7.187 1.00 64.02 H new ATOM 0 HG23 THR A 80 3.484 4.496 8.776 1.00 64.02 H new ATOM 630 N VAL A 81 0.179 3.315 6.381 1.00 51.12 N ATOM 631 CA VAL A 81 -0.009 3.563 4.957 1.00 62.52 C ATOM 632 C VAL A 81 -0.799 4.844 4.720 1.00 0.24 C ATOM 633 O VAL A 81 -0.334 5.756 4.035 1.00 73.20 O ATOM 634 CB VAL A 81 -0.739 2.389 4.275 1.00 3.12 C ATOM 635 CG1 VAL A 81 -0.856 2.630 2.778 1.00 11.33 C ATOM 636 CG2 VAL A 81 -0.020 1.079 4.558 1.00 44.30 C ATOM 0 H VAL A 81 -0.094 2.381 6.686 1.00 51.12 H new ATOM 0 HA VAL A 81 0.984 3.668 4.521 1.00 62.52 H new ATOM 0 HB VAL A 81 -1.746 2.321 4.687 1.00 3.12 H new ATOM 0 HG11 VAL A 81 -1.374 1.791 2.314 1.00 11.33 H new ATOM 0 HG12 VAL A 81 -1.418 3.547 2.600 1.00 11.33 H new ATOM 0 HG13 VAL A 81 0.140 2.725 2.346 1.00 11.33 H new ATOM 0 HG21 VAL A 81 -0.549 0.261 4.069 1.00 44.30 H new ATOM 0 HG22 VAL A 81 0.999 1.133 4.175 1.00 44.30 H new ATOM 0 HG23 VAL A 81 0.006 0.903 5.633 1.00 44.30 H new ATOM 646 N LEU A 82 -1.997 4.908 5.292 1.00 42.12 N ATOM 647 CA LEU A 82 -2.853 6.080 5.144 1.00 53.01 C ATOM 648 C LEU A 82 -2.102 7.354 5.514 1.00 23.13 C ATOM 649 O LEU A 82 -2.123 8.336 4.775 1.00 44.34 O ATOM 650 CB LEU A 82 -4.101 5.937 6.019 1.00 52.24 C ATOM 651 CG LEU A 82 -4.959 4.696 5.768 1.00 42.44 C ATOM 652 CD1 LEU A 82 -5.793 4.368 6.996 1.00 63.43 C ATOM 653 CD2 LEU A 82 -5.852 4.903 4.552 1.00 24.43 C ATOM 0 H LEU A 82 -2.397 4.163 5.862 1.00 42.12 H new ATOM 0 HA LEU A 82 -3.155 6.150 4.099 1.00 53.01 H new ATOM 0 HB2 LEU A 82 -3.789 5.933 7.063 1.00 52.24 H new ATOM 0 HB3 LEU A 82 -4.724 6.820 5.875 1.00 52.24 H new ATOM 0 HG LEU A 82 -4.298 3.853 5.568 1.00 42.44 H new ATOM 0 HD11 LEU A 82 -6.397 3.482 6.800 1.00 63.43 H new ATOM 0 HD12 LEU A 82 -5.134 4.177 7.843 1.00 63.43 H new ATOM 0 HD13 LEU A 82 -6.447 5.209 7.227 1.00 63.43 H new ATOM 0 HD21 LEU A 82 -6.456 4.010 4.388 1.00 24.43 H new ATOM 0 HD22 LEU A 82 -6.507 5.758 4.723 1.00 24.43 H new ATOM 0 HD23 LEU A 82 -5.234 5.089 3.674 1.00 24.43 H new ATOM 665 N GLY A 83 -1.436 7.329 6.666 1.00 75.03 N ATOM 666 CA GLY A 83 -0.685 8.487 7.113 1.00 55.53 C ATOM 667 C GLY A 83 0.329 8.952 6.088 1.00 43.33 C ATOM 668 O GLY A 83 0.460 10.150 5.833 1.00 72.53 O ATOM 0 H GLY A 83 -1.404 6.528 7.296 1.00 75.03 H new ATOM 0 HA2 GLY A 83 -1.376 9.302 7.332 1.00 55.53 H new ATOM 0 HA3 GLY A 83 -0.172 8.246 8.044 1.00 55.53 H new ATOM 672 N GLU A 84 1.051 8.004 5.500 1.00 64.32 N ATOM 673 CA GLU A 84 2.062 8.324 4.498 1.00 63.52 C ATOM 674 C GLU A 84 1.477 9.206 3.398 1.00 4.41 C ATOM 675 O GLU A 84 2.151 10.097 2.878 1.00 13.12 O ATOM 676 CB GLU A 84 2.632 7.041 3.888 1.00 2.54 C ATOM 677 CG GLU A 84 3.479 6.232 4.856 1.00 5.11 C ATOM 678 CD GLU A 84 4.791 6.913 5.194 1.00 61.32 C ATOM 679 OE1 GLU A 84 5.078 7.973 4.599 1.00 10.33 O ATOM 680 OE2 GLU A 84 5.530 6.386 6.052 1.00 45.04 O ATOM 0 H GLU A 84 0.955 7.008 5.700 1.00 64.32 H new ATOM 0 HA GLU A 84 2.865 8.871 4.991 1.00 63.52 H new ATOM 0 HB2 GLU A 84 1.809 6.421 3.532 1.00 2.54 H new ATOM 0 HB3 GLU A 84 3.236 7.299 3.018 1.00 2.54 H new ATOM 0 HG2 GLU A 84 2.915 6.064 5.773 1.00 5.11 H new ATOM 0 HG3 GLU A 84 3.683 5.253 4.423 1.00 5.11 H new ATOM 688 N LEU A 85 0.221 8.952 3.049 1.00 11.30 N ATOM 689 CA LEU A 85 -0.455 9.722 2.012 1.00 52.35 C ATOM 690 C LEU A 85 -1.070 10.993 2.589 1.00 4.12 C ATOM 691 O LEU A 85 -1.211 11.999 1.894 1.00 52.04 O ATOM 692 CB LEU A 85 -1.540 8.874 1.345 1.00 15.03 C ATOM 693 CG LEU A 85 -1.146 7.441 0.986 1.00 34.05 C ATOM 694 CD1 LEU A 85 -2.384 6.601 0.712 1.00 65.35 C ATOM 695 CD2 LEU A 85 -0.214 7.430 -0.216 1.00 22.41 C ATOM 0 H LEU A 85 -0.350 8.219 3.469 1.00 11.30 H new ATOM 0 HA LEU A 85 0.286 10.007 1.265 1.00 52.35 H new ATOM 0 HB2 LEU A 85 -2.403 8.837 2.009 1.00 15.03 H new ATOM 0 HB3 LEU A 85 -1.860 9.380 0.434 1.00 15.03 H new ATOM 0 HG LEU A 85 -0.617 7.006 1.834 1.00 34.05 H new ATOM 0 HD11 LEU A 85 -2.085 5.584 0.458 1.00 65.35 H new ATOM 0 HD12 LEU A 85 -3.015 6.582 1.601 1.00 65.35 H new ATOM 0 HD13 LEU A 85 -2.941 7.034 -0.119 1.00 65.35 H new ATOM 0 HD21 LEU A 85 0.056 6.402 -0.457 1.00 22.41 H new ATOM 0 HD22 LEU A 85 -0.717 7.883 -1.070 1.00 22.41 H new ATOM 0 HD23 LEU A 85 0.687 7.997 0.017 1.00 22.41 H new ATOM 707 N VAL A 86 -1.432 10.940 3.867 1.00 13.24 N ATOM 708 CA VAL A 86 -2.029 12.088 4.540 1.00 3.44 C ATOM 709 C VAL A 86 -1.004 13.198 4.746 1.00 23.53 C ATOM 710 O VAL A 86 -1.354 14.376 4.827 1.00 72.45 O ATOM 711 CB VAL A 86 -2.622 11.692 5.905 1.00 1.03 C ATOM 712 CG1 VAL A 86 -3.221 12.906 6.599 1.00 14.21 C ATOM 713 CG2 VAL A 86 -3.663 10.597 5.736 1.00 75.44 C ATOM 0 H VAL A 86 -1.322 10.115 4.457 1.00 13.24 H new ATOM 0 HA VAL A 86 -2.830 12.452 3.896 1.00 3.44 H new ATOM 0 HB VAL A 86 -1.819 11.304 6.532 1.00 1.03 H new ATOM 0 HG11 VAL A 86 -3.635 12.607 7.562 1.00 14.21 H new ATOM 0 HG12 VAL A 86 -2.445 13.656 6.755 1.00 14.21 H new ATOM 0 HG13 VAL A 86 -4.012 13.326 5.978 1.00 14.21 H new ATOM 0 HG21 VAL A 86 -4.071 10.330 6.711 1.00 75.44 H new ATOM 0 HG22 VAL A 86 -4.466 10.955 5.092 1.00 75.44 H new ATOM 0 HG23 VAL A 86 -3.199 9.720 5.284 1.00 75.44 H new