USER MOD reduce.3.24.130724 H: found=0, std=0, add=516, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 517 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 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 GLN : amide:sc= 1.06 K(o=1.1,f=-0.55) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 82 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 85 THR OG1 : rot 142:sc= 1.3 USER MOD Single : A 87 LYS NZ :NH3+ -160:sc= 1.2 (180deg=0.504) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 94 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 101 N LEU A 38 -8.158 5.999 -5.024 1.00 0.00 N ATOM 102 CA LEU A 38 -7.477 6.848 -4.046 1.00 0.00 C ATOM 103 C LEU A 38 -7.219 6.125 -2.711 1.00 0.00 C ATOM 104 O LEU A 38 -6.306 6.520 -1.988 1.00 0.00 O ATOM 105 CB LEU A 38 -8.262 8.157 -3.825 1.00 0.00 C ATOM 106 CG LEU A 38 -9.718 7.984 -3.338 1.00 0.00 C ATOM 107 CD1 LEU A 38 -10.054 8.985 -2.235 1.00 0.00 C ATOM 108 CD2 LEU A 38 -10.706 8.159 -4.494 1.00 0.00 C ATOM 0 HA LEU A 38 -6.499 7.092 -4.460 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -7.724 8.765 -3.098 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -8.274 8.716 -4.761 1.00 0.00 H new ATOM 0 HG LEU A 38 -9.806 6.973 -2.939 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -11.085 8.839 -1.913 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -9.384 8.832 -1.389 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -9.933 9.999 -2.615 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -11.724 8.032 -4.125 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -10.596 9.157 -4.919 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -10.503 7.413 -5.262 1.00 0.00 H new ATOM 120 N ILE A 39 -8.017 5.096 -2.384 1.00 0.00 N ATOM 121 CA ILE A 39 -8.074 4.396 -1.085 1.00 0.00 C ATOM 122 C ILE A 39 -6.692 4.212 -0.459 1.00 0.00 C ATOM 123 O ILE A 39 -6.421 4.725 0.623 1.00 0.00 O ATOM 124 CB ILE A 39 -8.836 3.064 -1.268 1.00 0.00 C ATOM 125 CG1 ILE A 39 -10.340 3.398 -1.368 1.00 0.00 C ATOM 126 CG2 ILE A 39 -8.607 2.037 -0.137 1.00 0.00 C ATOM 127 CD1 ILE A 39 -11.158 2.255 -1.958 1.00 0.00 C ATOM 0 H ILE A 39 -8.678 4.706 -3.055 1.00 0.00 H new ATOM 0 HA ILE A 39 -8.620 5.013 -0.371 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.453 2.589 -2.171 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.722 3.638 -0.376 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.470 4.288 -1.983 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.179 1.133 -0.346 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -7.547 1.791 -0.078 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -8.934 2.462 0.812 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -12.208 2.545 -2.005 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -10.798 2.031 -2.962 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -11.054 1.371 -1.329 1.00 0.00 H new ATOM 139 N VAL A 40 -5.785 3.537 -1.169 1.00 0.00 N ATOM 140 CA VAL A 40 -4.434 3.197 -0.678 1.00 0.00 C ATOM 141 C VAL A 40 -3.503 4.402 -0.561 1.00 0.00 C ATOM 142 O VAL A 40 -2.561 4.361 0.221 1.00 0.00 O ATOM 143 CB VAL A 40 -3.777 2.126 -1.577 1.00 0.00 C ATOM 144 CG1 VAL A 40 -4.617 0.844 -1.600 1.00 0.00 C ATOM 145 CG2 VAL A 40 -3.553 2.576 -3.032 1.00 0.00 C ATOM 0 H VAL A 40 -5.964 3.203 -2.116 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.579 2.805 0.329 1.00 0.00 H new ATOM 0 HB VAL A 40 -2.799 1.950 -1.130 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -4.135 0.104 -2.239 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.704 0.448 -0.588 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.611 1.067 -1.989 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -3.088 1.767 -3.596 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -4.511 2.831 -3.486 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -2.901 3.449 -3.046 1.00 0.00 H new ATOM 155 N MET A 41 -3.747 5.482 -1.306 1.00 0.00 N ATOM 156 CA MET A 41 -2.940 6.709 -1.236 1.00 0.00 C ATOM 157 C MET A 41 -3.395 7.622 -0.088 1.00 0.00 C ATOM 158 O MET A 41 -2.562 8.204 0.608 1.00 0.00 O ATOM 159 CB MET A 41 -3.011 7.440 -2.588 1.00 0.00 C ATOM 160 CG MET A 41 -1.943 8.530 -2.718 1.00 0.00 C ATOM 161 SD MET A 41 -1.881 9.285 -4.366 1.00 0.00 S ATOM 162 CE MET A 41 -0.433 10.358 -4.158 1.00 0.00 C ATOM 0 H MET A 41 -4.512 5.534 -1.979 1.00 0.00 H new ATOM 0 HA MET A 41 -1.905 6.436 -1.028 1.00 0.00 H new ATOM 0 HB2 MET A 41 -2.890 6.718 -3.395 1.00 0.00 H new ATOM 0 HB3 MET A 41 -3.998 7.886 -2.705 1.00 0.00 H new ATOM 0 HG2 MET A 41 -2.135 9.307 -1.978 1.00 0.00 H new ATOM 0 HG3 MET A 41 -0.968 8.102 -2.486 1.00 0.00 H new ATOM 0 HE1 MET A 41 -0.248 10.903 -5.084 1.00 0.00 H new ATOM 0 HE2 MET A 41 -0.618 11.067 -3.351 1.00 0.00 H new ATOM 0 HE3 MET A 41 0.438 9.750 -3.914 1.00 0.00 H new ATOM 172 N ARG A 42 -4.714 7.693 0.166 1.00 0.00 N ATOM 173 CA ARG A 42 -5.347 8.451 1.265 1.00 0.00 C ATOM 174 C ARG A 42 -4.888 8.008 2.659 1.00 0.00 C ATOM 175 O ARG A 42 -4.766 8.869 3.522 1.00 0.00 O ATOM 176 CB ARG A 42 -6.892 8.389 1.134 1.00 0.00 C ATOM 177 CG ARG A 42 -7.603 9.758 1.197 1.00 0.00 C ATOM 178 CD ARG A 42 -7.671 10.414 2.588 1.00 0.00 C ATOM 179 NE ARG A 42 -8.307 11.752 2.520 1.00 0.00 N ATOM 180 CZ ARG A 42 -9.601 12.041 2.518 1.00 0.00 C ATOM 181 NH1 ARG A 42 -10.538 11.163 2.690 1.00 0.00 N ATOM 182 NH2 ARG A 42 -10.038 13.249 2.344 1.00 0.00 N ATOM 0 H ARG A 42 -5.398 7.204 -0.412 1.00 0.00 H new ATOM 0 HA ARG A 42 -5.018 9.485 1.165 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -7.143 7.908 0.189 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -7.285 7.755 1.929 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -7.094 10.442 0.518 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -8.620 9.636 0.824 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -8.235 9.775 3.267 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -6.666 10.507 2.999 1.00 0.00 H new ATOM 0 HE ARG A 42 -7.671 12.548 2.468 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -10.298 10.183 2.838 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -11.516 11.452 2.677 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -9.379 14.014 2.203 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -11.041 13.434 2.349 1.00 0.00 H new ATOM 196 N VAL A 43 -4.616 6.713 2.878 1.00 0.00 N ATOM 197 CA VAL A 43 -4.143 6.221 4.196 1.00 0.00 C ATOM 198 C VAL A 43 -2.640 6.407 4.418 1.00 0.00 C ATOM 199 O VAL A 43 -2.230 7.034 5.394 1.00 0.00 O ATOM 200 CB VAL A 43 -4.618 4.788 4.554 1.00 0.00 C ATOM 201 CG1 VAL A 43 -6.127 4.673 4.301 1.00 0.00 C ATOM 202 CG2 VAL A 43 -3.903 3.598 3.886 1.00 0.00 C ATOM 0 H VAL A 43 -4.712 5.986 2.169 1.00 0.00 H new ATOM 0 HA VAL A 43 -4.641 6.877 4.910 1.00 0.00 H new ATOM 0 HB VAL A 43 -4.348 4.691 5.605 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -6.462 3.667 4.552 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -6.656 5.397 4.921 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -6.336 4.874 3.250 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -4.346 2.665 4.235 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.012 3.669 2.804 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -2.845 3.617 4.146 1.00 0.00 H new ATOM 212 N ILE A 44 -1.797 5.909 3.504 1.00 0.00 N ATOM 213 CA ILE A 44 -0.343 5.808 3.728 1.00 0.00 C ATOM 214 C ILE A 44 0.341 7.164 3.873 1.00 0.00 C ATOM 215 O ILE A 44 1.252 7.312 4.688 1.00 0.00 O ATOM 216 CB ILE A 44 0.315 5.018 2.581 1.00 0.00 C ATOM 217 CG1 ILE A 44 -0.301 3.609 2.532 1.00 0.00 C ATOM 218 CG2 ILE A 44 1.843 4.955 2.772 1.00 0.00 C ATOM 219 CD1 ILE A 44 0.089 2.831 1.272 1.00 0.00 C ATOM 0 H ILE A 44 -2.098 5.566 2.592 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.213 5.283 4.674 1.00 0.00 H new ATOM 0 HB ILE A 44 0.129 5.521 1.632 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.016 3.049 3.411 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.387 3.691 2.581 1.00 0.00 H new ATOM 0 HG21 ILE A 44 2.289 4.393 1.952 1.00 0.00 H new ATOM 0 HG22 ILE A 44 2.250 5.966 2.783 1.00 0.00 H new ATOM 0 HG23 ILE A 44 2.072 4.461 3.717 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -0.376 1.845 1.295 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -0.252 3.373 0.390 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.173 2.720 1.233 1.00 0.00 H new ATOM 231 N TRP A 45 -0.124 8.149 3.103 1.00 0.00 N ATOM 232 CA TRP A 45 0.408 9.523 3.093 1.00 0.00 C ATOM 233 C TRP A 45 0.495 10.127 4.501 1.00 0.00 C ATOM 234 O TRP A 45 1.432 10.865 4.805 1.00 0.00 O ATOM 235 CB TRP A 45 -0.487 10.352 2.140 1.00 0.00 C ATOM 236 CG TRP A 45 -0.661 11.823 2.393 1.00 0.00 C ATOM 237 CD1 TRP A 45 0.305 12.696 2.760 1.00 0.00 C ATOM 238 CD2 TRP A 45 -1.896 12.607 2.346 1.00 0.00 C ATOM 239 NE1 TRP A 45 -0.264 13.916 3.056 1.00 0.00 N ATOM 240 CE2 TRP A 45 -1.606 13.941 2.763 1.00 0.00 C ATOM 241 CE3 TRP A 45 -3.240 12.327 2.010 1.00 0.00 C ATOM 242 CZ2 TRP A 45 -2.586 14.939 2.849 1.00 0.00 C ATOM 243 CZ3 TRP A 45 -4.236 13.321 2.088 1.00 0.00 C ATOM 244 CH2 TRP A 45 -3.913 14.621 2.513 1.00 0.00 C ATOM 0 H TRP A 45 -0.898 8.016 2.452 1.00 0.00 H new ATOM 0 HA TRP A 45 1.437 9.527 2.733 1.00 0.00 H new ATOM 0 HB2 TRP A 45 -0.088 10.237 1.132 1.00 0.00 H new ATOM 0 HB3 TRP A 45 -1.478 9.899 2.144 1.00 0.00 H new ATOM 0 HD1 TRP A 45 1.360 12.471 2.813 1.00 0.00 H new ATOM 0 HE1 TRP A 45 0.250 14.706 3.446 1.00 0.00 H new ATOM 0 HE3 TRP A 45 -3.509 11.332 1.687 1.00 0.00 H new ATOM 0 HZ2 TRP A 45 -2.325 15.937 3.169 1.00 0.00 H new ATOM 0 HZ3 TRP A 45 -5.254 13.082 1.819 1.00 0.00 H new ATOM 0 HH2 TRP A 45 -4.684 15.375 2.581 1.00 0.00 H new ATOM 255 N SER A 46 -0.476 9.806 5.361 1.00 0.00 N ATOM 256 CA SER A 46 -0.616 10.416 6.691 1.00 0.00 C ATOM 257 C SER A 46 0.333 9.815 7.741 1.00 0.00 C ATOM 258 O SER A 46 0.899 10.507 8.583 1.00 0.00 O ATOM 259 CB SER A 46 -2.064 10.236 7.144 1.00 0.00 C ATOM 260 OG SER A 46 -2.319 11.056 8.271 1.00 0.00 O ATOM 0 H SER A 46 -1.193 9.111 5.154 1.00 0.00 H new ATOM 0 HA SER A 46 -0.348 11.469 6.606 1.00 0.00 H new ATOM 0 HB2 SER A 46 -2.744 10.496 6.332 1.00 0.00 H new ATOM 0 HB3 SER A 46 -2.250 9.191 7.393 1.00 0.00 H new ATOM 0 HG SER A 46 -3.249 10.939 8.557 1.00 0.00 H new ATOM 266 N LEU A 47 0.443 8.493 7.685 1.00 0.00 N ATOM 267 CA LEU A 47 1.078 7.594 8.635 1.00 0.00 C ATOM 268 C LEU A 47 2.611 7.647 8.626 1.00 0.00 C ATOM 269 O LEU A 47 3.250 7.541 9.679 1.00 0.00 O ATOM 270 CB LEU A 47 0.490 6.258 8.170 1.00 0.00 C ATOM 271 CG LEU A 47 0.568 5.082 9.140 1.00 0.00 C ATOM 272 CD1 LEU A 47 -0.520 4.127 8.673 1.00 0.00 C ATOM 273 CD2 LEU A 47 1.925 4.398 9.063 1.00 0.00 C ATOM 0 H LEU A 47 0.052 7.977 6.897 1.00 0.00 H new ATOM 0 HA LEU A 47 0.884 7.832 9.681 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.559 6.420 7.920 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.996 5.969 7.249 1.00 0.00 H new ATOM 0 HG LEU A 47 0.437 5.402 10.174 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.535 3.249 9.318 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.487 4.627 8.719 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -0.319 3.820 7.647 1.00 0.00 H new ATOM 0 HD21 LEU A 47 1.952 3.564 9.764 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.088 4.027 8.051 1.00 0.00 H new ATOM 0 HD23 LEU A 47 2.708 5.113 9.318 1.00 0.00 H new ATOM 285 N GLY A 48 3.198 7.808 7.434 1.00 0.00 N ATOM 286 CA GLY A 48 4.633 7.957 7.182 1.00 0.00 C ATOM 287 C GLY A 48 5.195 6.785 6.378 1.00 0.00 C ATOM 288 O GLY A 48 5.371 6.883 5.167 1.00 0.00 O ATOM 0 H GLY A 48 2.652 7.839 6.573 1.00 0.00 H new ATOM 0 HA2 GLY A 48 4.812 8.887 6.642 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.162 8.033 8.132 1.00 0.00 H new ATOM 292 N GLU A 49 5.386 5.645 7.031 1.00 0.00 N ATOM 293 CA GLU A 49 5.917 4.431 6.408 1.00 0.00 C ATOM 294 C GLU A 49 5.040 3.234 6.768 1.00 0.00 C ATOM 295 O GLU A 49 4.943 2.871 7.940 1.00 0.00 O ATOM 296 CB GLU A 49 7.358 4.170 6.879 1.00 0.00 C ATOM 297 CG GLU A 49 8.416 5.168 6.385 1.00 0.00 C ATOM 298 CD GLU A 49 8.775 6.296 7.364 1.00 0.00 C ATOM 299 OE1 GLU A 49 9.466 5.997 8.359 1.00 0.00 O ATOM 300 OE2 GLU A 49 8.448 7.470 7.074 1.00 0.00 O ATOM 0 H GLU A 49 5.174 5.533 8.022 1.00 0.00 H new ATOM 0 HA GLU A 49 5.917 4.570 5.327 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.369 4.168 7.969 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.650 3.171 6.556 1.00 0.00 H new ATOM 0 HG2 GLU A 49 9.325 4.617 6.145 1.00 0.00 H new ATOM 0 HG3 GLU A 49 8.061 5.616 5.457 1.00 0.00 H new ATOM 307 N ALA A 50 4.423 2.584 5.777 1.00 0.00 N ATOM 308 CA ALA A 50 3.477 1.491 6.018 1.00 0.00 C ATOM 309 C ALA A 50 4.002 0.173 5.441 1.00 0.00 C ATOM 310 O ALA A 50 4.410 0.091 4.284 1.00 0.00 O ATOM 311 CB ALA A 50 2.113 1.858 5.433 1.00 0.00 C ATOM 0 H ALA A 50 4.564 2.799 4.790 1.00 0.00 H new ATOM 0 HA ALA A 50 3.365 1.345 7.092 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.410 1.045 5.612 1.00 0.00 H new ATOM 0 HB2 ALA A 50 1.746 2.767 5.909 1.00 0.00 H new ATOM 0 HB3 ALA A 50 2.210 2.024 4.360 1.00 0.00 H new ATOM 317 N ARG A 51 4.013 -0.881 6.256 1.00 0.00 N ATOM 318 CA ARG A 51 4.493 -2.209 5.845 1.00 0.00 C ATOM 319 C ARG A 51 3.401 -2.954 5.075 1.00 0.00 C ATOM 320 O ARG A 51 2.261 -2.515 5.047 1.00 0.00 O ATOM 321 CB ARG A 51 5.064 -2.956 7.066 1.00 0.00 C ATOM 322 CG ARG A 51 6.400 -2.271 7.402 1.00 0.00 C ATOM 323 CD ARG A 51 7.039 -2.621 8.744 1.00 0.00 C ATOM 324 NE ARG A 51 7.910 -1.539 9.259 1.00 0.00 N ATOM 325 CZ ARG A 51 7.507 -0.448 9.900 1.00 0.00 C ATOM 326 NH1 ARG A 51 6.254 -0.206 10.169 1.00 0.00 N ATOM 327 NH2 ARG A 51 8.370 0.458 10.262 1.00 0.00 N ATOM 0 H ARG A 51 3.690 -0.843 7.223 1.00 0.00 H new ATOM 0 HA ARG A 51 5.321 -2.124 5.142 1.00 0.00 H new ATOM 0 HB2 ARG A 51 4.377 -2.904 7.910 1.00 0.00 H new ATOM 0 HB3 ARG A 51 5.214 -4.012 6.841 1.00 0.00 H new ATOM 0 HG2 ARG A 51 7.113 -2.513 6.614 1.00 0.00 H new ATOM 0 HG3 ARG A 51 6.245 -1.192 7.371 1.00 0.00 H new ATOM 0 HD2 ARG A 51 6.255 -2.829 9.472 1.00 0.00 H new ATOM 0 HD3 ARG A 51 7.625 -3.534 8.636 1.00 0.00 H new ATOM 0 HE ARG A 51 8.913 -1.642 9.107 1.00 0.00 H new ATOM 0 HH11 ARG A 51 5.534 -0.870 9.884 1.00 0.00 H new ATOM 0 HH12 ARG A 51 5.994 0.647 10.664 1.00 0.00 H new ATOM 0 HH21 ARG A 51 9.360 0.331 10.053 1.00 0.00 H new ATOM 0 HH22 ARG A 51 8.055 1.294 10.754 1.00 0.00 H new ATOM 341 N VAL A 52 3.715 -4.060 4.401 1.00 0.00 N ATOM 342 CA VAL A 52 2.755 -4.741 3.511 1.00 0.00 C ATOM 343 C VAL A 52 1.469 -5.183 4.195 1.00 0.00 C ATOM 344 O VAL A 52 0.382 -5.199 3.624 1.00 0.00 O ATOM 345 CB VAL A 52 3.367 -5.901 2.716 1.00 0.00 C ATOM 346 CG1 VAL A 52 4.806 -6.193 3.146 1.00 0.00 C ATOM 347 CG2 VAL A 52 2.549 -7.186 2.733 1.00 0.00 C ATOM 0 H VAL A 52 4.629 -4.511 4.450 1.00 0.00 H new ATOM 0 HA VAL A 52 2.482 -3.962 2.800 1.00 0.00 H new ATOM 0 HB VAL A 52 3.361 -5.547 1.685 1.00 0.00 H new ATOM 0 HG11 VAL A 52 5.201 -7.021 2.558 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.421 -5.308 2.984 1.00 0.00 H new ATOM 0 HG13 VAL A 52 4.823 -6.458 4.203 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.059 -7.950 2.145 1.00 0.00 H new ATOM 0 HG22 VAL A 52 2.438 -7.533 3.760 1.00 0.00 H new ATOM 0 HG23 VAL A 52 1.565 -6.996 2.305 1.00 0.00 H new ATOM 357 N ASP A 53 1.641 -5.668 5.405 1.00 0.00 N ATOM 358 CA ASP A 53 0.559 -6.089 6.268 1.00 0.00 C ATOM 359 C ASP A 53 -0.241 -4.897 6.828 1.00 0.00 C ATOM 360 O ASP A 53 -1.428 -5.025 7.099 1.00 0.00 O ATOM 361 CB ASP A 53 1.233 -6.952 7.334 1.00 0.00 C ATOM 362 CG ASP A 53 2.100 -6.109 8.276 1.00 0.00 C ATOM 363 OD1 ASP A 53 3.206 -5.702 7.842 1.00 0.00 O ATOM 364 OD2 ASP A 53 1.663 -5.842 9.417 1.00 0.00 O ATOM 0 H ASP A 53 2.562 -5.784 5.827 1.00 0.00 H new ATOM 0 HA ASP A 53 -0.205 -6.659 5.739 1.00 0.00 H new ATOM 0 HB2 ASP A 53 0.473 -7.478 7.911 1.00 0.00 H new ATOM 0 HB3 ASP A 53 1.850 -7.711 6.852 1.00 0.00 H new ATOM 369 N GLU A 54 0.401 -3.732 6.914 1.00 0.00 N ATOM 370 CA GLU A 54 -0.135 -2.457 7.380 1.00 0.00 C ATOM 371 C GLU A 54 -1.030 -1.807 6.315 1.00 0.00 C ATOM 372 O GLU A 54 -2.214 -1.576 6.524 1.00 0.00 O ATOM 373 CB GLU A 54 1.068 -1.560 7.717 1.00 0.00 C ATOM 374 CG GLU A 54 1.235 -1.205 9.198 1.00 0.00 C ATOM 375 CD GLU A 54 0.090 -0.406 9.818 1.00 0.00 C ATOM 376 OE1 GLU A 54 -0.875 -0.073 9.106 1.00 0.00 O ATOM 377 OE2 GLU A 54 0.201 -0.111 11.032 1.00 0.00 O ATOM 0 H GLU A 54 1.380 -3.651 6.639 1.00 0.00 H new ATOM 0 HA GLU A 54 -0.762 -2.604 8.259 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.976 -2.058 7.377 1.00 0.00 H new ATOM 0 HB3 GLU A 54 0.979 -0.635 7.148 1.00 0.00 H new ATOM 0 HG2 GLU A 54 1.357 -2.129 9.763 1.00 0.00 H new ATOM 0 HG3 GLU A 54 2.157 -0.635 9.315 1.00 0.00 H new ATOM 384 N ILE A 55 -0.486 -1.614 5.110 1.00 0.00 N ATOM 385 CA ILE A 55 -1.226 -1.050 3.958 1.00 0.00 C ATOM 386 C ILE A 55 -2.504 -1.828 3.652 1.00 0.00 C ATOM 387 O ILE A 55 -3.538 -1.240 3.342 1.00 0.00 O ATOM 388 CB ILE A 55 -0.349 -1.018 2.695 1.00 0.00 C ATOM 389 CG1 ILE A 55 0.168 -2.433 2.398 1.00 0.00 C ATOM 390 CG2 ILE A 55 0.829 -0.076 2.916 1.00 0.00 C ATOM 391 CD1 ILE A 55 1.274 -2.510 1.382 1.00 0.00 C ATOM 0 H ILE A 55 0.485 -1.843 4.897 1.00 0.00 H new ATOM 0 HA ILE A 55 -1.498 -0.034 4.243 1.00 0.00 H new ATOM 0 HB ILE A 55 -0.939 -0.663 1.850 1.00 0.00 H new ATOM 0 HG12 ILE A 55 0.520 -2.877 3.329 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -0.666 -3.042 2.050 1.00 0.00 H new ATOM 0 HG21 ILE A 55 1.450 -0.054 2.021 1.00 0.00 H new ATOM 0 HG22 ILE A 55 0.458 0.927 3.125 1.00 0.00 H new ATOM 0 HG23 ILE A 55 1.422 -0.427 3.760 1.00 0.00 H new ATOM 0 HD11 ILE A 55 1.569 -3.550 1.243 1.00 0.00 H new ATOM 0 HD12 ILE A 55 0.926 -2.102 0.433 1.00 0.00 H new ATOM 0 HD13 ILE A 55 2.131 -1.934 1.732 1.00 0.00 H new ATOM 403 N TYR A 56 -2.433 -3.160 3.745 1.00 0.00 N ATOM 404 CA TYR A 56 -3.556 -4.067 3.644 1.00 0.00 C ATOM 405 C TYR A 56 -4.527 -3.950 4.813 1.00 0.00 C ATOM 406 O TYR A 56 -5.736 -3.982 4.604 1.00 0.00 O ATOM 407 CB TYR A 56 -2.927 -5.453 3.607 1.00 0.00 C ATOM 408 CG TYR A 56 -3.886 -6.615 3.682 1.00 0.00 C ATOM 409 CD1 TYR A 56 -5.039 -6.656 2.886 1.00 0.00 C ATOM 410 CD2 TYR A 56 -3.606 -7.650 4.580 1.00 0.00 C ATOM 411 CE1 TYR A 56 -5.955 -7.715 3.031 1.00 0.00 C ATOM 412 CE2 TYR A 56 -4.536 -8.697 4.767 1.00 0.00 C ATOM 413 CZ TYR A 56 -5.713 -8.733 3.983 1.00 0.00 C ATOM 414 OH TYR A 56 -6.599 -9.761 4.106 1.00 0.00 O ATOM 0 H TYR A 56 -1.549 -3.645 3.899 1.00 0.00 H new ATOM 0 HA TYR A 56 -4.156 -3.842 2.762 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -2.348 -5.544 2.688 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -2.224 -5.534 4.436 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -5.224 -5.876 2.162 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -2.677 -7.649 5.131 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -6.842 -7.750 2.416 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -4.350 -9.465 5.503 1.00 0.00 H new ATOM 0 HH TYR A 56 -6.290 -10.378 4.802 1.00 0.00 H new ATOM 424 N ALA A 57 -4.011 -3.768 6.025 1.00 0.00 N ATOM 425 CA ALA A 57 -4.855 -3.599 7.212 1.00 0.00 C ATOM 426 C ALA A 57 -5.828 -2.406 7.124 1.00 0.00 C ATOM 427 O ALA A 57 -6.859 -2.416 7.797 1.00 0.00 O ATOM 428 CB ALA A 57 -3.993 -3.498 8.469 1.00 0.00 C ATOM 0 H ALA A 57 -3.009 -3.733 6.215 1.00 0.00 H new ATOM 0 HA ALA A 57 -5.481 -4.490 7.266 1.00 0.00 H new ATOM 0 HB1 ALA A 57 -4.635 -3.373 9.341 1.00 0.00 H new ATOM 0 HB2 ALA A 57 -3.403 -4.408 8.580 1.00 0.00 H new ATOM 0 HB3 ALA A 57 -3.325 -2.641 8.384 1.00 0.00 H new ATOM 434 N GLN A 58 -5.538 -1.393 6.294 1.00 0.00 N ATOM 435 CA GLN A 58 -6.398 -0.212 6.162 1.00 0.00 C ATOM 436 C GLN A 58 -7.605 -0.391 5.202 1.00 0.00 C ATOM 437 O GLN A 58 -8.379 0.550 4.995 1.00 0.00 O ATOM 438 CB GLN A 58 -5.510 0.968 5.739 1.00 0.00 C ATOM 439 CG GLN A 58 -5.060 1.880 6.891 1.00 0.00 C ATOM 440 CD GLN A 58 -3.584 1.749 7.215 1.00 0.00 C ATOM 441 OE1 GLN A 58 -2.756 2.570 6.850 1.00 0.00 O ATOM 442 NE2 GLN A 58 -3.245 0.695 7.903 1.00 0.00 N ATOM 0 H GLN A 58 -4.708 -1.370 5.701 1.00 0.00 H new ATOM 0 HA GLN A 58 -6.864 -0.029 7.130 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -4.625 0.577 5.237 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -6.052 1.569 5.009 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -5.278 2.916 6.632 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -5.643 1.645 7.781 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -3.957 0.026 8.195 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -2.268 0.540 8.150 1.00 0.00 H new ATOM 451 N ILE A 59 -7.747 -1.574 4.592 1.00 0.00 N ATOM 452 CA ILE A 59 -8.669 -1.903 3.484 1.00 0.00 C ATOM 453 C ILE A 59 -9.912 -2.716 3.954 1.00 0.00 C ATOM 454 O ILE A 59 -9.817 -3.935 4.099 1.00 0.00 O ATOM 455 CB ILE A 59 -7.841 -2.646 2.406 1.00 0.00 C ATOM 456 CG1 ILE A 59 -6.685 -1.719 1.955 1.00 0.00 C ATOM 457 CG2 ILE A 59 -8.679 -3.043 1.183 1.00 0.00 C ATOM 458 CD1 ILE A 59 -5.812 -2.296 0.856 1.00 0.00 C ATOM 0 H ILE A 59 -7.189 -2.381 4.872 1.00 0.00 H new ATOM 0 HA ILE A 59 -9.092 -0.989 3.067 1.00 0.00 H new ATOM 0 HB ILE A 59 -7.465 -3.569 2.848 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -7.106 -0.775 1.610 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -6.059 -1.492 2.818 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -8.047 -3.560 0.461 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -9.488 -3.703 1.495 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -9.098 -2.148 0.723 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -5.029 -1.582 0.601 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.358 -3.225 1.202 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -6.421 -2.496 -0.025 1.00 0.00 H new ATOM 470 N PRO A 60 -11.083 -2.079 4.199 1.00 0.00 N ATOM 471 CA PRO A 60 -12.270 -2.726 4.788 1.00 0.00 C ATOM 472 C PRO A 60 -13.134 -3.561 3.813 1.00 0.00 C ATOM 473 O PRO A 60 -13.096 -3.393 2.596 1.00 0.00 O ATOM 474 CB PRO A 60 -13.097 -1.565 5.355 1.00 0.00 C ATOM 475 CG PRO A 60 -12.790 -0.423 4.391 1.00 0.00 C ATOM 476 CD PRO A 60 -11.309 -0.643 4.099 1.00 0.00 C ATOM 0 HA PRO A 60 -11.943 -3.459 5.525 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -14.161 -1.800 5.377 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -12.804 -1.321 6.376 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -13.397 -0.478 3.487 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -12.977 0.552 4.841 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -11.050 -0.277 3.106 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -10.687 -0.101 4.811 1.00 0.00 H new ATOM 484 N GLN A 61 -14.018 -4.406 4.375 1.00 0.00 N ATOM 485 CA GLN A 61 -14.942 -5.278 3.618 1.00 0.00 C ATOM 486 C GLN A 61 -15.944 -4.573 2.685 1.00 0.00 C ATOM 487 O GLN A 61 -16.378 -5.198 1.724 1.00 0.00 O ATOM 488 CB GLN A 61 -15.724 -6.205 4.570 1.00 0.00 C ATOM 489 CG GLN A 61 -15.034 -7.556 4.847 1.00 0.00 C ATOM 490 CD GLN A 61 -16.005 -8.727 4.675 1.00 0.00 C ATOM 491 OE1 GLN A 61 -16.844 -9.014 5.515 1.00 0.00 O ATOM 492 NE2 GLN A 61 -15.981 -9.414 3.552 1.00 0.00 N ATOM 0 H GLN A 61 -14.114 -4.505 5.386 1.00 0.00 H new ATOM 0 HA GLN A 61 -14.274 -5.837 2.962 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -15.878 -5.688 5.517 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -16.710 -6.394 4.146 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -14.189 -7.680 4.170 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -14.633 -7.560 5.861 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -15.290 -9.194 2.834 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -16.653 -10.166 3.400 1.00 0.00 H new ATOM 501 N GLU A 62 -16.243 -3.282 2.888 1.00 0.00 N ATOM 502 CA GLU A 62 -17.079 -2.441 2.004 1.00 0.00 C ATOM 503 C GLU A 62 -16.596 -2.437 0.530 1.00 0.00 C ATOM 504 O GLU A 62 -17.358 -2.228 -0.415 1.00 0.00 O ATOM 505 CB GLU A 62 -17.138 -1.020 2.622 1.00 0.00 C ATOM 506 CG GLU A 62 -18.026 -0.001 1.884 1.00 0.00 C ATOM 507 CD GLU A 62 -18.365 1.240 2.746 1.00 0.00 C ATOM 508 OE1 GLU A 62 -17.587 2.227 2.750 1.00 0.00 O ATOM 509 OE2 GLU A 62 -19.406 1.223 3.442 1.00 0.00 O ATOM 0 H GLU A 62 -15.899 -2.771 3.701 1.00 0.00 H new ATOM 0 HA GLU A 62 -18.083 -2.861 1.949 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -17.494 -1.106 3.649 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -16.124 -0.623 2.668 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -17.520 0.322 0.974 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -18.952 -0.488 1.578 1.00 0.00 H new ATOM 516 N LEU A 63 -15.311 -2.718 0.339 1.00 0.00 N ATOM 517 CA LEU A 63 -14.615 -2.717 -0.957 1.00 0.00 C ATOM 518 C LEU A 63 -14.666 -4.051 -1.700 1.00 0.00 C ATOM 519 O LEU A 63 -14.616 -4.064 -2.928 1.00 0.00 O ATOM 520 CB LEU A 63 -13.146 -2.372 -0.696 1.00 0.00 C ATOM 521 CG LEU A 63 -12.932 -1.082 0.102 1.00 0.00 C ATOM 522 CD1 LEU A 63 -11.436 -0.914 0.287 1.00 0.00 C ATOM 523 CD2 LEU A 63 -13.565 0.091 -0.625 1.00 0.00 C ATOM 0 H LEU A 63 -14.693 -2.964 1.113 1.00 0.00 H new ATOM 0 HA LEU A 63 -15.123 -1.990 -1.591 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -12.681 -3.199 -0.159 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -12.631 -2.283 -1.652 1.00 0.00 H new ATOM 0 HG LEU A 63 -13.411 -1.128 1.080 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -11.239 -0.003 0.853 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -11.038 -1.771 0.830 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -10.954 -0.846 -0.688 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -13.408 1.003 -0.050 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -13.108 0.199 -1.609 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -14.634 -0.086 -0.739 1.00 0.00 H new ATOM 535 N GLU A 64 -14.748 -5.151 -0.954 1.00 0.00 N ATOM 536 CA GLU A 64 -14.717 -6.551 -1.410 1.00 0.00 C ATOM 537 C GLU A 64 -13.325 -7.050 -1.891 1.00 0.00 C ATOM 538 O GLU A 64 -13.215 -8.126 -2.482 1.00 0.00 O ATOM 539 CB GLU A 64 -15.779 -6.826 -2.492 1.00 0.00 C ATOM 540 CG GLU A 64 -17.207 -6.330 -2.217 1.00 0.00 C ATOM 541 CD GLU A 64 -18.122 -6.745 -3.379 1.00 0.00 C ATOM 542 OE1 GLU A 64 -17.946 -6.185 -4.489 1.00 0.00 O ATOM 543 OE2 GLU A 64 -18.972 -7.654 -3.234 1.00 0.00 O ATOM 0 H GLU A 64 -14.845 -5.089 0.060 1.00 0.00 H new ATOM 0 HA GLU A 64 -14.953 -7.126 -0.515 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -15.438 -6.373 -3.423 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -15.821 -7.902 -2.658 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -17.576 -6.749 -1.281 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -17.212 -5.246 -2.104 1.00 0.00 H new ATOM 550 N TRP A 65 -12.271 -6.259 -1.683 1.00 0.00 N ATOM 551 CA TRP A 65 -10.890 -6.546 -2.115 1.00 0.00 C ATOM 552 C TRP A 65 -10.221 -7.674 -1.304 1.00 0.00 C ATOM 553 O TRP A 65 -10.675 -8.034 -0.216 1.00 0.00 O ATOM 554 CB TRP A 65 -10.047 -5.258 -2.041 1.00 0.00 C ATOM 555 CG TRP A 65 -10.368 -4.141 -3.001 1.00 0.00 C ATOM 556 CD1 TRP A 65 -11.447 -4.057 -3.820 1.00 0.00 C ATOM 557 CD2 TRP A 65 -9.575 -2.947 -3.293 1.00 0.00 C ATOM 558 NE1 TRP A 65 -11.365 -2.922 -4.599 1.00 0.00 N ATOM 559 CE2 TRP A 65 -10.212 -2.216 -4.342 1.00 0.00 C ATOM 560 CE3 TRP A 65 -8.357 -2.414 -2.805 1.00 0.00 C ATOM 561 CZ2 TRP A 65 -9.660 -1.062 -4.904 1.00 0.00 C ATOM 562 CZ3 TRP A 65 -7.797 -1.247 -3.358 1.00 0.00 C ATOM 563 CH2 TRP A 65 -8.430 -0.581 -4.422 1.00 0.00 C ATOM 0 H TRP A 65 -12.352 -5.368 -1.193 1.00 0.00 H new ATOM 0 HA TRP A 65 -10.943 -6.901 -3.144 1.00 0.00 H new ATOM 0 HB2 TRP A 65 -10.132 -4.862 -1.029 1.00 0.00 H new ATOM 0 HB3 TRP A 65 -9.003 -5.534 -2.189 1.00 0.00 H new ATOM 0 HD1 TRP A 65 -12.253 -4.775 -3.856 1.00 0.00 H new ATOM 0 HE1 TRP A 65 -12.070 -2.641 -5.280 1.00 0.00 H new ATOM 0 HE3 TRP A 65 -7.848 -2.912 -1.993 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 -10.173 -0.544 -5.701 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 -6.871 -0.859 -2.961 1.00 0.00 H new ATOM 0 HH2 TRP A 65 -7.975 0.293 -4.865 1.00 0.00 H new ATOM 574 N SER A 66 -9.080 -8.177 -1.795 1.00 0.00 N ATOM 575 CA SER A 66 -8.253 -9.195 -1.129 1.00 0.00 C ATOM 576 C SER A 66 -6.794 -8.730 -1.022 1.00 0.00 C ATOM 577 O SER A 66 -6.415 -7.751 -1.674 1.00 0.00 O ATOM 578 CB SER A 66 -8.371 -10.506 -1.912 1.00 0.00 C ATOM 579 OG SER A 66 -7.752 -11.571 -1.225 1.00 0.00 O ATOM 0 H SER A 66 -8.695 -7.879 -2.692 1.00 0.00 H new ATOM 0 HA SER A 66 -8.607 -9.353 -0.110 1.00 0.00 H new ATOM 0 HB2 SER A 66 -9.423 -10.740 -2.078 1.00 0.00 H new ATOM 0 HB3 SER A 66 -7.912 -10.388 -2.894 1.00 0.00 H new ATOM 0 HG SER A 66 -7.845 -12.395 -1.747 1.00 0.00 H new ATOM 585 N LEU A 67 -5.944 -9.411 -0.236 1.00 0.00 N ATOM 586 CA LEU A 67 -4.533 -9.112 -0.123 1.00 0.00 C ATOM 587 C LEU A 67 -3.859 -9.020 -1.485 1.00 0.00 C ATOM 588 O LEU A 67 -3.176 -8.038 -1.759 1.00 0.00 O ATOM 589 CB LEU A 67 -3.845 -10.155 0.761 1.00 0.00 C ATOM 590 CG LEU A 67 -2.881 -9.609 1.827 1.00 0.00 C ATOM 591 CD1 LEU A 67 -1.851 -10.702 2.059 1.00 0.00 C ATOM 592 CD2 LEU A 67 -2.143 -8.343 1.400 1.00 0.00 C ATOM 0 H LEU A 67 -6.238 -10.197 0.344 1.00 0.00 H new ATOM 0 HA LEU A 67 -4.435 -8.132 0.345 1.00 0.00 H new ATOM 0 HB2 LEU A 67 -4.615 -10.741 1.263 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -3.293 -10.839 0.117 1.00 0.00 H new ATOM 0 HG LEU A 67 -3.458 -9.344 2.713 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.134 -10.372 2.811 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -2.352 -11.606 2.407 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -1.328 -10.913 1.126 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.482 -8.018 2.204 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -1.554 -8.549 0.507 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.866 -7.556 1.184 1.00 0.00 H new ATOM 604 N ALA A 68 -4.093 -10.007 -2.352 1.00 0.00 N ATOM 605 CA ALA A 68 -3.516 -10.026 -3.700 1.00 0.00 C ATOM 606 C ALA A 68 -3.809 -8.727 -4.472 1.00 0.00 C ATOM 607 O ALA A 68 -2.902 -8.215 -5.144 1.00 0.00 O ATOM 608 CB ALA A 68 -4.091 -11.250 -4.432 1.00 0.00 C ATOM 0 H ALA A 68 -4.684 -10.812 -2.143 1.00 0.00 H new ATOM 0 HA ALA A 68 -2.430 -10.095 -3.634 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -3.682 -11.296 -5.441 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -3.823 -12.157 -3.890 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -5.177 -11.166 -4.484 1.00 0.00 H new ATOM 614 N THR A 69 -5.006 -8.138 -4.318 1.00 0.00 N ATOM 615 CA THR A 69 -5.377 -6.865 -4.935 1.00 0.00 C ATOM 616 C THR A 69 -4.463 -5.727 -4.514 1.00 0.00 C ATOM 617 O THR A 69 -3.934 -5.027 -5.365 1.00 0.00 O ATOM 618 CB THR A 69 -6.834 -6.455 -4.643 1.00 0.00 C ATOM 619 OG1 THR A 69 -7.733 -7.531 -4.887 1.00 0.00 O ATOM 620 CG2 THR A 69 -7.192 -5.256 -5.529 1.00 0.00 C ATOM 0 H THR A 69 -5.751 -8.543 -3.751 1.00 0.00 H new ATOM 0 HA THR A 69 -5.269 -7.039 -6.006 1.00 0.00 H new ATOM 0 HB THR A 69 -6.924 -6.186 -3.591 1.00 0.00 H new ATOM 0 HG1 THR A 69 -8.649 -7.243 -4.692 1.00 0.00 H new ATOM 0 HG21 THR A 69 -8.221 -4.954 -5.334 1.00 0.00 H new ATOM 0 HG22 THR A 69 -6.522 -4.426 -5.306 1.00 0.00 H new ATOM 0 HG23 THR A 69 -7.088 -5.535 -6.578 1.00 0.00 H new ATOM 628 N VAL A 70 -4.297 -5.459 -3.216 1.00 0.00 N ATOM 629 CA VAL A 70 -3.460 -4.307 -2.832 1.00 0.00 C ATOM 630 C VAL A 70 -2.038 -4.524 -3.336 1.00 0.00 C ATOM 631 O VAL A 70 -1.478 -3.593 -3.899 1.00 0.00 O ATOM 632 CB VAL A 70 -3.471 -4.059 -1.308 1.00 0.00 C ATOM 633 CG1 VAL A 70 -2.906 -5.134 -0.379 1.00 0.00 C ATOM 634 CG2 VAL A 70 -2.767 -2.753 -0.983 1.00 0.00 C ATOM 0 H VAL A 70 -4.704 -5.989 -2.445 1.00 0.00 H new ATOM 0 HA VAL A 70 -3.879 -3.414 -3.295 1.00 0.00 H new ATOM 0 HB VAL A 70 -4.540 -4.054 -1.097 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -2.990 -4.802 0.656 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -3.467 -6.059 -0.510 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -1.857 -5.309 -0.620 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -2.782 -2.590 0.095 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -1.734 -2.800 -1.329 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -3.279 -1.930 -1.481 1.00 0.00 H new ATOM 644 N LYS A 71 -1.468 -5.730 -3.218 1.00 0.00 N ATOM 645 CA LYS A 71 -0.114 -6.053 -3.684 1.00 0.00 C ATOM 646 C LYS A 71 0.112 -5.685 -5.158 1.00 0.00 C ATOM 647 O LYS A 71 1.079 -5.004 -5.490 1.00 0.00 O ATOM 648 CB LYS A 71 0.129 -7.546 -3.462 1.00 0.00 C ATOM 649 CG LYS A 71 -0.124 -7.993 -2.017 1.00 0.00 C ATOM 650 CD LYS A 71 1.119 -8.664 -1.493 1.00 0.00 C ATOM 651 CE LYS A 71 0.945 -8.981 0.005 1.00 0.00 C ATOM 652 NZ LYS A 71 2.028 -9.865 0.501 1.00 0.00 N ATOM 0 H LYS A 71 -1.944 -6.523 -2.788 1.00 0.00 H new ATOM 0 HA LYS A 71 0.596 -5.457 -3.111 1.00 0.00 H new ATOM 0 HB2 LYS A 71 -0.517 -8.116 -4.130 1.00 0.00 H new ATOM 0 HB3 LYS A 71 1.157 -7.784 -3.734 1.00 0.00 H new ATOM 0 HG2 LYS A 71 -0.380 -7.135 -1.396 1.00 0.00 H new ATOM 0 HG3 LYS A 71 -0.969 -8.680 -1.977 1.00 0.00 H new ATOM 0 HD2 LYS A 71 1.311 -9.582 -2.049 1.00 0.00 H new ATOM 0 HD3 LYS A 71 1.983 -8.016 -1.640 1.00 0.00 H new ATOM 0 HE2 LYS A 71 0.940 -8.053 0.577 1.00 0.00 H new ATOM 0 HE3 LYS A 71 -0.021 -9.460 0.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 1.882 -10.059 1.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 2.016 -10.760 -0.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 2.947 -9.396 0.368 1.00 0.00 H new ATOM 666 N THR A 72 -0.820 -6.076 -6.029 1.00 0.00 N ATOM 667 CA THR A 72 -0.780 -5.708 -7.473 1.00 0.00 C ATOM 668 C THR A 72 -0.995 -4.206 -7.761 1.00 0.00 C ATOM 669 O THR A 72 -0.451 -3.662 -8.724 1.00 0.00 O ATOM 670 CB THR A 72 -1.706 -6.586 -8.333 1.00 0.00 C ATOM 671 OG1 THR A 72 -1.506 -6.338 -9.702 1.00 0.00 O ATOM 672 CG2 THR A 72 -3.188 -6.371 -8.061 1.00 0.00 C ATOM 0 H THR A 72 -1.622 -6.651 -5.772 1.00 0.00 H new ATOM 0 HA THR A 72 0.247 -5.916 -7.772 1.00 0.00 H new ATOM 0 HB THR A 72 -1.442 -7.608 -8.061 1.00 0.00 H new ATOM 0 HG1 THR A 72 -2.104 -6.908 -10.229 1.00 0.00 H new ATOM 0 HG21 THR A 72 -3.775 -7.025 -8.706 1.00 0.00 H new ATOM 0 HG22 THR A 72 -3.404 -6.601 -7.018 1.00 0.00 H new ATOM 0 HG23 THR A 72 -3.448 -5.332 -8.265 1.00 0.00 H new ATOM 680 N LEU A 73 -1.742 -3.493 -6.917 1.00 0.00 N ATOM 681 CA LEU A 73 -1.999 -2.068 -7.019 1.00 0.00 C ATOM 682 C LEU A 73 -0.743 -1.263 -6.627 1.00 0.00 C ATOM 683 O LEU A 73 -0.336 -0.331 -7.329 1.00 0.00 O ATOM 684 CB LEU A 73 -3.219 -1.847 -6.108 1.00 0.00 C ATOM 685 CG LEU A 73 -3.997 -0.554 -6.309 1.00 0.00 C ATOM 686 CD1 LEU A 73 -5.105 -0.524 -5.265 1.00 0.00 C ATOM 687 CD2 LEU A 73 -3.089 0.654 -6.159 1.00 0.00 C ATOM 0 H LEU A 73 -2.201 -3.917 -6.111 1.00 0.00 H new ATOM 0 HA LEU A 73 -2.218 -1.720 -8.028 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.905 -2.682 -6.249 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -2.881 -1.883 -5.072 1.00 0.00 H new ATOM 0 HG LEU A 73 -4.415 -0.516 -7.315 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -5.686 0.391 -5.378 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -5.757 -1.387 -5.401 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -4.666 -0.555 -4.268 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -3.668 1.565 -6.307 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -2.653 0.660 -5.160 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -2.293 0.605 -6.902 1.00 0.00 H new ATOM 699 N LEU A 74 -0.058 -1.670 -5.547 1.00 0.00 N ATOM 700 CA LEU A 74 1.210 -1.060 -5.129 1.00 0.00 C ATOM 701 C LEU A 74 2.194 -0.997 -6.266 1.00 0.00 C ATOM 702 O LEU A 74 2.705 0.065 -6.580 1.00 0.00 O ATOM 703 CB LEU A 74 1.891 -1.875 -4.030 1.00 0.00 C ATOM 704 CG LEU A 74 1.132 -1.885 -2.720 1.00 0.00 C ATOM 705 CD1 LEU A 74 1.924 -2.720 -1.728 1.00 0.00 C ATOM 706 CD2 LEU A 74 0.879 -0.464 -2.248 1.00 0.00 C ATOM 0 H LEU A 74 -0.368 -2.430 -4.941 1.00 0.00 H new ATOM 0 HA LEU A 74 0.951 -0.062 -4.776 1.00 0.00 H new ATOM 0 HB2 LEU A 74 2.015 -2.901 -4.375 1.00 0.00 H new ATOM 0 HB3 LEU A 74 2.890 -1.473 -3.858 1.00 0.00 H new ATOM 0 HG LEU A 74 0.147 -2.337 -2.833 1.00 0.00 H new ATOM 0 HD11 LEU A 74 1.399 -2.745 -0.773 1.00 0.00 H new ATOM 0 HD12 LEU A 74 2.030 -3.735 -2.110 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.911 -2.280 -1.588 1.00 0.00 H new ATOM 0 HD21 LEU A 74 0.332 -0.486 -1.305 1.00 0.00 H new ATOM 0 HD22 LEU A 74 1.831 0.046 -2.104 1.00 0.00 H new ATOM 0 HD23 LEU A 74 0.291 0.069 -2.996 1.00 0.00 H new ATOM 718 N GLY A 75 2.353 -2.132 -6.920 1.00 0.00 N ATOM 719 CA GLY A 75 3.231 -2.298 -8.080 1.00 0.00 C ATOM 720 C GLY A 75 2.959 -1.283 -9.190 1.00 0.00 C ATOM 721 O GLY A 75 3.869 -0.891 -9.910 1.00 0.00 O ATOM 0 H GLY A 75 1.867 -2.990 -6.659 1.00 0.00 H new ATOM 0 HA2 GLY A 75 4.268 -2.206 -7.759 1.00 0.00 H new ATOM 0 HA3 GLY A 75 3.109 -3.305 -8.479 1.00 0.00 H new ATOM 725 N ARG A 76 1.727 -0.780 -9.291 1.00 0.00 N ATOM 726 CA ARG A 76 1.371 0.312 -10.210 1.00 0.00 C ATOM 727 C ARG A 76 1.775 1.662 -9.634 1.00 0.00 C ATOM 728 O ARG A 76 2.400 2.443 -10.343 1.00 0.00 O ATOM 729 CB ARG A 76 -0.126 0.252 -10.536 1.00 0.00 C ATOM 730 CG ARG A 76 -0.459 -0.993 -11.379 1.00 0.00 C ATOM 731 CD ARG A 76 -1.860 -1.551 -11.091 1.00 0.00 C ATOM 732 NE ARG A 76 -2.323 -2.499 -12.124 1.00 0.00 N ATOM 733 CZ ARG A 76 -1.819 -3.673 -12.468 1.00 0.00 C ATOM 734 NH1 ARG A 76 -0.801 -4.203 -11.851 1.00 0.00 N ATOM 735 NH2 ARG A 76 -2.369 -4.339 -13.442 1.00 0.00 N ATOM 0 H ARG A 76 0.941 -1.118 -8.736 1.00 0.00 H new ATOM 0 HA ARG A 76 1.924 0.188 -11.141 1.00 0.00 H new ATOM 0 HB2 ARG A 76 -0.703 0.234 -9.611 1.00 0.00 H new ATOM 0 HB3 ARG A 76 -0.420 1.151 -11.077 1.00 0.00 H new ATOM 0 HG2 ARG A 76 -0.384 -0.740 -12.437 1.00 0.00 H new ATOM 0 HG3 ARG A 76 0.283 -1.767 -11.183 1.00 0.00 H new ATOM 0 HD2 ARG A 76 -1.855 -2.051 -10.122 1.00 0.00 H new ATOM 0 HD3 ARG A 76 -2.567 -0.725 -11.020 1.00 0.00 H new ATOM 0 HE ARG A 76 -3.149 -2.207 -12.647 1.00 0.00 H new ATOM 0 HH11 ARG A 76 -0.364 -3.710 -11.072 1.00 0.00 H new ATOM 0 HH12 ARG A 76 -0.442 -5.111 -12.147 1.00 0.00 H new ATOM 0 HH21 ARG A 76 -3.178 -3.955 -13.930 1.00 0.00 H new ATOM 0 HH22 ARG A 76 -1.991 -5.245 -13.718 1.00 0.00 H new ATOM 749 N LEU A 77 1.499 1.922 -8.347 1.00 0.00 N ATOM 750 CA LEU A 77 1.943 3.176 -7.694 1.00 0.00 C ATOM 751 C LEU A 77 3.451 3.401 -7.805 1.00 0.00 C ATOM 752 O LEU A 77 3.909 4.499 -8.123 1.00 0.00 O ATOM 753 CB LEU A 77 1.639 3.157 -6.187 1.00 0.00 C ATOM 754 CG LEU A 77 0.260 2.656 -5.789 1.00 0.00 C ATOM 755 CD1 LEU A 77 0.164 2.761 -4.286 1.00 0.00 C ATOM 756 CD2 LEU A 77 -0.817 3.412 -6.538 1.00 0.00 C ATOM 0 H LEU A 77 0.977 1.292 -7.738 1.00 0.00 H new ATOM 0 HA LEU A 77 1.400 3.966 -8.213 1.00 0.00 H new ATOM 0 HB2 LEU A 77 2.386 2.534 -5.694 1.00 0.00 H new ATOM 0 HB3 LEU A 77 1.762 4.168 -5.800 1.00 0.00 H new ATOM 0 HG LEU A 77 0.107 1.613 -6.066 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -0.815 2.410 -3.958 1.00 0.00 H new ATOM 0 HD12 LEU A 77 0.941 2.149 -3.828 1.00 0.00 H new ATOM 0 HD13 LEU A 77 0.296 3.800 -3.985 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -1.797 3.040 -6.240 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -0.746 4.474 -6.304 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -0.684 3.267 -7.610 1.00 0.00 H new ATOM 768 N VAL A 78 4.190 2.341 -7.464 1.00 0.00 N ATOM 769 CA VAL A 78 5.664 2.400 -7.363 1.00 0.00 C ATOM 770 C VAL A 78 6.359 2.539 -8.731 1.00 0.00 C ATOM 771 O VAL A 78 7.430 3.133 -8.811 1.00 0.00 O ATOM 772 CB VAL A 78 6.334 1.372 -6.402 1.00 0.00 C ATOM 773 CG1 VAL A 78 5.406 0.567 -5.466 1.00 0.00 C ATOM 774 CG2 VAL A 78 7.246 0.343 -7.076 1.00 0.00 C ATOM 0 H VAL A 78 3.796 1.425 -7.251 1.00 0.00 H new ATOM 0 HA VAL A 78 5.843 3.339 -6.839 1.00 0.00 H new ATOM 0 HB VAL A 78 6.910 2.079 -5.805 1.00 0.00 H new ATOM 0 HG11 VAL A 78 6.004 -0.109 -4.854 1.00 0.00 H new ATOM 0 HG12 VAL A 78 4.858 1.252 -4.820 1.00 0.00 H new ATOM 0 HG13 VAL A 78 4.701 -0.012 -6.063 1.00 0.00 H new ATOM 0 HG21 VAL A 78 7.662 -0.324 -6.321 1.00 0.00 H new ATOM 0 HG22 VAL A 78 6.669 -0.238 -7.796 1.00 0.00 H new ATOM 0 HG23 VAL A 78 8.057 0.858 -7.591 1.00 0.00 H new ATOM 784 N LYS A 79 5.756 2.025 -9.811 1.00 0.00 N ATOM 785 CA LYS A 79 6.166 2.243 -11.206 1.00 0.00 C ATOM 786 C LYS A 79 5.748 3.578 -11.819 1.00 0.00 C ATOM 787 O LYS A 79 6.288 3.978 -12.841 1.00 0.00 O ATOM 788 CB LYS A 79 5.596 1.080 -12.032 1.00 0.00 C ATOM 789 CG LYS A 79 6.299 -0.250 -11.717 1.00 0.00 C ATOM 790 CD LYS A 79 7.813 -0.191 -11.916 1.00 0.00 C ATOM 791 CE LYS A 79 8.089 0.269 -13.353 1.00 0.00 C ATOM 792 NZ LYS A 79 9.239 -0.409 -13.990 1.00 0.00 N ATOM 0 H LYS A 79 4.937 1.422 -9.735 1.00 0.00 H new ATOM 0 HA LYS A 79 7.255 2.280 -11.217 1.00 0.00 H new ATOM 0 HB2 LYS A 79 4.529 0.982 -11.832 1.00 0.00 H new ATOM 0 HB3 LYS A 79 5.702 1.303 -13.094 1.00 0.00 H new ATOM 0 HG2 LYS A 79 6.085 -0.532 -10.686 1.00 0.00 H new ATOM 0 HG3 LYS A 79 5.885 -1.032 -12.354 1.00 0.00 H new ATOM 0 HD2 LYS A 79 8.264 0.499 -11.203 1.00 0.00 H new ATOM 0 HD3 LYS A 79 8.258 -1.170 -11.738 1.00 0.00 H new ATOM 0 HE2 LYS A 79 7.198 0.096 -13.957 1.00 0.00 H new ATOM 0 HE3 LYS A 79 8.269 1.344 -13.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 9.363 -0.047 -14.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 10.101 -0.224 -13.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 9.063 -1.433 -14.024 1.00 0.00 H new ATOM 806 N LYS A 80 4.762 4.230 -11.214 1.00 0.00 N ATOM 807 CA LYS A 80 4.127 5.490 -11.670 1.00 0.00 C ATOM 808 C LYS A 80 4.552 6.730 -10.863 1.00 0.00 C ATOM 809 O LYS A 80 3.810 7.708 -10.812 1.00 0.00 O ATOM 810 CB LYS A 80 2.592 5.329 -11.720 1.00 0.00 C ATOM 811 CG LYS A 80 2.133 4.470 -12.909 1.00 0.00 C ATOM 812 CD LYS A 80 0.626 4.177 -12.843 1.00 0.00 C ATOM 813 CE LYS A 80 0.127 3.616 -14.181 1.00 0.00 C ATOM 814 NZ LYS A 80 -0.321 4.695 -15.090 1.00 0.00 N ATOM 0 H LYS A 80 4.353 3.887 -10.345 1.00 0.00 H new ATOM 0 HA LYS A 80 4.493 5.677 -12.680 1.00 0.00 H new ATOM 0 HB2 LYS A 80 2.246 4.874 -10.792 1.00 0.00 H new ATOM 0 HB3 LYS A 80 2.128 6.313 -11.785 1.00 0.00 H new ATOM 0 HG2 LYS A 80 2.364 4.984 -13.842 1.00 0.00 H new ATOM 0 HG3 LYS A 80 2.687 3.531 -12.917 1.00 0.00 H new ATOM 0 HD2 LYS A 80 0.423 3.463 -12.045 1.00 0.00 H new ATOM 0 HD3 LYS A 80 0.083 5.090 -12.600 1.00 0.00 H new ATOM 0 HE2 LYS A 80 0.924 3.046 -14.657 1.00 0.00 H new ATOM 0 HE3 LYS A 80 -0.696 2.925 -14.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 80 -0.652 4.280 -15.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 80 -1.098 5.223 -14.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 80 0.472 5.341 -15.280 1.00 0.00 H new ATOM 828 N GLU A 81 5.721 6.672 -10.222 1.00 0.00 N ATOM 829 CA GLU A 81 6.356 7.822 -9.547 1.00 0.00 C ATOM 830 C GLU A 81 5.526 8.426 -8.378 1.00 0.00 C ATOM 831 O GLU A 81 5.792 9.558 -7.957 1.00 0.00 O ATOM 832 CB GLU A 81 6.740 8.897 -10.601 1.00 0.00 C ATOM 833 CG GLU A 81 7.654 8.410 -11.742 1.00 0.00 C ATOM 834 CD GLU A 81 7.523 9.311 -12.980 1.00 0.00 C ATOM 835 OE1 GLU A 81 8.120 10.419 -13.010 1.00 0.00 O ATOM 836 OE2 GLU A 81 6.763 8.940 -13.905 1.00 0.00 O ATOM 0 H GLU A 81 6.268 5.814 -10.152 1.00 0.00 H new ATOM 0 HA GLU A 81 7.257 7.443 -9.064 1.00 0.00 H new ATOM 0 HB2 GLU A 81 5.824 9.296 -11.037 1.00 0.00 H new ATOM 0 HB3 GLU A 81 7.235 9.722 -10.089 1.00 0.00 H new ATOM 0 HG2 GLU A 81 8.690 8.401 -11.403 1.00 0.00 H new ATOM 0 HG3 GLU A 81 7.396 7.384 -12.006 1.00 0.00 H new ATOM 843 N MET A 82 4.524 7.709 -7.828 1.00 0.00 N ATOM 844 CA MET A 82 3.711 8.188 -6.709 1.00 0.00 C ATOM 845 C MET A 82 4.419 7.897 -5.383 1.00 0.00 C ATOM 846 O MET A 82 4.611 8.792 -4.561 1.00 0.00 O ATOM 847 CB MET A 82 2.338 7.483 -6.713 1.00 0.00 C ATOM 848 CG MET A 82 1.551 7.624 -8.021 1.00 0.00 C ATOM 849 SD MET A 82 0.879 9.272 -8.344 1.00 0.00 S ATOM 850 CE MET A 82 0.443 9.049 -10.092 1.00 0.00 C ATOM 0 H MET A 82 4.261 6.779 -8.154 1.00 0.00 H new ATOM 0 HA MET A 82 3.569 9.263 -6.818 1.00 0.00 H new ATOM 0 HB2 MET A 82 2.488 6.423 -6.507 1.00 0.00 H new ATOM 0 HB3 MET A 82 1.736 7.884 -5.897 1.00 0.00 H new ATOM 0 HG2 MET A 82 2.202 7.346 -8.850 1.00 0.00 H new ATOM 0 HG3 MET A 82 0.728 6.910 -8.009 1.00 0.00 H new ATOM 0 HE1 MET A 82 0.007 9.970 -10.479 1.00 0.00 H new ATOM 0 HE2 MET A 82 1.339 8.805 -10.662 1.00 0.00 H new ATOM 0 HE3 MET A 82 -0.279 8.238 -10.186 1.00 0.00 H new ATOM 860 N LEU A 83 4.779 6.621 -5.180 1.00 0.00 N ATOM 861 CA LEU A 83 5.383 6.077 -3.959 1.00 0.00 C ATOM 862 C LEU A 83 6.659 5.296 -4.288 1.00 0.00 C ATOM 863 O LEU A 83 6.894 4.932 -5.439 1.00 0.00 O ATOM 864 CB LEU A 83 4.408 5.127 -3.210 1.00 0.00 C ATOM 865 CG LEU A 83 3.001 5.629 -2.836 1.00 0.00 C ATOM 866 CD1 LEU A 83 2.436 4.824 -1.664 1.00 0.00 C ATOM 867 CD2 LEU A 83 2.997 7.093 -2.440 1.00 0.00 C ATOM 0 H LEU A 83 4.650 5.908 -5.898 1.00 0.00 H new ATOM 0 HA LEU A 83 5.617 6.927 -3.319 1.00 0.00 H new ATOM 0 HB2 LEU A 83 4.284 4.235 -3.824 1.00 0.00 H new ATOM 0 HB3 LEU A 83 4.899 4.814 -2.289 1.00 0.00 H new ATOM 0 HG LEU A 83 2.386 5.500 -3.727 1.00 0.00 H new ATOM 0 HD11 LEU A 83 1.441 5.194 -1.415 1.00 0.00 H new ATOM 0 HD12 LEU A 83 2.373 3.772 -1.942 1.00 0.00 H new ATOM 0 HD13 LEU A 83 3.091 4.932 -0.799 1.00 0.00 H new ATOM 0 HD21 LEU A 83 1.982 7.398 -2.186 1.00 0.00 H new ATOM 0 HD22 LEU A 83 3.647 7.238 -1.577 1.00 0.00 H new ATOM 0 HD23 LEU A 83 3.359 7.696 -3.273 1.00 0.00 H new ATOM 879 N SER A 84 7.397 4.924 -3.242 1.00 0.00 N ATOM 880 CA SER A 84 8.535 3.993 -3.309 1.00 0.00 C ATOM 881 C SER A 84 8.461 2.907 -2.232 1.00 0.00 C ATOM 882 O SER A 84 7.582 2.911 -1.368 1.00 0.00 O ATOM 883 CB SER A 84 9.873 4.722 -3.174 1.00 0.00 C ATOM 884 OG SER A 84 9.924 5.863 -4.016 1.00 0.00 O ATOM 0 H SER A 84 7.219 5.268 -2.298 1.00 0.00 H new ATOM 0 HA SER A 84 8.473 3.524 -4.291 1.00 0.00 H new ATOM 0 HB2 SER A 84 10.022 5.025 -2.138 1.00 0.00 H new ATOM 0 HB3 SER A 84 10.687 4.043 -3.428 1.00 0.00 H new ATOM 0 HG SER A 84 10.789 6.311 -3.908 1.00 0.00 H new ATOM 890 N THR A 85 9.370 1.934 -2.283 1.00 0.00 N ATOM 891 CA THR A 85 9.334 0.783 -1.372 1.00 0.00 C ATOM 892 C THR A 85 10.716 0.195 -1.071 1.00 0.00 C ATOM 893 O THR A 85 11.616 0.176 -1.917 1.00 0.00 O ATOM 894 CB THR A 85 8.364 -0.252 -1.961 1.00 0.00 C ATOM 895 OG1 THR A 85 8.260 -1.408 -1.179 1.00 0.00 O ATOM 896 CG2 THR A 85 8.739 -0.680 -3.377 1.00 0.00 C ATOM 0 H THR A 85 10.144 1.917 -2.947 1.00 0.00 H new ATOM 0 HA THR A 85 8.977 1.114 -0.397 1.00 0.00 H new ATOM 0 HB THR A 85 7.405 0.265 -1.978 1.00 0.00 H new ATOM 0 HG1 THR A 85 7.331 -1.721 -1.179 1.00 0.00 H new ATOM 0 HG21 THR A 85 8.017 -1.412 -3.739 1.00 0.00 H new ATOM 0 HG22 THR A 85 8.734 0.190 -4.033 1.00 0.00 H new ATOM 0 HG23 THR A 85 9.734 -1.124 -3.371 1.00 0.00 H new ATOM 904 N GLU A 86 10.894 -0.293 0.157 1.00 0.00 N ATOM 905 CA GLU A 86 12.152 -0.808 0.726 1.00 0.00 C ATOM 906 C GLU A 86 11.934 -2.119 1.494 1.00 0.00 C ATOM 907 O GLU A 86 10.842 -2.393 1.990 1.00 0.00 O ATOM 908 CB GLU A 86 12.727 0.239 1.703 1.00 0.00 C ATOM 909 CG GLU A 86 13.626 1.280 1.021 1.00 0.00 C ATOM 910 CD GLU A 86 14.986 0.716 0.561 1.00 0.00 C ATOM 911 OE1 GLU A 86 15.234 -0.510 0.668 1.00 0.00 O ATOM 912 OE2 GLU A 86 15.817 1.533 0.092 1.00 0.00 O ATOM 0 H GLU A 86 10.124 -0.345 0.824 1.00 0.00 H new ATOM 0 HA GLU A 86 12.839 -1.000 -0.098 1.00 0.00 H new ATOM 0 HB2 GLU A 86 11.904 0.751 2.201 1.00 0.00 H new ATOM 0 HB3 GLU A 86 13.299 -0.273 2.477 1.00 0.00 H new ATOM 0 HG2 GLU A 86 13.102 1.691 0.158 1.00 0.00 H new ATOM 0 HG3 GLU A 86 13.799 2.106 1.711 1.00 0.00 H new ATOM 919 N LYS A 87 12.976 -2.941 1.634 1.00 0.00 N ATOM 920 CA LYS A 87 12.924 -4.204 2.396 1.00 0.00 C ATOM 921 C LYS A 87 13.326 -3.949 3.846 1.00 0.00 C ATOM 922 O LYS A 87 14.514 -3.833 4.135 1.00 0.00 O ATOM 923 CB LYS A 87 13.801 -5.244 1.679 1.00 0.00 C ATOM 924 CG LYS A 87 13.425 -6.708 1.941 1.00 0.00 C ATOM 925 CD LYS A 87 14.315 -7.396 2.974 1.00 0.00 C ATOM 926 CE LYS A 87 14.018 -6.943 4.399 1.00 0.00 C ATOM 927 NZ LYS A 87 15.199 -6.306 5.040 1.00 0.00 N ATOM 0 H LYS A 87 13.890 -2.753 1.221 1.00 0.00 H new ATOM 0 HA LYS A 87 11.912 -4.607 2.434 1.00 0.00 H new ATOM 0 HB2 LYS A 87 13.752 -5.059 0.606 1.00 0.00 H new ATOM 0 HB3 LYS A 87 14.837 -5.092 1.981 1.00 0.00 H new ATOM 0 HG2 LYS A 87 12.390 -6.753 2.279 1.00 0.00 H new ATOM 0 HG3 LYS A 87 13.478 -7.261 1.003 1.00 0.00 H new ATOM 0 HD2 LYS A 87 14.179 -8.475 2.904 1.00 0.00 H new ATOM 0 HD3 LYS A 87 15.360 -7.191 2.742 1.00 0.00 H new ATOM 0 HE2 LYS A 87 13.187 -6.238 4.389 1.00 0.00 H new ATOM 0 HE3 LYS A 87 13.702 -7.800 4.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 15.083 -6.321 6.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 16.059 -6.829 4.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 15.282 -5.322 4.715 1.00 0.00 H new ATOM 941 N GLU A 88 12.367 -3.964 4.768 1.00 0.00 N ATOM 942 CA GLU A 88 12.561 -3.737 6.206 1.00 0.00 C ATOM 943 C GLU A 88 11.576 -4.533 7.080 1.00 0.00 C ATOM 944 O GLU A 88 10.476 -4.878 6.658 1.00 0.00 O ATOM 945 CB GLU A 88 12.451 -2.237 6.526 1.00 0.00 C ATOM 946 CG GLU A 88 13.824 -1.603 6.770 1.00 0.00 C ATOM 947 CD GLU A 88 14.494 -2.051 8.083 1.00 0.00 C ATOM 948 OE1 GLU A 88 14.129 -3.134 8.600 1.00 0.00 O ATOM 949 OE2 GLU A 88 15.406 -1.349 8.571 1.00 0.00 O ATOM 0 H GLU A 88 11.392 -4.142 4.528 1.00 0.00 H new ATOM 0 HA GLU A 88 13.561 -4.097 6.447 1.00 0.00 H new ATOM 0 HB2 GLU A 88 11.956 -1.725 5.701 1.00 0.00 H new ATOM 0 HB3 GLU A 88 11.825 -2.099 7.408 1.00 0.00 H new ATOM 0 HG2 GLU A 88 14.481 -1.850 5.936 1.00 0.00 H new ATOM 0 HG3 GLU A 88 13.716 -0.518 6.780 1.00 0.00 H new ATOM 956 N GLY A 89 11.963 -4.845 8.321 1.00 0.00 N ATOM 957 CA GLY A 89 11.157 -5.645 9.260 1.00 0.00 C ATOM 958 C GLY A 89 10.813 -7.049 8.740 1.00 0.00 C ATOM 959 O GLY A 89 9.691 -7.512 8.916 1.00 0.00 O ATOM 0 H GLY A 89 12.857 -4.547 8.711 1.00 0.00 H new ATOM 0 HA2 GLY A 89 11.699 -5.739 10.201 1.00 0.00 H new ATOM 0 HA3 GLY A 89 10.232 -5.111 9.477 1.00 0.00 H new ATOM 963 N ARG A 90 11.750 -7.700 8.023 1.00 0.00 N ATOM 964 CA ARG A 90 11.570 -8.963 7.252 1.00 0.00 C ATOM 965 C ARG A 90 10.394 -8.949 6.238 1.00 0.00 C ATOM 966 O ARG A 90 10.002 -9.982 5.702 1.00 0.00 O ATOM 967 CB ARG A 90 11.515 -10.171 8.220 1.00 0.00 C ATOM 968 CG ARG A 90 12.575 -10.174 9.347 1.00 0.00 C ATOM 969 CD ARG A 90 14.025 -10.012 8.858 1.00 0.00 C ATOM 970 NE ARG A 90 14.961 -9.847 9.985 1.00 0.00 N ATOM 971 CZ ARG A 90 16.020 -9.062 10.070 1.00 0.00 C ATOM 972 NH1 ARG A 90 16.496 -8.380 9.067 1.00 0.00 N ATOM 973 NH2 ARG A 90 16.622 -8.948 11.212 1.00 0.00 N ATOM 0 H ARG A 90 12.705 -7.347 7.957 1.00 0.00 H new ATOM 0 HA ARG A 90 12.448 -9.063 6.613 1.00 0.00 H new ATOM 0 HB2 ARG A 90 10.526 -10.203 8.676 1.00 0.00 H new ATOM 0 HB3 ARG A 90 11.627 -11.086 7.638 1.00 0.00 H new ATOM 0 HG2 ARG A 90 12.348 -9.368 10.045 1.00 0.00 H new ATOM 0 HG3 ARG A 90 12.494 -11.108 9.902 1.00 0.00 H new ATOM 0 HD2 ARG A 90 14.311 -10.884 8.271 1.00 0.00 H new ATOM 0 HD3 ARG A 90 14.093 -9.147 8.198 1.00 0.00 H new ATOM 0 HE ARG A 90 14.765 -10.415 10.809 1.00 0.00 H new ATOM 0 HH11 ARG A 90 16.046 -8.436 8.153 1.00 0.00 H new ATOM 0 HH12 ARG A 90 17.318 -7.790 9.196 1.00 0.00 H new ATOM 0 HH21 ARG A 90 16.276 -9.459 12.024 1.00 0.00 H new ATOM 0 HH22 ARG A 90 17.442 -8.347 11.299 1.00 0.00 H new ATOM 987 N LYS A 91 9.913 -7.745 5.938 1.00 0.00 N ATOM 988 CA LYS A 91 8.753 -7.361 5.131 1.00 0.00 C ATOM 989 C LYS A 91 9.169 -6.242 4.170 1.00 0.00 C ATOM 990 O LYS A 91 10.339 -5.861 4.079 1.00 0.00 O ATOM 991 CB LYS A 91 7.649 -6.881 6.095 1.00 0.00 C ATOM 992 CG LYS A 91 6.828 -8.021 6.721 1.00 0.00 C ATOM 993 CD LYS A 91 5.999 -7.420 7.861 1.00 0.00 C ATOM 994 CE LYS A 91 4.876 -8.318 8.408 1.00 0.00 C ATOM 995 NZ LYS A 91 5.312 -9.251 9.477 1.00 0.00 N ATOM 0 H LYS A 91 10.383 -6.914 6.298 1.00 0.00 H new ATOM 0 HA LYS A 91 8.379 -8.198 4.541 1.00 0.00 H new ATOM 0 HB2 LYS A 91 8.106 -6.296 6.893 1.00 0.00 H new ATOM 0 HB3 LYS A 91 6.975 -6.214 5.557 1.00 0.00 H new ATOM 0 HG2 LYS A 91 6.179 -8.480 5.975 1.00 0.00 H new ATOM 0 HG3 LYS A 91 7.485 -8.805 7.097 1.00 0.00 H new ATOM 0 HD2 LYS A 91 6.671 -7.168 8.681 1.00 0.00 H new ATOM 0 HD3 LYS A 91 5.557 -6.487 7.512 1.00 0.00 H new ATOM 0 HE2 LYS A 91 4.077 -7.686 8.796 1.00 0.00 H new ATOM 0 HE3 LYS A 91 4.455 -8.896 7.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 4.501 -9.820 9.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 6.054 -9.880 9.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 5.687 -8.707 10.280 1.00 0.00 H new ATOM 1009 N PHE A 92 8.218 -5.756 3.380 1.00 0.00 N ATOM 1010 CA PHE A 92 8.398 -4.503 2.646 1.00 0.00 C ATOM 1011 C PHE A 92 7.823 -3.345 3.475 1.00 0.00 C ATOM 1012 O PHE A 92 6.808 -3.513 4.155 1.00 0.00 O ATOM 1013 CB PHE A 92 7.714 -4.557 1.281 1.00 0.00 C ATOM 1014 CG PHE A 92 8.565 -5.240 0.249 1.00 0.00 C ATOM 1015 CD1 PHE A 92 9.559 -4.504 -0.413 1.00 0.00 C ATOM 1016 CD2 PHE A 92 8.402 -6.610 -0.002 1.00 0.00 C ATOM 1017 CE1 PHE A 92 10.409 -5.142 -1.326 1.00 0.00 C ATOM 1018 CE2 PHE A 92 9.249 -7.250 -0.926 1.00 0.00 C ATOM 1019 CZ PHE A 92 10.256 -6.517 -1.585 1.00 0.00 C ATOM 0 H PHE A 92 7.316 -6.207 3.230 1.00 0.00 H new ATOM 0 HA PHE A 92 9.464 -4.348 2.479 1.00 0.00 H new ATOM 0 HB2 PHE A 92 6.764 -5.083 1.373 1.00 0.00 H new ATOM 0 HB3 PHE A 92 7.486 -3.544 0.950 1.00 0.00 H new ATOM 0 HD1 PHE A 92 9.669 -3.447 -0.219 1.00 0.00 H new ATOM 0 HD2 PHE A 92 7.633 -7.169 0.510 1.00 0.00 H new ATOM 0 HE1 PHE A 92 11.181 -4.579 -1.830 1.00 0.00 H new ATOM 0 HE2 PHE A 92 9.127 -8.304 -1.130 1.00 0.00 H new ATOM 0 HZ PHE A 92 10.910 -7.010 -2.289 1.00 0.00 H new ATOM 1029 N VAL A 93 8.448 -2.178 3.369 1.00 0.00 N ATOM 1030 CA VAL A 93 7.986 -0.881 3.859 1.00 0.00 C ATOM 1031 C VAL A 93 7.697 -0.069 2.606 1.00 0.00 C ATOM 1032 O VAL A 93 8.587 0.183 1.799 1.00 0.00 O ATOM 1033 CB VAL A 93 9.051 -0.176 4.729 1.00 0.00 C ATOM 1034 CG1 VAL A 93 8.735 1.322 4.850 1.00 0.00 C ATOM 1035 CG2 VAL A 93 9.093 -0.773 6.144 1.00 0.00 C ATOM 0 H VAL A 93 9.354 -2.106 2.906 1.00 0.00 H new ATOM 0 HA VAL A 93 7.111 -0.991 4.499 1.00 0.00 H new ATOM 0 HB VAL A 93 10.016 -0.321 4.243 1.00 0.00 H new ATOM 0 HG11 VAL A 93 9.494 1.805 5.466 1.00 0.00 H new ATOM 0 HG12 VAL A 93 8.730 1.774 3.858 1.00 0.00 H new ATOM 0 HG13 VAL A 93 7.756 1.451 5.312 1.00 0.00 H new ATOM 0 HG21 VAL A 93 9.851 -0.258 6.734 1.00 0.00 H new ATOM 0 HG22 VAL A 93 8.119 -0.652 6.619 1.00 0.00 H new ATOM 0 HG23 VAL A 93 9.338 -1.833 6.084 1.00 0.00 H new ATOM 1045 N TYR A 94 6.458 0.366 2.455 1.00 0.00 N ATOM 1046 CA TYR A 94 5.984 1.183 1.356 1.00 0.00 C ATOM 1047 C TYR A 94 5.853 2.614 1.878 1.00 0.00 C ATOM 1048 O TYR A 94 5.168 2.857 2.878 1.00 0.00 O ATOM 1049 CB TYR A 94 4.661 0.588 0.851 1.00 0.00 C ATOM 1050 CG TYR A 94 4.832 -0.776 0.194 1.00 0.00 C ATOM 1051 CD1 TYR A 94 4.770 -1.972 0.947 1.00 0.00 C ATOM 1052 CD2 TYR A 94 5.073 -0.844 -1.192 1.00 0.00 C ATOM 1053 CE1 TYR A 94 4.904 -3.218 0.308 1.00 0.00 C ATOM 1054 CE2 TYR A 94 5.265 -2.088 -1.821 1.00 0.00 C ATOM 1055 CZ TYR A 94 5.176 -3.279 -1.075 1.00 0.00 C ATOM 1056 OH TYR A 94 5.351 -4.468 -1.708 1.00 0.00 O ATOM 0 H TYR A 94 5.723 0.148 3.127 1.00 0.00 H new ATOM 0 HA TYR A 94 6.667 1.200 0.507 1.00 0.00 H new ATOM 0 HB2 TYR A 94 3.967 0.498 1.687 1.00 0.00 H new ATOM 0 HB3 TYR A 94 4.210 1.275 0.135 1.00 0.00 H new ATOM 0 HD1 TYR A 94 4.619 -1.928 2.016 1.00 0.00 H new ATOM 0 HD2 TYR A 94 5.111 0.064 -1.775 1.00 0.00 H new ATOM 0 HE1 TYR A 94 4.798 -4.130 0.877 1.00 0.00 H new ATOM 0 HE2 TYR A 94 5.481 -2.129 -2.878 1.00 0.00 H new ATOM 0 HH TYR A 94 5.528 -4.309 -2.659 1.00 0.00 H new ATOM 1066 N ARG A 95 6.576 3.550 1.252 1.00 0.00 N ATOM 1067 CA ARG A 95 6.599 4.955 1.705 1.00 0.00 C ATOM 1068 C ARG A 95 6.705 5.987 0.579 1.00 0.00 C ATOM 1069 O ARG A 95 7.243 5.676 -0.482 1.00 0.00 O ATOM 1070 CB ARG A 95 7.726 5.146 2.737 1.00 0.00 C ATOM 1071 CG ARG A 95 9.172 5.175 2.200 1.00 0.00 C ATOM 1072 CD ARG A 95 10.103 5.427 3.395 1.00 0.00 C ATOM 1073 NE ARG A 95 11.505 5.721 3.041 1.00 0.00 N ATOM 1074 CZ ARG A 95 12.056 6.927 3.062 1.00 0.00 C ATOM 1075 NH1 ARG A 95 11.375 8.033 2.977 1.00 0.00 N ATOM 1076 NH2 ARG A 95 13.341 7.078 3.235 1.00 0.00 N ATOM 0 H ARG A 95 7.153 3.365 0.432 1.00 0.00 H new ATOM 0 HA ARG A 95 5.629 5.145 2.165 1.00 0.00 H new ATOM 0 HB2 ARG A 95 7.544 6.080 3.268 1.00 0.00 H new ATOM 0 HB3 ARG A 95 7.653 4.343 3.470 1.00 0.00 H new ATOM 0 HG2 ARG A 95 9.419 4.231 1.714 1.00 0.00 H new ATOM 0 HG3 ARG A 95 9.288 5.959 1.452 1.00 0.00 H new ATOM 0 HD2 ARG A 95 9.708 6.261 3.975 1.00 0.00 H new ATOM 0 HD3 ARG A 95 10.084 4.551 4.043 1.00 0.00 H new ATOM 0 HE ARG A 95 12.095 4.938 2.759 1.00 0.00 H new ATOM 0 HH11 ARG A 95 10.359 8.001 2.888 1.00 0.00 H new ATOM 0 HH12 ARG A 95 11.857 8.932 2.999 1.00 0.00 H new ATOM 0 HH21 ARG A 95 13.939 6.261 3.357 1.00 0.00 H new ATOM 0 HH22 ARG A 95 13.747 8.013 3.248 1.00 0.00 H new ATOM 1090 N PRO A 96 6.205 7.219 0.780 1.00 0.00 N ATOM 1091 CA PRO A 96 6.491 8.330 -0.118 1.00 0.00 C ATOM 1092 C PRO A 96 7.948 8.789 0.069 1.00 0.00 C ATOM 1093 O PRO A 96 8.592 8.494 1.081 1.00 0.00 O ATOM 1094 CB PRO A 96 5.497 9.427 0.272 1.00 0.00 C ATOM 1095 CG PRO A 96 5.309 9.200 1.772 1.00 0.00 C ATOM 1096 CD PRO A 96 5.412 7.681 1.912 1.00 0.00 C ATOM 0 HA PRO A 96 6.384 8.063 -1.169 1.00 0.00 H new ATOM 0 HB2 PRO A 96 5.889 10.422 0.060 1.00 0.00 H new ATOM 0 HB3 PRO A 96 4.557 9.332 -0.272 1.00 0.00 H new ATOM 0 HG2 PRO A 96 6.075 9.711 2.355 1.00 0.00 H new ATOM 0 HG3 PRO A 96 4.344 9.572 2.118 1.00 0.00 H new ATOM 0 HD2 PRO A 96 5.885 7.409 2.855 1.00 0.00 H new ATOM 0 HD3 PRO A 96 4.423 7.222 1.907 1.00 0.00 H new