USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 493 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 Set 1.1: A 73 SER OG : rot 132:sc= 0.779 USER MOD Set 1.2: A 86 SER OG : rot -124:sc= 0.504 USER MOD Set 2.1: A 41 GLN : amide:sc= -0.102 K(o=-0.59,f=-1.5) USER MOD Set 2.2: A 43 HIS :FLIP no HE2:sc= -0.487 F(o=-2.3,f=-0.59) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0016 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl -113:sc= -0.779 (180deg=-1.8!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 SER OG : rot 180:sc= -0.286 USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 69 GLN : amide:sc= -0.928 K(o=-0.93,f=-4.5!) USER MOD Single : A 71 THR OG1 : rot 180:sc= 0.00481 USER MOD Single : A 72 TYR OH : rot 6:sc= 0.177 USER MOD Single : A 90 SER OG : rot 36:sc= 1.15 USER MOD Single : A 92 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 148 N LEU A 13 -5.838 4.552 -1.243 1.00 0.00 N ATOM 149 CA LEU A 13 -4.987 3.368 -1.299 1.00 0.00 C ATOM 150 C LEU A 13 -5.763 2.165 -1.827 1.00 0.00 C ATOM 151 O LEU A 13 -6.919 1.951 -1.464 1.00 0.00 O ATOM 152 CB LEU A 13 -4.421 3.056 0.087 1.00 0.00 C ATOM 153 CG LEU A 13 -3.652 1.741 0.218 1.00 0.00 C ATOM 154 CD1 LEU A 13 -2.353 1.803 -0.570 1.00 0.00 C ATOM 155 CD2 LEU A 13 -3.376 1.428 1.681 1.00 0.00 C ATOM 0 HA LEU A 13 -4.163 3.575 -1.982 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.759 3.871 0.379 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.246 3.044 0.800 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.266 0.940 -0.194 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.819 0.859 -0.465 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.574 1.980 -1.623 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.734 2.615 -0.188 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.828 0.489 1.755 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.782 2.230 2.119 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.320 1.341 2.219 1.00 0.00 H new ATOM 167 N VAL A 14 -5.117 1.381 -2.684 1.00 0.00 N ATOM 168 CA VAL A 14 -5.744 0.197 -3.259 1.00 0.00 C ATOM 169 C VAL A 14 -4.729 -0.922 -3.456 1.00 0.00 C ATOM 170 O VAL A 14 -3.807 -0.804 -4.264 1.00 0.00 O ATOM 171 CB VAL A 14 -6.410 0.515 -4.611 1.00 0.00 C ATOM 172 CG1 VAL A 14 -7.183 -0.690 -5.123 1.00 0.00 C ATOM 173 CG2 VAL A 14 -7.320 1.728 -4.484 1.00 0.00 C ATOM 0 H VAL A 14 -4.160 1.544 -2.995 1.00 0.00 H new ATOM 0 HA VAL A 14 -6.508 -0.130 -2.554 1.00 0.00 H new ATOM 0 HB VAL A 14 -5.629 0.749 -5.335 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -7.646 -0.446 -6.079 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -6.501 -1.530 -5.254 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.956 -0.959 -4.403 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.782 1.939 -5.448 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -8.096 1.525 -3.746 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -6.734 2.591 -4.166 1.00 0.00 H new ATOM 183 N VAL A 15 -4.903 -2.011 -2.713 1.00 0.00 N ATOM 184 CA VAL A 15 -4.003 -3.153 -2.807 1.00 0.00 C ATOM 185 C VAL A 15 -4.508 -4.169 -3.826 1.00 0.00 C ATOM 186 O VAL A 15 -5.682 -4.161 -4.195 1.00 0.00 O ATOM 187 CB VAL A 15 -3.837 -3.850 -1.443 1.00 0.00 C ATOM 188 CG1 VAL A 15 -3.146 -2.927 -0.452 1.00 0.00 C ATOM 189 CG2 VAL A 15 -5.187 -4.305 -0.910 1.00 0.00 C ATOM 0 H VAL A 15 -5.660 -2.125 -2.039 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.036 -2.768 -3.131 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.210 -4.731 -1.579 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.038 -3.437 0.505 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.161 -2.656 -0.833 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.743 -2.025 -0.317 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.051 -4.795 0.054 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.840 -3.441 -0.789 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.638 -5.005 -1.613 1.00 0.00 H new ATOM 199 N GLU A 16 -3.612 -5.042 -4.277 1.00 0.00 N ATOM 200 CA GLU A 16 -3.968 -6.063 -5.255 1.00 0.00 C ATOM 201 C GLU A 16 -3.355 -7.410 -4.881 1.00 0.00 C ATOM 202 O GLU A 16 -2.138 -7.559 -4.774 1.00 0.00 O ATOM 203 CB GLU A 16 -3.501 -5.649 -6.652 1.00 0.00 C ATOM 204 CG GLU A 16 -3.160 -6.823 -7.553 1.00 0.00 C ATOM 205 CD GLU A 16 -3.360 -6.508 -9.023 1.00 0.00 C ATOM 206 OE1 GLU A 16 -4.126 -5.571 -9.331 1.00 0.00 O ATOM 207 OE2 GLU A 16 -2.749 -7.198 -9.865 1.00 0.00 O ATOM 0 H GLU A 16 -2.636 -5.062 -3.981 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.053 -6.164 -5.258 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.282 -5.054 -7.125 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.625 -5.008 -6.558 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.123 -7.115 -7.386 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.780 -7.677 -7.281 1.00 0.00 H new ATOM 214 N PRO A 17 -4.219 -8.416 -4.677 1.00 0.00 N ATOM 215 CA PRO A 17 -5.670 -8.251 -4.801 1.00 0.00 C ATOM 216 C PRO A 17 -6.253 -7.393 -3.683 1.00 0.00 C ATOM 217 O PRO A 17 -5.585 -7.118 -2.687 1.00 0.00 O ATOM 218 CB PRO A 17 -6.199 -9.684 -4.707 1.00 0.00 C ATOM 219 CG PRO A 17 -5.159 -10.423 -3.939 1.00 0.00 C ATOM 220 CD PRO A 17 -3.845 -9.792 -4.309 1.00 0.00 C ATOM 0 HA PRO A 17 -5.945 -7.740 -5.724 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.163 -9.717 -4.200 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.344 -10.118 -5.696 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.339 -10.349 -2.867 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.167 -11.483 -4.191 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.143 -9.808 -3.476 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.368 -10.314 -5.138 1.00 0.00 H new ATOM 228 N GLU A 18 -7.503 -6.975 -3.856 1.00 0.00 N ATOM 229 CA GLU A 18 -8.176 -6.148 -2.861 1.00 0.00 C ATOM 230 C GLU A 18 -8.215 -6.850 -1.506 1.00 0.00 C ATOM 231 O GLU A 18 -7.799 -6.291 -0.493 1.00 0.00 O ATOM 232 CB GLU A 18 -9.598 -5.817 -3.317 1.00 0.00 C ATOM 233 CG GLU A 18 -10.442 -7.044 -3.618 1.00 0.00 C ATOM 234 CD GLU A 18 -11.551 -6.759 -4.612 1.00 0.00 C ATOM 235 OE1 GLU A 18 -11.274 -6.763 -5.829 1.00 0.00 O ATOM 236 OE2 GLU A 18 -12.698 -6.533 -4.171 1.00 0.00 O ATOM 0 H GLU A 18 -8.070 -7.195 -4.675 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.612 -5.222 -2.755 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -10.091 -5.228 -2.543 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -9.548 -5.193 -4.209 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.801 -7.834 -4.010 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -10.877 -7.418 -2.691 1.00 0.00 H new ATOM 243 N GLY A 19 -8.718 -8.081 -1.499 1.00 0.00 N ATOM 244 CA GLY A 19 -8.804 -8.840 -0.264 1.00 0.00 C ATOM 245 C GLY A 19 -7.629 -8.580 0.658 1.00 0.00 C ATOM 246 O GLY A 19 -7.777 -8.582 1.879 1.00 0.00 O ATOM 0 H GLY A 19 -9.067 -8.566 -2.326 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.730 -8.586 0.252 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.851 -9.904 -0.497 1.00 0.00 H new ATOM 250 N GLY A 20 -6.456 -8.358 0.072 1.00 0.00 N ATOM 251 CA GLY A 20 -5.268 -8.101 0.865 1.00 0.00 C ATOM 252 C GLY A 20 -4.622 -9.376 1.371 1.00 0.00 C ATOM 253 O GLY A 20 -3.909 -9.362 2.374 1.00 0.00 O ATOM 0 H GLY A 20 -6.308 -8.352 -0.937 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.547 -7.546 0.265 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.531 -7.469 1.713 1.00 0.00 H new ATOM 257 N ALA A 21 -4.873 -10.481 0.676 1.00 0.00 N ATOM 258 CA ALA A 21 -4.310 -11.769 1.061 1.00 0.00 C ATOM 259 C ALA A 21 -3.934 -12.592 -0.166 1.00 0.00 C ATOM 260 O ALA A 21 -4.712 -12.705 -1.114 1.00 0.00 O ATOM 261 CB ALA A 21 -5.294 -12.536 1.931 1.00 0.00 C ATOM 0 H ALA A 21 -5.462 -10.510 -0.156 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.402 -11.584 1.635 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.860 -13.496 2.211 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.511 -11.959 2.830 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.217 -12.703 1.376 1.00 0.00 H new ATOM 267 N VAL A 22 -2.735 -13.166 -0.144 1.00 0.00 N ATOM 268 CA VAL A 22 -2.255 -13.979 -1.255 1.00 0.00 C ATOM 269 C VAL A 22 -1.497 -15.203 -0.753 1.00 0.00 C ATOM 270 O VAL A 22 -1.118 -15.274 0.416 1.00 0.00 O ATOM 271 CB VAL A 22 -1.337 -13.168 -2.189 1.00 0.00 C ATOM 272 CG1 VAL A 22 -1.991 -11.847 -2.565 1.00 0.00 C ATOM 273 CG2 VAL A 22 0.016 -12.935 -1.535 1.00 0.00 C ATOM 0 H VAL A 22 -2.078 -13.083 0.632 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.134 -14.303 -1.813 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.179 -13.741 -3.103 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.328 -11.288 -3.225 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.934 -12.040 -3.077 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.180 -11.265 -1.663 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.652 -12.361 -2.209 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.120 -12.383 -0.605 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.487 -13.895 -1.322 1.00 0.00 H new ATOM 283 N ALA A 23 -1.279 -16.164 -1.645 1.00 0.00 N ATOM 284 CA ALA A 23 -0.564 -17.384 -1.293 1.00 0.00 C ATOM 285 C ALA A 23 0.911 -17.099 -1.027 1.00 0.00 C ATOM 286 O ALA A 23 1.445 -16.057 -1.408 1.00 0.00 O ATOM 287 CB ALA A 23 -0.712 -18.420 -2.398 1.00 0.00 C ATOM 0 H ALA A 23 -1.587 -16.121 -2.616 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.002 -17.780 -0.377 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.173 -19.326 -2.122 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.767 -18.654 -2.538 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.302 -18.023 -3.327 1.00 0.00 H new ATOM 293 N PRO A 24 1.586 -18.045 -0.358 1.00 0.00 N ATOM 294 CA PRO A 24 3.008 -17.918 -0.027 1.00 0.00 C ATOM 295 C PRO A 24 3.901 -18.014 -1.259 1.00 0.00 C ATOM 296 O PRO A 24 4.375 -19.093 -1.612 1.00 0.00 O ATOM 297 CB PRO A 24 3.261 -19.102 0.910 1.00 0.00 C ATOM 298 CG PRO A 24 2.221 -20.104 0.544 1.00 0.00 C ATOM 299 CD PRO A 24 1.013 -19.313 0.126 1.00 0.00 C ATOM 0 HA PRO A 24 3.238 -16.949 0.416 1.00 0.00 H new ATOM 0 HB2 PRO A 24 4.264 -19.506 0.775 1.00 0.00 H new ATOM 0 HB3 PRO A 24 3.174 -18.805 1.955 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.566 -20.747 -0.266 1.00 0.00 H new ATOM 0 HG3 PRO A 24 1.990 -20.753 1.389 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.449 -19.823 -0.655 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.329 -19.153 0.960 1.00 0.00 H new ATOM 307 N GLY A 25 4.128 -16.877 -1.910 1.00 0.00 N ATOM 308 CA GLY A 25 4.964 -16.855 -3.096 1.00 0.00 C ATOM 309 C GLY A 25 4.289 -16.173 -4.269 1.00 0.00 C ATOM 310 O GLY A 25 4.690 -16.356 -5.417 1.00 0.00 O ATOM 0 H GLY A 25 3.748 -15.971 -1.637 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.898 -16.341 -2.869 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.222 -17.877 -3.374 1.00 0.00 H new ATOM 314 N GLY A 26 3.258 -15.384 -3.980 1.00 0.00 N ATOM 315 CA GLY A 26 2.541 -14.685 -5.031 1.00 0.00 C ATOM 316 C GLY A 26 3.125 -13.317 -5.320 1.00 0.00 C ATOM 317 O GLY A 26 4.313 -13.079 -5.097 1.00 0.00 O ATOM 0 H GLY A 26 2.907 -15.217 -3.037 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.561 -15.285 -5.941 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.495 -14.577 -4.743 1.00 0.00 H new ATOM 321 N THR A 27 2.289 -12.412 -5.821 1.00 0.00 N ATOM 322 CA THR A 27 2.729 -11.061 -6.144 1.00 0.00 C ATOM 323 C THR A 27 1.640 -10.040 -5.839 1.00 0.00 C ATOM 324 O THR A 27 0.573 -10.052 -6.453 1.00 0.00 O ATOM 325 CB THR A 27 3.129 -10.940 -7.626 1.00 0.00 C ATOM 326 OG1 THR A 27 3.967 -12.040 -7.999 1.00 0.00 O ATOM 327 CG2 THR A 27 3.858 -9.630 -7.885 1.00 0.00 C ATOM 0 H THR A 27 1.303 -12.591 -6.012 1.00 0.00 H new ATOM 0 HA THR A 27 3.600 -10.856 -5.522 1.00 0.00 H new ATOM 0 HB THR A 27 2.220 -10.956 -8.227 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.216 -11.956 -8.943 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.130 -9.567 -8.939 1.00 0.00 H new ATOM 0 HG22 THR A 27 3.207 -8.794 -7.628 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.760 -9.588 -7.274 1.00 0.00 H new ATOM 335 N VAL A 28 1.914 -9.155 -4.886 1.00 0.00 N ATOM 336 CA VAL A 28 0.958 -8.124 -4.500 1.00 0.00 C ATOM 337 C VAL A 28 1.334 -6.773 -5.097 1.00 0.00 C ATOM 338 O VAL A 28 2.506 -6.395 -5.116 1.00 0.00 O ATOM 339 CB VAL A 28 0.865 -7.989 -2.968 1.00 0.00 C ATOM 340 CG1 VAL A 28 0.161 -6.696 -2.588 1.00 0.00 C ATOM 341 CG2 VAL A 28 0.151 -9.191 -2.370 1.00 0.00 C ATOM 0 H VAL A 28 2.791 -9.131 -4.366 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.012 -8.432 -4.889 1.00 0.00 H new ATOM 0 HB VAL A 28 1.876 -7.957 -2.561 1.00 0.00 H new ATOM 0 HG11 VAL A 28 0.105 -6.618 -1.502 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.719 -5.848 -2.984 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.846 -6.694 -3.005 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.094 -9.079 -1.287 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.856 -9.258 -2.781 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.702 -10.099 -2.612 1.00 0.00 H new ATOM 351 N THR A 29 0.333 -6.047 -5.584 1.00 0.00 N ATOM 352 CA THR A 29 0.558 -4.737 -6.182 1.00 0.00 C ATOM 353 C THR A 29 -0.170 -3.646 -5.407 1.00 0.00 C ATOM 354 O THR A 29 -1.386 -3.490 -5.527 1.00 0.00 O ATOM 355 CB THR A 29 0.095 -4.704 -7.651 1.00 0.00 C ATOM 356 OG1 THR A 29 0.886 -5.605 -8.435 1.00 0.00 O ATOM 357 CG2 THR A 29 0.205 -3.298 -8.221 1.00 0.00 C ATOM 0 H THR A 29 -0.643 -6.344 -5.576 1.00 0.00 H new ATOM 0 HA THR A 29 1.631 -4.551 -6.142 1.00 0.00 H new ATOM 0 HB THR A 29 -0.950 -5.013 -7.687 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.584 -5.579 -9.367 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.127 -3.299 -9.259 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.421 -2.620 -7.641 1.00 0.00 H new ATOM 0 HG23 THR A 29 1.242 -2.966 -8.172 1.00 0.00 H new ATOM 365 N LEU A 30 0.580 -2.891 -4.611 1.00 0.00 N ATOM 366 CA LEU A 30 0.006 -1.812 -3.816 1.00 0.00 C ATOM 367 C LEU A 30 -0.083 -0.524 -4.628 1.00 0.00 C ATOM 368 O LEU A 30 0.931 0.113 -4.917 1.00 0.00 O ATOM 369 CB LEU A 30 0.843 -1.578 -2.557 1.00 0.00 C ATOM 370 CG LEU A 30 0.787 -2.680 -1.499 1.00 0.00 C ATOM 371 CD1 LEU A 30 1.872 -3.717 -1.750 1.00 0.00 C ATOM 372 CD2 LEU A 30 0.925 -2.088 -0.104 1.00 0.00 C ATOM 0 H LEU A 30 1.587 -3.007 -4.499 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.002 -2.106 -3.525 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.882 -1.442 -2.856 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.519 -0.644 -2.098 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.182 -3.174 -1.568 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.817 -4.493 -0.987 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.728 -4.164 -2.734 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.850 -3.237 -1.709 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.883 -2.887 0.636 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.879 -1.568 -0.022 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.112 -1.385 0.075 1.00 0.00 H new ATOM 384 N THR A 31 -1.303 -0.143 -4.994 1.00 0.00 N ATOM 385 CA THR A 31 -1.525 1.069 -5.772 1.00 0.00 C ATOM 386 C THR A 31 -2.026 2.206 -4.888 1.00 0.00 C ATOM 387 O THR A 31 -3.166 2.188 -4.424 1.00 0.00 O ATOM 388 CB THR A 31 -2.539 0.831 -6.906 1.00 0.00 C ATOM 389 OG1 THR A 31 -2.313 -0.451 -7.504 1.00 0.00 O ATOM 390 CG2 THR A 31 -2.430 1.917 -7.966 1.00 0.00 C ATOM 0 H THR A 31 -2.153 -0.657 -4.764 1.00 0.00 H new ATOM 0 HA THR A 31 -0.564 1.346 -6.206 1.00 0.00 H new ATOM 0 HB THR A 31 -3.542 0.861 -6.480 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.963 -0.596 -8.223 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.156 1.728 -8.757 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.631 2.888 -7.514 1.00 0.00 H new ATOM 0 HG23 THR A 31 -1.425 1.914 -8.388 1.00 0.00 H new ATOM 398 N CYS A 32 -1.167 3.194 -4.659 1.00 0.00 N ATOM 399 CA CYS A 32 -1.522 4.340 -3.831 1.00 0.00 C ATOM 400 C CYS A 32 -1.478 5.631 -4.642 1.00 0.00 C ATOM 401 O CYS A 32 -0.489 6.362 -4.611 1.00 0.00 O ATOM 402 CB CYS A 32 -0.574 4.444 -2.635 1.00 0.00 C ATOM 403 SG CYS A 32 -0.904 5.868 -1.547 1.00 0.00 S ATOM 0 H CYS A 32 -0.220 3.224 -5.036 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.539 4.194 -3.468 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.644 3.528 -2.048 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.450 4.510 -3.001 1.00 0.00 H new ATOM 519 N GLN A 41 5.665 12.119 -4.486 1.00 0.00 N ATOM 520 CA GLN A 41 6.574 11.050 -4.091 1.00 0.00 C ATOM 521 C GLN A 41 5.870 10.043 -3.188 1.00 0.00 C ATOM 522 O GLN A 41 5.642 10.307 -2.007 1.00 0.00 O ATOM 523 CB GLN A 41 7.795 11.630 -3.373 1.00 0.00 C ATOM 524 CG GLN A 41 8.999 10.703 -3.377 1.00 0.00 C ATOM 525 CD GLN A 41 10.315 11.455 -3.341 1.00 0.00 C ATOM 526 OE1 GLN A 41 10.456 12.512 -3.958 1.00 0.00 O ATOM 527 NE2 GLN A 41 11.287 10.914 -2.617 1.00 0.00 N ATOM 0 HA GLN A 41 6.902 10.534 -4.993 1.00 0.00 H new ATOM 0 HB2 GLN A 41 8.071 12.572 -3.846 1.00 0.00 H new ATOM 0 HB3 GLN A 41 7.526 11.858 -2.342 1.00 0.00 H new ATOM 0 HG2 GLN A 41 8.942 10.036 -2.516 1.00 0.00 H new ATOM 0 HG3 GLN A 41 8.967 10.076 -4.268 1.00 0.00 H new ATOM 0 HE21 GLN A 41 11.126 10.037 -2.122 1.00 0.00 H new ATOM 0 HE22 GLN A 41 12.195 11.376 -2.556 1.00 0.00 H new ATOM 536 N ILE A 42 5.528 8.889 -3.751 1.00 0.00 N ATOM 537 CA ILE A 42 4.850 7.843 -2.996 1.00 0.00 C ATOM 538 C ILE A 42 5.854 6.890 -2.354 1.00 0.00 C ATOM 539 O ILE A 42 6.586 6.184 -3.048 1.00 0.00 O ATOM 540 CB ILE A 42 3.892 7.034 -3.890 1.00 0.00 C ATOM 541 CG1 ILE A 42 2.862 7.961 -4.541 1.00 0.00 C ATOM 542 CG2 ILE A 42 3.198 5.950 -3.079 1.00 0.00 C ATOM 543 CD1 ILE A 42 2.028 8.732 -3.542 1.00 0.00 C ATOM 0 H ILE A 42 5.709 8.655 -4.727 1.00 0.00 H new ATOM 0 HA ILE A 42 4.273 8.340 -2.216 1.00 0.00 H new ATOM 0 HB ILE A 42 4.472 6.555 -4.678 1.00 0.00 H new ATOM 0 HG12 ILE A 42 3.379 8.666 -5.191 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.201 7.369 -5.174 1.00 0.00 H new ATOM 0 HG21 ILE A 42 2.524 5.387 -3.725 1.00 0.00 H new ATOM 0 HG22 ILE A 42 3.944 5.276 -2.658 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.627 6.409 -2.272 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.320 9.368 -4.073 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.483 8.034 -2.907 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.679 9.351 -2.925 1.00 0.00 H new ATOM 555 N HIS A 43 5.880 6.875 -1.026 1.00 0.00 N ATOM 556 CA HIS A 43 6.792 6.007 -0.289 1.00 0.00 C ATOM 557 C HIS A 43 6.072 4.757 0.206 1.00 0.00 C ATOM 558 O HIS A 43 4.858 4.627 0.051 1.00 0.00 O ATOM 559 CB HIS A 43 7.404 6.760 0.893 1.00 0.00 C ATOM 560 CG HIS A 43 8.595 7.590 0.524 1.00 0.00 C ATOM 561 ND1 HIS A 43 9.920 7.332 0.629 1.00 0.00 N flip ATOM 562 CD2 HIS A 43 8.493 8.850 -0.025 1.00 0.00 C flip ATOM 563 CE1 HIS A 43 10.587 8.431 0.146 1.00 0.00 C flip ATOM 564 NE2 HIS A 43 9.704 9.332 -0.243 1.00 0.00 N flip ATOM 0 H HIS A 43 5.280 7.454 -0.438 1.00 0.00 H new ATOM 0 HA HIS A 43 7.589 5.701 -0.966 1.00 0.00 H new ATOM 0 HB2 HIS A 43 6.645 7.405 1.334 1.00 0.00 H new ATOM 0 HB3 HIS A 43 7.696 6.041 1.659 1.00 0.00 H new ATOM 0 HD1 HIS A 43 10.344 6.481 0.998 1.00 0.00 H new ATOM 0 HD2 HIS A 43 7.568 9.363 -0.243 1.00 0.00 H new ATOM 0 HE1 HIS A 43 11.660 8.540 0.093 1.00 0.00 H new ATOM 573 N TRP A 44 6.828 3.841 0.801 1.00 0.00 N ATOM 574 CA TRP A 44 6.260 2.601 1.319 1.00 0.00 C ATOM 575 C TRP A 44 6.931 2.201 2.628 1.00 0.00 C ATOM 576 O TRP A 44 8.128 1.921 2.663 1.00 0.00 O ATOM 577 CB TRP A 44 6.412 1.479 0.290 1.00 0.00 C ATOM 578 CG TRP A 44 5.581 1.685 -0.940 1.00 0.00 C ATOM 579 CD1 TRP A 44 6.030 2.023 -2.185 1.00 0.00 C ATOM 580 CD2 TRP A 44 4.158 1.569 -1.043 1.00 0.00 C ATOM 581 NE1 TRP A 44 4.972 2.124 -3.056 1.00 0.00 N ATOM 582 CE2 TRP A 44 3.812 1.849 -2.380 1.00 0.00 C ATOM 583 CE3 TRP A 44 3.142 1.254 -0.137 1.00 0.00 C ATOM 584 CZ2 TRP A 44 2.495 1.824 -2.828 1.00 0.00 C ATOM 585 CZ3 TRP A 44 1.835 1.230 -0.584 1.00 0.00 C ATOM 586 CH2 TRP A 44 1.520 1.513 -1.920 1.00 0.00 C ATOM 0 H TRP A 44 7.835 3.933 0.937 1.00 0.00 H new ATOM 0 HA TRP A 44 5.200 2.767 1.512 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.460 1.399 0.002 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.135 0.532 0.752 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.065 2.187 -2.446 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.039 2.365 -4.045 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.374 1.033 0.894 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 2.251 2.043 -3.857 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.042 0.989 0.108 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.488 1.485 -2.239 1.00 0.00 H new ATOM 597 N MET A 45 6.150 2.176 3.704 1.00 0.00 N ATOM 598 CA MET A 45 6.670 1.808 5.016 1.00 0.00 C ATOM 599 C MET A 45 6.010 0.529 5.523 1.00 0.00 C ATOM 600 O MET A 45 4.837 0.273 5.250 1.00 0.00 O ATOM 601 CB MET A 45 6.442 2.944 6.015 1.00 0.00 C ATOM 602 CG MET A 45 6.942 4.293 5.525 1.00 0.00 C ATOM 603 SD MET A 45 7.057 5.513 6.848 1.00 0.00 S ATOM 604 CE MET A 45 8.263 4.736 7.921 1.00 0.00 C ATOM 0 H MET A 45 5.156 2.406 3.693 1.00 0.00 H new ATOM 0 HA MET A 45 7.741 1.629 4.918 1.00 0.00 H new ATOM 0 HB2 MET A 45 5.376 3.018 6.232 1.00 0.00 H new ATOM 0 HB3 MET A 45 6.942 2.699 6.952 1.00 0.00 H new ATOM 0 HG2 MET A 45 7.922 4.168 5.065 1.00 0.00 H new ATOM 0 HG3 MET A 45 6.272 4.665 4.750 1.00 0.00 H new ATOM 0 HE1 MET A 45 7.785 4.449 8.858 1.00 0.00 H new ATOM 0 HE2 MET A 45 8.666 3.849 7.433 1.00 0.00 H new ATOM 0 HE3 MET A 45 9.072 5.437 8.126 1.00 0.00 H new ATOM 614 N LYS A 46 6.771 -0.271 6.262 1.00 0.00 N ATOM 615 CA LYS A 46 6.261 -1.523 6.808 1.00 0.00 C ATOM 616 C LYS A 46 6.515 -1.605 8.309 1.00 0.00 C ATOM 617 O LYS A 46 7.642 -1.840 8.746 1.00 0.00 O ATOM 618 CB LYS A 46 6.914 -2.714 6.103 1.00 0.00 C ATOM 619 CG LYS A 46 6.341 -4.057 6.521 1.00 0.00 C ATOM 620 CD LYS A 46 7.262 -5.202 6.135 1.00 0.00 C ATOM 621 CE LYS A 46 6.651 -6.551 6.481 1.00 0.00 C ATOM 622 NZ LYS A 46 7.011 -6.985 7.860 1.00 0.00 N ATOM 0 H LYS A 46 7.744 -0.074 6.497 1.00 0.00 H new ATOM 0 HA LYS A 46 5.185 -1.553 6.638 1.00 0.00 H new ATOM 0 HB2 LYS A 46 6.796 -2.597 5.026 1.00 0.00 H new ATOM 0 HB3 LYS A 46 7.984 -2.705 6.309 1.00 0.00 H new ATOM 0 HG2 LYS A 46 6.181 -4.065 7.599 1.00 0.00 H new ATOM 0 HG3 LYS A 46 5.367 -4.199 6.053 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.469 -5.159 5.066 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.217 -5.091 6.649 1.00 0.00 H new ATOM 0 HE2 LYS A 46 5.566 -6.493 6.390 1.00 0.00 H new ATOM 0 HE3 LYS A 46 6.991 -7.299 5.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 6.576 -7.909 8.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 8.045 -7.065 7.940 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 6.664 -6.285 8.546 1.00 0.00 H new ATOM 636 N ASP A 47 5.461 -1.411 9.095 1.00 0.00 N ATOM 637 CA ASP A 47 5.570 -1.466 10.548 1.00 0.00 C ATOM 638 C ASP A 47 6.243 -0.209 11.090 1.00 0.00 C ATOM 639 O ASP A 47 6.868 -0.235 12.150 1.00 0.00 O ATOM 640 CB ASP A 47 6.358 -2.706 10.975 1.00 0.00 C ATOM 641 CG ASP A 47 6.094 -3.090 12.418 1.00 0.00 C ATOM 642 OD1 ASP A 47 4.932 -2.975 12.860 1.00 0.00 O ATOM 643 OD2 ASP A 47 7.051 -3.505 13.106 1.00 0.00 O ATOM 0 H ASP A 47 4.522 -1.214 8.750 1.00 0.00 H new ATOM 0 HA ASP A 47 4.563 -1.525 10.962 1.00 0.00 H new ATOM 0 HB2 ASP A 47 6.096 -3.541 10.326 1.00 0.00 H new ATOM 0 HB3 ASP A 47 7.424 -2.520 10.840 1.00 0.00 H new ATOM 648 N GLY A 48 6.111 0.891 10.355 1.00 0.00 N ATOM 649 CA GLY A 48 6.713 2.142 10.777 1.00 0.00 C ATOM 650 C GLY A 48 8.169 2.252 10.372 1.00 0.00 C ATOM 651 O GLY A 48 8.856 3.202 10.747 1.00 0.00 O ATOM 0 H GLY A 48 5.598 0.938 9.475 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.156 2.973 10.345 1.00 0.00 H new ATOM 0 HA3 GLY A 48 6.633 2.233 11.860 1.00 0.00 H new ATOM 655 N VAL A 49 8.643 1.275 9.604 1.00 0.00 N ATOM 656 CA VAL A 49 10.028 1.266 9.148 1.00 0.00 C ATOM 657 C VAL A 49 10.105 1.318 7.626 1.00 0.00 C ATOM 658 O VAL A 49 9.372 0.628 6.918 1.00 0.00 O ATOM 659 CB VAL A 49 10.774 0.014 9.646 1.00 0.00 C ATOM 660 CG1 VAL A 49 12.227 0.043 9.196 1.00 0.00 C ATOM 661 CG2 VAL A 49 10.679 -0.095 11.160 1.00 0.00 C ATOM 0 H VAL A 49 8.088 0.481 9.285 1.00 0.00 H new ATOM 0 HA VAL A 49 10.505 2.154 9.564 1.00 0.00 H new ATOM 0 HB VAL A 49 10.301 -0.866 9.210 1.00 0.00 H new ATOM 0 HG11 VAL A 49 12.738 -0.850 9.557 1.00 0.00 H new ATOM 0 HG12 VAL A 49 12.270 0.070 8.107 1.00 0.00 H new ATOM 0 HG13 VAL A 49 12.716 0.929 9.601 1.00 0.00 H new ATOM 0 HG21 VAL A 49 11.211 -0.985 11.495 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.125 0.788 11.617 1.00 0.00 H new ATOM 0 HG23 VAL A 49 9.632 -0.166 11.455 1.00 0.00 H new ATOM 671 N PRO A 50 11.016 2.156 7.109 1.00 0.00 N ATOM 672 CA PRO A 50 11.212 2.318 5.665 1.00 0.00 C ATOM 673 C PRO A 50 11.838 1.085 5.023 1.00 0.00 C ATOM 674 O PRO A 50 12.333 0.195 5.716 1.00 0.00 O ATOM 675 CB PRO A 50 12.164 3.513 5.569 1.00 0.00 C ATOM 676 CG PRO A 50 12.897 3.519 6.866 1.00 0.00 C ATOM 677 CD PRO A 50 11.924 3.009 7.893 1.00 0.00 C ATOM 0 HA PRO A 50 10.268 2.464 5.139 1.00 0.00 H new ATOM 0 HB2 PRO A 50 12.849 3.407 4.728 1.00 0.00 H new ATOM 0 HB3 PRO A 50 11.617 4.444 5.419 1.00 0.00 H new ATOM 0 HG2 PRO A 50 13.782 2.884 6.817 1.00 0.00 H new ATOM 0 HG3 PRO A 50 13.239 4.523 7.117 1.00 0.00 H new ATOM 0 HD2 PRO A 50 12.427 2.445 8.678 1.00 0.00 H new ATOM 0 HD3 PRO A 50 11.389 3.825 8.380 1.00 0.00 H new ATOM 685 N LEU A 51 11.814 1.038 3.696 1.00 0.00 N ATOM 686 CA LEU A 51 12.381 -0.087 2.960 1.00 0.00 C ATOM 687 C LEU A 51 13.154 0.396 1.737 1.00 0.00 C ATOM 688 O LEU A 51 12.811 1.401 1.112 1.00 0.00 O ATOM 689 CB LEU A 51 11.273 -1.050 2.529 1.00 0.00 C ATOM 690 CG LEU A 51 10.331 -1.527 3.635 1.00 0.00 C ATOM 691 CD1 LEU A 51 8.996 -1.960 3.049 1.00 0.00 C ATOM 692 CD2 LEU A 51 10.965 -2.666 4.420 1.00 0.00 C ATOM 0 H LEU A 51 11.408 1.765 3.107 1.00 0.00 H new ATOM 0 HA LEU A 51 13.072 -0.610 3.621 1.00 0.00 H new ATOM 0 HB2 LEU A 51 10.677 -0.564 1.756 1.00 0.00 H new ATOM 0 HB3 LEU A 51 11.736 -1.924 2.072 1.00 0.00 H new ATOM 0 HG LEU A 51 10.153 -0.696 4.318 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.339 -2.296 3.851 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.536 -1.118 2.531 1.00 0.00 H new ATOM 0 HD13 LEU A 51 9.156 -2.776 2.344 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.281 -2.993 5.203 1.00 0.00 H new ATOM 0 HD22 LEU A 51 11.173 -3.499 3.749 1.00 0.00 H new ATOM 0 HD23 LEU A 51 11.896 -2.323 4.872 1.00 0.00 H new ATOM 704 N PRO A 52 14.221 -0.336 1.384 1.00 0.00 N ATOM 705 CA PRO A 52 15.063 -0.002 0.231 1.00 0.00 C ATOM 706 C PRO A 52 14.346 -0.229 -1.095 1.00 0.00 C ATOM 707 O PRO A 52 14.544 -1.252 -1.753 1.00 0.00 O ATOM 708 CB PRO A 52 16.249 -0.961 0.369 1.00 0.00 C ATOM 709 CG PRO A 52 15.714 -2.116 1.143 1.00 0.00 C ATOM 710 CD PRO A 52 14.687 -1.545 2.082 1.00 0.00 C ATOM 0 HA PRO A 52 15.347 1.050 0.224 1.00 0.00 H new ATOM 0 HB2 PRO A 52 16.619 -1.276 -0.607 1.00 0.00 H new ATOM 0 HB3 PRO A 52 17.082 -0.488 0.889 1.00 0.00 H new ATOM 0 HG2 PRO A 52 15.267 -2.857 0.480 1.00 0.00 H new ATOM 0 HG3 PRO A 52 16.509 -2.619 1.693 1.00 0.00 H new ATOM 0 HD2 PRO A 52 13.871 -2.246 2.260 1.00 0.00 H new ATOM 0 HD3 PRO A 52 15.120 -1.306 3.054 1.00 0.00 H new ATOM 718 N LEU A 53 13.515 0.731 -1.484 1.00 0.00 N ATOM 719 CA LEU A 53 12.768 0.637 -2.734 1.00 0.00 C ATOM 720 C LEU A 53 12.506 2.021 -3.318 1.00 0.00 C ATOM 721 O LEU A 53 12.448 3.022 -2.603 1.00 0.00 O ATOM 722 CB LEU A 53 11.443 -0.093 -2.506 1.00 0.00 C ATOM 723 CG LEU A 53 11.546 -1.573 -2.136 1.00 0.00 C ATOM 724 CD1 LEU A 53 10.212 -2.089 -1.621 1.00 0.00 C ATOM 725 CD2 LEU A 53 12.010 -2.390 -3.333 1.00 0.00 C ATOM 0 H LEU A 53 13.341 1.584 -0.952 1.00 0.00 H new ATOM 0 HA LEU A 53 13.369 0.071 -3.446 1.00 0.00 H new ATOM 0 HB2 LEU A 53 10.899 0.422 -1.714 1.00 0.00 H new ATOM 0 HB3 LEU A 53 10.843 -0.007 -3.412 1.00 0.00 H new ATOM 0 HG LEU A 53 12.284 -1.679 -1.341 1.00 0.00 H new ATOM 0 HD11 LEU A 53 10.305 -3.144 -1.363 1.00 0.00 H new ATOM 0 HD12 LEU A 53 9.920 -1.523 -0.736 1.00 0.00 H new ATOM 0 HD13 LEU A 53 9.453 -1.970 -2.394 1.00 0.00 H new ATOM 0 HD21 LEU A 53 12.078 -3.441 -3.052 1.00 0.00 H new ATOM 0 HD22 LEU A 53 11.296 -2.278 -4.149 1.00 0.00 H new ATOM 0 HD23 LEU A 53 12.989 -2.037 -3.657 1.00 0.00 H new ATOM 737 N PRO A 54 12.340 2.082 -4.647 1.00 0.00 N ATOM 738 CA PRO A 54 12.078 3.338 -5.356 1.00 0.00 C ATOM 739 C PRO A 54 10.688 3.892 -5.060 1.00 0.00 C ATOM 740 O PRO A 54 9.696 3.163 -5.035 1.00 0.00 O ATOM 741 CB PRO A 54 12.193 2.943 -6.831 1.00 0.00 C ATOM 742 CG PRO A 54 11.881 1.487 -6.859 1.00 0.00 C ATOM 743 CD PRO A 54 12.395 0.928 -5.561 1.00 0.00 C ATOM 0 HA PRO A 54 12.768 4.127 -5.056 1.00 0.00 H new ATOM 0 HB2 PRO A 54 11.495 3.509 -7.448 1.00 0.00 H new ATOM 0 HB3 PRO A 54 13.193 3.141 -7.217 1.00 0.00 H new ATOM 0 HG2 PRO A 54 10.809 1.320 -6.958 1.00 0.00 H new ATOM 0 HG3 PRO A 54 12.360 1.002 -7.710 1.00 0.00 H new ATOM 0 HD2 PRO A 54 11.777 0.104 -5.205 1.00 0.00 H new ATOM 0 HD3 PRO A 54 13.410 0.544 -5.663 1.00 0.00 H new ATOM 751 N PRO A 55 10.613 5.211 -4.830 1.00 0.00 N ATOM 752 CA PRO A 55 9.349 5.892 -4.532 1.00 0.00 C ATOM 753 C PRO A 55 8.423 5.950 -5.742 1.00 0.00 C ATOM 754 O PRO A 55 8.697 6.657 -6.712 1.00 0.00 O ATOM 755 CB PRO A 55 9.792 7.300 -4.128 1.00 0.00 C ATOM 756 CG PRO A 55 11.104 7.494 -4.807 1.00 0.00 C ATOM 757 CD PRO A 55 11.756 6.140 -4.844 1.00 0.00 C ATOM 0 HA PRO A 55 8.777 5.373 -3.762 1.00 0.00 H new ATOM 0 HB2 PRO A 55 9.067 8.049 -4.446 1.00 0.00 H new ATOM 0 HB3 PRO A 55 9.889 7.389 -3.046 1.00 0.00 H new ATOM 0 HG2 PRO A 55 10.968 7.889 -5.814 1.00 0.00 H new ATOM 0 HG3 PRO A 55 11.722 8.210 -4.265 1.00 0.00 H new ATOM 0 HD2 PRO A 55 12.367 6.012 -5.738 1.00 0.00 H new ATOM 0 HD3 PRO A 55 12.410 5.985 -3.986 1.00 0.00 H new ATOM 765 N SER A 56 7.326 5.203 -5.678 1.00 0.00 N ATOM 766 CA SER A 56 6.360 5.168 -6.770 1.00 0.00 C ATOM 767 C SER A 56 4.966 4.828 -6.253 1.00 0.00 C ATOM 768 O SER A 56 4.801 4.140 -5.245 1.00 0.00 O ATOM 769 CB SER A 56 6.789 4.145 -7.825 1.00 0.00 C ATOM 770 OG SER A 56 8.199 4.016 -7.866 1.00 0.00 O ATOM 0 H SER A 56 7.084 4.614 -4.882 1.00 0.00 H new ATOM 0 HA SER A 56 6.327 6.158 -7.225 1.00 0.00 H new ATOM 0 HB2 SER A 56 6.338 3.178 -7.603 1.00 0.00 H new ATOM 0 HB3 SER A 56 6.420 4.451 -8.804 1.00 0.00 H new ATOM 0 HG SER A 56 8.447 3.356 -8.546 1.00 0.00 H new ATOM 776 N PRO A 57 3.937 5.321 -6.958 1.00 0.00 N ATOM 777 CA PRO A 57 2.539 5.083 -6.589 1.00 0.00 C ATOM 778 C PRO A 57 2.121 3.633 -6.808 1.00 0.00 C ATOM 779 O PRO A 57 0.967 3.268 -6.583 1.00 0.00 O ATOM 780 CB PRO A 57 1.762 6.011 -7.527 1.00 0.00 C ATOM 781 CG PRO A 57 2.656 6.194 -8.705 1.00 0.00 C ATOM 782 CD PRO A 57 4.060 6.149 -8.169 1.00 0.00 C ATOM 0 HA PRO A 57 2.358 5.274 -5.531 1.00 0.00 H new ATOM 0 HB2 PRO A 57 0.808 5.571 -7.818 1.00 0.00 H new ATOM 0 HB3 PRO A 57 1.540 6.964 -7.047 1.00 0.00 H new ATOM 0 HG2 PRO A 57 2.495 5.409 -9.443 1.00 0.00 H new ATOM 0 HG3 PRO A 57 2.458 7.144 -9.202 1.00 0.00 H new ATOM 0 HD2 PRO A 57 4.751 5.709 -8.888 1.00 0.00 H new ATOM 0 HD3 PRO A 57 4.434 7.146 -7.937 1.00 0.00 H new ATOM 790 N VAL A 58 3.066 2.809 -7.249 1.00 0.00 N ATOM 791 CA VAL A 58 2.796 1.398 -7.496 1.00 0.00 C ATOM 792 C VAL A 58 3.952 0.525 -7.021 1.00 0.00 C ATOM 793 O VAL A 58 5.049 0.570 -7.579 1.00 0.00 O ATOM 794 CB VAL A 58 2.546 1.128 -8.992 1.00 0.00 C ATOM 795 CG1 VAL A 58 2.290 -0.351 -9.233 1.00 0.00 C ATOM 796 CG2 VAL A 58 1.382 1.968 -9.497 1.00 0.00 C ATOM 0 H VAL A 58 4.026 3.095 -7.443 1.00 0.00 H new ATOM 0 HA VAL A 58 1.898 1.145 -6.933 1.00 0.00 H new ATOM 0 HB VAL A 58 3.439 1.412 -9.549 1.00 0.00 H new ATOM 0 HG11 VAL A 58 2.116 -0.522 -10.295 1.00 0.00 H new ATOM 0 HG12 VAL A 58 3.157 -0.928 -8.910 1.00 0.00 H new ATOM 0 HG13 VAL A 58 1.414 -0.666 -8.666 1.00 0.00 H new ATOM 0 HG21 VAL A 58 1.219 1.765 -10.555 1.00 0.00 H new ATOM 0 HG22 VAL A 58 0.482 1.716 -8.936 1.00 0.00 H new ATOM 0 HG23 VAL A 58 1.610 3.025 -9.361 1.00 0.00 H new ATOM 806 N LEU A 59 3.700 -0.269 -5.987 1.00 0.00 N ATOM 807 CA LEU A 59 4.720 -1.154 -5.435 1.00 0.00 C ATOM 808 C LEU A 59 4.317 -2.617 -5.596 1.00 0.00 C ATOM 809 O LEU A 59 3.229 -3.020 -5.182 1.00 0.00 O ATOM 810 CB LEU A 59 4.952 -0.838 -3.956 1.00 0.00 C ATOM 811 CG LEU A 59 5.507 -1.980 -3.105 1.00 0.00 C ATOM 812 CD1 LEU A 59 6.906 -2.359 -3.566 1.00 0.00 C ATOM 813 CD2 LEU A 59 5.516 -1.592 -1.633 1.00 0.00 C ATOM 0 H LEU A 59 2.798 -0.318 -5.513 1.00 0.00 H new ATOM 0 HA LEU A 59 5.646 -0.988 -5.986 1.00 0.00 H new ATOM 0 HB2 LEU A 59 5.639 0.006 -3.889 1.00 0.00 H new ATOM 0 HB3 LEU A 59 4.006 -0.514 -3.522 1.00 0.00 H new ATOM 0 HG LEU A 59 4.859 -2.847 -3.228 1.00 0.00 H new ATOM 0 HD11 LEU A 59 7.284 -3.173 -2.948 1.00 0.00 H new ATOM 0 HD12 LEU A 59 6.872 -2.679 -4.607 1.00 0.00 H new ATOM 0 HD13 LEU A 59 7.566 -1.496 -3.473 1.00 0.00 H new ATOM 0 HD21 LEU A 59 5.914 -2.417 -1.042 1.00 0.00 H new ATOM 0 HD22 LEU A 59 6.141 -0.710 -1.493 1.00 0.00 H new ATOM 0 HD23 LEU A 59 4.499 -1.371 -1.309 1.00 0.00 H new ATOM 825 N ILE A 60 5.201 -3.406 -6.198 1.00 0.00 N ATOM 826 CA ILE A 60 4.938 -4.823 -6.410 1.00 0.00 C ATOM 827 C ILE A 60 5.846 -5.687 -5.541 1.00 0.00 C ATOM 828 O ILE A 60 7.071 -5.569 -5.595 1.00 0.00 O ATOM 829 CB ILE A 60 5.134 -5.217 -7.886 1.00 0.00 C ATOM 830 CG1 ILE A 60 4.296 -4.313 -8.793 1.00 0.00 C ATOM 831 CG2 ILE A 60 4.764 -6.678 -8.098 1.00 0.00 C ATOM 832 CD1 ILE A 60 5.022 -3.061 -9.233 1.00 0.00 C ATOM 0 H ILE A 60 6.105 -3.087 -6.547 1.00 0.00 H new ATOM 0 HA ILE A 60 3.899 -4.996 -6.130 1.00 0.00 H new ATOM 0 HB ILE A 60 6.185 -5.087 -8.145 1.00 0.00 H new ATOM 0 HG12 ILE A 60 3.993 -4.877 -9.675 1.00 0.00 H new ATOM 0 HG13 ILE A 60 3.384 -4.029 -8.268 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.908 -6.941 -9.146 1.00 0.00 H new ATOM 0 HG22 ILE A 60 5.399 -7.308 -7.475 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.720 -6.832 -7.825 1.00 0.00 H new ATOM 0 HD11 ILE A 60 4.369 -2.468 -9.873 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.301 -2.476 -8.357 1.00 0.00 H new ATOM 0 HD13 ILE A 60 5.920 -3.336 -9.787 1.00 0.00 H new ATOM 844 N LEU A 61 5.238 -6.556 -4.741 1.00 0.00 N ATOM 845 CA LEU A 61 5.991 -7.442 -3.860 1.00 0.00 C ATOM 846 C LEU A 61 5.941 -8.881 -4.363 1.00 0.00 C ATOM 847 O LEU A 61 5.224 -9.727 -3.829 1.00 0.00 O ATOM 848 CB LEU A 61 5.438 -7.368 -2.436 1.00 0.00 C ATOM 849 CG LEU A 61 6.441 -7.634 -1.312 1.00 0.00 C ATOM 850 CD1 LEU A 61 7.591 -6.641 -1.377 1.00 0.00 C ATOM 851 CD2 LEU A 61 5.753 -7.568 0.043 1.00 0.00 C ATOM 0 H LEU A 61 4.226 -6.666 -4.684 1.00 0.00 H new ATOM 0 HA LEU A 61 7.030 -7.114 -3.857 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.008 -6.378 -2.286 1.00 0.00 H new ATOM 0 HB3 LEU A 61 4.623 -8.086 -2.346 1.00 0.00 H new ATOM 0 HG LEU A 61 6.847 -8.637 -1.443 1.00 0.00 H new ATOM 0 HD11 LEU A 61 8.294 -6.846 -0.570 1.00 0.00 H new ATOM 0 HD12 LEU A 61 8.101 -6.737 -2.336 1.00 0.00 H new ATOM 0 HD13 LEU A 61 7.203 -5.628 -1.272 1.00 0.00 H new ATOM 0 HD21 LEU A 61 6.482 -7.760 0.831 1.00 0.00 H new ATOM 0 HD22 LEU A 61 5.319 -6.578 0.183 1.00 0.00 H new ATOM 0 HD23 LEU A 61 4.964 -8.319 0.088 1.00 0.00 H new ATOM 863 N PRO A 62 6.722 -9.168 -5.416 1.00 0.00 N ATOM 864 CA PRO A 62 6.786 -10.505 -6.012 1.00 0.00 C ATOM 865 C PRO A 62 7.476 -11.514 -5.101 1.00 0.00 C ATOM 866 O PRO A 62 8.402 -11.170 -4.368 1.00 0.00 O ATOM 867 CB PRO A 62 7.607 -10.287 -7.286 1.00 0.00 C ATOM 868 CG PRO A 62 8.436 -9.083 -7.000 1.00 0.00 C ATOM 869 CD PRO A 62 7.602 -8.209 -6.103 1.00 0.00 C ATOM 0 HA PRO A 62 5.794 -10.918 -6.193 1.00 0.00 H new ATOM 0 HB2 PRO A 62 8.230 -11.153 -7.509 1.00 0.00 H new ATOM 0 HB3 PRO A 62 6.962 -10.128 -8.150 1.00 0.00 H new ATOM 0 HG2 PRO A 62 9.372 -9.360 -6.515 1.00 0.00 H new ATOM 0 HG3 PRO A 62 8.697 -8.561 -7.921 1.00 0.00 H new ATOM 0 HD2 PRO A 62 8.219 -7.653 -5.397 1.00 0.00 H new ATOM 0 HD3 PRO A 62 7.031 -7.477 -6.673 1.00 0.00 H new ATOM 877 N GLU A 63 7.018 -12.762 -5.152 1.00 0.00 N ATOM 878 CA GLU A 63 7.593 -13.820 -4.330 1.00 0.00 C ATOM 879 C GLU A 63 7.372 -13.536 -2.846 1.00 0.00 C ATOM 880 O GLU A 63 8.321 -13.502 -2.063 1.00 0.00 O ATOM 881 CB GLU A 63 9.089 -13.963 -4.616 1.00 0.00 C ATOM 882 CG GLU A 63 9.405 -14.953 -5.725 1.00 0.00 C ATOM 883 CD GLU A 63 10.894 -15.112 -5.958 1.00 0.00 C ATOM 884 OE1 GLU A 63 11.563 -15.748 -5.117 1.00 0.00 O ATOM 885 OE2 GLU A 63 11.392 -14.600 -6.983 1.00 0.00 O ATOM 0 H GLU A 63 6.251 -13.064 -5.753 1.00 0.00 H new ATOM 0 HA GLU A 63 7.092 -14.754 -4.583 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.494 -12.987 -4.885 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.596 -14.278 -3.704 1.00 0.00 H new ATOM 0 HG2 GLU A 63 8.975 -15.923 -5.475 1.00 0.00 H new ATOM 0 HG3 GLU A 63 8.930 -14.622 -6.649 1.00 0.00 H new ATOM 892 N ILE A 64 6.114 -13.334 -2.470 1.00 0.00 N ATOM 893 CA ILE A 64 5.769 -13.054 -1.082 1.00 0.00 C ATOM 894 C ILE A 64 5.898 -14.305 -0.220 1.00 0.00 C ATOM 895 O ILE A 64 5.680 -15.421 -0.690 1.00 0.00 O ATOM 896 CB ILE A 64 4.335 -12.505 -0.958 1.00 0.00 C ATOM 897 CG1 ILE A 64 4.333 -10.983 -1.115 1.00 0.00 C ATOM 898 CG2 ILE A 64 3.728 -12.906 0.379 1.00 0.00 C ATOM 899 CD1 ILE A 64 2.980 -10.415 -1.483 1.00 0.00 C ATOM 0 H ILE A 64 5.317 -13.359 -3.106 1.00 0.00 H new ATOM 0 HA ILE A 64 6.471 -12.298 -0.729 1.00 0.00 H new ATOM 0 HB ILE A 64 3.727 -12.934 -1.754 1.00 0.00 H new ATOM 0 HG12 ILE A 64 4.667 -10.529 -0.182 1.00 0.00 H new ATOM 0 HG13 ILE A 64 5.056 -10.704 -1.882 1.00 0.00 H new ATOM 0 HG21 ILE A 64 2.715 -12.511 0.452 1.00 0.00 H new ATOM 0 HG22 ILE A 64 3.700 -13.993 0.454 1.00 0.00 H new ATOM 0 HG23 ILE A 64 4.334 -12.502 1.190 1.00 0.00 H new ATOM 0 HD11 ILE A 64 3.054 -9.332 -1.578 1.00 0.00 H new ATOM 0 HD12 ILE A 64 2.653 -10.841 -2.432 1.00 0.00 H new ATOM 0 HD13 ILE A 64 2.258 -10.663 -0.705 1.00 0.00 H new ATOM 911 N GLY A 65 6.254 -14.111 1.047 1.00 0.00 N ATOM 912 CA GLY A 65 6.405 -15.233 1.955 1.00 0.00 C ATOM 913 C GLY A 65 5.874 -14.931 3.342 1.00 0.00 C ATOM 914 O GLY A 65 5.096 -13.998 3.543 1.00 0.00 O ATOM 0 H GLY A 65 6.440 -13.197 1.460 1.00 0.00 H new ATOM 0 HA2 GLY A 65 5.881 -16.098 1.549 1.00 0.00 H new ATOM 0 HA3 GLY A 65 7.459 -15.502 2.023 1.00 0.00 H new ATOM 918 N PRO A 66 6.299 -15.733 4.330 1.00 0.00 N ATOM 919 CA PRO A 66 5.873 -15.567 5.723 1.00 0.00 C ATOM 920 C PRO A 66 6.455 -14.310 6.361 1.00 0.00 C ATOM 921 O PRO A 66 5.818 -13.680 7.205 1.00 0.00 O ATOM 922 CB PRO A 66 6.420 -16.819 6.413 1.00 0.00 C ATOM 923 CG PRO A 66 7.580 -17.236 5.577 1.00 0.00 C ATOM 924 CD PRO A 66 7.227 -16.863 4.163 1.00 0.00 C ATOM 0 HA PRO A 66 4.792 -15.455 5.808 1.00 0.00 H new ATOM 0 HB2 PRO A 66 6.727 -16.605 7.437 1.00 0.00 H new ATOM 0 HB3 PRO A 66 5.666 -17.604 6.464 1.00 0.00 H new ATOM 0 HG2 PRO A 66 8.493 -16.733 5.897 1.00 0.00 H new ATOM 0 HG3 PRO A 66 7.759 -18.308 5.665 1.00 0.00 H new ATOM 0 HD2 PRO A 66 8.109 -16.577 3.591 1.00 0.00 H new ATOM 0 HD3 PRO A 66 6.759 -17.693 3.634 1.00 0.00 H new ATOM 932 N GLN A 67 7.668 -13.951 5.952 1.00 0.00 N ATOM 933 CA GLN A 67 8.335 -12.769 6.485 1.00 0.00 C ATOM 934 C GLN A 67 7.685 -11.494 5.958 1.00 0.00 C ATOM 935 O GLN A 67 7.670 -10.467 6.638 1.00 0.00 O ATOM 936 CB GLN A 67 9.820 -12.788 6.121 1.00 0.00 C ATOM 937 CG GLN A 67 10.078 -12.840 4.623 1.00 0.00 C ATOM 938 CD GLN A 67 11.440 -13.413 4.285 1.00 0.00 C ATOM 939 OE1 GLN A 67 12.429 -13.137 4.965 1.00 0.00 O ATOM 940 NE2 GLN A 67 11.499 -14.218 3.231 1.00 0.00 N ATOM 0 H GLN A 67 8.208 -14.462 5.254 1.00 0.00 H new ATOM 0 HA GLN A 67 8.235 -12.784 7.570 1.00 0.00 H new ATOM 0 HB2 GLN A 67 10.298 -11.899 6.533 1.00 0.00 H new ATOM 0 HB3 GLN A 67 10.290 -13.651 6.593 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.306 -13.443 4.146 1.00 0.00 H new ATOM 0 HG3 GLN A 67 9.998 -11.835 4.209 1.00 0.00 H new ATOM 0 HE21 GLN A 67 10.655 -14.420 2.696 1.00 0.00 H new ATOM 0 HE22 GLN A 67 12.389 -14.635 2.957 1.00 0.00 H new ATOM 949 N ASP A 68 7.151 -11.566 4.744 1.00 0.00 N ATOM 950 CA ASP A 68 6.499 -10.417 4.126 1.00 0.00 C ATOM 951 C ASP A 68 5.251 -10.016 4.906 1.00 0.00 C ATOM 952 O ASP A 68 4.869 -8.846 4.923 1.00 0.00 O ATOM 953 CB ASP A 68 6.130 -10.733 2.676 1.00 0.00 C ATOM 954 CG ASP A 68 7.348 -11.003 1.814 1.00 0.00 C ATOM 955 OD1 ASP A 68 7.991 -12.057 2.008 1.00 0.00 O ATOM 956 OD2 ASP A 68 7.658 -10.162 0.945 1.00 0.00 O ATOM 0 H ASP A 68 7.157 -12.408 4.168 1.00 0.00 H new ATOM 0 HA ASP A 68 7.199 -9.581 4.141 1.00 0.00 H new ATOM 0 HB2 ASP A 68 5.472 -11.602 2.653 1.00 0.00 H new ATOM 0 HB3 ASP A 68 5.570 -9.898 2.256 1.00 0.00 H new ATOM 961 N GLN A 69 4.621 -10.994 5.548 1.00 0.00 N ATOM 962 CA GLN A 69 3.415 -10.742 6.328 1.00 0.00 C ATOM 963 C GLN A 69 3.627 -9.587 7.301 1.00 0.00 C ATOM 964 O GLN A 69 4.563 -9.599 8.099 1.00 0.00 O ATOM 965 CB GLN A 69 3.005 -12.001 7.094 1.00 0.00 C ATOM 966 CG GLN A 69 2.426 -13.091 6.207 1.00 0.00 C ATOM 967 CD GLN A 69 2.142 -14.372 6.966 1.00 0.00 C ATOM 968 OE1 GLN A 69 1.015 -14.870 6.968 1.00 0.00 O ATOM 969 NE2 GLN A 69 3.164 -14.914 7.618 1.00 0.00 N ATOM 0 H GLN A 69 4.925 -11.968 5.544 1.00 0.00 H new ATOM 0 HA GLN A 69 2.617 -10.469 5.638 1.00 0.00 H new ATOM 0 HB2 GLN A 69 3.874 -12.396 7.620 1.00 0.00 H new ATOM 0 HB3 GLN A 69 2.269 -11.732 7.852 1.00 0.00 H new ATOM 0 HG2 GLN A 69 1.504 -12.731 5.751 1.00 0.00 H new ATOM 0 HG3 GLN A 69 3.122 -13.301 5.395 1.00 0.00 H new ATOM 0 HE21 GLN A 69 4.081 -14.468 7.590 1.00 0.00 H new ATOM 0 HE22 GLN A 69 3.032 -15.776 8.147 1.00 0.00 H new ATOM 978 N GLY A 70 2.750 -8.590 7.228 1.00 0.00 N ATOM 979 CA GLY A 70 2.860 -7.441 8.108 1.00 0.00 C ATOM 980 C GLY A 70 1.985 -6.285 7.664 1.00 0.00 C ATOM 981 O GLY A 70 0.958 -6.487 7.015 1.00 0.00 O ATOM 0 H GLY A 70 1.966 -8.558 6.576 1.00 0.00 H new ATOM 0 HA2 GLY A 70 2.583 -7.735 9.120 1.00 0.00 H new ATOM 0 HA3 GLY A 70 3.899 -7.113 8.144 1.00 0.00 H new ATOM 985 N THR A 71 2.390 -5.069 8.015 1.00 0.00 N ATOM 986 CA THR A 71 1.634 -3.877 7.652 1.00 0.00 C ATOM 987 C THR A 71 2.311 -3.123 6.513 1.00 0.00 C ATOM 988 O THR A 71 3.535 -2.990 6.484 1.00 0.00 O ATOM 989 CB THR A 71 1.470 -2.928 8.854 1.00 0.00 C ATOM 990 OG1 THR A 71 2.704 -2.829 9.573 1.00 0.00 O ATOM 991 CG2 THR A 71 0.372 -3.420 9.785 1.00 0.00 C ATOM 0 H THR A 71 3.238 -4.884 8.551 1.00 0.00 H new ATOM 0 HA THR A 71 0.649 -4.214 7.327 1.00 0.00 H new ATOM 0 HB THR A 71 1.191 -1.944 8.477 1.00 0.00 H new ATOM 0 HG1 THR A 71 2.591 -2.222 10.334 1.00 0.00 H new ATOM 0 HG21 THR A 71 0.274 -2.734 10.627 1.00 0.00 H new ATOM 0 HG22 THR A 71 -0.572 -3.465 9.242 1.00 0.00 H new ATOM 0 HG23 THR A 71 0.626 -4.414 10.154 1.00 0.00 H new ATOM 999 N TYR A 72 1.508 -2.630 5.576 1.00 0.00 N ATOM 1000 CA TYR A 72 2.031 -1.891 4.433 1.00 0.00 C ATOM 1001 C TYR A 72 1.176 -0.661 4.144 1.00 0.00 C ATOM 1002 O TYR A 72 -0.020 -0.771 3.876 1.00 0.00 O ATOM 1003 CB TYR A 72 2.084 -2.791 3.198 1.00 0.00 C ATOM 1004 CG TYR A 72 3.208 -3.801 3.232 1.00 0.00 C ATOM 1005 CD1 TYR A 72 3.080 -4.988 3.943 1.00 0.00 C ATOM 1006 CD2 TYR A 72 4.398 -3.569 2.553 1.00 0.00 C ATOM 1007 CE1 TYR A 72 4.105 -5.914 3.978 1.00 0.00 C ATOM 1008 CE2 TYR A 72 5.427 -4.490 2.581 1.00 0.00 C ATOM 1009 CZ TYR A 72 5.276 -5.660 3.296 1.00 0.00 C ATOM 1010 OH TYR A 72 6.299 -6.580 3.327 1.00 0.00 O ATOM 0 H TYR A 72 0.493 -2.729 5.586 1.00 0.00 H new ATOM 0 HA TYR A 72 3.041 -1.561 4.676 1.00 0.00 H new ATOM 0 HB2 TYR A 72 1.135 -3.319 3.103 1.00 0.00 H new ATOM 0 HB3 TYR A 72 2.193 -2.169 2.310 1.00 0.00 H new ATOM 0 HD1 TYR A 72 2.164 -5.190 4.477 1.00 0.00 H new ATOM 0 HD2 TYR A 72 4.520 -2.653 1.994 1.00 0.00 H new ATOM 0 HE1 TYR A 72 3.990 -6.831 4.536 1.00 0.00 H new ATOM 0 HE2 TYR A 72 6.345 -4.295 2.046 1.00 0.00 H new ATOM 0 HH TYR A 72 6.000 -7.386 3.797 1.00 0.00 H new ATOM 1020 N SER A 73 1.800 0.512 4.200 1.00 0.00 N ATOM 1021 CA SER A 73 1.097 1.764 3.947 1.00 0.00 C ATOM 1022 C SER A 73 1.965 2.719 3.131 1.00 0.00 C ATOM 1023 O SER A 73 3.193 2.653 3.177 1.00 0.00 O ATOM 1024 CB SER A 73 0.697 2.424 5.268 1.00 0.00 C ATOM 1025 OG SER A 73 0.104 3.692 5.045 1.00 0.00 O ATOM 0 H SER A 73 2.790 0.621 4.418 1.00 0.00 H new ATOM 0 HA SER A 73 0.198 1.538 3.374 1.00 0.00 H new ATOM 0 HB2 SER A 73 -0.002 1.781 5.803 1.00 0.00 H new ATOM 0 HB3 SER A 73 1.576 2.536 5.903 1.00 0.00 H new ATOM 0 HG SER A 73 -0.729 3.758 5.556 1.00 0.00 H new ATOM 1031 N CYS A 74 1.316 3.606 2.385 1.00 0.00 N ATOM 1032 CA CYS A 74 2.025 4.574 1.557 1.00 0.00 C ATOM 1033 C CYS A 74 2.090 5.934 2.246 1.00 0.00 C ATOM 1034 O CYS A 74 1.262 6.249 3.102 1.00 0.00 O ATOM 1035 CB CYS A 74 1.341 4.712 0.196 1.00 0.00 C ATOM 1036 SG CYS A 74 -0.434 5.113 0.293 1.00 0.00 S ATOM 0 H CYS A 74 0.299 3.675 2.337 1.00 0.00 H new ATOM 0 HA CYS A 74 3.042 4.212 1.409 1.00 0.00 H new ATOM 0 HB2 CYS A 74 1.847 5.489 -0.376 1.00 0.00 H new ATOM 0 HB3 CYS A 74 1.462 3.780 -0.356 1.00 0.00 H new ATOM 1041 N VAL A 75 3.079 6.737 1.867 1.00 0.00 N ATOM 1042 CA VAL A 75 3.252 8.064 2.447 1.00 0.00 C ATOM 1043 C VAL A 75 3.427 9.119 1.361 1.00 0.00 C ATOM 1044 O VAL A 75 4.544 9.397 0.925 1.00 0.00 O ATOM 1045 CB VAL A 75 4.466 8.109 3.393 1.00 0.00 C ATOM 1046 CG1 VAL A 75 4.635 9.503 3.979 1.00 0.00 C ATOM 1047 CG2 VAL A 75 4.321 7.072 4.496 1.00 0.00 C ATOM 0 H VAL A 75 3.773 6.492 1.161 1.00 0.00 H new ATOM 0 HA VAL A 75 2.349 8.281 3.018 1.00 0.00 H new ATOM 0 HB VAL A 75 5.361 7.871 2.818 1.00 0.00 H new ATOM 0 HG11 VAL A 75 5.498 9.516 4.645 1.00 0.00 H new ATOM 0 HG12 VAL A 75 4.788 10.220 3.173 1.00 0.00 H new ATOM 0 HG13 VAL A 75 3.740 9.773 4.540 1.00 0.00 H new ATOM 0 HG21 VAL A 75 5.188 7.118 5.155 1.00 0.00 H new ATOM 0 HG22 VAL A 75 3.417 7.276 5.070 1.00 0.00 H new ATOM 0 HG23 VAL A 75 4.254 6.078 4.054 1.00 0.00 H new ATOM 1057 N ALA A 76 2.316 9.705 0.928 1.00 0.00 N ATOM 1058 CA ALA A 76 2.347 10.733 -0.106 1.00 0.00 C ATOM 1059 C ALA A 76 2.896 12.046 0.442 1.00 0.00 C ATOM 1060 O ALA A 76 2.607 12.427 1.577 1.00 0.00 O ATOM 1061 CB ALA A 76 0.955 10.941 -0.684 1.00 0.00 C ATOM 0 H ALA A 76 1.383 9.486 1.277 1.00 0.00 H new ATOM 0 HA ALA A 76 3.012 10.395 -0.901 1.00 0.00 H new ATOM 0 HB1 ALA A 76 0.992 11.711 -1.455 1.00 0.00 H new ATOM 0 HB2 ALA A 76 0.599 10.008 -1.120 1.00 0.00 H new ATOM 0 HB3 ALA A 76 0.275 11.254 0.108 1.00 0.00 H new ATOM 1177 N GLU A 85 0.535 9.552 5.664 1.00 0.00 N ATOM 1178 CA GLU A 85 0.456 8.102 5.534 1.00 0.00 C ATOM 1179 C GLU A 85 -0.996 7.634 5.523 1.00 0.00 C ATOM 1180 O GLU A 85 -1.831 8.151 6.266 1.00 0.00 O ATOM 1181 CB GLU A 85 1.213 7.424 6.678 1.00 0.00 C ATOM 1182 CG GLU A 85 1.316 5.915 6.530 1.00 0.00 C ATOM 1183 CD GLU A 85 2.289 5.297 7.516 1.00 0.00 C ATOM 1184 OE1 GLU A 85 1.989 5.305 8.728 1.00 0.00 O ATOM 1185 OE2 GLU A 85 3.349 4.806 7.075 1.00 0.00 O ATOM 0 HA GLU A 85 0.916 7.822 4.586 1.00 0.00 H new ATOM 0 HB2 GLU A 85 2.217 7.844 6.737 1.00 0.00 H new ATOM 0 HB3 GLU A 85 0.715 7.655 7.619 1.00 0.00 H new ATOM 0 HG2 GLU A 85 0.330 5.472 6.672 1.00 0.00 H new ATOM 0 HG3 GLU A 85 1.631 5.674 5.515 1.00 0.00 H new ATOM 1192 N SER A 86 -1.290 6.653 4.676 1.00 0.00 N ATOM 1193 CA SER A 86 -2.641 6.118 4.564 1.00 0.00 C ATOM 1194 C SER A 86 -2.872 5.008 5.585 1.00 0.00 C ATOM 1195 O SER A 86 -1.985 4.681 6.373 1.00 0.00 O ATOM 1196 CB SER A 86 -2.887 5.586 3.151 1.00 0.00 C ATOM 1197 OG SER A 86 -2.200 4.365 2.939 1.00 0.00 O ATOM 0 H SER A 86 -0.610 6.212 4.057 1.00 0.00 H new ATOM 0 HA SER A 86 -3.343 6.927 4.767 1.00 0.00 H new ATOM 0 HB2 SER A 86 -3.956 5.437 2.996 1.00 0.00 H new ATOM 0 HB3 SER A 86 -2.558 6.324 2.419 1.00 0.00 H new ATOM 0 HG SER A 86 -1.619 4.448 2.154 1.00 0.00 H new ATOM 1203 N ARG A 87 -4.070 4.433 5.563 1.00 0.00 N ATOM 1204 CA ARG A 87 -4.419 3.360 6.487 1.00 0.00 C ATOM 1205 C ARG A 87 -3.354 2.268 6.479 1.00 0.00 C ATOM 1206 O ARG A 87 -2.458 2.267 5.636 1.00 0.00 O ATOM 1207 CB ARG A 87 -5.780 2.765 6.119 1.00 0.00 C ATOM 1208 CG ARG A 87 -6.950 3.451 6.804 1.00 0.00 C ATOM 1209 CD ARG A 87 -8.271 2.783 6.452 1.00 0.00 C ATOM 1210 NE ARG A 87 -9.409 3.669 6.679 1.00 0.00 N ATOM 1211 CZ ARG A 87 -9.660 4.747 5.944 1.00 0.00 C ATOM 1212 NH1 ARG A 87 -8.856 5.070 4.940 1.00 0.00 N ATOM 1213 NH2 ARG A 87 -10.716 5.504 6.212 1.00 0.00 N ATOM 0 H ARG A 87 -4.815 4.692 4.916 1.00 0.00 H new ATOM 0 HA ARG A 87 -4.474 3.781 7.491 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -5.915 2.828 5.039 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -5.787 1.707 6.380 1.00 0.00 H new ATOM 0 HG2 ARG A 87 -6.805 3.427 7.884 1.00 0.00 H new ATOM 0 HG3 ARG A 87 -6.981 4.500 6.509 1.00 0.00 H new ATOM 0 HD2 ARG A 87 -8.254 2.475 5.407 1.00 0.00 H new ATOM 0 HD3 ARG A 87 -8.391 1.879 7.049 1.00 0.00 H new ATOM 0 HE ARG A 87 -10.047 3.448 7.444 1.00 0.00 H new ATOM 0 HH11 ARG A 87 -8.043 4.490 4.731 1.00 0.00 H new ATOM 0 HH12 ARG A 87 -9.051 5.898 4.377 1.00 0.00 H new ATOM 0 HH21 ARG A 87 -11.337 5.259 6.983 1.00 0.00 H new ATOM 0 HH22 ARG A 87 -10.907 6.331 5.647 1.00 0.00 H new ATOM 1227 N ALA A 88 -3.460 1.339 7.424 1.00 0.00 N ATOM 1228 CA ALA A 88 -2.507 0.240 7.525 1.00 0.00 C ATOM 1229 C ALA A 88 -3.049 -1.019 6.857 1.00 0.00 C ATOM 1230 O ALA A 88 -4.131 -1.498 7.198 1.00 0.00 O ATOM 1231 CB ALA A 88 -2.172 -0.035 8.983 1.00 0.00 C ATOM 0 H ALA A 88 -4.196 1.326 8.130 1.00 0.00 H new ATOM 0 HA ALA A 88 -1.595 0.532 7.004 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -1.460 -0.858 9.044 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -1.735 0.858 9.430 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -3.081 -0.302 9.521 1.00 0.00 H new ATOM 1237 N VAL A 89 -2.291 -1.551 5.903 1.00 0.00 N ATOM 1238 CA VAL A 89 -2.695 -2.755 5.188 1.00 0.00 C ATOM 1239 C VAL A 89 -1.978 -3.985 5.733 1.00 0.00 C ATOM 1240 O VAL A 89 -0.770 -4.142 5.556 1.00 0.00 O ATOM 1241 CB VAL A 89 -2.409 -2.634 3.679 1.00 0.00 C ATOM 1242 CG1 VAL A 89 -2.826 -3.904 2.953 1.00 0.00 C ATOM 1243 CG2 VAL A 89 -3.118 -1.421 3.098 1.00 0.00 C ATOM 0 H VAL A 89 -1.394 -1.167 5.608 1.00 0.00 H new ATOM 0 HA VAL A 89 -3.769 -2.868 5.339 1.00 0.00 H new ATOM 0 HB VAL A 89 -1.336 -2.500 3.540 1.00 0.00 H new ATOM 0 HG11 VAL A 89 -2.616 -3.800 1.888 1.00 0.00 H new ATOM 0 HG12 VAL A 89 -2.268 -4.751 3.352 1.00 0.00 H new ATOM 0 HG13 VAL A 89 -3.893 -4.072 3.098 1.00 0.00 H new ATOM 0 HG21 VAL A 89 -2.905 -1.351 2.031 1.00 0.00 H new ATOM 0 HG22 VAL A 89 -4.193 -1.522 3.247 1.00 0.00 H new ATOM 0 HG23 VAL A 89 -2.765 -0.519 3.598 1.00 0.00 H new ATOM 1253 N SER A 90 -2.731 -4.856 6.398 1.00 0.00 N ATOM 1254 CA SER A 90 -2.167 -6.072 6.973 1.00 0.00 C ATOM 1255 C SER A 90 -2.173 -7.208 5.954 1.00 0.00 C ATOM 1256 O SER A 90 -3.184 -7.886 5.771 1.00 0.00 O ATOM 1257 CB SER A 90 -2.953 -6.484 8.218 1.00 0.00 C ATOM 1258 OG SER A 90 -4.288 -6.827 7.889 1.00 0.00 O ATOM 0 H SER A 90 -3.733 -4.742 6.552 1.00 0.00 H new ATOM 0 HA SER A 90 -1.135 -5.866 7.256 1.00 0.00 H new ATOM 0 HB2 SER A 90 -2.464 -7.333 8.696 1.00 0.00 H new ATOM 0 HB3 SER A 90 -2.952 -5.667 8.940 1.00 0.00 H new ATOM 0 HG SER A 90 -4.305 -7.278 7.019 1.00 0.00 H new ATOM 1264 N ILE A 91 -1.037 -7.408 5.295 1.00 0.00 N ATOM 1265 CA ILE A 91 -0.910 -8.462 4.296 1.00 0.00 C ATOM 1266 C ILE A 91 -0.638 -9.812 4.952 1.00 0.00 C ATOM 1267 O ILE A 91 0.379 -9.994 5.622 1.00 0.00 O ATOM 1268 CB ILE A 91 0.217 -8.155 3.293 1.00 0.00 C ATOM 1269 CG1 ILE A 91 -0.100 -6.878 2.511 1.00 0.00 C ATOM 1270 CG2 ILE A 91 0.417 -9.327 2.345 1.00 0.00 C ATOM 1271 CD1 ILE A 91 -1.314 -7.003 1.618 1.00 0.00 C ATOM 0 H ILE A 91 -0.192 -6.854 5.435 1.00 0.00 H new ATOM 0 HA ILE A 91 -1.859 -8.505 3.761 1.00 0.00 H new ATOM 0 HB ILE A 91 1.143 -7.999 3.847 1.00 0.00 H new ATOM 0 HG12 ILE A 91 -0.259 -6.061 3.214 1.00 0.00 H new ATOM 0 HG13 ILE A 91 0.763 -6.611 1.902 1.00 0.00 H new ATOM 0 HG21 ILE A 91 1.217 -9.094 1.642 1.00 0.00 H new ATOM 0 HG22 ILE A 91 0.683 -10.216 2.917 1.00 0.00 H new ATOM 0 HG23 ILE A 91 -0.506 -9.512 1.796 1.00 0.00 H new ATOM 0 HD11 ILE A 91 -1.479 -6.061 1.095 1.00 0.00 H new ATOM 0 HD12 ILE A 91 -1.150 -7.798 0.891 1.00 0.00 H new ATOM 0 HD13 ILE A 91 -2.189 -7.240 2.224 1.00 0.00 H new ATOM 1283 N SER A 92 -1.552 -10.755 4.753 1.00 0.00 N ATOM 1284 CA SER A 92 -1.412 -12.089 5.327 1.00 0.00 C ATOM 1285 C SER A 92 -1.399 -13.152 4.233 1.00 0.00 C ATOM 1286 O SER A 92 -1.815 -12.900 3.101 1.00 0.00 O ATOM 1287 CB SER A 92 -2.551 -12.366 6.310 1.00 0.00 C ATOM 1288 OG SER A 92 -2.223 -11.911 7.611 1.00 0.00 O ATOM 0 H SER A 92 -2.398 -10.621 4.199 1.00 0.00 H new ATOM 0 HA SER A 92 -0.463 -12.131 5.861 1.00 0.00 H new ATOM 0 HB2 SER A 92 -3.460 -11.872 5.967 1.00 0.00 H new ATOM 0 HB3 SER A 92 -2.760 -13.435 6.337 1.00 0.00 H new ATOM 0 HG SER A 92 -2.967 -12.098 8.220 1.00 0.00 H new ATOM 1294 N ILE A 93 -0.920 -14.342 4.579 1.00 0.00 N ATOM 1295 CA ILE A 93 -0.853 -15.444 3.628 1.00 0.00 C ATOM 1296 C ILE A 93 -2.102 -16.315 3.708 1.00 0.00 C ATOM 1297 O ILE A 93 -2.559 -16.665 4.797 1.00 0.00 O ATOM 1298 CB ILE A 93 0.388 -16.323 3.870 1.00 0.00 C ATOM 1299 CG1 ILE A 93 1.657 -15.468 3.852 1.00 0.00 C ATOM 1300 CG2 ILE A 93 0.470 -17.424 2.823 1.00 0.00 C ATOM 1301 CD1 ILE A 93 2.872 -16.178 4.408 1.00 0.00 C ATOM 0 H ILE A 93 -0.573 -14.567 5.511 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.785 -15.000 2.635 1.00 0.00 H new ATOM 0 HB ILE A 93 0.299 -16.788 4.852 1.00 0.00 H new ATOM 0 HG12 ILE A 93 1.864 -15.160 2.827 1.00 0.00 H new ATOM 0 HG13 ILE A 93 1.482 -14.560 4.428 1.00 0.00 H new ATOM 0 HG21 ILE A 93 1.352 -18.037 3.008 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -0.423 -18.047 2.879 1.00 0.00 H new ATOM 0 HG23 ILE A 93 0.539 -16.978 1.831 1.00 0.00 H new ATOM 0 HD11 ILE A 93 3.734 -15.513 4.364 1.00 0.00 H new ATOM 0 HD12 ILE A 93 2.685 -16.462 5.444 1.00 0.00 H new ATOM 0 HD13 ILE A 93 3.073 -17.072 3.817 1.00 0.00 H new ATOM 1313 N ILE A 94 -2.649 -16.664 2.548 1.00 0.00 N ATOM 1314 CA ILE A 94 -3.844 -17.497 2.487 1.00 0.00 C ATOM 1315 C ILE A 94 -3.488 -18.976 2.584 1.00 0.00 C ATOM 1316 O ILE A 94 -2.505 -19.428 1.998 1.00 0.00 O ATOM 1317 CB ILE A 94 -4.633 -17.255 1.187 1.00 0.00 C ATOM 1318 CG1 ILE A 94 -4.995 -15.774 1.053 1.00 0.00 C ATOM 1319 CG2 ILE A 94 -5.887 -18.116 1.160 1.00 0.00 C ATOM 1320 CD1 ILE A 94 -5.690 -15.437 -0.248 1.00 0.00 C ATOM 0 H ILE A 94 -2.284 -16.383 1.638 1.00 0.00 H new ATOM 0 HA ILE A 94 -4.466 -17.219 3.337 1.00 0.00 H new ATOM 0 HB ILE A 94 -4.005 -17.535 0.341 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -5.640 -15.489 1.884 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -4.087 -15.177 1.135 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -6.434 -17.933 0.235 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -5.607 -19.168 1.215 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -6.520 -17.864 2.011 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -5.917 -14.371 -0.274 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -5.039 -15.690 -1.085 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -6.616 -16.007 -0.324 1.00 0.00 H new ATOM 1332 N GLU A 95 -4.296 -19.726 3.327 1.00 0.00 N ATOM 1333 CA GLU A 95 -4.066 -21.156 3.500 1.00 0.00 C ATOM 1334 C GLU A 95 -4.318 -21.909 2.196 1.00 0.00 C ATOM 1335 O GLU A 95 -5.360 -21.762 1.557 1.00 0.00 O ATOM 1336 CB GLU A 95 -4.968 -21.710 4.604 1.00 0.00 C ATOM 1337 CG GLU A 95 -4.694 -21.110 5.973 1.00 0.00 C ATOM 1338 CD GLU A 95 -5.897 -21.182 6.893 1.00 0.00 C ATOM 1339 OE1 GLU A 95 -6.139 -22.262 7.470 1.00 0.00 O ATOM 1340 OE2 GLU A 95 -6.595 -20.157 7.037 1.00 0.00 O ATOM 0 H GLU A 95 -5.115 -19.368 3.818 1.00 0.00 H new ATOM 0 HA GLU A 95 -3.024 -21.299 3.787 1.00 0.00 H new ATOM 0 HB2 GLU A 95 -6.009 -21.526 4.338 1.00 0.00 H new ATOM 0 HB3 GLU A 95 -4.839 -22.791 4.658 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -3.857 -21.634 6.434 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -4.393 -20.069 5.856 1.00 0.00 H new