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 Single : A 27 THR OG1 : rot 180:sc= -0.632 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 41 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 HIS : no HD1:sc= -1.1 X(o=-1.1,f=-1.6) USER MOD Single : A 45 MET CE :methyl -172:sc= -0.94 (180deg=-1.22) USER MOD Single : A 46 LYS NZ :NH3+ -169:sc=-0.00369 (180deg=-0.107) USER MOD Single : A 56 SER OG : rot 180:sc= -1.05 USER MOD Single : A 67 GLN : amide:sc= -2.44! C(o=-2.4!,f=-4.1!) USER MOD Single : A 69 GLN : amide:sc= -5.71! C(o=-5.7!,f=-13!) USER MOD Single : A 71 THR OG1 : rot 180:sc= 0.019 USER MOD Single : A 72 TYR OH : rot 180:sc= -0.517 USER MOD Single : A 73 SER OG : rot 148:sc= 1.25 USER MOD Single : A 86 SER OG : rot 143:sc= 1.41 USER MOD Single : A 90 SER OG : rot 180:sc= 0 USER MOD Single : A 92 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 148 N LEU A 13 -5.771 4.203 -1.098 1.00 0.00 N ATOM 149 CA LEU A 13 -4.897 3.040 -1.213 1.00 0.00 C ATOM 150 C LEU A 13 -5.643 1.856 -1.821 1.00 0.00 C ATOM 151 O LEU A 13 -6.686 1.441 -1.316 1.00 0.00 O ATOM 152 CB LEU A 13 -4.341 2.658 0.159 1.00 0.00 C ATOM 153 CG LEU A 13 -2.979 1.963 0.162 1.00 0.00 C ATOM 154 CD1 LEU A 13 -2.391 1.946 1.564 1.00 0.00 C ATOM 155 CD2 LEU A 13 -3.101 0.548 -0.385 1.00 0.00 C ATOM 0 HA LEU A 13 -4.070 3.301 -1.873 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.266 3.562 0.763 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -5.061 2.004 0.651 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.305 2.524 -0.485 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.422 1.447 1.546 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.266 2.969 1.919 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.063 1.409 2.234 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.122 0.069 -0.375 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -3.791 -0.024 0.235 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.477 0.584 -1.407 1.00 0.00 H new ATOM 167 N VAL A 14 -5.099 1.315 -2.906 1.00 0.00 N ATOM 168 CA VAL A 14 -5.711 0.176 -3.581 1.00 0.00 C ATOM 169 C VAL A 14 -4.727 -0.983 -3.704 1.00 0.00 C ATOM 170 O VAL A 14 -3.889 -1.006 -4.605 1.00 0.00 O ATOM 171 CB VAL A 14 -6.214 0.559 -4.985 1.00 0.00 C ATOM 172 CG1 VAL A 14 -6.833 -0.645 -5.678 1.00 0.00 C ATOM 173 CG2 VAL A 14 -7.210 1.706 -4.899 1.00 0.00 C ATOM 0 H VAL A 14 -4.236 1.647 -3.337 1.00 0.00 H new ATOM 0 HA VAL A 14 -6.560 -0.134 -2.972 1.00 0.00 H new ATOM 0 HB VAL A 14 -5.362 0.891 -5.579 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -7.183 -0.355 -6.669 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -6.087 -1.434 -5.773 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.674 -1.011 -5.089 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -7.555 1.964 -5.900 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -8.061 1.404 -4.288 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -6.728 2.573 -4.447 1.00 0.00 H new ATOM 183 N VAL A 15 -4.836 -1.944 -2.792 1.00 0.00 N ATOM 184 CA VAL A 15 -3.958 -3.107 -2.799 1.00 0.00 C ATOM 185 C VAL A 15 -4.457 -4.167 -3.774 1.00 0.00 C ATOM 186 O VAL A 15 -5.644 -4.218 -4.096 1.00 0.00 O ATOM 187 CB VAL A 15 -3.842 -3.731 -1.395 1.00 0.00 C ATOM 188 CG1 VAL A 15 -3.365 -2.696 -0.388 1.00 0.00 C ATOM 189 CG2 VAL A 15 -5.173 -4.330 -0.967 1.00 0.00 C ATOM 0 H VAL A 15 -5.524 -1.940 -2.039 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.975 -2.759 -3.117 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.104 -4.533 -1.432 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.289 -3.155 0.598 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.387 -2.319 -0.689 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.076 -1.871 -0.350 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.073 -4.766 0.027 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.933 -3.549 -0.946 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.468 -5.104 -1.675 1.00 0.00 H new ATOM 199 N GLU A 16 -3.543 -5.012 -4.241 1.00 0.00 N ATOM 200 CA GLU A 16 -3.892 -6.071 -5.181 1.00 0.00 C ATOM 201 C GLU A 16 -3.341 -7.415 -4.714 1.00 0.00 C ATOM 202 O GLU A 16 -2.131 -7.617 -4.610 1.00 0.00 O ATOM 203 CB GLU A 16 -3.354 -5.744 -6.575 1.00 0.00 C ATOM 204 CG GLU A 16 -3.612 -6.836 -7.599 1.00 0.00 C ATOM 205 CD GLU A 16 -5.007 -6.765 -8.189 1.00 0.00 C ATOM 206 OE1 GLU A 16 -5.933 -6.330 -7.474 1.00 0.00 O ATOM 207 OE2 GLU A 16 -5.172 -7.145 -9.367 1.00 0.00 O ATOM 0 H GLU A 16 -2.556 -4.984 -3.984 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.979 -6.138 -5.226 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.810 -4.817 -6.923 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.281 -5.566 -6.508 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.878 -6.758 -8.401 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.469 -7.810 -7.130 1.00 0.00 H new ATOM 214 N PRO A 17 -4.250 -8.358 -4.425 1.00 0.00 N ATOM 215 CA PRO A 17 -5.694 -8.130 -4.544 1.00 0.00 C ATOM 216 C PRO A 17 -6.216 -7.162 -3.487 1.00 0.00 C ATOM 217 O PRO A 17 -5.509 -6.824 -2.539 1.00 0.00 O ATOM 218 CB PRO A 17 -6.292 -9.523 -4.336 1.00 0.00 C ATOM 219 CG PRO A 17 -5.277 -10.254 -3.526 1.00 0.00 C ATOM 220 CD PRO A 17 -3.940 -9.720 -3.958 1.00 0.00 C ATOM 0 HA PRO A 17 -5.958 -7.677 -5.500 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.249 -9.470 -3.817 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.473 -10.022 -5.288 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.437 -10.090 -2.460 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.342 -11.329 -3.697 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.226 -9.709 -3.134 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.502 -10.327 -4.751 1.00 0.00 H new ATOM 228 N GLU A 18 -7.459 -6.722 -3.657 1.00 0.00 N ATOM 229 CA GLU A 18 -8.075 -5.793 -2.717 1.00 0.00 C ATOM 230 C GLU A 18 -8.070 -6.366 -1.303 1.00 0.00 C ATOM 231 O GLU A 18 -7.709 -5.683 -0.346 1.00 0.00 O ATOM 232 CB GLU A 18 -9.509 -5.476 -3.145 1.00 0.00 C ATOM 233 CG GLU A 18 -10.374 -6.710 -3.339 1.00 0.00 C ATOM 234 CD GLU A 18 -11.482 -6.493 -4.351 1.00 0.00 C ATOM 235 OE1 GLU A 18 -11.212 -6.621 -5.563 1.00 0.00 O ATOM 236 OE2 GLU A 18 -12.619 -6.196 -3.930 1.00 0.00 O ATOM 0 H GLU A 18 -8.059 -6.994 -4.436 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.491 -4.873 -2.720 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.970 -4.834 -2.394 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -9.484 -4.910 -4.076 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.748 -7.541 -3.664 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -10.812 -6.996 -2.383 1.00 0.00 H new ATOM 243 N GLY A 19 -8.474 -7.627 -1.180 1.00 0.00 N ATOM 244 CA GLY A 19 -8.509 -8.272 0.119 1.00 0.00 C ATOM 245 C GLY A 19 -7.248 -8.025 0.923 1.00 0.00 C ATOM 246 O GLY A 19 -7.312 -7.707 2.110 1.00 0.00 O ATOM 0 H GLY A 19 -8.778 -8.213 -1.958 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.370 -7.908 0.679 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.646 -9.345 -0.015 1.00 0.00 H new ATOM 250 N GLY A 20 -6.096 -8.174 0.276 1.00 0.00 N ATOM 251 CA GLY A 20 -4.831 -7.964 0.954 1.00 0.00 C ATOM 252 C GLY A 20 -4.172 -9.264 1.370 1.00 0.00 C ATOM 253 O GLY A 20 -3.231 -9.265 2.162 1.00 0.00 O ATOM 0 H GLY A 20 -6.017 -8.437 -0.706 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.158 -7.413 0.297 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.994 -7.344 1.836 1.00 0.00 H new ATOM 257 N ALA A 21 -4.670 -10.375 0.836 1.00 0.00 N ATOM 258 CA ALA A 21 -4.123 -11.687 1.157 1.00 0.00 C ATOM 259 C ALA A 21 -3.828 -12.483 -0.110 1.00 0.00 C ATOM 260 O ALA A 21 -4.602 -12.457 -1.067 1.00 0.00 O ATOM 261 CB ALA A 21 -5.085 -12.455 2.052 1.00 0.00 C ATOM 0 H ALA A 21 -5.451 -10.392 0.180 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.184 -11.541 1.691 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.664 -13.433 2.284 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.244 -11.900 2.976 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.037 -12.583 1.537 1.00 0.00 H new ATOM 267 N VAL A 22 -2.702 -13.190 -0.110 1.00 0.00 N ATOM 268 CA VAL A 22 -2.304 -13.994 -1.260 1.00 0.00 C ATOM 269 C VAL A 22 -1.553 -15.246 -0.822 1.00 0.00 C ATOM 270 O VAL A 22 -0.992 -15.294 0.272 1.00 0.00 O ATOM 271 CB VAL A 22 -1.417 -13.189 -2.228 1.00 0.00 C ATOM 272 CG1 VAL A 22 -2.106 -11.894 -2.632 1.00 0.00 C ATOM 273 CG2 VAL A 22 -0.062 -12.906 -1.598 1.00 0.00 C ATOM 0 H VAL A 22 -2.049 -13.222 0.673 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.220 -14.285 -1.775 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.258 -13.784 -3.127 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.464 -11.339 -3.316 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.050 -12.123 -3.126 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.297 -11.291 -1.744 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.552 -12.336 -2.296 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.199 -12.331 -0.682 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.434 -13.848 -1.364 1.00 0.00 H new ATOM 283 N ALA A 23 -1.546 -16.257 -1.684 1.00 0.00 N ATOM 284 CA ALA A 23 -0.861 -17.509 -1.387 1.00 0.00 C ATOM 285 C ALA A 23 0.607 -17.267 -1.055 1.00 0.00 C ATOM 286 O ALA A 23 1.188 -16.241 -1.412 1.00 0.00 O ATOM 287 CB ALA A 23 -0.988 -18.471 -2.559 1.00 0.00 C ATOM 0 H ALA A 23 -2.007 -16.234 -2.594 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.335 -17.955 -0.512 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.472 -19.402 -2.323 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.041 -18.678 -2.747 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.542 -18.023 -3.447 1.00 0.00 H new ATOM 293 N PRO A 24 1.224 -18.231 -0.356 1.00 0.00 N ATOM 294 CA PRO A 24 2.633 -18.144 0.039 1.00 0.00 C ATOM 295 C PRO A 24 3.577 -18.268 -1.151 1.00 0.00 C ATOM 296 O PRO A 24 4.011 -19.365 -1.501 1.00 0.00 O ATOM 297 CB PRO A 24 2.809 -19.333 0.987 1.00 0.00 C ATOM 298 CG PRO A 24 1.758 -20.305 0.575 1.00 0.00 C ATOM 299 CD PRO A 24 0.593 -19.480 0.103 1.00 0.00 C ATOM 0 HA PRO A 24 2.871 -17.181 0.491 1.00 0.00 H new ATOM 0 HB2 PRO A 24 3.805 -19.766 0.898 1.00 0.00 H new ATOM 0 HB3 PRO A 24 2.684 -19.032 2.027 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.120 -20.958 -0.219 1.00 0.00 H new ATOM 0 HG3 PRO A 24 1.470 -20.945 1.409 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.050 -19.975 -0.702 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -0.122 -19.298 0.905 1.00 0.00 H new ATOM 307 N GLY A 25 3.893 -17.134 -1.771 1.00 0.00 N ATOM 308 CA GLY A 25 4.785 -17.138 -2.916 1.00 0.00 C ATOM 309 C GLY A 25 4.199 -16.412 -4.110 1.00 0.00 C ATOM 310 O GLY A 25 4.649 -16.596 -5.240 1.00 0.00 O ATOM 0 H GLY A 25 3.547 -16.213 -1.501 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.730 -16.671 -2.638 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.009 -18.168 -3.195 1.00 0.00 H new ATOM 314 N GLY A 26 3.190 -15.583 -3.859 1.00 0.00 N ATOM 315 CA GLY A 26 2.556 -14.840 -4.933 1.00 0.00 C ATOM 316 C GLY A 26 3.157 -13.460 -5.116 1.00 0.00 C ATOM 317 O GLY A 26 4.315 -13.227 -4.767 1.00 0.00 O ATOM 0 H GLY A 26 2.801 -15.413 -2.932 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.650 -15.400 -5.863 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.490 -14.744 -4.725 1.00 0.00 H new ATOM 321 N THR A 27 2.369 -12.542 -5.668 1.00 0.00 N ATOM 322 CA THR A 27 2.831 -11.179 -5.900 1.00 0.00 C ATOM 323 C THR A 27 1.726 -10.168 -5.612 1.00 0.00 C ATOM 324 O THR A 27 0.680 -10.176 -6.261 1.00 0.00 O ATOM 325 CB THR A 27 3.319 -10.991 -7.348 1.00 0.00 C ATOM 326 OG1 THR A 27 4.378 -11.913 -7.632 1.00 0.00 O ATOM 327 CG2 THR A 27 3.806 -9.567 -7.574 1.00 0.00 C ATOM 0 H THR A 27 1.408 -12.718 -5.962 1.00 0.00 H new ATOM 0 HA THR A 27 3.664 -11.007 -5.219 1.00 0.00 H new ATOM 0 HB THR A 27 2.481 -11.183 -8.018 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.682 -11.788 -8.555 1.00 0.00 H new ATOM 0 HG21 THR A 27 4.146 -9.458 -8.604 1.00 0.00 H new ATOM 0 HG22 THR A 27 2.990 -8.869 -7.385 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.631 -9.353 -6.895 1.00 0.00 H new ATOM 335 N VAL A 28 1.965 -9.298 -4.637 1.00 0.00 N ATOM 336 CA VAL A 28 0.991 -8.279 -4.265 1.00 0.00 C ATOM 337 C VAL A 28 1.373 -6.919 -4.838 1.00 0.00 C ATOM 338 O VAL A 28 2.490 -6.441 -4.642 1.00 0.00 O ATOM 339 CB VAL A 28 0.859 -8.161 -2.735 1.00 0.00 C ATOM 340 CG1 VAL A 28 0.033 -6.939 -2.363 1.00 0.00 C ATOM 341 CG2 VAL A 28 0.247 -9.426 -2.154 1.00 0.00 C ATOM 0 H VAL A 28 2.826 -9.278 -4.090 1.00 0.00 H new ATOM 0 HA VAL A 28 0.033 -8.589 -4.682 1.00 0.00 H new ATOM 0 HB VAL A 28 1.855 -8.039 -2.310 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.049 -6.872 -1.278 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.518 -6.041 -2.746 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -0.963 -7.027 -2.798 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.161 -9.325 -1.072 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.743 -9.582 -2.583 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.883 -10.279 -2.389 1.00 0.00 H new ATOM 351 N THR A 29 0.436 -6.298 -5.548 1.00 0.00 N ATOM 352 CA THR A 29 0.673 -4.993 -6.151 1.00 0.00 C ATOM 353 C THR A 29 -0.107 -3.902 -5.427 1.00 0.00 C ATOM 354 O THR A 29 -1.338 -3.876 -5.466 1.00 0.00 O ATOM 355 CB THR A 29 0.284 -4.983 -7.642 1.00 0.00 C ATOM 356 OG1 THR A 29 0.935 -6.060 -8.325 1.00 0.00 O ATOM 357 CG2 THR A 29 0.663 -3.661 -8.291 1.00 0.00 C ATOM 0 H THR A 29 -0.495 -6.679 -5.719 1.00 0.00 H new ATOM 0 HA THR A 29 1.741 -4.793 -6.060 1.00 0.00 H new ATOM 0 HB THR A 29 -0.796 -5.108 -7.714 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.681 -6.048 -9.272 1.00 0.00 H new ATOM 0 HG21 THR A 29 0.379 -3.677 -9.343 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.143 -2.846 -7.787 1.00 0.00 H new ATOM 0 HG23 THR A 29 1.739 -3.510 -8.208 1.00 0.00 H new ATOM 365 N LEU A 30 0.615 -3.004 -4.766 1.00 0.00 N ATOM 366 CA LEU A 30 -0.011 -1.909 -4.033 1.00 0.00 C ATOM 367 C LEU A 30 -0.003 -0.626 -4.858 1.00 0.00 C ATOM 368 O LEU A 30 1.051 -0.163 -5.295 1.00 0.00 O ATOM 369 CB LEU A 30 0.713 -1.680 -2.705 1.00 0.00 C ATOM 370 CG LEU A 30 0.423 -2.695 -1.598 1.00 0.00 C ATOM 371 CD1 LEU A 30 1.350 -3.894 -1.718 1.00 0.00 C ATOM 372 CD2 LEU A 30 0.562 -2.045 -0.229 1.00 0.00 C ATOM 0 H LEU A 30 1.634 -3.012 -4.722 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.047 -2.183 -3.833 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.786 -1.677 -2.895 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.451 -0.688 -2.338 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.604 -3.043 -1.710 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.129 -4.606 -0.922 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.201 -4.374 -2.685 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.385 -3.564 -1.632 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.352 -2.782 0.547 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.577 -1.668 -0.106 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -0.144 -1.219 -0.145 1.00 0.00 H new ATOM 384 N THR A 31 -1.185 -0.054 -5.065 1.00 0.00 N ATOM 385 CA THR A 31 -1.315 1.175 -5.836 1.00 0.00 C ATOM 386 C THR A 31 -1.871 2.306 -4.978 1.00 0.00 C ATOM 387 O THR A 31 -2.968 2.200 -4.429 1.00 0.00 O ATOM 388 CB THR A 31 -2.229 0.978 -7.060 1.00 0.00 C ATOM 389 OG1 THR A 31 -1.945 -0.279 -7.685 1.00 0.00 O ATOM 390 CG2 THR A 31 -2.039 2.104 -8.065 1.00 0.00 C ATOM 0 H THR A 31 -2.067 -0.423 -4.709 1.00 0.00 H new ATOM 0 HA THR A 31 -0.315 1.440 -6.178 1.00 0.00 H new ATOM 0 HB THR A 31 -3.264 0.989 -6.719 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.531 -0.398 -8.461 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.695 1.943 -8.920 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.283 3.056 -7.595 1.00 0.00 H new ATOM 0 HG23 THR A 31 -1.002 2.121 -8.401 1.00 0.00 H new ATOM 398 N CYS A 32 -1.108 3.389 -4.867 1.00 0.00 N ATOM 399 CA CYS A 32 -1.524 4.540 -4.076 1.00 0.00 C ATOM 400 C CYS A 32 -1.568 5.802 -4.933 1.00 0.00 C ATOM 401 O CYS A 32 -1.352 6.908 -4.439 1.00 0.00 O ATOM 402 CB CYS A 32 -0.573 4.745 -2.896 1.00 0.00 C ATOM 403 SG CYS A 32 -1.334 5.573 -1.462 1.00 0.00 S ATOM 0 H CYS A 32 -0.198 3.493 -5.316 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.527 4.345 -3.696 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.189 3.775 -2.580 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.282 5.333 -3.230 1.00 0.00 H new ATOM 519 N GLN A 41 4.679 12.119 -3.789 1.00 0.00 N ATOM 520 CA GLN A 41 5.796 11.344 -3.262 1.00 0.00 C ATOM 521 C GLN A 41 5.300 10.229 -2.347 1.00 0.00 C ATOM 522 O GLN A 41 5.077 10.445 -1.155 1.00 0.00 O ATOM 523 CB GLN A 41 6.761 12.254 -2.500 1.00 0.00 C ATOM 524 CG GLN A 41 7.644 13.097 -3.406 1.00 0.00 C ATOM 525 CD GLN A 41 8.862 12.343 -3.900 1.00 0.00 C ATOM 526 OE1 GLN A 41 9.906 12.329 -3.246 1.00 0.00 O ATOM 527 NE2 GLN A 41 8.736 11.710 -5.060 1.00 0.00 N ATOM 0 HA GLN A 41 6.322 10.892 -4.103 1.00 0.00 H new ATOM 0 HB2 GLN A 41 6.188 12.914 -1.849 1.00 0.00 H new ATOM 0 HB3 GLN A 41 7.393 11.642 -1.857 1.00 0.00 H new ATOM 0 HG2 GLN A 41 7.060 13.437 -4.261 1.00 0.00 H new ATOM 0 HG3 GLN A 41 7.967 13.987 -2.866 1.00 0.00 H new ATOM 0 HE21 GLN A 41 7.853 11.748 -5.568 1.00 0.00 H new ATOM 0 HE22 GLN A 41 9.523 11.185 -5.443 1.00 0.00 H new ATOM 536 N ILE A 42 5.130 9.038 -2.911 1.00 0.00 N ATOM 537 CA ILE A 42 4.662 7.890 -2.145 1.00 0.00 C ATOM 538 C ILE A 42 5.826 7.008 -1.710 1.00 0.00 C ATOM 539 O ILE A 42 6.587 6.511 -2.541 1.00 0.00 O ATOM 540 CB ILE A 42 3.664 7.042 -2.956 1.00 0.00 C ATOM 541 CG1 ILE A 42 2.567 7.930 -3.546 1.00 0.00 C ATOM 542 CG2 ILE A 42 3.059 5.955 -2.080 1.00 0.00 C ATOM 543 CD1 ILE A 42 2.899 8.470 -4.919 1.00 0.00 C ATOM 0 H ILE A 42 5.309 8.843 -3.896 1.00 0.00 H new ATOM 0 HA ILE A 42 4.158 8.283 -1.262 1.00 0.00 H new ATOM 0 HB ILE A 42 4.199 6.565 -3.777 1.00 0.00 H new ATOM 0 HG12 ILE A 42 1.640 7.359 -3.604 1.00 0.00 H new ATOM 0 HG13 ILE A 42 2.385 8.766 -2.870 1.00 0.00 H new ATOM 0 HG21 ILE A 42 2.356 5.364 -2.667 1.00 0.00 H new ATOM 0 HG22 ILE A 42 3.851 5.308 -1.704 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.536 6.413 -1.241 1.00 0.00 H new ATOM 0 HD11 ILE A 42 2.076 9.091 -5.275 1.00 0.00 H new ATOM 0 HD12 ILE A 42 3.808 9.069 -4.864 1.00 0.00 H new ATOM 0 HD13 ILE A 42 3.052 7.640 -5.609 1.00 0.00 H new ATOM 555 N HIS A 43 5.959 6.815 -0.402 1.00 0.00 N ATOM 556 CA HIS A 43 7.030 5.989 0.145 1.00 0.00 C ATOM 557 C HIS A 43 6.463 4.767 0.861 1.00 0.00 C ATOM 558 O HIS A 43 5.647 4.894 1.773 1.00 0.00 O ATOM 559 CB HIS A 43 7.891 6.806 1.109 1.00 0.00 C ATOM 560 CG HIS A 43 8.697 7.874 0.435 1.00 0.00 C ATOM 561 ND1 HIS A 43 8.149 8.795 -0.433 1.00 0.00 N ATOM 562 CD2 HIS A 43 10.017 8.165 0.508 1.00 0.00 C ATOM 563 CE1 HIS A 43 9.098 9.605 -0.867 1.00 0.00 C ATOM 564 NE2 HIS A 43 10.241 9.245 -0.311 1.00 0.00 N ATOM 0 H HIS A 43 5.338 7.219 0.299 1.00 0.00 H new ATOM 0 HA HIS A 43 7.650 5.647 -0.683 1.00 0.00 H new ATOM 0 HB2 HIS A 43 7.246 7.267 1.857 1.00 0.00 H new ATOM 0 HB3 HIS A 43 8.565 6.134 1.640 1.00 0.00 H new ATOM 0 HD2 HIS A 43 10.756 7.645 1.100 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.962 10.423 -1.559 1.00 0.00 H new ATOM 0 HE2 HIS A 43 11.143 9.696 -0.465 1.00 0.00 H new ATOM 573 N TRP A 44 6.900 3.586 0.440 1.00 0.00 N ATOM 574 CA TRP A 44 6.435 2.341 1.042 1.00 0.00 C ATOM 575 C TRP A 44 7.255 1.994 2.279 1.00 0.00 C ATOM 576 O TRP A 44 8.484 1.973 2.234 1.00 0.00 O ATOM 577 CB TRP A 44 6.514 1.200 0.026 1.00 0.00 C ATOM 578 CG TRP A 44 5.715 1.453 -1.216 1.00 0.00 C ATOM 579 CD1 TRP A 44 6.193 1.852 -2.431 1.00 0.00 C ATOM 580 CD2 TRP A 44 4.296 1.327 -1.363 1.00 0.00 C ATOM 581 NE1 TRP A 44 5.157 1.982 -3.325 1.00 0.00 N ATOM 582 CE2 TRP A 44 3.983 1.664 -2.694 1.00 0.00 C ATOM 583 CE3 TRP A 44 3.260 0.959 -0.500 1.00 0.00 C ATOM 584 CZ2 TRP A 44 2.679 1.645 -3.180 1.00 0.00 C ATOM 585 CZ3 TRP A 44 1.966 0.941 -0.984 1.00 0.00 C ATOM 586 CH2 TRP A 44 1.684 1.282 -2.313 1.00 0.00 C ATOM 0 H TRP A 44 7.575 3.464 -0.315 1.00 0.00 H new ATOM 0 HA TRP A 44 5.397 2.478 1.345 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.557 1.039 -0.248 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.162 0.281 0.495 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.233 2.038 -2.657 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.247 2.269 -4.300 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.467 0.694 0.526 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 2.460 1.907 -4.205 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.157 0.659 -0.326 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.662 1.258 -2.660 1.00 0.00 H new ATOM 597 N MET A 45 6.566 1.723 3.383 1.00 0.00 N ATOM 598 CA MET A 45 7.232 1.376 4.633 1.00 0.00 C ATOM 599 C MET A 45 6.688 0.066 5.194 1.00 0.00 C ATOM 600 O MET A 45 5.678 -0.452 4.718 1.00 0.00 O ATOM 601 CB MET A 45 7.055 2.497 5.659 1.00 0.00 C ATOM 602 CG MET A 45 7.476 3.864 5.145 1.00 0.00 C ATOM 603 SD MET A 45 8.087 4.941 6.456 1.00 0.00 S ATOM 604 CE MET A 45 6.952 4.537 7.782 1.00 0.00 C ATOM 0 H MET A 45 5.548 1.737 3.437 1.00 0.00 H new ATOM 0 HA MET A 45 8.294 1.248 4.426 1.00 0.00 H new ATOM 0 HB2 MET A 45 6.009 2.539 5.963 1.00 0.00 H new ATOM 0 HB3 MET A 45 7.636 2.258 6.550 1.00 0.00 H new ATOM 0 HG2 MET A 45 8.252 3.741 4.390 1.00 0.00 H new ATOM 0 HG3 MET A 45 6.627 4.341 4.654 1.00 0.00 H new ATOM 0 HE1 MET A 45 7.108 5.221 8.616 1.00 0.00 H new ATOM 0 HE2 MET A 45 5.927 4.629 7.424 1.00 0.00 H new ATOM 0 HE3 MET A 45 7.130 3.514 8.114 1.00 0.00 H new ATOM 614 N LYS A 46 7.363 -0.464 6.208 1.00 0.00 N ATOM 615 CA LYS A 46 6.947 -1.713 6.835 1.00 0.00 C ATOM 616 C LYS A 46 7.036 -1.615 8.354 1.00 0.00 C ATOM 617 O LYS A 46 8.127 -1.529 8.918 1.00 0.00 O ATOM 618 CB LYS A 46 7.814 -2.871 6.336 1.00 0.00 C ATOM 619 CG LYS A 46 7.245 -4.241 6.664 1.00 0.00 C ATOM 620 CD LYS A 46 8.015 -5.347 5.962 1.00 0.00 C ATOM 621 CE LYS A 46 7.587 -6.722 6.451 1.00 0.00 C ATOM 622 NZ LYS A 46 8.063 -6.991 7.837 1.00 0.00 N ATOM 0 H LYS A 46 8.201 -0.048 6.614 1.00 0.00 H new ATOM 0 HA LYS A 46 5.909 -1.900 6.561 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.934 -2.785 5.256 1.00 0.00 H new ATOM 0 HB3 LYS A 46 8.808 -2.785 6.775 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.278 -4.401 7.742 1.00 0.00 H new ATOM 0 HG3 LYS A 46 6.197 -4.281 6.367 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.855 -5.276 4.886 1.00 0.00 H new ATOM 0 HD3 LYS A 46 9.083 -5.214 6.135 1.00 0.00 H new ATOM 0 HE2 LYS A 46 6.500 -6.797 6.419 1.00 0.00 H new ATOM 0 HE3 LYS A 46 7.978 -7.485 5.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 7.917 -7.995 8.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.076 -6.764 7.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 7.529 -6.402 8.508 1.00 0.00 H new ATOM 636 N ASP A 47 5.881 -1.630 9.012 1.00 0.00 N ATOM 637 CA ASP A 47 5.829 -1.545 10.467 1.00 0.00 C ATOM 638 C ASP A 47 6.420 -0.227 10.956 1.00 0.00 C ATOM 639 O ASP A 47 7.241 -0.205 11.872 1.00 0.00 O ATOM 640 CB ASP A 47 6.582 -2.720 11.095 1.00 0.00 C ATOM 641 CG ASP A 47 5.803 -4.018 11.011 1.00 0.00 C ATOM 642 OD1 ASP A 47 4.757 -4.127 11.686 1.00 0.00 O ATOM 643 OD2 ASP A 47 6.238 -4.923 10.270 1.00 0.00 O ATOM 0 H ASP A 47 4.969 -1.700 8.561 1.00 0.00 H new ATOM 0 HA ASP A 47 4.783 -1.589 10.772 1.00 0.00 H new ATOM 0 HB2 ASP A 47 7.542 -2.843 10.593 1.00 0.00 H new ATOM 0 HB3 ASP A 47 6.795 -2.494 12.140 1.00 0.00 H new ATOM 648 N GLY A 48 5.996 0.872 10.338 1.00 0.00 N ATOM 649 CA GLY A 48 6.495 2.179 10.723 1.00 0.00 C ATOM 650 C GLY A 48 7.984 2.326 10.480 1.00 0.00 C ATOM 651 O GLY A 48 8.693 2.940 11.278 1.00 0.00 O ATOM 0 H GLY A 48 5.316 0.880 9.578 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.961 2.947 10.164 1.00 0.00 H new ATOM 0 HA3 GLY A 48 6.284 2.349 11.779 1.00 0.00 H new ATOM 655 N VAL A 49 8.460 1.761 9.375 1.00 0.00 N ATOM 656 CA VAL A 49 9.875 1.832 9.029 1.00 0.00 C ATOM 657 C VAL A 49 10.066 1.975 7.523 1.00 0.00 C ATOM 658 O VAL A 49 9.551 1.187 6.730 1.00 0.00 O ATOM 659 CB VAL A 49 10.635 0.584 9.516 1.00 0.00 C ATOM 660 CG1 VAL A 49 12.092 0.643 9.082 1.00 0.00 C ATOM 661 CG2 VAL A 49 10.525 0.449 11.027 1.00 0.00 C ATOM 0 H VAL A 49 7.887 1.249 8.704 1.00 0.00 H new ATOM 0 HA VAL A 49 10.279 2.712 9.529 1.00 0.00 H new ATOM 0 HB VAL A 49 10.181 -0.297 9.062 1.00 0.00 H new ATOM 0 HG11 VAL A 49 12.613 -0.247 9.435 1.00 0.00 H new ATOM 0 HG12 VAL A 49 12.146 0.688 7.994 1.00 0.00 H new ATOM 0 HG13 VAL A 49 12.562 1.531 9.505 1.00 0.00 H new ATOM 0 HG21 VAL A 49 11.068 -0.438 11.354 1.00 0.00 H new ATOM 0 HG22 VAL A 49 10.952 1.332 11.503 1.00 0.00 H new ATOM 0 HG23 VAL A 49 9.476 0.357 11.309 1.00 0.00 H new ATOM 671 N PRO A 50 10.823 3.005 7.118 1.00 0.00 N ATOM 672 CA PRO A 50 11.101 3.275 5.704 1.00 0.00 C ATOM 673 C PRO A 50 12.019 2.228 5.083 1.00 0.00 C ATOM 674 O PRO A 50 13.075 1.909 5.632 1.00 0.00 O ATOM 675 CB PRO A 50 11.791 4.642 5.733 1.00 0.00 C ATOM 676 CG PRO A 50 12.396 4.732 7.092 1.00 0.00 C ATOM 677 CD PRO A 50 11.468 3.985 8.009 1.00 0.00 C ATOM 0 HA PRO A 50 10.195 3.252 5.099 1.00 0.00 H new ATOM 0 HB2 PRO A 50 12.551 4.718 4.955 1.00 0.00 H new ATOM 0 HB3 PRO A 50 11.078 5.449 5.563 1.00 0.00 H new ATOM 0 HG2 PRO A 50 13.394 4.293 7.105 1.00 0.00 H new ATOM 0 HG3 PRO A 50 12.501 5.771 7.405 1.00 0.00 H new ATOM 0 HD2 PRO A 50 12.010 3.496 8.818 1.00 0.00 H new ATOM 0 HD3 PRO A 50 10.738 4.650 8.471 1.00 0.00 H new ATOM 685 N LEU A 51 11.612 1.697 3.936 1.00 0.00 N ATOM 686 CA LEU A 51 12.399 0.685 3.239 1.00 0.00 C ATOM 687 C LEU A 51 13.108 1.285 2.029 1.00 0.00 C ATOM 688 O LEU A 51 12.641 2.247 1.419 1.00 0.00 O ATOM 689 CB LEU A 51 11.501 -0.472 2.797 1.00 0.00 C ATOM 690 CG LEU A 51 10.445 -0.925 3.805 1.00 0.00 C ATOM 691 CD1 LEU A 51 9.224 -1.477 3.087 1.00 0.00 C ATOM 692 CD2 LEU A 51 11.025 -1.966 4.752 1.00 0.00 C ATOM 0 H LEU A 51 10.742 1.950 3.468 1.00 0.00 H new ATOM 0 HA LEU A 51 13.154 0.308 3.929 1.00 0.00 H new ATOM 0 HB2 LEU A 51 10.995 -0.181 1.877 1.00 0.00 H new ATOM 0 HB3 LEU A 51 12.135 -1.326 2.556 1.00 0.00 H new ATOM 0 HG LEU A 51 10.135 -0.060 4.392 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.483 -1.794 3.821 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.796 -0.703 2.450 1.00 0.00 H new ATOM 0 HD13 LEU A 51 9.517 -2.330 2.475 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.260 -2.278 5.463 1.00 0.00 H new ATOM 0 HD22 LEU A 51 11.362 -2.830 4.180 1.00 0.00 H new ATOM 0 HD23 LEU A 51 11.869 -1.537 5.292 1.00 0.00 H new ATOM 704 N PRO A 52 14.263 0.704 1.672 1.00 0.00 N ATOM 705 CA PRO A 52 15.060 1.163 0.531 1.00 0.00 C ATOM 706 C PRO A 52 14.385 0.867 -0.804 1.00 0.00 C ATOM 707 O PRO A 52 14.587 -0.197 -1.391 1.00 0.00 O ATOM 708 CB PRO A 52 16.359 0.364 0.661 1.00 0.00 C ATOM 709 CG PRO A 52 15.976 -0.863 1.414 1.00 0.00 C ATOM 710 CD PRO A 52 14.880 -0.446 2.355 1.00 0.00 C ATOM 0 HA PRO A 52 15.205 2.243 0.544 1.00 0.00 H new ATOM 0 HB2 PRO A 52 16.770 0.116 -0.317 1.00 0.00 H new ATOM 0 HB3 PRO A 52 17.122 0.933 1.193 1.00 0.00 H new ATOM 0 HG2 PRO A 52 15.632 -1.645 0.737 1.00 0.00 H new ATOM 0 HG3 PRO A 52 16.828 -1.267 1.961 1.00 0.00 H new ATOM 0 HD2 PRO A 52 14.162 -1.250 2.517 1.00 0.00 H new ATOM 0 HD3 PRO A 52 15.274 -0.169 3.333 1.00 0.00 H new ATOM 718 N LEU A 53 13.583 1.814 -1.279 1.00 0.00 N ATOM 719 CA LEU A 53 12.878 1.655 -2.546 1.00 0.00 C ATOM 720 C LEU A 53 12.487 3.010 -3.126 1.00 0.00 C ATOM 721 O LEU A 53 12.295 3.989 -2.404 1.00 0.00 O ATOM 722 CB LEU A 53 11.631 0.790 -2.354 1.00 0.00 C ATOM 723 CG LEU A 53 11.867 -0.613 -1.795 1.00 0.00 C ATOM 724 CD1 LEU A 53 10.547 -1.266 -1.416 1.00 0.00 C ATOM 725 CD2 LEU A 53 12.617 -1.470 -2.804 1.00 0.00 C ATOM 0 H LEU A 53 13.405 2.700 -0.806 1.00 0.00 H new ATOM 0 HA LEU A 53 13.550 1.161 -3.248 1.00 0.00 H new ATOM 0 HB2 LEU A 53 10.948 1.315 -1.686 1.00 0.00 H new ATOM 0 HB3 LEU A 53 11.127 0.696 -3.316 1.00 0.00 H new ATOM 0 HG LEU A 53 12.477 -0.527 -0.896 1.00 0.00 H new ATOM 0 HD11 LEU A 53 10.735 -2.264 -1.020 1.00 0.00 H new ATOM 0 HD12 LEU A 53 10.047 -0.663 -0.658 1.00 0.00 H new ATOM 0 HD13 LEU A 53 9.911 -1.340 -2.298 1.00 0.00 H new ATOM 0 HD21 LEU A 53 12.776 -2.465 -2.389 1.00 0.00 H new ATOM 0 HD22 LEU A 53 12.032 -1.548 -3.721 1.00 0.00 H new ATOM 0 HD23 LEU A 53 13.580 -1.011 -3.026 1.00 0.00 H new ATOM 737 N PRO A 54 12.362 3.071 -4.460 1.00 0.00 N ATOM 738 CA PRO A 54 11.990 4.300 -5.165 1.00 0.00 C ATOM 739 C PRO A 54 10.538 4.696 -4.914 1.00 0.00 C ATOM 740 O PRO A 54 9.636 3.859 -4.897 1.00 0.00 O ATOM 741 CB PRO A 54 12.199 3.941 -6.639 1.00 0.00 C ATOM 742 CG PRO A 54 12.049 2.460 -6.692 1.00 0.00 C ATOM 743 CD PRO A 54 12.575 1.943 -5.382 1.00 0.00 C ATOM 0 HA PRO A 54 12.579 5.155 -4.832 1.00 0.00 H new ATOM 0 HB2 PRO A 54 11.465 4.436 -7.275 1.00 0.00 H new ATOM 0 HB3 PRO A 54 13.184 4.252 -6.987 1.00 0.00 H new ATOM 0 HG2 PRO A 54 11.005 2.178 -6.832 1.00 0.00 H new ATOM 0 HG3 PRO A 54 12.607 2.041 -7.529 1.00 0.00 H new ATOM 0 HD2 PRO A 54 12.038 1.052 -5.057 1.00 0.00 H new ATOM 0 HD3 PRO A 54 13.629 1.673 -5.450 1.00 0.00 H new ATOM 751 N PRO A 55 10.306 6.001 -4.715 1.00 0.00 N ATOM 752 CA PRO A 55 8.965 6.537 -4.462 1.00 0.00 C ATOM 753 C PRO A 55 8.071 6.466 -5.694 1.00 0.00 C ATOM 754 O PRO A 55 8.107 7.349 -6.551 1.00 0.00 O ATOM 755 CB PRO A 55 9.233 7.995 -4.078 1.00 0.00 C ATOM 756 CG PRO A 55 10.531 8.326 -4.729 1.00 0.00 C ATOM 757 CD PRO A 55 11.335 7.055 -4.721 1.00 0.00 C ATOM 0 HA PRO A 55 8.437 5.970 -3.695 1.00 0.00 H new ATOM 0 HB2 PRO A 55 8.436 8.650 -4.429 1.00 0.00 H new ATOM 0 HB3 PRO A 55 9.291 8.115 -2.996 1.00 0.00 H new ATOM 0 HG2 PRO A 55 10.377 8.684 -5.747 1.00 0.00 H new ATOM 0 HG3 PRO A 55 11.048 9.118 -4.188 1.00 0.00 H new ATOM 0 HD2 PRO A 55 11.980 6.982 -5.597 1.00 0.00 H new ATOM 0 HD3 PRO A 55 11.979 6.993 -3.844 1.00 0.00 H new ATOM 765 N SER A 56 7.268 5.410 -5.777 1.00 0.00 N ATOM 766 CA SER A 56 6.366 5.222 -6.907 1.00 0.00 C ATOM 767 C SER A 56 4.964 4.857 -6.429 1.00 0.00 C ATOM 768 O SER A 56 4.783 4.154 -5.434 1.00 0.00 O ATOM 769 CB SER A 56 6.900 4.132 -7.838 1.00 0.00 C ATOM 770 OG SER A 56 6.535 4.385 -9.183 1.00 0.00 O ATOM 0 H SER A 56 7.224 4.671 -5.075 1.00 0.00 H new ATOM 0 HA SER A 56 6.310 6.162 -7.455 1.00 0.00 H new ATOM 0 HB2 SER A 56 7.986 4.080 -7.756 1.00 0.00 H new ATOM 0 HB3 SER A 56 6.510 3.162 -7.529 1.00 0.00 H new ATOM 0 HG SER A 56 6.890 3.675 -9.757 1.00 0.00 H new ATOM 776 N PRO A 57 3.946 5.345 -7.153 1.00 0.00 N ATOM 777 CA PRO A 57 2.542 5.084 -6.823 1.00 0.00 C ATOM 778 C PRO A 57 2.150 3.631 -7.070 1.00 0.00 C ATOM 779 O PRO A 57 0.988 3.255 -6.909 1.00 0.00 O ATOM 780 CB PRO A 57 1.776 6.012 -7.768 1.00 0.00 C ATOM 781 CG PRO A 57 2.697 6.222 -8.921 1.00 0.00 C ATOM 782 CD PRO A 57 4.088 6.190 -8.351 1.00 0.00 C ATOM 0 HA PRO A 57 2.332 5.261 -5.768 1.00 0.00 H new ATOM 0 HB2 PRO A 57 0.836 5.563 -8.089 1.00 0.00 H new ATOM 0 HB3 PRO A 57 1.529 6.956 -7.282 1.00 0.00 H new ATOM 0 HG2 PRO A 57 2.565 5.444 -9.673 1.00 0.00 H new ATOM 0 HG3 PRO A 57 2.498 7.175 -9.411 1.00 0.00 H new ATOM 0 HD2 PRO A 57 4.802 5.768 -9.058 1.00 0.00 H new ATOM 0 HD3 PRO A 57 4.442 7.189 -8.098 1.00 0.00 H new ATOM 790 N VAL A 58 3.125 2.817 -7.460 1.00 0.00 N ATOM 791 CA VAL A 58 2.882 1.405 -7.728 1.00 0.00 C ATOM 792 C VAL A 58 4.009 0.539 -7.177 1.00 0.00 C ATOM 793 O VAL A 58 5.156 0.638 -7.616 1.00 0.00 O ATOM 794 CB VAL A 58 2.734 1.136 -9.237 1.00 0.00 C ATOM 795 CG1 VAL A 58 2.474 -0.340 -9.494 1.00 0.00 C ATOM 796 CG2 VAL A 58 1.622 1.993 -9.824 1.00 0.00 C ATOM 0 H VAL A 58 4.092 3.112 -7.598 1.00 0.00 H new ATOM 0 HA VAL A 58 1.949 1.145 -7.228 1.00 0.00 H new ATOM 0 HB VAL A 58 3.668 1.406 -9.730 1.00 0.00 H new ATOM 0 HG11 VAL A 58 2.372 -0.510 -10.566 1.00 0.00 H new ATOM 0 HG12 VAL A 58 3.308 -0.928 -9.111 1.00 0.00 H new ATOM 0 HG13 VAL A 58 1.555 -0.641 -8.990 1.00 0.00 H new ATOM 0 HG21 VAL A 58 1.531 1.790 -10.891 1.00 0.00 H new ATOM 0 HG22 VAL A 58 0.680 1.757 -9.328 1.00 0.00 H new ATOM 0 HG23 VAL A 58 1.857 3.047 -9.674 1.00 0.00 H new ATOM 806 N LEU A 59 3.677 -0.312 -6.212 1.00 0.00 N ATOM 807 CA LEU A 59 4.661 -1.197 -5.599 1.00 0.00 C ATOM 808 C LEU A 59 4.314 -2.660 -5.858 1.00 0.00 C ATOM 809 O LEU A 59 3.157 -3.064 -5.734 1.00 0.00 O ATOM 810 CB LEU A 59 4.742 -0.939 -4.094 1.00 0.00 C ATOM 811 CG LEU A 59 5.117 -2.141 -3.226 1.00 0.00 C ATOM 812 CD1 LEU A 59 6.570 -2.528 -3.448 1.00 0.00 C ATOM 813 CD2 LEU A 59 4.862 -1.837 -1.757 1.00 0.00 C ATOM 0 H LEU A 59 2.733 -0.408 -5.837 1.00 0.00 H new ATOM 0 HA LEU A 59 5.631 -0.987 -6.049 1.00 0.00 H new ATOM 0 HB2 LEU A 59 5.472 -0.149 -3.920 1.00 0.00 H new ATOM 0 HB3 LEU A 59 3.777 -0.561 -3.758 1.00 0.00 H new ATOM 0 HG LEU A 59 4.490 -2.984 -3.516 1.00 0.00 H new ATOM 0 HD11 LEU A 59 6.818 -3.385 -2.822 1.00 0.00 H new ATOM 0 HD12 LEU A 59 6.721 -2.788 -4.496 1.00 0.00 H new ATOM 0 HD13 LEU A 59 7.214 -1.689 -3.186 1.00 0.00 H new ATOM 0 HD21 LEU A 59 5.134 -2.703 -1.154 1.00 0.00 H new ATOM 0 HD22 LEU A 59 5.463 -0.980 -1.453 1.00 0.00 H new ATOM 0 HD23 LEU A 59 3.806 -1.610 -1.610 1.00 0.00 H new ATOM 825 N ILE A 60 5.322 -3.448 -6.216 1.00 0.00 N ATOM 826 CA ILE A 60 5.123 -4.866 -6.488 1.00 0.00 C ATOM 827 C ILE A 60 6.052 -5.725 -5.636 1.00 0.00 C ATOM 828 O ILE A 60 7.274 -5.658 -5.771 1.00 0.00 O ATOM 829 CB ILE A 60 5.359 -5.192 -7.974 1.00 0.00 C ATOM 830 CG1 ILE A 60 4.285 -4.533 -8.841 1.00 0.00 C ATOM 831 CG2 ILE A 60 5.372 -6.698 -8.191 1.00 0.00 C ATOM 832 CD1 ILE A 60 4.771 -4.154 -10.223 1.00 0.00 C ATOM 0 H ILE A 60 6.285 -3.129 -6.324 1.00 0.00 H new ATOM 0 HA ILE A 60 4.088 -5.094 -6.235 1.00 0.00 H new ATOM 0 HB ILE A 60 6.330 -4.794 -8.267 1.00 0.00 H new ATOM 0 HG12 ILE A 60 3.439 -5.213 -8.936 1.00 0.00 H new ATOM 0 HG13 ILE A 60 3.920 -3.639 -8.335 1.00 0.00 H new ATOM 0 HG21 ILE A 60 5.540 -6.912 -9.247 1.00 0.00 H new ATOM 0 HG22 ILE A 60 6.171 -7.144 -7.599 1.00 0.00 H new ATOM 0 HG23 ILE A 60 4.414 -7.118 -7.883 1.00 0.00 H new ATOM 0 HD11 ILE A 60 3.957 -3.692 -10.781 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.598 -3.449 -10.137 1.00 0.00 H new ATOM 0 HD13 ILE A 60 5.109 -5.048 -10.747 1.00 0.00 H new ATOM 844 N LEU A 61 5.464 -6.532 -4.761 1.00 0.00 N ATOM 845 CA LEU A 61 6.238 -7.407 -3.887 1.00 0.00 C ATOM 846 C LEU A 61 6.067 -8.868 -4.290 1.00 0.00 C ATOM 847 O LEU A 61 5.344 -9.633 -3.652 1.00 0.00 O ATOM 848 CB LEU A 61 5.811 -7.215 -2.431 1.00 0.00 C ATOM 849 CG LEU A 61 6.914 -7.365 -1.383 1.00 0.00 C ATOM 850 CD1 LEU A 61 6.651 -6.450 -0.197 1.00 0.00 C ATOM 851 CD2 LEU A 61 7.024 -8.813 -0.928 1.00 0.00 C ATOM 0 H LEU A 61 4.454 -6.599 -4.637 1.00 0.00 H new ATOM 0 HA LEU A 61 7.290 -7.141 -3.988 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.374 -6.222 -2.330 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.024 -7.934 -2.206 1.00 0.00 H new ATOM 0 HG LEU A 61 7.862 -7.075 -1.836 1.00 0.00 H new ATOM 0 HD11 LEU A 61 7.446 -6.570 0.539 1.00 0.00 H new ATOM 0 HD12 LEU A 61 6.624 -5.414 -0.536 1.00 0.00 H new ATOM 0 HD13 LEU A 61 5.694 -6.709 0.257 1.00 0.00 H new ATOM 0 HD21 LEU A 61 7.814 -8.901 -0.182 1.00 0.00 H new ATOM 0 HD22 LEU A 61 6.077 -9.130 -0.492 1.00 0.00 H new ATOM 0 HD23 LEU A 61 7.260 -9.446 -1.783 1.00 0.00 H new ATOM 863 N PRO A 62 6.750 -9.268 -5.374 1.00 0.00 N ATOM 864 CA PRO A 62 6.693 -10.640 -5.884 1.00 0.00 C ATOM 865 C PRO A 62 7.388 -11.633 -4.959 1.00 0.00 C ATOM 866 O PRO A 62 8.305 -11.271 -4.223 1.00 0.00 O ATOM 867 CB PRO A 62 7.428 -10.552 -7.224 1.00 0.00 C ATOM 868 CG PRO A 62 8.345 -9.387 -7.076 1.00 0.00 C ATOM 869 CD PRO A 62 7.632 -8.410 -6.183 1.00 0.00 C ATOM 0 HA PRO A 62 5.668 -11.001 -5.968 1.00 0.00 H new ATOM 0 HB2 PRO A 62 7.981 -11.468 -7.433 1.00 0.00 H new ATOM 0 HB3 PRO A 62 6.731 -10.405 -8.049 1.00 0.00 H new ATOM 0 HG2 PRO A 62 9.296 -9.692 -6.640 1.00 0.00 H new ATOM 0 HG3 PRO A 62 8.567 -8.940 -8.045 1.00 0.00 H new ATOM 0 HD2 PRO A 62 8.331 -7.851 -5.560 1.00 0.00 H new ATOM 0 HD3 PRO A 62 7.064 -7.680 -6.759 1.00 0.00 H new ATOM 877 N GLU A 63 6.946 -12.886 -5.002 1.00 0.00 N ATOM 878 CA GLU A 63 7.527 -13.930 -4.167 1.00 0.00 C ATOM 879 C GLU A 63 7.300 -13.632 -2.687 1.00 0.00 C ATOM 880 O GLU A 63 8.247 -13.584 -1.901 1.00 0.00 O ATOM 881 CB GLU A 63 9.025 -14.064 -4.448 1.00 0.00 C ATOM 882 CG GLU A 63 9.350 -15.049 -5.558 1.00 0.00 C ATOM 883 CD GLU A 63 10.825 -15.399 -5.614 1.00 0.00 C ATOM 884 OE1 GLU A 63 11.348 -15.926 -4.611 1.00 0.00 O ATOM 885 OE2 GLU A 63 11.454 -15.146 -6.663 1.00 0.00 O ATOM 0 H GLU A 63 6.188 -13.202 -5.606 1.00 0.00 H new ATOM 0 HA GLU A 63 7.034 -14.871 -4.410 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.425 -13.085 -4.713 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.531 -14.378 -3.535 1.00 0.00 H new ATOM 0 HG2 GLU A 63 8.770 -15.960 -5.412 1.00 0.00 H new ATOM 0 HG3 GLU A 63 9.044 -14.626 -6.515 1.00 0.00 H new ATOM 892 N ILE A 64 6.040 -13.432 -2.316 1.00 0.00 N ATOM 893 CA ILE A 64 5.689 -13.139 -0.932 1.00 0.00 C ATOM 894 C ILE A 64 5.646 -14.412 -0.095 1.00 0.00 C ATOM 895 O ILE A 64 5.218 -15.464 -0.568 1.00 0.00 O ATOM 896 CB ILE A 64 4.327 -12.427 -0.836 1.00 0.00 C ATOM 897 CG1 ILE A 64 4.510 -10.911 -0.935 1.00 0.00 C ATOM 898 CG2 ILE A 64 3.627 -12.797 0.464 1.00 0.00 C ATOM 899 CD1 ILE A 64 3.218 -10.160 -1.166 1.00 0.00 C ATOM 0 H ILE A 64 5.245 -13.468 -2.954 1.00 0.00 H new ATOM 0 HA ILE A 64 6.463 -12.478 -0.543 1.00 0.00 H new ATOM 0 HB ILE A 64 3.704 -12.754 -1.669 1.00 0.00 H new ATOM 0 HG12 ILE A 64 4.972 -10.548 -0.017 1.00 0.00 H new ATOM 0 HG13 ILE A 64 5.200 -10.689 -1.749 1.00 0.00 H new ATOM 0 HG21 ILE A 64 2.666 -12.286 0.518 1.00 0.00 H new ATOM 0 HG22 ILE A 64 3.468 -13.875 0.497 1.00 0.00 H new ATOM 0 HG23 ILE A 64 4.246 -12.495 1.309 1.00 0.00 H new ATOM 0 HD11 ILE A 64 3.424 -9.091 -1.226 1.00 0.00 H new ATOM 0 HD12 ILE A 64 2.764 -10.495 -2.099 1.00 0.00 H new ATOM 0 HD13 ILE A 64 2.533 -10.352 -0.340 1.00 0.00 H new ATOM 911 N GLY A 65 6.090 -14.309 1.154 1.00 0.00 N ATOM 912 CA GLY A 65 6.091 -15.459 2.039 1.00 0.00 C ATOM 913 C GLY A 65 5.611 -15.117 3.435 1.00 0.00 C ATOM 914 O GLY A 65 4.945 -14.105 3.655 1.00 0.00 O ATOM 0 H GLY A 65 6.449 -13.449 1.569 1.00 0.00 H new ATOM 0 HA2 GLY A 65 5.453 -16.237 1.619 1.00 0.00 H new ATOM 0 HA3 GLY A 65 7.099 -15.869 2.095 1.00 0.00 H new ATOM 918 N PRO A 66 5.951 -15.975 4.409 1.00 0.00 N ATOM 919 CA PRO A 66 5.559 -15.780 5.808 1.00 0.00 C ATOM 920 C PRO A 66 6.285 -14.606 6.455 1.00 0.00 C ATOM 921 O PRO A 66 5.703 -13.866 7.247 1.00 0.00 O ATOM 922 CB PRO A 66 5.967 -17.095 6.477 1.00 0.00 C ATOM 923 CG PRO A 66 7.065 -17.630 5.624 1.00 0.00 C ATOM 924 CD PRO A 66 6.744 -17.201 4.219 1.00 0.00 C ATOM 0 HA PRO A 66 4.499 -15.547 5.906 1.00 0.00 H new ATOM 0 HB2 PRO A 66 6.305 -16.930 7.500 1.00 0.00 H new ATOM 0 HB3 PRO A 66 5.129 -17.791 6.526 1.00 0.00 H new ATOM 0 HG2 PRO A 66 8.032 -17.238 5.941 1.00 0.00 H new ATOM 0 HG3 PRO A 66 7.122 -18.716 5.697 1.00 0.00 H new ATOM 0 HD2 PRO A 66 7.648 -17.009 3.641 1.00 0.00 H new ATOM 0 HD3 PRO A 66 6.180 -17.965 3.684 1.00 0.00 H new ATOM 932 N GLN A 67 7.559 -14.442 6.112 1.00 0.00 N ATOM 933 CA GLN A 67 8.364 -13.357 6.661 1.00 0.00 C ATOM 934 C GLN A 67 7.939 -12.014 6.075 1.00 0.00 C ATOM 935 O GLN A 67 8.281 -10.958 6.607 1.00 0.00 O ATOM 936 CB GLN A 67 9.847 -13.602 6.381 1.00 0.00 C ATOM 937 CG GLN A 67 10.182 -13.685 4.900 1.00 0.00 C ATOM 938 CD GLN A 67 9.965 -15.072 4.329 1.00 0.00 C ATOM 939 OE1 GLN A 67 9.170 -15.260 3.408 1.00 0.00 O ATOM 940 NE2 GLN A 67 10.674 -16.054 4.874 1.00 0.00 N ATOM 0 H GLN A 67 8.055 -15.046 5.457 1.00 0.00 H new ATOM 0 HA GLN A 67 8.205 -13.330 7.739 1.00 0.00 H new ATOM 0 HB2 GLN A 67 10.431 -12.800 6.832 1.00 0.00 H new ATOM 0 HB3 GLN A 67 10.151 -14.529 6.866 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.568 -12.971 4.352 1.00 0.00 H new ATOM 0 HG3 GLN A 67 11.221 -13.393 4.750 1.00 0.00 H new ATOM 0 HE21 GLN A 67 11.322 -15.853 5.636 1.00 0.00 H new ATOM 0 HE22 GLN A 67 10.571 -17.009 4.531 1.00 0.00 H new ATOM 949 N ASP A 68 7.193 -12.063 4.977 1.00 0.00 N ATOM 950 CA ASP A 68 6.721 -10.850 4.319 1.00 0.00 C ATOM 951 C ASP A 68 5.439 -10.341 4.972 1.00 0.00 C ATOM 952 O ASP A 68 5.189 -9.137 5.014 1.00 0.00 O ATOM 953 CB ASP A 68 6.481 -11.111 2.831 1.00 0.00 C ATOM 954 CG ASP A 68 7.761 -11.441 2.088 1.00 0.00 C ATOM 955 OD1 ASP A 68 8.422 -12.435 2.456 1.00 0.00 O ATOM 956 OD2 ASP A 68 8.101 -10.705 1.138 1.00 0.00 O ATOM 0 H ASP A 68 6.902 -12.929 4.524 1.00 0.00 H new ATOM 0 HA ASP A 68 7.491 -10.086 4.426 1.00 0.00 H new ATOM 0 HB2 ASP A 68 5.776 -11.935 2.719 1.00 0.00 H new ATOM 0 HB3 ASP A 68 6.019 -10.232 2.381 1.00 0.00 H new ATOM 961 N GLN A 69 4.632 -11.267 5.479 1.00 0.00 N ATOM 962 CA GLN A 69 3.375 -10.912 6.128 1.00 0.00 C ATOM 963 C GLN A 69 3.581 -9.783 7.132 1.00 0.00 C ATOM 964 O GLN A 69 4.274 -9.950 8.135 1.00 0.00 O ATOM 965 CB GLN A 69 2.776 -12.132 6.829 1.00 0.00 C ATOM 966 CG GLN A 69 2.157 -13.140 5.874 1.00 0.00 C ATOM 967 CD GLN A 69 1.677 -14.393 6.579 1.00 0.00 C ATOM 968 OE1 GLN A 69 0.545 -14.836 6.382 1.00 0.00 O ATOM 969 NE2 GLN A 69 2.538 -14.974 7.407 1.00 0.00 N ATOM 0 H GLN A 69 4.826 -12.268 5.453 1.00 0.00 H new ATOM 0 HA GLN A 69 2.683 -10.568 5.360 1.00 0.00 H new ATOM 0 HB2 GLN A 69 3.555 -12.626 7.410 1.00 0.00 H new ATOM 0 HB3 GLN A 69 2.015 -11.798 7.535 1.00 0.00 H new ATOM 0 HG2 GLN A 69 1.318 -12.676 5.355 1.00 0.00 H new ATOM 0 HG3 GLN A 69 2.890 -13.413 5.115 1.00 0.00 H new ATOM 0 HE21 GLN A 69 3.466 -14.573 7.541 1.00 0.00 H new ATOM 0 HE22 GLN A 69 2.271 -15.821 7.909 1.00 0.00 H new ATOM 978 N GLY A 70 2.975 -8.633 6.855 1.00 0.00 N ATOM 979 CA GLY A 70 3.105 -7.493 7.744 1.00 0.00 C ATOM 980 C GLY A 70 2.227 -6.330 7.328 1.00 0.00 C ATOM 981 O GLY A 70 1.280 -6.500 6.559 1.00 0.00 O ATOM 0 H GLY A 70 2.396 -8.470 6.031 1.00 0.00 H new ATOM 0 HA2 GLY A 70 2.845 -7.796 8.758 1.00 0.00 H new ATOM 0 HA3 GLY A 70 4.146 -7.169 7.765 1.00 0.00 H new ATOM 985 N THR A 71 2.539 -5.142 7.837 1.00 0.00 N ATOM 986 CA THR A 71 1.770 -3.947 7.516 1.00 0.00 C ATOM 987 C THR A 71 2.451 -3.132 6.423 1.00 0.00 C ATOM 988 O THR A 71 3.668 -2.945 6.441 1.00 0.00 O ATOM 989 CB THR A 71 1.573 -3.055 8.757 1.00 0.00 C ATOM 990 OG1 THR A 71 2.785 -3.002 9.519 1.00 0.00 O ATOM 991 CG2 THR A 71 0.443 -3.583 9.629 1.00 0.00 C ATOM 0 H THR A 71 3.320 -4.982 8.474 1.00 0.00 H new ATOM 0 HA THR A 71 0.796 -4.284 7.161 1.00 0.00 H new ATOM 0 HB THR A 71 1.312 -2.052 8.419 1.00 0.00 H new ATOM 0 HG1 THR A 71 2.652 -2.432 10.305 1.00 0.00 H new ATOM 0 HG21 THR A 71 0.323 -2.937 10.499 1.00 0.00 H new ATOM 0 HG22 THR A 71 -0.484 -3.596 9.055 1.00 0.00 H new ATOM 0 HG23 THR A 71 0.680 -4.595 9.958 1.00 0.00 H new ATOM 999 N TYR A 72 1.659 -2.649 5.471 1.00 0.00 N ATOM 1000 CA TYR A 72 2.186 -1.856 4.368 1.00 0.00 C ATOM 1001 C TYR A 72 1.297 -0.647 4.093 1.00 0.00 C ATOM 1002 O TYR A 72 0.122 -0.791 3.755 1.00 0.00 O ATOM 1003 CB TYR A 72 2.305 -2.713 3.107 1.00 0.00 C ATOM 1004 CG TYR A 72 3.454 -3.695 3.149 1.00 0.00 C ATOM 1005 CD1 TYR A 72 3.393 -4.833 3.944 1.00 0.00 C ATOM 1006 CD2 TYR A 72 4.601 -3.486 2.392 1.00 0.00 C ATOM 1007 CE1 TYR A 72 4.440 -5.733 3.986 1.00 0.00 C ATOM 1008 CE2 TYR A 72 5.652 -4.381 2.427 1.00 0.00 C ATOM 1009 CZ TYR A 72 5.568 -5.503 3.225 1.00 0.00 C ATOM 1010 OH TYR A 72 6.612 -6.397 3.263 1.00 0.00 O ATOM 0 H TYR A 72 0.650 -2.793 5.442 1.00 0.00 H new ATOM 0 HA TYR A 72 3.176 -1.499 4.651 1.00 0.00 H new ATOM 0 HB2 TYR A 72 1.374 -3.261 2.961 1.00 0.00 H new ATOM 0 HB3 TYR A 72 2.428 -2.059 2.244 1.00 0.00 H new ATOM 0 HD1 TYR A 72 2.511 -5.017 4.540 1.00 0.00 H new ATOM 0 HD2 TYR A 72 4.671 -2.609 1.766 1.00 0.00 H new ATOM 0 HE1 TYR A 72 4.376 -6.612 4.611 1.00 0.00 H new ATOM 0 HE2 TYR A 72 6.536 -4.203 1.832 1.00 0.00 H new ATOM 0 HH TYR A 72 7.328 -6.089 2.670 1.00 0.00 H new ATOM 1020 N SER A 73 1.867 0.545 4.239 1.00 0.00 N ATOM 1021 CA SER A 73 1.127 1.780 4.009 1.00 0.00 C ATOM 1022 C SER A 73 1.898 2.710 3.078 1.00 0.00 C ATOM 1023 O SER A 73 3.129 2.752 3.101 1.00 0.00 O ATOM 1024 CB SER A 73 0.848 2.486 5.337 1.00 0.00 C ATOM 1025 OG SER A 73 0.428 3.823 5.126 1.00 0.00 O ATOM 0 H SER A 73 2.839 0.681 4.516 1.00 0.00 H new ATOM 0 HA SER A 73 0.179 1.524 3.535 1.00 0.00 H new ATOM 0 HB2 SER A 73 0.079 1.943 5.887 1.00 0.00 H new ATOM 0 HB3 SER A 73 1.747 2.477 5.953 1.00 0.00 H new ATOM 0 HG SER A 73 -0.201 4.084 5.831 1.00 0.00 H new ATOM 1031 N CYS A 74 1.165 3.456 2.258 1.00 0.00 N ATOM 1032 CA CYS A 74 1.778 4.387 1.317 1.00 0.00 C ATOM 1033 C CYS A 74 1.826 5.796 1.899 1.00 0.00 C ATOM 1034 O CYS A 74 0.790 6.395 2.191 1.00 0.00 O ATOM 1035 CB CYS A 74 1.003 4.394 -0.002 1.00 0.00 C ATOM 1036 SG CYS A 74 -0.803 4.525 0.196 1.00 0.00 S ATOM 0 H CYS A 74 0.146 3.434 2.226 1.00 0.00 H new ATOM 0 HA CYS A 74 2.799 4.056 1.129 1.00 0.00 H new ATOM 0 HB2 CYS A 74 1.352 5.227 -0.612 1.00 0.00 H new ATOM 0 HB3 CYS A 74 1.232 3.480 -0.550 1.00 0.00 H new ATOM 1041 N VAL A 75 3.036 6.321 2.066 1.00 0.00 N ATOM 1042 CA VAL A 75 3.220 7.660 2.612 1.00 0.00 C ATOM 1043 C VAL A 75 3.211 8.710 1.506 1.00 0.00 C ATOM 1044 O VAL A 75 4.250 9.024 0.926 1.00 0.00 O ATOM 1045 CB VAL A 75 4.539 7.770 3.398 1.00 0.00 C ATOM 1046 CG1 VAL A 75 4.766 9.199 3.866 1.00 0.00 C ATOM 1047 CG2 VAL A 75 4.538 6.808 4.577 1.00 0.00 C ATOM 0 H VAL A 75 3.904 5.839 1.831 1.00 0.00 H new ATOM 0 HA VAL A 75 2.386 7.842 3.290 1.00 0.00 H new ATOM 0 HB VAL A 75 5.360 7.496 2.735 1.00 0.00 H new ATOM 0 HG11 VAL A 75 5.703 9.256 4.420 1.00 0.00 H new ATOM 0 HG12 VAL A 75 4.814 9.862 3.002 1.00 0.00 H new ATOM 0 HG13 VAL A 75 3.944 9.505 4.513 1.00 0.00 H new ATOM 0 HG21 VAL A 75 5.478 6.899 5.122 1.00 0.00 H new ATOM 0 HG22 VAL A 75 3.709 7.048 5.242 1.00 0.00 H new ATOM 0 HG23 VAL A 75 4.427 5.787 4.213 1.00 0.00 H new ATOM 1057 N ALA A 76 2.031 9.251 1.220 1.00 0.00 N ATOM 1058 CA ALA A 76 1.887 10.268 0.186 1.00 0.00 C ATOM 1059 C ALA A 76 1.893 11.668 0.789 1.00 0.00 C ATOM 1060 O ALA A 76 1.362 11.890 1.878 1.00 0.00 O ATOM 1061 CB ALA A 76 0.609 10.037 -0.607 1.00 0.00 C ATOM 0 H ALA A 76 1.161 9.002 1.690 1.00 0.00 H new ATOM 0 HA ALA A 76 2.739 10.188 -0.489 1.00 0.00 H new ATOM 0 HB1 ALA A 76 0.514 10.804 -1.376 1.00 0.00 H new ATOM 0 HB2 ALA A 76 0.645 9.054 -1.077 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -0.249 10.087 0.063 1.00 0.00 H new ATOM 1177 N GLU A 85 0.285 9.774 5.416 1.00 0.00 N ATOM 1178 CA GLU A 85 0.368 8.325 5.557 1.00 0.00 C ATOM 1179 C GLU A 85 -1.022 7.697 5.554 1.00 0.00 C ATOM 1180 O GLU A 85 -1.864 8.021 6.391 1.00 0.00 O ATOM 1181 CB GLU A 85 1.102 7.958 6.849 1.00 0.00 C ATOM 1182 CG GLU A 85 1.670 6.548 6.847 1.00 0.00 C ATOM 1183 CD GLU A 85 2.485 6.246 8.089 1.00 0.00 C ATOM 1184 OE1 GLU A 85 1.883 6.100 9.173 1.00 0.00 O ATOM 1185 OE2 GLU A 85 3.726 6.157 7.978 1.00 0.00 O ATOM 0 HA GLU A 85 0.926 7.934 4.706 1.00 0.00 H new ATOM 0 HB2 GLU A 85 1.914 8.667 7.010 1.00 0.00 H new ATOM 0 HB3 GLU A 85 0.416 8.063 7.689 1.00 0.00 H new ATOM 0 HG2 GLU A 85 0.853 5.831 6.770 1.00 0.00 H new ATOM 0 HG3 GLU A 85 2.296 6.414 5.965 1.00 0.00 H new ATOM 1192 N SER A 86 -1.256 6.796 4.605 1.00 0.00 N ATOM 1193 CA SER A 86 -2.545 6.125 4.488 1.00 0.00 C ATOM 1194 C SER A 86 -2.682 5.025 5.537 1.00 0.00 C ATOM 1195 O SER A 86 -1.731 4.714 6.253 1.00 0.00 O ATOM 1196 CB SER A 86 -2.712 5.533 3.087 1.00 0.00 C ATOM 1197 OG SER A 86 -2.336 6.468 2.091 1.00 0.00 O ATOM 0 H SER A 86 -0.569 6.514 3.906 1.00 0.00 H new ATOM 0 HA SER A 86 -3.328 6.865 4.657 1.00 0.00 H new ATOM 0 HB2 SER A 86 -2.104 4.633 2.994 1.00 0.00 H new ATOM 0 HB3 SER A 86 -3.749 5.234 2.936 1.00 0.00 H new ATOM 0 HG SER A 86 -1.880 6.001 1.360 1.00 0.00 H new ATOM 1203 N ARG A 87 -3.873 4.441 5.620 1.00 0.00 N ATOM 1204 CA ARG A 87 -4.136 3.377 6.581 1.00 0.00 C ATOM 1205 C ARG A 87 -3.067 2.292 6.498 1.00 0.00 C ATOM 1206 O ARG A 87 -2.171 2.353 5.656 1.00 0.00 O ATOM 1207 CB ARG A 87 -5.517 2.767 6.334 1.00 0.00 C ATOM 1208 CG ARG A 87 -6.666 3.708 6.658 1.00 0.00 C ATOM 1209 CD ARG A 87 -8.008 2.999 6.571 1.00 0.00 C ATOM 1210 NE ARG A 87 -8.330 2.282 7.801 1.00 0.00 N ATOM 1211 CZ ARG A 87 -8.627 2.885 8.947 1.00 0.00 C ATOM 1212 NH1 ARG A 87 -8.644 4.208 9.019 1.00 0.00 N ATOM 1213 NH2 ARG A 87 -8.909 2.163 10.024 1.00 0.00 N ATOM 0 H ARG A 87 -4.671 4.687 5.034 1.00 0.00 H new ATOM 0 HA ARG A 87 -4.111 3.811 7.581 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -5.590 2.465 5.289 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -5.618 1.863 6.935 1.00 0.00 H new ATOM 0 HG2 ARG A 87 -6.533 4.115 7.660 1.00 0.00 H new ATOM 0 HG3 ARG A 87 -6.653 4.551 5.967 1.00 0.00 H new ATOM 0 HD2 ARG A 87 -8.790 3.729 6.362 1.00 0.00 H new ATOM 0 HD3 ARG A 87 -7.994 2.298 5.736 1.00 0.00 H new ATOM 0 HE ARG A 87 -8.327 1.262 7.780 1.00 0.00 H new ATOM 0 HH11 ARG A 87 -8.429 4.767 8.193 1.00 0.00 H new ATOM 0 HH12 ARG A 87 -8.872 4.668 9.900 1.00 0.00 H new ATOM 0 HH21 ARG A 87 -8.898 1.144 9.972 1.00 0.00 H new ATOM 0 HH22 ARG A 87 -9.137 2.627 10.903 1.00 0.00 H new ATOM 1227 N ALA A 88 -3.167 1.300 7.376 1.00 0.00 N ATOM 1228 CA ALA A 88 -2.210 0.201 7.401 1.00 0.00 C ATOM 1229 C ALA A 88 -2.796 -1.052 6.759 1.00 0.00 C ATOM 1230 O ALA A 88 -3.860 -1.527 7.158 1.00 0.00 O ATOM 1231 CB ALA A 88 -1.776 -0.089 8.830 1.00 0.00 C ATOM 0 H ALA A 88 -3.902 1.235 8.080 1.00 0.00 H new ATOM 0 HA ALA A 88 -1.336 0.500 6.822 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -1.061 -0.912 8.833 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -1.309 0.799 9.256 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -2.647 -0.362 9.426 1.00 0.00 H new ATOM 1237 N VAL A 89 -2.096 -1.584 5.762 1.00 0.00 N ATOM 1238 CA VAL A 89 -2.547 -2.782 5.065 1.00 0.00 C ATOM 1239 C VAL A 89 -1.827 -4.022 5.582 1.00 0.00 C ATOM 1240 O VAL A 89 -0.617 -4.168 5.407 1.00 0.00 O ATOM 1241 CB VAL A 89 -2.322 -2.667 3.546 1.00 0.00 C ATOM 1242 CG1 VAL A 89 -2.826 -3.913 2.835 1.00 0.00 C ATOM 1243 CG2 VAL A 89 -3.001 -1.420 3.000 1.00 0.00 C ATOM 0 H VAL A 89 -1.214 -1.204 5.419 1.00 0.00 H new ATOM 0 HA VAL A 89 -3.615 -2.878 5.260 1.00 0.00 H new ATOM 0 HB VAL A 89 -1.251 -2.581 3.361 1.00 0.00 H new ATOM 0 HG11 VAL A 89 -2.658 -3.813 1.763 1.00 0.00 H new ATOM 0 HG12 VAL A 89 -2.289 -4.786 3.206 1.00 0.00 H new ATOM 0 HG13 VAL A 89 -3.892 -4.035 3.026 1.00 0.00 H new ATOM 0 HG21 VAL A 89 -2.832 -1.355 1.925 1.00 0.00 H new ATOM 0 HG22 VAL A 89 -4.072 -1.473 3.196 1.00 0.00 H new ATOM 0 HG23 VAL A 89 -2.587 -0.537 3.487 1.00 0.00 H new ATOM 1253 N SER A 90 -2.579 -4.914 6.219 1.00 0.00 N ATOM 1254 CA SER A 90 -2.011 -6.142 6.765 1.00 0.00 C ATOM 1255 C SER A 90 -1.997 -7.248 5.714 1.00 0.00 C ATOM 1256 O SER A 90 -3.022 -7.875 5.444 1.00 0.00 O ATOM 1257 CB SER A 90 -2.808 -6.596 7.990 1.00 0.00 C ATOM 1258 OG SER A 90 -2.320 -5.984 9.171 1.00 0.00 O ATOM 0 H SER A 90 -3.582 -4.810 6.370 1.00 0.00 H new ATOM 0 HA SER A 90 -0.983 -5.937 7.065 1.00 0.00 H new ATOM 0 HB2 SER A 90 -3.861 -6.347 7.856 1.00 0.00 H new ATOM 0 HB3 SER A 90 -2.747 -7.680 8.086 1.00 0.00 H new ATOM 0 HG SER A 90 -2.847 -6.289 9.939 1.00 0.00 H new ATOM 1264 N ILE A 91 -0.829 -7.482 5.126 1.00 0.00 N ATOM 1265 CA ILE A 91 -0.680 -8.512 4.106 1.00 0.00 C ATOM 1266 C ILE A 91 -0.541 -9.894 4.737 1.00 0.00 C ATOM 1267 O ILE A 91 0.474 -10.204 5.359 1.00 0.00 O ATOM 1268 CB ILE A 91 0.543 -8.244 3.209 1.00 0.00 C ATOM 1269 CG1 ILE A 91 0.340 -6.959 2.404 1.00 0.00 C ATOM 1270 CG2 ILE A 91 0.787 -9.424 2.281 1.00 0.00 C ATOM 1271 CD1 ILE A 91 -1.064 -6.800 1.863 1.00 0.00 C ATOM 0 H ILE A 91 0.028 -6.972 5.339 1.00 0.00 H new ATOM 0 HA ILE A 91 -1.582 -8.483 3.494 1.00 0.00 H new ATOM 0 HB ILE A 91 1.420 -8.118 3.843 1.00 0.00 H new ATOM 0 HG12 ILE A 91 0.576 -6.103 3.036 1.00 0.00 H new ATOM 0 HG13 ILE A 91 1.045 -6.946 1.573 1.00 0.00 H new ATOM 0 HG21 ILE A 91 1.654 -9.220 1.653 1.00 0.00 H new ATOM 0 HG22 ILE A 91 0.970 -10.321 2.873 1.00 0.00 H new ATOM 0 HG23 ILE A 91 -0.089 -9.578 1.651 1.00 0.00 H new ATOM 0 HD11 ILE A 91 -1.135 -5.867 1.303 1.00 0.00 H new ATOM 0 HD12 ILE A 91 -1.297 -7.637 1.205 1.00 0.00 H new ATOM 0 HD13 ILE A 91 -1.773 -6.781 2.691 1.00 0.00 H new ATOM 1283 N SER A 92 -1.568 -10.721 4.569 1.00 0.00 N ATOM 1284 CA SER A 92 -1.562 -12.069 5.124 1.00 0.00 C ATOM 1285 C SER A 92 -1.494 -13.113 4.013 1.00 0.00 C ATOM 1286 O SER A 92 -1.631 -12.789 2.833 1.00 0.00 O ATOM 1287 CB SER A 92 -2.810 -12.298 5.978 1.00 0.00 C ATOM 1288 OG SER A 92 -3.952 -12.511 5.166 1.00 0.00 O ATOM 0 H SER A 92 -2.415 -10.481 4.053 1.00 0.00 H new ATOM 0 HA SER A 92 -0.677 -12.173 5.752 1.00 0.00 H new ATOM 0 HB2 SER A 92 -2.656 -13.159 6.628 1.00 0.00 H new ATOM 0 HB3 SER A 92 -2.975 -11.436 6.624 1.00 0.00 H new ATOM 0 HG SER A 92 -4.736 -12.657 5.736 1.00 0.00 H new ATOM 1294 N ILE A 93 -1.281 -14.366 4.400 1.00 0.00 N ATOM 1295 CA ILE A 93 -1.196 -15.458 3.437 1.00 0.00 C ATOM 1296 C ILE A 93 -2.444 -16.333 3.487 1.00 0.00 C ATOM 1297 O ILE A 93 -2.946 -16.654 4.564 1.00 0.00 O ATOM 1298 CB ILE A 93 0.044 -16.336 3.691 1.00 0.00 C ATOM 1299 CG1 ILE A 93 1.311 -15.478 3.697 1.00 0.00 C ATOM 1300 CG2 ILE A 93 0.143 -17.429 2.637 1.00 0.00 C ATOM 1301 CD1 ILE A 93 2.503 -16.166 4.324 1.00 0.00 C ATOM 0 H ILE A 93 -1.164 -14.651 5.373 1.00 0.00 H new ATOM 0 HA ILE A 93 -1.114 -15.003 2.450 1.00 0.00 H new ATOM 0 HB ILE A 93 -0.057 -16.808 4.668 1.00 0.00 H new ATOM 0 HG12 ILE A 93 1.558 -15.202 2.672 1.00 0.00 H new ATOM 0 HG13 ILE A 93 1.111 -14.552 4.236 1.00 0.00 H new ATOM 0 HG21 ILE A 93 1.024 -18.041 2.829 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -0.749 -18.054 2.676 1.00 0.00 H new ATOM 0 HG23 ILE A 93 0.225 -16.976 1.649 1.00 0.00 H new ATOM 0 HD11 ILE A 93 3.365 -15.500 4.294 1.00 0.00 H new ATOM 0 HD12 ILE A 93 2.275 -16.417 5.360 1.00 0.00 H new ATOM 0 HD13 ILE A 93 2.729 -17.078 3.771 1.00 0.00 H new ATOM 1313 N ILE A 94 -2.937 -16.717 2.315 1.00 0.00 N ATOM 1314 CA ILE A 94 -4.124 -17.558 2.225 1.00 0.00 C ATOM 1315 C ILE A 94 -3.749 -19.035 2.163 1.00 0.00 C ATOM 1316 O ILE A 94 -2.812 -19.418 1.464 1.00 0.00 O ATOM 1317 CB ILE A 94 -4.973 -17.204 0.989 1.00 0.00 C ATOM 1318 CG1 ILE A 94 -5.264 -15.702 0.957 1.00 0.00 C ATOM 1319 CG2 ILE A 94 -6.269 -18.000 0.991 1.00 0.00 C ATOM 1320 CD1 ILE A 94 -5.777 -15.215 -0.380 1.00 0.00 C ATOM 0 H ILE A 94 -2.533 -16.459 1.415 1.00 0.00 H new ATOM 0 HA ILE A 94 -4.711 -17.372 3.125 1.00 0.00 H new ATOM 0 HB ILE A 94 -4.410 -17.466 0.093 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -5.999 -15.466 1.727 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -4.353 -15.158 1.208 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -6.858 -17.739 0.112 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -6.041 -19.066 0.972 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -6.838 -17.767 1.891 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -5.962 -14.142 -0.330 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -5.034 -15.420 -1.151 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -6.705 -15.732 -0.624 1.00 0.00 H new ATOM 1332 N GLU A 95 -4.488 -19.859 2.899 1.00 0.00 N ATOM 1333 CA GLU A 95 -4.232 -21.294 2.927 1.00 0.00 C ATOM 1334 C GLU A 95 -5.389 -22.065 2.299 1.00 0.00 C ATOM 1335 O GLU A 95 -6.561 -21.732 2.479 1.00 0.00 O ATOM 1336 CB GLU A 95 -4.011 -21.768 4.365 1.00 0.00 C ATOM 1337 CG GLU A 95 -2.560 -21.702 4.811 1.00 0.00 C ATOM 1338 CD GLU A 95 -2.365 -22.179 6.237 1.00 0.00 C ATOM 1339 OE1 GLU A 95 -3.123 -21.727 7.122 1.00 0.00 O ATOM 1340 OE2 GLU A 95 -1.457 -23.003 6.469 1.00 0.00 O ATOM 0 H GLU A 95 -5.268 -19.558 3.483 1.00 0.00 H new ATOM 0 HA GLU A 95 -3.330 -21.487 2.346 1.00 0.00 H new ATOM 0 HB2 GLU A 95 -4.617 -21.159 5.036 1.00 0.00 H new ATOM 0 HB3 GLU A 95 -4.365 -22.795 4.459 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -1.950 -22.310 4.142 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -2.203 -20.676 4.723 1.00 0.00 H new