USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 279 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.135) USER MOD Single : A 7 THR OG1 : rot 180:sc=-0.00759 USER MOD Single : A 9 TYR OH : rot 180:sc= -2.9 USER MOD Single : A 17 LYS NZ :NH3+ 159:sc= -0.0288 (180deg=-0.592) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -148:sc= -0.341 (180deg=-2.02!) USER MOD Single : A 26 THR OG1 : rot 79:sc= 1.22 USER MOD Single : A 37 GLN : amide:sc= -4.31! C(o=-4.3!,f=-11!) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -132:sc= -0.121 (180deg=-0.835) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 165:sc= 0 USER MOD Single : A 51 THR OG1 : rot -165:sc= -0.23 USER MOD Single : A 52 THR OG1 : rot -28:sc= 0.953 USER MOD ----------------------------------------------------------------- ATOM 34 N ILE A 3 -0.663 -24.857 9.219 1.00 0.00 N ATOM 35 CA ILE A 3 -1.612 -23.955 8.576 1.00 0.00 C ATOM 36 C ILE A 3 -1.279 -23.781 7.097 1.00 0.00 C ATOM 37 O ILE A 3 -0.159 -24.057 6.666 1.00 0.00 O ATOM 38 CB ILE A 3 -1.579 -22.596 9.279 1.00 0.00 C ATOM 39 CG1 ILE A 3 -2.060 -21.503 8.321 1.00 0.00 C ATOM 40 CG2 ILE A 3 -0.147 -22.287 9.719 1.00 0.00 C ATOM 41 CD1 ILE A 3 -2.185 -20.182 9.084 1.00 0.00 C ATOM 0 HA ILE A 3 -2.611 -24.385 8.653 1.00 0.00 H new ATOM 0 HB ILE A 3 -2.234 -22.627 10.149 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.359 -21.394 7.494 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -3.022 -21.779 7.889 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.121 -21.319 10.220 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.198 -23.060 10.405 1.00 0.00 H new ATOM 0 HG23 ILE A 3 0.504 -22.261 8.845 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.527 -19.401 8.405 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -2.903 -20.297 9.896 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.214 -19.906 9.495 1.00 0.00 H new ATOM 53 N LYS A 4 -2.259 -23.320 6.326 1.00 0.00 N ATOM 54 CA LYS A 4 -2.061 -23.109 4.895 1.00 0.00 C ATOM 55 C LYS A 4 -2.868 -21.907 4.418 1.00 0.00 C ATOM 56 O LYS A 4 -3.907 -21.579 4.990 1.00 0.00 O ATOM 57 CB LYS A 4 -2.489 -24.355 4.117 1.00 0.00 C ATOM 58 CG LYS A 4 -3.899 -24.769 4.547 1.00 0.00 C ATOM 59 CD LYS A 4 -4.486 -25.735 3.516 1.00 0.00 C ATOM 60 CE LYS A 4 -5.965 -25.974 3.824 1.00 0.00 C ATOM 61 NZ LYS A 4 -6.803 -25.151 2.907 1.00 0.00 N ATOM 0 H LYS A 4 -3.192 -23.087 6.665 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.003 -22.918 4.717 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.469 -24.152 3.046 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.788 -25.169 4.300 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.867 -25.243 5.528 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.535 -23.889 4.639 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.374 -25.324 2.513 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.942 -26.679 3.536 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -6.206 -27.030 3.705 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -6.178 -25.714 4.861 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -7.809 -25.313 3.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -6.579 -24.144 3.042 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.607 -25.420 1.922 1.00 0.00 H new ATOM 75 N LYS A 5 -2.386 -21.252 3.366 1.00 0.00 N ATOM 76 CA LYS A 5 -3.077 -20.086 2.825 1.00 0.00 C ATOM 77 C LYS A 5 -3.117 -20.138 1.301 1.00 0.00 C ATOM 78 O LYS A 5 -2.115 -19.881 0.634 1.00 0.00 O ATOM 79 CB LYS A 5 -2.371 -18.806 3.272 1.00 0.00 C ATOM 80 CG LYS A 5 -2.392 -18.718 4.799 1.00 0.00 C ATOM 81 CD LYS A 5 -2.668 -17.274 5.224 1.00 0.00 C ATOM 82 CE LYS A 5 -2.195 -17.067 6.664 1.00 0.00 C ATOM 83 NZ LYS A 5 -2.480 -15.666 7.083 1.00 0.00 N ATOM 0 H LYS A 5 -1.528 -21.505 2.875 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.099 -20.091 3.203 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.343 -18.800 2.911 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -2.865 -17.936 2.840 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.159 -19.380 5.201 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.438 -19.052 5.206 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.152 -16.583 4.558 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.733 -17.058 5.145 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.701 -17.767 7.329 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -1.127 -17.271 6.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -1.918 -15.435 7.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.229 -15.015 6.312 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.492 -15.569 7.303 1.00 0.00 H new ATOM 97 N ASP A 6 -4.283 -20.476 0.760 1.00 0.00 N ATOM 98 CA ASP A 6 -4.449 -20.561 -0.684 1.00 0.00 C ATOM 99 C ASP A 6 -5.326 -19.424 -1.199 1.00 0.00 C ATOM 100 O ASP A 6 -6.341 -19.084 -0.590 1.00 0.00 O ATOM 101 CB ASP A 6 -5.087 -21.901 -1.051 1.00 0.00 C ATOM 102 CG ASP A 6 -6.596 -21.834 -0.836 1.00 0.00 C ATOM 103 OD1 ASP A 6 -7.305 -21.637 -1.808 1.00 0.00 O ATOM 104 OD2 ASP A 6 -7.019 -21.979 0.299 1.00 0.00 O ATOM 0 H ASP A 6 -5.122 -20.694 1.298 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.466 -20.480 -1.148 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.870 -22.144 -2.091 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.659 -22.697 -0.441 1.00 0.00 H new ATOM 109 N THR A 7 -4.927 -18.846 -2.327 1.00 0.00 N ATOM 110 CA THR A 7 -5.687 -17.751 -2.922 1.00 0.00 C ATOM 111 C THR A 7 -6.187 -18.148 -4.310 1.00 0.00 C ATOM 112 O THR A 7 -5.737 -19.146 -4.874 1.00 0.00 O ATOM 113 CB THR A 7 -4.816 -16.496 -3.028 1.00 0.00 C ATOM 114 OG1 THR A 7 -4.569 -16.211 -4.397 1.00 0.00 O ATOM 115 CG2 THR A 7 -3.488 -16.726 -2.306 1.00 0.00 C ATOM 0 H THR A 7 -4.090 -19.114 -2.844 1.00 0.00 H new ATOM 0 HA THR A 7 -6.543 -17.537 -2.282 1.00 0.00 H new ATOM 0 HB THR A 7 -5.334 -15.655 -2.566 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.013 -15.407 -4.469 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.872 -15.830 -2.384 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.678 -16.945 -1.255 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.966 -17.567 -2.763 1.00 0.00 H new ATOM 123 N PRO A 8 -7.099 -17.393 -4.876 1.00 0.00 N ATOM 124 CA PRO A 8 -7.659 -17.675 -6.220 1.00 0.00 C ATOM 125 C PRO A 8 -6.941 -16.883 -7.310 1.00 0.00 C ATOM 126 O PRO A 8 -6.687 -15.689 -7.155 1.00 0.00 O ATOM 127 CB PRO A 8 -9.094 -17.187 -6.070 1.00 0.00 C ATOM 128 CG PRO A 8 -9.004 -16.013 -5.139 1.00 0.00 C ATOM 129 CD PRO A 8 -7.725 -16.191 -4.302 1.00 0.00 C ATOM 0 HA PRO A 8 -7.563 -18.720 -6.515 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.516 -16.897 -7.032 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.737 -17.967 -5.662 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.969 -15.079 -5.700 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.882 -15.965 -4.494 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.071 -15.323 -4.380 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.953 -16.324 -3.245 1.00 0.00 H new ATOM 137 N TYR A 9 -6.604 -17.559 -8.404 1.00 0.00 N ATOM 138 CA TYR A 9 -5.899 -16.901 -9.498 1.00 0.00 C ATOM 139 C TYR A 9 -5.785 -17.826 -10.707 1.00 0.00 C ATOM 140 O TYR A 9 -6.261 -18.961 -10.681 1.00 0.00 O ATOM 141 CB TYR A 9 -4.505 -16.494 -9.016 1.00 0.00 C ATOM 142 CG TYR A 9 -3.635 -16.107 -10.189 1.00 0.00 C ATOM 143 CD1 TYR A 9 -3.564 -14.770 -10.594 1.00 0.00 C ATOM 144 CD2 TYR A 9 -2.896 -17.084 -10.866 1.00 0.00 C ATOM 145 CE1 TYR A 9 -2.754 -14.409 -11.676 1.00 0.00 C ATOM 146 CE2 TYR A 9 -2.086 -16.724 -11.950 1.00 0.00 C ATOM 147 CZ TYR A 9 -2.015 -15.385 -12.354 1.00 0.00 C ATOM 148 OH TYR A 9 -1.218 -15.029 -13.422 1.00 0.00 O ATOM 0 H TYR A 9 -6.804 -18.548 -8.556 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.460 -16.018 -9.803 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.583 -15.658 -8.321 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -4.046 -17.319 -8.471 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.134 -14.016 -10.071 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.951 -18.116 -10.552 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -2.699 -13.377 -11.988 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -1.517 -17.478 -12.474 1.00 0.00 H new ATOM 0 HH TYR A 9 -0.773 -15.826 -13.778 1.00 0.00 H new ATOM 303 N LYS A 17 1.485 -19.366 -12.733 1.00 0.00 N ATOM 304 CA LYS A 17 1.872 -20.073 -11.519 1.00 0.00 C ATOM 305 C LYS A 17 2.598 -19.135 -10.558 1.00 0.00 C ATOM 306 O LYS A 17 2.237 -19.035 -9.386 1.00 0.00 O ATOM 307 CB LYS A 17 2.769 -21.260 -11.870 1.00 0.00 C ATOM 308 CG LYS A 17 2.132 -22.062 -13.008 1.00 0.00 C ATOM 309 CD LYS A 17 3.205 -22.896 -13.711 1.00 0.00 C ATOM 310 CE LYS A 17 2.537 -23.986 -14.552 1.00 0.00 C ATOM 311 NZ LYS A 17 1.366 -23.411 -15.273 1.00 0.00 N ATOM 0 HA LYS A 17 0.970 -20.439 -11.029 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.757 -20.908 -12.168 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.907 -21.896 -10.996 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.351 -22.713 -12.615 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.657 -21.387 -13.720 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.819 -22.257 -14.346 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.870 -23.347 -12.975 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.251 -24.398 -15.266 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.216 -24.808 -13.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.132 -24.012 -16.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.550 -23.367 -14.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.598 -22.453 -15.604 1.00 0.00 H new ATOM 325 N SER A 18 3.618 -18.445 -11.060 1.00 0.00 N ATOM 326 CA SER A 18 4.379 -17.515 -10.231 1.00 0.00 C ATOM 327 C SER A 18 3.545 -16.276 -9.924 1.00 0.00 C ATOM 328 O SER A 18 3.595 -15.737 -8.818 1.00 0.00 O ATOM 329 CB SER A 18 5.666 -17.107 -10.948 1.00 0.00 C ATOM 330 OG SER A 18 6.781 -17.672 -10.270 1.00 0.00 O ATOM 0 H SER A 18 3.935 -18.511 -12.027 1.00 0.00 H new ATOM 0 HA SER A 18 4.633 -18.011 -9.294 1.00 0.00 H new ATOM 0 HB2 SER A 18 5.644 -17.449 -11.983 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.753 -16.021 -10.973 1.00 0.00 H new ATOM 0 HG SER A 18 7.608 -17.414 -10.728 1.00 0.00 H new ATOM 336 N GLU A 19 2.770 -15.836 -10.910 1.00 0.00 N ATOM 337 CA GLU A 19 1.916 -14.666 -10.744 1.00 0.00 C ATOM 338 C GLU A 19 0.862 -14.935 -9.683 1.00 0.00 C ATOM 339 O GLU A 19 0.366 -14.017 -9.029 1.00 0.00 O ATOM 340 CB GLU A 19 1.227 -14.344 -12.071 1.00 0.00 C ATOM 341 CG GLU A 19 0.186 -13.241 -11.866 1.00 0.00 C ATOM 342 CD GLU A 19 0.865 -11.963 -11.385 1.00 0.00 C ATOM 343 OE1 GLU A 19 0.648 -11.594 -10.243 1.00 0.00 O ATOM 344 OE2 GLU A 19 1.593 -11.373 -12.166 1.00 0.00 O ATOM 0 H GLU A 19 2.716 -16.271 -11.831 1.00 0.00 H new ATOM 0 HA GLU A 19 2.530 -13.821 -10.433 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.966 -14.026 -12.806 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.748 -15.239 -12.468 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.343 -13.052 -12.800 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.558 -13.563 -11.138 1.00 0.00 H new ATOM 351 N CYS A 20 0.525 -16.204 -9.523 1.00 0.00 N ATOM 352 CA CYS A 20 -0.473 -16.606 -8.544 1.00 0.00 C ATOM 353 C CYS A 20 0.123 -16.604 -7.146 1.00 0.00 C ATOM 354 O CYS A 20 -0.456 -16.050 -6.210 1.00 0.00 O ATOM 355 CB CYS A 20 -0.979 -18.004 -8.884 1.00 0.00 C ATOM 356 SG CYS A 20 -0.008 -19.237 -7.990 1.00 0.00 S ATOM 0 H CYS A 20 0.927 -16.974 -10.058 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.301 -15.897 -8.571 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.032 -18.094 -8.619 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.905 -18.177 -9.958 1.00 0.00 H new ATOM 361 N LEU A 21 1.286 -17.222 -7.016 1.00 0.00 N ATOM 362 CA LEU A 21 1.967 -17.282 -5.733 1.00 0.00 C ATOM 363 C LEU A 21 2.265 -15.872 -5.247 1.00 0.00 C ATOM 364 O LEU A 21 2.309 -15.611 -4.044 1.00 0.00 O ATOM 365 CB LEU A 21 3.270 -18.065 -5.882 1.00 0.00 C ATOM 366 CG LEU A 21 3.844 -18.379 -4.503 1.00 0.00 C ATOM 367 CD1 LEU A 21 4.449 -19.782 -4.519 1.00 0.00 C ATOM 368 CD2 LEU A 21 4.929 -17.357 -4.157 1.00 0.00 C ATOM 0 H LEU A 21 1.776 -17.687 -7.780 1.00 0.00 H new ATOM 0 HA LEU A 21 1.328 -17.784 -5.006 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.089 -18.990 -6.430 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.989 -17.486 -6.462 1.00 0.00 H new ATOM 0 HG LEU A 21 3.052 -18.331 -3.756 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.861 -20.012 -3.536 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.676 -20.509 -4.768 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.243 -19.827 -5.265 1.00 0.00 H new ATOM 0 HD21 LEU A 21 5.339 -17.581 -3.172 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.724 -17.405 -4.901 1.00 0.00 H new ATOM 0 HD23 LEU A 21 4.497 -16.356 -4.151 1.00 0.00 H new ATOM 380 N LYS A 22 2.459 -14.964 -6.198 1.00 0.00 N ATOM 381 CA LYS A 22 2.742 -13.576 -5.869 1.00 0.00 C ATOM 382 C LYS A 22 1.624 -13.005 -5.009 1.00 0.00 C ATOM 383 O LYS A 22 1.872 -12.459 -3.933 1.00 0.00 O ATOM 384 CB LYS A 22 2.873 -12.754 -7.154 1.00 0.00 C ATOM 385 CG LYS A 22 4.347 -12.662 -7.554 1.00 0.00 C ATOM 386 CD LYS A 22 5.067 -11.658 -6.649 1.00 0.00 C ATOM 387 CE LYS A 22 5.737 -10.582 -7.508 1.00 0.00 C ATOM 388 NZ LYS A 22 6.462 -11.231 -8.638 1.00 0.00 N ATOM 0 H LYS A 22 2.425 -15.165 -7.197 1.00 0.00 H new ATOM 0 HA LYS A 22 3.679 -13.529 -5.314 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.296 -13.217 -7.955 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.463 -11.755 -7.003 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.817 -13.642 -7.473 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.432 -12.353 -8.596 1.00 0.00 H new ATOM 0 HD2 LYS A 22 4.357 -11.199 -5.961 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.813 -12.170 -6.042 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.988 -9.889 -7.892 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.431 -9.998 -6.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.302 -10.668 -8.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.756 -12.188 -8.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.834 -11.290 -9.465 1.00 0.00 H new ATOM 402 N ALA A 23 0.389 -13.143 -5.483 1.00 0.00 N ATOM 403 CA ALA A 23 -0.757 -12.644 -4.736 1.00 0.00 C ATOM 404 C ALA A 23 -0.788 -13.272 -3.348 1.00 0.00 C ATOM 405 O ALA A 23 -1.409 -12.742 -2.427 1.00 0.00 O ATOM 406 CB ALA A 23 -2.055 -12.969 -5.479 1.00 0.00 C ATOM 0 H ALA A 23 0.159 -13.591 -6.370 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.666 -11.562 -4.638 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.904 -12.591 -4.910 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.039 -12.499 -6.462 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.148 -14.049 -5.594 1.00 0.00 H new ATOM 412 N CYS A 24 -0.106 -14.404 -3.208 1.00 0.00 N ATOM 413 CA CYS A 24 -0.052 -15.100 -1.929 1.00 0.00 C ATOM 414 C CYS A 24 1.085 -14.553 -1.073 1.00 0.00 C ATOM 415 O CYS A 24 0.904 -14.271 0.112 1.00 0.00 O ATOM 416 CB CYS A 24 0.157 -16.596 -2.160 1.00 0.00 C ATOM 417 SG CYS A 24 -0.409 -17.515 -0.710 1.00 0.00 S ATOM 0 H CYS A 24 0.414 -14.856 -3.960 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.996 -14.941 -1.407 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.392 -16.918 -3.045 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.211 -16.802 -2.346 1.00 0.00 H new ATOM 422 N ALA A 25 2.257 -14.401 -1.682 1.00 0.00 N ATOM 423 CA ALA A 25 3.418 -13.883 -0.966 1.00 0.00 C ATOM 424 C ALA A 25 3.250 -12.392 -0.694 1.00 0.00 C ATOM 425 O ALA A 25 3.835 -11.852 0.246 1.00 0.00 O ATOM 426 CB ALA A 25 4.687 -14.113 -1.789 1.00 0.00 C ATOM 0 H ALA A 25 2.428 -14.627 -2.662 1.00 0.00 H new ATOM 0 HA ALA A 25 3.503 -14.411 -0.016 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.548 -13.723 -1.246 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.820 -15.181 -1.962 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.598 -13.599 -2.746 1.00 0.00 H new ATOM 432 N THR A 26 2.447 -11.734 -1.524 1.00 0.00 N ATOM 433 CA THR A 26 2.205 -10.306 -1.366 1.00 0.00 C ATOM 434 C THR A 26 1.228 -10.053 -0.223 1.00 0.00 C ATOM 435 O THR A 26 1.103 -8.928 0.262 1.00 0.00 O ATOM 436 CB THR A 26 1.635 -9.727 -2.663 1.00 0.00 C ATOM 437 OG1 THR A 26 2.584 -9.887 -3.709 1.00 0.00 O ATOM 438 CG2 THR A 26 1.332 -8.241 -2.470 1.00 0.00 C ATOM 0 H THR A 26 1.956 -12.164 -2.308 1.00 0.00 H new ATOM 0 HA THR A 26 3.152 -9.819 -1.135 1.00 0.00 H new ATOM 0 HB THR A 26 0.716 -10.252 -2.923 1.00 0.00 H new ATOM 0 HG1 THR A 26 2.552 -10.808 -4.042 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.926 -7.829 -3.394 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.604 -8.119 -1.668 1.00 0.00 H new ATOM 0 HG23 THR A 26 2.250 -7.713 -2.210 1.00 0.00 H new ATOM 543 N ARG A 35 3.640 -15.943 6.932 1.00 0.00 N ATOM 544 CA ARG A 35 2.326 -16.419 6.522 1.00 0.00 C ATOM 545 C ARG A 35 2.439 -17.289 5.275 1.00 0.00 C ATOM 546 O ARG A 35 1.458 -17.883 4.828 1.00 0.00 O ATOM 547 CB ARG A 35 1.382 -15.245 6.252 1.00 0.00 C ATOM 548 CG ARG A 35 1.495 -14.211 7.378 1.00 0.00 C ATOM 549 CD ARG A 35 1.437 -12.803 6.785 1.00 0.00 C ATOM 550 NE ARG A 35 0.264 -12.665 5.929 1.00 0.00 N ATOM 551 CZ ARG A 35 -0.961 -12.635 6.443 1.00 0.00 C ATOM 552 NH1 ARG A 35 -1.995 -12.509 5.656 1.00 0.00 N ATOM 553 NH2 ARG A 35 -1.131 -12.733 7.733 1.00 0.00 N ATOM 0 HA ARG A 35 1.915 -17.017 7.336 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.628 -14.782 5.296 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.355 -15.603 6.178 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.686 -14.349 8.095 1.00 0.00 H new ATOM 0 HG3 ARG A 35 2.430 -14.350 7.921 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.401 -12.064 7.586 1.00 0.00 H new ATOM 0 HD3 ARG A 35 2.341 -12.605 6.210 1.00 0.00 H new ATOM 0 HE ARG A 35 0.386 -12.590 4.919 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -1.862 -12.434 4.647 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -2.936 -12.486 6.050 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.323 -12.833 8.348 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.072 -12.710 8.127 1.00 0.00 H new ATOM 567 N ILE A 36 3.646 -17.368 4.727 1.00 0.00 N ATOM 568 CA ILE A 36 3.886 -18.179 3.541 1.00 0.00 C ATOM 569 C ILE A 36 5.296 -18.758 3.570 1.00 0.00 C ATOM 570 O ILE A 36 5.487 -19.944 3.828 1.00 0.00 O ATOM 571 CB ILE A 36 3.716 -17.345 2.268 1.00 0.00 C ATOM 572 CG1 ILE A 36 2.270 -16.853 2.161 1.00 0.00 C ATOM 573 CG2 ILE A 36 4.048 -18.205 1.049 1.00 0.00 C ATOM 574 CD1 ILE A 36 2.143 -15.482 2.828 1.00 0.00 C ATOM 0 H ILE A 36 4.469 -16.883 5.083 1.00 0.00 H new ATOM 0 HA ILE A 36 3.157 -18.989 3.539 1.00 0.00 H new ATOM 0 HB ILE A 36 4.388 -16.488 2.307 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.974 -16.788 1.114 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.597 -17.565 2.639 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.927 -17.613 0.142 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.078 -18.554 1.120 1.00 0.00 H new ATOM 0 HG23 ILE A 36 3.376 -19.062 1.014 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.113 -15.134 2.751 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.421 -15.561 3.879 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.804 -14.773 2.330 1.00 0.00 H new ATOM 586 N GLN A 37 6.281 -17.916 3.297 1.00 0.00 N ATOM 587 CA GLN A 37 7.660 -18.374 3.285 1.00 0.00 C ATOM 588 C GLN A 37 7.871 -19.307 2.100 1.00 0.00 C ATOM 589 O GLN A 37 8.888 -19.239 1.410 1.00 0.00 O ATOM 590 CB GLN A 37 7.973 -19.112 4.585 1.00 0.00 C ATOM 591 CG GLN A 37 9.421 -18.849 4.987 1.00 0.00 C ATOM 592 CD GLN A 37 10.372 -19.583 4.047 1.00 0.00 C ATOM 593 OE1 GLN A 37 9.930 -20.339 3.180 1.00 0.00 O ATOM 594 NE2 GLN A 37 11.659 -19.405 4.167 1.00 0.00 N ATOM 0 H GLN A 37 6.154 -16.927 3.084 1.00 0.00 H new ATOM 0 HA GLN A 37 8.326 -17.516 3.196 1.00 0.00 H new ATOM 0 HB2 GLN A 37 7.300 -18.779 5.375 1.00 0.00 H new ATOM 0 HB3 GLN A 37 7.809 -20.182 4.456 1.00 0.00 H new ATOM 0 HG2 GLN A 37 9.625 -17.779 4.959 1.00 0.00 H new ATOM 0 HG3 GLN A 37 9.586 -19.178 6.013 1.00 0.00 H new ATOM 0 HE21 GLN A 37 12.022 -18.779 4.885 1.00 0.00 H new ATOM 0 HE22 GLN A 37 12.302 -19.892 3.542 1.00 0.00 H new ATOM 603 N GLU A 38 6.888 -20.173 1.869 1.00 0.00 N ATOM 604 CA GLU A 38 6.951 -21.115 0.762 1.00 0.00 C ATOM 605 C GLU A 38 5.561 -21.583 0.374 1.00 0.00 C ATOM 606 O GLU A 38 4.805 -22.083 1.207 1.00 0.00 O ATOM 607 CB GLU A 38 7.789 -22.326 1.140 1.00 0.00 C ATOM 608 CG GLU A 38 7.316 -22.878 2.485 1.00 0.00 C ATOM 609 CD GLU A 38 8.436 -23.674 3.147 1.00 0.00 C ATOM 610 OE1 GLU A 38 9.386 -23.057 3.601 1.00 0.00 O ATOM 611 OE2 GLU A 38 8.328 -24.887 3.189 1.00 0.00 O ATOM 0 H GLU A 38 6.041 -20.240 2.434 1.00 0.00 H new ATOM 0 HA GLU A 38 7.409 -20.602 -0.084 1.00 0.00 H new ATOM 0 HB2 GLU A 38 7.705 -23.094 0.371 1.00 0.00 H new ATOM 0 HB3 GLU A 38 8.841 -22.048 1.199 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.008 -22.059 3.135 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.444 -23.515 2.339 1.00 0.00 H new ATOM 618 N GLY A 39 5.237 -21.425 -0.896 1.00 0.00 N ATOM 619 CA GLY A 39 3.934 -21.846 -1.390 1.00 0.00 C ATOM 620 C GLY A 39 4.044 -22.493 -2.764 1.00 0.00 C ATOM 621 O GLY A 39 5.009 -22.265 -3.496 1.00 0.00 O ATOM 0 H GLY A 39 5.849 -21.013 -1.600 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.488 -22.551 -0.689 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.268 -20.985 -1.444 1.00 0.00 H new ATOM 625 N LYS A 40 3.047 -23.302 -3.108 1.00 0.00 N ATOM 626 CA LYS A 40 3.037 -23.981 -4.398 1.00 0.00 C ATOM 627 C LYS A 40 1.980 -23.360 -5.308 1.00 0.00 C ATOM 628 O LYS A 40 1.103 -22.635 -4.838 1.00 0.00 O ATOM 629 CB LYS A 40 2.739 -25.469 -4.202 1.00 0.00 C ATOM 630 CG LYS A 40 3.998 -26.287 -4.491 1.00 0.00 C ATOM 631 CD LYS A 40 3.855 -27.680 -3.875 1.00 0.00 C ATOM 632 CE LYS A 40 4.869 -28.626 -4.519 1.00 0.00 C ATOM 633 NZ LYS A 40 5.098 -29.794 -3.622 1.00 0.00 N ATOM 0 H LYS A 40 2.241 -23.502 -2.516 1.00 0.00 H new ATOM 0 HA LYS A 40 4.017 -23.870 -4.862 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.401 -25.651 -3.182 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.932 -25.779 -4.865 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.153 -26.368 -5.567 1.00 0.00 H new ATOM 0 HG3 LYS A 40 4.873 -25.784 -4.080 1.00 0.00 H new ATOM 0 HD2 LYS A 40 4.018 -27.632 -2.798 1.00 0.00 H new ATOM 0 HD3 LYS A 40 2.843 -28.055 -4.028 1.00 0.00 H new ATOM 0 HE2 LYS A 40 4.502 -28.964 -5.488 1.00 0.00 H new ATOM 0 HE3 LYS A 40 5.808 -28.102 -4.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 5.788 -30.438 -4.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 5.466 -29.462 -2.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 4.201 -30.298 -3.472 1.00 0.00 H new ATOM 647 N PRO A 41 2.037 -23.620 -6.591 1.00 0.00 N ATOM 648 CA PRO A 41 1.066 -23.069 -7.560 1.00 0.00 C ATOM 649 C PRO A 41 -0.057 -24.043 -7.898 1.00 0.00 C ATOM 650 O PRO A 41 0.043 -25.245 -7.653 1.00 0.00 O ATOM 651 CB PRO A 41 1.944 -22.853 -8.779 1.00 0.00 C ATOM 652 CG PRO A 41 2.884 -24.016 -8.761 1.00 0.00 C ATOM 653 CD PRO A 41 3.035 -24.448 -7.289 1.00 0.00 C ATOM 0 HA PRO A 41 0.557 -22.182 -7.183 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.355 -22.831 -9.696 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.480 -21.906 -8.721 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.496 -24.835 -9.366 1.00 0.00 H new ATOM 0 HG3 PRO A 41 3.850 -23.738 -9.183 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.837 -25.512 -7.159 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.043 -24.264 -6.917 1.00 0.00 H new ATOM 661 N GLY A 42 -1.118 -23.502 -8.474 1.00 0.00 N ATOM 662 CA GLY A 42 -2.268 -24.304 -8.871 1.00 0.00 C ATOM 663 C GLY A 42 -3.066 -23.585 -9.954 1.00 0.00 C ATOM 664 O GLY A 42 -2.977 -22.365 -10.095 1.00 0.00 O ATOM 0 H GLY A 42 -1.209 -22.507 -8.679 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.934 -25.274 -9.239 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.904 -24.493 -8.006 1.00 0.00 H new ATOM 668 N PHE A 43 -3.846 -24.339 -10.718 1.00 0.00 N ATOM 669 CA PHE A 43 -4.655 -23.745 -11.776 1.00 0.00 C ATOM 670 C PHE A 43 -5.977 -23.247 -11.199 1.00 0.00 C ATOM 671 O PHE A 43 -6.667 -23.981 -10.492 1.00 0.00 O ATOM 672 CB PHE A 43 -4.924 -24.774 -12.876 1.00 0.00 C ATOM 673 CG PHE A 43 -5.262 -26.105 -12.249 1.00 0.00 C ATOM 674 CD1 PHE A 43 -6.598 -26.513 -12.151 1.00 0.00 C ATOM 675 CD2 PHE A 43 -4.241 -26.930 -11.762 1.00 0.00 C ATOM 676 CE1 PHE A 43 -6.913 -27.746 -11.568 1.00 0.00 C ATOM 677 CE2 PHE A 43 -4.556 -28.163 -11.179 1.00 0.00 C ATOM 678 CZ PHE A 43 -5.891 -28.571 -11.082 1.00 0.00 C ATOM 0 H PHE A 43 -3.936 -25.351 -10.628 1.00 0.00 H new ATOM 0 HA PHE A 43 -4.111 -22.904 -12.205 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -5.746 -24.439 -13.509 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -4.048 -24.874 -13.517 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -7.386 -25.876 -12.525 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -3.211 -26.615 -11.836 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -7.943 -28.061 -11.493 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -3.768 -28.800 -10.804 1.00 0.00 H new ATOM 0 HZ PHE A 43 -6.133 -29.522 -10.632 1.00 0.00 H new ATOM 688 N PHE A 44 -6.319 -21.994 -11.488 1.00 0.00 N ATOM 689 CA PHE A 44 -7.555 -21.419 -10.969 1.00 0.00 C ATOM 690 C PHE A 44 -7.392 -21.087 -9.490 1.00 0.00 C ATOM 691 O PHE A 44 -8.370 -20.837 -8.786 1.00 0.00 O ATOM 692 CB PHE A 44 -8.712 -22.402 -11.152 1.00 0.00 C ATOM 693 CG PHE A 44 -10.018 -21.645 -11.138 1.00 0.00 C ATOM 694 CD1 PHE A 44 -10.432 -20.941 -12.275 1.00 0.00 C ATOM 695 CD2 PHE A 44 -10.815 -21.646 -9.986 1.00 0.00 C ATOM 696 CE1 PHE A 44 -11.643 -20.238 -12.260 1.00 0.00 C ATOM 697 CE2 PHE A 44 -12.025 -20.943 -9.972 1.00 0.00 C ATOM 698 CZ PHE A 44 -12.439 -20.239 -11.109 1.00 0.00 C ATOM 0 H PHE A 44 -5.766 -21.365 -12.071 1.00 0.00 H new ATOM 0 HA PHE A 44 -7.775 -20.505 -11.521 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -8.601 -22.941 -12.093 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -8.701 -23.146 -10.356 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -9.818 -20.940 -13.163 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -10.496 -22.189 -9.109 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -11.963 -19.695 -13.137 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -12.640 -20.944 -9.084 1.00 0.00 H new ATOM 0 HZ PHE A 44 -13.373 -19.697 -11.098 1.00 0.00 H new ATOM 708 N LYS A 45 -6.143 -21.089 -9.027 1.00 0.00 N ATOM 709 CA LYS A 45 -5.852 -20.790 -7.632 1.00 0.00 C ATOM 710 C LYS A 45 -4.440 -21.241 -7.274 1.00 0.00 C ATOM 711 O LYS A 45 -3.667 -21.643 -8.141 1.00 0.00 O ATOM 712 CB LYS A 45 -6.858 -21.501 -6.724 1.00 0.00 C ATOM 713 CG LYS A 45 -7.196 -22.876 -7.305 1.00 0.00 C ATOM 714 CD LYS A 45 -7.176 -23.919 -6.186 1.00 0.00 C ATOM 715 CE LYS A 45 -7.714 -25.250 -6.717 1.00 0.00 C ATOM 716 NZ LYS A 45 -9.137 -25.084 -7.124 1.00 0.00 N ATOM 0 H LYS A 45 -5.322 -21.294 -9.597 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.929 -19.712 -7.487 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.443 -21.611 -5.722 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.764 -20.902 -6.630 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -8.178 -22.852 -7.777 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -6.476 -23.143 -8.079 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.160 -24.048 -5.813 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.782 -23.579 -5.347 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.118 -25.582 -7.567 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.632 -26.020 -5.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -9.705 -25.858 -6.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -9.495 -24.174 -6.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -9.206 -25.104 -8.162 1.00 0.00 H new ATOM 730 N CYS A 46 -4.112 -21.174 -5.990 1.00 0.00 N ATOM 731 CA CYS A 46 -2.791 -21.581 -5.524 1.00 0.00 C ATOM 732 C CYS A 46 -2.800 -21.774 -4.018 1.00 0.00 C ATOM 733 O CYS A 46 -3.426 -21.007 -3.288 1.00 0.00 O ATOM 734 CB CYS A 46 -1.753 -20.529 -5.899 1.00 0.00 C ATOM 735 SG CYS A 46 -1.337 -20.713 -7.649 1.00 0.00 S ATOM 0 H CYS A 46 -4.738 -20.844 -5.256 1.00 0.00 H new ATOM 0 HA CYS A 46 -2.532 -22.526 -6.002 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.143 -19.529 -5.708 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -0.860 -20.645 -5.285 1.00 0.00 H new ATOM 740 N THR A 47 -2.104 -22.803 -3.557 1.00 0.00 N ATOM 741 CA THR A 47 -2.048 -23.086 -2.127 1.00 0.00 C ATOM 742 C THR A 47 -0.661 -22.798 -1.565 1.00 0.00 C ATOM 743 O THR A 47 0.345 -23.280 -2.086 1.00 0.00 O ATOM 744 CB THR A 47 -2.415 -24.546 -1.866 1.00 0.00 C ATOM 745 OG1 THR A 47 -2.946 -24.671 -0.554 1.00 0.00 O ATOM 746 CG2 THR A 47 -1.166 -25.408 -1.996 1.00 0.00 C ATOM 0 H THR A 47 -1.576 -23.450 -4.142 1.00 0.00 H new ATOM 0 HA THR A 47 -2.765 -22.436 -1.626 1.00 0.00 H new ATOM 0 HB THR A 47 -3.161 -24.874 -2.591 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.184 -25.607 -0.385 1.00 0.00 H new ATOM 0 HG21 THR A 47 -1.423 -26.451 -1.811 1.00 0.00 H new ATOM 0 HG22 THR A 47 -0.758 -25.308 -3.002 1.00 0.00 H new ATOM 0 HG23 THR A 47 -0.422 -25.083 -1.269 1.00 0.00 H new ATOM 754 N CYS A 48 -0.619 -22.010 -0.496 1.00 0.00 N ATOM 755 CA CYS A 48 0.647 -21.661 0.136 1.00 0.00 C ATOM 756 C CYS A 48 0.681 -22.159 1.576 1.00 0.00 C ATOM 757 O CYS A 48 -0.363 -22.380 2.189 1.00 0.00 O ATOM 758 CB CYS A 48 0.834 -20.144 0.114 1.00 0.00 C ATOM 759 SG CYS A 48 -0.149 -19.447 -1.233 1.00 0.00 S ATOM 0 H CYS A 48 -1.442 -21.603 -0.052 1.00 0.00 H new ATOM 0 HA CYS A 48 1.456 -22.137 -0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.526 -19.713 1.067 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.887 -19.897 -0.022 1.00 0.00 H new ATOM 764 N TYR A 49 1.886 -22.329 2.120 1.00 0.00 N ATOM 765 CA TYR A 49 2.023 -22.795 3.494 1.00 0.00 C ATOM 766 C TYR A 49 2.774 -21.762 4.318 1.00 0.00 C ATOM 767 O TYR A 49 3.698 -21.128 3.822 1.00 0.00 O ATOM 768 CB TYR A 49 2.785 -24.120 3.525 1.00 0.00 C ATOM 769 CG TYR A 49 2.322 -25.001 2.390 1.00 0.00 C ATOM 770 CD1 TYR A 49 3.263 -25.646 1.579 1.00 0.00 C ATOM 771 CD2 TYR A 49 0.955 -25.176 2.150 1.00 0.00 C ATOM 772 CE1 TYR A 49 2.837 -26.467 0.528 1.00 0.00 C ATOM 773 CE2 TYR A 49 0.527 -25.997 1.098 1.00 0.00 C ATOM 774 CZ TYR A 49 1.470 -26.642 0.287 1.00 0.00 C ATOM 775 OH TYR A 49 1.050 -27.453 -0.748 1.00 0.00 O ATOM 0 H TYR A 49 2.767 -22.153 1.637 1.00 0.00 H new ATOM 0 HA TYR A 49 1.028 -22.942 3.915 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.856 -23.936 3.442 1.00 0.00 H new ATOM 0 HB3 TYR A 49 2.621 -24.623 4.478 1.00 0.00 H new ATOM 0 HD1 TYR A 49 4.318 -25.510 1.764 1.00 0.00 H new ATOM 0 HD2 TYR A 49 0.229 -24.678 2.776 1.00 0.00 H new ATOM 0 HE1 TYR A 49 3.564 -26.965 -0.097 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -0.528 -26.132 0.913 1.00 0.00 H new ATOM 0 HH TYR A 49 0.099 -27.660 -0.636 1.00 0.00 H new ATOM 785 N PHE A 50 2.381 -21.595 5.574 1.00 0.00 N ATOM 786 CA PHE A 50 3.050 -20.627 6.434 1.00 0.00 C ATOM 787 C PHE A 50 4.044 -21.338 7.345 1.00 0.00 C ATOM 788 O PHE A 50 3.664 -21.925 8.357 1.00 0.00 O ATOM 789 CB PHE A 50 2.023 -19.861 7.274 1.00 0.00 C ATOM 790 CG PHE A 50 2.708 -19.148 8.421 1.00 0.00 C ATOM 791 CD1 PHE A 50 2.005 -18.917 9.611 1.00 0.00 C ATOM 792 CD2 PHE A 50 4.037 -18.713 8.301 1.00 0.00 C ATOM 793 CE1 PHE A 50 2.626 -18.253 10.676 1.00 0.00 C ATOM 794 CE2 PHE A 50 4.656 -18.050 9.368 1.00 0.00 C ATOM 795 CZ PHE A 50 3.952 -17.820 10.553 1.00 0.00 C ATOM 0 H PHE A 50 1.616 -22.107 6.014 1.00 0.00 H new ATOM 0 HA PHE A 50 3.588 -19.916 5.807 1.00 0.00 H new ATOM 0 HB2 PHE A 50 1.499 -19.138 6.649 1.00 0.00 H new ATOM 0 HB3 PHE A 50 1.273 -20.551 7.662 1.00 0.00 H new ATOM 0 HD1 PHE A 50 0.983 -19.252 9.707 1.00 0.00 H new ATOM 0 HD2 PHE A 50 4.582 -18.890 7.386 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.082 -18.075 11.592 1.00 0.00 H new ATOM 0 HE2 PHE A 50 5.679 -17.716 9.275 1.00 0.00 H new ATOM 0 HZ PHE A 50 4.431 -17.308 11.375 1.00 0.00 H new ATOM 805 N THR A 51 5.317 -21.292 6.970 1.00 0.00 N ATOM 806 CA THR A 51 6.360 -21.944 7.755 1.00 0.00 C ATOM 807 C THR A 51 6.433 -21.356 9.160 1.00 0.00 C ATOM 808 O THR A 51 7.049 -20.310 9.375 1.00 0.00 O ATOM 809 CB THR A 51 7.715 -21.781 7.060 1.00 0.00 C ATOM 810 OG1 THR A 51 7.589 -22.144 5.692 1.00 0.00 O ATOM 811 CG2 THR A 51 8.751 -22.680 7.737 1.00 0.00 C ATOM 0 H THR A 51 5.651 -20.814 6.133 1.00 0.00 H new ATOM 0 HA THR A 51 6.114 -23.003 7.834 1.00 0.00 H new ATOM 0 HB THR A 51 8.039 -20.743 7.133 1.00 0.00 H new ATOM 0 HG1 THR A 51 8.480 -22.276 5.305 1.00 0.00 H new ATOM 0 HG21 THR A 51 9.714 -22.562 7.241 1.00 0.00 H new ATOM 0 HG22 THR A 51 8.846 -22.399 8.786 1.00 0.00 H new ATOM 0 HG23 THR A 51 8.431 -23.720 7.667 1.00 0.00 H new ATOM 819 N THR A 52 5.810 -22.038 10.117 1.00 0.00 N ATOM 820 CA THR A 52 5.819 -21.574 11.501 1.00 0.00 C ATOM 821 C THR A 52 6.673 -22.496 12.365 1.00 0.00 C ATOM 822 O THR A 52 6.331 -23.661 12.571 1.00 0.00 O ATOM 823 CB THR A 52 4.394 -21.532 12.059 1.00 0.00 C ATOM 824 OG1 THR A 52 4.122 -22.743 12.751 1.00 0.00 O ATOM 825 CG2 THR A 52 3.395 -21.361 10.916 1.00 0.00 C ATOM 0 H THR A 52 5.297 -22.906 9.962 1.00 0.00 H new ATOM 0 HA THR A 52 6.242 -20.570 11.520 1.00 0.00 H new ATOM 0 HB THR A 52 4.300 -20.690 12.745 1.00 0.00 H new ATOM 0 HG1 THR A 52 4.655 -23.468 12.363 1.00 0.00 H new ATOM 0 HG21 THR A 52 2.383 -21.332 11.319 1.00 0.00 H new ATOM 0 HG22 THR A 52 3.602 -20.430 10.388 1.00 0.00 H new ATOM 0 HG23 THR A 52 3.486 -22.199 10.225 1.00 0.00 H new