USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=11 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 Set 1.1: A 37 GLN : amide:sc= -2.84 K(o=-3.4,f=0.33) USER MOD Set 1.2: A 51 THR OG1 : rot -130:sc= -0.548 USER MOD Set 2.1: A 22 LYS NZ :NH3+ -163:sc= 0.471 (180deg=-0.151) USER MOD Set 2.2: A 26 THR OG1 : rot 92:sc= 1.53 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -147:sc= -0.0758 (180deg=-0.996) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= -0.511 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ -167:sc=-0.00504 (180deg=-0.261) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot -69:sc= 0.364! USER MOD ----------------------------------------------------------------- ATOM 34 N ILE A 3 -0.394 -24.254 9.147 1.00 0.00 N ATOM 35 CA ILE A 3 -1.288 -23.248 8.584 1.00 0.00 C ATOM 36 C ILE A 3 -1.433 -23.444 7.077 1.00 0.00 C ATOM 37 O ILE A 3 -0.476 -23.808 6.393 1.00 0.00 O ATOM 38 CB ILE A 3 -0.741 -21.845 8.888 1.00 0.00 C ATOM 39 CG1 ILE A 3 -1.415 -21.303 10.150 1.00 0.00 C ATOM 40 CG2 ILE A 3 -1.030 -20.899 7.718 1.00 0.00 C ATOM 41 CD1 ILE A 3 -0.852 -19.918 10.477 1.00 0.00 C ATOM 0 HA ILE A 3 -2.273 -23.355 9.039 1.00 0.00 H new ATOM 0 HB ILE A 3 0.337 -21.909 9.038 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -2.493 -21.243 10.002 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -1.246 -21.982 10.985 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -0.637 -19.908 7.946 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -0.552 -21.280 6.815 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.106 -20.835 7.559 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -1.333 -19.533 11.376 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.223 -19.992 10.644 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.044 -19.241 9.644 1.00 0.00 H new ATOM 53 N LYS A 4 -2.636 -23.199 6.567 1.00 0.00 N ATOM 54 CA LYS A 4 -2.895 -23.351 5.140 1.00 0.00 C ATOM 55 C LYS A 4 -3.304 -22.018 4.525 1.00 0.00 C ATOM 56 O LYS A 4 -4.408 -21.527 4.760 1.00 0.00 O ATOM 57 CB LYS A 4 -4.003 -24.382 4.917 1.00 0.00 C ATOM 58 CG LYS A 4 -5.190 -24.064 5.832 1.00 0.00 C ATOM 59 CD LYS A 4 -6.463 -23.942 4.992 1.00 0.00 C ATOM 60 CE LYS A 4 -7.647 -23.616 5.905 1.00 0.00 C ATOM 61 NZ LYS A 4 -8.853 -23.339 5.073 1.00 0.00 N ATOM 0 H LYS A 4 -3.441 -22.897 7.116 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.979 -23.694 4.658 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -4.321 -24.370 3.874 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.629 -25.384 5.125 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.308 -24.849 6.579 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -5.008 -23.135 6.372 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -6.343 -23.161 4.241 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.649 -24.873 4.456 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.841 -24.450 6.579 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.414 -22.751 6.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.659 -23.117 5.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -8.665 -22.530 4.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -9.078 -24.176 4.499 1.00 0.00 H new ATOM 75 N LYS A 5 -2.406 -21.436 3.738 1.00 0.00 N ATOM 76 CA LYS A 5 -2.680 -20.157 3.094 1.00 0.00 C ATOM 77 C LYS A 5 -2.789 -20.332 1.582 1.00 0.00 C ATOM 78 O LYS A 5 -1.787 -20.540 0.899 1.00 0.00 O ATOM 79 CB LYS A 5 -1.559 -19.167 3.414 1.00 0.00 C ATOM 80 CG LYS A 5 -2.043 -17.740 3.153 1.00 0.00 C ATOM 81 CD LYS A 5 -2.871 -17.255 4.345 1.00 0.00 C ATOM 82 CE LYS A 5 -4.144 -16.574 3.841 1.00 0.00 C ATOM 83 NZ LYS A 5 -3.788 -15.553 2.815 1.00 0.00 N ATOM 0 H LYS A 5 -1.487 -21.827 3.531 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.627 -19.773 3.473 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.253 -19.273 4.455 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -0.684 -19.383 2.801 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -1.191 -17.079 2.996 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.643 -17.709 2.243 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -3.127 -18.096 4.989 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.287 -16.558 4.947 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.820 -17.314 3.414 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.670 -16.103 4.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.455 -14.757 2.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.822 -15.209 2.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.839 -15.980 1.868 1.00 0.00 H new ATOM 97 N ASP A 6 -4.012 -20.251 1.064 1.00 0.00 N ATOM 98 CA ASP A 6 -4.231 -20.407 -0.370 1.00 0.00 C ATOM 99 C ASP A 6 -5.064 -19.257 -0.925 1.00 0.00 C ATOM 100 O ASP A 6 -6.067 -18.860 -0.332 1.00 0.00 O ATOM 101 CB ASP A 6 -4.945 -21.732 -0.647 1.00 0.00 C ATOM 102 CG ASP A 6 -4.314 -22.850 0.174 1.00 0.00 C ATOM 103 OD1 ASP A 6 -3.146 -22.730 0.505 1.00 0.00 O ATOM 104 OD2 ASP A 6 -5.008 -23.811 0.462 1.00 0.00 O ATOM 0 H ASP A 6 -4.857 -20.080 1.609 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.259 -20.402 -0.863 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.003 -21.642 -0.400 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.884 -21.971 -1.709 1.00 0.00 H new ATOM 109 N THR A 7 -4.641 -18.730 -2.070 1.00 0.00 N ATOM 110 CA THR A 7 -5.355 -17.630 -2.706 1.00 0.00 C ATOM 111 C THR A 7 -5.989 -18.099 -4.016 1.00 0.00 C ATOM 112 O THR A 7 -5.664 -19.177 -4.513 1.00 0.00 O ATOM 113 CB THR A 7 -4.393 -16.472 -2.981 1.00 0.00 C ATOM 114 OG1 THR A 7 -3.781 -16.658 -4.249 1.00 0.00 O ATOM 115 CG2 THR A 7 -3.320 -16.434 -1.893 1.00 0.00 C ATOM 0 H THR A 7 -3.812 -19.045 -2.574 1.00 0.00 H new ATOM 0 HA THR A 7 -6.143 -17.289 -2.034 1.00 0.00 H new ATOM 0 HB THR A 7 -4.943 -15.531 -2.980 1.00 0.00 H new ATOM 0 HG1 THR A 7 -3.166 -15.916 -4.427 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.634 -15.610 -2.087 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.792 -16.292 -0.921 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.768 -17.374 -1.894 1.00 0.00 H new ATOM 123 N PRO A 8 -6.880 -17.323 -4.584 1.00 0.00 N ATOM 124 CA PRO A 8 -7.562 -17.675 -5.854 1.00 0.00 C ATOM 125 C PRO A 8 -6.879 -17.041 -7.062 1.00 0.00 C ATOM 126 O PRO A 8 -6.292 -15.964 -6.961 1.00 0.00 O ATOM 127 CB PRO A 8 -8.942 -17.068 -5.644 1.00 0.00 C ATOM 128 CG PRO A 8 -8.697 -15.828 -4.836 1.00 0.00 C ATOM 129 CD PRO A 8 -7.365 -16.024 -4.090 1.00 0.00 C ATOM 0 HA PRO A 8 -7.563 -18.745 -6.060 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -9.419 -16.832 -6.595 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -9.602 -17.758 -5.119 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.650 -14.951 -5.482 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.511 -15.661 -4.131 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.660 -15.222 -4.311 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.508 -16.034 -3.009 1.00 0.00 H new ATOM 137 N TYR A 9 -6.954 -17.719 -8.205 1.00 0.00 N ATOM 138 CA TYR A 9 -6.331 -17.208 -9.420 1.00 0.00 C ATOM 139 C TYR A 9 -7.388 -16.793 -10.439 1.00 0.00 C ATOM 140 O TYR A 9 -7.520 -15.613 -10.764 1.00 0.00 O ATOM 141 CB TYR A 9 -5.422 -18.283 -10.024 1.00 0.00 C ATOM 142 CG TYR A 9 -4.448 -17.642 -10.985 1.00 0.00 C ATOM 143 CD1 TYR A 9 -3.562 -16.655 -10.535 1.00 0.00 C ATOM 144 CD2 TYR A 9 -4.431 -18.037 -12.328 1.00 0.00 C ATOM 145 CE1 TYR A 9 -2.661 -16.063 -11.427 1.00 0.00 C ATOM 146 CE2 TYR A 9 -3.529 -17.445 -13.220 1.00 0.00 C ATOM 147 CZ TYR A 9 -2.644 -16.458 -12.770 1.00 0.00 C ATOM 148 OH TYR A 9 -1.757 -15.873 -13.650 1.00 0.00 O ATOM 0 H TYR A 9 -7.434 -18.612 -8.314 1.00 0.00 H new ATOM 0 HA TYR A 9 -5.738 -16.330 -9.163 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.880 -18.802 -9.233 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -6.022 -19.031 -10.543 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -3.574 -16.351 -9.499 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.114 -18.798 -12.676 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -1.979 -15.301 -11.079 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -3.516 -17.750 -14.256 1.00 0.00 H new ATOM 0 HH TYR A 9 -1.876 -16.262 -14.541 1.00 0.00 H new ATOM 303 N LYS A 17 1.654 -19.837 -13.377 1.00 0.00 N ATOM 304 CA LYS A 17 1.366 -20.269 -12.016 1.00 0.00 C ATOM 305 C LYS A 17 2.119 -19.410 -11.003 1.00 0.00 C ATOM 306 O LYS A 17 1.727 -19.321 -9.840 1.00 0.00 O ATOM 307 CB LYS A 17 1.759 -21.737 -11.838 1.00 0.00 C ATOM 308 CG LYS A 17 1.575 -22.483 -13.159 1.00 0.00 C ATOM 309 CD LYS A 17 1.785 -23.983 -12.931 1.00 0.00 C ATOM 310 CE LYS A 17 2.740 -24.532 -13.992 1.00 0.00 C ATOM 311 NZ LYS A 17 2.683 -26.021 -13.988 1.00 0.00 N ATOM 0 HA LYS A 17 0.296 -20.156 -11.842 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.796 -21.809 -11.510 1.00 0.00 H new ATOM 0 HB3 LYS A 17 1.147 -22.196 -11.062 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.576 -22.301 -13.556 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.285 -22.114 -13.899 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.192 -24.157 -11.935 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.830 -24.506 -12.980 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.467 -24.150 -14.975 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.757 -24.196 -13.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.332 -26.395 -14.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.963 -26.377 -13.052 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.713 -26.332 -14.200 1.00 0.00 H new ATOM 325 N SER A 18 3.203 -18.778 -11.449 1.00 0.00 N ATOM 326 CA SER A 18 3.997 -17.931 -10.564 1.00 0.00 C ATOM 327 C SER A 18 3.314 -16.583 -10.351 1.00 0.00 C ATOM 328 O SER A 18 3.505 -15.936 -9.321 1.00 0.00 O ATOM 329 CB SER A 18 5.393 -17.716 -11.152 1.00 0.00 C ATOM 330 OG SER A 18 5.899 -16.464 -10.710 1.00 0.00 O ATOM 0 H SER A 18 3.548 -18.835 -12.407 1.00 0.00 H new ATOM 0 HA SER A 18 4.086 -18.433 -9.601 1.00 0.00 H new ATOM 0 HB2 SER A 18 6.059 -18.521 -10.842 1.00 0.00 H new ATOM 0 HB3 SER A 18 5.350 -17.740 -12.241 1.00 0.00 H new ATOM 0 HG SER A 18 6.794 -16.323 -11.083 1.00 0.00 H new ATOM 336 N GLU A 19 2.510 -16.169 -11.325 1.00 0.00 N ATOM 337 CA GLU A 19 1.793 -14.901 -11.226 1.00 0.00 C ATOM 338 C GLU A 19 0.799 -14.959 -10.080 1.00 0.00 C ATOM 339 O GLU A 19 0.397 -13.932 -9.533 1.00 0.00 O ATOM 340 CB GLU A 19 1.055 -14.620 -12.537 1.00 0.00 C ATOM 341 CG GLU A 19 0.321 -13.281 -12.444 1.00 0.00 C ATOM 342 CD GLU A 19 1.324 -12.131 -12.442 1.00 0.00 C ATOM 343 OE1 GLU A 19 2.473 -12.372 -12.776 1.00 0.00 O ATOM 344 OE2 GLU A 19 0.927 -11.026 -12.110 1.00 0.00 O ATOM 0 H GLU A 19 2.339 -16.688 -12.186 1.00 0.00 H new ATOM 0 HA GLU A 19 2.508 -14.100 -11.038 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.763 -14.600 -13.366 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.345 -15.421 -12.744 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.364 -13.174 -13.285 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.281 -13.250 -11.536 1.00 0.00 H new ATOM 351 N CYS A 20 0.416 -16.174 -9.719 1.00 0.00 N ATOM 352 CA CYS A 20 -0.527 -16.374 -8.630 1.00 0.00 C ATOM 353 C CYS A 20 0.193 -16.291 -7.288 1.00 0.00 C ATOM 354 O CYS A 20 -0.171 -15.491 -6.424 1.00 0.00 O ATOM 355 CB CYS A 20 -1.204 -17.737 -8.776 1.00 0.00 C ATOM 356 SG CYS A 20 -0.200 -19.011 -7.984 1.00 0.00 S ATOM 0 H CYS A 20 0.742 -17.033 -10.162 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.285 -15.592 -8.670 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.196 -17.710 -8.324 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.341 -17.973 -9.831 1.00 0.00 H new ATOM 361 N LEU A 21 1.222 -17.117 -7.125 1.00 0.00 N ATOM 362 CA LEU A 21 1.991 -17.126 -5.891 1.00 0.00 C ATOM 363 C LEU A 21 2.306 -15.698 -5.473 1.00 0.00 C ATOM 364 O LEU A 21 2.277 -15.364 -4.287 1.00 0.00 O ATOM 365 CB LEU A 21 3.292 -17.907 -6.092 1.00 0.00 C ATOM 366 CG LEU A 21 4.024 -18.046 -4.758 1.00 0.00 C ATOM 367 CD1 LEU A 21 3.390 -19.176 -3.941 1.00 0.00 C ATOM 368 CD2 LEU A 21 5.497 -18.370 -5.018 1.00 0.00 C ATOM 0 H LEU A 21 1.539 -17.784 -7.829 1.00 0.00 H new ATOM 0 HA LEU A 21 1.405 -17.608 -5.109 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.075 -18.893 -6.503 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.927 -17.394 -6.814 1.00 0.00 H new ATOM 0 HG LEU A 21 3.948 -17.111 -4.203 1.00 0.00 H new ATOM 0 HD11 LEU A 21 3.913 -19.275 -2.990 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.340 -18.947 -3.756 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.465 -20.112 -4.495 1.00 0.00 H new ATOM 0 HD21 LEU A 21 6.021 -18.470 -4.067 1.00 0.00 H new ATOM 0 HD22 LEU A 21 5.571 -19.305 -5.573 1.00 0.00 H new ATOM 0 HD23 LEU A 21 5.949 -17.566 -5.599 1.00 0.00 H new ATOM 380 N LYS A 22 2.587 -14.852 -6.460 1.00 0.00 N ATOM 381 CA LYS A 22 2.883 -13.455 -6.185 1.00 0.00 C ATOM 382 C LYS A 22 1.762 -12.862 -5.347 1.00 0.00 C ATOM 383 O LYS A 22 1.999 -12.065 -4.438 1.00 0.00 O ATOM 384 CB LYS A 22 3.014 -12.675 -7.495 1.00 0.00 C ATOM 385 CG LYS A 22 3.306 -11.202 -7.191 1.00 0.00 C ATOM 386 CD LYS A 22 2.269 -10.318 -7.888 1.00 0.00 C ATOM 387 CE LYS A 22 2.331 -8.904 -7.305 1.00 0.00 C ATOM 388 NZ LYS A 22 1.656 -8.888 -5.976 1.00 0.00 N ATOM 0 H LYS A 22 2.615 -15.108 -7.447 1.00 0.00 H new ATOM 0 HA LYS A 22 3.825 -13.388 -5.641 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.815 -13.097 -8.102 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.095 -12.762 -8.075 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.280 -11.030 -6.115 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.308 -10.942 -7.532 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.461 -10.290 -8.961 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.271 -10.735 -7.754 1.00 0.00 H new ATOM 0 HE2 LYS A 22 3.368 -8.586 -7.202 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.847 -8.199 -7.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.439 -7.907 -5.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 0.774 -9.436 -6.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.284 -9.310 -5.263 1.00 0.00 H new ATOM 402 N ALA A 23 0.538 -13.272 -5.660 1.00 0.00 N ATOM 403 CA ALA A 23 -0.629 -12.793 -4.931 1.00 0.00 C ATOM 404 C ALA A 23 -0.607 -13.316 -3.498 1.00 0.00 C ATOM 405 O ALA A 23 -1.121 -12.673 -2.583 1.00 0.00 O ATOM 406 CB ALA A 23 -1.911 -13.258 -5.629 1.00 0.00 C ATOM 0 H ALA A 23 0.329 -13.931 -6.410 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.605 -11.703 -4.912 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -2.778 -12.895 -5.077 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.936 -12.863 -6.645 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -1.932 -14.347 -5.663 1.00 0.00 H new ATOM 412 N CYS A 24 -0.001 -14.486 -3.311 1.00 0.00 N ATOM 413 CA CYS A 24 0.092 -15.087 -1.985 1.00 0.00 C ATOM 414 C CYS A 24 1.248 -14.471 -1.205 1.00 0.00 C ATOM 415 O CYS A 24 1.107 -14.137 -0.028 1.00 0.00 O ATOM 416 CB CYS A 24 0.300 -16.600 -2.102 1.00 0.00 C ATOM 417 SG CYS A 24 -0.340 -17.409 -0.612 1.00 0.00 S ATOM 0 H CYS A 24 0.430 -15.033 -4.056 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.840 -14.894 -1.453 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.212 -16.982 -2.985 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.359 -16.825 -2.225 1.00 0.00 H new ATOM 422 N ALA A 25 2.389 -14.316 -1.870 1.00 0.00 N ATOM 423 CA ALA A 25 3.561 -13.732 -1.229 1.00 0.00 C ATOM 424 C ALA A 25 3.266 -12.301 -0.791 1.00 0.00 C ATOM 425 O ALA A 25 3.994 -11.723 0.015 1.00 0.00 O ATOM 426 CB ALA A 25 4.745 -13.737 -2.198 1.00 0.00 C ATOM 0 H ALA A 25 2.526 -14.584 -2.844 1.00 0.00 H new ATOM 0 HA ALA A 25 3.810 -14.329 -0.352 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.616 -13.299 -1.711 1.00 0.00 H new ATOM 0 HB2 ALA A 25 4.971 -14.762 -2.491 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.493 -13.153 -3.083 1.00 0.00 H new ATOM 432 N THR A 26 2.187 -11.741 -1.328 1.00 0.00 N ATOM 433 CA THR A 26 1.794 -10.378 -0.990 1.00 0.00 C ATOM 434 C THR A 26 0.764 -10.389 0.134 1.00 0.00 C ATOM 435 O THR A 26 0.498 -9.361 0.758 1.00 0.00 O ATOM 436 CB THR A 26 1.204 -9.687 -2.222 1.00 0.00 C ATOM 437 OG1 THR A 26 2.120 -9.793 -3.304 1.00 0.00 O ATOM 438 CG2 THR A 26 0.947 -8.213 -1.912 1.00 0.00 C ATOM 0 H THR A 26 1.572 -12.207 -1.995 1.00 0.00 H new ATOM 0 HA THR A 26 2.676 -9.831 -0.656 1.00 0.00 H new ATOM 0 HB THR A 26 0.263 -10.166 -2.491 1.00 0.00 H new ATOM 0 HG1 THR A 26 1.916 -10.595 -3.828 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.527 -7.724 -2.791 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.245 -8.133 -1.082 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.885 -7.729 -1.641 1.00 0.00 H new ATOM 543 N ARG A 35 4.158 -15.640 6.549 1.00 0.00 N ATOM 544 CA ARG A 35 2.799 -16.069 6.238 1.00 0.00 C ATOM 545 C ARG A 35 2.819 -17.077 5.093 1.00 0.00 C ATOM 546 O ARG A 35 1.794 -17.670 4.756 1.00 0.00 O ATOM 547 CB ARG A 35 1.923 -14.868 5.868 1.00 0.00 C ATOM 548 CG ARG A 35 0.536 -15.046 6.482 1.00 0.00 C ATOM 549 CD ARG A 35 0.575 -14.592 7.941 1.00 0.00 C ATOM 550 NE ARG A 35 -0.519 -15.198 8.692 1.00 0.00 N ATOM 551 CZ ARG A 35 -0.684 -14.946 9.988 1.00 0.00 C ATOM 552 NH1 ARG A 35 -1.672 -15.497 10.638 1.00 0.00 N ATOM 553 NH2 ARG A 35 0.142 -14.150 10.609 1.00 0.00 N ATOM 0 HA ARG A 35 2.375 -16.543 7.123 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.378 -13.946 6.230 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.845 -14.780 4.784 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.199 -14.464 5.926 1.00 0.00 H new ATOM 0 HG3 ARG A 35 0.228 -16.090 6.421 1.00 0.00 H new ATOM 0 HD2 ARG A 35 1.529 -14.869 8.389 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.502 -13.506 7.992 1.00 0.00 H new ATOM 0 HE ARG A 35 -1.168 -15.825 8.216 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.317 -16.120 10.153 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -1.799 -15.304 11.632 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.915 -13.720 10.101 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.015 -13.957 11.603 1.00 0.00 H new ATOM 567 N ILE A 36 4.000 -17.275 4.508 1.00 0.00 N ATOM 568 CA ILE A 36 4.155 -18.225 3.412 1.00 0.00 C ATOM 569 C ILE A 36 5.516 -18.909 3.493 1.00 0.00 C ATOM 570 O ILE A 36 5.608 -20.092 3.812 1.00 0.00 O ATOM 571 CB ILE A 36 4.026 -17.525 2.054 1.00 0.00 C ATOM 572 CG1 ILE A 36 2.761 -16.663 2.026 1.00 0.00 C ATOM 573 CG2 ILE A 36 3.936 -18.575 0.947 1.00 0.00 C ATOM 574 CD1 ILE A 36 3.082 -15.261 2.542 1.00 0.00 C ATOM 0 H ILE A 36 4.858 -16.792 4.774 1.00 0.00 H new ATOM 0 HA ILE A 36 3.363 -18.969 3.504 1.00 0.00 H new ATOM 0 HB ILE A 36 4.899 -16.892 1.898 1.00 0.00 H new ATOM 0 HG12 ILE A 36 2.370 -16.606 1.010 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.985 -17.119 2.641 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.844 -18.078 -0.019 1.00 0.00 H new ATOM 0 HG22 ILE A 36 4.836 -19.190 0.955 1.00 0.00 H new ATOM 0 HG23 ILE A 36 3.064 -19.207 1.115 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.180 -14.650 2.521 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.452 -15.326 3.565 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.843 -14.806 1.909 1.00 0.00 H new ATOM 586 N GLN A 37 6.573 -18.164 3.190 1.00 0.00 N ATOM 587 CA GLN A 37 7.922 -18.723 3.220 1.00 0.00 C ATOM 588 C GLN A 37 8.048 -19.846 2.192 1.00 0.00 C ATOM 589 O GLN A 37 9.125 -20.077 1.640 1.00 0.00 O ATOM 590 CB GLN A 37 8.250 -19.253 4.618 1.00 0.00 C ATOM 591 CG GLN A 37 9.520 -20.100 4.555 1.00 0.00 C ATOM 592 CD GLN A 37 10.302 -19.961 5.857 1.00 0.00 C ATOM 593 OE1 GLN A 37 10.674 -18.854 6.243 1.00 0.00 O ATOM 594 NE2 GLN A 37 10.574 -21.026 6.561 1.00 0.00 N ATOM 0 H GLN A 37 6.525 -17.181 2.923 1.00 0.00 H new ATOM 0 HA GLN A 37 8.631 -17.933 2.971 1.00 0.00 H new ATOM 0 HB2 GLN A 37 8.388 -18.423 5.311 1.00 0.00 H new ATOM 0 HB3 GLN A 37 7.420 -19.850 4.997 1.00 0.00 H new ATOM 0 HG2 GLN A 37 9.262 -21.145 4.385 1.00 0.00 H new ATOM 0 HG3 GLN A 37 10.137 -19.783 3.714 1.00 0.00 H new ATOM 0 HE21 GLN A 37 10.264 -21.943 6.239 1.00 0.00 H new ATOM 0 HE22 GLN A 37 11.096 -20.941 7.433 1.00 0.00 H new ATOM 603 N GLU A 38 6.937 -20.530 1.930 1.00 0.00 N ATOM 604 CA GLU A 38 6.921 -21.611 0.958 1.00 0.00 C ATOM 605 C GLU A 38 5.491 -21.957 0.595 1.00 0.00 C ATOM 606 O GLU A 38 4.630 -22.101 1.464 1.00 0.00 O ATOM 607 CB GLU A 38 7.616 -22.846 1.515 1.00 0.00 C ATOM 608 CG GLU A 38 7.677 -23.933 0.439 1.00 0.00 C ATOM 609 CD GLU A 38 9.121 -24.145 -0.005 1.00 0.00 C ATOM 610 OE1 GLU A 38 9.849 -24.808 0.715 1.00 0.00 O ATOM 611 OE2 GLU A 38 9.476 -23.642 -1.058 1.00 0.00 O ATOM 0 H GLU A 38 6.038 -20.352 2.379 1.00 0.00 H new ATOM 0 HA GLU A 38 7.455 -21.279 0.067 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.623 -22.591 1.845 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.078 -23.215 2.388 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.267 -24.865 0.828 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.063 -23.646 -0.415 1.00 0.00 H new ATOM 618 N GLY A 39 5.247 -22.081 -0.692 1.00 0.00 N ATOM 619 CA GLY A 39 3.910 -22.401 -1.174 1.00 0.00 C ATOM 620 C GLY A 39 3.949 -23.028 -2.561 1.00 0.00 C ATOM 621 O GLY A 39 4.962 -22.966 -3.258 1.00 0.00 O ATOM 0 H GLY A 39 5.949 -21.967 -1.424 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.426 -23.086 -0.478 1.00 0.00 H new ATOM 0 HA3 GLY A 39 3.306 -21.494 -1.201 1.00 0.00 H new ATOM 625 N LYS A 40 2.830 -23.627 -2.955 1.00 0.00 N ATOM 626 CA LYS A 40 2.727 -24.261 -4.262 1.00 0.00 C ATOM 627 C LYS A 40 1.686 -23.533 -5.117 1.00 0.00 C ATOM 628 O LYS A 40 0.583 -23.259 -4.646 1.00 0.00 O ATOM 629 CB LYS A 40 2.313 -25.725 -4.098 1.00 0.00 C ATOM 630 CG LYS A 40 3.503 -26.538 -3.586 1.00 0.00 C ATOM 631 CD LYS A 40 4.355 -27.001 -4.769 1.00 0.00 C ATOM 632 CE LYS A 40 5.397 -28.008 -4.278 1.00 0.00 C ATOM 633 NZ LYS A 40 6.316 -27.341 -3.312 1.00 0.00 N ATOM 0 H LYS A 40 1.984 -23.686 -2.388 1.00 0.00 H new ATOM 0 HA LYS A 40 3.698 -24.210 -4.755 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.479 -25.802 -3.400 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.969 -26.126 -5.051 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.104 -25.934 -2.907 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.151 -27.400 -3.019 1.00 0.00 H new ATOM 0 HD2 LYS A 40 3.723 -27.457 -5.531 1.00 0.00 H new ATOM 0 HD3 LYS A 40 4.848 -26.147 -5.233 1.00 0.00 H new ATOM 0 HE2 LYS A 40 4.903 -28.855 -3.801 1.00 0.00 H new ATOM 0 HE3 LYS A 40 5.963 -28.402 -5.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 7.145 -27.947 -3.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 6.626 -26.428 -3.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 5.819 -27.182 -2.413 1.00 0.00 H new ATOM 647 N PRO A 41 1.996 -23.221 -6.353 1.00 0.00 N ATOM 648 CA PRO A 41 1.051 -22.525 -7.265 1.00 0.00 C ATOM 649 C PRO A 41 0.268 -23.497 -8.148 1.00 0.00 C ATOM 650 O PRO A 41 0.618 -24.671 -8.273 1.00 0.00 O ATOM 651 CB PRO A 41 2.003 -21.705 -8.116 1.00 0.00 C ATOM 652 CG PRO A 41 3.175 -22.610 -8.311 1.00 0.00 C ATOM 653 CD PRO A 41 3.284 -23.460 -7.035 1.00 0.00 C ATOM 0 HA PRO A 41 0.290 -21.954 -6.733 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.550 -21.426 -9.067 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.291 -20.780 -7.616 1.00 0.00 H new ATOM 0 HG2 PRO A 41 3.036 -23.242 -9.188 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.087 -22.035 -8.474 1.00 0.00 H new ATOM 0 HD2 PRO A 41 3.426 -24.516 -7.266 1.00 0.00 H new ATOM 0 HD3 PRO A 41 4.128 -23.152 -6.418 1.00 0.00 H new ATOM 661 N GLY A 42 -0.792 -22.982 -8.750 1.00 0.00 N ATOM 662 CA GLY A 42 -1.650 -23.770 -9.626 1.00 0.00 C ATOM 663 C GLY A 42 -2.495 -22.850 -10.505 1.00 0.00 C ATOM 664 O GLY A 42 -2.591 -21.651 -10.245 1.00 0.00 O ATOM 0 H GLY A 42 -1.083 -22.010 -8.647 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.041 -24.424 -10.251 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.299 -24.412 -9.030 1.00 0.00 H new ATOM 668 N PHE A 43 -3.103 -23.413 -11.544 1.00 0.00 N ATOM 669 CA PHE A 43 -3.929 -22.622 -12.451 1.00 0.00 C ATOM 670 C PHE A 43 -5.361 -22.523 -11.929 1.00 0.00 C ATOM 671 O PHE A 43 -5.995 -23.535 -11.632 1.00 0.00 O ATOM 672 CB PHE A 43 -3.928 -23.253 -13.845 1.00 0.00 C ATOM 673 CG PHE A 43 -3.978 -24.757 -13.722 1.00 0.00 C ATOM 674 CD1 PHE A 43 -2.835 -25.467 -13.335 1.00 0.00 C ATOM 675 CD2 PHE A 43 -5.168 -25.442 -13.997 1.00 0.00 C ATOM 676 CE1 PHE A 43 -2.882 -26.862 -13.223 1.00 0.00 C ATOM 677 CE2 PHE A 43 -5.215 -26.836 -13.885 1.00 0.00 C ATOM 678 CZ PHE A 43 -4.072 -27.547 -13.498 1.00 0.00 C ATOM 0 H PHE A 43 -3.041 -24.404 -11.778 1.00 0.00 H new ATOM 0 HA PHE A 43 -3.510 -21.617 -12.510 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -4.785 -22.896 -14.417 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -3.033 -22.952 -14.390 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -1.917 -24.939 -13.123 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -6.050 -24.894 -14.296 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -2.000 -27.410 -12.924 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -6.133 -27.364 -14.097 1.00 0.00 H new ATOM 0 HZ PHE A 43 -4.108 -28.623 -13.412 1.00 0.00 H new ATOM 688 N PHE A 44 -5.863 -21.296 -11.817 1.00 0.00 N ATOM 689 CA PHE A 44 -7.221 -21.076 -11.325 1.00 0.00 C ATOM 690 C PHE A 44 -7.235 -21.039 -9.803 1.00 0.00 C ATOM 691 O PHE A 44 -8.288 -20.881 -9.186 1.00 0.00 O ATOM 692 CB PHE A 44 -8.138 -22.199 -11.812 1.00 0.00 C ATOM 693 CG PHE A 44 -9.561 -21.698 -11.897 1.00 0.00 C ATOM 694 CD1 PHE A 44 -9.941 -20.838 -12.935 1.00 0.00 C ATOM 695 CD2 PHE A 44 -10.503 -22.097 -10.939 1.00 0.00 C ATOM 696 CE1 PHE A 44 -11.260 -20.377 -13.015 1.00 0.00 C ATOM 697 CE2 PHE A 44 -11.822 -21.635 -11.020 1.00 0.00 C ATOM 698 CZ PHE A 44 -12.201 -20.776 -12.058 1.00 0.00 C ATOM 0 H PHE A 44 -5.355 -20.445 -12.058 1.00 0.00 H new ATOM 0 HA PHE A 44 -7.577 -20.120 -11.708 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -7.808 -22.552 -12.789 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -8.082 -23.048 -11.131 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -9.216 -20.530 -13.674 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -10.211 -22.761 -10.138 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -11.552 -19.713 -13.815 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -12.548 -21.942 -10.281 1.00 0.00 H new ATOM 0 HZ PHE A 44 -13.219 -20.421 -12.121 1.00 0.00 H new ATOM 708 N LYS A 45 -6.060 -21.193 -9.205 1.00 0.00 N ATOM 709 CA LYS A 45 -5.941 -21.183 -7.754 1.00 0.00 C ATOM 710 C LYS A 45 -4.496 -21.428 -7.342 1.00 0.00 C ATOM 711 O LYS A 45 -3.649 -21.739 -8.180 1.00 0.00 O ATOM 712 CB LYS A 45 -6.820 -22.277 -7.152 1.00 0.00 C ATOM 713 CG LYS A 45 -6.363 -23.640 -7.677 1.00 0.00 C ATOM 714 CD LYS A 45 -7.396 -24.705 -7.305 1.00 0.00 C ATOM 715 CE LYS A 45 -6.798 -26.098 -7.509 1.00 0.00 C ATOM 716 NZ LYS A 45 -7.699 -26.902 -8.383 1.00 0.00 N ATOM 0 H LYS A 45 -5.179 -21.326 -9.701 1.00 0.00 H new ATOM 0 HA LYS A 45 -6.263 -20.208 -7.388 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.756 -22.253 -6.064 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.864 -22.105 -7.413 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.239 -23.601 -8.759 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -5.392 -23.897 -7.254 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -7.704 -24.580 -6.267 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -8.289 -24.589 -7.919 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -5.810 -26.019 -7.962 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.669 -26.594 -6.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -7.293 -27.849 -8.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -8.633 -26.988 -7.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -7.801 -26.430 -9.304 1.00 0.00 H new ATOM 730 N CYS A 46 -4.220 -21.298 -6.048 1.00 0.00 N ATOM 731 CA CYS A 46 -2.870 -21.519 -5.547 1.00 0.00 C ATOM 732 C CYS A 46 -2.874 -21.716 -4.039 1.00 0.00 C ATOM 733 O CYS A 46 -3.611 -21.049 -3.311 1.00 0.00 O ATOM 734 CB CYS A 46 -1.976 -20.339 -5.918 1.00 0.00 C ATOM 735 SG CYS A 46 -1.514 -20.500 -7.656 1.00 0.00 S ATOM 0 H CYS A 46 -4.905 -21.044 -5.336 1.00 0.00 H new ATOM 0 HA CYS A 46 -2.478 -22.426 -6.008 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -2.500 -19.398 -5.750 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -1.086 -20.324 -5.289 1.00 0.00 H new ATOM 740 N THR A 47 -2.047 -22.647 -3.581 1.00 0.00 N ATOM 741 CA THR A 47 -1.957 -22.944 -2.156 1.00 0.00 C ATOM 742 C THR A 47 -0.586 -22.573 -1.605 1.00 0.00 C ATOM 743 O THR A 47 0.439 -22.832 -2.235 1.00 0.00 O ATOM 744 CB THR A 47 -2.214 -24.435 -1.921 1.00 0.00 C ATOM 745 OG1 THR A 47 -1.356 -25.196 -2.760 1.00 0.00 O ATOM 746 CG2 THR A 47 -3.672 -24.758 -2.248 1.00 0.00 C ATOM 0 H THR A 47 -1.432 -23.207 -4.171 1.00 0.00 H new ATOM 0 HA THR A 47 -2.711 -22.352 -1.637 1.00 0.00 H new ATOM 0 HB THR A 47 -2.016 -24.682 -0.878 1.00 0.00 H new ATOM 0 HG1 THR A 47 -1.516 -26.151 -2.611 1.00 0.00 H new ATOM 0 HG21 THR A 47 -3.856 -25.819 -2.081 1.00 0.00 H new ATOM 0 HG22 THR A 47 -4.328 -24.171 -1.605 1.00 0.00 H new ATOM 0 HG23 THR A 47 -3.873 -24.515 -3.291 1.00 0.00 H new ATOM 754 N CYS A 48 -0.578 -21.974 -0.418 1.00 0.00 N ATOM 755 CA CYS A 48 0.670 -21.581 0.225 1.00 0.00 C ATOM 756 C CYS A 48 0.611 -21.905 1.714 1.00 0.00 C ATOM 757 O CYS A 48 -0.463 -21.885 2.318 1.00 0.00 O ATOM 758 CB CYS A 48 0.926 -20.082 0.028 1.00 0.00 C ATOM 759 SG CYS A 48 -0.341 -19.380 -1.060 1.00 0.00 S ATOM 0 H CYS A 48 -1.418 -21.751 0.116 1.00 0.00 H new ATOM 0 HA CYS A 48 1.488 -22.138 -0.232 1.00 0.00 H new ATOM 0 HB2 CYS A 48 0.914 -19.572 0.991 1.00 0.00 H new ATOM 0 HB3 CYS A 48 1.915 -19.926 -0.403 1.00 0.00 H new ATOM 764 N TYR A 49 1.763 -22.204 2.304 1.00 0.00 N ATOM 765 CA TYR A 49 1.814 -22.530 3.724 1.00 0.00 C ATOM 766 C TYR A 49 2.753 -21.579 4.447 1.00 0.00 C ATOM 767 O TYR A 49 3.734 -21.122 3.874 1.00 0.00 O ATOM 768 CB TYR A 49 2.306 -23.967 3.911 1.00 0.00 C ATOM 769 CG TYR A 49 1.385 -24.915 3.183 1.00 0.00 C ATOM 770 CD1 TYR A 49 1.514 -25.090 1.801 1.00 0.00 C ATOM 771 CD2 TYR A 49 0.404 -25.623 3.889 1.00 0.00 C ATOM 772 CE1 TYR A 49 0.663 -25.970 1.124 1.00 0.00 C ATOM 773 CE2 TYR A 49 -0.448 -26.505 3.212 1.00 0.00 C ATOM 774 CZ TYR A 49 -0.317 -26.677 1.829 1.00 0.00 C ATOM 775 OH TYR A 49 -1.156 -27.545 1.160 1.00 0.00 O ATOM 0 H TYR A 49 2.665 -22.227 1.827 1.00 0.00 H new ATOM 0 HA TYR A 49 0.812 -22.431 4.141 1.00 0.00 H new ATOM 0 HB2 TYR A 49 3.322 -24.067 3.530 1.00 0.00 H new ATOM 0 HB3 TYR A 49 2.337 -24.217 4.972 1.00 0.00 H new ATOM 0 HD1 TYR A 49 2.271 -24.545 1.256 1.00 0.00 H new ATOM 0 HD2 TYR A 49 0.304 -25.489 4.956 1.00 0.00 H new ATOM 0 HE1 TYR A 49 0.763 -26.104 0.057 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -1.204 -27.051 3.756 1.00 0.00 H new ATOM 0 HH TYR A 49 -1.777 -27.956 1.797 1.00 0.00 H new ATOM 785 N PHE A 50 2.450 -21.284 5.707 1.00 0.00 N ATOM 786 CA PHE A 50 3.294 -20.381 6.484 1.00 0.00 C ATOM 787 C PHE A 50 4.220 -21.172 7.402 1.00 0.00 C ATOM 788 O PHE A 50 3.806 -21.647 8.460 1.00 0.00 O ATOM 789 CB PHE A 50 2.430 -19.432 7.319 1.00 0.00 C ATOM 790 CG PHE A 50 3.301 -18.674 8.297 1.00 0.00 C ATOM 791 CD1 PHE A 50 2.952 -18.626 9.653 1.00 0.00 C ATOM 792 CD2 PHE A 50 4.453 -18.015 7.848 1.00 0.00 C ATOM 793 CE1 PHE A 50 3.756 -17.919 10.558 1.00 0.00 C ATOM 794 CE2 PHE A 50 5.256 -17.310 8.754 1.00 0.00 C ATOM 795 CZ PHE A 50 4.906 -17.263 10.108 1.00 0.00 C ATOM 0 H PHE A 50 1.639 -21.650 6.206 1.00 0.00 H new ATOM 0 HA PHE A 50 3.898 -19.797 5.790 1.00 0.00 H new ATOM 0 HB2 PHE A 50 1.906 -18.733 6.667 1.00 0.00 H new ATOM 0 HB3 PHE A 50 1.669 -19.997 7.857 1.00 0.00 H new ATOM 0 HD1 PHE A 50 2.064 -19.133 10.001 1.00 0.00 H new ATOM 0 HD2 PHE A 50 4.722 -18.051 6.803 1.00 0.00 H new ATOM 0 HE1 PHE A 50 3.487 -17.881 11.603 1.00 0.00 H new ATOM 0 HE2 PHE A 50 6.145 -16.803 8.408 1.00 0.00 H new ATOM 0 HZ PHE A 50 5.525 -16.719 10.806 1.00 0.00 H new ATOM 805 N THR A 51 5.474 -21.310 6.987 1.00 0.00 N ATOM 806 CA THR A 51 6.457 -22.045 7.776 1.00 0.00 C ATOM 807 C THR A 51 6.109 -21.992 9.262 1.00 0.00 C ATOM 808 O THR A 51 6.557 -21.099 9.981 1.00 0.00 O ATOM 809 CB THR A 51 7.853 -21.454 7.557 1.00 0.00 C ATOM 810 OG1 THR A 51 8.823 -22.301 8.157 1.00 0.00 O ATOM 811 CG2 THR A 51 7.926 -20.064 8.188 1.00 0.00 C ATOM 0 H THR A 51 5.833 -20.925 6.113 1.00 0.00 H new ATOM 0 HA THR A 51 6.446 -23.085 7.450 1.00 0.00 H new ATOM 0 HB THR A 51 8.051 -21.375 6.488 1.00 0.00 H new ATOM 0 HG1 THR A 51 9.420 -21.766 8.721 1.00 0.00 H new ATOM 0 HG21 THR A 51 8.920 -19.645 8.031 1.00 0.00 H new ATOM 0 HG22 THR A 51 7.182 -19.415 7.726 1.00 0.00 H new ATOM 0 HG23 THR A 51 7.728 -20.139 9.257 1.00 0.00 H new ATOM 819 N THR A 52 5.313 -22.956 9.714 1.00 0.00 N ATOM 820 CA THR A 52 4.915 -23.012 11.117 1.00 0.00 C ATOM 821 C THR A 52 4.591 -24.446 11.523 1.00 0.00 C ATOM 822 O THR A 52 3.527 -24.968 11.192 1.00 0.00 O ATOM 823 CB THR A 52 3.688 -22.130 11.353 1.00 0.00 C ATOM 824 OG1 THR A 52 2.761 -22.319 10.296 1.00 0.00 O ATOM 825 CG2 THR A 52 4.114 -20.663 11.408 1.00 0.00 C ATOM 0 H THR A 52 4.933 -23.704 9.134 1.00 0.00 H new ATOM 0 HA THR A 52 5.745 -22.648 11.722 1.00 0.00 H new ATOM 0 HB THR A 52 3.220 -22.404 12.299 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.123 -21.935 9.470 1.00 0.00 H new ATOM 0 HG21 THR A 52 3.238 -20.036 11.576 1.00 0.00 H new ATOM 0 HG22 THR A 52 4.824 -20.521 12.223 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.584 -20.385 10.464 1.00 0.00 H new