USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 462 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 24 THR OG1 : rot 119:sc= 1.23 USER MOD Set 1.2: A 33 THR OG1 : rot 100:sc= 1.56 USER MOD Single : A 21 LYS NZ :NH3+ -173:sc= 0.285 (180deg=-0.0343) USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0519 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.284 K(o=-0.28,f=-3.7!) USER MOD Single : A 40 THR OG1 : rot -78:sc= 1.34 USER MOD Single : A 46 GLN : amide:sc= -8.5! C(o=-8.5!,f=-2.2!) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc=-0.000665 USER MOD Single : A 53 GLN : amide:sc= -2.52! C(o=-2.5!,f=-12!) USER MOD Single : A 56 LYS NZ :NH3+ -172:sc= 1.11 (180deg=0.979) USER MOD Single : A 57 THR OG1 : rot -170:sc= 0.102 USER MOD Single : A 59 GLN : amide:sc= 1.14 K(o=1.1,f=-0.025) USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 69 THR OG1 : rot 72:sc= 1.27 USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD Single : A 76 LYS NZ :NH3+ 143:sc= 0.107 (180deg=0) USER MOD Single : A 79 CYS SG : rot 64:sc= 1.25 USER MOD Single : A 84 ASN : amide:sc= 0.918 K(o=0.92,f=-9!) USER MOD ----------------------------------------------------------------- ATOM 28 N LEU A 20 -11.487 0.547 -5.449 1.00 0.00 N ATOM 29 CA LEU A 20 -10.755 -0.645 -5.041 1.00 0.00 C ATOM 30 C LEU A 20 -10.504 -0.593 -3.538 1.00 0.00 C ATOM 31 O LEU A 20 -10.325 0.489 -2.975 1.00 0.00 O ATOM 32 CB LEU A 20 -9.427 -0.755 -5.798 1.00 0.00 C ATOM 33 CG LEU A 20 -8.697 -2.090 -5.635 1.00 0.00 C ATOM 34 CD1 LEU A 20 -9.503 -3.219 -6.259 1.00 0.00 C ATOM 35 CD2 LEU A 20 -7.311 -2.024 -6.252 1.00 0.00 C ATOM 0 HA LEU A 20 -11.352 -1.525 -5.280 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.616 -0.589 -6.859 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.768 0.046 -5.462 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.588 -2.290 -4.569 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -8.968 -4.160 -6.133 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.475 -3.286 -5.770 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.644 -3.021 -7.322 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.810 -2.984 -6.125 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -7.396 -1.797 -7.315 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.731 -1.244 -5.760 1.00 0.00 H new ATOM 47 N LYS A 21 -10.504 -1.747 -2.885 1.00 0.00 N ATOM 48 CA LYS A 21 -10.396 -1.784 -1.439 1.00 0.00 C ATOM 49 C LYS A 21 -9.100 -2.441 -0.978 1.00 0.00 C ATOM 50 O LYS A 21 -8.881 -3.633 -1.184 1.00 0.00 O ATOM 51 CB LYS A 21 -11.587 -2.542 -0.872 1.00 0.00 C ATOM 52 CG LYS A 21 -12.912 -2.019 -1.385 1.00 0.00 C ATOM 53 CD LYS A 21 -14.049 -2.964 -1.064 1.00 0.00 C ATOM 54 CE LYS A 21 -13.889 -4.304 -1.764 1.00 0.00 C ATOM 55 NZ LYS A 21 -13.705 -4.158 -3.236 1.00 0.00 N ATOM 0 H LYS A 21 -10.577 -2.661 -3.332 1.00 0.00 H new ATOM 0 HA LYS A 21 -10.388 -0.757 -1.073 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -11.495 -3.598 -1.127 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.571 -2.474 0.216 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -13.114 -1.043 -0.943 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -12.853 -1.874 -2.464 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.097 -3.121 0.014 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.994 -2.509 -1.362 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.032 -4.830 -1.344 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.767 -4.919 -1.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.719 -5.097 -3.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.475 -3.577 -3.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.792 -3.697 -3.428 1.00 0.00 H new ATOM 69 N CYS A 22 -8.254 -1.659 -0.341 1.00 0.00 N ATOM 70 CA CYS A 22 -7.030 -2.188 0.232 1.00 0.00 C ATOM 71 C CYS A 22 -6.901 -1.749 1.680 1.00 0.00 C ATOM 72 O CYS A 22 -7.660 -0.898 2.146 1.00 0.00 O ATOM 73 CB CYS A 22 -5.813 -1.737 -0.576 1.00 0.00 C ATOM 74 SG CYS A 22 -5.509 -2.734 -2.069 1.00 0.00 S ATOM 0 H CYS A 22 -8.389 -0.657 -0.206 1.00 0.00 H new ATOM 0 HA CYS A 22 -7.073 -3.277 0.197 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.948 -0.696 -0.868 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.930 -1.777 0.062 1.00 0.00 H new ATOM 79 N PHE A 23 -5.958 -2.346 2.394 1.00 0.00 N ATOM 80 CA PHE A 23 -5.740 -1.979 3.781 1.00 0.00 C ATOM 81 C PHE A 23 -5.021 -0.643 3.865 1.00 0.00 C ATOM 82 O PHE A 23 -4.036 -0.416 3.163 1.00 0.00 O ATOM 83 CB PHE A 23 -4.920 -3.048 4.506 1.00 0.00 C ATOM 84 CG PHE A 23 -5.612 -4.376 4.631 1.00 0.00 C ATOM 85 CD1 PHE A 23 -6.434 -4.643 5.714 1.00 0.00 C ATOM 86 CD2 PHE A 23 -5.434 -5.361 3.671 1.00 0.00 C ATOM 87 CE1 PHE A 23 -7.065 -5.865 5.838 1.00 0.00 C ATOM 88 CE2 PHE A 23 -6.064 -6.585 3.789 1.00 0.00 C ATOM 89 CZ PHE A 23 -6.881 -6.837 4.875 1.00 0.00 C ATOM 0 H PHE A 23 -5.340 -3.077 2.040 1.00 0.00 H new ATOM 0 HA PHE A 23 -6.713 -1.897 4.264 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.979 -3.190 3.975 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.672 -2.685 5.503 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -6.583 -3.886 6.470 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.796 -5.169 2.821 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.702 -6.060 6.688 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -5.918 -7.343 3.034 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.375 -7.793 4.970 1.00 0.00 H new ATOM 99 N THR A 24 -5.530 0.236 4.703 1.00 0.00 N ATOM 100 CA THR A 24 -4.898 1.516 4.951 1.00 0.00 C ATOM 101 C THR A 24 -4.761 1.724 6.455 1.00 0.00 C ATOM 102 O THR A 24 -5.689 1.437 7.211 1.00 0.00 O ATOM 103 CB THR A 24 -5.707 2.672 4.326 1.00 0.00 C ATOM 104 OG1 THR A 24 -5.881 2.440 2.922 1.00 0.00 O ATOM 105 CG2 THR A 24 -5.009 4.010 4.533 1.00 0.00 C ATOM 0 H THR A 24 -6.390 0.085 5.230 1.00 0.00 H new ATOM 0 HA THR A 24 -3.912 1.514 4.486 1.00 0.00 H new ATOM 0 HB THR A 24 -6.678 2.709 4.820 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.837 2.365 2.719 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.604 4.804 4.082 1.00 0.00 H new ATOM 0 HG22 THR A 24 -4.898 4.201 5.600 1.00 0.00 H new ATOM 0 HG23 THR A 24 -4.025 3.983 4.065 1.00 0.00 H new ATOM 113 N ARG A 25 -3.599 2.186 6.891 1.00 0.00 N ATOM 114 CA ARG A 25 -3.363 2.347 8.315 1.00 0.00 C ATOM 115 C ARG A 25 -3.905 3.681 8.808 1.00 0.00 C ATOM 116 O ARG A 25 -3.375 4.744 8.484 1.00 0.00 O ATOM 117 CB ARG A 25 -1.869 2.232 8.624 1.00 0.00 C ATOM 118 CG ARG A 25 -1.556 2.158 10.110 1.00 0.00 C ATOM 119 CD ARG A 25 -0.118 1.732 10.346 1.00 0.00 C ATOM 120 NE ARG A 25 0.176 1.504 11.762 1.00 0.00 N ATOM 121 CZ ARG A 25 1.390 1.628 12.303 1.00 0.00 C ATOM 122 NH1 ARG A 25 2.420 2.006 11.552 1.00 0.00 N ATOM 123 NH2 ARG A 25 1.577 1.377 13.593 1.00 0.00 N ATOM 0 H ARG A 25 -2.818 2.452 6.291 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.891 1.551 8.839 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -1.473 1.343 8.134 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -1.351 3.090 8.195 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -1.730 3.131 10.570 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.232 1.451 10.592 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.083 0.819 9.785 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.553 2.499 9.958 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.595 1.234 12.373 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.283 2.202 10.560 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.347 2.100 11.968 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.791 1.088 14.175 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.507 1.473 14.002 1.00 0.00 H new ATOM 182 N ARG A 30 -5.258 -0.885 11.211 1.00 0.00 N ATOM 183 CA ARG A 30 -5.266 -0.995 9.763 1.00 0.00 C ATOM 184 C ARG A 30 -6.546 -1.659 9.283 1.00 0.00 C ATOM 185 O ARG A 30 -6.779 -2.838 9.543 1.00 0.00 O ATOM 186 CB ARG A 30 -4.050 -1.786 9.291 1.00 0.00 C ATOM 187 CG ARG A 30 -2.756 -1.023 9.472 1.00 0.00 C ATOM 188 CD ARG A 30 -1.553 -1.836 9.045 1.00 0.00 C ATOM 189 NE ARG A 30 -1.125 -2.793 10.063 1.00 0.00 N ATOM 190 CZ ARG A 30 -0.295 -3.802 9.809 1.00 0.00 C ATOM 191 NH1 ARG A 30 -0.013 -4.122 8.552 1.00 0.00 N ATOM 192 NH2 ARG A 30 0.208 -4.530 10.798 1.00 0.00 N ATOM 0 HA ARG A 30 -5.221 0.008 9.339 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.995 -2.725 9.843 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.173 -2.042 8.239 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.795 -0.101 8.892 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -2.647 -0.737 10.518 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.790 -2.372 8.126 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.727 -1.162 8.817 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.479 -2.683 11.013 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.432 -3.595 7.785 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.623 -4.894 8.353 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.041 -4.319 11.764 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.843 -5.301 10.592 1.00 0.00 H new ATOM 206 N THR A 31 -7.363 -0.907 8.568 1.00 0.00 N ATOM 207 CA THR A 31 -8.633 -1.427 8.094 1.00 0.00 C ATOM 208 C THR A 31 -8.703 -1.384 6.566 1.00 0.00 C ATOM 209 O THR A 31 -7.787 -0.888 5.904 1.00 0.00 O ATOM 210 CB THR A 31 -9.821 -0.646 8.703 1.00 0.00 C ATOM 211 OG1 THR A 31 -11.054 -1.341 8.457 1.00 0.00 O ATOM 212 CG2 THR A 31 -9.913 0.763 8.128 1.00 0.00 C ATOM 0 H THR A 31 -7.172 0.060 8.304 1.00 0.00 H new ATOM 0 HA THR A 31 -8.704 -2.465 8.418 1.00 0.00 H new ATOM 0 HB THR A 31 -9.649 -0.572 9.777 1.00 0.00 H new ATOM 0 HG1 THR A 31 -11.797 -0.837 8.849 1.00 0.00 H new ATOM 0 HG21 THR A 31 -10.758 1.285 8.577 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.994 1.306 8.347 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.053 0.707 7.048 1.00 0.00 H new ATOM 220 N VAL A 32 -9.788 -1.909 6.015 1.00 0.00 N ATOM 221 CA VAL A 32 -9.966 -1.917 4.570 1.00 0.00 C ATOM 222 C VAL A 32 -10.682 -0.656 4.115 1.00 0.00 C ATOM 223 O VAL A 32 -11.830 -0.417 4.491 1.00 0.00 O ATOM 224 CB VAL A 32 -10.789 -3.139 4.103 1.00 0.00 C ATOM 225 CG1 VAL A 32 -10.980 -3.119 2.594 1.00 0.00 C ATOM 226 CG2 VAL A 32 -10.132 -4.438 4.538 1.00 0.00 C ATOM 0 H VAL A 32 -10.553 -2.332 6.541 1.00 0.00 H new ATOM 0 HA VAL A 32 -8.971 -1.967 4.129 1.00 0.00 H new ATOM 0 HB VAL A 32 -11.770 -3.079 4.575 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -11.562 -3.989 2.289 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -11.508 -2.210 2.306 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -10.007 -3.144 2.104 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -10.732 -5.281 4.196 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -9.134 -4.504 4.105 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -10.058 -4.462 5.625 1.00 0.00 H new ATOM 236 N THR A 33 -10.010 0.154 3.317 1.00 0.00 N ATOM 237 CA THR A 33 -10.653 1.326 2.763 1.00 0.00 C ATOM 238 C THR A 33 -10.945 1.130 1.287 1.00 0.00 C ATOM 239 O THR A 33 -10.168 0.506 0.564 1.00 0.00 O ATOM 240 CB THR A 33 -9.803 2.595 2.936 1.00 0.00 C ATOM 241 OG1 THR A 33 -8.512 2.413 2.334 1.00 0.00 O ATOM 242 CG2 THR A 33 -9.640 2.945 4.407 1.00 0.00 C ATOM 0 H THR A 33 -9.036 0.024 3.043 1.00 0.00 H new ATOM 0 HA THR A 33 -11.584 1.457 3.315 1.00 0.00 H new ATOM 0 HB THR A 33 -10.319 3.417 2.440 1.00 0.00 H new ATOM 0 HG1 THR A 33 -8.501 2.835 1.450 1.00 0.00 H new ATOM 0 HG21 THR A 33 -9.035 3.847 4.502 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.620 3.118 4.851 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.148 2.122 4.925 1.00 0.00 H new ATOM 250 N THR A 34 -12.071 1.656 0.856 1.00 0.00 N ATOM 251 CA THR A 34 -12.431 1.623 -0.543 1.00 0.00 C ATOM 252 C THR A 34 -12.079 2.960 -1.191 1.00 0.00 C ATOM 253 O THR A 34 -12.664 3.996 -0.871 1.00 0.00 O ATOM 254 CB THR A 34 -13.933 1.300 -0.706 1.00 0.00 C ATOM 255 OG1 THR A 34 -14.364 1.541 -2.048 1.00 0.00 O ATOM 256 CG2 THR A 34 -14.769 2.114 0.270 1.00 0.00 C ATOM 0 H THR A 34 -12.755 2.114 1.458 1.00 0.00 H new ATOM 0 HA THR A 34 -11.868 0.835 -1.044 1.00 0.00 H new ATOM 0 HB THR A 34 -14.074 0.242 -0.484 1.00 0.00 H new ATOM 0 HG1 THR A 34 -15.317 1.328 -2.129 1.00 0.00 H new ATOM 0 HG21 THR A 34 -15.823 1.870 0.137 1.00 0.00 H new ATOM 0 HG22 THR A 34 -14.468 1.879 1.291 1.00 0.00 H new ATOM 0 HG23 THR A 34 -14.616 3.177 0.082 1.00 0.00 H new ATOM 264 N CYS A 35 -11.104 2.934 -2.079 1.00 0.00 N ATOM 265 CA CYS A 35 -10.568 4.157 -2.648 1.00 0.00 C ATOM 266 C CYS A 35 -10.941 4.291 -4.122 1.00 0.00 C ATOM 267 O CYS A 35 -11.364 3.325 -4.750 1.00 0.00 O ATOM 268 CB CYS A 35 -9.056 4.184 -2.443 1.00 0.00 C ATOM 269 SG CYS A 35 -8.571 3.968 -0.698 1.00 0.00 S ATOM 0 H CYS A 35 -10.666 2.079 -2.423 1.00 0.00 H new ATOM 0 HA CYS A 35 -11.007 5.014 -2.137 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -8.599 3.396 -3.042 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -8.662 5.132 -2.810 1.00 0.00 H new ATOM 274 N ALA A 36 -10.776 5.496 -4.659 1.00 0.00 N ATOM 275 CA ALA A 36 -11.285 5.824 -5.987 1.00 0.00 C ATOM 276 C ALA A 36 -10.403 5.277 -7.115 1.00 0.00 C ATOM 277 O ALA A 36 -9.405 4.594 -6.868 1.00 0.00 O ATOM 278 CB ALA A 36 -11.458 7.328 -6.108 1.00 0.00 C ATOM 0 H ALA A 36 -10.292 6.264 -4.193 1.00 0.00 H new ATOM 0 HA ALA A 36 -12.253 5.336 -6.100 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -11.838 7.572 -7.100 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -12.164 7.675 -5.353 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -10.496 7.818 -5.957 1.00 0.00 H new ATOM 284 N GLU A 37 -10.775 5.618 -8.350 1.00 0.00 N ATOM 285 CA GLU A 37 -10.218 4.980 -9.539 1.00 0.00 C ATOM 286 C GLU A 37 -8.736 5.291 -9.745 1.00 0.00 C ATOM 287 O GLU A 37 -7.997 4.456 -10.272 1.00 0.00 O ATOM 288 CB GLU A 37 -11.010 5.415 -10.770 1.00 0.00 C ATOM 289 CG GLU A 37 -12.475 5.010 -10.731 1.00 0.00 C ATOM 290 CD GLU A 37 -12.671 3.506 -10.736 1.00 0.00 C ATOM 291 OE1 GLU A 37 -12.428 2.861 -9.693 1.00 0.00 O ATOM 292 OE2 GLU A 37 -13.106 2.958 -11.770 1.00 0.00 O ATOM 0 H GLU A 37 -11.467 6.340 -8.551 1.00 0.00 H new ATOM 0 HA GLU A 37 -10.299 3.903 -9.392 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -10.945 6.499 -10.868 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -10.547 4.986 -11.659 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -12.939 5.429 -9.838 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -12.989 5.441 -11.590 1.00 0.00 H new ATOM 299 N GLU A 38 -8.306 6.488 -9.348 1.00 0.00 N ATOM 300 CA GLU A 38 -6.894 6.865 -9.452 1.00 0.00 C ATOM 301 C GLU A 38 -6.062 5.827 -8.729 1.00 0.00 C ATOM 302 O GLU A 38 -5.034 5.353 -9.218 1.00 0.00 O ATOM 303 CB GLU A 38 -6.581 8.223 -8.793 1.00 0.00 C ATOM 304 CG GLU A 38 -7.702 9.247 -8.784 1.00 0.00 C ATOM 305 CD GLU A 38 -8.848 8.853 -7.881 1.00 0.00 C ATOM 306 OE1 GLU A 38 -8.682 8.913 -6.644 1.00 0.00 O ATOM 307 OE2 GLU A 38 -9.905 8.452 -8.412 1.00 0.00 O ATOM 0 H GLU A 38 -8.909 7.210 -8.954 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.664 6.932 -10.515 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.278 8.040 -7.762 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.724 8.661 -9.304 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -7.306 10.210 -8.461 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -8.075 9.380 -9.800 1.00 0.00 H new ATOM 314 N GLN A 39 -6.558 5.471 -7.558 1.00 0.00 N ATOM 315 CA GLN A 39 -5.849 4.615 -6.633 1.00 0.00 C ATOM 316 C GLN A 39 -6.205 3.160 -6.879 1.00 0.00 C ATOM 317 O GLN A 39 -6.533 2.425 -5.948 1.00 0.00 O ATOM 318 CB GLN A 39 -6.228 5.005 -5.210 1.00 0.00 C ATOM 319 CG GLN A 39 -6.611 6.463 -5.096 1.00 0.00 C ATOM 320 CD GLN A 39 -5.509 7.353 -4.572 1.00 0.00 C ATOM 321 OE1 GLN A 39 -4.323 7.051 -4.689 1.00 0.00 O ATOM 322 NE2 GLN A 39 -5.906 8.476 -4.010 1.00 0.00 N ATOM 0 H GLN A 39 -7.473 5.772 -7.222 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.776 4.737 -6.779 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.061 4.386 -4.876 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -5.390 4.799 -4.544 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -6.919 6.824 -6.077 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -7.476 6.550 -4.439 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -6.902 8.685 -3.935 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -5.218 9.137 -3.650 1.00 0.00 H new ATOM 331 N THR A 40 -6.136 2.745 -8.134 1.00 0.00 N ATOM 332 CA THR A 40 -6.425 1.368 -8.487 1.00 0.00 C ATOM 333 C THR A 40 -5.258 0.457 -8.124 1.00 0.00 C ATOM 334 O THR A 40 -5.268 -0.738 -8.415 1.00 0.00 O ATOM 335 CB THR A 40 -6.765 1.238 -9.982 1.00 0.00 C ATOM 336 OG1 THR A 40 -6.273 2.384 -10.690 1.00 0.00 O ATOM 337 CG2 THR A 40 -8.268 1.114 -10.185 1.00 0.00 C ATOM 0 H THR A 40 -5.883 3.342 -8.922 1.00 0.00 H new ATOM 0 HA THR A 40 -7.297 1.055 -7.913 1.00 0.00 H new ATOM 0 HB THR A 40 -6.289 0.337 -10.369 1.00 0.00 H new ATOM 0 HG1 THR A 40 -6.882 3.140 -10.552 1.00 0.00 H new ATOM 0 HG21 THR A 40 -8.485 1.023 -11.249 1.00 0.00 H new ATOM 0 HG22 THR A 40 -8.634 0.230 -9.663 1.00 0.00 H new ATOM 0 HG23 THR A 40 -8.763 2.000 -9.788 1.00 0.00 H new ATOM 345 N ARG A 41 -4.242 1.040 -7.498 1.00 0.00 N ATOM 346 CA ARG A 41 -3.195 0.240 -6.900 1.00 0.00 C ATOM 347 C ARG A 41 -3.134 0.522 -5.418 1.00 0.00 C ATOM 348 O ARG A 41 -3.881 1.343 -4.884 1.00 0.00 O ATOM 349 CB ARG A 41 -1.809 0.477 -7.507 1.00 0.00 C ATOM 350 CG ARG A 41 -1.768 0.438 -9.015 1.00 0.00 C ATOM 351 CD ARG A 41 -2.198 -0.917 -9.544 1.00 0.00 C ATOM 352 NE ARG A 41 -1.939 -1.060 -10.975 1.00 0.00 N ATOM 353 CZ ARG A 41 -0.853 -1.649 -11.476 1.00 0.00 C ATOM 354 NH1 ARG A 41 0.096 -2.102 -10.660 1.00 0.00 N ATOM 355 NH2 ARG A 41 -0.708 -1.773 -12.791 1.00 0.00 N ATOM 0 H ARG A 41 -4.127 2.048 -7.395 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.453 -0.800 -7.100 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.441 1.447 -7.172 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.123 -0.276 -7.118 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -2.421 1.212 -9.419 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.758 0.661 -9.359 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.670 -1.701 -9.001 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -3.262 -1.058 -9.353 1.00 0.00 H new ATOM 0 HE ARG A 41 -2.629 -0.688 -11.628 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -0.007 -1.999 -9.651 1.00 0.00 H new ATOM 0 HH12 ARG A 41 0.927 -2.553 -11.044 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -1.428 -1.417 -13.419 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.124 -2.224 -13.172 1.00 0.00 H new ATOM 369 N CYS A 42 -2.212 -0.140 -4.774 1.00 0.00 N ATOM 370 CA CYS A 42 -2.149 -0.083 -3.329 1.00 0.00 C ATOM 371 C CYS A 42 -0.699 -0.114 -2.888 1.00 0.00 C ATOM 372 O CYS A 42 0.166 -0.591 -3.623 1.00 0.00 O ATOM 373 CB CYS A 42 -2.922 -1.257 -2.717 1.00 0.00 C ATOM 374 SG CYS A 42 -4.624 -1.436 -3.352 1.00 0.00 S ATOM 0 H CYS A 42 -1.499 -0.721 -5.215 1.00 0.00 H new ATOM 0 HA CYS A 42 -2.608 0.843 -2.983 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -2.374 -2.179 -2.910 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -2.960 -1.129 -1.635 1.00 0.00 H new ATOM 379 N LEU A 43 -0.431 0.403 -1.707 1.00 0.00 N ATOM 380 CA LEU A 43 0.927 0.470 -1.204 1.00 0.00 C ATOM 381 C LEU A 43 1.078 -0.416 0.025 1.00 0.00 C ATOM 382 O LEU A 43 0.210 -0.438 0.901 1.00 0.00 O ATOM 383 CB LEU A 43 1.280 1.914 -0.841 1.00 0.00 C ATOM 384 CG LEU A 43 2.707 2.381 -1.171 1.00 0.00 C ATOM 385 CD1 LEU A 43 3.162 3.447 -0.191 1.00 0.00 C ATOM 386 CD2 LEU A 43 3.697 1.225 -1.207 1.00 0.00 C ATOM 0 H LEU A 43 -1.136 0.784 -1.076 1.00 0.00 H new ATOM 0 HA LEU A 43 1.604 0.118 -1.982 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.579 2.574 -1.352 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.118 2.045 0.229 1.00 0.00 H new ATOM 0 HG LEU A 43 2.681 2.812 -2.172 1.00 0.00 H new ATOM 0 HD11 LEU A 43 4.174 3.764 -0.442 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.490 4.303 -0.246 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.149 3.041 0.820 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.691 1.604 -1.444 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.718 0.734 -0.234 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.391 0.508 -1.969 1.00 0.00 H new ATOM 398 N PHE A 44 2.167 -1.162 0.054 1.00 0.00 N ATOM 399 CA PHE A 44 2.574 -1.909 1.229 1.00 0.00 C ATOM 400 C PHE A 44 4.089 -1.848 1.354 1.00 0.00 C ATOM 401 O PHE A 44 4.804 -2.263 0.444 1.00 0.00 O ATOM 402 CB PHE A 44 2.103 -3.362 1.145 1.00 0.00 C ATOM 403 CG PHE A 44 2.689 -4.245 2.212 1.00 0.00 C ATOM 404 CD1 PHE A 44 2.196 -4.219 3.506 1.00 0.00 C ATOM 405 CD2 PHE A 44 3.741 -5.094 1.917 1.00 0.00 C ATOM 406 CE1 PHE A 44 2.743 -5.026 4.484 1.00 0.00 C ATOM 407 CE2 PHE A 44 4.291 -5.901 2.887 1.00 0.00 C ATOM 408 CZ PHE A 44 3.793 -5.869 4.172 1.00 0.00 C ATOM 0 H PHE A 44 2.797 -1.267 -0.741 1.00 0.00 H new ATOM 0 HA PHE A 44 2.115 -1.464 2.112 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.016 -3.388 1.219 1.00 0.00 H new ATOM 0 HB3 PHE A 44 2.365 -3.765 0.167 1.00 0.00 H new ATOM 0 HD1 PHE A 44 1.376 -3.561 3.753 1.00 0.00 H new ATOM 0 HD2 PHE A 44 4.136 -5.124 0.912 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.351 -4.999 5.490 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.112 -6.559 2.642 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.223 -6.502 4.934 1.00 0.00 H new ATOM 418 N VAL A 45 4.570 -1.304 2.462 1.00 0.00 N ATOM 419 CA VAL A 45 6.005 -1.155 2.676 1.00 0.00 C ATOM 420 C VAL A 45 6.443 -1.932 3.919 1.00 0.00 C ATOM 421 O VAL A 45 5.718 -1.967 4.917 1.00 0.00 O ATOM 422 CB VAL A 45 6.396 0.339 2.832 1.00 0.00 C ATOM 423 CG1 VAL A 45 7.908 0.505 2.889 1.00 0.00 C ATOM 424 CG2 VAL A 45 5.810 1.176 1.698 1.00 0.00 C ATOM 0 H VAL A 45 3.990 -0.958 3.227 1.00 0.00 H new ATOM 0 HA VAL A 45 6.514 -1.558 1.800 1.00 0.00 H new ATOM 0 HB VAL A 45 5.978 0.695 3.774 1.00 0.00 H new ATOM 0 HG11 VAL A 45 8.154 1.561 2.998 1.00 0.00 H new ATOM 0 HG12 VAL A 45 8.303 -0.050 3.740 1.00 0.00 H new ATOM 0 HG13 VAL A 45 8.351 0.123 1.969 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.098 2.219 1.829 1.00 0.00 H new ATOM 0 HG22 VAL A 45 6.190 0.812 0.743 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.723 1.095 1.710 1.00 0.00 H new ATOM 434 N GLN A 46 7.611 -2.576 3.849 1.00 0.00 N ATOM 435 CA GLN A 46 8.160 -3.281 5.004 1.00 0.00 C ATOM 436 C GLN A 46 8.925 -2.327 5.900 1.00 0.00 C ATOM 437 O GLN A 46 9.740 -1.533 5.434 1.00 0.00 O ATOM 438 CB GLN A 46 9.112 -4.415 4.608 1.00 0.00 C ATOM 439 CG GLN A 46 8.527 -5.516 3.739 1.00 0.00 C ATOM 440 CD GLN A 46 7.381 -6.290 4.386 1.00 0.00 C ATOM 441 OE1 GLN A 46 7.193 -7.470 4.102 1.00 0.00 O ATOM 442 NE2 GLN A 46 6.613 -5.651 5.256 1.00 0.00 N ATOM 0 H GLN A 46 8.189 -2.622 3.010 1.00 0.00 H new ATOM 0 HA GLN A 46 7.304 -3.706 5.527 1.00 0.00 H new ATOM 0 HB2 GLN A 46 9.962 -3.980 4.082 1.00 0.00 H new ATOM 0 HB3 GLN A 46 9.500 -4.869 5.520 1.00 0.00 H new ATOM 0 HG2 GLN A 46 8.171 -5.076 2.807 1.00 0.00 H new ATOM 0 HG3 GLN A 46 9.320 -6.216 3.478 1.00 0.00 H new ATOM 0 HE21 GLN A 46 6.794 -4.671 5.472 1.00 0.00 H new ATOM 0 HE22 GLN A 46 5.841 -6.139 5.710 1.00 0.00 H new ATOM 451 N LEU A 47 8.659 -2.422 7.187 1.00 0.00 N ATOM 452 CA LEU A 47 9.368 -1.617 8.171 1.00 0.00 C ATOM 453 C LEU A 47 9.869 -2.526 9.282 1.00 0.00 C ATOM 454 O LEU A 47 9.213 -3.508 9.620 1.00 0.00 O ATOM 455 CB LEU A 47 8.460 -0.531 8.779 1.00 0.00 C ATOM 456 CG LEU A 47 8.068 0.645 7.873 1.00 0.00 C ATOM 457 CD1 LEU A 47 9.301 1.344 7.326 1.00 0.00 C ATOM 458 CD2 LEU A 47 7.158 0.200 6.744 1.00 0.00 C ATOM 0 H LEU A 47 7.957 -3.049 7.580 1.00 0.00 H new ATOM 0 HA LEU A 47 10.199 -1.121 7.671 1.00 0.00 H new ATOM 0 HB2 LEU A 47 7.544 -1.011 9.124 1.00 0.00 H new ATOM 0 HB3 LEU A 47 8.960 -0.127 9.659 1.00 0.00 H new ATOM 0 HG LEU A 47 7.513 1.357 8.484 1.00 0.00 H new ATOM 0 HD11 LEU A 47 8.996 2.173 6.687 1.00 0.00 H new ATOM 0 HD12 LEU A 47 9.901 1.724 8.153 1.00 0.00 H new ATOM 0 HD13 LEU A 47 9.892 0.637 6.745 1.00 0.00 H new ATOM 0 HD21 LEU A 47 6.901 1.059 6.124 1.00 0.00 H new ATOM 0 HD22 LEU A 47 7.670 -0.546 6.137 1.00 0.00 H new ATOM 0 HD23 LEU A 47 6.248 -0.233 7.159 1.00 0.00 H new ATOM 470 N PRO A 48 11.033 -2.224 9.868 1.00 0.00 N ATOM 471 CA PRO A 48 11.582 -2.995 10.988 1.00 0.00 C ATOM 472 C PRO A 48 10.871 -2.686 12.305 1.00 0.00 C ATOM 473 O PRO A 48 11.362 -3.024 13.381 1.00 0.00 O ATOM 474 CB PRO A 48 13.051 -2.545 11.057 1.00 0.00 C ATOM 475 CG PRO A 48 13.272 -1.684 9.854 1.00 0.00 C ATOM 476 CD PRO A 48 11.929 -1.134 9.482 1.00 0.00 C ATOM 0 HA PRO A 48 11.461 -4.068 10.838 1.00 0.00 H new ATOM 0 HB2 PRO A 48 13.247 -1.991 11.975 1.00 0.00 H new ATOM 0 HB3 PRO A 48 13.723 -3.403 11.052 1.00 0.00 H new ATOM 0 HG2 PRO A 48 13.975 -0.880 10.074 1.00 0.00 H new ATOM 0 HG3 PRO A 48 13.697 -2.263 9.034 1.00 0.00 H new ATOM 0 HD2 PRO A 48 11.704 -0.212 10.018 1.00 0.00 H new ATOM 0 HD3 PRO A 48 11.862 -0.909 8.418 1.00 0.00 H new ATOM 484 N TYR A 49 9.709 -2.045 12.208 1.00 0.00 N ATOM 485 CA TYR A 49 8.978 -1.627 13.404 1.00 0.00 C ATOM 486 C TYR A 49 7.473 -1.770 13.192 1.00 0.00 C ATOM 487 O TYR A 49 6.740 -2.155 14.099 1.00 0.00 O ATOM 488 CB TYR A 49 9.303 -0.170 13.757 1.00 0.00 C ATOM 489 CG TYR A 49 10.771 0.100 14.002 1.00 0.00 C ATOM 490 CD1 TYR A 49 11.364 -0.222 15.215 1.00 0.00 C ATOM 491 CD2 TYR A 49 11.564 0.678 13.018 1.00 0.00 C ATOM 492 CE1 TYR A 49 12.705 0.022 15.441 1.00 0.00 C ATOM 493 CE2 TYR A 49 12.905 0.926 13.236 1.00 0.00 C ATOM 494 CZ TYR A 49 13.470 0.596 14.449 1.00 0.00 C ATOM 495 OH TYR A 49 14.806 0.840 14.669 1.00 0.00 O ATOM 0 H TYR A 49 9.257 -1.805 11.326 1.00 0.00 H new ATOM 0 HA TYR A 49 9.288 -2.272 14.226 1.00 0.00 H new ATOM 0 HB2 TYR A 49 8.958 0.473 12.947 1.00 0.00 H new ATOM 0 HB3 TYR A 49 8.741 0.110 14.648 1.00 0.00 H new ATOM 0 HD1 TYR A 49 10.767 -0.671 15.995 1.00 0.00 H new ATOM 0 HD2 TYR A 49 11.124 0.938 12.066 1.00 0.00 H new ATOM 0 HE1 TYR A 49 13.151 -0.236 16.390 1.00 0.00 H new ATOM 0 HE2 TYR A 49 13.507 1.376 12.461 1.00 0.00 H new ATOM 0 HH TYR A 49 15.200 1.247 13.869 1.00 0.00 H new ATOM 505 N SER A 50 7.016 -1.431 11.994 1.00 0.00 N ATOM 506 CA SER A 50 5.601 -1.505 11.664 1.00 0.00 C ATOM 507 C SER A 50 5.434 -1.816 10.180 1.00 0.00 C ATOM 508 O SER A 50 6.333 -2.374 9.557 1.00 0.00 O ATOM 509 CB SER A 50 4.917 -0.179 12.005 1.00 0.00 C ATOM 510 OG SER A 50 5.049 0.132 13.382 1.00 0.00 O ATOM 0 H SER A 50 7.608 -1.101 11.232 1.00 0.00 H new ATOM 0 HA SER A 50 5.137 -2.300 12.247 1.00 0.00 H new ATOM 0 HB2 SER A 50 5.352 0.621 11.406 1.00 0.00 H new ATOM 0 HB3 SER A 50 3.861 -0.235 11.743 1.00 0.00 H new ATOM 0 HG SER A 50 4.604 0.985 13.569 1.00 0.00 H new ATOM 516 N GLU A 51 4.285 -1.461 9.621 1.00 0.00 N ATOM 517 CA GLU A 51 4.045 -1.662 8.200 1.00 0.00 C ATOM 518 C GLU A 51 3.331 -0.450 7.613 1.00 0.00 C ATOM 519 O GLU A 51 2.577 0.233 8.312 1.00 0.00 O ATOM 520 CB GLU A 51 3.181 -2.909 7.978 1.00 0.00 C ATOM 521 CG GLU A 51 3.785 -4.202 8.507 1.00 0.00 C ATOM 522 CD GLU A 51 2.728 -5.262 8.754 1.00 0.00 C ATOM 523 OE1 GLU A 51 2.078 -5.698 7.784 1.00 0.00 O ATOM 524 OE2 GLU A 51 2.500 -5.617 9.928 1.00 0.00 O ATOM 0 H GLU A 51 3.509 -1.035 10.127 1.00 0.00 H new ATOM 0 HA GLU A 51 5.007 -1.795 7.705 1.00 0.00 H new ATOM 0 HB2 GLU A 51 2.213 -2.754 8.455 1.00 0.00 H new ATOM 0 HB3 GLU A 51 2.995 -3.021 6.910 1.00 0.00 H new ATOM 0 HG2 GLU A 51 4.517 -4.579 7.793 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.320 -4.000 9.435 1.00 0.00 H new ATOM 531 N ILE A 52 3.581 -0.176 6.340 1.00 0.00 N ATOM 532 CA ILE A 52 2.862 0.882 5.642 1.00 0.00 C ATOM 533 C ILE A 52 1.830 0.284 4.706 1.00 0.00 C ATOM 534 O ILE A 52 2.145 -0.606 3.917 1.00 0.00 O ATOM 535 CB ILE A 52 3.797 1.790 4.826 1.00 0.00 C ATOM 536 CG1 ILE A 52 4.742 2.539 5.754 1.00 0.00 C ATOM 537 CG2 ILE A 52 3.005 2.773 3.972 1.00 0.00 C ATOM 538 CD1 ILE A 52 4.044 3.283 6.868 1.00 0.00 C ATOM 0 H ILE A 52 4.271 -0.668 5.772 1.00 0.00 H new ATOM 0 HA ILE A 52 2.380 1.489 6.408 1.00 0.00 H new ATOM 0 HB ILE A 52 4.382 1.159 4.156 1.00 0.00 H new ATOM 0 HG12 ILE A 52 5.446 1.830 6.189 1.00 0.00 H new ATOM 0 HG13 ILE A 52 5.326 3.248 5.167 1.00 0.00 H new ATOM 0 HG21 ILE A 52 3.694 3.401 3.407 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.366 2.222 3.281 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.388 3.399 4.616 1.00 0.00 H new ATOM 0 HD11 ILE A 52 4.784 3.791 7.486 1.00 0.00 H new ATOM 0 HD12 ILE A 52 3.361 4.018 6.442 1.00 0.00 H new ATOM 0 HD13 ILE A 52 3.483 2.578 7.481 1.00 0.00 H new ATOM 550 N GLN A 53 0.604 0.766 4.809 1.00 0.00 N ATOM 551 CA GLN A 53 -0.450 0.320 3.912 1.00 0.00 C ATOM 552 C GLN A 53 -1.354 1.496 3.572 1.00 0.00 C ATOM 553 O GLN A 53 -1.780 2.231 4.466 1.00 0.00 O ATOM 554 CB GLN A 53 -1.275 -0.808 4.541 1.00 0.00 C ATOM 555 CG GLN A 53 -0.477 -2.062 4.860 1.00 0.00 C ATOM 556 CD GLN A 53 -1.352 -3.204 5.329 1.00 0.00 C ATOM 557 OE1 GLN A 53 -1.637 -3.334 6.513 1.00 0.00 O ATOM 558 NE2 GLN A 53 -1.766 -4.054 4.409 1.00 0.00 N ATOM 0 H GLN A 53 0.314 1.460 5.498 1.00 0.00 H new ATOM 0 HA GLN A 53 0.011 -0.068 3.004 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -1.733 -0.439 5.459 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -2.087 -1.071 3.863 1.00 0.00 H new ATOM 0 HG2 GLN A 53 0.075 -2.373 3.973 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.260 -1.833 5.630 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -1.509 -3.913 3.432 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -2.343 -4.852 4.675 1.00 0.00 H new ATOM 567 N GLU A 54 -1.634 1.667 2.286 1.00 0.00 N ATOM 568 CA GLU A 54 -2.459 2.778 1.823 1.00 0.00 C ATOM 569 C GLU A 54 -2.867 2.589 0.367 1.00 0.00 C ATOM 570 O GLU A 54 -2.251 1.810 -0.362 1.00 0.00 O ATOM 571 CB GLU A 54 -1.702 4.104 1.973 1.00 0.00 C ATOM 572 CG GLU A 54 -0.296 4.092 1.393 1.00 0.00 C ATOM 573 CD GLU A 54 0.437 5.385 1.672 1.00 0.00 C ATOM 574 OE1 GLU A 54 -0.183 6.462 1.529 1.00 0.00 O ATOM 575 OE2 GLU A 54 1.632 5.334 2.004 1.00 0.00 O ATOM 0 H GLU A 54 -1.302 1.051 1.544 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.359 2.802 2.438 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -2.276 4.893 1.487 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -1.643 4.358 3.031 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.264 3.258 1.815 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.348 3.929 0.317 1.00 0.00 H new ATOM 582 N CYS A 55 -3.917 3.287 -0.045 1.00 0.00 N ATOM 583 CA CYS A 55 -4.276 3.346 -1.457 1.00 0.00 C ATOM 584 C CYS A 55 -3.359 4.326 -2.164 1.00 0.00 C ATOM 585 O CYS A 55 -3.133 5.439 -1.683 1.00 0.00 O ATOM 586 CB CYS A 55 -5.729 3.794 -1.637 1.00 0.00 C ATOM 587 SG CYS A 55 -6.954 2.749 -0.796 1.00 0.00 S ATOM 0 H CYS A 55 -4.532 3.817 0.573 1.00 0.00 H new ATOM 0 HA CYS A 55 -4.167 2.349 -1.884 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -5.829 4.815 -1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -5.959 3.815 -2.702 1.00 0.00 H new ATOM 592 N LYS A 56 -2.825 3.917 -3.292 1.00 0.00 N ATOM 593 CA LYS A 56 -1.914 4.770 -4.020 1.00 0.00 C ATOM 594 C LYS A 56 -2.235 4.682 -5.497 1.00 0.00 C ATOM 595 O LYS A 56 -2.481 3.589 -6.006 1.00 0.00 O ATOM 596 CB LYS A 56 -0.474 4.335 -3.739 1.00 0.00 C ATOM 597 CG LYS A 56 0.556 5.438 -3.918 1.00 0.00 C ATOM 598 CD LYS A 56 0.226 6.666 -3.077 1.00 0.00 C ATOM 599 CE LYS A 56 -0.001 6.312 -1.614 1.00 0.00 C ATOM 600 NZ LYS A 56 -0.215 7.521 -0.778 1.00 0.00 N ATOM 0 H LYS A 56 -3.003 3.009 -3.722 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.023 5.806 -3.700 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -0.413 3.958 -2.718 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -0.221 3.506 -4.400 1.00 0.00 H new ATOM 0 HG2 LYS A 56 1.541 5.063 -3.642 1.00 0.00 H new ATOM 0 HG3 LYS A 56 0.606 5.721 -4.969 1.00 0.00 H new ATOM 0 HD2 LYS A 56 1.040 7.387 -3.153 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -0.666 7.149 -3.476 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.866 5.655 -1.530 1.00 0.00 H new ATOM 0 HE3 LYS A 56 0.858 5.758 -1.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -0.230 7.250 0.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.557 8.198 -0.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.122 7.962 -1.032 1.00 0.00 H new ATOM 614 N THR A 57 -2.273 5.823 -6.174 1.00 0.00 N ATOM 615 CA THR A 57 -2.612 5.806 -7.586 1.00 0.00 C ATOM 616 C THR A 57 -1.615 4.938 -8.347 1.00 0.00 C ATOM 617 O THR A 57 -0.497 4.735 -7.881 1.00 0.00 O ATOM 618 CB THR A 57 -2.648 7.211 -8.211 1.00 0.00 C ATOM 619 OG1 THR A 57 -1.323 7.665 -8.513 1.00 0.00 O ATOM 620 CG2 THR A 57 -3.316 8.219 -7.290 1.00 0.00 C ATOM 0 H THR A 57 -2.079 6.744 -5.781 1.00 0.00 H new ATOM 0 HA THR A 57 -3.617 5.392 -7.664 1.00 0.00 H new ATOM 0 HB THR A 57 -3.231 7.135 -9.129 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.350 8.613 -8.760 1.00 0.00 H new ATOM 0 HG21 THR A 57 -3.322 9.199 -7.767 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.341 7.906 -7.091 1.00 0.00 H new ATOM 0 HG23 THR A 57 -2.765 8.275 -6.351 1.00 0.00 H new ATOM 628 N VAL A 58 -2.015 4.425 -9.501 1.00 0.00 N ATOM 629 CA VAL A 58 -1.159 3.508 -10.255 1.00 0.00 C ATOM 630 C VAL A 58 0.222 4.129 -10.527 1.00 0.00 C ATOM 631 O VAL A 58 1.257 3.490 -10.330 1.00 0.00 O ATOM 632 CB VAL A 58 -1.793 3.127 -11.614 1.00 0.00 C ATOM 633 CG1 VAL A 58 -0.960 2.070 -12.325 1.00 0.00 C ATOM 634 CG2 VAL A 58 -3.228 2.654 -11.442 1.00 0.00 C ATOM 0 H VAL A 58 -2.916 4.622 -9.936 1.00 0.00 H new ATOM 0 HA VAL A 58 -1.049 2.615 -9.640 1.00 0.00 H new ATOM 0 HB VAL A 58 -1.809 4.024 -12.233 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -1.427 1.819 -13.278 1.00 0.00 H new ATOM 0 HG12 VAL A 58 0.043 2.457 -12.503 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -0.900 1.176 -11.704 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -3.645 2.394 -12.415 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -3.247 1.778 -10.793 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -3.822 3.450 -10.994 1.00 0.00 H new ATOM 644 N GLN A 59 0.237 5.380 -10.978 1.00 0.00 N ATOM 645 CA GLN A 59 1.476 6.033 -11.267 1.00 0.00 C ATOM 646 C GLN A 59 2.291 6.241 -9.994 1.00 0.00 C ATOM 647 O GLN A 59 3.481 5.934 -9.948 1.00 0.00 O ATOM 648 CB GLN A 59 1.174 7.360 -11.952 1.00 0.00 C ATOM 649 CG GLN A 59 0.721 8.470 -11.013 1.00 0.00 C ATOM 650 CD GLN A 59 0.879 9.849 -11.612 1.00 0.00 C ATOM 651 OE1 GLN A 59 -0.022 10.363 -12.271 1.00 0.00 O ATOM 652 NE2 GLN A 59 2.026 10.465 -11.370 1.00 0.00 N ATOM 0 H GLN A 59 -0.596 5.944 -11.145 1.00 0.00 H new ATOM 0 HA GLN A 59 2.076 5.410 -11.931 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.067 7.692 -12.481 1.00 0.00 H new ATOM 0 HB3 GLN A 59 0.400 7.199 -12.702 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -0.325 8.312 -10.749 1.00 0.00 H new ATOM 0 HG3 GLN A 59 1.295 8.413 -10.088 1.00 0.00 H new ATOM 0 HE21 GLN A 59 2.747 10.001 -10.818 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.188 11.403 -11.736 1.00 0.00 H new ATOM 661 N GLN A 60 1.620 6.709 -8.949 1.00 0.00 N ATOM 662 CA GLN A 60 2.283 7.046 -7.709 1.00 0.00 C ATOM 663 C GLN A 60 2.706 5.800 -6.969 1.00 0.00 C ATOM 664 O GLN A 60 3.645 5.841 -6.223 1.00 0.00 O ATOM 665 CB GLN A 60 1.376 7.903 -6.828 1.00 0.00 C ATOM 666 CG GLN A 60 1.213 9.326 -7.334 1.00 0.00 C ATOM 667 CD GLN A 60 0.131 10.089 -6.598 1.00 0.00 C ATOM 668 OE1 GLN A 60 -0.153 9.827 -5.429 1.00 0.00 O ATOM 669 NE2 GLN A 60 -0.482 11.043 -7.282 1.00 0.00 N ATOM 0 H GLN A 60 0.612 6.862 -8.942 1.00 0.00 H new ATOM 0 HA GLN A 60 3.176 7.622 -7.951 1.00 0.00 H new ATOM 0 HB2 GLN A 60 0.394 7.433 -6.764 1.00 0.00 H new ATOM 0 HB3 GLN A 60 1.783 7.929 -5.817 1.00 0.00 H new ATOM 0 HG2 GLN A 60 2.160 9.855 -7.229 1.00 0.00 H new ATOM 0 HG3 GLN A 60 0.976 9.304 -8.398 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -0.216 11.228 -8.249 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -1.220 11.593 -6.842 1.00 0.00 H new ATOM 678 N CYS A 61 2.017 4.695 -7.180 1.00 0.00 N ATOM 679 CA CYS A 61 2.379 3.448 -6.517 1.00 0.00 C ATOM 680 C CYS A 61 3.701 2.936 -7.081 1.00 0.00 C ATOM 681 O CYS A 61 4.485 2.311 -6.371 1.00 0.00 O ATOM 682 CB CYS A 61 1.271 2.398 -6.697 1.00 0.00 C ATOM 683 SG CYS A 61 1.287 1.566 -8.316 1.00 0.00 S ATOM 0 H CYS A 61 1.209 4.630 -7.799 1.00 0.00 H new ATOM 0 HA CYS A 61 2.495 3.633 -5.449 1.00 0.00 H new ATOM 0 HB2 CYS A 61 1.368 1.646 -5.914 1.00 0.00 H new ATOM 0 HB3 CYS A 61 0.303 2.880 -6.558 1.00 0.00 H new ATOM 688 N ALA A 62 3.936 3.189 -8.366 1.00 0.00 N ATOM 689 CA ALA A 62 5.230 2.879 -8.957 1.00 0.00 C ATOM 690 C ALA A 62 6.292 3.837 -8.421 1.00 0.00 C ATOM 691 O ALA A 62 7.412 3.433 -8.105 1.00 0.00 O ATOM 692 CB ALA A 62 5.156 2.957 -10.476 1.00 0.00 C ATOM 0 H ALA A 62 3.258 3.601 -9.007 1.00 0.00 H new ATOM 0 HA ALA A 62 5.506 1.861 -8.682 1.00 0.00 H new ATOM 0 HB1 ALA A 62 6.132 2.722 -10.900 1.00 0.00 H new ATOM 0 HB2 ALA A 62 4.420 2.241 -10.842 1.00 0.00 H new ATOM 0 HB3 ALA A 62 4.863 3.963 -10.775 1.00 0.00 H new ATOM 698 N GLU A 63 5.909 5.104 -8.300 1.00 0.00 N ATOM 699 CA GLU A 63 6.785 6.145 -7.777 1.00 0.00 C ATOM 700 C GLU A 63 7.208 5.840 -6.331 1.00 0.00 C ATOM 701 O GLU A 63 8.398 5.808 -6.009 1.00 0.00 O ATOM 702 CB GLU A 63 6.055 7.494 -7.863 1.00 0.00 C ATOM 703 CG GLU A 63 5.814 7.959 -9.295 1.00 0.00 C ATOM 704 CD GLU A 63 4.997 9.239 -9.383 1.00 0.00 C ATOM 705 OE1 GLU A 63 5.565 10.325 -9.151 1.00 0.00 O ATOM 706 OE2 GLU A 63 3.789 9.161 -9.708 1.00 0.00 O ATOM 0 H GLU A 63 4.981 5.438 -8.562 1.00 0.00 H new ATOM 0 HA GLU A 63 7.696 6.184 -8.375 1.00 0.00 H new ATOM 0 HB2 GLU A 63 5.098 7.415 -7.348 1.00 0.00 H new ATOM 0 HB3 GLU A 63 6.638 8.249 -7.336 1.00 0.00 H new ATOM 0 HG2 GLU A 63 6.775 8.115 -9.785 1.00 0.00 H new ATOM 0 HG3 GLU A 63 5.300 7.170 -9.844 1.00 0.00 H new ATOM 713 N VAL A 64 6.218 5.577 -5.486 1.00 0.00 N ATOM 714 CA VAL A 64 6.423 5.298 -4.097 1.00 0.00 C ATOM 715 C VAL A 64 7.141 3.965 -3.890 1.00 0.00 C ATOM 716 O VAL A 64 7.854 3.768 -2.905 1.00 0.00 O ATOM 717 CB VAL A 64 5.062 5.280 -3.399 1.00 0.00 C ATOM 718 CG1 VAL A 64 4.333 6.608 -3.550 1.00 0.00 C ATOM 719 CG2 VAL A 64 4.233 4.139 -3.908 1.00 0.00 C ATOM 0 H VAL A 64 5.238 5.555 -5.767 1.00 0.00 H new ATOM 0 HA VAL A 64 7.058 6.075 -3.670 1.00 0.00 H new ATOM 0 HB VAL A 64 5.231 5.133 -2.332 1.00 0.00 H new ATOM 0 HG11 VAL A 64 3.371 6.555 -3.041 1.00 0.00 H new ATOM 0 HG12 VAL A 64 4.933 7.405 -3.110 1.00 0.00 H new ATOM 0 HG13 VAL A 64 4.173 6.817 -4.608 1.00 0.00 H new ATOM 0 HG21 VAL A 64 3.267 4.138 -3.403 1.00 0.00 H new ATOM 0 HG22 VAL A 64 4.081 4.250 -4.982 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.747 3.199 -3.710 1.00 0.00 H new ATOM 729 N LEU A 65 6.932 3.043 -4.817 1.00 0.00 N ATOM 730 CA LEU A 65 7.618 1.769 -4.764 1.00 0.00 C ATOM 731 C LEU A 65 9.121 1.993 -4.768 1.00 0.00 C ATOM 732 O LEU A 65 9.832 1.490 -3.901 1.00 0.00 O ATOM 733 CB LEU A 65 7.192 0.895 -5.950 1.00 0.00 C ATOM 734 CG LEU A 65 8.042 -0.352 -6.212 1.00 0.00 C ATOM 735 CD1 LEU A 65 8.133 -1.224 -4.974 1.00 0.00 C ATOM 736 CD2 LEU A 65 7.462 -1.147 -7.368 1.00 0.00 C ATOM 0 H LEU A 65 6.297 3.155 -5.608 1.00 0.00 H new ATOM 0 HA LEU A 65 7.349 1.251 -3.844 1.00 0.00 H new ATOM 0 HB2 LEU A 65 6.161 0.579 -5.790 1.00 0.00 H new ATOM 0 HB3 LEU A 65 7.201 1.511 -6.850 1.00 0.00 H new ATOM 0 HG LEU A 65 9.049 -0.025 -6.471 1.00 0.00 H new ATOM 0 HD11 LEU A 65 8.742 -2.101 -5.191 1.00 0.00 H new ATOM 0 HD12 LEU A 65 8.589 -0.657 -4.162 1.00 0.00 H new ATOM 0 HD13 LEU A 65 7.133 -1.541 -4.678 1.00 0.00 H new ATOM 0 HD21 LEU A 65 8.074 -2.031 -7.545 1.00 0.00 H new ATOM 0 HD22 LEU A 65 6.445 -1.453 -7.125 1.00 0.00 H new ATOM 0 HD23 LEU A 65 7.450 -0.528 -8.265 1.00 0.00 H new ATOM 748 N GLU A 66 9.590 2.782 -5.716 1.00 0.00 N ATOM 749 CA GLU A 66 11.019 2.996 -5.844 1.00 0.00 C ATOM 750 C GLU A 66 11.571 3.924 -4.780 1.00 0.00 C ATOM 751 O GLU A 66 12.715 3.763 -4.352 1.00 0.00 O ATOM 752 CB GLU A 66 11.368 3.511 -7.240 1.00 0.00 C ATOM 753 CG GLU A 66 10.967 2.559 -8.355 1.00 0.00 C ATOM 754 CD GLU A 66 11.619 1.197 -8.216 1.00 0.00 C ATOM 755 OE1 GLU A 66 12.738 1.020 -8.738 1.00 0.00 O ATOM 756 OE2 GLU A 66 11.010 0.311 -7.582 1.00 0.00 O ATOM 0 H GLU A 66 9.015 3.277 -6.397 1.00 0.00 H new ATOM 0 HA GLU A 66 11.494 2.026 -5.695 1.00 0.00 H new ATOM 0 HB2 GLU A 66 10.876 4.471 -7.398 1.00 0.00 H new ATOM 0 HB3 GLU A 66 12.442 3.690 -7.295 1.00 0.00 H new ATOM 0 HG2 GLU A 66 9.883 2.441 -8.356 1.00 0.00 H new ATOM 0 HG3 GLU A 66 11.242 2.994 -9.316 1.00 0.00 H new ATOM 763 N GLU A 67 10.772 4.885 -4.344 1.00 0.00 N ATOM 764 CA GLU A 67 11.259 5.867 -3.396 1.00 0.00 C ATOM 765 C GLU A 67 11.695 5.189 -2.093 1.00 0.00 C ATOM 766 O GLU A 67 12.782 5.454 -1.584 1.00 0.00 O ATOM 767 CB GLU A 67 10.186 6.909 -3.136 1.00 0.00 C ATOM 768 CG GLU A 67 9.018 6.319 -2.444 1.00 0.00 C ATOM 769 CD GLU A 67 7.970 7.344 -2.059 1.00 0.00 C ATOM 770 OE1 GLU A 67 7.327 7.909 -2.965 1.00 0.00 O ATOM 771 OE2 GLU A 67 7.793 7.581 -0.847 1.00 0.00 O ATOM 0 H GLU A 67 9.799 5.003 -4.627 1.00 0.00 H new ATOM 0 HA GLU A 67 12.131 6.366 -3.819 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.599 7.716 -2.532 1.00 0.00 H new ATOM 0 HB3 GLU A 67 9.867 7.349 -4.081 1.00 0.00 H new ATOM 0 HG2 GLU A 67 8.562 5.568 -3.090 1.00 0.00 H new ATOM 0 HG3 GLU A 67 9.359 5.803 -1.546 1.00 0.00 H new ATOM 778 N VAL A 68 10.855 4.291 -1.574 1.00 0.00 N ATOM 779 CA VAL A 68 11.177 3.601 -0.334 1.00 0.00 C ATOM 780 C VAL A 68 12.151 2.452 -0.576 1.00 0.00 C ATOM 781 O VAL A 68 12.976 2.141 0.284 1.00 0.00 O ATOM 782 CB VAL A 68 9.914 3.074 0.381 1.00 0.00 C ATOM 783 CG1 VAL A 68 9.026 4.229 0.817 1.00 0.00 C ATOM 784 CG2 VAL A 68 9.144 2.112 -0.509 1.00 0.00 C ATOM 0 H VAL A 68 9.961 4.031 -1.989 1.00 0.00 H new ATOM 0 HA VAL A 68 11.652 4.336 0.315 1.00 0.00 H new ATOM 0 HB VAL A 68 10.232 2.528 1.269 1.00 0.00 H new ATOM 0 HG11 VAL A 68 8.141 3.838 1.319 1.00 0.00 H new ATOM 0 HG12 VAL A 68 9.577 4.873 1.502 1.00 0.00 H new ATOM 0 HG13 VAL A 68 8.723 4.805 -0.057 1.00 0.00 H new ATOM 0 HG21 VAL A 68 8.259 1.756 0.019 1.00 0.00 H new ATOM 0 HG22 VAL A 68 8.840 2.625 -1.422 1.00 0.00 H new ATOM 0 HG23 VAL A 68 9.780 1.264 -0.764 1.00 0.00 H new ATOM 794 N THR A 69 12.070 1.836 -1.751 1.00 0.00 N ATOM 795 CA THR A 69 12.960 0.732 -2.076 1.00 0.00 C ATOM 796 C THR A 69 14.398 1.230 -2.235 1.00 0.00 C ATOM 797 O THR A 69 15.352 0.510 -1.939 1.00 0.00 O ATOM 798 CB THR A 69 12.491 -0.021 -3.341 1.00 0.00 C ATOM 799 OG1 THR A 69 11.193 -0.582 -3.107 1.00 0.00 O ATOM 800 CG2 THR A 69 13.456 -1.135 -3.722 1.00 0.00 C ATOM 0 H THR A 69 11.405 2.080 -2.485 1.00 0.00 H new ATOM 0 HA THR A 69 12.931 0.025 -1.247 1.00 0.00 H new ATOM 0 HB THR A 69 12.455 0.694 -4.163 1.00 0.00 H new ATOM 0 HG1 THR A 69 10.525 0.135 -3.088 1.00 0.00 H new ATOM 0 HG21 THR A 69 13.092 -1.641 -4.616 1.00 0.00 H new ATOM 0 HG22 THR A 69 14.441 -0.712 -3.920 1.00 0.00 H new ATOM 0 HG23 THR A 69 13.527 -1.851 -2.903 1.00 0.00 H new ATOM 808 N ALA A 70 14.545 2.486 -2.653 1.00 0.00 N ATOM 809 CA ALA A 70 15.867 3.096 -2.755 1.00 0.00 C ATOM 810 C ALA A 70 16.456 3.333 -1.367 1.00 0.00 C ATOM 811 O ALA A 70 17.669 3.436 -1.205 1.00 0.00 O ATOM 812 CB ALA A 70 15.793 4.403 -3.530 1.00 0.00 C ATOM 0 H ALA A 70 13.773 3.095 -2.924 1.00 0.00 H new ATOM 0 HA ALA A 70 16.520 2.411 -3.295 1.00 0.00 H new ATOM 0 HB1 ALA A 70 16.788 4.844 -3.596 1.00 0.00 H new ATOM 0 HB2 ALA A 70 15.414 4.210 -4.534 1.00 0.00 H new ATOM 0 HB3 ALA A 70 15.124 5.093 -3.016 1.00 0.00 H new ATOM 818 N ILE A 71 15.582 3.416 -0.370 1.00 0.00 N ATOM 819 CA ILE A 71 16.008 3.590 1.013 1.00 0.00 C ATOM 820 C ILE A 71 16.327 2.230 1.629 1.00 0.00 C ATOM 821 O ILE A 71 17.049 2.130 2.621 1.00 0.00 O ATOM 822 CB ILE A 71 14.918 4.289 1.859 1.00 0.00 C ATOM 823 CG1 ILE A 71 14.357 5.502 1.111 1.00 0.00 C ATOM 824 CG2 ILE A 71 15.481 4.718 3.208 1.00 0.00 C ATOM 825 CD1 ILE A 71 13.223 6.197 1.835 1.00 0.00 C ATOM 0 H ILE A 71 14.571 3.365 -0.495 1.00 0.00 H new ATOM 0 HA ILE A 71 16.897 4.220 1.011 1.00 0.00 H new ATOM 0 HB ILE A 71 14.109 3.579 2.030 1.00 0.00 H new ATOM 0 HG12 ILE A 71 15.162 6.218 0.944 1.00 0.00 H new ATOM 0 HG13 ILE A 71 14.007 5.182 0.130 1.00 0.00 H new ATOM 0 HG21 ILE A 71 14.700 5.208 3.789 1.00 0.00 H new ATOM 0 HG22 ILE A 71 15.839 3.842 3.748 1.00 0.00 H new ATOM 0 HG23 ILE A 71 16.307 5.412 3.053 1.00 0.00 H new ATOM 0 HD11 ILE A 71 12.879 7.045 1.243 1.00 0.00 H new ATOM 0 HD12 ILE A 71 12.400 5.497 1.978 1.00 0.00 H new ATOM 0 HD13 ILE A 71 13.573 6.550 2.805 1.00 0.00 H new ATOM 837 N GLY A 72 15.784 1.184 1.022 1.00 0.00 N ATOM 838 CA GLY A 72 16.016 -0.153 1.528 1.00 0.00 C ATOM 839 C GLY A 72 14.767 -0.772 2.121 1.00 0.00 C ATOM 840 O GLY A 72 14.834 -1.804 2.787 1.00 0.00 O ATOM 0 H GLY A 72 15.191 1.236 0.194 1.00 0.00 H new ATOM 0 HA2 GLY A 72 16.383 -0.786 0.720 1.00 0.00 H new ATOM 0 HA3 GLY A 72 16.797 -0.120 2.287 1.00 0.00 H new ATOM 844 N TYR A 73 13.624 -0.143 1.881 1.00 0.00 N ATOM 845 CA TYR A 73 12.367 -0.628 2.411 1.00 0.00 C ATOM 846 C TYR A 73 11.514 -1.262 1.316 1.00 0.00 C ATOM 847 O TYR A 73 11.076 -0.581 0.390 1.00 0.00 O ATOM 848 CB TYR A 73 11.609 0.517 3.076 1.00 0.00 C ATOM 849 CG TYR A 73 12.287 1.050 4.319 1.00 0.00 C ATOM 850 CD1 TYR A 73 12.492 0.231 5.423 1.00 0.00 C ATOM 851 CD2 TYR A 73 12.729 2.365 4.388 1.00 0.00 C ATOM 852 CE1 TYR A 73 13.115 0.708 6.560 1.00 0.00 C ATOM 853 CE2 TYR A 73 13.353 2.849 5.522 1.00 0.00 C ATOM 854 CZ TYR A 73 13.542 2.017 6.605 1.00 0.00 C ATOM 855 OH TYR A 73 14.163 2.494 7.736 1.00 0.00 O ATOM 0 H TYR A 73 13.547 0.706 1.321 1.00 0.00 H new ATOM 0 HA TYR A 73 12.582 -1.396 3.154 1.00 0.00 H new ATOM 0 HB2 TYR A 73 11.492 1.330 2.359 1.00 0.00 H new ATOM 0 HB3 TYR A 73 10.607 0.176 3.337 1.00 0.00 H new ATOM 0 HD1 TYR A 73 12.159 -0.796 5.391 1.00 0.00 H new ATOM 0 HD2 TYR A 73 12.583 3.020 3.542 1.00 0.00 H new ATOM 0 HE1 TYR A 73 13.267 0.058 7.409 1.00 0.00 H new ATOM 0 HE2 TYR A 73 13.691 3.874 5.560 1.00 0.00 H new ATOM 0 HH TYR A 73 14.403 3.435 7.605 1.00 0.00 H new ATOM 865 N PRO A 74 11.298 -2.586 1.405 1.00 0.00 N ATOM 866 CA PRO A 74 10.454 -3.338 0.463 1.00 0.00 C ATOM 867 C PRO A 74 9.067 -2.735 0.292 1.00 0.00 C ATOM 868 O PRO A 74 8.382 -2.458 1.274 1.00 0.00 O ATOM 869 CB PRO A 74 10.332 -4.701 1.144 1.00 0.00 C ATOM 870 CG PRO A 74 11.599 -4.842 1.895 1.00 0.00 C ATOM 871 CD PRO A 74 11.881 -3.472 2.431 1.00 0.00 C ATOM 0 HA PRO A 74 10.884 -3.354 -0.539 1.00 0.00 H new ATOM 0 HB2 PRO A 74 9.468 -4.739 1.808 1.00 0.00 H new ATOM 0 HB3 PRO A 74 10.209 -5.502 0.415 1.00 0.00 H new ATOM 0 HG2 PRO A 74 11.502 -5.570 2.701 1.00 0.00 H new ATOM 0 HG3 PRO A 74 12.406 -5.188 1.248 1.00 0.00 H new ATOM 0 HD2 PRO A 74 11.420 -3.318 3.406 1.00 0.00 H new ATOM 0 HD3 PRO A 74 12.950 -3.299 2.553 1.00 0.00 H new ATOM 879 N ALA A 75 8.657 -2.536 -0.949 1.00 0.00 N ATOM 880 CA ALA A 75 7.306 -2.068 -1.207 1.00 0.00 C ATOM 881 C ALA A 75 6.639 -2.899 -2.295 1.00 0.00 C ATOM 882 O ALA A 75 7.310 -3.601 -3.051 1.00 0.00 O ATOM 883 CB ALA A 75 7.314 -0.598 -1.593 1.00 0.00 C ATOM 0 H ALA A 75 9.228 -2.688 -1.780 1.00 0.00 H new ATOM 0 HA ALA A 75 6.729 -2.183 -0.289 1.00 0.00 H new ATOM 0 HB1 ALA A 75 6.293 -0.266 -1.782 1.00 0.00 H new ATOM 0 HB2 ALA A 75 7.742 -0.011 -0.780 1.00 0.00 H new ATOM 0 HB3 ALA A 75 7.913 -0.462 -2.494 1.00 0.00 H new ATOM 889 N LYS A 76 5.317 -2.836 -2.354 1.00 0.00 N ATOM 890 CA LYS A 76 4.575 -3.500 -3.416 1.00 0.00 C ATOM 891 C LYS A 76 3.354 -2.704 -3.817 1.00 0.00 C ATOM 892 O LYS A 76 2.510 -2.373 -2.983 1.00 0.00 O ATOM 893 CB LYS A 76 4.132 -4.909 -3.012 1.00 0.00 C ATOM 894 CG LYS A 76 3.666 -5.019 -1.571 1.00 0.00 C ATOM 895 CD LYS A 76 3.345 -6.454 -1.180 1.00 0.00 C ATOM 896 CE LYS A 76 2.066 -6.957 -1.832 1.00 0.00 C ATOM 897 NZ LYS A 76 1.698 -8.313 -1.346 1.00 0.00 N ATOM 0 H LYS A 76 4.737 -2.334 -1.682 1.00 0.00 H new ATOM 0 HA LYS A 76 5.258 -3.573 -4.262 1.00 0.00 H new ATOM 0 HB2 LYS A 76 3.324 -5.228 -3.670 1.00 0.00 H new ATOM 0 HB3 LYS A 76 4.961 -5.599 -3.169 1.00 0.00 H new ATOM 0 HG2 LYS A 76 4.439 -4.628 -0.910 1.00 0.00 H new ATOM 0 HG3 LYS A 76 2.781 -4.399 -1.428 1.00 0.00 H new ATOM 0 HD2 LYS A 76 4.175 -7.101 -1.466 1.00 0.00 H new ATOM 0 HD3 LYS A 76 3.248 -6.520 -0.096 1.00 0.00 H new ATOM 0 HE2 LYS A 76 1.253 -6.262 -1.622 1.00 0.00 H new ATOM 0 HE3 LYS A 76 2.194 -6.981 -2.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 0.664 -8.382 -1.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 2.038 -9.028 -2.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 2.134 -8.479 -0.416 1.00 0.00 H new ATOM 911 N CYS A 77 3.272 -2.393 -5.092 1.00 0.00 N ATOM 912 CA CYS A 77 2.058 -1.851 -5.658 1.00 0.00 C ATOM 913 C CYS A 77 1.303 -2.963 -6.379 1.00 0.00 C ATOM 914 O CYS A 77 1.615 -3.317 -7.516 1.00 0.00 O ATOM 915 CB CYS A 77 2.364 -0.686 -6.606 1.00 0.00 C ATOM 916 SG CYS A 77 1.094 -0.399 -7.867 1.00 0.00 S ATOM 0 H CYS A 77 4.036 -2.507 -5.758 1.00 0.00 H new ATOM 0 HA CYS A 77 1.434 -1.457 -4.856 1.00 0.00 H new ATOM 0 HB2 CYS A 77 2.488 0.223 -6.018 1.00 0.00 H new ATOM 0 HB3 CYS A 77 3.316 -0.877 -7.102 1.00 0.00 H new ATOM 921 N CYS A 78 0.341 -3.545 -5.685 1.00 0.00 N ATOM 922 CA CYS A 78 -0.460 -4.603 -6.292 1.00 0.00 C ATOM 923 C CYS A 78 -1.862 -4.095 -6.617 1.00 0.00 C ATOM 924 O CYS A 78 -2.353 -3.166 -5.977 1.00 0.00 O ATOM 925 CB CYS A 78 -0.552 -5.799 -5.339 1.00 0.00 C ATOM 926 SG CYS A 78 -1.572 -7.175 -5.960 1.00 0.00 S ATOM 0 H CYS A 78 0.096 -3.313 -4.722 1.00 0.00 H new ATOM 0 HA CYS A 78 0.023 -4.914 -7.218 1.00 0.00 H new ATOM 0 HB2 CYS A 78 0.454 -6.169 -5.140 1.00 0.00 H new ATOM 0 HB3 CYS A 78 -0.961 -5.460 -4.387 1.00 0.00 H new ATOM 931 N CYS A 79 -2.489 -4.692 -7.628 1.00 0.00 N ATOM 932 CA CYS A 79 -3.821 -4.264 -8.030 1.00 0.00 C ATOM 933 C CYS A 79 -4.830 -5.379 -7.790 1.00 0.00 C ATOM 934 O CYS A 79 -4.931 -6.310 -8.588 1.00 0.00 O ATOM 935 CB CYS A 79 -3.824 -3.870 -9.509 1.00 0.00 C ATOM 936 SG CYS A 79 -5.368 -3.125 -10.082 1.00 0.00 S ATOM 0 H CYS A 79 -2.102 -5.461 -8.175 1.00 0.00 H new ATOM 0 HA CYS A 79 -4.103 -3.398 -7.430 1.00 0.00 H new ATOM 0 HB2 CYS A 79 -3.009 -3.169 -9.687 1.00 0.00 H new ATOM 0 HB3 CYS A 79 -3.618 -4.757 -10.109 1.00 0.00 H new ATOM 0 HG CYS A 79 -5.563 -1.999 -9.461 1.00 0.00 H new ATOM 942 N GLU A 80 -5.560 -5.259 -6.687 1.00 0.00 N ATOM 943 CA GLU A 80 -6.580 -6.224 -6.282 1.00 0.00 C ATOM 944 C GLU A 80 -7.004 -5.884 -4.864 1.00 0.00 C ATOM 945 O GLU A 80 -6.227 -5.266 -4.129 1.00 0.00 O ATOM 946 CB GLU A 80 -6.047 -7.664 -6.328 1.00 0.00 C ATOM 947 CG GLU A 80 -7.097 -8.718 -6.010 1.00 0.00 C ATOM 948 CD GLU A 80 -6.531 -10.121 -5.999 1.00 0.00 C ATOM 949 OE1 GLU A 80 -5.837 -10.471 -5.022 1.00 0.00 O ATOM 950 OE2 GLU A 80 -6.779 -10.868 -6.968 1.00 0.00 O ATOM 0 H GLU A 80 -5.460 -4.478 -6.038 1.00 0.00 H new ATOM 0 HA GLU A 80 -7.422 -6.166 -6.971 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -5.639 -7.859 -7.320 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -5.224 -7.760 -5.620 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -7.540 -8.502 -5.038 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -7.899 -8.660 -6.746 1.00 0.00 H new ATOM 957 N ASP A 81 -8.215 -6.263 -4.473 1.00 0.00 N ATOM 958 CA ASP A 81 -8.633 -5.991 -3.107 1.00 0.00 C ATOM 959 C ASP A 81 -7.748 -6.741 -2.136 1.00 0.00 C ATOM 960 O ASP A 81 -7.438 -7.914 -2.344 1.00 0.00 O ATOM 961 CB ASP A 81 -10.089 -6.387 -2.827 1.00 0.00 C ATOM 962 CG ASP A 81 -11.112 -5.553 -3.577 1.00 0.00 C ATOM 963 OD1 ASP A 81 -11.028 -4.307 -3.532 1.00 0.00 O ATOM 964 OD2 ASP A 81 -12.050 -6.133 -4.163 1.00 0.00 O ATOM 0 H ASP A 81 -8.900 -6.741 -5.058 1.00 0.00 H new ATOM 0 HA ASP A 81 -8.546 -4.913 -2.975 1.00 0.00 H new ATOM 0 HB2 ASP A 81 -10.227 -7.436 -3.091 1.00 0.00 H new ATOM 0 HB3 ASP A 81 -10.279 -6.300 -1.757 1.00 0.00 H new ATOM 969 N LEU A 82 -7.331 -6.044 -1.093 1.00 0.00 N ATOM 970 CA LEU A 82 -6.635 -6.653 0.040 1.00 0.00 C ATOM 971 C LEU A 82 -5.255 -7.192 -0.355 1.00 0.00 C ATOM 972 O LEU A 82 -4.575 -7.818 0.459 1.00 0.00 O ATOM 973 CB LEU A 82 -7.472 -7.795 0.665 1.00 0.00 C ATOM 974 CG LEU A 82 -8.954 -7.496 0.983 1.00 0.00 C ATOM 975 CD1 LEU A 82 -9.209 -6.014 1.217 1.00 0.00 C ATOM 976 CD2 LEU A 82 -9.868 -8.063 -0.089 1.00 0.00 C ATOM 0 H LEU A 82 -7.463 -5.037 -1.003 1.00 0.00 H new ATOM 0 HA LEU A 82 -6.498 -5.863 0.778 1.00 0.00 H new ATOM 0 HB2 LEU A 82 -7.438 -8.648 -0.013 1.00 0.00 H new ATOM 0 HB3 LEU A 82 -6.984 -8.103 1.590 1.00 0.00 H new ATOM 0 HG LEU A 82 -9.189 -7.999 1.921 1.00 0.00 H new ATOM 0 HD11 LEU A 82 -10.265 -5.857 1.437 1.00 0.00 H new ATOM 0 HD12 LEU A 82 -8.608 -5.670 2.059 1.00 0.00 H new ATOM 0 HD13 LEU A 82 -8.937 -5.452 0.323 1.00 0.00 H new ATOM 0 HD21 LEU A 82 -10.905 -7.838 0.161 1.00 0.00 H new ATOM 0 HD22 LEU A 82 -9.621 -7.615 -1.052 1.00 0.00 H new ATOM 0 HD23 LEU A 82 -9.735 -9.143 -0.146 1.00 0.00 H new ATOM 988 N CYS A 83 -4.824 -6.922 -1.585 1.00 0.00 N ATOM 989 CA CYS A 83 -3.567 -7.490 -2.068 1.00 0.00 C ATOM 990 C CYS A 83 -2.361 -6.767 -1.467 1.00 0.00 C ATOM 991 O CYS A 83 -1.230 -7.254 -1.543 1.00 0.00 O ATOM 992 CB CYS A 83 -3.498 -7.449 -3.600 1.00 0.00 C ATOM 993 SG CYS A 83 -2.011 -8.254 -4.297 1.00 0.00 S ATOM 0 H CYS A 83 -5.314 -6.327 -2.253 1.00 0.00 H new ATOM 0 HA CYS A 83 -3.536 -8.531 -1.746 1.00 0.00 H new ATOM 0 HB2 CYS A 83 -4.386 -7.933 -4.007 1.00 0.00 H new ATOM 0 HB3 CYS A 83 -3.524 -6.410 -3.927 1.00 0.00 H new ATOM 998 N ASN A 84 -2.594 -5.615 -0.850 1.00 0.00 N ATOM 999 CA ASN A 84 -1.496 -4.883 -0.227 1.00 0.00 C ATOM 1000 C ASN A 84 -1.287 -5.350 1.212 1.00 0.00 C ATOM 1001 O ASN A 84 -0.645 -4.668 2.005 1.00 0.00 O ATOM 1002 CB ASN A 84 -1.732 -3.368 -0.258 1.00 0.00 C ATOM 1003 CG ASN A 84 -2.761 -2.888 0.750 1.00 0.00 C ATOM 1004 OD1 ASN A 84 -3.735 -3.579 1.057 1.00 0.00 O ATOM 1005 ND2 ASN A 84 -2.538 -1.695 1.282 1.00 0.00 N ATOM 0 H ASN A 84 -3.510 -5.175 -0.768 1.00 0.00 H new ATOM 0 HA ASN A 84 -0.597 -5.094 -0.806 1.00 0.00 H new ATOM 0 HB2 ASN A 84 -0.787 -2.858 -0.069 1.00 0.00 H new ATOM 0 HB3 ASN A 84 -2.055 -3.080 -1.258 1.00 0.00 H new ATOM 0 HD21 ASN A 84 -3.185 -1.316 1.974 1.00 0.00 H new ATOM 0 HD22 ASN A 84 -1.719 -1.156 1.000 1.00 0.00 H new