USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 254 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 1 GLY N :NH3+ -176:sc= 1 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -11:sc= 1.57 USER MOD Single : A 5 SER OG : rot 74:sc= 0.00309 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.564 -10.590 11.202 1.00 0.00 N ATOM 2 CA GLY A 1 13.477 -10.637 10.071 1.00 0.00 C ATOM 3 C GLY A 1 13.205 -9.482 9.140 1.00 0.00 C ATOM 4 O GLY A 1 12.154 -8.869 9.245 1.00 0.00 O ATOM 0 H1 GLY A 1 12.802 -11.349 11.872 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.648 -9.669 11.678 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.588 -10.719 10.866 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.508 -10.596 10.423 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.360 -11.580 9.537 1.00 0.00 H new ATOM 8 N ILE A 2 14.141 -9.183 8.209 1.00 0.00 N ATOM 9 CA ILE A 2 13.886 -8.125 7.234 1.00 0.00 C ATOM 10 C ILE A 2 12.930 -8.730 6.234 1.00 0.00 C ATOM 11 O ILE A 2 11.840 -8.204 6.068 1.00 0.00 O ATOM 12 CB ILE A 2 15.187 -7.563 6.581 1.00 0.00 C ATOM 13 CG1 ILE A 2 16.087 -6.915 7.679 1.00 0.00 C ATOM 14 CG2 ILE A 2 14.827 -6.552 5.455 1.00 0.00 C ATOM 15 CD1 ILE A 2 17.467 -6.433 7.157 1.00 0.00 C ATOM 0 H ILE A 2 15.045 -9.647 8.121 1.00 0.00 H new ATOM 0 HA ILE A 2 13.454 -7.245 7.710 1.00 0.00 H new ATOM 0 HB ILE A 2 15.750 -8.376 6.122 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.558 -6.067 8.115 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.245 -7.638 8.479 1.00 0.00 H new ATOM 0 HG21 ILE A 2 15.742 -6.166 5.006 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.232 -7.054 4.692 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.254 -5.726 5.877 1.00 0.00 H new ATOM 0 HD11 ILE A 2 18.034 -5.995 7.978 1.00 0.00 H new ATOM 0 HD12 ILE A 2 18.017 -7.280 6.748 1.00 0.00 H new ATOM 0 HD13 ILE A 2 17.320 -5.685 6.378 1.00 0.00 H new ATOM 27 N LEU A 3 13.309 -9.846 5.569 1.00 0.00 N ATOM 28 CA LEU A 3 12.385 -10.486 4.638 1.00 0.00 C ATOM 29 C LEU A 3 11.018 -10.700 5.250 1.00 0.00 C ATOM 30 O LEU A 3 10.042 -10.569 4.529 1.00 0.00 O ATOM 31 CB LEU A 3 12.898 -11.821 4.017 1.00 0.00 C ATOM 32 CG LEU A 3 12.905 -13.077 4.946 1.00 0.00 C ATOM 33 CD1 LEU A 3 13.167 -14.351 4.089 1.00 0.00 C ATOM 34 CD2 LEU A 3 13.972 -13.004 6.075 1.00 0.00 C ATOM 0 H LEU A 3 14.218 -10.300 5.662 1.00 0.00 H new ATOM 0 HA LEU A 3 12.310 -9.773 3.817 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.284 -12.047 3.145 1.00 0.00 H new ATOM 0 HB3 LEU A 3 13.914 -11.659 3.658 1.00 0.00 H new ATOM 0 HG LEU A 3 11.928 -13.115 5.428 1.00 0.00 H new ATOM 0 HD11 LEU A 3 13.172 -15.229 4.735 1.00 0.00 H new ATOM 0 HD12 LEU A 3 12.380 -14.455 3.342 1.00 0.00 H new ATOM 0 HD13 LEU A 3 14.132 -14.262 3.590 1.00 0.00 H new ATOM 0 HD21 LEU A 3 13.922 -13.908 6.682 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.965 -12.919 5.633 1.00 0.00 H new ATOM 0 HD23 LEU A 3 13.779 -12.134 6.703 1.00 0.00 H new ATOM 46 N SER A 4 10.909 -11.027 6.560 1.00 0.00 N ATOM 47 CA SER A 4 9.590 -11.252 7.146 1.00 0.00 C ATOM 48 C SER A 4 8.792 -9.969 7.100 1.00 0.00 C ATOM 49 O SER A 4 7.603 -10.018 6.827 1.00 0.00 O ATOM 50 CB SER A 4 9.682 -11.800 8.596 1.00 0.00 C ATOM 51 OG SER A 4 10.392 -10.917 9.478 1.00 0.00 O ATOM 0 H SER A 4 11.695 -11.135 7.201 1.00 0.00 H new ATOM 0 HA SER A 4 9.080 -12.014 6.557 1.00 0.00 H new ATOM 0 HB2 SER A 4 8.676 -11.962 8.983 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.179 -12.770 8.583 1.00 0.00 H new ATOM 0 HG SER A 4 10.831 -10.214 8.954 1.00 0.00 H new ATOM 57 N SER A 5 9.434 -8.805 7.358 1.00 0.00 N ATOM 58 CA SER A 5 8.704 -7.541 7.308 1.00 0.00 C ATOM 59 C SER A 5 8.327 -7.239 5.876 1.00 0.00 C ATOM 60 O SER A 5 7.177 -6.914 5.628 1.00 0.00 O ATOM 61 CB SER A 5 9.534 -6.353 7.869 1.00 0.00 C ATOM 62 OG SER A 5 9.796 -6.506 9.274 1.00 0.00 O ATOM 0 H SER A 5 10.423 -8.726 7.594 1.00 0.00 H new ATOM 0 HA SER A 5 7.817 -7.653 7.932 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.478 -6.281 7.328 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.996 -5.420 7.698 1.00 0.00 H new ATOM 0 HG SER A 5 10.475 -7.200 9.406 1.00 0.00 H new ATOM 68 N PHE A 6 9.275 -7.337 4.918 1.00 0.00 N ATOM 69 CA PHE A 6 8.959 -6.960 3.541 1.00 0.00 C ATOM 70 C PHE A 6 7.850 -7.844 3.017 1.00 0.00 C ATOM 71 O PHE A 6 6.876 -7.316 2.505 1.00 0.00 O ATOM 72 CB PHE A 6 10.184 -6.994 2.583 1.00 0.00 C ATOM 73 CG PHE A 6 10.954 -5.662 2.637 1.00 0.00 C ATOM 74 CD1 PHE A 6 11.712 -5.320 3.763 1.00 0.00 C ATOM 75 CD2 PHE A 6 10.901 -4.767 1.561 1.00 0.00 C ATOM 76 CE1 PHE A 6 12.380 -4.093 3.827 1.00 0.00 C ATOM 77 CE2 PHE A 6 11.576 -3.544 1.616 1.00 0.00 C ATOM 78 CZ PHE A 6 12.314 -3.203 2.752 1.00 0.00 C ATOM 0 H PHE A 6 10.229 -7.663 5.072 1.00 0.00 H new ATOM 0 HA PHE A 6 8.634 -5.920 3.566 1.00 0.00 H new ATOM 0 HB2 PHE A 6 10.846 -7.814 2.860 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.849 -7.185 1.563 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.782 -6.010 4.591 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.333 -5.024 0.679 1.00 0.00 H new ATOM 0 HE1 PHE A 6 12.948 -3.833 4.708 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.527 -2.862 0.780 1.00 0.00 H new ATOM 0 HZ PHE A 6 12.831 -2.256 2.799 1.00 0.00 H new ATOM 88 N LYS A 7 7.955 -9.188 3.129 1.00 0.00 N ATOM 89 CA LYS A 7 6.871 -10.034 2.629 1.00 0.00 C ATOM 90 C LYS A 7 5.596 -9.809 3.408 1.00 0.00 C ATOM 91 O LYS A 7 4.547 -10.108 2.862 1.00 0.00 O ATOM 92 CB LYS A 7 7.246 -11.542 2.551 1.00 0.00 C ATOM 93 CG LYS A 7 7.297 -12.279 3.921 1.00 0.00 C ATOM 94 CD LYS A 7 5.925 -12.838 4.402 1.00 0.00 C ATOM 95 CE LYS A 7 6.030 -13.667 5.715 1.00 0.00 C ATOM 96 NZ LYS A 7 6.727 -14.965 5.549 1.00 0.00 N ATOM 0 H LYS A 7 8.745 -9.683 3.543 1.00 0.00 H new ATOM 0 HA LYS A 7 6.695 -9.725 1.599 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.524 -12.048 1.910 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.219 -11.634 2.069 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.007 -13.103 3.850 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.680 -11.592 4.675 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.236 -12.008 4.557 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.499 -13.463 3.618 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.555 -13.076 6.465 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.027 -13.851 6.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.759 -15.461 6.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.215 -15.548 4.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.696 -14.798 5.212 1.00 0.00 H new ATOM 110 N GLY A 8 5.637 -9.298 4.663 1.00 0.00 N ATOM 111 CA GLY A 8 4.402 -8.973 5.380 1.00 0.00 C ATOM 112 C GLY A 8 3.955 -7.537 5.196 1.00 0.00 C ATOM 113 O GLY A 8 2.966 -7.178 5.818 1.00 0.00 O ATOM 0 H GLY A 8 6.495 -9.109 5.181 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.608 -9.638 5.040 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.547 -9.167 6.443 1.00 0.00 H new ATOM 117 N VAL A 9 4.641 -6.700 4.378 1.00 0.00 N ATOM 118 CA VAL A 9 4.281 -5.283 4.239 1.00 0.00 C ATOM 119 C VAL A 9 4.389 -4.852 2.789 1.00 0.00 C ATOM 120 O VAL A 9 3.409 -4.376 2.236 1.00 0.00 O ATOM 121 CB VAL A 9 5.188 -4.396 5.146 1.00 0.00 C ATOM 122 CG1 VAL A 9 4.924 -2.882 4.899 1.00 0.00 C ATOM 123 CG2 VAL A 9 4.970 -4.731 6.648 1.00 0.00 C ATOM 0 H VAL A 9 5.439 -6.987 3.812 1.00 0.00 H new ATOM 0 HA VAL A 9 3.248 -5.154 4.561 1.00 0.00 H new ATOM 0 HB VAL A 9 6.223 -4.615 4.883 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.571 -2.290 5.546 1.00 0.00 H new ATOM 0 HG12 VAL A 9 5.134 -2.641 3.857 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.882 -2.653 5.121 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.614 -4.099 7.259 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.928 -4.552 6.913 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.215 -5.778 6.826 1.00 0.00 H new ATOM 133 N ALA A 10 5.572 -4.993 2.148 1.00 0.00 N ATOM 134 CA ALA A 10 5.709 -4.600 0.748 1.00 0.00 C ATOM 135 C ALA A 10 4.935 -5.495 -0.199 1.00 0.00 C ATOM 136 O ALA A 10 4.724 -5.066 -1.322 1.00 0.00 O ATOM 137 CB ALA A 10 7.200 -4.619 0.315 1.00 0.00 C ATOM 0 H ALA A 10 6.420 -5.367 2.574 1.00 0.00 H new ATOM 0 HA ALA A 10 5.298 -3.592 0.685 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.279 -4.323 -0.731 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.767 -3.923 0.933 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.602 -5.625 0.439 1.00 0.00 H new ATOM 143 N LYS A 11 4.525 -6.729 0.188 1.00 0.00 N ATOM 144 CA LYS A 11 3.949 -7.658 -0.791 1.00 0.00 C ATOM 145 C LYS A 11 2.882 -7.115 -1.721 1.00 0.00 C ATOM 146 O LYS A 11 2.711 -7.711 -2.774 1.00 0.00 O ATOM 147 CB LYS A 11 3.492 -9.035 -0.217 1.00 0.00 C ATOM 148 CG LYS A 11 2.029 -9.174 0.317 1.00 0.00 C ATOM 149 CD LYS A 11 1.700 -8.593 1.726 1.00 0.00 C ATOM 150 CE LYS A 11 1.464 -7.063 1.760 1.00 0.00 C ATOM 151 NZ LYS A 11 0.939 -6.613 3.070 1.00 0.00 N ATOM 0 H LYS A 11 4.583 -7.087 1.141 1.00 0.00 H new ATOM 0 HA LYS A 11 4.833 -7.817 -1.408 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.632 -9.782 -0.998 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.168 -9.295 0.598 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.365 -8.696 -0.403 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.778 -10.235 0.327 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.810 -9.092 2.110 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.519 -8.835 2.403 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.400 -6.547 1.548 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.762 -6.787 0.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.795 -5.583 3.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.033 -7.086 3.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.620 -6.853 3.818 1.00 0.00 H new ATOM 165 N GLY A 12 2.159 -6.019 -1.390 1.00 0.00 N ATOM 166 CA GLY A 12 1.143 -5.480 -2.295 1.00 0.00 C ATOM 167 C GLY A 12 1.294 -3.981 -2.363 1.00 0.00 C ATOM 168 O GLY A 12 0.300 -3.270 -2.379 1.00 0.00 O ATOM 0 H GLY A 12 2.265 -5.505 -0.515 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.254 -5.915 -3.288 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.146 -5.743 -1.941 1.00 0.00 H new ATOM 172 N VAL A 13 2.555 -3.494 -2.404 1.00 0.00 N ATOM 173 CA VAL A 13 2.793 -2.054 -2.387 1.00 0.00 C ATOM 174 C VAL A 13 2.364 -1.437 -3.696 1.00 0.00 C ATOM 175 O VAL A 13 1.876 -0.321 -3.661 1.00 0.00 O ATOM 176 CB VAL A 13 4.274 -1.707 -2.040 1.00 0.00 C ATOM 177 CG1 VAL A 13 5.274 -2.068 -3.176 1.00 0.00 C ATOM 178 CG2 VAL A 13 4.438 -0.210 -1.660 1.00 0.00 C ATOM 0 H VAL A 13 3.396 -4.069 -2.448 1.00 0.00 H new ATOM 0 HA VAL A 13 2.185 -1.623 -1.592 1.00 0.00 H new ATOM 0 HB VAL A 13 4.519 -2.327 -1.178 1.00 0.00 H new ATOM 0 HG11 VAL A 13 6.285 -1.801 -2.869 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.227 -3.138 -3.376 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.012 -1.518 -4.080 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.483 -0.007 -1.425 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.126 0.414 -2.497 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.820 0.014 -0.791 1.00 0.00 H new ATOM 188 N ALA A 14 2.528 -2.119 -4.853 1.00 0.00 N ATOM 189 CA ALA A 14 2.190 -1.493 -6.132 1.00 0.00 C ATOM 190 C ALA A 14 0.889 -0.722 -6.050 1.00 0.00 C ATOM 191 O ALA A 14 0.872 0.447 -6.406 1.00 0.00 O ATOM 192 CB ALA A 14 2.086 -2.543 -7.271 1.00 0.00 C ATOM 0 H ALA A 14 2.882 -3.073 -4.919 1.00 0.00 H new ATOM 0 HA ALA A 14 3.000 -0.800 -6.359 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.834 -2.042 -8.206 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.041 -3.056 -7.381 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.310 -3.269 -7.027 1.00 0.00 H new ATOM 198 N LYS A 15 -0.206 -1.358 -5.574 1.00 0.00 N ATOM 199 CA LYS A 15 -1.485 -0.655 -5.457 1.00 0.00 C ATOM 200 C LYS A 15 -1.569 0.078 -4.137 1.00 0.00 C ATOM 201 O LYS A 15 -1.944 1.240 -4.127 1.00 0.00 O ATOM 202 CB LYS A 15 -2.667 -1.660 -5.572 1.00 0.00 C ATOM 203 CG LYS A 15 -4.051 -0.950 -5.541 1.00 0.00 C ATOM 204 CD LYS A 15 -5.251 -1.940 -5.601 1.00 0.00 C ATOM 205 CE LYS A 15 -5.299 -2.845 -6.866 1.00 0.00 C ATOM 206 NZ LYS A 15 -5.290 -2.083 -8.136 1.00 0.00 N ATOM 0 H LYS A 15 -0.223 -2.333 -5.274 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.551 0.069 -6.269 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.572 -2.225 -6.499 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.611 -2.378 -4.754 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.126 -0.354 -4.632 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.116 -0.259 -6.381 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.220 -2.578 -4.718 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.177 -1.367 -5.548 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.445 -3.522 -6.851 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.196 -3.462 -6.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.323 -2.744 -8.938 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.119 -1.455 -8.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.422 -1.513 -8.193 1.00 0.00 H new ATOM 220 N ASP A 16 -1.248 -0.590 -3.006 1.00 0.00 N ATOM 221 CA ASP A 16 -1.516 0.015 -1.701 1.00 0.00 C ATOM 222 C ASP A 16 -0.732 1.295 -1.490 1.00 0.00 C ATOM 223 O ASP A 16 -1.192 2.121 -0.719 1.00 0.00 O ATOM 224 CB ASP A 16 -1.251 -0.994 -0.547 1.00 0.00 C ATOM 225 CG ASP A 16 -1.908 -0.633 0.763 1.00 0.00 C ATOM 226 OD1 ASP A 16 -2.597 0.419 0.847 1.00 0.00 O ATOM 227 OD2 ASP A 16 -1.746 -1.423 1.733 1.00 0.00 O ATOM 0 H ASP A 16 -0.819 -1.515 -2.977 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.573 0.279 -1.688 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.601 -1.979 -0.855 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.175 -1.073 -0.390 1.00 0.00 H new ATOM 232 N LEU A 17 0.432 1.502 -2.153 1.00 0.00 N ATOM 233 CA LEU A 17 1.186 2.746 -1.955 1.00 0.00 C ATOM 234 C LEU A 17 0.245 3.906 -2.188 1.00 0.00 C ATOM 235 O LEU A 17 0.132 4.780 -1.342 1.00 0.00 O ATOM 236 CB LEU A 17 2.421 2.925 -2.899 1.00 0.00 C ATOM 237 CG LEU A 17 3.683 3.505 -2.189 1.00 0.00 C ATOM 238 CD1 LEU A 17 4.874 3.588 -3.185 1.00 0.00 C ATOM 239 CD2 LEU A 17 3.407 4.908 -1.585 1.00 0.00 C ATOM 0 H LEU A 17 0.852 0.842 -2.808 1.00 0.00 H new ATOM 0 HA LEU A 17 1.581 2.707 -0.940 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.674 1.959 -3.336 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.144 3.584 -3.722 1.00 0.00 H new ATOM 0 HG LEU A 17 3.938 2.829 -1.373 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.747 3.995 -2.675 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.105 2.591 -3.560 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.606 4.237 -4.019 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.309 5.279 -1.099 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.114 5.595 -2.379 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.603 4.837 -0.852 1.00 0.00 H new ATOM 251 N ALA A 18 -0.452 3.907 -3.348 1.00 0.00 N ATOM 252 CA ALA A 18 -1.425 4.962 -3.620 1.00 0.00 C ATOM 253 C ALA A 18 -2.470 4.955 -2.528 1.00 0.00 C ATOM 254 O ALA A 18 -2.855 6.018 -2.069 1.00 0.00 O ATOM 255 CB ALA A 18 -2.087 4.765 -5.007 1.00 0.00 C ATOM 0 H ALA A 18 -0.356 3.207 -4.084 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.915 5.925 -3.635 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.807 5.564 -5.183 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.321 4.789 -5.782 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.599 3.803 -5.032 1.00 0.00 H new ATOM 261 N GLY A 19 -2.932 3.768 -2.077 1.00 0.00 N ATOM 262 CA GLY A 19 -3.857 3.728 -0.947 1.00 0.00 C ATOM 263 C GLY A 19 -3.381 4.563 0.223 1.00 0.00 C ATOM 264 O GLY A 19 -4.226 5.144 0.884 1.00 0.00 O ATOM 0 H GLY A 19 -2.684 2.859 -2.469 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.835 4.085 -1.270 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.985 2.695 -0.623 1.00 0.00 H new ATOM 268 N LYS A 20 -2.058 4.640 0.516 1.00 0.00 N ATOM 269 CA LYS A 20 -1.594 5.479 1.625 1.00 0.00 C ATOM 270 C LYS A 20 -1.492 6.923 1.178 1.00 0.00 C ATOM 271 O LYS A 20 -2.162 7.768 1.749 1.00 0.00 O ATOM 272 CB LYS A 20 -0.203 5.093 2.213 1.00 0.00 C ATOM 273 CG LYS A 20 -0.198 3.816 3.100 1.00 0.00 C ATOM 274 CD LYS A 20 -0.379 2.508 2.284 1.00 0.00 C ATOM 275 CE LYS A 20 -0.155 1.231 3.144 1.00 0.00 C ATOM 276 NZ LYS A 20 -1.276 0.952 4.070 1.00 0.00 N ATOM 0 H LYS A 20 -1.323 4.145 0.012 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.339 5.325 2.406 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.496 4.948 1.389 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.170 5.929 2.804 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.741 3.767 3.651 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.997 3.890 3.838 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.383 2.485 1.860 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.320 2.506 1.448 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.015 0.375 2.484 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.764 1.344 3.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.070 0.091 4.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.396 1.754 4.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.151 0.815 3.525 1.00 0.00 H new ATOM 290 N LEU A 21 -0.635 7.240 0.179 1.00 0.00 N ATOM 291 CA LEU A 21 -0.376 8.646 -0.135 1.00 0.00 C ATOM 292 C LEU A 21 -1.640 9.288 -0.651 1.00 0.00 C ATOM 293 O LEU A 21 -1.966 10.386 -0.227 1.00 0.00 O ATOM 294 CB LEU A 21 0.744 8.853 -1.194 1.00 0.00 C ATOM 295 CG LEU A 21 2.150 8.324 -0.775 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.162 8.569 -1.930 1.00 0.00 C ATOM 297 CD2 LEU A 21 2.681 8.972 0.534 1.00 0.00 C ATOM 0 H LEU A 21 -0.134 6.564 -0.398 1.00 0.00 H new ATOM 0 HA LEU A 21 -0.038 9.107 0.793 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.446 8.358 -2.118 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.823 9.918 -1.414 1.00 0.00 H new ATOM 0 HG LEU A 21 2.044 7.257 -0.578 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.145 8.199 -1.637 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.828 8.043 -2.824 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.224 9.637 -2.139 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.663 8.562 0.771 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.761 10.051 0.399 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.992 8.759 1.351 1.00 0.00 H new ATOM 309 N LEU A 22 -2.362 8.600 -1.564 1.00 0.00 N ATOM 310 CA LEU A 22 -3.603 9.141 -2.107 1.00 0.00 C ATOM 311 C LEU A 22 -4.765 8.525 -1.363 1.00 0.00 C ATOM 312 O LEU A 22 -5.724 8.115 -1.996 1.00 0.00 O ATOM 313 CB LEU A 22 -3.654 8.865 -3.638 1.00 0.00 C ATOM 314 CG LEU A 22 -2.366 9.293 -4.405 1.00 0.00 C ATOM 315 CD1 LEU A 22 -2.536 8.999 -5.922 1.00 0.00 C ATOM 316 CD2 LEU A 22 -2.027 10.794 -4.191 1.00 0.00 C ATOM 0 H LEU A 22 -2.102 7.684 -1.928 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.658 10.221 -1.973 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.823 7.800 -3.799 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.509 9.391 -4.063 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.536 8.711 -4.004 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.634 9.300 -6.454 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.706 7.932 -6.069 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.388 9.559 -6.308 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.122 11.045 -4.745 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.853 11.408 -4.549 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.867 10.983 -3.130 1.00 0.00 H new ATOM 328 N GLU A 23 -4.719 8.450 -0.012 1.00 0.00 N ATOM 329 CA GLU A 23 -5.848 7.872 0.716 1.00 0.00 C ATOM 330 C GLU A 23 -7.064 8.727 0.440 1.00 0.00 C ATOM 331 O GLU A 23 -8.109 8.189 0.111 1.00 0.00 O ATOM 332 CB GLU A 23 -5.583 7.770 2.244 1.00 0.00 C ATOM 333 CG GLU A 23 -6.680 6.948 2.970 1.00 0.00 C ATOM 334 CD GLU A 23 -6.442 6.943 4.459 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.374 6.427 4.887 1.00 0.00 O ATOM 336 OE2 GLU A 23 -7.316 7.451 5.212 1.00 0.00 O ATOM 0 H GLU A 23 -3.942 8.771 0.567 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.006 6.850 0.370 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.611 7.307 2.413 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.538 8.772 2.672 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.661 7.371 2.755 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.684 5.925 2.594 1.00 0.00 H new ATOM 343 N THR A 24 -6.921 10.068 0.559 1.00 0.00 N ATOM 344 CA THR A 24 -8.041 10.978 0.317 1.00 0.00 C ATOM 345 C THR A 24 -8.863 10.644 -0.911 1.00 0.00 C ATOM 346 O THR A 24 -10.052 10.924 -0.877 1.00 0.00 O ATOM 347 CB THR A 24 -7.562 12.454 0.207 1.00 0.00 C ATOM 348 OG1 THR A 24 -8.725 13.298 0.121 1.00 0.00 O ATOM 349 CG2 THR A 24 -6.644 12.682 -1.024 1.00 0.00 C ATOM 0 H THR A 24 -6.049 10.529 0.818 1.00 0.00 H new ATOM 0 HA THR A 24 -8.686 10.849 1.186 1.00 0.00 H new ATOM 0 HB THR A 24 -6.970 12.697 1.089 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.445 14.235 0.052 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.335 13.727 -1.059 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.763 12.045 -0.944 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.189 12.434 -1.935 1.00 0.00 H new ATOM 357 N LEU A 25 -8.269 10.070 -1.988 1.00 0.00 N ATOM 358 CA LEU A 25 -9.021 9.803 -3.222 1.00 0.00 C ATOM 359 C LEU A 25 -8.860 8.377 -3.714 1.00 0.00 C ATOM 360 O LEU A 25 -9.871 7.773 -4.038 1.00 0.00 O ATOM 361 CB LEU A 25 -8.741 10.913 -4.282 1.00 0.00 C ATOM 362 CG LEU A 25 -7.290 10.985 -4.854 1.00 0.00 C ATOM 363 CD1 LEU A 25 -7.095 10.055 -6.089 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.933 12.440 -5.277 1.00 0.00 C ATOM 0 H LEU A 25 -7.289 9.791 -2.020 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.087 9.866 -3.003 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.429 10.769 -5.115 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.979 11.878 -3.835 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.630 10.650 -4.053 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.070 10.140 -6.451 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.294 9.022 -5.802 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.784 10.351 -6.880 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.918 12.465 -5.672 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.630 12.777 -6.045 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.001 13.098 -4.411 1.00 0.00 H new ATOM 376 N LYS A 26 -7.647 7.778 -3.793 1.00 0.00 N ATOM 377 CA LYS A 26 -7.556 6.401 -4.279 1.00 0.00 C ATOM 378 C LYS A 26 -8.333 5.508 -3.345 1.00 0.00 C ATOM 379 O LYS A 26 -9.212 4.800 -3.809 1.00 0.00 O ATOM 380 CB LYS A 26 -6.093 5.882 -4.372 1.00 0.00 C ATOM 381 CG LYS A 26 -5.981 4.381 -4.770 1.00 0.00 C ATOM 382 CD LYS A 26 -6.505 4.086 -6.203 1.00 0.00 C ATOM 383 CE LYS A 26 -6.087 2.668 -6.681 1.00 0.00 C ATOM 384 NZ LYS A 26 -6.607 2.377 -8.037 1.00 0.00 N ATOM 0 H LYS A 26 -6.760 8.212 -3.536 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.967 6.384 -5.288 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.550 6.483 -5.102 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.603 6.030 -3.410 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.939 4.070 -4.700 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.541 3.779 -4.054 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.592 4.171 -6.219 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.117 4.834 -6.895 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.000 2.589 -6.682 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.460 1.922 -5.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.310 1.423 -8.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.646 2.428 -8.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.231 3.075 -8.710 1.00 0.00 H new ATOM 398 N CYS A 27 -8.017 5.525 -2.030 1.00 0.00 N ATOM 399 CA CYS A 27 -8.663 4.581 -1.124 1.00 0.00 C ATOM 400 C CYS A 27 -10.163 4.735 -1.185 1.00 0.00 C ATOM 401 O CYS A 27 -10.855 3.730 -1.163 1.00 0.00 O ATOM 402 CB CYS A 27 -8.199 4.726 0.345 1.00 0.00 C ATOM 403 SG CYS A 27 -8.971 3.417 1.354 1.00 0.00 S ATOM 0 H CYS A 27 -7.345 6.159 -1.597 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.367 3.588 -1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.113 4.654 0.404 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.474 5.708 0.730 1.00 0.00 H new ATOM 408 N LYS A 28 -10.688 5.978 -1.269 1.00 0.00 N ATOM 409 CA LYS A 28 -12.137 6.143 -1.389 1.00 0.00 C ATOM 410 C LYS A 28 -12.599 5.487 -2.673 1.00 0.00 C ATOM 411 O LYS A 28 -13.590 4.773 -2.647 1.00 0.00 O ATOM 412 CB LYS A 28 -12.577 7.636 -1.394 1.00 0.00 C ATOM 413 CG LYS A 28 -12.717 8.247 0.030 1.00 0.00 C ATOM 414 CD LYS A 28 -11.424 8.155 0.885 1.00 0.00 C ATOM 415 CE LYS A 28 -11.607 8.847 2.264 1.00 0.00 C ATOM 416 NZ LYS A 28 -10.415 8.673 3.125 1.00 0.00 N ATOM 0 H LYS A 28 -10.149 6.844 -1.256 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.593 5.675 -0.517 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.851 8.219 -1.961 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.531 7.724 -1.914 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.006 9.294 -0.062 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.525 7.738 0.555 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.158 7.109 1.034 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.597 8.621 0.349 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.797 9.910 2.116 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.482 8.434 2.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -10.573 9.148 4.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.249 7.659 3.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -9.585 9.090 2.657 1.00 0.00 H new ATOM 430 N ILE A 29 -11.903 5.721 -3.808 1.00 0.00 N ATOM 431 CA ILE A 29 -12.374 5.178 -5.083 1.00 0.00 C ATOM 432 C ILE A 29 -12.288 3.666 -5.046 1.00 0.00 C ATOM 433 O ILE A 29 -13.324 3.021 -5.077 1.00 0.00 O ATOM 434 CB ILE A 29 -11.630 5.805 -6.305 1.00 0.00 C ATOM 435 CG1 ILE A 29 -12.006 7.315 -6.439 1.00 0.00 C ATOM 436 CG2 ILE A 29 -11.960 5.023 -7.610 1.00 0.00 C ATOM 437 CD1 ILE A 29 -11.021 8.124 -7.326 1.00 0.00 C ATOM 0 H ILE A 29 -11.042 6.265 -3.860 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.419 5.454 -5.221 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.555 5.732 -6.141 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -13.009 7.395 -6.858 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -12.039 7.762 -5.446 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.432 5.476 -8.449 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.646 3.985 -7.501 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -13.034 5.060 -7.795 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.345 9.164 -7.374 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.020 8.075 -6.897 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.006 7.702 -8.331 1.00 0.00 H new ATOM 449 N THR A 30 -11.075 3.067 -4.987 1.00 0.00 N ATOM 450 CA THR A 30 -10.987 1.605 -5.019 1.00 0.00 C ATOM 451 C THR A 30 -11.657 0.972 -3.819 1.00 0.00 C ATOM 452 O THR A 30 -12.064 -0.174 -3.923 1.00 0.00 O ATOM 453 CB THR A 30 -9.526 1.076 -5.133 1.00 0.00 C ATOM 454 OG1 THR A 30 -9.510 -0.335 -5.423 1.00 0.00 O ATOM 455 CG2 THR A 30 -8.714 1.267 -3.826 1.00 0.00 C ATOM 0 H THR A 30 -10.183 3.557 -4.920 1.00 0.00 H new ATOM 0 HA THR A 30 -11.518 1.312 -5.925 1.00 0.00 H new ATOM 0 HB THR A 30 -9.073 1.657 -5.936 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.583 -0.644 -5.492 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.704 0.880 -3.965 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.665 2.328 -3.580 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.201 0.728 -3.013 1.00 0.00 H new ATOM 463 N GLY A 31 -11.772 1.683 -2.673 1.00 0.00 N ATOM 464 CA GLY A 31 -12.323 1.062 -1.471 1.00 0.00 C ATOM 465 C GLY A 31 -11.233 0.245 -0.823 1.00 0.00 C ATOM 466 O GLY A 31 -11.415 -0.947 -0.629 1.00 0.00 O ATOM 0 H GLY A 31 -11.496 2.659 -2.567 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.688 1.824 -0.782 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.173 0.429 -1.725 1.00 0.00 H new ATOM 470 N CYS A 32 -10.081 0.877 -0.493 1.00 0.00 N ATOM 471 CA CYS A 32 -8.968 0.125 0.084 1.00 0.00 C ATOM 472 C CYS A 32 -9.352 -0.353 1.460 1.00 0.00 C ATOM 473 O CYS A 32 -9.522 -1.539 1.693 1.00 0.00 O ATOM 474 CB CYS A 32 -7.631 0.918 0.156 1.00 0.00 C ATOM 475 SG CYS A 32 -7.489 2.048 1.587 1.00 0.00 S ATOM 0 H CYS A 32 -9.911 1.875 -0.616 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.782 -0.714 -0.587 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.804 0.208 0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.518 1.498 -0.760 1.00 0.00 H new