USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=6 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 Single : A 1 GLY N :NH3+ 141:sc= 0.057 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= -0.235 USER MOD Single : A 5 SER OG : rot 77:sc= 0.716 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 -31:sc= 0.0944 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -164:sc= 0.0727 (180deg=0.0138) USER MOD Single : A 30 THR OG1 : rot -32:sc= 0.153 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.028 -10.060 11.586 1.00 0.00 N ATOM 2 CA GLY A 1 13.495 -10.384 10.248 1.00 0.00 C ATOM 3 C GLY A 1 13.187 -9.247 9.303 1.00 0.00 C ATOM 4 O GLY A 1 12.125 -8.660 9.436 1.00 0.00 O ATOM 0 H1 GLY A 1 12.624 -10.910 12.028 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.826 -9.717 12.159 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.299 -9.320 11.530 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.568 -10.573 10.265 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.016 -11.298 9.898 1.00 0.00 H new ATOM 8 N ILE A 2 14.085 -8.929 8.340 1.00 0.00 N ATOM 9 CA ILE A 2 13.788 -7.867 7.380 1.00 0.00 C ATOM 10 C ILE A 2 12.915 -8.480 6.312 1.00 0.00 C ATOM 11 O ILE A 2 11.838 -7.959 6.067 1.00 0.00 O ATOM 12 CB ILE A 2 15.074 -7.217 6.782 1.00 0.00 C ATOM 13 CG1 ILE A 2 15.916 -6.572 7.928 1.00 0.00 C ATOM 14 CG2 ILE A 2 14.693 -6.176 5.690 1.00 0.00 C ATOM 15 CD1 ILE A 2 17.280 -5.997 7.461 1.00 0.00 C ATOM 0 H ILE A 2 14.990 -9.383 8.217 1.00 0.00 H new ATOM 0 HA ILE A 2 13.273 -7.046 7.878 1.00 0.00 H new ATOM 0 HB ILE A 2 15.684 -7.983 6.304 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.334 -5.773 8.387 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.094 -7.321 8.700 1.00 0.00 H new ATOM 0 HG21 ILE A 2 15.599 -5.730 5.281 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.140 -6.672 4.892 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.072 -5.396 6.131 1.00 0.00 H new ATOM 0 HD11 ILE A 2 17.805 -5.567 8.314 1.00 0.00 H new ATOM 0 HD12 ILE A 2 17.883 -6.796 7.029 1.00 0.00 H new ATOM 0 HD13 ILE A 2 17.111 -5.224 6.711 1.00 0.00 H new ATOM 27 N LEU A 3 13.349 -9.586 5.664 1.00 0.00 N ATOM 28 CA LEU A 3 12.523 -10.182 4.615 1.00 0.00 C ATOM 29 C LEU A 3 11.132 -10.457 5.135 1.00 0.00 C ATOM 30 O LEU A 3 10.193 -10.297 4.372 1.00 0.00 O ATOM 31 CB LEU A 3 13.178 -11.435 3.959 1.00 0.00 C ATOM 32 CG LEU A 3 13.297 -12.691 4.880 1.00 0.00 C ATOM 33 CD1 LEU A 3 12.020 -13.583 4.831 1.00 0.00 C ATOM 34 CD2 LEU A 3 14.521 -13.554 4.459 1.00 0.00 C ATOM 0 H LEU A 3 14.233 -10.061 5.846 1.00 0.00 H new ATOM 0 HA LEU A 3 12.442 -9.454 3.808 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.598 -11.707 3.077 1.00 0.00 H new ATOM 0 HB3 LEU A 3 14.176 -11.163 3.614 1.00 0.00 H new ATOM 0 HG LEU A 3 13.421 -12.322 5.898 1.00 0.00 H new ATOM 0 HD11 LEU A 3 12.152 -14.443 5.488 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.158 -13.003 5.161 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.856 -13.928 3.810 1.00 0.00 H new ATOM 0 HD21 LEU A 3 14.592 -14.426 5.109 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.398 -13.880 3.426 1.00 0.00 H new ATOM 0 HD23 LEU A 3 15.431 -12.961 4.546 1.00 0.00 H new ATOM 46 N SER A 4 10.967 -10.855 6.419 1.00 0.00 N ATOM 47 CA SER A 4 9.622 -11.100 6.934 1.00 0.00 C ATOM 48 C SER A 4 8.838 -9.810 6.881 1.00 0.00 C ATOM 49 O SER A 4 7.721 -9.809 6.390 1.00 0.00 O ATOM 50 CB SER A 4 9.645 -11.617 8.394 1.00 0.00 C ATOM 51 OG SER A 4 10.265 -10.629 9.232 1.00 0.00 O ATOM 0 H SER A 4 11.724 -11.005 7.086 1.00 0.00 H new ATOM 0 HA SER A 4 9.157 -11.867 6.315 1.00 0.00 H new ATOM 0 HB2 SER A 4 8.630 -11.819 8.738 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.194 -12.557 8.452 1.00 0.00 H new ATOM 0 HG SER A 4 10.281 -10.949 10.158 1.00 0.00 H new ATOM 57 N SER A 5 9.419 -8.698 7.386 1.00 0.00 N ATOM 58 CA SER A 5 8.708 -7.423 7.351 1.00 0.00 C ATOM 59 C SER A 5 8.371 -7.031 5.930 1.00 0.00 C ATOM 60 O SER A 5 7.263 -6.574 5.695 1.00 0.00 O ATOM 61 CB SER A 5 9.565 -6.296 7.988 1.00 0.00 C ATOM 62 OG SER A 5 10.013 -6.676 9.299 1.00 0.00 O ATOM 0 H SER A 5 10.348 -8.666 7.807 1.00 0.00 H new ATOM 0 HA SER A 5 7.788 -7.549 7.921 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.425 -6.083 7.352 1.00 0.00 H new ATOM 0 HB3 SER A 5 8.980 -5.379 8.050 1.00 0.00 H new ATOM 0 HG SER A 5 10.754 -7.312 9.220 1.00 0.00 H new ATOM 68 N PHE A 6 9.311 -7.193 4.970 1.00 0.00 N ATOM 69 CA PHE A 6 9.035 -6.765 3.600 1.00 0.00 C ATOM 70 C PHE A 6 7.962 -7.654 3.019 1.00 0.00 C ATOM 71 O PHE A 6 6.902 -7.144 2.699 1.00 0.00 O ATOM 72 CB PHE A 6 10.284 -6.736 2.673 1.00 0.00 C ATOM 73 CG PHE A 6 11.014 -5.386 2.777 1.00 0.00 C ATOM 74 CD1 PHE A 6 11.621 -4.998 3.977 1.00 0.00 C ATOM 75 CD2 PHE A 6 11.075 -4.521 1.676 1.00 0.00 C ATOM 76 CE1 PHE A 6 12.264 -3.761 4.082 1.00 0.00 C ATOM 77 CE2 PHE A 6 11.724 -3.287 1.777 1.00 0.00 C ATOM 78 CZ PHE A 6 12.319 -2.904 2.981 1.00 0.00 C ATOM 0 H PHE A 6 10.233 -7.603 5.120 1.00 0.00 H new ATOM 0 HA PHE A 6 8.698 -5.730 3.652 1.00 0.00 H new ATOM 0 HB2 PHE A 6 10.963 -7.543 2.946 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.980 -6.911 1.641 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.592 -5.660 4.830 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.617 -4.810 0.742 1.00 0.00 H new ATOM 0 HE1 PHE A 6 12.719 -3.468 5.017 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.765 -2.628 0.922 1.00 0.00 H new ATOM 0 HZ PHE A 6 12.819 -1.950 3.060 1.00 0.00 H new ATOM 88 N LYS A 7 8.182 -8.978 2.862 1.00 0.00 N ATOM 89 CA LYS A 7 7.133 -9.799 2.254 1.00 0.00 C ATOM 90 C LYS A 7 5.831 -9.597 2.994 1.00 0.00 C ATOM 91 O LYS A 7 4.789 -9.635 2.363 1.00 0.00 O ATOM 92 CB LYS A 7 7.518 -11.300 2.111 1.00 0.00 C ATOM 93 CG LYS A 7 7.573 -12.089 3.451 1.00 0.00 C ATOM 94 CD LYS A 7 6.212 -12.723 3.857 1.00 0.00 C ATOM 95 CE LYS A 7 6.247 -13.370 5.272 1.00 0.00 C ATOM 96 NZ LYS A 7 7.200 -14.499 5.384 1.00 0.00 N ATOM 0 H LYS A 7 9.031 -9.473 3.134 1.00 0.00 H new ATOM 0 HA LYS A 7 7.004 -9.458 1.227 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.799 -11.784 1.450 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.492 -11.366 1.626 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.321 -12.877 3.368 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.903 -11.418 4.244 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.437 -11.957 3.832 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.935 -13.480 3.123 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.512 -12.608 6.005 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.247 -13.723 5.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.172 -14.882 6.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.936 -15.244 4.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 8.161 -14.164 5.172 1.00 0.00 H new ATOM 110 N GLY A 8 5.844 -9.364 4.326 1.00 0.00 N ATOM 111 CA GLY A 8 4.585 -9.125 5.025 1.00 0.00 C ATOM 112 C GLY A 8 3.908 -7.881 4.499 1.00 0.00 C ATOM 113 O GLY A 8 2.726 -7.937 4.196 1.00 0.00 O ATOM 0 H GLY A 8 6.681 -9.339 4.909 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.926 -9.984 4.900 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.771 -9.019 6.094 1.00 0.00 H new ATOM 117 N VAL A 9 4.645 -6.749 4.407 1.00 0.00 N ATOM 118 CA VAL A 9 4.036 -5.475 4.013 1.00 0.00 C ATOM 119 C VAL A 9 4.273 -5.201 2.542 1.00 0.00 C ATOM 120 O VAL A 9 3.318 -5.042 1.798 1.00 0.00 O ATOM 121 CB VAL A 9 4.600 -4.322 4.901 1.00 0.00 C ATOM 122 CG1 VAL A 9 4.020 -2.944 4.476 1.00 0.00 C ATOM 123 CG2 VAL A 9 4.296 -4.594 6.402 1.00 0.00 C ATOM 0 H VAL A 9 5.646 -6.700 4.599 1.00 0.00 H new ATOM 0 HA VAL A 9 2.958 -5.533 4.167 1.00 0.00 H new ATOM 0 HB VAL A 9 5.680 -4.291 4.759 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.433 -2.163 5.114 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.285 -2.742 3.438 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.935 -2.959 4.577 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.696 -3.781 7.007 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.218 -4.659 6.549 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.761 -5.533 6.703 1.00 0.00 H new ATOM 133 N ALA A 10 5.551 -5.124 2.108 1.00 0.00 N ATOM 134 CA ALA A 10 5.859 -4.724 0.738 1.00 0.00 C ATOM 135 C ALA A 10 5.221 -5.596 -0.322 1.00 0.00 C ATOM 136 O ALA A 10 5.042 -5.093 -1.420 1.00 0.00 O ATOM 137 CB ALA A 10 7.390 -4.720 0.483 1.00 0.00 C ATOM 0 H ALA A 10 6.366 -5.332 2.684 1.00 0.00 H new ATOM 0 HA ALA A 10 5.440 -3.721 0.651 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.587 -4.418 -0.546 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.871 -4.019 1.165 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.789 -5.720 0.650 1.00 0.00 H new ATOM 143 N LYS A 11 4.885 -6.882 -0.057 1.00 0.00 N ATOM 144 CA LYS A 11 4.357 -7.733 -1.128 1.00 0.00 C ATOM 145 C LYS A 11 3.290 -7.050 -1.958 1.00 0.00 C ATOM 146 O LYS A 11 3.299 -7.238 -3.164 1.00 0.00 O ATOM 147 CB LYS A 11 3.811 -9.105 -0.639 1.00 0.00 C ATOM 148 CG LYS A 11 2.584 -8.983 0.309 1.00 0.00 C ATOM 149 CD LYS A 11 2.095 -10.378 0.791 1.00 0.00 C ATOM 150 CE LYS A 11 0.919 -10.248 1.797 1.00 0.00 C ATOM 151 NZ LYS A 11 0.448 -11.575 2.257 1.00 0.00 N ATOM 0 H LYS A 11 4.969 -7.331 0.855 1.00 0.00 H new ATOM 0 HA LYS A 11 5.231 -7.921 -1.752 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.533 -9.706 -1.505 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.607 -9.641 -0.122 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.849 -8.371 1.171 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.773 -8.471 -0.208 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.778 -10.971 -0.067 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.921 -10.913 1.261 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.237 -9.656 2.655 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.095 -9.711 1.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.337 -11.451 2.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.122 -12.130 1.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.228 -12.077 2.727 1.00 0.00 H new ATOM 165 N GLY A 12 2.373 -6.263 -1.344 1.00 0.00 N ATOM 166 CA GLY A 12 1.313 -5.605 -2.109 1.00 0.00 C ATOM 167 C GLY A 12 1.547 -4.115 -2.140 1.00 0.00 C ATOM 168 O GLY A 12 0.592 -3.363 -2.019 1.00 0.00 O ATOM 0 H GLY A 12 2.354 -6.078 -0.341 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.289 -5.999 -3.125 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.343 -5.820 -1.661 1.00 0.00 H new ATOM 172 N VAL A 13 2.813 -3.668 -2.309 1.00 0.00 N ATOM 173 CA VAL A 13 3.083 -2.234 -2.292 1.00 0.00 C ATOM 174 C VAL A 13 2.457 -1.577 -3.499 1.00 0.00 C ATOM 175 O VAL A 13 1.894 -0.507 -3.340 1.00 0.00 O ATOM 176 CB VAL A 13 4.596 -1.872 -2.180 1.00 0.00 C ATOM 177 CG1 VAL A 13 5.410 -2.196 -3.464 1.00 0.00 C ATOM 178 CG2 VAL A 13 4.769 -0.373 -1.810 1.00 0.00 C ATOM 0 H VAL A 13 3.628 -4.264 -2.453 1.00 0.00 H new ATOM 0 HA VAL A 13 2.627 -1.845 -1.382 1.00 0.00 H new ATOM 0 HB VAL A 13 4.999 -2.502 -1.387 1.00 0.00 H new ATOM 0 HG11 VAL A 13 6.453 -1.918 -3.313 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.346 -3.263 -3.676 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.003 -1.634 -4.305 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.830 -0.137 -1.736 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.312 0.247 -2.581 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.286 -0.176 -0.853 1.00 0.00 H new ATOM 188 N ALA A 14 2.540 -2.179 -4.707 1.00 0.00 N ATOM 189 CA ALA A 14 2.056 -1.494 -5.907 1.00 0.00 C ATOM 190 C ALA A 14 0.707 -0.851 -5.675 1.00 0.00 C ATOM 191 O ALA A 14 0.533 0.309 -6.014 1.00 0.00 O ATOM 192 CB ALA A 14 1.936 -2.470 -7.107 1.00 0.00 C ATOM 0 H ALA A 14 2.927 -3.109 -4.866 1.00 0.00 H new ATOM 0 HA ALA A 14 2.790 -0.722 -6.136 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.574 -1.929 -7.981 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.913 -2.900 -7.325 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.236 -3.268 -6.859 1.00 0.00 H new ATOM 198 N LYS A 15 -0.255 -1.601 -5.093 1.00 0.00 N ATOM 199 CA LYS A 15 -1.591 -1.053 -4.867 1.00 0.00 C ATOM 200 C LYS A 15 -1.625 -0.286 -3.563 1.00 0.00 C ATOM 201 O LYS A 15 -2.177 0.803 -3.537 1.00 0.00 O ATOM 202 CB LYS A 15 -2.653 -2.187 -4.856 1.00 0.00 C ATOM 203 CG LYS A 15 -2.704 -2.918 -6.229 1.00 0.00 C ATOM 204 CD LYS A 15 -3.609 -4.183 -6.232 1.00 0.00 C ATOM 205 CE LYS A 15 -5.112 -3.872 -5.991 1.00 0.00 C ATOM 206 NZ LYS A 15 -5.945 -5.085 -6.168 1.00 0.00 N ATOM 0 H LYS A 15 -0.127 -2.564 -4.781 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.829 -0.370 -5.683 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.418 -2.902 -4.068 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.633 -1.770 -4.626 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.064 -2.223 -6.987 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.692 -3.206 -6.515 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.501 -4.695 -7.188 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.261 -4.871 -5.461 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.248 -3.478 -4.984 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.441 -3.097 -6.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.944 -4.848 -6.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.832 -5.445 -7.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.645 -5.814 -5.490 1.00 0.00 H new ATOM 220 N ASP A 16 -1.055 -0.830 -2.462 1.00 0.00 N ATOM 221 CA ASP A 16 -1.167 -0.147 -1.173 1.00 0.00 C ATOM 222 C ASP A 16 -0.574 1.243 -1.237 1.00 0.00 C ATOM 223 O ASP A 16 -1.216 2.163 -0.755 1.00 0.00 O ATOM 224 CB ASP A 16 -0.486 -0.951 -0.035 1.00 0.00 C ATOM 225 CG ASP A 16 -0.725 -0.288 1.297 1.00 0.00 C ATOM 226 OD1 ASP A 16 -1.909 -0.242 1.725 1.00 0.00 O ATOM 227 OD2 ASP A 16 0.260 0.187 1.924 1.00 0.00 O ATOM 0 H ASP A 16 -0.534 -1.707 -2.447 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.231 -0.069 -0.951 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.877 -1.968 -0.017 1.00 0.00 H new ATOM 0 HB3 ASP A 16 0.585 -1.024 -0.224 1.00 0.00 H new ATOM 232 N LEU A 17 0.636 1.415 -1.823 1.00 0.00 N ATOM 233 CA LEU A 17 1.244 2.747 -1.916 1.00 0.00 C ATOM 234 C LEU A 17 0.197 3.747 -2.351 1.00 0.00 C ATOM 235 O LEU A 17 0.033 4.773 -1.709 1.00 0.00 O ATOM 236 CB LEU A 17 2.435 2.853 -2.931 1.00 0.00 C ATOM 237 CG LEU A 17 3.799 3.266 -2.298 1.00 0.00 C ATOM 238 CD1 LEU A 17 4.924 3.229 -3.374 1.00 0.00 C ATOM 239 CD2 LEU A 17 3.742 4.691 -1.681 1.00 0.00 C ATOM 0 H LEU A 17 1.192 0.662 -2.227 1.00 0.00 H new ATOM 0 HA LEU A 17 1.641 2.951 -0.921 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.558 1.890 -3.427 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.174 3.578 -3.702 1.00 0.00 H new ATOM 0 HG LEU A 17 4.014 2.552 -1.503 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.871 3.519 -2.920 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.009 2.220 -3.777 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.680 3.922 -4.179 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.712 4.940 -1.251 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.493 5.414 -2.458 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.981 4.720 -0.901 1.00 0.00 H new ATOM 251 N ALA A 18 -0.515 3.439 -3.458 1.00 0.00 N ATOM 252 CA ALA A 18 -1.533 4.361 -3.955 1.00 0.00 C ATOM 253 C ALA A 18 -2.584 4.567 -2.886 1.00 0.00 C ATOM 254 O ALA A 18 -2.909 5.702 -2.579 1.00 0.00 O ATOM 255 CB ALA A 18 -2.168 3.822 -5.264 1.00 0.00 C ATOM 0 H ALA A 18 -0.402 2.584 -4.003 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.070 5.320 -4.186 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.924 4.523 -5.618 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.395 3.708 -6.024 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.632 2.855 -5.072 1.00 0.00 H new ATOM 261 N GLY A 19 -3.119 3.477 -2.290 1.00 0.00 N ATOM 262 CA GLY A 19 -4.129 3.638 -1.246 1.00 0.00 C ATOM 263 C GLY A 19 -3.647 4.419 -0.043 1.00 0.00 C ATOM 264 O GLY A 19 -4.499 4.907 0.681 1.00 0.00 O ATOM 0 H GLY A 19 -2.872 2.512 -2.511 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.998 4.141 -1.669 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.460 2.652 -0.919 1.00 0.00 H new ATOM 268 N LYS A 20 -2.322 4.538 0.215 1.00 0.00 N ATOM 269 CA LYS A 20 -1.845 5.275 1.388 1.00 0.00 C ATOM 270 C LYS A 20 -1.533 6.714 1.035 1.00 0.00 C ATOM 271 O LYS A 20 -2.134 7.601 1.622 1.00 0.00 O ATOM 272 CB LYS A 20 -0.601 4.587 2.018 1.00 0.00 C ATOM 273 CG LYS A 20 -0.911 3.177 2.604 1.00 0.00 C ATOM 274 CD LYS A 20 -1.753 3.217 3.912 1.00 0.00 C ATOM 275 CE LYS A 20 -1.928 1.801 4.528 1.00 0.00 C ATOM 276 NZ LYS A 20 -2.685 1.853 5.800 1.00 0.00 N ATOM 0 H LYS A 20 -1.585 4.138 -0.366 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.646 5.269 2.128 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.178 4.496 1.261 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.204 5.223 2.809 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.445 2.591 1.856 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.028 2.661 2.802 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.268 3.871 4.637 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.733 3.645 3.701 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.448 1.157 3.820 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.949 1.356 4.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.784 0.892 6.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.175 2.449 6.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.628 2.255 5.626 1.00 0.00 H new ATOM 290 N LEU A 21 -0.599 6.997 0.097 1.00 0.00 N ATOM 291 CA LEU A 21 -0.286 8.395 -0.202 1.00 0.00 C ATOM 292 C LEU A 21 -1.527 9.074 -0.731 1.00 0.00 C ATOM 293 O LEU A 21 -1.781 10.204 -0.346 1.00 0.00 O ATOM 294 CB LEU A 21 0.850 8.594 -1.244 1.00 0.00 C ATOM 295 CG LEU A 21 2.248 8.069 -0.796 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.282 8.326 -1.930 1.00 0.00 C ATOM 297 CD2 LEU A 21 2.752 8.719 0.524 1.00 0.00 C ATOM 0 H LEU A 21 -0.076 6.305 -0.439 1.00 0.00 H new ATOM 0 HA LEU A 21 0.064 8.828 0.735 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.568 8.091 -2.169 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.933 9.657 -1.472 1.00 0.00 H new ATOM 0 HG LEU A 21 2.141 7.002 -0.602 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.261 7.960 -1.620 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.969 7.803 -2.834 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.342 9.395 -2.132 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.730 8.311 0.780 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.833 9.798 0.391 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.047 8.505 1.327 1.00 0.00 H new ATOM 309 N LEU A 22 -2.309 8.395 -1.602 1.00 0.00 N ATOM 310 CA LEU A 22 -3.536 8.991 -2.123 1.00 0.00 C ATOM 311 C LEU A 22 -4.710 8.409 -1.370 1.00 0.00 C ATOM 312 O LEU A 22 -5.695 8.041 -1.989 1.00 0.00 O ATOM 313 CB LEU A 22 -3.621 8.755 -3.657 1.00 0.00 C ATOM 314 CG LEU A 22 -2.331 9.152 -4.435 1.00 0.00 C ATOM 315 CD1 LEU A 22 -2.507 8.822 -5.944 1.00 0.00 C ATOM 316 CD2 LEU A 22 -1.979 10.655 -4.255 1.00 0.00 C ATOM 0 H LEU A 22 -2.109 7.456 -1.946 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.546 10.071 -1.972 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.833 7.702 -3.840 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.462 9.323 -4.055 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.504 8.573 -4.024 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.603 9.101 -6.485 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.687 7.754 -6.064 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.355 9.380 -6.342 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.073 10.886 -4.815 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.801 11.268 -4.625 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.816 10.867 -3.198 1.00 0.00 H new ATOM 328 N GLU A 23 -4.635 8.328 -0.021 1.00 0.00 N ATOM 329 CA GLU A 23 -5.780 7.834 0.741 1.00 0.00 C ATOM 330 C GLU A 23 -6.933 8.783 0.523 1.00 0.00 C ATOM 331 O GLU A 23 -8.039 8.328 0.279 1.00 0.00 O ATOM 332 CB GLU A 23 -5.460 7.705 2.257 1.00 0.00 C ATOM 333 CG GLU A 23 -6.630 7.076 3.056 1.00 0.00 C ATOM 334 CD GLU A 23 -6.258 6.984 4.515 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.539 6.015 4.883 1.00 0.00 O ATOM 336 OE2 GLU A 23 -6.677 7.875 5.301 1.00 0.00 O ATOM 0 H GLU A 23 -3.821 8.590 0.535 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.035 6.834 0.391 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.566 7.095 2.386 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.235 8.691 2.663 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.530 7.680 2.938 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.858 6.084 2.666 1.00 0.00 H new ATOM 343 N THR A 24 -6.671 10.108 0.596 1.00 0.00 N ATOM 344 CA THR A 24 -7.731 11.096 0.406 1.00 0.00 C ATOM 345 C THR A 24 -8.626 10.830 -0.788 1.00 0.00 C ATOM 346 O THR A 24 -9.766 11.263 -0.725 1.00 0.00 O ATOM 347 CB THR A 24 -7.155 12.536 0.276 1.00 0.00 C ATOM 348 OG1 THR A 24 -8.258 13.460 0.261 1.00 0.00 O ATOM 349 CG2 THR A 24 -6.296 12.704 -1.006 1.00 0.00 C ATOM 0 H THR A 24 -5.749 10.502 0.782 1.00 0.00 H new ATOM 0 HA THR A 24 -8.343 11.007 1.304 1.00 0.00 H new ATOM 0 HB THR A 24 -6.498 12.733 1.123 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.036 13.034 -0.155 1.00 0.00 H new ATOM 0 HG21 THR A 24 -5.914 13.724 -1.057 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.461 12.004 -0.979 1.00 0.00 H new ATOM 0 HG23 THR A 24 -6.909 12.502 -1.884 1.00 0.00 H new ATOM 357 N LEU A 25 -8.152 10.151 -1.865 1.00 0.00 N ATOM 358 CA LEU A 25 -8.996 9.920 -3.047 1.00 0.00 C ATOM 359 C LEU A 25 -8.948 8.489 -3.554 1.00 0.00 C ATOM 360 O LEU A 25 -10.011 7.946 -3.813 1.00 0.00 O ATOM 361 CB LEU A 25 -8.721 11.010 -4.128 1.00 0.00 C ATOM 362 CG LEU A 25 -7.323 10.956 -4.822 1.00 0.00 C ATOM 363 CD1 LEU A 25 -7.331 10.037 -6.079 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.857 12.376 -5.259 1.00 0.00 C ATOM 0 H LEU A 25 -7.210 9.765 -1.932 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.038 10.035 -2.749 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.489 10.931 -4.898 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.835 11.989 -3.664 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.633 10.547 -4.084 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.339 10.029 -6.530 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.605 9.023 -5.787 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.055 10.415 -6.801 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.881 12.307 -5.739 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.578 12.795 -5.961 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.786 13.021 -4.383 1.00 0.00 H new ATOM 376 N LYS A 26 -7.781 7.819 -3.717 1.00 0.00 N ATOM 377 CA LYS A 26 -7.806 6.449 -4.227 1.00 0.00 C ATOM 378 C LYS A 26 -8.538 5.570 -3.243 1.00 0.00 C ATOM 379 O LYS A 26 -9.464 4.887 -3.650 1.00 0.00 O ATOM 380 CB LYS A 26 -6.398 5.834 -4.468 1.00 0.00 C ATOM 381 CG LYS A 26 -5.641 6.475 -5.665 1.00 0.00 C ATOM 382 CD LYS A 26 -6.185 6.044 -7.056 1.00 0.00 C ATOM 383 CE LYS A 26 -5.264 6.552 -8.200 1.00 0.00 C ATOM 384 NZ LYS A 26 -5.755 6.112 -9.525 1.00 0.00 N ATOM 0 H LYS A 26 -6.855 8.194 -3.510 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.306 6.496 -5.194 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.799 5.951 -3.565 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.503 4.764 -4.645 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.702 7.560 -5.582 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.586 6.209 -5.600 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.259 4.957 -7.100 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.192 6.438 -7.194 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.214 7.640 -8.172 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.251 6.182 -8.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.118 6.467 -10.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.780 5.073 -9.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.713 6.486 -9.682 1.00 0.00 H new ATOM 398 N CYS A 27 -8.141 5.567 -1.951 1.00 0.00 N ATOM 399 CA CYS A 27 -8.786 4.659 -1.007 1.00 0.00 C ATOM 400 C CYS A 27 -10.284 4.850 -1.024 1.00 0.00 C ATOM 401 O CYS A 27 -10.996 3.867 -0.894 1.00 0.00 O ATOM 402 CB CYS A 27 -8.284 4.824 0.447 1.00 0.00 C ATOM 403 SG CYS A 27 -9.078 3.571 1.510 1.00 0.00 S ATOM 0 H CYS A 27 -7.408 6.159 -1.560 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.521 3.655 -1.338 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.200 4.714 0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.515 5.825 0.812 1.00 0.00 H new ATOM 408 N LYS A 28 -10.789 6.093 -1.187 1.00 0.00 N ATOM 409 CA LYS A 28 -12.238 6.281 -1.246 1.00 0.00 C ATOM 410 C LYS A 28 -12.746 5.632 -2.516 1.00 0.00 C ATOM 411 O LYS A 28 -13.741 4.926 -2.463 1.00 0.00 O ATOM 412 CB LYS A 28 -12.670 7.776 -1.247 1.00 0.00 C ATOM 413 CG LYS A 28 -12.615 8.458 0.153 1.00 0.00 C ATOM 414 CD LYS A 28 -11.194 8.473 0.777 1.00 0.00 C ATOM 415 CE LYS A 28 -11.108 9.253 2.120 1.00 0.00 C ATOM 416 NZ LYS A 28 -11.450 10.691 2.004 1.00 0.00 N ATOM 0 H LYS A 28 -10.233 6.944 -1.276 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.662 5.828 -0.350 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -12.027 8.328 -1.933 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.686 7.849 -1.634 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.975 9.483 0.064 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.295 7.939 0.829 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.869 7.446 0.942 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.499 8.917 0.064 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -11.778 8.788 2.842 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.097 9.161 2.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.117 11.196 2.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -10.992 11.090 1.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.481 10.797 1.921 1.00 0.00 H new ATOM 430 N ILE A 29 -12.078 5.868 -3.669 1.00 0.00 N ATOM 431 CA ILE A 29 -12.580 5.333 -4.934 1.00 0.00 C ATOM 432 C ILE A 29 -12.544 3.820 -4.879 1.00 0.00 C ATOM 433 O ILE A 29 -13.600 3.209 -4.913 1.00 0.00 O ATOM 434 CB ILE A 29 -11.813 5.911 -6.166 1.00 0.00 C ATOM 435 CG1 ILE A 29 -12.104 7.439 -6.317 1.00 0.00 C ATOM 436 CG2 ILE A 29 -12.185 5.136 -7.462 1.00 0.00 C ATOM 437 CD1 ILE A 29 -11.055 8.184 -7.187 1.00 0.00 C ATOM 0 H ILE A 29 -11.217 6.410 -3.740 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.614 5.650 -5.070 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.743 5.783 -6.001 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -13.091 7.571 -6.759 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -12.134 7.895 -5.327 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.639 5.556 -8.307 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.921 4.085 -7.346 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -13.256 5.223 -7.643 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.318 9.240 -7.250 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.069 8.082 -6.734 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.041 7.753 -8.188 1.00 0.00 H new ATOM 449 N THR A 30 -11.350 3.186 -4.800 1.00 0.00 N ATOM 450 CA THR A 30 -11.302 1.723 -4.802 1.00 0.00 C ATOM 451 C THR A 30 -11.963 1.138 -3.574 1.00 0.00 C ATOM 452 O THR A 30 -12.416 0.006 -3.647 1.00 0.00 O ATOM 453 CB THR A 30 -9.861 1.153 -4.943 1.00 0.00 C ATOM 454 OG1 THR A 30 -9.969 -0.251 -5.246 1.00 0.00 O ATOM 455 CG2 THR A 30 -9.008 1.341 -3.660 1.00 0.00 C ATOM 0 H THR A 30 -10.445 3.652 -4.737 1.00 0.00 H new ATOM 0 HA THR A 30 -11.861 1.421 -5.688 1.00 0.00 H new ATOM 0 HB THR A 30 -9.354 1.701 -5.737 1.00 0.00 H new ATOM 0 HG1 THR A 30 -10.772 -0.617 -4.819 1.00 0.00 H new ATOM 0 HG21 THR A 30 -8.014 0.924 -3.820 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.923 2.403 -3.432 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.487 0.828 -2.826 1.00 0.00 H new ATOM 463 N GLY A 31 -12.024 1.871 -2.438 1.00 0.00 N ATOM 464 CA GLY A 31 -12.575 1.291 -1.215 1.00 0.00 C ATOM 465 C GLY A 31 -11.506 0.441 -0.572 1.00 0.00 C ATOM 466 O GLY A 31 -11.729 -0.741 -0.366 1.00 0.00 O ATOM 0 H GLY A 31 -11.706 2.836 -2.353 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.896 2.078 -0.533 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.454 0.688 -1.443 1.00 0.00 H new ATOM 470 N CYS A 32 -10.329 1.035 -0.259 1.00 0.00 N ATOM 471 CA CYS A 32 -9.238 0.252 0.318 1.00 0.00 C ATOM 472 C CYS A 32 -9.641 -0.234 1.687 1.00 0.00 C ATOM 473 O CYS A 32 -8.808 -0.562 2.515 1.00 0.00 O ATOM 474 CB CYS A 32 -7.868 0.991 0.343 1.00 0.00 C ATOM 475 SG CYS A 32 -7.644 2.152 1.740 1.00 0.00 S ATOM 0 H CYS A 32 -10.125 2.025 -0.396 1.00 0.00 H new ATOM 0 HA CYS A 32 -9.072 -0.602 -0.339 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -7.071 0.248 0.376 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.752 1.542 -0.590 1.00 0.00 H new TER 480 CYS A 32