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 Set 1.1: A 1 GLY N :NH3+ -176:sc= 0.956 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -4:sc= 1.46 USER MOD Single : A 5 SER OG : rot 75:sc= 0.172 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+ 164:sc= 0.577 (180deg=0.414) 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 -33:sc= 0.0676 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.934 -10.074 11.262 1.00 0.00 N ATOM 2 CA GLY A 1 13.797 -10.213 10.101 1.00 0.00 C ATOM 3 C GLY A 1 13.506 -9.116 9.108 1.00 0.00 C ATOM 4 O GLY A 1 12.463 -8.488 9.205 1.00 0.00 O ATOM 0 H1 GLY A 1 13.187 -10.792 11.970 1.00 0.00 H new ATOM 0 H2 GLY A 1 13.054 -9.126 11.672 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.943 -10.204 10.975 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.842 -10.170 10.407 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.641 -11.186 9.636 1.00 0.00 H new ATOM 8 N ILE A 2 14.416 -8.882 8.133 1.00 0.00 N ATOM 9 CA ILE A 2 14.147 -7.875 7.110 1.00 0.00 C ATOM 10 C ILE A 2 13.158 -8.502 6.159 1.00 0.00 C ATOM 11 O ILE A 2 12.106 -7.923 5.941 1.00 0.00 O ATOM 12 CB ILE A 2 15.427 -7.378 6.370 1.00 0.00 C ATOM 13 CG1 ILE A 2 16.402 -6.714 7.391 1.00 0.00 C ATOM 14 CG2 ILE A 2 15.037 -6.398 5.225 1.00 0.00 C ATOM 15 CD1 ILE A 2 17.761 -6.286 6.775 1.00 0.00 C ATOM 0 H ILE A 2 15.310 -9.365 8.043 1.00 0.00 H new ATOM 0 HA ILE A 2 13.747 -6.973 7.574 1.00 0.00 H new ATOM 0 HB ILE A 2 15.941 -8.226 5.917 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.918 -5.838 7.824 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.588 -7.412 8.208 1.00 0.00 H new ATOM 0 HG21 ILE A 2 15.938 -6.057 4.715 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.389 -6.909 4.513 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.511 -5.540 5.644 1.00 0.00 H new ATOM 0 HD11 ILE A 2 18.384 -5.833 7.546 1.00 0.00 H new ATOM 0 HD12 ILE A 2 18.267 -7.161 6.368 1.00 0.00 H new ATOM 0 HD13 ILE A 2 17.588 -5.563 5.978 1.00 0.00 H new ATOM 27 N LEU A 3 13.463 -9.690 5.586 1.00 0.00 N ATOM 28 CA LEU A 3 12.514 -10.304 4.661 1.00 0.00 C ATOM 29 C LEU A 3 11.177 -10.477 5.341 1.00 0.00 C ATOM 30 O LEU A 3 10.174 -10.306 4.669 1.00 0.00 O ATOM 31 CB LEU A 3 13.041 -11.618 4.010 1.00 0.00 C ATOM 32 CG LEU A 3 13.173 -12.843 4.970 1.00 0.00 C ATOM 33 CD1 LEU A 3 11.846 -13.651 5.086 1.00 0.00 C ATOM 34 CD2 LEU A 3 14.291 -13.800 4.466 1.00 0.00 C ATOM 0 H LEU A 3 14.323 -10.215 5.745 1.00 0.00 H new ATOM 0 HA LEU A 3 12.384 -9.624 3.819 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.373 -11.890 3.193 1.00 0.00 H new ATOM 0 HB3 LEU A 3 14.018 -11.418 3.570 1.00 0.00 H new ATOM 0 HG LEU A 3 13.421 -12.445 5.954 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.990 -14.492 5.764 1.00 0.00 H new ATOM 0 HD12 LEU A 3 11.059 -13.004 5.472 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.560 -14.023 4.102 1.00 0.00 H new ATOM 0 HD21 LEU A 3 14.374 -14.650 5.143 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.042 -14.155 3.466 1.00 0.00 H new ATOM 0 HD23 LEU A 3 15.241 -13.266 4.436 1.00 0.00 H new ATOM 46 N SER A 4 11.124 -10.799 6.656 1.00 0.00 N ATOM 47 CA SER A 4 9.828 -10.948 7.316 1.00 0.00 C ATOM 48 C SER A 4 9.078 -9.634 7.283 1.00 0.00 C ATOM 49 O SER A 4 7.872 -9.644 7.094 1.00 0.00 O ATOM 50 CB SER A 4 9.976 -11.464 8.773 1.00 0.00 C ATOM 51 OG SER A 4 10.774 -10.593 9.588 1.00 0.00 O ATOM 0 H SER A 4 11.937 -10.953 7.252 1.00 0.00 H new ATOM 0 HA SER A 4 9.256 -11.698 6.769 1.00 0.00 H new ATOM 0 HB2 SER A 4 8.987 -11.569 9.220 1.00 0.00 H new ATOM 0 HB3 SER A 4 10.426 -12.456 8.759 1.00 0.00 H new ATOM 0 HG SER A 4 11.130 -9.865 9.037 1.00 0.00 H new ATOM 57 N SER A 5 9.775 -8.488 7.460 1.00 0.00 N ATOM 58 CA SER A 5 9.088 -7.198 7.420 1.00 0.00 C ATOM 59 C SER A 5 8.653 -6.884 6.006 1.00 0.00 C ATOM 60 O SER A 5 7.537 -6.424 5.821 1.00 0.00 O ATOM 61 CB SER A 5 9.992 -6.041 7.929 1.00 0.00 C ATOM 62 OG SER A 5 10.319 -6.194 9.320 1.00 0.00 O ATOM 0 H SER A 5 10.780 -8.439 7.626 1.00 0.00 H new ATOM 0 HA SER A 5 8.222 -7.277 8.077 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.909 -6.010 7.341 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.484 -5.089 7.777 1.00 0.00 H new ATOM 0 HG SER A 5 10.993 -6.898 9.422 1.00 0.00 H new ATOM 68 N PHE A 6 9.524 -7.114 4.996 1.00 0.00 N ATOM 69 CA PHE A 6 9.167 -6.749 3.627 1.00 0.00 C ATOM 70 C PHE A 6 8.056 -7.665 3.172 1.00 0.00 C ATOM 71 O PHE A 6 6.997 -7.166 2.828 1.00 0.00 O ATOM 72 CB PHE A 6 10.360 -6.787 2.629 1.00 0.00 C ATOM 73 CG PHE A 6 11.169 -5.476 2.660 1.00 0.00 C ATOM 74 CD1 PHE A 6 11.822 -5.065 3.829 1.00 0.00 C ATOM 75 CD2 PHE A 6 11.260 -4.668 1.519 1.00 0.00 C ATOM 76 CE1 PHE A 6 12.531 -3.861 3.866 1.00 0.00 C ATOM 77 CE2 PHE A 6 11.975 -3.467 1.549 1.00 0.00 C ATOM 78 CZ PHE A 6 12.610 -3.060 2.725 1.00 0.00 C ATOM 0 H PHE A 6 10.446 -7.537 5.107 1.00 0.00 H new ATOM 0 HA PHE A 6 8.842 -5.709 3.634 1.00 0.00 H new ATOM 0 HB2 PHE A 6 11.014 -7.624 2.874 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.985 -6.960 1.620 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.777 -5.685 4.712 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.772 -4.976 0.606 1.00 0.00 H new ATOM 0 HE1 PHE A 6 13.018 -3.550 4.778 1.00 0.00 H new ATOM 0 HE2 PHE A 6 12.037 -2.853 0.662 1.00 0.00 H new ATOM 0 HZ PHE A 6 13.159 -2.130 2.751 1.00 0.00 H new ATOM 88 N LYS A 7 8.248 -9.002 3.161 1.00 0.00 N ATOM 89 CA LYS A 7 7.166 -9.878 2.710 1.00 0.00 C ATOM 90 C LYS A 7 5.885 -9.549 3.444 1.00 0.00 C ATOM 91 O LYS A 7 4.829 -9.687 2.851 1.00 0.00 O ATOM 92 CB LYS A 7 7.508 -11.394 2.816 1.00 0.00 C ATOM 93 CG LYS A 7 7.537 -11.933 4.278 1.00 0.00 C ATOM 94 CD LYS A 7 6.173 -12.474 4.805 1.00 0.00 C ATOM 95 CE LYS A 7 5.998 -14.010 4.622 1.00 0.00 C ATOM 96 NZ LYS A 7 6.046 -14.461 3.212 1.00 0.00 N ATOM 0 H LYS A 7 9.105 -9.474 3.447 1.00 0.00 H new ATOM 0 HA LYS A 7 7.028 -9.684 1.646 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.775 -11.963 2.244 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.480 -11.571 2.355 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.277 -12.731 4.341 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.874 -11.134 4.938 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.079 -12.230 5.863 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.363 -11.960 4.287 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.779 -14.523 5.183 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.044 -14.310 5.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.922 -15.493 3.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.284 -14.000 2.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.965 -14.207 2.797 1.00 0.00 H new ATOM 110 N GLY A 8 5.930 -9.105 4.722 1.00 0.00 N ATOM 111 CA GLY A 8 4.688 -8.754 5.406 1.00 0.00 C ATOM 112 C GLY A 8 4.057 -7.528 4.789 1.00 0.00 C ATOM 113 O GLY A 8 2.853 -7.532 4.584 1.00 0.00 O ATOM 0 H GLY A 8 6.781 -8.988 5.272 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.991 -9.591 5.354 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.889 -8.571 6.462 1.00 0.00 H new ATOM 117 N VAL A 9 4.853 -6.466 4.512 1.00 0.00 N ATOM 118 CA VAL A 9 4.297 -5.202 4.020 1.00 0.00 C ATOM 119 C VAL A 9 4.449 -5.101 2.515 1.00 0.00 C ATOM 120 O VAL A 9 3.452 -4.950 1.827 1.00 0.00 O ATOM 121 CB VAL A 9 4.983 -4.006 4.749 1.00 0.00 C ATOM 122 CG1 VAL A 9 4.454 -2.643 4.220 1.00 0.00 C ATOM 123 CG2 VAL A 9 4.763 -4.108 6.285 1.00 0.00 C ATOM 0 H VAL A 9 5.867 -6.468 4.622 1.00 0.00 H new ATOM 0 HA VAL A 9 3.230 -5.169 4.240 1.00 0.00 H new ATOM 0 HB VAL A 9 6.052 -4.057 4.540 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.952 -1.830 4.748 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.660 -2.562 3.153 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.379 -2.580 4.388 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.248 -3.266 6.779 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.695 -4.090 6.502 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.192 -5.040 6.653 1.00 0.00 H new ATOM 133 N ALA A 10 5.693 -5.168 1.987 1.00 0.00 N ATOM 134 CA ALA A 10 5.921 -4.993 0.554 1.00 0.00 C ATOM 135 C ALA A 10 4.986 -5.823 -0.299 1.00 0.00 C ATOM 136 O ALA A 10 4.572 -5.336 -1.339 1.00 0.00 O ATOM 137 CB ALA A 10 7.377 -5.364 0.162 1.00 0.00 C ATOM 0 H ALA A 10 6.537 -5.340 2.533 1.00 0.00 H new ATOM 0 HA ALA A 10 5.730 -3.937 0.363 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.512 -5.223 -0.910 1.00 0.00 H new ATOM 0 HB2 ALA A 10 8.074 -4.724 0.703 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.568 -6.406 0.417 1.00 0.00 H new ATOM 143 N LYS A 11 4.661 -7.071 0.116 1.00 0.00 N ATOM 144 CA LYS A 11 3.850 -7.964 -0.716 1.00 0.00 C ATOM 145 C LYS A 11 2.753 -7.301 -1.526 1.00 0.00 C ATOM 146 O LYS A 11 2.564 -7.719 -2.659 1.00 0.00 O ATOM 147 CB LYS A 11 3.203 -9.125 0.096 1.00 0.00 C ATOM 148 CG LYS A 11 2.297 -8.629 1.259 1.00 0.00 C ATOM 149 CD LYS A 11 1.639 -9.780 2.072 1.00 0.00 C ATOM 150 CE LYS A 11 0.648 -10.666 1.260 1.00 0.00 C ATOM 151 NZ LYS A 11 -0.413 -9.893 0.571 1.00 0.00 N ATOM 0 H LYS A 11 4.948 -7.469 1.010 1.00 0.00 H new ATOM 0 HA LYS A 11 4.591 -8.345 -1.418 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.612 -9.745 -0.578 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.991 -9.758 0.503 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.891 -8.013 1.934 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.514 -7.990 0.851 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.426 -10.416 2.477 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.108 -9.350 2.921 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.208 -11.238 0.520 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.182 -11.386 1.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.035 -10.544 0.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.971 -9.367 1.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 0.022 -9.224 -0.096 1.00 0.00 H new ATOM 165 N GLY A 12 2.014 -6.299 -0.990 1.00 0.00 N ATOM 166 CA GLY A 12 0.886 -5.721 -1.723 1.00 0.00 C ATOM 167 C GLY A 12 1.023 -4.221 -1.786 1.00 0.00 C ATOM 168 O GLY A 12 0.030 -3.521 -1.658 1.00 0.00 O ATOM 0 H GLY A 12 2.182 -5.889 -0.071 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.848 -6.133 -2.731 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.051 -5.988 -1.234 1.00 0.00 H new ATOM 172 N VAL A 13 2.262 -3.721 -1.992 1.00 0.00 N ATOM 173 CA VAL A 13 2.483 -2.277 -2.012 1.00 0.00 C ATOM 174 C VAL A 13 2.002 -1.678 -3.313 1.00 0.00 C ATOM 175 O VAL A 13 1.573 -0.538 -3.285 1.00 0.00 O ATOM 176 CB VAL A 13 3.970 -1.924 -1.709 1.00 0.00 C ATOM 177 CG1 VAL A 13 4.921 -2.232 -2.902 1.00 0.00 C ATOM 178 CG2 VAL A 13 4.132 -0.439 -1.280 1.00 0.00 C ATOM 0 H VAL A 13 3.097 -4.287 -2.142 1.00 0.00 H new ATOM 0 HA VAL A 13 1.890 -1.830 -1.214 1.00 0.00 H new ATOM 0 HB VAL A 13 4.260 -2.568 -0.879 1.00 0.00 H new ATOM 0 HG11 VAL A 13 5.943 -1.965 -2.631 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.874 -3.295 -3.140 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.613 -1.652 -3.772 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.183 -0.231 -1.077 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.782 0.212 -2.081 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.546 -0.254 -0.380 1.00 0.00 H new ATOM 188 N ALA A 14 2.057 -2.399 -4.458 1.00 0.00 N ATOM 189 CA ALA A 14 1.667 -1.793 -5.735 1.00 0.00 C ATOM 190 C ALA A 14 0.402 -0.969 -5.616 1.00 0.00 C ATOM 191 O ALA A 14 0.418 0.194 -5.991 1.00 0.00 O ATOM 192 CB ALA A 14 1.467 -2.868 -6.837 1.00 0.00 C ATOM 0 H ALA A 14 2.359 -3.371 -4.516 1.00 0.00 H new ATOM 0 HA ALA A 14 2.487 -1.133 -6.017 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.179 -2.384 -7.770 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.398 -3.415 -6.985 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.684 -3.561 -6.531 1.00 0.00 H new ATOM 198 N LYS A 15 -0.702 -1.549 -5.093 1.00 0.00 N ATOM 199 CA LYS A 15 -1.942 -0.783 -4.948 1.00 0.00 C ATOM 200 C LYS A 15 -1.871 0.035 -3.677 1.00 0.00 C ATOM 201 O LYS A 15 -2.145 1.225 -3.711 1.00 0.00 O ATOM 202 CB LYS A 15 -3.208 -1.686 -4.848 1.00 0.00 C ATOM 203 CG LYS A 15 -3.669 -2.305 -6.199 1.00 0.00 C ATOM 204 CD LYS A 15 -2.613 -3.238 -6.849 1.00 0.00 C ATOM 205 CE LYS A 15 -3.128 -3.937 -8.140 1.00 0.00 C ATOM 206 NZ LYS A 15 -4.227 -4.904 -7.904 1.00 0.00 N ATOM 0 H LYS A 15 -0.753 -2.517 -4.775 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.032 -0.161 -5.839 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.008 -2.493 -4.143 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.027 -1.097 -4.435 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.588 -2.868 -6.036 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.908 -1.501 -6.895 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.722 -2.657 -7.088 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.314 -3.997 -6.126 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.472 -3.176 -8.841 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.296 -4.457 -8.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.516 -5.328 -8.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.899 -5.652 -7.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.038 -4.411 -7.478 1.00 0.00 H new ATOM 220 N ASP A 16 -1.532 -0.606 -2.536 1.00 0.00 N ATOM 221 CA ASP A 16 -1.663 0.068 -1.246 1.00 0.00 C ATOM 222 C ASP A 16 -0.849 1.341 -1.153 1.00 0.00 C ATOM 223 O ASP A 16 -1.253 2.220 -0.409 1.00 0.00 O ATOM 224 CB ASP A 16 -1.267 -0.894 -0.093 1.00 0.00 C ATOM 225 CG ASP A 16 -1.571 -0.329 1.267 1.00 0.00 C ATOM 226 OD1 ASP A 16 -2.638 0.327 1.419 1.00 0.00 O ATOM 227 OD2 ASP A 16 -0.746 -0.546 2.196 1.00 0.00 O ATOM 0 H ASP A 16 -1.177 -1.561 -2.491 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.711 0.353 -1.152 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.797 -1.839 -0.216 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.202 -1.115 -0.160 1.00 0.00 H new ATOM 232 N LEU A 17 0.285 1.477 -1.882 1.00 0.00 N ATOM 233 CA LEU A 17 1.085 2.702 -1.782 1.00 0.00 C ATOM 234 C LEU A 17 0.172 3.877 -2.057 1.00 0.00 C ATOM 235 O LEU A 17 0.100 4.796 -1.257 1.00 0.00 O ATOM 236 CB LEU A 17 2.300 2.778 -2.765 1.00 0.00 C ATOM 237 CG LEU A 17 3.614 3.292 -2.102 1.00 0.00 C ATOM 238 CD1 LEU A 17 4.794 3.224 -3.113 1.00 0.00 C ATOM 239 CD2 LEU A 17 3.454 4.743 -1.573 1.00 0.00 C ATOM 0 H LEU A 17 0.650 0.773 -2.524 1.00 0.00 H new ATOM 0 HA LEU A 17 1.510 2.714 -0.779 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.479 1.788 -3.184 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.042 3.434 -3.596 1.00 0.00 H new ATOM 0 HG LEU A 17 3.830 2.644 -1.253 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.704 3.586 -2.635 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.939 2.193 -3.434 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.567 3.845 -3.979 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.389 5.069 -1.117 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.203 5.406 -2.401 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.658 4.773 -0.829 1.00 0.00 H new ATOM 251 N ALA A 18 -0.546 3.838 -3.202 1.00 0.00 N ATOM 252 CA ALA A 18 -1.490 4.908 -3.513 1.00 0.00 C ATOM 253 C ALA A 18 -2.558 4.944 -2.443 1.00 0.00 C ATOM 254 O ALA A 18 -2.931 6.025 -2.017 1.00 0.00 O ATOM 255 CB ALA A 18 -2.126 4.703 -4.911 1.00 0.00 C ATOM 0 H ALA A 18 -0.486 3.097 -3.900 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.958 5.859 -3.534 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.824 5.514 -5.116 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.343 4.698 -5.670 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.658 3.752 -4.933 1.00 0.00 H new ATOM 261 N GLY A 19 -3.057 3.778 -1.974 1.00 0.00 N ATOM 262 CA GLY A 19 -4.015 3.789 -0.870 1.00 0.00 C ATOM 263 C GLY A 19 -3.531 4.622 0.298 1.00 0.00 C ATOM 264 O GLY A 19 -4.360 5.245 0.941 1.00 0.00 O ATOM 0 H GLY A 19 -2.817 2.854 -2.334 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.969 4.181 -1.223 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.194 2.767 -0.536 1.00 0.00 H new ATOM 268 N LYS A 20 -2.211 4.647 0.604 1.00 0.00 N ATOM 269 CA LYS A 20 -1.710 5.487 1.697 1.00 0.00 C ATOM 270 C LYS A 20 -1.541 6.915 1.223 1.00 0.00 C ATOM 271 O LYS A 20 -2.231 7.789 1.724 1.00 0.00 O ATOM 272 CB LYS A 20 -0.353 4.990 2.288 1.00 0.00 C ATOM 273 CG LYS A 20 -0.509 3.953 3.437 1.00 0.00 C ATOM 274 CD LYS A 20 -1.275 2.673 3.011 1.00 0.00 C ATOM 275 CE LYS A 20 -1.438 1.666 4.188 1.00 0.00 C ATOM 276 NZ LYS A 20 -0.178 0.972 4.547 1.00 0.00 N ATOM 0 H LYS A 20 -1.496 4.106 0.117 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.456 5.426 2.490 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.239 4.545 1.488 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.206 5.848 2.660 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.480 3.672 3.800 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.033 4.421 4.270 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.259 2.950 2.633 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.743 2.189 2.192 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.813 2.198 5.062 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.190 0.923 3.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.278 0.533 5.484 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.027 0.237 3.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.603 1.659 4.568 1.00 0.00 H new ATOM 290 N LEU A 21 -0.608 7.187 0.281 1.00 0.00 N ATOM 291 CA LEU A 21 -0.309 8.578 -0.061 1.00 0.00 C ATOM 292 C LEU A 21 -1.553 9.257 -0.580 1.00 0.00 C ATOM 293 O LEU A 21 -1.833 10.373 -0.172 1.00 0.00 O ATOM 294 CB LEU A 21 0.809 8.738 -1.130 1.00 0.00 C ATOM 295 CG LEU A 21 2.214 8.211 -0.706 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.218 8.411 -1.877 1.00 0.00 C ATOM 297 CD2 LEU A 21 2.763 8.899 0.576 1.00 0.00 C ATOM 0 H LEU A 21 -0.073 6.486 -0.232 1.00 0.00 H new ATOM 0 HA LEU A 21 0.049 9.038 0.860 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.501 8.216 -2.036 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.897 9.794 -1.385 1.00 0.00 H new ATOM 0 HG LEU A 21 2.100 7.152 -0.473 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.200 8.043 -1.581 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.872 7.859 -2.751 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.286 9.471 -2.121 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.743 8.488 0.818 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.852 9.972 0.404 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.080 8.720 1.406 1.00 0.00 H new ATOM 309 N LEU A 22 -2.307 8.585 -1.478 1.00 0.00 N ATOM 310 CA LEU A 22 -3.523 9.173 -2.033 1.00 0.00 C ATOM 311 C LEU A 22 -4.719 8.602 -1.305 1.00 0.00 C ATOM 312 O LEU A 22 -5.680 8.219 -1.950 1.00 0.00 O ATOM 313 CB LEU A 22 -3.569 8.907 -3.565 1.00 0.00 C ATOM 314 CG LEU A 22 -2.257 9.288 -4.316 1.00 0.00 C ATOM 315 CD1 LEU A 22 -2.421 9.000 -5.835 1.00 0.00 C ATOM 316 CD2 LEU A 22 -1.865 10.775 -4.095 1.00 0.00 C ATOM 0 H LEU A 22 -2.091 7.650 -1.823 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.537 10.254 -1.893 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.778 7.851 -3.734 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.398 9.469 -3.996 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.452 8.677 -3.907 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.502 9.267 -6.357 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.628 7.940 -5.984 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.248 9.590 -6.230 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.945 10.993 -4.637 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.664 11.420 -4.461 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.711 10.956 -3.031 1.00 0.00 H new ATOM 328 N GLU A 23 -4.696 8.541 0.048 1.00 0.00 N ATOM 329 CA GLU A 23 -5.859 8.020 0.764 1.00 0.00 C ATOM 330 C GLU A 23 -7.038 8.915 0.464 1.00 0.00 C ATOM 331 O GLU A 23 -8.095 8.408 0.124 1.00 0.00 O ATOM 332 CB GLU A 23 -5.625 7.930 2.298 1.00 0.00 C ATOM 333 CG GLU A 23 -6.815 7.248 3.028 1.00 0.00 C ATOM 334 CD GLU A 23 -6.621 7.180 4.522 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.473 7.386 5.002 1.00 0.00 O ATOM 336 OE2 GLU A 23 -7.627 6.914 5.235 1.00 0.00 O ATOM 0 H GLU A 23 -3.915 8.835 0.635 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.048 7.002 0.423 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.711 7.370 2.493 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.478 8.932 2.702 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.732 7.796 2.810 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.946 6.239 2.637 1.00 0.00 H new ATOM 343 N THR A 24 -6.854 10.250 0.578 1.00 0.00 N ATOM 344 CA THR A 24 -7.951 11.188 0.335 1.00 0.00 C ATOM 345 C THR A 24 -8.764 10.899 -0.910 1.00 0.00 C ATOM 346 O THR A 24 -9.930 11.261 -0.904 1.00 0.00 O ATOM 347 CB THR A 24 -7.437 12.656 0.245 1.00 0.00 C ATOM 348 OG1 THR A 24 -8.537 13.573 0.105 1.00 0.00 O ATOM 349 CG2 THR A 24 -6.492 12.870 -0.968 1.00 0.00 C ATOM 0 H THR A 24 -5.968 10.687 0.833 1.00 0.00 H new ATOM 0 HA THR A 24 -8.606 11.055 1.196 1.00 0.00 H new ATOM 0 HB THR A 24 -6.890 12.844 1.169 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.194 14.490 0.052 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.158 13.907 -0.991 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.627 12.213 -0.876 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.026 12.640 -1.890 1.00 0.00 H new ATOM 357 N LEU A 25 -8.188 10.274 -1.969 1.00 0.00 N ATOM 358 CA LEU A 25 -8.940 10.027 -3.207 1.00 0.00 C ATOM 359 C LEU A 25 -8.815 8.598 -3.700 1.00 0.00 C ATOM 360 O LEU A 25 -9.841 8.023 -4.032 1.00 0.00 O ATOM 361 CB LEU A 25 -8.618 11.123 -4.269 1.00 0.00 C ATOM 362 CG LEU A 25 -7.162 11.140 -4.834 1.00 0.00 C ATOM 363 CD1 LEU A 25 -6.997 10.206 -6.070 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.748 12.581 -5.252 1.00 0.00 C ATOM 0 H LEU A 25 -7.224 9.941 -1.983 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.004 10.122 -2.990 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.307 11.001 -5.105 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.824 12.098 -3.826 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.520 10.778 -4.031 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.968 10.252 -6.426 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.237 9.181 -5.786 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.671 10.530 -6.863 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.730 12.568 -5.642 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.428 12.946 -6.022 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.796 13.239 -4.385 1.00 0.00 H new ATOM 376 N LYS A 26 -7.619 7.966 -3.774 1.00 0.00 N ATOM 377 CA LYS A 26 -7.562 6.595 -4.277 1.00 0.00 C ATOM 378 C LYS A 26 -8.366 5.710 -3.359 1.00 0.00 C ATOM 379 O LYS A 26 -9.255 5.023 -3.837 1.00 0.00 O ATOM 380 CB LYS A 26 -6.114 6.035 -4.372 1.00 0.00 C ATOM 381 CG LYS A 26 -6.048 4.545 -4.815 1.00 0.00 C ATOM 382 CD LYS A 26 -6.560 4.315 -6.264 1.00 0.00 C ATOM 383 CE LYS A 26 -6.191 2.896 -6.777 1.00 0.00 C ATOM 384 NZ LYS A 26 -6.701 2.667 -8.149 1.00 0.00 N ATOM 0 H LYS A 26 -6.723 8.371 -3.502 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.969 6.605 -5.288 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.545 6.640 -5.078 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.630 6.138 -3.401 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.018 4.196 -4.740 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.640 3.941 -4.127 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.642 4.444 -6.294 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.131 5.066 -6.927 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.108 2.773 -6.765 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.604 2.145 -6.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.438 1.711 -8.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.737 2.760 -8.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.287 3.369 -8.795 1.00 0.00 H new ATOM 398 N CYS A 27 -8.060 5.709 -2.042 1.00 0.00 N ATOM 399 CA CYS A 27 -8.736 4.776 -1.147 1.00 0.00 C ATOM 400 C CYS A 27 -10.233 4.949 -1.231 1.00 0.00 C ATOM 401 O CYS A 27 -10.938 3.956 -1.161 1.00 0.00 O ATOM 402 CB CYS A 27 -8.300 4.922 0.331 1.00 0.00 C ATOM 403 SG CYS A 27 -9.104 3.623 1.328 1.00 0.00 S ATOM 0 H CYS A 27 -7.376 6.322 -1.599 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.446 3.780 -1.482 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.216 4.840 0.412 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.574 5.907 0.707 1.00 0.00 H new ATOM 408 N LYS A 28 -10.744 6.191 -1.382 1.00 0.00 N ATOM 409 CA LYS A 28 -12.192 6.368 -1.496 1.00 0.00 C ATOM 410 C LYS A 28 -12.649 5.743 -2.796 1.00 0.00 C ATOM 411 O LYS A 28 -13.645 5.036 -2.795 1.00 0.00 O ATOM 412 CB LYS A 28 -12.635 7.860 -1.474 1.00 0.00 C ATOM 413 CG LYS A 28 -12.662 8.484 -0.047 1.00 0.00 C ATOM 414 CD LYS A 28 -11.280 8.471 0.657 1.00 0.00 C ATOM 415 CE LYS A 28 -11.247 9.301 1.971 1.00 0.00 C ATOM 416 NZ LYS A 28 -12.195 8.809 2.998 1.00 0.00 N ATOM 0 H LYS A 28 -10.194 7.049 -1.426 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.647 5.888 -0.629 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.959 8.440 -2.102 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.628 7.941 -1.915 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.017 9.512 -0.115 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.379 7.939 0.566 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.004 7.440 0.880 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.528 8.861 -0.029 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.237 9.282 2.380 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.478 10.341 1.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.125 9.403 3.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.165 8.852 2.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.962 7.825 3.243 1.00 0.00 H new ATOM 430 N ILE A 29 -11.939 5.999 -3.919 1.00 0.00 N ATOM 431 CA ILE A 29 -12.395 5.485 -5.210 1.00 0.00 C ATOM 432 C ILE A 29 -12.355 3.972 -5.180 1.00 0.00 C ATOM 433 O ILE A 29 -13.406 3.356 -5.268 1.00 0.00 O ATOM 434 CB ILE A 29 -11.591 6.090 -6.404 1.00 0.00 C ATOM 435 CG1 ILE A 29 -11.904 7.614 -6.543 1.00 0.00 C ATOM 436 CG2 ILE A 29 -11.906 5.326 -7.724 1.00 0.00 C ATOM 437 CD1 ILE A 29 -10.853 8.389 -7.384 1.00 0.00 C ATOM 0 H ILE A 29 -11.076 6.542 -3.950 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.425 5.800 -5.377 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.525 5.977 -6.204 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -12.885 7.735 -7.002 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -11.960 8.057 -5.549 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.335 5.764 -8.543 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.632 4.277 -7.611 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -12.971 5.402 -7.943 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.134 9.441 -7.438 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -9.873 8.299 -6.915 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -10.813 7.972 -8.390 1.00 0.00 H new ATOM 449 N THR A 30 -11.163 3.344 -5.062 1.00 0.00 N ATOM 450 CA THR A 30 -11.108 1.881 -5.084 1.00 0.00 C ATOM 451 C THR A 30 -11.811 1.275 -3.889 1.00 0.00 C ATOM 452 O THR A 30 -12.238 0.135 -3.989 1.00 0.00 O ATOM 453 CB THR A 30 -9.659 1.325 -5.181 1.00 0.00 C ATOM 454 OG1 THR A 30 -9.735 -0.068 -5.536 1.00 0.00 O ATOM 455 CG2 THR A 30 -8.868 1.478 -3.853 1.00 0.00 C ATOM 0 H THR A 30 -10.264 3.813 -4.955 1.00 0.00 H new ATOM 0 HA THR A 30 -11.634 1.586 -5.992 1.00 0.00 H new ATOM 0 HB THR A 30 -9.124 1.901 -5.936 1.00 0.00 H new ATOM 0 HG1 THR A 30 -10.536 -0.465 -5.133 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.864 1.073 -3.979 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.803 2.533 -3.588 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.381 0.935 -3.059 1.00 0.00 H new ATOM 463 N GLY A 31 -11.933 1.999 -2.752 1.00 0.00 N ATOM 464 CA GLY A 31 -12.527 1.402 -1.558 1.00 0.00 C ATOM 465 C GLY A 31 -11.480 0.552 -0.880 1.00 0.00 C ATOM 466 O GLY A 31 -11.717 -0.626 -0.665 1.00 0.00 O ATOM 0 H GLY A 31 -11.634 2.969 -2.647 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.881 2.180 -0.881 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.392 0.796 -1.827 1.00 0.00 H new ATOM 470 N CYS A 32 -10.307 1.140 -0.543 1.00 0.00 N ATOM 471 CA CYS A 32 -9.240 0.353 0.074 1.00 0.00 C ATOM 472 C CYS A 32 -9.641 -0.088 1.456 1.00 0.00 C ATOM 473 O CYS A 32 -10.540 0.479 2.054 1.00 0.00 O ATOM 474 CB CYS A 32 -7.863 1.075 0.127 1.00 0.00 C ATOM 475 SG CYS A 32 -7.657 2.214 1.543 1.00 0.00 S ATOM 0 H CYS A 32 -10.090 2.126 -0.687 1.00 0.00 H new ATOM 0 HA CYS A 32 -9.105 -0.513 -0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -7.074 0.324 0.164 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.726 1.636 -0.797 1.00 0.00 H new TER 480 CYS A 32