USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 241 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.124) USER MOD Single : A 3 TYR OH : rot 100:sc= -0.741 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.139 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot -120:sc= -1.35 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -2.93 K(o=-2.9,f=-12!) USER MOD Single : A 16 LYS NZ :NH3+ -145:sc= 0 (180deg=-0.037) USER MOD Single : A 24 THR OG1 : rot -56:sc= 0.483 USER MOD Single : A 26 THR OG1 : rot -69:sc= 1.04 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 13.638 -8.540 -3.974 1.00 0.00 N ATOM 2 CA LYS A 1 13.162 -7.158 -3.679 1.00 0.00 C ATOM 3 C LYS A 1 11.708 -7.194 -3.173 1.00 0.00 C ATOM 4 O LYS A 1 10.814 -7.532 -3.924 1.00 0.00 O ATOM 5 CB LYS A 1 13.242 -6.420 -5.016 1.00 0.00 C ATOM 6 CG LYS A 1 13.376 -4.918 -4.762 1.00 0.00 C ATOM 7 CD LYS A 1 11.987 -4.278 -4.737 1.00 0.00 C ATOM 8 CE LYS A 1 11.986 -3.096 -3.766 1.00 0.00 C ATOM 9 NZ LYS A 1 12.788 -2.041 -4.445 1.00 0.00 N ATOM 0 H1 LYS A 1 14.620 -8.504 -4.315 1.00 0.00 H new ATOM 0 H2 LYS A 1 13.593 -9.115 -3.109 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.034 -8.967 -4.705 1.00 0.00 H new ATOM 0 HA LYS A 1 13.757 -6.672 -2.906 1.00 0.00 H new ATOM 0 HB2 LYS A 1 14.095 -6.780 -5.592 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.350 -6.621 -5.609 1.00 0.00 H new ATOM 0 HG2 LYS A 1 13.886 -4.743 -3.815 1.00 0.00 H new ATOM 0 HG3 LYS A 1 13.985 -4.460 -5.541 1.00 0.00 H new ATOM 0 HD2 LYS A 1 11.712 -3.941 -5.737 1.00 0.00 H new ATOM 0 HD3 LYS A 1 11.242 -5.013 -4.432 1.00 0.00 H new ATOM 0 HE2 LYS A 1 10.972 -2.752 -3.563 1.00 0.00 H new ATOM 0 HE3 LYS A 1 12.426 -3.372 -2.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.667 -1.137 -3.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 13.793 -2.310 -4.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 12.465 -1.938 -5.428 1.00 0.00 H new ATOM 25 N PRO A 2 11.504 -6.846 -1.917 1.00 0.00 N ATOM 26 CA PRO A 2 10.129 -6.854 -1.356 1.00 0.00 C ATOM 27 C PRO A 2 9.315 -5.690 -1.925 1.00 0.00 C ATOM 28 O PRO A 2 9.864 -4.697 -2.367 1.00 0.00 O ATOM 29 CB PRO A 2 10.347 -6.682 0.144 1.00 0.00 C ATOM 30 CG PRO A 2 11.669 -5.997 0.268 1.00 0.00 C ATOM 31 CD PRO A 2 12.498 -6.418 -0.916 1.00 0.00 C ATOM 0 HA PRO A 2 9.575 -7.761 -1.597 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.551 -6.088 0.593 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.352 -7.645 0.655 1.00 0.00 H new ATOM 0 HG2 PRO A 2 11.542 -4.915 0.284 1.00 0.00 H new ATOM 0 HG3 PRO A 2 12.161 -6.274 1.201 1.00 0.00 H new ATOM 0 HD2 PRO A 2 13.109 -5.595 -1.287 1.00 0.00 H new ATOM 0 HD3 PRO A 2 13.179 -7.229 -0.658 1.00 0.00 H new ATOM 39 N TYR A 3 8.012 -5.809 -1.924 1.00 0.00 N ATOM 40 CA TYR A 3 7.154 -4.721 -2.468 1.00 0.00 C ATOM 41 C TYR A 3 7.083 -3.553 -1.477 1.00 0.00 C ATOM 42 O TYR A 3 6.087 -3.354 -0.813 1.00 0.00 O ATOM 43 CB TYR A 3 5.783 -5.369 -2.652 1.00 0.00 C ATOM 44 CG TYR A 3 4.895 -4.465 -3.460 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.302 -4.020 -4.722 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.658 -4.078 -2.946 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.466 -3.183 -5.470 1.00 0.00 C ATOM 48 CE2 TYR A 3 2.824 -3.247 -3.689 1.00 0.00 C ATOM 49 CZ TYR A 3 3.225 -2.796 -4.953 1.00 0.00 C ATOM 50 OH TYR A 3 2.397 -1.972 -5.687 1.00 0.00 O ATOM 0 H TYR A 3 7.505 -6.619 -1.567 1.00 0.00 H new ATOM 0 HA TYR A 3 7.539 -4.309 -3.401 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.890 -6.331 -3.153 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.330 -5.565 -1.680 1.00 0.00 H new ATOM 0 HD1 TYR A 3 6.260 -4.322 -5.119 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.347 -4.423 -1.971 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.778 -2.837 -6.444 1.00 0.00 H new ATOM 0 HE2 TYR A 3 1.866 -2.949 -3.290 1.00 0.00 H new ATOM 0 HH TYR A 3 1.706 -2.510 -6.126 1.00 0.00 H new ATOM 60 N THR A 4 8.138 -2.789 -1.365 1.00 0.00 N ATOM 61 CA THR A 4 8.147 -1.641 -0.400 1.00 0.00 C ATOM 62 C THR A 4 7.346 -0.434 -0.920 1.00 0.00 C ATOM 63 O THR A 4 7.283 0.588 -0.262 1.00 0.00 O ATOM 64 CB THR A 4 9.623 -1.254 -0.246 1.00 0.00 C ATOM 65 OG1 THR A 4 10.307 -1.449 -1.479 1.00 0.00 O ATOM 66 CG2 THR A 4 10.263 -2.119 0.838 1.00 0.00 C ATOM 0 H THR A 4 8.998 -2.908 -1.900 1.00 0.00 H new ATOM 0 HA THR A 4 7.681 -1.931 0.542 1.00 0.00 H new ATOM 0 HB THR A 4 9.692 -0.203 0.036 1.00 0.00 H new ATOM 0 HG1 THR A 4 11.249 -1.198 -1.374 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.312 -1.846 0.949 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.744 -1.960 1.784 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.190 -3.169 0.556 1.00 0.00 H new ATOM 74 N ALA A 5 6.747 -0.522 -2.087 1.00 0.00 N ATOM 75 CA ALA A 5 5.967 0.646 -2.634 1.00 0.00 C ATOM 76 C ALA A 5 6.838 1.904 -2.645 1.00 0.00 C ATOM 77 O ALA A 5 7.997 1.868 -2.275 1.00 0.00 O ATOM 78 CB ALA A 5 4.779 0.853 -1.679 1.00 0.00 C ATOM 0 H ALA A 5 6.762 -1.348 -2.685 1.00 0.00 H new ATOM 0 HA ALA A 5 5.638 0.456 -3.656 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.175 1.691 -2.026 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.169 -0.050 -1.656 1.00 0.00 H new ATOM 0 HB3 ALA A 5 5.151 1.065 -0.676 1.00 0.00 H new ATOM 84 N ARG A 6 6.280 3.016 -3.040 1.00 0.00 N ATOM 85 CA ARG A 6 7.049 4.280 -3.049 1.00 0.00 C ATOM 86 C ARG A 6 6.729 5.065 -1.776 1.00 0.00 C ATOM 87 O ARG A 6 6.589 6.273 -1.798 1.00 0.00 O ATOM 88 CB ARG A 6 6.575 5.037 -4.291 1.00 0.00 C ATOM 89 CG ARG A 6 6.930 4.238 -5.552 1.00 0.00 C ATOM 90 CD ARG A 6 7.472 5.183 -6.629 1.00 0.00 C ATOM 91 NE ARG A 6 8.957 5.138 -6.464 1.00 0.00 N ATOM 92 CZ ARG A 6 9.664 4.107 -6.883 1.00 0.00 C ATOM 93 NH1 ARG A 6 9.099 3.076 -7.468 1.00 0.00 N ATOM 94 NH2 ARG A 6 10.958 4.111 -6.713 1.00 0.00 N ATOM 0 H ARG A 6 5.315 3.097 -3.359 1.00 0.00 H new ATOM 0 HA ARG A 6 8.127 4.120 -3.077 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.498 5.197 -4.242 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.042 6.021 -4.329 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.674 3.478 -5.314 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.048 3.716 -5.923 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.175 4.858 -7.626 1.00 0.00 H new ATOM 0 HD3 ARG A 6 7.090 6.195 -6.496 1.00 0.00 H new ATOM 0 HE ARG A 6 9.434 5.922 -6.018 1.00 0.00 H new ATOM 0 HH11 ARG A 6 8.089 3.059 -7.608 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.670 2.292 -7.782 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.410 4.905 -6.261 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.517 3.320 -7.032 1.00 0.00 H new ATOM 108 N ILE A 7 6.592 4.376 -0.667 1.00 0.00 N ATOM 109 CA ILE A 7 6.259 5.062 0.609 1.00 0.00 C ATOM 110 C ILE A 7 7.323 4.735 1.684 1.00 0.00 C ATOM 111 O ILE A 7 8.473 4.496 1.376 1.00 0.00 O ATOM 112 CB ILE A 7 4.837 4.535 0.952 1.00 0.00 C ATOM 113 CG1 ILE A 7 4.058 5.620 1.731 1.00 0.00 C ATOM 114 CG2 ILE A 7 4.890 3.209 1.744 1.00 0.00 C ATOM 115 CD1 ILE A 7 2.696 5.087 2.188 1.00 0.00 C ATOM 0 H ILE A 7 6.698 3.364 -0.597 1.00 0.00 H new ATOM 0 HA ILE A 7 6.262 6.150 0.548 1.00 0.00 H new ATOM 0 HB ILE A 7 4.315 4.321 0.019 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.638 5.940 2.597 1.00 0.00 H new ATOM 0 HG13 ILE A 7 3.917 6.497 1.100 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.876 2.875 1.963 1.00 0.00 H new ATOM 0 HG22 ILE A 7 5.401 2.451 1.150 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.431 3.364 2.678 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.165 5.867 2.734 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.111 4.790 1.318 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.842 4.224 2.838 1.00 0.00 H new ATOM 127 N LYS A 8 6.930 4.728 2.934 1.00 0.00 N ATOM 128 CA LYS A 8 7.860 4.424 4.072 1.00 0.00 C ATOM 129 C LYS A 8 8.818 3.265 3.762 1.00 0.00 C ATOM 130 O LYS A 8 9.905 3.192 4.302 1.00 0.00 O ATOM 131 CB LYS A 8 6.913 3.993 5.195 1.00 0.00 C ATOM 132 CG LYS A 8 7.705 3.754 6.484 1.00 0.00 C ATOM 133 CD LYS A 8 6.826 3.013 7.496 1.00 0.00 C ATOM 134 CE LYS A 8 7.260 3.374 8.924 1.00 0.00 C ATOM 135 NZ LYS A 8 7.633 2.077 9.557 1.00 0.00 N ATOM 0 H LYS A 8 5.972 4.927 3.224 1.00 0.00 H new ATOM 0 HA LYS A 8 8.492 5.281 4.305 1.00 0.00 H new ATOM 0 HB2 LYS A 8 6.157 4.761 5.360 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.386 3.083 4.908 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.601 3.171 6.270 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.036 4.705 6.902 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.780 3.279 7.346 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.907 1.937 7.343 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.102 4.066 8.917 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.452 3.861 9.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.941 2.244 10.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.810 1.441 9.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.409 1.639 9.020 1.00 0.00 H new ATOM 149 N GLY A 9 8.401 2.346 2.935 1.00 0.00 N ATOM 150 CA GLY A 9 9.260 1.169 2.634 1.00 0.00 C ATOM 151 C GLY A 9 8.884 0.075 3.628 1.00 0.00 C ATOM 152 O GLY A 9 9.720 -0.653 4.126 1.00 0.00 O ATOM 0 H GLY A 9 7.501 2.361 2.455 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.104 0.830 1.610 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.315 1.428 2.727 1.00 0.00 H new ATOM 156 N ARG A 10 7.612 -0.028 3.921 1.00 0.00 N ATOM 157 CA ARG A 10 7.131 -1.057 4.893 1.00 0.00 C ATOM 158 C ARG A 10 7.373 -2.481 4.341 1.00 0.00 C ATOM 159 O ARG A 10 7.237 -3.446 5.064 1.00 0.00 O ATOM 160 CB ARG A 10 5.618 -0.721 5.103 1.00 0.00 C ATOM 161 CG ARG A 10 4.724 -1.974 5.040 1.00 0.00 C ATOM 162 CD ARG A 10 3.311 -1.627 5.520 1.00 0.00 C ATOM 163 NE ARG A 10 3.221 -2.189 6.904 1.00 0.00 N ATOM 164 CZ ARG A 10 2.057 -2.409 7.483 1.00 0.00 C ATOM 165 NH1 ARG A 10 0.923 -2.145 6.873 1.00 0.00 N ATOM 166 NH2 ARG A 10 2.029 -2.901 8.692 1.00 0.00 N ATOM 0 H ARG A 10 6.880 0.562 3.525 1.00 0.00 H new ATOM 0 HA ARG A 10 7.664 -1.038 5.844 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.488 -0.233 6.069 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.297 -0.010 4.341 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.688 -2.356 4.020 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.145 -2.764 5.661 1.00 0.00 H new ATOM 0 HD2 ARG A 10 3.148 -0.549 5.521 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.555 -2.063 4.867 1.00 0.00 H new ATOM 0 HE ARG A 10 4.079 -2.407 7.411 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.930 -1.760 5.928 1.00 0.00 H new ATOM 0 HH12 ARG A 10 0.036 -2.325 7.344 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.901 -3.111 9.178 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.135 -3.076 9.151 1.00 0.00 H new ATOM 180 N THR A 11 7.704 -2.610 3.063 1.00 0.00 N ATOM 181 CA THR A 11 7.947 -3.952 2.400 1.00 0.00 C ATOM 182 C THR A 11 6.616 -4.578 1.943 1.00 0.00 C ATOM 183 O THR A 11 6.523 -5.128 0.867 1.00 0.00 O ATOM 184 CB THR A 11 8.761 -4.841 3.394 1.00 0.00 C ATOM 185 OG1 THR A 11 9.832 -5.455 2.695 1.00 0.00 O ATOM 186 CG2 THR A 11 7.894 -5.935 4.038 1.00 0.00 C ATOM 0 H THR A 11 7.819 -1.816 2.434 1.00 0.00 H new ATOM 0 HA THR A 11 8.537 -3.846 1.490 1.00 0.00 H new ATOM 0 HB THR A 11 9.131 -4.196 4.190 1.00 0.00 H new ATOM 0 HG1 THR A 11 9.744 -6.429 2.752 1.00 0.00 H new ATOM 0 HG21 THR A 11 8.503 -6.527 4.721 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.076 -5.473 4.590 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.488 -6.582 3.261 1.00 0.00 H new ATOM 194 N PHE A 12 5.592 -4.447 2.741 1.00 0.00 N ATOM 195 CA PHE A 12 4.236 -4.970 2.394 1.00 0.00 C ATOM 196 C PHE A 12 4.263 -6.458 2.053 1.00 0.00 C ATOM 197 O PHE A 12 4.867 -6.878 1.085 1.00 0.00 O ATOM 198 CB PHE A 12 3.807 -4.132 1.192 1.00 0.00 C ATOM 199 CG PHE A 12 3.758 -2.687 1.612 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.920 -1.903 1.567 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.565 -2.144 2.074 1.00 0.00 C ATOM 202 CE1 PHE A 12 4.875 -0.569 1.988 1.00 0.00 C ATOM 203 CE2 PHE A 12 2.518 -0.820 2.489 1.00 0.00 C ATOM 204 CZ PHE A 12 3.675 -0.028 2.449 1.00 0.00 C ATOM 0 H PHE A 12 5.640 -3.984 3.649 1.00 0.00 H new ATOM 0 HA PHE A 12 3.543 -4.889 3.231 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.509 -4.264 0.368 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.830 -4.456 0.833 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.846 -2.327 1.209 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.674 -2.753 2.110 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.767 0.040 1.956 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.589 -0.399 2.843 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.637 1.001 2.775 1.00 0.00 H new ATOM 214 N SER A 13 3.579 -7.264 2.834 1.00 0.00 N ATOM 215 CA SER A 13 3.531 -8.736 2.549 1.00 0.00 C ATOM 216 C SER A 13 3.108 -8.961 1.092 1.00 0.00 C ATOM 217 O SER A 13 3.479 -9.938 0.469 1.00 0.00 O ATOM 218 CB SER A 13 2.482 -9.301 3.507 1.00 0.00 C ATOM 219 OG SER A 13 2.531 -10.721 3.473 1.00 0.00 O ATOM 0 H SER A 13 3.053 -6.966 3.655 1.00 0.00 H new ATOM 0 HA SER A 13 4.498 -9.220 2.688 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.668 -8.943 4.520 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.489 -8.953 3.223 1.00 0.00 H new ATOM 0 HG SER A 13 1.861 -11.086 4.087 1.00 0.00 H new ATOM 225 N ASN A 14 2.352 -8.038 0.545 1.00 0.00 N ATOM 226 CA ASN A 14 1.918 -8.156 -0.876 1.00 0.00 C ATOM 227 C ASN A 14 1.192 -6.885 -1.319 1.00 0.00 C ATOM 228 O ASN A 14 0.907 -6.012 -0.520 1.00 0.00 O ATOM 229 CB ASN A 14 0.979 -9.369 -0.937 1.00 0.00 C ATOM 230 CG ASN A 14 -0.182 -9.184 0.046 1.00 0.00 C ATOM 231 OD1 ASN A 14 -0.774 -8.127 0.115 1.00 0.00 O ATOM 232 ND2 ASN A 14 -0.532 -10.179 0.815 1.00 0.00 N ATOM 0 H ASN A 14 2.017 -7.205 1.028 1.00 0.00 H new ATOM 0 HA ASN A 14 2.770 -8.285 -1.544 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.593 -9.490 -1.949 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.530 -10.278 -0.695 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.303 -10.068 1.474 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.035 -11.068 0.757 1.00 0.00 H new ATOM 239 N GLU A 15 0.899 -6.772 -2.591 1.00 0.00 N ATOM 240 CA GLU A 15 0.196 -5.553 -3.103 1.00 0.00 C ATOM 241 C GLU A 15 -1.131 -5.354 -2.373 1.00 0.00 C ATOM 242 O GLU A 15 -1.600 -4.245 -2.207 1.00 0.00 O ATOM 243 CB GLU A 15 -0.036 -5.809 -4.593 1.00 0.00 C ATOM 244 CG GLU A 15 -0.619 -4.553 -5.242 1.00 0.00 C ATOM 245 CD GLU A 15 -1.052 -4.871 -6.675 1.00 0.00 C ATOM 246 OE1 GLU A 15 -2.115 -5.445 -6.837 1.00 0.00 O ATOM 247 OE2 GLU A 15 -0.312 -4.535 -7.585 1.00 0.00 O ATOM 0 H GLU A 15 1.117 -7.473 -3.299 1.00 0.00 H new ATOM 0 HA GLU A 15 0.782 -4.648 -2.939 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.903 -6.079 -5.077 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.717 -6.650 -4.727 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.471 -4.195 -4.665 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.123 -3.754 -5.244 1.00 0.00 H new ATOM 254 N LYS A 16 -1.725 -6.425 -1.922 1.00 0.00 N ATOM 255 CA LYS A 16 -3.017 -6.320 -1.180 1.00 0.00 C ATOM 256 C LYS A 16 -2.840 -5.418 0.045 1.00 0.00 C ATOM 257 O LYS A 16 -3.760 -4.752 0.478 1.00 0.00 O ATOM 258 CB LYS A 16 -3.362 -7.745 -0.757 1.00 0.00 C ATOM 259 CG LYS A 16 -4.878 -7.934 -0.789 1.00 0.00 C ATOM 260 CD LYS A 16 -5.339 -8.113 -2.237 1.00 0.00 C ATOM 261 CE LYS A 16 -6.868 -8.070 -2.297 1.00 0.00 C ATOM 262 NZ LYS A 16 -7.208 -6.621 -2.367 1.00 0.00 N ATOM 0 H LYS A 16 -1.370 -7.374 -2.036 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.809 -5.884 -1.789 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.882 -8.460 -1.425 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.982 -7.940 0.246 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.159 -8.804 -0.196 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.372 -7.071 -0.343 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.918 -7.327 -2.863 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.976 -9.062 -2.630 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.245 -8.607 -3.168 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.311 -8.538 -1.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.090 -6.446 -1.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.439 -6.063 -1.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.333 -6.341 -3.361 1.00 0.00 H new ATOM 276 N GLU A 17 -1.648 -5.382 0.588 1.00 0.00 N ATOM 277 CA GLU A 17 -1.379 -4.514 1.769 1.00 0.00 C ATOM 278 C GLU A 17 -1.200 -3.079 1.302 1.00 0.00 C ATOM 279 O GLU A 17 -1.810 -2.160 1.817 1.00 0.00 O ATOM 280 CB GLU A 17 -0.058 -5.023 2.352 1.00 0.00 C ATOM 281 CG GLU A 17 -0.113 -4.967 3.880 1.00 0.00 C ATOM 282 CD GLU A 17 -1.185 -5.929 4.397 1.00 0.00 C ATOM 283 OE1 GLU A 17 -1.051 -7.117 4.159 1.00 0.00 O ATOM 284 OE2 GLU A 17 -2.122 -5.460 5.022 1.00 0.00 O ATOM 0 H GLU A 17 -0.847 -5.921 0.259 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.189 -4.544 2.497 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.126 -6.046 2.022 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.770 -4.416 1.986 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.858 -5.232 4.298 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -0.334 -3.951 4.208 1.00 0.00 H new ATOM 291 N LEU A 18 -0.350 -2.889 0.328 1.00 0.00 N ATOM 292 CA LEU A 18 -0.101 -1.520 -0.186 1.00 0.00 C ATOM 293 C LEU A 18 -1.383 -0.931 -0.756 1.00 0.00 C ATOM 294 O LEU A 18 -1.733 0.168 -0.436 1.00 0.00 O ATOM 295 CB LEU A 18 0.951 -1.663 -1.281 1.00 0.00 C ATOM 296 CG LEU A 18 1.318 -0.272 -1.802 1.00 0.00 C ATOM 297 CD1 LEU A 18 1.970 0.550 -0.682 1.00 0.00 C ATOM 298 CD2 LEU A 18 2.288 -0.400 -2.978 1.00 0.00 C ATOM 0 H LEU A 18 0.182 -3.628 -0.132 1.00 0.00 H new ATOM 0 HA LEU A 18 0.239 -0.852 0.605 1.00 0.00 H new ATOM 0 HB2 LEU A 18 1.836 -2.164 -0.890 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.568 -2.281 -2.093 1.00 0.00 H new ATOM 0 HG LEU A 18 0.412 0.234 -2.136 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.229 1.539 -1.060 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.272 0.650 0.149 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.873 0.045 -0.339 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.547 0.593 -3.346 1.00 0.00 H new ATOM 0 HD22 LEU A 18 3.192 -0.912 -2.650 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.817 -0.972 -3.778 1.00 0.00 H new ATOM 310 N ARG A 19 -2.088 -1.654 -1.594 1.00 0.00 N ATOM 311 CA ARG A 19 -3.363 -1.110 -2.181 1.00 0.00 C ATOM 312 C ARG A 19 -4.257 -0.521 -1.062 1.00 0.00 C ATOM 313 O ARG A 19 -5.014 0.407 -1.279 1.00 0.00 O ATOM 314 CB ARG A 19 -3.988 -2.317 -2.928 1.00 0.00 C ATOM 315 CG ARG A 19 -5.051 -3.039 -2.088 1.00 0.00 C ATOM 316 CD ARG A 19 -6.362 -2.258 -2.183 1.00 0.00 C ATOM 317 NE ARG A 19 -7.188 -2.984 -3.200 1.00 0.00 N ATOM 318 CZ ARG A 19 -8.466 -2.708 -3.369 1.00 0.00 C ATOM 319 NH1 ARG A 19 -9.069 -1.775 -2.668 1.00 0.00 N ATOM 320 NH2 ARG A 19 -9.149 -3.376 -4.258 1.00 0.00 N ATOM 0 H ARG A 19 -1.840 -2.595 -1.899 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.217 -0.279 -2.871 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.438 -1.971 -3.859 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.201 -3.022 -3.197 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.191 -4.058 -2.449 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.728 -3.111 -1.049 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.869 -2.223 -1.219 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.183 -1.227 -2.487 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.753 -3.707 -3.773 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.547 -1.243 -1.972 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.059 -1.583 -2.820 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.693 -4.101 -4.812 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.139 -3.173 -4.399 1.00 0.00 H new ATOM 334 N ASP A 20 -4.128 -1.037 0.134 1.00 0.00 N ATOM 335 CA ASP A 20 -4.911 -0.501 1.284 1.00 0.00 C ATOM 336 C ASP A 20 -4.098 0.606 1.946 1.00 0.00 C ATOM 337 O ASP A 20 -4.629 1.600 2.405 1.00 0.00 O ATOM 338 CB ASP A 20 -5.092 -1.688 2.232 1.00 0.00 C ATOM 339 CG ASP A 20 -6.248 -2.562 1.742 1.00 0.00 C ATOM 340 OD1 ASP A 20 -6.027 -3.352 0.840 1.00 0.00 O ATOM 341 OD2 ASP A 20 -7.336 -2.425 2.278 1.00 0.00 O ATOM 0 H ASP A 20 -3.508 -1.814 0.363 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.874 -0.081 0.994 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.174 -2.274 2.278 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.294 -1.332 3.242 1.00 0.00 H new ATOM 346 N PHE A 21 -2.803 0.443 1.966 1.00 0.00 N ATOM 347 CA PHE A 21 -1.915 1.482 2.559 1.00 0.00 C ATOM 348 C PHE A 21 -1.873 2.695 1.620 1.00 0.00 C ATOM 349 O PHE A 21 -1.786 3.830 2.043 1.00 0.00 O ATOM 350 CB PHE A 21 -0.541 0.812 2.651 1.00 0.00 C ATOM 351 CG PHE A 21 0.261 1.466 3.744 1.00 0.00 C ATOM 352 CD1 PHE A 21 -0.253 1.548 5.043 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.524 1.987 3.455 1.00 0.00 C ATOM 354 CE1 PHE A 21 0.500 2.153 6.056 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.278 2.592 4.468 1.00 0.00 C ATOM 356 CZ PHE A 21 1.766 2.675 5.768 1.00 0.00 C ATOM 0 H PHE A 21 -2.318 -0.373 1.593 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.252 1.835 3.533 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.656 -0.252 2.856 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.017 0.898 1.699 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.230 1.145 5.264 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.919 1.923 2.452 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.104 2.217 7.059 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.255 2.995 4.246 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.348 3.142 6.549 1.00 0.00 H new ATOM 366 N LEU A 22 -1.953 2.440 0.343 1.00 0.00 N ATOM 367 CA LEU A 22 -1.942 3.533 -0.675 1.00 0.00 C ATOM 368 C LEU A 22 -3.141 4.453 -0.435 1.00 0.00 C ATOM 369 O LEU A 22 -3.081 5.645 -0.667 1.00 0.00 O ATOM 370 CB LEU A 22 -2.079 2.817 -2.035 1.00 0.00 C ATOM 371 CG LEU A 22 -0.872 3.101 -2.946 1.00 0.00 C ATOM 372 CD1 LEU A 22 0.463 2.808 -2.227 1.00 0.00 C ATOM 373 CD2 LEU A 22 -0.990 2.208 -4.188 1.00 0.00 C ATOM 0 H LEU A 22 -2.027 1.501 -0.047 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.040 4.143 -0.631 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.170 1.743 -1.874 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.994 3.144 -2.529 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.875 4.156 -3.220 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.293 3.020 -2.901 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.545 3.438 -1.341 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.494 1.759 -1.931 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.144 2.392 -4.850 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.992 1.161 -3.885 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.918 2.436 -4.713 1.00 0.00 H new ATOM 385 N GLU A 23 -4.233 3.893 0.031 1.00 0.00 N ATOM 386 CA GLU A 23 -5.447 4.719 0.293 1.00 0.00 C ATOM 387 C GLU A 23 -5.142 5.734 1.387 1.00 0.00 C ATOM 388 O GLU A 23 -5.599 6.861 1.350 1.00 0.00 O ATOM 389 CB GLU A 23 -6.529 3.735 0.737 1.00 0.00 C ATOM 390 CG GLU A 23 -7.904 4.394 0.625 1.00 0.00 C ATOM 391 CD GLU A 23 -8.126 5.326 1.817 1.00 0.00 C ATOM 392 OE1 GLU A 23 -8.129 4.836 2.935 1.00 0.00 O ATOM 393 OE2 GLU A 23 -8.290 6.514 1.593 1.00 0.00 O ATOM 0 H GLU A 23 -4.332 2.900 0.240 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.770 5.279 -0.585 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.494 2.838 0.119 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.348 3.421 1.765 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.974 4.956 -0.306 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -8.682 3.632 0.597 1.00 0.00 H new ATOM 400 N THR A 24 -4.322 5.354 2.327 1.00 0.00 N ATOM 401 CA THR A 24 -3.913 6.305 3.400 1.00 0.00 C ATOM 402 C THR A 24 -2.536 6.833 3.011 1.00 0.00 C ATOM 403 O THR A 24 -1.610 6.874 3.796 1.00 0.00 O ATOM 404 CB THR A 24 -3.863 5.486 4.700 1.00 0.00 C ATOM 405 OG1 THR A 24 -3.442 6.326 5.766 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.883 4.317 4.558 1.00 0.00 C ATOM 0 H THR A 24 -3.915 4.421 2.399 1.00 0.00 H new ATOM 0 HA THR A 24 -4.590 7.149 3.532 1.00 0.00 H new ATOM 0 HB THR A 24 -4.857 5.089 4.907 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.581 6.735 5.540 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.859 3.747 5.487 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.205 3.669 3.743 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.886 4.702 4.343 1.00 0.00 H new ATOM 414 N PHE A 25 -2.409 7.192 1.762 1.00 0.00 N ATOM 415 CA PHE A 25 -1.122 7.675 1.220 1.00 0.00 C ATOM 416 C PHE A 25 -1.411 8.481 -0.049 1.00 0.00 C ATOM 417 O PHE A 25 -0.687 8.439 -1.022 1.00 0.00 O ATOM 418 CB PHE A 25 -0.380 6.372 0.918 1.00 0.00 C ATOM 419 CG PHE A 25 0.919 6.576 0.156 1.00 0.00 C ATOM 420 CD1 PHE A 25 1.607 7.801 0.161 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.429 5.499 -0.570 1.00 0.00 C ATOM 422 CE1 PHE A 25 2.794 7.938 -0.570 1.00 0.00 C ATOM 423 CE2 PHE A 25 2.611 5.629 -1.295 1.00 0.00 C ATOM 424 CZ PHE A 25 3.297 6.852 -1.302 1.00 0.00 C ATOM 0 H PHE A 25 -3.169 7.167 1.082 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.548 8.327 1.879 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.165 5.860 1.856 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.032 5.718 0.340 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.221 8.636 0.728 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.902 4.556 -0.570 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.322 8.880 -0.570 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.999 4.789 -1.851 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.210 6.958 -1.869 1.00 0.00 H new ATOM 434 N THR A 26 -2.493 9.216 -0.035 1.00 0.00 N ATOM 435 CA THR A 26 -2.871 10.052 -1.226 1.00 0.00 C ATOM 436 C THR A 26 -3.012 9.164 -2.471 1.00 0.00 C ATOM 437 O THR A 26 -2.821 9.612 -3.586 1.00 0.00 O ATOM 438 CB THR A 26 -1.738 11.099 -1.424 1.00 0.00 C ATOM 439 OG1 THR A 26 -0.722 10.566 -2.265 1.00 0.00 O ATOM 440 CG2 THR A 26 -1.110 11.506 -0.078 1.00 0.00 C ATOM 0 H THR A 26 -3.138 9.277 0.753 1.00 0.00 H new ATOM 0 HA THR A 26 -3.828 10.549 -1.069 1.00 0.00 H new ATOM 0 HB THR A 26 -2.181 11.981 -1.886 1.00 0.00 H new ATOM 0 HG1 THR A 26 -0.245 9.854 -1.790 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.322 12.239 -0.251 1.00 0.00 H new ATOM 0 HG22 THR A 26 -1.876 11.942 0.564 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.687 10.626 0.407 1.00 0.00 H new ATOM 448 N GLY A 27 -3.343 7.911 -2.283 1.00 0.00 N ATOM 449 CA GLY A 27 -3.494 6.988 -3.446 1.00 0.00 C ATOM 450 C GLY A 27 -4.924 7.071 -3.985 1.00 0.00 C ATOM 451 O GLY A 27 -5.163 6.879 -5.162 1.00 0.00 O ATOM 0 H GLY A 27 -3.515 7.488 -1.371 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.784 7.254 -4.229 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.267 5.966 -3.144 1.00 0.00 H new ATOM 455 N ARG A 28 -5.874 7.353 -3.130 1.00 0.00 N ATOM 456 CA ARG A 28 -7.293 7.448 -3.584 1.00 0.00 C ATOM 457 C ARG A 28 -7.741 8.912 -3.632 1.00 0.00 C ATOM 458 O ARG A 28 -8.088 9.439 -2.588 1.00 0.00 O ATOM 459 CB ARG A 28 -8.094 6.675 -2.540 1.00 0.00 C ATOM 460 CG ARG A 28 -9.388 6.158 -3.169 1.00 0.00 C ATOM 461 CD ARG A 28 -10.498 7.198 -2.989 1.00 0.00 C ATOM 462 NE ARG A 28 -11.305 6.705 -1.830 1.00 0.00 N ATOM 463 CZ ARG A 28 -12.557 7.081 -1.652 1.00 0.00 C ATOM 464 NH1 ARG A 28 -13.148 7.922 -2.469 1.00 0.00 N ATOM 465 NH2 ARG A 28 -13.223 6.610 -0.633 1.00 0.00 N ATOM 466 OXT ARG A 28 -7.731 9.479 -4.712 1.00 0.00 O ATOM 0 H ARG A 28 -5.727 7.522 -2.135 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.433 7.044 -4.587 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -7.505 5.841 -2.158 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -8.322 7.319 -1.691 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -9.234 5.956 -4.229 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -9.679 5.216 -2.704 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -10.084 8.187 -2.790 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -11.109 7.283 -3.888 1.00 0.00 H new ATOM 0 HE ARG A 28 -10.878 6.063 -1.162 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -12.638 8.302 -3.266 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -14.117 8.195 -2.307 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -12.775 5.960 0.013 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -14.192 6.892 -0.483 1.00 0.00 H new TER 480 ARG A 28