USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 210 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+ -105:sc= 0.0626 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.0024) USER MOD Single : A 10 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 18 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0463) USER MOD Single : A 21 THR OG1 : rot 76:sc= 0.784 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.744 0.597 -0.295 1.00 73.30 N ATOM 2 CA GLY A 1 1.340 -0.374 -1.195 1.00 13.44 C ATOM 3 C GLY A 1 0.515 -0.585 -2.448 1.00 74.24 C ATOM 4 O GLY A 1 -0.677 -0.277 -2.474 1.00 74.21 O ATOM 0 H1 GLY A 1 1.272 1.491 -0.350 1.00 73.30 H new ATOM 0 H2 GLY A 1 -0.246 0.762 -0.569 1.00 73.30 H new ATOM 0 H3 GLY A 1 0.778 0.234 0.679 1.00 73.30 H new ATOM 0 HA2 GLY A 1 2.340 -0.041 -1.474 1.00 13.44 H new ATOM 0 HA3 GLY A 1 1.454 -1.325 -0.675 1.00 13.44 H new ATOM 8 N ILE A 2 1.149 -1.110 -3.491 1.00 23.41 N ATOM 9 CA ILE A 2 0.466 -1.362 -4.753 1.00 53.24 C ATOM 10 C ILE A 2 -0.709 -2.315 -4.562 1.00 71.13 C ATOM 11 O ILE A 2 -1.634 -2.348 -5.373 1.00 42.10 O ATOM 12 CB ILE A 2 1.424 -1.951 -5.805 1.00 44.11 C ATOM 13 CG1 ILE A 2 2.559 -0.968 -6.100 1.00 52.44 C ATOM 14 CG2 ILE A 2 0.667 -2.293 -7.080 1.00 1.44 C ATOM 15 CD1 ILE A 2 3.606 -1.519 -7.042 1.00 44.22 C ATOM 0 H ILE A 2 2.136 -1.369 -3.487 1.00 23.41 H new ATOM 0 HA ILE A 2 0.097 -0.400 -5.108 1.00 53.24 H new ATOM 0 HB ILE A 2 1.857 -2.868 -5.407 1.00 44.11 H new ATOM 0 HG12 ILE A 2 2.139 -0.058 -6.529 1.00 52.44 H new ATOM 0 HG13 ILE A 2 3.038 -0.686 -5.162 1.00 52.44 H new ATOM 0 HG21 ILE A 2 1.358 -2.708 -7.813 1.00 1.44 H new ATOM 0 HG22 ILE A 2 -0.109 -3.026 -6.857 1.00 1.44 H new ATOM 0 HG23 ILE A 2 0.208 -1.390 -7.484 1.00 1.44 H new ATOM 0 HD11 ILE A 2 4.379 -0.768 -7.206 1.00 44.22 H new ATOM 0 HD12 ILE A 2 4.054 -2.412 -6.606 1.00 44.22 H new ATOM 0 HD13 ILE A 2 3.141 -1.774 -7.994 1.00 44.22 H new ATOM 27 N GLY A 3 -0.666 -3.089 -3.482 1.00 73.41 N ATOM 28 CA GLY A 3 -1.734 -4.032 -3.202 1.00 42.14 C ATOM 29 C GLY A 3 -3.106 -3.393 -3.278 1.00 52.15 C ATOM 30 O GLY A 3 -4.091 -4.056 -3.604 1.00 13.03 O ATOM 0 H GLY A 3 0.089 -3.080 -2.796 1.00 73.41 H new ATOM 0 HA2 GLY A 3 -1.681 -4.857 -3.912 1.00 42.14 H new ATOM 0 HA3 GLY A 3 -1.589 -4.456 -2.209 1.00 42.14 H new ATOM 34 N LYS A 4 -3.173 -2.101 -2.976 1.00 40.22 N ATOM 35 CA LYS A 4 -4.435 -1.371 -3.011 1.00 44.40 C ATOM 36 C LYS A 4 -4.715 -0.836 -4.412 1.00 11.33 C ATOM 37 O LYS A 4 -5.870 -0.664 -4.801 1.00 53.25 O ATOM 38 CB LYS A 4 -4.406 -0.215 -2.008 1.00 54.24 C ATOM 39 CG LYS A 4 -3.305 0.796 -2.277 1.00 12.45 C ATOM 40 CD LYS A 4 -3.871 2.187 -2.515 1.00 25.43 C ATOM 41 CE LYS A 4 -3.737 3.062 -1.278 1.00 44.01 C ATOM 42 NZ LYS A 4 -3.378 4.465 -1.628 1.00 34.43 N ATOM 0 H LYS A 4 -2.368 -1.537 -2.704 1.00 40.22 H new ATOM 0 HA LYS A 4 -5.234 -2.061 -2.738 1.00 44.40 H new ATOM 0 HB2 LYS A 4 -5.369 0.295 -2.027 1.00 54.24 H new ATOM 0 HB3 LYS A 4 -4.279 -0.619 -1.004 1.00 54.24 H new ATOM 0 HG2 LYS A 4 -2.618 0.821 -1.431 1.00 12.45 H new ATOM 0 HG3 LYS A 4 -2.727 0.483 -3.147 1.00 12.45 H new ATOM 0 HD2 LYS A 4 -3.351 2.655 -3.351 1.00 25.43 H new ATOM 0 HD3 LYS A 4 -4.921 2.110 -2.796 1.00 25.43 H new ATOM 0 HE2 LYS A 4 -4.676 3.055 -0.724 1.00 44.01 H new ATOM 0 HE3 LYS A 4 -2.975 2.646 -0.619 1.00 44.01 H new ATOM 0 HZ1 LYS A 4 -3.296 5.030 -0.758 1.00 34.43 H new ATOM 0 HZ2 LYS A 4 -2.470 4.475 -2.134 1.00 34.43 H new ATOM 0 HZ3 LYS A 4 -4.118 4.871 -2.236 1.00 34.43 H new ATOM 56 N PHE A 5 -3.652 -0.576 -5.165 1.00 4.42 N ATOM 57 CA PHE A 5 -3.784 -0.061 -6.523 1.00 1.22 C ATOM 58 C PHE A 5 -4.406 -1.107 -7.443 1.00 24.30 C ATOM 59 O PHE A 5 -5.270 -0.795 -8.263 1.00 14.14 O ATOM 60 CB PHE A 5 -2.418 0.364 -7.065 1.00 42.50 C ATOM 61 CG PHE A 5 -2.501 1.197 -8.313 1.00 24.34 C ATOM 62 CD1 PHE A 5 -3.724 1.651 -8.778 1.00 60.35 C ATOM 63 CD2 PHE A 5 -1.355 1.525 -9.020 1.00 31.42 C ATOM 64 CE1 PHE A 5 -3.804 2.417 -9.926 1.00 2.10 C ATOM 65 CE2 PHE A 5 -1.429 2.291 -10.168 1.00 24.04 C ATOM 66 CZ PHE A 5 -2.654 2.737 -10.622 1.00 35.31 C ATOM 0 H PHE A 5 -2.689 -0.713 -4.858 1.00 4.42 H new ATOM 0 HA PHE A 5 -4.441 0.808 -6.493 1.00 1.22 H new ATOM 0 HB2 PHE A 5 -1.890 0.928 -6.296 1.00 42.50 H new ATOM 0 HB3 PHE A 5 -1.825 -0.527 -7.271 1.00 42.50 H new ATOM 0 HD1 PHE A 5 -4.626 1.404 -8.237 1.00 60.35 H new ATOM 0 HD2 PHE A 5 -0.394 1.178 -8.670 1.00 31.42 H new ATOM 0 HE1 PHE A 5 -4.764 2.765 -10.278 1.00 2.10 H new ATOM 0 HE2 PHE A 5 -0.529 2.541 -10.710 1.00 24.04 H new ATOM 0 HZ PHE A 5 -2.713 3.335 -11.519 1.00 35.31 H new ATOM 76 N LEU A 6 -3.959 -2.350 -7.302 1.00 63.31 N ATOM 77 CA LEU A 6 -4.470 -3.444 -8.120 1.00 62.55 C ATOM 78 C LEU A 6 -5.830 -3.914 -7.614 1.00 22.01 C ATOM 79 O LEU A 6 -6.697 -4.301 -8.398 1.00 1.22 O ATOM 80 CB LEU A 6 -3.482 -4.612 -8.120 1.00 62.33 C ATOM 81 CG LEU A 6 -3.532 -5.534 -9.339 1.00 71.22 C ATOM 82 CD1 LEU A 6 -4.861 -6.271 -9.397 1.00 31.24 C ATOM 83 CD2 LEU A 6 -3.304 -4.741 -10.618 1.00 15.24 C ATOM 0 H LEU A 6 -3.244 -2.625 -6.629 1.00 63.31 H new ATOM 0 HA LEU A 6 -4.589 -3.077 -9.139 1.00 62.55 H new ATOM 0 HB2 LEU A 6 -2.473 -4.208 -8.036 1.00 62.33 H new ATOM 0 HB3 LEU A 6 -3.660 -5.212 -7.228 1.00 62.33 H new ATOM 0 HG LEU A 6 -2.735 -6.271 -9.245 1.00 71.22 H new ATOM 0 HD11 LEU A 6 -4.878 -6.922 -10.271 1.00 31.24 H new ATOM 0 HD12 LEU A 6 -4.984 -6.871 -8.495 1.00 31.24 H new ATOM 0 HD13 LEU A 6 -5.675 -5.549 -9.467 1.00 31.24 H new ATOM 0 HD21 LEU A 6 -3.343 -5.414 -11.475 1.00 15.24 H new ATOM 0 HD22 LEU A 6 -4.079 -3.981 -10.718 1.00 15.24 H new ATOM 0 HD23 LEU A 6 -2.327 -4.260 -10.579 1.00 15.24 H new ATOM 95 N LYS A 7 -6.011 -3.876 -6.298 1.00 42.42 N ATOM 96 CA LYS A 7 -7.266 -4.293 -5.686 1.00 31.55 C ATOM 97 C LYS A 7 -8.356 -3.252 -5.914 1.00 55.42 C ATOM 98 O LYS A 7 -9.518 -3.592 -6.140 1.00 21.33 O ATOM 99 CB LYS A 7 -7.073 -4.524 -4.185 1.00 72.30 C ATOM 100 CG LYS A 7 -8.275 -5.161 -3.508 1.00 43.20 C ATOM 101 CD LYS A 7 -7.860 -6.298 -2.589 1.00 43.42 C ATOM 102 CE LYS A 7 -7.419 -7.520 -3.379 1.00 62.33 C ATOM 103 NZ LYS A 7 -8.492 -8.550 -3.452 1.00 61.20 N ATOM 0 H LYS A 7 -5.303 -3.560 -5.635 1.00 42.42 H new ATOM 0 HA LYS A 7 -7.577 -5.227 -6.155 1.00 31.55 H new ATOM 0 HB2 LYS A 7 -6.201 -5.161 -4.033 1.00 72.30 H new ATOM 0 HB3 LYS A 7 -6.859 -3.570 -3.704 1.00 72.30 H new ATOM 0 HG2 LYS A 7 -8.813 -4.406 -2.934 1.00 43.20 H new ATOM 0 HG3 LYS A 7 -8.963 -5.537 -4.265 1.00 43.20 H new ATOM 0 HD2 LYS A 7 -7.046 -5.967 -1.944 1.00 43.42 H new ATOM 0 HD3 LYS A 7 -8.693 -6.565 -1.939 1.00 43.42 H new ATOM 0 HE2 LYS A 7 -7.136 -7.218 -4.387 1.00 62.33 H new ATOM 0 HE3 LYS A 7 -6.532 -7.952 -2.915 1.00 62.33 H new ATOM 0 HZ1 LYS A 7 -8.152 -9.367 -3.999 1.00 61.20 H new ATOM 0 HZ2 LYS A 7 -8.744 -8.857 -2.491 1.00 61.20 H new ATOM 0 HZ3 LYS A 7 -9.330 -8.146 -3.918 1.00 61.20 H new ATOM 117 N LYS A 8 -7.975 -1.980 -5.856 1.00 70.10 N ATOM 118 CA LYS A 8 -8.919 -0.888 -6.059 1.00 41.45 C ATOM 119 C LYS A 8 -9.148 -0.636 -7.546 1.00 62.14 C ATOM 120 O LYS A 8 -10.179 -0.094 -7.942 1.00 51.31 O ATOM 121 CB LYS A 8 -8.406 0.389 -5.389 1.00 22.44 C ATOM 122 CG LYS A 8 -9.348 1.572 -5.531 1.00 21.52 C ATOM 123 CD LYS A 8 -10.788 1.174 -5.253 1.00 1.25 C ATOM 124 CE LYS A 8 -10.925 0.486 -3.903 1.00 53.10 C ATOM 125 NZ LYS A 8 -10.602 1.405 -2.777 1.00 24.45 N ATOM 0 H LYS A 8 -7.018 -1.680 -5.670 1.00 70.10 H new ATOM 0 HA LYS A 8 -9.868 -1.173 -5.606 1.00 41.45 H new ATOM 0 HB2 LYS A 8 -8.241 0.192 -4.330 1.00 22.44 H new ATOM 0 HB3 LYS A 8 -7.439 0.652 -5.819 1.00 22.44 H new ATOM 0 HG2 LYS A 8 -9.048 2.362 -4.842 1.00 21.52 H new ATOM 0 HG3 LYS A 8 -9.271 1.981 -6.538 1.00 21.52 H new ATOM 0 HD2 LYS A 8 -11.423 2.060 -5.277 1.00 1.25 H new ATOM 0 HD3 LYS A 8 -11.141 0.507 -6.040 1.00 1.25 H new ATOM 0 HE2 LYS A 8 -11.943 0.113 -3.787 1.00 53.10 H new ATOM 0 HE3 LYS A 8 -10.263 -0.379 -3.867 1.00 53.10 H new ATOM 0 HZ1 LYS A 8 -10.724 0.904 -1.874 1.00 24.45 H new ATOM 0 HZ2 LYS A 8 -9.617 1.728 -2.864 1.00 24.45 H new ATOM 0 HZ3 LYS A 8 -11.239 2.226 -2.805 1.00 24.45 H new ATOM 139 N ALA A 9 -8.180 -1.035 -8.365 1.00 71.12 N ATOM 140 CA ALA A 9 -8.278 -0.856 -9.808 1.00 73.05 C ATOM 141 C ALA A 9 -9.515 -1.553 -10.365 1.00 52.32 C ATOM 142 O ALA A 9 -9.974 -1.242 -11.465 1.00 23.12 O ATOM 143 CB ALA A 9 -7.023 -1.379 -10.492 1.00 13.42 C ATOM 0 H ALA A 9 -7.319 -1.484 -8.053 1.00 71.12 H new ATOM 0 HA ALA A 9 -8.371 0.211 -10.011 1.00 73.05 H new ATOM 0 HB1 ALA A 9 -7.110 -1.239 -11.569 1.00 13.42 H new ATOM 0 HB2 ALA A 9 -6.154 -0.833 -10.124 1.00 13.42 H new ATOM 0 HB3 ALA A 9 -6.904 -2.440 -10.273 1.00 13.42 H new ATOM 149 N LYS A 10 -10.051 -2.497 -9.600 1.00 34.23 N ATOM 150 CA LYS A 10 -11.236 -3.239 -10.015 1.00 50.35 C ATOM 151 C LYS A 10 -12.487 -2.373 -9.904 1.00 43.45 C ATOM 152 O LYS A 10 -13.370 -2.427 -10.760 1.00 50.54 O ATOM 153 CB LYS A 10 -11.399 -4.500 -9.164 1.00 3.43 C ATOM 154 CG LYS A 10 -10.174 -5.398 -9.167 1.00 71.12 C ATOM 155 CD LYS A 10 -9.897 -5.969 -7.786 1.00 75.15 C ATOM 156 CE LYS A 10 -10.219 -7.454 -7.723 1.00 32.32 C ATOM 157 NZ LYS A 10 -11.650 -7.698 -7.391 1.00 74.00 N ATOM 0 H LYS A 10 -9.683 -2.767 -8.688 1.00 34.23 H new ATOM 0 HA LYS A 10 -11.106 -3.527 -11.058 1.00 50.35 H new ATOM 0 HB2 LYS A 10 -11.623 -4.209 -8.138 1.00 3.43 H new ATOM 0 HB3 LYS A 10 -12.255 -5.067 -9.529 1.00 3.43 H new ATOM 0 HG2 LYS A 10 -10.321 -6.213 -9.876 1.00 71.12 H new ATOM 0 HG3 LYS A 10 -9.307 -4.832 -9.508 1.00 71.12 H new ATOM 0 HD2 LYS A 10 -8.849 -5.811 -7.529 1.00 75.15 H new ATOM 0 HD3 LYS A 10 -10.491 -5.435 -7.044 1.00 75.15 H new ATOM 0 HE2 LYS A 10 -9.985 -7.917 -8.681 1.00 32.32 H new ATOM 0 HE3 LYS A 10 -9.586 -7.931 -6.975 1.00 32.32 H new ATOM 0 HZ1 LYS A 10 -11.829 -8.722 -7.358 1.00 74.00 H new ATOM 0 HZ2 LYS A 10 -11.868 -7.278 -6.465 1.00 74.00 H new ATOM 0 HZ3 LYS A 10 -12.254 -7.265 -8.118 1.00 74.00 H new ATOM 171 N LYS A 11 -12.555 -1.573 -8.845 1.00 71.14 N ATOM 172 CA LYS A 11 -13.696 -0.693 -8.623 1.00 40.21 C ATOM 173 C LYS A 11 -13.410 0.711 -9.147 1.00 11.02 C ATOM 174 O LYS A 11 -13.858 1.083 -10.231 1.00 24.32 O ATOM 175 CB LYS A 11 -14.037 -0.633 -7.132 1.00 53.25 C ATOM 176 CG LYS A 11 -15.092 0.406 -6.791 1.00 70.43 C ATOM 177 CD LYS A 11 -15.590 0.246 -5.365 1.00 13.43 C ATOM 178 CE LYS A 11 -14.461 0.407 -4.359 1.00 22.43 C ATOM 179 NZ LYS A 11 -14.712 1.533 -3.418 1.00 21.05 N ATOM 0 H LYS A 11 -11.833 -1.516 -8.127 1.00 71.14 H new ATOM 0 HA LYS A 11 -14.548 -1.099 -9.168 1.00 40.21 H new ATOM 0 HB2 LYS A 11 -14.386 -1.613 -6.808 1.00 53.25 H new ATOM 0 HB3 LYS A 11 -13.130 -0.416 -6.569 1.00 53.25 H new ATOM 0 HG2 LYS A 11 -14.676 1.405 -6.922 1.00 70.43 H new ATOM 0 HG3 LYS A 11 -15.930 0.316 -7.482 1.00 70.43 H new ATOM 0 HD2 LYS A 11 -16.366 0.985 -5.164 1.00 13.43 H new ATOM 0 HD3 LYS A 11 -16.047 -0.736 -5.246 1.00 13.43 H new ATOM 0 HE2 LYS A 11 -14.343 -0.518 -3.795 1.00 22.43 H new ATOM 0 HE3 LYS A 11 -13.524 0.579 -4.889 1.00 22.43 H new ATOM 0 HZ1 LYS A 11 -13.920 1.609 -2.749 1.00 21.05 H new ATOM 0 HZ2 LYS A 11 -14.799 2.420 -3.954 1.00 21.05 H new ATOM 0 HZ3 LYS A 11 -15.593 1.357 -2.893 1.00 21.05 H new ATOM 193 N GLY A 12 -12.660 1.487 -8.370 1.00 31.34 N ATOM 194 CA GLY A 12 -12.326 2.840 -8.773 1.00 55.12 C ATOM 195 C GLY A 12 -10.831 3.058 -8.891 1.00 51.00 C ATOM 196 O GLY A 12 -10.182 3.481 -7.934 1.00 44.33 O ATOM 0 H GLY A 12 -12.278 1.202 -7.468 1.00 31.34 H new ATOM 0 HA2 GLY A 12 -12.798 3.057 -9.731 1.00 55.12 H new ATOM 0 HA3 GLY A 12 -12.736 3.543 -8.048 1.00 55.12 H new ATOM 200 N ILE A 13 -10.283 2.767 -10.066 1.00 52.10 N ATOM 201 CA ILE A 13 -8.855 2.933 -10.304 1.00 41.35 C ATOM 202 C ILE A 13 -8.492 4.406 -10.464 1.00 22.23 C ATOM 203 O ILE A 13 -7.373 4.817 -10.158 1.00 34.22 O ATOM 204 CB ILE A 13 -8.401 2.165 -11.560 1.00 4.51 C ATOM 205 CG1 ILE A 13 -6.901 1.869 -11.488 1.00 73.31 C ATOM 206 CG2 ILE A 13 -8.729 2.960 -12.815 1.00 13.43 C ATOM 207 CD1 ILE A 13 -6.069 2.736 -12.406 1.00 70.15 C ATOM 0 H ILE A 13 -10.806 2.415 -10.868 1.00 52.10 H new ATOM 0 HA ILE A 13 -8.340 2.527 -9.433 1.00 41.35 H new ATOM 0 HB ILE A 13 -8.939 1.218 -11.603 1.00 4.51 H new ATOM 0 HG12 ILE A 13 -6.560 2.009 -10.462 1.00 73.31 H new ATOM 0 HG13 ILE A 13 -6.733 0.822 -11.740 1.00 73.31 H new ATOM 0 HG21 ILE A 13 -8.402 2.404 -13.694 1.00 13.43 H new ATOM 0 HG22 ILE A 13 -9.805 3.126 -12.870 1.00 13.43 H new ATOM 0 HG23 ILE A 13 -8.215 3.921 -12.782 1.00 13.43 H new ATOM 0 HD11 ILE A 13 -5.017 2.471 -12.302 1.00 70.15 H new ATOM 0 HD12 ILE A 13 -6.383 2.579 -13.438 1.00 70.15 H new ATOM 0 HD13 ILE A 13 -6.207 3.784 -12.141 1.00 70.15 H new ATOM 219 N GLY A 14 -9.447 5.197 -10.944 1.00 21.24 N ATOM 220 CA GLY A 14 -9.209 6.616 -11.134 1.00 30.35 C ATOM 221 C GLY A 14 -8.888 7.329 -9.835 1.00 31.30 C ATOM 222 O GLY A 14 -8.579 8.520 -9.833 1.00 64.22 O ATOM 0 H GLY A 14 -10.381 4.880 -11.205 1.00 21.24 H new ATOM 0 HA2 GLY A 14 -8.384 6.752 -11.833 1.00 30.35 H new ATOM 0 HA3 GLY A 14 -10.090 7.072 -11.587 1.00 30.35 H new ATOM 226 N ALA A 15 -8.963 6.599 -8.727 1.00 14.02 N ATOM 227 CA ALA A 15 -8.678 7.169 -7.416 1.00 11.01 C ATOM 228 C ALA A 15 -7.250 6.859 -6.982 1.00 24.04 C ATOM 229 O ALA A 15 -6.543 7.728 -6.470 1.00 32.31 O ATOM 230 CB ALA A 15 -9.670 6.648 -6.387 1.00 22.45 C ATOM 0 H ALA A 15 -9.219 5.612 -8.711 1.00 14.02 H new ATOM 0 HA ALA A 15 -8.781 8.252 -7.487 1.00 11.01 H new ATOM 0 HB1 ALA A 15 -9.445 7.082 -5.413 1.00 22.45 H new ATOM 0 HB2 ALA A 15 -10.681 6.926 -6.683 1.00 22.45 H new ATOM 0 HB3 ALA A 15 -9.595 5.562 -6.327 1.00 22.45 H new ATOM 236 N VAL A 16 -6.830 5.615 -7.188 1.00 70.31 N ATOM 237 CA VAL A 16 -5.485 5.190 -6.818 1.00 52.00 C ATOM 238 C VAL A 16 -4.452 5.708 -7.813 1.00 33.43 C ATOM 239 O VAL A 16 -3.421 6.258 -7.424 1.00 21.40 O ATOM 240 CB VAL A 16 -5.383 3.655 -6.740 1.00 42.21 C ATOM 241 CG1 VAL A 16 -4.144 3.241 -5.960 1.00 52.42 C ATOM 242 CG2 VAL A 16 -6.638 3.069 -6.113 1.00 35.02 C ATOM 0 H VAL A 16 -7.402 4.883 -7.609 1.00 70.31 H new ATOM 0 HA VAL A 16 -5.279 5.610 -5.834 1.00 52.00 H new ATOM 0 HB VAL A 16 -5.293 3.262 -7.753 1.00 42.21 H new ATOM 0 HG11 VAL A 16 -4.089 2.153 -5.915 1.00 52.42 H new ATOM 0 HG12 VAL A 16 -3.255 3.629 -6.457 1.00 52.42 H new ATOM 0 HG13 VAL A 16 -4.200 3.643 -4.948 1.00 52.42 H new ATOM 0 HG21 VAL A 16 -6.548 1.984 -6.066 1.00 35.02 H new ATOM 0 HG22 VAL A 16 -6.761 3.467 -5.106 1.00 35.02 H new ATOM 0 HG23 VAL A 16 -7.505 3.336 -6.717 1.00 35.02 H new ATOM 252 N LEU A 17 -4.736 5.529 -9.098 1.00 64.41 N ATOM 253 CA LEU A 17 -3.831 5.978 -10.151 1.00 12.22 C ATOM 254 C LEU A 17 -3.739 7.501 -10.176 1.00 21.50 C ATOM 255 O LEU A 17 -2.753 8.066 -10.648 1.00 44.14 O ATOM 256 CB LEU A 17 -4.303 5.462 -11.511 1.00 74.10 C ATOM 257 CG LEU A 17 -3.429 5.831 -12.710 1.00 1.53 C ATOM 258 CD1 LEU A 17 -3.773 7.225 -13.212 1.00 71.01 C ATOM 259 CD2 LEU A 17 -1.955 5.744 -12.342 1.00 1.25 C ATOM 0 H LEU A 17 -5.585 5.076 -9.436 1.00 64.41 H new ATOM 0 HA LEU A 17 -2.840 5.575 -9.941 1.00 12.22 H new ATOM 0 HB2 LEU A 17 -4.375 4.376 -11.460 1.00 74.10 H new ATOM 0 HB3 LEU A 17 -5.310 5.840 -11.691 1.00 74.10 H new ATOM 0 HG LEU A 17 -3.626 5.119 -13.512 1.00 1.53 H new ATOM 0 HD11 LEU A 17 -3.141 7.471 -14.065 1.00 71.01 H new ATOM 0 HD12 LEU A 17 -4.820 7.255 -13.515 1.00 71.01 H new ATOM 0 HD13 LEU A 17 -3.605 7.950 -12.416 1.00 71.01 H new ATOM 0 HD21 LEU A 17 -1.348 6.010 -13.207 1.00 1.25 H new ATOM 0 HD22 LEU A 17 -1.743 6.433 -11.524 1.00 1.25 H new ATOM 0 HD23 LEU A 17 -1.717 4.727 -12.031 1.00 1.25 H new ATOM 271 N LYS A 18 -4.772 8.159 -9.662 1.00 53.24 N ATOM 272 CA LYS A 18 -4.808 9.616 -9.622 1.00 42.30 C ATOM 273 C LYS A 18 -3.893 10.153 -8.525 1.00 73.34 C ATOM 274 O LYS A 18 -3.134 11.097 -8.743 1.00 13.30 O ATOM 275 CB LYS A 18 -6.239 10.106 -9.392 1.00 33.12 C ATOM 276 CG LYS A 18 -6.343 11.607 -9.183 1.00 23.23 C ATOM 277 CD LYS A 18 -7.130 12.272 -10.299 1.00 13.32 C ATOM 278 CE LYS A 18 -6.475 12.049 -11.653 1.00 40.21 C ATOM 279 NZ LYS A 18 -5.169 12.757 -11.761 1.00 14.40 N ATOM 0 H LYS A 18 -5.596 7.706 -9.267 1.00 53.24 H new ATOM 0 HA LYS A 18 -4.453 9.989 -10.583 1.00 42.30 H new ATOM 0 HB2 LYS A 18 -6.852 9.824 -10.248 1.00 33.12 H new ATOM 0 HB3 LYS A 18 -6.653 9.597 -8.521 1.00 33.12 H new ATOM 0 HG2 LYS A 18 -6.825 11.810 -8.226 1.00 23.23 H new ATOM 0 HG3 LYS A 18 -5.343 12.039 -9.134 1.00 23.23 H new ATOM 0 HD2 LYS A 18 -8.145 11.876 -10.315 1.00 13.32 H new ATOM 0 HD3 LYS A 18 -7.208 13.341 -10.103 1.00 13.32 H new ATOM 0 HE2 LYS A 18 -6.323 10.981 -11.812 1.00 40.21 H new ATOM 0 HE3 LYS A 18 -7.143 12.397 -12.441 1.00 40.21 H new ATOM 0 HZ1 LYS A 18 -4.803 12.665 -12.730 1.00 14.40 H new ATOM 0 HZ2 LYS A 18 -5.300 13.764 -11.535 1.00 14.40 H new ATOM 0 HZ3 LYS A 18 -4.491 12.338 -11.094 1.00 14.40 H new ATOM 293 N VAL A 19 -3.970 9.543 -7.347 1.00 4.14 N ATOM 294 CA VAL A 19 -3.147 9.958 -6.217 1.00 22.23 C ATOM 295 C VAL A 19 -1.741 9.376 -6.317 1.00 74.53 C ATOM 296 O VAL A 19 -0.767 9.999 -5.893 1.00 73.21 O ATOM 297 CB VAL A 19 -3.774 9.527 -4.878 1.00 13.55 C ATOM 298 CG1 VAL A 19 -5.023 10.346 -4.585 1.00 64.01 C ATOM 299 CG2 VAL A 19 -4.093 8.040 -4.893 1.00 13.23 C ATOM 0 H VAL A 19 -4.593 8.760 -7.150 1.00 4.14 H new ATOM 0 HA VAL A 19 -3.090 11.046 -6.250 1.00 22.23 H new ATOM 0 HB VAL A 19 -3.052 9.712 -4.083 1.00 13.55 H new ATOM 0 HG11 VAL A 19 -5.452 10.028 -3.635 1.00 64.01 H new ATOM 0 HG12 VAL A 19 -4.760 11.402 -4.529 1.00 64.01 H new ATOM 0 HG13 VAL A 19 -5.752 10.195 -5.381 1.00 64.01 H new ATOM 0 HG21 VAL A 19 -4.535 7.753 -3.939 1.00 13.23 H new ATOM 0 HG22 VAL A 19 -4.797 7.827 -5.698 1.00 13.23 H new ATOM 0 HG23 VAL A 19 -3.176 7.473 -5.053 1.00 13.23 H new ATOM 309 N LEU A 20 -1.643 8.177 -6.882 1.00 3.03 N ATOM 310 CA LEU A 20 -0.355 7.509 -7.039 1.00 54.23 C ATOM 311 C LEU A 20 0.614 8.377 -7.836 1.00 21.51 C ATOM 312 O LEU A 20 1.832 8.230 -7.725 1.00 33.43 O ATOM 313 CB LEU A 20 -0.540 6.160 -7.735 1.00 75.34 C ATOM 314 CG LEU A 20 -0.576 4.933 -6.823 1.00 40.21 C ATOM 315 CD1 LEU A 20 0.834 4.447 -6.528 1.00 23.35 C ATOM 316 CD2 LEU A 20 -1.314 5.251 -5.531 1.00 33.21 C ATOM 0 H LEU A 20 -2.439 7.648 -7.239 1.00 3.03 H new ATOM 0 HA LEU A 20 0.065 7.344 -6.047 1.00 54.23 H new ATOM 0 HB2 LEU A 20 -1.469 6.192 -8.304 1.00 75.34 H new ATOM 0 HB3 LEU A 20 0.270 6.030 -8.453 1.00 75.34 H new ATOM 0 HG LEU A 20 -1.113 4.136 -7.338 1.00 40.21 H new ATOM 0 HD11 LEU A 20 0.789 3.573 -5.878 1.00 23.35 H new ATOM 0 HD12 LEU A 20 1.329 4.180 -7.461 1.00 23.35 H new ATOM 0 HD13 LEU A 20 1.396 5.239 -6.033 1.00 23.35 H new ATOM 0 HD21 LEU A 20 -1.330 4.367 -4.894 1.00 33.21 H new ATOM 0 HD22 LEU A 20 -0.805 6.063 -5.012 1.00 33.21 H new ATOM 0 HD23 LEU A 20 -2.336 5.551 -5.760 1.00 33.21 H new ATOM 328 N THR A 21 0.066 9.283 -8.639 1.00 41.21 N ATOM 329 CA THR A 21 0.882 10.175 -9.454 1.00 15.24 C ATOM 330 C THR A 21 1.359 11.376 -8.645 1.00 22.35 C ATOM 331 O THR A 21 2.303 12.065 -9.033 1.00 70.45 O ATOM 332 CB THR A 21 0.106 10.677 -10.686 1.00 53.00 C ATOM 333 OG1 THR A 21 -0.490 9.571 -11.374 1.00 5.11 O ATOM 334 CG2 THR A 21 1.025 11.434 -11.633 1.00 12.34 C ATOM 0 H THR A 21 -0.940 9.419 -8.743 1.00 41.21 H new ATOM 0 HA THR A 21 1.745 9.598 -9.787 1.00 15.24 H new ATOM 0 HB THR A 21 -0.676 11.355 -10.344 1.00 53.00 H new ATOM 0 HG1 THR A 21 -1.279 9.265 -10.879 1.00 5.11 H new ATOM 0 HG21 THR A 21 0.455 11.779 -12.495 1.00 12.34 H new ATOM 0 HG22 THR A 21 1.454 12.292 -11.115 1.00 12.34 H new ATOM 0 HG23 THR A 21 1.826 10.774 -11.968 1.00 12.34 H new ATOM 342 N THR A 22 0.702 11.622 -7.515 1.00 61.23 N ATOM 343 CA THR A 22 1.059 12.740 -6.651 1.00 64.32 C ATOM 344 C THR A 22 2.238 12.384 -5.751 1.00 55.45 C ATOM 345 O THR A 22 2.924 13.265 -5.235 1.00 23.20 O ATOM 346 CB THR A 22 -0.130 13.174 -5.773 1.00 63.34 C ATOM 347 OG1 THR A 22 -1.286 13.395 -6.589 1.00 44.10 O ATOM 348 CG2 THR A 22 0.202 14.441 -5.001 1.00 4.33 C ATOM 0 H THR A 22 -0.080 11.061 -7.177 1.00 61.23 H new ATOM 0 HA THR A 22 1.340 13.567 -7.303 1.00 64.32 H new ATOM 0 HB THR A 22 -0.337 12.377 -5.059 1.00 63.34 H new ATOM 0 HG1 THR A 22 -2.038 13.669 -6.024 1.00 44.10 H new ATOM 0 HG21 THR A 22 -0.652 14.728 -4.388 1.00 4.33 H new ATOM 0 HG22 THR A 22 1.064 14.261 -4.359 1.00 4.33 H new ATOM 0 HG23 THR A 22 0.432 15.244 -5.701 1.00 4.33 H new ATOM 356 N GLY A 23 2.467 11.087 -5.568 1.00 53.53 N ATOM 357 CA GLY A 23 3.564 10.639 -4.731 1.00 15.04 C ATOM 358 C GLY A 23 4.627 9.897 -5.516 1.00 34.43 C ATOM 359 O GLY A 23 5.757 9.742 -5.052 1.00 21.33 O ATOM 0 H GLY A 23 1.912 10.339 -5.984 1.00 53.53 H new ATOM 0 HA2 GLY A 23 4.016 11.500 -4.238 1.00 15.04 H new ATOM 0 HA3 GLY A 23 3.176 9.989 -3.946 1.00 15.04 H new ATOM 363 N LEU A 24 4.265 9.435 -6.708 1.00 30.45 N ATOM 364 CA LEU A 24 5.196 8.702 -7.559 1.00 0.20 C ATOM 365 C LEU A 24 6.453 9.525 -7.825 1.00 74.24 C ATOM 366 O LEU A 24 6.385 10.741 -8.000 1.00 1.44 O ATOM 367 CB LEU A 24 4.525 8.332 -8.883 1.00 15.53 C ATOM 368 CG LEU A 24 5.460 7.896 -10.011 1.00 12.21 C ATOM 369 CD1 LEU A 24 4.855 6.737 -10.787 1.00 62.42 C ATOM 370 CD2 LEU A 24 5.757 9.065 -10.939 1.00 71.34 C ATOM 0 H LEU A 24 3.334 9.555 -7.107 1.00 30.45 H new ATOM 0 HA LEU A 24 5.485 7.789 -7.038 1.00 0.20 H new ATOM 0 HB2 LEU A 24 3.815 7.526 -8.695 1.00 15.53 H new ATOM 0 HB3 LEU A 24 3.949 9.191 -9.227 1.00 15.53 H new ATOM 0 HG LEU A 24 6.399 7.560 -9.570 1.00 12.21 H new ATOM 0 HD11 LEU A 24 5.534 6.440 -11.586 1.00 62.42 H new ATOM 0 HD12 LEU A 24 4.694 5.894 -10.115 1.00 62.42 H new ATOM 0 HD13 LEU A 24 3.902 7.045 -11.217 1.00 62.42 H new ATOM 0 HD21 LEU A 24 6.424 8.736 -11.736 1.00 71.34 H new ATOM 0 HD22 LEU A 24 4.826 9.431 -11.372 1.00 71.34 H new ATOM 0 HD23 LEU A 24 6.234 9.866 -10.374 1.00 71.34 H new TER 382 LEU A 24