USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 240 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 159:sc= -0.0355 (180deg=-0.391) USER MOD Single : A 16 LYS NZ :NH3+ -155:sc= -0.068 (180deg=-0.555) USER MOD Single : A 25 HIS : no HD1:sc= -1.52 K(o=-1.5,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 59.236 -1.442 2.884 1.00 0.00 N ATOM 2 CA GLY A 1 58.058 -0.720 3.328 1.00 0.00 C ATOM 3 C GLY A 1 58.113 0.746 2.943 1.00 0.00 C ATOM 4 O GLY A 1 57.277 1.229 2.179 1.00 0.00 O ATOM 0 H1 GLY A 1 59.159 -2.440 3.167 1.00 0.00 H new ATOM 0 H2 GLY A 1 59.311 -1.381 1.849 1.00 0.00 H new ATOM 0 H3 GLY A 1 60.084 -1.024 3.318 1.00 0.00 H new ATOM 0 HA2 GLY A 1 57.168 -1.176 2.894 1.00 0.00 H new ATOM 0 HA3 GLY A 1 57.965 -0.808 4.411 1.00 0.00 H new ATOM 10 N ARG A 2 59.102 1.456 3.475 1.00 0.00 N ATOM 11 CA ARG A 2 59.258 2.875 3.177 1.00 0.00 C ATOM 12 C ARG A 2 59.769 3.061 1.751 1.00 0.00 C ATOM 13 O ARG A 2 60.934 3.396 1.536 1.00 0.00 O ATOM 14 CB ARG A 2 60.240 3.516 4.172 1.00 0.00 C ATOM 15 CG ARG A 2 59.556 3.722 5.533 1.00 0.00 C ATOM 16 CD ARG A 2 58.962 2.400 6.034 1.00 0.00 C ATOM 17 NE ARG A 2 58.703 2.501 7.498 1.00 0.00 N ATOM 18 CZ ARG A 2 57.949 1.616 8.092 1.00 0.00 C ATOM 19 NH1 ARG A 2 57.466 0.610 7.414 1.00 0.00 N ATOM 20 NH2 ARG A 2 57.677 1.737 9.361 1.00 0.00 N ATOM 0 H ARG A 2 59.803 1.075 4.111 1.00 0.00 H new ATOM 0 HA ARG A 2 58.287 3.362 3.270 1.00 0.00 H new ATOM 0 HB2 ARG A 2 61.117 2.880 4.290 1.00 0.00 H new ATOM 0 HB3 ARG A 2 60.590 4.473 3.784 1.00 0.00 H new ATOM 0 HG2 ARG A 2 60.277 4.102 6.257 1.00 0.00 H new ATOM 0 HG3 ARG A 2 58.770 4.471 5.443 1.00 0.00 H new ATOM 0 HD2 ARG A 2 58.036 2.180 5.503 1.00 0.00 H new ATOM 0 HD3 ARG A 2 59.649 1.579 5.830 1.00 0.00 H new ATOM 0 HE ARG A 2 59.115 3.263 8.037 1.00 0.00 H new ATOM 0 HH11 ARG A 2 57.678 0.516 6.421 1.00 0.00 H new ATOM 0 HH12 ARG A 2 56.877 -0.082 7.878 1.00 0.00 H new ATOM 0 HH21 ARG A 2 58.053 2.523 9.890 1.00 0.00 H new ATOM 0 HH22 ARG A 2 57.088 1.045 9.825 1.00 0.00 H new ATOM 34 N ARG A 3 58.889 2.838 0.780 1.00 0.00 N ATOM 35 CA ARG A 3 59.261 2.981 -0.623 1.00 0.00 C ATOM 36 C ARG A 3 59.481 4.450 -0.973 1.00 0.00 C ATOM 37 O ARG A 3 60.384 4.786 -1.739 1.00 0.00 O ATOM 38 CB ARG A 3 58.163 2.400 -1.516 1.00 0.00 C ATOM 39 CG ARG A 3 58.056 0.892 -1.277 1.00 0.00 C ATOM 40 CD ARG A 3 56.803 0.351 -1.969 1.00 0.00 C ATOM 41 NE ARG A 3 56.941 0.508 -3.444 1.00 0.00 N ATOM 42 CZ ARG A 3 56.030 0.021 -4.240 1.00 0.00 C ATOM 43 NH1 ARG A 3 55.657 -1.224 -4.121 1.00 0.00 N ATOM 44 NH2 ARG A 3 55.490 0.779 -5.155 1.00 0.00 N ATOM 0 H ARG A 3 57.920 2.560 0.937 1.00 0.00 H new ATOM 0 HA ARG A 3 60.191 2.437 -0.790 1.00 0.00 H new ATOM 0 HB2 ARG A 3 57.210 2.882 -1.299 1.00 0.00 H new ATOM 0 HB3 ARG A 3 58.389 2.598 -2.564 1.00 0.00 H new ATOM 0 HG2 ARG A 3 58.943 0.389 -1.662 1.00 0.00 H new ATOM 0 HG3 ARG A 3 58.011 0.685 -0.208 1.00 0.00 H new ATOM 0 HD2 ARG A 3 56.661 -0.700 -1.717 1.00 0.00 H new ATOM 0 HD3 ARG A 3 55.921 0.886 -1.617 1.00 0.00 H new ATOM 0 HE ARG A 3 57.748 0.997 -3.831 1.00 0.00 H new ATOM 0 HH11 ARG A 3 56.078 -1.816 -3.405 1.00 0.00 H new ATOM 0 HH12 ARG A 3 54.944 -1.605 -4.744 1.00 0.00 H new ATOM 0 HH21 ARG A 3 55.781 1.752 -5.248 1.00 0.00 H new ATOM 0 HH22 ARG A 3 54.777 0.398 -5.778 1.00 0.00 H new ATOM 58 N LYS A 4 58.646 5.324 -0.408 1.00 0.00 N ATOM 59 CA LYS A 4 58.750 6.764 -0.664 1.00 0.00 C ATOM 60 C LYS A 4 58.380 7.557 0.588 1.00 0.00 C ATOM 61 O LYS A 4 57.645 8.541 0.516 1.00 0.00 O ATOM 62 CB LYS A 4 57.817 7.163 -1.816 1.00 0.00 C ATOM 63 CG LYS A 4 57.943 6.146 -2.956 1.00 0.00 C ATOM 64 CD LYS A 4 57.118 6.608 -4.172 1.00 0.00 C ATOM 65 CE LYS A 4 57.826 7.750 -4.920 1.00 0.00 C ATOM 66 NZ LYS A 4 57.279 7.841 -6.304 1.00 0.00 N ATOM 0 H LYS A 4 57.892 5.062 0.228 1.00 0.00 H new ATOM 0 HA LYS A 4 59.781 6.991 -0.937 1.00 0.00 H new ATOM 0 HB2 LYS A 4 56.786 7.205 -1.465 1.00 0.00 H new ATOM 0 HB3 LYS A 4 58.072 8.160 -2.175 1.00 0.00 H new ATOM 0 HG2 LYS A 4 58.990 6.033 -3.239 1.00 0.00 H new ATOM 0 HG3 LYS A 4 57.596 5.168 -2.622 1.00 0.00 H new ATOM 0 HD2 LYS A 4 56.961 5.768 -4.849 1.00 0.00 H new ATOM 0 HD3 LYS A 4 56.134 6.940 -3.842 1.00 0.00 H new ATOM 0 HE2 LYS A 4 57.677 8.693 -4.394 1.00 0.00 H new ATOM 0 HE3 LYS A 4 58.900 7.569 -4.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 57.754 8.612 -6.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 57.443 6.943 -6.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 56.258 8.032 -6.262 1.00 0.00 H new ATOM 80 N ARG A 5 58.896 7.124 1.734 1.00 0.00 N ATOM 81 CA ARG A 5 58.612 7.805 2.993 1.00 0.00 C ATOM 82 C ARG A 5 57.104 7.905 3.219 1.00 0.00 C ATOM 83 O ARG A 5 56.615 8.885 3.780 1.00 0.00 O ATOM 84 CB ARG A 5 59.229 9.210 2.979 1.00 0.00 C ATOM 85 CG ARG A 5 60.638 9.155 2.373 1.00 0.00 C ATOM 86 CD ARG A 5 61.500 8.131 3.121 1.00 0.00 C ATOM 87 NE ARG A 5 61.342 8.315 4.594 1.00 0.00 N ATOM 88 CZ ARG A 5 62.152 7.706 5.416 1.00 0.00 C ATOM 89 NH1 ARG A 5 62.187 6.403 5.453 1.00 0.00 N ATOM 90 NH2 ARG A 5 62.926 8.403 6.203 1.00 0.00 N ATOM 0 H ARG A 5 59.508 6.312 1.818 1.00 0.00 H new ATOM 0 HA ARG A 5 59.050 7.227 3.807 1.00 0.00 H new ATOM 0 HB2 ARG A 5 58.601 9.887 2.400 1.00 0.00 H new ATOM 0 HB3 ARG A 5 59.275 9.607 3.993 1.00 0.00 H new ATOM 0 HG2 ARG A 5 60.577 8.888 1.318 1.00 0.00 H new ATOM 0 HG3 ARG A 5 61.103 10.140 2.426 1.00 0.00 H new ATOM 0 HD2 ARG A 5 61.207 7.120 2.838 1.00 0.00 H new ATOM 0 HD3 ARG A 5 62.547 8.250 2.841 1.00 0.00 H new ATOM 0 HE ARG A 5 60.602 8.916 4.957 1.00 0.00 H new ATOM 0 HH11 ARG A 5 61.581 5.859 4.839 1.00 0.00 H new ATOM 0 HH12 ARG A 5 62.821 5.928 6.096 1.00 0.00 H new ATOM 0 HH21 ARG A 5 62.897 9.422 6.175 1.00 0.00 H new ATOM 0 HH22 ARG A 5 63.560 7.928 6.846 1.00 0.00 H new ATOM 104 N LYS A 6 56.376 6.884 2.781 1.00 0.00 N ATOM 105 CA LYS A 6 54.926 6.868 2.941 1.00 0.00 C ATOM 106 C LYS A 6 54.307 8.132 2.356 1.00 0.00 C ATOM 107 O LYS A 6 53.992 9.077 3.081 1.00 0.00 O ATOM 108 CB LYS A 6 54.566 6.756 4.424 1.00 0.00 C ATOM 109 CG LYS A 6 55.150 5.463 4.996 1.00 0.00 C ATOM 110 CD LYS A 6 54.827 5.372 6.489 1.00 0.00 C ATOM 111 CE LYS A 6 55.532 4.155 7.090 1.00 0.00 C ATOM 112 NZ LYS A 6 55.131 4.002 8.516 1.00 0.00 N ATOM 0 H LYS A 6 56.762 6.062 2.316 1.00 0.00 H new ATOM 0 HA LYS A 6 54.529 6.005 2.406 1.00 0.00 H new ATOM 0 HB2 LYS A 6 54.956 7.616 4.969 1.00 0.00 H new ATOM 0 HB3 LYS A 6 53.483 6.764 4.548 1.00 0.00 H new ATOM 0 HG2 LYS A 6 54.737 4.602 4.471 1.00 0.00 H new ATOM 0 HG3 LYS A 6 56.229 5.441 4.845 1.00 0.00 H new ATOM 0 HD2 LYS A 6 55.149 6.280 6.998 1.00 0.00 H new ATOM 0 HD3 LYS A 6 53.750 5.290 6.635 1.00 0.00 H new ATOM 0 HE2 LYS A 6 55.271 3.257 6.530 1.00 0.00 H new ATOM 0 HE3 LYS A 6 56.613 4.274 7.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 55.610 3.174 8.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 55.401 4.855 9.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 54.101 3.869 8.575 1.00 0.00 H new ATOM 126 N TRP A 7 54.136 8.141 1.038 1.00 0.00 N ATOM 127 CA TRP A 7 53.552 9.290 0.356 1.00 0.00 C ATOM 128 C TRP A 7 53.163 8.912 -1.068 1.00 0.00 C ATOM 129 O TRP A 7 52.838 9.772 -1.887 1.00 0.00 O ATOM 130 CB TRP A 7 54.554 10.446 0.326 1.00 0.00 C ATOM 131 CG TRP A 7 53.907 11.651 -0.281 1.00 0.00 C ATOM 132 CD1 TRP A 7 52.791 12.255 0.192 1.00 0.00 C ATOM 133 CD2 TRP A 7 54.316 12.405 -1.458 1.00 0.00 C ATOM 134 NE1 TRP A 7 52.485 13.333 -0.621 1.00 0.00 N ATOM 135 CE2 TRP A 7 53.391 13.472 -1.652 1.00 0.00 C ATOM 136 CE3 TRP A 7 55.390 12.273 -2.375 1.00 0.00 C ATOM 137 CZ2 TRP A 7 53.527 14.378 -2.719 1.00 0.00 C ATOM 138 CZ3 TRP A 7 55.530 13.183 -3.450 1.00 0.00 C ATOM 139 CH2 TRP A 7 54.600 14.233 -3.620 1.00 0.00 C ATOM 0 H TRP A 7 54.392 7.369 0.423 1.00 0.00 H new ATOM 0 HA TRP A 7 52.660 9.603 0.898 1.00 0.00 H new ATOM 0 HB2 TRP A 7 54.894 10.673 1.336 1.00 0.00 H new ATOM 0 HB3 TRP A 7 55.435 10.163 -0.251 1.00 0.00 H new ATOM 0 HD1 TRP A 7 52.231 11.946 1.062 1.00 0.00 H new ATOM 0 HE1 TRP A 7 51.686 13.950 -0.475 1.00 0.00 H new ATOM 0 HE3 TRP A 7 56.105 11.473 -2.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 52.814 15.179 -2.847 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 56.351 13.074 -4.143 1.00 0.00 H new ATOM 0 HH2 TRP A 7 54.712 14.925 -4.442 1.00 0.00 H new ATOM 150 N LEU A 8 53.203 7.613 -1.355 1.00 0.00 N ATOM 151 CA LEU A 8 52.858 7.113 -2.682 1.00 0.00 C ATOM 152 C LEU A 8 51.345 7.124 -2.897 1.00 0.00 C ATOM 153 O LEU A 8 50.824 6.374 -3.721 1.00 0.00 O ATOM 154 CB LEU A 8 53.425 5.692 -2.879 1.00 0.00 C ATOM 155 CG LEU A 8 52.667 4.641 -2.040 1.00 0.00 C ATOM 156 CD1 LEU A 8 53.270 3.261 -2.322 1.00 0.00 C ATOM 157 CD2 LEU A 8 52.800 4.952 -0.541 1.00 0.00 C ATOM 0 H LEU A 8 53.470 6.889 -0.688 1.00 0.00 H new ATOM 0 HA LEU A 8 53.305 7.775 -3.424 1.00 0.00 H new ATOM 0 HB2 LEU A 8 53.368 5.423 -3.934 1.00 0.00 H new ATOM 0 HB3 LEU A 8 54.480 5.682 -2.604 1.00 0.00 H new ATOM 0 HG LEU A 8 51.611 4.660 -2.310 1.00 0.00 H new ATOM 0 HD11 LEU A 8 52.744 2.507 -1.736 1.00 0.00 H new ATOM 0 HD12 LEU A 8 53.170 3.030 -3.383 1.00 0.00 H new ATOM 0 HD13 LEU A 8 54.325 3.262 -2.049 1.00 0.00 H new ATOM 0 HD21 LEU A 8 52.260 4.201 0.036 1.00 0.00 H new ATOM 0 HD22 LEU A 8 53.853 4.938 -0.259 1.00 0.00 H new ATOM 0 HD23 LEU A 8 52.382 5.937 -0.335 1.00 0.00 H new ATOM 169 N ARG A 9 50.648 7.980 -2.153 1.00 0.00 N ATOM 170 CA ARG A 9 49.199 8.083 -2.270 1.00 0.00 C ATOM 171 C ARG A 9 48.540 6.764 -1.890 1.00 0.00 C ATOM 172 O ARG A 9 47.555 6.355 -2.503 1.00 0.00 O ATOM 173 CB ARG A 9 48.799 8.472 -3.700 1.00 0.00 C ATOM 174 CG ARG A 9 49.685 9.619 -4.199 1.00 0.00 C ATOM 175 CD ARG A 9 49.620 10.802 -3.225 1.00 0.00 C ATOM 176 NE ARG A 9 50.105 12.032 -3.910 1.00 0.00 N ATOM 177 CZ ARG A 9 49.366 12.609 -4.817 1.00 0.00 C ATOM 178 NH1 ARG A 9 48.147 12.192 -5.028 1.00 0.00 N ATOM 179 NH2 ARG A 9 49.845 13.601 -5.516 1.00 0.00 N ATOM 0 H ARG A 9 51.063 8.609 -1.466 1.00 0.00 H new ATOM 0 HA ARG A 9 48.857 8.860 -1.586 1.00 0.00 H new ATOM 0 HB2 ARG A 9 48.898 7.611 -4.361 1.00 0.00 H new ATOM 0 HB3 ARG A 9 47.752 8.774 -3.724 1.00 0.00 H new ATOM 0 HG2 ARG A 9 50.715 9.276 -4.298 1.00 0.00 H new ATOM 0 HG3 ARG A 9 49.358 9.936 -5.189 1.00 0.00 H new ATOM 0 HD2 ARG A 9 48.597 10.945 -2.877 1.00 0.00 H new ATOM 0 HD3 ARG A 9 50.230 10.597 -2.345 1.00 0.00 H new ATOM 0 HE ARG A 9 51.016 12.424 -3.670 1.00 0.00 H new ATOM 0 HH11 ARG A 9 47.772 11.415 -4.484 1.00 0.00 H new ATOM 0 HH12 ARG A 9 47.569 12.643 -5.737 1.00 0.00 H new ATOM 0 HH21 ARG A 9 50.798 13.926 -5.354 1.00 0.00 H new ATOM 0 HH22 ARG A 9 49.266 14.052 -6.225 1.00 0.00 H new ATOM 193 N ARG A 10 49.084 6.107 -0.867 1.00 0.00 N ATOM 194 CA ARG A 10 48.530 4.835 -0.404 1.00 0.00 C ATOM 195 C ARG A 10 47.008 4.953 -0.280 1.00 0.00 C ATOM 196 O ARG A 10 46.289 4.748 -1.257 1.00 0.00 O ATOM 197 CB ARG A 10 49.165 4.432 0.948 1.00 0.00 C ATOM 198 CG ARG A 10 49.535 5.687 1.750 1.00 0.00 C ATOM 199 CD ARG A 10 49.893 5.296 3.188 1.00 0.00 C ATOM 200 NE ARG A 10 50.057 6.525 4.013 1.00 0.00 N ATOM 201 CZ ARG A 10 50.539 6.438 5.223 1.00 0.00 C ATOM 202 NH1 ARG A 10 51.147 5.348 5.605 1.00 0.00 N ATOM 203 NH2 ARG A 10 50.413 7.439 6.050 1.00 0.00 N ATOM 0 H ARG A 10 49.900 6.430 -0.347 1.00 0.00 H new ATOM 0 HA ARG A 10 48.762 4.055 -1.129 1.00 0.00 H new ATOM 0 HB2 ARG A 10 48.467 3.819 1.518 1.00 0.00 H new ATOM 0 HB3 ARG A 10 50.054 3.826 0.775 1.00 0.00 H new ATOM 0 HG2 ARG A 10 50.378 6.195 1.281 1.00 0.00 H new ATOM 0 HG3 ARG A 10 48.701 6.389 1.751 1.00 0.00 H new ATOM 0 HD2 ARG A 10 49.111 4.664 3.609 1.00 0.00 H new ATOM 0 HD3 ARG A 10 50.814 4.713 3.199 1.00 0.00 H new ATOM 0 HE ARG A 10 49.793 7.434 3.633 1.00 0.00 H new ATOM 0 HH11 ARG A 10 51.245 4.565 4.958 1.00 0.00 H new ATOM 0 HH12 ARG A 10 51.524 5.279 6.550 1.00 0.00 H new ATOM 0 HH21 ARG A 10 49.938 8.291 5.751 1.00 0.00 H new ATOM 0 HH22 ARG A 10 50.790 7.370 6.995 1.00 0.00 H new ATOM 217 N ILE A 11 46.517 5.304 0.911 1.00 0.00 N ATOM 218 CA ILE A 11 45.076 5.464 1.102 1.00 0.00 C ATOM 219 C ILE A 11 44.663 6.873 0.689 1.00 0.00 C ATOM 220 O ILE A 11 43.486 7.229 0.748 1.00 0.00 O ATOM 221 CB ILE A 11 44.629 5.191 2.570 1.00 0.00 C ATOM 222 CG1 ILE A 11 44.987 6.375 3.509 1.00 0.00 C ATOM 223 CG2 ILE A 11 45.267 3.882 3.078 1.00 0.00 C ATOM 224 CD1 ILE A 11 46.456 6.781 3.369 1.00 0.00 C ATOM 0 H ILE A 11 47.083 5.479 1.741 1.00 0.00 H new ATOM 0 HA ILE A 11 44.580 4.723 0.475 1.00 0.00 H new ATOM 0 HB ILE A 11 43.544 5.087 2.579 1.00 0.00 H new ATOM 0 HG12 ILE A 11 44.349 7.229 3.278 1.00 0.00 H new ATOM 0 HG13 ILE A 11 44.783 6.095 4.543 1.00 0.00 H new ATOM 0 HG21 ILE A 11 44.950 3.697 4.105 1.00 0.00 H new ATOM 0 HG22 ILE A 11 44.949 3.053 2.446 1.00 0.00 H new ATOM 0 HG23 ILE A 11 46.353 3.969 3.043 1.00 0.00 H new ATOM 0 HD11 ILE A 11 46.669 7.612 4.041 1.00 0.00 H new ATOM 0 HD12 ILE A 11 47.093 5.935 3.625 1.00 0.00 H new ATOM 0 HD13 ILE A 11 46.653 7.086 2.341 1.00 0.00 H new ATOM 236 N GLY A 12 45.647 7.674 0.270 1.00 0.00 N ATOM 237 CA GLY A 12 45.375 9.036 -0.146 1.00 0.00 C ATOM 238 C GLY A 12 44.614 9.082 -1.450 1.00 0.00 C ATOM 239 O GLY A 12 43.641 9.818 -1.585 1.00 0.00 O ATOM 0 H GLY A 12 46.627 7.398 0.213 1.00 0.00 H new ATOM 0 HA2 GLY A 12 44.801 9.545 0.628 1.00 0.00 H new ATOM 0 HA3 GLY A 12 46.315 9.578 -0.254 1.00 0.00 H new ATOM 243 N LYS A 13 45.034 8.278 -2.415 1.00 0.00 N ATOM 244 CA LYS A 13 44.350 8.232 -3.706 1.00 0.00 C ATOM 245 C LYS A 13 42.832 8.166 -3.497 1.00 0.00 C ATOM 246 O LYS A 13 42.050 8.426 -4.410 1.00 0.00 O ATOM 247 CB LYS A 13 44.806 6.998 -4.478 1.00 0.00 C ATOM 248 CG LYS A 13 44.419 5.751 -3.681 1.00 0.00 C ATOM 249 CD LYS A 13 45.130 4.525 -4.263 1.00 0.00 C ATOM 250 CE LYS A 13 44.590 3.258 -3.596 1.00 0.00 C ATOM 251 NZ LYS A 13 43.196 3.008 -4.062 1.00 0.00 N ATOM 0 H LYS A 13 45.836 7.653 -2.334 1.00 0.00 H new ATOM 0 HA LYS A 13 44.595 9.133 -4.269 1.00 0.00 H new ATOM 0 HB2 LYS A 13 44.341 6.976 -5.464 1.00 0.00 H new ATOM 0 HB3 LYS A 13 45.884 7.027 -4.634 1.00 0.00 H new ATOM 0 HG2 LYS A 13 44.692 5.878 -2.633 1.00 0.00 H new ATOM 0 HG3 LYS A 13 43.339 5.607 -3.714 1.00 0.00 H new ATOM 0 HD2 LYS A 13 44.972 4.477 -5.340 1.00 0.00 H new ATOM 0 HD3 LYS A 13 46.205 4.604 -4.101 1.00 0.00 H new ATOM 0 HE2 LYS A 13 45.225 2.406 -3.840 1.00 0.00 H new ATOM 0 HE3 LYS A 13 44.608 3.369 -2.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 42.954 2.008 -3.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 42.538 3.607 -3.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 43.122 3.235 -5.074 1.00 0.00 H new ATOM 265 N GLY A 14 42.433 7.801 -2.276 1.00 0.00 N ATOM 266 CA GLY A 14 41.027 7.690 -1.920 1.00 0.00 C ATOM 267 C GLY A 14 40.502 8.958 -1.272 1.00 0.00 C ATOM 268 O GLY A 14 39.417 9.427 -1.613 1.00 0.00 O ATOM 0 H GLY A 14 43.075 7.577 -1.515 1.00 0.00 H new ATOM 0 HA2 GLY A 14 40.443 7.471 -2.814 1.00 0.00 H new ATOM 0 HA3 GLY A 14 40.891 6.851 -1.237 1.00 0.00 H new ATOM 272 N VAL A 15 41.274 9.520 -0.328 1.00 0.00 N ATOM 273 CA VAL A 15 40.865 10.751 0.368 1.00 0.00 C ATOM 274 C VAL A 15 41.724 11.930 -0.079 1.00 0.00 C ATOM 275 O VAL A 15 41.220 13.035 -0.283 1.00 0.00 O ATOM 276 CB VAL A 15 40.992 10.595 1.897 1.00 0.00 C ATOM 277 CG1 VAL A 15 39.981 9.555 2.385 1.00 0.00 C ATOM 278 CG2 VAL A 15 42.404 10.135 2.262 1.00 0.00 C ATOM 0 H VAL A 15 42.176 9.146 -0.031 1.00 0.00 H new ATOM 0 HA VAL A 15 39.822 10.937 0.113 1.00 0.00 H new ATOM 0 HB VAL A 15 40.795 11.556 2.371 1.00 0.00 H new ATOM 0 HG11 VAL A 15 40.068 9.442 3.466 1.00 0.00 H new ATOM 0 HG12 VAL A 15 38.972 9.883 2.134 1.00 0.00 H new ATOM 0 HG13 VAL A 15 40.182 8.598 1.903 1.00 0.00 H new ATOM 0 HG21 VAL A 15 42.483 10.028 3.344 1.00 0.00 H new ATOM 0 HG22 VAL A 15 42.609 9.176 1.786 1.00 0.00 H new ATOM 0 HG23 VAL A 15 43.128 10.873 1.916 1.00 0.00 H new ATOM 288 N LYS A 16 43.020 11.690 -0.234 1.00 0.00 N ATOM 289 CA LYS A 16 43.937 12.738 -0.661 1.00 0.00 C ATOM 290 C LYS A 16 43.631 13.180 -2.091 1.00 0.00 C ATOM 291 O LYS A 16 43.676 14.374 -2.388 1.00 0.00 O ATOM 292 CB LYS A 16 45.390 12.246 -0.573 1.00 0.00 C ATOM 293 CG LYS A 16 46.378 13.429 -0.715 1.00 0.00 C ATOM 294 CD LYS A 16 46.588 14.133 0.636 1.00 0.00 C ATOM 295 CE LYS A 16 47.729 15.143 0.506 1.00 0.00 C ATOM 296 NZ LYS A 16 49.017 14.416 0.321 1.00 0.00 N ATOM 0 H LYS A 16 43.458 10.783 -0.071 1.00 0.00 H new ATOM 0 HA LYS A 16 43.805 13.591 0.005 1.00 0.00 H new ATOM 0 HB2 LYS A 16 45.552 11.743 0.380 1.00 0.00 H new ATOM 0 HB3 LYS A 16 45.579 11.512 -1.356 1.00 0.00 H new ATOM 0 HG2 LYS A 16 47.334 13.066 -1.093 1.00 0.00 H new ATOM 0 HG3 LYS A 16 45.996 14.142 -1.446 1.00 0.00 H new ATOM 0 HD2 LYS A 16 45.672 14.639 0.942 1.00 0.00 H new ATOM 0 HD3 LYS A 16 46.821 13.401 1.409 1.00 0.00 H new ATOM 0 HE2 LYS A 16 47.548 15.805 -0.341 1.00 0.00 H new ATOM 0 HE3 LYS A 16 47.777 15.770 1.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 49.803 15.014 0.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 49.000 13.534 0.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.148 14.192 -0.686 1.00 0.00 H new ATOM 310 N ILE A 17 43.327 12.225 -2.984 1.00 0.00 N ATOM 311 CA ILE A 17 43.029 12.574 -4.382 1.00 0.00 C ATOM 312 C ILE A 17 42.162 13.834 -4.471 1.00 0.00 C ATOM 313 O ILE A 17 42.188 14.541 -5.478 1.00 0.00 O ATOM 314 CB ILE A 17 42.301 11.428 -5.108 1.00 0.00 C ATOM 315 CG1 ILE A 17 42.135 11.789 -6.594 1.00 0.00 C ATOM 316 CG2 ILE A 17 40.927 11.193 -4.469 1.00 0.00 C ATOM 317 CD1 ILE A 17 41.586 10.586 -7.369 1.00 0.00 C ATOM 0 H ILE A 17 43.281 11.229 -2.771 1.00 0.00 H new ATOM 0 HA ILE A 17 43.989 12.757 -4.865 1.00 0.00 H new ATOM 0 HB ILE A 17 42.889 10.514 -5.022 1.00 0.00 H new ATOM 0 HG12 ILE A 17 41.459 12.637 -6.697 1.00 0.00 H new ATOM 0 HG13 ILE A 17 43.095 12.094 -7.012 1.00 0.00 H new ATOM 0 HG21 ILE A 17 40.418 10.381 -4.988 1.00 0.00 H new ATOM 0 HG22 ILE A 17 41.054 10.929 -3.419 1.00 0.00 H new ATOM 0 HG23 ILE A 17 40.330 12.102 -4.545 1.00 0.00 H new ATOM 0 HD11 ILE A 17 41.472 10.852 -8.420 1.00 0.00 H new ATOM 0 HD12 ILE A 17 42.278 9.749 -7.279 1.00 0.00 H new ATOM 0 HD13 ILE A 17 40.617 10.301 -6.960 1.00 0.00 H new ATOM 329 N ILE A 18 41.404 14.115 -3.413 1.00 0.00 N ATOM 330 CA ILE A 18 40.550 15.302 -3.395 1.00 0.00 C ATOM 331 C ILE A 18 40.078 15.614 -1.975 1.00 0.00 C ATOM 332 O ILE A 18 40.159 16.757 -1.525 1.00 0.00 O ATOM 333 CB ILE A 18 39.321 15.123 -4.319 1.00 0.00 C ATOM 334 CG1 ILE A 18 38.624 16.478 -4.505 1.00 0.00 C ATOM 335 CG2 ILE A 18 38.335 14.113 -3.713 1.00 0.00 C ATOM 336 CD1 ILE A 18 37.461 16.339 -5.494 1.00 0.00 C ATOM 0 H ILE A 18 41.363 13.546 -2.567 1.00 0.00 H new ATOM 0 HA ILE A 18 41.148 16.136 -3.764 1.00 0.00 H new ATOM 0 HB ILE A 18 39.656 14.745 -5.285 1.00 0.00 H new ATOM 0 HG12 ILE A 18 38.255 16.841 -3.546 1.00 0.00 H new ATOM 0 HG13 ILE A 18 39.338 17.216 -4.872 1.00 0.00 H new ATOM 0 HG21 ILE A 18 37.477 14.000 -4.376 1.00 0.00 H new ATOM 0 HG22 ILE A 18 38.830 13.149 -3.592 1.00 0.00 H new ATOM 0 HG23 ILE A 18 37.997 14.472 -2.741 1.00 0.00 H new ATOM 0 HD11 ILE A 18 36.973 17.305 -5.619 1.00 0.00 H new ATOM 0 HD12 ILE A 18 37.841 15.997 -6.457 1.00 0.00 H new ATOM 0 HD13 ILE A 18 36.741 15.616 -5.110 1.00 0.00 H new ATOM 348 N GLY A 19 39.585 14.596 -1.273 1.00 0.00 N ATOM 349 CA GLY A 19 39.109 14.783 0.087 1.00 0.00 C ATOM 350 C GLY A 19 38.263 13.616 0.559 1.00 0.00 C ATOM 351 O GLY A 19 38.017 13.459 1.755 1.00 0.00 O ATOM 0 H GLY A 19 39.507 13.641 -1.624 1.00 0.00 H new ATOM 0 HA2 GLY A 19 39.961 14.907 0.755 1.00 0.00 H new ATOM 0 HA3 GLY A 19 38.524 15.701 0.143 1.00 0.00 H new ATOM 355 N GLY A 20 37.816 12.795 -0.386 1.00 0.00 N ATOM 356 CA GLY A 20 36.995 11.643 -0.054 1.00 0.00 C ATOM 357 C GLY A 20 35.571 12.041 0.282 1.00 0.00 C ATOM 358 O GLY A 20 34.629 11.295 0.015 1.00 0.00 O ATOM 0 H GLY A 20 38.009 12.907 -1.381 1.00 0.00 H new ATOM 0 HA2 GLY A 20 36.989 10.948 -0.893 1.00 0.00 H new ATOM 0 HA3 GLY A 20 37.434 11.116 0.793 1.00 0.00 H new ATOM 362 N ALA A 21 35.412 13.224 0.869 1.00 0.00 N ATOM 363 CA ALA A 21 34.088 13.714 1.236 1.00 0.00 C ATOM 364 C ALA A 21 33.134 13.610 0.050 1.00 0.00 C ATOM 365 O ALA A 21 32.045 13.049 0.164 1.00 0.00 O ATOM 366 CB ALA A 21 34.181 15.158 1.702 1.00 0.00 C ATOM 0 H ALA A 21 36.178 13.857 1.099 1.00 0.00 H new ATOM 0 HA ALA A 21 33.701 13.100 2.049 1.00 0.00 H new ATOM 0 HB1 ALA A 21 33.189 15.517 1.974 1.00 0.00 H new ATOM 0 HB2 ALA A 21 34.839 15.219 2.569 1.00 0.00 H new ATOM 0 HB3 ALA A 21 34.582 15.775 0.898 1.00 0.00 H new ATOM 372 N ALA A 22 33.554 14.154 -1.089 1.00 0.00 N ATOM 373 CA ALA A 22 32.733 14.116 -2.293 1.00 0.00 C ATOM 374 C ALA A 22 32.746 12.717 -2.900 1.00 0.00 C ATOM 375 O ALA A 22 31.720 12.224 -3.370 1.00 0.00 O ATOM 376 CB ALA A 22 33.254 15.125 -3.304 1.00 0.00 C ATOM 0 H ALA A 22 34.452 14.623 -1.202 1.00 0.00 H new ATOM 0 HA ALA A 22 31.707 14.371 -2.027 1.00 0.00 H new ATOM 0 HB1 ALA A 22 32.637 15.092 -4.202 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.215 16.125 -2.873 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.284 14.882 -3.563 1.00 0.00 H new ATOM 382 N LEU A 23 33.915 12.084 -2.888 1.00 0.00 N ATOM 383 CA LEU A 23 34.051 10.740 -3.441 1.00 0.00 C ATOM 384 C LEU A 23 33.147 9.767 -2.673 1.00 0.00 C ATOM 385 O LEU A 23 32.893 8.649 -3.121 1.00 0.00 O ATOM 386 CB LEU A 23 35.534 10.300 -3.361 1.00 0.00 C ATOM 387 CG LEU A 23 35.953 9.523 -4.622 1.00 0.00 C ATOM 388 CD1 LEU A 23 37.432 9.140 -4.511 1.00 0.00 C ATOM 389 CD2 LEU A 23 35.101 8.253 -4.767 1.00 0.00 C ATOM 0 H LEU A 23 34.775 12.476 -2.505 1.00 0.00 H new ATOM 0 HA LEU A 23 33.742 10.737 -4.486 1.00 0.00 H new ATOM 0 HB2 LEU A 23 36.170 11.177 -3.243 1.00 0.00 H new ATOM 0 HB3 LEU A 23 35.684 9.676 -2.480 1.00 0.00 H new ATOM 0 HG LEU A 23 35.800 10.152 -5.499 1.00 0.00 H new ATOM 0 HD11 LEU A 23 37.733 8.589 -5.402 1.00 0.00 H new ATOM 0 HD12 LEU A 23 38.036 10.043 -4.421 1.00 0.00 H new ATOM 0 HD13 LEU A 23 37.581 8.515 -3.631 1.00 0.00 H new ATOM 0 HD21 LEU A 23 35.406 7.711 -5.662 1.00 0.00 H new ATOM 0 HD22 LEU A 23 35.243 7.618 -3.892 1.00 0.00 H new ATOM 0 HD23 LEU A 23 34.049 8.528 -4.849 1.00 0.00 H new ATOM 401 N ASP A 24 32.667 10.207 -1.514 1.00 0.00 N ATOM 402 CA ASP A 24 31.795 9.374 -0.690 1.00 0.00 C ATOM 403 C ASP A 24 31.058 10.229 0.336 1.00 0.00 C ATOM 404 O ASP A 24 31.238 10.061 1.543 1.00 0.00 O ATOM 405 CB ASP A 24 32.619 8.305 0.029 1.00 0.00 C ATOM 406 CG ASP A 24 31.679 7.310 0.711 1.00 0.00 C ATOM 407 OD1 ASP A 24 31.273 6.364 0.056 1.00 0.00 O ATOM 408 OD2 ASP A 24 31.382 7.509 1.878 1.00 0.00 O ATOM 0 H ASP A 24 32.865 11.129 -1.125 1.00 0.00 H new ATOM 0 HA ASP A 24 31.064 8.890 -1.338 1.00 0.00 H new ATOM 0 HB2 ASP A 24 33.261 7.786 -0.683 1.00 0.00 H new ATOM 0 HB3 ASP A 24 33.272 8.770 0.768 1.00 0.00 H new ATOM 413 N HIS A 25 30.231 11.148 -0.153 1.00 0.00 N ATOM 414 CA HIS A 25 29.472 12.028 0.730 1.00 0.00 C ATOM 415 C HIS A 25 28.345 11.261 1.415 1.00 0.00 C ATOM 416 O HIS A 25 27.491 11.852 2.074 1.00 0.00 O ATOM 417 CB HIS A 25 28.890 13.194 -0.074 1.00 0.00 C ATOM 418 CG HIS A 25 28.180 12.662 -1.289 1.00 0.00 C ATOM 419 ND1 HIS A 25 27.264 11.625 -1.215 1.00 0.00 N ATOM 420 CD2 HIS A 25 28.242 13.016 -2.614 1.00 0.00 C ATOM 421 CE1 HIS A 25 26.815 11.391 -2.462 1.00 0.00 C ATOM 422 NE2 HIS A 25 27.379 12.212 -3.353 1.00 0.00 N ATOM 0 H HIS A 25 30.070 11.302 -1.148 1.00 0.00 H new ATOM 0 HA HIS A 25 30.145 12.415 1.495 1.00 0.00 H new ATOM 0 HB2 HIS A 25 28.197 13.765 0.544 1.00 0.00 H new ATOM 0 HB3 HIS A 25 29.686 13.875 -0.374 1.00 0.00 H new ATOM 0 HD2 HIS A 25 28.865 13.799 -3.021 1.00 0.00 H new ATOM 0 HE1 HIS A 25 26.088 10.633 -2.712 1.00 0.00 H new ATOM 0 HE2 HIS A 25 27.213 12.243 -4.359 1.00 0.00 H new ATOM 430 N LEU A 26 28.350 9.940 1.258 1.00 0.00 N ATOM 431 CA LEU A 26 27.323 9.105 1.871 1.00 0.00 C ATOM 432 C LEU A 26 27.519 9.048 3.383 1.00 0.00 C ATOM 433 O LEU A 26 26.872 9.782 4.131 1.00 0.00 O ATOM 434 CB LEU A 26 27.380 7.686 1.295 1.00 0.00 C ATOM 435 CG LEU A 26 27.432 7.732 -0.239 1.00 0.00 C ATOM 436 CD1 LEU A 26 27.606 6.309 -0.776 1.00 0.00 C ATOM 437 CD2 LEU A 26 26.133 8.338 -0.796 1.00 0.00 C ATOM 0 H LEU A 26 29.047 9.429 0.717 1.00 0.00 H new ATOM 0 HA LEU A 26 26.349 9.543 1.653 1.00 0.00 H new ATOM 0 HB2 LEU A 26 28.257 7.166 1.679 1.00 0.00 H new ATOM 0 HB3 LEU A 26 26.507 7.120 1.619 1.00 0.00 H new ATOM 0 HG LEU A 26 28.271 8.352 -0.553 1.00 0.00 H new ATOM 0 HD11 LEU A 26 27.644 6.333 -1.865 1.00 0.00 H new ATOM 0 HD12 LEU A 26 28.533 5.885 -0.390 1.00 0.00 H new ATOM 0 HD13 LEU A 26 26.765 5.694 -0.456 1.00 0.00 H new ATOM 0 HD21 LEU A 26 26.182 8.365 -1.885 1.00 0.00 H new ATOM 0 HD22 LEU A 26 25.285 7.728 -0.486 1.00 0.00 H new ATOM 0 HD23 LEU A 26 26.011 9.351 -0.413 1.00 0.00 H new TER 449 LEU A 26