USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 206 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+ -179:sc= 0 (180deg=-0.000232) USER MOD Single : A 4 LYS NZ :NH3+ -169:sc= -1.11! (180deg=-1.14!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc=-0.00294 USER MOD Single : A 22 THR OG1 : rot 86:sc= 0.525 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.426 -0.764 -1.785 1.00 5.54 N ATOM 2 CA GLY A 1 1.510 0.622 -1.360 1.00 22.30 C ATOM 3 C GLY A 1 2.941 1.088 -1.182 1.00 44.25 C ATOM 4 O GLY A 1 3.306 2.176 -1.629 1.00 44.12 O ATOM 0 H1 GLY A 1 0.428 -1.029 -1.909 1.00 5.54 H new ATOM 0 H2 GLY A 1 1.930 -0.882 -2.687 1.00 5.54 H new ATOM 0 H3 GLY A 1 1.860 -1.375 -1.064 1.00 5.54 H new ATOM 0 HA2 GLY A 1 1.014 1.255 -2.096 1.00 22.30 H new ATOM 0 HA3 GLY A 1 0.972 0.744 -0.420 1.00 22.30 H new ATOM 8 N ILE A 2 3.753 0.265 -0.528 1.00 4.24 N ATOM 9 CA ILE A 2 5.152 0.600 -0.292 1.00 2.42 C ATOM 10 C ILE A 2 5.897 0.807 -1.606 1.00 61.13 C ATOM 11 O ILE A 2 6.955 1.434 -1.641 1.00 14.53 O ATOM 12 CB ILE A 2 5.864 -0.496 0.522 1.00 24.11 C ATOM 13 CG1 ILE A 2 5.121 -0.751 1.835 1.00 61.21 C ATOM 14 CG2 ILE A 2 7.308 -0.101 0.793 1.00 64.23 C ATOM 15 CD1 ILE A 2 4.590 -2.162 1.964 1.00 12.43 C ATOM 0 H ILE A 2 3.466 -0.639 -0.152 1.00 4.24 H new ATOM 0 HA ILE A 2 5.162 1.529 0.279 1.00 2.42 H new ATOM 0 HB ILE A 2 5.863 -1.418 -0.059 1.00 24.11 H new ATOM 0 HG12 ILE A 2 5.792 -0.546 2.669 1.00 61.21 H new ATOM 0 HG13 ILE A 2 4.290 -0.050 1.915 1.00 61.21 H new ATOM 0 HG21 ILE A 2 7.798 -0.886 1.369 1.00 64.23 H new ATOM 0 HG22 ILE A 2 7.832 0.035 -0.153 1.00 64.23 H new ATOM 0 HG23 ILE A 2 7.330 0.831 1.357 1.00 64.23 H new ATOM 0 HD11 ILE A 2 4.075 -2.271 2.918 1.00 12.43 H new ATOM 0 HD12 ILE A 2 3.893 -2.364 1.151 1.00 12.43 H new ATOM 0 HD13 ILE A 2 5.419 -2.868 1.916 1.00 12.43 H new ATOM 27 N GLY A 3 5.336 0.275 -2.688 1.00 40.12 N ATOM 28 CA GLY A 3 5.960 0.413 -3.991 1.00 53.33 C ATOM 29 C GLY A 3 6.198 1.862 -4.369 1.00 74.25 C ATOM 30 O GLY A 3 6.993 2.156 -5.262 1.00 74.04 O ATOM 0 H GLY A 3 4.461 -0.249 -2.685 1.00 40.12 H new ATOM 0 HA2 GLY A 3 6.910 -0.121 -3.994 1.00 53.33 H new ATOM 0 HA3 GLY A 3 5.328 -0.057 -4.745 1.00 53.33 H new ATOM 34 N LYS A 4 5.506 2.770 -3.690 1.00 51.31 N ATOM 35 CA LYS A 4 5.645 4.197 -3.959 1.00 34.41 C ATOM 36 C LYS A 4 6.877 4.764 -3.262 1.00 40.32 C ATOM 37 O LYS A 4 7.580 5.609 -3.815 1.00 41.33 O ATOM 38 CB LYS A 4 4.394 4.948 -3.497 1.00 75.54 C ATOM 39 CG LYS A 4 4.177 4.903 -1.995 1.00 21.23 C ATOM 40 CD LYS A 4 4.753 6.132 -1.311 1.00 63.35 C ATOM 41 CE LYS A 4 4.979 5.890 0.173 1.00 34.22 C ATOM 42 NZ LYS A 4 5.821 6.953 0.787 1.00 41.42 N ATOM 0 H LYS A 4 4.843 2.543 -2.949 1.00 51.31 H new ATOM 0 HA LYS A 4 5.764 4.329 -5.034 1.00 34.41 H new ATOM 0 HB2 LYS A 4 4.467 5.988 -3.814 1.00 75.54 H new ATOM 0 HB3 LYS A 4 3.522 4.524 -3.994 1.00 75.54 H new ATOM 0 HG2 LYS A 4 3.110 4.834 -1.783 1.00 21.23 H new ATOM 0 HG3 LYS A 4 4.642 4.006 -1.586 1.00 21.23 H new ATOM 0 HD2 LYS A 4 5.697 6.404 -1.784 1.00 63.35 H new ATOM 0 HD3 LYS A 4 4.075 6.975 -1.444 1.00 63.35 H new ATOM 0 HE2 LYS A 4 4.017 5.848 0.685 1.00 34.22 H new ATOM 0 HE3 LYS A 4 5.458 4.921 0.314 1.00 34.22 H new ATOM 0 HZ1 LYS A 4 6.107 6.661 1.743 1.00 41.42 H new ATOM 0 HZ2 LYS A 4 6.669 7.105 0.204 1.00 41.42 H new ATOM 0 HZ3 LYS A 4 5.277 7.838 0.843 1.00 41.42 H new ATOM 56 N ALA A 5 7.133 4.293 -2.046 1.00 45.23 N ATOM 57 CA ALA A 5 8.283 4.751 -1.276 1.00 40.52 C ATOM 58 C ALA A 5 9.556 4.033 -1.710 1.00 21.44 C ATOM 59 O ALA A 5 10.646 4.606 -1.680 1.00 52.13 O ATOM 60 CB ALA A 5 8.038 4.545 0.211 1.00 22.22 C ATOM 0 H ALA A 5 6.560 3.595 -1.573 1.00 45.23 H new ATOM 0 HA ALA A 5 8.416 5.816 -1.467 1.00 40.52 H new ATOM 0 HB1 ALA A 5 8.905 4.891 0.774 1.00 22.22 H new ATOM 0 HB2 ALA A 5 7.157 5.110 0.516 1.00 22.22 H new ATOM 0 HB3 ALA A 5 7.876 3.486 0.410 1.00 22.22 H new ATOM 66 N LEU A 6 9.412 2.774 -2.111 1.00 10.52 N ATOM 67 CA LEU A 6 10.551 1.976 -2.550 1.00 43.21 C ATOM 68 C LEU A 6 11.033 2.426 -3.926 1.00 30.42 C ATOM 69 O LEU A 6 12.235 2.497 -4.182 1.00 60.43 O ATOM 70 CB LEU A 6 10.176 0.494 -2.588 1.00 22.34 C ATOM 71 CG LEU A 6 11.343 -0.492 -2.666 1.00 54.14 C ATOM 72 CD1 LEU A 6 10.884 -1.892 -2.291 1.00 23.54 C ATOM 73 CD2 LEU A 6 11.954 -0.485 -4.060 1.00 12.31 C ATOM 0 H LEU A 6 8.518 2.284 -2.141 1.00 10.52 H new ATOM 0 HA LEU A 6 11.362 2.121 -1.836 1.00 43.21 H new ATOM 0 HB2 LEU A 6 9.592 0.265 -1.697 1.00 22.34 H new ATOM 0 HB3 LEU A 6 9.526 0.326 -3.447 1.00 22.34 H new ATOM 0 HG LEU A 6 12.107 -0.179 -1.954 1.00 54.14 H new ATOM 0 HD11 LEU A 6 11.727 -2.580 -2.352 1.00 23.54 H new ATOM 0 HD12 LEU A 6 10.493 -1.886 -1.273 1.00 23.54 H new ATOM 0 HD13 LEU A 6 10.102 -2.215 -2.978 1.00 23.54 H new ATOM 0 HD21 LEU A 6 12.783 -1.192 -4.098 1.00 12.31 H new ATOM 0 HD22 LEU A 6 11.198 -0.773 -4.790 1.00 12.31 H new ATOM 0 HD23 LEU A 6 12.320 0.515 -4.292 1.00 12.31 H new ATOM 85 N LYS A 7 10.087 2.730 -4.808 1.00 10.43 N ATOM 86 CA LYS A 7 10.413 3.177 -6.157 1.00 22.21 C ATOM 87 C LYS A 7 10.936 4.610 -6.144 1.00 61.33 C ATOM 88 O LYS A 7 11.817 4.967 -6.927 1.00 13.20 O ATOM 89 CB LYS A 7 9.182 3.080 -7.060 1.00 55.00 C ATOM 90 CG LYS A 7 8.825 1.657 -7.453 1.00 25.44 C ATOM 91 CD LYS A 7 9.789 1.107 -8.491 1.00 22.22 C ATOM 92 CE LYS A 7 10.452 -0.176 -8.012 1.00 52.12 C ATOM 93 NZ LYS A 7 10.886 -1.034 -9.149 1.00 54.25 N ATOM 0 H LYS A 7 9.087 2.675 -4.613 1.00 10.43 H new ATOM 0 HA LYS A 7 11.195 2.527 -6.549 1.00 22.21 H new ATOM 0 HB2 LYS A 7 8.331 3.531 -6.549 1.00 55.00 H new ATOM 0 HB3 LYS A 7 9.358 3.664 -7.963 1.00 55.00 H new ATOM 0 HG2 LYS A 7 8.839 1.020 -6.569 1.00 25.44 H new ATOM 0 HG3 LYS A 7 7.810 1.632 -7.848 1.00 25.44 H new ATOM 0 HD2 LYS A 7 9.254 0.916 -9.421 1.00 22.22 H new ATOM 0 HD3 LYS A 7 10.553 1.853 -8.711 1.00 22.22 H new ATOM 0 HE2 LYS A 7 11.315 0.070 -7.393 1.00 52.12 H new ATOM 0 HE3 LYS A 7 9.756 -0.731 -7.383 1.00 52.12 H new ATOM 0 HZ1 LYS A 7 11.333 -1.898 -8.781 1.00 54.25 H new ATOM 0 HZ2 LYS A 7 10.059 -1.290 -9.726 1.00 54.25 H new ATOM 0 HZ3 LYS A 7 11.569 -0.514 -9.735 1.00 54.25 H new ATOM 107 N LYS A 8 10.389 5.426 -5.250 1.00 44.31 N ATOM 108 CA LYS A 8 10.802 6.820 -5.133 1.00 20.21 C ATOM 109 C LYS A 8 12.091 6.940 -4.325 1.00 74.34 C ATOM 110 O LYS A 8 12.839 7.905 -4.473 1.00 12.42 O ATOM 111 CB LYS A 8 9.696 7.647 -4.474 1.00 11.01 C ATOM 112 CG LYS A 8 9.656 7.514 -2.961 1.00 74.54 C ATOM 113 CD LYS A 8 10.391 8.656 -2.281 1.00 64.30 C ATOM 114 CE LYS A 8 9.633 9.160 -1.063 1.00 23.35 C ATOM 115 NZ LYS A 8 10.413 10.179 -0.307 1.00 31.23 N ATOM 0 H LYS A 8 9.658 5.146 -4.595 1.00 44.31 H new ATOM 0 HA LYS A 8 10.986 7.204 -6.136 1.00 20.21 H new ATOM 0 HB2 LYS A 8 9.834 8.696 -4.735 1.00 11.01 H new ATOM 0 HB3 LYS A 8 8.733 7.341 -4.883 1.00 11.01 H new ATOM 0 HG2 LYS A 8 8.620 7.495 -2.624 1.00 74.54 H new ATOM 0 HG3 LYS A 8 10.104 6.565 -2.666 1.00 74.54 H new ATOM 0 HD2 LYS A 8 11.384 8.323 -1.980 1.00 64.30 H new ATOM 0 HD3 LYS A 8 10.529 9.473 -2.989 1.00 64.30 H new ATOM 0 HE2 LYS A 8 8.683 9.591 -1.379 1.00 23.35 H new ATOM 0 HE3 LYS A 8 9.400 8.321 -0.407 1.00 23.35 H new ATOM 0 HZ1 LYS A 8 9.862 10.498 0.516 1.00 31.23 H new ATOM 0 HZ2 LYS A 8 11.309 9.761 0.017 1.00 31.23 H new ATOM 0 HZ3 LYS A 8 10.614 10.991 -0.925 1.00 31.23 H new ATOM 129 N ALA A 9 12.344 5.952 -3.473 1.00 74.33 N ATOM 130 CA ALA A 9 13.543 5.945 -2.646 1.00 4.24 C ATOM 131 C ALA A 9 14.803 5.956 -3.505 1.00 1.12 C ATOM 132 O ALA A 9 15.879 6.338 -3.043 1.00 71.14 O ATOM 133 CB ALA A 9 13.542 4.735 -1.723 1.00 53.22 C ATOM 0 H ALA A 9 11.734 5.146 -3.338 1.00 74.33 H new ATOM 0 HA ALA A 9 13.540 6.851 -2.039 1.00 4.24 H new ATOM 0 HB1 ALA A 9 14.444 4.743 -1.111 1.00 53.22 H new ATOM 0 HB2 ALA A 9 12.665 4.771 -1.077 1.00 53.22 H new ATOM 0 HB3 ALA A 9 13.516 3.823 -2.319 1.00 53.22 H new ATOM 139 N LYS A 10 14.663 5.534 -4.757 1.00 3.11 N ATOM 140 CA LYS A 10 15.790 5.495 -5.682 1.00 54.51 C ATOM 141 C LYS A 10 16.501 6.844 -5.729 1.00 64.33 C ATOM 142 O LYS A 10 17.716 6.910 -5.920 1.00 70.01 O ATOM 143 CB LYS A 10 15.312 5.110 -7.084 1.00 33.32 C ATOM 144 CG LYS A 10 14.576 6.226 -7.804 1.00 41.34 C ATOM 145 CD LYS A 10 13.749 5.693 -8.962 1.00 32.21 C ATOM 146 CE LYS A 10 14.601 5.475 -10.203 1.00 4.15 C ATOM 147 NZ LYS A 10 14.056 6.199 -11.384 1.00 61.12 N ATOM 0 H LYS A 10 13.780 5.214 -5.155 1.00 3.11 H new ATOM 0 HA LYS A 10 16.495 4.744 -5.326 1.00 54.51 H new ATOM 0 HB2 LYS A 10 16.172 4.809 -7.682 1.00 33.32 H new ATOM 0 HB3 LYS A 10 14.656 4.243 -7.010 1.00 33.32 H new ATOM 0 HG2 LYS A 10 13.926 6.747 -7.101 1.00 41.34 H new ATOM 0 HG3 LYS A 10 15.295 6.957 -8.175 1.00 41.34 H new ATOM 0 HD2 LYS A 10 13.279 4.753 -8.672 1.00 32.21 H new ATOM 0 HD3 LYS A 10 12.946 6.394 -9.190 1.00 32.21 H new ATOM 0 HE2 LYS A 10 15.619 5.812 -10.008 1.00 4.15 H new ATOM 0 HE3 LYS A 10 14.655 4.409 -10.424 1.00 4.15 H new ATOM 0 HZ1 LYS A 10 14.665 6.025 -12.209 1.00 61.12 H new ATOM 0 HZ2 LYS A 10 13.094 5.859 -11.586 1.00 61.12 H new ATOM 0 HZ3 LYS A 10 14.028 7.219 -11.183 1.00 61.12 H new ATOM 161 N LYS A 11 15.738 7.917 -5.553 1.00 63.01 N ATOM 162 CA LYS A 11 16.296 9.264 -5.573 1.00 14.24 C ATOM 163 C LYS A 11 17.020 9.572 -4.266 1.00 51.40 C ATOM 164 O LYS A 11 18.008 10.305 -4.251 1.00 23.33 O ATOM 165 CB LYS A 11 15.188 10.293 -5.809 1.00 12.20 C ATOM 166 CG LYS A 11 14.293 10.512 -4.601 1.00 43.31 C ATOM 167 CD LYS A 11 14.772 11.682 -3.758 1.00 13.22 C ATOM 168 CE LYS A 11 14.542 11.431 -2.275 1.00 44.23 C ATOM 169 NZ LYS A 11 15.375 12.327 -1.426 1.00 11.32 N ATOM 0 H LYS A 11 14.731 7.880 -5.395 1.00 63.01 H new ATOM 0 HA LYS A 11 17.016 9.320 -6.389 1.00 14.24 H new ATOM 0 HB2 LYS A 11 15.641 11.243 -6.092 1.00 12.20 H new ATOM 0 HB3 LYS A 11 14.576 9.968 -6.650 1.00 12.20 H new ATOM 0 HG2 LYS A 11 13.271 10.695 -4.933 1.00 43.31 H new ATOM 0 HG3 LYS A 11 14.273 9.608 -3.993 1.00 43.31 H new ATOM 0 HD2 LYS A 11 15.833 11.852 -3.939 1.00 13.22 H new ATOM 0 HD3 LYS A 11 14.248 12.589 -4.060 1.00 13.22 H new ATOM 0 HE2 LYS A 11 13.489 11.584 -2.040 1.00 44.23 H new ATOM 0 HE3 LYS A 11 14.773 10.392 -2.042 1.00 44.23 H new ATOM 0 HZ1 LYS A 11 15.190 12.125 -0.423 1.00 11.32 H new ATOM 0 HZ2 LYS A 11 16.381 12.164 -1.632 1.00 11.32 H new ATOM 0 HZ3 LYS A 11 15.136 13.319 -1.630 1.00 11.32 H new ATOM 183 N GLY A 12 16.522 9.007 -3.171 1.00 34.05 N ATOM 184 CA GLY A 12 17.135 9.233 -1.875 1.00 32.43 C ATOM 185 C GLY A 12 18.203 8.206 -1.552 1.00 52.41 C ATOM 186 O GLY A 12 18.617 8.073 -0.400 1.00 42.42 O ATOM 0 H GLY A 12 15.705 8.397 -3.158 1.00 34.05 H new ATOM 0 HA2 GLY A 12 17.575 10.230 -1.854 1.00 32.43 H new ATOM 0 HA3 GLY A 12 16.366 9.208 -1.103 1.00 32.43 H new ATOM 190 N ILE A 13 18.648 7.478 -2.570 1.00 41.24 N ATOM 191 CA ILE A 13 19.674 6.459 -2.389 1.00 33.52 C ATOM 192 C ILE A 13 20.898 7.030 -1.683 1.00 4.32 C ATOM 193 O ILE A 13 21.470 6.396 -0.797 1.00 14.23 O ATOM 194 CB ILE A 13 20.108 5.851 -3.736 1.00 4.14 C ATOM 195 CG1 ILE A 13 21.251 4.855 -3.526 1.00 1.52 C ATOM 196 CG2 ILE A 13 20.526 6.950 -4.702 1.00 23.52 C ATOM 197 CD1 ILE A 13 22.622 5.450 -3.764 1.00 74.41 C ATOM 0 H ILE A 13 18.314 7.575 -3.529 1.00 41.24 H new ATOM 0 HA ILE A 13 19.235 5.676 -1.771 1.00 33.52 H new ATOM 0 HB ILE A 13 19.261 5.317 -4.168 1.00 4.14 H new ATOM 0 HG12 ILE A 13 21.203 4.469 -2.508 1.00 1.52 H new ATOM 0 HG13 ILE A 13 21.111 4.007 -4.196 1.00 1.52 H new ATOM 0 HG21 ILE A 13 20.830 6.505 -5.650 1.00 23.52 H new ATOM 0 HG22 ILE A 13 19.687 7.625 -4.871 1.00 23.52 H new ATOM 0 HG23 ILE A 13 21.361 7.508 -4.279 1.00 23.52 H new ATOM 0 HD11 ILE A 13 23.383 4.688 -3.597 1.00 74.41 H new ATOM 0 HD12 ILE A 13 22.689 5.811 -4.790 1.00 74.41 H new ATOM 0 HD13 ILE A 13 22.783 6.280 -3.076 1.00 74.41 H new ATOM 209 N GLY A 14 21.296 8.235 -2.081 1.00 60.02 N ATOM 210 CA GLY A 14 22.450 8.873 -1.475 1.00 53.41 C ATOM 211 C GLY A 14 22.327 8.982 0.032 1.00 63.02 C ATOM 212 O GLY A 14 23.327 9.131 0.733 1.00 23.44 O ATOM 0 H GLY A 14 20.840 8.780 -2.812 1.00 60.02 H new ATOM 0 HA2 GLY A 14 23.347 8.306 -1.723 1.00 53.41 H new ATOM 0 HA3 GLY A 14 22.575 9.869 -1.899 1.00 53.41 H new ATOM 216 N ALA A 15 21.098 8.909 0.531 1.00 53.32 N ATOM 217 CA ALA A 15 20.848 9.000 1.964 1.00 3.10 C ATOM 218 C ALA A 15 21.104 7.663 2.652 1.00 43.25 C ATOM 219 O ALA A 15 21.338 7.609 3.859 1.00 13.31 O ATOM 220 CB ALA A 15 19.423 9.465 2.223 1.00 32.33 C ATOM 0 H ALA A 15 20.259 8.787 -0.036 1.00 53.32 H new ATOM 0 HA ALA A 15 21.539 9.732 2.382 1.00 3.10 H new ATOM 0 HB1 ALA A 15 19.251 9.528 3.297 1.00 32.33 H new ATOM 0 HB2 ALA A 15 19.273 10.446 1.773 1.00 32.33 H new ATOM 0 HB3 ALA A 15 18.723 8.754 1.784 1.00 32.33 H new ATOM 226 N VAL A 16 21.058 6.585 1.875 1.00 3.21 N ATOM 227 CA VAL A 16 21.286 5.248 2.409 1.00 33.15 C ATOM 228 C VAL A 16 22.730 5.078 2.868 1.00 35.42 C ATOM 229 O VAL A 16 23.035 4.207 3.684 1.00 32.23 O ATOM 230 CB VAL A 16 20.959 4.163 1.366 1.00 52.42 C ATOM 231 CG1 VAL A 16 21.042 2.779 1.990 1.00 24.21 C ATOM 232 CG2 VAL A 16 19.583 4.403 0.762 1.00 23.10 C ATOM 0 H VAL A 16 20.865 6.612 0.874 1.00 3.21 H new ATOM 0 HA VAL A 16 20.620 5.131 3.264 1.00 33.15 H new ATOM 0 HB VAL A 16 21.697 4.219 0.566 1.00 52.42 H new ATOM 0 HG11 VAL A 16 20.808 2.026 1.238 1.00 24.21 H new ATOM 0 HG12 VAL A 16 22.050 2.611 2.370 1.00 24.21 H new ATOM 0 HG13 VAL A 16 20.328 2.706 2.810 1.00 24.21 H new ATOM 0 HG21 VAL A 16 19.368 3.627 0.027 1.00 23.10 H new ATOM 0 HG22 VAL A 16 18.830 4.375 1.550 1.00 23.10 H new ATOM 0 HG23 VAL A 16 19.564 5.378 0.276 1.00 23.10 H new ATOM 242 N LEU A 17 23.615 5.915 2.339 1.00 20.33 N ATOM 243 CA LEU A 17 25.029 5.858 2.695 1.00 72.13 C ATOM 244 C LEU A 17 25.418 7.043 3.572 1.00 14.42 C ATOM 245 O LEU A 17 26.434 7.010 4.266 1.00 64.53 O ATOM 246 CB LEU A 17 25.892 5.839 1.432 1.00 71.31 C ATOM 247 CG LEU A 17 26.707 4.567 1.195 1.00 32.43 C ATOM 248 CD1 LEU A 17 27.570 4.252 2.408 1.00 54.15 C ATOM 249 CD2 LEU A 17 25.788 3.397 0.874 1.00 21.22 C ATOM 0 H LEU A 17 23.379 6.641 1.662 1.00 20.33 H new ATOM 0 HA LEU A 17 25.200 4.941 3.259 1.00 72.13 H new ATOM 0 HB2 LEU A 17 25.243 5.997 0.570 1.00 71.31 H new ATOM 0 HB3 LEU A 17 26.579 6.684 1.473 1.00 71.31 H new ATOM 0 HG LEU A 17 27.363 4.733 0.341 1.00 32.43 H new ATOM 0 HD11 LEU A 17 28.143 3.344 2.221 1.00 54.15 H new ATOM 0 HD12 LEU A 17 28.254 5.080 2.593 1.00 54.15 H new ATOM 0 HD13 LEU A 17 26.933 4.106 3.280 1.00 54.15 H new ATOM 0 HD21 LEU A 17 26.385 2.500 0.708 1.00 21.22 H new ATOM 0 HD22 LEU A 17 25.106 3.230 1.708 1.00 21.22 H new ATOM 0 HD23 LEU A 17 25.213 3.622 -0.025 1.00 21.22 H new ATOM 261 N LYS A 18 24.601 8.091 3.539 1.00 74.32 N ATOM 262 CA LYS A 18 24.856 9.286 4.333 1.00 12.42 C ATOM 263 C LYS A 18 24.624 9.014 5.816 1.00 2.11 C ATOM 264 O LYS A 18 25.348 9.524 6.672 1.00 61.24 O ATOM 265 CB LYS A 18 23.957 10.434 3.868 1.00 11.21 C ATOM 266 CG LYS A 18 23.904 11.599 4.842 1.00 63.41 C ATOM 267 CD LYS A 18 23.453 12.878 4.158 1.00 71.05 C ATOM 268 CE LYS A 18 22.050 12.739 3.585 1.00 5.13 C ATOM 269 NZ LYS A 18 21.094 13.684 4.225 1.00 2.42 N ATOM 0 H LYS A 18 23.756 8.136 2.970 1.00 74.32 H new ATOM 0 HA LYS A 18 25.899 9.569 4.192 1.00 12.42 H new ATOM 0 HB2 LYS A 18 24.312 10.794 2.903 1.00 11.21 H new ATOM 0 HB3 LYS A 18 22.947 10.054 3.714 1.00 11.21 H new ATOM 0 HG2 LYS A 18 23.221 11.361 5.658 1.00 63.41 H new ATOM 0 HG3 LYS A 18 24.889 11.750 5.284 1.00 63.41 H new ATOM 0 HD2 LYS A 18 23.476 13.701 4.872 1.00 71.05 H new ATOM 0 HD3 LYS A 18 24.150 13.130 3.359 1.00 71.05 H new ATOM 0 HE2 LYS A 18 22.077 12.921 2.511 1.00 5.13 H new ATOM 0 HE3 LYS A 18 21.700 11.717 3.726 1.00 5.13 H new ATOM 0 HZ1 LYS A 18 20.150 13.558 3.808 1.00 2.42 H new ATOM 0 HZ2 LYS A 18 21.049 13.494 5.246 1.00 2.42 H new ATOM 0 HZ3 LYS A 18 21.414 14.661 4.069 1.00 2.42 H new ATOM 283 N VAL A 19 23.611 8.206 6.114 1.00 43.33 N ATOM 284 CA VAL A 19 23.286 7.864 7.493 1.00 2.23 C ATOM 285 C VAL A 19 23.966 6.565 7.912 1.00 13.31 C ATOM 286 O VAL A 19 24.310 6.381 9.080 1.00 23.42 O ATOM 287 CB VAL A 19 21.766 7.723 7.693 1.00 34.20 C ATOM 288 CG1 VAL A 19 21.093 9.087 7.661 1.00 65.12 C ATOM 289 CG2 VAL A 19 21.173 6.802 6.637 1.00 42.34 C ATOM 0 H VAL A 19 23.001 7.776 5.418 1.00 43.33 H new ATOM 0 HA VAL A 19 23.652 8.680 8.116 1.00 2.23 H new ATOM 0 HB VAL A 19 21.586 7.279 8.672 1.00 34.20 H new ATOM 0 HG11 VAL A 19 20.019 8.966 7.804 1.00 65.12 H new ATOM 0 HG12 VAL A 19 21.497 9.711 8.458 1.00 65.12 H new ATOM 0 HG13 VAL A 19 21.280 9.562 6.698 1.00 65.12 H new ATOM 0 HG21 VAL A 19 20.098 6.714 6.793 1.00 42.34 H new ATOM 0 HG22 VAL A 19 21.363 7.215 5.646 1.00 42.34 H new ATOM 0 HG23 VAL A 19 21.633 5.817 6.714 1.00 42.34 H new ATOM 299 N LEU A 20 24.156 5.668 6.952 1.00 64.43 N ATOM 300 CA LEU A 20 24.796 4.384 7.220 1.00 40.20 C ATOM 301 C LEU A 20 26.148 4.581 7.899 1.00 72.13 C ATOM 302 O LEU A 20 26.650 3.686 8.580 1.00 75.23 O ATOM 303 CB LEU A 20 24.975 3.599 5.919 1.00 0.52 C ATOM 304 CG LEU A 20 24.035 2.411 5.718 1.00 72.42 C ATOM 305 CD1 LEU A 20 24.329 1.715 4.398 1.00 50.13 C ATOM 306 CD2 LEU A 20 24.156 1.432 6.877 1.00 42.21 C ATOM 0 H LEU A 20 23.876 5.805 5.981 1.00 64.43 H new ATOM 0 HA LEU A 20 24.151 3.818 7.892 1.00 40.20 H new ATOM 0 HB2 LEU A 20 24.844 4.286 5.083 1.00 0.52 H new ATOM 0 HB3 LEU A 20 26.002 3.236 5.876 1.00 0.52 H new ATOM 0 HG LEU A 20 23.011 2.784 5.689 1.00 72.42 H new ATOM 0 HD11 LEU A 20 23.650 0.872 4.272 1.00 50.13 H new ATOM 0 HD12 LEU A 20 24.190 2.418 3.577 1.00 50.13 H new ATOM 0 HD13 LEU A 20 25.358 1.355 4.398 1.00 50.13 H new ATOM 0 HD21 LEU A 20 23.479 0.593 6.716 1.00 42.21 H new ATOM 0 HD22 LEU A 20 25.181 1.065 6.938 1.00 42.21 H new ATOM 0 HD23 LEU A 20 23.895 1.936 7.808 1.00 42.21 H new ATOM 318 N THR A 21 26.733 5.760 7.710 1.00 20.33 N ATOM 319 CA THR A 21 28.026 6.075 8.305 1.00 72.13 C ATOM 320 C THR A 21 27.900 6.299 9.807 1.00 22.03 C ATOM 321 O THR A 21 28.835 6.039 10.565 1.00 4.12 O ATOM 322 CB THR A 21 28.650 7.327 7.661 1.00 52.42 C ATOM 323 OG1 THR A 21 28.326 7.375 6.267 1.00 71.42 O ATOM 324 CG2 THR A 21 30.161 7.330 7.836 1.00 51.11 C ATOM 0 H THR A 21 26.332 6.512 7.150 1.00 20.33 H new ATOM 0 HA THR A 21 28.675 5.219 8.122 1.00 72.13 H new ATOM 0 HB THR A 21 28.241 8.206 8.159 1.00 52.42 H new ATOM 0 HG1 THR A 21 28.725 8.175 5.866 1.00 71.42 H new ATOM 0 HG21 THR A 21 30.579 8.224 7.373 1.00 51.11 H new ATOM 0 HG22 THR A 21 30.404 7.324 8.898 1.00 51.11 H new ATOM 0 HG23 THR A 21 30.584 6.444 7.362 1.00 51.11 H new ATOM 332 N THR A 22 26.738 6.783 10.234 1.00 75.32 N ATOM 333 CA THR A 22 26.490 7.042 11.646 1.00 13.23 C ATOM 334 C THR A 22 26.703 5.785 12.482 1.00 54.11 C ATOM 335 O THR A 22 26.987 5.863 13.676 1.00 24.42 O ATOM 336 CB THR A 22 25.059 7.563 11.879 1.00 10.41 C ATOM 337 OG1 THR A 22 24.731 8.550 10.895 1.00 51.22 O ATOM 338 CG2 THR A 22 24.921 8.162 13.271 1.00 40.43 C ATOM 0 H THR A 22 25.953 7.004 9.621 1.00 75.32 H new ATOM 0 HA THR A 22 27.202 7.806 11.956 1.00 13.23 H new ATOM 0 HB THR A 22 24.371 6.722 11.793 1.00 10.41 H new ATOM 0 HG1 THR A 22 24.388 8.108 10.090 1.00 51.22 H new ATOM 0 HG21 THR A 22 23.902 8.523 13.412 1.00 40.43 H new ATOM 0 HG22 THR A 22 25.143 7.400 14.018 1.00 40.43 H new ATOM 0 HG23 THR A 22 25.619 8.992 13.381 1.00 40.43 H new ATOM 346 N GLY A 23 26.563 4.626 11.845 1.00 1.03 N ATOM 347 CA GLY A 23 26.744 3.368 12.546 1.00 5.32 C ATOM 348 C GLY A 23 27.859 2.530 11.953 1.00 22.41 C ATOM 349 O GLY A 23 28.290 1.543 12.552 1.00 3.41 O ATOM 0 H GLY A 23 26.328 4.536 10.857 1.00 1.03 H new ATOM 0 HA2 GLY A 23 26.962 3.568 13.595 1.00 5.32 H new ATOM 0 HA3 GLY A 23 25.813 2.802 12.517 1.00 5.32 H new ATOM 353 N LEU A 24 28.327 2.920 10.772 1.00 34.44 N ATOM 354 CA LEU A 24 29.398 2.196 10.096 1.00 35.44 C ATOM 355 C LEU A 24 30.667 3.038 10.030 1.00 3.23 C ATOM 356 O LEU A 24 31.632 2.784 10.752 1.00 74.54 O ATOM 357 CB LEU A 24 28.960 1.800 8.685 1.00 64.21 C ATOM 358 CG LEU A 24 29.530 0.485 8.150 1.00 52.53 C ATOM 359 CD1 LEU A 24 31.047 0.481 8.250 1.00 43.13 C ATOM 360 CD2 LEU A 24 28.940 -0.697 8.904 1.00 64.51 C ATOM 0 H LEU A 24 27.982 3.734 10.263 1.00 34.44 H new ATOM 0 HA LEU A 24 29.613 1.294 10.670 1.00 35.44 H new ATOM 0 HB2 LEU A 24 27.872 1.735 8.669 1.00 64.21 H new ATOM 0 HB3 LEU A 24 29.242 2.600 8.001 1.00 64.21 H new ATOM 0 HG LEU A 24 29.256 0.393 7.099 1.00 52.53 H new ATOM 0 HD11 LEU A 24 31.435 -0.462 7.865 1.00 43.13 H new ATOM 0 HD12 LEU A 24 31.452 1.306 7.664 1.00 43.13 H new ATOM 0 HD13 LEU A 24 31.343 0.596 9.293 1.00 43.13 H new ATOM 0 HD21 LEU A 24 29.356 -1.624 8.510 1.00 64.51 H new ATOM 0 HD22 LEU A 24 29.183 -0.611 9.963 1.00 64.51 H new ATOM 0 HD23 LEU A 24 27.857 -0.704 8.780 1.00 64.51 H new TER 372 LEU A 24