USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=4 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+ -146:sc= 0.00634 (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+ -165:sc= -0.415 (180deg=-0.648) 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 66:sc= 0.438 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.056 0.030 0.137 1.00 32.23 N ATOM 2 CA GLY A 1 1.741 0.380 -1.093 1.00 54.23 C ATOM 3 C GLY A 1 0.899 0.106 -2.324 1.00 14.54 C ATOM 4 O GLY A 1 -0.307 0.358 -2.327 1.00 61.01 O ATOM 0 H1 GLY A 1 1.332 0.693 0.889 1.00 32.23 H new ATOM 0 H2 GLY A 1 0.028 0.083 -0.011 1.00 32.23 H new ATOM 0 H3 GLY A 1 1.316 -0.938 0.416 1.00 32.23 H new ATOM 0 HA2 GLY A 1 2.009 1.436 -1.068 1.00 54.23 H new ATOM 0 HA3 GLY A 1 2.671 -0.184 -1.160 1.00 54.23 H new ATOM 8 N ILE A 2 1.534 -0.408 -3.371 1.00 31.32 N ATOM 9 CA ILE A 2 0.835 -0.715 -4.612 1.00 71.45 C ATOM 10 C ILE A 2 -0.281 -1.728 -4.379 1.00 55.40 C ATOM 11 O ILE A 2 -1.244 -1.793 -5.142 1.00 14.50 O ATOM 12 CB ILE A 2 1.799 -1.268 -5.679 1.00 54.23 C ATOM 13 CG1 ILE A 2 2.813 -0.197 -6.085 1.00 1.30 C ATOM 14 CG2 ILE A 2 1.022 -1.756 -6.893 1.00 33.01 C ATOM 15 CD1 ILE A 2 3.888 -0.706 -7.020 1.00 53.31 C ATOM 0 H ILE A 2 2.531 -0.621 -3.385 1.00 31.32 H new ATOM 0 HA ILE A 2 0.405 0.220 -4.971 1.00 71.45 H new ATOM 0 HB ILE A 2 2.341 -2.113 -5.255 1.00 54.23 H new ATOM 0 HG12 ILE A 2 2.286 0.627 -6.565 1.00 1.30 H new ATOM 0 HG13 ILE A 2 3.284 0.205 -5.188 1.00 1.30 H new ATOM 0 HG21 ILE A 2 1.717 -2.144 -7.638 1.00 33.01 H new ATOM 0 HG22 ILE A 2 0.335 -2.547 -6.591 1.00 33.01 H new ATOM 0 HG23 ILE A 2 0.457 -0.928 -7.320 1.00 33.01 H new ATOM 0 HD11 ILE A 2 4.571 0.107 -7.266 1.00 53.31 H new ATOM 0 HD12 ILE A 2 4.441 -1.511 -6.535 1.00 53.31 H new ATOM 0 HD13 ILE A 2 3.427 -1.081 -7.934 1.00 53.31 H new ATOM 27 N GLY A 3 -0.146 -2.516 -3.317 1.00 2.11 N ATOM 28 CA GLY A 3 -1.151 -3.514 -3.000 1.00 40.43 C ATOM 29 C GLY A 3 -2.555 -2.943 -3.004 1.00 74.32 C ATOM 30 O GLY A 3 -3.523 -3.658 -3.266 1.00 14.25 O ATOM 0 H GLY A 3 0.642 -2.481 -2.670 1.00 2.11 H new ATOM 0 HA2 GLY A 3 -1.091 -4.328 -3.722 1.00 40.43 H new ATOM 0 HA3 GLY A 3 -0.938 -3.941 -2.020 1.00 40.43 H new ATOM 34 N LYS A 4 -2.669 -1.652 -2.712 1.00 64.02 N ATOM 35 CA LYS A 4 -3.965 -0.985 -2.682 1.00 43.43 C ATOM 36 C LYS A 4 -4.349 -0.481 -4.070 1.00 12.44 C ATOM 37 O LYS A 4 -5.525 -0.470 -4.433 1.00 75.12 O ATOM 38 CB LYS A 4 -3.937 0.183 -1.693 1.00 75.13 C ATOM 39 CG LYS A 4 -5.113 1.134 -1.842 1.00 64.32 C ATOM 40 CD LYS A 4 -4.668 2.495 -2.350 1.00 24.02 C ATOM 41 CE LYS A 4 -4.199 3.388 -1.212 1.00 11.45 C ATOM 42 NZ LYS A 4 -4.072 4.810 -1.638 1.00 34.40 N ATOM 0 H LYS A 4 -1.878 -1.046 -2.492 1.00 64.02 H new ATOM 0 HA LYS A 4 -4.712 -1.710 -2.358 1.00 43.43 H new ATOM 0 HB2 LYS A 4 -3.926 -0.212 -0.677 1.00 75.13 H new ATOM 0 HB3 LYS A 4 -3.010 0.741 -1.828 1.00 75.13 H new ATOM 0 HG2 LYS A 4 -5.842 0.708 -2.531 1.00 64.32 H new ATOM 0 HG3 LYS A 4 -5.613 1.249 -0.880 1.00 64.32 H new ATOM 0 HD2 LYS A 4 -3.861 2.369 -3.072 1.00 24.02 H new ATOM 0 HD3 LYS A 4 -5.493 2.976 -2.875 1.00 24.02 H new ATOM 0 HE2 LYS A 4 -4.903 3.319 -0.383 1.00 11.45 H new ATOM 0 HE3 LYS A 4 -3.237 3.032 -0.844 1.00 11.45 H new ATOM 0 HZ1 LYS A 4 -3.750 5.386 -0.834 1.00 34.40 H new ATOM 0 HZ2 LYS A 4 -3.381 4.880 -2.412 1.00 34.40 H new ATOM 0 HZ3 LYS A 4 -4.996 5.158 -1.965 1.00 34.40 H new ATOM 56 N PHE A 5 -3.350 -0.065 -4.841 1.00 53.30 N ATOM 57 CA PHE A 5 -3.584 0.440 -6.189 1.00 13.00 C ATOM 58 C PHE A 5 -4.106 -0.667 -7.101 1.00 44.52 C ATOM 59 O PHE A 5 -4.942 -0.426 -7.973 1.00 12.03 O ATOM 60 CB PHE A 5 -2.296 1.028 -6.767 1.00 45.21 C ATOM 61 CG PHE A 5 -2.482 1.679 -8.108 1.00 13.44 C ATOM 62 CD1 PHE A 5 -3.726 2.151 -8.496 1.00 61.34 C ATOM 63 CD2 PHE A 5 -1.414 1.820 -8.979 1.00 74.42 C ATOM 64 CE1 PHE A 5 -3.901 2.751 -9.729 1.00 72.22 C ATOM 65 CE2 PHE A 5 -1.584 2.419 -10.213 1.00 5.21 C ATOM 66 CZ PHE A 5 -2.829 2.884 -10.589 1.00 4.21 C ATOM 0 H PHE A 5 -2.371 -0.068 -4.556 1.00 53.30 H new ATOM 0 HA PHE A 5 -4.338 1.225 -6.131 1.00 13.00 H new ATOM 0 HB2 PHE A 5 -1.896 1.763 -6.068 1.00 45.21 H new ATOM 0 HB3 PHE A 5 -1.553 0.236 -6.857 1.00 45.21 H new ATOM 0 HD1 PHE A 5 -4.568 2.049 -7.828 1.00 61.34 H new ATOM 0 HD2 PHE A 5 -0.438 1.458 -8.691 1.00 74.42 H new ATOM 0 HE1 PHE A 5 -4.875 3.115 -10.019 1.00 72.22 H new ATOM 0 HE2 PHE A 5 -0.743 2.523 -10.883 1.00 5.21 H new ATOM 0 HZ PHE A 5 -2.964 3.351 -11.554 1.00 4.21 H new ATOM 76 N LEU A 6 -3.605 -1.880 -6.895 1.00 11.40 N ATOM 77 CA LEU A 6 -4.019 -3.025 -7.698 1.00 41.25 C ATOM 78 C LEU A 6 -5.342 -3.593 -7.196 1.00 54.31 C ATOM 79 O LEU A 6 -6.178 -4.038 -7.983 1.00 14.41 O ATOM 80 CB LEU A 6 -2.941 -4.110 -7.669 1.00 11.14 C ATOM 81 CG LEU A 6 -2.912 -5.060 -8.866 1.00 60.03 C ATOM 82 CD1 LEU A 6 -4.184 -5.891 -8.919 1.00 74.24 C ATOM 83 CD2 LEU A 6 -2.727 -4.281 -10.161 1.00 30.25 C ATOM 0 H LEU A 6 -2.912 -2.096 -6.179 1.00 11.40 H new ATOM 0 HA LEU A 6 -4.157 -2.686 -8.725 1.00 41.25 H new ATOM 0 HB2 LEU A 6 -1.968 -3.625 -7.592 1.00 11.14 H new ATOM 0 HB3 LEU A 6 -3.074 -4.702 -6.764 1.00 11.14 H new ATOM 0 HG LEU A 6 -2.065 -5.736 -8.748 1.00 60.03 H new ATOM 0 HD11 LEU A 6 -4.145 -6.561 -9.778 1.00 74.24 H new ATOM 0 HD12 LEU A 6 -4.274 -6.477 -8.005 1.00 74.24 H new ATOM 0 HD13 LEU A 6 -5.046 -5.231 -9.013 1.00 74.24 H new ATOM 0 HD21 LEU A 6 -2.709 -4.973 -11.003 1.00 30.25 H new ATOM 0 HD22 LEU A 6 -3.553 -3.580 -10.285 1.00 30.25 H new ATOM 0 HD23 LEU A 6 -1.787 -3.731 -10.123 1.00 30.25 H new ATOM 95 N LYS A 7 -5.528 -3.572 -5.880 1.00 64.45 N ATOM 96 CA LYS A 7 -6.751 -4.082 -5.272 1.00 4.34 C ATOM 97 C LYS A 7 -7.905 -3.105 -5.472 1.00 34.35 C ATOM 98 O LYS A 7 -9.048 -3.513 -5.682 1.00 63.23 O ATOM 99 CB LYS A 7 -6.534 -4.333 -3.778 1.00 35.44 C ATOM 100 CG LYS A 7 -6.127 -5.760 -3.454 1.00 23.21 C ATOM 101 CD LYS A 7 -4.905 -6.186 -4.251 1.00 52.42 C ATOM 102 CE LYS A 7 -3.952 -7.019 -3.408 1.00 42.34 C ATOM 103 NZ LYS A 7 -2.887 -7.650 -4.236 1.00 2.10 N ATOM 0 H LYS A 7 -4.847 -3.207 -5.214 1.00 64.45 H new ATOM 0 HA LYS A 7 -7.006 -5.023 -5.759 1.00 4.34 H new ATOM 0 HB2 LYS A 7 -5.765 -3.653 -3.412 1.00 35.44 H new ATOM 0 HB3 LYS A 7 -7.452 -4.095 -3.241 1.00 35.44 H new ATOM 0 HG2 LYS A 7 -5.915 -5.846 -2.388 1.00 23.21 H new ATOM 0 HG3 LYS A 7 -6.956 -6.434 -3.670 1.00 23.21 H new ATOM 0 HD2 LYS A 7 -5.220 -6.761 -5.122 1.00 52.42 H new ATOM 0 HD3 LYS A 7 -4.386 -5.303 -4.623 1.00 52.42 H new ATOM 0 HE2 LYS A 7 -3.494 -6.388 -2.647 1.00 42.34 H new ATOM 0 HE3 LYS A 7 -4.512 -7.794 -2.885 1.00 42.34 H new ATOM 0 HZ1 LYS A 7 -2.258 -8.209 -3.625 1.00 2.10 H new ATOM 0 HZ2 LYS A 7 -3.323 -8.272 -4.946 1.00 2.10 H new ATOM 0 HZ3 LYS A 7 -2.336 -6.910 -4.716 1.00 2.10 H new ATOM 117 N LYS A 8 -7.600 -1.814 -5.406 1.00 13.25 N ATOM 118 CA LYS A 8 -8.611 -0.778 -5.582 1.00 34.20 C ATOM 119 C LYS A 8 -8.882 -0.529 -7.062 1.00 40.43 C ATOM 120 O LYS A 8 -9.944 -0.029 -7.433 1.00 63.01 O ATOM 121 CB LYS A 8 -8.164 0.521 -4.908 1.00 64.23 C ATOM 122 CG LYS A 8 -9.164 1.655 -5.049 1.00 1.10 C ATOM 123 CD LYS A 8 -10.519 1.278 -4.475 1.00 32.20 C ATOM 124 CE LYS A 8 -11.615 1.374 -5.525 1.00 35.40 C ATOM 125 NZ LYS A 8 -12.586 2.460 -5.216 1.00 43.34 N ATOM 0 H LYS A 8 -6.660 -1.459 -5.232 1.00 13.25 H new ATOM 0 HA LYS A 8 -9.533 -1.123 -5.115 1.00 34.20 H new ATOM 0 HB2 LYS A 8 -7.991 0.330 -3.849 1.00 64.23 H new ATOM 0 HB3 LYS A 8 -7.211 0.833 -5.335 1.00 64.23 H new ATOM 0 HG2 LYS A 8 -8.785 2.541 -4.539 1.00 1.10 H new ATOM 0 HG3 LYS A 8 -9.274 1.916 -6.102 1.00 1.10 H new ATOM 0 HD2 LYS A 8 -10.479 0.262 -4.081 1.00 32.20 H new ATOM 0 HD3 LYS A 8 -10.757 1.935 -3.638 1.00 32.20 H new ATOM 0 HE2 LYS A 8 -11.167 1.555 -6.502 1.00 35.40 H new ATOM 0 HE3 LYS A 8 -12.142 0.422 -5.587 1.00 35.40 H new ATOM 0 HZ1 LYS A 8 -13.441 2.336 -5.795 1.00 43.34 H new ATOM 0 HZ2 LYS A 8 -12.841 2.421 -4.209 1.00 43.34 H new ATOM 0 HZ3 LYS A 8 -12.155 3.382 -5.428 1.00 43.34 H new ATOM 139 N ALA A 9 -7.915 -0.881 -7.903 1.00 53.15 N ATOM 140 CA ALA A 9 -8.051 -0.698 -9.343 1.00 73.11 C ATOM 141 C ALA A 9 -9.267 -1.446 -9.879 1.00 70.41 C ATOM 142 O ALA A 9 -9.739 -1.175 -10.983 1.00 73.03 O ATOM 143 CB ALA A 9 -6.789 -1.160 -10.055 1.00 44.04 C ATOM 0 H ALA A 9 -7.029 -1.294 -7.612 1.00 53.15 H new ATOM 0 HA ALA A 9 -8.196 0.365 -9.537 1.00 73.11 H new ATOM 0 HB1 ALA A 9 -6.905 -1.018 -11.129 1.00 44.04 H new ATOM 0 HB2 ALA A 9 -5.938 -0.578 -9.701 1.00 44.04 H new ATOM 0 HB3 ALA A 9 -6.619 -2.216 -9.845 1.00 44.04 H new ATOM 149 N LYS A 10 -9.770 -2.391 -9.091 1.00 3.52 N ATOM 150 CA LYS A 10 -10.931 -3.179 -9.485 1.00 53.20 C ATOM 151 C LYS A 10 -12.056 -2.278 -9.984 1.00 52.34 C ATOM 152 O LYS A 10 -12.608 -2.496 -11.063 1.00 40.22 O ATOM 153 CB LYS A 10 -11.424 -4.023 -8.307 1.00 52.34 C ATOM 154 CG LYS A 10 -12.932 -4.207 -8.280 1.00 64.43 C ATOM 155 CD LYS A 10 -13.375 -4.999 -7.061 1.00 65.24 C ATOM 156 CE LYS A 10 -13.983 -6.336 -7.456 1.00 62.22 C ATOM 157 NZ LYS A 10 -12.980 -7.436 -7.413 1.00 62.14 N ATOM 0 H LYS A 10 -9.391 -2.629 -8.175 1.00 3.52 H new ATOM 0 HA LYS A 10 -10.631 -3.840 -10.298 1.00 53.20 H new ATOM 0 HB2 LYS A 10 -10.947 -5.002 -8.348 1.00 52.34 H new ATOM 0 HB3 LYS A 10 -11.107 -3.553 -7.376 1.00 52.34 H new ATOM 0 HG2 LYS A 10 -13.419 -3.232 -8.278 1.00 64.43 H new ATOM 0 HG3 LYS A 10 -13.253 -4.721 -9.186 1.00 64.43 H new ATOM 0 HD2 LYS A 10 -12.521 -5.166 -6.404 1.00 65.24 H new ATOM 0 HD3 LYS A 10 -14.104 -4.420 -6.495 1.00 65.24 H new ATOM 0 HE2 LYS A 10 -14.809 -6.572 -6.785 1.00 62.22 H new ATOM 0 HE3 LYS A 10 -14.399 -6.263 -8.461 1.00 62.22 H new ATOM 0 HZ1 LYS A 10 -13.434 -8.330 -7.689 1.00 62.14 H new ATOM 0 HZ2 LYS A 10 -12.204 -7.224 -8.072 1.00 62.14 H new ATOM 0 HZ3 LYS A 10 -12.601 -7.523 -6.448 1.00 62.14 H new ATOM 171 N LYS A 11 -12.391 -1.264 -9.194 1.00 1.41 N ATOM 172 CA LYS A 11 -13.448 -0.327 -9.556 1.00 40.02 C ATOM 173 C LYS A 11 -12.917 1.102 -9.601 1.00 1.24 C ATOM 174 O LYS A 11 -12.488 1.583 -10.649 1.00 1.14 O ATOM 175 CB LYS A 11 -14.605 -0.422 -8.559 1.00 53.44 C ATOM 176 CG LYS A 11 -15.668 -1.433 -8.955 1.00 5.42 C ATOM 177 CD LYS A 11 -16.854 -1.394 -8.007 1.00 35.02 C ATOM 178 CE LYS A 11 -16.448 -1.766 -6.589 1.00 60.53 C ATOM 179 NZ LYS A 11 -17.540 -2.477 -5.868 1.00 23.31 N ATOM 0 H LYS A 11 -11.945 -1.070 -8.297 1.00 1.41 H new ATOM 0 HA LYS A 11 -13.810 -0.592 -10.549 1.00 40.02 H new ATOM 0 HB2 LYS A 11 -14.208 -0.689 -7.579 1.00 53.44 H new ATOM 0 HB3 LYS A 11 -15.068 0.559 -8.458 1.00 53.44 H new ATOM 0 HG2 LYS A 11 -16.006 -1.228 -9.971 1.00 5.42 H new ATOM 0 HG3 LYS A 11 -15.236 -2.434 -8.958 1.00 5.42 H new ATOM 0 HD2 LYS A 11 -17.291 -0.396 -8.011 1.00 35.02 H new ATOM 0 HD3 LYS A 11 -17.624 -2.081 -8.358 1.00 35.02 H new ATOM 0 HE2 LYS A 11 -15.561 -2.399 -6.619 1.00 60.53 H new ATOM 0 HE3 LYS A 11 -16.178 -0.864 -6.040 1.00 60.53 H new ATOM 0 HZ1 LYS A 11 -17.224 -2.713 -4.906 1.00 23.31 H new ATOM 0 HZ2 LYS A 11 -18.379 -1.864 -5.817 1.00 23.31 H new ATOM 0 HZ3 LYS A 11 -17.781 -3.351 -6.378 1.00 23.31 H new ATOM 193 N GLY A 12 -12.948 1.776 -8.455 1.00 3.32 N ATOM 194 CA GLY A 12 -12.465 3.143 -8.385 1.00 53.22 C ATOM 195 C GLY A 12 -10.956 3.231 -8.489 1.00 5.23 C ATOM 196 O GLY A 12 -10.264 3.359 -7.478 1.00 20.32 O ATOM 0 H GLY A 12 -13.299 1.400 -7.574 1.00 3.32 H new ATOM 0 HA2 GLY A 12 -12.916 3.726 -9.188 1.00 53.22 H new ATOM 0 HA3 GLY A 12 -12.788 3.591 -7.446 1.00 53.22 H new ATOM 200 N ILE A 13 -10.443 3.161 -9.713 1.00 0.45 N ATOM 201 CA ILE A 13 -9.006 3.234 -9.943 1.00 64.54 C ATOM 202 C ILE A 13 -8.569 4.662 -10.250 1.00 50.01 C ATOM 203 O ILE A 13 -7.486 5.090 -9.853 1.00 52.22 O ATOM 204 CB ILE A 13 -8.575 2.317 -11.104 1.00 31.23 C ATOM 205 CG1 ILE A 13 -7.060 2.104 -11.079 1.00 51.03 C ATOM 206 CG2 ILE A 13 -9.011 2.908 -12.436 1.00 10.41 C ATOM 207 CD1 ILE A 13 -6.314 2.959 -12.079 1.00 43.03 C ATOM 0 H ILE A 13 -11.001 3.054 -10.560 1.00 0.45 H new ATOM 0 HA ILE A 13 -8.523 2.898 -9.025 1.00 64.54 H new ATOM 0 HB ILE A 13 -9.061 1.349 -10.983 1.00 31.23 H new ATOM 0 HG12 ILE A 13 -6.687 2.321 -10.078 1.00 51.03 H new ATOM 0 HG13 ILE A 13 -6.845 1.054 -11.279 1.00 51.03 H new ATOM 0 HG21 ILE A 13 -8.699 2.249 -13.246 1.00 10.41 H new ATOM 0 HG22 ILE A 13 -10.096 3.012 -12.450 1.00 10.41 H new ATOM 0 HG23 ILE A 13 -8.551 3.887 -12.568 1.00 10.41 H new ATOM 0 HD11 ILE A 13 -5.246 2.756 -12.006 1.00 43.03 H new ATOM 0 HD12 ILE A 13 -6.659 2.726 -13.086 1.00 43.03 H new ATOM 0 HD13 ILE A 13 -6.499 4.012 -11.867 1.00 43.03 H new ATOM 219 N GLY A 14 -9.421 5.397 -10.959 1.00 34.53 N ATOM 220 CA GLY A 14 -9.107 6.770 -11.305 1.00 42.14 C ATOM 221 C GLY A 14 -8.685 7.590 -10.102 1.00 70.30 C ATOM 222 O GLY A 14 -8.034 8.624 -10.245 1.00 1.24 O ATOM 0 H GLY A 14 -10.323 5.065 -11.300 1.00 34.53 H new ATOM 0 HA2 GLY A 14 -8.308 6.781 -12.046 1.00 42.14 H new ATOM 0 HA3 GLY A 14 -9.978 7.233 -11.769 1.00 42.14 H new ATOM 226 N ALA A 15 -9.058 7.128 -8.913 1.00 73.31 N ATOM 227 CA ALA A 15 -8.714 7.825 -7.680 1.00 52.02 C ATOM 228 C ALA A 15 -7.309 7.457 -7.215 1.00 35.21 C ATOM 229 O ALA A 15 -6.515 8.327 -6.858 1.00 30.35 O ATOM 230 CB ALA A 15 -9.732 7.510 -6.594 1.00 22.41 C ATOM 0 H ALA A 15 -9.599 6.274 -8.778 1.00 73.31 H new ATOM 0 HA ALA A 15 -8.733 8.896 -7.880 1.00 52.02 H new ATOM 0 HB1 ALA A 15 -9.463 8.037 -5.679 1.00 22.41 H new ATOM 0 HB2 ALA A 15 -10.722 7.830 -6.919 1.00 22.41 H new ATOM 0 HB3 ALA A 15 -9.742 6.437 -6.405 1.00 22.41 H new ATOM 236 N VAL A 16 -7.009 6.162 -7.221 1.00 74.11 N ATOM 237 CA VAL A 16 -5.700 5.679 -6.800 1.00 21.41 C ATOM 238 C VAL A 16 -4.615 6.104 -7.783 1.00 21.12 C ATOM 239 O VAL A 16 -3.606 6.694 -7.394 1.00 21.22 O ATOM 240 CB VAL A 16 -5.684 4.144 -6.667 1.00 50.12 C ATOM 241 CG1 VAL A 16 -4.552 3.699 -5.754 1.00 62.33 C ATOM 242 CG2 VAL A 16 -7.024 3.640 -6.153 1.00 11.41 C ATOM 0 H VAL A 16 -7.655 5.429 -7.513 1.00 74.11 H new ATOM 0 HA VAL A 16 -5.497 6.123 -5.825 1.00 21.41 H new ATOM 0 HB VAL A 16 -5.514 3.713 -7.654 1.00 50.12 H new ATOM 0 HG11 VAL A 16 -4.557 2.612 -5.672 1.00 62.33 H new ATOM 0 HG12 VAL A 16 -3.599 4.028 -6.169 1.00 62.33 H new ATOM 0 HG13 VAL A 16 -4.688 4.138 -4.766 1.00 62.33 H new ATOM 0 HG21 VAL A 16 -6.995 2.554 -6.065 1.00 11.41 H new ATOM 0 HG22 VAL A 16 -7.227 4.078 -5.176 1.00 11.41 H new ATOM 0 HG23 VAL A 16 -7.812 3.927 -6.849 1.00 11.41 H new ATOM 252 N LEU A 17 -4.829 5.802 -9.059 1.00 23.55 N ATOM 253 CA LEU A 17 -3.869 6.153 -10.099 1.00 41.14 C ATOM 254 C LEU A 17 -3.652 7.662 -10.153 1.00 71.01 C ATOM 255 O LEU A 17 -2.571 8.133 -10.509 1.00 35.24 O ATOM 256 CB LEU A 17 -4.353 5.647 -11.459 1.00 54.33 C ATOM 257 CG LEU A 17 -3.458 5.975 -12.655 1.00 74.00 C ATOM 258 CD1 LEU A 17 -1.994 5.783 -12.294 1.00 23.11 C ATOM 259 CD2 LEU A 17 -3.832 5.113 -13.853 1.00 2.54 C ATOM 0 H LEU A 17 -5.659 5.315 -9.398 1.00 23.55 H new ATOM 0 HA LEU A 17 -2.919 5.676 -9.858 1.00 41.14 H new ATOM 0 HB2 LEU A 17 -4.467 4.564 -11.402 1.00 54.33 H new ATOM 0 HB3 LEU A 17 -5.343 6.062 -11.647 1.00 54.33 H new ATOM 0 HG LEU A 17 -3.610 7.020 -12.923 1.00 74.00 H new ATOM 0 HD11 LEU A 17 -1.372 6.021 -13.157 1.00 23.11 H new ATOM 0 HD12 LEU A 17 -1.734 6.443 -11.466 1.00 23.11 H new ATOM 0 HD13 LEU A 17 -1.825 4.747 -11.999 1.00 23.11 H new ATOM 0 HD21 LEU A 17 -3.185 5.360 -14.695 1.00 2.54 H new ATOM 0 HD22 LEU A 17 -3.709 4.061 -13.597 1.00 2.54 H new ATOM 0 HD23 LEU A 17 -4.870 5.301 -14.126 1.00 2.54 H new ATOM 271 N LYS A 18 -4.686 8.416 -9.796 1.00 10.13 N ATOM 272 CA LYS A 18 -4.609 9.872 -9.799 1.00 52.12 C ATOM 273 C LYS A 18 -3.636 10.368 -8.735 1.00 5.11 C ATOM 274 O LYS A 18 -2.789 11.221 -9.003 1.00 14.35 O ATOM 275 CB LYS A 18 -5.994 10.477 -9.560 1.00 14.11 C ATOM 276 CG LYS A 18 -5.958 11.945 -9.173 1.00 12.32 C ATOM 277 CD LYS A 18 -7.276 12.636 -9.482 1.00 1.14 C ATOM 278 CE LYS A 18 -8.427 12.012 -8.708 1.00 72.21 C ATOM 279 NZ LYS A 18 -9.726 12.671 -9.018 1.00 1.51 N ATOM 0 H LYS A 18 -5.588 8.042 -9.501 1.00 10.13 H new ATOM 0 HA LYS A 18 -4.244 10.189 -10.776 1.00 52.12 H new ATOM 0 HB2 LYS A 18 -6.592 10.363 -10.464 1.00 14.11 H new ATOM 0 HB3 LYS A 18 -6.496 9.915 -8.773 1.00 14.11 H new ATOM 0 HG2 LYS A 18 -5.739 12.036 -8.109 1.00 12.32 H new ATOM 0 HG3 LYS A 18 -5.150 12.444 -9.709 1.00 12.32 H new ATOM 0 HD2 LYS A 18 -7.200 13.694 -9.233 1.00 1.14 H new ATOM 0 HD3 LYS A 18 -7.479 12.574 -10.551 1.00 1.14 H new ATOM 0 HE2 LYS A 18 -8.492 10.951 -8.947 1.00 72.21 H new ATOM 0 HE3 LYS A 18 -8.228 12.086 -7.639 1.00 72.21 H new ATOM 0 HZ1 LYS A 18 -10.485 12.217 -8.471 1.00 1.51 H new ATOM 0 HZ2 LYS A 18 -9.673 13.679 -8.766 1.00 1.51 H new ATOM 0 HZ3 LYS A 18 -9.929 12.578 -10.034 1.00 1.51 H new ATOM 293 N VAL A 19 -3.760 9.827 -7.527 1.00 61.01 N ATOM 294 CA VAL A 19 -2.889 10.213 -6.423 1.00 71.22 C ATOM 295 C VAL A 19 -1.536 9.518 -6.522 1.00 45.44 C ATOM 296 O VAL A 19 -0.510 10.074 -6.128 1.00 3.42 O ATOM 297 CB VAL A 19 -3.527 9.878 -5.062 1.00 20.03 C ATOM 298 CG1 VAL A 19 -4.779 10.712 -4.839 1.00 74.11 C ATOM 299 CG2 VAL A 19 -3.843 8.393 -4.973 1.00 23.53 C ATOM 0 H VAL A 19 -4.455 9.120 -7.288 1.00 61.01 H new ATOM 0 HA VAL A 19 -2.747 11.291 -6.494 1.00 71.22 H new ATOM 0 HB VAL A 19 -2.812 10.122 -4.276 1.00 20.03 H new ATOM 0 HG11 VAL A 19 -5.216 10.461 -3.872 1.00 74.11 H new ATOM 0 HG12 VAL A 19 -4.519 11.770 -4.856 1.00 74.11 H new ATOM 0 HG13 VAL A 19 -5.501 10.503 -5.628 1.00 74.11 H new ATOM 0 HG21 VAL A 19 -4.293 8.174 -4.005 1.00 23.53 H new ATOM 0 HG22 VAL A 19 -4.539 8.121 -5.767 1.00 23.53 H new ATOM 0 HG23 VAL A 19 -2.924 7.818 -5.084 1.00 23.53 H new ATOM 309 N LEU A 20 -1.539 8.300 -7.052 1.00 53.33 N ATOM 310 CA LEU A 20 -0.311 7.528 -7.205 1.00 2.43 C ATOM 311 C LEU A 20 0.726 8.307 -8.008 1.00 54.41 C ATOM 312 O LEU A 20 1.927 8.060 -7.898 1.00 61.04 O ATOM 313 CB LEU A 20 -0.606 6.193 -7.890 1.00 41.22 C ATOM 314 CG LEU A 20 -0.575 4.956 -6.992 1.00 3.10 C ATOM 315 CD1 LEU A 20 0.857 4.597 -6.627 1.00 44.32 C ATOM 316 CD2 LEU A 20 -1.405 5.187 -5.738 1.00 22.15 C ATOM 0 H LEU A 20 -2.379 7.825 -7.383 1.00 53.33 H new ATOM 0 HA LEU A 20 0.095 7.337 -6.211 1.00 2.43 H new ATOM 0 HB2 LEU A 20 -1.590 6.256 -8.354 1.00 41.22 H new ATOM 0 HB3 LEU A 20 0.117 6.052 -8.693 1.00 41.22 H new ATOM 0 HG LEU A 20 -1.008 4.120 -7.542 1.00 3.10 H new ATOM 0 HD11 LEU A 20 0.859 3.714 -5.988 1.00 44.32 H new ATOM 0 HD12 LEU A 20 1.423 4.389 -7.535 1.00 44.32 H new ATOM 0 HD13 LEU A 20 1.317 5.431 -6.096 1.00 44.32 H new ATOM 0 HD21 LEU A 20 -1.372 4.296 -5.110 1.00 22.15 H new ATOM 0 HD22 LEU A 20 -1.001 6.035 -5.186 1.00 22.15 H new ATOM 0 HD23 LEU A 20 -2.438 5.395 -6.018 1.00 22.15 H new ATOM 328 N THR A 21 0.253 9.252 -8.815 1.00 43.43 N ATOM 329 CA THR A 21 1.138 10.069 -9.636 1.00 63.23 C ATOM 330 C THR A 21 1.911 11.069 -8.784 1.00 50.35 C ATOM 331 O THR A 21 2.953 11.579 -9.198 1.00 24.44 O ATOM 332 CB THR A 21 0.354 10.832 -10.720 1.00 12.30 C ATOM 333 OG1 THR A 21 -0.473 9.925 -11.457 1.00 31.20 O ATOM 334 CG2 THR A 21 1.301 11.549 -11.670 1.00 63.22 C ATOM 0 H THR A 21 -0.738 9.470 -8.917 1.00 43.43 H new ATOM 0 HA THR A 21 1.840 9.388 -10.118 1.00 63.23 H new ATOM 0 HB THR A 21 -0.273 11.576 -10.227 1.00 12.30 H new ATOM 0 HG1 THR A 21 -1.165 9.560 -10.867 1.00 31.20 H new ATOM 0 HG21 THR A 21 0.724 12.081 -12.427 1.00 63.22 H new ATOM 0 HG22 THR A 21 1.908 12.261 -11.110 1.00 63.22 H new ATOM 0 HG23 THR A 21 1.951 10.820 -12.155 1.00 63.22 H new ATOM 342 N THR A 22 1.394 11.348 -7.592 1.00 21.44 N ATOM 343 CA THR A 22 2.035 12.288 -6.681 1.00 64.13 C ATOM 344 C THR A 22 3.432 11.814 -6.296 1.00 1.43 C ATOM 345 O THR A 22 4.317 12.622 -6.016 1.00 12.13 O ATOM 346 CB THR A 22 1.202 12.488 -5.401 1.00 50.04 C ATOM 347 OG1 THR A 22 1.548 13.731 -4.780 1.00 65.15 O ATOM 348 CG2 THR A 22 1.430 11.346 -4.423 1.00 71.41 C ATOM 0 H THR A 22 0.532 10.936 -7.235 1.00 21.44 H new ATOM 0 HA THR A 22 2.109 13.239 -7.209 1.00 64.13 H new ATOM 0 HB THR A 22 0.148 12.502 -5.679 1.00 50.04 H new ATOM 0 HG1 THR A 22 1.013 13.851 -3.968 1.00 65.15 H new ATOM 0 HG21 THR A 22 0.831 11.509 -3.527 1.00 71.41 H new ATOM 0 HG22 THR A 22 1.137 10.405 -4.888 1.00 71.41 H new ATOM 0 HG23 THR A 22 2.485 11.304 -4.152 1.00 71.41 H new ATOM 356 N GLY A 23 3.624 10.499 -6.284 1.00 32.41 N ATOM 357 CA GLY A 23 4.916 9.940 -5.932 1.00 2.44 C ATOM 358 C GLY A 23 5.581 9.236 -7.098 1.00 11.12 C ATOM 359 O GLY A 23 6.808 9.163 -7.171 1.00 23.33 O ATOM 0 H GLY A 23 2.907 9.810 -6.512 1.00 32.41 H new ATOM 0 HA2 GLY A 23 5.568 10.737 -5.573 1.00 2.44 H new ATOM 0 HA3 GLY A 23 4.792 9.236 -5.110 1.00 2.44 H new ATOM 363 N LEU A 24 4.770 8.715 -8.012 1.00 1.00 N ATOM 364 CA LEU A 24 5.287 8.011 -9.181 1.00 33.15 C ATOM 365 C LEU A 24 5.237 8.901 -10.418 1.00 61.34 C ATOM 366 O LEU A 24 5.199 10.126 -10.313 1.00 54.42 O ATOM 367 CB LEU A 24 4.484 6.732 -9.425 1.00 65.45 C ATOM 368 CG LEU A 24 5.281 5.426 -9.408 1.00 13.41 C ATOM 369 CD1 LEU A 24 4.529 4.353 -8.637 1.00 73.40 C ATOM 370 CD2 LEU A 24 5.573 4.961 -10.827 1.00 20.21 C ATOM 0 H LEU A 24 3.752 8.767 -7.967 1.00 1.00 H new ATOM 0 HA LEU A 24 6.327 7.749 -8.987 1.00 33.15 H new ATOM 0 HB2 LEU A 24 3.702 6.667 -8.668 1.00 65.45 H new ATOM 0 HB3 LEU A 24 3.986 6.818 -10.391 1.00 65.45 H new ATOM 0 HG LEU A 24 6.231 5.608 -8.905 1.00 13.41 H new ATOM 0 HD11 LEU A 24 5.111 3.431 -8.635 1.00 73.40 H new ATOM 0 HD12 LEU A 24 4.372 4.685 -7.611 1.00 73.40 H new ATOM 0 HD13 LEU A 24 3.564 4.173 -9.112 1.00 73.40 H new ATOM 0 HD21 LEU A 24 6.141 4.031 -10.796 1.00 20.21 H new ATOM 0 HD22 LEU A 24 4.634 4.796 -11.356 1.00 20.21 H new ATOM 0 HD23 LEU A 24 6.154 5.723 -11.347 1.00 20.21 H new