USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 200 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 4 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00184) 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 86:sc= -0.0159 USER MOD Single : A 22 THR OG1 : rot 82:sc= 0.151 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 3.654 -0.601 -1.607 1.00 32.51 N ATOM 9 CA ILE A 2 5.080 -0.472 -1.333 1.00 15.12 C ATOM 10 C ILE A 2 5.797 0.238 -2.476 1.00 12.32 C ATOM 11 O ILE A 2 6.868 0.814 -2.288 1.00 54.13 O ATOM 12 CB ILE A 2 5.736 -1.846 -1.105 1.00 21.32 C ATOM 13 CG1 ILE A 2 4.968 -2.633 -0.041 1.00 12.44 C ATOM 14 CG2 ILE A 2 7.192 -1.677 -0.698 1.00 2.44 C ATOM 15 CD1 ILE A 2 4.244 -3.842 -0.589 1.00 32.45 C ATOM 0 HA ILE A 2 5.174 0.122 -0.424 1.00 15.12 H new ATOM 0 HB ILE A 2 5.703 -2.407 -2.039 1.00 21.32 H new ATOM 0 HG12 ILE A 2 5.664 -2.956 0.733 1.00 12.44 H new ATOM 0 HG13 ILE A 2 4.245 -1.972 0.437 1.00 12.44 H new ATOM 0 HG21 ILE A 2 7.642 -2.657 -0.540 1.00 2.44 H new ATOM 0 HG22 ILE A 2 7.732 -1.153 -1.487 1.00 2.44 H new ATOM 0 HG23 ILE A 2 7.247 -1.100 0.225 1.00 2.44 H new ATOM 0 HD11 ILE A 2 3.722 -4.351 0.221 1.00 32.45 H new ATOM 0 HD12 ILE A 2 3.523 -3.524 -1.342 1.00 32.45 H new ATOM 0 HD13 ILE A 2 4.965 -4.524 -1.041 1.00 32.45 H new ATOM 27 N GLY A 3 5.197 0.194 -3.662 1.00 1.42 N ATOM 28 CA GLY A 3 5.792 0.839 -4.818 1.00 71.11 C ATOM 29 C GLY A 3 6.052 2.315 -4.589 1.00 71.34 C ATOM 30 O GLY A 3 6.836 2.934 -5.309 1.00 73.13 O ATOM 0 H GLY A 3 4.310 -0.276 -3.843 1.00 1.42 H new ATOM 0 HA2 GLY A 3 6.730 0.342 -5.065 1.00 71.11 H new ATOM 0 HA3 GLY A 3 5.132 0.719 -5.677 1.00 71.11 H new ATOM 34 N LYS A 4 5.392 2.881 -3.585 1.00 52.42 N ATOM 35 CA LYS A 4 5.554 4.294 -3.263 1.00 3.13 C ATOM 36 C LYS A 4 6.803 4.519 -2.416 1.00 61.22 C ATOM 37 O LYS A 4 7.492 5.527 -2.565 1.00 41.44 O ATOM 38 CB LYS A 4 4.321 4.814 -2.520 1.00 24.22 C ATOM 39 CG LYS A 4 4.192 4.276 -1.105 1.00 50.12 C ATOM 40 CD LYS A 4 4.801 5.227 -0.089 1.00 43.41 C ATOM 41 CE LYS A 4 4.486 4.798 1.336 1.00 64.45 C ATOM 42 NZ LYS A 4 3.090 5.141 1.723 1.00 42.42 N ATOM 0 H LYS A 4 4.739 2.383 -2.980 1.00 52.42 H new ATOM 0 HA LYS A 4 5.666 4.843 -4.198 1.00 3.13 H new ATOM 0 HB2 LYS A 4 4.361 5.903 -2.484 1.00 24.22 H new ATOM 0 HB3 LYS A 4 3.428 4.547 -3.084 1.00 24.22 H new ATOM 0 HG2 LYS A 4 3.140 4.116 -0.870 1.00 50.12 H new ATOM 0 HG3 LYS A 4 4.684 3.306 -1.037 1.00 50.12 H new ATOM 0 HD2 LYS A 4 5.881 5.266 -0.228 1.00 43.41 H new ATOM 0 HD3 LYS A 4 4.421 6.234 -0.259 1.00 43.41 H new ATOM 0 HE2 LYS A 4 4.636 3.723 1.433 1.00 64.45 H new ATOM 0 HE3 LYS A 4 5.182 5.280 2.023 1.00 64.45 H new ATOM 0 HZ1 LYS A 4 2.920 4.848 2.706 1.00 42.42 H new ATOM 0 HZ2 LYS A 4 2.949 6.168 1.639 1.00 42.42 H new ATOM 0 HZ3 LYS A 4 2.424 4.647 1.095 1.00 42.42 H new ATOM 56 N ALA A 5 7.089 3.572 -1.529 1.00 22.22 N ATOM 57 CA ALA A 5 8.257 3.665 -0.662 1.00 0.35 C ATOM 58 C ALA A 5 9.519 3.214 -1.389 1.00 51.23 C ATOM 59 O ALA A 5 10.602 3.758 -1.170 1.00 42.14 O ATOM 60 CB ALA A 5 8.047 2.837 0.598 1.00 40.25 C ATOM 0 H ALA A 5 6.528 2.731 -1.392 1.00 22.22 H new ATOM 0 HA ALA A 5 8.386 4.710 -0.380 1.00 0.35 H new ATOM 0 HB1 ALA A 5 8.927 2.916 1.236 1.00 40.25 H new ATOM 0 HB2 ALA A 5 7.175 3.208 1.136 1.00 40.25 H new ATOM 0 HB3 ALA A 5 7.889 1.794 0.325 1.00 40.25 H new ATOM 66 N LEU A 6 9.372 2.217 -2.255 1.00 5.22 N ATOM 67 CA LEU A 6 10.501 1.692 -3.015 1.00 43.01 C ATOM 68 C LEU A 6 10.859 2.622 -4.170 1.00 65.42 C ATOM 69 O LEU A 6 11.969 2.570 -4.702 1.00 53.20 O ATOM 70 CB LEU A 6 10.176 0.297 -3.551 1.00 30.45 C ATOM 71 CG LEU A 6 11.301 -0.736 -3.462 1.00 13.55 C ATOM 72 CD1 LEU A 6 12.574 -0.194 -4.093 1.00 54.31 C ATOM 73 CD2 LEU A 6 11.548 -1.131 -2.013 1.00 62.01 C ATOM 0 H LEU A 6 8.483 1.756 -2.448 1.00 5.22 H new ATOM 0 HA LEU A 6 11.359 1.627 -2.346 1.00 43.01 H new ATOM 0 HB2 LEU A 6 9.313 -0.087 -3.007 1.00 30.45 H new ATOM 0 HB3 LEU A 6 9.878 0.391 -4.595 1.00 30.45 H new ATOM 0 HG LEU A 6 10.997 -1.625 -4.014 1.00 13.55 H new ATOM 0 HD11 LEU A 6 13.363 -0.942 -4.020 1.00 54.31 H new ATOM 0 HD12 LEU A 6 12.390 0.039 -5.142 1.00 54.31 H new ATOM 0 HD13 LEU A 6 12.883 0.711 -3.570 1.00 54.31 H new ATOM 0 HD21 LEU A 6 12.351 -1.866 -1.968 1.00 62.01 H new ATOM 0 HD22 LEU A 6 11.831 -0.249 -1.439 1.00 62.01 H new ATOM 0 HD23 LEU A 6 10.639 -1.561 -1.593 1.00 62.01 H new ATOM 85 N LYS A 7 9.914 3.473 -4.553 1.00 32.13 N ATOM 86 CA LYS A 7 10.129 4.418 -5.642 1.00 62.43 C ATOM 87 C LYS A 7 10.917 5.632 -5.162 1.00 11.14 C ATOM 88 O LYS A 7 11.681 6.230 -5.920 1.00 73.21 O ATOM 89 CB LYS A 7 8.789 4.865 -6.229 1.00 14.50 C ATOM 90 CG LYS A 7 8.914 5.988 -7.244 1.00 53.14 C ATOM 91 CD LYS A 7 7.561 6.370 -7.822 1.00 45.44 C ATOM 92 CE LYS A 7 6.671 7.021 -6.775 1.00 22.13 C ATOM 93 NZ LYS A 7 6.073 8.293 -7.267 1.00 62.32 N ATOM 0 H LYS A 7 8.990 3.528 -4.125 1.00 32.13 H new ATOM 0 HA LYS A 7 10.708 3.915 -6.417 1.00 62.43 H new ATOM 0 HB2 LYS A 7 8.306 4.010 -6.703 1.00 14.50 H new ATOM 0 HB3 LYS A 7 8.137 5.190 -5.418 1.00 14.50 H new ATOM 0 HG2 LYS A 7 9.368 6.859 -6.771 1.00 53.14 H new ATOM 0 HG3 LYS A 7 9.581 5.679 -8.049 1.00 53.14 H new ATOM 0 HD2 LYS A 7 7.702 7.055 -8.658 1.00 45.44 H new ATOM 0 HD3 LYS A 7 7.069 5.481 -8.217 1.00 45.44 H new ATOM 0 HE2 LYS A 7 5.876 6.331 -6.495 1.00 22.13 H new ATOM 0 HE3 LYS A 7 7.254 7.218 -5.875 1.00 22.13 H new ATOM 0 HZ1 LYS A 7 5.473 8.705 -6.524 1.00 62.32 H new ATOM 0 HZ2 LYS A 7 6.831 8.962 -7.511 1.00 62.32 H new ATOM 0 HZ3 LYS A 7 5.496 8.102 -8.111 1.00 62.32 H new ATOM 107 N LYS A 8 10.728 5.992 -3.897 1.00 34.44 N ATOM 108 CA LYS A 8 11.422 7.133 -3.313 1.00 0.11 C ATOM 109 C LYS A 8 12.842 6.755 -2.905 1.00 3.23 C ATOM 110 O LYS A 8 13.722 7.611 -2.820 1.00 44.33 O ATOM 111 CB LYS A 8 10.653 7.657 -2.098 1.00 2.21 C ATOM 112 CG LYS A 8 10.970 6.915 -0.811 1.00 71.22 C ATOM 113 CD LYS A 8 12.073 7.605 -0.027 1.00 23.45 C ATOM 114 CE LYS A 8 11.802 7.565 1.470 1.00 53.05 C ATOM 115 NZ LYS A 8 11.161 8.820 1.950 1.00 11.33 N ATOM 0 H LYS A 8 10.099 5.509 -3.256 1.00 34.44 H new ATOM 0 HA LYS A 8 11.476 7.918 -4.067 1.00 0.11 H new ATOM 0 HB2 LYS A 8 10.880 8.714 -1.963 1.00 2.21 H new ATOM 0 HB3 LYS A 8 9.584 7.583 -2.296 1.00 2.21 H new ATOM 0 HG2 LYS A 8 10.072 6.850 -0.197 1.00 71.22 H new ATOM 0 HG3 LYS A 8 11.272 5.894 -1.044 1.00 71.22 H new ATOM 0 HD2 LYS A 8 13.027 7.123 -0.238 1.00 23.45 H new ATOM 0 HD3 LYS A 8 12.160 8.641 -0.354 1.00 23.45 H new ATOM 0 HE2 LYS A 8 11.157 6.717 1.700 1.00 53.05 H new ATOM 0 HE3 LYS A 8 12.739 7.408 2.005 1.00 53.05 H new ATOM 0 HZ1 LYS A 8 10.992 8.754 2.974 1.00 11.33 H new ATOM 0 HZ2 LYS A 8 11.787 9.627 1.753 1.00 11.33 H new ATOM 0 HZ3 LYS A 8 10.255 8.957 1.458 1.00 11.33 H new ATOM 129 N ALA A 9 13.058 5.468 -2.654 1.00 5.10 N ATOM 130 CA ALA A 9 14.373 4.977 -2.258 1.00 53.13 C ATOM 131 C ALA A 9 15.375 5.110 -3.400 1.00 10.52 C ATOM 132 O ALA A 9 16.586 5.103 -3.180 1.00 45.53 O ATOM 133 CB ALA A 9 14.279 3.529 -1.802 1.00 24.33 C ATOM 0 H ALA A 9 12.340 4.746 -2.718 1.00 5.10 H new ATOM 0 HA ALA A 9 14.727 5.587 -1.426 1.00 53.13 H new ATOM 0 HB1 ALA A 9 15.267 3.175 -1.509 1.00 24.33 H new ATOM 0 HB2 ALA A 9 13.602 3.459 -0.951 1.00 24.33 H new ATOM 0 HB3 ALA A 9 13.901 2.914 -2.619 1.00 24.33 H new ATOM 139 N LYS A 10 14.863 5.231 -4.620 1.00 14.22 N ATOM 140 CA LYS A 10 15.712 5.367 -5.797 1.00 22.20 C ATOM 141 C LYS A 10 16.540 6.646 -5.726 1.00 51.12 C ATOM 142 O LYS A 10 17.770 6.604 -5.751 1.00 2.22 O ATOM 143 CB LYS A 10 14.861 5.367 -7.069 1.00 14.45 C ATOM 144 CG LYS A 10 15.193 4.234 -8.024 1.00 3.41 C ATOM 145 CD LYS A 10 16.683 4.171 -8.317 1.00 0.14 C ATOM 146 CE LYS A 10 16.954 4.089 -9.811 1.00 44.20 C ATOM 147 NZ LYS A 10 18.005 3.083 -10.130 1.00 2.34 N ATOM 0 H LYS A 10 13.863 5.238 -4.819 1.00 14.22 H new ATOM 0 HA LYS A 10 16.392 4.516 -5.823 1.00 22.20 H new ATOM 0 HB2 LYS A 10 13.809 5.301 -6.792 1.00 14.45 H new ATOM 0 HB3 LYS A 10 14.995 6.317 -7.586 1.00 14.45 H new ATOM 0 HG2 LYS A 10 14.865 3.287 -7.595 1.00 3.41 H new ATOM 0 HG3 LYS A 10 14.643 4.369 -8.956 1.00 3.41 H new ATOM 0 HD2 LYS A 10 17.174 5.053 -7.905 1.00 0.14 H new ATOM 0 HD3 LYS A 10 17.116 3.303 -7.819 1.00 0.14 H new ATOM 0 HE2 LYS A 10 16.033 3.830 -10.333 1.00 44.20 H new ATOM 0 HE3 LYS A 10 17.264 5.067 -10.178 1.00 44.20 H new ATOM 0 HZ1 LYS A 10 18.160 3.057 -11.158 1.00 2.34 H new ATOM 0 HZ2 LYS A 10 18.891 3.343 -9.652 1.00 2.34 H new ATOM 0 HZ3 LYS A 10 17.698 2.145 -9.803 1.00 2.34 H new ATOM 161 N LYS A 11 15.858 7.783 -5.637 1.00 35.42 N ATOM 162 CA LYS A 11 16.529 9.075 -5.559 1.00 71.44 C ATOM 163 C LYS A 11 17.111 9.303 -4.168 1.00 63.32 C ATOM 164 O LYS A 11 18.047 10.082 -3.997 1.00 3.43 O ATOM 165 CB LYS A 11 15.553 10.201 -5.906 1.00 51.23 C ATOM 166 CG LYS A 11 15.429 10.460 -7.398 1.00 15.53 C ATOM 167 CD LYS A 11 14.896 9.242 -8.133 1.00 14.21 C ATOM 168 CE LYS A 11 13.518 8.844 -7.626 1.00 52.04 C ATOM 169 NZ LYS A 11 12.546 8.668 -8.741 1.00 43.43 N ATOM 0 H LYS A 11 14.840 7.836 -5.617 1.00 35.42 H new ATOM 0 HA LYS A 11 17.347 9.076 -6.280 1.00 71.44 H new ATOM 0 HB2 LYS A 11 14.570 9.954 -5.506 1.00 51.23 H new ATOM 0 HB3 LYS A 11 15.878 11.117 -5.412 1.00 51.23 H new ATOM 0 HG2 LYS A 11 14.765 11.308 -7.567 1.00 15.53 H new ATOM 0 HG3 LYS A 11 16.403 10.733 -7.803 1.00 15.53 H new ATOM 0 HD2 LYS A 11 14.845 9.454 -9.201 1.00 14.21 H new ATOM 0 HD3 LYS A 11 15.586 8.408 -8.006 1.00 14.21 H new ATOM 0 HE2 LYS A 11 13.593 7.915 -7.060 1.00 52.04 H new ATOM 0 HE3 LYS A 11 13.149 9.606 -6.940 1.00 52.04 H new ATOM 0 HZ1 LYS A 11 11.619 8.397 -8.354 1.00 43.43 H new ATOM 0 HZ2 LYS A 11 12.454 9.561 -9.266 1.00 43.43 H new ATOM 0 HZ3 LYS A 11 12.885 7.923 -9.382 1.00 43.43 H new ATOM 190 N ILE A 13 18.707 7.171 -2.539 1.00 12.21 N ATOM 191 CA ILE A 13 19.824 6.249 -2.373 1.00 55.21 C ATOM 192 C ILE A 13 20.985 6.918 -1.646 1.00 20.35 C ATOM 193 O ILE A 13 21.611 6.319 -0.771 1.00 55.33 O ATOM 194 CB ILE A 13 20.321 5.717 -3.730 1.00 54.33 C ATOM 195 CG1 ILE A 13 21.550 4.828 -3.535 1.00 21.23 C ATOM 196 CG2 ILE A 13 20.639 6.873 -4.667 1.00 65.44 C ATOM 197 CD1 ILE A 13 22.861 5.554 -3.745 1.00 75.53 C ATOM 0 HA ILE A 13 19.458 5.413 -1.776 1.00 55.21 H new ATOM 0 HB ILE A 13 19.530 5.117 -4.180 1.00 54.33 H new ATOM 0 HG12 ILE A 13 21.532 4.412 -2.527 1.00 21.23 H new ATOM 0 HG13 ILE A 13 21.494 3.988 -4.227 1.00 21.23 H new ATOM 0 HG21 ILE A 13 20.989 6.481 -5.622 1.00 65.44 H new ATOM 0 HG22 ILE A 13 19.741 7.470 -4.827 1.00 65.44 H new ATOM 0 HG23 ILE A 13 21.415 7.497 -4.224 1.00 65.44 H new ATOM 0 HD11 ILE A 13 23.689 4.862 -3.590 1.00 75.53 H new ATOM 0 HD12 ILE A 13 22.901 5.946 -4.761 1.00 75.53 H new ATOM 0 HD13 ILE A 13 22.939 6.377 -3.035 1.00 75.53 H new ATOM 209 N GLY A 14 21.267 8.164 -2.012 1.00 2.40 N ATOM 210 CA GLY A 14 22.352 8.895 -1.383 1.00 70.11 C ATOM 211 C GLY A 14 22.211 8.958 0.125 1.00 52.32 C ATOM 212 O GLY A 14 23.187 9.188 0.837 1.00 5.32 O ATOM 0 H GLY A 14 20.764 8.681 -2.733 1.00 2.40 H new ATOM 0 HA2 GLY A 14 23.300 8.421 -1.637 1.00 70.11 H new ATOM 0 HA3 GLY A 14 22.384 9.908 -1.784 1.00 70.11 H new ATOM 216 N ALA A 15 20.991 8.755 0.612 1.00 2.44 N ATOM 217 CA ALA A 15 20.726 8.790 2.045 1.00 12.32 C ATOM 218 C ALA A 15 21.074 7.458 2.701 1.00 42.33 C ATOM 219 O ALA A 15 21.285 7.387 3.912 1.00 73.05 O ATOM 220 CB ALA A 15 19.268 9.143 2.304 1.00 63.45 C ATOM 0 H ALA A 15 20.171 8.565 0.036 1.00 2.44 H new ATOM 0 HA ALA A 15 21.359 9.559 2.487 1.00 12.32 H new ATOM 0 HB1 ALA A 15 19.084 9.166 3.378 1.00 63.45 H new ATOM 0 HB2 ALA A 15 19.049 10.122 1.878 1.00 63.45 H new ATOM 0 HB3 ALA A 15 18.625 8.394 1.842 1.00 63.45 H new ATOM 226 N VAL A 16 21.133 6.404 1.893 1.00 11.01 N ATOM 227 CA VAL A 16 21.456 5.074 2.395 1.00 62.21 C ATOM 228 C VAL A 16 22.905 5.001 2.865 1.00 34.13 C ATOM 229 O VAL A 16 23.307 4.043 3.527 1.00 74.11 O ATOM 230 CB VAL A 16 21.222 3.996 1.320 1.00 44.25 C ATOM 231 CG1 VAL A 16 21.373 2.605 1.916 1.00 62.02 C ATOM 232 CG2 VAL A 16 19.851 4.167 0.684 1.00 11.00 C ATOM 0 H VAL A 16 20.961 6.446 0.888 1.00 11.01 H new ATOM 0 HA VAL A 16 20.793 4.885 3.239 1.00 62.21 H new ATOM 0 HB VAL A 16 21.976 4.115 0.541 1.00 44.25 H new ATOM 0 HG11 VAL A 16 21.204 1.857 1.141 1.00 62.02 H new ATOM 0 HG12 VAL A 16 22.379 2.489 2.319 1.00 62.02 H new ATOM 0 HG13 VAL A 16 20.644 2.471 2.715 1.00 62.02 H new ATOM 0 HG21 VAL A 16 19.703 3.397 -0.073 1.00 11.00 H new ATOM 0 HG22 VAL A 16 19.081 4.076 1.450 1.00 11.00 H new ATOM 0 HG23 VAL A 16 19.786 5.151 0.219 1.00 11.00 H new ATOM 242 N LEU A 17 23.685 6.019 2.520 1.00 14.44 N ATOM 243 CA LEU A 17 25.090 6.072 2.908 1.00 41.11 C ATOM 244 C LEU A 17 25.360 7.268 3.815 1.00 22.14 C ATOM 245 O LEU A 17 26.309 7.264 4.600 1.00 32.13 O ATOM 246 CB LEU A 17 25.979 6.149 1.666 1.00 64.14 C ATOM 247 CG LEU A 17 26.756 4.879 1.317 1.00 62.13 C ATOM 248 CD1 LEU A 17 27.860 4.632 2.333 1.00 32.25 C ATOM 249 CD2 LEU A 17 25.818 3.683 1.244 1.00 70.01 C ATOM 0 H LEU A 17 23.368 6.819 1.972 1.00 14.44 H new ATOM 0 HA LEU A 17 25.324 5.161 3.460 1.00 41.11 H new ATOM 0 HB2 LEU A 17 25.355 6.415 0.813 1.00 64.14 H new ATOM 0 HB3 LEU A 17 26.693 6.961 1.804 1.00 64.14 H new ATOM 0 HG LEU A 17 27.216 5.015 0.338 1.00 62.13 H new ATOM 0 HD11 LEU A 17 28.402 3.724 2.068 1.00 32.25 H new ATOM 0 HD12 LEU A 17 28.548 5.477 2.336 1.00 32.25 H new ATOM 0 HD13 LEU A 17 27.423 4.517 3.325 1.00 32.25 H new ATOM 0 HD21 LEU A 17 26.388 2.788 0.995 1.00 70.01 H new ATOM 0 HD22 LEU A 17 25.329 3.545 2.208 1.00 70.01 H new ATOM 0 HD23 LEU A 17 25.064 3.858 0.477 1.00 70.01 H new ATOM 261 N LYS A 18 24.519 8.290 3.704 1.00 12.34 N ATOM 262 CA LYS A 18 24.663 9.492 4.517 1.00 44.42 C ATOM 263 C LYS A 18 24.422 9.185 5.991 1.00 21.02 C ATOM 264 O LYS A 18 25.182 9.617 6.858 1.00 11.12 O ATOM 265 CB LYS A 18 23.688 10.573 4.044 1.00 60.31 C ATOM 266 CG LYS A 18 24.153 11.987 4.346 1.00 63.32 C ATOM 267 CD LYS A 18 23.138 13.018 3.884 1.00 11.41 C ATOM 268 CE LYS A 18 22.949 12.979 2.375 1.00 25.33 C ATOM 269 NZ LYS A 18 22.058 14.072 1.899 1.00 50.23 N ATOM 0 H LYS A 18 23.730 8.310 3.058 1.00 12.34 H new ATOM 0 HA LYS A 18 25.684 9.857 4.403 1.00 44.42 H new ATOM 0 HB2 LYS A 18 23.539 10.471 2.969 1.00 60.31 H new ATOM 0 HB3 LYS A 18 22.720 10.409 4.517 1.00 60.31 H new ATOM 0 HG2 LYS A 18 24.321 12.095 5.418 1.00 63.32 H new ATOM 0 HG3 LYS A 18 25.108 12.170 3.854 1.00 63.32 H new ATOM 0 HD2 LYS A 18 22.183 12.835 4.376 1.00 11.41 H new ATOM 0 HD3 LYS A 18 23.466 14.013 4.185 1.00 11.41 H new ATOM 0 HE2 LYS A 18 23.919 13.062 1.885 1.00 25.33 H new ATOM 0 HE3 LYS A 18 22.528 12.016 2.087 1.00 25.33 H new ATOM 0 HZ1 LYS A 18 21.955 14.011 0.866 1.00 50.23 H new ATOM 0 HZ2 LYS A 18 21.124 13.978 2.347 1.00 50.23 H new ATOM 0 HZ3 LYS A 18 22.472 14.992 2.151 1.00 50.23 H new ATOM 283 N VAL A 19 23.360 8.435 6.269 1.00 65.33 N ATOM 284 CA VAL A 19 23.021 8.067 7.638 1.00 11.21 C ATOM 285 C VAL A 19 23.750 6.798 8.063 1.00 23.24 C ATOM 286 O VAL A 19 24.074 6.619 9.238 1.00 23.23 O ATOM 287 CB VAL A 19 21.504 7.854 7.802 1.00 3.24 C ATOM 288 CG1 VAL A 19 20.768 9.183 7.732 1.00 54.01 C ATOM 289 CG2 VAL A 19 20.985 6.890 6.746 1.00 14.45 C ATOM 0 H VAL A 19 22.720 8.070 5.564 1.00 65.33 H new ATOM 0 HA VAL A 19 23.336 8.893 8.275 1.00 11.21 H new ATOM 0 HB VAL A 19 21.319 7.416 8.783 1.00 3.24 H new ATOM 0 HG11 VAL A 19 19.698 9.013 7.850 1.00 54.01 H new ATOM 0 HG12 VAL A 19 21.121 9.837 8.529 1.00 54.01 H new ATOM 0 HG13 VAL A 19 20.957 9.653 6.767 1.00 54.01 H new ATOM 0 HG21 VAL A 19 19.912 6.751 6.876 1.00 14.45 H new ATOM 0 HG22 VAL A 19 21.180 7.297 5.754 1.00 14.45 H new ATOM 0 HG23 VAL A 19 21.491 5.930 6.850 1.00 14.45 H new ATOM 299 N LEU A 20 24.007 5.919 7.101 1.00 74.10 N ATOM 300 CA LEU A 20 24.699 4.665 7.375 1.00 62.50 C ATOM 301 C LEU A 20 26.021 4.918 8.092 1.00 24.11 C ATOM 302 O LEU A 20 26.548 4.040 8.776 1.00 31.25 O ATOM 303 CB LEU A 20 24.950 3.903 6.072 1.00 22.45 C ATOM 304 CG LEU A 20 24.155 2.610 5.887 1.00 21.33 C ATOM 305 CD1 LEU A 20 24.655 1.535 6.840 1.00 70.42 C ATOM 306 CD2 LEU A 20 22.669 2.862 6.098 1.00 44.52 C ATOM 0 H LEU A 20 23.746 6.052 6.124 1.00 74.10 H new ATOM 0 HA LEU A 20 24.064 4.063 8.025 1.00 62.50 H new ATOM 0 HB2 LEU A 20 24.725 4.567 5.237 1.00 22.45 H new ATOM 0 HB3 LEU A 20 26.012 3.665 6.013 1.00 22.45 H new ATOM 0 HG LEU A 20 24.302 2.259 4.866 1.00 21.33 H new ATOM 0 HD11 LEU A 20 24.078 0.622 6.694 1.00 70.42 H new ATOM 0 HD12 LEU A 20 25.708 1.334 6.642 1.00 70.42 H new ATOM 0 HD13 LEU A 20 24.538 1.877 7.868 1.00 70.42 H new ATOM 0 HD21 LEU A 20 22.119 1.931 5.962 1.00 44.52 H new ATOM 0 HD22 LEU A 20 22.503 3.237 7.108 1.00 44.52 H new ATOM 0 HD23 LEU A 20 22.319 3.599 5.375 1.00 44.52 H new ATOM 318 N THR A 21 26.553 6.126 7.933 1.00 63.14 N ATOM 319 CA THR A 21 27.813 6.496 8.565 1.00 21.21 C ATOM 320 C THR A 21 27.642 6.671 10.070 1.00 64.52 C ATOM 321 O THR A 21 28.573 6.439 10.842 1.00 21.34 O ATOM 322 CB THR A 21 28.379 7.799 7.970 1.00 65.45 C ATOM 323 OG1 THR A 21 28.080 7.869 6.571 1.00 61.40 O ATOM 324 CG2 THR A 21 29.885 7.878 8.176 1.00 55.42 C ATOM 0 H THR A 21 26.130 6.865 7.371 1.00 63.14 H new ATOM 0 HA THR A 21 28.513 5.683 8.373 1.00 21.21 H new ATOM 0 HB THR A 21 27.913 8.640 8.483 1.00 65.45 H new ATOM 0 HG1 THR A 21 27.189 8.257 6.446 1.00 61.40 H new ATOM 0 HG21 THR A 21 30.263 8.807 7.748 1.00 55.42 H new ATOM 0 HG22 THR A 21 30.108 7.853 9.243 1.00 55.42 H new ATOM 0 HG23 THR A 21 30.364 7.031 7.685 1.00 55.42 H new ATOM 332 N THR A 22 26.447 7.080 10.482 1.00 55.34 N ATOM 333 CA THR A 22 26.154 7.286 11.894 1.00 11.53 C ATOM 334 C THR A 22 26.429 6.024 12.703 1.00 65.12 C ATOM 335 O THR A 22 26.687 6.088 13.904 1.00 44.10 O ATOM 336 CB THR A 22 24.688 7.710 12.109 1.00 65.15 C ATOM 337 OG1 THR A 22 24.370 8.819 11.260 1.00 20.24 O ATOM 338 CG2 THR A 22 24.441 8.089 13.561 1.00 24.40 C ATOM 0 H THR A 22 25.665 7.275 9.857 1.00 55.34 H new ATOM 0 HA THR A 22 26.810 8.086 12.238 1.00 11.53 H new ATOM 0 HB THR A 22 24.048 6.865 11.858 1.00 65.15 H new ATOM 0 HG1 THR A 22 24.161 8.493 10.360 1.00 20.24 H new ATOM 0 HG21 THR A 22 23.400 8.385 13.688 1.00 24.40 H new ATOM 0 HG22 THR A 22 24.656 7.234 14.202 1.00 24.40 H new ATOM 0 HG23 THR A 22 25.090 8.921 13.835 1.00 24.40 H new ATOM 346 N GLY A 23 26.374 4.875 12.035 1.00 13.14 N ATOM 347 CA GLY A 23 26.620 3.613 12.709 1.00 42.43 C ATOM 348 C GLY A 23 27.808 2.870 12.130 1.00 33.11 C ATOM 349 O GLY A 23 28.302 1.913 12.728 1.00 72.23 O ATOM 0 H GLY A 23 26.164 4.796 11.040 1.00 13.14 H new ATOM 0 HA2 GLY A 23 26.792 3.798 13.769 1.00 42.43 H new ATOM 0 HA3 GLY A 23 25.732 2.986 12.635 1.00 42.43 H new ATOM 353 N LEU A 24 28.267 3.308 10.963 1.00 12.53 N ATOM 354 CA LEU A 24 29.404 2.677 10.302 1.00 35.11 C ATOM 355 C LEU A 24 30.650 3.549 10.412 1.00 64.45 C ATOM 356 O LEU A 24 31.267 3.638 11.473 1.00 35.23 O ATOM 357 CB LEU A 24 29.080 2.412 8.831 1.00 41.04 C ATOM 358 CG LEU A 24 29.767 1.200 8.200 1.00 32.01 C ATOM 359 CD1 LEU A 24 31.274 1.282 8.390 1.00 75.43 C ATOM 360 CD2 LEU A 24 29.222 -0.091 8.794 1.00 12.31 C ATOM 0 H LEU A 24 27.869 4.098 10.455 1.00 12.53 H new ATOM 0 HA LEU A 24 29.603 1.728 10.800 1.00 35.11 H new ATOM 0 HB2 LEU A 24 28.002 2.284 8.734 1.00 41.04 H new ATOM 0 HB3 LEU A 24 29.349 3.298 8.255 1.00 41.04 H new ATOM 0 HG LEU A 24 29.556 1.202 7.131 1.00 32.01 H new ATOM 0 HD11 LEU A 24 31.746 0.411 7.935 1.00 75.43 H new ATOM 0 HD12 LEU A 24 31.652 2.188 7.917 1.00 75.43 H new ATOM 0 HD13 LEU A 24 31.506 1.305 9.455 1.00 75.43 H new ATOM 0 HD21 LEU A 24 29.722 -0.943 8.333 1.00 12.31 H new ATOM 0 HD22 LEU A 24 29.403 -0.102 9.869 1.00 12.31 H new ATOM 0 HD23 LEU A 24 28.150 -0.154 8.606 1.00 12.31 H new