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+ -173:sc= 0 (180deg=-0.0847) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 161:sc= 0.504 (180deg=0.0623) 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 96:sc= 0.0387 USER MOD Single : A 22 THR OG1 : rot -99:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.709 2.224 -1.328 1.00 23.55 N ATOM 2 CA GLY A 1 1.461 1.005 -1.563 1.00 64.10 C ATOM 3 C GLY A 1 2.954 1.202 -1.388 1.00 42.05 C ATOM 4 O GLY A 1 3.480 2.282 -1.659 1.00 41.13 O ATOM 0 H1 GLY A 1 -0.309 2.012 -1.343 1.00 23.55 H new ATOM 0 H2 GLY A 1 0.967 2.618 -0.401 1.00 23.55 H new ATOM 0 H3 GLY A 1 0.929 2.917 -2.072 1.00 23.55 H new ATOM 0 HA2 GLY A 1 1.117 0.231 -0.877 1.00 64.10 H new ATOM 0 HA3 GLY A 1 1.261 0.647 -2.573 1.00 64.10 H new ATOM 8 N ILE A 2 3.638 0.158 -0.934 1.00 21.44 N ATOM 9 CA ILE A 2 5.079 0.222 -0.723 1.00 31.32 C ATOM 10 C ILE A 2 5.811 0.545 -2.021 1.00 74.10 C ATOM 11 O ILE A 2 6.920 1.076 -2.005 1.00 23.21 O ATOM 12 CB ILE A 2 5.624 -1.102 -0.155 1.00 62.12 C ATOM 13 CG1 ILE A 2 4.825 -1.520 1.081 1.00 71.13 C ATOM 14 CG2 ILE A 2 7.101 -0.965 0.184 1.00 51.50 C ATOM 15 CD1 ILE A 2 4.828 -0.483 2.182 1.00 43.03 C ATOM 0 H ILE A 2 3.218 -0.743 -0.705 1.00 21.44 H new ATOM 0 HA ILE A 2 5.257 1.019 -0.001 1.00 31.32 H new ATOM 0 HB ILE A 2 5.516 -1.877 -0.914 1.00 62.12 H new ATOM 0 HG12 ILE A 2 3.795 -1.722 0.787 1.00 71.13 H new ATOM 0 HG13 ILE A 2 5.234 -2.452 1.470 1.00 71.13 H new ATOM 0 HG21 ILE A 2 7.472 -1.909 0.584 1.00 51.50 H new ATOM 0 HG22 ILE A 2 7.659 -0.709 -0.717 1.00 51.50 H new ATOM 0 HG23 ILE A 2 7.232 -0.179 0.928 1.00 51.50 H new ATOM 0 HD11 ILE A 2 4.242 -0.847 3.026 1.00 43.03 H new ATOM 0 HD12 ILE A 2 5.853 -0.297 2.504 1.00 43.03 H new ATOM 0 HD13 ILE A 2 4.391 0.444 1.810 1.00 43.03 H new ATOM 27 N GLY A 3 5.180 0.222 -3.146 1.00 55.10 N ATOM 28 CA GLY A 3 5.785 0.487 -4.438 1.00 55.12 C ATOM 29 C GLY A 3 6.140 1.949 -4.623 1.00 71.02 C ATOM 30 O GLY A 3 6.939 2.296 -5.493 1.00 3.53 O ATOM 0 H GLY A 3 4.261 -0.218 -3.185 1.00 55.10 H new ATOM 0 HA2 GLY A 3 6.685 -0.119 -4.545 1.00 55.12 H new ATOM 0 HA3 GLY A 3 5.098 0.180 -5.227 1.00 55.12 H new ATOM 34 N LYS A 4 5.544 2.809 -3.805 1.00 13.32 N ATOM 35 CA LYS A 4 5.801 4.242 -3.881 1.00 55.53 C ATOM 36 C LYS A 4 7.088 4.605 -3.147 1.00 73.43 C ATOM 37 O LYS A 4 7.837 5.478 -3.583 1.00 11.20 O ATOM 38 CB LYS A 4 4.626 5.024 -3.289 1.00 11.31 C ATOM 39 CG LYS A 4 4.564 4.973 -1.772 1.00 70.51 C ATOM 40 CD LYS A 4 3.140 5.131 -1.266 1.00 72.24 C ATOM 41 CE LYS A 4 2.575 6.500 -1.611 1.00 0.42 C ATOM 42 NZ LYS A 4 1.346 6.806 -0.828 1.00 55.12 N ATOM 0 H LYS A 4 4.879 2.538 -3.081 1.00 13.32 H new ATOM 0 HA LYS A 4 5.915 4.509 -4.932 1.00 55.53 H new ATOM 0 HB2 LYS A 4 4.696 6.064 -3.607 1.00 11.31 H new ATOM 0 HB3 LYS A 4 3.695 4.628 -3.696 1.00 11.31 H new ATOM 0 HG2 LYS A 4 4.972 4.025 -1.422 1.00 70.51 H new ATOM 0 HG3 LYS A 4 5.189 5.763 -1.355 1.00 70.51 H new ATOM 0 HD2 LYS A 4 2.510 4.356 -1.702 1.00 72.24 H new ATOM 0 HD3 LYS A 4 3.119 4.989 -0.185 1.00 72.24 H new ATOM 0 HE2 LYS A 4 3.329 7.263 -1.417 1.00 0.42 H new ATOM 0 HE3 LYS A 4 2.347 6.541 -2.676 1.00 0.42 H new ATOM 0 HZ1 LYS A 4 0.992 7.747 -1.092 1.00 55.12 H new ATOM 0 HZ2 LYS A 4 0.618 6.092 -1.032 1.00 55.12 H new ATOM 0 HZ3 LYS A 4 1.569 6.792 0.188 1.00 55.12 H new ATOM 56 N ALA A 5 7.338 3.926 -2.032 1.00 45.42 N ATOM 57 CA ALA A 5 8.537 4.175 -1.240 1.00 72.43 C ATOM 58 C ALA A 5 9.742 3.448 -1.827 1.00 25.04 C ATOM 59 O ALA A 5 10.869 3.943 -1.766 1.00 54.52 O ATOM 60 CB ALA A 5 8.313 3.750 0.203 1.00 33.44 C ATOM 0 H ALA A 5 6.727 3.200 -1.657 1.00 45.42 H new ATOM 0 HA ALA A 5 8.744 5.245 -1.264 1.00 72.43 H new ATOM 0 HB1 ALA A 5 9.216 3.941 0.783 1.00 33.44 H new ATOM 0 HB2 ALA A 5 7.484 4.318 0.625 1.00 33.44 H new ATOM 0 HB3 ALA A 5 8.079 2.686 0.237 1.00 33.44 H new ATOM 66 N LEU A 6 9.500 2.271 -2.393 1.00 1.11 N ATOM 67 CA LEU A 6 10.567 1.475 -2.990 1.00 51.10 C ATOM 68 C LEU A 6 11.040 2.095 -4.301 1.00 5.23 C ATOM 69 O LEU A 6 12.237 2.124 -4.590 1.00 72.01 O ATOM 70 CB LEU A 6 10.086 0.044 -3.234 1.00 63.42 C ATOM 71 CG LEU A 6 11.176 -0.991 -3.518 1.00 51.13 C ATOM 72 CD1 LEU A 6 10.638 -2.400 -3.324 1.00 31.01 C ATOM 73 CD2 LEU A 6 11.723 -0.816 -4.928 1.00 34.53 C ATOM 0 H LEU A 6 8.574 1.846 -2.451 1.00 1.11 H new ATOM 0 HA LEU A 6 11.406 1.456 -2.295 1.00 51.10 H new ATOM 0 HB2 LEU A 6 9.522 -0.282 -2.360 1.00 63.42 H new ATOM 0 HB3 LEU A 6 9.393 0.053 -4.076 1.00 63.42 H new ATOM 0 HG LEU A 6 11.991 -0.835 -2.811 1.00 51.13 H new ATOM 0 HD11 LEU A 6 11.428 -3.123 -3.530 1.00 31.01 H new ATOM 0 HD12 LEU A 6 10.296 -2.520 -2.296 1.00 31.01 H new ATOM 0 HD13 LEU A 6 9.805 -2.568 -4.006 1.00 31.01 H new ATOM 0 HD21 LEU A 6 12.497 -1.561 -5.113 1.00 34.53 H new ATOM 0 HD22 LEU A 6 10.916 -0.944 -5.650 1.00 34.53 H new ATOM 0 HD23 LEU A 6 12.147 0.183 -5.032 1.00 34.53 H new ATOM 85 N LYS A 7 10.094 2.593 -5.090 1.00 23.23 N ATOM 86 CA LYS A 7 10.413 3.216 -6.368 1.00 44.35 C ATOM 87 C LYS A 7 11.037 4.593 -6.162 1.00 60.00 C ATOM 88 O LYS A 7 11.922 5.004 -6.913 1.00 10.22 O ATOM 89 CB LYS A 7 9.153 3.339 -7.228 1.00 2.31 C ATOM 90 CG LYS A 7 8.703 2.024 -7.838 1.00 74.45 C ATOM 91 CD LYS A 7 7.577 2.229 -8.838 1.00 50.33 C ATOM 92 CE LYS A 7 6.235 1.804 -8.262 1.00 61.22 C ATOM 93 NZ LYS A 7 5.450 2.968 -7.767 1.00 12.11 N ATOM 0 H LYS A 7 9.099 2.577 -4.866 1.00 23.23 H new ATOM 0 HA LYS A 7 11.136 2.582 -6.882 1.00 44.35 H new ATOM 0 HB2 LYS A 7 8.345 3.742 -6.618 1.00 2.31 H new ATOM 0 HB3 LYS A 7 9.337 4.057 -8.028 1.00 2.31 H new ATOM 0 HG2 LYS A 7 9.547 1.544 -8.333 1.00 74.45 H new ATOM 0 HG3 LYS A 7 8.371 1.350 -7.048 1.00 74.45 H new ATOM 0 HD2 LYS A 7 7.533 3.279 -9.128 1.00 50.33 H new ATOM 0 HD3 LYS A 7 7.784 1.657 -9.742 1.00 50.33 H new ATOM 0 HE2 LYS A 7 5.662 1.278 -9.026 1.00 61.22 H new ATOM 0 HE3 LYS A 7 6.397 1.101 -7.445 1.00 61.22 H new ATOM 0 HZ1 LYS A 7 4.448 2.701 -7.685 1.00 12.11 H new ATOM 0 HZ2 LYS A 7 5.809 3.257 -6.835 1.00 12.11 H new ATOM 0 HZ3 LYS A 7 5.544 3.760 -8.435 1.00 12.11 H new ATOM 107 N LYS A 8 10.571 5.301 -5.139 1.00 2.03 N ATOM 108 CA LYS A 8 11.085 6.631 -4.831 1.00 34.51 C ATOM 109 C LYS A 8 12.397 6.542 -4.059 1.00 21.31 C ATOM 110 O LYS A 8 13.203 7.471 -4.078 1.00 2.33 O ATOM 111 CB LYS A 8 10.056 7.422 -4.020 1.00 30.45 C ATOM 112 CG LYS A 8 10.046 7.070 -2.542 1.00 71.20 C ATOM 113 CD LYS A 8 10.860 8.061 -1.727 1.00 63.43 C ATOM 114 CE LYS A 8 10.194 8.368 -0.395 1.00 31.30 C ATOM 115 NZ LYS A 8 10.583 9.708 0.124 1.00 2.10 N ATOM 0 H LYS A 8 9.838 4.976 -4.509 1.00 2.03 H new ATOM 0 HA LYS A 8 11.272 7.148 -5.772 1.00 34.51 H new ATOM 0 HB2 LYS A 8 10.260 8.487 -4.130 1.00 30.45 H new ATOM 0 HB3 LYS A 8 9.064 7.243 -4.434 1.00 30.45 H new ATOM 0 HG2 LYS A 8 9.019 7.055 -2.178 1.00 71.20 H new ATOM 0 HG3 LYS A 8 10.448 6.066 -2.403 1.00 71.20 H new ATOM 0 HD2 LYS A 8 11.857 7.657 -1.552 1.00 63.43 H new ATOM 0 HD3 LYS A 8 10.985 8.984 -2.294 1.00 63.43 H new ATOM 0 HE2 LYS A 8 9.111 8.324 -0.512 1.00 31.30 H new ATOM 0 HE3 LYS A 8 10.467 7.604 0.332 1.00 31.30 H new ATOM 0 HZ1 LYS A 8 10.108 9.879 1.033 1.00 2.10 H new ATOM 0 HZ2 LYS A 8 11.614 9.742 0.260 1.00 2.10 H new ATOM 0 HZ3 LYS A 8 10.299 10.440 -0.558 1.00 2.10 H new ATOM 129 N ALA A 9 12.605 5.417 -3.382 1.00 43.01 N ATOM 130 CA ALA A 9 13.822 5.206 -2.607 1.00 34.10 C ATOM 131 C ALA A 9 15.058 5.278 -3.496 1.00 25.40 C ATOM 132 O ALA A 9 16.161 5.554 -3.023 1.00 11.51 O ATOM 133 CB ALA A 9 13.763 3.866 -1.888 1.00 2.53 C ATOM 0 H ALA A 9 11.947 4.638 -3.355 1.00 43.01 H new ATOM 0 HA ALA A 9 13.894 6.001 -1.865 1.00 34.10 H new ATOM 0 HB1 ALA A 9 14.678 3.721 -1.313 1.00 2.53 H new ATOM 0 HB2 ALA A 9 12.905 3.851 -1.215 1.00 2.53 H new ATOM 0 HB3 ALA A 9 13.664 3.064 -2.620 1.00 2.53 H new ATOM 139 N LYS A 10 14.869 5.026 -4.787 1.00 30.22 N ATOM 140 CA LYS A 10 15.969 5.062 -5.743 1.00 52.14 C ATOM 141 C LYS A 10 16.738 6.375 -5.638 1.00 42.03 C ATOM 142 O LYS A 10 17.950 6.416 -5.853 1.00 32.40 O ATOM 143 CB LYS A 10 15.439 4.882 -7.168 1.00 21.32 C ATOM 144 CG LYS A 10 14.736 6.112 -7.716 1.00 31.55 C ATOM 145 CD LYS A 10 13.870 5.770 -8.917 1.00 4.31 C ATOM 146 CE LYS A 10 14.706 5.610 -10.178 1.00 55.00 C ATOM 147 NZ LYS A 10 13.882 5.750 -11.410 1.00 55.25 N ATOM 0 H LYS A 10 13.963 4.794 -5.195 1.00 30.22 H new ATOM 0 HA LYS A 10 16.649 4.243 -5.508 1.00 52.14 H new ATOM 0 HB2 LYS A 10 16.269 4.625 -7.826 1.00 21.32 H new ATOM 0 HB3 LYS A 10 14.747 4.040 -7.185 1.00 21.32 H new ATOM 0 HG2 LYS A 10 14.118 6.557 -6.936 1.00 31.55 H new ATOM 0 HG3 LYS A 10 15.477 6.859 -8.001 1.00 31.55 H new ATOM 0 HD2 LYS A 10 13.323 4.848 -8.722 1.00 4.31 H new ATOM 0 HD3 LYS A 10 13.128 6.554 -9.068 1.00 4.31 H new ATOM 0 HE2 LYS A 10 15.500 6.357 -10.185 1.00 55.00 H new ATOM 0 HE3 LYS A 10 15.188 4.633 -10.173 1.00 55.00 H new ATOM 0 HZ1 LYS A 10 14.488 5.635 -12.248 1.00 55.25 H new ATOM 0 HZ2 LYS A 10 13.140 5.021 -11.416 1.00 55.25 H new ATOM 0 HZ3 LYS A 10 13.442 6.692 -11.428 1.00 55.25 H new ATOM 161 N LYS A 11 16.027 7.447 -5.305 1.00 43.15 N ATOM 162 CA LYS A 11 16.643 8.762 -5.169 1.00 31.33 C ATOM 163 C LYS A 11 17.225 8.947 -3.771 1.00 13.40 C ATOM 164 O LYS A 11 18.176 9.703 -3.580 1.00 3.24 O ATOM 165 CB LYS A 11 15.617 9.860 -5.456 1.00 11.43 C ATOM 166 CG LYS A 11 16.124 11.260 -5.155 1.00 45.14 C ATOM 167 CD LYS A 11 15.043 12.305 -5.377 1.00 24.34 C ATOM 168 CE LYS A 11 13.889 12.127 -4.403 1.00 34.31 C ATOM 169 NZ LYS A 11 13.713 13.318 -3.527 1.00 51.10 N ATOM 0 H LYS A 11 15.023 7.431 -5.124 1.00 43.15 H new ATOM 0 HA LYS A 11 17.454 8.833 -5.894 1.00 31.33 H new ATOM 0 HB2 LYS A 11 15.324 9.806 -6.504 1.00 11.43 H new ATOM 0 HB3 LYS A 11 14.721 9.672 -4.864 1.00 11.43 H new ATOM 0 HG2 LYS A 11 16.471 11.308 -4.123 1.00 45.14 H new ATOM 0 HG3 LYS A 11 16.981 11.482 -5.790 1.00 45.14 H new ATOM 0 HD2 LYS A 11 15.469 13.301 -5.260 1.00 24.34 H new ATOM 0 HD3 LYS A 11 14.672 12.235 -6.399 1.00 24.34 H new ATOM 0 HE2 LYS A 11 12.969 11.946 -4.959 1.00 34.31 H new ATOM 0 HE3 LYS A 11 14.067 11.246 -3.786 1.00 34.31 H new ATOM 0 HZ1 LYS A 11 12.917 13.157 -2.878 1.00 51.10 H new ATOM 0 HZ2 LYS A 11 14.582 13.476 -2.977 1.00 51.10 H new ATOM 0 HZ3 LYS A 11 13.518 14.154 -4.113 1.00 51.10 H new ATOM 183 N GLY A 12 16.647 8.251 -2.797 1.00 33.02 N ATOM 184 CA GLY A 12 17.123 8.352 -1.430 1.00 15.45 C ATOM 185 C GLY A 12 18.264 7.398 -1.141 1.00 20.24 C ATOM 186 O GLY A 12 18.685 7.253 0.007 1.00 4.34 O ATOM 0 H GLY A 12 15.858 7.619 -2.930 1.00 33.02 H new ATOM 0 HA2 GLY A 12 17.450 9.374 -1.237 1.00 15.45 H new ATOM 0 HA3 GLY A 12 16.300 8.147 -0.746 1.00 15.45 H new ATOM 190 N ILE A 13 18.764 6.744 -2.183 1.00 65.23 N ATOM 191 CA ILE A 13 19.863 5.798 -2.035 1.00 65.32 C ATOM 192 C ILE A 13 21.043 6.434 -1.307 1.00 55.42 C ATOM 193 O ILE A 13 21.659 5.815 -0.442 1.00 30.35 O ATOM 194 CB ILE A 13 20.342 5.272 -3.401 1.00 75.25 C ATOM 195 CG1 ILE A 13 21.562 4.366 -3.225 1.00 71.11 C ATOM 196 CG2 ILE A 13 20.666 6.431 -4.331 1.00 51.44 C ATOM 197 CD1 ILE A 13 22.879 5.077 -3.445 1.00 31.33 C ATOM 0 H ILE A 13 18.426 6.852 -3.139 1.00 65.23 H new ATOM 0 HA ILE A 13 19.482 4.964 -1.446 1.00 65.32 H new ATOM 0 HB ILE A 13 19.540 4.686 -3.849 1.00 75.25 H new ATOM 0 HG12 ILE A 13 21.549 3.944 -2.220 1.00 71.11 H new ATOM 0 HG13 ILE A 13 21.488 3.531 -3.922 1.00 71.11 H new ATOM 0 HG21 ILE A 13 21.003 6.043 -5.292 1.00 51.44 H new ATOM 0 HG22 ILE A 13 19.774 7.040 -4.478 1.00 51.44 H new ATOM 0 HG23 ILE A 13 21.454 7.042 -3.890 1.00 51.44 H new ATOM 0 HD11 ILE A 13 23.700 4.374 -3.304 1.00 31.33 H new ATOM 0 HD12 ILE A 13 22.913 5.475 -4.459 1.00 31.33 H new ATOM 0 HD13 ILE A 13 22.975 5.895 -2.731 1.00 31.33 H new ATOM 209 N GLY A 14 21.350 7.678 -1.664 1.00 32.12 N ATOM 210 CA GLY A 14 22.453 8.379 -1.034 1.00 1.23 C ATOM 211 C GLY A 14 22.323 8.428 0.476 1.00 72.53 C ATOM 212 O GLY A 14 23.309 8.628 1.184 1.00 32.44 O ATOM 0 H GLY A 14 20.854 8.212 -2.378 1.00 32.12 H new ATOM 0 HA2 GLY A 14 23.390 7.889 -1.299 1.00 1.23 H new ATOM 0 HA3 GLY A 14 22.504 9.395 -1.424 1.00 1.23 H new ATOM 216 N ALA A 15 21.102 8.245 0.969 1.00 42.51 N ATOM 217 CA ALA A 15 20.847 8.269 2.404 1.00 73.03 C ATOM 218 C ALA A 15 21.272 6.959 3.059 1.00 42.33 C ATOM 219 O ALA A 15 21.497 6.902 4.268 1.00 55.22 O ATOM 220 CB ALA A 15 19.374 8.542 2.673 1.00 3.12 C ATOM 0 H ALA A 15 20.275 8.079 0.396 1.00 42.51 H new ATOM 0 HA ALA A 15 21.440 9.072 2.841 1.00 73.03 H new ATOM 0 HB1 ALA A 15 19.197 8.557 3.748 1.00 3.12 H new ATOM 0 HB2 ALA A 15 19.099 9.507 2.246 1.00 3.12 H new ATOM 0 HB3 ALA A 15 18.769 7.758 2.217 1.00 3.12 H new ATOM 226 N VAL A 16 21.381 5.908 2.253 1.00 60.23 N ATOM 227 CA VAL A 16 21.780 4.598 2.754 1.00 2.21 C ATOM 228 C VAL A 16 23.232 4.607 3.218 1.00 64.52 C ATOM 229 O VAL A 16 23.689 3.674 3.881 1.00 44.42 O ATOM 230 CB VAL A 16 21.602 3.508 1.681 1.00 54.02 C ATOM 231 CG1 VAL A 16 21.843 2.129 2.275 1.00 32.21 C ATOM 232 CG2 VAL A 16 20.216 3.595 1.059 1.00 30.11 C ATOM 0 H VAL A 16 21.199 5.938 1.250 1.00 60.23 H new ATOM 0 HA VAL A 16 21.132 4.372 3.601 1.00 2.21 H new ATOM 0 HB VAL A 16 22.339 3.672 0.895 1.00 54.02 H new ATOM 0 HG11 VAL A 16 21.713 1.372 1.502 1.00 32.21 H new ATOM 0 HG12 VAL A 16 22.858 2.075 2.669 1.00 32.21 H new ATOM 0 HG13 VAL A 16 21.131 1.951 3.081 1.00 32.21 H new ATOM 0 HG21 VAL A 16 20.107 2.818 0.303 1.00 30.11 H new ATOM 0 HG22 VAL A 16 19.461 3.457 1.833 1.00 30.11 H new ATOM 0 HG23 VAL A 16 20.086 4.573 0.595 1.00 30.11 H new ATOM 242 N LEU A 17 23.954 5.665 2.866 1.00 71.24 N ATOM 243 CA LEU A 17 25.356 5.796 3.246 1.00 22.11 C ATOM 244 C LEU A 17 25.564 7.006 4.151 1.00 41.34 C ATOM 245 O LEU A 17 26.519 7.059 4.927 1.00 75.33 O ATOM 246 CB LEU A 17 26.234 5.920 1.999 1.00 31.44 C ATOM 247 CG LEU A 17 27.466 5.015 1.954 1.00 41.43 C ATOM 248 CD1 LEU A 17 27.937 4.827 0.520 1.00 41.11 C ATOM 249 CD2 LEU A 17 28.583 5.591 2.812 1.00 15.45 C ATOM 0 H LEU A 17 23.591 6.445 2.318 1.00 71.24 H new ATOM 0 HA LEU A 17 25.643 4.900 3.797 1.00 22.11 H new ATOM 0 HB2 LEU A 17 25.620 5.708 1.124 1.00 31.44 H new ATOM 0 HB3 LEU A 17 26.565 6.955 1.913 1.00 31.44 H new ATOM 0 HG LEU A 17 27.192 4.040 2.357 1.00 41.43 H new ATOM 0 HD11 LEU A 17 28.814 4.180 0.507 1.00 41.11 H new ATOM 0 HD12 LEU A 17 27.141 4.370 -0.068 1.00 41.11 H new ATOM 0 HD13 LEU A 17 28.194 5.796 0.091 1.00 41.11 H new ATOM 0 HD21 LEU A 17 29.451 4.934 2.768 1.00 15.45 H new ATOM 0 HD22 LEU A 17 28.856 6.578 2.439 1.00 15.45 H new ATOM 0 HD23 LEU A 17 28.243 5.674 3.844 1.00 15.45 H new ATOM 261 N LYS A 18 24.663 7.978 4.047 1.00 63.51 N ATOM 262 CA LYS A 18 24.745 9.187 4.857 1.00 34.14 C ATOM 263 C LYS A 18 24.531 8.868 6.334 1.00 61.13 C ATOM 264 O LYS A 18 25.271 9.343 7.195 1.00 11.42 O ATOM 265 CB LYS A 18 23.706 10.209 4.390 1.00 1.33 C ATOM 266 CG LYS A 18 24.093 11.648 4.687 1.00 72.11 C ATOM 267 CD LYS A 18 23.019 12.620 4.227 1.00 22.03 C ATOM 268 CE LYS A 18 22.811 12.550 2.722 1.00 21.23 C ATOM 269 NZ LYS A 18 23.026 13.871 2.070 1.00 4.34 N ATOM 0 H LYS A 18 23.867 7.951 3.409 1.00 63.51 H new ATOM 0 HA LYS A 18 25.742 9.609 4.735 1.00 34.14 H new ATOM 0 HB2 LYS A 18 23.555 10.096 3.316 1.00 1.33 H new ATOM 0 HB3 LYS A 18 22.752 9.991 4.871 1.00 1.33 H new ATOM 0 HG2 LYS A 18 24.259 11.768 5.758 1.00 72.11 H new ATOM 0 HG3 LYS A 18 25.034 11.883 4.190 1.00 72.11 H new ATOM 0 HD2 LYS A 18 22.082 12.395 4.736 1.00 22.03 H new ATOM 0 HD3 LYS A 18 23.300 13.635 4.510 1.00 22.03 H new ATOM 0 HE2 LYS A 18 23.496 11.818 2.294 1.00 21.23 H new ATOM 0 HE3 LYS A 18 21.800 12.201 2.511 1.00 21.23 H new ATOM 0 HZ1 LYS A 18 22.875 13.781 1.045 1.00 4.34 H new ATOM 0 HZ2 LYS A 18 22.355 14.564 2.459 1.00 4.34 H new ATOM 0 HZ3 LYS A 18 23.999 14.193 2.249 1.00 4.34 H new ATOM 283 N VAL A 19 23.516 8.059 6.619 1.00 73.31 N ATOM 284 CA VAL A 19 23.207 7.674 7.991 1.00 52.01 C ATOM 285 C VAL A 19 24.007 6.446 8.411 1.00 43.51 C ATOM 286 O VAL A 19 24.351 6.287 9.583 1.00 35.41 O ATOM 287 CB VAL A 19 21.705 7.379 8.167 1.00 43.05 C ATOM 288 CG1 VAL A 19 20.898 8.667 8.113 1.00 40.11 C ATOM 289 CG2 VAL A 19 21.228 6.397 7.107 1.00 23.34 C ATOM 0 H VAL A 19 22.893 7.657 5.918 1.00 73.31 H new ATOM 0 HA VAL A 19 23.481 8.517 8.625 1.00 52.01 H new ATOM 0 HB VAL A 19 21.554 6.924 9.146 1.00 43.05 H new ATOM 0 HG11 VAL A 19 19.840 8.439 8.239 1.00 40.11 H new ATOM 0 HG12 VAL A 19 21.223 9.334 8.912 1.00 40.11 H new ATOM 0 HG13 VAL A 19 21.052 9.153 7.149 1.00 40.11 H new ATOM 0 HG21 VAL A 19 20.165 6.200 7.246 1.00 23.34 H new ATOM 0 HG22 VAL A 19 21.392 6.822 6.117 1.00 23.34 H new ATOM 0 HG23 VAL A 19 21.785 5.465 7.198 1.00 23.34 H new ATOM 299 N LEU A 20 24.302 5.581 7.447 1.00 44.40 N ATOM 300 CA LEU A 20 25.064 4.367 7.716 1.00 21.40 C ATOM 301 C LEU A 20 26.367 4.690 8.440 1.00 21.01 C ATOM 302 O LEU A 20 26.933 3.842 9.131 1.00 5.52 O ATOM 303 CB LEU A 20 25.363 3.629 6.410 1.00 73.41 C ATOM 304 CG LEU A 20 24.658 2.284 6.222 1.00 3.42 C ATOM 305 CD1 LEU A 20 25.240 1.241 7.164 1.00 54.22 C ATOM 306 CD2 LEU A 20 23.160 2.432 6.446 1.00 63.43 C ATOM 0 H LEU A 20 24.025 5.698 6.472 1.00 44.40 H new ATOM 0 HA LEU A 20 24.462 3.726 8.360 1.00 21.40 H new ATOM 0 HB2 LEU A 20 25.091 4.279 5.578 1.00 73.41 H new ATOM 0 HB3 LEU A 20 26.439 3.465 6.347 1.00 73.41 H new ATOM 0 HG LEU A 20 24.820 1.949 5.197 1.00 3.42 H new ATOM 0 HD11 LEU A 20 24.727 0.291 7.017 1.00 54.22 H new ATOM 0 HD12 LEU A 20 26.303 1.116 6.956 1.00 54.22 H new ATOM 0 HD13 LEU A 20 25.108 1.568 8.195 1.00 54.22 H new ATOM 0 HD21 LEU A 20 22.674 1.466 6.308 1.00 63.43 H new ATOM 0 HD22 LEU A 20 22.977 2.789 7.460 1.00 63.43 H new ATOM 0 HD23 LEU A 20 22.754 3.147 5.731 1.00 63.43 H new ATOM 318 N THR A 21 26.838 5.923 8.279 1.00 74.11 N ATOM 319 CA THR A 21 28.073 6.359 8.918 1.00 52.24 C ATOM 320 C THR A 21 27.924 6.397 10.434 1.00 11.42 C ATOM 321 O THR A 21 28.897 6.223 11.169 1.00 34.41 O ATOM 322 CB THR A 21 28.501 7.753 8.420 1.00 72.31 C ATOM 323 OG1 THR A 21 28.196 7.891 7.028 1.00 70.44 O ATOM 324 CG2 THR A 21 29.989 7.973 8.643 1.00 44.24 C ATOM 0 H THR A 21 26.382 6.637 7.711 1.00 74.11 H new ATOM 0 HA THR A 21 28.841 5.634 8.650 1.00 52.24 H new ATOM 0 HB THR A 21 27.950 8.503 8.988 1.00 72.31 H new ATOM 0 HG1 THR A 21 27.329 8.336 6.926 1.00 70.44 H new ATOM 0 HG21 THR A 21 30.268 8.964 8.284 1.00 44.24 H new ATOM 0 HG22 THR A 21 30.213 7.896 9.707 1.00 44.24 H new ATOM 0 HG23 THR A 21 30.554 7.217 8.098 1.00 44.24 H new ATOM 332 N THR A 22 26.699 6.626 10.899 1.00 44.45 N ATOM 333 CA THR A 22 26.423 6.688 12.328 1.00 22.12 C ATOM 334 C THR A 22 26.970 5.460 13.047 1.00 34.30 C ATOM 335 O THR A 22 27.438 5.549 14.181 1.00 15.23 O ATOM 336 CB THR A 22 24.912 6.800 12.604 1.00 11.21 C ATOM 337 OG1 THR A 22 24.234 5.645 12.098 1.00 63.23 O ATOM 338 CG2 THR A 22 24.336 8.054 11.963 1.00 64.35 C ATOM 0 H THR A 22 25.882 6.772 10.305 1.00 44.45 H new ATOM 0 HA THR A 22 26.921 7.580 12.708 1.00 22.12 H new ATOM 0 HB THR A 22 24.766 6.863 13.682 1.00 11.21 H new ATOM 0 HG1 THR A 22 23.837 5.854 11.227 1.00 63.23 H new ATOM 0 HG21 THR A 22 23.268 8.111 12.172 1.00 64.35 H new ATOM 0 HG22 THR A 22 24.833 8.933 12.372 1.00 64.35 H new ATOM 0 HG23 THR A 22 24.494 8.017 10.885 1.00 64.35 H new ATOM 346 N GLY A 23 26.907 4.312 12.379 1.00 65.13 N ATOM 347 CA GLY A 23 27.400 3.082 12.970 1.00 64.40 C ATOM 348 C GLY A 23 28.683 2.600 12.321 1.00 33.40 C ATOM 349 O GLY A 23 29.367 1.726 12.855 1.00 61.42 O ATOM 0 H GLY A 23 26.523 4.212 11.439 1.00 65.13 H new ATOM 0 HA2 GLY A 23 27.572 3.238 14.035 1.00 64.40 H new ATOM 0 HA3 GLY A 23 26.638 2.308 12.880 1.00 64.40 H new ATOM 353 N LEU A 24 29.009 3.168 11.166 1.00 41.33 N ATOM 354 CA LEU A 24 30.218 2.790 10.441 1.00 12.35 C ATOM 355 C LEU A 24 31.354 3.766 10.731 1.00 12.11 C ATOM 356 O LEU A 24 32.393 3.383 11.268 1.00 11.14 O ATOM 357 CB LEU A 24 29.941 2.744 8.938 1.00 63.43 C ATOM 358 CG LEU A 24 31.016 2.077 8.078 1.00 34.41 C ATOM 359 CD1 LEU A 24 30.394 1.443 6.843 1.00 31.34 C ATOM 360 CD2 LEU A 24 32.084 3.085 7.682 1.00 53.45 C ATOM 0 H LEU A 24 28.454 3.892 10.711 1.00 41.33 H new ATOM 0 HA LEU A 24 30.520 1.799 10.779 1.00 12.35 H new ATOM 0 HB2 LEU A 24 28.999 2.220 8.778 1.00 63.43 H new ATOM 0 HB3 LEU A 24 29.802 3.765 8.583 1.00 63.43 H new ATOM 0 HG LEU A 24 31.488 1.290 8.666 1.00 34.41 H new ATOM 0 HD11 LEU A 24 31.174 0.973 6.243 1.00 31.34 H new ATOM 0 HD12 LEU A 24 29.667 0.690 7.147 1.00 31.34 H new ATOM 0 HD13 LEU A 24 29.895 2.211 6.252 1.00 31.34 H new ATOM 0 HD21 LEU A 24 32.840 2.593 7.071 1.00 53.45 H new ATOM 0 HD22 LEU A 24 31.627 3.894 7.112 1.00 53.45 H new ATOM 0 HD23 LEU A 24 32.551 3.492 8.579 1.00 53.45 H new TER 372 LEU A 24