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+ 137:sc= 0.0114 (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+ -163:sc= -0.436 (180deg=-0.71) 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 69:sc= 0.678 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.065 1.144 -0.863 1.00 63.23 N ATOM 2 CA GLY A 1 2.361 -0.057 -1.623 1.00 35.02 C ATOM 3 C GLY A 1 1.423 -0.244 -2.799 1.00 32.41 C ATOM 4 O GLY A 1 0.225 0.023 -2.695 1.00 22.41 O ATOM 0 H1 GLY A 1 2.117 0.933 0.154 1.00 63.23 H new ATOM 0 H2 GLY A 1 2.757 1.884 -1.099 1.00 63.23 H new ATOM 0 H3 GLY A 1 1.108 1.477 -1.099 1.00 63.23 H new ATOM 0 HA2 GLY A 1 3.388 -0.010 -1.985 1.00 35.02 H new ATOM 0 HA3 GLY A 1 2.294 -0.925 -0.967 1.00 35.02 H new ATOM 8 N ILE A 2 1.968 -0.703 -3.921 1.00 14.32 N ATOM 9 CA ILE A 2 1.171 -0.924 -5.121 1.00 60.42 C ATOM 10 C ILE A 2 0.050 -1.924 -4.860 1.00 35.02 C ATOM 11 O ILE A 2 -0.954 -1.947 -5.571 1.00 62.44 O ATOM 12 CB ILE A 2 2.039 -1.436 -6.286 1.00 32.50 C ATOM 13 CG1 ILE A 2 3.018 -0.351 -6.737 1.00 3.24 C ATOM 14 CG2 ILE A 2 1.160 -1.879 -7.446 1.00 70.33 C ATOM 15 CD1 ILE A 2 4.029 -0.833 -7.753 1.00 25.41 C ATOM 0 H ILE A 2 2.957 -0.929 -4.024 1.00 14.32 H new ATOM 0 HA ILE A 2 0.739 0.039 -5.395 1.00 60.42 H new ATOM 0 HB ILE A 2 2.613 -2.296 -5.941 1.00 32.50 H new ATOM 0 HG12 ILE A 2 2.456 0.480 -7.162 1.00 3.24 H new ATOM 0 HG13 ILE A 2 3.547 0.035 -5.865 1.00 3.24 H new ATOM 0 HG21 ILE A 2 1.788 -2.238 -8.262 1.00 70.33 H new ATOM 0 HG22 ILE A 2 0.499 -2.681 -7.116 1.00 70.33 H new ATOM 0 HG23 ILE A 2 0.562 -1.036 -7.792 1.00 70.33 H new ATOM 0 HD11 ILE A 2 4.690 -0.011 -8.027 1.00 25.41 H new ATOM 0 HD12 ILE A 2 4.617 -1.644 -7.324 1.00 25.41 H new ATOM 0 HD13 ILE A 2 3.509 -1.192 -8.641 1.00 25.41 H new ATOM 27 N GLY A 3 0.227 -2.749 -3.832 1.00 14.32 N ATOM 28 CA GLY A 3 -0.779 -3.738 -3.493 1.00 72.41 C ATOM 29 C GLY A 3 -2.167 -3.140 -3.381 1.00 53.34 C ATOM 30 O GLY A 3 -3.167 -3.823 -3.605 1.00 23.34 O ATOM 0 H GLY A 3 1.049 -2.750 -3.228 1.00 14.32 H new ATOM 0 HA2 GLY A 3 -0.784 -4.521 -4.252 1.00 72.41 H new ATOM 0 HA3 GLY A 3 -0.514 -4.212 -2.548 1.00 72.41 H new ATOM 34 N LYS A 4 -2.231 -1.859 -3.033 1.00 73.03 N ATOM 35 CA LYS A 4 -3.507 -1.167 -2.891 1.00 42.15 C ATOM 36 C LYS A 4 -3.985 -0.627 -4.235 1.00 51.33 C ATOM 37 O LYS A 4 -5.187 -0.544 -4.490 1.00 62.02 O ATOM 38 CB LYS A 4 -3.379 -0.021 -1.885 1.00 55.12 C ATOM 39 CG LYS A 4 -2.367 1.036 -2.292 1.00 32.11 C ATOM 40 CD LYS A 4 -3.026 2.390 -2.496 1.00 21.14 C ATOM 41 CE LYS A 4 -2.722 3.336 -1.344 1.00 52.44 C ATOM 42 NZ LYS A 4 -3.948 4.024 -0.854 1.00 15.15 N ATOM 0 H LYS A 4 -1.414 -1.279 -2.844 1.00 73.03 H new ATOM 0 HA LYS A 4 -4.242 -1.883 -2.525 1.00 42.15 H new ATOM 0 HB2 LYS A 4 -4.353 0.451 -1.759 1.00 55.12 H new ATOM 0 HB3 LYS A 4 -3.095 -0.430 -0.915 1.00 55.12 H new ATOM 0 HG2 LYS A 4 -1.596 1.117 -1.526 1.00 32.11 H new ATOM 0 HG3 LYS A 4 -1.870 0.730 -3.213 1.00 32.11 H new ATOM 0 HD2 LYS A 4 -2.677 2.829 -3.431 1.00 21.14 H new ATOM 0 HD3 LYS A 4 -4.104 2.261 -2.588 1.00 21.14 H new ATOM 0 HE2 LYS A 4 -2.267 2.778 -0.526 1.00 52.44 H new ATOM 0 HE3 LYS A 4 -1.993 4.079 -1.667 1.00 52.44 H new ATOM 0 HZ1 LYS A 4 -3.699 4.660 -0.069 1.00 15.15 H new ATOM 0 HZ2 LYS A 4 -4.368 4.577 -1.628 1.00 15.15 H new ATOM 0 HZ3 LYS A 4 -4.634 3.316 -0.522 1.00 15.15 H new ATOM 56 N PHE A 5 -3.037 -0.262 -5.092 1.00 53.53 N ATOM 57 CA PHE A 5 -3.362 0.270 -6.411 1.00 14.23 C ATOM 58 C PHE A 5 -3.974 -0.811 -7.297 1.00 51.54 C ATOM 59 O PHE A 5 -4.935 -0.561 -8.027 1.00 64.10 O ATOM 60 CB PHE A 5 -2.109 0.843 -7.076 1.00 73.12 C ATOM 61 CG PHE A 5 -2.388 1.549 -8.372 1.00 13.30 C ATOM 62 CD1 PHE A 5 -3.659 2.019 -8.660 1.00 54.52 C ATOM 63 CD2 PHE A 5 -1.379 1.744 -9.302 1.00 35.44 C ATOM 64 CE1 PHE A 5 -3.919 2.669 -9.852 1.00 61.02 C ATOM 65 CE2 PHE A 5 -1.633 2.393 -10.495 1.00 61.12 C ATOM 66 CZ PHE A 5 -2.904 2.857 -10.770 1.00 52.13 C ATOM 0 H PHE A 5 -2.038 -0.325 -4.897 1.00 53.53 H new ATOM 0 HA PHE A 5 -4.094 1.068 -6.284 1.00 14.23 H new ATOM 0 HB2 PHE A 5 -1.628 1.539 -6.388 1.00 73.12 H new ATOM 0 HB3 PHE A 5 -1.401 0.034 -7.257 1.00 73.12 H new ATOM 0 HD1 PHE A 5 -4.456 1.876 -7.945 1.00 54.52 H new ATOM 0 HD2 PHE A 5 -0.383 1.384 -9.092 1.00 35.44 H new ATOM 0 HE1 PHE A 5 -4.914 3.029 -10.065 1.00 61.02 H new ATOM 0 HE2 PHE A 5 -0.838 2.537 -11.212 1.00 61.12 H new ATOM 0 HZ PHE A 5 -3.104 3.366 -11.701 1.00 52.13 H new ATOM 76 N LEU A 6 -3.411 -2.012 -7.229 1.00 42.34 N ATOM 77 CA LEU A 6 -3.899 -3.132 -8.026 1.00 13.01 C ATOM 78 C LEU A 6 -5.155 -3.735 -7.405 1.00 12.01 C ATOM 79 O LEU A 6 -6.043 -4.212 -8.112 1.00 30.32 O ATOM 80 CB LEU A 6 -2.815 -4.203 -8.154 1.00 20.40 C ATOM 81 CG LEU A 6 -2.952 -5.159 -9.340 1.00 40.52 C ATOM 82 CD1 LEU A 6 -4.147 -6.079 -9.149 1.00 54.00 C ATOM 83 CD2 LEU A 6 -3.079 -4.379 -10.641 1.00 14.22 C ATOM 0 H LEU A 6 -2.616 -2.235 -6.630 1.00 42.34 H new ATOM 0 HA LEU A 6 -4.150 -2.758 -9.019 1.00 13.01 H new ATOM 0 HB2 LEU A 6 -1.848 -3.706 -8.224 1.00 20.40 H new ATOM 0 HB3 LEU A 6 -2.805 -4.793 -7.237 1.00 20.40 H new ATOM 0 HG LEU A 6 -2.053 -5.773 -9.393 1.00 40.52 H new ATOM 0 HD11 LEU A 6 -4.228 -6.752 -10.003 1.00 54.00 H new ATOM 0 HD12 LEU A 6 -4.015 -6.663 -8.238 1.00 54.00 H new ATOM 0 HD13 LEU A 6 -5.056 -5.483 -9.069 1.00 54.00 H new ATOM 0 HD21 LEU A 6 -3.176 -5.075 -11.474 1.00 14.22 H new ATOM 0 HD22 LEU A 6 -3.961 -3.740 -10.598 1.00 14.22 H new ATOM 0 HD23 LEU A 6 -2.191 -3.763 -10.784 1.00 14.22 H new ATOM 95 N LYS A 7 -5.224 -3.708 -6.078 1.00 72.22 N ATOM 96 CA LYS A 7 -6.372 -4.249 -5.360 1.00 55.43 C ATOM 97 C LYS A 7 -7.567 -3.305 -5.455 1.00 41.51 C ATOM 98 O LYS A 7 -8.708 -3.743 -5.604 1.00 43.22 O ATOM 99 CB LYS A 7 -6.015 -4.490 -3.892 1.00 43.40 C ATOM 100 CG LYS A 7 -7.133 -5.134 -3.091 1.00 52.42 C ATOM 101 CD LYS A 7 -7.408 -4.372 -1.805 1.00 62.51 C ATOM 102 CE LYS A 7 -8.123 -3.058 -2.077 1.00 73.12 C ATOM 103 NZ LYS A 7 -8.849 -2.562 -0.875 1.00 23.21 N ATOM 0 H LYS A 7 -4.498 -3.317 -5.478 1.00 72.22 H new ATOM 0 HA LYS A 7 -6.643 -5.198 -5.822 1.00 55.43 H new ATOM 0 HB2 LYS A 7 -5.131 -5.126 -3.842 1.00 43.40 H new ATOM 0 HB3 LYS A 7 -5.750 -3.539 -3.430 1.00 43.40 H new ATOM 0 HG2 LYS A 7 -8.040 -5.170 -3.695 1.00 52.42 H new ATOM 0 HG3 LYS A 7 -6.866 -6.164 -2.855 1.00 52.42 H new ATOM 0 HD2 LYS A 7 -8.015 -4.986 -1.140 1.00 62.51 H new ATOM 0 HD3 LYS A 7 -6.468 -4.176 -1.289 1.00 62.51 H new ATOM 0 HE2 LYS A 7 -7.398 -2.310 -2.398 1.00 73.12 H new ATOM 0 HE3 LYS A 7 -8.828 -3.191 -2.898 1.00 73.12 H new ATOM 0 HZ1 LYS A 7 -9.323 -1.665 -1.102 1.00 23.21 H new ATOM 0 HZ2 LYS A 7 -9.558 -3.264 -0.584 1.00 23.21 H new ATOM 0 HZ3 LYS A 7 -8.173 -2.410 -0.099 1.00 23.21 H new ATOM 117 N LYS A 8 -7.297 -2.006 -5.369 1.00 33.30 N ATOM 118 CA LYS A 8 -8.349 -0.999 -5.448 1.00 22.22 C ATOM 119 C LYS A 8 -8.711 -0.703 -6.900 1.00 22.04 C ATOM 120 O LYS A 8 -9.785 -0.175 -7.186 1.00 3.31 O ATOM 121 CB LYS A 8 -7.904 0.288 -4.749 1.00 71.31 C ATOM 122 CG LYS A 8 -8.920 1.413 -4.844 1.00 3.23 C ATOM 123 CD LYS A 8 -10.253 1.014 -4.234 1.00 70.11 C ATOM 124 CE LYS A 8 -11.393 1.185 -5.226 1.00 70.45 C ATOM 125 NZ LYS A 8 -12.321 2.277 -4.823 1.00 1.12 N ATOM 0 H LYS A 8 -6.359 -1.626 -5.245 1.00 33.30 H new ATOM 0 HA LYS A 8 -9.233 -1.392 -4.945 1.00 22.22 H new ATOM 0 HB2 LYS A 8 -7.710 0.073 -3.698 1.00 71.31 H new ATOM 0 HB3 LYS A 8 -6.963 0.622 -5.185 1.00 71.31 H new ATOM 0 HG2 LYS A 8 -8.535 2.296 -4.334 1.00 3.23 H new ATOM 0 HG3 LYS A 8 -9.065 1.687 -5.889 1.00 3.23 H new ATOM 0 HD2 LYS A 8 -10.208 -0.024 -3.905 1.00 70.11 H new ATOM 0 HD3 LYS A 8 -10.445 1.620 -3.349 1.00 70.11 H new ATOM 0 HE2 LYS A 8 -10.985 1.401 -6.214 1.00 70.45 H new ATOM 0 HE3 LYS A 8 -11.947 0.250 -5.307 1.00 70.45 H new ATOM 0 HZ1 LYS A 8 -13.217 2.180 -5.342 1.00 1.12 H new ATOM 0 HZ2 LYS A 8 -12.505 2.217 -3.801 1.00 1.12 H new ATOM 0 HZ3 LYS A 8 -11.891 3.198 -5.044 1.00 1.12 H new ATOM 139 N ALA A 9 -7.808 -1.048 -7.812 1.00 72.10 N ATOM 140 CA ALA A 9 -8.035 -0.822 -9.234 1.00 64.21 C ATOM 141 C ALA A 9 -9.309 -1.515 -9.704 1.00 61.40 C ATOM 142 O ALA A 9 -9.853 -1.190 -10.760 1.00 5.44 O ATOM 143 CB ALA A 9 -6.840 -1.306 -10.042 1.00 45.11 C ATOM 0 H ALA A 9 -6.913 -1.485 -7.592 1.00 72.10 H new ATOM 0 HA ALA A 9 -8.157 0.250 -9.391 1.00 64.21 H new ATOM 0 HB1 ALA A 9 -7.023 -1.131 -11.102 1.00 45.11 H new ATOM 0 HB2 ALA A 9 -5.947 -0.762 -9.733 1.00 45.11 H new ATOM 0 HB3 ALA A 9 -6.692 -2.372 -9.870 1.00 45.11 H new ATOM 149 N LYS A 10 -9.781 -2.474 -8.914 1.00 70.03 N ATOM 150 CA LYS A 10 -10.992 -3.214 -9.248 1.00 52.14 C ATOM 151 C LYS A 10 -12.067 -2.280 -9.795 1.00 50.12 C ATOM 152 O LYS A 10 -12.525 -2.438 -10.927 1.00 61.41 O ATOM 153 CB LYS A 10 -11.521 -3.951 -8.016 1.00 2.34 C ATOM 154 CG LYS A 10 -11.571 -5.459 -8.184 1.00 22.43 C ATOM 155 CD LYS A 10 -12.332 -5.856 -9.438 1.00 2.13 C ATOM 156 CE LYS A 10 -13.408 -6.887 -9.134 1.00 61.11 C ATOM 157 NZ LYS A 10 -13.941 -7.514 -10.375 1.00 54.21 N ATOM 0 H LYS A 10 -9.343 -2.757 -8.037 1.00 70.03 H new ATOM 0 HA LYS A 10 -10.741 -3.942 -10.019 1.00 52.14 H new ATOM 0 HB2 LYS A 10 -10.890 -3.710 -7.160 1.00 2.34 H new ATOM 0 HB3 LYS A 10 -12.522 -3.586 -7.787 1.00 2.34 H new ATOM 0 HG2 LYS A 10 -10.556 -5.854 -8.233 1.00 22.43 H new ATOM 0 HG3 LYS A 10 -12.046 -5.908 -7.312 1.00 22.43 H new ATOM 0 HD2 LYS A 10 -12.789 -4.972 -9.883 1.00 2.13 H new ATOM 0 HD3 LYS A 10 -11.637 -6.260 -10.174 1.00 2.13 H new ATOM 0 HE2 LYS A 10 -12.997 -7.660 -8.484 1.00 61.11 H new ATOM 0 HE3 LYS A 10 -14.223 -6.411 -8.588 1.00 61.11 H new ATOM 0 HZ1 LYS A 10 -14.672 -8.211 -10.126 1.00 54.21 H new ATOM 0 HZ2 LYS A 10 -14.356 -6.780 -10.984 1.00 54.21 H new ATOM 0 HZ3 LYS A 10 -13.168 -7.990 -10.883 1.00 54.21 H new ATOM 171 N LYS A 11 -12.465 -1.305 -8.985 1.00 50.10 N ATOM 172 CA LYS A 11 -13.484 -0.343 -9.388 1.00 0.12 C ATOM 173 C LYS A 11 -12.931 1.079 -9.361 1.00 32.53 C ATOM 174 O LYS A 11 -12.565 1.633 -10.396 1.00 75.44 O ATOM 175 CB LYS A 11 -14.703 -0.445 -8.468 1.00 70.03 C ATOM 176 CG LYS A 11 -15.525 -1.704 -8.685 1.00 41.34 C ATOM 177 CD LYS A 11 -16.043 -2.265 -7.372 1.00 12.22 C ATOM 178 CE LYS A 11 -15.003 -3.140 -6.690 1.00 64.14 C ATOM 179 NZ LYS A 11 -15.601 -3.976 -5.613 1.00 4.24 N ATOM 0 H LYS A 11 -12.097 -1.160 -8.045 1.00 50.10 H new ATOM 0 HA LYS A 11 -13.786 -0.577 -10.409 1.00 0.12 H new ATOM 0 HB2 LYS A 11 -14.369 -0.414 -7.431 1.00 70.03 H new ATOM 0 HB3 LYS A 11 -15.340 0.426 -8.624 1.00 70.03 H new ATOM 0 HG2 LYS A 11 -16.365 -1.482 -9.343 1.00 41.34 H new ATOM 0 HG3 LYS A 11 -14.916 -2.455 -9.188 1.00 41.34 H new ATOM 0 HD2 LYS A 11 -16.321 -1.445 -6.710 1.00 12.22 H new ATOM 0 HD3 LYS A 11 -16.946 -2.847 -7.555 1.00 12.22 H new ATOM 0 HE2 LYS A 11 -14.530 -3.785 -7.430 1.00 64.14 H new ATOM 0 HE3 LYS A 11 -14.219 -2.511 -6.268 1.00 64.14 H new ATOM 0 HZ1 LYS A 11 -14.860 -4.558 -5.173 1.00 4.24 H new ATOM 0 HZ2 LYS A 11 -16.030 -3.360 -4.893 1.00 4.24 H new ATOM 0 HZ3 LYS A 11 -16.331 -4.595 -6.019 1.00 4.24 H new ATOM 193 N GLY A 12 -12.872 1.663 -8.168 1.00 11.31 N ATOM 194 CA GLY A 12 -12.361 3.014 -8.029 1.00 13.54 C ATOM 195 C GLY A 12 -10.859 3.089 -8.217 1.00 71.32 C ATOM 196 O GLY A 12 -10.109 3.184 -7.245 1.00 40.23 O ATOM 0 H GLY A 12 -13.169 1.225 -7.296 1.00 11.31 H new ATOM 0 HA2 GLY A 12 -12.848 3.660 -8.759 1.00 13.54 H new ATOM 0 HA3 GLY A 12 -12.620 3.397 -7.042 1.00 13.54 H new ATOM 200 N ILE A 13 -10.419 3.043 -9.470 1.00 3.11 N ATOM 201 CA ILE A 13 -8.996 3.105 -9.782 1.00 12.32 C ATOM 202 C ILE A 13 -8.570 4.529 -10.124 1.00 73.24 C ATOM 203 O ILE A 13 -7.469 4.958 -9.782 1.00 13.00 O ATOM 204 CB ILE A 13 -8.636 2.177 -10.957 1.00 34.12 C ATOM 205 CG1 ILE A 13 -7.122 1.969 -11.026 1.00 11.21 C ATOM 206 CG2 ILE A 13 -9.158 2.752 -12.265 1.00 42.22 C ATOM 207 CD1 ILE A 13 -6.440 2.837 -12.060 1.00 5.45 C ATOM 0 H ILE A 13 -11.027 2.963 -10.285 1.00 3.11 H new ATOM 0 HA ILE A 13 -8.463 2.773 -8.891 1.00 12.32 H new ATOM 0 HB ILE A 13 -9.109 1.209 -10.794 1.00 34.12 H new ATOM 0 HG12 ILE A 13 -6.690 2.176 -10.047 1.00 11.21 H new ATOM 0 HG13 ILE A 13 -6.917 0.922 -11.250 1.00 11.21 H new ATOM 0 HG21 ILE A 13 -8.896 2.085 -13.086 1.00 42.22 H new ATOM 0 HG22 ILE A 13 -10.242 2.853 -12.211 1.00 42.22 H new ATOM 0 HG23 ILE A 13 -8.711 3.731 -12.436 1.00 42.22 H new ATOM 0 HD11 ILE A 13 -5.369 2.637 -12.054 1.00 5.45 H new ATOM 0 HD12 ILE A 13 -6.845 2.613 -13.047 1.00 5.45 H new ATOM 0 HD13 ILE A 13 -6.614 3.887 -11.826 1.00 5.45 H new ATOM 219 N GLY A 14 -9.452 5.258 -10.802 1.00 30.10 N ATOM 220 CA GLY A 14 -9.150 6.627 -11.178 1.00 62.53 C ATOM 221 C GLY A 14 -8.666 7.457 -10.006 1.00 72.10 C ATOM 222 O GLY A 14 -8.009 8.481 -10.191 1.00 75.02 O ATOM 0 H GLY A 14 -10.370 4.925 -11.097 1.00 30.10 H new ATOM 0 HA2 GLY A 14 -8.389 6.627 -11.958 1.00 62.53 H new ATOM 0 HA3 GLY A 14 -10.041 7.089 -11.603 1.00 62.53 H new ATOM 226 N ALA A 15 -8.993 7.016 -8.796 1.00 22.33 N ATOM 227 CA ALA A 15 -8.587 7.725 -7.589 1.00 1.12 C ATOM 228 C ALA A 15 -7.182 7.317 -7.159 1.00 1.54 C ATOM 229 O ALA A 15 -6.361 8.163 -6.801 1.00 74.22 O ATOM 230 CB ALA A 15 -9.580 7.467 -6.466 1.00 15.23 C ATOM 0 H ALA A 15 -9.538 6.171 -8.626 1.00 22.33 H new ATOM 0 HA ALA A 15 -8.575 8.792 -7.811 1.00 1.12 H new ATOM 0 HB1 ALA A 15 -9.264 8.003 -5.571 1.00 15.23 H new ATOM 0 HB2 ALA A 15 -10.568 7.815 -6.767 1.00 15.23 H new ATOM 0 HB3 ALA A 15 -9.620 6.399 -6.254 1.00 15.23 H new ATOM 236 N VAL A 16 -6.911 6.017 -7.195 1.00 21.43 N ATOM 237 CA VAL A 16 -5.604 5.497 -6.809 1.00 34.11 C ATOM 238 C VAL A 16 -4.521 5.958 -7.778 1.00 15.12 C ATOM 239 O VAL A 16 -3.519 6.547 -7.371 1.00 62.31 O ATOM 240 CB VAL A 16 -5.607 3.958 -6.754 1.00 22.44 C ATOM 241 CG1 VAL A 16 -4.502 3.454 -5.837 1.00 50.41 C ATOM 242 CG2 VAL A 16 -6.964 3.443 -6.298 1.00 51.34 C ATOM 0 H VAL A 16 -7.579 5.304 -7.488 1.00 21.43 H new ATOM 0 HA VAL A 16 -5.388 5.889 -5.815 1.00 34.11 H new ATOM 0 HB VAL A 16 -5.417 3.576 -7.757 1.00 22.44 H new ATOM 0 HG11 VAL A 16 -4.520 2.364 -5.811 1.00 50.41 H new ATOM 0 HG12 VAL A 16 -3.536 3.792 -6.211 1.00 50.41 H new ATOM 0 HG13 VAL A 16 -4.658 3.844 -4.831 1.00 50.41 H new ATOM 0 HG21 VAL A 16 -6.947 2.354 -6.265 1.00 51.34 H new ATOM 0 HG22 VAL A 16 -7.186 3.833 -5.305 1.00 51.34 H new ATOM 0 HG23 VAL A 16 -7.732 3.773 -6.997 1.00 51.34 H new ATOM 252 N LEU A 17 -4.730 5.688 -9.062 1.00 20.45 N ATOM 253 CA LEU A 17 -3.771 6.075 -10.091 1.00 14.44 C ATOM 254 C LEU A 17 -3.579 7.588 -10.113 1.00 51.42 C ATOM 255 O LEU A 17 -2.510 8.084 -10.469 1.00 3.22 O ATOM 256 CB LEU A 17 -4.242 5.589 -11.463 1.00 5.04 C ATOM 257 CG LEU A 17 -4.995 6.611 -12.315 1.00 65.12 C ATOM 258 CD1 LEU A 17 -4.018 7.485 -13.088 1.00 34.45 C ATOM 259 CD2 LEU A 17 -5.953 5.909 -13.266 1.00 42.15 C ATOM 0 H LEU A 17 -5.555 5.203 -9.415 1.00 20.45 H new ATOM 0 HA LEU A 17 -2.814 5.609 -9.856 1.00 14.44 H new ATOM 0 HB2 LEU A 17 -3.372 5.249 -12.024 1.00 5.04 H new ATOM 0 HB3 LEU A 17 -4.886 4.722 -11.318 1.00 5.04 H new ATOM 0 HG LEU A 17 -5.577 7.251 -11.652 1.00 65.12 H new ATOM 0 HD11 LEU A 17 -4.572 8.206 -13.689 1.00 34.45 H new ATOM 0 HD12 LEU A 17 -3.372 8.015 -12.388 1.00 34.45 H new ATOM 0 HD13 LEU A 17 -3.409 6.860 -13.741 1.00 34.45 H new ATOM 0 HD21 LEU A 17 -6.481 6.651 -13.865 1.00 42.15 H new ATOM 0 HD22 LEU A 17 -5.392 5.245 -13.923 1.00 42.15 H new ATOM 0 HD23 LEU A 17 -6.674 5.327 -12.692 1.00 42.15 H new ATOM 271 N LYS A 18 -4.621 8.318 -9.729 1.00 72.23 N ATOM 272 CA LYS A 18 -4.567 9.775 -9.702 1.00 34.44 C ATOM 273 C LYS A 18 -3.556 10.262 -8.669 1.00 12.21 C ATOM 274 O LYS A 18 -2.729 11.127 -8.956 1.00 2.51 O ATOM 275 CB LYS A 18 -5.950 10.351 -9.388 1.00 72.35 C ATOM 276 CG LYS A 18 -5.926 11.824 -9.021 1.00 12.24 C ATOM 277 CD LYS A 18 -7.309 12.327 -8.643 1.00 14.20 C ATOM 278 CE LYS A 18 -8.323 12.049 -9.742 1.00 70.03 C ATOM 279 NZ LYS A 18 -9.664 12.606 -9.414 1.00 14.12 N ATOM 0 H LYS A 18 -5.514 7.924 -9.432 1.00 72.23 H new ATOM 0 HA LYS A 18 -4.251 10.121 -10.686 1.00 34.44 H new ATOM 0 HB2 LYS A 18 -6.598 10.211 -10.254 1.00 72.35 H new ATOM 0 HB3 LYS A 18 -6.391 9.787 -8.566 1.00 72.35 H new ATOM 0 HG2 LYS A 18 -5.240 11.981 -8.188 1.00 12.24 H new ATOM 0 HG3 LYS A 18 -5.544 12.403 -9.862 1.00 12.24 H new ATOM 0 HD2 LYS A 18 -7.632 11.847 -7.719 1.00 14.20 H new ATOM 0 HD3 LYS A 18 -7.267 13.399 -8.448 1.00 14.20 H new ATOM 0 HE2 LYS A 18 -7.970 12.480 -10.679 1.00 70.03 H new ATOM 0 HE3 LYS A 18 -8.405 10.973 -9.897 1.00 70.03 H new ATOM 0 HZ1 LYS A 18 -10.326 12.395 -10.188 1.00 14.12 H new ATOM 0 HZ2 LYS A 18 -10.013 12.176 -8.533 1.00 14.12 H new ATOM 0 HZ3 LYS A 18 -9.591 13.636 -9.291 1.00 14.12 H new ATOM 293 N VAL A 19 -3.627 9.700 -7.466 1.00 55.43 N ATOM 294 CA VAL A 19 -2.716 10.076 -6.392 1.00 15.22 C ATOM 295 C VAL A 19 -1.379 9.357 -6.529 1.00 11.35 C ATOM 296 O VAL A 19 -0.337 9.879 -6.129 1.00 53.31 O ATOM 297 CB VAL A 19 -3.318 9.760 -5.010 1.00 30.34 C ATOM 298 CG1 VAL A 19 -4.541 10.626 -4.748 1.00 61.43 C ATOM 299 CG2 VAL A 19 -3.668 8.283 -4.907 1.00 34.10 C ATOM 0 H VAL A 19 -4.306 8.983 -7.211 1.00 55.43 H new ATOM 0 HA VAL A 19 -2.557 11.151 -6.473 1.00 15.22 H new ATOM 0 HB VAL A 19 -2.573 9.988 -4.248 1.00 30.34 H new ATOM 0 HG11 VAL A 19 -4.952 10.388 -3.767 1.00 61.43 H new ATOM 0 HG12 VAL A 19 -4.255 11.677 -4.776 1.00 61.43 H new ATOM 0 HG13 VAL A 19 -5.293 10.434 -5.513 1.00 61.43 H new ATOM 0 HG21 VAL A 19 -4.092 8.077 -3.924 1.00 34.10 H new ATOM 0 HG22 VAL A 19 -4.396 8.027 -5.677 1.00 34.10 H new ATOM 0 HG23 VAL A 19 -2.767 7.685 -5.046 1.00 34.10 H new ATOM 309 N LEU A 20 -1.415 8.157 -7.096 1.00 24.53 N ATOM 310 CA LEU A 20 -0.204 7.364 -7.286 1.00 54.45 C ATOM 311 C LEU A 20 0.823 8.131 -8.113 1.00 23.31 C ATOM 312 O LEU A 20 2.020 7.843 -8.059 1.00 14.01 O ATOM 313 CB LEU A 20 -0.542 6.039 -7.972 1.00 45.21 C ATOM 314 CG LEU A 20 -0.505 4.795 -7.084 1.00 4.34 C ATOM 315 CD1 LEU A 20 0.930 4.431 -6.735 1.00 20.21 C ATOM 316 CD2 LEU A 20 -1.322 5.018 -5.820 1.00 15.22 C ATOM 0 H LEU A 20 -2.268 7.711 -7.432 1.00 24.53 H new ATOM 0 HA LEU A 20 0.226 7.159 -6.306 1.00 54.45 H new ATOM 0 HB2 LEU A 20 -1.538 6.121 -8.406 1.00 45.21 H new ATOM 0 HB3 LEU A 20 0.154 5.892 -8.798 1.00 45.21 H new ATOM 0 HG LEU A 20 -0.945 3.965 -7.636 1.00 4.34 H new ATOM 0 HD11 LEU A 20 0.937 3.543 -6.103 1.00 20.21 H new ATOM 0 HD12 LEU A 20 1.487 4.229 -7.650 1.00 20.21 H new ATOM 0 HD13 LEU A 20 1.396 5.260 -6.202 1.00 20.21 H new ATOM 0 HD21 LEU A 20 -1.285 4.122 -5.200 1.00 15.22 H new ATOM 0 HD22 LEU A 20 -0.911 5.861 -5.265 1.00 15.22 H new ATOM 0 HD23 LEU A 20 -2.357 5.230 -6.088 1.00 15.22 H new ATOM 328 N THR A 21 0.350 9.110 -8.877 1.00 15.20 N ATOM 329 CA THR A 21 1.227 9.919 -9.714 1.00 14.01 C ATOM 330 C THR A 21 1.893 11.025 -8.904 1.00 3.01 C ATOM 331 O THR A 21 2.918 11.575 -9.309 1.00 54.44 O ATOM 332 CB THR A 21 0.456 10.552 -10.888 1.00 62.52 C ATOM 333 OG1 THR A 21 -0.305 9.549 -11.571 1.00 42.34 O ATOM 334 CG2 THR A 21 1.412 11.223 -11.863 1.00 74.55 C ATOM 0 H THR A 21 -0.637 9.362 -8.933 1.00 15.20 H new ATOM 0 HA THR A 21 1.992 9.250 -10.109 1.00 14.01 H new ATOM 0 HB THR A 21 -0.218 11.308 -10.487 1.00 62.52 H new ATOM 0 HG1 THR A 21 -1.039 9.248 -10.996 1.00 42.34 H new ATOM 0 HG21 THR A 21 0.845 11.663 -12.684 1.00 74.55 H new ATOM 0 HG22 THR A 21 1.969 12.005 -11.347 1.00 74.55 H new ATOM 0 HG23 THR A 21 2.108 10.483 -12.258 1.00 74.55 H new ATOM 342 N THR A 22 1.306 11.347 -7.755 1.00 64.12 N ATOM 343 CA THR A 22 1.843 12.388 -6.888 1.00 24.11 C ATOM 344 C THR A 22 3.005 11.862 -6.052 1.00 14.11 C ATOM 345 O THR A 22 3.833 12.633 -5.568 1.00 35.53 O ATOM 346 CB THR A 22 0.761 12.949 -5.947 1.00 33.12 C ATOM 347 OG1 THR A 22 -0.378 13.369 -6.706 1.00 53.40 O ATOM 348 CG2 THR A 22 1.299 14.121 -5.140 1.00 23.41 C ATOM 0 H THR A 22 0.458 10.901 -7.404 1.00 64.12 H new ATOM 0 HA THR A 22 2.199 13.188 -7.538 1.00 24.11 H new ATOM 0 HB THR A 22 0.466 12.159 -5.257 1.00 33.12 H new ATOM 0 HG1 THR A 22 -1.062 13.723 -6.100 1.00 53.40 H new ATOM 0 HG21 THR A 22 0.516 14.500 -4.483 1.00 23.41 H new ATOM 0 HG22 THR A 22 2.148 13.791 -4.541 1.00 23.41 H new ATOM 0 HG23 THR A 22 1.619 14.913 -5.817 1.00 23.41 H new ATOM 356 N GLY A 23 3.060 10.544 -5.886 1.00 73.15 N ATOM 357 CA GLY A 23 4.124 9.938 -5.109 1.00 24.25 C ATOM 358 C GLY A 23 5.075 9.123 -5.963 1.00 4.50 C ATOM 359 O GLY A 23 6.204 8.845 -5.556 1.00 2.00 O ATOM 0 H GLY A 23 2.386 9.885 -6.276 1.00 73.15 H new ATOM 0 HA2 GLY A 23 4.683 10.719 -4.593 1.00 24.25 H new ATOM 0 HA3 GLY A 23 3.690 9.297 -4.342 1.00 24.25 H new ATOM 363 N LEU A 24 4.620 8.739 -7.150 1.00 33.30 N ATOM 364 CA LEU A 24 5.438 7.949 -8.064 1.00 54.33 C ATOM 365 C LEU A 24 5.717 8.721 -9.350 1.00 1.43 C ATOM 366 O LEU A 24 4.798 9.221 -9.998 1.00 71.43 O ATOM 367 CB LEU A 24 4.741 6.627 -8.391 1.00 51.32 C ATOM 368 CG LEU A 24 5.648 5.488 -8.856 1.00 70.42 C ATOM 369 CD1 LEU A 24 5.912 4.516 -7.716 1.00 41.41 C ATOM 370 CD2 LEU A 24 5.029 4.764 -10.043 1.00 61.22 C ATOM 0 H LEU A 24 3.689 8.962 -7.503 1.00 33.30 H new ATOM 0 HA LEU A 24 6.389 7.740 -7.573 1.00 54.33 H new ATOM 0 HB2 LEU A 24 4.200 6.295 -7.505 1.00 51.32 H new ATOM 0 HB3 LEU A 24 3.998 6.813 -9.167 1.00 51.32 H new ATOM 0 HG LEU A 24 6.601 5.914 -9.171 1.00 70.42 H new ATOM 0 HD11 LEU A 24 6.559 3.712 -8.066 1.00 41.41 H new ATOM 0 HD12 LEU A 24 6.398 5.042 -6.895 1.00 41.41 H new ATOM 0 HD13 LEU A 24 4.968 4.096 -7.369 1.00 41.41 H new ATOM 0 HD21 LEU A 24 5.688 3.956 -10.361 1.00 61.22 H new ATOM 0 HD22 LEU A 24 4.063 4.351 -9.754 1.00 61.22 H new ATOM 0 HD23 LEU A 24 4.892 5.465 -10.866 1.00 61.22 H new TER 382 LEU A 24