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+ -129:sc= 0.0279 (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+ 178:sc= 0 (180deg=-0.00577) 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 77:sc= 0.757 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.496 -0.267 -0.119 1.00 5.23 N ATOM 2 CA GLY A 1 1.286 -0.233 -1.336 1.00 24.13 C ATOM 3 C GLY A 1 0.445 -0.440 -2.579 1.00 54.22 C ATOM 4 O GLY A 1 -0.736 -0.090 -2.603 1.00 2.22 O ATOM 0 H1 GLY A 1 0.706 0.574 0.455 1.00 5.23 H new ATOM 0 H2 GLY A 1 -0.515 -0.276 -0.362 1.00 5.23 H new ATOM 0 H3 GLY A 1 0.730 -1.123 0.423 1.00 5.23 H new ATOM 0 HA2 GLY A 1 1.801 0.725 -1.405 1.00 24.13 H new ATOM 0 HA3 GLY A 1 2.054 -1.005 -1.288 1.00 24.13 H new ATOM 8 N ILE A 2 1.052 -1.008 -3.615 1.00 61.03 N ATOM 9 CA ILE A 2 0.350 -1.260 -4.868 1.00 3.33 C ATOM 10 C ILE A 2 -0.856 -2.166 -4.649 1.00 71.53 C ATOM 11 O ILE A 2 -1.788 -2.182 -5.453 1.00 23.24 O ATOM 12 CB ILE A 2 1.279 -1.903 -5.914 1.00 62.21 C ATOM 13 CG1 ILE A 2 2.447 -0.968 -6.235 1.00 70.11 C ATOM 14 CG2 ILE A 2 0.501 -2.241 -7.177 1.00 40.51 C ATOM 15 CD1 ILE A 2 3.465 -1.574 -7.176 1.00 52.41 C ATOM 0 H ILE A 2 2.029 -1.303 -3.612 1.00 61.03 H new ATOM 0 HA ILE A 2 0.012 -0.293 -5.241 1.00 3.33 H new ATOM 0 HB ILE A 2 1.682 -2.828 -5.501 1.00 62.21 H new ATOM 0 HG12 ILE A 2 2.057 -0.051 -6.676 1.00 70.11 H new ATOM 0 HG13 ILE A 2 2.944 -0.688 -5.306 1.00 70.11 H new ATOM 0 HG21 ILE A 2 1.171 -2.695 -7.907 1.00 40.51 H new ATOM 0 HG22 ILE A 2 -0.299 -2.941 -6.935 1.00 40.51 H new ATOM 0 HG23 ILE A 2 0.073 -1.330 -7.595 1.00 40.51 H new ATOM 0 HD11 ILE A 2 4.264 -0.856 -7.359 1.00 52.41 H new ATOM 0 HD12 ILE A 2 3.883 -2.476 -6.728 1.00 52.41 H new ATOM 0 HD13 ILE A 2 2.982 -1.828 -8.120 1.00 52.41 H new ATOM 27 N GLY A 3 -0.833 -2.920 -3.554 1.00 65.53 N ATOM 28 CA GLY A 3 -1.931 -3.819 -3.248 1.00 44.43 C ATOM 29 C GLY A 3 -3.280 -3.133 -3.328 1.00 0.23 C ATOM 30 O GLY A 3 -4.290 -3.767 -3.633 1.00 54.51 O ATOM 0 H GLY A 3 -0.073 -2.924 -2.873 1.00 65.53 H new ATOM 0 HA2 GLY A 3 -1.912 -4.660 -3.942 1.00 44.43 H new ATOM 0 HA3 GLY A 3 -1.794 -4.228 -2.247 1.00 44.43 H new ATOM 34 N LYS A 4 -3.299 -1.833 -3.051 1.00 24.45 N ATOM 35 CA LYS A 4 -4.534 -1.060 -3.091 1.00 42.43 C ATOM 36 C LYS A 4 -4.805 -0.542 -4.500 1.00 75.33 C ATOM 37 O LYS A 4 -5.957 -0.337 -4.886 1.00 4.45 O ATOM 38 CB LYS A 4 -4.457 0.114 -2.112 1.00 32.33 C ATOM 39 CG LYS A 4 -3.323 1.080 -2.407 1.00 62.41 C ATOM 40 CD LYS A 4 -3.840 2.484 -2.668 1.00 52.31 C ATOM 41 CE LYS A 4 -3.664 3.379 -1.450 1.00 65.45 C ATOM 42 NZ LYS A 4 -3.262 4.761 -1.831 1.00 42.03 N ATOM 0 H LYS A 4 -2.472 -1.293 -2.796 1.00 24.45 H new ATOM 0 HA LYS A 4 -5.354 -1.716 -2.799 1.00 42.43 H new ATOM 0 HB2 LYS A 4 -5.401 0.658 -2.135 1.00 32.33 H new ATOM 0 HB3 LYS A 4 -4.338 -0.275 -1.101 1.00 32.33 H new ATOM 0 HG2 LYS A 4 -2.630 1.097 -1.566 1.00 62.41 H new ATOM 0 HG3 LYS A 4 -2.763 0.731 -3.274 1.00 62.41 H new ATOM 0 HD2 LYS A 4 -3.311 2.916 -3.517 1.00 52.31 H new ATOM 0 HD3 LYS A 4 -4.895 2.440 -2.939 1.00 52.31 H new ATOM 0 HE2 LYS A 4 -4.597 3.414 -0.887 1.00 65.45 H new ATOM 0 HE3 LYS A 4 -2.910 2.950 -0.790 1.00 65.45 H new ATOM 0 HZ1 LYS A 4 -3.152 5.339 -0.974 1.00 42.03 H new ATOM 0 HZ2 LYS A 4 -2.359 4.730 -2.346 1.00 42.03 H new ATOM 0 HZ3 LYS A 4 -3.994 5.180 -2.440 1.00 42.03 H new ATOM 56 N PHE A 5 -3.739 -0.335 -5.266 1.00 30.34 N ATOM 57 CA PHE A 5 -3.863 0.157 -6.633 1.00 0.45 C ATOM 58 C PHE A 5 -4.529 -0.883 -7.528 1.00 31.55 C ATOM 59 O PHE A 5 -5.389 -0.556 -8.347 1.00 3.03 O ATOM 60 CB PHE A 5 -2.487 0.522 -7.192 1.00 44.25 C ATOM 61 CG PHE A 5 -2.549 1.335 -8.454 1.00 2.42 C ATOM 62 CD1 PHE A 5 -3.759 1.824 -8.920 1.00 21.42 C ATOM 63 CD2 PHE A 5 -1.397 1.612 -9.173 1.00 74.10 C ATOM 64 CE1 PHE A 5 -3.819 2.571 -10.081 1.00 1.44 C ATOM 65 CE2 PHE A 5 -1.451 2.360 -10.334 1.00 72.43 C ATOM 66 CZ PHE A 5 -2.664 2.841 -10.788 1.00 64.20 C ATOM 0 H PHE A 5 -2.779 -0.500 -4.963 1.00 30.34 H new ATOM 0 HA PHE A 5 -4.489 1.049 -6.616 1.00 0.45 H new ATOM 0 HB2 PHE A 5 -1.933 1.080 -6.437 1.00 44.25 H new ATOM 0 HB3 PHE A 5 -1.928 -0.393 -7.386 1.00 44.25 H new ATOM 0 HD1 PHE A 5 -4.665 1.619 -8.370 1.00 21.42 H new ATOM 0 HD2 PHE A 5 -0.446 1.239 -8.822 1.00 74.10 H new ATOM 0 HE1 PHE A 5 -4.769 2.943 -10.435 1.00 1.44 H new ATOM 0 HE2 PHE A 5 -0.546 2.568 -10.886 1.00 72.43 H new ATOM 0 HZ PHE A 5 -2.709 3.427 -11.694 1.00 64.20 H new ATOM 76 N LEU A 6 -4.126 -2.139 -7.366 1.00 1.23 N ATOM 77 CA LEU A 6 -4.682 -3.229 -8.159 1.00 35.42 C ATOM 78 C LEU A 6 -6.055 -3.639 -7.634 1.00 22.10 C ATOM 79 O LEU A 6 -6.942 -4.008 -8.404 1.00 43.13 O ATOM 80 CB LEU A 6 -3.738 -4.432 -8.142 1.00 65.22 C ATOM 81 CG LEU A 6 -3.835 -5.379 -9.339 1.00 41.10 C ATOM 82 CD1 LEU A 6 -5.190 -6.069 -9.365 1.00 41.21 C ATOM 83 CD2 LEU A 6 -3.594 -4.623 -10.638 1.00 30.23 C ATOM 0 H LEU A 6 -3.416 -2.427 -6.693 1.00 1.23 H new ATOM 0 HA LEU A 6 -4.795 -2.878 -9.185 1.00 35.42 H new ATOM 0 HB2 LEU A 6 -2.714 -4.064 -8.078 1.00 65.22 H new ATOM 0 HB3 LEU A 6 -3.928 -5.005 -7.235 1.00 65.22 H new ATOM 0 HG LEU A 6 -3.064 -6.142 -9.238 1.00 41.10 H new ATOM 0 HD11 LEU A 6 -5.241 -6.739 -10.223 1.00 41.21 H new ATOM 0 HD12 LEU A 6 -5.324 -6.643 -8.448 1.00 41.21 H new ATOM 0 HD13 LEU A 6 -5.978 -5.320 -9.442 1.00 41.21 H new ATOM 0 HD21 LEU A 6 -3.667 -5.312 -11.479 1.00 30.23 H new ATOM 0 HD22 LEU A 6 -4.342 -3.838 -10.746 1.00 30.23 H new ATOM 0 HD23 LEU A 6 -2.600 -4.176 -10.620 1.00 30.23 H new ATOM 95 N LYS A 7 -6.224 -3.570 -6.318 1.00 20.11 N ATOM 96 CA LYS A 7 -7.489 -3.930 -5.689 1.00 30.03 C ATOM 97 C LYS A 7 -8.543 -2.854 -5.931 1.00 23.12 C ATOM 98 O LYS A 7 -9.717 -3.157 -6.144 1.00 41.12 O ATOM 99 CB LYS A 7 -7.293 -4.138 -4.185 1.00 74.12 C ATOM 100 CG LYS A 7 -8.492 -4.769 -3.497 1.00 63.25 C ATOM 101 CD LYS A 7 -8.085 -5.970 -2.660 1.00 74.44 C ATOM 102 CE LYS A 7 -7.799 -7.185 -3.530 1.00 53.12 C ATOM 103 NZ LYS A 7 -8.933 -8.150 -3.525 1.00 73.23 N ATOM 0 H LYS A 7 -5.500 -3.268 -5.666 1.00 20.11 H new ATOM 0 HA LYS A 7 -7.837 -4.861 -6.136 1.00 30.03 H new ATOM 0 HB2 LYS A 7 -6.419 -4.769 -4.025 1.00 74.12 H new ATOM 0 HB3 LYS A 7 -7.081 -3.176 -3.718 1.00 74.12 H new ATOM 0 HG2 LYS A 7 -8.979 -4.029 -2.861 1.00 63.25 H new ATOM 0 HG3 LYS A 7 -9.222 -5.076 -4.246 1.00 63.25 H new ATOM 0 HD2 LYS A 7 -7.199 -5.724 -2.075 1.00 74.44 H new ATOM 0 HD3 LYS A 7 -8.879 -6.207 -1.952 1.00 74.44 H new ATOM 0 HE2 LYS A 7 -7.602 -6.862 -4.552 1.00 53.12 H new ATOM 0 HE3 LYS A 7 -6.897 -7.683 -3.174 1.00 53.12 H new ATOM 0 HZ1 LYS A 7 -8.699 -8.964 -4.129 1.00 73.23 H new ATOM 0 HZ2 LYS A 7 -9.105 -8.478 -2.553 1.00 73.23 H new ATOM 0 HZ3 LYS A 7 -9.788 -7.683 -3.889 1.00 73.23 H new ATOM 117 N LYS A 8 -8.116 -1.596 -5.898 1.00 22.33 N ATOM 118 CA LYS A 8 -9.021 -0.474 -6.116 1.00 72.43 C ATOM 119 C LYS A 8 -9.250 -0.242 -7.606 1.00 73.53 C ATOM 120 O LYS A 8 -10.263 0.330 -8.006 1.00 54.42 O ATOM 121 CB LYS A 8 -8.458 0.795 -5.472 1.00 75.33 C ATOM 122 CG LYS A 8 -9.356 2.009 -5.636 1.00 11.03 C ATOM 123 CD LYS A 8 -10.809 1.671 -5.347 1.00 11.42 C ATOM 124 CE LYS A 8 -10.969 1.017 -3.983 1.00 64.53 C ATOM 125 NZ LYS A 8 -10.608 1.945 -2.876 1.00 43.04 N ATOM 0 H LYS A 8 -7.148 -1.328 -5.722 1.00 22.33 H new ATOM 0 HA LYS A 8 -9.977 -0.715 -5.652 1.00 72.43 H new ATOM 0 HB2 LYS A 8 -8.298 0.613 -4.409 1.00 75.33 H new ATOM 0 HB3 LYS A 8 -7.483 1.013 -5.909 1.00 75.33 H new ATOM 0 HG2 LYS A 8 -9.025 2.801 -4.964 1.00 11.03 H new ATOM 0 HG3 LYS A 8 -9.266 2.395 -6.652 1.00 11.03 H new ATOM 0 HD2 LYS A 8 -11.410 2.579 -5.389 1.00 11.42 H new ATOM 0 HD3 LYS A 8 -11.188 1.002 -6.119 1.00 11.42 H new ATOM 0 HE2 LYS A 8 -12.000 0.686 -3.858 1.00 64.53 H new ATOM 0 HE3 LYS A 8 -10.341 0.128 -3.931 1.00 64.53 H new ATOM 0 HZ1 LYS A 8 -10.763 1.473 -1.963 1.00 43.04 H new ATOM 0 HZ2 LYS A 8 -9.607 2.214 -2.961 1.00 43.04 H new ATOM 0 HZ3 LYS A 8 -11.202 2.797 -2.930 1.00 43.04 H new ATOM 139 N ALA A 9 -8.303 -0.692 -8.423 1.00 74.41 N ATOM 140 CA ALA A 9 -8.404 -0.537 -9.869 1.00 13.21 C ATOM 141 C ALA A 9 -9.669 -1.198 -10.405 1.00 74.02 C ATOM 142 O ALA A 9 -10.123 -0.892 -11.508 1.00 63.13 O ATOM 143 CB ALA A 9 -7.174 -1.118 -10.549 1.00 43.44 C ATOM 0 H ALA A 9 -7.457 -1.167 -8.108 1.00 74.41 H new ATOM 0 HA ALA A 9 -8.460 0.528 -10.092 1.00 13.21 H new ATOM 0 HB1 ALA A 9 -7.263 -0.995 -11.628 1.00 43.44 H new ATOM 0 HB2 ALA A 9 -6.283 -0.597 -10.197 1.00 43.44 H new ATOM 0 HB3 ALA A 9 -7.093 -2.178 -10.310 1.00 43.44 H new ATOM 149 N LYS A 10 -10.235 -2.107 -9.618 1.00 55.14 N ATOM 150 CA LYS A 10 -11.449 -2.812 -10.013 1.00 51.02 C ATOM 151 C LYS A 10 -12.670 -1.906 -9.887 1.00 61.15 C ATOM 152 O LYS A 10 -13.574 -1.946 -10.722 1.00 40.43 O ATOM 153 CB LYS A 10 -11.639 -4.064 -9.153 1.00 41.33 C ATOM 154 CG LYS A 10 -10.442 -4.998 -9.167 1.00 25.03 C ATOM 155 CD LYS A 10 -10.151 -5.552 -7.782 1.00 10.11 C ATOM 156 CE LYS A 10 -10.505 -7.028 -7.686 1.00 73.04 C ATOM 157 NZ LYS A 10 -9.297 -7.895 -7.762 1.00 4.43 N ATOM 0 H LYS A 10 -9.872 -2.373 -8.703 1.00 55.14 H new ATOM 0 HA LYS A 10 -11.344 -3.108 -11.057 1.00 51.02 H new ATOM 0 HB2 LYS A 10 -11.841 -3.762 -8.126 1.00 41.33 H new ATOM 0 HB3 LYS A 10 -12.517 -4.606 -9.504 1.00 41.33 H new ATOM 0 HG2 LYS A 10 -10.629 -5.821 -9.857 1.00 25.03 H new ATOM 0 HG3 LYS A 10 -9.567 -4.464 -9.538 1.00 25.03 H new ATOM 0 HD2 LYS A 10 -9.095 -5.414 -7.548 1.00 10.11 H new ATOM 0 HD3 LYS A 10 -10.718 -4.992 -7.038 1.00 10.11 H new ATOM 0 HE2 LYS A 10 -11.028 -7.216 -6.748 1.00 73.04 H new ATOM 0 HE3 LYS A 10 -11.191 -7.290 -8.492 1.00 73.04 H new ATOM 0 HZ1 LYS A 10 -9.581 -8.893 -7.693 1.00 4.43 H new ATOM 0 HZ2 LYS A 10 -8.811 -7.735 -8.668 1.00 4.43 H new ATOM 0 HZ3 LYS A 10 -8.654 -7.663 -6.979 1.00 4.43 H new ATOM 171 N LYS A 11 -12.689 -1.089 -8.840 1.00 34.22 N ATOM 172 CA LYS A 11 -13.797 -0.171 -8.606 1.00 14.24 C ATOM 173 C LYS A 11 -13.478 1.217 -9.152 1.00 14.22 C ATOM 174 O LYS A 11 -13.934 1.589 -10.232 1.00 42.34 O ATOM 175 CB LYS A 11 -14.107 -0.083 -7.109 1.00 45.03 C ATOM 176 CG LYS A 11 -15.115 -1.115 -6.635 1.00 54.41 C ATOM 177 CD LYS A 11 -14.507 -2.060 -5.613 1.00 73.40 C ATOM 178 CE LYS A 11 -14.173 -1.340 -4.316 1.00 51.51 C ATOM 179 NZ LYS A 11 -13.493 -2.237 -3.342 1.00 21.21 N ATOM 0 H LYS A 11 -11.949 -1.044 -8.139 1.00 34.22 H new ATOM 0 HA LYS A 11 -14.672 -0.556 -9.130 1.00 14.24 H new ATOM 0 HB2 LYS A 11 -13.181 -0.207 -6.547 1.00 45.03 H new ATOM 0 HB3 LYS A 11 -14.486 0.914 -6.883 1.00 45.03 H new ATOM 0 HG2 LYS A 11 -15.976 -0.610 -6.198 1.00 54.41 H new ATOM 0 HG3 LYS A 11 -15.480 -1.687 -7.488 1.00 54.41 H new ATOM 0 HD2 LYS A 11 -15.203 -2.874 -5.410 1.00 73.40 H new ATOM 0 HD3 LYS A 11 -13.603 -2.509 -6.024 1.00 73.40 H new ATOM 0 HE2 LYS A 11 -13.532 -0.485 -4.530 1.00 51.51 H new ATOM 0 HE3 LYS A 11 -15.088 -0.949 -3.872 1.00 51.51 H new ATOM 0 HZ1 LYS A 11 -13.282 -1.708 -2.472 1.00 21.21 H new ATOM 0 HZ2 LYS A 11 -14.114 -3.040 -3.117 1.00 21.21 H new ATOM 0 HZ3 LYS A 11 -12.606 -2.590 -3.756 1.00 21.21 H new ATOM 193 N GLY A 12 -12.691 1.979 -8.398 1.00 34.33 N ATOM 194 CA GLY A 12 -12.324 3.316 -8.824 1.00 50.40 C ATOM 195 C GLY A 12 -10.825 3.489 -8.965 1.00 23.30 C ATOM 196 O GLY A 12 -10.153 3.923 -8.029 1.00 25.52 O ATOM 0 H GLY A 12 -12.301 1.694 -7.500 1.00 34.33 H new ATOM 0 HA2 GLY A 12 -12.803 3.534 -9.778 1.00 50.40 H new ATOM 0 HA3 GLY A 12 -12.704 4.041 -8.104 1.00 50.40 H new ATOM 200 N ILE A 13 -10.299 3.147 -10.136 1.00 40.04 N ATOM 201 CA ILE A 13 -8.870 3.266 -10.396 1.00 25.05 C ATOM 202 C ILE A 13 -8.463 4.724 -10.578 1.00 14.42 C ATOM 203 O ILE A 13 -7.331 5.106 -10.284 1.00 34.14 O ATOM 204 CB ILE A 13 -8.456 2.469 -11.647 1.00 51.41 C ATOM 205 CG1 ILE A 13 -6.967 2.121 -11.588 1.00 34.01 C ATOM 206 CG2 ILE A 13 -8.770 3.262 -12.907 1.00 74.01 C ATOM 207 CD1 ILE A 13 -6.116 2.944 -12.530 1.00 33.24 C ATOM 0 H ILE A 13 -10.842 2.785 -10.920 1.00 40.04 H new ATOM 0 HA ILE A 13 -8.357 2.854 -9.527 1.00 25.05 H new ATOM 0 HB ILE A 13 -9.026 1.540 -11.673 1.00 51.41 H new ATOM 0 HG12 ILE A 13 -6.609 2.264 -10.569 1.00 34.01 H new ATOM 0 HG13 ILE A 13 -6.839 1.065 -11.825 1.00 34.01 H new ATOM 0 HG21 ILE A 13 -8.472 2.686 -13.783 1.00 74.01 H new ATOM 0 HG22 ILE A 13 -9.840 3.464 -12.952 1.00 74.01 H new ATOM 0 HG23 ILE A 13 -8.223 4.205 -12.889 1.00 74.01 H new ATOM 0 HD11 ILE A 13 -5.073 2.643 -12.434 1.00 33.24 H new ATOM 0 HD12 ILE A 13 -6.448 2.782 -13.556 1.00 33.24 H new ATOM 0 HD13 ILE A 13 -6.214 4.000 -12.280 1.00 33.24 H new ATOM 219 N GLY A 14 -9.397 5.537 -11.064 1.00 21.10 N ATOM 220 CA GLY A 14 -9.118 6.945 -11.276 1.00 4.25 C ATOM 221 C GLY A 14 -8.741 7.661 -9.993 1.00 62.54 C ATOM 222 O GLY A 14 -8.358 8.830 -10.017 1.00 21.24 O ATOM 0 H GLY A 14 -10.342 5.245 -11.314 1.00 21.10 H new ATOM 0 HA2 GLY A 14 -8.307 7.047 -11.997 1.00 4.25 H new ATOM 0 HA3 GLY A 14 -9.995 7.424 -11.712 1.00 4.25 H new ATOM 226 N ALA A 15 -8.851 6.957 -8.871 1.00 41.40 N ATOM 227 CA ALA A 15 -8.518 7.532 -7.574 1.00 14.44 C ATOM 228 C ALA A 15 -7.090 7.184 -7.168 1.00 73.22 C ATOM 229 O ALA A 15 -6.342 8.040 -6.696 1.00 21.53 O ATOM 230 CB ALA A 15 -9.501 7.052 -6.516 1.00 54.40 C ATOM 0 H ALA A 15 -9.168 5.988 -8.834 1.00 41.40 H new ATOM 0 HA ALA A 15 -8.590 8.616 -7.657 1.00 14.44 H new ATOM 0 HB1 ALA A 15 -9.240 7.489 -5.552 1.00 54.40 H new ATOM 0 HB2 ALA A 15 -10.510 7.357 -6.792 1.00 54.40 H new ATOM 0 HB3 ALA A 15 -9.457 5.965 -6.445 1.00 54.40 H new ATOM 236 N VAL A 16 -6.718 5.921 -7.355 1.00 53.43 N ATOM 237 CA VAL A 16 -5.379 5.460 -7.009 1.00 73.34 C ATOM 238 C VAL A 16 -4.355 5.924 -8.039 1.00 1.35 C ATOM 239 O VAL A 16 -3.300 6.453 -7.686 1.00 1.23 O ATOM 240 CB VAL A 16 -5.325 3.924 -6.904 1.00 41.11 C ATOM 241 CG1 VAL A 16 -4.088 3.485 -6.136 1.00 22.12 C ATOM 242 CG2 VAL A 16 -6.588 3.390 -6.246 1.00 55.44 C ATOM 0 H VAL A 16 -7.325 5.200 -7.744 1.00 53.43 H new ATOM 0 HA VAL A 16 -5.136 5.893 -6.039 1.00 73.34 H new ATOM 0 HB VAL A 16 -5.265 3.510 -7.911 1.00 41.11 H new ATOM 0 HG11 VAL A 16 -4.067 2.397 -6.072 1.00 22.12 H new ATOM 0 HG12 VAL A 16 -3.195 3.836 -6.653 1.00 22.12 H new ATOM 0 HG13 VAL A 16 -4.115 3.907 -5.131 1.00 22.12 H new ATOM 0 HG21 VAL A 16 -6.532 2.303 -6.180 1.00 55.44 H new ATOM 0 HG22 VAL A 16 -6.682 3.810 -5.245 1.00 55.44 H new ATOM 0 HG23 VAL A 16 -7.456 3.673 -6.841 1.00 55.44 H new ATOM 252 N LEU A 17 -4.672 5.724 -9.313 1.00 31.02 N ATOM 253 CA LEU A 17 -3.779 6.123 -10.395 1.00 74.04 C ATOM 254 C LEU A 17 -3.643 7.641 -10.457 1.00 60.12 C ATOM 255 O LEU A 17 -2.674 8.166 -11.005 1.00 42.52 O ATOM 256 CB LEU A 17 -4.298 5.591 -11.733 1.00 2.23 C ATOM 257 CG LEU A 17 -3.502 6.002 -12.972 1.00 53.02 C ATOM 258 CD1 LEU A 17 -2.012 5.808 -12.739 1.00 12.35 C ATOM 259 CD2 LEU A 17 -3.961 5.209 -14.187 1.00 51.03 C ATOM 0 H LEU A 17 -5.541 5.288 -9.622 1.00 31.02 H new ATOM 0 HA LEU A 17 -2.796 5.696 -10.198 1.00 74.04 H new ATOM 0 HB2 LEU A 17 -4.320 4.502 -11.684 1.00 2.23 H new ATOM 0 HB3 LEU A 17 -5.328 5.925 -11.860 1.00 2.23 H new ATOM 0 HG LEU A 17 -3.684 7.060 -13.162 1.00 53.02 H new ATOM 0 HD11 LEU A 17 -1.462 6.106 -13.632 1.00 12.35 H new ATOM 0 HD12 LEU A 17 -1.693 6.420 -11.895 1.00 12.35 H new ATOM 0 HD13 LEU A 17 -1.811 4.759 -12.522 1.00 12.35 H new ATOM 0 HD21 LEU A 17 -3.384 5.514 -15.060 1.00 51.03 H new ATOM 0 HD22 LEU A 17 -3.809 4.145 -14.006 1.00 51.03 H new ATOM 0 HD23 LEU A 17 -5.019 5.399 -14.367 1.00 51.03 H new ATOM 271 N LYS A 18 -4.619 8.341 -9.890 1.00 13.12 N ATOM 272 CA LYS A 18 -4.608 9.799 -9.876 1.00 40.04 C ATOM 273 C LYS A 18 -3.656 10.326 -8.808 1.00 22.04 C ATOM 274 O LYS A 18 -2.874 11.244 -9.056 1.00 52.13 O ATOM 275 CB LYS A 18 -6.019 10.338 -9.629 1.00 4.35 C ATOM 276 CG LYS A 18 -6.049 11.807 -9.244 1.00 53.42 C ATOM 277 CD LYS A 18 -7.421 12.417 -9.479 1.00 71.25 C ATOM 278 CE LYS A 18 -8.487 11.730 -8.640 1.00 15.32 C ATOM 279 NZ LYS A 18 -9.145 12.677 -7.697 1.00 31.44 N ATOM 0 H LYS A 18 -5.429 7.922 -9.433 1.00 13.12 H new ATOM 0 HA LYS A 18 -4.260 10.144 -10.849 1.00 40.04 H new ATOM 0 HB2 LYS A 18 -6.617 10.194 -10.529 1.00 4.35 H new ATOM 0 HB3 LYS A 18 -6.489 9.754 -8.838 1.00 4.35 H new ATOM 0 HG2 LYS A 18 -5.777 11.915 -8.194 1.00 53.42 H new ATOM 0 HG3 LYS A 18 -5.304 12.351 -9.824 1.00 53.42 H new ATOM 0 HD2 LYS A 18 -7.394 13.479 -9.237 1.00 71.25 H new ATOM 0 HD3 LYS A 18 -7.680 12.337 -10.535 1.00 71.25 H new ATOM 0 HE2 LYS A 18 -9.238 11.290 -9.296 1.00 15.32 H new ATOM 0 HE3 LYS A 18 -8.036 10.912 -8.078 1.00 15.32 H new ATOM 0 HZ1 LYS A 18 -9.865 12.171 -7.143 1.00 31.44 H new ATOM 0 HZ2 LYS A 18 -8.433 13.078 -7.054 1.00 31.44 H new ATOM 0 HZ3 LYS A 18 -9.597 13.444 -8.234 1.00 31.44 H new ATOM 293 N VAL A 19 -3.726 9.738 -7.617 1.00 44.14 N ATOM 294 CA VAL A 19 -2.868 10.147 -6.511 1.00 62.24 C ATOM 295 C VAL A 19 -1.485 9.516 -6.627 1.00 5.41 C ATOM 296 O VAL A 19 -0.482 10.117 -6.237 1.00 70.22 O ATOM 297 CB VAL A 19 -3.483 9.763 -5.153 1.00 31.14 C ATOM 298 CG1 VAL A 19 -4.691 10.635 -4.848 1.00 12.33 C ATOM 299 CG2 VAL A 19 -3.861 8.290 -5.137 1.00 33.44 C ATOM 0 H VAL A 19 -4.368 8.977 -7.394 1.00 44.14 H new ATOM 0 HA VAL A 19 -2.775 11.232 -6.566 1.00 62.24 H new ATOM 0 HB VAL A 19 -2.738 9.932 -4.376 1.00 31.14 H new ATOM 0 HG11 VAL A 19 -5.112 10.349 -3.884 1.00 12.33 H new ATOM 0 HG12 VAL A 19 -4.386 11.681 -4.814 1.00 12.33 H new ATOM 0 HG13 VAL A 19 -5.442 10.501 -5.626 1.00 12.33 H new ATOM 0 HG21 VAL A 19 -4.294 8.036 -4.170 1.00 33.44 H new ATOM 0 HG22 VAL A 19 -4.589 8.093 -5.924 1.00 33.44 H new ATOM 0 HG23 VAL A 19 -2.971 7.684 -5.306 1.00 33.44 H new ATOM 309 N LEU A 20 -1.437 8.303 -7.165 1.00 64.11 N ATOM 310 CA LEU A 20 -0.175 7.590 -7.333 1.00 72.32 C ATOM 311 C LEU A 20 0.805 8.407 -8.168 1.00 63.13 C ATOM 312 O LEU A 20 2.020 8.225 -8.076 1.00 33.34 O ATOM 313 CB LEU A 20 -0.418 6.232 -7.995 1.00 14.12 C ATOM 314 CG LEU A 20 -0.506 5.032 -7.052 1.00 22.24 C ATOM 315 CD1 LEU A 20 0.881 4.481 -6.759 1.00 61.31 C ATOM 316 CD2 LEU A 20 -1.211 5.419 -5.760 1.00 73.31 C ATOM 0 H LEU A 20 -2.257 7.792 -7.493 1.00 64.11 H new ATOM 0 HA LEU A 20 0.260 7.434 -6.346 1.00 72.32 H new ATOM 0 HB2 LEU A 20 -1.345 6.289 -8.566 1.00 14.12 H new ATOM 0 HB3 LEU A 20 0.385 6.049 -8.709 1.00 14.12 H new ATOM 0 HG LEU A 20 -1.089 4.252 -7.541 1.00 22.24 H new ATOM 0 HD11 LEU A 20 0.799 3.627 -6.086 1.00 61.31 H new ATOM 0 HD12 LEU A 20 1.351 4.165 -7.690 1.00 61.31 H new ATOM 0 HD13 LEU A 20 1.488 5.255 -6.290 1.00 61.31 H new ATOM 0 HD21 LEU A 20 -1.264 4.552 -5.101 1.00 73.31 H new ATOM 0 HD22 LEU A 20 -0.655 6.216 -5.267 1.00 73.31 H new ATOM 0 HD23 LEU A 20 -2.219 5.766 -5.986 1.00 73.31 H new ATOM 328 N THR A 21 0.270 9.311 -8.984 1.00 25.34 N ATOM 329 CA THR A 21 1.097 10.157 -9.834 1.00 65.04 C ATOM 330 C THR A 21 1.631 11.358 -9.063 1.00 10.44 C ATOM 331 O THR A 21 2.589 12.006 -9.485 1.00 44.03 O ATOM 332 CB THR A 21 0.313 10.657 -11.062 1.00 71.00 C ATOM 333 OG1 THR A 21 -0.344 9.559 -11.704 1.00 63.44 O ATOM 334 CG2 THR A 21 1.239 11.349 -12.051 1.00 12.43 C ATOM 0 H THR A 21 -0.733 9.475 -9.073 1.00 25.34 H new ATOM 0 HA THR A 21 1.933 9.544 -10.171 1.00 65.04 H new ATOM 0 HB THR A 21 -0.431 11.377 -10.721 1.00 71.00 H new ATOM 0 HG1 THR A 21 -1.141 9.310 -11.191 1.00 63.44 H new ATOM 0 HG21 THR A 21 0.662 11.693 -12.910 1.00 12.43 H new ATOM 0 HG22 THR A 21 1.715 12.202 -11.568 1.00 12.43 H new ATOM 0 HG23 THR A 21 2.004 10.648 -12.385 1.00 12.43 H new ATOM 342 N THR A 22 1.005 11.652 -7.927 1.00 0.00 N ATOM 343 CA THR A 22 1.417 12.776 -7.096 1.00 13.30 C ATOM 344 C THR A 22 2.612 12.408 -6.225 1.00 63.42 C ATOM 345 O THR A 22 3.339 13.279 -5.751 1.00 3.33 O ATOM 346 CB THR A 22 0.266 13.257 -6.192 1.00 3.24 C ATOM 347 OG1 THR A 22 -0.906 13.499 -6.977 1.00 52.02 O ATOM 348 CG2 THR A 22 0.656 14.526 -5.449 1.00 40.51 C ATOM 0 H THR A 22 0.211 11.127 -7.562 1.00 0.00 H new ATOM 0 HA THR A 22 1.700 13.582 -7.773 1.00 13.30 H new ATOM 0 HB THR A 22 0.057 12.476 -5.461 1.00 3.24 H new ATOM 0 HG1 THR A 22 -1.633 13.803 -6.394 1.00 52.02 H new ATOM 0 HG21 THR A 22 -0.172 14.847 -4.817 1.00 40.51 H new ATOM 0 HG22 THR A 22 1.531 14.330 -4.829 1.00 40.51 H new ATOM 0 HG23 THR A 22 0.889 15.311 -6.168 1.00 40.51 H new ATOM 356 N GLY A 23 2.811 11.109 -6.019 1.00 40.15 N ATOM 357 CA GLY A 23 3.921 10.648 -5.206 1.00 50.20 C ATOM 358 C GLY A 23 4.961 9.899 -6.015 1.00 71.12 C ATOM 359 O GLY A 23 6.112 9.773 -5.596 1.00 22.32 O ATOM 0 H GLY A 23 2.223 10.368 -6.401 1.00 40.15 H new ATOM 0 HA2 GLY A 23 4.390 11.503 -4.719 1.00 50.20 H new ATOM 0 HA3 GLY A 23 3.544 9.999 -4.416 1.00 50.20 H new ATOM 363 N LEU A 24 4.556 9.399 -7.177 1.00 61.24 N ATOM 364 CA LEU A 24 5.461 8.656 -8.047 1.00 62.15 C ATOM 365 C LEU A 24 5.720 9.419 -9.343 1.00 32.32 C ATOM 366 O LEU A 24 4.834 10.097 -9.863 1.00 62.11 O ATOM 367 CB LEU A 24 4.880 7.276 -8.362 1.00 41.30 C ATOM 368 CG LEU A 24 5.891 6.136 -8.492 1.00 14.00 C ATOM 369 CD1 LEU A 24 6.334 5.657 -7.119 1.00 32.55 C ATOM 370 CD2 LEU A 24 5.298 4.987 -9.294 1.00 72.04 C ATOM 0 H LEU A 24 3.607 9.494 -7.539 1.00 61.24 H new ATOM 0 HA LEU A 24 6.409 8.533 -7.523 1.00 62.15 H new ATOM 0 HB2 LEU A 24 4.168 7.016 -7.578 1.00 41.30 H new ATOM 0 HB3 LEU A 24 4.318 7.344 -9.293 1.00 41.30 H new ATOM 0 HG LEU A 24 6.766 6.510 -9.023 1.00 14.00 H new ATOM 0 HD11 LEU A 24 7.053 4.846 -7.231 1.00 32.55 H new ATOM 0 HD12 LEU A 24 6.799 6.482 -6.578 1.00 32.55 H new ATOM 0 HD13 LEU A 24 5.468 5.300 -6.561 1.00 32.55 H new ATOM 0 HD21 LEU A 24 6.031 4.185 -9.377 1.00 72.04 H new ATOM 0 HD22 LEU A 24 4.406 4.614 -8.790 1.00 72.04 H new ATOM 0 HD23 LEU A 24 5.031 5.339 -10.291 1.00 72.04 H new TER 382 LEU A 24