USER MOD reduce.3.24.130724 H: found=0, std=0, add=131, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 132 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 Set 1.1: A 5 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 9 LYS NZ :NH3+ -133:sc= 0.553 (180deg=0.183) USER MOD Single : A 4 SER OG : rot 180:sc= 0.105 USER MOD Single : A 8 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0047) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 5.326 1.871 2.006 1.00 25.00 N ATOM 30 CA LEU A 3 5.568 1.735 3.443 1.00 25.00 C ATOM 31 C LEU A 3 6.091 0.347 3.755 1.00 25.00 C ATOM 32 O LEU A 3 6.984 0.203 4.565 1.00 25.00 O ATOM 33 CB LEU A 3 4.278 1.983 4.242 1.00 25.00 C ATOM 34 CG LEU A 3 4.363 1.863 5.786 1.00 25.00 C ATOM 35 CD1 LEU A 3 5.404 2.822 6.377 1.00 25.00 C ATOM 36 CD2 LEU A 3 2.992 2.166 6.382 1.00 25.00 C ATOM 0 HA LEU A 3 6.310 2.479 3.731 1.00 25.00 H new ATOM 0 HB2 LEU A 3 3.919 2.984 4.001 1.00 25.00 H new ATOM 0 HB3 LEU A 3 3.523 1.280 3.890 1.00 25.00 H new ATOM 0 HG LEU A 3 4.673 0.848 6.033 1.00 25.00 H new ATOM 0 HD11 LEU A 3 5.432 2.706 7.460 1.00 25.00 H new ATOM 0 HD12 LEU A 3 6.386 2.594 5.962 1.00 25.00 H new ATOM 0 HD13 LEU A 3 5.135 3.849 6.129 1.00 25.00 H new ATOM 0 HD21 LEU A 3 3.041 2.084 7.468 1.00 25.00 H new ATOM 0 HD22 LEU A 3 2.691 3.177 6.107 1.00 25.00 H new ATOM 0 HD23 LEU A 3 2.262 1.453 5.997 1.00 25.00 H new ATOM 48 N SER A 4 5.564 -0.667 3.083 1.00 25.00 N ATOM 49 CA SER A 4 5.946 -2.056 3.340 1.00 25.00 C ATOM 50 C SER A 4 7.441 -2.319 3.166 1.00 25.00 C ATOM 51 O SER A 4 8.017 -3.159 3.860 1.00 25.00 O ATOM 52 CB SER A 4 5.165 -2.969 2.400 1.00 25.00 C ATOM 53 OG SER A 4 3.905 -2.390 2.098 1.00 25.00 O ATOM 0 H SER A 4 4.865 -0.556 2.349 1.00 25.00 H new ATOM 0 HA SER A 4 5.709 -2.262 4.384 1.00 25.00 H new ATOM 0 HB2 SER A 4 5.730 -3.129 1.482 1.00 25.00 H new ATOM 0 HB3 SER A 4 5.024 -3.946 2.862 1.00 25.00 H new ATOM 0 HG SER A 4 3.410 -2.981 1.493 1.00 25.00 H new ATOM 59 N SER A 5 8.080 -1.584 2.266 1.00 25.00 N ATOM 60 CA SER A 5 9.512 -1.753 2.027 1.00 25.00 C ATOM 61 C SER A 5 10.305 -1.295 3.247 1.00 25.00 C ATOM 62 O SER A 5 11.240 -1.966 3.683 1.00 25.00 O ATOM 63 CB SER A 5 9.944 -0.950 0.797 1.00 25.00 C ATOM 64 OG SER A 5 11.331 -1.104 0.543 1.00 25.00 O ATOM 0 H SER A 5 7.635 -0.868 1.691 1.00 25.00 H new ATOM 0 HA SER A 5 9.712 -2.809 1.847 1.00 25.00 H new ATOM 0 HB2 SER A 5 9.374 -1.278 -0.073 1.00 25.00 H new ATOM 0 HB3 SER A 5 9.715 0.105 0.949 1.00 25.00 H new ATOM 0 HG SER A 5 11.579 -0.582 -0.248 1.00 25.00 H new ATOM 70 N LEU A 6 9.936 -0.150 3.801 1.00 25.00 N ATOM 71 CA LEU A 6 10.611 0.375 4.988 1.00 25.00 C ATOM 72 C LEU A 6 10.182 -0.420 6.218 1.00 25.00 C ATOM 73 O LEU A 6 10.974 -0.692 7.112 1.00 25.00 O ATOM 74 CB LEU A 6 10.274 1.859 5.162 1.00 25.00 C ATOM 75 CG LEU A 6 11.423 2.731 5.704 1.00 25.00 C ATOM 76 CD1 LEU A 6 11.088 4.200 5.460 1.00 25.00 C ATOM 77 CD2 LEU A 6 11.692 2.513 7.192 1.00 25.00 C ATOM 0 H LEU A 6 9.176 0.435 3.453 1.00 25.00 H new ATOM 0 HA LEU A 6 11.690 0.275 4.867 1.00 25.00 H new ATOM 0 HB2 LEU A 6 9.958 2.259 4.199 1.00 25.00 H new ATOM 0 HB3 LEU A 6 9.423 1.946 5.838 1.00 25.00 H new ATOM 0 HG LEU A 6 12.329 2.439 5.173 1.00 25.00 H new ATOM 0 HD11 LEU A 6 11.896 4.825 5.840 1.00 25.00 H new ATOM 0 HD12 LEU A 6 10.968 4.373 4.391 1.00 25.00 H new ATOM 0 HD13 LEU A 6 10.161 4.452 5.975 1.00 25.00 H new ATOM 0 HD21 LEU A 6 12.512 3.156 7.512 1.00 25.00 H new ATOM 0 HD22 LEU A 6 10.796 2.756 7.763 1.00 25.00 H new ATOM 0 HD23 LEU A 6 11.960 1.471 7.364 1.00 25.00 H new ATOM 89 N TRP A 7 8.923 -0.822 6.230 1.00 25.00 N ATOM 90 CA TRP A 7 8.350 -1.562 7.341 1.00 25.00 C ATOM 91 C TRP A 7 9.121 -2.848 7.610 1.00 25.00 C ATOM 92 O TRP A 7 9.449 -3.160 8.745 1.00 25.00 O ATOM 93 CB TRP A 7 6.887 -1.880 7.046 1.00 25.00 C ATOM 94 CG TRP A 7 6.166 -2.358 8.232 1.00 25.00 C ATOM 95 CD1 TRP A 7 5.380 -1.632 9.053 1.00 25.00 C ATOM 96 CD2 TRP A 7 6.153 -3.693 8.764 1.00 25.00 C ATOM 97 NE1 TRP A 7 4.876 -2.387 10.063 1.00 25.00 N ATOM 98 CE2 TRP A 7 5.344 -3.668 9.934 1.00 25.00 C ATOM 99 CE3 TRP A 7 6.748 -4.909 8.374 1.00 25.00 C ATOM 100 CZ2 TRP A 7 5.135 -4.815 10.727 1.00 25.00 C ATOM 101 CZ3 TRP A 7 6.540 -6.057 9.159 1.00 25.00 C ATOM 102 CH2 TRP A 7 5.742 -6.000 10.332 1.00 25.00 C ATOM 0 H TRP A 7 8.268 -0.644 5.468 1.00 25.00 H new ATOM 0 HA TRP A 7 8.417 -0.941 8.234 1.00 25.00 H new ATOM 0 HB2 TRP A 7 6.395 -0.987 6.661 1.00 25.00 H new ATOM 0 HB3 TRP A 7 6.834 -2.636 6.263 1.00 25.00 H new ATOM 0 HD1 TRP A 7 5.176 -0.579 8.923 1.00 25.00 H new ATOM 0 HE1 TRP A 7 4.251 -2.055 10.798 1.00 25.00 H new ATOM 0 HE3 TRP A 7 7.356 -4.959 7.483 1.00 25.00 H new ATOM 0 HZ2 TRP A 7 4.521 -4.773 11.615 1.00 25.00 H new ATOM 0 HZ3 TRP A 7 6.992 -6.993 8.866 1.00 25.00 H new ATOM 0 HH2 TRP A 7 5.605 -6.892 10.926 1.00 25.00 H new ATOM 113 N LYS A 8 9.463 -3.586 6.567 1.00 25.00 N ATOM 114 CA LYS A 8 10.219 -4.824 6.762 1.00 25.00 C ATOM 115 C LYS A 8 11.649 -4.564 7.243 1.00 25.00 C ATOM 116 O LYS A 8 12.248 -5.423 7.872 1.00 25.00 O ATOM 117 CB LYS A 8 10.181 -5.698 5.515 1.00 25.00 C ATOM 118 CG LYS A 8 8.837 -6.417 5.386 1.00 25.00 C ATOM 119 CD LYS A 8 8.825 -7.401 4.228 1.00 25.00 C ATOM 120 CE LYS A 8 7.492 -8.152 4.159 1.00 25.00 C ATOM 121 NZ LYS A 8 7.352 -9.186 5.248 1.00 25.00 N ATOM 0 H LYS A 8 9.239 -3.362 5.597 1.00 25.00 H new ATOM 0 HA LYS A 8 9.727 -5.378 7.561 1.00 25.00 H new ATOM 0 HB2 LYS A 8 10.354 -5.084 4.631 1.00 25.00 H new ATOM 0 HB3 LYS A 8 10.986 -6.431 5.557 1.00 25.00 H new ATOM 0 HG2 LYS A 8 8.619 -6.946 6.314 1.00 25.00 H new ATOM 0 HG3 LYS A 8 8.045 -5.682 5.245 1.00 25.00 H new ATOM 0 HD2 LYS A 8 8.995 -6.869 3.292 1.00 25.00 H new ATOM 0 HD3 LYS A 8 9.642 -8.113 4.343 1.00 25.00 H new ATOM 0 HE2 LYS A 8 6.672 -7.437 4.234 1.00 25.00 H new ATOM 0 HE3 LYS A 8 7.403 -8.638 3.188 1.00 25.00 H new ATOM 0 HZ1 LYS A 8 6.448 -9.688 5.136 1.00 25.00 H new ATOM 0 HZ2 LYS A 8 8.136 -9.866 5.184 1.00 25.00 H new ATOM 0 HZ3 LYS A 8 7.375 -8.718 6.176 1.00 25.00 H new ATOM 135 N LYS A 9 12.193 -3.380 6.992 1.00 25.00 N ATOM 136 CA LYS A 9 13.516 -3.043 7.538 1.00 25.00 C ATOM 137 C LYS A 9 13.413 -2.852 9.053 1.00 25.00 C ATOM 138 O LYS A 9 14.220 -3.391 9.804 1.00 25.00 O ATOM 139 CB LYS A 9 14.086 -1.777 6.884 1.00 25.00 C ATOM 140 CG LYS A 9 14.303 -1.916 5.385 1.00 25.00 C ATOM 141 CD LYS A 9 14.812 -0.613 4.774 1.00 25.00 C ATOM 142 CE LYS A 9 15.006 -0.749 3.261 1.00 25.00 C ATOM 143 NZ LYS A 9 13.700 -0.897 2.527 1.00 25.00 N ATOM 0 H LYS A 9 11.758 -2.649 6.429 1.00 25.00 H new ATOM 0 HA LYS A 9 14.196 -3.866 7.318 1.00 25.00 H new ATOM 0 HB2 LYS A 9 13.408 -0.944 7.070 1.00 25.00 H new ATOM 0 HB3 LYS A 9 15.035 -1.527 7.359 1.00 25.00 H new ATOM 0 HG2 LYS A 9 15.019 -2.715 5.192 1.00 25.00 H new ATOM 0 HG3 LYS A 9 13.368 -2.204 4.905 1.00 25.00 H new ATOM 0 HD2 LYS A 9 14.105 0.190 4.982 1.00 25.00 H new ATOM 0 HD3 LYS A 9 15.757 -0.334 5.241 1.00 25.00 H new ATOM 0 HE2 LYS A 9 15.534 0.127 2.885 1.00 25.00 H new ATOM 0 HE3 LYS A 9 15.636 -1.614 3.054 1.00 25.00 H new ATOM 0 HZ1 LYS A 9 13.771 -1.681 1.847 1.00 25.00 H new ATOM 0 HZ2 LYS A 9 12.940 -1.097 3.208 1.00 25.00 H new ATOM 0 HZ3 LYS A 9 13.486 -0.016 2.018 1.00 25.00 H new ATOM 157 N LEU A 10 12.404 -2.115 9.506 1.00 25.00 N ATOM 158 CA LEU A 10 12.210 -1.881 10.948 1.00 25.00 C ATOM 159 C LEU A 10 11.701 -3.140 11.660 1.00 25.00 C ATOM 160 O LEU A 10 11.888 -3.293 12.862 1.00 25.00 O ATOM 161 CB LEU A 10 11.324 -0.648 11.220 1.00 25.00 C ATOM 162 CG LEU A 10 9.884 -0.561 10.682 1.00 25.00 C ATOM 163 CD1 LEU A 10 8.877 -1.355 11.514 1.00 25.00 C ATOM 164 CD2 LEU A 10 9.456 0.905 10.646 1.00 25.00 C ATOM 0 H LEU A 10 11.709 -1.669 8.908 1.00 25.00 H new ATOM 0 HA LEU A 10 13.187 -1.653 11.374 1.00 25.00 H new ATOM 0 HB2 LEU A 10 11.266 -0.531 12.302 1.00 25.00 H new ATOM 0 HB3 LEU A 10 11.860 0.219 10.834 1.00 25.00 H new ATOM 0 HG LEU A 10 9.888 -1.001 9.685 1.00 25.00 H new ATOM 0 HD11 LEU A 10 7.883 -1.250 11.079 1.00 25.00 H new ATOM 0 HD12 LEU A 10 9.161 -2.407 11.521 1.00 25.00 H new ATOM 0 HD13 LEU A 10 8.868 -0.974 12.535 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.437 0.977 10.266 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.498 1.321 11.652 1.00 25.00 H new ATOM 0 HD23 LEU A 10 10.127 1.464 9.994 1.00 25.00 H new ATOM 176 N LYS A 11 11.126 -4.068 10.901 1.00 25.00 N ATOM 177 CA LYS A 11 10.702 -5.380 11.419 1.00 25.00 C ATOM 178 C LYS A 11 11.849 -6.096 12.126 1.00 25.00 C ATOM 179 O LYS A 11 11.624 -6.895 13.015 1.00 25.00 O ATOM 180 CB LYS A 11 10.206 -6.256 10.267 1.00 25.00 C ATOM 181 CG LYS A 11 9.504 -7.547 10.671 1.00 25.00 C ATOM 182 CD LYS A 11 9.583 -8.548 9.524 1.00 25.00 C ATOM 183 CE LYS A 11 8.796 -9.814 9.821 1.00 25.00 C ATOM 184 NZ LYS A 11 7.344 -9.583 9.562 1.00 25.00 N ATOM 0 H LYS A 11 10.937 -3.939 9.907 1.00 25.00 H new ATOM 0 HA LYS A 11 9.900 -5.211 12.138 1.00 25.00 H new ATOM 0 HB2 LYS A 11 9.521 -5.668 9.657 1.00 25.00 H new ATOM 0 HB3 LYS A 11 11.057 -6.510 9.636 1.00 25.00 H new ATOM 0 HG2 LYS A 11 9.970 -7.963 11.564 1.00 25.00 H new ATOM 0 HG3 LYS A 11 8.462 -7.345 10.920 1.00 25.00 H new ATOM 0 HD2 LYS A 11 9.200 -8.088 8.613 1.00 25.00 H new ATOM 0 HD3 LYS A 11 10.626 -8.804 9.337 1.00 25.00 H new ATOM 0 HE2 LYS A 11 9.159 -10.632 9.200 1.00 25.00 H new ATOM 0 HE3 LYS A 11 8.946 -10.111 10.859 1.00 25.00 H new ATOM 0 HZ1 LYS A 11 6.812 -10.453 9.767 1.00 25.00 H new ATOM 0 HZ2 LYS A 11 7.000 -8.815 10.173 1.00 25.00 H new ATOM 0 HZ3 LYS A 11 7.207 -9.320 8.565 1.00 25.00 H new ATOM 198 N LYS A 12 13.083 -5.791 11.752 1.00 25.00 N ATOM 199 CA LYS A 12 14.249 -6.381 12.409 1.00 25.00 C ATOM 200 C LYS A 12 14.257 -6.119 13.914 1.00 25.00 C ATOM 201 O LYS A 12 14.685 -6.962 14.688 1.00 25.00 O ATOM 202 CB LYS A 12 15.525 -5.817 11.772 1.00 25.00 C ATOM 203 CG LYS A 12 16.812 -6.476 12.249 1.00 25.00 C ATOM 204 CD LYS A 12 18.026 -5.796 11.633 1.00 25.00 C ATOM 205 CE LYS A 12 19.319 -6.455 12.109 1.00 25.00 C ATOM 206 NZ LYS A 12 20.530 -5.752 11.553 1.00 25.00 N ATOM 0 H LYS A 12 13.307 -5.140 10.999 1.00 25.00 H new ATOM 0 HA LYS A 12 14.203 -7.461 12.271 1.00 25.00 H new ATOM 0 HB2 LYS A 12 15.455 -5.926 10.690 1.00 25.00 H new ATOM 0 HB3 LYS A 12 15.579 -4.749 11.981 1.00 25.00 H new ATOM 0 HG2 LYS A 12 16.872 -6.423 13.336 1.00 25.00 H new ATOM 0 HG3 LYS A 12 16.806 -7.533 11.981 1.00 25.00 H new ATOM 0 HD2 LYS A 12 17.965 -5.849 10.546 1.00 25.00 H new ATOM 0 HD3 LYS A 12 18.031 -4.740 11.901 1.00 25.00 H new ATOM 0 HE2 LYS A 12 19.357 -6.442 13.198 1.00 25.00 H new ATOM 0 HE3 LYS A 12 19.331 -7.501 11.802 1.00 25.00 H new ATOM 0 HZ1 LYS A 12 21.392 -6.223 11.894 1.00 25.00 H new ATOM 0 HZ2 LYS A 12 20.505 -5.787 10.514 1.00 25.00 H new ATOM 0 HZ3 LYS A 12 20.530 -4.760 11.866 1.00 25.00 H new ATOM 220 N ILE A 13 13.776 -4.951 14.313 1.00 25.00 N ATOM 221 CA ILE A 13 13.696 -4.585 15.724 1.00 25.00 C ATOM 222 C ILE A 13 12.538 -5.352 16.368 1.00 25.00 C ATOM 223 O ILE A 13 12.627 -5.796 17.496 1.00 25.00 O ATOM 224 CB ILE A 13 13.450 -3.046 15.882 1.00 25.00 C ATOM 225 CG1 ILE A 13 14.558 -2.250 15.152 1.00 25.00 C ATOM 226 CG2 ILE A 13 13.401 -2.648 17.380 1.00 25.00 C ATOM 227 CD1 ILE A 13 14.263 -0.748 14.998 1.00 25.00 C ATOM 0 H ILE A 13 13.432 -4.233 13.675 1.00 25.00 H new ATOM 0 HA ILE A 13 14.637 -4.838 16.212 1.00 25.00 H new ATOM 0 HB ILE A 13 12.487 -2.804 15.432 1.00 25.00 H new ATOM 0 HG12 ILE A 13 15.494 -2.370 15.697 1.00 25.00 H new ATOM 0 HG13 ILE A 13 14.707 -2.682 14.163 1.00 25.00 H new ATOM 0 HG21 ILE A 13 13.229 -1.575 17.466 1.00 25.00 H new ATOM 0 HG22 ILE A 13 12.591 -3.186 17.873 1.00 25.00 H new ATOM 0 HG23 ILE A 13 14.348 -2.903 17.855 1.00 25.00 H new ATOM 0 HD11 ILE A 13 15.090 -0.266 14.476 1.00 25.00 H new ATOM 0 HD12 ILE A 13 13.345 -0.614 14.425 1.00 25.00 H new ATOM 0 HD13 ILE A 13 14.144 -0.298 15.983 1.00 25.00 H new ATOM 239 N ILE A 14 11.454 -5.503 15.620 1.00 25.00 N ATOM 240 CA ILE A 14 10.238 -6.173 16.114 1.00 25.00 C ATOM 241 C ILE A 14 10.526 -7.656 16.370 1.00 25.00 C ATOM 242 O ILE A 14 9.985 -8.271 17.280 1.00 25.00 O ATOM 243 CB ILE A 14 9.062 -6.025 15.077 1.00 25.00 C ATOM 244 CG1 ILE A 14 8.793 -4.525 14.813 1.00 25.00 C ATOM 245 CG2 ILE A 14 7.767 -6.722 15.586 1.00 25.00 C ATOM 246 CD1 ILE A 14 7.682 -4.230 13.775 1.00 25.00 C ATOM 0 H ILE A 14 11.383 -5.170 14.658 1.00 25.00 H new ATOM 0 HA ILE A 14 9.937 -5.699 17.048 1.00 25.00 H new ATOM 0 HB ILE A 14 9.358 -6.513 14.148 1.00 25.00 H new ATOM 0 HG12 ILE A 14 8.524 -4.049 15.756 1.00 25.00 H new ATOM 0 HG13 ILE A 14 9.719 -4.060 14.474 1.00 25.00 H new ATOM 0 HG21 ILE A 14 6.975 -6.601 14.847 1.00 25.00 H new ATOM 0 HG22 ILE A 14 7.961 -7.783 15.740 1.00 25.00 H new ATOM 0 HG23 ILE A 14 7.457 -6.270 16.528 1.00 25.00 H new ATOM 0 HD11 ILE A 14 7.569 -3.152 13.660 1.00 25.00 H new ATOM 0 HD12 ILE A 14 7.954 -4.671 12.816 1.00 25.00 H new ATOM 0 HD13 ILE A 14 6.741 -4.659 14.118 1.00 25.00 H new ATOM 258 N ALA A 15 11.400 -8.210 15.548 1.00 25.00 N ATOM 259 CA ALA A 15 11.790 -9.614 15.624 1.00 25.00 C ATOM 260 C ALA A 15 12.791 -9.916 16.756 1.00 25.00 C ATOM 261 O ALA A 15 13.312 -11.035 16.835 1.00 25.00 O ATOM 262 CB ALA A 15 12.382 -10.042 14.271 1.00 25.00 C ATOM 0 H ALA A 15 11.866 -7.696 14.800 1.00 25.00 H new ATOM 0 HA ALA A 15 10.891 -10.186 15.855 1.00 25.00 H new ATOM 0 HB1 ALA A 15 12.677 -11.090 14.318 1.00 25.00 H new ATOM 0 HB2 ALA A 15 11.635 -9.910 13.489 1.00 25.00 H new ATOM 0 HB3 ALA A 15 13.255 -9.430 14.046 1.00 25.00 H new