USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 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 TRP N :NH3+ -167:sc= -3.85! (180deg=-4.22!) USER MOD Single : A 2 LYS NZ :NH3+ 174:sc= -0.392 (180deg=-0.44) USER MOD Single : A 5 SER OG : rot 71:sc= 0.0319 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 10 LYS NZ :NH3+ -143:sc=-0.000575 (180deg=-0.724) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.416 0.030 0.110 1.00 63.31 N ATOM 2 CA TRP A 1 2.155 0.031 -1.148 1.00 33.51 C ATOM 3 C TRP A 1 3.344 -0.921 -1.081 1.00 42.04 C ATOM 4 O TRP A 1 3.271 -1.980 -0.457 1.00 4.51 O ATOM 5 CB TRP A 1 2.635 1.444 -1.480 1.00 53.24 C ATOM 6 CG TRP A 1 3.633 1.979 -0.499 1.00 21.22 C ATOM 7 CD1 TRP A 1 4.969 2.167 -0.709 1.00 43.31 C ATOM 8 CD2 TRP A 1 3.375 2.392 0.848 1.00 73.34 C ATOM 9 NE1 TRP A 1 5.557 2.672 0.426 1.00 41.45 N ATOM 10 CE2 TRP A 1 4.600 2.820 1.394 1.00 2.04 C ATOM 11 CE3 TRP A 1 2.227 2.443 1.644 1.00 44.33 C ATOM 12 CZ2 TRP A 1 4.708 3.291 2.700 1.00 1.41 C ATOM 13 CZ3 TRP A 1 2.336 2.911 2.939 1.00 2.04 C ATOM 14 CH2 TRP A 1 3.569 3.331 3.457 1.00 32.21 C ATOM 0 H1 TRP A 1 0.500 0.504 -0.025 1.00 63.31 H new ATOM 0 H2 TRP A 1 1.256 -0.950 0.418 1.00 63.31 H new ATOM 0 H3 TRP A 1 1.964 0.535 0.835 1.00 63.31 H new ATOM 0 HA TRP A 1 1.484 -0.311 -1.936 1.00 33.51 H new ATOM 0 HB2 TRP A 1 3.079 1.444 -2.476 1.00 53.24 H new ATOM 0 HB3 TRP A 1 1.775 2.113 -1.514 1.00 53.24 H new ATOM 0 HD1 TRP A 1 5.487 1.951 -1.631 1.00 43.31 H new ATOM 0 HE1 TRP A 1 6.546 2.900 0.530 1.00 41.45 H new ATOM 0 HE3 TRP A 1 1.272 2.122 1.254 1.00 44.33 H new ATOM 0 HZ2 TRP A 1 5.657 3.613 3.101 1.00 1.41 H new ATOM 0 HZ3 TRP A 1 1.456 2.954 3.563 1.00 2.04 H new ATOM 0 HH2 TRP A 1 3.621 3.693 4.473 1.00 32.21 H new ATOM 25 N LYS A 2 4.440 -0.538 -1.729 1.00 34.13 N ATOM 26 CA LYS A 2 5.646 -1.356 -1.742 1.00 64.31 C ATOM 27 C LYS A 2 6.088 -1.698 -0.323 1.00 35.44 C ATOM 28 O LYS A 2 6.600 -2.789 -0.067 1.00 11.14 O ATOM 29 CB LYS A 2 6.774 -0.627 -2.476 1.00 52.30 C ATOM 30 CG LYS A 2 8.086 -0.609 -1.711 1.00 12.51 C ATOM 31 CD LYS A 2 8.161 0.576 -0.762 1.00 24.21 C ATOM 32 CE LYS A 2 8.895 1.750 -1.393 1.00 32.53 C ATOM 33 NZ LYS A 2 8.257 2.182 -2.667 1.00 64.43 N ATOM 0 H LYS A 2 4.517 0.334 -2.252 1.00 34.13 H new ATOM 0 HA LYS A 2 5.419 -2.284 -2.267 1.00 64.31 H new ATOM 0 HB2 LYS A 2 6.934 -1.103 -3.443 1.00 52.30 H new ATOM 0 HB3 LYS A 2 6.464 0.399 -2.673 1.00 52.30 H new ATOM 0 HG2 LYS A 2 8.192 -1.536 -1.147 1.00 12.51 H new ATOM 0 HG3 LYS A 2 8.918 -0.567 -2.414 1.00 12.51 H new ATOM 0 HD2 LYS A 2 7.153 0.884 -0.482 1.00 24.21 H new ATOM 0 HD3 LYS A 2 8.670 0.278 0.155 1.00 24.21 H new ATOM 0 HE2 LYS A 2 8.912 2.586 -0.694 1.00 32.53 H new ATOM 0 HE3 LYS A 2 9.932 1.471 -1.582 1.00 32.53 H new ATOM 0 HZ1 LYS A 2 8.723 3.045 -3.013 1.00 64.43 H new ATOM 0 HZ2 LYS A 2 8.353 1.428 -3.377 1.00 64.43 H new ATOM 0 HZ3 LYS A 2 7.249 2.375 -2.502 1.00 64.43 H new ATOM 47 N LEU A 3 5.884 -0.762 0.597 1.00 4.40 N ATOM 48 CA LEU A 3 6.260 -0.965 1.992 1.00 11.30 C ATOM 49 C LEU A 3 5.285 -1.910 2.686 1.00 32.13 C ATOM 50 O LEU A 3 5.562 -2.415 3.775 1.00 13.02 O ATOM 51 CB LEU A 3 6.302 0.375 2.730 1.00 60.24 C ATOM 52 CG LEU A 3 6.715 0.318 4.201 1.00 42.33 C ATOM 53 CD1 LEU A 3 5.515 0.006 5.081 1.00 52.03 C ATOM 54 CD2 LEU A 3 7.813 -0.715 4.407 1.00 42.01 C ATOM 0 H LEU A 3 5.460 0.145 0.402 1.00 4.40 H new ATOM 0 HA LEU A 3 7.252 -1.416 2.013 1.00 11.30 H new ATOM 0 HB2 LEU A 3 6.992 1.035 2.205 1.00 60.24 H new ATOM 0 HB3 LEU A 3 5.315 0.832 2.668 1.00 60.24 H new ATOM 0 HG LEU A 3 7.105 1.295 4.487 1.00 42.33 H new ATOM 0 HD11 LEU A 3 5.829 -0.030 6.124 1.00 52.03 H new ATOM 0 HD12 LEU A 3 4.760 0.782 4.956 1.00 52.03 H new ATOM 0 HD13 LEU A 3 5.095 -0.958 4.795 1.00 52.03 H new ATOM 0 HD21 LEU A 3 8.094 -0.742 5.460 1.00 42.01 H new ATOM 0 HD22 LEU A 3 7.450 -1.697 4.103 1.00 42.01 H new ATOM 0 HD23 LEU A 3 8.682 -0.447 3.806 1.00 42.01 H new ATOM 66 N LEU A 4 4.144 -2.147 2.049 1.00 73.21 N ATOM 67 CA LEU A 4 3.127 -3.035 2.604 1.00 44.51 C ATOM 68 C LEU A 4 3.213 -4.422 1.975 1.00 4.41 C ATOM 69 O LEU A 4 2.976 -5.431 2.639 1.00 53.32 O ATOM 70 CB LEU A 4 1.733 -2.447 2.382 1.00 53.14 C ATOM 71 CG LEU A 4 1.234 -1.479 3.455 1.00 54.54 C ATOM 72 CD1 LEU A 4 1.256 -2.141 4.823 1.00 4.45 C ATOM 73 CD2 LEU A 4 2.073 -0.209 3.460 1.00 63.41 C ATOM 0 H LEU A 4 3.899 -1.737 1.148 1.00 73.21 H new ATOM 0 HA LEU A 4 3.308 -3.130 3.675 1.00 44.51 H new ATOM 0 HB2 LEU A 4 1.728 -1.929 1.423 1.00 53.14 H new ATOM 0 HB3 LEU A 4 1.022 -3.269 2.304 1.00 53.14 H new ATOM 0 HG LEU A 4 0.204 -1.208 3.222 1.00 54.54 H new ATOM 0 HD11 LEU A 4 0.898 -1.437 5.574 1.00 4.45 H new ATOM 0 HD12 LEU A 4 0.611 -3.020 4.812 1.00 4.45 H new ATOM 0 HD13 LEU A 4 2.275 -2.442 5.065 1.00 4.45 H new ATOM 0 HD21 LEU A 4 1.703 0.468 4.230 1.00 63.41 H new ATOM 0 HD22 LEU A 4 3.113 -0.461 3.667 1.00 63.41 H new ATOM 0 HD23 LEU A 4 2.004 0.276 2.486 1.00 63.41 H new ATOM 85 N SER A 5 3.557 -4.464 0.692 1.00 52.43 N ATOM 86 CA SER A 5 3.673 -5.727 -0.027 1.00 51.24 C ATOM 87 C SER A 5 5.021 -6.387 0.248 1.00 52.44 C ATOM 88 O SER A 5 5.127 -7.612 0.296 1.00 24.24 O ATOM 89 CB SER A 5 3.501 -5.500 -1.531 1.00 14.04 C ATOM 90 OG SER A 5 2.315 -4.774 -1.804 1.00 74.21 O ATOM 0 H SER A 5 3.760 -3.638 0.129 1.00 52.43 H new ATOM 0 HA SER A 5 2.884 -6.391 0.326 1.00 51.24 H new ATOM 0 HB2 SER A 5 4.362 -4.957 -1.921 1.00 14.04 H new ATOM 0 HB3 SER A 5 3.470 -6.460 -2.046 1.00 14.04 H new ATOM 0 HG SER A 5 2.422 -3.848 -1.502 1.00 74.21 H new ATOM 96 N LYS A 6 6.049 -5.564 0.427 1.00 61.52 N ATOM 97 CA LYS A 6 7.391 -6.065 0.698 1.00 23.13 C ATOM 98 C LYS A 6 7.456 -6.734 2.068 1.00 51.22 C ATOM 99 O LYS A 6 8.080 -7.782 2.228 1.00 24.01 O ATOM 100 CB LYS A 6 8.408 -4.923 0.628 1.00 32.21 C ATOM 101 CG LYS A 6 9.729 -5.243 1.305 1.00 3.22 C ATOM 102 CD LYS A 6 9.870 -4.509 2.628 1.00 32.24 C ATOM 103 CE LYS A 6 10.977 -3.468 2.573 1.00 0.24 C ATOM 104 NZ LYS A 6 11.293 -2.922 3.923 1.00 74.14 N ATOM 0 H LYS A 6 5.978 -4.547 0.389 1.00 61.52 H new ATOM 0 HA LYS A 6 7.635 -6.808 -0.062 1.00 23.13 H new ATOM 0 HB2 LYS A 6 8.595 -4.678 -0.417 1.00 32.21 H new ATOM 0 HB3 LYS A 6 7.977 -4.035 1.091 1.00 32.21 H new ATOM 0 HG2 LYS A 6 9.801 -6.317 1.474 1.00 3.22 H new ATOM 0 HG3 LYS A 6 10.553 -4.968 0.646 1.00 3.22 H new ATOM 0 HD2 LYS A 6 8.926 -4.025 2.879 1.00 32.24 H new ATOM 0 HD3 LYS A 6 10.082 -5.225 3.422 1.00 32.24 H new ATOM 0 HE2 LYS A 6 11.874 -3.914 2.143 1.00 0.24 H new ATOM 0 HE3 LYS A 6 10.677 -2.654 1.913 1.00 0.24 H new ATOM 0 HZ1 LYS A 6 12.052 -2.216 3.843 1.00 74.14 H new ATOM 0 HZ2 LYS A 6 10.444 -2.474 4.324 1.00 74.14 H new ATOM 0 HZ3 LYS A 6 11.603 -3.695 4.546 1.00 74.14 H new ATOM 118 N ALA A 7 6.805 -6.121 3.052 1.00 64.34 N ATOM 119 CA ALA A 7 6.786 -6.660 4.406 1.00 4.40 C ATOM 120 C ALA A 7 5.753 -7.773 4.540 1.00 51.11 C ATOM 121 O ALA A 7 5.971 -8.751 5.254 1.00 12.02 O ATOM 122 CB ALA A 7 6.505 -5.552 5.410 1.00 13.23 C ATOM 0 H ALA A 7 6.284 -5.252 2.936 1.00 64.34 H new ATOM 0 HA ALA A 7 7.768 -7.085 4.615 1.00 4.40 H new ATOM 0 HB1 ALA A 7 6.494 -5.968 6.417 1.00 13.23 H new ATOM 0 HB2 ALA A 7 7.283 -4.792 5.340 1.00 13.23 H new ATOM 0 HB3 ALA A 7 5.537 -5.101 5.193 1.00 13.23 H new ATOM 128 N GLN A 8 4.628 -7.616 3.849 1.00 64.31 N ATOM 129 CA GLN A 8 3.561 -8.609 3.893 1.00 50.33 C ATOM 130 C GLN A 8 3.921 -9.833 3.057 1.00 51.41 C ATOM 131 O GLN A 8 3.463 -10.941 3.334 1.00 44.30 O ATOM 132 CB GLN A 8 2.250 -8.001 3.391 1.00 60.14 C ATOM 133 CG GLN A 8 1.104 -8.998 3.323 1.00 0.44 C ATOM 134 CD GLN A 8 -0.221 -8.393 3.745 1.00 44.10 C ATOM 135 OE1 GLN A 8 -0.509 -7.233 3.449 1.00 3.35 O ATOM 136 NE2 GLN A 8 -1.036 -9.178 4.440 1.00 43.12 N ATOM 0 H GLN A 8 4.432 -6.812 3.253 1.00 64.31 H new ATOM 0 HA GLN A 8 3.434 -8.924 4.929 1.00 50.33 H new ATOM 0 HB2 GLN A 8 1.966 -7.178 4.047 1.00 60.14 H new ATOM 0 HB3 GLN A 8 2.412 -7.578 2.400 1.00 60.14 H new ATOM 0 HG2 GLN A 8 1.018 -9.378 2.305 1.00 0.44 H new ATOM 0 HG3 GLN A 8 1.330 -9.850 3.963 1.00 0.44 H new ATOM 0 HE21 GLN A 8 -0.757 -10.133 4.663 1.00 43.12 H new ATOM 0 HE22 GLN A 8 -1.941 -8.826 4.751 1.00 43.12 H new ATOM 145 N GLU A 9 4.743 -9.623 2.033 1.00 32.22 N ATOM 146 CA GLU A 9 5.162 -10.710 1.157 1.00 64.34 C ATOM 147 C GLU A 9 5.737 -11.870 1.965 1.00 71.10 C ATOM 148 O GLU A 9 5.505 -13.037 1.649 1.00 31.43 O ATOM 149 CB GLU A 9 6.201 -10.212 0.150 1.00 5.43 C ATOM 150 CG GLU A 9 6.945 -11.329 -0.561 1.00 24.40 C ATOM 151 CD GLU A 9 7.599 -10.868 -1.849 1.00 50.21 C ATOM 152 OE1 GLU A 9 7.636 -9.643 -2.089 1.00 12.40 O ATOM 153 OE2 GLU A 9 8.073 -11.731 -2.617 1.00 1.21 O ATOM 0 H GLU A 9 5.131 -8.711 1.790 1.00 32.22 H new ATOM 0 HA GLU A 9 4.284 -11.065 0.617 1.00 64.34 H new ATOM 0 HB2 GLU A 9 5.704 -9.588 -0.593 1.00 5.43 H new ATOM 0 HB3 GLU A 9 6.922 -9.579 0.668 1.00 5.43 H new ATOM 0 HG2 GLU A 9 7.708 -11.733 0.105 1.00 24.40 H new ATOM 0 HG3 GLU A 9 6.251 -12.140 -0.781 1.00 24.40 H new ATOM 160 N LYS A 10 6.489 -11.540 3.010 1.00 73.23 N ATOM 161 CA LYS A 10 7.097 -12.552 3.865 1.00 20.02 C ATOM 162 C LYS A 10 6.157 -12.940 5.002 1.00 10.01 C ATOM 163 O LYS A 10 6.567 -13.586 5.966 1.00 33.45 O ATOM 164 CB LYS A 10 8.420 -12.038 4.437 1.00 44.15 C ATOM 165 CG LYS A 10 8.272 -10.786 5.283 1.00 13.33 C ATOM 166 CD LYS A 10 8.788 -9.556 4.555 1.00 13.25 C ATOM 167 CE LYS A 10 9.595 -8.658 5.481 1.00 61.32 C ATOM 168 NZ LYS A 10 8.814 -8.255 6.683 1.00 52.34 N ATOM 0 H LYS A 10 6.692 -10.579 3.285 1.00 73.23 H new ATOM 0 HA LYS A 10 7.289 -13.436 3.258 1.00 20.02 H new ATOM 0 HB2 LYS A 10 8.874 -12.823 5.042 1.00 44.15 H new ATOM 0 HB3 LYS A 10 9.106 -11.832 3.615 1.00 44.15 H new ATOM 0 HG2 LYS A 10 7.223 -10.643 5.542 1.00 13.33 H new ATOM 0 HG3 LYS A 10 8.817 -10.912 6.218 1.00 13.33 H new ATOM 0 HD2 LYS A 10 9.408 -9.864 3.713 1.00 13.25 H new ATOM 0 HD3 LYS A 10 7.948 -8.996 4.144 1.00 13.25 H new ATOM 0 HE2 LYS A 10 10.500 -9.179 5.794 1.00 61.32 H new ATOM 0 HE3 LYS A 10 9.911 -7.767 4.938 1.00 61.32 H new ATOM 0 HZ1 LYS A 10 9.046 -7.273 6.935 1.00 52.34 H new ATOM 0 HZ2 LYS A 10 7.797 -8.329 6.477 1.00 52.34 H new ATOM 0 HZ3 LYS A 10 9.052 -8.882 7.478 1.00 52.34 H new ATOM 182 N PHE A 11 4.895 -12.543 4.882 1.00 54.53 N ATOM 183 CA PHE A 11 3.896 -12.849 5.899 1.00 22.33 C ATOM 184 C PHE A 11 2.754 -13.671 5.310 1.00 72.51 C ATOM 185 O PHE A 11 2.162 -14.509 5.990 1.00 50.14 O ATOM 186 CB PHE A 11 3.348 -11.559 6.511 1.00 13.34 C ATOM 187 CG PHE A 11 4.383 -10.758 7.249 1.00 35.21 C ATOM 188 CD1 PHE A 11 5.487 -11.378 7.810 1.00 65.44 C ATOM 189 CD2 PHE A 11 4.250 -9.385 7.383 1.00 60.44 C ATOM 190 CE1 PHE A 11 6.442 -10.645 8.489 1.00 52.31 C ATOM 191 CE2 PHE A 11 5.201 -8.646 8.060 1.00 22.53 C ATOM 192 CZ PHE A 11 6.298 -9.277 8.615 1.00 12.02 C ATOM 0 H PHE A 11 4.539 -12.008 4.090 1.00 54.53 H new ATOM 0 HA PHE A 11 4.378 -13.437 6.680 1.00 22.33 H new ATOM 0 HB2 PHE A 11 2.921 -10.944 5.719 1.00 13.34 H new ATOM 0 HB3 PHE A 11 2.536 -11.807 7.195 1.00 13.34 H new ATOM 0 HD1 PHE A 11 5.603 -12.448 7.716 1.00 65.44 H new ATOM 0 HD2 PHE A 11 3.393 -8.887 6.953 1.00 60.44 H new ATOM 0 HE1 PHE A 11 7.299 -11.141 8.920 1.00 52.31 H new ATOM 0 HE2 PHE A 11 5.087 -7.576 8.155 1.00 22.53 H new ATOM 0 HZ PHE A 11 7.042 -8.702 9.146 1.00 12.02 H new ATOM 202 N GLY A 12 2.449 -13.425 4.039 1.00 0.23 N ATOM 203 CA GLY A 12 1.379 -14.149 3.379 1.00 14.01 C ATOM 204 C GLY A 12 1.894 -15.272 2.500 1.00 12.55 C ATOM 205 O GLY A 12 3.002 -15.195 1.970 1.00 51.30 O ATOM 0 H GLY A 12 2.924 -12.737 3.455 1.00 0.23 H new ATOM 0 HA2 GLY A 12 0.705 -14.560 4.131 1.00 14.01 H new ATOM 0 HA3 GLY A 12 0.796 -13.456 2.773 1.00 14.01 H new TER 209 GLY A 12