USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 123 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 LYS N :NH3+ -168:sc= -0.0133 (180deg=-0.161) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 156:sc= -0.0925 (180deg=-0.476) USER MOD Single : A 8 GLN : amide:sc= -0.0567 X(o=-0.057,f=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -165:sc= -0.0527 (180deg=-0.504) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.010 -0.317 -0.311 1.00 52.25 N ATOM 2 CA LYS A 1 2.276 0.047 -0.937 1.00 32.14 C ATOM 3 C LYS A 1 3.188 -1.169 -1.066 1.00 52.00 C ATOM 4 O LYS A 1 3.905 -1.317 -2.057 1.00 34.53 O ATOM 5 CB LYS A 1 2.975 1.138 -0.123 1.00 23.14 C ATOM 6 CG LYS A 1 4.305 1.577 -0.711 1.00 11.43 C ATOM 7 CD LYS A 1 4.162 1.987 -2.167 1.00 5.11 C ATOM 8 CE LYS A 1 4.821 3.332 -2.435 1.00 24.43 C ATOM 9 NZ LYS A 1 4.476 3.860 -3.783 1.00 74.13 N ATOM 0 H1 LYS A 1 0.333 0.466 -0.416 1.00 52.25 H new ATOM 0 H2 LYS A 1 0.628 -1.169 -0.770 1.00 52.25 H new ATOM 0 H3 LYS A 1 1.165 -0.508 0.700 1.00 52.25 H new ATOM 0 HA LYS A 1 2.063 0.427 -1.936 1.00 32.14 H new ATOM 0 HB2 LYS A 1 2.316 2.003 -0.050 1.00 23.14 H new ATOM 0 HB3 LYS A 1 3.138 0.775 0.892 1.00 23.14 H new ATOM 0 HG2 LYS A 1 4.701 2.413 -0.134 1.00 11.43 H new ATOM 0 HG3 LYS A 1 5.026 0.764 -0.630 1.00 11.43 H new ATOM 0 HD2 LYS A 1 4.611 1.227 -2.806 1.00 5.11 H new ATOM 0 HD3 LYS A 1 3.105 2.040 -2.429 1.00 5.11 H new ATOM 0 HE2 LYS A 1 4.509 4.047 -1.674 1.00 24.43 H new ATOM 0 HE3 LYS A 1 5.903 3.229 -2.351 1.00 24.43 H new ATOM 0 HZ1 LYS A 1 4.944 4.777 -3.927 1.00 74.13 H new ATOM 0 HZ2 LYS A 1 4.796 3.190 -4.511 1.00 74.13 H new ATOM 0 HZ3 LYS A 1 3.446 3.982 -3.855 1.00 74.13 H new ATOM 23 N LEU A 2 3.155 -2.037 -0.061 1.00 2.22 N ATOM 24 CA LEU A 2 3.978 -3.241 -0.063 1.00 70.51 C ATOM 25 C LEU A 2 3.686 -4.098 -1.291 1.00 42.11 C ATOM 26 O LEU A 2 4.510 -4.915 -1.701 1.00 13.23 O ATOM 27 CB LEU A 2 3.731 -4.054 1.210 1.00 44.45 C ATOM 28 CG LEU A 2 4.965 -4.693 1.848 1.00 44.54 C ATOM 29 CD1 LEU A 2 5.785 -5.431 0.801 1.00 24.33 C ATOM 30 CD2 LEU A 2 5.812 -3.637 2.544 1.00 24.52 C ATOM 0 H LEU A 2 2.567 -1.929 0.766 1.00 2.22 H new ATOM 0 HA LEU A 2 5.024 -2.936 -0.095 1.00 70.51 H new ATOM 0 HB2 LEU A 2 3.261 -3.403 1.947 1.00 44.45 H new ATOM 0 HB3 LEU A 2 3.016 -4.843 0.980 1.00 44.45 H new ATOM 0 HG LEU A 2 4.633 -5.414 2.595 1.00 44.54 H new ATOM 0 HD11 LEU A 2 6.659 -5.879 1.273 1.00 24.33 H new ATOM 0 HD12 LEU A 2 5.176 -6.213 0.347 1.00 24.33 H new ATOM 0 HD13 LEU A 2 6.108 -4.730 0.031 1.00 24.33 H new ATOM 0 HD21 LEU A 2 6.686 -4.109 2.993 1.00 24.52 H new ATOM 0 HD22 LEU A 2 6.135 -2.892 1.817 1.00 24.52 H new ATOM 0 HD23 LEU A 2 5.222 -3.152 3.322 1.00 24.52 H new ATOM 42 N GLY A 3 2.508 -3.903 -1.876 1.00 31.32 N ATOM 43 CA GLY A 3 2.129 -4.663 -3.053 1.00 21.55 C ATOM 44 C GLY A 3 3.103 -4.480 -4.200 1.00 12.34 C ATOM 45 O GLY A 3 3.123 -5.274 -5.140 1.00 75.11 O ATOM 0 H GLY A 3 1.809 -3.232 -1.556 1.00 31.32 H new ATOM 0 HA2 GLY A 3 2.070 -5.721 -2.795 1.00 21.55 H new ATOM 0 HA3 GLY A 3 1.133 -4.357 -3.374 1.00 21.55 H new ATOM 49 N PHE A 4 3.912 -3.429 -4.124 1.00 42.50 N ATOM 50 CA PHE A 4 4.891 -3.141 -5.166 1.00 24.13 C ATOM 51 C PHE A 4 6.131 -4.015 -5.003 1.00 24.33 C ATOM 52 O PHE A 4 6.733 -4.448 -5.986 1.00 20.53 O ATOM 53 CB PHE A 4 5.287 -1.663 -5.130 1.00 30.53 C ATOM 54 CG PHE A 4 6.760 -1.433 -5.311 1.00 50.45 C ATOM 55 CD1 PHE A 4 7.367 -1.673 -6.534 1.00 33.43 C ATOM 56 CD2 PHE A 4 7.538 -0.974 -4.260 1.00 73.44 C ATOM 57 CE1 PHE A 4 8.722 -1.463 -6.703 1.00 40.52 C ATOM 58 CE2 PHE A 4 8.894 -0.761 -4.424 1.00 74.31 C ATOM 59 CZ PHE A 4 9.486 -1.005 -5.648 1.00 2.24 C ATOM 0 H PHE A 4 3.909 -2.762 -3.352 1.00 42.50 H new ATOM 0 HA PHE A 4 4.434 -3.364 -6.130 1.00 24.13 H new ATOM 0 HB2 PHE A 4 4.745 -1.131 -5.912 1.00 30.53 H new ATOM 0 HB3 PHE A 4 4.975 -1.234 -4.178 1.00 30.53 H new ATOM 0 HD1 PHE A 4 6.774 -2.028 -7.364 1.00 33.43 H new ATOM 0 HD2 PHE A 4 7.080 -0.780 -3.302 1.00 73.44 H new ATOM 0 HE1 PHE A 4 9.183 -1.657 -7.660 1.00 40.52 H new ATOM 0 HE2 PHE A 4 9.490 -0.404 -3.597 1.00 74.31 H new ATOM 0 HZ PHE A 4 10.545 -0.838 -5.780 1.00 2.24 H new ATOM 69 N PHE A 5 6.508 -4.270 -3.754 1.00 64.11 N ATOM 70 CA PHE A 5 7.677 -5.091 -3.461 1.00 4.01 C ATOM 71 C PHE A 5 7.466 -6.527 -3.932 1.00 13.22 C ATOM 72 O PHE A 5 8.261 -7.063 -4.703 1.00 62.43 O ATOM 73 CB PHE A 5 7.976 -5.073 -1.960 1.00 70.23 C ATOM 74 CG PHE A 5 8.279 -3.703 -1.426 1.00 11.35 C ATOM 75 CD1 PHE A 5 7.265 -2.777 -1.241 1.00 54.10 C ATOM 76 CD2 PHE A 5 9.578 -3.340 -1.107 1.00 34.42 C ATOM 77 CE1 PHE A 5 7.541 -1.515 -0.750 1.00 12.02 C ATOM 78 CE2 PHE A 5 9.860 -2.080 -0.615 1.00 11.12 C ATOM 79 CZ PHE A 5 8.840 -1.166 -0.435 1.00 72.42 C ATOM 0 H PHE A 5 6.021 -3.920 -2.929 1.00 64.11 H new ATOM 0 HA PHE A 5 8.528 -4.673 -3.999 1.00 4.01 H new ATOM 0 HB2 PHE A 5 7.121 -5.483 -1.422 1.00 70.23 H new ATOM 0 HB3 PHE A 5 8.823 -5.728 -1.758 1.00 70.23 H new ATOM 0 HD1 PHE A 5 6.247 -3.045 -1.483 1.00 54.10 H new ATOM 0 HD2 PHE A 5 10.380 -4.051 -1.245 1.00 34.42 H new ATOM 0 HE1 PHE A 5 6.742 -0.802 -0.613 1.00 12.02 H new ATOM 0 HE2 PHE A 5 10.877 -1.810 -0.371 1.00 11.12 H new ATOM 0 HZ PHE A 5 9.058 -0.181 -0.049 1.00 72.42 H new ATOM 89 N LYS A 6 6.387 -7.144 -3.461 1.00 64.44 N ATOM 90 CA LYS A 6 6.068 -8.518 -3.833 1.00 43.32 C ATOM 91 C LYS A 6 5.976 -8.664 -5.349 1.00 13.53 C ATOM 92 O LYS A 6 5.970 -9.776 -5.875 1.00 63.34 O ATOM 93 CB LYS A 6 4.750 -8.950 -3.187 1.00 50.41 C ATOM 94 CG LYS A 6 4.653 -8.601 -1.712 1.00 55.31 C ATOM 95 CD LYS A 6 5.983 -8.795 -1.004 1.00 51.20 C ATOM 96 CE LYS A 6 5.787 -9.190 0.452 1.00 41.33 C ATOM 97 NZ LYS A 6 5.161 -10.535 0.582 1.00 10.52 N ATOM 0 H LYS A 6 5.719 -6.714 -2.821 1.00 64.44 H new ATOM 0 HA LYS A 6 6.870 -9.161 -3.472 1.00 43.32 H new ATOM 0 HB2 LYS A 6 3.923 -8.479 -3.718 1.00 50.41 H new ATOM 0 HB3 LYS A 6 4.633 -10.027 -3.305 1.00 50.41 H new ATOM 0 HG2 LYS A 6 4.329 -7.566 -1.603 1.00 55.31 H new ATOM 0 HG3 LYS A 6 3.894 -9.224 -1.239 1.00 55.31 H new ATOM 0 HD2 LYS A 6 6.560 -9.565 -1.516 1.00 51.20 H new ATOM 0 HD3 LYS A 6 6.563 -7.873 -1.057 1.00 51.20 H new ATOM 0 HE2 LYS A 6 6.750 -9.187 0.962 1.00 41.33 H new ATOM 0 HE3 LYS A 6 5.161 -8.448 0.948 1.00 41.33 H new ATOM 0 HZ1 LYS A 6 5.403 -10.943 1.508 1.00 10.52 H new ATOM 0 HZ2 LYS A 6 4.128 -10.446 0.503 1.00 10.52 H new ATOM 0 HZ3 LYS A 6 5.514 -11.157 -0.173 1.00 10.52 H new ATOM 111 N ARG A 7 5.904 -7.533 -6.044 1.00 64.21 N ATOM 112 CA ARG A 7 5.812 -7.536 -7.499 1.00 44.12 C ATOM 113 C ARG A 7 7.176 -7.806 -8.130 1.00 15.34 C ATOM 114 O ARG A 7 7.309 -8.671 -8.995 1.00 10.15 O ATOM 115 CB ARG A 7 5.263 -6.199 -7.999 1.00 41.52 C ATOM 116 CG ARG A 7 4.865 -6.214 -9.466 1.00 12.21 C ATOM 117 CD ARG A 7 3.874 -7.329 -9.763 1.00 2.24 C ATOM 118 NE ARG A 7 2.723 -6.850 -10.522 1.00 54.04 N ATOM 119 CZ ARG A 7 1.584 -7.525 -10.635 1.00 21.13 C ATOM 120 NH1 ARG A 7 1.446 -8.701 -10.039 1.00 75.51 N ATOM 121 NH2 ARG A 7 0.581 -7.023 -11.344 1.00 31.24 N ATOM 0 H ARG A 7 5.908 -6.604 -5.623 1.00 64.21 H new ATOM 0 HA ARG A 7 5.130 -8.334 -7.793 1.00 44.12 H new ATOM 0 HB2 ARG A 7 4.395 -5.925 -7.399 1.00 41.52 H new ATOM 0 HB3 ARG A 7 6.015 -5.426 -7.843 1.00 41.52 H new ATOM 0 HG2 ARG A 7 4.425 -5.254 -9.735 1.00 12.21 H new ATOM 0 HG3 ARG A 7 5.754 -6.341 -10.084 1.00 12.21 H new ATOM 0 HD2 ARG A 7 4.374 -8.119 -10.323 1.00 2.24 H new ATOM 0 HD3 ARG A 7 3.533 -7.770 -8.826 1.00 2.24 H new ATOM 0 HE ARG A 7 2.797 -5.948 -10.991 1.00 54.04 H new ATOM 0 HH11 ARG A 7 2.215 -9.089 -9.493 1.00 75.51 H new ATOM 0 HH12 ARG A 7 0.571 -9.218 -10.127 1.00 75.51 H new ATOM 0 HH21 ARG A 7 0.684 -6.118 -11.803 1.00 31.24 H new ATOM 0 HH22 ARG A 7 -0.293 -7.542 -11.430 1.00 31.24 H new ATOM 135 N GLN A 8 8.183 -7.059 -7.690 1.00 43.21 N ATOM 136 CA GLN A 8 9.535 -7.217 -8.213 1.00 23.24 C ATOM 137 C GLN A 8 10.338 -8.194 -7.359 1.00 51.41 C ATOM 138 O GLN A 8 11.342 -8.746 -7.809 1.00 21.33 O ATOM 139 CB GLN A 8 10.246 -5.864 -8.265 1.00 42.32 C ATOM 140 CG GLN A 8 11.249 -5.747 -9.402 1.00 55.31 C ATOM 141 CD GLN A 8 11.049 -4.492 -10.229 1.00 3.21 C ATOM 142 OE1 GLN A 8 11.954 -3.665 -10.351 1.00 75.03 O ATOM 143 NE2 GLN A 8 9.861 -4.343 -10.802 1.00 51.14 N ATOM 0 H GLN A 8 8.089 -6.339 -6.974 1.00 43.21 H new ATOM 0 HA GLN A 8 9.462 -7.620 -9.223 1.00 23.24 H new ATOM 0 HB2 GLN A 8 9.501 -5.075 -8.366 1.00 42.32 H new ATOM 0 HB3 GLN A 8 10.761 -5.697 -7.319 1.00 42.32 H new ATOM 0 HG2 GLN A 8 12.259 -5.751 -8.992 1.00 55.31 H new ATOM 0 HG3 GLN A 8 11.164 -6.621 -10.048 1.00 55.31 H new ATOM 0 HE21 GLN A 8 9.140 -5.053 -10.674 1.00 51.14 H new ATOM 0 HE22 GLN A 8 9.669 -3.518 -11.370 1.00 51.14 H new ATOM 152 N TYR A 9 9.889 -8.401 -6.126 1.00 41.22 N ATOM 153 CA TYR A 9 10.567 -9.309 -5.209 1.00 2.55 C ATOM 154 C TYR A 9 10.205 -10.759 -5.510 1.00 61.55 C ATOM 155 O TYR A 9 11.071 -11.634 -5.548 1.00 43.43 O ATOM 156 CB TYR A 9 10.203 -8.971 -3.762 1.00 0.22 C ATOM 157 CG TYR A 9 11.022 -7.842 -3.179 1.00 4.41 C ATOM 158 CD1 TYR A 9 10.805 -6.526 -3.569 1.00 44.02 C ATOM 159 CD2 TYR A 9 12.013 -8.091 -2.237 1.00 1.41 C ATOM 160 CE1 TYR A 9 11.552 -5.491 -3.040 1.00 22.53 C ATOM 161 CE2 TYR A 9 12.764 -7.062 -1.701 1.00 32.10 C ATOM 162 CZ TYR A 9 12.530 -5.764 -2.106 1.00 30.51 C ATOM 163 OH TYR A 9 13.275 -4.737 -1.575 1.00 41.51 O ATOM 0 H TYR A 9 9.059 -7.952 -5.739 1.00 41.22 H new ATOM 0 HA TYR A 9 11.641 -9.186 -5.345 1.00 2.55 H new ATOM 0 HB2 TYR A 9 9.147 -8.705 -3.715 1.00 0.22 H new ATOM 0 HB3 TYR A 9 10.335 -9.860 -3.146 1.00 0.22 H new ATOM 0 HD1 TYR A 9 10.039 -6.308 -4.298 1.00 44.02 H new ATOM 0 HD2 TYR A 9 12.199 -9.106 -1.918 1.00 1.41 H new ATOM 0 HE1 TYR A 9 11.371 -4.474 -3.356 1.00 22.53 H new ATOM 0 HE2 TYR A 9 13.530 -7.273 -0.969 1.00 32.10 H new ATOM 0 HH TYR A 9 13.919 -5.099 -0.931 1.00 41.51 H new ATOM 173 N LYS A 10 8.918 -11.008 -5.726 1.00 32.53 N ATOM 174 CA LYS A 10 8.438 -12.352 -6.027 1.00 13.03 C ATOM 175 C LYS A 10 9.017 -12.854 -7.345 1.00 65.31 C ATOM 176 O LYS A 10 9.290 -14.045 -7.501 1.00 4.44 O ATOM 177 CB LYS A 10 6.909 -12.367 -6.091 1.00 32.00 C ATOM 178 CG LYS A 10 6.325 -13.743 -6.359 1.00 32.33 C ATOM 179 CD LYS A 10 6.199 -14.015 -7.848 1.00 72.53 C ATOM 180 CE LYS A 10 6.686 -15.412 -8.203 1.00 1.01 C ATOM 181 NZ LYS A 10 5.712 -16.137 -9.065 1.00 31.23 N ATOM 0 H LYS A 10 8.188 -10.296 -5.698 1.00 32.53 H new ATOM 0 HA LYS A 10 8.769 -13.016 -5.229 1.00 13.03 H new ATOM 0 HB2 LYS A 10 6.511 -11.990 -5.149 1.00 32.00 H new ATOM 0 HB3 LYS A 10 6.580 -11.683 -6.873 1.00 32.00 H new ATOM 0 HG2 LYS A 10 6.958 -14.503 -5.902 1.00 32.33 H new ATOM 0 HG3 LYS A 10 5.344 -13.821 -5.890 1.00 32.33 H new ATOM 0 HD2 LYS A 10 5.158 -13.903 -8.153 1.00 72.53 H new ATOM 0 HD3 LYS A 10 6.775 -13.275 -8.404 1.00 72.53 H new ATOM 0 HE2 LYS A 10 7.645 -15.343 -8.717 1.00 1.01 H new ATOM 0 HE3 LYS A 10 6.855 -15.981 -7.289 1.00 1.01 H new ATOM 0 HZ1 LYS A 10 6.081 -17.084 -9.285 1.00 31.23 H new ATOM 0 HZ2 LYS A 10 4.805 -16.226 -8.565 1.00 31.23 H new ATOM 0 HZ3 LYS A 10 5.569 -15.608 -9.949 1.00 31.23 H new ATOM 195 N ASP A 11 9.204 -11.940 -8.290 1.00 41.25 N ATOM 196 CA ASP A 11 9.754 -12.290 -9.595 1.00 2.11 C ATOM 197 C ASP A 11 11.223 -12.684 -9.477 1.00 61.41 C ATOM 198 O ASP A 11 11.672 -13.638 -10.112 1.00 23.44 O ATOM 199 CB ASP A 11 9.604 -11.118 -10.567 1.00 22.35 C ATOM 200 CG ASP A 11 8.193 -10.990 -11.105 1.00 12.31 C ATOM 201 OD1 ASP A 11 7.352 -11.854 -10.779 1.00 61.12 O ATOM 202 OD2 ASP A 11 7.929 -10.024 -11.851 1.00 73.12 O ATOM 0 H ASP A 11 8.983 -10.951 -8.177 1.00 41.25 H new ATOM 0 HA ASP A 11 9.197 -13.144 -9.980 1.00 2.11 H new ATOM 0 HB2 ASP A 11 9.883 -10.193 -10.062 1.00 22.35 H new ATOM 0 HB3 ASP A 11 10.296 -11.248 -11.399 1.00 22.35 H new ATOM 207 N MET A 12 11.966 -11.943 -8.662 1.00 1.00 N ATOM 208 CA MET A 12 13.385 -12.216 -8.461 1.00 55.14 C ATOM 209 C MET A 12 13.583 -13.480 -7.631 1.00 12.12 C ATOM 210 O MET A 12 14.496 -14.264 -7.886 1.00 61.20 O ATOM 211 CB MET A 12 14.062 -11.029 -7.774 1.00 40.43 C ATOM 212 CG MET A 12 15.308 -10.539 -8.495 1.00 32.41 C ATOM 213 SD MET A 12 15.135 -8.855 -9.116 1.00 20.45 S ATOM 214 CE MET A 12 15.945 -8.996 -10.707 1.00 30.21 C ATOM 0 H MET A 12 11.610 -11.149 -8.130 1.00 1.00 H new ATOM 0 HA MET A 12 13.842 -12.370 -9.439 1.00 55.14 H new ATOM 0 HB2 MET A 12 13.349 -10.208 -7.699 1.00 40.43 H new ATOM 0 HB3 MET A 12 14.329 -11.313 -6.756 1.00 40.43 H new ATOM 0 HG2 MET A 12 16.158 -10.586 -7.815 1.00 32.41 H new ATOM 0 HG3 MET A 12 15.528 -11.208 -9.327 1.00 32.41 H new ATOM 0 HE1 MET A 12 15.920 -8.032 -11.215 1.00 30.21 H new ATOM 0 HE2 MET A 12 16.981 -9.303 -10.562 1.00 30.21 H new ATOM 0 HE3 MET A 12 15.428 -9.739 -11.314 1.00 30.21 H new ATOM 224 N MET A 13 12.722 -13.670 -6.636 1.00 71.35 N ATOM 225 CA MET A 13 12.803 -14.840 -5.769 1.00 70.14 C ATOM 226 C MET A 13 12.571 -16.122 -6.563 1.00 20.02 C ATOM 227 O MET A 13 13.099 -17.180 -6.220 1.00 3.42 O ATOM 228 CB MET A 13 11.779 -14.735 -4.638 1.00 0.44 C ATOM 229 CG MET A 13 11.836 -15.894 -3.656 1.00 61.14 C ATOM 230 SD MET A 13 10.338 -16.038 -2.664 1.00 32.43 S ATOM 231 CE MET A 13 10.108 -14.338 -2.149 1.00 75.32 C ATOM 0 H MET A 13 11.961 -13.029 -6.410 1.00 71.35 H new ATOM 0 HA MET A 13 13.805 -14.875 -5.340 1.00 70.14 H new ATOM 0 HB2 MET A 13 11.942 -13.803 -4.097 1.00 0.44 H new ATOM 0 HB3 MET A 13 10.779 -14.683 -5.068 1.00 0.44 H new ATOM 0 HG2 MET A 13 11.994 -16.822 -4.205 1.00 61.14 H new ATOM 0 HG3 MET A 13 12.693 -15.764 -2.996 1.00 61.14 H new ATOM 0 HE1 MET A 13 9.394 -14.300 -1.327 1.00 75.32 H new ATOM 0 HE2 MET A 13 11.062 -13.925 -1.820 1.00 75.32 H new ATOM 0 HE3 MET A 13 9.728 -13.752 -2.986 1.00 75.32 H new