USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=2 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+ 172:sc= -0.463 (180deg=-0.718) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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=-0.0059) 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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.380 0.042 -0.339 1.00 1.33 N ATOM 2 CA LYS A 1 2.121 -0.013 -1.594 1.00 15.14 C ATOM 3 C LYS A 1 3.029 -1.238 -1.636 1.00 53.41 C ATOM 4 O LYS A 1 3.732 -1.468 -2.621 1.00 2.33 O ATOM 5 CB LYS A 1 2.953 1.259 -1.775 1.00 75.30 C ATOM 6 CG LYS A 1 3.683 1.693 -0.516 1.00 35.22 C ATOM 7 CD LYS A 1 5.054 2.263 -0.835 1.00 24.11 C ATOM 8 CE LYS A 1 5.256 3.625 -0.188 1.00 62.33 C ATOM 9 NZ LYS A 1 6.489 4.297 -0.685 1.00 13.23 N ATOM 0 H1 LYS A 1 0.874 0.948 -0.274 1.00 1.33 H new ATOM 0 H2 LYS A 1 0.695 -0.740 -0.306 1.00 1.33 H new ATOM 0 H3 LYS A 1 2.042 -0.043 0.459 1.00 1.33 H new ATOM 0 HA LYS A 1 1.401 -0.088 -2.409 1.00 15.14 H new ATOM 0 HB2 LYS A 1 3.681 1.097 -2.569 1.00 75.30 H new ATOM 0 HB3 LYS A 1 2.299 2.067 -2.103 1.00 75.30 H new ATOM 0 HG2 LYS A 1 3.090 2.442 0.010 1.00 35.22 H new ATOM 0 HG3 LYS A 1 3.789 0.841 0.156 1.00 35.22 H new ATOM 0 HD2 LYS A 1 5.825 1.576 -0.487 1.00 24.11 H new ATOM 0 HD3 LYS A 1 5.170 2.351 -1.915 1.00 24.11 H new ATOM 0 HE2 LYS A 1 4.391 4.256 -0.392 1.00 62.33 H new ATOM 0 HE3 LYS A 1 5.317 3.508 0.894 1.00 62.33 H new ATOM 0 HZ1 LYS A 1 6.591 5.222 -0.221 1.00 13.23 H new ATOM 0 HZ2 LYS A 1 7.317 3.707 -0.468 1.00 13.23 H new ATOM 0 HZ3 LYS A 1 6.420 4.432 -1.714 1.00 13.23 H new ATOM 23 N LEU A 2 3.008 -2.021 -0.564 1.00 31.34 N ATOM 24 CA LEU A 2 3.829 -3.224 -0.479 1.00 74.41 C ATOM 25 C LEU A 2 3.515 -4.179 -1.626 1.00 72.33 C ATOM 26 O LEU A 2 4.326 -5.037 -1.973 1.00 52.12 O ATOM 27 CB LEU A 2 3.602 -3.927 0.861 1.00 43.22 C ATOM 28 CG LEU A 2 4.813 -4.650 1.452 1.00 33.04 C ATOM 29 CD1 LEU A 2 5.157 -5.879 0.625 1.00 1.23 C ATOM 30 CD2 LEU A 2 6.006 -3.710 1.537 1.00 25.23 C ATOM 0 H LEU A 2 2.432 -1.845 0.259 1.00 31.34 H new ATOM 0 HA LEU A 2 4.875 -2.926 -0.554 1.00 74.41 H new ATOM 0 HB2 LEU A 2 3.257 -3.187 1.583 1.00 43.22 H new ATOM 0 HB3 LEU A 2 2.796 -4.651 0.737 1.00 43.22 H new ATOM 0 HG LEU A 2 4.561 -4.976 2.461 1.00 33.04 H new ATOM 0 HD11 LEU A 2 6.021 -6.381 1.061 1.00 1.23 H new ATOM 0 HD12 LEU A 2 4.307 -6.562 0.617 1.00 1.23 H new ATOM 0 HD13 LEU A 2 5.390 -5.577 -0.396 1.00 1.23 H new ATOM 0 HD21 LEU A 2 6.859 -4.241 1.960 1.00 25.23 H new ATOM 0 HD22 LEU A 2 6.260 -3.353 0.539 1.00 25.23 H new ATOM 0 HD23 LEU A 2 5.756 -2.861 2.173 1.00 25.23 H new ATOM 42 N GLY A 3 2.332 -4.023 -2.213 1.00 41.24 N ATOM 43 CA GLY A 3 1.933 -4.877 -3.317 1.00 12.41 C ATOM 44 C GLY A 3 2.858 -4.752 -4.511 1.00 4.13 C ATOM 45 O GLY A 3 2.841 -5.593 -5.410 1.00 13.22 O ATOM 0 H GLY A 3 1.643 -3.321 -1.944 1.00 41.24 H new ATOM 0 HA2 GLY A 3 1.916 -5.914 -2.982 1.00 12.41 H new ATOM 0 HA3 GLY A 3 0.917 -4.623 -3.620 1.00 12.41 H new ATOM 49 N PHE A 4 3.669 -3.699 -4.522 1.00 12.34 N ATOM 50 CA PHE A 4 4.604 -3.465 -5.616 1.00 21.02 C ATOM 51 C PHE A 4 5.885 -4.270 -5.417 1.00 43.34 C ATOM 52 O PHE A 4 6.522 -4.693 -6.383 1.00 34.14 O ATOM 53 CB PHE A 4 4.936 -1.975 -5.722 1.00 74.11 C ATOM 54 CG PHE A 4 6.396 -1.700 -5.938 1.00 3.25 C ATOM 55 CD1 PHE A 4 6.997 -1.985 -7.153 1.00 54.54 C ATOM 56 CD2 PHE A 4 7.169 -1.157 -4.924 1.00 4.12 C ATOM 57 CE1 PHE A 4 8.341 -1.732 -7.355 1.00 75.11 C ATOM 58 CE2 PHE A 4 8.513 -0.902 -5.120 1.00 5.11 C ATOM 59 CZ PHE A 4 9.100 -1.191 -6.336 1.00 61.15 C ATOM 0 H PHE A 4 3.697 -2.994 -3.785 1.00 12.34 H new ATOM 0 HA PHE A 4 4.130 -3.791 -6.542 1.00 21.02 H new ATOM 0 HB2 PHE A 4 4.367 -1.542 -6.545 1.00 74.11 H new ATOM 0 HB3 PHE A 4 4.611 -1.473 -4.811 1.00 74.11 H new ATOM 0 HD1 PHE A 4 6.408 -2.410 -7.952 1.00 54.54 H new ATOM 0 HD2 PHE A 4 6.716 -0.931 -3.970 1.00 4.12 H new ATOM 0 HE1 PHE A 4 8.797 -1.957 -8.308 1.00 75.11 H new ATOM 0 HE2 PHE A 4 9.104 -0.477 -4.322 1.00 5.11 H new ATOM 0 HZ PHE A 4 10.151 -0.994 -6.490 1.00 61.15 H new ATOM 69 N PHE A 5 6.258 -4.476 -4.159 1.00 20.43 N ATOM 70 CA PHE A 5 7.464 -5.229 -3.832 1.00 51.41 C ATOM 71 C PHE A 5 7.301 -6.702 -4.195 1.00 13.24 C ATOM 72 O PHE A 5 8.116 -7.268 -4.923 1.00 73.13 O ATOM 73 CB PHE A 5 7.789 -5.091 -2.343 1.00 71.13 C ATOM 74 CG PHE A 5 8.062 -3.677 -1.918 1.00 4.14 C ATOM 75 CD1 PHE A 5 7.031 -2.756 -1.823 1.00 63.11 C ATOM 76 CD2 PHE A 5 9.350 -3.268 -1.612 1.00 25.34 C ATOM 77 CE1 PHE A 5 7.281 -1.454 -1.432 1.00 74.14 C ATOM 78 CE2 PHE A 5 9.606 -1.968 -1.220 1.00 12.41 C ATOM 79 CZ PHE A 5 8.569 -1.060 -1.129 1.00 41.43 C ATOM 0 H PHE A 5 5.743 -4.132 -3.349 1.00 20.43 H new ATOM 0 HA PHE A 5 8.288 -4.819 -4.416 1.00 51.41 H new ATOM 0 HB2 PHE A 5 6.956 -5.483 -1.760 1.00 71.13 H new ATOM 0 HB3 PHE A 5 8.658 -5.706 -2.110 1.00 71.13 H new ATOM 0 HD1 PHE A 5 6.021 -3.059 -2.057 1.00 63.11 H new ATOM 0 HD2 PHE A 5 10.164 -3.974 -1.681 1.00 25.34 H new ATOM 0 HE1 PHE A 5 6.469 -0.745 -1.364 1.00 74.14 H new ATOM 0 HE2 PHE A 5 10.615 -1.662 -0.985 1.00 12.41 H new ATOM 0 HZ PHE A 5 8.765 -0.044 -0.821 1.00 41.43 H new ATOM 89 N LYS A 6 6.242 -7.318 -3.680 1.00 53.30 N ATOM 90 CA LYS A 6 5.969 -8.725 -3.948 1.00 51.44 C ATOM 91 C LYS A 6 5.872 -8.984 -5.448 1.00 42.45 C ATOM 92 O LYS A 6 5.901 -10.131 -5.893 1.00 30.42 O ATOM 93 CB LYS A 6 4.671 -9.154 -3.261 1.00 55.33 C ATOM 94 CG LYS A 6 4.573 -8.707 -1.813 1.00 33.53 C ATOM 95 CD LYS A 6 5.915 -8.805 -1.107 1.00 41.24 C ATOM 96 CE LYS A 6 5.746 -9.104 0.374 1.00 32.12 C ATOM 97 NZ LYS A 6 5.728 -10.568 0.646 1.00 73.22 N ATOM 0 H LYS A 6 5.558 -6.864 -3.074 1.00 53.30 H new ATOM 0 HA LYS A 6 6.796 -9.312 -3.548 1.00 51.44 H new ATOM 0 HB2 LYS A 6 3.825 -8.748 -3.816 1.00 55.33 H new ATOM 0 HB3 LYS A 6 4.589 -10.240 -3.304 1.00 55.33 H new ATOM 0 HG2 LYS A 6 4.214 -7.679 -1.772 1.00 33.53 H new ATOM 0 HG3 LYS A 6 3.840 -9.322 -1.290 1.00 33.53 H new ATOM 0 HD2 LYS A 6 6.515 -9.588 -1.571 1.00 41.24 H new ATOM 0 HD3 LYS A 6 6.461 -7.870 -1.230 1.00 41.24 H new ATOM 0 HE2 LYS A 6 6.559 -8.641 0.933 1.00 32.12 H new ATOM 0 HE3 LYS A 6 4.818 -8.657 0.731 1.00 32.12 H new ATOM 0 HZ1 LYS A 6 5.611 -10.730 1.667 1.00 73.22 H new ATOM 0 HZ2 LYS A 6 4.937 -11.007 0.133 1.00 73.22 H new ATOM 0 HZ3 LYS A 6 6.623 -10.991 0.329 1.00 73.22 H new ATOM 111 N ARG A 7 5.759 -7.910 -6.224 1.00 31.04 N ATOM 112 CA ARG A 7 5.659 -8.022 -7.674 1.00 15.12 C ATOM 113 C ARG A 7 7.029 -8.270 -8.296 1.00 64.11 C ATOM 114 O ARG A 7 7.197 -9.181 -9.107 1.00 2.51 O ATOM 115 CB ARG A 7 5.041 -6.752 -8.263 1.00 63.20 C ATOM 116 CG ARG A 7 3.528 -6.696 -8.137 1.00 54.15 C ATOM 117 CD ARG A 7 3.002 -5.287 -8.363 1.00 50.11 C ATOM 118 NE ARG A 7 2.325 -5.155 -9.650 1.00 42.25 N ATOM 119 CZ ARG A 7 1.920 -3.993 -10.152 1.00 31.41 C ATOM 120 NH1 ARG A 7 2.123 -2.870 -9.478 1.00 54.30 N ATOM 121 NH2 ARG A 7 1.311 -3.954 -11.330 1.00 70.42 N ATOM 0 H ARG A 7 5.734 -6.953 -5.872 1.00 31.04 H new ATOM 0 HA ARG A 7 5.016 -8.871 -7.904 1.00 15.12 H new ATOM 0 HB2 ARG A 7 5.471 -5.884 -7.764 1.00 63.20 H new ATOM 0 HB3 ARG A 7 5.312 -6.681 -9.316 1.00 63.20 H new ATOM 0 HG2 ARG A 7 3.076 -7.375 -8.860 1.00 54.15 H new ATOM 0 HG3 ARG A 7 3.231 -7.042 -7.147 1.00 54.15 H new ATOM 0 HD2 ARG A 7 2.311 -5.025 -7.562 1.00 50.11 H new ATOM 0 HD3 ARG A 7 3.829 -4.579 -8.314 1.00 50.11 H new ATOM 0 HE ARG A 7 2.154 -6.001 -10.194 1.00 42.25 H new ATOM 0 HH11 ARG A 7 2.591 -2.896 -8.572 1.00 54.30 H new ATOM 0 HH12 ARG A 7 1.811 -1.979 -9.865 1.00 54.30 H new ATOM 0 HH21 ARG A 7 1.153 -4.816 -11.851 1.00 70.42 H new ATOM 0 HH22 ARG A 7 1.001 -3.062 -11.714 1.00 70.42 H new ATOM 135 N GLN A 8 8.005 -7.454 -7.911 1.00 10.30 N ATOM 136 CA GLN A 8 9.360 -7.585 -8.433 1.00 4.55 C ATOM 137 C GLN A 8 10.208 -8.474 -7.529 1.00 11.12 C ATOM 138 O GLN A 8 11.229 -9.014 -7.954 1.00 4.00 O ATOM 139 CB GLN A 8 10.012 -6.207 -8.569 1.00 20.31 C ATOM 140 CG GLN A 8 10.928 -6.085 -9.776 1.00 1.42 C ATOM 141 CD GLN A 8 10.866 -4.713 -10.418 1.00 43.22 C ATOM 142 OE1 GLN A 8 9.835 -4.314 -10.959 1.00 54.13 O ATOM 143 NE2 GLN A 8 11.974 -3.982 -10.362 1.00 35.02 N ATOM 0 H GLN A 8 7.883 -6.696 -7.240 1.00 10.30 H new ATOM 0 HA GLN A 8 9.300 -8.050 -9.417 1.00 4.55 H new ATOM 0 HB2 GLN A 8 9.231 -5.450 -8.638 1.00 20.31 H new ATOM 0 HB3 GLN A 8 10.584 -5.994 -7.666 1.00 20.31 H new ATOM 0 HG2 GLN A 8 11.954 -6.294 -9.472 1.00 1.42 H new ATOM 0 HG3 GLN A 8 10.654 -6.840 -10.513 1.00 1.42 H new ATOM 0 HE21 GLN A 8 12.807 -4.352 -9.903 1.00 35.02 H new ATOM 0 HE22 GLN A 8 11.992 -3.051 -10.778 1.00 35.02 H new ATOM 152 N TYR A 9 9.778 -8.622 -6.281 1.00 14.42 N ATOM 153 CA TYR A 9 10.499 -9.443 -5.316 1.00 74.41 C ATOM 154 C TYR A 9 10.191 -10.923 -5.524 1.00 21.34 C ATOM 155 O TYR A 9 11.091 -11.764 -5.518 1.00 51.32 O ATOM 156 CB TYR A 9 10.134 -9.030 -3.889 1.00 74.52 C ATOM 157 CG TYR A 9 10.909 -7.833 -3.388 1.00 50.13 C ATOM 158 CD1 TYR A 9 10.641 -6.557 -3.868 1.00 44.21 C ATOM 159 CD2 TYR A 9 11.909 -7.978 -2.434 1.00 53.22 C ATOM 160 CE1 TYR A 9 11.348 -5.460 -3.414 1.00 30.22 C ATOM 161 CE2 TYR A 9 12.619 -6.887 -1.973 1.00 4.50 C ATOM 162 CZ TYR A 9 12.336 -5.630 -2.466 1.00 73.02 C ATOM 163 OH TYR A 9 13.041 -4.540 -2.010 1.00 12.10 O ATOM 0 H TYR A 9 8.933 -8.184 -5.914 1.00 14.42 H new ATOM 0 HA TYR A 9 11.567 -9.287 -5.470 1.00 74.41 H new ATOM 0 HB2 TYR A 9 9.068 -8.806 -3.846 1.00 74.52 H new ATOM 0 HB3 TYR A 9 10.310 -9.872 -3.220 1.00 74.52 H new ATOM 0 HD1 TYR A 9 9.867 -6.420 -4.609 1.00 44.21 H new ATOM 0 HD2 TYR A 9 12.135 -8.961 -2.047 1.00 53.22 H new ATOM 0 HE1 TYR A 9 11.128 -4.475 -3.799 1.00 30.22 H new ATOM 0 HE2 TYR A 9 13.392 -7.017 -1.230 1.00 4.50 H new ATOM 0 HH TYR A 9 13.699 -4.831 -1.345 1.00 12.10 H new ATOM 173 N LYS A 10 8.913 -11.235 -5.707 1.00 74.01 N ATOM 174 CA LYS A 10 8.483 -12.612 -5.919 1.00 22.22 C ATOM 175 C LYS A 10 9.075 -13.175 -7.207 1.00 5.01 C ATOM 176 O LYS A 10 9.392 -14.362 -7.289 1.00 52.00 O ATOM 177 CB LYS A 10 6.956 -12.690 -5.971 1.00 13.51 C ATOM 178 CG LYS A 10 6.424 -14.100 -6.158 1.00 41.03 C ATOM 179 CD LYS A 10 6.294 -14.456 -7.630 1.00 0.12 C ATOM 180 CE LYS A 10 6.829 -15.851 -7.915 1.00 74.11 C ATOM 181 NZ LYS A 10 5.870 -16.659 -8.719 1.00 42.55 N ATOM 0 H LYS A 10 8.156 -10.552 -5.713 1.00 74.01 H new ATOM 0 HA LYS A 10 8.843 -13.211 -5.082 1.00 22.22 H new ATOM 0 HB2 LYS A 10 6.548 -12.276 -5.049 1.00 13.51 H new ATOM 0 HB3 LYS A 10 6.596 -12.064 -6.788 1.00 13.51 H new ATOM 0 HG2 LYS A 10 7.091 -14.810 -5.669 1.00 41.03 H new ATOM 0 HG3 LYS A 10 5.452 -14.190 -5.674 1.00 41.03 H new ATOM 0 HD2 LYS A 10 5.247 -14.399 -7.928 1.00 0.12 H new ATOM 0 HD3 LYS A 10 6.837 -13.727 -8.231 1.00 0.12 H new ATOM 0 HE2 LYS A 10 7.776 -15.775 -8.449 1.00 74.11 H new ATOM 0 HE3 LYS A 10 7.034 -16.361 -6.974 1.00 74.11 H new ATOM 0 HZ1 LYS A 10 6.271 -17.603 -8.892 1.00 42.55 H new ATOM 0 HZ2 LYS A 10 4.974 -16.753 -8.199 1.00 42.55 H new ATOM 0 HZ3 LYS A 10 5.694 -16.186 -9.628 1.00 42.55 H new ATOM 195 N ASP A 11 9.224 -12.316 -8.209 1.00 51.21 N ATOM 196 CA ASP A 11 9.781 -12.727 -9.493 1.00 11.05 C ATOM 197 C ASP A 11 11.265 -13.054 -9.361 1.00 61.10 C ATOM 198 O ASP A 11 11.749 -14.028 -9.936 1.00 61.52 O ATOM 199 CB ASP A 11 9.579 -11.627 -10.536 1.00 71.31 C ATOM 200 CG ASP A 11 9.157 -12.179 -11.884 1.00 2.40 C ATOM 201 OD1 ASP A 11 9.979 -12.863 -12.529 1.00 43.32 O ATOM 202 OD2 ASP A 11 8.005 -11.927 -12.293 1.00 53.22 O ATOM 0 H ASP A 11 8.967 -11.330 -8.157 1.00 51.21 H new ATOM 0 HA ASP A 11 9.257 -13.626 -9.818 1.00 11.05 H new ATOM 0 HB2 ASP A 11 8.823 -10.927 -10.180 1.00 71.31 H new ATOM 0 HB3 ASP A 11 10.505 -11.064 -10.651 1.00 71.31 H new ATOM 207 N MET A 12 11.982 -12.233 -8.601 1.00 51.51 N ATOM 208 CA MET A 12 13.411 -12.435 -8.394 1.00 62.14 C ATOM 209 C MET A 12 13.664 -13.633 -7.485 1.00 25.22 C ATOM 210 O MET A 12 14.608 -14.395 -7.695 1.00 11.11 O ATOM 211 CB MET A 12 14.044 -11.179 -7.792 1.00 20.55 C ATOM 212 CG MET A 12 15.266 -10.690 -8.552 1.00 55.51 C ATOM 213 SD MET A 12 15.030 -9.049 -9.262 1.00 11.22 S ATOM 214 CE MET A 12 14.358 -9.468 -10.868 1.00 74.11 C ATOM 0 H MET A 12 11.597 -11.421 -8.118 1.00 51.51 H new ATOM 0 HA MET A 12 13.869 -12.634 -9.363 1.00 62.14 H new ATOM 0 HB2 MET A 12 13.300 -10.383 -7.767 1.00 20.55 H new ATOM 0 HB3 MET A 12 14.327 -11.384 -6.759 1.00 20.55 H new ATOM 0 HG2 MET A 12 16.124 -10.671 -7.880 1.00 55.51 H new ATOM 0 HG3 MET A 12 15.501 -11.396 -9.348 1.00 55.51 H new ATOM 0 HE1 MET A 12 14.159 -8.555 -11.429 1.00 74.11 H new ATOM 0 HE2 MET A 12 15.076 -10.080 -11.414 1.00 74.11 H new ATOM 0 HE3 MET A 12 13.430 -10.025 -10.740 1.00 74.11 H new ATOM 224 N MET A 13 12.816 -13.793 -6.474 1.00 44.01 N ATOM 225 CA MET A 13 12.949 -14.899 -5.533 1.00 71.45 C ATOM 226 C MET A 13 12.764 -16.239 -6.240 1.00 3.31 C ATOM 227 O MET A 13 13.336 -17.250 -5.832 1.00 53.05 O ATOM 228 CB MET A 13 11.928 -14.761 -4.403 1.00 14.11 C ATOM 229 CG MET A 13 12.035 -15.851 -3.349 1.00 64.45 C ATOM 230 SD MET A 13 10.556 -15.977 -2.326 1.00 61.53 S ATOM 231 CE MET A 13 10.283 -17.748 -2.342 1.00 43.42 C ATOM 0 H MET A 13 12.030 -13.171 -6.286 1.00 44.01 H new ATOM 0 HA MET A 13 13.954 -14.866 -5.111 1.00 71.45 H new ATOM 0 HB2 MET A 13 12.058 -13.790 -3.924 1.00 14.11 H new ATOM 0 HB3 MET A 13 10.924 -14.775 -4.828 1.00 14.11 H new ATOM 0 HG2 MET A 13 12.216 -16.808 -3.839 1.00 64.45 H new ATOM 0 HG3 MET A 13 12.897 -15.651 -2.712 1.00 64.45 H new ATOM 0 HE1 MET A 13 9.399 -17.985 -1.750 1.00 43.42 H new ATOM 0 HE2 MET A 13 10.133 -18.084 -3.368 1.00 43.42 H new ATOM 0 HE3 MET A 13 11.150 -18.254 -1.918 1.00 43.42 H new