USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=3 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=-0.00444 (180deg=-0.172) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 153:sc= -2 (180deg=-3.77!) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,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 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.795 -0.372 -0.920 1.00 75.24 N ATOM 2 CA LYS A 1 2.100 -0.015 -1.462 1.00 2.40 C ATOM 3 C LYS A 1 2.995 -1.244 -1.581 1.00 2.00 C ATOM 4 O LYS A 1 3.770 -1.371 -2.530 1.00 75.25 O ATOM 5 CB LYS A 1 2.773 1.035 -0.575 1.00 0.32 C ATOM 6 CG LYS A 1 4.143 1.464 -1.072 1.00 14.30 C ATOM 7 CD LYS A 1 4.093 1.919 -2.521 1.00 34.00 C ATOM 8 CE LYS A 1 4.796 3.254 -2.711 1.00 2.02 C ATOM 9 NZ LYS A 1 6.220 3.079 -3.109 1.00 63.33 N ATOM 0 H1 LYS A 1 0.140 0.428 -1.036 1.00 75.24 H new ATOM 0 H2 LYS A 1 0.423 -1.200 -1.427 1.00 75.24 H new ATOM 0 H3 LYS A 1 0.889 -0.599 0.091 1.00 75.24 H new ATOM 0 HA LYS A 1 1.950 0.401 -2.458 1.00 2.40 H new ATOM 0 HB2 LYS A 1 2.128 1.912 -0.511 1.00 0.32 H new ATOM 0 HB3 LYS A 1 2.871 0.637 0.435 1.00 0.32 H new ATOM 0 HG2 LYS A 1 4.520 2.274 -0.448 1.00 14.30 H new ATOM 0 HG3 LYS A 1 4.843 0.634 -0.974 1.00 14.30 H new ATOM 0 HD2 LYS A 1 4.561 1.167 -3.156 1.00 34.00 H new ATOM 0 HD3 LYS A 1 3.055 2.005 -2.841 1.00 34.00 H new ATOM 0 HE2 LYS A 1 4.275 3.834 -3.473 1.00 2.02 H new ATOM 0 HE3 LYS A 1 4.745 3.826 -1.785 1.00 2.02 H new ATOM 0 HZ1 LYS A 1 6.664 4.012 -3.229 1.00 63.33 H new ATOM 0 HZ2 LYS A 1 6.724 2.548 -2.371 1.00 63.33 H new ATOM 0 HZ3 LYS A 1 6.268 2.555 -4.006 1.00 63.33 H new ATOM 23 N LEU A 2 2.883 -2.147 -0.613 1.00 64.34 N ATOM 24 CA LEU A 2 3.682 -3.368 -0.611 1.00 32.34 C ATOM 25 C LEU A 2 3.447 -4.175 -1.884 1.00 30.35 C ATOM 26 O LEU A 2 4.274 -5.000 -2.269 1.00 62.12 O ATOM 27 CB LEU A 2 3.345 -4.219 0.615 1.00 12.44 C ATOM 28 CG LEU A 2 4.527 -4.898 1.307 1.00 44.12 C ATOM 29 CD1 LEU A 2 5.400 -5.616 0.289 1.00 32.42 C ATOM 30 CD2 LEU A 2 5.345 -3.880 2.088 1.00 12.34 C ATOM 0 H LEU A 2 2.248 -2.057 0.180 1.00 64.34 H new ATOM 0 HA LEU A 2 4.734 -3.085 -0.572 1.00 32.34 H new ATOM 0 HB2 LEU A 2 2.838 -3.586 1.343 1.00 12.44 H new ATOM 0 HB3 LEU A 2 2.635 -4.989 0.314 1.00 12.44 H new ATOM 0 HG LEU A 2 4.137 -5.636 2.008 1.00 44.12 H new ATOM 0 HD11 LEU A 2 6.236 -6.094 0.799 1.00 32.42 H new ATOM 0 HD12 LEU A 2 4.810 -6.373 -0.227 1.00 32.42 H new ATOM 0 HD13 LEU A 2 5.780 -4.896 -0.436 1.00 32.42 H new ATOM 0 HD21 LEU A 2 6.182 -4.381 2.574 1.00 12.34 H new ATOM 0 HD22 LEU A 2 5.724 -3.118 1.407 1.00 12.34 H new ATOM 0 HD23 LEU A 2 4.716 -3.410 2.844 1.00 12.34 H new ATOM 42 N GLY A 3 2.313 -3.930 -2.533 1.00 43.55 N ATOM 43 CA GLY A 3 1.991 -4.640 -3.757 1.00 51.33 C ATOM 44 C GLY A 3 3.036 -4.439 -4.837 1.00 10.23 C ATOM 45 O GLY A 3 3.092 -5.197 -5.805 1.00 41.44 O ATOM 0 H GLY A 3 1.612 -3.253 -2.233 1.00 43.55 H new ATOM 0 HA2 GLY A 3 1.896 -5.704 -3.542 1.00 51.33 H new ATOM 0 HA3 GLY A 3 1.023 -4.302 -4.125 1.00 51.33 H new ATOM 49 N PHE A 4 3.866 -3.414 -4.671 1.00 54.04 N ATOM 50 CA PHE A 4 4.912 -3.114 -5.641 1.00 45.31 C ATOM 51 C PHE A 4 6.124 -4.016 -5.430 1.00 64.42 C ATOM 52 O PHE A 4 6.781 -4.427 -6.387 1.00 73.44 O ATOM 53 CB PHE A 4 5.331 -1.646 -5.534 1.00 12.23 C ATOM 54 CG PHE A 4 6.815 -1.437 -5.626 1.00 24.42 C ATOM 55 CD1 PHE A 4 7.484 -1.638 -6.823 1.00 15.20 C ATOM 56 CD2 PHE A 4 7.543 -1.042 -4.515 1.00 50.50 C ATOM 57 CE1 PHE A 4 8.850 -1.446 -6.911 1.00 74.53 C ATOM 58 CE2 PHE A 4 8.909 -0.848 -4.597 1.00 70.34 C ATOM 59 CZ PHE A 4 9.563 -1.052 -5.797 1.00 23.23 C ATOM 0 H PHE A 4 3.834 -2.778 -3.874 1.00 54.04 H new ATOM 0 HA PHE A 4 4.512 -3.299 -6.638 1.00 45.31 H new ATOM 0 HB2 PHE A 4 4.843 -1.079 -6.326 1.00 12.23 H new ATOM 0 HB3 PHE A 4 4.974 -1.243 -4.586 1.00 12.23 H new ATOM 0 HD1 PHE A 4 6.931 -1.948 -7.697 1.00 15.20 H new ATOM 0 HD2 PHE A 4 7.037 -0.884 -3.574 1.00 50.50 H new ATOM 0 HE1 PHE A 4 9.359 -1.604 -7.850 1.00 74.53 H new ATOM 0 HE2 PHE A 4 9.464 -0.537 -3.724 1.00 70.34 H new ATOM 0 HZ PHE A 4 10.631 -0.903 -5.863 1.00 23.23 H new ATOM 69 N PHE A 5 6.416 -4.321 -4.170 1.00 11.42 N ATOM 70 CA PHE A 5 7.550 -5.173 -3.832 1.00 34.14 C ATOM 71 C PHE A 5 7.348 -6.586 -4.372 1.00 43.35 C ATOM 72 O PHE A 5 8.182 -7.104 -5.115 1.00 44.54 O ATOM 73 CB PHE A 5 7.746 -5.219 -2.315 1.00 11.22 C ATOM 74 CG PHE A 5 8.037 -3.876 -1.707 1.00 63.44 C ATOM 75 CD1 PHE A 5 7.033 -2.932 -1.568 1.00 43.45 C ATOM 76 CD2 PHE A 5 9.315 -3.560 -1.275 1.00 12.52 C ATOM 77 CE1 PHE A 5 7.299 -1.695 -1.011 1.00 21.44 C ATOM 78 CE2 PHE A 5 9.586 -2.325 -0.716 1.00 5.13 C ATOM 79 CZ PHE A 5 8.577 -1.392 -0.583 1.00 32.15 C ATOM 0 H PHE A 5 5.883 -3.991 -3.366 1.00 11.42 H new ATOM 0 HA PHE A 5 8.441 -4.749 -4.294 1.00 34.14 H new ATOM 0 HB2 PHE A 5 6.849 -5.631 -1.853 1.00 11.22 H new ATOM 0 HB3 PHE A 5 8.565 -5.899 -2.083 1.00 11.22 H new ATOM 0 HD1 PHE A 5 6.031 -3.165 -1.898 1.00 43.45 H new ATOM 0 HD2 PHE A 5 10.108 -4.286 -1.376 1.00 12.52 H new ATOM 0 HE1 PHE A 5 6.508 -0.966 -0.911 1.00 21.44 H new ATOM 0 HE2 PHE A 5 10.586 -2.090 -0.384 1.00 5.13 H new ATOM 0 HZ PHE A 5 8.786 -0.427 -0.145 1.00 32.15 H new ATOM 89 N LYS A 6 6.235 -7.205 -3.994 1.00 1.51 N ATOM 90 CA LYS A 6 5.921 -8.557 -4.440 1.00 4.21 C ATOM 91 C LYS A 6 5.924 -8.642 -5.963 1.00 14.31 C ATOM 92 O LYS A 6 5.922 -9.733 -6.533 1.00 51.21 O ATOM 93 CB LYS A 6 4.559 -8.992 -3.896 1.00 73.02 C ATOM 94 CG LYS A 6 4.373 -8.701 -2.417 1.00 53.22 C ATOM 95 CD LYS A 6 5.642 -8.980 -1.630 1.00 1.20 C ATOM 96 CE LYS A 6 5.331 -9.544 -0.252 1.00 71.02 C ATOM 97 NZ LYS A 6 4.567 -8.577 0.583 1.00 35.15 N ATOM 0 H LYS A 6 5.534 -6.791 -3.379 1.00 1.51 H new ATOM 0 HA LYS A 6 6.689 -9.228 -4.055 1.00 4.21 H new ATOM 0 HB2 LYS A 6 3.774 -8.486 -4.459 1.00 73.02 H new ATOM 0 HB3 LYS A 6 4.434 -10.061 -4.066 1.00 73.02 H new ATOM 0 HG2 LYS A 6 4.083 -7.659 -2.284 1.00 53.22 H new ATOM 0 HG3 LYS A 6 3.559 -9.311 -2.025 1.00 53.22 H new ATOM 0 HD2 LYS A 6 6.265 -9.685 -2.181 1.00 1.20 H new ATOM 0 HD3 LYS A 6 6.217 -8.060 -1.526 1.00 1.20 H new ATOM 0 HE2 LYS A 6 4.758 -10.465 -0.357 1.00 71.02 H new ATOM 0 HE3 LYS A 6 6.262 -9.804 0.253 1.00 71.02 H new ATOM 0 HZ1 LYS A 6 3.994 -9.096 1.279 1.00 35.15 H new ATOM 0 HZ2 LYS A 6 5.230 -7.948 1.080 1.00 35.15 H new ATOM 0 HZ3 LYS A 6 3.943 -8.010 -0.026 1.00 35.15 H new ATOM 111 N ARG A 7 5.929 -7.484 -6.616 1.00 13.15 N ATOM 112 CA ARG A 7 5.932 -7.428 -8.072 1.00 74.23 C ATOM 113 C ARG A 7 7.332 -7.681 -8.623 1.00 71.13 C ATOM 114 O ARG A 7 7.516 -8.502 -9.522 1.00 2.24 O ATOM 115 CB ARG A 7 5.421 -6.069 -8.553 1.00 12.41 C ATOM 116 CG ARG A 7 4.103 -6.145 -9.306 1.00 14.32 C ATOM 117 CD ARG A 7 2.989 -6.690 -8.426 1.00 20.43 C ATOM 118 NE ARG A 7 2.238 -7.753 -9.089 1.00 52.30 N ATOM 119 CZ ARG A 7 1.232 -8.407 -8.520 1.00 32.13 C ATOM 120 NH1 ARG A 7 0.858 -8.109 -7.283 1.00 21.11 N ATOM 121 NH2 ARG A 7 0.597 -9.362 -9.188 1.00 12.51 N ATOM 0 H ARG A 7 5.931 -6.572 -6.159 1.00 13.15 H new ATOM 0 HA ARG A 7 5.268 -8.209 -8.442 1.00 74.23 H new ATOM 0 HB2 ARG A 7 5.301 -5.411 -7.693 1.00 12.41 H new ATOM 0 HB3 ARG A 7 6.173 -5.616 -9.199 1.00 12.41 H new ATOM 0 HG2 ARG A 7 3.831 -5.153 -9.666 1.00 14.32 H new ATOM 0 HG3 ARG A 7 4.220 -6.782 -10.183 1.00 14.32 H new ATOM 0 HD2 ARG A 7 3.414 -7.071 -7.498 1.00 20.43 H new ATOM 0 HD3 ARG A 7 2.311 -5.880 -8.157 1.00 20.43 H new ATOM 0 HE ARG A 7 2.501 -8.007 -10.041 1.00 52.30 H new ATOM 0 HH11 ARG A 7 1.343 -7.376 -6.766 1.00 21.11 H new ATOM 0 HH12 ARG A 7 0.085 -8.613 -6.849 1.00 21.11 H new ATOM 0 HH21 ARG A 7 0.882 -9.594 -10.140 1.00 12.51 H new ATOM 0 HH22 ARG A 7 -0.176 -9.864 -8.750 1.00 12.51 H new ATOM 135 N GLN A 8 8.314 -6.970 -8.079 1.00 11.02 N ATOM 136 CA GLN A 8 9.697 -7.117 -8.517 1.00 53.02 C ATOM 137 C GLN A 8 10.441 -8.120 -7.642 1.00 64.03 C ATOM 138 O GLN A 8 11.515 -8.600 -8.007 1.00 73.42 O ATOM 139 CB GLN A 8 10.411 -5.765 -8.484 1.00 51.33 C ATOM 140 CG GLN A 8 11.557 -5.658 -9.477 1.00 2.31 C ATOM 141 CD GLN A 8 12.006 -4.227 -9.699 1.00 14.34 C ATOM 142 OE1 GLN A 8 11.601 -3.580 -10.665 1.00 13.31 O ATOM 143 NE2 GLN A 8 12.846 -3.724 -8.802 1.00 45.13 N ATOM 0 H GLN A 8 8.178 -6.286 -7.334 1.00 11.02 H new ATOM 0 HA GLN A 8 9.690 -7.491 -9.541 1.00 53.02 H new ATOM 0 HB2 GLN A 8 9.688 -4.976 -8.690 1.00 51.33 H new ATOM 0 HB3 GLN A 8 10.795 -5.591 -7.479 1.00 51.33 H new ATOM 0 HG2 GLN A 8 12.400 -6.248 -9.117 1.00 2.31 H new ATOM 0 HG3 GLN A 8 11.249 -6.090 -10.429 1.00 2.31 H new ATOM 0 HE21 GLN A 8 13.156 -4.296 -8.016 1.00 45.13 H new ATOM 0 HE22 GLN A 8 13.181 -2.766 -8.898 1.00 45.13 H new ATOM 152 N TYR A 9 9.865 -8.431 -6.487 1.00 23.53 N ATOM 153 CA TYR A 9 10.476 -9.375 -5.558 1.00 70.42 C ATOM 154 C TYR A 9 10.150 -10.813 -5.950 1.00 35.32 C ATOM 155 O TYR A 9 11.025 -11.678 -5.970 1.00 23.52 O ATOM 156 CB TYR A 9 9.997 -9.102 -4.132 1.00 33.25 C ATOM 157 CG TYR A 9 10.785 -8.023 -3.424 1.00 61.30 C ATOM 158 CD1 TYR A 9 10.625 -6.685 -3.760 1.00 43.21 C ATOM 159 CD2 TYR A 9 11.689 -8.343 -2.418 1.00 43.24 C ATOM 160 CE1 TYR A 9 11.344 -5.696 -3.117 1.00 22.12 C ATOM 161 CE2 TYR A 9 12.411 -7.360 -1.769 1.00 24.54 C ATOM 162 CZ TYR A 9 12.236 -6.039 -2.122 1.00 13.23 C ATOM 163 OH TYR A 9 12.953 -5.057 -1.477 1.00 54.35 O ATOM 0 H TYR A 9 8.976 -8.044 -6.171 1.00 23.53 H new ATOM 0 HA TYR A 9 11.557 -9.242 -5.602 1.00 70.42 H new ATOM 0 HB2 TYR A 9 8.946 -8.814 -4.160 1.00 33.25 H new ATOM 0 HB3 TYR A 9 10.059 -10.024 -3.554 1.00 33.25 H new ATOM 0 HD1 TYR A 9 9.926 -6.413 -4.537 1.00 43.21 H new ATOM 0 HD2 TYR A 9 11.829 -9.377 -2.139 1.00 43.24 H new ATOM 0 HE1 TYR A 9 11.209 -4.660 -3.392 1.00 22.12 H new ATOM 0 HE2 TYR A 9 13.109 -7.625 -0.989 1.00 24.54 H new ATOM 0 HH TYR A 9 13.535 -5.466 -0.803 1.00 54.35 H new ATOM 173 N LYS A 10 8.882 -11.061 -6.261 1.00 71.35 N ATOM 174 CA LYS A 10 8.437 -12.393 -6.655 1.00 53.20 C ATOM 175 C LYS A 10 9.099 -12.825 -7.959 1.00 45.21 C ATOM 176 O LYS A 10 9.393 -14.004 -8.156 1.00 62.02 O ATOM 177 CB LYS A 10 6.915 -12.419 -6.811 1.00 55.42 C ATOM 178 CG LYS A 10 6.166 -12.353 -5.491 1.00 4.11 C ATOM 179 CD LYS A 10 6.668 -13.402 -4.513 1.00 71.20 C ATOM 180 CE LYS A 10 5.770 -13.498 -3.289 1.00 73.13 C ATOM 181 NZ LYS A 10 6.271 -14.503 -2.311 1.00 55.01 N ATOM 0 H LYS A 10 8.144 -10.357 -6.248 1.00 71.35 H new ATOM 0 HA LYS A 10 8.728 -13.092 -5.871 1.00 53.20 H new ATOM 0 HB2 LYS A 10 6.608 -11.580 -7.435 1.00 55.42 H new ATOM 0 HB3 LYS A 10 6.628 -13.330 -7.337 1.00 55.42 H new ATOM 0 HG2 LYS A 10 6.283 -11.361 -5.054 1.00 4.11 H new ATOM 0 HG3 LYS A 10 5.101 -12.500 -5.668 1.00 4.11 H new ATOM 0 HD2 LYS A 10 6.713 -14.371 -5.009 1.00 71.20 H new ATOM 0 HD3 LYS A 10 7.683 -13.155 -4.202 1.00 71.20 H new ATOM 0 HE2 LYS A 10 5.707 -12.522 -2.807 1.00 73.13 H new ATOM 0 HE3 LYS A 10 4.760 -13.766 -3.600 1.00 73.13 H new ATOM 0 HZ1 LYS A 10 5.632 -14.538 -1.491 1.00 55.01 H new ATOM 0 HZ2 LYS A 10 6.307 -15.439 -2.763 1.00 55.01 H new ATOM 0 HZ3 LYS A 10 7.225 -14.234 -1.995 1.00 55.01 H new ATOM 195 N ASP A 11 9.333 -11.863 -8.845 1.00 63.33 N ATOM 196 CA ASP A 11 9.964 -12.144 -10.130 1.00 21.22 C ATOM 197 C ASP A 11 11.426 -12.539 -9.943 1.00 12.24 C ATOM 198 O ASP A 11 11.920 -13.455 -10.598 1.00 61.34 O ATOM 199 CB ASP A 11 9.866 -10.925 -11.048 1.00 14.10 C ATOM 200 CG ASP A 11 9.515 -11.301 -12.474 1.00 51.01 C ATOM 201 OD1 ASP A 11 8.400 -11.818 -12.695 1.00 34.35 O ATOM 202 OD2 ASP A 11 10.355 -11.077 -13.370 1.00 63.10 O ATOM 0 H ASP A 11 9.095 -10.882 -8.697 1.00 63.33 H new ATOM 0 HA ASP A 11 9.437 -12.979 -10.591 1.00 21.22 H new ATOM 0 HB2 ASP A 11 9.112 -10.241 -10.659 1.00 14.10 H new ATOM 0 HB3 ASP A 11 10.816 -10.390 -11.040 1.00 14.10 H new ATOM 207 N MET A 12 12.112 -11.840 -9.044 1.00 52.34 N ATOM 208 CA MET A 12 13.517 -12.118 -8.771 1.00 41.42 C ATOM 209 C MET A 12 13.672 -13.421 -7.994 1.00 44.10 C ATOM 210 O MET A 12 14.609 -14.184 -8.226 1.00 25.24 O ATOM 211 CB MET A 12 14.144 -10.964 -7.986 1.00 11.02 C ATOM 212 CG MET A 12 15.441 -10.451 -8.590 1.00 61.51 C ATOM 213 SD MET A 12 15.323 -8.738 -9.138 1.00 54.23 S ATOM 214 CE MET A 12 16.027 -8.858 -10.781 1.00 31.23 C ATOM 0 H MET A 12 11.718 -11.078 -8.493 1.00 52.34 H new ATOM 0 HA MET A 12 14.034 -12.221 -9.725 1.00 41.42 H new ATOM 0 HB2 MET A 12 13.429 -10.143 -7.930 1.00 11.02 H new ATOM 0 HB3 MET A 12 14.334 -11.292 -6.964 1.00 11.02 H new ATOM 0 HG2 MET A 12 16.240 -10.538 -7.853 1.00 61.51 H new ATOM 0 HG3 MET A 12 15.717 -11.081 -9.436 1.00 61.51 H new ATOM 0 HE1 MET A 12 16.024 -7.875 -11.251 1.00 31.23 H new ATOM 0 HE2 MET A 12 17.052 -9.224 -10.712 1.00 31.23 H new ATOM 0 HE3 MET A 12 15.435 -9.549 -11.381 1.00 31.23 H new ATOM 224 N MET A 13 12.748 -13.668 -7.072 1.00 22.43 N ATOM 225 CA MET A 13 12.783 -14.880 -6.261 1.00 62.43 C ATOM 226 C MET A 13 12.617 -16.122 -7.132 1.00 54.42 C ATOM 227 O MET A 13 13.144 -17.188 -6.817 1.00 22.04 O ATOM 228 CB MET A 13 11.686 -14.839 -5.196 1.00 74.33 C ATOM 229 CG MET A 13 11.689 -16.047 -4.273 1.00 71.14 C ATOM 230 SD MET A 13 10.134 -16.245 -3.383 1.00 13.34 S ATOM 231 CE MET A 13 10.732 -16.628 -1.738 1.00 53.42 C ATOM 0 H MET A 13 11.966 -13.046 -6.867 1.00 22.43 H new ATOM 0 HA MET A 13 13.754 -14.930 -5.769 1.00 62.43 H new ATOM 0 HB2 MET A 13 11.805 -13.935 -4.598 1.00 74.33 H new ATOM 0 HB3 MET A 13 10.716 -14.770 -5.688 1.00 74.33 H new ATOM 0 HG2 MET A 13 11.885 -16.946 -4.858 1.00 71.14 H new ATOM 0 HG3 MET A 13 12.504 -15.949 -3.556 1.00 71.14 H new ATOM 0 HE1 MET A 13 9.885 -16.778 -1.069 1.00 53.42 H new ATOM 0 HE2 MET A 13 11.334 -17.536 -1.772 1.00 53.42 H new ATOM 0 HE3 MET A 13 11.342 -15.802 -1.371 1.00 53.42 H new