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+ 170:sc= -0.491 (180deg=-0.677) 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= -0.0405 K(o=-0.04,f=-2.2!) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0319) 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 1.329 0.000 0.000 1.00 13.00 N ATOM 2 CA LYS A 1 2.094 -0.002 -1.241 1.00 3.51 C ATOM 3 C LYS A 1 3.015 -1.216 -1.311 1.00 13.21 C ATOM 4 O LYS A 1 3.736 -1.405 -2.291 1.00 44.00 O ATOM 5 CB LYS A 1 2.918 1.283 -1.358 1.00 13.22 C ATOM 6 CG LYS A 1 3.621 1.674 -0.069 1.00 54.55 C ATOM 7 CD LYS A 1 5.004 2.242 -0.339 1.00 62.32 C ATOM 8 CE LYS A 1 4.927 3.599 -1.022 1.00 72.30 C ATOM 9 NZ LYS A 1 6.172 4.391 -0.825 1.00 24.33 N ATOM 0 H1 LYS A 1 0.840 0.912 0.105 1.00 13.00 H new ATOM 0 H2 LYS A 1 0.628 -0.768 -0.023 1.00 13.00 H new ATOM 0 H3 LYS A 1 1.972 -0.142 0.805 1.00 13.00 H new ATOM 0 HA LYS A 1 1.390 -0.053 -2.072 1.00 3.51 H new ATOM 0 HB2 LYS A 1 3.662 1.157 -2.144 1.00 13.22 H new ATOM 0 HB3 LYS A 1 2.263 2.098 -1.667 1.00 13.22 H new ATOM 0 HG2 LYS A 1 3.021 2.412 0.464 1.00 54.55 H new ATOM 0 HG3 LYS A 1 3.705 0.802 0.580 1.00 54.55 H new ATOM 0 HD2 LYS A 1 5.549 2.337 0.600 1.00 62.32 H new ATOM 0 HD3 LYS A 1 5.567 1.550 -0.965 1.00 62.32 H new ATOM 0 HE2 LYS A 1 4.751 3.459 -2.089 1.00 72.30 H new ATOM 0 HE3 LYS A 1 4.076 4.156 -0.629 1.00 72.30 H new ATOM 0 HZ1 LYS A 1 6.079 5.309 -1.306 1.00 24.33 H new ATOM 0 HZ2 LYS A 1 6.327 4.547 0.192 1.00 24.33 H new ATOM 0 HZ3 LYS A 1 6.980 3.872 -1.223 1.00 24.33 H new ATOM 23 N LEU A 2 2.984 -2.037 -0.267 1.00 12.31 N ATOM 24 CA LEU A 2 3.814 -3.235 -0.211 1.00 4.43 C ATOM 25 C LEU A 2 3.515 -4.160 -1.385 1.00 62.54 C ATOM 26 O LEU A 2 4.331 -5.009 -1.743 1.00 75.34 O ATOM 27 CB LEU A 2 3.587 -3.975 1.108 1.00 31.52 C ATOM 28 CG LEU A 2 4.807 -4.681 1.701 1.00 3.30 C ATOM 29 CD1 LEU A 2 5.216 -5.861 0.833 1.00 13.12 C ATOM 30 CD2 LEU A 2 5.964 -3.705 1.856 1.00 44.41 C ATOM 0 H LEU A 2 2.393 -1.895 0.552 1.00 12.31 H new ATOM 0 HA LEU A 2 4.858 -2.927 -0.273 1.00 4.43 H new ATOM 0 HB2 LEU A 2 3.213 -3.261 1.842 1.00 31.52 H new ATOM 0 HB3 LEU A 2 2.802 -4.716 0.955 1.00 31.52 H new ATOM 0 HG LEU A 2 4.540 -5.058 2.688 1.00 3.30 H new ATOM 0 HD11 LEU A 2 6.086 -6.351 1.271 1.00 13.12 H new ATOM 0 HD12 LEU A 2 4.392 -6.571 0.773 1.00 13.12 H new ATOM 0 HD13 LEU A 2 5.464 -5.508 -0.168 1.00 13.12 H new ATOM 0 HD21 LEU A 2 6.824 -4.224 2.279 1.00 44.41 H new ATOM 0 HD22 LEU A 2 6.230 -3.298 0.880 1.00 44.41 H new ATOM 0 HD23 LEU A 2 5.668 -2.892 2.520 1.00 44.41 H new ATOM 42 N GLY A 3 2.340 -3.989 -1.983 1.00 52.01 N ATOM 43 CA GLY A 3 1.955 -4.815 -3.113 1.00 14.24 C ATOM 44 C GLY A 3 2.894 -4.659 -4.292 1.00 24.43 C ATOM 45 O GLY A 3 2.894 -5.482 -5.208 1.00 25.25 O ATOM 0 H GLY A 3 1.648 -3.293 -1.705 1.00 52.01 H new ATOM 0 HA2 GLY A 3 1.935 -5.860 -2.805 1.00 14.24 H new ATOM 0 HA3 GLY A 3 0.943 -4.554 -3.422 1.00 14.24 H new ATOM 49 N PHE A 4 3.697 -3.600 -4.271 1.00 71.32 N ATOM 50 CA PHE A 4 4.644 -3.338 -5.348 1.00 63.03 C ATOM 51 C PHE A 4 5.915 -4.164 -5.169 1.00 35.25 C ATOM 52 O PHE A 4 6.514 -4.622 -6.142 1.00 10.52 O ATOM 53 CB PHE A 4 4.993 -1.849 -5.398 1.00 25.14 C ATOM 54 CG PHE A 4 6.459 -1.583 -5.594 1.00 33.25 C ATOM 55 CD1 PHE A 4 7.070 -1.858 -6.806 1.00 61.11 C ATOM 56 CD2 PHE A 4 7.225 -1.059 -4.565 1.00 13.11 C ATOM 57 CE1 PHE A 4 8.418 -1.614 -6.990 1.00 22.21 C ATOM 58 CE2 PHE A 4 8.573 -0.813 -4.743 1.00 10.41 C ATOM 59 CZ PHE A 4 9.171 -1.092 -5.956 1.00 53.34 C ATOM 0 H PHE A 4 3.711 -2.910 -3.520 1.00 71.32 H new ATOM 0 HA PHE A 4 4.174 -3.626 -6.288 1.00 63.03 H new ATOM 0 HB2 PHE A 4 4.435 -1.380 -6.209 1.00 25.14 H new ATOM 0 HB3 PHE A 4 4.667 -1.376 -4.472 1.00 25.14 H new ATOM 0 HD1 PHE A 4 6.486 -2.268 -7.617 1.00 61.11 H new ATOM 0 HD2 PHE A 4 6.763 -0.840 -3.613 1.00 13.11 H new ATOM 0 HE1 PHE A 4 8.882 -1.831 -7.941 1.00 22.21 H new ATOM 0 HE2 PHE A 4 9.159 -0.403 -3.934 1.00 10.41 H new ATOM 0 HZ PHE A 4 10.225 -0.903 -6.096 1.00 53.34 H new ATOM 69 N PHE A 5 6.320 -4.351 -3.917 1.00 14.33 N ATOM 70 CA PHE A 5 7.519 -5.120 -3.608 1.00 23.10 C ATOM 71 C PHE A 5 7.347 -6.582 -4.011 1.00 51.43 C ATOM 72 O PHE A 5 8.149 -7.127 -4.770 1.00 34.43 O ATOM 73 CB PHE A 5 7.841 -5.026 -2.115 1.00 42.21 C ATOM 74 CG PHE A 5 8.107 -3.624 -1.647 1.00 11.34 C ATOM 75 CD1 PHE A 5 7.066 -2.722 -1.492 1.00 62.01 C ATOM 76 CD2 PHE A 5 9.397 -3.208 -1.360 1.00 50.41 C ATOM 77 CE1 PHE A 5 7.308 -1.431 -1.062 1.00 21.12 C ATOM 78 CE2 PHE A 5 9.645 -1.918 -0.929 1.00 50.10 C ATOM 79 CZ PHE A 5 8.599 -1.029 -0.779 1.00 12.12 C ATOM 0 H PHE A 5 5.835 -3.980 -3.100 1.00 14.33 H new ATOM 0 HA PHE A 5 8.347 -4.699 -4.179 1.00 23.10 H new ATOM 0 HB2 PHE A 5 7.009 -5.439 -1.545 1.00 42.21 H new ATOM 0 HB3 PHE A 5 8.713 -5.644 -1.900 1.00 42.21 H new ATOM 0 HD1 PHE A 5 6.054 -3.031 -1.710 1.00 62.01 H new ATOM 0 HD2 PHE A 5 10.219 -3.900 -1.474 1.00 50.41 H new ATOM 0 HE1 PHE A 5 6.488 -0.737 -0.947 1.00 21.12 H new ATOM 0 HE2 PHE A 5 10.655 -1.606 -0.710 1.00 50.10 H new ATOM 0 HZ PHE A 5 8.790 -0.021 -0.441 1.00 12.12 H new ATOM 89 N LYS A 6 6.295 -7.211 -3.498 1.00 1.50 N ATOM 90 CA LYS A 6 6.015 -8.608 -3.803 1.00 73.45 C ATOM 91 C LYS A 6 5.910 -8.826 -5.310 1.00 14.34 C ATOM 92 O LYS A 6 5.934 -9.961 -5.786 1.00 2.24 O ATOM 93 CB LYS A 6 4.718 -9.051 -3.122 1.00 12.40 C ATOM 94 CG LYS A 6 4.628 -8.641 -1.662 1.00 73.30 C ATOM 95 CD LYS A 6 5.972 -8.764 -0.965 1.00 1.34 C ATOM 96 CE LYS A 6 5.807 -9.100 0.509 1.00 32.15 C ATOM 97 NZ LYS A 6 5.679 -10.567 0.733 1.00 40.13 N ATOM 0 H LYS A 6 5.622 -6.774 -2.868 1.00 1.50 H new ATOM 0 HA LYS A 6 6.841 -9.209 -3.423 1.00 73.45 H new ATOM 0 HB2 LYS A 6 3.871 -8.629 -3.662 1.00 12.40 H new ATOM 0 HB3 LYS A 6 4.632 -10.135 -3.192 1.00 12.40 H new ATOM 0 HG2 LYS A 6 4.274 -7.612 -1.593 1.00 73.30 H new ATOM 0 HG3 LYS A 6 3.894 -9.265 -1.152 1.00 73.30 H new ATOM 0 HD2 LYS A 6 6.566 -9.538 -1.451 1.00 1.34 H new ATOM 0 HD3 LYS A 6 6.523 -7.829 -1.067 1.00 1.34 H new ATOM 0 HE2 LYS A 6 6.664 -8.721 1.066 1.00 32.15 H new ATOM 0 HE3 LYS A 6 4.924 -8.595 0.900 1.00 32.15 H new ATOM 0 HZ1 LYS A 6 5.568 -10.755 1.750 1.00 40.13 H new ATOM 0 HZ2 LYS A 6 4.847 -10.925 0.222 1.00 40.13 H new ATOM 0 HZ3 LYS A 6 6.533 -11.047 0.383 1.00 40.13 H new ATOM 111 N ARG A 7 5.794 -7.731 -6.054 1.00 52.12 N ATOM 112 CA ARG A 7 5.685 -7.802 -7.506 1.00 64.53 C ATOM 113 C ARG A 7 7.049 -8.059 -8.141 1.00 70.02 C ATOM 114 O ARG A 7 7.199 -8.959 -8.967 1.00 45.55 O ATOM 115 CB ARG A 7 5.089 -6.507 -8.059 1.00 42.40 C ATOM 116 CG ARG A 7 4.675 -6.601 -9.519 1.00 5.55 C ATOM 117 CD ARG A 7 3.716 -7.757 -9.752 1.00 64.34 C ATOM 118 NE ARG A 7 2.541 -7.348 -10.517 1.00 64.00 N ATOM 119 CZ ARG A 7 2.579 -7.023 -11.804 1.00 51.04 C ATOM 120 NH1 ARG A 7 3.726 -7.060 -12.468 1.00 4.33 N ATOM 121 NH2 ARG A 7 1.467 -6.661 -12.431 1.00 51.32 N ATOM 0 H ARG A 7 5.773 -6.784 -5.675 1.00 52.12 H new ATOM 0 HA ARG A 7 5.024 -8.632 -7.755 1.00 64.53 H new ATOM 0 HB2 ARG A 7 4.220 -6.233 -7.461 1.00 42.40 H new ATOM 0 HB3 ARG A 7 5.819 -5.705 -7.948 1.00 42.40 H new ATOM 0 HG2 ARG A 7 4.203 -5.668 -9.825 1.00 5.55 H new ATOM 0 HG3 ARG A 7 5.560 -6.730 -10.142 1.00 5.55 H new ATOM 0 HD2 ARG A 7 4.234 -8.556 -10.283 1.00 64.34 H new ATOM 0 HD3 ARG A 7 3.400 -8.165 -8.792 1.00 64.34 H new ATOM 0 HE ARG A 7 1.642 -7.310 -10.036 1.00 64.00 H new ATOM 0 HH11 ARG A 7 4.583 -7.339 -11.990 1.00 4.33 H new ATOM 0 HH12 ARG A 7 3.751 -6.810 -13.456 1.00 4.33 H new ATOM 0 HH21 ARG A 7 0.582 -6.632 -11.924 1.00 51.32 H new ATOM 0 HH22 ARG A 7 1.497 -6.411 -13.420 1.00 51.32 H new ATOM 135 N GLN A 8 8.038 -7.262 -7.749 1.00 72.13 N ATOM 136 CA GLN A 8 9.388 -7.403 -8.281 1.00 41.44 C ATOM 137 C GLN A 8 10.231 -8.312 -7.394 1.00 21.32 C ATOM 138 O GLN A 8 11.251 -8.848 -7.828 1.00 2.12 O ATOM 139 CB GLN A 8 10.055 -6.032 -8.406 1.00 50.35 C ATOM 140 CG GLN A 8 11.046 -5.940 -9.555 1.00 44.11 C ATOM 141 CD GLN A 8 10.374 -5.669 -10.886 1.00 73.14 C ATOM 142 OE1 GLN A 8 9.452 -6.381 -11.286 1.00 21.43 O ATOM 143 NE2 GLN A 8 10.832 -4.635 -11.582 1.00 11.21 N ATOM 0 H GLN A 8 7.930 -6.513 -7.065 1.00 72.13 H new ATOM 0 HA GLN A 8 9.316 -7.856 -9.270 1.00 41.44 H new ATOM 0 HB2 GLN A 8 9.284 -5.273 -8.540 1.00 50.35 H new ATOM 0 HB3 GLN A 8 10.570 -5.801 -7.474 1.00 50.35 H new ATOM 0 HG2 GLN A 8 11.764 -5.147 -9.347 1.00 44.11 H new ATOM 0 HG3 GLN A 8 11.609 -6.871 -9.620 1.00 44.11 H new ATOM 0 HE21 GLN A 8 11.598 -4.071 -11.213 1.00 11.21 H new ATOM 0 HE22 GLN A 8 10.418 -4.405 -12.485 1.00 11.21 H new ATOM 152 N TYR A 9 9.799 -8.482 -6.149 1.00 54.04 N ATOM 153 CA TYR A 9 10.515 -9.325 -5.199 1.00 42.35 C ATOM 154 C TYR A 9 10.193 -10.798 -5.428 1.00 23.42 C ATOM 155 O TYR A 9 11.084 -11.648 -5.429 1.00 21.33 O ATOM 156 CB TYR A 9 10.159 -8.930 -3.765 1.00 50.43 C ATOM 157 CG TYR A 9 10.954 -7.753 -3.246 1.00 61.11 C ATOM 158 CD1 TYR A 9 10.690 -6.462 -3.687 1.00 61.24 C ATOM 159 CD2 TYR A 9 11.970 -7.932 -2.315 1.00 71.13 C ATOM 160 CE1 TYR A 9 11.414 -5.384 -3.216 1.00 64.14 C ATOM 161 CE2 TYR A 9 12.698 -6.860 -1.838 1.00 2.13 C ATOM 162 CZ TYR A 9 12.417 -5.588 -2.291 1.00 70.04 C ATOM 163 OH TYR A 9 13.141 -4.517 -1.819 1.00 62.51 O ATOM 0 H TYR A 9 8.956 -8.047 -5.774 1.00 54.04 H new ATOM 0 HA TYR A 9 11.584 -9.177 -5.354 1.00 42.35 H new ATOM 0 HB2 TYR A 9 9.097 -8.690 -3.716 1.00 50.43 H new ATOM 0 HB3 TYR A 9 10.323 -9.786 -3.110 1.00 50.43 H new ATOM 0 HD1 TYR A 9 9.905 -6.299 -4.411 1.00 61.24 H new ATOM 0 HD2 TYR A 9 12.194 -8.927 -1.958 1.00 71.13 H new ATOM 0 HE1 TYR A 9 11.196 -4.387 -3.570 1.00 64.14 H new ATOM 0 HE2 TYR A 9 13.484 -7.017 -1.114 1.00 2.13 H new ATOM 0 HH TYR A 9 13.808 -4.832 -1.174 1.00 62.51 H new ATOM 173 N LYS A 10 8.913 -11.094 -5.622 1.00 34.21 N ATOM 174 CA LYS A 10 8.470 -12.464 -5.854 1.00 12.13 C ATOM 175 C LYS A 10 9.047 -13.009 -7.156 1.00 73.22 C ATOM 176 O LYS A 10 9.350 -14.198 -7.262 1.00 41.43 O ATOM 177 CB LYS A 10 6.941 -12.528 -5.894 1.00 43.44 C ATOM 178 CG LYS A 10 6.396 -13.932 -6.086 1.00 30.33 C ATOM 179 CD LYS A 10 6.259 -14.281 -7.558 1.00 73.42 C ATOM 180 CE LYS A 10 4.831 -14.673 -7.907 1.00 61.04 C ATOM 181 NZ LYS A 10 3.893 -13.524 -7.777 1.00 11.13 N ATOM 0 H LYS A 10 8.163 -10.403 -5.623 1.00 34.21 H new ATOM 0 HA LYS A 10 8.831 -13.081 -5.031 1.00 12.13 H new ATOM 0 HB2 LYS A 10 6.544 -12.117 -4.966 1.00 43.44 H new ATOM 0 HB3 LYS A 10 6.580 -11.893 -6.703 1.00 43.44 H new ATOM 0 HG2 LYS A 10 7.058 -14.650 -5.601 1.00 30.33 H new ATOM 0 HG3 LYS A 10 5.424 -14.016 -5.599 1.00 30.33 H new ATOM 0 HD2 LYS A 10 6.562 -13.428 -8.165 1.00 73.42 H new ATOM 0 HD3 LYS A 10 6.933 -15.102 -7.803 1.00 73.42 H new ATOM 0 HE2 LYS A 10 4.798 -15.055 -8.927 1.00 61.04 H new ATOM 0 HE3 LYS A 10 4.506 -15.483 -7.253 1.00 61.04 H new ATOM 0 HZ1 LYS A 10 2.981 -13.770 -8.212 1.00 11.13 H new ATOM 0 HZ2 LYS A 10 3.749 -13.306 -6.770 1.00 11.13 H new ATOM 0 HZ3 LYS A 10 4.293 -12.693 -8.258 1.00 11.13 H new ATOM 195 N ASP A 11 9.197 -12.133 -8.144 1.00 34.52 N ATOM 196 CA ASP A 11 9.740 -12.527 -9.439 1.00 12.13 C ATOM 197 C ASP A 11 11.221 -12.874 -9.324 1.00 33.41 C ATOM 198 O ASP A 11 11.689 -13.843 -9.921 1.00 32.53 O ATOM 199 CB ASP A 11 9.544 -11.405 -10.460 1.00 21.21 C ATOM 200 CG ASP A 11 9.099 -11.925 -11.813 1.00 24.02 C ATOM 201 OD1 ASP A 11 9.788 -12.808 -12.364 1.00 65.32 O ATOM 202 OD2 ASP A 11 8.063 -11.448 -12.321 1.00 12.03 O ATOM 0 H ASP A 11 8.950 -11.146 -8.073 1.00 34.52 H new ATOM 0 HA ASP A 11 9.203 -13.413 -9.777 1.00 12.13 H new ATOM 0 HB2 ASP A 11 8.803 -10.700 -10.083 1.00 21.21 H new ATOM 0 HB3 ASP A 11 10.478 -10.855 -10.575 1.00 21.21 H new ATOM 207 N MET A 12 11.953 -12.076 -8.554 1.00 34.03 N ATOM 208 CA MET A 12 13.381 -12.300 -8.361 1.00 13.22 C ATOM 209 C MET A 12 13.626 -13.520 -7.479 1.00 74.32 C ATOM 210 O MET A 12 14.562 -14.285 -7.708 1.00 45.32 O ATOM 211 CB MET A 12 14.032 -11.065 -7.735 1.00 62.11 C ATOM 212 CG MET A 12 15.257 -10.575 -8.491 1.00 20.54 C ATOM 213 SD MET A 12 15.037 -8.921 -9.173 1.00 73.21 S ATOM 214 CE MET A 12 16.702 -8.557 -9.723 1.00 21.22 C ATOM 0 H MET A 12 11.581 -11.269 -8.054 1.00 34.03 H new ATOM 0 HA MET A 12 13.830 -12.484 -9.337 1.00 13.22 H new ATOM 0 HB2 MET A 12 13.298 -10.261 -7.689 1.00 62.11 H new ATOM 0 HB3 MET A 12 14.317 -11.295 -6.708 1.00 62.11 H new ATOM 0 HG2 MET A 12 16.117 -10.576 -7.821 1.00 20.54 H new ATOM 0 HG3 MET A 12 15.482 -11.270 -9.300 1.00 20.54 H new ATOM 0 HE1 MET A 12 16.728 -7.563 -10.170 1.00 21.22 H new ATOM 0 HE2 MET A 12 17.382 -8.590 -8.872 1.00 21.22 H new ATOM 0 HE3 MET A 12 17.010 -9.296 -10.463 1.00 21.22 H new ATOM 224 N MET A 13 12.778 -13.696 -6.471 1.00 72.21 N ATOM 225 CA MET A 13 12.903 -14.825 -5.556 1.00 53.11 C ATOM 226 C MET A 13 12.698 -16.146 -6.291 1.00 13.31 C ATOM 227 O MET A 13 13.271 -17.170 -5.918 1.00 53.54 O ATOM 228 CB MET A 13 11.890 -14.699 -4.416 1.00 60.42 C ATOM 229 CG MET A 13 11.994 -15.812 -3.386 1.00 33.21 C ATOM 230 SD MET A 13 10.521 -15.942 -2.354 1.00 22.44 S ATOM 231 CE MET A 13 10.051 -17.646 -2.647 1.00 45.21 C ATOM 0 H MET A 13 11.997 -13.072 -6.267 1.00 72.21 H new ATOM 0 HA MET A 13 13.910 -14.814 -5.140 1.00 53.11 H new ATOM 0 HB2 MET A 13 12.033 -13.740 -3.918 1.00 60.42 H new ATOM 0 HB3 MET A 13 10.883 -14.695 -4.834 1.00 60.42 H new ATOM 0 HG2 MET A 13 12.160 -16.760 -3.897 1.00 33.21 H new ATOM 0 HG3 MET A 13 12.863 -15.635 -2.752 1.00 33.21 H new ATOM 0 HE1 MET A 13 9.153 -17.879 -2.075 1.00 45.21 H new ATOM 0 HE2 MET A 13 9.853 -17.791 -3.709 1.00 45.21 H new ATOM 0 HE3 MET A 13 10.861 -18.306 -2.335 1.00 45.21 H new