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= -0.818 (180deg=-0.932) 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= -0.0288 K(o=-0.029,f=-1.4) 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 1.639 0.303 -0.272 1.00 35.04 N ATOM 2 CA LYS A 1 2.321 0.203 -1.556 1.00 4.00 C ATOM 3 C LYS A 1 3.208 -1.037 -1.606 1.00 4.15 C ATOM 4 O LYS A 1 3.948 -1.246 -2.569 1.00 15.15 O ATOM 5 CB LYS A 1 3.163 1.456 -1.808 1.00 25.20 C ATOM 6 CG LYS A 1 4.141 1.767 -0.688 1.00 64.22 C ATOM 7 CD LYS A 1 3.549 2.743 0.315 1.00 72.34 C ATOM 8 CE LYS A 1 3.506 4.157 -0.243 1.00 12.22 C ATOM 9 NZ LYS A 1 2.609 5.040 0.553 1.00 1.15 N ATOM 0 H1 LYS A 1 1.150 1.219 -0.209 1.00 35.04 H new ATOM 0 H2 LYS A 1 0.945 -0.467 -0.187 1.00 35.04 H new ATOM 0 H3 LYS A 1 2.335 0.228 0.497 1.00 35.04 H new ATOM 0 HA LYS A 1 1.564 0.118 -2.336 1.00 4.00 H new ATOM 0 HB2 LYS A 1 3.717 1.330 -2.738 1.00 25.20 H new ATOM 0 HB3 LYS A 1 2.498 2.309 -1.946 1.00 25.20 H new ATOM 0 HG2 LYS A 1 4.418 0.844 -0.179 1.00 64.22 H new ATOM 0 HG3 LYS A 1 5.055 2.186 -1.108 1.00 64.22 H new ATOM 0 HD2 LYS A 1 2.541 2.425 0.582 1.00 72.34 H new ATOM 0 HD3 LYS A 1 4.141 2.730 1.230 1.00 72.34 H new ATOM 0 HE2 LYS A 1 4.513 4.575 -0.252 1.00 12.22 H new ATOM 0 HE3 LYS A 1 3.164 4.129 -1.277 1.00 12.22 H new ATOM 0 HZ1 LYS A 1 2.607 5.995 0.141 1.00 1.15 H new ATOM 0 HZ2 LYS A 1 1.643 4.655 0.541 1.00 1.15 H new ATOM 0 HZ3 LYS A 1 2.950 5.087 1.534 1.00 1.15 H new ATOM 23 N LEU A 2 3.129 -1.857 -0.564 1.00 24.14 N ATOM 24 CA LEU A 2 3.924 -3.078 -0.489 1.00 62.21 C ATOM 25 C LEU A 2 3.624 -3.996 -1.670 1.00 32.35 C ATOM 26 O LEU A 2 4.427 -4.861 -2.016 1.00 72.43 O ATOM 27 CB LEU A 2 3.648 -3.811 0.825 1.00 54.21 C ATOM 28 CG LEU A 2 4.833 -4.555 1.441 1.00 72.23 C ATOM 29 CD1 LEU A 2 5.216 -5.751 0.583 1.00 43.12 C ATOM 30 CD2 LEU A 2 6.019 -3.618 1.614 1.00 63.31 C ATOM 0 H LEU A 2 2.523 -1.699 0.241 1.00 24.14 H new ATOM 0 HA LEU A 2 4.977 -2.799 -0.527 1.00 62.21 H new ATOM 0 HB2 LEU A 2 3.282 -3.086 1.552 1.00 54.21 H new ATOM 0 HB3 LEU A 2 2.843 -4.527 0.656 1.00 54.21 H new ATOM 0 HG LEU A 2 4.538 -4.920 2.425 1.00 72.23 H new ATOM 0 HD11 LEU A 2 6.061 -6.269 1.037 1.00 43.12 H new ATOM 0 HD12 LEU A 2 4.369 -6.433 0.511 1.00 43.12 H new ATOM 0 HD13 LEU A 2 5.493 -5.410 -0.414 1.00 43.12 H new ATOM 0 HD21 LEU A 2 6.853 -4.164 2.054 1.00 63.31 H new ATOM 0 HD22 LEU A 2 6.316 -3.223 0.642 1.00 63.31 H new ATOM 0 HD23 LEU A 2 5.739 -2.794 2.270 1.00 63.31 H new ATOM 42 N GLY A 3 2.462 -3.800 -2.285 1.00 15.12 N ATOM 43 CA GLY A 3 2.077 -4.616 -3.421 1.00 75.32 C ATOM 44 C GLY A 3 3.045 -4.491 -4.580 1.00 44.42 C ATOM 45 O GLY A 3 3.048 -5.321 -5.489 1.00 43.13 O ATOM 0 H GLY A 3 1.780 -3.090 -2.017 1.00 15.12 H new ATOM 0 HA2 GLY A 3 2.019 -5.660 -3.112 1.00 75.32 H new ATOM 0 HA3 GLY A 3 1.080 -4.325 -3.752 1.00 75.32 H new ATOM 49 N PHE A 4 3.870 -3.449 -4.550 1.00 14.41 N ATOM 50 CA PHE A 4 4.846 -3.215 -5.608 1.00 21.34 C ATOM 51 C PHE A 4 6.089 -4.075 -5.399 1.00 62.34 C ATOM 52 O PHE A 4 6.695 -4.554 -6.359 1.00 15.02 O ATOM 53 CB PHE A 4 5.237 -1.737 -5.653 1.00 12.40 C ATOM 54 CG PHE A 4 6.711 -1.511 -5.829 1.00 24.45 C ATOM 55 CD1 PHE A 4 7.332 -1.803 -7.033 1.00 33.04 C ATOM 56 CD2 PHE A 4 7.477 -1.009 -4.789 1.00 43.51 C ATOM 57 CE1 PHE A 4 8.688 -1.597 -7.198 1.00 5.44 C ATOM 58 CE2 PHE A 4 8.834 -0.800 -4.948 1.00 42.44 C ATOM 59 CZ PHE A 4 9.441 -1.095 -6.154 1.00 32.14 C ATOM 0 H PHE A 4 3.882 -2.753 -3.804 1.00 14.41 H new ATOM 0 HA PHE A 4 4.389 -3.491 -6.558 1.00 21.34 H new ATOM 0 HB2 PHE A 4 4.703 -1.253 -6.471 1.00 12.40 H new ATOM 0 HB3 PHE A 4 4.911 -1.255 -4.731 1.00 12.40 H new ATOM 0 HD1 PHE A 4 6.749 -2.196 -7.852 1.00 33.04 H new ATOM 0 HD2 PHE A 4 7.008 -0.778 -3.844 1.00 43.51 H new ATOM 0 HE1 PHE A 4 9.159 -1.828 -8.142 1.00 5.44 H new ATOM 0 HE2 PHE A 4 9.420 -0.406 -4.130 1.00 42.44 H new ATOM 0 HZ PHE A 4 10.501 -0.934 -6.280 1.00 32.14 H new ATOM 69 N PHE A 5 6.465 -4.267 -4.139 1.00 53.41 N ATOM 70 CA PHE A 5 7.636 -5.067 -3.804 1.00 25.34 C ATOM 71 C PHE A 5 7.436 -6.523 -4.214 1.00 62.15 C ATOM 72 O PHE A 5 8.242 -7.088 -4.955 1.00 33.24 O ATOM 73 CB PHE A 5 7.925 -4.984 -2.303 1.00 72.03 C ATOM 74 CG PHE A 5 8.220 -3.591 -1.826 1.00 44.11 C ATOM 75 CD1 PHE A 5 7.205 -2.656 -1.704 1.00 31.21 C ATOM 76 CD2 PHE A 5 9.514 -3.216 -1.499 1.00 74.11 C ATOM 77 CE1 PHE A 5 7.474 -1.373 -1.266 1.00 24.42 C ATOM 78 CE2 PHE A 5 9.789 -1.935 -1.060 1.00 42.30 C ATOM 79 CZ PHE A 5 8.768 -1.013 -0.942 1.00 51.43 C ATOM 0 H PHE A 5 5.975 -3.879 -3.333 1.00 53.41 H new ATOM 0 HA PHE A 5 8.487 -4.666 -4.354 1.00 25.34 H new ATOM 0 HB2 PHE A 5 7.068 -5.374 -1.754 1.00 72.03 H new ATOM 0 HB3 PHE A 5 8.773 -5.627 -2.068 1.00 72.03 H new ATOM 0 HD1 PHE A 5 6.192 -2.933 -1.954 1.00 31.21 H new ATOM 0 HD2 PHE A 5 10.316 -3.933 -1.588 1.00 74.11 H new ATOM 0 HE1 PHE A 5 6.674 -0.653 -1.177 1.00 24.42 H new ATOM 0 HE2 PHE A 5 10.802 -1.655 -0.809 1.00 42.30 H new ATOM 0 HZ PHE A 5 8.981 -0.012 -0.597 1.00 51.43 H new ATOM 89 N LYS A 6 6.356 -7.126 -3.728 1.00 43.52 N ATOM 90 CA LYS A 6 6.047 -8.515 -4.044 1.00 24.13 C ATOM 91 C LYS A 6 5.970 -8.726 -5.552 1.00 70.24 C ATOM 92 O LYS A 6 5.968 -9.861 -6.031 1.00 3.35 O ATOM 93 CB LYS A 6 4.725 -8.926 -3.392 1.00 41.20 C ATOM 94 CG LYS A 6 4.613 -8.518 -1.933 1.00 44.23 C ATOM 95 CD LYS A 6 5.937 -8.682 -1.205 1.00 70.33 C ATOM 96 CE LYS A 6 5.730 -8.906 0.285 1.00 55.12 C ATOM 97 NZ LYS A 6 5.763 -10.352 0.639 1.00 64.04 N ATOM 0 H LYS A 6 5.680 -6.673 -3.113 1.00 43.52 H new ATOM 0 HA LYS A 6 6.849 -9.138 -3.649 1.00 24.13 H new ATOM 0 HB2 LYS A 6 3.901 -8.481 -3.949 1.00 41.20 H new ATOM 0 HB3 LYS A 6 4.613 -10.008 -3.468 1.00 41.20 H new ATOM 0 HG2 LYS A 6 4.287 -7.480 -1.869 1.00 44.23 H new ATOM 0 HG3 LYS A 6 3.850 -9.122 -1.443 1.00 44.23 H new ATOM 0 HD2 LYS A 6 6.484 -9.525 -1.628 1.00 70.33 H new ATOM 0 HD3 LYS A 6 6.550 -7.794 -1.359 1.00 70.33 H new ATOM 0 HE2 LYS A 6 6.504 -8.378 0.842 1.00 55.12 H new ATOM 0 HE3 LYS A 6 4.773 -8.480 0.587 1.00 55.12 H new ATOM 0 HZ1 LYS A 6 5.618 -10.462 1.663 1.00 64.04 H new ATOM 0 HZ2 LYS A 6 5.009 -10.852 0.127 1.00 64.04 H new ATOM 0 HZ3 LYS A 6 6.685 -10.753 0.375 1.00 64.04 H new ATOM 111 N ARG A 7 5.907 -7.627 -6.297 1.00 3.03 N ATOM 112 CA ARG A 7 5.830 -7.692 -7.751 1.00 61.51 C ATOM 113 C ARG A 7 7.201 -7.979 -8.356 1.00 4.10 C ATOM 114 O ARG A 7 7.349 -8.877 -9.185 1.00 11.33 O ATOM 115 CB ARG A 7 5.277 -6.382 -8.313 1.00 54.23 C ATOM 116 CG ARG A 7 3.954 -6.543 -9.045 1.00 64.33 C ATOM 117 CD ARG A 7 2.910 -7.214 -8.167 1.00 72.32 C ATOM 118 NE ARG A 7 1.682 -6.428 -8.078 1.00 44.25 N ATOM 119 CZ ARG A 7 0.809 -6.313 -9.073 1.00 65.22 C ATOM 120 NH1 ARG A 7 1.028 -6.932 -10.226 1.00 14.45 N ATOM 121 NH2 ARG A 7 -0.285 -5.579 -8.916 1.00 22.30 N ATOM 0 H ARG A 7 5.908 -6.680 -5.917 1.00 3.03 H new ATOM 0 HA ARG A 7 5.157 -8.507 -8.018 1.00 61.51 H new ATOM 0 HB2 ARG A 7 5.146 -5.672 -7.496 1.00 54.23 H new ATOM 0 HB3 ARG A 7 6.010 -5.951 -8.995 1.00 54.23 H new ATOM 0 HG2 ARG A 7 3.591 -5.565 -9.362 1.00 64.33 H new ATOM 0 HG3 ARG A 7 4.106 -7.134 -9.948 1.00 64.33 H new ATOM 0 HD2 ARG A 7 2.680 -8.201 -8.567 1.00 72.32 H new ATOM 0 HD3 ARG A 7 3.318 -7.363 -7.167 1.00 72.32 H new ATOM 0 HE ARG A 7 1.484 -5.941 -7.204 1.00 44.25 H new ATOM 0 HH11 ARG A 7 1.868 -7.497 -10.350 1.00 14.45 H new ATOM 0 HH12 ARG A 7 0.357 -6.842 -10.989 1.00 14.45 H new ATOM 0 HH21 ARG A 7 -0.457 -5.102 -8.031 1.00 22.30 H new ATOM 0 HH22 ARG A 7 -0.954 -5.491 -9.681 1.00 22.30 H new ATOM 135 N GLN A 8 8.200 -7.209 -7.936 1.00 23.43 N ATOM 136 CA GLN A 8 9.559 -7.380 -8.437 1.00 73.33 C ATOM 137 C GLN A 8 10.359 -8.314 -7.535 1.00 73.01 C ATOM 138 O GLN A 8 11.372 -8.877 -7.950 1.00 2.20 O ATOM 139 CB GLN A 8 10.261 -6.025 -8.540 1.00 22.30 C ATOM 140 CG GLN A 8 11.267 -5.946 -9.677 1.00 71.11 C ATOM 141 CD GLN A 8 11.614 -4.518 -10.051 1.00 32.40 C ATOM 142 OE1 GLN A 8 11.111 -3.568 -9.451 1.00 42.21 O ATOM 143 NE2 GLN A 8 12.478 -4.360 -11.047 1.00 74.30 N ATOM 0 H GLN A 8 8.094 -6.461 -7.251 1.00 23.43 H new ATOM 0 HA GLN A 8 9.500 -7.827 -9.429 1.00 73.33 H new ATOM 0 HB2 GLN A 8 9.511 -5.246 -8.675 1.00 22.30 H new ATOM 0 HB3 GLN A 8 10.771 -5.817 -7.599 1.00 22.30 H new ATOM 0 HG2 GLN A 8 12.177 -6.474 -9.390 1.00 71.11 H new ATOM 0 HG3 GLN A 8 10.864 -6.459 -10.550 1.00 71.11 H new ATOM 0 HE21 GLN A 8 12.870 -5.176 -11.516 1.00 74.30 H new ATOM 0 HE22 GLN A 8 12.749 -3.422 -11.343 1.00 74.30 H new ATOM 152 N TYR A 9 9.897 -8.474 -6.300 1.00 2.22 N ATOM 153 CA TYR A 9 10.571 -9.337 -5.338 1.00 25.33 C ATOM 154 C TYR A 9 10.216 -10.801 -5.577 1.00 32.51 C ATOM 155 O TYR A 9 11.085 -11.674 -5.568 1.00 13.20 O ATOM 156 CB TYR A 9 10.196 -8.936 -3.910 1.00 70.41 C ATOM 157 CG TYR A 9 11.001 -7.773 -3.376 1.00 71.13 C ATOM 158 CD1 TYR A 9 10.765 -6.478 -3.819 1.00 52.44 C ATOM 159 CD2 TYR A 9 11.997 -7.970 -2.428 1.00 2.52 C ATOM 160 CE1 TYR A 9 11.498 -5.412 -3.335 1.00 24.11 C ATOM 161 CE2 TYR A 9 12.735 -6.910 -1.937 1.00 12.35 C ATOM 162 CZ TYR A 9 12.482 -5.633 -2.394 1.00 30.14 C ATOM 163 OH TYR A 9 13.214 -4.574 -1.907 1.00 70.14 O ATOM 0 H TYR A 9 9.058 -8.017 -5.942 1.00 2.22 H new ATOM 0 HA TYR A 9 11.646 -9.216 -5.471 1.00 25.33 H new ATOM 0 HB2 TYR A 9 9.137 -8.678 -3.880 1.00 70.41 H new ATOM 0 HB3 TYR A 9 10.334 -9.794 -3.253 1.00 70.41 H new ATOM 0 HD1 TYR A 9 9.995 -6.301 -4.555 1.00 52.44 H new ATOM 0 HD2 TYR A 9 12.198 -8.968 -2.069 1.00 2.52 H new ATOM 0 HE1 TYR A 9 11.302 -4.411 -3.691 1.00 24.11 H new ATOM 0 HE2 TYR A 9 13.506 -7.080 -1.200 1.00 12.35 H new ATOM 0 HH TYR A 9 13.865 -4.900 -1.251 1.00 70.14 H new ATOM 173 N LYS A 10 8.931 -11.064 -5.792 1.00 1.14 N ATOM 174 CA LYS A 10 8.457 -12.421 -6.036 1.00 23.03 C ATOM 175 C LYS A 10 9.051 -12.981 -7.324 1.00 63.30 C ATOM 176 O LYS A 10 9.323 -14.178 -7.424 1.00 41.24 O ATOM 177 CB LYS A 10 6.929 -12.443 -6.114 1.00 61.33 C ATOM 178 CG LYS A 10 6.351 -13.833 -6.319 1.00 53.32 C ATOM 179 CD LYS A 10 6.243 -14.180 -7.795 1.00 13.25 C ATOM 180 CE LYS A 10 4.815 -14.534 -8.181 1.00 32.34 C ATOM 181 NZ LYS A 10 4.624 -14.539 -9.658 1.00 4.55 N ATOM 0 H LYS A 10 8.199 -10.354 -5.802 1.00 1.14 H new ATOM 0 HA LYS A 10 8.781 -13.048 -5.205 1.00 23.03 H new ATOM 0 HB2 LYS A 10 6.520 -12.020 -5.196 1.00 61.33 H new ATOM 0 HB3 LYS A 10 6.606 -11.800 -6.933 1.00 61.33 H new ATOM 0 HG2 LYS A 10 6.981 -14.568 -5.817 1.00 53.32 H new ATOM 0 HG3 LYS A 10 5.365 -13.890 -5.858 1.00 53.32 H new ATOM 0 HD2 LYS A 10 6.584 -13.336 -8.394 1.00 13.25 H new ATOM 0 HD3 LYS A 10 6.901 -15.019 -8.022 1.00 13.25 H new ATOM 0 HE2 LYS A 10 4.563 -15.515 -7.779 1.00 32.34 H new ATOM 0 HE3 LYS A 10 4.129 -13.818 -7.729 1.00 32.34 H new ATOM 0 HZ1 LYS A 10 3.638 -14.785 -9.880 1.00 4.55 H new ATOM 0 HZ2 LYS A 10 4.840 -13.596 -10.039 1.00 4.55 H new ATOM 0 HZ3 LYS A 10 5.261 -15.240 -10.088 1.00 4.55 H new ATOM 195 N ASP A 11 9.251 -12.109 -8.306 1.00 25.21 N ATOM 196 CA ASP A 11 9.816 -12.517 -9.587 1.00 41.32 C ATOM 197 C ASP A 11 11.288 -12.888 -9.439 1.00 4.40 C ATOM 198 O ASP A 11 11.756 -13.859 -10.032 1.00 23.45 O ATOM 199 CB ASP A 11 9.661 -11.396 -10.617 1.00 32.23 C ATOM 200 CG ASP A 11 9.230 -11.914 -11.975 1.00 14.41 C ATOM 201 OD1 ASP A 11 9.582 -13.064 -12.310 1.00 54.43 O ATOM 202 OD2 ASP A 11 8.541 -11.168 -12.703 1.00 33.12 O ATOM 0 H ASP A 11 9.030 -11.115 -8.240 1.00 25.21 H new ATOM 0 HA ASP A 11 9.272 -13.396 -9.932 1.00 41.32 H new ATOM 0 HB2 ASP A 11 8.928 -10.674 -10.257 1.00 32.23 H new ATOM 0 HB3 ASP A 11 10.608 -10.865 -10.717 1.00 32.23 H new ATOM 207 N MET A 12 12.013 -12.106 -8.645 1.00 62.11 N ATOM 208 CA MET A 12 13.433 -12.353 -8.419 1.00 74.03 C ATOM 209 C MET A 12 13.636 -13.561 -7.511 1.00 24.23 C ATOM 210 O MET A 12 14.578 -14.333 -7.691 1.00 11.11 O ATOM 211 CB MET A 12 14.095 -11.119 -7.803 1.00 60.32 C ATOM 212 CG MET A 12 15.303 -10.625 -8.582 1.00 70.15 C ATOM 213 SD MET A 12 15.069 -8.965 -9.247 1.00 61.53 S ATOM 214 CE MET A 12 16.569 -8.770 -10.206 1.00 24.21 C ATOM 0 H MET A 12 11.641 -11.297 -8.148 1.00 62.11 H new ATOM 0 HA MET A 12 13.898 -12.563 -9.382 1.00 74.03 H new ATOM 0 HB2 MET A 12 13.360 -10.316 -7.740 1.00 60.32 H new ATOM 0 HB3 MET A 12 14.401 -11.352 -6.783 1.00 60.32 H new ATOM 0 HG2 MET A 12 16.178 -10.632 -7.931 1.00 70.15 H new ATOM 0 HG3 MET A 12 15.509 -11.314 -9.401 1.00 70.15 H new ATOM 0 HE1 MET A 12 16.572 -7.789 -10.681 1.00 24.21 H new ATOM 0 HE2 MET A 12 17.435 -8.858 -9.550 1.00 24.21 H new ATOM 0 HE3 MET A 12 16.614 -9.544 -10.972 1.00 24.21 H new ATOM 224 N MET A 13 12.748 -13.718 -6.535 1.00 24.45 N ATOM 225 CA MET A 13 12.831 -14.834 -5.599 1.00 5.34 C ATOM 226 C MET A 13 12.591 -16.161 -6.312 1.00 3.34 C ATOM 227 O MET A 13 13.095 -17.202 -5.891 1.00 31.11 O ATOM 228 CB MET A 13 11.815 -14.657 -4.469 1.00 55.35 C ATOM 229 CG MET A 13 11.901 -15.733 -3.399 1.00 42.33 C ATOM 230 SD MET A 13 10.794 -17.120 -3.718 1.00 11.34 S ATOM 231 CE MET A 13 11.650 -18.440 -2.861 1.00 52.43 C ATOM 0 H MET A 13 11.963 -13.087 -6.371 1.00 24.45 H new ATOM 0 HA MET A 13 13.835 -14.846 -5.176 1.00 5.34 H new ATOM 0 HB2 MET A 13 11.966 -13.682 -4.005 1.00 55.35 H new ATOM 0 HB3 MET A 13 10.810 -14.656 -4.892 1.00 55.35 H new ATOM 0 HG2 MET A 13 12.926 -16.098 -3.338 1.00 42.33 H new ATOM 0 HG3 MET A 13 11.660 -15.296 -2.430 1.00 42.33 H new ATOM 0 HE1 MET A 13 11.087 -19.367 -2.967 1.00 52.43 H new ATOM 0 HE2 MET A 13 12.644 -18.568 -3.290 1.00 52.43 H new ATOM 0 HE3 MET A 13 11.741 -18.189 -1.804 1.00 52.43 H new