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+ 175:sc= -0.497 (180deg=-0.638) 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) 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 0.894 -0.321 -0.275 1.00 52.33 N ATOM 2 CA LYS A 1 1.749 -0.225 -1.453 1.00 33.35 C ATOM 3 C LYS A 1 2.695 -1.419 -1.536 1.00 74.02 C ATOM 4 O LYS A 1 3.420 -1.582 -2.518 1.00 52.15 O ATOM 5 CB LYS A 1 2.554 1.076 -1.419 1.00 70.44 C ATOM 6 CG LYS A 1 3.143 1.392 -0.055 1.00 54.04 C ATOM 7 CD LYS A 1 4.497 2.070 -0.176 1.00 62.22 C ATOM 8 CE LYS A 1 4.361 3.503 -0.666 1.00 44.40 C ATOM 9 NZ LYS A 1 5.476 4.363 -0.180 1.00 15.54 N ATOM 0 H1 LYS A 1 0.319 0.541 -0.192 1.00 52.33 H new ATOM 0 H2 LYS A 1 0.269 -1.147 -0.366 1.00 52.33 H new ATOM 0 H3 LYS A 1 1.484 -0.426 0.575 1.00 52.33 H new ATOM 0 HA LYS A 1 1.111 -0.227 -2.337 1.00 33.35 H new ATOM 0 HB2 LYS A 1 3.362 1.013 -2.148 1.00 70.44 H new ATOM 0 HB3 LYS A 1 1.910 1.900 -1.727 1.00 70.44 H new ATOM 0 HG2 LYS A 1 2.460 2.038 0.497 1.00 54.04 H new ATOM 0 HG3 LYS A 1 3.246 0.472 0.520 1.00 54.04 H new ATOM 0 HD2 LYS A 1 4.997 2.061 0.792 1.00 62.22 H new ATOM 0 HD3 LYS A 1 5.127 1.507 -0.865 1.00 62.22 H new ATOM 0 HE2 LYS A 1 4.342 3.514 -1.756 1.00 44.40 H new ATOM 0 HE3 LYS A 1 3.410 3.914 -0.327 1.00 44.40 H new ATOM 0 HZ1 LYS A 1 5.347 5.332 -0.535 1.00 15.54 H new ATOM 0 HZ2 LYS A 1 5.479 4.373 0.860 1.00 15.54 H new ATOM 0 HZ3 LYS A 1 6.381 3.985 -0.525 1.00 15.54 H new ATOM 23 N LEU A 2 2.681 -2.252 -0.501 1.00 44.05 N ATOM 24 CA LEU A 2 3.537 -3.433 -0.459 1.00 3.43 C ATOM 25 C LEU A 2 3.264 -4.347 -1.648 1.00 53.15 C ATOM 26 O LEU A 2 4.095 -5.179 -2.009 1.00 40.12 O ATOM 27 CB LEU A 2 3.319 -4.198 0.848 1.00 44.32 C ATOM 28 CG LEU A 2 4.574 -4.769 1.509 1.00 44.14 C ATOM 29 CD1 LEU A 2 5.413 -5.530 0.493 1.00 33.24 C ATOM 30 CD2 LEU A 2 5.391 -3.658 2.152 1.00 44.34 C ATOM 0 H LEU A 2 2.087 -2.132 0.320 1.00 44.05 H new ATOM 0 HA LEU A 2 4.574 -3.102 -0.511 1.00 3.43 H new ATOM 0 HB2 LEU A 2 2.830 -3.532 1.558 1.00 44.32 H new ATOM 0 HB3 LEU A 2 2.629 -5.019 0.654 1.00 44.32 H new ATOM 0 HG LEU A 2 4.266 -5.464 2.290 1.00 44.14 H new ATOM 0 HD11 LEU A 2 6.302 -5.929 0.981 1.00 33.24 H new ATOM 0 HD12 LEU A 2 4.827 -6.351 0.079 1.00 33.24 H new ATOM 0 HD13 LEU A 2 5.712 -4.856 -0.310 1.00 33.24 H new ATOM 0 HD21 LEU A 2 6.280 -4.083 2.617 1.00 44.34 H new ATOM 0 HD22 LEU A 2 5.689 -2.938 1.390 1.00 44.34 H new ATOM 0 HD23 LEU A 2 4.790 -3.156 2.910 1.00 44.34 H new ATOM 42 N GLY A 3 2.092 -4.185 -2.256 1.00 41.31 N ATOM 43 CA GLY A 3 1.731 -5.001 -3.400 1.00 55.13 C ATOM 44 C GLY A 3 2.697 -4.839 -4.557 1.00 2.14 C ATOM 45 O GLY A 3 2.724 -5.661 -5.473 1.00 21.25 O ATOM 0 H GLY A 3 1.387 -3.503 -1.976 1.00 41.31 H new ATOM 0 HA2 GLY A 3 1.701 -6.048 -3.100 1.00 55.13 H new ATOM 0 HA3 GLY A 3 0.727 -4.735 -3.730 1.00 55.13 H new ATOM 49 N PHE A 4 3.492 -3.775 -4.516 1.00 44.04 N ATOM 50 CA PHE A 4 4.464 -3.506 -5.570 1.00 74.25 C ATOM 51 C PHE A 4 5.728 -4.336 -5.370 1.00 21.15 C ATOM 52 O PHE A 4 6.353 -4.780 -6.333 1.00 54.03 O ATOM 53 CB PHE A 4 4.816 -2.018 -5.601 1.00 3.44 C ATOM 54 CG PHE A 4 6.282 -1.753 -5.792 1.00 4.31 C ATOM 55 CD1 PHE A 4 6.896 -2.021 -7.005 1.00 11.11 C ATOM 56 CD2 PHE A 4 7.047 -1.236 -4.758 1.00 61.04 C ATOM 57 CE1 PHE A 4 8.245 -1.778 -7.184 1.00 73.04 C ATOM 58 CE2 PHE A 4 8.396 -0.991 -4.932 1.00 40.32 C ATOM 59 CZ PHE A 4 8.996 -1.263 -6.146 1.00 71.12 C ATOM 0 H PHE A 4 3.483 -3.085 -3.765 1.00 44.04 H new ATOM 0 HA PHE A 4 4.015 -3.786 -6.523 1.00 74.25 H new ATOM 0 HB2 PHE A 4 4.260 -1.538 -6.406 1.00 3.44 H new ATOM 0 HB3 PHE A 4 4.490 -1.556 -4.669 1.00 3.44 H new ATOM 0 HD1 PHE A 4 6.314 -2.424 -7.820 1.00 11.11 H new ATOM 0 HD2 PHE A 4 6.584 -1.022 -3.806 1.00 61.04 H new ATOM 0 HE1 PHE A 4 8.711 -1.991 -8.135 1.00 73.04 H new ATOM 0 HE2 PHE A 4 8.981 -0.587 -4.119 1.00 40.32 H new ATOM 0 HZ PHE A 4 10.050 -1.073 -6.283 1.00 71.12 H new ATOM 69 N PHE A 5 6.100 -4.541 -4.110 1.00 62.13 N ATOM 70 CA PHE A 5 7.291 -5.316 -3.781 1.00 71.15 C ATOM 71 C PHE A 5 7.121 -6.776 -4.193 1.00 14.43 C ATOM 72 O PHE A 5 7.935 -7.323 -4.936 1.00 45.41 O ATOM 73 CB PHE A 5 7.585 -5.228 -2.282 1.00 52.35 C ATOM 74 CG PHE A 5 7.845 -3.828 -1.804 1.00 64.01 C ATOM 75 CD1 PHE A 5 6.804 -2.924 -1.666 1.00 4.00 C ATOM 76 CD2 PHE A 5 9.131 -3.416 -1.492 1.00 60.42 C ATOM 77 CE1 PHE A 5 7.042 -1.635 -1.227 1.00 33.22 C ATOM 78 CE2 PHE A 5 9.374 -2.129 -1.052 1.00 44.11 C ATOM 79 CZ PHE A 5 8.328 -1.238 -0.918 1.00 50.53 C ATOM 0 H PHE A 5 5.594 -4.181 -3.301 1.00 62.13 H new ATOM 0 HA PHE A 5 8.131 -4.896 -4.334 1.00 71.15 H new ATOM 0 HB2 PHE A 5 6.741 -5.641 -1.729 1.00 52.35 H new ATOM 0 HB3 PHE A 5 8.451 -5.849 -2.053 1.00 52.35 H new ATOM 0 HD1 PHE A 5 5.796 -3.230 -1.904 1.00 4.00 H new ATOM 0 HD2 PHE A 5 9.953 -4.109 -1.594 1.00 60.42 H new ATOM 0 HE1 PHE A 5 6.223 -0.939 -1.126 1.00 33.22 H new ATOM 0 HE2 PHE A 5 10.381 -1.820 -0.813 1.00 44.11 H new ATOM 0 HZ PHE A 5 8.515 -0.232 -0.572 1.00 50.53 H new ATOM 89 N LYS A 6 6.056 -7.402 -3.703 1.00 53.51 N ATOM 90 CA LYS A 6 5.776 -8.797 -4.019 1.00 32.24 C ATOM 91 C LYS A 6 5.683 -9.006 -5.527 1.00 32.13 C ATOM 92 O LYS A 6 5.681 -10.140 -6.007 1.00 5.32 O ATOM 93 CB LYS A 6 4.473 -9.241 -3.350 1.00 74.13 C ATOM 94 CG LYS A 6 4.366 -8.831 -1.892 1.00 5.42 C ATOM 95 CD LYS A 6 5.699 -8.969 -1.175 1.00 62.21 C ATOM 96 CE LYS A 6 5.509 -9.339 0.288 1.00 65.31 C ATOM 97 NZ LYS A 6 6.700 -10.041 0.841 1.00 25.34 N ATOM 0 H LYS A 6 5.372 -6.964 -3.085 1.00 53.51 H new ATOM 0 HA LYS A 6 6.598 -9.402 -3.637 1.00 32.24 H new ATOM 0 HB2 LYS A 6 3.631 -8.820 -3.899 1.00 74.13 H new ATOM 0 HB3 LYS A 6 4.390 -10.326 -3.421 1.00 74.13 H new ATOM 0 HG2 LYS A 6 4.022 -7.799 -1.828 1.00 5.42 H new ATOM 0 HG3 LYS A 6 3.618 -9.448 -1.394 1.00 5.42 H new ATOM 0 HD2 LYS A 6 6.302 -9.731 -1.669 1.00 62.21 H new ATOM 0 HD3 LYS A 6 6.250 -8.031 -1.246 1.00 62.21 H new ATOM 0 HE2 LYS A 6 5.317 -8.437 0.869 1.00 65.31 H new ATOM 0 HE3 LYS A 6 4.631 -9.977 0.390 1.00 65.31 H new ATOM 0 HZ1 LYS A 6 6.531 -10.276 1.840 1.00 25.34 H new ATOM 0 HZ2 LYS A 6 6.869 -10.915 0.303 1.00 25.34 H new ATOM 0 HZ3 LYS A 6 7.533 -9.423 0.767 1.00 25.34 H new ATOM 111 N ARG A 7 5.607 -7.906 -6.268 1.00 53.13 N ATOM 112 CA ARG A 7 5.514 -7.969 -7.722 1.00 31.21 C ATOM 113 C ARG A 7 6.886 -8.211 -8.344 1.00 50.12 C ATOM 114 O ARG A 7 7.048 -9.091 -9.189 1.00 31.22 O ATOM 115 CB ARG A 7 4.913 -6.675 -8.273 1.00 1.43 C ATOM 116 CG ARG A 7 4.647 -6.715 -9.769 1.00 31.04 C ATOM 117 CD ARG A 7 5.886 -6.339 -10.565 1.00 63.14 C ATOM 118 NE ARG A 7 5.646 -5.199 -11.446 1.00 60.21 N ATOM 119 CZ ARG A 7 6.599 -4.606 -12.157 1.00 75.11 C ATOM 120 NH1 ARG A 7 7.849 -5.043 -12.092 1.00 34.13 N ATOM 121 NH2 ARG A 7 6.301 -3.574 -12.936 1.00 43.11 N ATOM 0 H ARG A 7 5.608 -6.960 -5.886 1.00 53.13 H new ATOM 0 HA ARG A 7 4.863 -8.803 -7.984 1.00 31.21 H new ATOM 0 HB2 ARG A 7 3.978 -6.468 -7.752 1.00 1.43 H new ATOM 0 HB3 ARG A 7 5.589 -5.849 -8.055 1.00 1.43 H new ATOM 0 HG2 ARG A 7 4.319 -7.714 -10.055 1.00 31.04 H new ATOM 0 HG3 ARG A 7 3.835 -6.031 -10.014 1.00 31.04 H new ATOM 0 HD2 ARG A 7 6.699 -6.102 -9.879 1.00 63.14 H new ATOM 0 HD3 ARG A 7 6.209 -7.194 -11.159 1.00 63.14 H new ATOM 0 HE ARG A 7 4.695 -4.838 -11.519 1.00 60.21 H new ATOM 0 HH11 ARG A 7 8.081 -5.837 -11.495 1.00 34.13 H new ATOM 0 HH12 ARG A 7 8.578 -4.586 -12.639 1.00 34.13 H new ATOM 0 HH21 ARG A 7 5.340 -3.236 -12.989 1.00 43.11 H new ATOM 0 HH22 ARG A 7 7.033 -3.119 -13.482 1.00 43.11 H new ATOM 135 N GLN A 8 7.869 -7.423 -7.921 1.00 22.11 N ATOM 136 CA GLN A 8 9.226 -7.551 -8.438 1.00 25.30 C ATOM 137 C GLN A 8 10.066 -8.458 -7.544 1.00 42.30 C ATOM 138 O GLN A 8 11.113 -8.956 -7.957 1.00 65.32 O ATOM 139 CB GLN A 8 9.884 -6.175 -8.550 1.00 41.23 C ATOM 140 CG GLN A 8 10.951 -6.097 -9.630 1.00 40.43 C ATOM 141 CD GLN A 8 11.041 -4.722 -10.264 1.00 33.14 C ATOM 142 OE1 GLN A 8 11.196 -3.716 -9.571 1.00 45.23 O ATOM 143 NE2 GLN A 8 10.943 -4.672 -11.587 1.00 33.30 N ATOM 0 H GLN A 8 7.751 -6.690 -7.222 1.00 22.11 H new ATOM 0 HA GLN A 8 9.169 -8.000 -9.429 1.00 25.30 H new ATOM 0 HB2 GLN A 8 9.116 -5.430 -8.756 1.00 41.23 H new ATOM 0 HB3 GLN A 8 10.331 -5.916 -7.590 1.00 41.23 H new ATOM 0 HG2 GLN A 8 11.918 -6.358 -9.200 1.00 40.43 H new ATOM 0 HG3 GLN A 8 10.736 -6.836 -10.402 1.00 40.43 H new ATOM 0 HE21 GLN A 8 10.815 -5.531 -12.122 1.00 33.30 H new ATOM 0 HE22 GLN A 8 10.996 -3.774 -12.069 1.00 33.30 H new ATOM 152 N TYR A 9 9.600 -8.667 -6.318 1.00 5.43 N ATOM 153 CA TYR A 9 10.310 -9.511 -5.364 1.00 42.11 C ATOM 154 C TYR A 9 10.023 -10.987 -5.624 1.00 44.42 C ATOM 155 O TYR A 9 10.935 -11.814 -5.646 1.00 74.43 O ATOM 156 CB TYR A 9 9.911 -9.147 -3.933 1.00 41.10 C ATOM 157 CG TYR A 9 10.688 -7.980 -3.366 1.00 31.31 C ATOM 158 CD1 TYR A 9 10.445 -6.683 -3.799 1.00 44.44 C ATOM 159 CD2 TYR A 9 11.665 -8.176 -2.398 1.00 12.55 C ATOM 160 CE1 TYR A 9 11.153 -5.614 -3.285 1.00 2.53 C ATOM 161 CE2 TYR A 9 12.376 -7.112 -1.876 1.00 63.42 C ATOM 162 CZ TYR A 9 12.117 -5.834 -2.323 1.00 41.50 C ATOM 163 OH TYR A 9 12.825 -4.772 -1.807 1.00 73.02 O ATOM 0 H TYR A 9 8.734 -8.264 -5.961 1.00 5.43 H new ATOM 0 HA TYR A 9 11.379 -9.339 -5.491 1.00 42.11 H new ATOM 0 HB2 TYR A 9 8.847 -8.910 -3.910 1.00 41.10 H new ATOM 0 HB3 TYR A 9 10.057 -10.016 -3.292 1.00 41.10 H new ATOM 0 HD1 TYR A 9 9.690 -6.507 -4.550 1.00 44.44 H new ATOM 0 HD2 TYR A 9 11.872 -9.176 -2.048 1.00 12.55 H new ATOM 0 HE1 TYR A 9 10.953 -4.612 -3.634 1.00 2.53 H new ATOM 0 HE2 TYR A 9 13.130 -7.281 -1.122 1.00 63.42 H new ATOM 0 HH TYR A 9 13.464 -5.098 -1.140 1.00 73.02 H new ATOM 173 N LYS A 10 8.750 -11.309 -5.822 1.00 34.14 N ATOM 174 CA LYS A 10 8.339 -12.684 -6.083 1.00 5.34 C ATOM 175 C LYS A 10 8.942 -13.193 -7.388 1.00 42.20 C ATOM 176 O LYS A 10 9.283 -14.370 -7.508 1.00 5.42 O ATOM 177 CB LYS A 10 6.813 -12.780 -6.142 1.00 3.25 C ATOM 178 CG LYS A 10 6.142 -12.643 -4.786 1.00 4.33 C ATOM 179 CD LYS A 10 6.744 -13.596 -3.767 1.00 2.11 C ATOM 180 CE LYS A 10 5.923 -13.635 -2.487 1.00 72.23 C ATOM 181 NZ LYS A 10 6.659 -14.299 -1.376 1.00 72.30 N ATOM 0 H LYS A 10 7.984 -10.636 -5.807 1.00 34.14 H new ATOM 0 HA LYS A 10 8.704 -13.307 -5.267 1.00 5.34 H new ATOM 0 HB2 LYS A 10 6.434 -12.003 -6.806 1.00 3.25 H new ATOM 0 HB3 LYS A 10 6.534 -13.738 -6.581 1.00 3.25 H new ATOM 0 HG2 LYS A 10 6.244 -11.618 -4.431 1.00 4.33 H new ATOM 0 HG3 LYS A 10 5.075 -12.842 -4.885 1.00 4.33 H new ATOM 0 HD2 LYS A 10 6.802 -14.597 -4.194 1.00 2.11 H new ATOM 0 HD3 LYS A 10 7.764 -13.288 -3.537 1.00 2.11 H new ATOM 0 HE2 LYS A 10 5.661 -12.619 -2.193 1.00 72.23 H new ATOM 0 HE3 LYS A 10 4.988 -14.165 -2.671 1.00 72.23 H new ATOM 0 HZ1 LYS A 10 6.066 -14.305 -0.522 1.00 72.30 H new ATOM 0 HZ2 LYS A 10 6.887 -15.277 -1.646 1.00 72.30 H new ATOM 0 HZ3 LYS A 10 7.539 -13.779 -1.183 1.00 72.30 H new ATOM 195 N ASP A 11 9.071 -12.299 -8.363 1.00 25.44 N ATOM 196 CA ASP A 11 9.636 -12.658 -9.659 1.00 12.14 C ATOM 197 C ASP A 11 11.122 -12.978 -9.534 1.00 42.34 C ATOM 198 O ASP A 11 11.617 -13.924 -10.146 1.00 74.12 O ATOM 199 CB ASP A 11 9.428 -11.522 -10.661 1.00 52.23 C ATOM 200 CG ASP A 11 9.010 -12.026 -12.029 1.00 13.34 C ATOM 201 OD1 ASP A 11 9.832 -12.690 -12.694 1.00 23.14 O ATOM 202 OD2 ASP A 11 7.860 -11.756 -12.434 1.00 33.34 O ATOM 0 H ASP A 11 8.792 -11.321 -8.280 1.00 25.44 H new ATOM 0 HA ASP A 11 9.121 -13.548 -10.019 1.00 12.14 H new ATOM 0 HB2 ASP A 11 8.668 -10.840 -10.280 1.00 52.23 H new ATOM 0 HB3 ASP A 11 10.351 -10.950 -10.754 1.00 52.23 H new ATOM 207 N MET A 12 11.829 -12.181 -8.739 1.00 62.14 N ATOM 208 CA MET A 12 13.259 -12.380 -8.535 1.00 44.13 C ATOM 209 C MET A 12 13.520 -13.610 -7.672 1.00 35.04 C ATOM 210 O MET A 12 14.473 -14.352 -7.904 1.00 71.52 O ATOM 211 CB MET A 12 13.880 -11.143 -7.882 1.00 73.31 C ATOM 212 CG MET A 12 15.116 -10.631 -8.603 1.00 53.43 C ATOM 213 SD MET A 12 14.908 -8.953 -9.230 1.00 43.30 S ATOM 214 CE MET A 12 14.992 -9.238 -10.996 1.00 64.33 C ATOM 0 H MET A 12 11.435 -11.392 -8.226 1.00 62.14 H new ATOM 0 HA MET A 12 13.721 -12.538 -9.510 1.00 44.13 H new ATOM 0 HB2 MET A 12 13.135 -10.348 -7.847 1.00 73.31 H new ATOM 0 HB3 MET A 12 14.143 -11.380 -6.851 1.00 73.31 H new ATOM 0 HG2 MET A 12 15.967 -10.658 -7.922 1.00 53.43 H new ATOM 0 HG3 MET A 12 15.351 -11.298 -9.432 1.00 53.43 H new ATOM 0 HE1 MET A 12 14.879 -8.291 -11.523 1.00 64.33 H new ATOM 0 HE2 MET A 12 15.956 -9.681 -11.248 1.00 64.33 H new ATOM 0 HE3 MET A 12 14.192 -9.916 -11.294 1.00 64.33 H new ATOM 224 N MET A 13 12.666 -13.819 -6.675 1.00 11.24 N ATOM 225 CA MET A 13 12.804 -14.960 -5.777 1.00 41.02 C ATOM 226 C MET A 13 12.639 -16.272 -6.537 1.00 71.30 C ATOM 227 O MET A 13 13.230 -17.289 -6.174 1.00 70.21 O ATOM 228 CB MET A 13 11.774 -14.877 -4.649 1.00 54.25 C ATOM 229 CG MET A 13 11.887 -16.006 -3.638 1.00 42.20 C ATOM 230 SD MET A 13 10.398 -16.196 -2.639 1.00 42.11 S ATOM 231 CE MET A 13 9.858 -17.827 -3.144 1.00 31.34 C ATOM 0 H MET A 13 11.872 -13.213 -6.469 1.00 11.24 H new ATOM 0 HA MET A 13 13.805 -14.933 -5.347 1.00 41.02 H new ATOM 0 HB2 MET A 13 11.890 -13.924 -4.132 1.00 54.25 H new ATOM 0 HB3 MET A 13 10.773 -14.886 -5.081 1.00 54.25 H new ATOM 0 HG2 MET A 13 12.089 -16.940 -4.163 1.00 42.20 H new ATOM 0 HG3 MET A 13 12.738 -15.818 -2.983 1.00 42.20 H new ATOM 0 HE1 MET A 13 8.944 -18.089 -2.611 1.00 31.34 H new ATOM 0 HE2 MET A 13 9.666 -17.831 -4.217 1.00 31.34 H new ATOM 0 HE3 MET A 13 10.635 -18.556 -2.912 1.00 31.34 H new