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+ 166:sc= -0.307 (180deg=-0.603) 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=-0.025) 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 1.734 0.309 0.016 1.00 43.33 N ATOM 2 CA LYS A 1 2.395 0.226 -1.281 1.00 61.04 C ATOM 3 C LYS A 1 3.265 -1.024 -1.370 1.00 1.15 C ATOM 4 O LYS A 1 3.994 -1.218 -2.343 1.00 41.22 O ATOM 5 CB LYS A 1 3.249 1.473 -1.523 1.00 21.33 C ATOM 6 CG LYS A 1 4.262 1.739 -0.422 1.00 73.23 C ATOM 7 CD LYS A 1 4.000 3.067 0.267 1.00 11.40 C ATOM 8 CE LYS A 1 4.187 4.237 -0.687 1.00 63.13 C ATOM 9 NZ LYS A 1 4.518 5.496 0.036 1.00 24.42 N ATOM 0 H1 LYS A 1 1.345 1.265 0.147 1.00 43.33 H new ATOM 0 H2 LYS A 1 0.963 -0.388 0.058 1.00 43.33 H new ATOM 0 H3 LYS A 1 2.422 0.109 0.770 1.00 43.33 H new ATOM 0 HA LYS A 1 1.624 0.166 -2.050 1.00 61.04 H new ATOM 0 HB2 LYS A 1 3.775 1.364 -2.471 1.00 21.33 H new ATOM 0 HB3 LYS A 1 2.594 2.339 -1.620 1.00 21.33 H new ATOM 0 HG2 LYS A 1 4.224 0.934 0.311 1.00 73.23 H new ATOM 0 HG3 LYS A 1 5.267 1.739 -0.843 1.00 73.23 H new ATOM 0 HD2 LYS A 1 2.985 3.078 0.663 1.00 11.40 H new ATOM 0 HD3 LYS A 1 4.675 3.177 1.116 1.00 11.40 H new ATOM 0 HE2 LYS A 1 4.983 4.005 -1.395 1.00 63.13 H new ATOM 0 HE3 LYS A 1 3.276 4.381 -1.268 1.00 63.13 H new ATOM 0 HZ1 LYS A 1 4.637 6.269 -0.650 1.00 24.42 H new ATOM 0 HZ2 LYS A 1 3.747 5.732 0.693 1.00 24.42 H new ATOM 0 HZ3 LYS A 1 5.401 5.368 0.570 1.00 24.42 H new ATOM 23 N LEU A 2 3.183 -1.869 -0.348 1.00 71.43 N ATOM 24 CA LEU A 2 3.962 -3.102 -0.311 1.00 71.31 C ATOM 25 C LEU A 2 3.649 -3.981 -1.518 1.00 50.43 C ATOM 26 O LEU A 2 4.444 -4.839 -1.897 1.00 23.52 O ATOM 27 CB LEU A 2 3.676 -3.870 0.981 1.00 64.45 C ATOM 28 CG LEU A 2 4.848 -4.662 1.564 1.00 52.42 C ATOM 29 CD1 LEU A 2 5.185 -5.849 0.675 1.00 45.50 C ATOM 30 CD2 LEU A 2 6.063 -3.763 1.741 1.00 51.22 C ATOM 0 H LEU A 2 2.585 -1.723 0.466 1.00 71.43 H new ATOM 0 HA LEU A 2 5.019 -2.836 -0.343 1.00 71.31 H new ATOM 0 HB2 LEU A 2 3.333 -3.160 1.734 1.00 64.45 H new ATOM 0 HB3 LEU A 2 2.853 -4.560 0.795 1.00 64.45 H new ATOM 0 HG LEU A 2 4.555 -5.040 2.543 1.00 52.42 H new ATOM 0 HD11 LEU A 2 6.021 -6.400 1.106 1.00 45.50 H new ATOM 0 HD12 LEU A 2 4.318 -6.505 0.600 1.00 45.50 H new ATOM 0 HD13 LEU A 2 5.458 -5.494 -0.319 1.00 45.50 H new ATOM 0 HD21 LEU A 2 6.887 -4.343 2.157 1.00 51.22 H new ATOM 0 HD22 LEU A 2 6.358 -3.355 0.774 1.00 51.22 H new ATOM 0 HD23 LEU A 2 5.816 -2.946 2.419 1.00 51.22 H new ATOM 42 N GLY A 3 2.485 -3.757 -2.121 1.00 33.45 N ATOM 43 CA GLY A 3 2.088 -4.535 -3.280 1.00 1.10 C ATOM 44 C GLY A 3 3.050 -4.376 -4.441 1.00 31.52 C ATOM 45 O GLY A 3 3.036 -5.171 -5.381 1.00 31.30 O ATOM 0 H GLY A 3 1.810 -3.051 -1.827 1.00 33.45 H new ATOM 0 HA2 GLY A 3 2.027 -5.588 -3.004 1.00 1.10 H new ATOM 0 HA3 GLY A 3 1.090 -4.230 -3.594 1.00 1.10 H new ATOM 49 N PHE A 4 3.887 -3.346 -4.377 1.00 61.42 N ATOM 50 CA PHE A 4 4.859 -3.084 -5.433 1.00 35.52 C ATOM 51 C PHE A 4 6.104 -3.948 -5.252 1.00 51.42 C ATOM 52 O PHE A 4 6.739 -4.352 -6.226 1.00 44.32 O ATOM 53 CB PHE A 4 5.247 -1.605 -5.442 1.00 11.51 C ATOM 54 CG PHE A 4 6.721 -1.373 -5.611 1.00 42.32 C ATOM 55 CD1 PHE A 4 7.339 -1.616 -6.827 1.00 70.13 C ATOM 56 CD2 PHE A 4 7.489 -0.911 -4.554 1.00 42.15 C ATOM 57 CE1 PHE A 4 8.696 -1.404 -6.985 1.00 75.34 C ATOM 58 CE2 PHE A 4 8.846 -0.697 -4.707 1.00 3.12 C ATOM 59 CZ PHE A 4 9.450 -0.943 -5.924 1.00 51.03 C ATOM 0 H PHE A 4 3.912 -2.679 -3.606 1.00 61.42 H new ATOM 0 HA PHE A 4 4.399 -3.337 -6.388 1.00 35.52 H new ATOM 0 HB2 PHE A 4 4.713 -1.103 -6.249 1.00 11.51 H new ATOM 0 HB3 PHE A 4 4.920 -1.146 -4.509 1.00 11.51 H new ATOM 0 HD1 PHE A 4 6.754 -1.975 -7.661 1.00 70.13 H new ATOM 0 HD2 PHE A 4 7.022 -0.716 -3.600 1.00 42.15 H new ATOM 0 HE1 PHE A 4 9.166 -1.599 -7.938 1.00 75.34 H new ATOM 0 HE2 PHE A 4 9.433 -0.338 -3.875 1.00 3.12 H new ATOM 0 HZ PHE A 4 10.510 -0.775 -6.046 1.00 51.03 H new ATOM 69 N PHE A 5 6.447 -4.226 -3.999 1.00 10.32 N ATOM 70 CA PHE A 5 7.617 -5.039 -3.689 1.00 71.31 C ATOM 71 C PHE A 5 7.411 -6.482 -4.141 1.00 31.35 C ATOM 72 O PHE A 5 8.219 -7.032 -4.889 1.00 74.34 O ATOM 73 CB PHE A 5 7.909 -5.000 -2.188 1.00 0.53 C ATOM 74 CG PHE A 5 8.221 -3.623 -1.674 1.00 62.10 C ATOM 75 CD1 PHE A 5 7.220 -2.675 -1.542 1.00 13.11 C ATOM 76 CD2 PHE A 5 9.516 -3.277 -1.324 1.00 25.32 C ATOM 77 CE1 PHE A 5 7.503 -1.407 -1.069 1.00 65.41 C ATOM 78 CE2 PHE A 5 9.806 -2.012 -0.850 1.00 42.41 C ATOM 79 CZ PHE A 5 8.799 -1.075 -0.724 1.00 33.22 C ATOM 0 H PHE A 5 5.931 -3.900 -3.181 1.00 10.32 H new ATOM 0 HA PHE A 5 8.469 -4.625 -4.228 1.00 71.31 H new ATOM 0 HB2 PHE A 5 7.048 -5.394 -1.648 1.00 0.53 H new ATOM 0 HB3 PHE A 5 8.750 -5.659 -1.972 1.00 0.53 H new ATOM 0 HD1 PHE A 5 6.206 -2.929 -1.812 1.00 13.11 H new ATOM 0 HD2 PHE A 5 10.308 -4.005 -1.423 1.00 25.32 H new ATOM 0 HE1 PHE A 5 6.713 -0.678 -0.969 1.00 65.41 H new ATOM 0 HE2 PHE A 5 10.819 -1.756 -0.578 1.00 42.41 H new ATOM 0 HZ PHE A 5 9.024 -0.085 -0.357 1.00 33.22 H new ATOM 89 N LYS A 6 6.324 -7.091 -3.679 1.00 15.31 N ATOM 90 CA LYS A 6 6.009 -8.469 -4.034 1.00 74.31 C ATOM 91 C LYS A 6 5.934 -8.637 -5.548 1.00 74.53 C ATOM 92 O LYS A 6 5.938 -9.758 -6.059 1.00 11.23 O ATOM 93 CB LYS A 6 4.683 -8.892 -3.397 1.00 53.41 C ATOM 94 CG LYS A 6 4.570 -8.526 -1.927 1.00 43.33 C ATOM 95 CD LYS A 6 5.893 -8.713 -1.203 1.00 40.12 C ATOM 96 CE LYS A 6 5.683 -9.015 0.273 1.00 73.15 C ATOM 97 NZ LYS A 6 5.505 -10.473 0.520 1.00 15.43 N ATOM 0 H LYS A 6 5.646 -6.651 -3.057 1.00 15.31 H new ATOM 0 HA LYS A 6 6.807 -9.107 -3.654 1.00 74.31 H new ATOM 0 HB2 LYS A 6 3.862 -8.426 -3.943 1.00 53.41 H new ATOM 0 HB3 LYS A 6 4.566 -9.970 -3.504 1.00 53.41 H new ATOM 0 HG2 LYS A 6 4.246 -7.490 -1.833 1.00 43.33 H new ATOM 0 HG3 LYS A 6 3.805 -9.143 -1.455 1.00 43.33 H new ATOM 0 HD2 LYS A 6 6.451 -9.527 -1.666 1.00 40.12 H new ATOM 0 HD3 LYS A 6 6.497 -7.812 -1.309 1.00 40.12 H new ATOM 0 HE2 LYS A 6 6.538 -8.652 0.843 1.00 73.15 H new ATOM 0 HE3 LYS A 6 4.807 -8.476 0.633 1.00 73.15 H new ATOM 0 HZ1 LYS A 6 5.365 -10.638 1.537 1.00 15.43 H new ATOM 0 HZ2 LYS A 6 4.674 -10.815 -0.004 1.00 15.43 H new ATOM 0 HZ3 LYS A 6 6.352 -10.985 0.200 1.00 15.43 H new ATOM 111 N ARG A 7 5.866 -7.518 -6.261 1.00 4.31 N ATOM 112 CA ARG A 7 5.791 -7.542 -7.717 1.00 11.13 C ATOM 113 C ARG A 7 7.163 -7.812 -8.328 1.00 33.22 C ATOM 114 O ARG A 7 7.310 -8.686 -9.181 1.00 65.42 O ATOM 115 CB ARG A 7 5.239 -6.215 -8.242 1.00 61.31 C ATOM 116 CG ARG A 7 3.738 -6.233 -8.483 1.00 4.53 C ATOM 117 CD ARG A 7 3.344 -7.325 -9.464 1.00 30.43 C ATOM 118 NE ARG A 7 2.665 -6.787 -10.639 1.00 52.21 N ATOM 119 CZ ARG A 7 2.174 -7.543 -11.615 1.00 1.30 C ATOM 120 NH1 ARG A 7 2.286 -8.862 -11.556 1.00 63.51 N ATOM 121 NH2 ARG A 7 1.569 -6.978 -12.652 1.00 61.55 N ATOM 0 H ARG A 7 5.861 -6.583 -5.854 1.00 4.31 H new ATOM 0 HA ARG A 7 5.118 -8.349 -8.008 1.00 11.13 H new ATOM 0 HB2 ARG A 7 5.475 -5.425 -7.528 1.00 61.31 H new ATOM 0 HB3 ARG A 7 5.745 -5.964 -9.174 1.00 61.31 H new ATOM 0 HG2 ARG A 7 3.219 -6.387 -7.537 1.00 4.53 H new ATOM 0 HG3 ARG A 7 3.419 -5.264 -8.868 1.00 4.53 H new ATOM 0 HD2 ARG A 7 4.235 -7.869 -9.778 1.00 30.43 H new ATOM 0 HD3 ARG A 7 2.692 -8.042 -8.965 1.00 30.43 H new ATOM 0 HE ARG A 7 2.562 -5.775 -10.715 1.00 52.21 H new ATOM 0 HH11 ARG A 7 2.750 -9.299 -10.760 1.00 63.51 H new ATOM 0 HH12 ARG A 7 1.908 -9.440 -12.307 1.00 63.51 H new ATOM 0 HH21 ARG A 7 1.481 -5.963 -12.700 1.00 61.55 H new ATOM 0 HH22 ARG A 7 1.192 -7.559 -13.401 1.00 61.55 H new ATOM 135 N GLN A 8 8.162 -7.056 -7.885 1.00 14.51 N ATOM 136 CA GLN A 8 9.520 -7.213 -8.390 1.00 25.25 C ATOM 137 C GLN A 8 10.315 -8.182 -7.520 1.00 2.32 C ATOM 138 O GLN A 8 11.321 -8.742 -7.957 1.00 11.24 O ATOM 139 CB GLN A 8 10.228 -5.858 -8.442 1.00 0.01 C ATOM 140 CG GLN A 8 11.199 -5.723 -9.604 1.00 32.10 C ATOM 141 CD GLN A 8 10.784 -4.648 -10.589 1.00 71.22 C ATOM 142 OE1 GLN A 8 9.657 -4.646 -11.085 1.00 12.21 O ATOM 143 NE2 GLN A 8 11.695 -3.726 -10.879 1.00 30.54 N ATOM 0 H GLN A 8 8.056 -6.329 -7.178 1.00 14.51 H new ATOM 0 HA GLN A 8 9.461 -7.622 -9.398 1.00 25.25 H new ATOM 0 HB2 GLN A 8 9.479 -5.069 -8.511 1.00 0.01 H new ATOM 0 HB3 GLN A 8 10.768 -5.704 -7.508 1.00 0.01 H new ATOM 0 HG2 GLN A 8 12.192 -5.493 -9.218 1.00 32.10 H new ATOM 0 HG3 GLN A 8 11.273 -6.678 -10.124 1.00 32.10 H new ATOM 0 HE21 GLN A 8 12.617 -3.766 -10.445 1.00 30.54 H new ATOM 0 HE22 GLN A 8 11.473 -2.978 -11.536 1.00 30.54 H new ATOM 152 N TYR A 9 9.858 -8.374 -6.288 1.00 11.04 N ATOM 153 CA TYR A 9 10.528 -9.273 -5.355 1.00 51.13 C ATOM 154 C TYR A 9 10.169 -10.727 -5.647 1.00 13.32 C ATOM 155 O TYR A 9 11.036 -11.600 -5.674 1.00 41.02 O ATOM 156 CB TYR A 9 10.151 -8.922 -3.915 1.00 53.52 C ATOM 157 CG TYR A 9 10.961 -7.783 -3.338 1.00 12.04 C ATOM 158 CD1 TYR A 9 10.743 -6.473 -3.746 1.00 45.23 C ATOM 159 CD2 TYR A 9 11.944 -8.017 -2.384 1.00 71.23 C ATOM 160 CE1 TYR A 9 11.482 -5.429 -3.222 1.00 34.30 C ATOM 161 CE2 TYR A 9 12.686 -6.980 -1.853 1.00 53.25 C ATOM 162 CZ TYR A 9 12.451 -5.688 -2.276 1.00 1.24 C ATOM 163 OH TYR A 9 13.189 -4.652 -1.750 1.00 50.23 O ATOM 0 H TYR A 9 9.026 -7.919 -5.912 1.00 11.04 H new ATOM 0 HA TYR A 9 11.604 -9.151 -5.481 1.00 51.13 H new ATOM 0 HB2 TYR A 9 9.094 -8.660 -3.879 1.00 53.52 H new ATOM 0 HB3 TYR A 9 10.282 -9.804 -3.288 1.00 53.52 H new ATOM 0 HD1 TYR A 9 9.983 -6.267 -4.485 1.00 45.23 H new ATOM 0 HD2 TYR A 9 12.131 -9.028 -2.052 1.00 71.23 H new ATOM 0 HE1 TYR A 9 11.301 -4.417 -3.552 1.00 34.30 H new ATOM 0 HE2 TYR A 9 13.445 -7.179 -1.111 1.00 53.25 H new ATOM 0 HH TYR A 9 13.828 -5.005 -1.096 1.00 50.23 H new ATOM 173 N LYS A 10 8.882 -10.979 -5.865 1.00 25.01 N ATOM 174 CA LYS A 10 8.405 -12.326 -6.157 1.00 2.53 C ATOM 175 C LYS A 10 8.999 -12.842 -7.463 1.00 61.03 C ATOM 176 O LYS A 10 9.276 -14.034 -7.602 1.00 54.32 O ATOM 177 CB LYS A 10 6.877 -12.341 -6.238 1.00 1.25 C ATOM 178 CG LYS A 10 6.294 -13.725 -6.461 1.00 34.32 C ATOM 179 CD LYS A 10 6.818 -14.722 -5.441 1.00 73.40 C ATOM 180 CE LYS A 10 6.209 -16.101 -5.646 1.00 33.14 C ATOM 181 NZ LYS A 10 6.908 -16.863 -6.717 1.00 3.10 N ATOM 0 H LYS A 10 8.151 -10.268 -5.845 1.00 25.01 H new ATOM 0 HA LYS A 10 8.726 -12.982 -5.348 1.00 2.53 H new ATOM 0 HB2 LYS A 10 6.468 -11.928 -5.316 1.00 1.25 H new ATOM 0 HB3 LYS A 10 6.558 -11.686 -7.049 1.00 1.25 H new ATOM 0 HG2 LYS A 10 5.207 -13.677 -6.399 1.00 34.32 H new ATOM 0 HG3 LYS A 10 6.541 -14.067 -7.466 1.00 34.32 H new ATOM 0 HD2 LYS A 10 7.903 -14.787 -5.519 1.00 73.40 H new ATOM 0 HD3 LYS A 10 6.591 -14.369 -4.435 1.00 73.40 H new ATOM 0 HE2 LYS A 10 6.256 -16.661 -4.712 1.00 33.14 H new ATOM 0 HE3 LYS A 10 5.155 -15.998 -5.903 1.00 33.14 H new ATOM 0 HZ1 LYS A 10 6.463 -17.797 -6.826 1.00 3.10 H new ATOM 0 HZ2 LYS A 10 6.841 -16.341 -7.614 1.00 3.10 H new ATOM 0 HZ3 LYS A 10 7.909 -16.984 -6.460 1.00 3.10 H new ATOM 195 N ASP A 11 9.194 -11.938 -8.417 1.00 72.33 N ATOM 196 CA ASP A 11 9.758 -12.303 -9.712 1.00 13.41 C ATOM 197 C ASP A 11 11.225 -12.696 -9.574 1.00 42.43 C ATOM 198 O ASP A 11 11.681 -13.657 -10.192 1.00 72.34 O ATOM 199 CB ASP A 11 9.618 -11.142 -10.698 1.00 10.42 C ATOM 200 CG ASP A 11 9.195 -11.602 -12.079 1.00 25.51 C ATOM 201 OD1 ASP A 11 9.817 -12.550 -12.605 1.00 2.33 O ATOM 202 OD2 ASP A 11 8.243 -11.017 -12.634 1.00 14.33 O ATOM 0 H ASP A 11 8.970 -10.948 -8.318 1.00 72.33 H new ATOM 0 HA ASP A 11 9.205 -13.162 -10.093 1.00 13.41 H new ATOM 0 HB2 ASP A 11 8.886 -10.431 -10.315 1.00 10.42 H new ATOM 0 HB3 ASP A 11 10.569 -10.614 -10.770 1.00 10.42 H new ATOM 207 N MET A 12 11.960 -11.944 -8.761 1.00 30.11 N ATOM 208 CA MET A 12 13.376 -12.215 -8.542 1.00 43.45 C ATOM 209 C MET A 12 13.566 -13.469 -7.696 1.00 70.31 C ATOM 210 O MET A 12 14.482 -14.256 -7.933 1.00 21.10 O ATOM 211 CB MET A 12 14.046 -11.020 -7.861 1.00 45.24 C ATOM 212 CG MET A 12 15.298 -10.537 -8.576 1.00 2.52 C ATOM 213 SD MET A 12 15.132 -8.856 -9.208 1.00 21.11 S ATOM 214 CE MET A 12 14.461 -9.172 -10.838 1.00 34.30 C ATOM 0 H MET A 12 11.599 -11.143 -8.243 1.00 30.11 H new ATOM 0 HA MET A 12 13.843 -12.380 -9.513 1.00 43.45 H new ATOM 0 HB2 MET A 12 13.332 -10.199 -7.801 1.00 45.24 H new ATOM 0 HB3 MET A 12 14.304 -11.293 -6.838 1.00 45.24 H new ATOM 0 HG2 MET A 12 16.144 -10.581 -7.890 1.00 2.52 H new ATOM 0 HG3 MET A 12 15.523 -11.211 -9.402 1.00 2.52 H new ATOM 0 HE1 MET A 12 14.302 -8.226 -11.356 1.00 34.30 H new ATOM 0 HE2 MET A 12 15.161 -9.784 -11.407 1.00 34.30 H new ATOM 0 HE3 MET A 12 13.511 -9.698 -10.745 1.00 34.30 H new ATOM 224 N MET A 13 12.695 -13.649 -6.709 1.00 35.21 N ATOM 225 CA MET A 13 12.767 -14.809 -5.828 1.00 74.43 C ATOM 226 C MET A 13 12.542 -16.100 -6.610 1.00 13.11 C ATOM 227 O MET A 13 13.065 -17.154 -6.249 1.00 62.14 O ATOM 228 CB MET A 13 11.732 -14.691 -4.708 1.00 32.12 C ATOM 229 CG MET A 13 11.778 -15.840 -3.714 1.00 22.22 C ATOM 230 SD MET A 13 10.279 -15.960 -2.720 1.00 13.22 S ATOM 231 CE MET A 13 10.133 -17.736 -2.539 1.00 3.24 C ATOM 0 H MET A 13 11.931 -13.007 -6.499 1.00 35.21 H new ATOM 0 HA MET A 13 13.764 -14.839 -5.389 1.00 74.43 H new ATOM 0 HB2 MET A 13 11.891 -13.754 -4.175 1.00 32.12 H new ATOM 0 HB3 MET A 13 10.736 -14.642 -5.148 1.00 32.12 H new ATOM 0 HG2 MET A 13 11.928 -16.776 -4.253 1.00 22.22 H new ATOM 0 HG3 MET A 13 12.637 -15.711 -3.055 1.00 22.22 H new ATOM 0 HE1 MET A 13 9.249 -17.970 -1.945 1.00 3.24 H new ATOM 0 HE2 MET A 13 10.041 -18.196 -3.523 1.00 3.24 H new ATOM 0 HE3 MET A 13 11.020 -18.125 -2.038 1.00 3.24 H new