USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 128 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+ 144:sc= -0.112 (180deg=-0.742) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 152:sc= -0.103 (180deg=-0.636) 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 3.184 -1.068 -1.207 1.00 21.25 C ATOM 4 O LYS A 1 4.093 -1.013 -0.378 1.00 64.43 O ATOM 5 CB LYS A 1 2.720 1.375 -1.480 1.00 30.51 C ATOM 6 CG LYS A 1 2.018 2.183 -2.557 1.00 14.44 C ATOM 7 CD LYS A 1 0.629 2.614 -2.114 1.00 3.20 C ATOM 8 CE LYS A 1 0.670 3.932 -1.355 1.00 61.04 C ATOM 9 NZ LYS A 1 0.538 5.101 -2.268 1.00 1.52 N ATOM 0 H1 LYS A 1 1.066 0.976 0.244 1.00 13.00 H new ATOM 0 H2 LYS A 1 0.468 -0.570 -0.122 1.00 13.00 H new ATOM 0 H3 LYS A 1 1.907 -0.404 0.764 1.00 13.00 H new ATOM 0 HA LYS A 1 1.411 -0.232 -2.059 1.00 3.51 H new ATOM 0 HB2 LYS A 1 2.705 1.938 -0.547 1.00 30.51 H new ATOM 0 HB3 LYS A 1 3.766 1.246 -1.758 1.00 30.51 H new ATOM 0 HG2 LYS A 1 2.613 3.063 -2.799 1.00 14.44 H new ATOM 0 HG3 LYS A 1 1.943 1.589 -3.468 1.00 14.44 H new ATOM 0 HD2 LYS A 1 -0.017 2.715 -2.986 1.00 3.20 H new ATOM 0 HD3 LYS A 1 0.192 1.842 -1.481 1.00 3.20 H new ATOM 0 HE2 LYS A 1 -0.134 3.953 -0.619 1.00 61.04 H new ATOM 0 HE3 LYS A 1 1.608 4.005 -0.804 1.00 61.04 H new ATOM 0 HZ1 LYS A 1 0.570 5.980 -1.713 1.00 1.52 H new ATOM 0 HZ2 LYS A 1 1.319 5.096 -2.954 1.00 1.52 H new ATOM 0 HZ3 LYS A 1 -0.368 5.045 -2.775 1.00 1.52 H new ATOM 23 N ARG A 2 3.087 -2.036 -2.112 1.00 31.43 N ATOM 24 CA ARG A 2 4.065 -3.115 -2.185 1.00 31.25 C ATOM 25 C ARG A 2 5.234 -2.730 -3.087 1.00 15.43 C ATOM 26 O ARG A 2 5.063 -2.535 -4.291 1.00 20.33 O ATOM 27 CB ARG A 2 3.407 -4.395 -2.704 1.00 14.24 C ATOM 28 CG ARG A 2 2.772 -5.239 -1.611 1.00 74.40 C ATOM 29 CD ARG A 2 3.818 -6.023 -0.834 1.00 12.23 C ATOM 30 NE ARG A 2 4.350 -5.258 0.291 1.00 63.21 N ATOM 31 CZ ARG A 2 3.686 -5.057 1.423 1.00 33.44 C ATOM 32 NH1 ARG A 2 2.470 -5.562 1.581 1.00 71.40 N ATOM 33 NH2 ARG A 2 4.237 -4.351 2.401 1.00 4.55 N ATOM 0 H ARG A 2 2.341 -2.095 -2.805 1.00 31.43 H new ATOM 0 HA ARG A 2 4.447 -3.293 -1.180 1.00 31.25 H new ATOM 0 HB2 ARG A 2 2.644 -4.130 -3.436 1.00 14.24 H new ATOM 0 HB3 ARG A 2 4.155 -4.993 -3.225 1.00 14.24 H new ATOM 0 HG2 ARG A 2 2.217 -4.595 -0.929 1.00 74.40 H new ATOM 0 HG3 ARG A 2 2.053 -5.929 -2.054 1.00 74.40 H new ATOM 0 HD2 ARG A 2 3.378 -6.950 -0.466 1.00 12.23 H new ATOM 0 HD3 ARG A 2 4.633 -6.301 -1.502 1.00 12.23 H new ATOM 0 HE ARG A 2 5.283 -4.856 0.202 1.00 63.21 H new ATOM 0 HH11 ARG A 2 2.043 -6.106 0.832 1.00 71.40 H new ATOM 0 HH12 ARG A 2 1.962 -5.406 2.452 1.00 71.40 H new ATOM 0 HH21 ARG A 2 5.172 -3.961 2.284 1.00 4.55 H new ATOM 0 HH22 ARG A 2 3.725 -4.198 3.270 1.00 4.55 H new ATOM 47 N ILE A 3 6.419 -2.620 -2.496 1.00 71.34 N ATOM 48 CA ILE A 3 7.615 -2.259 -3.247 1.00 10.41 C ATOM 49 C ILE A 3 8.428 -3.495 -3.615 1.00 72.20 C ATOM 50 O ILE A 3 9.437 -3.403 -4.314 1.00 51.31 O ATOM 51 CB ILE A 3 8.508 -1.290 -2.450 1.00 1.41 C ATOM 52 CG1 ILE A 3 8.465 -1.631 -0.959 1.00 65.41 C ATOM 53 CG2 ILE A 3 8.068 0.148 -2.682 1.00 4.31 C ATOM 54 CD1 ILE A 3 8.865 -3.058 -0.655 1.00 32.43 C ATOM 0 H ILE A 3 6.576 -2.776 -1.500 1.00 71.34 H new ATOM 0 HA ILE A 3 7.278 -1.765 -4.158 1.00 10.41 H new ATOM 0 HB ILE A 3 9.535 -1.396 -2.799 1.00 1.41 H new ATOM 0 HG12 ILE A 3 9.127 -0.954 -0.420 1.00 65.41 H new ATOM 0 HG13 ILE A 3 7.457 -1.457 -0.583 1.00 65.41 H new ATOM 0 HG21 ILE A 3 8.709 0.821 -2.112 1.00 4.31 H new ATOM 0 HG22 ILE A 3 8.145 0.385 -3.743 1.00 4.31 H new ATOM 0 HG23 ILE A 3 7.035 0.269 -2.357 1.00 4.31 H new ATOM 0 HD11 ILE A 3 8.812 -3.230 0.420 1.00 32.43 H new ATOM 0 HD12 ILE A 3 8.188 -3.742 -1.166 1.00 32.43 H new ATOM 0 HD13 ILE A 3 9.884 -3.232 -1.000 1.00 32.43 H new ATOM 66 N VAL A 4 7.980 -4.654 -3.141 1.00 42.40 N ATOM 67 CA VAL A 4 8.664 -5.910 -3.423 1.00 30.25 C ATOM 68 C VAL A 4 8.796 -6.140 -4.924 1.00 2.41 C ATOM 69 O VAL A 4 9.750 -6.767 -5.384 1.00 33.35 O ATOM 70 CB VAL A 4 7.922 -7.106 -2.795 1.00 44.51 C ATOM 71 CG1 VAL A 4 7.745 -6.898 -1.299 1.00 22.44 C ATOM 72 CG2 VAL A 4 6.578 -7.315 -3.476 1.00 10.45 C ATOM 0 H VAL A 4 7.147 -4.748 -2.560 1.00 42.40 H new ATOM 0 HA VAL A 4 9.658 -5.835 -2.982 1.00 30.25 H new ATOM 0 HB VAL A 4 8.522 -8.004 -2.944 1.00 44.51 H new ATOM 0 HG11 VAL A 4 7.219 -7.752 -0.873 1.00 22.44 H new ATOM 0 HG12 VAL A 4 8.723 -6.801 -0.827 1.00 22.44 H new ATOM 0 HG13 VAL A 4 7.166 -5.991 -1.124 1.00 22.44 H new ATOM 0 HG21 VAL A 4 6.067 -8.163 -3.020 1.00 10.45 H new ATOM 0 HG22 VAL A 4 5.968 -6.419 -3.360 1.00 10.45 H new ATOM 0 HG23 VAL A 4 6.734 -7.512 -4.537 1.00 10.45 H new ATOM 82 N GLN A 5 7.833 -5.626 -5.682 1.00 62.15 N ATOM 83 CA GLN A 5 7.842 -5.776 -7.133 1.00 5.51 C ATOM 84 C GLN A 5 9.028 -5.040 -7.748 1.00 41.53 C ATOM 85 O GLN A 5 9.497 -5.393 -8.831 1.00 14.05 O ATOM 86 CB GLN A 5 6.536 -5.250 -7.729 1.00 75.12 C ATOM 87 CG GLN A 5 6.331 -3.758 -7.526 1.00 13.41 C ATOM 88 CD GLN A 5 5.099 -3.235 -8.239 1.00 43.02 C ATOM 89 OE1 GLN A 5 5.197 -2.622 -9.303 1.00 1.03 O ATOM 90 NE2 GLN A 5 3.931 -3.475 -7.656 1.00 74.35 N ATOM 0 H GLN A 5 7.037 -5.103 -5.316 1.00 62.15 H new ATOM 0 HA GLN A 5 7.937 -6.837 -7.363 1.00 5.51 H new ATOM 0 HB2 GLN A 5 6.520 -5.468 -8.797 1.00 75.12 H new ATOM 0 HB3 GLN A 5 5.700 -5.787 -7.281 1.00 75.12 H new ATOM 0 HG2 GLN A 5 6.245 -3.549 -6.460 1.00 13.41 H new ATOM 0 HG3 GLN A 5 7.209 -3.222 -7.886 1.00 13.41 H new ATOM 0 HE21 GLN A 5 3.897 -3.987 -6.774 1.00 74.35 H new ATOM 0 HE22 GLN A 5 3.068 -3.148 -8.090 1.00 74.35 H new ATOM 99 N ARG A 6 9.508 -4.015 -7.052 1.00 2.52 N ATOM 100 CA ARG A 6 10.638 -3.228 -7.531 1.00 2.31 C ATOM 101 C ARG A 6 11.943 -4.004 -7.381 1.00 45.22 C ATOM 102 O ARG A 6 12.826 -3.923 -8.236 1.00 23.22 O ATOM 103 CB ARG A 6 10.728 -1.906 -6.766 1.00 34.01 C ATOM 104 CG ARG A 6 9.516 -1.009 -6.957 1.00 11.50 C ATOM 105 CD ARG A 6 9.430 -0.485 -8.382 1.00 52.20 C ATOM 106 NE ARG A 6 8.354 0.490 -8.543 1.00 21.21 N ATOM 107 CZ ARG A 6 8.144 1.175 -9.662 1.00 23.25 C ATOM 108 NH1 ARG A 6 8.932 0.992 -10.712 1.00 40.23 N ATOM 109 NH2 ARG A 6 7.144 2.044 -9.731 1.00 3.21 N ATOM 0 H ARG A 6 9.132 -3.710 -6.154 1.00 2.52 H new ATOM 0 HA ARG A 6 10.479 -3.018 -8.589 1.00 2.31 H new ATOM 0 HB2 ARG A 6 10.849 -2.118 -5.704 1.00 34.01 H new ATOM 0 HB3 ARG A 6 11.621 -1.370 -7.088 1.00 34.01 H new ATOM 0 HG2 ARG A 6 8.609 -1.565 -6.717 1.00 11.50 H new ATOM 0 HG3 ARG A 6 9.569 -0.171 -6.262 1.00 11.50 H new ATOM 0 HD2 ARG A 6 10.379 -0.026 -8.657 1.00 52.20 H new ATOM 0 HD3 ARG A 6 9.269 -1.319 -9.066 1.00 52.20 H new ATOM 0 HE ARG A 6 7.730 0.654 -7.753 1.00 21.21 H new ATOM 0 HH11 ARG A 6 9.701 0.324 -10.662 1.00 40.23 H new ATOM 0 HH12 ARG A 6 8.769 1.519 -11.570 1.00 40.23 H new ATOM 0 HH21 ARG A 6 6.536 2.187 -8.925 1.00 3.21 H new ATOM 0 HH22 ARG A 6 6.983 2.570 -10.590 1.00 3.21 H new ATOM 123 N ILE A 7 12.058 -4.754 -6.290 1.00 50.24 N ATOM 124 CA ILE A 7 13.255 -5.544 -6.030 1.00 34.24 C ATOM 125 C ILE A 7 13.248 -6.835 -6.841 1.00 23.30 C ATOM 126 O ILE A 7 14.183 -7.115 -7.592 1.00 1.50 O ATOM 127 CB ILE A 7 13.385 -5.891 -4.535 1.00 23.22 C ATOM 128 CG1 ILE A 7 13.432 -4.613 -3.694 1.00 65.44 C ATOM 129 CG2 ILE A 7 14.627 -6.736 -4.294 1.00 23.22 C ATOM 130 CD1 ILE A 7 12.066 -4.095 -3.305 1.00 73.41 C ATOM 0 H ILE A 7 11.337 -4.831 -5.572 1.00 50.24 H new ATOM 0 HA ILE A 7 14.108 -4.934 -6.329 1.00 34.24 H new ATOM 0 HB ILE A 7 12.511 -6.469 -4.234 1.00 23.22 H new ATOM 0 HG12 ILE A 7 14.010 -4.804 -2.790 1.00 65.44 H new ATOM 0 HG13 ILE A 7 13.959 -3.840 -4.252 1.00 65.44 H new ATOM 0 HG21 ILE A 7 14.705 -6.973 -3.233 1.00 23.22 H new ATOM 0 HG22 ILE A 7 14.556 -7.660 -4.868 1.00 23.22 H new ATOM 0 HG23 ILE A 7 15.511 -6.181 -4.608 1.00 23.22 H new ATOM 0 HD11 ILE A 7 12.177 -3.188 -2.711 1.00 73.41 H new ATOM 0 HD12 ILE A 7 11.492 -3.872 -4.204 1.00 73.41 H new ATOM 0 HD13 ILE A 7 11.543 -4.851 -2.719 1.00 73.41 H new ATOM 142 N LYS A 8 12.187 -7.620 -6.686 1.00 40.42 N ATOM 143 CA LYS A 8 12.056 -8.881 -7.406 1.00 55.32 C ATOM 144 C LYS A 8 12.265 -8.677 -8.903 1.00 53.23 C ATOM 145 O LYS A 8 12.737 -9.574 -9.602 1.00 33.24 O ATOM 146 CB LYS A 8 10.677 -9.495 -7.152 1.00 63.41 C ATOM 147 CG LYS A 8 9.552 -8.790 -7.889 1.00 34.33 C ATOM 148 CD LYS A 8 9.269 -9.443 -9.232 1.00 4.43 C ATOM 149 CE LYS A 8 8.199 -10.517 -9.116 1.00 1.03 C ATOM 150 NZ LYS A 8 6.885 -9.949 -8.706 1.00 51.34 N ATOM 0 H LYS A 8 11.405 -7.405 -6.068 1.00 40.42 H new ATOM 0 HA LYS A 8 12.824 -9.562 -7.039 1.00 55.32 H new ATOM 0 HB2 LYS A 8 10.695 -10.543 -7.451 1.00 63.41 H new ATOM 0 HB3 LYS A 8 10.470 -9.472 -6.082 1.00 63.41 H new ATOM 0 HG2 LYS A 8 8.649 -8.806 -7.278 1.00 34.33 H new ATOM 0 HG3 LYS A 8 9.815 -7.743 -8.041 1.00 34.33 H new ATOM 0 HD2 LYS A 8 8.948 -8.684 -9.946 1.00 4.43 H new ATOM 0 HD3 LYS A 8 10.186 -9.883 -9.624 1.00 4.43 H new ATOM 0 HE2 LYS A 8 8.091 -11.027 -10.073 1.00 1.03 H new ATOM 0 HE3 LYS A 8 8.514 -11.266 -8.389 1.00 1.03 H new ATOM 0 HZ1 LYS A 8 6.118 -10.545 -9.077 1.00 51.34 H new ATOM 0 HZ2 LYS A 8 6.829 -9.919 -7.668 1.00 51.34 H new ATOM 0 HZ3 LYS A 8 6.789 -8.986 -9.086 1.00 51.34 H new ATOM 164 N ASP A 9 11.912 -7.492 -9.389 1.00 51.12 N ATOM 165 CA ASP A 9 12.063 -7.169 -10.803 1.00 65.54 C ATOM 166 C ASP A 9 13.448 -6.593 -11.084 1.00 13.01 C ATOM 167 O ASP A 9 13.978 -6.731 -12.187 1.00 35.44 O ATOM 168 CB ASP A 9 10.986 -6.176 -11.240 1.00 74.33 C ATOM 169 CG ASP A 9 10.810 -6.138 -12.746 1.00 1.53 C ATOM 170 OD1 ASP A 9 9.753 -6.592 -13.232 1.00 62.01 O ATOM 171 OD2 ASP A 9 11.729 -5.652 -13.437 1.00 41.04 O ATOM 0 H ASP A 9 11.519 -6.739 -8.824 1.00 51.12 H new ATOM 0 HA ASP A 9 11.949 -8.090 -11.374 1.00 65.54 H new ATOM 0 HB2 ASP A 9 10.038 -6.444 -10.773 1.00 74.33 H new ATOM 0 HB3 ASP A 9 11.248 -5.180 -10.882 1.00 74.33 H new ATOM 176 N PHE A 10 14.028 -5.945 -10.079 1.00 70.12 N ATOM 177 CA PHE A 10 15.350 -5.345 -10.218 1.00 71.42 C ATOM 178 C PHE A 10 16.408 -6.414 -10.477 1.00 34.41 C ATOM 179 O PHE A 10 17.341 -6.205 -11.252 1.00 65.45 O ATOM 180 CB PHE A 10 15.708 -4.552 -8.960 1.00 40.41 C ATOM 181 CG PHE A 10 15.751 -3.066 -9.180 1.00 61.54 C ATOM 182 CD1 PHE A 10 16.824 -2.316 -8.727 1.00 64.45 C ATOM 183 CD2 PHE A 10 14.718 -2.420 -9.840 1.00 70.41 C ATOM 184 CE1 PHE A 10 16.867 -0.950 -8.929 1.00 4.41 C ATOM 185 CE2 PHE A 10 14.756 -1.054 -10.045 1.00 33.13 C ATOM 186 CZ PHE A 10 15.831 -0.318 -9.588 1.00 0.45 C ATOM 0 H PHE A 10 13.603 -5.822 -9.160 1.00 70.12 H new ATOM 0 HA PHE A 10 15.326 -4.668 -11.072 1.00 71.42 H new ATOM 0 HB2 PHE A 10 14.980 -4.775 -8.180 1.00 40.41 H new ATOM 0 HB3 PHE A 10 16.679 -4.885 -8.594 1.00 40.41 H new ATOM 0 HD1 PHE A 10 17.636 -2.805 -8.210 1.00 64.45 H new ATOM 0 HD2 PHE A 10 13.874 -2.990 -10.198 1.00 70.41 H new ATOM 0 HE1 PHE A 10 17.710 -0.377 -8.572 1.00 4.41 H new ATOM 0 HE2 PHE A 10 13.945 -0.562 -10.562 1.00 33.13 H new ATOM 0 HZ PHE A 10 15.862 0.750 -9.746 1.00 0.45 H new ATOM 196 N LEU A 11 16.255 -7.560 -9.822 1.00 12.23 N ATOM 197 CA LEU A 11 17.196 -8.663 -9.979 1.00 44.14 C ATOM 198 C LEU A 11 17.052 -9.310 -11.353 1.00 32.20 C ATOM 199 O LEU A 11 16.132 -8.991 -12.107 1.00 20.34 O ATOM 200 CB LEU A 11 16.976 -9.708 -8.885 1.00 34.24 C ATOM 201 CG LEU A 11 17.807 -9.535 -7.613 1.00 42.42 C ATOM 202 CD1 LEU A 11 17.027 -8.753 -6.568 1.00 10.12 C ATOM 203 CD2 LEU A 11 18.230 -10.889 -7.063 1.00 41.04 C ATOM 0 H LEU A 11 15.488 -7.749 -9.177 1.00 12.23 H new ATOM 0 HA LEU A 11 18.206 -8.262 -9.891 1.00 44.14 H new ATOM 0 HB2 LEU A 11 15.921 -9.700 -8.610 1.00 34.24 H new ATOM 0 HB3 LEU A 11 17.189 -10.692 -9.303 1.00 34.24 H new ATOM 0 HG LEU A 11 18.705 -8.971 -7.863 1.00 42.42 H new ATOM 0 HD11 LEU A 11 17.634 -8.640 -5.670 1.00 10.12 H new ATOM 0 HD12 LEU A 11 16.776 -7.768 -6.963 1.00 10.12 H new ATOM 0 HD13 LEU A 11 16.111 -9.289 -6.321 1.00 10.12 H new ATOM 0 HD21 LEU A 11 18.820 -10.746 -6.158 1.00 41.04 H new ATOM 0 HD22 LEU A 11 17.344 -11.479 -6.829 1.00 41.04 H new ATOM 0 HD23 LEU A 11 18.829 -11.413 -7.808 1.00 41.04 H new ATOM 215 N ARG A 12 17.965 -10.222 -11.671 1.00 11.02 N ATOM 216 CA ARG A 12 17.938 -10.915 -12.953 1.00 64.12 C ATOM 217 C ARG A 12 17.385 -12.328 -12.796 1.00 71.31 C ATOM 218 O ARG A 12 17.110 -13.011 -13.783 1.00 12.10 O ATOM 219 CB ARG A 12 19.343 -10.970 -13.556 1.00 63.33 C ATOM 220 CG ARG A 12 19.885 -9.610 -13.964 1.00 51.11 C ATOM 221 CD ARG A 12 21.103 -9.742 -14.864 1.00 63.42 C ATOM 222 NE ARG A 12 21.580 -8.445 -15.334 1.00 42.44 N ATOM 223 CZ ARG A 12 22.400 -8.294 -16.369 1.00 1.44 C ATOM 224 NH1 ARG A 12 22.831 -9.354 -17.037 1.00 64.13 N ATOM 225 NH2 ARG A 12 22.790 -7.080 -16.736 1.00 53.42 N ATOM 0 H ARG A 12 18.732 -10.498 -11.058 1.00 11.02 H new ATOM 0 HA ARG A 12 17.283 -10.360 -13.624 1.00 64.12 H new ATOM 0 HB2 ARG A 12 20.022 -11.420 -12.832 1.00 63.33 H new ATOM 0 HB3 ARG A 12 19.329 -11.623 -14.429 1.00 63.33 H new ATOM 0 HG2 ARG A 12 19.108 -9.048 -14.482 1.00 51.11 H new ATOM 0 HG3 ARG A 12 20.150 -9.041 -13.073 1.00 51.11 H new ATOM 0 HD2 ARG A 12 21.902 -10.247 -14.321 1.00 63.42 H new ATOM 0 HD3 ARG A 12 20.854 -10.369 -15.720 1.00 63.42 H new ATOM 0 HE ARG A 12 21.267 -7.609 -14.841 1.00 42.44 H new ATOM 0 HH11 ARG A 12 22.534 -10.289 -16.757 1.00 64.13 H new ATOM 0 HH12 ARG A 12 23.460 -9.235 -17.831 1.00 64.13 H new ATOM 0 HH21 ARG A 12 22.460 -6.262 -16.224 1.00 53.42 H new ATOM 0 HH22 ARG A 12 23.419 -6.965 -17.530 1.00 53.42 H new TER 239 ARG A 12