USER MOD reduce.3.24.130724 H: found=0, std=0, add=130, rem=0, adj=1 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+ -127:sc= -0.265 (180deg=-2.01!) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 2.587 1.106 0.174 1.00 53.15 N ATOM 2 CA LYS A 1 2.465 0.213 -0.973 1.00 15.23 C ATOM 3 C LYS A 1 3.555 -0.853 -0.951 1.00 4.32 C ATOM 4 O LYS A 1 4.504 -0.767 -0.171 1.00 63.01 O ATOM 5 CB LYS A 1 2.542 1.010 -2.277 1.00 13.43 C ATOM 6 CG LYS A 1 1.201 1.559 -2.734 1.00 44.14 C ATOM 7 CD LYS A 1 0.856 2.855 -2.021 1.00 5.44 C ATOM 8 CE LYS A 1 -0.582 3.272 -2.286 1.00 51.20 C ATOM 9 NZ LYS A 1 -0.777 4.737 -2.105 1.00 15.31 N ATOM 0 H1 LYS A 1 1.678 1.152 0.676 1.00 53.15 H new ATOM 0 H2 LYS A 1 3.320 0.746 0.818 1.00 53.15 H new ATOM 0 H3 LYS A 1 2.850 2.057 -0.153 1.00 53.15 H new ATOM 0 HA LYS A 1 1.496 -0.282 -0.914 1.00 15.23 H new ATOM 0 HB2 LYS A 1 3.239 1.838 -2.146 1.00 13.43 H new ATOM 0 HB3 LYS A 1 2.950 0.371 -3.060 1.00 13.43 H new ATOM 0 HG2 LYS A 1 1.225 1.730 -3.810 1.00 44.14 H new ATOM 0 HG3 LYS A 1 0.422 0.821 -2.546 1.00 44.14 H new ATOM 0 HD2 LYS A 1 1.009 2.733 -0.949 1.00 5.44 H new ATOM 0 HD3 LYS A 1 1.531 3.644 -2.352 1.00 5.44 H new ATOM 0 HE2 LYS A 1 -0.860 2.991 -3.302 1.00 51.20 H new ATOM 0 HE3 LYS A 1 -1.247 2.731 -1.613 1.00 51.20 H new ATOM 0 HZ1 LYS A 1 -1.770 4.981 -2.295 1.00 15.31 H new ATOM 0 HZ2 LYS A 1 -0.536 5.001 -1.128 1.00 15.31 H new ATOM 0 HZ3 LYS A 1 -0.161 5.253 -2.765 1.00 15.31 H new ATOM 23 N ARG A 2 3.414 -1.855 -1.812 1.00 23.11 N ATOM 24 CA ARG A 2 4.388 -2.937 -1.891 1.00 62.10 C ATOM 25 C ARG A 2 5.511 -2.588 -2.864 1.00 33.21 C ATOM 26 O ARG A 2 5.281 -2.440 -4.065 1.00 30.44 O ATOM 27 CB ARG A 2 3.706 -4.235 -2.327 1.00 70.01 C ATOM 28 CG ARG A 2 3.182 -5.067 -1.168 1.00 14.30 C ATOM 29 CD ARG A 2 4.307 -5.798 -0.453 1.00 0.10 C ATOM 30 NE ARG A 2 4.837 -5.025 0.668 1.00 73.35 N ATOM 31 CZ ARG A 2 4.238 -4.942 1.850 1.00 2.45 C ATOM 32 NH1 ARG A 2 3.096 -5.580 2.066 1.00 3.11 N ATOM 33 NH2 ARG A 2 4.782 -4.219 2.821 1.00 44.51 N ATOM 0 H ARG A 2 2.635 -1.940 -2.465 1.00 23.11 H new ATOM 0 HA ARG A 2 4.820 -3.077 -0.900 1.00 62.10 H new ATOM 0 HB2 ARG A 2 2.878 -3.994 -2.994 1.00 70.01 H new ATOM 0 HB3 ARG A 2 4.414 -4.832 -2.901 1.00 70.01 H new ATOM 0 HG2 ARG A 2 2.660 -4.421 -0.462 1.00 14.30 H new ATOM 0 HG3 ARG A 2 2.454 -5.790 -1.537 1.00 14.30 H new ATOM 0 HD2 ARG A 2 3.942 -6.759 -0.090 1.00 0.10 H new ATOM 0 HD3 ARG A 2 5.110 -6.008 -1.160 1.00 0.10 H new ATOM 0 HE ARG A 2 5.714 -4.522 0.535 1.00 73.35 H new ATOM 0 HH11 ARG A 2 2.675 -6.137 1.323 1.00 3.11 H new ATOM 0 HH12 ARG A 2 2.639 -5.514 2.975 1.00 3.11 H new ATOM 0 HH21 ARG A 2 5.661 -3.727 2.659 1.00 44.51 H new ATOM 0 HH22 ARG A 2 4.321 -4.156 3.729 1.00 44.51 H new ATOM 47 N ILE A 3 6.724 -2.458 -2.337 1.00 53.34 N ATOM 48 CA ILE A 3 7.881 -2.127 -3.159 1.00 41.23 C ATOM 49 C ILE A 3 8.676 -3.378 -3.519 1.00 14.31 C ATOM 50 O ILE A 3 9.649 -3.314 -4.270 1.00 2.53 O ATOM 51 CB ILE A 3 8.812 -1.129 -2.445 1.00 52.24 C ATOM 52 CG1 ILE A 3 8.843 -1.412 -0.942 1.00 73.51 C ATOM 53 CG2 ILE A 3 8.361 0.300 -2.711 1.00 75.42 C ATOM 54 CD1 ILE A 3 9.256 -2.827 -0.603 1.00 25.24 C ATOM 0 H ILE A 3 6.931 -2.577 -1.345 1.00 53.34 H new ATOM 0 HA ILE A 3 7.499 -1.667 -4.070 1.00 41.23 H new ATOM 0 HB ILE A 3 9.821 -1.250 -2.839 1.00 52.24 H new ATOM 0 HG12 ILE A 3 9.532 -0.716 -0.463 1.00 73.51 H new ATOM 0 HG13 ILE A 3 7.855 -1.220 -0.524 1.00 73.51 H new ATOM 0 HG21 ILE A 3 9.029 0.993 -2.200 1.00 75.42 H new ATOM 0 HG22 ILE A 3 8.386 0.496 -3.783 1.00 75.42 H new ATOM 0 HG23 ILE A 3 7.345 0.436 -2.341 1.00 75.42 H new ATOM 0 HD11 ILE A 3 9.256 -2.957 0.479 1.00 25.24 H new ATOM 0 HD12 ILE A 3 8.553 -3.529 -1.052 1.00 25.24 H new ATOM 0 HD13 ILE A 3 10.257 -3.017 -0.991 1.00 25.24 H new ATOM 66 N VAL A 4 8.252 -4.516 -2.979 1.00 65.53 N ATOM 67 CA VAL A 4 8.922 -5.784 -3.245 1.00 43.13 C ATOM 68 C VAL A 4 8.975 -6.074 -4.741 1.00 33.51 C ATOM 69 O VAL A 4 9.874 -6.767 -5.217 1.00 11.21 O ATOM 70 CB VAL A 4 8.217 -6.952 -2.531 1.00 22.11 C ATOM 71 CG1 VAL A 4 6.761 -7.040 -2.961 1.00 32.30 C ATOM 72 CG2 VAL A 4 8.943 -8.260 -2.806 1.00 21.40 C ATOM 0 H VAL A 4 7.448 -4.586 -2.355 1.00 65.53 H new ATOM 0 HA VAL A 4 9.937 -5.693 -2.859 1.00 43.13 H new ATOM 0 HB VAL A 4 8.243 -6.768 -1.457 1.00 22.11 H new ATOM 0 HG11 VAL A 4 6.279 -7.871 -2.446 1.00 32.30 H new ATOM 0 HG12 VAL A 4 6.250 -6.111 -2.708 1.00 32.30 H new ATOM 0 HG13 VAL A 4 6.709 -7.201 -4.038 1.00 32.30 H new ATOM 0 HG21 VAL A 4 8.431 -9.075 -2.294 1.00 21.40 H new ATOM 0 HG22 VAL A 4 8.950 -8.453 -3.879 1.00 21.40 H new ATOM 0 HG23 VAL A 4 9.968 -8.190 -2.443 1.00 21.40 H new ATOM 82 N GLN A 5 8.005 -5.540 -5.476 1.00 60.23 N ATOM 83 CA GLN A 5 7.941 -5.743 -6.919 1.00 0.32 C ATOM 84 C GLN A 5 9.081 -5.013 -7.622 1.00 53.21 C ATOM 85 O GLN A 5 9.499 -5.401 -8.713 1.00 4.40 O ATOM 86 CB GLN A 5 6.596 -5.259 -7.464 1.00 3.41 C ATOM 87 CG GLN A 5 6.378 -3.763 -7.305 1.00 45.52 C ATOM 88 CD GLN A 5 5.108 -3.283 -7.979 1.00 42.14 C ATOM 89 OE1 GLN A 5 4.023 -3.347 -7.402 1.00 33.03 O ATOM 90 NE2 GLN A 5 5.237 -2.798 -9.209 1.00 60.30 N ATOM 0 H GLN A 5 7.253 -4.964 -5.097 1.00 60.23 H new ATOM 0 HA GLN A 5 8.041 -6.810 -7.116 1.00 0.32 H new ATOM 0 HB2 GLN A 5 6.527 -5.517 -8.521 1.00 3.41 H new ATOM 0 HB3 GLN A 5 5.794 -5.791 -6.953 1.00 3.41 H new ATOM 0 HG2 GLN A 5 6.337 -3.517 -6.244 1.00 45.52 H new ATOM 0 HG3 GLN A 5 7.231 -3.229 -7.724 1.00 45.52 H new ATOM 0 HE21 GLN A 5 6.156 -2.763 -9.650 1.00 60.30 H new ATOM 0 HE22 GLN A 5 4.417 -2.460 -9.713 1.00 60.30 H new ATOM 99 N ARG A 6 9.578 -3.954 -6.991 1.00 32.44 N ATOM 100 CA ARG A 6 10.668 -3.169 -7.557 1.00 20.32 C ATOM 101 C ARG A 6 11.986 -3.935 -7.481 1.00 12.11 C ATOM 102 O ARG A 6 12.828 -3.831 -8.373 1.00 53.54 O ATOM 103 CB ARG A 6 10.799 -1.834 -6.822 1.00 34.02 C ATOM 104 CG ARG A 6 9.566 -0.953 -6.937 1.00 13.44 C ATOM 105 CD ARG A 6 9.343 -0.490 -8.368 1.00 50.10 C ATOM 106 NE ARG A 6 8.298 0.526 -8.458 1.00 40.44 N ATOM 107 CZ ARG A 6 7.923 1.095 -9.599 1.00 13.13 C ATOM 108 NH1 ARG A 6 8.504 0.748 -10.739 1.00 13.50 N ATOM 109 NH2 ARG A 6 6.964 2.012 -9.600 1.00 11.41 N ATOM 0 H ARG A 6 9.243 -3.620 -6.087 1.00 32.44 H new ATOM 0 HA ARG A 6 10.438 -2.978 -8.605 1.00 20.32 H new ATOM 0 HB2 ARG A 6 11.000 -2.027 -5.768 1.00 34.02 H new ATOM 0 HB3 ARG A 6 11.659 -1.294 -7.217 1.00 34.02 H new ATOM 0 HG2 ARG A 6 8.691 -1.503 -6.591 1.00 13.44 H new ATOM 0 HG3 ARG A 6 9.675 -0.086 -6.286 1.00 13.44 H new ATOM 0 HD2 ARG A 6 10.274 -0.089 -8.768 1.00 50.10 H new ATOM 0 HD3 ARG A 6 9.072 -1.345 -8.987 1.00 50.10 H new ATOM 0 HE ARG A 6 7.831 0.815 -7.599 1.00 40.44 H new ATOM 0 HH11 ARG A 6 9.241 0.043 -10.742 1.00 13.50 H new ATOM 0 HH12 ARG A 6 8.214 1.186 -11.613 1.00 13.50 H new ATOM 0 HH21 ARG A 6 6.514 2.281 -8.725 1.00 11.41 H new ATOM 0 HH22 ARG A 6 6.677 2.448 -10.476 1.00 11.41 H new ATOM 123 N ILE A 7 12.157 -4.703 -6.410 1.00 40.22 N ATOM 124 CA ILE A 7 13.371 -5.486 -6.219 1.00 5.24 C ATOM 125 C ILE A 7 13.326 -6.777 -7.028 1.00 22.41 C ATOM 126 O ILE A 7 14.221 -7.055 -7.826 1.00 45.12 O ATOM 127 CB ILE A 7 13.590 -5.831 -4.734 1.00 4.13 C ATOM 128 CG1 ILE A 7 13.678 -4.552 -3.898 1.00 21.30 C ATOM 129 CG2 ILE A 7 14.849 -6.668 -4.565 1.00 24.14 C ATOM 130 CD1 ILE A 7 12.332 -4.036 -3.440 1.00 60.21 C ATOM 0 H ILE A 7 11.470 -4.799 -5.662 1.00 40.22 H new ATOM 0 HA ILE A 7 14.201 -4.871 -6.567 1.00 5.24 H new ATOM 0 HB ILE A 7 12.739 -6.415 -4.383 1.00 4.13 H new ATOM 0 HG12 ILE A 7 14.302 -4.741 -3.025 1.00 21.30 H new ATOM 0 HG13 ILE A 7 14.175 -3.778 -4.483 1.00 21.30 H new ATOM 0 HG21 ILE A 7 14.990 -6.904 -3.510 1.00 24.14 H new ATOM 0 HG22 ILE A 7 14.750 -7.593 -5.133 1.00 24.14 H new ATOM 0 HG23 ILE A 7 15.710 -6.108 -4.930 1.00 24.14 H new ATOM 0 HD11 ILE A 7 12.471 -3.128 -2.853 1.00 60.21 H new ATOM 0 HD12 ILE A 7 11.712 -3.815 -4.309 1.00 60.21 H new ATOM 0 HD13 ILE A 7 11.842 -4.792 -2.827 1.00 60.21 H new ATOM 142 N LYS A 8 12.276 -7.564 -6.818 1.00 23.23 N ATOM 143 CA LYS A 8 12.111 -8.826 -7.529 1.00 73.12 C ATOM 144 C LYS A 8 12.228 -8.621 -9.036 1.00 52.51 C ATOM 145 O LYS A 8 12.701 -9.499 -9.757 1.00 74.31 O ATOM 146 CB LYS A 8 10.755 -9.451 -7.193 1.00 13.31 C ATOM 147 CG LYS A 8 9.581 -8.752 -7.858 1.00 65.34 C ATOM 148 CD LYS A 8 9.218 -9.409 -9.179 1.00 71.14 C ATOM 149 CE LYS A 8 8.126 -10.453 -9.001 1.00 52.31 C ATOM 150 NZ LYS A 8 7.580 -10.914 -10.308 1.00 4.41 N ATOM 0 H LYS A 8 11.526 -7.350 -6.161 1.00 23.23 H new ATOM 0 HA LYS A 8 12.905 -9.501 -7.209 1.00 73.12 H new ATOM 0 HB2 LYS A 8 10.762 -10.498 -7.495 1.00 13.31 H new ATOM 0 HB3 LYS A 8 10.614 -9.432 -6.112 1.00 13.31 H new ATOM 0 HG2 LYS A 8 8.719 -8.772 -7.191 1.00 65.34 H new ATOM 0 HG3 LYS A 8 9.828 -7.704 -8.027 1.00 65.34 H new ATOM 0 HD2 LYS A 8 8.884 -8.649 -9.885 1.00 71.14 H new ATOM 0 HD3 LYS A 8 10.103 -9.877 -9.609 1.00 71.14 H new ATOM 0 HE2 LYS A 8 8.525 -11.306 -8.453 1.00 52.31 H new ATOM 0 HE3 LYS A 8 7.320 -10.036 -8.398 1.00 52.31 H new ATOM 0 HZ1 LYS A 8 6.839 -11.625 -10.143 1.00 4.41 H new ATOM 0 HZ2 LYS A 8 7.176 -10.104 -10.820 1.00 4.41 H new ATOM 0 HZ3 LYS A 8 8.344 -11.335 -10.874 1.00 4.41 H new ATOM 164 N ASP A 9 11.796 -7.455 -9.505 1.00 10.02 N ATOM 165 CA ASP A 9 11.855 -7.133 -10.926 1.00 30.11 C ATOM 166 C ASP A 9 13.214 -6.547 -11.294 1.00 43.04 C ATOM 167 O ASP A 9 13.652 -6.640 -12.441 1.00 70.24 O ATOM 168 CB ASP A 9 10.744 -6.148 -11.294 1.00 62.32 C ATOM 169 CG ASP A 9 10.427 -6.161 -12.777 1.00 22.13 C ATOM 170 OD1 ASP A 9 9.229 -6.215 -13.127 1.00 45.12 O ATOM 171 OD2 ASP A 9 11.377 -6.116 -13.586 1.00 75.54 O ATOM 0 H ASP A 9 11.401 -6.717 -8.922 1.00 10.02 H new ATOM 0 HA ASP A 9 11.713 -8.056 -11.489 1.00 30.11 H new ATOM 0 HB2 ASP A 9 9.844 -6.393 -10.731 1.00 62.32 H new ATOM 0 HB3 ASP A 9 11.041 -5.142 -10.998 1.00 62.32 H new ATOM 176 N PHE A 10 13.877 -5.942 -10.314 1.00 43.15 N ATOM 177 CA PHE A 10 15.186 -5.338 -10.536 1.00 22.30 C ATOM 178 C PHE A 10 16.212 -6.395 -10.934 1.00 22.30 C ATOM 179 O PHE A 10 16.818 -6.317 -12.004 1.00 20.33 O ATOM 180 CB PHE A 10 15.654 -4.606 -9.276 1.00 73.52 C ATOM 181 CG PHE A 10 15.816 -3.126 -9.469 1.00 1.24 C ATOM 182 CD1 PHE A 10 17.015 -2.501 -9.162 1.00 75.41 C ATOM 183 CD2 PHE A 10 14.771 -2.358 -9.956 1.00 73.33 C ATOM 184 CE1 PHE A 10 17.166 -1.139 -9.338 1.00 2.15 C ATOM 185 CE2 PHE A 10 14.917 -0.995 -10.134 1.00 72.42 C ATOM 186 CZ PHE A 10 16.117 -0.385 -9.825 1.00 74.23 C ATOM 0 H PHE A 10 13.530 -5.857 -9.359 1.00 43.15 H new ATOM 0 HA PHE A 10 15.094 -4.621 -11.352 1.00 22.30 H new ATOM 0 HB2 PHE A 10 14.937 -4.784 -8.475 1.00 73.52 H new ATOM 0 HB3 PHE A 10 16.605 -5.028 -8.952 1.00 73.52 H new ATOM 0 HD1 PHE A 10 17.840 -3.085 -8.781 1.00 75.41 H new ATOM 0 HD2 PHE A 10 13.831 -2.830 -10.200 1.00 73.33 H new ATOM 0 HE1 PHE A 10 18.105 -0.664 -9.095 1.00 2.15 H new ATOM 0 HE2 PHE A 10 14.094 -0.408 -10.514 1.00 72.42 H new ATOM 0 HZ PHE A 10 16.235 0.680 -9.964 1.00 74.23 H new ATOM 196 N LEU A 11 16.403 -7.383 -10.066 1.00 14.41 N ATOM 197 CA LEU A 11 17.356 -8.456 -10.325 1.00 74.31 C ATOM 198 C LEU A 11 16.835 -9.397 -11.407 1.00 32.33 C ATOM 199 O LEU A 11 15.631 -9.466 -11.657 1.00 3.40 O ATOM 200 CB LEU A 11 17.632 -9.240 -9.041 1.00 64.21 C ATOM 201 CG LEU A 11 16.618 -10.328 -8.687 1.00 61.42 C ATOM 202 CD1 LEU A 11 17.100 -11.139 -7.494 1.00 74.31 C ATOM 203 CD2 LEU A 11 15.255 -9.715 -8.402 1.00 41.32 C ATOM 0 H LEU A 11 15.910 -7.463 -9.177 1.00 14.41 H new ATOM 0 HA LEU A 11 18.285 -8.007 -10.676 1.00 74.31 H new ATOM 0 HB2 LEU A 11 18.616 -9.702 -9.126 1.00 64.21 H new ATOM 0 HB3 LEU A 11 17.682 -8.534 -8.212 1.00 64.21 H new ATOM 0 HG LEU A 11 16.521 -10.999 -9.541 1.00 61.42 H new ATOM 0 HD11 LEU A 11 16.366 -11.909 -7.257 1.00 74.31 H new ATOM 0 HD12 LEU A 11 18.053 -11.609 -7.735 1.00 74.31 H new ATOM 0 HD13 LEU A 11 17.227 -10.481 -6.634 1.00 74.31 H new ATOM 0 HD21 LEU A 11 14.546 -10.504 -8.152 1.00 41.32 H new ATOM 0 HD22 LEU A 11 15.336 -9.021 -7.565 1.00 41.32 H new ATOM 0 HD23 LEU A 11 14.905 -9.179 -9.285 1.00 41.32 H new ATOM 215 N ARG A 12 17.749 -10.122 -12.043 1.00 72.33 N ATOM 216 CA ARG A 12 17.382 -11.060 -13.097 1.00 74.32 C ATOM 217 C ARG A 12 17.546 -12.502 -12.624 1.00 13.53 C ATOM 218 O ARG A 12 18.040 -13.355 -13.361 1.00 3.34 O ATOM 219 CB ARG A 12 18.237 -10.821 -14.343 1.00 32.01 C ATOM 220 CG ARG A 12 19.719 -10.666 -14.044 1.00 31.23 C ATOM 221 CD ARG A 12 20.145 -9.207 -14.079 1.00 51.23 C ATOM 222 NE ARG A 12 21.471 -9.010 -13.501 1.00 44.41 N ATOM 223 CZ ARG A 12 22.015 -7.814 -13.300 1.00 22.51 C ATOM 224 NH1 ARG A 12 21.349 -6.716 -13.628 1.00 45.12 N ATOM 225 NH2 ARG A 12 23.227 -7.717 -12.769 1.00 3.51 N ATOM 0 H ARG A 12 18.749 -10.078 -11.847 1.00 72.33 H new ATOM 0 HA ARG A 12 16.334 -10.894 -13.346 1.00 74.32 H new ATOM 0 HB2 ARG A 12 18.099 -11.654 -15.033 1.00 32.01 H new ATOM 0 HB3 ARG A 12 17.882 -9.924 -14.851 1.00 32.01 H new ATOM 0 HG2 ARG A 12 19.939 -11.087 -13.063 1.00 31.23 H new ATOM 0 HG3 ARG A 12 20.299 -11.233 -14.772 1.00 31.23 H new ATOM 0 HD2 ARG A 12 20.143 -8.853 -15.110 1.00 51.23 H new ATOM 0 HD3 ARG A 12 19.419 -8.604 -13.534 1.00 51.23 H new ATOM 0 HE ARG A 12 22.009 -9.835 -13.237 1.00 44.41 H new ATOM 0 HH11 ARG A 12 20.417 -6.788 -14.036 1.00 45.12 H new ATOM 0 HH12 ARG A 12 21.769 -5.799 -13.473 1.00 45.12 H new ATOM 0 HH21 ARG A 12 23.741 -8.560 -12.515 1.00 3.51 H new ATOM 0 HH22 ARG A 12 23.644 -6.799 -12.615 1.00 3.51 H new TER 239 ARG A 12