USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 91 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 5 GLN : amide:sc= -0.256 X(o=-0.26,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N ARG A 2 2.869 -1.798 -2.545 1.00 10.23 N ATOM 24 CA ARG A 2 3.962 -2.763 -2.524 1.00 54.13 C ATOM 25 C ARG A 2 5.074 -2.344 -3.481 1.00 24.52 C ATOM 26 O ARG A 2 4.878 -2.301 -4.696 1.00 24.43 O ATOM 27 CB ARG A 2 3.448 -4.154 -2.900 1.00 24.34 C ATOM 28 CG ARG A 2 2.726 -4.863 -1.766 1.00 31.23 C ATOM 29 CD ARG A 2 3.689 -5.674 -0.913 1.00 35.52 C ATOM 30 NE ARG A 2 3.041 -6.837 -0.312 1.00 33.14 N ATOM 31 CZ ARG A 2 3.523 -7.483 0.744 1.00 20.12 C ATOM 32 NH1 ARG A 2 4.652 -7.082 1.313 1.00 54.45 N ATOM 33 NH2 ARG A 2 2.876 -8.533 1.234 1.00 52.12 N ATOM 0 HA ARG A 2 4.368 -2.794 -1.513 1.00 54.13 H new ATOM 0 HB2 ARG A 2 2.772 -4.065 -3.750 1.00 24.34 H new ATOM 0 HB3 ARG A 2 4.289 -4.767 -3.224 1.00 24.34 H new ATOM 0 HG2 ARG A 2 2.216 -4.129 -1.143 1.00 31.23 H new ATOM 0 HG3 ARG A 2 1.959 -5.520 -2.176 1.00 31.23 H new ATOM 0 HD2 ARG A 2 4.528 -6.003 -1.526 1.00 35.52 H new ATOM 0 HD3 ARG A 2 4.099 -5.040 -0.126 1.00 35.52 H new ATOM 0 HE ARG A 2 2.171 -7.171 -0.726 1.00 33.14 H new ATOM 0 HH11 ARG A 2 5.153 -6.275 0.940 1.00 54.45 H new ATOM 0 HH12 ARG A 2 5.019 -7.580 2.124 1.00 54.45 H new ATOM 0 HH21 ARG A 2 2.007 -8.845 0.800 1.00 52.12 H new ATOM 0 HH22 ARG A 2 3.247 -9.028 2.045 1.00 52.12 H new ATOM 47 N ILE A 3 6.241 -2.037 -2.924 1.00 41.23 N ATOM 48 CA ILE A 3 7.385 -1.623 -3.728 1.00 15.52 C ATOM 49 C ILE A 3 8.331 -2.791 -3.981 1.00 32.20 C ATOM 50 O ILE A 3 9.368 -2.636 -4.626 1.00 53.03 O ATOM 51 CB ILE A 3 8.166 -0.482 -3.049 1.00 53.33 C ATOM 52 CG1 ILE A 3 8.161 -0.664 -1.530 1.00 54.02 C ATOM 53 CG2 ILE A 3 7.571 0.866 -3.429 1.00 12.25 C ATOM 54 CD1 ILE A 3 8.721 -1.995 -1.079 1.00 51.24 C ATOM 0 H ILE A 3 6.419 -2.067 -1.920 1.00 41.23 H new ATOM 0 HA ILE A 3 6.990 -1.267 -4.679 1.00 15.52 H new ATOM 0 HB ILE A 3 9.199 -0.512 -3.396 1.00 53.33 H new ATOM 0 HG12 ILE A 3 8.741 0.138 -1.074 1.00 54.02 H new ATOM 0 HG13 ILE A 3 7.139 -0.566 -1.164 1.00 54.02 H new ATOM 0 HG21 ILE A 3 8.133 1.662 -2.942 1.00 12.25 H new ATOM 0 HG22 ILE A 3 7.623 0.995 -4.510 1.00 12.25 H new ATOM 0 HG23 ILE A 3 6.530 0.908 -3.108 1.00 12.25 H new ATOM 0 HD11 ILE A 3 8.686 -2.055 0.009 1.00 51.24 H new ATOM 0 HD12 ILE A 3 8.127 -2.803 -1.506 1.00 51.24 H new ATOM 0 HD13 ILE A 3 9.754 -2.088 -1.415 1.00 51.24 H new ATOM 66 N VAL A 4 7.966 -3.963 -3.470 1.00 12.44 N ATOM 67 CA VAL A 4 8.780 -5.159 -3.643 1.00 24.45 C ATOM 68 C VAL A 4 8.926 -5.517 -5.117 1.00 74.04 C ATOM 69 O VAL A 4 9.938 -6.080 -5.532 1.00 43.23 O ATOM 70 CB VAL A 4 8.178 -6.362 -2.891 1.00 4.50 C ATOM 71 CG1 VAL A 4 9.162 -7.521 -2.864 1.00 20.44 C ATOM 72 CG2 VAL A 4 7.776 -5.960 -1.480 1.00 53.21 C ATOM 0 H VAL A 4 7.111 -4.109 -2.933 1.00 12.44 H new ATOM 0 HA VAL A 4 9.763 -4.935 -3.228 1.00 24.45 H new ATOM 0 HB VAL A 4 7.283 -6.689 -3.420 1.00 4.50 H new ATOM 0 HG11 VAL A 4 8.720 -8.361 -2.329 1.00 20.44 H new ATOM 0 HG12 VAL A 4 9.396 -7.823 -3.885 1.00 20.44 H new ATOM 0 HG13 VAL A 4 10.077 -7.210 -2.359 1.00 20.44 H new ATOM 0 HG21 VAL A 4 7.353 -6.821 -0.963 1.00 53.21 H new ATOM 0 HG22 VAL A 4 8.653 -5.607 -0.938 1.00 53.21 H new ATOM 0 HG23 VAL A 4 7.033 -5.164 -1.526 1.00 53.21 H new ATOM 82 N GLN A 5 7.907 -5.186 -5.904 1.00 13.10 N ATOM 83 CA GLN A 5 7.921 -5.473 -7.334 1.00 3.25 C ATOM 84 C GLN A 5 8.998 -4.657 -8.041 1.00 51.25 C ATOM 85 O GLN A 5 9.473 -5.035 -9.113 1.00 11.44 O ATOM 86 CB GLN A 5 6.553 -5.176 -7.949 1.00 14.13 C ATOM 87 CG GLN A 5 6.063 -3.761 -7.688 1.00 54.44 C ATOM 88 CD GLN A 5 4.918 -3.363 -8.599 1.00 50.42 C ATOM 89 OE1 GLN A 5 3.766 -3.728 -8.364 1.00 30.15 O ATOM 90 NE2 GLN A 5 5.230 -2.609 -9.647 1.00 75.02 N ATOM 0 H GLN A 5 7.062 -4.719 -5.576 1.00 13.10 H new ATOM 0 HA GLN A 5 8.147 -6.531 -7.465 1.00 3.25 H new ATOM 0 HB2 GLN A 5 6.604 -5.341 -9.025 1.00 14.13 H new ATOM 0 HB3 GLN A 5 5.824 -5.883 -7.552 1.00 14.13 H new ATOM 0 HG2 GLN A 5 5.742 -3.677 -6.650 1.00 54.44 H new ATOM 0 HG3 GLN A 5 6.890 -3.063 -7.823 1.00 54.44 H new ATOM 0 HE21 GLN A 5 6.198 -2.329 -9.804 1.00 75.02 H new ATOM 0 HE22 GLN A 5 4.501 -2.310 -10.295 1.00 75.02 H new ATOM 99 N ARG A 6 9.378 -3.536 -7.436 1.00 70.42 N ATOM 100 CA ARG A 6 10.397 -2.666 -8.010 1.00 25.23 C ATOM 101 C ARG A 6 11.782 -3.296 -7.886 1.00 51.04 C ATOM 102 O ARG A 6 12.610 -3.180 -8.790 1.00 41.52 O ATOM 103 CB ARG A 6 10.382 -1.302 -7.317 1.00 65.22 C ATOM 104 CG ARG A 6 9.081 -0.539 -7.503 1.00 21.10 C ATOM 105 CD ARG A 6 8.777 -0.307 -8.975 1.00 12.44 C ATOM 106 NE ARG A 6 7.920 0.858 -9.179 1.00 33.00 N ATOM 107 CZ ARG A 6 6.640 0.900 -8.824 1.00 43.20 C ATOM 108 NH1 ARG A 6 6.073 -0.152 -8.250 1.00 2.34 N ATOM 109 NH2 ARG A 6 5.926 1.996 -9.043 1.00 54.50 N ATOM 0 H ARG A 6 8.995 -3.209 -6.549 1.00 70.42 H new ATOM 0 HA ARG A 6 10.171 -2.531 -9.068 1.00 25.23 H new ATOM 0 HB2 ARG A 6 10.561 -1.443 -6.251 1.00 65.22 H new ATOM 0 HB3 ARG A 6 11.205 -0.699 -7.701 1.00 65.22 H new ATOM 0 HG2 ARG A 6 8.263 -1.095 -7.045 1.00 21.10 H new ATOM 0 HG3 ARG A 6 9.143 0.419 -6.988 1.00 21.10 H new ATOM 0 HD2 ARG A 6 9.710 -0.171 -9.521 1.00 12.44 H new ATOM 0 HD3 ARG A 6 8.292 -1.191 -9.389 1.00 12.44 H new ATOM 0 HE ARG A 6 8.326 1.684 -9.618 1.00 33.00 H new ATOM 0 HH11 ARG A 6 6.619 -0.996 -8.080 1.00 2.34 H new ATOM 0 HH12 ARG A 6 5.090 -0.117 -7.979 1.00 2.34 H new ATOM 0 HH21 ARG A 6 6.359 2.807 -9.484 1.00 54.50 H new ATOM 0 HH22 ARG A 6 4.944 2.028 -8.770 1.00 54.50 H new ATOM 123 N ILE A 7 12.025 -3.962 -6.763 1.00 22.12 N ATOM 124 CA ILE A 7 13.308 -4.610 -6.522 1.00 64.21 C ATOM 125 C ILE A 7 13.408 -5.930 -7.280 1.00 5.31 C ATOM 126 O ILE A 7 14.334 -6.139 -8.065 1.00 34.42 O ATOM 127 CB ILE A 7 13.533 -4.875 -5.022 1.00 11.44 C ATOM 128 CG1 ILE A 7 13.493 -3.561 -4.238 1.00 41.24 C ATOM 129 CG2 ILE A 7 14.858 -5.589 -4.802 1.00 43.51 C ATOM 130 CD1 ILE A 7 12.100 -3.154 -3.811 1.00 42.13 C ATOM 0 H ILE A 7 11.350 -4.067 -6.005 1.00 22.12 H new ATOM 0 HA ILE A 7 14.078 -3.927 -6.881 1.00 64.21 H new ATOM 0 HB ILE A 7 12.732 -5.518 -4.658 1.00 11.44 H new ATOM 0 HG12 ILE A 7 14.122 -3.656 -3.353 1.00 41.24 H new ATOM 0 HG13 ILE A 7 13.922 -2.768 -4.851 1.00 41.24 H new ATOM 0 HG21 ILE A 7 15.002 -5.769 -3.737 1.00 43.51 H new ATOM 0 HG22 ILE A 7 14.851 -6.541 -5.333 1.00 43.51 H new ATOM 0 HG23 ILE A 7 15.672 -4.970 -5.179 1.00 43.51 H new ATOM 0 HD11 ILE A 7 12.148 -2.214 -3.261 1.00 42.13 H new ATOM 0 HD12 ILE A 7 11.472 -3.026 -4.693 1.00 42.13 H new ATOM 0 HD13 ILE A 7 11.675 -3.928 -3.172 1.00 42.13 H new ATOM 142 N LYS A 8 12.449 -6.817 -7.041 1.00 54.13 N ATOM 143 CA LYS A 8 12.425 -8.116 -7.703 1.00 22.12 C ATOM 144 C LYS A 8 12.534 -7.958 -9.216 1.00 62.10 C ATOM 145 O LYS A 8 13.103 -8.810 -9.899 1.00 42.21 O ATOM 146 CB LYS A 8 11.140 -8.868 -7.349 1.00 63.32 C ATOM 147 CG LYS A 8 9.907 -8.332 -8.056 1.00 3.25 C ATOM 148 CD LYS A 8 9.644 -9.071 -9.357 1.00 31.14 C ATOM 149 CE LYS A 8 8.716 -10.257 -9.145 1.00 74.35 C ATOM 150 NZ LYS A 8 7.283 -9.852 -9.170 1.00 11.34 N ATOM 0 H LYS A 8 11.677 -6.660 -6.393 1.00 54.13 H new ATOM 0 HA LYS A 8 13.283 -8.690 -7.353 1.00 22.12 H new ATOM 0 HB2 LYS A 8 11.264 -9.921 -7.601 1.00 63.32 H new ATOM 0 HB3 LYS A 8 10.983 -8.815 -6.272 1.00 63.32 H new ATOM 0 HG2 LYS A 8 9.041 -8.427 -7.401 1.00 3.25 H new ATOM 0 HG3 LYS A 8 10.037 -7.269 -8.260 1.00 3.25 H new ATOM 0 HD2 LYS A 8 9.203 -8.387 -10.082 1.00 31.14 H new ATOM 0 HD3 LYS A 8 10.588 -9.417 -9.778 1.00 31.14 H new ATOM 0 HE2 LYS A 8 8.896 -11.002 -9.920 1.00 74.35 H new ATOM 0 HE3 LYS A 8 8.943 -10.730 -8.189 1.00 74.35 H new ATOM 0 HZ1 LYS A 8 6.683 -10.689 -9.022 1.00 11.34 H new ATOM 0 HZ2 LYS A 8 7.105 -9.160 -8.414 1.00 11.34 H new ATOM 0 HZ3 LYS A 8 7.059 -9.424 -10.091 1.00 11.34 H new ATOM 164 N ASP A 9 11.987 -6.864 -9.733 1.00 0.51 N ATOM 165 CA ASP A 9 12.025 -6.593 -11.165 1.00 42.23 C ATOM 166 C ASP A 9 13.315 -5.874 -11.548 1.00 63.33 C ATOM 167 O ASP A 9 13.776 -5.968 -12.686 1.00 61.02 O ATOM 168 CB ASP A 9 10.816 -5.752 -11.580 1.00 24.44 C ATOM 169 CG ASP A 9 10.608 -5.739 -13.081 1.00 74.22 C ATOM 170 OD1 ASP A 9 11.307 -6.499 -13.784 1.00 11.44 O ATOM 171 OD2 ASP A 9 9.746 -4.969 -13.554 1.00 15.10 O ATOM 0 H ASP A 9 11.512 -6.150 -9.181 1.00 0.51 H new ATOM 0 HA ASP A 9 11.992 -7.547 -11.691 1.00 42.23 H new ATOM 0 HB2 ASP A 9 9.921 -6.143 -11.096 1.00 24.44 H new ATOM 0 HB3 ASP A 9 10.949 -4.730 -11.226 1.00 24.44 H new ATOM 176 N PHE A 10 13.893 -5.156 -10.591 1.00 61.11 N ATOM 177 CA PHE A 10 15.129 -4.419 -10.829 1.00 21.54 C ATOM 178 C PHE A 10 16.269 -5.370 -11.183 1.00 50.11 C ATOM 179 O PHE A 10 16.871 -5.264 -12.252 1.00 44.33 O ATOM 180 CB PHE A 10 15.502 -3.596 -9.594 1.00 50.22 C ATOM 181 CG PHE A 10 15.451 -2.113 -9.826 1.00 4.45 C ATOM 182 CD1 PHE A 10 16.509 -1.302 -9.445 1.00 31.34 C ATOM 183 CD2 PHE A 10 14.347 -1.529 -10.424 1.00 52.23 C ATOM 184 CE1 PHE A 10 16.464 0.063 -9.656 1.00 24.23 C ATOM 185 CE2 PHE A 10 14.297 -0.164 -10.638 1.00 72.14 C ATOM 186 CZ PHE A 10 15.358 0.632 -10.254 1.00 54.54 C ATOM 0 H PHE A 10 13.526 -5.069 -9.643 1.00 61.11 H new ATOM 0 HA PHE A 10 14.966 -3.746 -11.671 1.00 21.54 H new ATOM 0 HB2 PHE A 10 14.826 -3.852 -8.779 1.00 50.22 H new ATOM 0 HB3 PHE A 10 16.507 -3.871 -9.273 1.00 50.22 H new ATOM 0 HD1 PHE A 10 17.378 -1.742 -8.978 1.00 31.34 H new ATOM 0 HD2 PHE A 10 13.515 -2.147 -10.727 1.00 52.23 H new ATOM 0 HE1 PHE A 10 17.294 0.684 -9.353 1.00 24.23 H new ATOM 0 HE2 PHE A 10 13.430 0.279 -11.105 1.00 72.14 H new ATOM 0 HZ PHE A 10 15.322 1.698 -10.421 1.00 54.54 H new