USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=1 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 X(o=0,f=-0.082) USER MOD Single : A 8 LYS NZ :NH3+ -134:sc= -0.253 (180deg=-0.808) USER MOD ----------------------------------------------------------------- ATOM 23 N ARG A 2 3.158 -1.924 -1.954 1.00 73.23 N ATOM 24 CA ARG A 2 4.139 -2.999 -2.036 1.00 24.03 C ATOM 25 C ARG A 2 5.338 -2.578 -2.881 1.00 52.12 C ATOM 26 O ARG A 2 5.209 -2.336 -4.082 1.00 34.33 O ATOM 27 CB ARG A 2 3.501 -4.257 -2.627 1.00 65.42 C ATOM 28 CG ARG A 2 2.868 -5.166 -1.586 1.00 54.33 C ATOM 29 CD ARG A 2 3.917 -5.968 -0.833 1.00 44.42 C ATOM 30 NE ARG A 2 4.392 -5.267 0.357 1.00 35.03 N ATOM 31 CZ ARG A 2 3.689 -5.169 1.481 1.00 43.45 C ATOM 32 NH1 ARG A 2 2.488 -5.723 1.566 1.00 21.41 N ATOM 33 NH2 ARG A 2 4.189 -4.515 2.521 1.00 13.45 N ATOM 0 HA ARG A 2 4.487 -3.217 -1.026 1.00 24.03 H new ATOM 0 HB2 ARG A 2 2.741 -3.963 -3.351 1.00 65.42 H new ATOM 0 HB3 ARG A 2 4.260 -4.817 -3.173 1.00 65.42 H new ATOM 0 HG2 ARG A 2 2.292 -4.567 -0.881 1.00 54.33 H new ATOM 0 HG3 ARG A 2 2.169 -5.846 -2.073 1.00 54.33 H new ATOM 0 HD2 ARG A 2 3.498 -6.931 -0.543 1.00 44.42 H new ATOM 0 HD3 ARG A 2 4.760 -6.173 -1.493 1.00 44.42 H new ATOM 0 HE ARG A 2 5.313 -4.829 0.324 1.00 35.03 H new ATOM 0 HH11 ARG A 2 2.101 -6.226 0.768 1.00 21.41 H new ATOM 0 HH12 ARG A 2 1.951 -5.646 2.430 1.00 21.41 H new ATOM 0 HH21 ARG A 2 5.113 -4.087 2.458 1.00 13.45 H new ATOM 0 HH22 ARG A 2 3.650 -4.440 3.383 1.00 13.45 H new ATOM 47 N ILE A 3 6.502 -2.492 -2.246 1.00 51.35 N ATOM 48 CA ILE A 3 7.723 -2.100 -2.940 1.00 74.44 C ATOM 49 C ILE A 3 8.550 -3.321 -3.329 1.00 33.35 C ATOM 50 O ILE A 3 9.583 -3.201 -3.987 1.00 54.05 O ATOM 51 CB ILE A 3 8.586 -1.163 -2.076 1.00 21.25 C ATOM 52 CG1 ILE A 3 8.493 -1.563 -0.602 1.00 34.43 C ATOM 53 CG2 ILE A 3 8.152 0.283 -2.266 1.00 63.50 C ATOM 54 CD1 ILE A 3 8.884 -3.001 -0.340 1.00 14.00 C ATOM 0 H ILE A 3 6.626 -2.688 -1.253 1.00 51.35 H new ATOM 0 HA ILE A 3 7.417 -1.569 -3.841 1.00 74.44 H new ATOM 0 HB ILE A 3 9.625 -1.255 -2.393 1.00 21.25 H new ATOM 0 HG12 ILE A 3 9.136 -0.907 -0.015 1.00 34.43 H new ATOM 0 HG13 ILE A 3 7.472 -1.403 -0.254 1.00 34.43 H new ATOM 0 HG21 ILE A 3 8.772 0.933 -1.648 1.00 63.50 H new ATOM 0 HG22 ILE A 3 8.265 0.562 -3.314 1.00 63.50 H new ATOM 0 HG23 ILE A 3 7.108 0.391 -1.972 1.00 63.50 H new ATOM 0 HD11 ILE A 3 8.794 -3.214 0.725 1.00 14.00 H new ATOM 0 HD12 ILE A 3 8.225 -3.665 -0.900 1.00 14.00 H new ATOM 0 HD13 ILE A 3 9.915 -3.161 -0.656 1.00 14.00 H new ATOM 66 N VAL A 4 8.088 -4.498 -2.917 1.00 15.31 N ATOM 67 CA VAL A 4 8.783 -5.742 -3.224 1.00 34.12 C ATOM 68 C VAL A 4 8.967 -5.912 -4.728 1.00 34.34 C ATOM 69 O VAL A 4 9.936 -6.521 -5.179 1.00 22.35 O ATOM 70 CB VAL A 4 8.022 -6.961 -2.669 1.00 60.34 C ATOM 71 CG1 VAL A 4 7.792 -6.813 -1.173 1.00 44.52 C ATOM 72 CG2 VAL A 4 6.703 -7.145 -3.404 1.00 54.30 C ATOM 0 H VAL A 4 7.235 -4.615 -2.370 1.00 15.31 H new ATOM 0 HA VAL A 4 9.761 -5.685 -2.746 1.00 34.12 H new ATOM 0 HB VAL A 4 8.630 -7.851 -2.832 1.00 60.34 H new ATOM 0 HG11 VAL A 4 7.253 -7.684 -0.800 1.00 44.52 H new ATOM 0 HG12 VAL A 4 8.752 -6.735 -0.663 1.00 44.52 H new ATOM 0 HG13 VAL A 4 7.206 -5.914 -0.982 1.00 44.52 H new ATOM 0 HG21 VAL A 4 6.179 -8.011 -2.999 1.00 54.30 H new ATOM 0 HG22 VAL A 4 6.087 -6.255 -3.275 1.00 54.30 H new ATOM 0 HG23 VAL A 4 6.897 -7.302 -4.465 1.00 54.30 H new ATOM 82 N GLN A 5 8.029 -5.370 -5.498 1.00 43.30 N ATOM 83 CA GLN A 5 8.088 -5.462 -6.952 1.00 25.00 C ATOM 84 C GLN A 5 9.264 -4.660 -7.501 1.00 55.40 C ATOM 85 O GLN A 5 9.774 -4.950 -8.583 1.00 3.30 O ATOM 86 CB GLN A 5 6.781 -4.962 -7.569 1.00 63.15 C ATOM 87 CG GLN A 5 6.499 -3.495 -7.291 1.00 42.52 C ATOM 88 CD GLN A 5 5.258 -2.994 -8.003 1.00 12.22 C ATOM 89 OE1 GLN A 5 5.343 -2.193 -8.934 1.00 74.04 O ATOM 90 NE2 GLN A 5 4.095 -3.464 -7.567 1.00 31.11 N ATOM 0 H GLN A 5 7.220 -4.863 -5.140 1.00 43.30 H new ATOM 0 HA GLN A 5 8.230 -6.509 -7.219 1.00 25.00 H new ATOM 0 HB2 GLN A 5 6.815 -5.119 -8.647 1.00 63.15 H new ATOM 0 HB3 GLN A 5 5.955 -5.561 -7.185 1.00 63.15 H new ATOM 0 HG2 GLN A 5 6.381 -3.349 -6.217 1.00 42.52 H new ATOM 0 HG3 GLN A 5 7.357 -2.899 -7.602 1.00 42.52 H new ATOM 0 HE21 GLN A 5 4.071 -4.127 -6.792 1.00 31.11 H new ATOM 0 HE22 GLN A 5 3.226 -3.162 -8.007 1.00 31.11 H new ATOM 99 N ARG A 6 9.687 -3.650 -6.748 1.00 41.53 N ATOM 100 CA ARG A 6 10.801 -2.804 -7.161 1.00 20.13 C ATOM 101 C ARG A 6 12.122 -3.561 -7.065 1.00 64.23 C ATOM 102 O ARG A 6 13.032 -3.345 -7.867 1.00 31.22 O ATOM 103 CB ARG A 6 10.860 -1.543 -6.296 1.00 74.50 C ATOM 104 CG ARG A 6 9.593 -0.705 -6.355 1.00 30.44 C ATOM 105 CD ARG A 6 9.470 0.026 -7.682 1.00 1.40 C ATOM 106 NE ARG A 6 8.904 -0.824 -8.726 1.00 31.15 N ATOM 107 CZ ARG A 6 8.528 -0.374 -9.917 1.00 51.52 C ATOM 108 NH1 ARG A 6 8.658 0.912 -10.215 1.00 34.03 N ATOM 109 NH2 ARG A 6 8.021 -1.210 -10.814 1.00 43.34 N ATOM 0 H ARG A 6 9.276 -3.397 -5.849 1.00 41.53 H new ATOM 0 HA ARG A 6 10.641 -2.516 -8.200 1.00 20.13 H new ATOM 0 HB2 ARG A 6 11.048 -1.831 -5.261 1.00 74.50 H new ATOM 0 HB3 ARG A 6 11.705 -0.933 -6.615 1.00 74.50 H new ATOM 0 HG2 ARG A 6 8.724 -1.347 -6.210 1.00 30.44 H new ATOM 0 HG3 ARG A 6 9.595 0.018 -5.539 1.00 30.44 H new ATOM 0 HD2 ARG A 6 8.842 0.908 -7.553 1.00 1.40 H new ATOM 0 HD3 ARG A 6 10.453 0.377 -7.994 1.00 1.40 H new ATOM 0 HE ARG A 6 8.791 -1.818 -8.529 1.00 31.15 H new ATOM 0 HH11 ARG A 6 9.048 1.558 -9.528 1.00 34.03 H new ATOM 0 HH12 ARG A 6 8.368 1.255 -11.131 1.00 34.03 H new ATOM 0 HH21 ARG A 6 7.920 -2.200 -10.589 1.00 43.34 H new ATOM 0 HH22 ARG A 6 7.732 -0.863 -11.729 1.00 43.34 H new ATOM 123 N ILE A 7 12.221 -4.448 -6.080 1.00 54.34 N ATOM 124 CA ILE A 7 13.430 -5.236 -5.881 1.00 60.51 C ATOM 125 C ILE A 7 13.458 -6.445 -6.811 1.00 13.21 C ATOM 126 O ILE A 7 14.402 -6.630 -7.579 1.00 52.22 O ATOM 127 CB ILE A 7 13.552 -5.721 -4.424 1.00 44.13 C ATOM 128 CG1 ILE A 7 13.569 -4.528 -3.467 1.00 4.43 C ATOM 129 CG2 ILE A 7 14.807 -6.565 -4.250 1.00 55.53 C ATOM 130 CD1 ILE A 7 12.190 -4.063 -3.056 1.00 32.03 C ATOM 0 H ILE A 7 11.478 -4.638 -5.408 1.00 54.34 H new ATOM 0 HA ILE A 7 14.273 -4.584 -6.111 1.00 60.51 H new ATOM 0 HB ILE A 7 12.686 -6.340 -4.188 1.00 44.13 H new ATOM 0 HG12 ILE A 7 14.134 -4.797 -2.574 1.00 4.43 H new ATOM 0 HG13 ILE A 7 14.096 -3.700 -3.941 1.00 4.43 H new ATOM 0 HG21 ILE A 7 14.879 -6.900 -3.215 1.00 55.53 H new ATOM 0 HG22 ILE A 7 14.757 -7.431 -4.910 1.00 55.53 H new ATOM 0 HG23 ILE A 7 15.684 -5.968 -4.500 1.00 55.53 H new ATOM 0 HD11 ILE A 7 12.279 -3.215 -2.378 1.00 32.03 H new ATOM 0 HD12 ILE A 7 11.629 -3.763 -3.941 1.00 32.03 H new ATOM 0 HD13 ILE A 7 11.667 -4.876 -2.553 1.00 32.03 H new ATOM 142 N LYS A 8 12.415 -7.265 -6.737 1.00 51.13 N ATOM 143 CA LYS A 8 12.316 -8.455 -7.574 1.00 44.01 C ATOM 144 C LYS A 8 12.500 -8.102 -9.046 1.00 44.45 C ATOM 145 O LYS A 8 12.990 -8.913 -9.833 1.00 12.33 O ATOM 146 CB LYS A 8 10.962 -9.138 -7.368 1.00 4.21 C ATOM 147 CG LYS A 8 9.804 -8.401 -8.018 1.00 43.02 C ATOM 148 CD LYS A 8 9.470 -8.981 -9.382 1.00 52.02 C ATOM 149 CE LYS A 8 8.411 -8.154 -10.095 1.00 44.43 C ATOM 150 NZ LYS A 8 7.143 -8.086 -9.318 1.00 20.41 N ATOM 0 H LYS A 8 11.626 -7.127 -6.106 1.00 51.13 H new ATOM 0 HA LYS A 8 13.111 -9.141 -7.281 1.00 44.01 H new ATOM 0 HB2 LYS A 8 11.010 -10.150 -7.771 1.00 4.21 H new ATOM 0 HB3 LYS A 8 10.769 -9.229 -6.299 1.00 4.21 H new ATOM 0 HG2 LYS A 8 8.927 -8.458 -7.373 1.00 43.02 H new ATOM 0 HG3 LYS A 8 10.056 -7.346 -8.122 1.00 43.02 H new ATOM 0 HD2 LYS A 8 10.372 -9.022 -9.992 1.00 52.02 H new ATOM 0 HD3 LYS A 8 9.116 -10.005 -9.266 1.00 52.02 H new ATOM 0 HE2 LYS A 8 8.789 -7.145 -10.261 1.00 44.43 H new ATOM 0 HE3 LYS A 8 8.213 -8.586 -11.076 1.00 44.43 H new ATOM 0 HZ1 LYS A 8 6.338 -8.263 -9.952 1.00 20.41 H new ATOM 0 HZ2 LYS A 8 7.157 -8.805 -8.567 1.00 20.41 H new ATOM 0 HZ3 LYS A 8 7.047 -7.142 -8.892 1.00 20.41 H new ATOM 164 N ASP A 9 12.107 -6.887 -9.412 1.00 53.32 N ATOM 165 CA ASP A 9 12.231 -6.425 -10.790 1.00 33.21 C ATOM 166 C ASP A 9 13.597 -5.789 -11.029 1.00 74.21 C ATOM 167 O ASP A 9 14.092 -5.762 -12.156 1.00 73.20 O ATOM 168 CB ASP A 9 11.123 -5.422 -11.116 1.00 22.01 C ATOM 169 CG ASP A 9 10.928 -5.240 -12.608 1.00 75.33 C ATOM 170 OD1 ASP A 9 9.881 -5.682 -13.128 1.00 64.51 O ATOM 171 OD2 ASP A 9 11.820 -4.655 -13.256 1.00 61.13 O ATOM 0 H ASP A 9 11.700 -6.204 -8.774 1.00 53.32 H new ATOM 0 HA ASP A 9 12.133 -7.289 -11.447 1.00 33.21 H new ATOM 0 HB2 ASP A 9 10.188 -5.760 -10.669 1.00 22.01 H new ATOM 0 HB3 ASP A 9 11.363 -4.460 -10.664 1.00 22.01 H new ATOM 176 N PHE A 10 14.200 -5.277 -9.962 1.00 24.54 N ATOM 177 CA PHE A 10 15.508 -4.640 -10.056 1.00 3.55 C ATOM 178 C PHE A 10 16.573 -5.643 -10.487 1.00 64.41 C ATOM 179 O PHE A 10 17.255 -5.448 -11.494 1.00 25.10 O ATOM 180 CB PHE A 10 15.893 -4.017 -8.712 1.00 41.40 C ATOM 181 CG PHE A 10 16.020 -2.521 -8.759 1.00 53.32 C ATOM 182 CD1 PHE A 10 17.158 -1.893 -8.281 1.00 25.13 C ATOM 183 CD2 PHE A 10 15.000 -1.742 -9.282 1.00 35.14 C ATOM 184 CE1 PHE A 10 17.278 -0.517 -8.323 1.00 3.31 C ATOM 185 CE2 PHE A 10 15.114 -0.365 -9.327 1.00 31.51 C ATOM 186 CZ PHE A 10 16.254 0.248 -8.846 1.00 1.11 C ATOM 0 H PHE A 10 13.804 -5.291 -9.022 1.00 24.54 H new ATOM 0 HA PHE A 10 15.448 -3.855 -10.810 1.00 3.55 H new ATOM 0 HB2 PHE A 10 15.144 -4.287 -7.968 1.00 41.40 H new ATOM 0 HB3 PHE A 10 16.840 -4.444 -8.381 1.00 41.40 H new ATOM 0 HD1 PHE A 10 17.962 -2.486 -7.870 1.00 25.13 H new ATOM 0 HD2 PHE A 10 14.106 -2.216 -9.659 1.00 35.14 H new ATOM 0 HE1 PHE A 10 18.171 -0.040 -7.947 1.00 3.31 H new ATOM 0 HE2 PHE A 10 14.312 0.231 -9.738 1.00 31.51 H new ATOM 0 HZ PHE A 10 16.345 1.324 -8.879 1.00 1.11 H new