USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 115 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 4.254 -1.730 -1.819 1.00 75.41 N ATOM 26 CA LEU A 2 5.616 -2.224 -1.988 1.00 50.43 C ATOM 27 C LEU A 2 6.449 -1.250 -2.816 1.00 12.33 C ATOM 28 O LEU A 2 7.625 -1.495 -3.084 1.00 3.34 O ATOM 29 CB LEU A 2 5.602 -3.598 -2.659 1.00 62.31 C ATOM 30 CG LEU A 2 5.536 -3.599 -4.187 1.00 32.13 C ATOM 31 CD1 LEU A 2 5.714 -5.009 -4.728 1.00 33.10 C ATOM 32 CD2 LEU A 2 4.218 -3.005 -4.664 1.00 24.14 C ATOM 0 HA LEU A 2 6.069 -2.314 -1.001 1.00 50.43 H new ATOM 0 HB2 LEU A 2 6.498 -4.138 -2.354 1.00 62.31 H new ATOM 0 HB3 LEU A 2 4.747 -4.157 -2.278 1.00 62.31 H new ATOM 0 HG LEU A 2 6.349 -2.981 -4.567 1.00 32.13 H new ATOM 0 HD11 LEU A 2 5.664 -4.990 -5.817 1.00 33.10 H new ATOM 0 HD12 LEU A 2 6.683 -5.399 -4.416 1.00 33.10 H new ATOM 0 HD13 LEU A 2 4.923 -5.650 -4.340 1.00 33.10 H new ATOM 0 HD21 LEU A 2 4.188 -3.014 -5.754 1.00 24.14 H new ATOM 0 HD22 LEU A 2 3.390 -3.597 -4.274 1.00 24.14 H new ATOM 0 HD23 LEU A 2 4.131 -1.979 -4.307 1.00 24.14 H new ATOM 44 N PHE A 3 5.831 -0.143 -3.216 1.00 63.32 N ATOM 45 CA PHE A 3 6.516 0.869 -4.012 1.00 71.11 C ATOM 46 C PHE A 3 6.231 2.268 -3.474 1.00 40.13 C ATOM 47 O PHE A 3 7.150 3.011 -3.129 1.00 30.15 O ATOM 48 CB PHE A 3 6.083 0.775 -5.477 1.00 11.23 C ATOM 49 CG PHE A 3 6.737 -0.351 -6.224 1.00 62.14 C ATOM 50 CD1 PHE A 3 5.975 -1.258 -6.943 1.00 41.24 C ATOM 51 CD2 PHE A 3 8.114 -0.503 -6.209 1.00 3.12 C ATOM 52 CE1 PHE A 3 6.575 -2.296 -7.632 1.00 12.44 C ATOM 53 CE2 PHE A 3 8.720 -1.539 -6.895 1.00 53.45 C ATOM 54 CZ PHE A 3 7.949 -2.435 -7.609 1.00 33.43 C ATOM 0 H PHE A 3 4.858 0.076 -3.002 1.00 63.32 H new ATOM 0 HA PHE A 3 7.588 0.685 -3.945 1.00 71.11 H new ATOM 0 HB2 PHE A 3 5.001 0.649 -5.520 1.00 11.23 H new ATOM 0 HB3 PHE A 3 6.315 1.715 -5.977 1.00 11.23 H new ATOM 0 HD1 PHE A 3 4.900 -1.153 -6.966 1.00 41.24 H new ATOM 0 HD2 PHE A 3 8.722 0.197 -5.654 1.00 3.12 H new ATOM 0 HE1 PHE A 3 5.970 -2.997 -8.187 1.00 12.44 H new ATOM 0 HE2 PHE A 3 9.794 -1.647 -6.873 1.00 53.45 H new ATOM 0 HZ PHE A 3 8.420 -3.243 -8.149 1.00 33.43 H new ATOM 64 N ASP A 4 4.952 2.620 -3.407 1.00 50.55 N ATOM 65 CA ASP A 4 4.545 3.930 -2.912 1.00 35.04 C ATOM 66 C ASP A 4 5.176 4.217 -1.553 1.00 33.02 C ATOM 67 O ASP A 4 5.742 5.288 -1.333 1.00 33.04 O ATOM 68 CB ASP A 4 3.021 4.008 -2.807 1.00 34.33 C ATOM 69 CG ASP A 4 2.423 5.002 -3.782 1.00 41.34 C ATOM 70 OD1 ASP A 4 1.884 4.565 -4.821 1.00 23.21 O ATOM 71 OD2 ASP A 4 2.493 6.218 -3.507 1.00 44.22 O ATOM 0 H ASP A 4 4.179 2.017 -3.689 1.00 50.55 H new ATOM 0 HA ASP A 4 4.892 4.683 -3.620 1.00 35.04 H new ATOM 0 HB2 ASP A 4 2.596 3.021 -2.992 1.00 34.33 H new ATOM 0 HB3 ASP A 4 2.744 4.289 -1.791 1.00 34.33 H new ATOM 76 N LYS A 5 5.074 3.254 -0.643 1.00 73.45 N ATOM 77 CA LYS A 5 5.634 3.401 0.694 1.00 1.25 C ATOM 78 C LYS A 5 7.116 3.758 0.627 1.00 15.35 C ATOM 79 O LYS A 5 7.652 4.392 1.537 1.00 43.04 O ATOM 80 CB LYS A 5 5.446 2.110 1.494 1.00 35.00 C ATOM 81 CG LYS A 5 3.989 1.740 1.717 1.00 64.33 C ATOM 82 CD LYS A 5 3.261 2.802 2.523 1.00 20.54 C ATOM 83 CE LYS A 5 3.868 2.963 3.909 1.00 42.24 C ATOM 84 NZ LYS A 5 3.106 3.937 4.738 1.00 41.41 N ATOM 0 H LYS A 5 4.608 2.362 -0.808 1.00 73.45 H new ATOM 0 HA LYS A 5 5.105 4.212 1.195 1.00 1.25 H new ATOM 0 HB2 LYS A 5 5.944 1.293 0.972 1.00 35.00 H new ATOM 0 HB3 LYS A 5 5.937 2.217 2.461 1.00 35.00 H new ATOM 0 HG2 LYS A 5 3.494 1.610 0.754 1.00 64.33 H new ATOM 0 HG3 LYS A 5 3.931 0.784 2.237 1.00 64.33 H new ATOM 0 HD2 LYS A 5 3.302 3.754 1.994 1.00 20.54 H new ATOM 0 HD3 LYS A 5 2.209 2.533 2.614 1.00 20.54 H new ATOM 0 HE2 LYS A 5 3.888 1.996 4.411 1.00 42.24 H new ATOM 0 HE3 LYS A 5 4.902 3.295 3.816 1.00 42.24 H new ATOM 0 HZ1 LYS A 5 3.551 4.019 5.674 1.00 41.41 H new ATOM 0 HZ2 LYS A 5 3.108 4.866 4.271 1.00 41.41 H new ATOM 0 HZ3 LYS A 5 2.126 3.607 4.848 1.00 41.41 H new ATOM 98 N ILE A 6 7.770 3.349 -0.454 1.00 53.22 N ATOM 99 CA ILE A 6 9.188 3.629 -0.640 1.00 22.22 C ATOM 100 C ILE A 6 9.397 4.958 -1.356 1.00 42.54 C ATOM 101 O ILE A 6 10.350 5.684 -1.074 1.00 4.53 O ATOM 102 CB ILE A 6 9.882 2.512 -1.442 1.00 30.24 C ATOM 103 CG1 ILE A 6 9.755 1.174 -0.709 1.00 40.25 C ATOM 104 CG2 ILE A 6 11.345 2.858 -1.675 1.00 21.54 C ATOM 105 CD1 ILE A 6 8.462 0.446 -1.001 1.00 15.20 C ATOM 0 H ILE A 6 7.341 2.822 -1.215 1.00 53.22 H new ATOM 0 HA ILE A 6 9.632 3.681 0.354 1.00 22.22 H new ATOM 0 HB ILE A 6 9.392 2.422 -2.411 1.00 30.24 H new ATOM 0 HG12 ILE A 6 10.593 0.535 -0.988 1.00 40.25 H new ATOM 0 HG13 ILE A 6 9.830 1.348 0.364 1.00 40.25 H new ATOM 0 HG21 ILE A 6 11.822 2.059 -2.243 1.00 21.54 H new ATOM 0 HG22 ILE A 6 11.414 3.791 -2.234 1.00 21.54 H new ATOM 0 HG23 ILE A 6 11.849 2.972 -0.715 1.00 21.54 H new ATOM 0 HD11 ILE A 6 8.440 -0.493 -0.448 1.00 15.20 H new ATOM 0 HD12 ILE A 6 7.619 1.066 -0.696 1.00 15.20 H new ATOM 0 HD13 ILE A 6 8.394 0.240 -2.069 1.00 15.20 H new ATOM 117 N ARG A 7 8.499 5.272 -2.284 1.00 53.11 N ATOM 118 CA ARG A 7 8.584 6.515 -3.041 1.00 41.11 C ATOM 119 C ARG A 7 8.776 7.708 -2.108 1.00 61.55 C ATOM 120 O ARG A 7 9.678 8.522 -2.305 1.00 31.50 O ATOM 121 CB ARG A 7 7.323 6.711 -3.884 1.00 53.41 C ATOM 122 CG ARG A 7 7.574 6.643 -5.382 1.00 22.25 C ATOM 123 CD ARG A 7 7.793 5.211 -5.845 1.00 34.13 C ATOM 124 NE ARG A 7 7.187 4.959 -7.150 1.00 10.35 N ATOM 125 CZ ARG A 7 7.527 3.943 -7.934 1.00 64.21 C ATOM 126 NH1 ARG A 7 8.464 3.087 -7.547 1.00 53.45 N ATOM 127 NH2 ARG A 7 6.930 3.780 -9.108 1.00 5.31 N ATOM 0 H ARG A 7 7.704 4.682 -2.530 1.00 53.11 H new ATOM 0 HA ARG A 7 9.448 6.450 -3.702 1.00 41.11 H new ATOM 0 HB2 ARG A 7 6.592 5.949 -3.612 1.00 53.41 H new ATOM 0 HB3 ARG A 7 6.881 7.678 -3.642 1.00 53.41 H new ATOM 0 HG2 ARG A 7 6.726 7.073 -5.914 1.00 22.25 H new ATOM 0 HG3 ARG A 7 8.447 7.246 -5.634 1.00 22.25 H new ATOM 0 HD2 ARG A 7 8.862 5.006 -5.896 1.00 34.13 H new ATOM 0 HD3 ARG A 7 7.372 4.524 -5.111 1.00 34.13 H new ATOM 0 HE ARG A 7 6.463 5.599 -7.477 1.00 10.35 H new ATOM 0 HH11 ARG A 7 8.925 3.209 -6.645 1.00 53.45 H new ATOM 0 HH12 ARG A 7 8.723 2.307 -8.151 1.00 53.45 H new ATOM 0 HH21 ARG A 7 6.209 4.436 -9.409 1.00 5.31 H new ATOM 0 HH22 ARG A 7 7.192 2.999 -9.709 1.00 5.31 H new ATOM 141 N GLN A 8 7.922 7.803 -1.095 1.00 31.13 N ATOM 142 CA GLN A 8 7.997 8.896 -0.133 1.00 44.41 C ATOM 143 C GLN A 8 9.402 9.013 0.449 1.00 2.22 C ATOM 144 O GLN A 8 9.825 10.092 0.866 1.00 61.25 O ATOM 145 CB GLN A 8 6.982 8.686 0.991 1.00 22.45 C ATOM 146 CG GLN A 8 7.393 7.614 1.989 1.00 51.41 C ATOM 147 CD GLN A 8 6.390 7.450 3.114 1.00 24.31 C ATOM 148 OE1 GLN A 8 5.279 6.964 2.904 1.00 33.54 O ATOM 149 NE2 GLN A 8 6.779 7.855 4.318 1.00 60.34 N ATOM 0 H GLN A 8 7.170 7.137 -0.919 1.00 31.13 H new ATOM 0 HA GLN A 8 7.761 9.823 -0.656 1.00 44.41 H new ATOM 0 HB2 GLN A 8 6.838 9.628 1.520 1.00 22.45 H new ATOM 0 HB3 GLN A 8 6.020 8.416 0.555 1.00 22.45 H new ATOM 0 HG2 GLN A 8 7.508 6.663 1.469 1.00 51.41 H new ATOM 0 HG3 GLN A 8 8.366 7.868 2.409 1.00 51.41 H new ATOM 0 HE21 GLN A 8 7.710 8.252 4.446 1.00 60.34 H new ATOM 0 HE22 GLN A 8 6.147 7.769 5.114 1.00 60.34 H new ATOM 158 N VAL A 9 10.121 7.896 0.476 1.00 63.53 N ATOM 159 CA VAL A 9 11.479 7.873 1.006 1.00 21.54 C ATOM 160 C VAL A 9 12.488 8.323 -0.045 1.00 34.54 C ATOM 161 O VAL A 9 13.517 8.915 0.282 1.00 54.14 O ATOM 162 CB VAL A 9 11.864 6.466 1.502 1.00 1.14 C ATOM 163 CG1 VAL A 9 13.192 6.032 0.900 1.00 10.35 C ATOM 164 CG2 VAL A 9 11.923 6.435 3.022 1.00 12.12 C ATOM 0 H VAL A 9 9.786 6.994 0.137 1.00 63.53 H new ATOM 0 HA VAL A 9 11.502 8.566 1.847 1.00 21.54 H new ATOM 0 HB VAL A 9 11.098 5.763 1.176 1.00 1.14 H new ATOM 0 HG11 VAL A 9 13.447 5.036 1.262 1.00 10.35 H new ATOM 0 HG12 VAL A 9 13.110 6.013 -0.187 1.00 10.35 H new ATOM 0 HG13 VAL A 9 13.971 6.735 1.193 1.00 10.35 H new ATOM 0 HG21 VAL A 9 12.196 5.434 3.355 1.00 12.12 H new ATOM 0 HG22 VAL A 9 12.668 7.150 3.372 1.00 12.12 H new ATOM 0 HG23 VAL A 9 10.947 6.699 3.429 1.00 12.12 H new ATOM 174 N ILE A 10 12.185 8.038 -1.307 1.00 23.22 N ATOM 175 CA ILE A 10 13.065 8.415 -2.406 1.00 70.12 C ATOM 176 C ILE A 10 13.232 9.929 -2.482 1.00 25.42 C ATOM 177 O ILE A 10 14.347 10.445 -2.399 1.00 20.12 O ATOM 178 CB ILE A 10 12.531 7.901 -3.756 1.00 70.32 C ATOM 179 CG1 ILE A 10 12.224 6.404 -3.671 1.00 53.22 C ATOM 180 CG2 ILE A 10 13.536 8.179 -4.864 1.00 22.52 C ATOM 181 CD1 ILE A 10 11.806 5.797 -4.992 1.00 44.14 C ATOM 0 H ILE A 10 11.338 7.548 -1.593 1.00 23.22 H new ATOM 0 HA ILE A 10 14.033 7.954 -2.208 1.00 70.12 H new ATOM 0 HB ILE A 10 11.607 8.430 -3.990 1.00 70.32 H new ATOM 0 HG12 ILE A 10 13.107 5.881 -3.303 1.00 53.22 H new ATOM 0 HG13 ILE A 10 11.431 6.245 -2.940 1.00 53.22 H new ATOM 0 HG21 ILE A 10 13.144 7.810 -5.812 1.00 22.52 H new ATOM 0 HG22 ILE A 10 13.710 9.253 -4.937 1.00 22.52 H new ATOM 0 HG23 ILE A 10 14.475 7.674 -4.638 1.00 22.52 H new ATOM 0 HD11 ILE A 10 11.604 4.734 -4.857 1.00 44.14 H new ATOM 0 HD12 ILE A 10 10.905 6.294 -5.352 1.00 44.14 H new ATOM 0 HD13 ILE A 10 12.607 5.924 -5.721 1.00 44.14 H new ATOM 193 N ARG A 11 12.117 10.635 -2.638 1.00 65.20 N ATOM 194 CA ARG A 11 12.140 12.090 -2.724 1.00 65.00 C ATOM 195 C ARG A 11 12.985 12.551 -3.908 1.00 5.31 C ATOM 196 O ARG A 11 13.579 13.630 -3.879 1.00 32.35 O ATOM 197 CB ARG A 11 12.688 12.690 -1.428 1.00 4.11 C ATOM 198 CG ARG A 11 11.884 12.313 -0.194 1.00 64.25 C ATOM 199 CD ARG A 11 10.411 12.650 -0.365 1.00 5.21 C ATOM 200 NE ARG A 11 10.201 14.075 -0.608 1.00 32.24 N ATOM 201 CZ ARG A 11 10.262 14.999 0.344 1.00 13.43 C ATOM 202 NH1 ARG A 11 10.526 14.651 1.596 1.00 60.41 N ATOM 203 NH2 ARG A 11 10.058 16.276 0.045 1.00 64.01 N ATOM 0 H ARG A 11 11.187 10.223 -2.707 1.00 65.20 H new ATOM 0 HA ARG A 11 11.117 12.437 -2.873 1.00 65.00 H new ATOM 0 HB2 ARG A 11 13.719 12.362 -1.294 1.00 4.11 H new ATOM 0 HB3 ARG A 11 12.708 13.776 -1.520 1.00 4.11 H new ATOM 0 HG2 ARG A 11 11.994 11.246 0.002 1.00 64.25 H new ATOM 0 HG3 ARG A 11 12.280 12.839 0.675 1.00 64.25 H new ATOM 0 HD2 ARG A 11 10.002 12.076 -1.196 1.00 5.21 H new ATOM 0 HD3 ARG A 11 9.864 12.350 0.529 1.00 5.21 H new ATOM 0 HE ARG A 11 9.996 14.377 -1.561 1.00 32.24 H new ATOM 0 HH11 ARG A 11 10.683 13.671 1.831 1.00 60.41 H new ATOM 0 HH12 ARG A 11 10.572 15.363 2.324 1.00 60.41 H new ATOM 0 HH21 ARG A 11 9.854 16.548 -0.917 1.00 64.01 H new ATOM 0 HH22 ARG A 11 10.105 16.985 0.777 1.00 64.01 H new ATOM 217 N LYS A 12 13.036 11.727 -4.949 1.00 1.22 N ATOM 218 CA LYS A 12 13.807 12.049 -6.144 1.00 2.34 C ATOM 219 C LYS A 12 13.008 11.744 -7.406 1.00 74.31 C ATOM 220 O LYS A 12 12.835 10.583 -7.778 1.00 23.54 O ATOM 221 CB LYS A 12 15.120 11.263 -6.156 1.00 30.12 C ATOM 222 CG LYS A 12 16.288 12.019 -5.546 1.00 53.10 C ATOM 223 CD LYS A 12 16.337 11.846 -4.037 1.00 50.32 C ATOM 224 CE LYS A 12 17.671 12.304 -3.467 1.00 71.52 C ATOM 225 NZ LYS A 12 17.827 11.913 -2.039 1.00 32.14 N ATOM 0 H LYS A 12 12.552 10.830 -4.989 1.00 1.22 H new ATOM 0 HA LYS A 12 14.029 13.116 -6.126 1.00 2.34 H new ATOM 0 HB2 LYS A 12 14.979 10.329 -5.612 1.00 30.12 H new ATOM 0 HB3 LYS A 12 15.366 10.999 -7.185 1.00 30.12 H new ATOM 0 HG2 LYS A 12 17.221 11.664 -5.984 1.00 53.10 H new ATOM 0 HG3 LYS A 12 16.204 13.078 -5.789 1.00 53.10 H new ATOM 0 HD2 LYS A 12 15.529 12.416 -3.578 1.00 50.32 H new ATOM 0 HD3 LYS A 12 16.172 10.799 -3.784 1.00 50.32 H new ATOM 0 HE2 LYS A 12 18.483 11.873 -4.052 1.00 71.52 H new ATOM 0 HE3 LYS A 12 17.752 13.387 -3.558 1.00 71.52 H new ATOM 0 HZ1 LYS A 12 18.748 12.243 -1.687 1.00 32.14 H new ATOM 0 HZ2 LYS A 12 17.067 12.345 -1.476 1.00 32.14 H new ATOM 0 HZ3 LYS A 12 17.775 10.878 -1.955 1.00 32.14 H new