USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 109 hydrogens (26 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 NoAdj-H: A 5 DBU H2 : A 5 DBU N : A 4 ASP C :(H bumps) USER MOD NoAdj-H: A 5 DBU H : A 5 DBU N : A 4 ASP C :(H bumps) USER MOD NoAdj-H: A 12 DBB HB2 : A 12 DBB CB : A 6 CYS SG :(H bumps) USER MOD NoAdj-H: A 12 DBB H1 : A 12 DBB N : A 11 GLY C :(H bumps) USER MOD NoAdj-H: A 12 DBB H : A 12 DBB N : A 11 GLY C :(H bumps) USER MOD NoAdj-H: A 13 DAL HB3 : A 13 DAL CB : A 19 CYS SG :(H bumps) USER MOD NoAdj-H: A 13 DAL HB1 : A 13 DAL CB : A 19 CYS SG :(H bumps) USER MOD NoAdj-H: A 13 DAL H : A 13 DAL N : A 12 DBB C :(H bumps) USER MOD NoAdj-H: A 16 DBB HB3 : A 16 DBB CB : A 20 CYS SG :(H bumps) USER MOD NoAdj-H: A 16 DBB H1 : A 16 DBB N : A 15 GLN C :(H bumps) USER MOD NoAdj-H: A 18 DBU H2 : A 18 DBU N : A 17 GLY C :(H bumps) USER MOD NoAdj-H: A 18 DBU H : A 18 DBU N : A 17 GLY C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.361 2.178 2.384 1.00 0.00 N ATOM 2 CA GLY A 1 3.554 2.353 3.262 1.00 0.00 C ATOM 3 C GLY A 1 4.822 2.076 2.462 1.00 0.00 C ATOM 4 O GLY A 1 5.696 2.936 2.346 1.00 0.00 O ATOM 0 H1 GLY A 1 1.497 2.367 2.931 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.418 2.842 1.585 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.336 1.203 2.023 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.578 3.367 3.662 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.494 1.676 4.114 1.00 0.00 H new ATOM 10 N ARG A 2 4.916 0.871 1.909 1.00 0.00 N ATOM 11 CA ARG A 2 6.083 0.496 1.122 1.00 0.00 C ATOM 12 C ARG A 2 6.139 1.308 -0.166 1.00 0.00 C ATOM 13 O ARG A 2 5.107 1.661 -0.733 1.00 0.00 O ATOM 14 CB ARG A 2 6.034 -0.995 0.784 1.00 0.00 C ATOM 15 CG ARG A 2 6.197 -1.814 2.067 1.00 0.00 C ATOM 16 CD ARG A 2 6.137 -3.305 1.732 1.00 0.00 C ATOM 17 NE ARG A 2 4.805 -3.663 1.258 1.00 0.00 N ATOM 18 CZ ARG A 2 3.823 -3.937 2.111 1.00 0.00 C ATOM 19 NH1 ARG A 2 4.043 -3.890 3.396 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 2.639 -4.256 1.663 1.00 0.00 N ATOM 0 H ARG A 2 4.205 0.144 1.990 1.00 0.00 H new ATOM 0 HA ARG A 2 6.976 0.703 1.712 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.087 -1.239 0.302 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.825 -1.245 0.077 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.147 -1.576 2.545 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.410 -1.558 2.777 1.00 0.00 H new ATOM 0 HD2 ARG A 2 6.878 -3.544 0.969 1.00 0.00 H new ATOM 0 HD3 ARG A 2 6.387 -3.894 2.615 1.00 0.00 H new ATOM 0 HE ARG A 2 4.624 -3.704 0.255 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.969 -3.643 3.746 1.00 0.00 H new ATOM 0 HH12 ARG A 2 3.289 -4.100 4.050 1.00 0.00 H new ATOM 0 HH21 ARG A 2 2.467 -4.295 0.658 1.00 0.00 H new ATOM 0 HH22 ARG A 2 1.886 -4.466 2.318 1.00 0.00 H new ATOM 34 N ILE A 3 7.354 1.604 -0.619 1.00 0.00 N ATOM 35 CA ILE A 3 7.534 2.381 -1.838 1.00 0.00 C ATOM 36 C ILE A 3 7.180 3.847 -1.599 1.00 0.00 C ATOM 37 O ILE A 3 7.550 4.720 -2.384 1.00 0.00 O ATOM 38 CB ILE A 3 6.647 1.818 -2.950 1.00 0.00 C ATOM 39 CG1 ILE A 3 6.925 0.322 -3.112 1.00 0.00 C ATOM 40 CG2 ILE A 3 6.955 2.538 -4.264 1.00 0.00 C ATOM 41 CD1 ILE A 3 8.392 0.113 -3.491 1.00 0.00 C ATOM 0 H ILE A 3 8.221 1.320 -0.164 1.00 0.00 H new ATOM 0 HA ILE A 3 8.580 2.315 -2.136 1.00 0.00 H new ATOM 0 HB ILE A 3 5.599 1.969 -2.691 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.700 -0.203 -2.184 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.276 -0.098 -3.881 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.323 2.136 -5.056 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.760 3.604 -4.149 1.00 0.00 H new ATOM 0 HG23 ILE A 3 8.003 2.387 -4.525 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.590 -0.953 -3.606 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.602 0.625 -4.430 1.00 0.00 H new ATOM 0 HD13 ILE A 3 9.032 0.518 -2.707 1.00 0.00 H new ATOM 53 N ASP A 4 6.467 4.114 -0.506 1.00 0.00 N ATOM 54 CA ASP A 4 6.076 5.480 -0.176 1.00 0.00 C ATOM 55 C ASP A 4 7.309 6.336 0.089 1.00 0.00 C ATOM 56 O ASP A 4 7.374 7.493 -0.326 1.00 0.00 O ATOM 57 CB ASP A 4 5.175 5.481 1.060 1.00 0.00 C ATOM 58 CG ASP A 4 4.531 6.853 1.232 1.00 0.00 C ATOM 59 OD1 ASP A 4 4.468 7.584 0.256 1.00 0.00 O ATOM 60 OD2 ASP A 4 4.111 7.154 2.338 1.00 0.00 O1- ATOM 0 H ASP A 4 6.151 3.408 0.160 1.00 0.00 H new ATOM 0 HA ASP A 4 5.530 5.899 -1.021 1.00 0.00 H new ATOM 0 HB2 ASP A 4 4.404 4.718 0.959 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.758 5.230 1.946 1.00 0.00 H new HETATM 65 N DBU A 5 8.284 5.758 0.782 1.00 0.00 N HETATM 66 CA DBU A 5 9.476 6.443 1.092 1.00 0.00 C HETATM 67 CB DBU A 5 9.670 7.525 1.958 1.00 0.00 C HETATM 68 CG DBU A 5 8.577 8.189 2.760 1.00 0.00 C HETATM 69 C DBU A 5 10.624 5.835 0.323 1.00 0.00 C HETATM 70 O DBU A 5 11.546 6.525 -0.111 1.00 0.00 O HETATM 0 HG3 DBU A 5 7.820 8.587 2.084 1.00 0.00 H new HETATM 0 HG2 DBU A 5 8.120 7.458 3.427 1.00 0.00 H new HETATM 0 HG1 DBU A 5 9.001 9.002 3.349 1.00 0.00 H new HETATM 0 HB DBU A 5 10.682 7.916 2.061 1.00 0.00 H new ATOM 76 N CYS A 6 10.564 4.519 0.149 1.00 0.00 N ATOM 77 CA CYS A 6 11.607 3.808 -0.580 1.00 0.00 C ATOM 78 C CYS A 6 11.066 3.285 -1.908 1.00 0.00 C ATOM 79 O CYS A 6 10.581 2.158 -2.000 1.00 0.00 O ATOM 80 CB CYS A 6 12.146 2.650 0.268 1.00 0.00 C ATOM 81 SG CYS A 6 12.577 1.245 -0.796 1.00 0.00 S ATOM 0 H CYS A 6 9.811 3.927 0.500 1.00 0.00 H new ATOM 0 HA CYS A 6 12.423 4.501 -0.788 1.00 0.00 H new ATOM 0 HB2 CYS A 6 13.024 2.976 0.826 1.00 0.00 H new ATOM 0 HB3 CYS A 6 11.398 2.346 1.000 1.00 0.00 H new ATOM 86 N PRO A 7 11.144 4.091 -2.927 1.00 0.00 N ATOM 87 CA PRO A 7 10.664 3.721 -4.286 1.00 0.00 C ATOM 88 C PRO A 7 11.606 2.729 -4.955 1.00 0.00 C ATOM 89 O PRO A 7 11.300 2.177 -6.012 1.00 0.00 O ATOM 90 CB PRO A 7 10.642 5.052 -5.039 1.00 0.00 C ATOM 91 CG PRO A 7 11.650 5.911 -4.351 1.00 0.00 C ATOM 92 CD PRO A 7 11.703 5.450 -2.893 1.00 0.00 C ATOM 0 HA PRO A 7 9.691 3.230 -4.267 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.895 4.913 -6.090 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.651 5.506 -5.007 1.00 0.00 H new ATOM 0 HG2 PRO A 7 12.628 5.813 -4.823 1.00 0.00 H new ATOM 0 HG3 PRO A 7 11.369 6.962 -4.414 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.724 5.452 -2.511 1.00 0.00 H new ATOM 0 HD3 PRO A 7 11.120 6.105 -2.246 1.00 0.00 H new ATOM 100 N ALA A 8 12.757 2.512 -4.328 1.00 0.00 N ATOM 101 CA ALA A 8 13.747 1.591 -4.866 1.00 0.00 C ATOM 102 C ALA A 8 13.194 0.172 -4.893 1.00 0.00 C ATOM 103 O ALA A 8 13.450 -0.585 -5.830 1.00 0.00 O ATOM 104 CB ALA A 8 15.019 1.632 -4.018 1.00 0.00 C ATOM 0 H ALA A 8 13.025 2.959 -3.451 1.00 0.00 H new ATOM 0 HA ALA A 8 13.985 1.897 -5.885 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.753 0.939 -4.429 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.429 2.642 -4.026 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.783 1.344 -2.994 1.00 0.00 H new ATOM 110 N GLY A 9 12.436 -0.184 -3.861 1.00 0.00 N ATOM 111 CA GLY A 9 11.858 -1.518 -3.789 1.00 0.00 C ATOM 112 C GLY A 9 10.922 -1.662 -2.600 1.00 0.00 C ATOM 113 O GLY A 9 11.039 -0.936 -1.612 1.00 0.00 O ATOM 0 H GLY A 9 12.211 0.424 -3.074 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.313 -1.728 -4.709 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.656 -2.257 -3.715 1.00 0.00 H new ATOM 117 N GLY A 10 10.004 -2.622 -2.692 1.00 0.00 N ATOM 118 CA GLY A 10 9.074 -2.862 -1.602 1.00 0.00 C ATOM 119 C GLY A 10 9.869 -3.124 -0.338 1.00 0.00 C ATOM 120 O GLY A 10 9.393 -2.910 0.777 1.00 0.00 O ATOM 0 H GLY A 10 9.888 -3.235 -3.499 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.420 -2.001 -1.466 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.435 -3.715 -1.831 1.00 0.00 H new ATOM 124 N GLY A 11 11.104 -3.568 -0.539 1.00 0.00 N ATOM 125 CA GLY A 11 12.003 -3.840 0.566 1.00 0.00 C ATOM 126 C GLY A 11 12.748 -2.571 0.948 1.00 0.00 C ATOM 127 O GLY A 11 13.975 -2.558 1.016 1.00 0.00 O ATOM 0 H GLY A 11 11.503 -3.746 -1.461 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.440 -4.214 1.421 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.712 -4.619 0.286 1.00 0.00 H new HETATM 131 N DBB A 12 11.985 -1.502 1.168 1.00 0.00 N HETATM 132 CA DBB A 12 12.551 -0.203 1.534 1.00 0.00 C HETATM 133 C DBB A 12 13.305 -0.275 2.865 1.00 0.00 C HETATM 134 O DBB A 12 13.153 0.600 3.718 1.00 0.00 O HETATM 135 CB DBB A 12 13.498 0.290 0.435 1.00 0.00 C HETATM 136 CG DBB A 12 14.546 1.226 1.033 1.00 0.00 C HETATM 0 HG3 DBB A 12 14.050 2.082 1.491 1.00 0.00 H new HETATM 0 HG2 DBB A 12 15.121 0.692 1.790 1.00 0.00 H new HETATM 0 HG1 DBB A 12 15.216 1.573 0.246 1.00 0.00 H new HETATM 0 HB3 DBB A 12 13.987 -0.559 -0.044 1.00 0.00 H new HETATM 0 HA DBB A 12 11.724 0.498 1.646 1.00 0.00 H new HETATM 143 N DAL A 13 14.133 -1.303 3.025 1.00 0.00 N HETATM 144 CA DAL A 13 14.918 -1.464 4.239 1.00 0.00 C HETATM 145 CB DAL A 13 14.025 -1.312 5.470 1.00 0.00 C HETATM 146 C DAL A 13 16.044 -0.416 4.269 1.00 0.00 C HETATM 147 O DAL A 13 15.764 0.782 4.325 1.00 0.00 O HETATM 0 HB2 DAL A 13 13.243 -2.071 5.448 1.00 0.00 H new HETATM 0 HA DAL A 13 15.357 -2.462 4.250 1.00 0.00 H new HETATM 0 H2 DAL A 13 14.584 -1.376 2.113 1.00 0.00 H new ATOM 152 N GLU A 14 17.311 -0.849 4.221 1.00 0.00 N ATOM 153 CA GLU A 14 18.420 0.096 4.236 1.00 0.00 C ATOM 154 C GLU A 14 18.553 0.782 2.879 1.00 0.00 C ATOM 155 O GLU A 14 19.372 1.683 2.707 1.00 0.00 O ATOM 156 CB GLU A 14 19.721 -0.632 4.574 1.00 0.00 C ATOM 157 CG GLU A 14 19.671 -1.120 6.023 1.00 0.00 C ATOM 158 CD GLU A 14 20.927 -1.920 6.350 1.00 0.00 C ATOM 159 OE1 GLU A 14 21.769 -2.043 5.476 1.00 0.00 O ATOM 160 OE2 GLU A 14 21.029 -2.397 7.468 1.00 0.00 O1- ATOM 0 H GLU A 14 17.584 -1.831 4.172 1.00 0.00 H new ATOM 0 HA GLU A 14 18.222 0.852 4.996 1.00 0.00 H new ATOM 0 HB2 GLU A 14 19.864 -1.476 3.899 1.00 0.00 H new ATOM 0 HB3 GLU A 14 20.571 0.036 4.433 1.00 0.00 H new ATOM 0 HG2 GLU A 14 19.586 -0.269 6.699 1.00 0.00 H new ATOM 0 HG3 GLU A 14 18.786 -1.738 6.176 1.00 0.00 H new ATOM 167 N GLN A 15 17.742 0.346 1.919 1.00 0.00 N ATOM 168 CA GLN A 15 17.779 0.925 0.581 1.00 0.00 C ATOM 169 C GLN A 15 17.162 2.321 0.586 1.00 0.00 C ATOM 170 O GLN A 15 17.222 3.037 -0.413 1.00 0.00 O ATOM 171 CB GLN A 15 17.026 0.026 -0.411 1.00 0.00 C ATOM 172 CG GLN A 15 17.791 -1.287 -0.586 1.00 0.00 C ATOM 173 CD GLN A 15 17.016 -2.221 -1.510 1.00 0.00 C ATOM 174 OE1 GLN A 15 15.901 -2.632 -1.186 1.00 0.00 O ATOM 175 NE2 GLN A 15 17.543 -2.584 -2.647 1.00 0.00 N ATOM 0 H GLN A 15 17.057 -0.400 2.041 1.00 0.00 H new ATOM 0 HA GLN A 15 18.821 1.002 0.270 1.00 0.00 H new ATOM 0 HB2 GLN A 15 16.018 -0.173 -0.046 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.923 0.531 -1.371 1.00 0.00 H new ATOM 0 HG2 GLN A 15 18.780 -1.089 -1.000 1.00 0.00 H new ATOM 0 HG3 GLN A 15 17.941 -1.762 0.383 1.00 0.00 H new ATOM 0 HE21 GLN A 15 18.466 -2.242 -2.913 1.00 0.00 H new ATOM 0 HE22 GLN A 15 17.031 -3.209 -3.270 1.00 0.00 H new HETATM 184 N DBB A 16 16.562 2.701 1.713 1.00 0.00 N HETATM 185 CA DBB A 16 15.935 4.016 1.819 1.00 0.00 C HETATM 186 C DBB A 16 14.617 3.935 2.583 1.00 0.00 C HETATM 187 O DBB A 16 14.437 3.072 3.442 1.00 0.00 O HETATM 188 CB DBB A 16 16.873 4.995 2.525 1.00 0.00 C HETATM 189 CG DBB A 16 16.714 6.383 1.904 1.00 0.00 C HETATM 0 HG3 DBB A 16 16.964 6.338 0.844 1.00 0.00 H new HETATM 0 HG2 DBB A 16 15.683 6.717 2.020 1.00 0.00 H new HETATM 0 HG1 DBB A 16 17.381 7.084 2.405 1.00 0.00 H new HETATM 0 HB2 DBB A 16 17.906 4.658 2.432 1.00 0.00 H new HETATM 0 HA DBB A 16 15.732 4.371 0.809 1.00 0.00 H new HETATM 0 H DBB A 16 16.109 1.885 2.125 1.00 0.00 H new ATOM 196 N GLY A 17 13.700 4.842 2.261 1.00 0.00 N ATOM 197 CA GLY A 17 12.400 4.875 2.920 1.00 0.00 C ATOM 198 C GLY A 17 11.955 3.474 3.327 1.00 0.00 C ATOM 199 O GLY A 17 12.403 2.480 2.759 1.00 0.00 O ATOM 0 H GLY A 17 13.833 5.561 1.550 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.452 5.514 3.802 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.661 5.315 2.251 1.00 0.00 H new HETATM 203 N DBU A 18 11.074 3.405 4.318 1.00 0.00 N HETATM 204 CA DBU A 18 10.607 2.153 4.764 1.00 0.00 C HETATM 205 CB DBU A 18 9.735 1.257 4.133 1.00 0.00 C HETATM 206 CG DBU A 18 9.091 1.471 2.785 1.00 0.00 C HETATM 207 C DBU A 18 11.202 1.850 6.118 1.00 0.00 C HETATM 208 O DBU A 18 10.501 1.547 7.083 1.00 0.00 O HETATM 0 HG3 DBU A 18 8.480 2.373 2.813 1.00 0.00 H new HETATM 0 HG2 DBU A 18 9.865 1.580 2.025 1.00 0.00 H new HETATM 0 HG1 DBU A 18 8.462 0.614 2.542 1.00 0.00 H new HETATM 0 HB DBU A 18 9.503 0.330 4.658 1.00 0.00 H new ATOM 214 N CYS A 19 12.527 1.932 6.185 1.00 0.00 N ATOM 215 CA CYS A 19 13.233 1.664 7.433 1.00 0.00 C ATOM 216 C CYS A 19 14.600 2.348 7.448 1.00 0.00 C ATOM 217 O CYS A 19 15.090 2.740 8.507 1.00 0.00 O ATOM 218 CB CYS A 19 13.405 0.156 7.611 1.00 0.00 C ATOM 219 SG CYS A 19 14.895 -0.394 6.757 1.00 0.00 S ATOM 0 H CYS A 19 13.128 2.179 5.399 1.00 0.00 H new ATOM 0 HA CYS A 19 12.643 2.066 8.257 1.00 0.00 H new ATOM 0 HB2 CYS A 19 13.471 -0.089 8.671 1.00 0.00 H new ATOM 0 HB3 CYS A 19 12.534 -0.368 7.216 1.00 0.00 H new ATOM 224 N CYS A 20 15.212 2.489 6.274 1.00 0.00 N ATOM 225 CA CYS A 20 16.521 3.128 6.184 1.00 0.00 C ATOM 226 C CYS A 20 16.526 4.444 6.957 1.00 0.00 C ATOM 227 O CYS A 20 17.606 4.946 7.226 1.00 0.00 O ATOM 228 CB CYS A 20 16.882 3.393 4.718 1.00 0.00 C ATOM 229 SG CYS A 20 16.446 5.094 4.282 1.00 0.00 S ATOM 230 OXT CYS A 20 15.451 4.929 7.268 1.00 0.00 O ATOM 0 H CYS A 20 14.828 2.174 5.383 1.00 0.00 H new ATOM 0 HA CYS A 20 17.261 2.457 6.620 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.948 3.229 4.560 1.00 0.00 H new ATOM 0 HB3 CYS A 20 16.352 2.694 4.071 1.00 0.00 H new TER 235 CYS A 20