USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=1 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 H : A 12 DBB N : A 11 GLY C :(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 HB2 : 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 16 DBB H : 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+ -173:sc= -0.202 (180deg=-0.213) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.191 3.624 8.518 1.00 0.00 N ATOM 2 CA GLY A 1 15.128 3.946 7.524 1.00 0.00 C ATOM 3 C GLY A 1 15.390 3.180 6.232 1.00 0.00 C ATOM 4 O GLY A 1 14.608 3.257 5.284 1.00 0.00 O ATOM 0 H1 GLY A 1 15.950 4.051 9.435 1.00 0.00 H new ATOM 0 H2 GLY A 1 16.265 2.592 8.625 1.00 0.00 H new ATOM 0 H3 GLY A 1 17.101 4.004 8.188 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.149 3.681 7.924 1.00 0.00 H new ATOM 0 HA3 GLY A 1 15.112 5.018 7.327 1.00 0.00 H new ATOM 10 N ARG A 2 16.497 2.446 6.199 1.00 0.00 N ATOM 11 CA ARG A 2 16.854 1.675 5.017 1.00 0.00 C ATOM 12 C ARG A 2 15.893 0.506 4.821 1.00 0.00 C ATOM 13 O ARG A 2 15.810 -0.067 3.735 1.00 0.00 O ATOM 14 CB ARG A 2 18.294 1.173 5.137 1.00 0.00 C ATOM 15 CG ARG A 2 18.703 0.470 3.842 1.00 0.00 C ATOM 16 CD ARG A 2 20.222 0.290 3.820 1.00 0.00 C ATOM 17 NE ARG A 2 20.624 -0.473 2.645 1.00 0.00 N ATOM 18 CZ ARG A 2 21.883 -0.463 2.215 1.00 0.00 C ATOM 19 NH1 ARG A 2 22.779 0.253 2.838 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 22.223 -1.174 1.175 1.00 0.00 N ATOM 0 H ARG A 2 17.158 2.370 6.972 1.00 0.00 H new ATOM 0 HA ARG A 2 16.778 2.322 4.143 1.00 0.00 H new ATOM 0 HB2 ARG A 2 18.965 2.008 5.337 1.00 0.00 H new ATOM 0 HB3 ARG A 2 18.381 0.486 5.979 1.00 0.00 H new ATOM 0 HG2 ARG A 2 18.210 -0.499 3.770 1.00 0.00 H new ATOM 0 HG3 ARG A 2 18.383 1.056 2.980 1.00 0.00 H new ATOM 0 HD2 ARG A 2 20.710 1.264 3.814 1.00 0.00 H new ATOM 0 HD3 ARG A 2 20.547 -0.224 4.725 1.00 0.00 H new ATOM 0 HE ARG A 2 19.928 -1.024 2.143 1.00 0.00 H new ATOM 0 HH11 ARG A 2 22.514 0.804 3.654 1.00 0.00 H new ATOM 0 HH12 ARG A 2 23.744 0.261 2.509 1.00 0.00 H new ATOM 0 HH21 ARG A 2 21.524 -1.737 0.692 1.00 0.00 H new ATOM 0 HH22 ARG A 2 23.188 -1.166 0.845 1.00 0.00 H new ATOM 34 N ILE A 3 15.166 0.164 5.875 1.00 0.00 N ATOM 35 CA ILE A 3 14.208 -0.930 5.805 1.00 0.00 C ATOM 36 C ILE A 3 12.783 -0.392 5.726 1.00 0.00 C ATOM 37 O ILE A 3 11.819 -1.157 5.719 1.00 0.00 O ATOM 38 CB ILE A 3 14.350 -1.817 7.036 1.00 0.00 C ATOM 39 CG1 ILE A 3 15.818 -2.211 7.190 1.00 0.00 C ATOM 40 CG2 ILE A 3 13.494 -3.074 6.862 1.00 0.00 C ATOM 41 CD1 ILE A 3 16.257 -3.026 5.975 1.00 0.00 C ATOM 0 H ILE A 3 15.220 0.625 6.783 1.00 0.00 H new ATOM 0 HA ILE A 3 14.412 -1.513 4.907 1.00 0.00 H new ATOM 0 HB ILE A 3 14.016 -1.279 7.924 1.00 0.00 H new ATOM 0 HG12 ILE A 3 16.437 -1.319 7.286 1.00 0.00 H new ATOM 0 HG13 ILE A 3 15.956 -2.794 8.101 1.00 0.00 H new ATOM 0 HG21 ILE A 3 13.596 -3.708 7.743 1.00 0.00 H new ATOM 0 HG22 ILE A 3 12.449 -2.789 6.739 1.00 0.00 H new ATOM 0 HG23 ILE A 3 13.827 -3.622 5.980 1.00 0.00 H new ATOM 0 HD11 ILE A 3 17.304 -3.307 6.085 1.00 0.00 H new ATOM 0 HD12 ILE A 3 15.646 -3.925 5.900 1.00 0.00 H new ATOM 0 HD13 ILE A 3 16.135 -2.428 5.072 1.00 0.00 H new ATOM 53 N ASP A 4 12.658 0.931 5.667 1.00 0.00 N ATOM 54 CA ASP A 4 11.344 1.561 5.592 1.00 0.00 C ATOM 55 C ASP A 4 10.652 1.194 4.282 1.00 0.00 C ATOM 56 O ASP A 4 11.286 1.139 3.229 1.00 0.00 O ATOM 57 CB ASP A 4 11.488 3.082 5.688 1.00 0.00 C ATOM 58 CG ASP A 4 11.717 3.496 7.138 1.00 0.00 C ATOM 59 OD1 ASP A 4 11.459 2.686 8.013 1.00 0.00 O ATOM 60 OD2 ASP A 4 12.148 4.617 7.353 1.00 0.00 O1- ATOM 0 H ASP A 4 13.443 1.582 5.670 1.00 0.00 H new ATOM 0 HA ASP A 4 10.739 1.202 6.424 1.00 0.00 H new ATOM 0 HB2 ASP A 4 12.322 3.416 5.070 1.00 0.00 H new ATOM 0 HB3 ASP A 4 10.591 3.565 5.301 1.00 0.00 H new HETATM 65 N DBU A 5 9.347 0.947 4.355 1.00 0.00 N HETATM 66 CA DBU A 5 8.604 0.596 3.207 1.00 0.00 C HETATM 67 CB DBU A 5 7.464 1.217 2.683 1.00 0.00 C HETATM 68 CG DBU A 5 6.795 2.430 3.284 1.00 0.00 C HETATM 69 C DBU A 5 9.216 -0.615 2.542 1.00 0.00 C HETATM 70 O DBU A 5 9.353 -1.679 3.145 1.00 0.00 O HETATM 0 HG3 DBU A 5 6.469 2.201 4.298 1.00 0.00 H new HETATM 0 HG2 DBU A 5 7.501 3.260 3.309 1.00 0.00 H new HETATM 0 HG1 DBU A 5 5.931 2.706 2.679 1.00 0.00 H new HETATM 0 HB DBU A 5 7.029 0.795 1.777 1.00 0.00 H new ATOM 76 N CYS A 6 9.587 -0.450 1.277 1.00 0.00 N ATOM 77 CA CYS A 6 10.194 -1.540 0.519 1.00 0.00 C ATOM 78 C CYS A 6 10.884 -2.525 1.455 1.00 0.00 C ATOM 79 O CYS A 6 12.062 -2.372 1.786 1.00 0.00 O ATOM 80 CB CYS A 6 11.205 -0.974 -0.481 1.00 0.00 C ATOM 81 SG CYS A 6 12.640 -0.321 0.399 1.00 0.00 S ATOM 0 H CYS A 6 9.480 0.421 0.757 1.00 0.00 H new ATOM 0 HA CYS A 6 9.409 -2.069 -0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 6 11.517 -1.753 -1.176 1.00 0.00 H new ATOM 0 HB3 CYS A 6 10.741 -0.186 -1.074 1.00 0.00 H new ATOM 86 N PRO A 7 10.174 -3.530 1.886 1.00 0.00 N ATOM 87 CA PRO A 7 10.717 -4.568 2.809 1.00 0.00 C ATOM 88 C PRO A 7 11.821 -5.394 2.155 1.00 0.00 C ATOM 89 O PRO A 7 11.770 -5.680 0.959 1.00 0.00 O ATOM 90 CB PRO A 7 9.501 -5.438 3.145 1.00 0.00 C ATOM 91 CG PRO A 7 8.541 -5.222 2.025 1.00 0.00 C ATOM 92 CD PRO A 7 8.771 -3.793 1.536 1.00 0.00 C ATOM 0 HA PRO A 7 11.180 -4.128 3.692 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.780 -6.489 3.227 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.062 -5.149 4.100 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.711 -5.940 1.223 1.00 0.00 H new ATOM 0 HG3 PRO A 7 7.513 -5.358 2.362 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.602 -3.704 0.463 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.097 -3.089 2.024 1.00 0.00 H new ATOM 100 N ALA A 8 12.815 -5.778 2.949 1.00 0.00 N ATOM 101 CA ALA A 8 13.924 -6.573 2.436 1.00 0.00 C ATOM 102 C ALA A 8 14.444 -5.994 1.122 1.00 0.00 C ATOM 103 O ALA A 8 15.182 -6.655 0.392 1.00 0.00 O ATOM 104 CB ALA A 8 13.468 -8.016 2.213 1.00 0.00 C ATOM 0 H ALA A 8 12.875 -5.554 3.942 1.00 0.00 H new ATOM 0 HA ALA A 8 14.730 -6.552 3.170 1.00 0.00 H new ATOM 0 HB1 ALA A 8 14.301 -8.606 1.830 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.128 -8.440 3.158 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.650 -8.032 1.493 1.00 0.00 H new ATOM 110 N GLY A 9 14.056 -4.756 0.829 1.00 0.00 N ATOM 111 CA GLY A 9 14.493 -4.102 -0.400 1.00 0.00 C ATOM 112 C GLY A 9 15.905 -3.548 -0.250 1.00 0.00 C ATOM 113 O GLY A 9 16.497 -3.064 -1.214 1.00 0.00 O ATOM 0 H GLY A 9 13.446 -4.190 1.419 1.00 0.00 H new ATOM 0 HA2 GLY A 9 14.463 -4.813 -1.225 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.806 -3.294 -0.651 1.00 0.00 H new ATOM 117 N GLY A 10 16.439 -3.621 0.965 1.00 0.00 N ATOM 118 CA GLY A 10 17.784 -3.126 1.228 1.00 0.00 C ATOM 119 C GLY A 10 17.974 -1.722 0.660 1.00 0.00 C ATOM 120 O GLY A 10 17.839 -0.729 1.375 1.00 0.00 O ATOM 0 H GLY A 10 15.964 -4.015 1.777 1.00 0.00 H new ATOM 0 HA2 GLY A 10 17.967 -3.115 2.302 1.00 0.00 H new ATOM 0 HA3 GLY A 10 18.516 -3.802 0.787 1.00 0.00 H new ATOM 124 N GLY A 11 18.290 -1.650 -0.631 1.00 0.00 N ATOM 125 CA GLY A 11 18.498 -0.365 -1.291 1.00 0.00 C ATOM 126 C GLY A 11 17.307 0.561 -1.066 1.00 0.00 C ATOM 127 O GLY A 11 17.443 1.784 -1.088 1.00 0.00 O ATOM 0 H GLY A 11 18.407 -2.462 -1.237 1.00 0.00 H new ATOM 0 HA2 GLY A 11 19.405 0.103 -0.908 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.646 -0.520 -2.360 1.00 0.00 H new HETATM 131 N DBB A 12 16.142 -0.039 -0.856 1.00 0.00 N HETATM 132 CA DBB A 12 14.921 0.724 -0.631 1.00 0.00 C HETATM 133 C DBB A 12 14.971 2.026 -1.418 1.00 0.00 C HETATM 134 O DBB A 12 14.454 3.053 -0.982 1.00 0.00 O HETATM 135 CB DBB A 12 13.706 -0.125 -1.046 1.00 0.00 C HETATM 136 CG DBB A 12 12.971 0.538 -2.217 1.00 0.00 C HETATM 0 HG3 DBB A 12 12.628 1.528 -1.917 1.00 0.00 H new HETATM 0 HG2 DBB A 12 13.648 0.630 -3.066 1.00 0.00 H new HETATM 0 HG1 DBB A 12 12.114 -0.072 -2.501 1.00 0.00 H new HETATM 0 HB3 DBB A 12 14.033 -1.125 -1.332 1.00 0.00 H new HETATM 0 HA DBB A 12 14.830 0.971 0.427 1.00 0.00 H new HETATM 0 H1 DBB A 12 16.270 -0.942 -0.400 1.00 0.00 H new HETATM 143 N DAL A 13 15.600 1.957 -2.584 1.00 0.00 N HETATM 144 CA DAL A 13 15.726 3.113 -3.448 1.00 0.00 C HETATM 145 CB DAL A 13 16.243 4.306 -2.653 1.00 0.00 C HETATM 146 C DAL A 13 14.371 3.446 -4.076 1.00 0.00 C HETATM 147 O DAL A 13 13.331 3.085 -3.520 1.00 0.00 O HETATM 0 HB3 DAL A 13 15.546 4.536 -1.847 1.00 0.00 H new HETATM 0 HB2 DAL A 13 17.219 4.067 -2.231 1.00 0.00 H new HETATM 0 HA DAL A 13 16.437 2.886 -4.242 1.00 0.00 H new HETATM 0 H2 DAL A 13 15.265 1.071 -2.963 1.00 0.00 H new ATOM 152 N GLU A 14 14.368 4.121 -5.232 1.00 0.00 N ATOM 153 CA GLU A 14 13.113 4.465 -5.891 1.00 0.00 C ATOM 154 C GLU A 14 12.217 3.235 -6.020 1.00 0.00 C ATOM 155 O GLU A 14 11.053 3.345 -6.399 1.00 0.00 O ATOM 156 CB GLU A 14 13.389 5.045 -7.278 1.00 0.00 C ATOM 157 CG GLU A 14 14.060 6.411 -7.136 1.00 0.00 C ATOM 158 CD GLU A 14 14.418 6.960 -8.513 1.00 0.00 C ATOM 159 OE1 GLU A 14 14.119 6.293 -9.490 1.00 0.00 O ATOM 160 OE2 GLU A 14 14.983 8.039 -8.569 1.00 0.00 O1- ATOM 0 H GLU A 14 15.208 4.433 -5.720 1.00 0.00 H new ATOM 0 HA GLU A 14 12.601 5.211 -5.283 1.00 0.00 H new ATOM 0 HB2 GLU A 14 14.030 4.370 -7.845 1.00 0.00 H new ATOM 0 HB3 GLU A 14 12.457 5.142 -7.835 1.00 0.00 H new ATOM 0 HG2 GLU A 14 13.392 7.102 -6.622 1.00 0.00 H new ATOM 0 HG3 GLU A 14 14.959 6.323 -6.525 1.00 0.00 H new ATOM 167 N GLN A 15 12.766 2.066 -5.709 1.00 0.00 N ATOM 168 CA GLN A 15 12.004 0.825 -5.791 1.00 0.00 C ATOM 169 C GLN A 15 10.951 0.767 -4.687 1.00 0.00 C ATOM 170 O GLN A 15 10.303 -0.260 -4.483 1.00 0.00 O ATOM 171 CB GLN A 15 12.953 -0.371 -5.663 1.00 0.00 C ATOM 172 CG GLN A 15 13.835 -0.456 -6.908 1.00 0.00 C ATOM 173 CD GLN A 15 14.837 -1.595 -6.756 1.00 0.00 C ATOM 174 OE1 GLN A 15 14.790 -2.337 -5.774 1.00 0.00 O ATOM 175 NE2 GLN A 15 15.745 -1.777 -7.673 1.00 0.00 N ATOM 0 H GLN A 15 13.731 1.951 -5.399 1.00 0.00 H new ATOM 0 HA GLN A 15 11.498 0.789 -6.756 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.572 -0.264 -4.772 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.381 -1.292 -5.545 1.00 0.00 H new ATOM 0 HG2 GLN A 15 13.218 -0.618 -7.792 1.00 0.00 H new ATOM 0 HG3 GLN A 15 14.362 0.487 -7.056 1.00 0.00 H new ATOM 0 HE21 GLN A 15 15.781 -1.160 -8.485 1.00 0.00 H new ATOM 0 HE22 GLN A 15 16.420 -2.536 -7.579 1.00 0.00 H new HETATM 184 N DBB A 16 10.788 1.879 -3.976 1.00 0.00 N HETATM 185 CA DBB A 16 9.813 1.951 -2.889 1.00 0.00 C HETATM 186 C DBB A 16 10.475 2.456 -1.607 1.00 0.00 C HETATM 187 O DBB A 16 11.475 3.171 -1.652 1.00 0.00 O HETATM 188 CB DBB A 16 8.657 2.889 -3.266 1.00 0.00 C HETATM 189 CG DBB A 16 8.512 2.927 -4.784 1.00 0.00 C HETATM 0 HG3 DBB A 16 9.438 3.292 -5.229 1.00 0.00 H new HETATM 0 HG2 DBB A 16 8.303 1.924 -5.155 1.00 0.00 H new HETATM 0 HG1 DBB A 16 7.692 3.592 -5.055 1.00 0.00 H new HETATM 0 HB3 DBB A 16 7.730 2.543 -2.809 1.00 0.00 H new HETATM 0 HA DBB A 16 9.422 0.948 -2.720 1.00 0.00 H new ATOM 196 N GLY A 17 9.903 2.084 -0.466 1.00 0.00 N ATOM 197 CA GLY A 17 10.440 2.508 0.824 1.00 0.00 C ATOM 198 C GLY A 17 11.931 2.797 0.728 1.00 0.00 C ATOM 199 O GLY A 17 12.644 2.171 -0.049 1.00 0.00 O ATOM 0 H GLY A 17 9.073 1.494 -0.407 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.915 3.400 1.165 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.264 1.731 1.568 1.00 0.00 H new HETATM 203 N DBU A 18 12.397 3.750 1.526 1.00 0.00 N HETATM 204 CA DBU A 18 13.770 4.070 1.493 1.00 0.00 C HETATM 205 CB DBU A 18 14.854 3.302 1.939 1.00 0.00 C HETATM 206 CG DBU A 18 14.776 1.931 2.567 1.00 0.00 C HETATM 207 C DBU A 18 13.994 5.433 0.879 1.00 0.00 C HETATM 208 O DBU A 18 14.184 6.428 1.580 1.00 0.00 O HETATM 0 HG3 DBU A 18 14.178 1.981 3.477 1.00 0.00 H new HETATM 0 HG2 DBU A 18 14.313 1.236 1.867 1.00 0.00 H new HETATM 0 HG1 DBU A 18 15.780 1.585 2.811 1.00 0.00 H new HETATM 0 HB DBU A 18 15.847 3.735 1.821 1.00 0.00 H new ATOM 214 N CYS A 19 13.980 5.481 -0.450 1.00 0.00 N ATOM 215 CA CYS A 19 14.194 6.740 -1.157 1.00 0.00 C ATOM 216 C CYS A 19 13.135 6.960 -2.236 1.00 0.00 C ATOM 217 O CYS A 19 13.258 7.869 -3.058 1.00 0.00 O ATOM 218 CB CYS A 19 15.591 6.743 -1.787 1.00 0.00 C ATOM 219 SG CYS A 19 15.567 5.830 -3.342 1.00 0.00 S ATOM 0 H CYS A 19 13.825 4.673 -1.053 1.00 0.00 H new ATOM 0 HA CYS A 19 14.112 7.555 -0.437 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.918 7.768 -1.962 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.309 6.292 -1.102 1.00 0.00 H new ATOM 224 N CYS A 20 12.092 6.134 -2.231 1.00 0.00 N ATOM 225 CA CYS A 20 11.025 6.269 -3.221 1.00 0.00 C ATOM 226 C CYS A 20 9.895 7.147 -2.684 1.00 0.00 C ATOM 227 O CYS A 20 10.048 7.676 -1.594 1.00 0.00 O ATOM 228 CB CYS A 20 10.474 4.893 -3.594 1.00 0.00 C ATOM 229 SG CYS A 20 8.996 4.542 -2.607 1.00 0.00 S ATOM 230 OXT CYS A 20 8.894 7.273 -3.370 1.00 0.00 O ATOM 0 H CYS A 20 11.962 5.374 -1.563 1.00 0.00 H new ATOM 0 HA CYS A 20 11.444 6.742 -4.109 1.00 0.00 H new ATOM 0 HB2 CYS A 20 10.230 4.864 -4.656 1.00 0.00 H new ATOM 0 HB3 CYS A 20 11.230 4.128 -3.419 1.00 0.00 H new TER 235 CYS A 20