USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, 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 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 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 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+ 132:sc= 0.0659 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.883 6.520 4.013 1.00 0.00 N ATOM 2 CA GLY A 1 7.214 5.798 5.275 1.00 0.00 C ATOM 3 C GLY A 1 8.399 4.869 5.037 1.00 0.00 C ATOM 4 O GLY A 1 8.589 4.357 3.933 1.00 0.00 O ATOM 0 H1 GLY A 1 5.859 6.464 3.839 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.165 7.517 4.099 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.393 6.083 3.219 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.452 6.513 6.063 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.352 5.224 5.615 1.00 0.00 H new ATOM 10 N ARG A 2 9.192 4.651 6.080 1.00 0.00 N ATOM 11 CA ARG A 2 10.355 3.781 5.968 1.00 0.00 C ATOM 12 C ARG A 2 9.918 2.341 5.742 1.00 0.00 C ATOM 13 O ARG A 2 8.820 1.944 6.133 1.00 0.00 O ATOM 14 CB ARG A 2 11.202 3.861 7.238 1.00 0.00 C ATOM 15 CG ARG A 2 11.868 5.236 7.323 1.00 0.00 C ATOM 16 CD ARG A 2 12.686 5.329 8.613 1.00 0.00 C ATOM 17 NE ARG A 2 13.320 6.639 8.716 1.00 0.00 N ATOM 18 CZ ARG A 2 14.537 6.854 8.227 1.00 0.00 C ATOM 19 NH1 ARG A 2 15.186 5.884 7.642 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 15.083 8.034 8.331 1.00 0.00 N ATOM 0 H ARG A 2 9.053 5.060 7.004 1.00 0.00 H new ATOM 0 HA ARG A 2 10.950 4.113 5.118 1.00 0.00 H new ATOM 0 HB2 ARG A 2 10.577 3.693 8.115 1.00 0.00 H new ATOM 0 HB3 ARG A 2 11.960 3.078 7.232 1.00 0.00 H new ATOM 0 HG2 ARG A 2 12.513 5.393 6.459 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.111 6.020 7.303 1.00 0.00 H new ATOM 0 HD2 ARG A 2 12.040 5.161 9.475 1.00 0.00 H new ATOM 0 HD3 ARG A 2 13.446 4.547 8.627 1.00 0.00 H new ATOM 0 HE ARG A 2 12.821 7.403 9.171 1.00 0.00 H new ATOM 0 HH11 ARG A 2 14.759 4.961 7.560 1.00 0.00 H new ATOM 0 HH12 ARG A 2 16.120 6.049 7.267 1.00 0.00 H new ATOM 0 HH21 ARG A 2 14.576 8.792 8.788 1.00 0.00 H new ATOM 0 HH22 ARG A 2 16.017 8.199 7.956 1.00 0.00 H new ATOM 34 N ILE A 3 10.783 1.564 5.103 1.00 0.00 N ATOM 35 CA ILE A 3 10.475 0.169 4.822 1.00 0.00 C ATOM 36 C ILE A 3 9.114 0.049 4.139 1.00 0.00 C ATOM 37 O ILE A 3 8.576 -1.049 3.994 1.00 0.00 O ATOM 38 CB ILE A 3 10.466 -0.628 6.128 1.00 0.00 C ATOM 39 CG1 ILE A 3 11.893 -0.722 6.674 1.00 0.00 C ATOM 40 CG2 ILE A 3 9.928 -2.036 5.865 1.00 0.00 C ATOM 41 CD1 ILE A 3 11.938 -0.141 8.088 1.00 0.00 C ATOM 0 H ILE A 3 11.697 1.874 4.772 1.00 0.00 H new ATOM 0 HA ILE A 3 11.238 -0.230 4.154 1.00 0.00 H new ATOM 0 HB ILE A 3 9.828 -0.127 6.856 1.00 0.00 H new ATOM 0 HG12 ILE A 3 12.221 -1.761 6.686 1.00 0.00 H new ATOM 0 HG13 ILE A 3 12.579 -0.178 6.024 1.00 0.00 H new ATOM 0 HG21 ILE A 3 9.922 -2.603 6.796 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.913 -1.970 5.474 1.00 0.00 H new ATOM 0 HG23 ILE A 3 10.565 -2.539 5.138 1.00 0.00 H new ATOM 0 HD11 ILE A 3 12.954 -0.208 8.477 1.00 0.00 H new ATOM 0 HD12 ILE A 3 11.627 0.904 8.062 1.00 0.00 H new ATOM 0 HD13 ILE A 3 11.264 -0.704 8.734 1.00 0.00 H new ATOM 53 N ASP A 4 8.565 1.185 3.714 1.00 0.00 N ATOM 54 CA ASP A 4 7.270 1.190 3.042 1.00 0.00 C ATOM 55 C ASP A 4 7.456 1.201 1.528 1.00 0.00 C ATOM 56 O ASP A 4 7.881 2.202 0.953 1.00 0.00 O ATOM 57 CB ASP A 4 6.463 2.416 3.469 1.00 0.00 C ATOM 58 CG ASP A 4 5.012 2.266 3.022 1.00 0.00 C ATOM 59 OD1 ASP A 4 4.763 1.448 2.153 1.00 0.00 O ATOM 60 OD2 ASP A 4 4.172 2.972 3.556 1.00 0.00 O1- ATOM 0 H ASP A 4 8.993 2.105 3.822 1.00 0.00 H new ATOM 0 HA ASP A 4 6.730 0.286 3.325 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.509 2.533 4.552 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.895 3.316 3.033 1.00 0.00 H new HETATM 65 N DBU A 5 7.134 0.081 0.889 1.00 0.00 N HETATM 66 CA DBU A 5 7.268 -0.018 -0.511 1.00 0.00 C HETATM 67 CB DBU A 5 6.652 0.751 -1.506 1.00 0.00 C HETATM 68 CG DBU A 5 5.685 1.880 -1.246 1.00 0.00 C HETATM 69 C DBU A 5 8.225 -1.129 -0.869 1.00 0.00 C HETATM 70 O DBU A 5 7.854 -2.148 -1.450 1.00 0.00 O HETATM 0 HG3 DBU A 5 4.820 1.500 -0.702 1.00 0.00 H new HETATM 0 HG2 DBU A 5 6.177 2.651 -0.653 1.00 0.00 H new HETATM 0 HG1 DBU A 5 5.359 2.305 -2.195 1.00 0.00 H new HETATM 0 HB DBU A 5 6.888 0.517 -2.544 1.00 0.00 H new ATOM 76 N CYS A 6 9.489 -0.923 -0.508 1.00 0.00 N ATOM 77 CA CYS A 6 10.523 -1.910 -0.786 1.00 0.00 C ATOM 78 C CYS A 6 10.996 -2.569 0.503 1.00 0.00 C ATOM 79 O CYS A 6 12.121 -2.358 0.951 1.00 0.00 O ATOM 80 CB CYS A 6 11.707 -1.251 -1.506 1.00 0.00 C ATOM 81 SG CYS A 6 12.681 -0.253 -0.354 1.00 0.00 S ATOM 0 H CYS A 6 9.818 -0.087 -0.026 1.00 0.00 H new ATOM 0 HA CYS A 6 10.099 -2.678 -1.433 1.00 0.00 H new ATOM 0 HB2 CYS A 6 12.339 -2.018 -1.955 1.00 0.00 H new ATOM 0 HB3 CYS A 6 11.341 -0.624 -2.319 1.00 0.00 H new ATOM 86 N PRO A 7 10.154 -3.369 1.100 1.00 0.00 N ATOM 87 CA PRO A 7 10.484 -4.084 2.365 1.00 0.00 C ATOM 88 C PRO A 7 11.650 -5.045 2.175 1.00 0.00 C ATOM 89 O PRO A 7 11.784 -5.670 1.122 1.00 0.00 O ATOM 90 CB PRO A 7 9.196 -4.837 2.718 1.00 0.00 C ATOM 91 CG PRO A 7 8.414 -4.913 1.449 1.00 0.00 C ATOM 92 CD PRO A 7 8.798 -3.683 0.631 1.00 0.00 C ATOM 0 HA PRO A 7 10.798 -3.402 3.155 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.417 -5.833 3.102 1.00 0.00 H new ATOM 0 HB3 PRO A 7 8.636 -4.313 3.493 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.645 -5.829 0.905 1.00 0.00 H new ATOM 0 HG3 PRO A 7 7.343 -4.925 1.653 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.781 -3.891 -0.439 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.111 -2.855 0.805 1.00 0.00 H new ATOM 100 N ALA A 8 12.495 -5.153 3.191 1.00 0.00 N ATOM 101 CA ALA A 8 13.651 -6.035 3.110 1.00 0.00 C ATOM 102 C ALA A 8 14.553 -5.622 1.950 1.00 0.00 C ATOM 103 O ALA A 8 15.557 -6.276 1.669 1.00 0.00 O ATOM 104 CB ALA A 8 13.194 -7.482 2.912 1.00 0.00 C ATOM 0 H ALA A 8 12.404 -4.647 4.072 1.00 0.00 H new ATOM 0 HA ALA A 8 14.211 -5.958 4.042 1.00 0.00 H new ATOM 0 HB1 ALA A 8 14.066 -8.134 2.853 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.571 -7.785 3.753 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.620 -7.559 1.989 1.00 0.00 H new ATOM 110 N GLY A 9 14.191 -4.528 1.282 1.00 0.00 N ATOM 111 CA GLY A 9 14.981 -4.036 0.160 1.00 0.00 C ATOM 112 C GLY A 9 16.139 -3.182 0.655 1.00 0.00 C ATOM 113 O GLY A 9 15.939 -2.069 1.139 1.00 0.00 O ATOM 0 H GLY A 9 13.364 -3.972 1.497 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.363 -4.877 -0.419 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.349 -3.450 -0.508 1.00 0.00 H new ATOM 117 N GLY A 10 17.353 -3.705 0.522 1.00 0.00 N ATOM 118 CA GLY A 10 18.533 -2.969 0.954 1.00 0.00 C ATOM 119 C GLY A 10 18.629 -1.664 0.183 1.00 0.00 C ATOM 120 O GLY A 10 19.072 -0.644 0.709 1.00 0.00 O ATOM 0 H GLY A 10 17.544 -4.624 0.124 1.00 0.00 H new ATOM 0 HA2 GLY A 10 18.477 -2.768 2.024 1.00 0.00 H new ATOM 0 HA3 GLY A 10 19.429 -3.568 0.788 1.00 0.00 H new ATOM 124 N GLY A 11 18.191 -1.709 -1.070 1.00 0.00 N ATOM 125 CA GLY A 11 18.207 -0.530 -1.919 1.00 0.00 C ATOM 126 C GLY A 11 16.813 0.078 -2.004 1.00 0.00 C ATOM 127 O GLY A 11 16.213 0.128 -3.078 1.00 0.00 O ATOM 0 H GLY A 11 17.822 -2.548 -1.517 1.00 0.00 H new ATOM 0 HA2 GLY A 11 18.908 0.204 -1.521 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.557 -0.796 -2.916 1.00 0.00 H new HETATM 131 N DBB A 12 16.302 0.544 -0.866 1.00 0.00 N HETATM 132 CA DBB A 12 14.979 1.155 -0.827 1.00 0.00 C HETATM 133 C DBB A 12 15.036 2.533 -1.487 1.00 0.00 C HETATM 134 O DBB A 12 14.499 3.512 -0.967 1.00 0.00 O HETATM 135 CB DBB A 12 13.959 0.244 -1.539 1.00 0.00 C HETATM 136 CG DBB A 12 13.326 0.989 -2.716 1.00 0.00 C HETATM 0 HG3 DBB A 12 12.817 1.881 -2.351 1.00 0.00 H new HETATM 0 HG2 DBB A 12 14.103 1.279 -3.423 1.00 0.00 H new HETATM 0 HG1 DBB A 12 12.607 0.339 -3.214 1.00 0.00 H new HETATM 0 HB3 DBB A 12 14.452 -0.661 -1.893 1.00 0.00 H new HETATM 0 HA DBB A 12 14.660 1.277 0.208 1.00 0.00 H new HETATM 143 N DAL A 13 15.701 2.590 -2.636 1.00 0.00 N HETATM 144 CA DAL A 13 15.842 3.833 -3.376 1.00 0.00 C HETATM 145 CB DAL A 13 16.086 4.991 -2.404 1.00 0.00 C HETATM 146 C DAL A 13 14.583 4.091 -4.219 1.00 0.00 C HETATM 147 O DAL A 13 13.479 3.751 -3.796 1.00 0.00 O HETATM 0 HB2 DAL A 13 16.998 4.804 -1.837 1.00 0.00 H new HETATM 0 HA DAL A 13 16.697 3.755 -4.048 1.00 0.00 H new HETATM 0 H2 DAL A 13 15.533 1.716 -3.134 1.00 0.00 H new ATOM 152 N GLU A 14 14.741 4.687 -5.407 1.00 0.00 N ATOM 153 CA GLU A 14 13.593 4.963 -6.261 1.00 0.00 C ATOM 154 C GLU A 14 12.749 3.707 -6.456 1.00 0.00 C ATOM 155 O GLU A 14 11.609 3.783 -6.916 1.00 0.00 O ATOM 156 CB GLU A 14 14.066 5.478 -7.622 1.00 0.00 C ATOM 157 CG GLU A 14 14.749 4.342 -8.386 1.00 0.00 C ATOM 158 CD GLU A 14 15.254 4.850 -9.732 1.00 0.00 C ATOM 159 OE1 GLU A 14 15.744 5.967 -9.776 1.00 0.00 O ATOM 160 OE2 GLU A 14 15.142 4.115 -10.700 1.00 0.00 O1- ATOM 0 H GLU A 14 15.640 4.981 -5.789 1.00 0.00 H new ATOM 0 HA GLU A 14 12.981 5.724 -5.776 1.00 0.00 H new ATOM 0 HB2 GLU A 14 13.219 5.858 -8.194 1.00 0.00 H new ATOM 0 HB3 GLU A 14 14.759 6.309 -7.488 1.00 0.00 H new ATOM 0 HG2 GLU A 14 15.580 3.948 -7.802 1.00 0.00 H new ATOM 0 HG3 GLU A 14 14.048 3.521 -8.537 1.00 0.00 H new ATOM 167 N GLN A 15 13.309 2.551 -6.108 1.00 0.00 N ATOM 168 CA GLN A 15 12.584 1.293 -6.258 1.00 0.00 C ATOM 169 C GLN A 15 11.329 1.306 -5.391 1.00 0.00 C ATOM 170 O GLN A 15 10.316 0.699 -5.739 1.00 0.00 O ATOM 171 CB GLN A 15 13.477 0.106 -5.871 1.00 0.00 C ATOM 172 CG GLN A 15 12.752 -1.202 -6.195 1.00 0.00 C ATOM 173 CD GLN A 15 13.661 -2.389 -5.892 1.00 0.00 C ATOM 174 OE1 GLN A 15 14.874 -2.226 -5.760 1.00 0.00 O ATOM 175 NE2 GLN A 15 13.145 -3.582 -5.776 1.00 0.00 N ATOM 0 H GLN A 15 14.250 2.459 -5.725 1.00 0.00 H new ATOM 0 HA GLN A 15 12.295 1.183 -7.303 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.421 0.155 -6.413 1.00 0.00 H new ATOM 0 HB3 GLN A 15 13.717 0.148 -4.809 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.836 -1.275 -5.608 1.00 0.00 H new ATOM 0 HG3 GLN A 15 12.460 -1.215 -7.245 1.00 0.00 H new ATOM 0 HE21 GLN A 15 12.140 -3.716 -5.886 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.747 -4.381 -5.576 1.00 0.00 H new HETATM 184 N DBB A 16 11.398 2.010 -4.262 1.00 0.00 N HETATM 185 CA DBB A 16 10.252 2.100 -3.360 1.00 0.00 C HETATM 186 C DBB A 16 10.700 2.452 -1.946 1.00 0.00 C HETATM 187 O DBB A 16 11.478 3.384 -1.744 1.00 0.00 O HETATM 188 CB DBB A 16 9.280 3.171 -3.864 1.00 0.00 C HETATM 189 CG DBB A 16 8.857 2.822 -5.289 1.00 0.00 C HETATM 0 HG3 DBB A 16 9.736 2.790 -5.932 1.00 0.00 H new HETATM 0 HG2 DBB A 16 8.368 1.848 -5.295 1.00 0.00 H new HETATM 0 HG1 DBB A 16 8.164 3.578 -5.658 1.00 0.00 H new HETATM 0 HB3 DBB A 16 8.407 3.224 -3.214 1.00 0.00 H new HETATM 0 HA DBB A 16 9.756 1.129 -3.339 1.00 0.00 H new HETATM 0 H DBB A 16 12.340 2.176 -3.908 1.00 0.00 H new ATOM 196 N GLY A 17 10.195 1.700 -0.972 1.00 0.00 N ATOM 197 CA GLY A 17 10.539 1.933 0.428 1.00 0.00 C ATOM 198 C GLY A 17 11.977 2.408 0.573 1.00 0.00 C ATOM 199 O GLY A 17 12.781 2.274 -0.344 1.00 0.00 O ATOM 0 H GLY A 17 9.548 0.926 -1.125 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.864 2.677 0.852 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.398 1.014 0.997 1.00 0.00 H new HETATM 203 N DBU A 18 12.298 2.961 1.738 1.00 0.00 N HETATM 204 CA DBU A 18 13.611 3.421 1.955 1.00 0.00 C HETATM 205 CB DBU A 18 14.724 2.689 2.387 1.00 0.00 C HETATM 206 CG DBU A 18 14.723 1.216 2.711 1.00 0.00 C HETATM 207 C DBU A 18 13.745 4.895 1.660 1.00 0.00 C HETATM 208 O DBU A 18 14.014 5.701 2.550 1.00 0.00 O HETATM 0 HG3 DBU A 18 14.017 1.022 3.519 1.00 0.00 H new HETATM 0 HG2 DBU A 18 14.429 0.649 1.828 1.00 0.00 H new HETATM 0 HG1 DBU A 18 15.722 0.911 3.021 1.00 0.00 H new HETATM 0 HB DBU A 18 15.666 3.226 2.498 1.00 0.00 H new ATOM 214 N CYS A 19 13.564 5.256 0.392 1.00 0.00 N ATOM 215 CA CYS A 19 13.678 6.652 -0.012 1.00 0.00 C ATOM 216 C CYS A 19 12.469 7.088 -0.836 1.00 0.00 C ATOM 217 O CYS A 19 12.436 8.204 -1.358 1.00 0.00 O ATOM 218 CB CYS A 19 14.959 6.847 -0.827 1.00 0.00 C ATOM 219 SG CYS A 19 14.732 6.185 -2.492 1.00 0.00 S ATOM 0 H CYS A 19 13.340 4.609 -0.364 1.00 0.00 H new ATOM 0 HA CYS A 19 13.716 7.268 0.887 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.211 7.906 -0.878 1.00 0.00 H new ATOM 0 HB3 CYS A 19 15.793 6.345 -0.337 1.00 0.00 H new ATOM 224 N CYS A 20 11.474 6.213 -0.947 1.00 0.00 N ATOM 225 CA CYS A 20 10.271 6.536 -1.708 1.00 0.00 C ATOM 226 C CYS A 20 9.325 7.393 -0.872 1.00 0.00 C ATOM 227 O CYS A 20 9.651 8.546 -0.642 1.00 0.00 O ATOM 228 CB CYS A 20 9.552 5.254 -2.137 1.00 0.00 C ATOM 229 SG CYS A 20 10.103 4.781 -3.796 1.00 0.00 S ATOM 230 OXT CYS A 20 8.290 6.883 -0.475 1.00 0.00 O ATOM 0 H CYS A 20 11.475 5.284 -0.525 1.00 0.00 H new ATOM 0 HA CYS A 20 10.569 7.095 -2.595 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.762 4.452 -1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.473 5.410 -2.131 1.00 0.00 H new TER 235 CYS A 20