USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, 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 H2 : A 13 DAL N : A 12 DBB C :(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 H : A 18 DBU N : A 17 GLY C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -108:sc= 0.109 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.473 9.146 1.353 1.00 0.00 N ATOM 2 CA GLY A 1 4.378 7.696 1.681 1.00 0.00 C ATOM 3 C GLY A 1 5.768 7.145 1.978 1.00 0.00 C ATOM 4 O GLY A 1 6.778 7.775 1.658 1.00 0.00 O ATOM 0 H1 GLY A 1 4.086 9.706 2.139 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.469 9.403 1.202 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.930 9.343 0.488 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.727 7.550 2.543 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.931 7.153 0.848 1.00 0.00 H new ATOM 10 N ARG A 2 5.815 5.968 2.591 1.00 0.00 N ATOM 11 CA ARG A 2 7.088 5.339 2.926 1.00 0.00 C ATOM 12 C ARG A 2 7.870 5.003 1.662 1.00 0.00 C ATOM 13 O ARG A 2 9.091 5.150 1.619 1.00 0.00 O ATOM 14 CB ARG A 2 6.840 4.063 3.733 1.00 0.00 C ATOM 15 CG ARG A 2 6.341 4.429 5.132 1.00 0.00 C ATOM 16 CD ARG A 2 5.978 3.154 5.894 1.00 0.00 C ATOM 17 NE ARG A 2 7.164 2.331 6.100 1.00 0.00 N ATOM 18 CZ ARG A 2 7.072 1.111 6.617 1.00 0.00 C ATOM 19 NH1 ARG A 2 5.905 0.630 6.948 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 8.146 0.392 6.796 1.00 0.00 N ATOM 0 H ARG A 2 4.992 5.432 2.865 1.00 0.00 H new ATOM 0 HA ARG A 2 7.673 6.039 3.523 1.00 0.00 H new ATOM 0 HB2 ARG A 2 6.105 3.437 3.226 1.00 0.00 H new ATOM 0 HB3 ARG A 2 7.759 3.481 3.804 1.00 0.00 H new ATOM 0 HG2 ARG A 2 7.111 4.981 5.671 1.00 0.00 H new ATOM 0 HG3 ARG A 2 5.472 5.082 5.060 1.00 0.00 H new ATOM 0 HD2 ARG A 2 5.534 3.411 6.856 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.229 2.591 5.338 1.00 0.00 H new ATOM 0 HE ARG A 2 8.080 2.699 5.843 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.064 1.191 6.810 1.00 0.00 H new ATOM 0 HH12 ARG A 2 5.833 -0.307 7.345 1.00 0.00 H new ATOM 0 HH21 ARG A 2 9.059 0.767 6.539 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.072 -0.545 7.193 1.00 0.00 H new ATOM 34 N ILE A 3 7.160 4.553 0.633 1.00 0.00 N ATOM 35 CA ILE A 3 7.803 4.201 -0.627 1.00 0.00 C ATOM 36 C ILE A 3 8.390 5.441 -1.293 1.00 0.00 C ATOM 37 O ILE A 3 9.328 5.347 -2.084 1.00 0.00 O ATOM 38 CB ILE A 3 6.784 3.551 -1.563 1.00 0.00 C ATOM 39 CG1 ILE A 3 6.321 2.222 -0.962 1.00 0.00 C ATOM 40 CG2 ILE A 3 7.430 3.298 -2.925 1.00 0.00 C ATOM 41 CD1 ILE A 3 5.091 1.725 -1.720 1.00 0.00 C ATOM 0 H ILE A 3 6.148 4.424 0.646 1.00 0.00 H new ATOM 0 HA ILE A 3 8.610 3.498 -0.421 1.00 0.00 H new ATOM 0 HB ILE A 3 5.928 4.214 -1.687 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.121 1.485 -1.022 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.084 2.350 0.094 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.703 2.835 -3.592 1.00 0.00 H new ATOM 0 HG22 ILE A 3 7.762 4.244 -3.352 1.00 0.00 H new ATOM 0 HG23 ILE A 3 8.286 2.634 -2.804 1.00 0.00 H new ATOM 0 HD11 ILE A 3 4.759 0.778 -1.294 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.291 2.461 -1.637 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.344 1.581 -2.770 1.00 0.00 H new ATOM 53 N ASP A 4 7.832 6.603 -0.965 1.00 0.00 N ATOM 54 CA ASP A 4 8.312 7.857 -1.538 1.00 0.00 C ATOM 55 C ASP A 4 9.759 8.111 -1.132 1.00 0.00 C ATOM 56 O ASP A 4 10.573 8.550 -1.945 1.00 0.00 O ATOM 57 CB ASP A 4 7.435 9.017 -1.063 1.00 0.00 C ATOM 58 CG ASP A 4 7.936 10.327 -1.661 1.00 0.00 C ATOM 59 OD1 ASP A 4 8.978 10.305 -2.297 1.00 0.00 O ATOM 60 OD2 ASP A 4 7.271 11.333 -1.475 1.00 0.00 O1- ATOM 0 H ASP A 4 7.055 6.703 -0.312 1.00 0.00 H new ATOM 0 HA ASP A 4 8.259 7.783 -2.624 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.400 8.845 -1.358 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.451 9.074 0.025 1.00 0.00 H new HETATM 65 N DBU A 5 10.074 7.834 0.129 1.00 0.00 N HETATM 66 CA DBU A 5 11.382 8.029 0.616 1.00 0.00 C HETATM 67 CB DBU A 5 11.847 9.019 1.492 1.00 0.00 C HETATM 68 CG DBU A 5 10.995 10.106 2.100 1.00 0.00 C HETATM 69 C DBU A 5 12.311 6.978 0.056 1.00 0.00 C HETATM 70 O DBU A 5 13.407 7.284 -0.413 1.00 0.00 O HETATM 0 HG3 DBU A 5 10.558 10.713 1.307 1.00 0.00 H new HETATM 0 HG2 DBU A 5 10.199 9.656 2.692 1.00 0.00 H new HETATM 0 HG1 DBU A 5 11.612 10.736 2.741 1.00 0.00 H new HETATM 0 HB DBU A 5 12.905 9.003 1.754 1.00 0.00 H new ATOM 76 N CYS A 6 11.875 5.722 0.104 1.00 0.00 N ATOM 77 CA CYS A 6 12.689 4.624 -0.408 1.00 0.00 C ATOM 78 C CYS A 6 12.657 4.600 -1.932 1.00 0.00 C ATOM 79 O CYS A 6 11.741 5.138 -2.553 1.00 0.00 O ATOM 80 CB CYS A 6 12.180 3.285 0.132 1.00 0.00 C ATOM 81 SG CYS A 6 13.575 2.274 0.668 1.00 0.00 S ATOM 0 H CYS A 6 10.973 5.441 0.488 1.00 0.00 H new ATOM 0 HA CYS A 6 13.715 4.780 -0.075 1.00 0.00 H new ATOM 0 HB2 CYS A 6 11.499 3.454 0.966 1.00 0.00 H new ATOM 0 HB3 CYS A 6 11.615 2.762 -0.640 1.00 0.00 H new ATOM 86 N PRO A 7 13.633 3.982 -2.536 1.00 0.00 N ATOM 87 CA PRO A 7 13.729 3.874 -4.022 1.00 0.00 C ATOM 88 C PRO A 7 12.494 3.208 -4.628 1.00 0.00 C ATOM 89 O PRO A 7 12.163 3.445 -5.790 1.00 0.00 O ATOM 90 CB PRO A 7 14.982 3.016 -4.246 1.00 0.00 C ATOM 91 CG PRO A 7 15.779 3.148 -2.992 1.00 0.00 C ATOM 92 CD PRO A 7 14.762 3.316 -1.869 1.00 0.00 C ATOM 0 HA PRO A 7 13.788 4.851 -4.502 1.00 0.00 H new ATOM 0 HB2 PRO A 7 14.718 1.976 -4.436 1.00 0.00 H new ATOM 0 HB3 PRO A 7 15.548 3.364 -5.110 1.00 0.00 H new ATOM 0 HG2 PRO A 7 16.400 2.267 -2.829 1.00 0.00 H new ATOM 0 HG3 PRO A 7 16.450 4.006 -3.044 1.00 0.00 H new ATOM 0 HD2 PRO A 7 14.469 2.356 -1.444 1.00 0.00 H new ATOM 0 HD3 PRO A 7 15.160 3.918 -1.052 1.00 0.00 H new ATOM 100 N ALA A 8 11.830 2.373 -3.826 1.00 0.00 N ATOM 101 CA ALA A 8 10.628 1.660 -4.266 1.00 0.00 C ATOM 102 C ALA A 8 10.955 0.210 -4.600 1.00 0.00 C ATOM 103 O ALA A 8 10.693 -0.259 -5.706 1.00 0.00 O ATOM 104 CB ALA A 8 10.005 2.338 -5.491 1.00 0.00 C ATOM 0 H ALA A 8 12.106 2.173 -2.864 1.00 0.00 H new ATOM 0 HA ALA A 8 9.910 1.686 -3.446 1.00 0.00 H new ATOM 0 HB1 ALA A 8 9.115 1.789 -5.797 1.00 0.00 H new ATOM 0 HB2 ALA A 8 9.731 3.363 -5.240 1.00 0.00 H new ATOM 0 HB3 ALA A 8 10.726 2.345 -6.309 1.00 0.00 H new ATOM 110 N GLY A 9 11.532 -0.496 -3.632 1.00 0.00 N ATOM 111 CA GLY A 9 11.895 -1.895 -3.828 1.00 0.00 C ATOM 112 C GLY A 9 11.084 -2.805 -2.909 1.00 0.00 C ATOM 113 O GLY A 9 11.519 -3.905 -2.571 1.00 0.00 O ATOM 0 H GLY A 9 11.757 -0.125 -2.709 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.724 -2.176 -4.867 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.959 -2.029 -3.632 1.00 0.00 H new ATOM 117 N GLY A 10 9.908 -2.336 -2.503 1.00 0.00 N ATOM 118 CA GLY A 10 9.050 -3.116 -1.618 1.00 0.00 C ATOM 119 C GLY A 10 9.624 -3.148 -0.205 1.00 0.00 C ATOM 120 O GLY A 10 8.983 -2.710 0.750 1.00 0.00 O ATOM 0 H GLY A 10 9.530 -1.427 -2.770 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.049 -2.685 -1.600 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.952 -4.132 -2.000 1.00 0.00 H new ATOM 124 N GLY A 11 10.844 -3.662 -0.091 1.00 0.00 N ATOM 125 CA GLY A 11 11.521 -3.748 1.199 1.00 0.00 C ATOM 126 C GLY A 11 11.754 -2.359 1.775 1.00 0.00 C ATOM 127 O GLY A 11 11.735 -2.163 2.991 1.00 0.00 O ATOM 0 H GLY A 11 11.385 -4.025 -0.876 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.922 -4.339 1.892 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.474 -4.264 1.082 1.00 0.00 H new HETATM 131 N DBB A 12 11.998 -1.409 0.886 1.00 0.00 N HETATM 132 CA DBB A 12 12.261 -0.035 1.283 1.00 0.00 C HETATM 133 C DBB A 12 13.204 -0.015 2.480 1.00 0.00 C HETATM 134 O DBB A 12 13.297 0.967 3.212 1.00 0.00 O HETATM 135 CB DBB A 12 12.896 0.702 0.107 1.00 0.00 C HETATM 136 CG DBB A 12 14.028 -0.141 -0.475 1.00 0.00 C HETATM 0 HG3 DBB A 12 14.782 -0.317 0.292 1.00 0.00 H new HETATM 0 HG2 DBB A 12 13.631 -1.096 -0.818 1.00 0.00 H new HETATM 0 HG1 DBB A 12 14.480 0.387 -1.315 1.00 0.00 H new HETATM 0 HB3 DBB A 12 12.146 0.900 -0.659 1.00 0.00 H new HETATM 0 HA DBB A 12 11.329 0.455 1.565 1.00 0.00 H new HETATM 0 H1 DBB A 12 11.382 -1.603 0.096 1.00 0.00 H new HETATM 143 N DAL A 13 13.900 -1.122 2.662 1.00 0.00 N HETATM 144 CA DAL A 13 14.846 -1.265 3.762 1.00 0.00 C HETATM 145 CB DAL A 13 14.092 -1.328 5.085 1.00 0.00 C HETATM 146 C DAL A 13 15.822 -0.089 3.785 1.00 0.00 C HETATM 147 O DAL A 13 15.560 0.944 3.167 1.00 0.00 O HETATM 0 HB3 DAL A 13 13.517 -0.412 5.220 1.00 0.00 H new HETATM 0 HB2 DAL A 13 13.415 -2.183 5.078 1.00 0.00 H new HETATM 0 HA DAL A 13 15.410 -2.187 3.619 1.00 0.00 H new ATOM 152 N GLU A 14 16.938 -0.236 4.505 1.00 0.00 N ATOM 153 CA GLU A 14 17.923 0.839 4.586 1.00 0.00 C ATOM 154 C GLU A 14 18.043 1.547 3.242 1.00 0.00 C ATOM 155 O GLU A 14 18.454 2.706 3.172 1.00 0.00 O ATOM 156 CB GLU A 14 19.283 0.270 4.997 1.00 0.00 C ATOM 157 CG GLU A 14 19.823 -0.612 3.872 1.00 0.00 C ATOM 158 CD GLU A 14 21.144 -1.244 4.292 1.00 0.00 C ATOM 159 OE1 GLU A 14 21.871 -0.610 5.041 1.00 0.00 O ATOM 160 OE2 GLU A 14 21.417 -2.349 3.853 1.00 0.00 O1- ATOM 0 H GLU A 14 17.177 -1.076 5.032 1.00 0.00 H new ATOM 0 HA GLU A 14 17.595 1.560 5.335 1.00 0.00 H new ATOM 0 HB2 GLU A 14 19.981 1.081 5.206 1.00 0.00 H new ATOM 0 HB3 GLU A 14 19.185 -0.310 5.914 1.00 0.00 H new ATOM 0 HG2 GLU A 14 19.099 -1.390 3.630 1.00 0.00 H new ATOM 0 HG3 GLU A 14 19.966 -0.017 2.970 1.00 0.00 H new ATOM 167 N GLN A 15 17.666 0.847 2.178 1.00 0.00 N ATOM 168 CA GLN A 15 17.715 1.419 0.839 1.00 0.00 C ATOM 169 C GLN A 15 16.934 2.731 0.787 1.00 0.00 C ATOM 170 O GLN A 15 16.973 3.450 -0.212 1.00 0.00 O ATOM 171 CB GLN A 15 17.138 0.423 -0.173 1.00 0.00 C ATOM 172 CG GLN A 15 18.148 -0.699 -0.419 1.00 0.00 C ATOM 173 CD GLN A 15 17.561 -1.717 -1.390 1.00 0.00 C ATOM 174 OE1 GLN A 15 16.577 -2.383 -1.071 1.00 0.00 O ATOM 175 NE2 GLN A 15 18.108 -1.874 -2.564 1.00 0.00 N ATOM 0 H GLN A 15 17.325 -0.113 2.217 1.00 0.00 H new ATOM 0 HA GLN A 15 18.755 1.626 0.585 1.00 0.00 H new ATOM 0 HB2 GLN A 15 16.202 0.008 0.202 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.909 0.932 -1.109 1.00 0.00 H new ATOM 0 HG2 GLN A 15 19.072 -0.287 -0.824 1.00 0.00 H new ATOM 0 HG3 GLN A 15 18.402 -1.185 0.523 1.00 0.00 H new ATOM 0 HE21 GLN A 15 18.924 -1.320 -2.825 1.00 0.00 H new ATOM 0 HE22 GLN A 15 17.720 -2.551 -3.221 1.00 0.00 H new HETATM 184 N DBB A 16 16.228 3.039 1.872 1.00 0.00 N HETATM 185 CA DBB A 16 15.446 4.269 1.941 1.00 0.00 C HETATM 186 C DBB A 16 14.142 4.031 2.699 1.00 0.00 C HETATM 187 O DBB A 16 14.080 3.194 3.597 1.00 0.00 O HETATM 188 CB DBB A 16 16.254 5.369 2.638 1.00 0.00 C HETATM 189 CG DBB A 16 15.941 6.719 1.990 1.00 0.00 C HETATM 0 HG3 DBB A 16 16.208 6.686 0.934 1.00 0.00 H new HETATM 0 HG2 DBB A 16 14.877 6.932 2.089 1.00 0.00 H new HETATM 0 HG1 DBB A 16 16.515 7.502 2.485 1.00 0.00 H new HETATM 0 HB2 DBB A 16 17.320 5.156 2.562 1.00 0.00 H new HETATM 0 HA DBB A 16 15.211 4.585 0.925 1.00 0.00 H new HETATM 0 H DBB A 16 15.873 2.184 2.300 1.00 0.00 H new ATOM 196 N GLY A 17 13.107 4.775 2.329 1.00 0.00 N ATOM 197 CA GLY A 17 11.808 4.641 2.982 1.00 0.00 C ATOM 198 C GLY A 17 11.528 3.189 3.362 1.00 0.00 C ATOM 199 O GLY A 17 11.701 2.280 2.552 1.00 0.00 O ATOM 0 H GLY A 17 13.139 5.473 1.586 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.781 5.265 3.875 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.024 5.003 2.316 1.00 0.00 H new HETATM 203 N DBU A 18 11.089 2.979 4.595 1.00 0.00 N HETATM 204 CA DBU A 18 10.804 1.667 5.028 1.00 0.00 C HETATM 205 CB DBU A 18 10.033 0.674 4.407 1.00 0.00 C HETATM 206 CG DBU A 18 9.314 0.817 3.088 1.00 0.00 C HETATM 207 C DBU A 18 11.485 1.409 6.351 1.00 0.00 C HETATM 208 O DBU A 18 10.854 1.313 7.406 1.00 0.00 O HETATM 0 HG3 DBU A 18 8.590 1.629 3.155 1.00 0.00 H new HETATM 0 HG2 DBU A 18 10.036 1.039 2.302 1.00 0.00 H new HETATM 0 HG1 DBU A 18 8.796 -0.113 2.853 1.00 0.00 H new HETATM 0 HB DBU A 18 9.946 -0.283 4.921 1.00 0.00 H new HETATM 0 H2 DBU A 18 11.674 3.589 5.166 1.00 0.00 H new ATOM 214 N CYS A 19 12.807 1.292 6.288 1.00 0.00 N ATOM 215 CA CYS A 19 13.600 1.039 7.486 1.00 0.00 C ATOM 216 C CYS A 19 14.903 1.837 7.451 1.00 0.00 C ATOM 217 O CYS A 19 15.783 1.649 8.291 1.00 0.00 O ATOM 218 CB CYS A 19 13.903 -0.457 7.592 1.00 0.00 C ATOM 219 SG CYS A 19 15.210 -0.903 6.433 1.00 0.00 S ATOM 0 H CYS A 19 13.349 1.368 5.427 1.00 0.00 H new ATOM 0 HA CYS A 19 13.029 1.357 8.358 1.00 0.00 H new ATOM 0 HB2 CYS A 19 14.207 -0.704 8.609 1.00 0.00 H new ATOM 0 HB3 CYS A 19 13.004 -1.035 7.379 1.00 0.00 H new ATOM 224 N CYS A 20 15.016 2.730 6.473 1.00 0.00 N ATOM 225 CA CYS A 20 16.211 3.554 6.335 1.00 0.00 C ATOM 226 C CYS A 20 16.046 4.879 7.076 1.00 0.00 C ATOM 227 O CYS A 20 14.941 5.397 7.084 1.00 0.00 O ATOM 228 CB CYS A 20 16.481 3.821 4.853 1.00 0.00 C ATOM 229 SG CYS A 20 15.806 5.435 4.391 1.00 0.00 S ATOM 230 OXT CYS A 20 17.026 5.355 7.624 1.00 0.00 O ATOM 0 H CYS A 20 14.299 2.901 5.768 1.00 0.00 H new ATOM 0 HA CYS A 20 17.054 3.018 6.771 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.553 3.795 4.658 1.00 0.00 H new ATOM 0 HB3 CYS A 20 16.028 3.039 4.244 1.00 0.00 H new TER 235 CYS A 20