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 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 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+ -179:sc= -0.177 (180deg=-0.195) USER MOD Single : A 15 GLN : amide:sc= -0.413 X(o=-0.41,f=-0.83) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.783 5.595 2.633 1.00 0.00 N ATOM 2 CA GLY A 1 4.015 6.426 2.743 1.00 0.00 C ATOM 3 C GLY A 1 5.228 5.518 2.913 1.00 0.00 C ATOM 4 O GLY A 1 6.356 5.992 3.051 1.00 0.00 O ATOM 0 H1 GLY A 1 1.958 6.214 2.500 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.869 4.953 1.820 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.661 5.038 3.503 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.131 7.043 1.852 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.934 7.105 3.592 1.00 0.00 H new ATOM 10 N ARG A 2 4.989 4.211 2.895 1.00 0.00 N ATOM 11 CA ARG A 2 6.072 3.245 3.043 1.00 0.00 C ATOM 12 C ARG A 2 7.055 3.355 1.882 1.00 0.00 C ATOM 13 O ARG A 2 8.267 3.284 2.075 1.00 0.00 O ATOM 14 CB ARG A 2 5.505 1.826 3.101 1.00 0.00 C ATOM 15 CG ARG A 2 4.786 1.615 4.436 1.00 0.00 C ATOM 16 CD ARG A 2 4.194 0.206 4.480 1.00 0.00 C ATOM 17 NE ARG A 2 3.528 -0.021 5.758 1.00 0.00 N ATOM 18 CZ ARG A 2 2.212 0.119 5.881 1.00 0.00 C ATOM 19 NH1 ARG A 2 1.491 0.467 4.849 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 1.639 -0.090 7.036 1.00 0.00 N ATOM 0 H ARG A 2 4.063 3.798 2.780 1.00 0.00 H new ATOM 0 HA ARG A 2 6.600 3.463 3.972 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.813 1.666 2.274 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.308 1.098 2.990 1.00 0.00 H new ATOM 0 HG2 ARG A 2 5.483 1.754 5.262 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.996 2.357 4.557 1.00 0.00 H new ATOM 0 HD2 ARG A 2 3.484 0.076 3.663 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.983 -0.532 4.336 1.00 0.00 H new ATOM 0 HE ARG A 2 4.082 -0.292 6.571 1.00 0.00 H new ATOM 0 HH11 ARG A 2 1.938 0.632 3.947 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.481 0.574 4.945 1.00 0.00 H new ATOM 0 HH21 ARG A 2 2.201 -0.360 7.843 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.629 0.017 7.131 1.00 0.00 H new ATOM 34 N ILE A 3 6.521 3.531 0.679 1.00 0.00 N ATOM 35 CA ILE A 3 7.359 3.651 -0.510 1.00 0.00 C ATOM 36 C ILE A 3 7.980 5.043 -0.588 1.00 0.00 C ATOM 37 O ILE A 3 8.730 5.346 -1.515 1.00 0.00 O ATOM 38 CB ILE A 3 6.529 3.385 -1.764 1.00 0.00 C ATOM 39 CG1 ILE A 3 5.931 1.978 -1.689 1.00 0.00 C ATOM 40 CG2 ILE A 3 7.424 3.491 -3.001 1.00 0.00 C ATOM 41 CD1 ILE A 3 7.057 0.946 -1.609 1.00 0.00 C ATOM 0 H ILE A 3 5.519 3.594 0.501 1.00 0.00 H new ATOM 0 HA ILE A 3 8.159 2.913 -0.445 1.00 0.00 H new ATOM 0 HB ILE A 3 5.727 4.120 -1.831 1.00 0.00 H new ATOM 0 HG12 ILE A 3 5.283 1.893 -0.816 1.00 0.00 H new ATOM 0 HG13 ILE A 3 5.311 1.788 -2.565 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.832 3.301 -3.896 1.00 0.00 H new ATOM 0 HG22 ILE A 3 7.853 4.492 -3.055 1.00 0.00 H new ATOM 0 HG23 ILE A 3 8.226 2.756 -2.934 1.00 0.00 H new ATOM 0 HD11 ILE A 3 6.630 -0.055 -1.556 1.00 0.00 H new ATOM 0 HD12 ILE A 3 7.687 1.025 -2.495 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.658 1.132 -0.719 1.00 0.00 H new ATOM 53 N ASP A 4 7.654 5.888 0.385 1.00 0.00 N ATOM 54 CA ASP A 4 8.181 7.247 0.410 1.00 0.00 C ATOM 55 C ASP A 4 9.581 7.267 1.015 1.00 0.00 C ATOM 56 O ASP A 4 9.754 7.028 2.210 1.00 0.00 O ATOM 57 CB ASP A 4 7.257 8.150 1.230 1.00 0.00 C ATOM 58 CG ASP A 4 7.636 9.611 1.021 1.00 0.00 C ATOM 59 OD1 ASP A 4 8.318 9.893 0.048 1.00 0.00 O ATOM 60 OD2 ASP A 4 7.241 10.428 1.835 1.00 0.00 O1- ATOM 0 H ASP A 4 7.033 5.658 1.160 1.00 0.00 H new ATOM 0 HA ASP A 4 8.234 7.615 -0.615 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.221 7.989 0.934 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.330 7.895 2.287 1.00 0.00 H new HETATM 65 N DBU A 5 10.576 7.550 0.180 1.00 0.00 N HETATM 66 CA DBU A 5 11.912 7.593 0.627 1.00 0.00 C HETATM 67 CB DBU A 5 12.536 8.560 1.423 1.00 0.00 C HETATM 68 CG DBU A 5 11.857 9.790 1.974 1.00 0.00 C HETATM 69 C DBU A 5 12.680 6.395 0.121 1.00 0.00 C HETATM 70 O DBU A 5 13.909 6.402 0.046 1.00 0.00 O HETATM 0 HG3 DBU A 5 11.483 10.399 1.151 1.00 0.00 H new HETATM 0 HG2 DBU A 5 11.025 9.491 2.612 1.00 0.00 H new HETATM 0 HG1 DBU A 5 12.572 10.370 2.558 1.00 0.00 H new HETATM 0 HB DBU A 5 13.589 8.414 1.663 1.00 0.00 H new ATOM 76 N CYS A 6 11.942 5.349 -0.232 1.00 0.00 N ATOM 77 CA CYS A 6 12.557 4.129 -0.739 1.00 0.00 C ATOM 78 C CYS A 6 12.442 4.066 -2.257 1.00 0.00 C ATOM 79 O CYS A 6 11.437 4.481 -2.833 1.00 0.00 O ATOM 80 CB CYS A 6 11.877 2.906 -0.121 1.00 0.00 C ATOM 81 SG CYS A 6 12.312 1.427 -1.072 1.00 0.00 S ATOM 0 H CYS A 6 10.924 5.321 -0.177 1.00 0.00 H new ATOM 0 HA CYS A 6 13.612 4.133 -0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 6 12.189 2.789 0.917 1.00 0.00 H new ATOM 0 HB3 CYS A 6 10.796 3.042 -0.115 1.00 0.00 H new ATOM 86 N PRO A 7 13.449 3.551 -2.907 1.00 0.00 N ATOM 87 CA PRO A 7 13.476 3.429 -4.393 1.00 0.00 C ATOM 88 C PRO A 7 12.227 2.746 -4.937 1.00 0.00 C ATOM 89 O PRO A 7 12.016 2.703 -6.149 1.00 0.00 O ATOM 90 CB PRO A 7 14.724 2.588 -4.670 1.00 0.00 C ATOM 91 CG PRO A 7 15.604 2.778 -3.480 1.00 0.00 C ATOM 92 CD PRO A 7 14.679 3.034 -2.291 1.00 0.00 C ATOM 0 HA PRO A 7 13.500 4.403 -4.881 1.00 0.00 H new ATOM 0 HB2 PRO A 7 14.467 1.537 -4.805 1.00 0.00 H new ATOM 0 HB3 PRO A 7 15.222 2.914 -5.583 1.00 0.00 H new ATOM 0 HG2 PRO A 7 16.220 1.895 -3.309 1.00 0.00 H new ATOM 0 HG3 PRO A 7 16.283 3.617 -3.630 1.00 0.00 H new ATOM 0 HD2 PRO A 7 14.490 2.120 -1.727 1.00 0.00 H new ATOM 0 HD3 PRO A 7 15.111 3.754 -1.596 1.00 0.00 H new ATOM 100 N ALA A 8 11.408 2.213 -4.033 1.00 0.00 N ATOM 101 CA ALA A 8 10.179 1.535 -4.432 1.00 0.00 C ATOM 102 C ALA A 8 10.432 0.044 -4.631 1.00 0.00 C ATOM 103 O ALA A 8 9.756 -0.609 -5.425 1.00 0.00 O ATOM 104 CB ALA A 8 9.642 2.142 -5.729 1.00 0.00 C ATOM 0 H ALA A 8 11.572 2.237 -3.027 1.00 0.00 H new ATOM 0 HA ALA A 8 9.441 1.665 -3.640 1.00 0.00 H new ATOM 0 HB1 ALA A 8 8.725 1.629 -6.018 1.00 0.00 H new ATOM 0 HB2 ALA A 8 9.433 3.201 -5.576 1.00 0.00 H new ATOM 0 HB3 ALA A 8 10.385 2.029 -6.518 1.00 0.00 H new ATOM 110 N GLY A 9 11.406 -0.488 -3.902 1.00 0.00 N ATOM 111 CA GLY A 9 11.740 -1.903 -4.004 1.00 0.00 C ATOM 112 C GLY A 9 10.923 -2.728 -3.014 1.00 0.00 C ATOM 113 O GLY A 9 11.262 -3.873 -2.718 1.00 0.00 O ATOM 0 H GLY A 9 11.975 0.036 -3.237 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.551 -2.253 -5.019 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.803 -2.045 -3.811 1.00 0.00 H new ATOM 117 N GLY A 10 9.849 -2.136 -2.502 1.00 0.00 N ATOM 118 CA GLY A 10 8.993 -2.823 -1.541 1.00 0.00 C ATOM 119 C GLY A 10 9.684 -2.942 -0.188 1.00 0.00 C ATOM 120 O GLY A 10 9.150 -2.514 0.833 1.00 0.00 O ATOM 0 H GLY A 10 9.552 -1.188 -2.734 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.055 -2.279 -1.429 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.743 -3.816 -1.915 1.00 0.00 H new ATOM 124 N GLY A 11 10.882 -3.521 -0.192 1.00 0.00 N ATOM 125 CA GLY A 11 11.645 -3.683 1.042 1.00 0.00 C ATOM 126 C GLY A 11 12.003 -2.330 1.640 1.00 0.00 C ATOM 127 O GLY A 11 12.044 -2.172 2.859 1.00 0.00 O ATOM 0 H GLY A 11 11.342 -3.883 -1.028 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.064 -4.261 1.761 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.555 -4.248 0.840 1.00 0.00 H new HETATM 131 N DBB A 12 12.269 -1.359 0.774 1.00 0.00 N HETATM 132 CA DBB A 12 12.633 -0.020 1.224 1.00 0.00 C HETATM 133 C DBB A 12 13.449 -0.096 2.514 1.00 0.00 C HETATM 134 O DBB A 12 13.429 0.822 3.333 1.00 0.00 O HETATM 135 CB DBB A 12 13.440 0.694 0.142 1.00 0.00 C HETATM 136 CG DBB A 12 14.281 1.796 0.780 1.00 0.00 C HETATM 0 HG3 DBB A 12 13.626 2.512 1.277 1.00 0.00 H new HETATM 0 HG2 DBB A 12 14.961 1.358 1.511 1.00 0.00 H new HETATM 0 HG1 DBB A 12 14.858 2.306 0.009 1.00 0.00 H new HETATM 0 HB3 DBB A 12 14.084 -0.017 -0.375 1.00 0.00 H new HETATM 0 HA DBB A 12 11.719 0.542 1.418 1.00 0.00 H new HETATM 0 H1 DBB A 12 11.720 -1.479 -0.077 1.00 0.00 H new HETATM 143 N DAL A 13 14.165 -1.197 2.691 1.00 0.00 N HETATM 144 CA DAL A 13 14.978 -1.382 3.885 1.00 0.00 C HETATM 145 CB DAL A 13 14.099 -1.317 5.133 1.00 0.00 C HETATM 146 C DAL A 13 16.063 -0.299 3.972 1.00 0.00 C HETATM 147 O DAL A 13 15.743 0.875 4.164 1.00 0.00 O HETATM 0 HB3 DAL A 13 13.608 -0.345 5.182 1.00 0.00 H new HETATM 0 HB2 DAL A 13 13.345 -2.103 5.088 1.00 0.00 H new HETATM 0 HA DAL A 13 15.455 -2.360 3.825 1.00 0.00 H new ATOM 152 N GLU A 14 17.339 -0.685 3.832 1.00 0.00 N ATOM 153 CA GLU A 14 18.428 0.277 3.907 1.00 0.00 C ATOM 154 C GLU A 14 18.524 1.085 2.616 1.00 0.00 C ATOM 155 O GLU A 14 19.484 1.823 2.404 1.00 0.00 O ATOM 156 CB GLU A 14 19.748 -0.452 4.153 1.00 0.00 C ATOM 157 CG GLU A 14 19.755 -1.040 5.565 1.00 0.00 C ATOM 158 CD GLU A 14 19.005 -2.367 5.582 1.00 0.00 C ATOM 159 OE1 GLU A 14 18.448 -2.724 4.558 1.00 0.00 O ATOM 160 OE2 GLU A 14 19.002 -3.010 6.619 1.00 0.00 O1- ATOM 0 H GLU A 14 17.632 -1.648 3.668 1.00 0.00 H new ATOM 0 HA GLU A 14 18.228 0.960 4.733 1.00 0.00 H new ATOM 0 HB2 GLU A 14 19.879 -1.245 3.417 1.00 0.00 H new ATOM 0 HB3 GLU A 14 20.584 0.237 4.031 1.00 0.00 H new ATOM 0 HG2 GLU A 14 20.781 -1.189 5.901 1.00 0.00 H new ATOM 0 HG3 GLU A 14 19.290 -0.341 6.261 1.00 0.00 H new ATOM 167 N GLN A 15 17.521 0.936 1.756 1.00 0.00 N ATOM 168 CA GLN A 15 17.500 1.654 0.486 1.00 0.00 C ATOM 169 C GLN A 15 16.742 2.971 0.614 1.00 0.00 C ATOM 170 O GLN A 15 16.665 3.751 -0.329 1.00 0.00 O ATOM 171 CB GLN A 15 16.848 0.782 -0.595 1.00 0.00 C ATOM 172 CG GLN A 15 17.818 -0.325 -1.009 1.00 0.00 C ATOM 173 CD GLN A 15 19.071 0.284 -1.632 1.00 0.00 C ATOM 174 OE1 GLN A 15 18.977 1.093 -2.554 1.00 0.00 O ATOM 175 NE2 GLN A 15 20.245 -0.060 -1.180 1.00 0.00 N ATOM 0 H GLN A 15 16.717 0.329 1.914 1.00 0.00 H new ATOM 0 HA GLN A 15 18.529 1.877 0.203 1.00 0.00 H new ATOM 0 HB2 GLN A 15 15.923 0.347 -0.218 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.584 1.392 -1.459 1.00 0.00 H new ATOM 0 HG2 GLN A 15 18.089 -0.926 -0.141 1.00 0.00 H new ATOM 0 HG3 GLN A 15 17.336 -0.994 -1.722 1.00 0.00 H new ATOM 0 HE21 GLN A 15 20.321 -0.731 -0.415 1.00 0.00 H new ATOM 0 HE22 GLN A 15 21.088 0.342 -1.591 1.00 0.00 H new HETATM 184 N DBB A 16 16.165 3.192 1.781 1.00 0.00 N HETATM 185 CA DBB A 16 15.387 4.404 2.032 1.00 0.00 C HETATM 186 C DBB A 16 14.084 4.074 2.771 1.00 0.00 C HETATM 187 O DBB A 16 13.983 3.069 3.477 1.00 0.00 O HETATM 188 CB DBB A 16 16.216 5.401 2.854 1.00 0.00 C HETATM 189 CG DBB A 16 15.346 6.015 3.952 1.00 0.00 C HETATM 0 HG3 DBB A 16 14.502 6.535 3.499 1.00 0.00 H new HETATM 0 HG2 DBB A 16 14.977 5.226 4.608 1.00 0.00 H new HETATM 0 HG1 DBB A 16 15.938 6.722 4.533 1.00 0.00 H new HETATM 0 HB2 DBB A 16 16.607 6.185 2.206 1.00 0.00 H new HETATM 0 HA DBB A 16 15.134 4.853 1.071 1.00 0.00 H new HETATM 0 H DBB A 16 15.813 2.286 2.091 1.00 0.00 H new ATOM 196 N GLY A 17 13.098 4.941 2.622 1.00 0.00 N ATOM 197 CA GLY A 17 11.815 4.741 3.291 1.00 0.00 C ATOM 198 C GLY A 17 11.598 3.269 3.617 1.00 0.00 C ATOM 199 O GLY A 17 11.974 2.393 2.844 1.00 0.00 O ATOM 0 H GLY A 17 13.155 5.784 2.050 1.00 0.00 H new ATOM 0 HA2 GLY A 17 11.782 5.330 4.208 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.007 5.100 2.653 1.00 0.00 H new HETATM 203 N DBU A 18 10.991 3.003 4.767 1.00 0.00 N HETATM 204 CA DBU A 18 10.744 1.675 5.171 1.00 0.00 C HETATM 205 CB DBU A 18 9.883 0.730 4.599 1.00 0.00 C HETATM 206 CG DBU A 18 9.021 0.976 3.385 1.00 0.00 C HETATM 207 C DBU A 18 11.566 1.329 6.390 1.00 0.00 C HETATM 208 O DBU A 18 11.053 0.878 7.413 1.00 0.00 O HETATM 0 HG3 DBU A 18 8.334 1.798 3.587 1.00 0.00 H new HETATM 0 HG2 DBU A 18 9.654 1.232 2.535 1.00 0.00 H new HETATM 0 HG1 DBU A 18 8.451 0.076 3.155 1.00 0.00 H new HETATM 0 HB DBU A 18 9.832 -0.254 5.064 1.00 0.00 H new ATOM 214 N CYS A 19 12.874 1.539 6.272 1.00 0.00 N ATOM 215 CA CYS A 19 13.790 1.247 7.366 1.00 0.00 C ATOM 216 C CYS A 19 15.178 1.758 7.019 1.00 0.00 C ATOM 217 O CYS A 19 16.189 1.170 7.409 1.00 0.00 O ATOM 218 CB CYS A 19 13.843 -0.264 7.607 1.00 0.00 C ATOM 219 SG CYS A 19 15.136 -1.001 6.580 1.00 0.00 S ATOM 0 H CYS A 19 13.320 1.909 5.433 1.00 0.00 H new ATOM 0 HA CYS A 19 13.439 1.742 8.271 1.00 0.00 H new ATOM 0 HB2 CYS A 19 14.041 -0.467 8.659 1.00 0.00 H new ATOM 0 HB3 CYS A 19 12.878 -0.713 7.372 1.00 0.00 H new ATOM 224 N CYS A 20 15.219 2.845 6.257 1.00 0.00 N ATOM 225 CA CYS A 20 16.491 3.424 5.839 1.00 0.00 C ATOM 226 C CYS A 20 16.520 4.920 6.115 1.00 0.00 C ATOM 227 O CYS A 20 17.576 5.508 5.961 1.00 0.00 O ATOM 228 CB CYS A 20 16.694 3.182 4.352 1.00 0.00 C ATOM 229 SG CYS A 20 17.620 4.543 3.605 1.00 0.00 S ATOM 230 OXT CYS A 20 15.481 5.460 6.460 1.00 0.00 O ATOM 0 H CYS A 20 14.394 3.340 5.918 1.00 0.00 H new ATOM 0 HA CYS A 20 17.291 2.949 6.407 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.229 2.245 4.201 1.00 0.00 H new ATOM 0 HB3 CYS A 20 15.727 3.080 3.860 1.00 0.00 H new TER 235 CYS A 20