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+ 173:sc= 0.0542 (180deg=0.0209) USER MOD Single : A 15 GLN : amide:sc= -0.296 X(o=-0.3,f=-0.57) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.578 3.662 2.698 1.00 0.00 N ATOM 2 CA GLY A 1 3.889 3.756 3.402 1.00 0.00 C ATOM 3 C GLY A 1 4.981 3.143 2.531 1.00 0.00 C ATOM 4 O GLY A 1 5.976 3.794 2.216 1.00 0.00 O ATOM 0 H1 GLY A 1 1.818 3.970 3.337 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.591 4.273 1.856 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.409 2.677 2.409 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.124 4.798 3.618 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.838 3.236 4.359 1.00 0.00 H new ATOM 10 N ARG A 2 4.786 1.886 2.145 1.00 0.00 N ATOM 11 CA ARG A 2 5.763 1.195 1.312 1.00 0.00 C ATOM 12 C ARG A 2 5.904 1.892 -0.038 1.00 0.00 C ATOM 13 O ARG A 2 4.917 2.337 -0.624 1.00 0.00 O ATOM 14 CB ARG A 2 5.330 -0.256 1.096 1.00 0.00 C ATOM 15 CG ARG A 2 5.380 -1.009 2.427 1.00 0.00 C ATOM 16 CD ARG A 2 4.887 -2.441 2.224 1.00 0.00 C ATOM 17 NE ARG A 2 5.772 -3.157 1.313 1.00 0.00 N ATOM 18 CZ ARG A 2 6.889 -3.732 1.749 1.00 0.00 C ATOM 19 NH1 ARG A 2 7.208 -3.659 3.013 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 7.666 -4.366 0.915 1.00 0.00 N ATOM 0 H ARG A 2 3.968 1.330 2.393 1.00 0.00 H new ATOM 0 HA ARG A 2 6.727 1.215 1.821 1.00 0.00 H new ATOM 0 HB2 ARG A 2 4.321 -0.288 0.686 1.00 0.00 H new ATOM 0 HB3 ARG A 2 5.984 -0.737 0.369 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.399 -1.016 2.815 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.761 -0.502 3.167 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.846 -2.958 3.183 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.873 -2.430 1.824 1.00 0.00 H new ATOM 0 HE ARG A 2 5.530 -3.218 0.324 1.00 0.00 H new ATOM 0 HH11 ARG A 2 6.601 -3.162 3.664 1.00 0.00 H new ATOM 0 HH12 ARG A 2 8.064 -4.099 3.349 1.00 0.00 H new ATOM 0 HH21 ARG A 2 7.417 -4.421 -0.073 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.523 -4.807 1.250 1.00 0.00 H new ATOM 34 N ILE A 3 7.138 1.982 -0.526 1.00 0.00 N ATOM 35 CA ILE A 3 7.396 2.616 -1.813 1.00 0.00 C ATOM 36 C ILE A 3 7.251 4.131 -1.702 1.00 0.00 C ATOM 37 O ILE A 3 7.874 4.880 -2.455 1.00 0.00 O ATOM 38 CB ILE A 3 6.418 2.085 -2.862 1.00 0.00 C ATOM 39 CG1 ILE A 3 6.563 0.565 -2.969 1.00 0.00 C ATOM 40 CG2 ILE A 3 6.727 2.721 -4.218 1.00 0.00 C ATOM 41 CD1 ILE A 3 7.996 0.215 -3.378 1.00 0.00 C ATOM 0 H ILE A 3 7.969 1.626 -0.053 1.00 0.00 H new ATOM 0 HA ILE A 3 8.416 2.380 -2.115 1.00 0.00 H new ATOM 0 HB ILE A 3 5.399 2.335 -2.567 1.00 0.00 H new ATOM 0 HG12 ILE A 3 6.322 0.098 -2.014 1.00 0.00 H new ATOM 0 HG13 ILE A 3 5.858 0.173 -3.702 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.030 2.342 -4.965 1.00 0.00 H new ATOM 0 HG22 ILE A 3 6.626 3.804 -4.144 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.746 2.471 -4.513 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.099 -0.867 -3.454 1.00 0.00 H new ATOM 0 HD12 ILE A 3 8.220 0.669 -4.343 1.00 0.00 H new ATOM 0 HD13 ILE A 3 8.691 0.594 -2.629 1.00 0.00 H new ATOM 53 N ASP A 4 6.427 4.575 -0.759 1.00 0.00 N ATOM 54 CA ASP A 4 6.217 6.003 -0.552 1.00 0.00 C ATOM 55 C ASP A 4 7.514 6.678 -0.119 1.00 0.00 C ATOM 56 O ASP A 4 7.788 7.817 -0.496 1.00 0.00 O ATOM 57 CB ASP A 4 5.142 6.224 0.514 1.00 0.00 C ATOM 58 CG ASP A 4 3.757 6.167 -0.121 1.00 0.00 C ATOM 59 OD1 ASP A 4 3.687 6.123 -1.338 1.00 0.00 O ATOM 60 OD2 ASP A 4 2.788 6.169 0.619 1.00 0.00 O1- ATOM 0 H ASP A 4 5.897 3.972 -0.130 1.00 0.00 H new ATOM 0 HA ASP A 4 5.889 6.443 -1.494 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.227 5.464 1.290 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.290 7.190 0.997 1.00 0.00 H new HETATM 65 N DBU A 5 8.307 5.968 0.677 1.00 0.00 N HETATM 66 CA DBU A 5 9.536 6.487 1.133 1.00 0.00 C HETATM 67 CB DBU A 5 9.765 7.431 2.141 1.00 0.00 C HETATM 68 CG DBU A 5 8.687 8.094 2.962 1.00 0.00 C HETATM 69 C DBU A 5 10.687 5.879 0.367 1.00 0.00 C HETATM 70 O DBU A 5 11.710 6.520 0.124 1.00 0.00 O HETATM 0 HG3 DBU A 5 8.014 8.643 2.303 1.00 0.00 H new HETATM 0 HG2 DBU A 5 8.124 7.335 3.504 1.00 0.00 H new HETATM 0 HG1 DBU A 5 9.143 8.784 3.672 1.00 0.00 H new HETATM 0 HB DBU A 5 10.799 7.707 2.348 1.00 0.00 H new ATOM 76 N CYS A 6 10.515 4.619 -0.020 1.00 0.00 N ATOM 77 CA CYS A 6 11.545 3.917 -0.778 1.00 0.00 C ATOM 78 C CYS A 6 10.951 3.326 -2.052 1.00 0.00 C ATOM 79 O CYS A 6 10.453 2.200 -2.059 1.00 0.00 O ATOM 80 CB CYS A 6 12.153 2.803 0.077 1.00 0.00 C ATOM 81 SG CYS A 6 12.557 1.387 -0.976 1.00 0.00 S ATOM 0 H CYS A 6 9.680 4.067 0.176 1.00 0.00 H new ATOM 0 HA CYS A 6 12.326 4.627 -1.050 1.00 0.00 H new ATOM 0 HB2 CYS A 6 13.050 3.164 0.579 1.00 0.00 H new ATOM 0 HB3 CYS A 6 11.451 2.503 0.855 1.00 0.00 H new ATOM 86 N PRO A 7 11.008 4.065 -3.126 1.00 0.00 N ATOM 87 CA PRO A 7 10.486 3.613 -4.447 1.00 0.00 C ATOM 88 C PRO A 7 11.410 2.596 -5.112 1.00 0.00 C ATOM 89 O PRO A 7 11.061 1.999 -6.132 1.00 0.00 O ATOM 90 CB PRO A 7 10.412 4.901 -5.268 1.00 0.00 C ATOM 91 CG PRO A 7 11.429 5.816 -4.667 1.00 0.00 C ATOM 92 CD PRO A 7 11.581 5.418 -3.194 1.00 0.00 C ATOM 0 HA PRO A 7 9.526 3.106 -4.356 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.629 4.710 -6.319 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.415 5.339 -5.223 1.00 0.00 H new ATOM 0 HG2 PRO A 7 12.382 5.729 -5.190 1.00 0.00 H new ATOM 0 HG3 PRO A 7 11.111 6.855 -4.754 1.00 0.00 H new ATOM 0 HD2 PRO A 7 12.626 5.424 -2.886 1.00 0.00 H new ATOM 0 HD3 PRO A 7 11.051 6.109 -2.538 1.00 0.00 H new ATOM 100 N ALA A 8 12.587 2.402 -4.529 1.00 0.00 N ATOM 101 CA ALA A 8 13.559 1.466 -5.082 1.00 0.00 C ATOM 102 C ALA A 8 13.024 0.038 -5.020 1.00 0.00 C ATOM 103 O ALA A 8 13.229 -0.752 -5.941 1.00 0.00 O ATOM 104 CB ALA A 8 14.873 1.554 -4.304 1.00 0.00 C ATOM 0 H ALA A 8 12.890 2.877 -3.679 1.00 0.00 H new ATOM 0 HA ALA A 8 13.736 1.731 -6.124 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.592 0.851 -4.724 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.271 2.566 -4.375 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.694 1.307 -3.258 1.00 0.00 H new ATOM 110 N GLY A 9 12.337 -0.285 -3.929 1.00 0.00 N ATOM 111 CA GLY A 9 11.788 -1.623 -3.752 1.00 0.00 C ATOM 112 C GLY A 9 10.774 -1.649 -2.613 1.00 0.00 C ATOM 113 O GLY A 9 10.728 -0.736 -1.790 1.00 0.00 O ATOM 0 H GLY A 9 12.148 0.357 -3.159 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.311 -1.950 -4.676 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.594 -2.326 -3.543 1.00 0.00 H new ATOM 117 N GLY A 10 9.966 -2.702 -2.571 1.00 0.00 N ATOM 118 CA GLY A 10 8.961 -2.840 -1.524 1.00 0.00 C ATOM 119 C GLY A 10 9.616 -2.953 -0.152 1.00 0.00 C ATOM 120 O GLY A 10 9.072 -2.481 0.847 1.00 0.00 O ATOM 0 H GLY A 10 9.986 -3.468 -3.245 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.291 -1.980 -1.542 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.351 -3.723 -1.714 1.00 0.00 H new ATOM 124 N GLY A 11 10.786 -3.582 -0.109 1.00 0.00 N ATOM 125 CA GLY A 11 11.507 -3.749 1.146 1.00 0.00 C ATOM 126 C GLY A 11 11.913 -2.397 1.726 1.00 0.00 C ATOM 127 O GLY A 11 11.896 -2.202 2.941 1.00 0.00 O ATOM 0 H GLY A 11 11.252 -3.982 -0.923 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.881 -4.283 1.861 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.395 -4.360 0.981 1.00 0.00 H new HETATM 131 N DBB A 12 12.275 -1.468 0.848 1.00 0.00 N HETATM 132 CA DBB A 12 12.695 -0.141 1.284 1.00 0.00 C HETATM 133 C DBB A 12 13.457 -0.226 2.604 1.00 0.00 C HETATM 134 O DBB A 12 13.432 0.706 3.406 1.00 0.00 O HETATM 135 CB DBB A 12 13.587 0.501 0.220 1.00 0.00 C HETATM 136 CG DBB A 12 14.549 1.486 0.887 1.00 0.00 C HETATM 0 HG3 DBB A 12 13.979 2.261 1.399 1.00 0.00 H new HETATM 0 HG2 DBB A 12 15.170 0.956 1.609 1.00 0.00 H new HETATM 0 HG1 DBB A 12 15.185 1.944 0.129 1.00 0.00 H new HETATM 0 HB3 DBB A 12 14.148 -0.268 -0.312 1.00 0.00 H new HETATM 0 HA DBB A 12 11.805 0.471 1.429 1.00 0.00 H new HETATM 0 H1 DBB A 12 11.753 -1.578 -0.021 1.00 0.00 H new HETATM 143 N DAL A 13 14.128 -1.353 2.821 1.00 0.00 N HETATM 144 CA DAL A 13 14.891 -1.550 4.048 1.00 0.00 C HETATM 145 CB DAL A 13 13.968 -1.434 5.261 1.00 0.00 C HETATM 146 C DAL A 13 15.991 -0.483 4.117 1.00 0.00 C HETATM 147 O DAL A 13 15.674 0.706 4.154 1.00 0.00 O HETATM 0 HB3 DAL A 13 13.512 -0.444 5.278 1.00 0.00 H new HETATM 0 HB2 DAL A 13 13.188 -2.192 5.198 1.00 0.00 H new HETATM 0 HA DAL A 13 15.340 -2.543 4.051 1.00 0.00 H new ATOM 152 N GLU A 14 17.255 -0.896 4.112 1.00 0.00 N ATOM 153 CA GLU A 14 18.358 0.055 4.157 1.00 0.00 C ATOM 154 C GLU A 14 18.499 0.777 2.821 1.00 0.00 C ATOM 155 O GLU A 14 19.335 1.668 2.671 1.00 0.00 O ATOM 156 CB GLU A 14 19.664 -0.674 4.485 1.00 0.00 C ATOM 157 CG GLU A 14 19.614 -1.185 5.927 1.00 0.00 C ATOM 158 CD GLU A 14 18.900 -2.532 5.977 1.00 0.00 C ATOM 159 OE1 GLU A 14 18.356 -2.931 4.961 1.00 0.00 O ATOM 160 OE2 GLU A 14 18.907 -3.145 7.033 1.00 0.00 O1- ATOM 0 H GLU A 14 17.538 -1.875 4.078 1.00 0.00 H new ATOM 0 HA GLU A 14 18.147 0.790 4.934 1.00 0.00 H new ATOM 0 HB2 GLU A 14 19.811 -1.507 3.797 1.00 0.00 H new ATOM 0 HB3 GLU A 14 20.511 -0.001 4.355 1.00 0.00 H new ATOM 0 HG2 GLU A 14 20.625 -1.285 6.322 1.00 0.00 H new ATOM 0 HG3 GLU A 14 19.095 -0.465 6.559 1.00 0.00 H new ATOM 167 N GLN A 15 17.676 0.385 1.854 1.00 0.00 N ATOM 168 CA GLN A 15 17.719 1.002 0.533 1.00 0.00 C ATOM 169 C GLN A 15 17.101 2.396 0.573 1.00 0.00 C ATOM 170 O GLN A 15 17.083 3.108 -0.432 1.00 0.00 O ATOM 171 CB GLN A 15 16.958 0.136 -0.474 1.00 0.00 C ATOM 172 CG GLN A 15 17.708 -1.182 -0.681 1.00 0.00 C ATOM 173 CD GLN A 15 19.074 -0.911 -1.303 1.00 0.00 C ATOM 174 OE1 GLN A 15 19.179 -0.155 -2.269 1.00 0.00 O ATOM 175 NE2 GLN A 15 20.132 -1.488 -0.803 1.00 0.00 N ATOM 0 H GLN A 15 16.977 -0.350 1.958 1.00 0.00 H new ATOM 0 HA GLN A 15 18.762 1.086 0.226 1.00 0.00 H new ATOM 0 HB2 GLN A 15 15.949 -0.060 -0.112 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.859 0.664 -1.423 1.00 0.00 H new ATOM 0 HG2 GLN A 15 17.829 -1.695 0.273 1.00 0.00 H new ATOM 0 HG3 GLN A 15 17.129 -1.842 -1.327 1.00 0.00 H new ATOM 0 HE21 GLN A 15 20.041 -2.114 -0.003 1.00 0.00 H new ATOM 0 HE22 GLN A 15 21.050 -1.313 -1.212 1.00 0.00 H new HETATM 184 N DBB A 16 16.596 2.782 1.741 1.00 0.00 N HETATM 185 CA DBB A 16 15.983 4.094 1.902 1.00 0.00 C HETATM 186 C DBB A 16 14.642 3.975 2.618 1.00 0.00 C HETATM 187 O DBB A 16 14.425 3.050 3.401 1.00 0.00 O HETATM 188 CB DBB A 16 16.911 5.011 2.702 1.00 0.00 C HETATM 189 CG DBB A 16 16.799 6.441 2.170 1.00 0.00 C HETATM 0 HG3 DBB A 16 17.086 6.462 1.119 1.00 0.00 H new HETATM 0 HG2 DBB A 16 15.771 6.788 2.272 1.00 0.00 H new HETATM 0 HG1 DBB A 16 17.460 7.094 2.740 1.00 0.00 H new HETATM 0 HB2 DBB A 16 17.941 4.662 2.623 1.00 0.00 H new HETATM 0 HA DBB A 16 15.817 4.520 0.912 1.00 0.00 H new HETATM 0 H DBB A 16 16.120 1.950 2.091 1.00 0.00 H new ATOM 196 N GLY A 17 13.744 4.916 2.344 1.00 0.00 N ATOM 197 CA GLY A 17 12.429 4.909 2.973 1.00 0.00 C ATOM 198 C GLY A 17 12.007 3.490 3.337 1.00 0.00 C ATOM 199 O GLY A 17 12.371 2.531 2.657 1.00 0.00 O ATOM 0 H GLY A 17 13.901 5.687 1.696 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.447 5.528 3.870 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.696 5.348 2.297 1.00 0.00 H new HETATM 203 N DBU A 18 11.235 3.365 4.412 1.00 0.00 N HETATM 204 CA DBU A 18 10.785 2.100 4.843 1.00 0.00 C HETATM 205 CB DBU A 18 9.922 1.212 4.190 1.00 0.00 C HETATM 206 CG DBU A 18 9.289 1.458 2.842 1.00 0.00 C HETATM 207 C DBU A 18 11.369 1.759 6.193 1.00 0.00 C HETATM 208 O DBU A 18 10.654 1.607 7.184 1.00 0.00 O HETATM 0 HG3 DBU A 18 8.675 2.358 2.887 1.00 0.00 H new HETATM 0 HG2 DBU A 18 10.069 1.588 2.092 1.00 0.00 H new HETATM 0 HG1 DBU A 18 8.665 0.606 2.572 1.00 0.00 H new HETATM 0 HB DBU A 18 9.690 0.273 4.692 1.00 0.00 H new ATOM 214 N CYS A 19 12.692 1.637 6.232 1.00 0.00 N ATOM 215 CA CYS A 19 13.382 1.316 7.475 1.00 0.00 C ATOM 216 C CYS A 19 14.781 1.940 7.499 1.00 0.00 C ATOM 217 O CYS A 19 15.387 2.060 8.563 1.00 0.00 O ATOM 218 CB CYS A 19 13.494 -0.202 7.634 1.00 0.00 C ATOM 219 SG CYS A 19 14.906 -0.807 6.676 1.00 0.00 S ATOM 0 H CYS A 19 13.303 1.755 5.424 1.00 0.00 H new ATOM 0 HA CYS A 19 12.803 1.727 8.302 1.00 0.00 H new ATOM 0 HB2 CYS A 19 13.617 -0.460 8.686 1.00 0.00 H new ATOM 0 HB3 CYS A 19 12.577 -0.683 7.293 1.00 0.00 H new ATOM 224 N CYS A 20 15.286 2.323 6.331 1.00 0.00 N ATOM 225 CA CYS A 20 16.608 2.932 6.246 1.00 0.00 C ATOM 226 C CYS A 20 16.672 4.198 7.095 1.00 0.00 C ATOM 227 O CYS A 20 17.771 4.613 7.424 1.00 0.00 O ATOM 228 CB CYS A 20 16.933 3.276 4.791 1.00 0.00 C ATOM 229 SG CYS A 20 16.432 4.981 4.447 1.00 0.00 S ATOM 230 OXT CYS A 20 15.620 4.733 7.404 1.00 0.00 O ATOM 0 H CYS A 20 14.805 2.224 5.437 1.00 0.00 H new ATOM 0 HA CYS A 20 17.340 2.218 6.623 1.00 0.00 H new ATOM 0 HB2 CYS A 20 18.001 3.155 4.607 1.00 0.00 H new ATOM 0 HB3 CYS A 20 16.415 2.591 4.120 1.00 0.00 H new TER 235 CYS A 20