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 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 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 Single : A 1 GLY N :NH3+ -122:sc= -0.143 (180deg=-3.02!) USER MOD Single : A 15 GLN : amide:sc= 0 K(o=0,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.378 0.870 -4.556 1.00 0.00 N ATOM 2 CA GLY A 1 2.711 0.548 -3.263 1.00 0.00 C ATOM 3 C GLY A 1 3.710 -0.122 -2.327 1.00 0.00 C ATOM 4 O GLY A 1 3.828 0.248 -1.160 1.00 0.00 O ATOM 0 H1 GLY A 1 3.309 1.892 -4.737 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.379 0.594 -4.508 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.912 0.350 -5.326 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.322 1.458 -2.806 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.860 -0.111 -3.435 1.00 0.00 H new ATOM 10 N ARG A 2 4.430 -1.110 -2.846 1.00 0.00 N ATOM 11 CA ARG A 2 5.418 -1.826 -2.047 1.00 0.00 C ATOM 12 C ARG A 2 6.514 -0.878 -1.574 1.00 0.00 C ATOM 13 O ARG A 2 7.027 -1.011 -0.463 1.00 0.00 O ATOM 14 CB ARG A 2 6.038 -2.956 -2.872 1.00 0.00 C ATOM 15 CG ARG A 2 4.992 -4.044 -3.118 1.00 0.00 C ATOM 16 CD ARG A 2 5.588 -5.135 -4.007 1.00 0.00 C ATOM 17 NE ARG A 2 6.678 -5.812 -3.312 1.00 0.00 N ATOM 18 CZ ARG A 2 7.416 -6.733 -3.923 1.00 0.00 C ATOM 19 NH1 ARG A 2 7.172 -7.045 -5.166 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 8.385 -7.326 -3.280 1.00 0.00 N ATOM 0 H ARG A 2 4.349 -1.432 -3.810 1.00 0.00 H new ATOM 0 HA ARG A 2 4.917 -2.246 -1.175 1.00 0.00 H new ATOM 0 HB2 ARG A 2 6.404 -2.568 -3.822 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.897 -3.375 -2.347 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.666 -4.471 -2.169 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.110 -3.614 -3.594 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.816 -5.856 -4.277 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.955 -4.698 -4.935 1.00 0.00 H new ATOM 0 HE ARG A 2 6.877 -5.574 -2.340 1.00 0.00 H new ATOM 0 HH11 ARG A 2 6.415 -6.582 -5.669 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.738 -7.752 -5.635 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.576 -7.083 -2.308 1.00 0.00 H new ATOM 0 HH22 ARG A 2 8.951 -8.033 -3.749 1.00 0.00 H new ATOM 34 N ILE A 3 6.870 0.077 -2.424 1.00 0.00 N ATOM 35 CA ILE A 3 7.910 1.042 -2.082 1.00 0.00 C ATOM 36 C ILE A 3 7.606 1.703 -0.741 1.00 0.00 C ATOM 37 O ILE A 3 8.513 1.988 0.039 1.00 0.00 O ATOM 38 CB ILE A 3 8.003 2.114 -3.172 1.00 0.00 C ATOM 39 CG1 ILE A 3 7.013 3.243 -2.869 1.00 0.00 C ATOM 40 CG2 ILE A 3 7.667 1.495 -4.530 1.00 0.00 C ATOM 41 CD1 ILE A 3 5.584 2.741 -3.084 1.00 0.00 C ATOM 0 H ILE A 3 6.458 0.205 -3.348 1.00 0.00 H new ATOM 0 HA ILE A 3 8.861 0.515 -2.007 1.00 0.00 H new ATOM 0 HB ILE A 3 9.016 2.516 -3.196 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.139 3.585 -1.842 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.211 4.098 -3.516 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.734 2.259 -5.305 1.00 0.00 H new ATOM 0 HG22 ILE A 3 8.373 0.694 -4.749 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.655 1.091 -4.505 1.00 0.00 H new ATOM 0 HD11 ILE A 3 4.880 3.545 -2.868 1.00 0.00 H new ATOM 0 HD12 ILE A 3 5.463 2.420 -4.119 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.390 1.900 -2.418 1.00 0.00 H new ATOM 53 N ASP A 4 6.326 1.949 -0.484 1.00 0.00 N ATOM 54 CA ASP A 4 5.917 2.583 0.763 1.00 0.00 C ATOM 55 C ASP A 4 6.988 3.556 1.248 1.00 0.00 C ATOM 56 O ASP A 4 7.480 3.442 2.369 1.00 0.00 O ATOM 57 CB ASP A 4 5.668 1.519 1.834 1.00 0.00 C ATOM 58 CG ASP A 4 4.331 0.830 1.582 1.00 0.00 C ATOM 59 OD1 ASP A 4 3.574 1.330 0.768 1.00 0.00 O ATOM 60 OD2 ASP A 4 4.082 -0.183 2.214 1.00 0.00 O1- ATOM 0 H ASP A 4 5.559 1.721 -1.117 1.00 0.00 H new ATOM 0 HA ASP A 4 4.996 3.137 0.581 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.473 0.784 1.823 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.669 1.978 2.822 1.00 0.00 H new HETATM 65 N DBU A 5 7.343 4.511 0.395 1.00 0.00 N HETATM 66 CA DBU A 5 8.323 5.466 0.735 1.00 0.00 C HETATM 67 CB DBU A 5 8.263 6.469 1.711 1.00 0.00 C HETATM 68 CG DBU A 5 7.082 6.721 2.615 1.00 0.00 C HETATM 69 C DBU A 5 9.553 5.293 -0.122 1.00 0.00 C HETATM 70 O DBU A 5 9.776 6.032 -1.081 1.00 0.00 O HETATM 0 HG3 DBU A 5 6.206 6.957 2.011 1.00 0.00 H new HETATM 0 HG2 DBU A 5 6.883 5.830 3.211 1.00 0.00 H new HETATM 0 HG1 DBU A 5 7.303 7.558 3.277 1.00 0.00 H new HETATM 0 HB DBU A 5 9.134 7.115 1.826 1.00 0.00 H new ATOM 76 N CYS A 6 10.363 4.301 0.227 1.00 0.00 N ATOM 77 CA CYS A 6 11.585 4.027 -0.521 1.00 0.00 C ATOM 78 C CYS A 6 11.254 3.507 -1.917 1.00 0.00 C ATOM 79 O CYS A 6 10.776 2.384 -2.074 1.00 0.00 O ATOM 80 CB CYS A 6 12.424 2.988 0.219 1.00 0.00 C ATOM 81 SG CYS A 6 11.437 1.498 0.503 1.00 0.00 S ATOM 0 H CYS A 6 10.198 3.677 1.017 1.00 0.00 H new ATOM 0 HA CYS A 6 12.148 4.956 -0.613 1.00 0.00 H new ATOM 0 HB2 CYS A 6 13.312 2.742 -0.363 1.00 0.00 H new ATOM 0 HB3 CYS A 6 12.768 3.395 1.170 1.00 0.00 H new ATOM 86 N PRO A 7 11.493 4.302 -2.925 1.00 0.00 N ATOM 87 CA PRO A 7 11.212 3.924 -4.339 1.00 0.00 C ATOM 88 C PRO A 7 12.283 3.001 -4.912 1.00 0.00 C ATOM 89 O PRO A 7 12.409 2.857 -6.129 1.00 0.00 O ATOM 90 CB PRO A 7 11.198 5.264 -5.074 1.00 0.00 C ATOM 91 CG PRO A 7 12.065 6.177 -4.265 1.00 0.00 C ATOM 92 CD PRO A 7 12.064 5.654 -2.823 1.00 0.00 C ATOM 0 HA PRO A 7 10.279 3.368 -4.437 1.00 0.00 H new ATOM 0 HB2 PRO A 7 11.581 5.158 -6.089 1.00 0.00 H new ATOM 0 HB3 PRO A 7 10.184 5.656 -5.155 1.00 0.00 H new ATOM 0 HG2 PRO A 7 13.079 6.197 -4.665 1.00 0.00 H new ATOM 0 HG3 PRO A 7 11.687 7.199 -4.303 1.00 0.00 H new ATOM 0 HD2 PRO A 7 13.072 5.630 -2.408 1.00 0.00 H new ATOM 0 HD3 PRO A 7 11.466 6.290 -2.170 1.00 0.00 H new ATOM 100 N ALA A 8 13.056 2.378 -4.027 1.00 0.00 N ATOM 101 CA ALA A 8 14.118 1.475 -4.457 1.00 0.00 C ATOM 102 C ALA A 8 13.570 0.070 -4.681 1.00 0.00 C ATOM 103 O ALA A 8 13.921 -0.596 -5.655 1.00 0.00 O ATOM 104 CB ALA A 8 15.225 1.433 -3.402 1.00 0.00 C ATOM 0 H ALA A 8 12.968 2.481 -3.016 1.00 0.00 H new ATOM 0 HA ALA A 8 14.526 1.845 -5.397 1.00 0.00 H new ATOM 0 HB1 ALA A 8 16.015 0.757 -3.730 1.00 0.00 H new ATOM 0 HB2 ALA A 8 15.637 2.433 -3.267 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.814 1.079 -2.457 1.00 0.00 H new ATOM 110 N GLY A 9 12.710 -0.376 -3.771 1.00 0.00 N ATOM 111 CA GLY A 9 12.121 -1.705 -3.878 1.00 0.00 C ATOM 112 C GLY A 9 11.019 -1.898 -2.843 1.00 0.00 C ATOM 113 O GLY A 9 10.826 -1.057 -1.964 1.00 0.00 O ATOM 0 H GLY A 9 12.407 0.159 -2.957 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.714 -1.847 -4.879 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.893 -2.461 -3.738 1.00 0.00 H new ATOM 117 N GLY A 10 10.298 -3.010 -2.952 1.00 0.00 N ATOM 118 CA GLY A 10 9.216 -3.300 -2.018 1.00 0.00 C ATOM 119 C GLY A 10 9.742 -3.401 -0.590 1.00 0.00 C ATOM 120 O GLY A 10 9.135 -2.875 0.342 1.00 0.00 O ATOM 0 H GLY A 10 10.442 -3.719 -3.671 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.460 -2.517 -2.077 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.730 -4.235 -2.298 1.00 0.00 H new ATOM 124 N GLY A 11 10.876 -4.076 -0.428 1.00 0.00 N ATOM 125 CA GLY A 11 11.476 -4.235 0.893 1.00 0.00 C ATOM 126 C GLY A 11 11.428 -2.924 1.669 1.00 0.00 C ATOM 127 O GLY A 11 10.654 -2.779 2.615 1.00 0.00 O ATOM 0 H GLY A 11 11.394 -4.518 -1.187 1.00 0.00 H new ATOM 0 HA2 GLY A 11 10.947 -5.011 1.447 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.510 -4.565 0.791 1.00 0.00 H new HETATM 131 N DBB A 12 12.261 -1.972 1.266 1.00 0.00 N HETATM 132 CA DBB A 12 12.301 -0.675 1.928 1.00 0.00 C HETATM 133 C DBB A 12 13.206 -0.732 3.154 1.00 0.00 C HETATM 134 O DBB A 12 12.985 -0.017 4.127 1.00 0.00 O HETATM 135 CB DBB A 12 12.805 0.396 0.951 1.00 0.00 C HETATM 136 CG DBB A 12 13.918 1.212 1.610 1.00 0.00 C HETATM 0 HG3 DBB A 12 13.532 1.695 2.508 1.00 0.00 H new HETATM 0 HG2 DBB A 12 14.743 0.552 1.879 1.00 0.00 H new HETATM 0 HG1 DBB A 12 14.274 1.971 0.914 1.00 0.00 H new HETATM 0 HB3 DBB A 12 13.176 -0.074 0.040 1.00 0.00 H new HETATM 0 HA DBB A 12 11.293 -0.416 2.252 1.00 0.00 H new HETATM 143 N DAL A 13 14.240 -1.558 3.080 1.00 0.00 N HETATM 144 CA DAL A 13 15.185 -1.673 4.174 1.00 0.00 C HETATM 145 CB DAL A 13 14.433 -1.731 5.508 1.00 0.00 C HETATM 146 C DAL A 13 16.132 -0.469 4.141 1.00 0.00 C HETATM 147 O DAL A 13 15.719 0.627 3.764 1.00 0.00 O HETATM 0 HB2 DAL A 13 13.769 -2.595 5.514 1.00 0.00 H new HETATM 0 HA DAL A 13 15.766 -2.589 4.069 1.00 0.00 H new HETATM 0 H2 DAL A 13 14.577 -1.507 2.118 1.00 0.00 H new ATOM 152 N GLU A 14 17.402 -0.662 4.513 1.00 0.00 N ATOM 153 CA GLU A 14 18.367 0.433 4.490 1.00 0.00 C ATOM 154 C GLU A 14 18.394 1.095 3.114 1.00 0.00 C ATOM 155 O GLU A 14 19.053 2.116 2.917 1.00 0.00 O ATOM 156 CB GLU A 14 19.763 -0.094 4.828 1.00 0.00 C ATOM 157 CG GLU A 14 20.240 -1.031 3.716 1.00 0.00 C ATOM 158 CD GLU A 14 21.636 -1.554 4.038 1.00 0.00 C ATOM 159 OE1 GLU A 14 22.223 -1.071 4.993 1.00 0.00 O ATOM 160 OE2 GLU A 14 22.099 -2.430 3.325 1.00 0.00 O1- ATOM 0 H GLU A 14 17.779 -1.556 4.829 1.00 0.00 H new ATOM 0 HA GLU A 14 18.066 1.172 5.233 1.00 0.00 H new ATOM 0 HB2 GLU A 14 20.459 0.737 4.941 1.00 0.00 H new ATOM 0 HB3 GLU A 14 19.742 -0.624 5.780 1.00 0.00 H new ATOM 0 HG2 GLU A 14 19.546 -1.865 3.609 1.00 0.00 H new ATOM 0 HG3 GLU A 14 20.252 -0.502 2.763 1.00 0.00 H new ATOM 167 N GLN A 15 17.675 0.506 2.162 1.00 0.00 N ATOM 168 CA GLN A 15 17.623 1.047 0.810 1.00 0.00 C ATOM 169 C GLN A 15 17.179 2.506 0.833 1.00 0.00 C ATOM 170 O GLN A 15 17.697 3.335 0.085 1.00 0.00 O ATOM 171 CB GLN A 15 16.650 0.230 -0.043 1.00 0.00 C ATOM 172 CG GLN A 15 17.251 -1.148 -0.324 1.00 0.00 C ATOM 173 CD GLN A 15 16.289 -1.974 -1.171 1.00 0.00 C ATOM 174 OE1 GLN A 15 15.801 -1.500 -2.198 1.00 0.00 O ATOM 175 NE2 GLN A 15 15.984 -3.187 -0.801 1.00 0.00 N ATOM 0 H GLN A 15 17.124 -0.341 2.302 1.00 0.00 H new ATOM 0 HA GLN A 15 18.622 0.989 0.378 1.00 0.00 H new ATOM 0 HB2 GLN A 15 15.697 0.124 0.475 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.448 0.748 -0.980 1.00 0.00 H new ATOM 0 HG2 GLN A 15 18.204 -1.039 -0.842 1.00 0.00 H new ATOM 0 HG3 GLN A 15 17.456 -1.663 0.615 1.00 0.00 H new ATOM 0 HE21 GLN A 15 16.389 -3.578 0.050 1.00 0.00 H new ATOM 0 HE22 GLN A 15 15.340 -3.745 -1.362 1.00 0.00 H new HETATM 184 N DBB A 16 16.219 2.814 1.698 1.00 0.00 N HETATM 185 CA DBB A 16 15.716 4.179 1.812 1.00 0.00 C HETATM 186 C DBB A 16 14.475 4.217 2.694 1.00 0.00 C HETATM 187 O DBB A 16 14.247 3.309 3.487 1.00 0.00 O HETATM 188 CB DBB A 16 16.794 5.084 2.407 1.00 0.00 C HETATM 189 CG DBB A 16 16.652 6.495 1.833 1.00 0.00 C HETATM 0 HG3 DBB A 16 16.766 6.460 0.749 1.00 0.00 H new HETATM 0 HG2 DBB A 16 15.668 6.892 2.082 1.00 0.00 H new HETATM 0 HG1 DBB A 16 17.421 7.140 2.258 1.00 0.00 H new HETATM 0 HB2 DBB A 16 17.783 4.686 2.181 1.00 0.00 H new HETATM 0 HA DBB A 16 15.453 4.535 0.816 1.00 0.00 H new HETATM 0 H DBB A 16 15.740 2.052 2.178 1.00 0.00 H new ATOM 196 N GLY A 17 13.681 5.275 2.546 1.00 0.00 N ATOM 197 CA GLY A 17 12.463 5.425 3.335 1.00 0.00 C ATOM 198 C GLY A 17 12.139 4.146 4.093 1.00 0.00 C ATOM 199 O GLY A 17 12.818 3.811 5.064 1.00 0.00 O ATOM 0 H GLY A 17 13.858 6.036 1.891 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.582 6.248 4.039 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.631 5.683 2.680 1.00 0.00 H new HETATM 203 N DBU A 18 11.110 3.437 3.639 1.00 0.00 N HETATM 204 CA DBU A 18 10.723 2.231 4.258 1.00 0.00 C HETATM 205 CB DBU A 18 9.937 1.195 3.738 1.00 0.00 C HETATM 206 CG DBU A 18 9.332 1.180 2.355 1.00 0.00 C HETATM 207 C DBU A 18 11.276 2.144 5.661 1.00 0.00 C HETATM 208 O DBU A 18 10.635 2.546 6.631 1.00 0.00 O HETATM 0 HG3 DBU A 18 8.663 2.033 2.241 1.00 0.00 H new HETATM 0 HG2 DBU A 18 10.125 1.240 1.610 1.00 0.00 H new HETATM 0 HG1 DBU A 18 8.770 0.257 2.214 1.00 0.00 H new HETATM 0 HB DBU A 18 9.748 0.335 4.380 1.00 0.00 H new HETATM 0 H DBU A 18 10.809 3.640 2.686 1.00 0.00 H new ATOM 214 N CYS A 19 12.494 1.620 5.768 1.00 0.00 N ATOM 215 CA CYS A 19 13.144 1.481 7.065 1.00 0.00 C ATOM 216 C CYS A 19 14.442 2.282 7.130 1.00 0.00 C ATOM 217 O CYS A 19 14.785 2.830 8.176 1.00 0.00 O ATOM 218 CB CYS A 19 13.441 0.007 7.339 1.00 0.00 C ATOM 219 SG CYS A 19 15.036 -0.434 6.618 1.00 0.00 S ATOM 0 H CYS A 19 13.046 1.287 4.978 1.00 0.00 H new ATOM 0 HA CYS A 19 12.465 1.872 7.823 1.00 0.00 H new ATOM 0 HB2 CYS A 19 13.452 -0.178 8.413 1.00 0.00 H new ATOM 0 HB3 CYS A 19 12.654 -0.618 6.916 1.00 0.00 H new ATOM 224 N CYS A 20 15.164 2.339 6.014 1.00 0.00 N ATOM 225 CA CYS A 20 16.425 3.075 5.973 1.00 0.00 C ATOM 226 C CYS A 20 16.313 4.374 6.764 1.00 0.00 C ATOM 227 O CYS A 20 15.410 5.142 6.474 1.00 0.00 O ATOM 228 CB CYS A 20 16.804 3.381 4.522 1.00 0.00 C ATOM 229 SG CYS A 20 16.603 5.153 4.199 1.00 0.00 S ATOM 230 OXT CYS A 20 17.137 4.589 7.636 1.00 0.00 O ATOM 0 H CYS A 20 14.902 1.891 5.136 1.00 0.00 H new ATOM 0 HA CYS A 20 17.201 2.458 6.425 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.835 3.082 4.335 1.00 0.00 H new ATOM 0 HB3 CYS A 20 16.176 2.804 3.843 1.00 0.00 H new TER 235 CYS A 20