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 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 Single : A 1 GLY N :NH3+ 144:sc= 0.0242 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 16.850 3.831 7.887 1.00 0.00 N ATOM 2 CA GLY A 1 16.925 2.344 7.803 1.00 0.00 C ATOM 3 C GLY A 1 17.139 1.927 6.353 1.00 0.00 C ATOM 4 O GLY A 1 16.575 2.521 5.435 1.00 0.00 O ATOM 0 H1 GLY A 1 16.158 4.103 8.614 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.784 4.212 8.138 1.00 0.00 H new ATOM 0 H3 GLY A 1 16.555 4.216 6.967 1.00 0.00 H new ATOM 0 HA2 GLY A 1 17.742 1.975 8.423 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.007 1.901 8.188 1.00 0.00 H new ATOM 10 N ARG A 2 17.958 0.898 6.154 1.00 0.00 N ATOM 11 CA ARG A 2 18.242 0.409 4.809 1.00 0.00 C ATOM 12 C ARG A 2 16.972 -0.131 4.160 1.00 0.00 C ATOM 13 O ARG A 2 16.760 0.031 2.957 1.00 0.00 O ATOM 14 CB ARG A 2 19.299 -0.695 4.867 1.00 0.00 C ATOM 15 CG ARG A 2 20.641 -0.095 5.295 1.00 0.00 C ATOM 16 CD ARG A 2 21.705 -1.193 5.318 1.00 0.00 C ATOM 17 NE ARG A 2 21.378 -2.191 6.329 1.00 0.00 N ATOM 18 CZ ARG A 2 21.756 -2.041 7.594 1.00 0.00 C ATOM 19 NH1 ARG A 2 22.434 -0.984 7.949 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 21.451 -2.949 8.480 1.00 0.00 N ATOM 0 H ARG A 2 18.433 0.390 6.900 1.00 0.00 H new ATOM 0 HA ARG A 2 18.619 1.239 4.211 1.00 0.00 H new ATOM 0 HB2 ARG A 2 18.994 -1.469 5.571 1.00 0.00 H new ATOM 0 HB3 ARG A 2 19.396 -1.172 3.892 1.00 0.00 H new ATOM 0 HG2 ARG A 2 20.934 0.696 4.605 1.00 0.00 H new ATOM 0 HG3 ARG A 2 20.550 0.359 6.282 1.00 0.00 H new ATOM 0 HD2 ARG A 2 21.771 -1.666 4.338 1.00 0.00 H new ATOM 0 HD3 ARG A 2 22.682 -0.758 5.529 1.00 0.00 H new ATOM 0 HE ARG A 2 20.849 -3.020 6.060 1.00 0.00 H new ATOM 0 HH11 ARG A 2 22.673 -0.275 7.256 1.00 0.00 H new ATOM 0 HH12 ARG A 2 22.725 -0.867 8.920 1.00 0.00 H new ATOM 0 HH21 ARG A 2 20.922 -3.775 8.202 1.00 0.00 H new ATOM 0 HH22 ARG A 2 21.742 -2.832 9.451 1.00 0.00 H new ATOM 34 N ILE A 3 16.132 -0.780 4.960 1.00 0.00 N ATOM 35 CA ILE A 3 14.887 -1.343 4.452 1.00 0.00 C ATOM 36 C ILE A 3 13.693 -0.523 4.933 1.00 0.00 C ATOM 37 O ILE A 3 12.542 -0.921 4.751 1.00 0.00 O ATOM 38 CB ILE A 3 14.738 -2.790 4.920 1.00 0.00 C ATOM 39 CG1 ILE A 3 14.147 -2.810 6.330 1.00 0.00 C ATOM 40 CG2 ILE A 3 16.110 -3.467 4.932 1.00 0.00 C ATOM 41 CD1 ILE A 3 15.155 -2.214 7.315 1.00 0.00 C ATOM 0 H ILE A 3 16.290 -0.928 5.957 1.00 0.00 H new ATOM 0 HA ILE A 3 14.916 -1.317 3.363 1.00 0.00 H new ATOM 0 HB ILE A 3 14.076 -3.326 4.240 1.00 0.00 H new ATOM 0 HG12 ILE A 3 13.218 -2.240 6.354 1.00 0.00 H new ATOM 0 HG13 ILE A 3 13.902 -3.832 6.618 1.00 0.00 H new ATOM 0 HG21 ILE A 3 16.004 -4.499 5.266 1.00 0.00 H new ATOM 0 HG22 ILE A 3 16.532 -3.452 3.927 1.00 0.00 H new ATOM 0 HG23 ILE A 3 16.774 -2.932 5.612 1.00 0.00 H new ATOM 0 HD11 ILE A 3 14.734 -2.228 8.320 1.00 0.00 H new ATOM 0 HD12 ILE A 3 16.072 -2.803 7.298 1.00 0.00 H new ATOM 0 HD13 ILE A 3 15.378 -1.186 7.030 1.00 0.00 H new ATOM 53 N ASP A 4 13.975 0.620 5.547 1.00 0.00 N ATOM 54 CA ASP A 4 12.915 1.486 6.054 1.00 0.00 C ATOM 55 C ASP A 4 11.861 1.724 4.977 1.00 0.00 C ATOM 56 O ASP A 4 12.135 2.351 3.954 1.00 0.00 O ATOM 57 CB ASP A 4 13.505 2.826 6.499 1.00 0.00 C ATOM 58 CG ASP A 4 12.437 3.657 7.200 1.00 0.00 C ATOM 59 OD1 ASP A 4 11.281 3.270 7.145 1.00 0.00 O ATOM 60 OD2 ASP A 4 12.789 4.668 7.784 1.00 0.00 O1- ATOM 0 H ASP A 4 14.921 0.968 5.706 1.00 0.00 H new ATOM 0 HA ASP A 4 12.444 0.996 6.906 1.00 0.00 H new ATOM 0 HB2 ASP A 4 14.346 2.657 7.171 1.00 0.00 H new ATOM 0 HB3 ASP A 4 13.891 3.368 5.636 1.00 0.00 H new HETATM 65 N DBU A 5 10.655 1.219 5.217 1.00 0.00 N HETATM 66 CA DBU A 5 9.602 1.373 4.292 1.00 0.00 C HETATM 67 CB DBU A 5 8.507 2.242 4.351 1.00 0.00 C HETATM 68 CG DBU A 5 8.244 3.220 5.470 1.00 0.00 C HETATM 69 C DBU A 5 9.779 0.430 3.125 1.00 0.00 C HETATM 70 O DBU A 5 8.831 -0.196 2.653 1.00 0.00 O HETATM 0 HG3 DBU A 5 8.139 2.678 6.410 1.00 0.00 H new HETATM 0 HG2 DBU A 5 9.077 3.919 5.546 1.00 0.00 H new HETATM 0 HG1 DBU A 5 7.326 3.771 5.264 1.00 0.00 H new HETATM 0 HB DBU A 5 7.792 2.210 3.529 1.00 0.00 H new ATOM 76 N CYS A 6 11.017 0.329 2.652 1.00 0.00 N ATOM 77 CA CYS A 6 11.325 -0.544 1.526 1.00 0.00 C ATOM 78 C CYS A 6 11.011 -1.994 1.877 1.00 0.00 C ATOM 79 O CYS A 6 11.253 -2.436 3.000 1.00 0.00 O ATOM 80 CB CYS A 6 12.802 -0.412 1.149 1.00 0.00 C ATOM 81 SG CYS A 6 13.238 -1.700 -0.044 1.00 0.00 S ATOM 0 H CYS A 6 11.818 0.837 3.028 1.00 0.00 H new ATOM 0 HA CYS A 6 10.710 -0.246 0.677 1.00 0.00 H new ATOM 0 HB2 CYS A 6 12.993 0.573 0.723 1.00 0.00 H new ATOM 0 HB3 CYS A 6 13.425 -0.500 2.039 1.00 0.00 H new ATOM 86 N PRO A 7 10.473 -2.729 0.942 1.00 0.00 N ATOM 87 CA PRO A 7 10.111 -4.160 1.150 1.00 0.00 C ATOM 88 C PRO A 7 11.337 -5.052 1.310 1.00 0.00 C ATOM 89 O PRO A 7 11.722 -5.766 0.384 1.00 0.00 O ATOM 90 CB PRO A 7 9.330 -4.522 -0.117 1.00 0.00 C ATOM 91 CG PRO A 7 9.791 -3.556 -1.158 1.00 0.00 C ATOM 92 CD PRO A 7 10.166 -2.274 -0.421 1.00 0.00 C ATOM 0 HA PRO A 7 9.540 -4.307 2.067 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.528 -5.550 -0.420 1.00 0.00 H new ATOM 0 HB3 PRO A 7 8.256 -4.439 0.047 1.00 0.00 H new ATOM 0 HG2 PRO A 7 10.646 -3.953 -1.705 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.004 -3.368 -1.889 1.00 0.00 H new ATOM 0 HD2 PRO A 7 11.024 -1.784 -0.882 1.00 0.00 H new ATOM 0 HD3 PRO A 7 9.347 -1.555 -0.428 1.00 0.00 H new ATOM 100 N ALA A 8 11.945 -5.007 2.491 1.00 0.00 N ATOM 101 CA ALA A 8 13.127 -5.817 2.761 1.00 0.00 C ATOM 102 C ALA A 8 14.325 -5.300 1.973 1.00 0.00 C ATOM 103 O ALA A 8 15.388 -5.043 2.537 1.00 0.00 O ATOM 104 CB ALA A 8 12.856 -7.275 2.385 1.00 0.00 C ATOM 0 H ALA A 8 11.642 -4.423 3.271 1.00 0.00 H new ATOM 0 HA ALA A 8 13.354 -5.752 3.825 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.743 -7.874 2.589 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.020 -7.653 2.973 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.612 -7.338 1.325 1.00 0.00 H new ATOM 110 N GLY A 9 14.146 -5.150 0.665 1.00 0.00 N ATOM 111 CA GLY A 9 15.221 -4.664 -0.194 1.00 0.00 C ATOM 112 C GLY A 9 16.132 -3.706 0.565 1.00 0.00 C ATOM 113 O GLY A 9 15.673 -2.705 1.119 1.00 0.00 O ATOM 0 H GLY A 9 13.273 -5.356 0.179 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.803 -5.507 -0.567 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.798 -4.159 -1.062 1.00 0.00 H new ATOM 117 N GLY A 10 17.423 -4.016 0.585 1.00 0.00 N ATOM 118 CA GLY A 10 18.390 -3.173 1.284 1.00 0.00 C ATOM 119 C GLY A 10 18.444 -1.781 0.667 1.00 0.00 C ATOM 120 O GLY A 10 18.471 -0.778 1.378 1.00 0.00 O ATOM 0 H GLY A 10 17.823 -4.837 0.130 1.00 0.00 H new ATOM 0 HA2 GLY A 10 18.119 -3.098 2.337 1.00 0.00 H new ATOM 0 HA3 GLY A 10 19.377 -3.633 1.241 1.00 0.00 H new ATOM 124 N GLY A 11 18.458 -1.728 -0.662 1.00 0.00 N ATOM 125 CA GLY A 11 18.504 -0.451 -1.364 1.00 0.00 C ATOM 126 C GLY A 11 17.227 0.349 -1.126 1.00 0.00 C ATOM 127 O GLY A 11 17.274 1.557 -0.897 1.00 0.00 O ATOM 0 H GLY A 11 18.438 -2.547 -1.269 1.00 0.00 H new ATOM 0 HA2 GLY A 11 19.366 0.124 -1.025 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.636 -0.623 -2.432 1.00 0.00 H new HETATM 131 N DBB A 12 16.089 -0.335 -1.182 1.00 0.00 N HETATM 132 CA DBB A 12 14.804 0.322 -0.975 1.00 0.00 C HETATM 133 C DBB A 12 14.738 1.628 -1.761 1.00 0.00 C HETATM 134 O DBB A 12 13.908 2.493 -1.476 1.00 0.00 O HETATM 135 CB DBB A 12 13.665 -0.604 -1.416 1.00 0.00 C HETATM 136 CG DBB A 12 12.469 0.250 -1.834 1.00 0.00 C HETATM 0 HG3 DBB A 12 12.144 0.859 -0.990 1.00 0.00 H new HETATM 0 HG2 DBB A 12 12.757 0.900 -2.660 1.00 0.00 H new HETATM 0 HG1 DBB A 12 11.652 -0.398 -2.150 1.00 0.00 H new HETATM 0 HB3 DBB A 12 13.989 -1.232 -2.246 1.00 0.00 H new HETATM 0 HA DBB A 12 14.697 0.545 0.087 1.00 0.00 H new HETATM 0 H1 DBB A 12 16.288 -1.223 -0.721 1.00 0.00 H new HETATM 143 N DAL A 13 15.612 1.761 -2.752 1.00 0.00 N HETATM 144 CA DAL A 13 15.644 2.969 -3.573 1.00 0.00 C HETATM 145 CB DAL A 13 16.074 4.164 -2.718 1.00 0.00 C HETATM 146 C DAL A 13 14.262 3.233 -4.177 1.00 0.00 C HETATM 147 O DAL A 13 13.248 2.876 -3.581 1.00 0.00 O HETATM 0 HB3 DAL A 13 15.365 4.301 -1.902 1.00 0.00 H new HETATM 0 HB2 DAL A 13 17.067 3.980 -2.309 1.00 0.00 H new HETATM 0 HA DAL A 13 16.361 2.829 -4.382 1.00 0.00 H new ATOM 152 N GLU A 14 14.222 3.852 -5.358 1.00 0.00 N ATOM 153 CA GLU A 14 12.952 4.143 -6.016 1.00 0.00 C ATOM 154 C GLU A 14 12.049 2.912 -6.001 1.00 0.00 C ATOM 155 O GLU A 14 10.850 3.007 -6.264 1.00 0.00 O ATOM 156 CB GLU A 14 13.200 4.577 -7.457 1.00 0.00 C ATOM 157 CG GLU A 14 13.945 5.914 -7.477 1.00 0.00 C ATOM 158 CD GLU A 14 13.081 6.999 -6.844 1.00 0.00 C ATOM 159 OE1 GLU A 14 11.917 6.731 -6.594 1.00 0.00 O ATOM 160 OE2 GLU A 14 13.586 8.092 -6.647 1.00 0.00 O1- ATOM 0 H GLU A 14 15.048 4.158 -5.873 1.00 0.00 H new ATOM 0 HA GLU A 14 12.458 4.950 -5.474 1.00 0.00 H new ATOM 0 HB2 GLU A 14 13.783 3.818 -7.979 1.00 0.00 H new ATOM 0 HB3 GLU A 14 12.252 4.671 -7.986 1.00 0.00 H new ATOM 0 HG2 GLU A 14 14.886 5.824 -6.935 1.00 0.00 H new ATOM 0 HG3 GLU A 14 14.193 6.187 -8.503 1.00 0.00 H new ATOM 167 N GLN A 15 12.633 1.759 -5.690 1.00 0.00 N ATOM 168 CA GLN A 15 11.871 0.518 -5.639 1.00 0.00 C ATOM 169 C GLN A 15 10.715 0.639 -4.650 1.00 0.00 C ATOM 170 O GLN A 15 9.676 -0.002 -4.812 1.00 0.00 O ATOM 171 CB GLN A 15 12.781 -0.639 -5.222 1.00 0.00 C ATOM 172 CG GLN A 15 13.763 -0.950 -6.354 1.00 0.00 C ATOM 173 CD GLN A 15 14.679 -2.100 -5.949 1.00 0.00 C ATOM 174 OE1 GLN A 15 14.206 -3.127 -5.460 1.00 0.00 O ATOM 175 NE2 GLN A 15 15.966 -1.990 -6.126 1.00 0.00 N ATOM 0 H GLN A 15 13.624 1.659 -5.471 1.00 0.00 H new ATOM 0 HA GLN A 15 11.467 0.322 -6.632 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.326 -0.378 -4.315 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.183 -1.521 -4.992 1.00 0.00 H new ATOM 0 HG2 GLN A 15 13.216 -1.212 -7.260 1.00 0.00 H new ATOM 0 HG3 GLN A 15 14.357 -0.065 -6.585 1.00 0.00 H new ATOM 0 HE21 GLN A 15 16.354 -1.138 -6.531 1.00 0.00 H new ATOM 0 HE22 GLN A 15 16.585 -2.756 -5.859 1.00 0.00 H new HETATM 184 N DBB A 16 10.904 1.463 -3.625 1.00 0.00 N HETATM 185 CA DBB A 16 9.870 1.662 -2.615 1.00 0.00 C HETATM 186 C DBB A 16 10.452 2.342 -1.380 1.00 0.00 C HETATM 187 O DBB A 16 11.643 2.646 -1.332 1.00 0.00 O HETATM 188 CB DBB A 16 8.737 2.516 -3.187 1.00 0.00 C HETATM 189 CG DBB A 16 7.824 1.627 -4.029 1.00 0.00 C HETATM 0 HG3 DBB A 16 8.398 1.183 -4.843 1.00 0.00 H new HETATM 0 HG2 DBB A 16 7.409 0.836 -3.404 1.00 0.00 H new HETATM 0 HG1 DBB A 16 7.012 2.226 -4.442 1.00 0.00 H new HETATM 0 HB3 DBB A 16 8.171 2.981 -2.380 1.00 0.00 H new HETATM 0 HA DBB A 16 9.477 0.687 -2.327 1.00 0.00 H new HETATM 0 H DBB A 16 11.860 1.769 -3.443 1.00 0.00 H new ATOM 196 N GLY A 17 9.601 2.583 -0.387 1.00 0.00 N ATOM 197 CA GLY A 17 10.043 3.228 0.845 1.00 0.00 C ATOM 198 C GLY A 17 11.450 3.795 0.690 1.00 0.00 C ATOM 199 O GLY A 17 11.689 4.668 -0.144 1.00 0.00 O ATOM 0 H GLY A 17 8.610 2.344 -0.410 1.00 0.00 H new ATOM 0 HA2 GLY A 17 9.352 4.028 1.109 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.025 2.508 1.663 1.00 0.00 H new HETATM 203 N DBU A 18 12.377 3.286 1.493 1.00 0.00 N HETATM 204 CA DBU A 18 13.713 3.728 1.435 1.00 0.00 C HETATM 205 CB DBU A 18 14.879 3.041 1.803 1.00 0.00 C HETATM 206 CG DBU A 18 14.912 1.637 2.356 1.00 0.00 C HETATM 207 C DBU A 18 13.789 5.134 0.889 1.00 0.00 C HETATM 208 O DBU A 18 13.693 6.116 1.623 1.00 0.00 O HETATM 0 HG3 DBU A 18 14.338 1.597 3.282 1.00 0.00 H new HETATM 0 HG2 DBU A 18 14.478 0.950 1.630 1.00 0.00 H new HETATM 0 HG1 DBU A 18 15.944 1.349 2.556 1.00 0.00 H new HETATM 0 HB DBU A 18 15.830 3.559 1.681 1.00 0.00 H new HETATM 0 H DBU A 18 12.164 2.351 1.840 1.00 0.00 H new ATOM 214 N CYS A 19 13.957 5.230 -0.427 1.00 0.00 N ATOM 215 CA CYS A 19 14.056 6.532 -1.082 1.00 0.00 C ATOM 216 C CYS A 19 12.921 6.774 -2.074 1.00 0.00 C ATOM 217 O CYS A 19 12.820 7.865 -2.634 1.00 0.00 O ATOM 218 CB CYS A 19 15.388 6.635 -1.829 1.00 0.00 C ATOM 219 SG CYS A 19 15.298 5.669 -3.357 1.00 0.00 S ATOM 0 H CYS A 19 14.027 4.430 -1.056 1.00 0.00 H new ATOM 0 HA CYS A 19 13.989 7.288 -0.299 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.609 7.677 -2.058 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.199 6.267 -1.201 1.00 0.00 H new ATOM 224 N CYS A 20 12.076 5.769 -2.291 1.00 0.00 N ATOM 225 CA CYS A 20 10.965 5.909 -3.226 1.00 0.00 C ATOM 226 C CYS A 20 10.465 7.350 -3.253 1.00 0.00 C ATOM 227 O CYS A 20 10.427 7.923 -4.329 1.00 0.00 O ATOM 228 CB CYS A 20 9.821 4.978 -2.820 1.00 0.00 C ATOM 229 SG CYS A 20 9.452 3.846 -4.183 1.00 0.00 S ATOM 230 OXT CYS A 20 10.127 7.858 -2.196 1.00 0.00 O ATOM 0 H CYS A 20 12.139 4.858 -1.837 1.00 0.00 H new ATOM 0 HA CYS A 20 11.317 5.640 -4.222 1.00 0.00 H new ATOM 0 HB2 CYS A 20 10.096 4.414 -1.929 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.935 5.561 -2.568 1.00 0.00 H new TER 235 CYS A 20