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 H : A 18 DBU N : A 17 GLY C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 130:sc= -6.03! (180deg=-8!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.606 4.300 4.921 1.00 0.00 N ATOM 2 CA GLY A 1 9.323 3.851 6.149 1.00 0.00 C ATOM 3 C GLY A 1 10.592 3.104 5.756 1.00 0.00 C ATOM 4 O GLY A 1 10.854 2.006 6.245 1.00 0.00 O ATOM 0 H1 GLY A 1 7.606 4.019 4.980 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.671 5.335 4.840 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.040 3.859 4.085 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.573 4.710 6.771 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.677 3.204 6.743 1.00 0.00 H new ATOM 10 N ARG A 2 11.375 3.706 4.866 1.00 0.00 N ATOM 11 CA ARG A 2 12.615 3.086 4.412 1.00 0.00 C ATOM 12 C ARG A 2 12.462 1.570 4.339 1.00 0.00 C ATOM 13 O ARG A 2 12.024 1.030 3.322 1.00 0.00 O ATOM 14 CB ARG A 2 13.756 3.439 5.370 1.00 0.00 C ATOM 15 CG ARG A 2 14.021 4.944 5.314 1.00 0.00 C ATOM 16 CD ARG A 2 15.113 5.308 6.322 1.00 0.00 C ATOM 17 NE ARG A 2 16.383 4.711 5.927 1.00 0.00 N ATOM 18 CZ ARG A 2 17.465 4.831 6.689 1.00 0.00 C ATOM 19 NH1 ARG A 2 17.403 5.494 7.812 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 18.592 4.288 6.314 1.00 0.00 N ATOM 0 H ARG A 2 11.175 4.615 4.448 1.00 0.00 H new ATOM 0 HA ARG A 2 12.845 3.465 3.416 1.00 0.00 H new ATOM 0 HB2 ARG A 2 13.497 3.142 6.386 1.00 0.00 H new ATOM 0 HB3 ARG A 2 14.657 2.890 5.097 1.00 0.00 H new ATOM 0 HG2 ARG A 2 14.328 5.233 4.309 1.00 0.00 H new ATOM 0 HG3 ARG A 2 13.107 5.494 5.538 1.00 0.00 H new ATOM 0 HD2 ARG A 2 15.216 6.391 6.382 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.832 4.958 7.315 1.00 0.00 H new ATOM 0 HE ARG A 2 16.442 4.192 5.051 1.00 0.00 H new ATOM 0 HH11 ARG A 2 16.524 5.920 8.105 1.00 0.00 H new ATOM 0 HH12 ARG A 2 18.234 5.586 8.397 1.00 0.00 H new ATOM 0 HH21 ARG A 2 18.642 3.772 5.436 1.00 0.00 H new ATOM 0 HH22 ARG A 2 19.422 4.380 6.899 1.00 0.00 H new ATOM 34 N ILE A 3 12.822 0.890 5.422 1.00 0.00 N ATOM 35 CA ILE A 3 12.722 -0.564 5.467 1.00 0.00 C ATOM 36 C ILE A 3 11.267 -1.005 5.355 1.00 0.00 C ATOM 37 O ILE A 3 10.946 -1.945 4.626 1.00 0.00 O ATOM 38 CB ILE A 3 13.317 -1.088 6.775 1.00 0.00 C ATOM 39 CG1 ILE A 3 14.757 -0.585 6.916 1.00 0.00 C ATOM 40 CG2 ILE A 3 13.312 -2.617 6.762 1.00 0.00 C ATOM 41 CD1 ILE A 3 15.240 -0.820 8.348 1.00 0.00 C ATOM 0 H ILE A 3 13.183 1.318 6.274 1.00 0.00 H new ATOM 0 HA ILE A 3 13.279 -0.974 4.625 1.00 0.00 H new ATOM 0 HB ILE A 3 12.721 -0.730 7.615 1.00 0.00 H new ATOM 0 HG12 ILE A 3 15.406 -1.105 6.212 1.00 0.00 H new ATOM 0 HG13 ILE A 3 14.809 0.476 6.673 1.00 0.00 H new ATOM 0 HG21 ILE A 3 13.736 -2.990 7.694 1.00 0.00 H new ATOM 0 HG22 ILE A 3 12.288 -2.977 6.659 1.00 0.00 H new ATOM 0 HG23 ILE A 3 13.908 -2.976 5.923 1.00 0.00 H new ATOM 0 HD11 ILE A 3 16.265 -0.462 8.450 1.00 0.00 H new ATOM 0 HD12 ILE A 3 14.597 -0.280 9.042 1.00 0.00 H new ATOM 0 HD13 ILE A 3 15.203 -1.886 8.574 1.00 0.00 H new ATOM 53 N ASP A 4 10.389 -0.321 6.081 1.00 0.00 N ATOM 54 CA ASP A 4 8.969 -0.650 6.054 1.00 0.00 C ATOM 55 C ASP A 4 8.399 -0.447 4.654 1.00 0.00 C ATOM 56 O ASP A 4 7.539 -1.207 4.206 1.00 0.00 O ATOM 57 CB ASP A 4 8.210 0.230 7.048 1.00 0.00 C ATOM 58 CG ASP A 4 8.268 -0.387 8.441 1.00 0.00 C ATOM 59 OD1 ASP A 4 8.784 -1.486 8.559 1.00 0.00 O ATOM 60 OD2 ASP A 4 7.797 0.249 9.370 1.00 0.00 O1- ATOM 0 H ASP A 4 10.633 0.459 6.691 1.00 0.00 H new ATOM 0 HA ASP A 4 8.852 -1.697 6.334 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.644 1.230 7.066 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.172 0.338 6.732 1.00 0.00 H new HETATM 65 N DBU A 5 8.883 0.581 3.966 1.00 0.00 N HETATM 66 CA DBU A 5 8.435 0.862 2.659 1.00 0.00 C HETATM 67 CB DBU A 5 7.543 1.853 2.234 1.00 0.00 C HETATM 68 CG DBU A 5 6.866 2.850 3.143 1.00 0.00 C HETATM 69 C DBU A 5 9.062 -0.090 1.668 1.00 0.00 C HETATM 70 O DBU A 5 8.405 -0.602 0.762 1.00 0.00 O HETATM 0 HG3 DBU A 5 6.262 2.320 3.879 1.00 0.00 H new HETATM 0 HG2 DBU A 5 7.621 3.447 3.655 1.00 0.00 H new HETATM 0 HG1 DBU A 5 6.226 3.505 2.552 1.00 0.00 H new HETATM 0 HB DBU A 5 7.321 1.909 1.168 1.00 0.00 H new ATOM 76 N CYS A 6 10.357 -0.331 1.844 1.00 0.00 N ATOM 77 CA CYS A 6 11.083 -1.234 0.958 1.00 0.00 C ATOM 78 C CYS A 6 10.700 -2.680 1.268 1.00 0.00 C ATOM 79 O CYS A 6 10.578 -3.059 2.433 1.00 0.00 O ATOM 80 CB CYS A 6 12.591 -1.041 1.139 1.00 0.00 C ATOM 81 SG CYS A 6 13.470 -1.871 -0.208 1.00 0.00 S ATOM 0 H CYS A 6 10.922 0.083 2.586 1.00 0.00 H new ATOM 0 HA CYS A 6 10.820 -1.010 -0.076 1.00 0.00 H new ATOM 0 HB2 CYS A 6 12.834 0.021 1.146 1.00 0.00 H new ATOM 0 HB3 CYS A 6 12.908 -1.447 2.099 1.00 0.00 H new ATOM 86 N PRO A 7 10.499 -3.477 0.255 1.00 0.00 N ATOM 87 CA PRO A 7 10.110 -4.908 0.416 1.00 0.00 C ATOM 88 C PRO A 7 11.272 -5.767 0.907 1.00 0.00 C ATOM 89 O PRO A 7 11.614 -6.777 0.290 1.00 0.00 O ATOM 90 CB PRO A 7 9.676 -5.326 -0.990 1.00 0.00 C ATOM 91 CG PRO A 7 10.398 -4.409 -1.920 1.00 0.00 C ATOM 92 CD PRO A 7 10.620 -3.097 -1.161 1.00 0.00 C ATOM 0 HA PRO A 7 9.327 -5.039 1.163 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.933 -6.367 -1.187 1.00 0.00 H new ATOM 0 HB3 PRO A 7 8.596 -5.236 -1.110 1.00 0.00 H new ATOM 0 HG2 PRO A 7 11.349 -4.842 -2.230 1.00 0.00 H new ATOM 0 HG3 PRO A 7 9.815 -4.239 -2.825 1.00 0.00 H new ATOM 0 HD2 PRO A 7 11.600 -2.672 -1.377 1.00 0.00 H new ATOM 0 HD3 PRO A 7 9.879 -2.346 -1.437 1.00 0.00 H new ATOM 100 N ALA A 8 11.876 -5.359 2.017 1.00 0.00 N ATOM 101 CA ALA A 8 12.998 -6.100 2.583 1.00 0.00 C ATOM 102 C ALA A 8 14.296 -5.736 1.870 1.00 0.00 C ATOM 103 O ALA A 8 15.380 -6.145 2.286 1.00 0.00 O ATOM 104 CB ALA A 8 12.746 -7.605 2.453 1.00 0.00 C ATOM 0 H ALA A 8 11.610 -4.525 2.540 1.00 0.00 H new ATOM 0 HA ALA A 8 13.090 -5.836 3.636 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.587 -8.153 2.877 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.834 -7.869 2.989 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.637 -7.866 1.400 1.00 0.00 H new ATOM 110 N GLY A 9 14.177 -4.964 0.795 1.00 0.00 N ATOM 111 CA GLY A 9 15.349 -4.550 0.031 1.00 0.00 C ATOM 112 C GLY A 9 16.137 -3.480 0.780 1.00 0.00 C ATOM 113 O GLY A 9 15.575 -2.480 1.227 1.00 0.00 O ATOM 0 H GLY A 9 13.289 -4.615 0.435 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.988 -5.412 -0.158 1.00 0.00 H new ATOM 0 HA3 GLY A 9 15.038 -4.165 -0.940 1.00 0.00 H new ATOM 117 N GLY A 10 17.441 -3.698 0.913 1.00 0.00 N ATOM 118 CA GLY A 10 18.297 -2.744 1.608 1.00 0.00 C ATOM 119 C GLY A 10 18.322 -1.404 0.883 1.00 0.00 C ATOM 120 O GLY A 10 18.311 -0.346 1.512 1.00 0.00 O ATOM 0 H GLY A 10 17.925 -4.520 0.552 1.00 0.00 H new ATOM 0 HA2 GLY A 10 17.938 -2.603 2.628 1.00 0.00 H new ATOM 0 HA3 GLY A 10 19.309 -3.142 1.679 1.00 0.00 H new ATOM 124 N GLY A 11 18.357 -1.455 -0.445 1.00 0.00 N ATOM 125 CA GLY A 11 18.379 -0.239 -1.247 1.00 0.00 C ATOM 126 C GLY A 11 17.088 0.552 -1.075 1.00 0.00 C ATOM 127 O GLY A 11 17.104 1.781 -1.004 1.00 0.00 O ATOM 0 H GLY A 11 18.371 -2.320 -0.985 1.00 0.00 H new ATOM 0 HA2 GLY A 11 19.229 0.378 -0.956 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.516 -0.495 -2.298 1.00 0.00 H new HETATM 131 N DBB A 12 15.968 -0.161 -1.008 1.00 0.00 N HETATM 132 CA DBB A 12 14.669 0.485 -0.852 1.00 0.00 C HETATM 133 C DBB A 12 14.619 1.783 -1.650 1.00 0.00 C HETATM 134 O DBB A 12 13.822 2.674 -1.354 1.00 0.00 O HETATM 135 CB DBB A 12 13.558 -0.454 -1.328 1.00 0.00 C HETATM 136 CG DBB A 12 12.238 0.316 -1.350 1.00 0.00 C HETATM 0 HG3 DBB A 12 12.011 0.678 -0.347 1.00 0.00 H new HETATM 0 HG2 DBB A 12 12.322 1.163 -2.031 1.00 0.00 H new HETATM 0 HG1 DBB A 12 11.438 -0.343 -1.688 1.00 0.00 H new HETATM 0 HB3 DBB A 12 13.788 -0.837 -2.322 1.00 0.00 H new HETATM 0 HA DBB A 12 14.521 0.715 0.203 1.00 0.00 H new HETATM 0 H1 DBB A 12 16.159 -1.044 -0.534 1.00 0.00 H new HETATM 143 N DAL A 13 15.473 1.885 -2.663 1.00 0.00 N HETATM 144 CA DAL A 13 15.516 3.079 -3.499 1.00 0.00 C HETATM 145 CB DAL A 13 15.955 4.285 -2.664 1.00 0.00 C HETATM 146 C DAL A 13 14.129 3.340 -4.101 1.00 0.00 C HETATM 147 O DAL A 13 13.124 3.017 -3.467 1.00 0.00 O HETATM 0 HB3 DAL A 13 15.247 4.442 -1.851 1.00 0.00 H new HETATM 0 HB2 DAL A 13 16.947 4.100 -2.251 1.00 0.00 H new HETATM 0 HA DAL A 13 16.234 2.925 -4.305 1.00 0.00 H new ATOM 152 N GLU A 14 14.078 3.908 -5.301 1.00 0.00 N ATOM 153 CA GLU A 14 12.802 4.179 -5.952 1.00 0.00 C ATOM 154 C GLU A 14 11.864 2.983 -5.811 1.00 0.00 C ATOM 155 O GLU A 14 10.659 3.099 -6.031 1.00 0.00 O ATOM 156 CB GLU A 14 13.026 4.483 -7.435 1.00 0.00 C ATOM 157 CG GLU A 14 13.763 5.815 -7.577 1.00 0.00 C ATOM 158 CD GLU A 14 15.268 5.592 -7.472 1.00 0.00 C ATOM 159 OE1 GLU A 14 15.662 4.474 -7.181 1.00 0.00 O ATOM 160 OE2 GLU A 14 16.005 6.541 -7.684 1.00 0.00 O1- ATOM 0 H GLU A 14 14.898 4.188 -5.839 1.00 0.00 H new ATOM 0 HA GLU A 14 12.345 5.043 -5.470 1.00 0.00 H new ATOM 0 HB2 GLU A 14 13.605 3.684 -7.898 1.00 0.00 H new ATOM 0 HB3 GLU A 14 12.070 4.527 -7.957 1.00 0.00 H new ATOM 0 HG2 GLU A 14 13.521 6.274 -8.536 1.00 0.00 H new ATOM 0 HG3 GLU A 14 13.434 6.506 -6.801 1.00 0.00 H new ATOM 167 N GLN A 15 12.426 1.837 -5.445 1.00 0.00 N ATOM 168 CA GLN A 15 11.628 0.628 -5.268 1.00 0.00 C ATOM 169 C GLN A 15 10.527 0.858 -4.238 1.00 0.00 C ATOM 170 O GLN A 15 9.490 0.195 -4.265 1.00 0.00 O ATOM 171 CB GLN A 15 12.523 -0.526 -4.813 1.00 0.00 C ATOM 172 CG GLN A 15 13.467 -0.920 -5.950 1.00 0.00 C ATOM 173 CD GLN A 15 14.406 -2.029 -5.487 1.00 0.00 C ATOM 174 OE1 GLN A 15 15.166 -1.844 -4.537 1.00 0.00 O ATOM 175 NE2 GLN A 15 14.398 -3.178 -6.107 1.00 0.00 N ATOM 0 H GLN A 15 13.423 1.719 -5.266 1.00 0.00 H new ATOM 0 HA GLN A 15 11.168 0.376 -6.223 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.098 -0.230 -3.935 1.00 0.00 H new ATOM 0 HB3 GLN A 15 11.912 -1.380 -4.521 1.00 0.00 H new ATOM 0 HG2 GLN A 15 12.891 -1.256 -6.812 1.00 0.00 H new ATOM 0 HG3 GLN A 15 14.045 -0.053 -6.271 1.00 0.00 H new ATOM 0 HE21 GLN A 15 13.767 -3.328 -6.894 1.00 0.00 H new ATOM 0 HE22 GLN A 15 15.023 -3.925 -5.804 1.00 0.00 H new HETATM 184 N DBB A 16 10.760 1.802 -3.333 1.00 0.00 N HETATM 185 CA DBB A 16 9.779 2.115 -2.298 1.00 0.00 C HETATM 186 C DBB A 16 10.455 2.778 -1.102 1.00 0.00 C HETATM 187 O DBB A 16 11.216 3.732 -1.257 1.00 0.00 O HETATM 188 CB DBB A 16 8.704 3.047 -2.864 1.00 0.00 C HETATM 189 CG DBB A 16 7.638 2.206 -3.561 1.00 0.00 C HETATM 0 HG3 DBB A 16 8.095 1.637 -4.370 1.00 0.00 H new HETATM 0 HG2 DBB A 16 7.189 1.519 -2.843 1.00 0.00 H new HETATM 0 HG1 DBB A 16 6.867 2.860 -3.968 1.00 0.00 H new HETATM 0 HB3 DBB A 16 8.256 3.636 -2.063 1.00 0.00 H new HETATM 0 HA DBB A 16 9.316 1.185 -1.968 1.00 0.00 H new HETATM 0 H DBB A 16 11.743 2.032 -3.190 1.00 0.00 H new ATOM 196 N GLY A 17 10.171 2.264 0.090 1.00 0.00 N ATOM 197 CA GLY A 17 10.754 2.815 1.307 1.00 0.00 C ATOM 198 C GLY A 17 12.266 2.960 1.169 1.00 0.00 C ATOM 199 O GLY A 17 12.965 1.998 0.851 1.00 0.00 O ATOM 0 H GLY A 17 9.545 1.472 0.239 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.309 3.787 1.520 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.522 2.166 2.152 1.00 0.00 H new HETATM 203 N DBU A 18 12.764 4.169 1.410 1.00 0.00 N HETATM 204 CA DBU A 18 14.148 4.419 1.313 1.00 0.00 C HETATM 205 CB DBU A 18 15.213 3.648 1.799 1.00 0.00 C HETATM 206 CG DBU A 18 15.062 2.348 2.549 1.00 0.00 C HETATM 207 C DBU A 18 14.405 5.709 0.571 1.00 0.00 C HETATM 208 O DBU A 18 14.969 6.662 1.110 1.00 0.00 O HETATM 0 HG3 DBU A 18 14.487 2.518 3.459 1.00 0.00 H new HETATM 0 HG2 DBU A 18 14.542 1.624 1.921 1.00 0.00 H new HETATM 0 HG1 DBU A 18 16.047 1.961 2.809 1.00 0.00 H new HETATM 0 HB DBU A 18 16.224 4.015 1.622 1.00 0.00 H new HETATM 0 H2 DBU A 18 12.097 4.826 1.004 1.00 0.00 H new ATOM 214 N CYS A 19 13.981 5.741 -0.689 1.00 0.00 N ATOM 215 CA CYS A 19 14.166 6.926 -1.517 1.00 0.00 C ATOM 216 C CYS A 19 13.114 6.994 -2.621 1.00 0.00 C ATOM 217 O CYS A 19 13.372 7.529 -3.700 1.00 0.00 O ATOM 218 CB CYS A 19 15.563 6.919 -2.135 1.00 0.00 C ATOM 219 SG CYS A 19 15.583 5.809 -3.566 1.00 0.00 S ATOM 0 H CYS A 19 13.510 4.965 -1.155 1.00 0.00 H new ATOM 0 HA CYS A 19 14.054 7.804 -0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.843 7.928 -2.439 1.00 0.00 H new ATOM 0 HB3 CYS A 19 16.297 6.593 -1.398 1.00 0.00 H new ATOM 224 N CYS A 20 11.933 6.451 -2.346 1.00 0.00 N ATOM 225 CA CYS A 20 10.851 6.465 -3.324 1.00 0.00 C ATOM 226 C CYS A 20 10.335 7.886 -3.534 1.00 0.00 C ATOM 227 O CYS A 20 9.886 8.176 -4.629 1.00 0.00 O ATOM 228 CB CYS A 20 9.705 5.571 -2.848 1.00 0.00 C ATOM 229 SG CYS A 20 9.480 4.206 -4.014 1.00 0.00 S ATOM 230 OXT CYS A 20 10.398 8.663 -2.594 1.00 0.00 O ATOM 0 H CYS A 20 11.701 5.999 -1.461 1.00 0.00 H new ATOM 0 HA CYS A 20 11.238 6.087 -4.270 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.922 5.182 -1.853 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.786 6.151 -2.769 1.00 0.00 H new TER 235 CYS A 20