USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, 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 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+ 168:sc= 0 (180deg=-0.132) USER MOD Single : A 15 GLN : amide:sc= -0.355 X(o=-0.35,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.140 3.118 9.157 1.00 0.00 N ATOM 2 CA GLY A 1 10.046 3.990 8.357 1.00 0.00 C ATOM 3 C GLY A 1 10.758 3.152 7.302 1.00 0.00 C ATOM 4 O GLY A 1 10.203 2.866 6.241 1.00 0.00 O ATOM 0 H1 GLY A 1 8.812 3.636 9.997 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.321 2.844 8.577 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.654 2.265 9.456 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.474 4.786 7.879 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.776 4.469 9.009 1.00 0.00 H new ATOM 10 N ARG A 2 11.992 2.756 7.601 1.00 0.00 N ATOM 11 CA ARG A 2 12.768 1.952 6.667 1.00 0.00 C ATOM 12 C ARG A 2 12.151 0.566 6.522 1.00 0.00 C ATOM 13 O ARG A 2 11.550 0.041 7.459 1.00 0.00 O ATOM 14 CB ARG A 2 14.211 1.822 7.154 1.00 0.00 C ATOM 15 CG ARG A 2 14.874 3.202 7.159 1.00 0.00 C ATOM 16 CD ARG A 2 15.029 3.698 5.721 1.00 0.00 C ATOM 17 NE ARG A 2 15.589 5.046 5.709 1.00 0.00 N ATOM 18 CZ ARG A 2 14.807 6.119 5.627 1.00 0.00 C ATOM 19 NH1 ARG A 2 13.510 5.982 5.565 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 15.338 7.311 5.614 1.00 0.00 N ATOM 0 H ARG A 2 12.471 2.977 8.474 1.00 0.00 H new ATOM 0 HA ARG A 2 12.761 2.448 5.697 1.00 0.00 H new ATOM 0 HB2 ARG A 2 14.231 1.394 8.156 1.00 0.00 H new ATOM 0 HB3 ARG A 2 14.765 1.143 6.506 1.00 0.00 H new ATOM 0 HG2 ARG A 2 14.271 3.905 7.734 1.00 0.00 H new ATOM 0 HG3 ARG A 2 15.849 3.147 7.643 1.00 0.00 H new ATOM 0 HD2 ARG A 2 15.678 3.022 5.164 1.00 0.00 H new ATOM 0 HD3 ARG A 2 14.060 3.695 5.221 1.00 0.00 H new ATOM 0 HE ARG A 2 16.600 5.168 5.765 1.00 0.00 H new ATOM 0 HH11 ARG A 2 13.094 5.051 5.579 1.00 0.00 H new ATOM 0 HH12 ARG A 2 12.913 6.806 5.502 1.00 0.00 H new ATOM 0 HH21 ARG A 2 16.351 7.419 5.667 1.00 0.00 H new ATOM 0 HH22 ARG A 2 14.740 8.135 5.551 1.00 0.00 H new ATOM 34 N ILE A 3 12.298 -0.018 5.338 1.00 0.00 N ATOM 35 CA ILE A 3 11.746 -1.341 5.075 1.00 0.00 C ATOM 36 C ILE A 3 10.226 -1.270 4.950 1.00 0.00 C ATOM 37 O ILE A 3 9.590 -2.213 4.476 1.00 0.00 O ATOM 38 CB ILE A 3 12.123 -2.299 6.207 1.00 0.00 C ATOM 39 CG1 ILE A 3 13.642 -2.307 6.381 1.00 0.00 C ATOM 40 CG2 ILE A 3 11.644 -3.710 5.858 1.00 0.00 C ATOM 41 CD1 ILE A 3 14.304 -2.772 5.082 1.00 0.00 C ATOM 0 H ILE A 3 12.792 0.401 4.550 1.00 0.00 H new ATOM 0 HA ILE A 3 12.161 -1.708 4.136 1.00 0.00 H new ATOM 0 HB ILE A 3 11.652 -1.972 7.134 1.00 0.00 H new ATOM 0 HG12 ILE A 3 13.994 -1.309 6.643 1.00 0.00 H new ATOM 0 HG13 ILE A 3 13.921 -2.969 7.201 1.00 0.00 H new ATOM 0 HG21 ILE A 3 11.911 -4.395 6.663 1.00 0.00 H new ATOM 0 HG22 ILE A 3 10.562 -3.706 5.730 1.00 0.00 H new ATOM 0 HG23 ILE A 3 12.117 -4.036 4.932 1.00 0.00 H new ATOM 0 HD11 ILE A 3 15.387 -2.777 5.207 1.00 0.00 H new ATOM 0 HD12 ILE A 3 13.962 -3.778 4.839 1.00 0.00 H new ATOM 0 HD13 ILE A 3 14.036 -2.092 4.273 1.00 0.00 H new ATOM 53 N ASP A 4 9.648 -0.148 5.373 1.00 0.00 N ATOM 54 CA ASP A 4 8.203 0.029 5.299 1.00 0.00 C ATOM 55 C ASP A 4 7.735 0.009 3.847 1.00 0.00 C ATOM 56 O ASP A 4 6.705 -0.582 3.525 1.00 0.00 O ATOM 57 CB ASP A 4 7.806 1.358 5.947 1.00 0.00 C ATOM 58 CG ASP A 4 6.293 1.538 5.882 1.00 0.00 C ATOM 59 OD1 ASP A 4 5.645 0.719 5.249 1.00 0.00 O ATOM 60 OD2 ASP A 4 5.805 2.491 6.467 1.00 0.00 O1- ATOM 0 H ASP A 4 10.154 0.645 5.767 1.00 0.00 H new ATOM 0 HA ASP A 4 7.727 -0.793 5.834 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.139 1.380 6.985 1.00 0.00 H new ATOM 0 HB3 ASP A 4 8.301 2.184 5.436 1.00 0.00 H new HETATM 65 N DBU A 5 8.499 0.659 2.976 1.00 0.00 N HETATM 66 CA DBU A 5 8.170 0.712 1.605 1.00 0.00 C HETATM 67 CB DBU A 5 7.144 1.426 0.978 1.00 0.00 C HETATM 68 CG DBU A 5 6.149 2.315 1.683 1.00 0.00 C HETATM 69 C DBU A 5 9.115 -0.154 0.805 1.00 0.00 C HETATM 70 O DBU A 5 8.867 -0.482 -0.354 1.00 0.00 O HETATM 0 HG3 DBU A 5 5.585 1.727 2.407 1.00 0.00 H new HETATM 0 HG2 DBU A 5 6.678 3.116 2.199 1.00 0.00 H new HETATM 0 HG1 DBU A 5 5.464 2.745 0.952 1.00 0.00 H new HETATM 0 HB DBU A 5 7.056 1.333 -0.104 1.00 0.00 H new ATOM 76 N CYS A 6 10.219 -0.532 1.441 1.00 0.00 N ATOM 77 CA CYS A 6 11.217 -1.370 0.787 1.00 0.00 C ATOM 78 C CYS A 6 11.502 -2.615 1.621 1.00 0.00 C ATOM 79 O CYS A 6 12.616 -2.805 2.108 1.00 0.00 O ATOM 80 CB CYS A 6 12.514 -0.584 0.588 1.00 0.00 C ATOM 81 SG CYS A 6 13.595 -1.488 -0.550 1.00 0.00 S ATOM 0 H CYS A 6 10.444 -0.274 2.402 1.00 0.00 H new ATOM 0 HA CYS A 6 10.824 -1.675 -0.183 1.00 0.00 H new ATOM 0 HB2 CYS A 6 12.295 0.407 0.189 1.00 0.00 H new ATOM 0 HB3 CYS A 6 13.015 -0.439 1.545 1.00 0.00 H new ATOM 86 N PRO A 7 10.520 -3.459 1.788 1.00 0.00 N ATOM 87 CA PRO A 7 10.666 -4.716 2.578 1.00 0.00 C ATOM 88 C PRO A 7 11.732 -5.633 1.986 1.00 0.00 C ATOM 89 O PRO A 7 11.888 -5.713 0.767 1.00 0.00 O ATOM 90 CB PRO A 7 9.282 -5.373 2.504 1.00 0.00 C ATOM 91 CG PRO A 7 8.340 -4.299 2.061 1.00 0.00 C ATOM 92 CD PRO A 7 9.166 -3.308 1.245 1.00 0.00 C ATOM 0 HA PRO A 7 10.985 -4.518 3.601 1.00 0.00 H new ATOM 0 HB2 PRO A 7 9.282 -6.206 1.801 1.00 0.00 H new ATOM 0 HB3 PRO A 7 8.988 -5.774 3.474 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.531 -4.716 1.461 1.00 0.00 H new ATOM 0 HG3 PRO A 7 7.881 -3.808 2.919 1.00 0.00 H new ATOM 0 HD2 PRO A 7 9.133 -3.539 0.180 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.799 -2.288 1.361 1.00 0.00 H new ATOM 100 N ALA A 8 12.468 -6.317 2.854 1.00 0.00 N ATOM 101 CA ALA A 8 13.520 -7.219 2.402 1.00 0.00 C ATOM 102 C ALA A 8 14.381 -6.546 1.337 1.00 0.00 C ATOM 103 O ALA A 8 15.145 -7.207 0.634 1.00 0.00 O ATOM 104 CB ALA A 8 12.903 -8.497 1.832 1.00 0.00 C ATOM 0 H ALA A 8 12.357 -6.265 3.867 1.00 0.00 H new ATOM 0 HA ALA A 8 14.150 -7.471 3.256 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.696 -9.166 1.497 1.00 0.00 H new ATOM 0 HB2 ALA A 8 12.313 -8.992 2.604 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.259 -8.246 0.989 1.00 0.00 H new ATOM 110 N GLY A 9 14.252 -5.226 1.226 1.00 0.00 N ATOM 111 CA GLY A 9 15.025 -4.474 0.244 1.00 0.00 C ATOM 112 C GLY A 9 15.948 -3.476 0.929 1.00 0.00 C ATOM 113 O GLY A 9 15.518 -2.401 1.345 1.00 0.00 O ATOM 0 H GLY A 9 13.625 -4.660 1.799 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.613 -5.161 -0.365 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.350 -3.948 -0.431 1.00 0.00 H new ATOM 117 N GLY A 10 17.225 -3.835 1.038 1.00 0.00 N ATOM 118 CA GLY A 10 18.200 -2.956 1.670 1.00 0.00 C ATOM 119 C GLY A 10 18.340 -1.664 0.876 1.00 0.00 C ATOM 120 O GLY A 10 18.517 -0.588 1.444 1.00 0.00 O ATOM 0 H GLY A 10 17.604 -4.720 0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 10 17.890 -2.732 2.691 1.00 0.00 H new ATOM 0 HA3 GLY A 10 19.165 -3.458 1.733 1.00 0.00 H new ATOM 124 N GLY A 11 18.251 -1.784 -0.443 1.00 0.00 N ATOM 125 CA GLY A 11 18.361 -0.624 -1.317 1.00 0.00 C ATOM 126 C GLY A 11 16.980 -0.071 -1.648 1.00 0.00 C ATOM 127 O GLY A 11 16.584 -0.025 -2.813 1.00 0.00 O ATOM 0 H GLY A 11 18.104 -2.669 -0.929 1.00 0.00 H new ATOM 0 HA2 GLY A 11 18.961 0.147 -0.834 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.878 -0.901 -2.236 1.00 0.00 H new HETATM 131 N DBB A 12 16.253 0.340 -0.615 1.00 0.00 N HETATM 132 CA DBB A 12 14.908 0.885 -0.797 1.00 0.00 C HETATM 133 C DBB A 12 14.953 2.240 -1.507 1.00 0.00 C HETATM 134 O DBB A 12 14.196 3.149 -1.166 1.00 0.00 O HETATM 135 CB DBB A 12 14.053 -0.091 -1.609 1.00 0.00 C HETATM 136 CG DBB A 12 12.829 0.651 -2.138 1.00 0.00 C HETATM 0 HG3 DBB A 12 12.250 1.041 -1.301 1.00 0.00 H new HETATM 0 HG2 DBB A 12 13.150 1.477 -2.773 1.00 0.00 H new HETATM 0 HG1 DBB A 12 12.211 -0.034 -2.719 1.00 0.00 H new HETATM 0 HB3 DBB A 12 14.632 -0.502 -2.436 1.00 0.00 H new HETATM 0 HA DBB A 12 14.465 1.027 0.189 1.00 0.00 H new HETATM 143 N DAL A 13 15.834 2.366 -2.494 1.00 0.00 N HETATM 144 CA DAL A 13 15.959 3.610 -3.245 1.00 0.00 C HETATM 145 CB DAL A 13 16.251 4.771 -2.289 1.00 0.00 C HETATM 146 C DAL A 13 14.663 3.895 -4.025 1.00 0.00 C HETATM 147 O DAL A 13 13.587 3.939 -3.432 1.00 0.00 O HETATM 0 HB2 DAL A 13 17.182 4.578 -1.756 1.00 0.00 H new HETATM 0 HA DAL A 13 16.783 3.509 -3.952 1.00 0.00 H new ATOM 152 N GLU A 14 14.756 4.086 -5.351 1.00 0.00 N ATOM 153 CA GLU A 14 13.567 4.358 -6.149 1.00 0.00 C ATOM 154 C GLU A 14 12.693 3.107 -6.236 1.00 0.00 C ATOM 155 O GLU A 14 11.596 3.141 -6.792 1.00 0.00 O ATOM 156 CB GLU A 14 13.979 4.804 -7.556 1.00 0.00 C ATOM 157 CG GLU A 14 12.738 5.186 -8.366 1.00 0.00 C ATOM 158 CD GLU A 14 12.104 6.446 -7.786 1.00 0.00 C ATOM 159 OE1 GLU A 14 12.699 7.029 -6.895 1.00 0.00 O ATOM 160 OE2 GLU A 14 11.033 6.810 -8.242 1.00 0.00 O1- ATOM 0 H GLU A 14 15.629 4.057 -5.878 1.00 0.00 H new ATOM 0 HA GLU A 14 12.995 5.154 -5.672 1.00 0.00 H new ATOM 0 HB2 GLU A 14 14.659 5.654 -7.493 1.00 0.00 H new ATOM 0 HB3 GLU A 14 14.519 4.001 -8.058 1.00 0.00 H new ATOM 0 HG2 GLU A 14 13.011 5.353 -9.408 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.018 4.367 -8.352 1.00 0.00 H new ATOM 167 N GLN A 15 13.192 2.008 -5.677 1.00 0.00 N ATOM 168 CA GLN A 15 12.456 0.748 -5.688 1.00 0.00 C ATOM 169 C GLN A 15 11.178 0.853 -4.855 1.00 0.00 C ATOM 170 O GLN A 15 10.210 0.129 -5.094 1.00 0.00 O ATOM 171 CB GLN A 15 13.341 -0.377 -5.140 1.00 0.00 C ATOM 172 CG GLN A 15 14.484 -0.650 -6.119 1.00 0.00 C ATOM 173 CD GLN A 15 13.926 -1.142 -7.450 1.00 0.00 C ATOM 174 OE1 GLN A 15 13.151 -2.099 -7.483 1.00 0.00 O ATOM 175 NE2 GLN A 15 14.274 -0.544 -8.556 1.00 0.00 N ATOM 0 H GLN A 15 14.099 1.964 -5.213 1.00 0.00 H new ATOM 0 HA GLN A 15 12.178 0.524 -6.718 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.742 -0.097 -4.166 1.00 0.00 H new ATOM 0 HB3 GLN A 15 12.750 -1.281 -4.994 1.00 0.00 H new ATOM 0 HG2 GLN A 15 15.066 0.258 -6.273 1.00 0.00 H new ATOM 0 HG3 GLN A 15 15.161 -1.395 -5.701 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.916 0.248 -8.527 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.904 -0.869 -9.449 1.00 0.00 H new HETATM 184 N DBB A 16 11.181 1.753 -3.875 1.00 0.00 N HETATM 185 CA DBB A 16 10.017 1.935 -3.009 1.00 0.00 C HETATM 186 C DBB A 16 10.419 2.630 -1.713 1.00 0.00 C HETATM 187 O DBB A 16 11.536 3.134 -1.593 1.00 0.00 O HETATM 188 CB DBB A 16 8.943 2.765 -3.721 1.00 0.00 C HETATM 189 CG DBB A 16 9.050 2.531 -5.225 1.00 0.00 C HETATM 0 HG3 DBB A 16 10.038 2.834 -5.571 1.00 0.00 H new HETATM 0 HG2 DBB A 16 8.899 1.473 -5.440 1.00 0.00 H new HETATM 0 HG1 DBB A 16 8.289 3.118 -5.740 1.00 0.00 H new HETATM 0 HB3 DBB A 16 7.952 2.483 -3.366 1.00 0.00 H new HETATM 0 HA DBB A 16 9.612 0.950 -2.776 1.00 0.00 H new HETATM 0 H DBB A 16 12.099 2.078 -3.571 1.00 0.00 H new ATOM 196 N GLY A 17 9.495 2.650 -0.752 1.00 0.00 N ATOM 197 CA GLY A 17 9.737 3.283 0.544 1.00 0.00 C ATOM 198 C GLY A 17 11.112 3.938 0.598 1.00 0.00 C ATOM 199 O GLY A 17 11.351 4.956 -0.053 1.00 0.00 O ATOM 0 H GLY A 17 8.569 2.233 -0.848 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.968 4.032 0.733 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.657 2.537 1.335 1.00 0.00 H new HETATM 203 N DBU A 18 12.013 3.344 1.375 1.00 0.00 N HETATM 204 CA DBU A 18 13.329 3.824 1.529 1.00 0.00 C HETATM 205 CB DBU A 18 14.457 3.136 1.994 1.00 0.00 C HETATM 206 CG DBU A 18 14.481 1.694 2.438 1.00 0.00 C HETATM 207 C DBU A 18 13.457 5.272 1.116 1.00 0.00 C HETATM 208 O DBU A 18 13.388 6.193 1.930 1.00 0.00 O HETATM 0 HG3 DBU A 18 13.796 1.560 3.275 1.00 0.00 H new HETATM 0 HG2 DBU A 18 14.173 1.054 1.611 1.00 0.00 H new HETATM 0 HG1 DBU A 18 15.491 1.426 2.749 1.00 0.00 H new HETATM 0 HB DBU A 18 15.396 3.688 2.039 1.00 0.00 H new HETATM 0 H DBU A 18 11.791 2.378 1.617 1.00 0.00 H new ATOM 214 N CYS A 19 13.655 5.469 -0.182 1.00 0.00 N ATOM 215 CA CYS A 19 13.806 6.810 -0.729 1.00 0.00 C ATOM 216 C CYS A 19 12.828 7.045 -1.877 1.00 0.00 C ATOM 217 O CYS A 19 12.512 8.188 -2.210 1.00 0.00 O ATOM 218 CB CYS A 19 15.239 7.001 -1.227 1.00 0.00 C ATOM 219 SG CYS A 19 15.415 6.264 -2.863 1.00 0.00 S ATOM 0 H CYS A 19 13.714 4.720 -0.872 1.00 0.00 H new ATOM 0 HA CYS A 19 13.590 7.531 0.059 1.00 0.00 H new ATOM 0 HB2 CYS A 19 15.482 8.063 -1.268 1.00 0.00 H new ATOM 0 HB3 CYS A 19 15.941 6.540 -0.532 1.00 0.00 H new ATOM 224 N CYS A 20 12.354 5.959 -2.480 1.00 0.00 N ATOM 225 CA CYS A 20 11.414 6.065 -3.592 1.00 0.00 C ATOM 226 C CYS A 20 10.270 7.012 -3.241 1.00 0.00 C ATOM 227 O CYS A 20 9.358 7.131 -4.042 1.00 0.00 O ATOM 228 CB CYS A 20 10.859 4.679 -3.938 1.00 0.00 C ATOM 229 SG CYS A 20 9.174 4.509 -3.297 1.00 0.00 S ATOM 230 OXT CYS A 20 10.324 7.605 -2.176 1.00 0.00 O ATOM 0 H CYS A 20 12.602 5.004 -2.221 1.00 0.00 H new ATOM 0 HA CYS A 20 11.942 6.467 -4.456 1.00 0.00 H new ATOM 0 HB2 CYS A 20 10.862 4.536 -5.019 1.00 0.00 H new ATOM 0 HB3 CYS A 20 11.498 3.906 -3.513 1.00 0.00 H new TER 235 CYS A 20