USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=0 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.833 6.805 4.482 1.00 0.00 N ATOM 2 CA GLY A 1 3.825 5.734 3.446 1.00 0.00 C ATOM 3 C GLY A 1 5.167 5.008 3.452 1.00 0.00 C ATOM 4 O GLY A 1 6.225 5.638 3.415 1.00 0.00 O ATOM 0 H1 GLY A 1 2.918 7.299 4.477 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.993 6.381 5.418 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.594 7.483 4.275 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.018 5.029 3.643 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.638 6.166 2.463 1.00 0.00 H new ATOM 10 N ARG A 2 5.114 3.680 3.491 1.00 0.00 N ATOM 11 CA ARG A 2 6.329 2.875 3.502 1.00 0.00 C ATOM 12 C ARG A 2 7.158 3.152 2.254 1.00 0.00 C ATOM 13 O ARG A 2 8.389 3.146 2.297 1.00 0.00 O ATOM 14 CB ARG A 2 5.967 1.388 3.562 1.00 0.00 C ATOM 15 CG ARG A 2 5.414 1.055 4.948 1.00 0.00 C ATOM 16 CD ARG A 2 5.023 -0.422 4.998 1.00 0.00 C ATOM 17 NE ARG A 2 4.486 -0.760 6.312 1.00 0.00 N ATOM 18 CZ ARG A 2 5.278 -1.198 7.286 1.00 0.00 C ATOM 19 NH1 ARG A 2 6.559 -1.330 7.076 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 4.773 -1.496 8.452 1.00 0.00 N ATOM 0 H ARG A 2 4.248 3.142 3.515 1.00 0.00 H new ATOM 0 HA ARG A 2 6.916 3.139 4.381 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.228 1.151 2.797 1.00 0.00 H new ATOM 0 HB3 ARG A 2 6.847 0.780 3.354 1.00 0.00 H new ATOM 0 HG2 ARG A 2 6.162 1.271 5.711 1.00 0.00 H new ATOM 0 HG3 ARG A 2 4.547 1.679 5.165 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.281 -0.635 4.229 1.00 0.00 H new ATOM 0 HD3 ARG A 2 5.893 -1.043 4.782 1.00 0.00 H new ATOM 0 HE ARG A 2 3.486 -0.659 6.486 1.00 0.00 H new ATOM 0 HH11 ARG A 2 6.953 -1.097 6.164 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.166 -1.666 7.823 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.771 -1.393 8.615 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.380 -1.832 9.200 1.00 0.00 H new ATOM 34 N ILE A 3 6.474 3.404 1.146 1.00 0.00 N ATOM 35 CA ILE A 3 7.147 3.695 -0.114 1.00 0.00 C ATOM 36 C ILE A 3 7.963 4.978 0.007 1.00 0.00 C ATOM 37 O ILE A 3 9.091 5.056 -0.481 1.00 0.00 O ATOM 38 CB ILE A 3 6.118 3.847 -1.235 1.00 0.00 C ATOM 39 CG1 ILE A 3 5.445 2.496 -1.493 1.00 0.00 C ATOM 40 CG2 ILE A 3 6.818 4.318 -2.510 1.00 0.00 C ATOM 41 CD1 ILE A 3 6.495 1.478 -1.937 1.00 0.00 C ATOM 0 H ILE A 3 5.455 3.413 1.093 1.00 0.00 H new ATOM 0 HA ILE A 3 7.817 2.868 -0.349 1.00 0.00 H new ATOM 0 HB ILE A 3 5.366 4.580 -0.942 1.00 0.00 H new ATOM 0 HG12 ILE A 3 4.946 2.148 -0.589 1.00 0.00 H new ATOM 0 HG13 ILE A 3 4.678 2.601 -2.260 1.00 0.00 H new ATOM 0 HG21 ILE A 3 6.085 4.426 -3.309 1.00 0.00 H new ATOM 0 HG22 ILE A 3 7.300 5.278 -2.327 1.00 0.00 H new ATOM 0 HG23 ILE A 3 7.570 3.585 -2.804 1.00 0.00 H new ATOM 0 HD11 ILE A 3 6.015 0.517 -2.120 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.974 1.825 -2.853 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.246 1.365 -1.155 1.00 0.00 H new ATOM 53 N ASP A 4 7.383 5.987 0.653 1.00 0.00 N ATOM 54 CA ASP A 4 8.068 7.265 0.818 1.00 0.00 C ATOM 55 C ASP A 4 9.378 7.077 1.577 1.00 0.00 C ATOM 56 O ASP A 4 9.454 6.296 2.525 1.00 0.00 O ATOM 57 CB ASP A 4 7.174 8.242 1.584 1.00 0.00 C ATOM 58 CG ASP A 4 6.120 8.826 0.651 1.00 0.00 C ATOM 59 OD1 ASP A 4 6.194 8.559 -0.536 1.00 0.00 O ATOM 60 OD2 ASP A 4 5.252 9.534 1.139 1.00 0.00 O1- ATOM 0 H ASP A 4 6.451 5.945 1.066 1.00 0.00 H new ATOM 0 HA ASP A 4 8.286 7.668 -0.171 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.691 7.730 2.416 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.778 9.043 2.010 1.00 0.00 H new HETATM 65 N DBU A 5 10.410 7.796 1.147 1.00 0.00 N HETATM 66 CA DBU A 5 11.680 7.717 1.753 1.00 0.00 C HETATM 67 CB DBU A 5 12.167 8.409 2.869 1.00 0.00 C HETATM 68 CG DBU A 5 11.376 9.418 3.666 1.00 0.00 C HETATM 69 C DBU A 5 12.544 6.726 1.014 1.00 0.00 C HETATM 70 O DBU A 5 13.708 6.983 0.709 1.00 0.00 O HETATM 0 HG3 DBU A 5 11.076 10.240 3.016 1.00 0.00 H new HETATM 0 HG2 DBU A 5 10.488 8.940 4.079 1.00 0.00 H new HETATM 0 HG1 DBU A 5 11.992 9.804 4.478 1.00 0.00 H new HETATM 0 HB DBU A 5 13.190 8.204 3.185 1.00 0.00 H new ATOM 76 N CYS A 6 11.962 5.570 0.717 1.00 0.00 N ATOM 77 CA CYS A 6 12.684 4.524 0.002 1.00 0.00 C ATOM 78 C CYS A 6 12.354 4.580 -1.488 1.00 0.00 C ATOM 79 O CYS A 6 11.299 5.080 -1.880 1.00 0.00 O ATOM 80 CB CYS A 6 12.313 3.151 0.574 1.00 0.00 C ATOM 81 SG CYS A 6 13.780 2.100 0.642 1.00 0.00 S ATOM 0 H CYS A 6 10.999 5.334 0.958 1.00 0.00 H new ATOM 0 HA CYS A 6 13.755 4.683 0.128 1.00 0.00 H new ATOM 0 HB2 CYS A 6 11.889 3.265 1.572 1.00 0.00 H new ATOM 0 HB3 CYS A 6 11.548 2.683 -0.046 1.00 0.00 H new ATOM 86 N PRO A 7 13.230 4.082 -2.319 1.00 0.00 N ATOM 87 CA PRO A 7 13.030 4.081 -3.799 1.00 0.00 C ATOM 88 C PRO A 7 11.739 3.372 -4.199 1.00 0.00 C ATOM 89 O PRO A 7 11.171 3.658 -5.255 1.00 0.00 O ATOM 90 CB PRO A 7 14.258 3.336 -4.339 1.00 0.00 C ATOM 91 CG PRO A 7 15.287 3.449 -3.263 1.00 0.00 C ATOM 92 CD PRO A 7 14.514 3.467 -1.948 1.00 0.00 C ATOM 0 HA PRO A 7 12.936 5.090 -4.200 1.00 0.00 H new ATOM 0 HB2 PRO A 7 14.024 2.293 -4.552 1.00 0.00 H new ATOM 0 HB3 PRO A 7 14.611 3.780 -5.270 1.00 0.00 H new ATOM 0 HG2 PRO A 7 15.982 2.610 -3.297 1.00 0.00 H new ATOM 0 HG3 PRO A 7 15.878 4.357 -3.381 1.00 0.00 H new ATOM 0 HD2 PRO A 7 14.378 2.462 -1.547 1.00 0.00 H new ATOM 0 HD3 PRO A 7 15.032 4.047 -1.185 1.00 0.00 H new ATOM 100 N ALA A 8 11.290 2.450 -3.348 1.00 0.00 N ATOM 101 CA ALA A 8 10.065 1.690 -3.600 1.00 0.00 C ATOM 102 C ALA A 8 10.399 0.319 -4.170 1.00 0.00 C ATOM 103 O ALA A 8 9.756 -0.150 -5.109 1.00 0.00 O ATOM 104 CB ALA A 8 9.145 2.443 -4.566 1.00 0.00 C ATOM 0 H ALA A 8 11.758 2.210 -2.474 1.00 0.00 H new ATOM 0 HA ALA A 8 9.545 1.565 -2.650 1.00 0.00 H new ATOM 0 HB1 ALA A 8 8.241 1.858 -4.738 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.877 3.408 -4.135 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.662 2.599 -5.513 1.00 0.00 H new ATOM 110 N GLY A 9 11.409 -0.317 -3.591 1.00 0.00 N ATOM 111 CA GLY A 9 11.829 -1.638 -4.038 1.00 0.00 C ATOM 112 C GLY A 9 11.194 -2.724 -3.179 1.00 0.00 C ATOM 113 O GLY A 9 11.787 -3.779 -2.955 1.00 0.00 O ATOM 0 H GLY A 9 11.951 0.059 -2.813 1.00 0.00 H new ATOM 0 HA2 GLY A 9 11.547 -1.781 -5.081 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.915 -1.716 -3.988 1.00 0.00 H new ATOM 117 N GLY A 10 9.985 -2.454 -2.695 1.00 0.00 N ATOM 118 CA GLY A 10 9.278 -3.411 -1.854 1.00 0.00 C ATOM 119 C GLY A 10 9.889 -3.457 -0.461 1.00 0.00 C ATOM 120 O GLY A 10 9.237 -3.114 0.526 1.00 0.00 O ATOM 0 H GLY A 10 9.478 -1.586 -2.870 1.00 0.00 H new ATOM 0 HA2 GLY A 10 8.226 -3.135 -1.786 1.00 0.00 H new ATOM 0 HA3 GLY A 10 9.319 -4.401 -2.308 1.00 0.00 H new ATOM 124 N GLY A 11 11.147 -3.871 -0.388 1.00 0.00 N ATOM 125 CA GLY A 11 11.840 -3.946 0.891 1.00 0.00 C ATOM 126 C GLY A 11 11.967 -2.559 1.503 1.00 0.00 C ATOM 127 O GLY A 11 11.829 -2.383 2.714 1.00 0.00 O ATOM 0 H GLY A 11 11.705 -4.158 -1.192 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.295 -4.602 1.570 1.00 0.00 H new ATOM 0 HA3 GLY A 11 12.829 -4.382 0.752 1.00 0.00 H new HETATM 131 N DBB A 12 12.239 -1.580 0.649 1.00 0.00 N HETATM 132 CA DBB A 12 12.398 -0.204 1.092 1.00 0.00 C HETATM 133 C DBB A 12 13.308 -0.163 2.305 1.00 0.00 C HETATM 134 O DBB A 12 13.311 0.800 3.073 1.00 0.00 O HETATM 135 CB DBB A 12 13.009 0.612 -0.037 1.00 0.00 C HETATM 136 CG DBB A 12 14.053 -0.246 -0.744 1.00 0.00 C HETATM 0 HG3 DBB A 12 14.827 -0.536 -0.034 1.00 0.00 H new HETATM 0 HG2 DBB A 12 13.577 -1.140 -1.147 1.00 0.00 H new HETATM 0 HG1 DBB A 12 14.502 0.324 -1.557 1.00 0.00 H new HETATM 0 HB3 DBB A 12 12.236 0.924 -0.740 1.00 0.00 H new HETATM 0 HA DBB A 12 11.427 0.212 1.361 1.00 0.00 H new HETATM 0 H1 DBB A 12 11.655 -1.791 -0.160 1.00 0.00 H new HETATM 143 N DAL A 13 14.078 -1.229 2.461 1.00 0.00 N HETATM 144 CA DAL A 13 15.003 -1.350 3.575 1.00 0.00 C HETATM 145 CB DAL A 13 14.219 -1.393 4.879 1.00 0.00 C HETATM 146 C DAL A 13 15.983 -0.175 3.595 1.00 0.00 C HETATM 147 O DAL A 13 15.714 0.862 2.990 1.00 0.00 O HETATM 0 HB3 DAL A 13 13.639 -0.476 4.985 1.00 0.00 H new HETATM 0 HB2 DAL A 13 13.545 -2.250 4.870 1.00 0.00 H new HETATM 0 HA DAL A 13 15.575 -2.271 3.460 1.00 0.00 H new ATOM 152 N GLU A 14 17.119 -0.331 4.291 1.00 0.00 N ATOM 153 CA GLU A 14 18.104 0.740 4.359 1.00 0.00 C ATOM 154 C GLU A 14 18.230 1.429 3.005 1.00 0.00 C ATOM 155 O GLU A 14 18.686 2.568 2.915 1.00 0.00 O ATOM 156 CB GLU A 14 19.463 0.172 4.778 1.00 0.00 C ATOM 157 CG GLU A 14 19.389 -0.314 6.226 1.00 0.00 C ATOM 158 CD GLU A 14 20.711 -0.963 6.626 1.00 0.00 C ATOM 159 OE1 GLU A 14 21.607 -0.993 5.799 1.00 0.00 O ATOM 160 OE2 GLU A 14 20.807 -1.418 7.754 1.00 0.00 O1- ATOM 0 H GLU A 14 17.369 -1.176 4.804 1.00 0.00 H new ATOM 0 HA GLU A 14 17.776 1.471 5.098 1.00 0.00 H new ATOM 0 HB2 GLU A 14 19.743 -0.651 4.121 1.00 0.00 H new ATOM 0 HB3 GLU A 14 20.234 0.936 4.679 1.00 0.00 H new ATOM 0 HG2 GLU A 14 19.170 0.523 6.889 1.00 0.00 H new ATOM 0 HG3 GLU A 14 18.575 -1.030 6.337 1.00 0.00 H new ATOM 167 N GLN A 15 17.808 0.734 1.954 1.00 0.00 N ATOM 168 CA GLN A 15 17.864 1.292 0.610 1.00 0.00 C ATOM 169 C GLN A 15 17.142 2.635 0.565 1.00 0.00 C ATOM 170 O GLN A 15 17.206 3.354 -0.432 1.00 0.00 O ATOM 171 CB GLN A 15 17.215 0.324 -0.387 1.00 0.00 C ATOM 172 CG GLN A 15 18.111 -0.905 -0.559 1.00 0.00 C ATOM 173 CD GLN A 15 17.449 -1.906 -1.501 1.00 0.00 C ATOM 174 OE1 GLN A 15 16.389 -2.449 -1.185 1.00 0.00 O ATOM 175 NE2 GLN A 15 18.013 -2.182 -2.646 1.00 0.00 N ATOM 0 H GLN A 15 17.426 -0.210 2.007 1.00 0.00 H new ATOM 0 HA GLN A 15 18.909 1.442 0.338 1.00 0.00 H new ATOM 0 HB2 GLN A 15 16.230 0.023 -0.030 1.00 0.00 H new ATOM 0 HB3 GLN A 15 17.068 0.818 -1.347 1.00 0.00 H new ATOM 0 HG2 GLN A 15 19.081 -0.605 -0.957 1.00 0.00 H new ATOM 0 HG3 GLN A 15 18.294 -1.371 0.410 1.00 0.00 H new ATOM 0 HE21 GLN A 15 18.890 -1.731 -2.904 1.00 0.00 H new ATOM 0 HE22 GLN A 15 17.576 -2.849 -3.282 1.00 0.00 H new HETATM 184 N DBB A 16 16.453 2.965 1.652 1.00 0.00 N HETATM 185 CA DBB A 16 15.717 4.222 1.727 1.00 0.00 C HETATM 186 C DBB A 16 14.446 4.051 2.553 1.00 0.00 C HETATM 187 O DBB A 16 14.142 2.949 3.011 1.00 0.00 O HETATM 188 CB DBB A 16 16.586 5.315 2.351 1.00 0.00 C HETATM 189 CG DBB A 16 16.263 6.654 1.683 1.00 0.00 C HETATM 0 HG3 DBB A 16 16.469 6.587 0.615 1.00 0.00 H new HETATM 0 HG2 DBB A 16 15.210 6.892 1.835 1.00 0.00 H new HETATM 0 HG1 DBB A 16 16.879 7.438 2.123 1.00 0.00 H new HETATM 0 HB2 DBB A 16 17.642 5.075 2.222 1.00 0.00 H new HETATM 0 HA DBB A 16 15.446 4.515 0.713 1.00 0.00 H new HETATM 0 H DBB A 16 16.092 2.134 2.120 1.00 0.00 H new ATOM 196 N GLY A 17 13.716 5.152 2.737 1.00 0.00 N ATOM 197 CA GLY A 17 12.473 5.134 3.507 1.00 0.00 C ATOM 198 C GLY A 17 12.286 3.804 4.226 1.00 0.00 C ATOM 199 O GLY A 17 13.099 3.423 5.066 1.00 0.00 O ATOM 0 H GLY A 17 13.965 6.068 2.363 1.00 0.00 H new ATOM 0 HA2 GLY A 17 12.482 5.945 4.235 1.00 0.00 H new ATOM 0 HA3 GLY A 17 11.628 5.312 2.842 1.00 0.00 H new HETATM 203 N DBU A 18 11.210 3.101 3.883 1.00 0.00 N HETATM 204 CA DBU A 18 10.921 1.852 4.465 1.00 0.00 C HETATM 205 CB DBU A 18 10.194 0.779 3.932 1.00 0.00 C HETATM 206 CG DBU A 18 9.547 0.748 2.567 1.00 0.00 C HETATM 207 C DBU A 18 11.517 1.742 5.845 1.00 0.00 C HETATM 208 O DBU A 18 10.899 2.082 6.854 1.00 0.00 O HETATM 0 HG3 DBU A 18 8.814 1.551 2.494 1.00 0.00 H new HETATM 0 HG2 DBU A 18 10.310 0.882 1.800 1.00 0.00 H new HETATM 0 HG1 DBU A 18 9.051 -0.211 2.421 1.00 0.00 H new HETATM 0 HB DBU A 18 10.086 -0.109 4.555 1.00 0.00 H new HETATM 0 H DBU A 18 10.872 3.317 2.945 1.00 0.00 H new ATOM 214 N CYS A 19 12.751 1.250 5.885 1.00 0.00 N ATOM 215 CA CYS A 19 13.456 1.082 7.149 1.00 0.00 C ATOM 216 C CYS A 19 14.695 1.974 7.207 1.00 0.00 C ATOM 217 O CYS A 19 15.312 2.125 8.261 1.00 0.00 O ATOM 218 CB CYS A 19 13.861 -0.383 7.321 1.00 0.00 C ATOM 219 SG CYS A 19 15.243 -0.774 6.227 1.00 0.00 S ATOM 0 H CYS A 19 13.280 0.962 5.062 1.00 0.00 H new ATOM 0 HA CYS A 19 12.788 1.374 7.959 1.00 0.00 H new ATOM 0 HB2 CYS A 19 14.142 -0.572 8.357 1.00 0.00 H new ATOM 0 HB3 CYS A 19 13.014 -1.032 7.097 1.00 0.00 H new ATOM 224 N CYS A 20 15.050 2.565 6.071 1.00 0.00 N ATOM 225 CA CYS A 20 16.215 3.441 6.011 1.00 0.00 C ATOM 226 C CYS A 20 15.932 4.755 6.737 1.00 0.00 C ATOM 227 O CYS A 20 14.766 5.073 6.909 1.00 0.00 O ATOM 228 CB CYS A 20 16.590 3.716 4.549 1.00 0.00 C ATOM 229 SG CYS A 20 16.230 5.440 4.123 1.00 0.00 S ATOM 230 OXT CYS A 20 16.883 5.418 7.112 1.00 0.00 O ATOM 0 H CYS A 20 14.553 2.455 5.187 1.00 0.00 H new ATOM 0 HA CYS A 20 17.051 2.945 6.504 1.00 0.00 H new ATOM 0 HB2 CYS A 20 17.649 3.509 4.393 1.00 0.00 H new ATOM 0 HB3 CYS A 20 16.034 3.048 3.892 1.00 0.00 H new TER 235 CYS A 20