USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, 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 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 HB2 : 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 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 16 DBB H : 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=-0.23) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.900 3.576 7.677 1.00 0.00 N ATOM 2 CA GLY A 1 7.513 3.671 6.322 1.00 0.00 C ATOM 3 C GLY A 1 8.827 2.898 6.300 1.00 0.00 C ATOM 4 O GLY A 1 8.834 1.671 6.209 1.00 0.00 O ATOM 0 H1 GLY A 1 6.004 4.104 7.690 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.718 2.578 7.906 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.550 3.980 8.381 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.830 3.269 5.574 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.689 4.715 6.064 1.00 0.00 H new ATOM 10 N ARG A 2 9.935 3.624 6.385 1.00 0.00 N ATOM 11 CA ARG A 2 11.252 2.999 6.374 1.00 0.00 C ATOM 12 C ARG A 2 11.248 1.744 5.503 1.00 0.00 C ATOM 13 O ARG A 2 11.353 1.829 4.280 1.00 0.00 O ATOM 14 CB ARG A 2 11.662 2.629 7.800 1.00 0.00 C ATOM 15 CG ARG A 2 11.916 3.905 8.607 1.00 0.00 C ATOM 16 CD ARG A 2 12.275 3.536 10.047 1.00 0.00 C ATOM 17 NE ARG A 2 12.541 4.740 10.825 1.00 0.00 N ATOM 18 CZ ARG A 2 11.562 5.388 11.446 1.00 0.00 C ATOM 19 NH1 ARG A 2 10.336 4.948 11.365 1.00 0.00 N1+ ATOM 20 NH2 ARG A 2 11.823 6.465 12.136 1.00 0.00 N ATOM 0 H ARG A 2 9.949 4.641 6.462 1.00 0.00 H new ATOM 0 HA ARG A 2 11.967 3.710 5.960 1.00 0.00 H new ATOM 0 HB2 ARG A 2 10.878 2.037 8.273 1.00 0.00 H new ATOM 0 HB3 ARG A 2 12.561 2.012 7.783 1.00 0.00 H new ATOM 0 HG2 ARG A 2 12.725 4.479 8.155 1.00 0.00 H new ATOM 0 HG3 ARG A 2 11.029 4.539 8.593 1.00 0.00 H new ATOM 0 HD2 ARG A 2 11.458 2.975 10.500 1.00 0.00 H new ATOM 0 HD3 ARG A 2 13.151 2.888 10.056 1.00 0.00 H new ATOM 0 HE ARG A 2 13.496 5.091 10.894 1.00 0.00 H new ATOM 0 HH11 ARG A 2 10.130 4.107 10.825 1.00 0.00 H new ATOM 0 HH12 ARG A 2 9.583 5.445 11.842 1.00 0.00 H new ATOM 0 HH21 ARG A 2 12.781 6.811 12.199 1.00 0.00 H new ATOM 0 HH22 ARG A 2 11.069 6.961 12.612 1.00 0.00 H new ATOM 34 N ILE A 3 11.127 0.585 6.139 1.00 0.00 N ATOM 35 CA ILE A 3 11.115 -0.681 5.415 1.00 0.00 C ATOM 36 C ILE A 3 9.914 -0.766 4.479 1.00 0.00 C ATOM 37 O ILE A 3 10.037 -1.219 3.341 1.00 0.00 O ATOM 38 CB ILE A 3 11.079 -1.843 6.405 1.00 0.00 C ATOM 39 CG1 ILE A 3 12.407 -1.895 7.161 1.00 0.00 C ATOM 40 CG2 ILE A 3 10.869 -3.155 5.648 1.00 0.00 C ATOM 41 CD1 ILE A 3 12.273 -2.834 8.356 1.00 0.00 C ATOM 0 H ILE A 3 11.036 0.495 7.151 1.00 0.00 H new ATOM 0 HA ILE A 3 12.023 -0.739 4.815 1.00 0.00 H new ATOM 0 HB ILE A 3 10.260 -1.701 7.110 1.00 0.00 H new ATOM 0 HG12 ILE A 3 13.201 -2.241 6.500 1.00 0.00 H new ATOM 0 HG13 ILE A 3 12.686 -0.897 7.498 1.00 0.00 H new ATOM 0 HG21 ILE A 3 10.844 -3.983 6.356 1.00 0.00 H new ATOM 0 HG22 ILE A 3 9.926 -3.114 5.103 1.00 0.00 H new ATOM 0 HG23 ILE A 3 11.688 -3.304 4.944 1.00 0.00 H new ATOM 0 HD11 ILE A 3 13.219 -2.872 8.896 1.00 0.00 H new ATOM 0 HD12 ILE A 3 11.490 -2.468 9.020 1.00 0.00 H new ATOM 0 HD13 ILE A 3 12.014 -3.833 8.006 1.00 0.00 H new ATOM 53 N ASP A 4 8.754 -0.339 4.965 1.00 0.00 N ATOM 54 CA ASP A 4 7.545 -0.385 4.155 1.00 0.00 C ATOM 55 C ASP A 4 7.806 0.214 2.778 1.00 0.00 C ATOM 56 O ASP A 4 8.469 1.246 2.655 1.00 0.00 O ATOM 57 CB ASP A 4 6.425 0.398 4.844 1.00 0.00 C ATOM 58 CG ASP A 4 5.955 -0.348 6.088 1.00 0.00 C ATOM 59 OD1 ASP A 4 6.286 -1.514 6.216 1.00 0.00 O ATOM 60 OD2 ASP A 4 5.269 0.259 6.895 1.00 0.00 O1- ATOM 0 H ASP A 4 8.626 0.038 5.904 1.00 0.00 H new ATOM 0 HA ASP A 4 7.245 -1.427 4.040 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.780 1.391 5.118 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.591 0.536 4.156 1.00 0.00 H new HETATM 65 N DBU A 5 7.290 -0.444 1.746 1.00 0.00 N HETATM 66 CA DBU A 5 7.473 0.010 0.423 1.00 0.00 C HETATM 67 CB DBU A 5 6.771 0.997 -0.278 1.00 0.00 C HETATM 68 CG DBU A 5 5.626 1.800 0.288 1.00 0.00 C HETATM 69 C DBU A 5 8.610 -0.750 -0.220 1.00 0.00 C HETATM 70 O DBU A 5 8.516 -1.235 -1.348 1.00 0.00 O HETATM 0 HG3 DBU A 5 4.819 1.128 0.580 1.00 0.00 H new HETATM 0 HG2 DBU A 5 5.968 2.357 1.160 1.00 0.00 H new HETATM 0 HG1 DBU A 5 5.262 2.497 -0.467 1.00 0.00 H new HETATM 0 HB DBU A 5 7.073 1.200 -1.306 1.00 0.00 H new ATOM 76 N CYS A 6 9.710 -0.852 0.521 1.00 0.00 N ATOM 77 CA CYS A 6 10.891 -1.555 0.030 1.00 0.00 C ATOM 78 C CYS A 6 11.428 -2.510 1.089 1.00 0.00 C ATOM 79 O CYS A 6 12.552 -2.351 1.565 1.00 0.00 O ATOM 80 CB CYS A 6 11.979 -0.549 -0.342 1.00 0.00 C ATOM 81 SG CYS A 6 13.279 -1.386 -1.288 1.00 0.00 S ATOM 0 H CYS A 6 9.808 -0.460 1.457 1.00 0.00 H new ATOM 0 HA CYS A 6 10.605 -2.129 -0.851 1.00 0.00 H new ATOM 0 HB2 CYS A 6 11.552 0.263 -0.930 1.00 0.00 H new ATOM 0 HB3 CYS A 6 12.400 -0.103 0.559 1.00 0.00 H new ATOM 86 N PRO A 7 10.654 -3.494 1.459 1.00 0.00 N ATOM 87 CA PRO A 7 11.071 -4.492 2.483 1.00 0.00 C ATOM 88 C PRO A 7 12.348 -5.214 2.069 1.00 0.00 C ATOM 89 O PRO A 7 12.522 -5.568 0.903 1.00 0.00 O ATOM 90 CB PRO A 7 9.894 -5.472 2.554 1.00 0.00 C ATOM 91 CG PRO A 7 8.730 -4.758 1.947 1.00 0.00 C ATOM 92 CD PRO A 7 9.304 -3.756 0.948 1.00 0.00 C ATOM 0 HA PRO A 7 11.292 -4.026 3.443 1.00 0.00 H new ATOM 0 HB2 PRO A 7 10.116 -6.390 2.010 1.00 0.00 H new ATOM 0 HB3 PRO A 7 9.684 -5.756 3.585 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.061 -5.461 1.450 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.145 -4.249 2.713 1.00 0.00 H new ATOM 0 HD2 PRO A 7 9.330 -4.166 -0.061 1.00 0.00 H new ATOM 0 HD3 PRO A 7 8.707 -2.845 0.906 1.00 0.00 H new ATOM 100 N ALA A 8 13.241 -5.425 3.030 1.00 0.00 N ATOM 101 CA ALA A 8 14.502 -6.103 2.748 1.00 0.00 C ATOM 102 C ALA A 8 15.099 -5.603 1.435 1.00 0.00 C ATOM 103 O ALA A 8 15.974 -6.247 0.855 1.00 0.00 O ATOM 104 CB ALA A 8 14.277 -7.615 2.665 1.00 0.00 C ATOM 0 H ALA A 8 13.118 -5.140 4.002 1.00 0.00 H new ATOM 0 HA ALA A 8 15.198 -5.884 3.558 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.224 -8.113 2.454 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.880 -7.976 3.614 1.00 0.00 H new ATOM 0 HB3 ALA A 8 13.567 -7.834 1.868 1.00 0.00 H new ATOM 110 N GLY A 9 14.623 -4.449 0.970 1.00 0.00 N ATOM 111 CA GLY A 9 15.119 -3.874 -0.276 1.00 0.00 C ATOM 112 C GLY A 9 16.106 -2.745 0.006 1.00 0.00 C ATOM 113 O GLY A 9 15.817 -1.577 -0.254 1.00 0.00 O ATOM 0 H GLY A 9 13.900 -3.899 1.434 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.604 -4.647 -0.871 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.284 -3.495 -0.865 1.00 0.00 H new ATOM 117 N GLY A 10 17.272 -3.100 0.540 1.00 0.00 N ATOM 118 CA GLY A 10 18.290 -2.103 0.850 1.00 0.00 C ATOM 119 C GLY A 10 18.190 -0.922 -0.107 1.00 0.00 C ATOM 120 O GLY A 10 18.067 0.226 0.319 1.00 0.00 O ATOM 0 H GLY A 10 17.533 -4.060 0.765 1.00 0.00 H new ATOM 0 HA2 GLY A 10 18.168 -1.758 1.877 1.00 0.00 H new ATOM 0 HA3 GLY A 10 19.281 -2.552 0.780 1.00 0.00 H new ATOM 124 N GLY A 11 18.235 -1.214 -1.402 1.00 0.00 N ATOM 125 CA GLY A 11 18.138 -0.171 -2.415 1.00 0.00 C ATOM 126 C GLY A 11 16.691 0.272 -2.585 1.00 0.00 C ATOM 127 O GLY A 11 16.185 0.363 -3.704 1.00 0.00 O ATOM 0 H GLY A 11 18.337 -2.159 -1.773 1.00 0.00 H new ATOM 0 HA2 GLY A 11 18.754 0.681 -2.129 1.00 0.00 H new ATOM 0 HA3 GLY A 11 18.526 -0.540 -3.364 1.00 0.00 H new HETATM 131 N DBB A 12 16.033 0.546 -1.463 1.00 0.00 N HETATM 132 CA DBB A 12 14.641 0.976 -1.478 1.00 0.00 C HETATM 133 C DBB A 12 14.508 2.390 -2.032 1.00 0.00 C HETATM 134 O DBB A 12 13.539 3.074 -1.725 1.00 0.00 O HETATM 135 CB DBB A 12 13.792 0.013 -2.321 1.00 0.00 C HETATM 136 CG DBB A 12 12.595 0.778 -2.886 1.00 0.00 C HETATM 0 HG3 DBB A 12 11.997 1.176 -2.066 1.00 0.00 H new HETATM 0 HG2 DBB A 12 12.949 1.600 -3.509 1.00 0.00 H new HETATM 0 HG1 DBB A 12 11.984 0.105 -3.487 1.00 0.00 H new HETATM 0 HB3 DBB A 12 14.389 -0.406 -3.131 1.00 0.00 H new HETATM 0 HA DBB A 12 14.281 0.970 -0.449 1.00 0.00 H new HETATM 143 N DAL A 13 15.476 2.817 -2.845 1.00 0.00 N HETATM 144 CA DAL A 13 15.440 4.152 -3.434 1.00 0.00 C HETATM 145 CB DAL A 13 14.669 5.083 -2.521 1.00 0.00 C HETATM 146 C DAL A 13 14.783 4.132 -4.819 1.00 0.00 C HETATM 147 O DAL A 13 13.771 4.797 -5.042 1.00 0.00 O HETATM 0 HB3 DAL A 13 13.652 4.712 -2.398 1.00 0.00 H new HETATM 0 HB1 DAL A 13 14.641 6.081 -2.959 1.00 0.00 H new HETATM 0 HA DAL A 13 16.465 4.504 -3.549 1.00 0.00 H new HETATM 0 H2 DAL A 13 15.957 2.059 -3.329 1.00 0.00 H new ATOM 152 N GLU A 14 15.357 3.377 -5.751 1.00 0.00 N ATOM 153 CA GLU A 14 14.806 3.306 -7.098 1.00 0.00 C ATOM 154 C GLU A 14 13.517 2.488 -7.116 1.00 0.00 C ATOM 155 O GLU A 14 12.900 2.309 -8.166 1.00 0.00 O ATOM 156 CB GLU A 14 15.831 2.674 -8.045 1.00 0.00 C ATOM 157 CG GLU A 14 15.296 2.711 -9.477 1.00 0.00 C ATOM 158 CD GLU A 14 16.345 2.164 -10.439 1.00 0.00 C ATOM 159 OE1 GLU A 14 17.489 2.050 -10.033 1.00 0.00 O ATOM 160 OE2 GLU A 14 15.988 1.869 -11.567 1.00 0.00 O1- ATOM 0 H GLU A 14 16.193 2.813 -5.600 1.00 0.00 H new ATOM 0 HA GLU A 14 14.577 4.319 -7.430 1.00 0.00 H new ATOM 0 HB2 GLU A 14 16.777 3.212 -7.985 1.00 0.00 H new ATOM 0 HB3 GLU A 14 16.031 1.645 -7.747 1.00 0.00 H new ATOM 0 HG2 GLU A 14 14.382 2.121 -9.548 1.00 0.00 H new ATOM 0 HG3 GLU A 14 15.037 3.734 -9.751 1.00 0.00 H new ATOM 167 N GLN A 15 13.122 1.987 -5.952 1.00 0.00 N ATOM 168 CA GLN A 15 11.910 1.181 -5.855 1.00 0.00 C ATOM 169 C GLN A 15 10.912 1.774 -4.854 1.00 0.00 C ATOM 170 O GLN A 15 10.104 1.046 -4.280 1.00 0.00 O ATOM 171 CB GLN A 15 12.277 -0.252 -5.448 1.00 0.00 C ATOM 172 CG GLN A 15 12.489 -1.102 -6.702 1.00 0.00 C ATOM 173 CD GLN A 15 12.840 -2.533 -6.305 1.00 0.00 C ATOM 174 OE1 GLN A 15 12.166 -3.128 -5.465 1.00 0.00 O ATOM 175 NE2 GLN A 15 13.862 -3.124 -6.862 1.00 0.00 N ATOM 0 H GLN A 15 13.617 2.122 -5.070 1.00 0.00 H new ATOM 0 HA GLN A 15 11.429 1.175 -6.833 1.00 0.00 H new ATOM 0 HB2 GLN A 15 13.183 -0.248 -4.841 1.00 0.00 H new ATOM 0 HB3 GLN A 15 11.485 -0.681 -4.835 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.587 -1.096 -7.313 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.288 -0.677 -7.309 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.420 -2.630 -7.558 1.00 0.00 H new ATOM 0 HE22 GLN A 15 14.103 -4.080 -6.601 1.00 0.00 H new HETATM 184 N DBB A 16 10.955 3.094 -4.658 1.00 0.00 N HETATM 185 CA DBB A 16 10.020 3.742 -3.732 1.00 0.00 C HETATM 186 C DBB A 16 10.274 3.282 -2.301 1.00 0.00 C HETATM 187 O DBB A 16 11.397 3.317 -1.817 1.00 0.00 O HETATM 188 CB DBB A 16 10.144 5.278 -3.837 1.00 0.00 C HETATM 189 CG DBB A 16 11.482 5.719 -3.254 1.00 0.00 C HETATM 0 HG3 DBB A 16 11.539 5.420 -2.207 1.00 0.00 H new HETATM 0 HG2 DBB A 16 12.294 5.250 -3.810 1.00 0.00 H new HETATM 0 HG1 DBB A 16 11.571 6.803 -3.327 1.00 0.00 H new HETATM 0 HB3 DBB A 16 10.068 5.590 -4.879 1.00 0.00 H new HETATM 0 HA DBB A 16 9.005 3.454 -4.007 1.00 0.00 H new ATOM 196 N GLY A 17 9.211 2.856 -1.624 1.00 0.00 N ATOM 197 CA GLY A 17 9.333 2.396 -0.243 1.00 0.00 C ATOM 198 C GLY A 17 10.545 3.022 0.443 1.00 0.00 C ATOM 199 O GLY A 17 10.889 4.169 0.191 1.00 0.00 O ATOM 0 H GLY A 17 8.265 2.820 -2.004 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.428 2.650 0.309 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.423 1.310 -0.225 1.00 0.00 H new HETATM 203 N DBU A 18 11.190 2.256 1.313 1.00 0.00 N HETATM 204 CA DBU A 18 12.329 2.722 2.007 1.00 0.00 C HETATM 205 CB DBU A 18 13.301 1.964 2.675 1.00 0.00 C HETATM 206 CG DBU A 18 13.319 0.459 2.785 1.00 0.00 C HETATM 207 C DBU A 18 12.491 4.228 2.012 1.00 0.00 C HETATM 208 O DBU A 18 11.993 4.948 2.876 1.00 0.00 O HETATM 0 HG3 DBU A 18 12.413 0.120 3.287 1.00 0.00 H new HETATM 0 HG2 DBU A 18 13.367 0.022 1.788 1.00 0.00 H new HETATM 0 HG1 DBU A 18 14.191 0.147 3.360 1.00 0.00 H new HETATM 0 HB DBU A 18 14.113 2.508 3.156 1.00 0.00 H new HETATM 0 H DBU A 18 11.000 1.255 1.258 1.00 0.00 H new ATOM 214 N CYS A 19 13.234 4.698 1.016 1.00 0.00 N ATOM 215 CA CYS A 19 13.514 6.133 0.875 1.00 0.00 C ATOM 216 C CYS A 19 12.268 6.912 0.445 1.00 0.00 C ATOM 217 O CYS A 19 12.050 8.041 0.883 1.00 0.00 O ATOM 218 CB CYS A 19 14.634 6.365 -0.154 1.00 0.00 C ATOM 219 SG CYS A 19 15.205 4.792 -0.824 1.00 0.00 S ATOM 0 H CYS A 19 13.655 4.113 0.294 1.00 0.00 H new ATOM 0 HA CYS A 19 13.831 6.496 1.853 1.00 0.00 H new ATOM 0 HB2 CYS A 19 14.270 7.001 -0.961 1.00 0.00 H new ATOM 0 HB3 CYS A 19 15.465 6.891 0.316 1.00 0.00 H new ATOM 224 N CYS A 20 11.461 6.306 -0.421 1.00 0.00 N ATOM 225 CA CYS A 20 10.243 6.954 -0.914 1.00 0.00 C ATOM 226 C CYS A 20 9.665 7.887 0.145 1.00 0.00 C ATOM 227 O CYS A 20 9.551 7.461 1.280 1.00 0.00 O ATOM 228 CB CYS A 20 9.198 5.898 -1.289 1.00 0.00 C ATOM 229 SG CYS A 20 8.714 6.065 -3.033 1.00 0.00 S ATOM 230 OXT CYS A 20 9.346 9.014 -0.199 1.00 0.00 O ATOM 0 H CYS A 20 11.624 5.372 -0.796 1.00 0.00 H new ATOM 0 HA CYS A 20 10.501 7.538 -1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.601 4.901 -1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.321 6.005 -0.651 1.00 0.00 H new TER 235 CYS A 20