USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 111 hydrogens (14 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 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 3 ABA HN2 : A 3 ABA N : A 2 ARG C :(H bumps) USER MOD NoAdj-H: A 11 ABA HN2 : A 11 ABA N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 ABA H : A 11 ABA N : A 10 ILE C :(H bumps) USER MOD Set 1.1: A 4 THR OG1 : rot 115:sc= 1.08 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0.0792 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.195 (180deg=-0.195) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.550 -0.978 2.215 1.00 0.00 N ATOM 2 CA GLY A 1 6.809 -0.339 3.285 1.00 0.00 C ATOM 3 C GLY A 1 5.576 0.377 2.771 1.00 0.00 C ATOM 4 O GLY A 1 4.747 0.847 3.552 1.00 0.00 O ATOM 0 H2 GLY A 1 8.385 -1.456 2.609 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.514 -1.088 4.020 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.455 0.373 3.798 1.00 0.00 H new ATOM 8 N ARG A 2 5.463 0.467 1.452 1.00 0.00 N ATOM 9 CA ARG A 2 4.335 1.135 0.818 1.00 0.00 C ATOM 10 C ARG A 2 3.036 0.376 1.082 1.00 0.00 C ATOM 11 O ARG A 2 3.034 -0.845 1.217 1.00 0.00 O ATOM 12 CB ARG A 2 4.576 1.255 -0.687 1.00 0.00 C ATOM 13 CG ARG A 2 4.227 2.619 -1.261 1.00 0.00 C ATOM 14 CD ARG A 2 4.987 3.734 -0.556 1.00 0.00 C ATOM 15 NE ARG A 2 6.419 3.451 -0.454 1.00 0.00 N ATOM 16 CZ ARG A 2 7.318 4.284 0.063 1.00 0.00 C ATOM 17 NH1 ARG A 2 6.954 5.489 0.494 1.00 0.00 N ATOM 18 NH2 ARG A 2 8.584 3.902 0.147 1.00 0.00 N ATOM 0 H ARG A 2 6.144 0.083 0.797 1.00 0.00 H new ATOM 0 HA ARG A 2 4.242 2.133 1.246 1.00 0.00 H new ATOM 0 HB2 ARG A 2 5.625 1.042 -0.895 1.00 0.00 H new ATOM 0 HB3 ARG A 2 3.988 0.494 -1.201 1.00 0.00 H new ATOM 0 HG2 ARG A 2 4.459 2.637 -2.326 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.155 2.791 -1.165 1.00 0.00 H new ATOM 0 HD2 ARG A 2 4.841 4.669 -1.097 1.00 0.00 H new ATOM 0 HD3 ARG A 2 4.575 3.876 0.443 1.00 0.00 H new ATOM 0 HE ARG A 2 6.751 2.552 -0.804 1.00 0.00 H new ATOM 0 HH11 ARG A 2 5.979 5.781 0.429 1.00 0.00 H new ATOM 0 HH12 ARG A 2 7.650 6.121 0.889 1.00 0.00 H new ATOM 0 HH21 ARG A 2 8.861 2.977 -0.183 1.00 0.00 H new ATOM 0 HH22 ARG A 2 9.282 4.533 0.542 1.00 0.00 H new HETATM 32 N ABA A 3 1.934 1.105 1.152 1.00 0.00 N HETATM 33 CA ABA A 3 0.634 0.500 1.394 1.00 0.00 C HETATM 34 C ABA A 3 -0.438 1.261 0.634 1.00 0.00 C HETATM 35 O ABA A 3 -0.463 2.493 0.658 1.00 0.00 O HETATM 36 CB ABA A 3 0.317 0.495 2.891 1.00 0.00 C HETATM 37 CG ABA A 3 -0.431 -0.738 3.348 1.00 0.00 C HETATM 0 HG3 ABA A 3 0.168 -1.625 3.140 1.00 0.00 H new HETATM 0 HG2 ABA A 3 -1.379 -0.807 2.815 1.00 0.00 H new HETATM 0 HG1 ABA A 3 -0.621 -0.672 4.419 1.00 0.00 H new HETATM 0 HB3 ABA A 3 -0.274 1.378 3.132 1.00 0.00 H new HETATM 0 HB2 ABA A 3 1.249 0.573 3.451 1.00 0.00 H new HETATM 0 HA ABA A 3 0.656 -0.532 1.043 1.00 0.00 H new HETATM 0 H ABA A 3 2.012 1.920 0.544 1.00 0.00 H new ATOM 45 N THR A 4 -1.309 0.535 -0.052 1.00 0.00 N ATOM 46 CA THR A 4 -2.371 1.159 -0.823 1.00 0.00 C ATOM 47 C THR A 4 -3.466 1.694 0.094 1.00 0.00 C ATOM 48 O THR A 4 -3.822 1.060 1.090 1.00 0.00 O ATOM 49 CB THR A 4 -2.993 0.181 -1.843 1.00 0.00 C ATOM 50 OG1 THR A 4 -3.597 -0.930 -1.169 1.00 0.00 O ATOM 51 CG2 THR A 4 -1.943 -0.323 -2.820 1.00 0.00 C ATOM 0 H THR A 4 -1.300 -0.484 -0.090 1.00 0.00 H new ATOM 0 HA THR A 4 -1.918 1.986 -1.370 1.00 0.00 H new ATOM 0 HB THR A 4 -3.759 0.721 -2.400 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.565 -0.916 -1.319 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.405 -1.010 -3.528 1.00 0.00 H new ATOM 0 HG22 THR A 4 -1.514 0.521 -3.360 1.00 0.00 H new ATOM 0 HG23 THR A 4 -1.156 -0.841 -2.273 1.00 0.00 H new ATOM 59 N LYS A 5 -4.009 2.852 -0.254 1.00 0.00 N ATOM 60 CA LYS A 5 -5.079 3.463 0.522 1.00 0.00 C ATOM 61 C LYS A 5 -6.416 2.871 0.083 1.00 0.00 C ATOM 62 O LYS A 5 -7.368 3.587 -0.229 1.00 0.00 O ATOM 63 CB LYS A 5 -5.067 4.987 0.344 1.00 0.00 C ATOM 64 CG LYS A 5 -5.941 5.731 1.344 1.00 0.00 C ATOM 65 CD LYS A 5 -5.911 7.235 1.110 1.00 0.00 C ATOM 66 CE LYS A 5 -4.522 7.812 1.329 1.00 0.00 C ATOM 67 NZ LYS A 5 -4.492 9.285 1.112 1.00 0.00 N ATOM 0 H LYS A 5 -3.724 3.390 -1.073 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.928 3.253 1.581 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -4.042 5.346 0.435 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.401 5.228 -0.665 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.967 5.372 1.268 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.601 5.514 2.357 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.238 7.451 0.093 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.617 7.722 1.783 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.191 7.588 2.343 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.818 7.331 0.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.527 9.640 1.271 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.783 9.498 0.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.145 9.747 1.777 1.00 0.00 H new ATOM 81 N SER A 6 -6.460 1.553 0.042 1.00 0.00 N ATOM 82 CA SER A 6 -7.644 0.827 -0.374 1.00 0.00 C ATOM 83 C SER A 6 -7.686 -0.511 0.341 1.00 0.00 C ATOM 84 O SER A 6 -6.669 -1.186 0.424 1.00 0.00 O ATOM 85 CB SER A 6 -7.603 0.611 -1.888 1.00 0.00 C ATOM 86 OG SER A 6 -6.382 -0.007 -2.279 1.00 0.00 O ATOM 0 H SER A 6 -5.674 0.955 0.297 1.00 0.00 H new ATOM 0 HA SER A 6 -8.537 1.398 -0.121 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.444 -0.011 -2.194 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.711 1.568 -2.399 1.00 0.00 H new ATOM 0 HG SER A 6 -6.378 -0.137 -3.250 1.00 0.00 H new ATOM 92 N ILE A 7 -8.845 -0.884 0.863 1.00 0.00 N ATOM 93 CA ILE A 7 -8.984 -2.148 1.574 1.00 0.00 C ATOM 94 C ILE A 7 -9.366 -3.282 0.620 1.00 0.00 C ATOM 95 O ILE A 7 -10.261 -3.125 -0.209 1.00 0.00 O ATOM 96 CB ILE A 7 -10.029 -2.053 2.710 1.00 0.00 C ATOM 97 CG1 ILE A 7 -11.364 -1.515 2.180 1.00 0.00 C ATOM 98 CG2 ILE A 7 -9.503 -1.172 3.834 1.00 0.00 C ATOM 99 CD1 ILE A 7 -12.467 -1.491 3.216 1.00 0.00 C ATOM 0 H ILE A 7 -9.701 -0.332 0.808 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.012 -2.368 2.015 1.00 0.00 H new ATOM 0 HB ILE A 7 -10.203 -3.054 3.104 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -11.213 -0.505 1.800 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -11.683 -2.128 1.337 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -10.247 -1.112 4.628 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -8.582 -1.600 4.231 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.302 -0.172 3.449 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -13.379 -1.099 2.767 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -12.647 -2.503 3.579 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -12.170 -0.854 4.049 1.00 0.00 H new ATOM 111 N PRO A 8 -8.697 -4.445 0.727 1.00 0.00 N ATOM 112 CA PRO A 8 -7.621 -4.682 1.699 1.00 0.00 C ATOM 113 C PRO A 8 -6.339 -3.950 1.309 1.00 0.00 C ATOM 114 O PRO A 8 -5.910 -4.012 0.156 1.00 0.00 O ATOM 115 CB PRO A 8 -7.403 -6.203 1.649 1.00 0.00 C ATOM 116 CG PRO A 8 -8.510 -6.748 0.803 1.00 0.00 C ATOM 117 CD PRO A 8 -8.933 -5.629 -0.102 1.00 0.00 C ATOM 0 HA PRO A 8 -7.882 -4.317 2.693 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.430 -6.444 1.222 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -7.428 -6.634 2.650 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.172 -7.609 0.226 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -9.342 -7.085 1.421 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.346 -5.605 -1.020 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.979 -5.717 -0.395 1.00 0.00 H new ATOM 125 N PRO A 9 -5.722 -3.231 2.263 1.00 0.00 N ATOM 126 CA PRO A 9 -4.495 -2.468 2.006 1.00 0.00 C ATOM 127 C PRO A 9 -3.337 -3.359 1.577 1.00 0.00 C ATOM 128 O PRO A 9 -2.874 -4.210 2.340 1.00 0.00 O ATOM 129 CB PRO A 9 -4.186 -1.808 3.355 1.00 0.00 C ATOM 130 CG PRO A 9 -5.471 -1.844 4.108 1.00 0.00 C ATOM 131 CD PRO A 9 -6.177 -3.086 3.653 1.00 0.00 C ATOM 0 HA PRO A 9 -4.628 -1.757 1.191 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -3.402 -2.347 3.887 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.835 -0.784 3.222 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.294 -1.867 5.183 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.070 -0.957 3.903 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.906 -3.950 4.259 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.260 -2.981 3.715 1.00 0.00 H new ATOM 139 N ILE A 10 -2.869 -3.158 0.355 1.00 0.00 N ATOM 140 CA ILE A 10 -1.762 -3.935 -0.168 1.00 0.00 C ATOM 141 C ILE A 10 -0.453 -3.390 0.380 1.00 0.00 C ATOM 142 O ILE A 10 -0.132 -2.216 0.187 1.00 0.00 O ATOM 143 CB ILE A 10 -1.729 -3.909 -1.713 1.00 0.00 C ATOM 144 CG1 ILE A 10 -3.056 -4.420 -2.288 1.00 0.00 C ATOM 145 CG2 ILE A 10 -0.563 -4.736 -2.241 1.00 0.00 C ATOM 146 CD1 ILE A 10 -3.398 -5.838 -1.877 1.00 0.00 C ATOM 0 H ILE A 10 -3.241 -2.462 -0.292 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.897 -4.969 0.148 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.589 -2.877 -2.035 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.859 -3.756 -1.968 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.013 -4.368 -3.376 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.558 -4.704 -3.331 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.374 -4.328 -1.862 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.669 -5.769 -1.909 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.350 -6.127 -2.323 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.616 -6.515 -2.221 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.475 -5.894 -0.791 1.00 0.00 H new HETATM 158 N ABA A 11 0.289 -4.237 1.073 1.00 0.00 N HETATM 159 CA ABA A 11 1.555 -3.829 1.656 1.00 0.00 C HETATM 160 C ABA A 11 2.722 -4.288 0.795 1.00 0.00 C HETATM 161 O ABA A 11 2.851 -5.471 0.482 1.00 0.00 O HETATM 162 CB ABA A 11 1.697 -4.389 3.072 1.00 0.00 C HETATM 163 CG ABA A 11 2.449 -3.471 4.011 1.00 0.00 C HETATM 0 HG3 ABA A 11 1.923 -2.519 4.088 1.00 0.00 H new HETATM 0 HG2 ABA A 11 3.454 -3.300 3.625 1.00 0.00 H new HETATM 0 HG1 ABA A 11 2.512 -3.931 4.997 1.00 0.00 H new HETATM 0 HB3 ABA A 11 2.212 -5.349 3.025 1.00 0.00 H new HETATM 0 HB2 ABA A 11 0.704 -4.579 3.480 1.00 0.00 H new HETATM 0 HA ABA A 11 1.568 -2.740 1.704 1.00 0.00 H new ATOM 171 N PHE A 12 3.568 -3.344 0.427 1.00 0.00 N ATOM 172 CA PHE A 12 4.738 -3.626 -0.383 1.00 0.00 C ATOM 173 C PHE A 12 5.939 -3.868 0.527 1.00 0.00 C ATOM 174 O PHE A 12 5.982 -3.353 1.643 1.00 0.00 O ATOM 175 CB PHE A 12 5.023 -2.469 -1.350 1.00 0.00 C ATOM 176 CG PHE A 12 3.955 -2.256 -2.391 1.00 0.00 C ATOM 177 CD1 PHE A 12 2.678 -1.850 -2.032 1.00 0.00 C ATOM 178 CD2 PHE A 12 4.233 -2.463 -3.733 1.00 0.00 C ATOM 179 CE1 PHE A 12 1.702 -1.655 -2.990 1.00 0.00 C ATOM 180 CE2 PHE A 12 3.259 -2.268 -4.694 1.00 0.00 C ATOM 181 CZ PHE A 12 1.992 -1.865 -4.322 1.00 0.00 C ATOM 0 H PHE A 12 3.464 -2.362 0.681 1.00 0.00 H new ATOM 0 HA PHE A 12 4.550 -4.520 -0.977 1.00 0.00 H new ATOM 0 HB2 PHE A 12 5.142 -1.551 -0.775 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.972 -2.656 -1.852 1.00 0.00 H new ATOM 0 HD1 PHE A 12 2.444 -1.684 -0.991 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.221 -2.780 -4.031 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.712 -1.338 -2.696 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.489 -2.431 -5.737 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.230 -1.715 -5.072 1.00 0.00 H new ATOM 191 N PRO A 13 6.918 -4.667 0.071 1.00 0.00 N ATOM 192 CA PRO A 13 8.121 -4.992 0.857 1.00 0.00 C ATOM 193 C PRO A 13 8.904 -3.758 1.307 1.00 0.00 C ATOM 194 O PRO A 13 9.592 -3.791 2.328 1.00 0.00 O ATOM 195 CB PRO A 13 8.964 -5.831 -0.107 1.00 0.00 C ATOM 196 CG PRO A 13 7.989 -6.386 -1.086 1.00 0.00 C ATOM 197 CD PRO A 13 6.925 -5.337 -1.242 1.00 0.00 C ATOM 0 HA PRO A 13 7.859 -5.503 1.783 1.00 0.00 H new ATOM 0 HB2 PRO A 13 9.719 -5.222 -0.604 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.492 -6.626 0.419 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.471 -6.599 -2.040 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.564 -7.323 -0.727 1.00 0.00 H new ATOM 0 HD2 PRO A 13 7.160 -4.642 -2.048 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.956 -5.778 -1.474 1.00 0.00 H new ATOM 205 N ASP A 14 8.805 -2.678 0.540 1.00 0.00 N ATOM 206 CA ASP A 14 9.510 -1.437 0.860 1.00 0.00 C ATOM 207 C ASP A 14 8.835 -0.710 2.023 1.00 0.00 C ATOM 208 O ASP A 14 9.467 0.083 2.722 1.00 0.00 O ATOM 209 CB ASP A 14 9.573 -0.519 -0.368 1.00 0.00 C ATOM 210 CG ASP A 14 8.273 0.221 -0.620 1.00 0.00 C ATOM 211 OD1 ASP A 14 7.213 -0.433 -0.675 1.00 0.00 O ATOM 212 OD2 ASP A 14 8.309 1.461 -0.769 1.00 0.00 O ATOM 0 H ASP A 14 8.243 -2.634 -0.310 1.00 0.00 H new ATOM 0 HA ASP A 14 10.526 -1.697 1.157 1.00 0.00 H new ATOM 0 HB2 ASP A 14 10.377 0.205 -0.233 1.00 0.00 H new ATOM 0 HB3 ASP A 14 9.823 -1.113 -1.247 1.00 0.00 H new TER 217 ASP A 14