USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 hydrogens (9 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 BCX H2 : A 5 BCX N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 BCX H : A 5 BCX N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0697 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -11.086 2.667 -2.530 1.00 0.00 C HETATM 2 O ACE A 1 -11.643 2.723 -1.431 1.00 0.00 O HETATM 3 CH3 ACE A 1 -11.273 3.785 -3.550 1.00 0.00 C HETATM 0 H1 ACE A 1 -10.305 4.228 -3.786 1.00 0.00 H new HETATM 0 H2 ACE A 1 -11.717 3.378 -4.458 1.00 0.00 H new HETATM 0 H3 ACE A 1 -11.930 4.549 -3.136 1.00 0.00 H new ATOM 7 N ILE A 2 -10.301 1.656 -2.924 1.00 0.00 N ATOM 8 CA ILE A 2 -9.994 0.475 -2.066 1.00 0.00 C ATOM 9 C ILE A 2 -8.517 0.086 -2.344 1.00 0.00 C ATOM 10 O ILE A 2 -8.170 -0.466 -3.395 1.00 0.00 O ATOM 11 CB ILE A 2 -11.048 -0.676 -2.189 1.00 0.00 C ATOM 12 CG1 ILE A 2 -10.839 -1.860 -1.200 1.00 0.00 C ATOM 13 CG2 ILE A 2 -11.252 -1.240 -3.620 1.00 0.00 C ATOM 14 CD1 ILE A 2 -10.926 -1.506 0.293 1.00 0.00 C ATOM 0 H ILE A 2 -9.856 1.621 -3.841 1.00 0.00 H new ATOM 0 HA ILE A 2 -10.086 0.722 -1.008 1.00 0.00 H new ATOM 0 HB ILE A 2 -11.961 -0.151 -1.908 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -11.584 -2.626 -1.417 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.862 -2.302 -1.393 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -12.001 -2.031 -3.596 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -11.589 -0.442 -4.281 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -10.310 -1.644 -3.990 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -10.765 -2.404 0.890 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -10.163 -0.767 0.537 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -11.912 -1.096 0.513 1.00 0.00 H new ATOM 26 N TRP A 3 -7.657 0.397 -1.365 1.00 0.00 N ATOM 27 CA TRP A 3 -6.200 0.162 -1.433 1.00 0.00 C ATOM 28 C TRP A 3 -5.569 0.102 -0.012 1.00 0.00 C ATOM 29 O TRP A 3 -5.880 0.921 0.861 1.00 0.00 O ATOM 30 CB TRP A 3 -5.523 1.243 -2.333 1.00 0.00 C ATOM 31 CG TRP A 3 -5.653 2.719 -1.912 1.00 0.00 C ATOM 32 CD1 TRP A 3 -6.761 3.559 -2.166 1.00 0.00 C ATOM 33 CD2 TRP A 3 -4.790 3.466 -1.132 1.00 0.00 C ATOM 34 NE1 TRP A 3 -6.598 4.825 -1.573 1.00 0.00 N ATOM 35 CE2 TRP A 3 -5.374 4.740 -0.928 1.00 0.00 C ATOM 36 CE3 TRP A 3 -3.565 3.126 -0.505 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -4.731 5.688 -0.094 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -2.953 4.074 0.318 1.00 0.00 C ATOM 39 CH2 TRP A 3 -3.525 5.337 0.515 1.00 0.00 C ATOM 0 H TRP A 3 -7.954 0.826 -0.488 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.024 -0.811 -1.891 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.461 1.006 -2.397 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -5.933 1.145 -3.338 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -7.625 3.266 -2.743 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -7.234 5.622 -1.609 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.115 2.156 -0.660 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -5.166 6.663 0.067 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -2.024 3.829 0.810 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -3.024 6.053 1.150 1.00 0.00 H new ATOM 50 N GLY A 4 -4.656 -0.863 0.190 1.00 0.00 N ATOM 51 CA GLY A 4 -3.939 -1.042 1.473 1.00 0.00 C ATOM 52 C GLY A 4 -2.467 -0.618 1.319 1.00 0.00 C ATOM 53 O GLY A 4 -2.181 0.575 1.184 1.00 0.00 O ATOM 0 H GLY A 4 -4.392 -1.540 -0.525 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.417 -0.448 2.252 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.995 -2.084 1.787 1.00 0.00 H new HETATM 57 N BCX A 5 -1.549 -1.597 1.357 1.00 0.00 N HETATM 58 CC BCX A 5 0.606 -2.589 0.653 1.00 0.00 C HETATM 59 CA BCX A 5 -0.094 -1.346 1.212 1.00 0.00 C HETATM 60 C BCX A 5 2.019 -2.288 0.097 1.00 0.00 C HETATM 61 O BCX A 5 2.212 -1.376 -0.710 1.00 0.00 O HETATM 62 CB BCX A 5 0.557 -0.827 2.523 1.00 0.00 C HETATM 63 SG BCX A 5 0.297 0.951 2.658 1.00 0.00 S HETATM 0 HC2 BCX A 5 -0.007 -3.019 -0.140 1.00 0.00 H new HETATM 0 HC1 BCX A 5 0.683 -3.340 1.439 1.00 0.00 H new HETATM 0 HBA BCX A 5 0.123 -1.335 3.384 1.00 0.00 H new HETATM 0 HB BCX A 5 1.624 -1.051 2.526 1.00 0.00 H new HETATM 0 HA BCX A 5 0.037 -0.539 0.491 1.00 0.00 H new ATOM 70 N SER A 6 2.945 -3.189 0.415 1.00 0.00 N ATOM 71 CA SER A 6 4.117 -3.466 -0.467 1.00 0.00 C ATOM 72 C SER A 6 3.650 -4.294 -1.703 1.00 0.00 C ATOM 73 O SER A 6 3.689 -5.528 -1.720 1.00 0.00 O ATOM 74 CB SER A 6 5.233 -4.109 0.386 1.00 0.00 C ATOM 75 OG SER A 6 6.399 -4.331 -0.399 1.00 0.00 O ATOM 0 H SER A 6 2.923 -3.747 1.269 1.00 0.00 H new ATOM 0 HA SER A 6 4.549 -2.557 -0.885 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.473 -3.461 1.228 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.882 -5.054 0.801 1.00 0.00 H new ATOM 0 HG SER A 6 7.096 -4.737 0.158 1.00 0.00 H new ATOM 81 N GLY A 7 3.194 -3.553 -2.726 1.00 0.00 N ATOM 82 CA GLY A 7 2.625 -4.128 -3.968 1.00 0.00 C ATOM 83 C GLY A 7 1.528 -3.193 -4.530 1.00 0.00 C ATOM 84 O GLY A 7 1.558 -2.857 -5.716 1.00 0.00 O ATOM 0 H GLY A 7 3.207 -2.533 -2.720 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.412 -4.265 -4.709 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.205 -5.113 -3.763 1.00 0.00 H new ATOM 88 N LYS A 8 0.552 -2.796 -3.679 1.00 0.00 N ATOM 89 CA LYS A 8 -0.539 -1.865 -4.043 1.00 0.00 C ATOM 90 C LYS A 8 0.027 -0.408 -4.057 1.00 0.00 C ATOM 91 O LYS A 8 0.201 0.161 -5.138 1.00 0.00 O ATOM 92 CB LYS A 8 -1.716 -2.104 -3.048 1.00 0.00 C ATOM 93 CG LYS A 8 -3.013 -1.311 -3.331 1.00 0.00 C ATOM 94 CD LYS A 8 -3.817 -1.699 -4.590 1.00 0.00 C ATOM 95 CE LYS A 8 -4.501 -3.076 -4.502 1.00 0.00 C ATOM 96 NZ LYS A 8 -5.314 -3.343 -5.702 1.00 0.00 N ATOM 0 H LYS A 8 0.501 -3.117 -2.712 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.934 -2.036 -5.045 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.956 -3.167 -3.049 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.373 -1.855 -2.044 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.668 -1.416 -2.466 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.753 -0.255 -3.408 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.577 -0.939 -4.771 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.148 -1.692 -5.451 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.746 -3.854 -4.390 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.133 -3.115 -3.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.763 -4.277 -5.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.049 -2.612 -5.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.705 -3.328 -6.545 1.00 0.00 H new ATOM 109 N LEU A 9 0.326 0.173 -2.873 1.00 0.00 N ATOM 110 CA LEU A 9 0.873 1.545 -2.740 1.00 0.00 C ATOM 111 C LEU A 9 1.515 1.621 -1.324 1.00 0.00 C ATOM 112 O LEU A 9 0.799 1.671 -0.319 1.00 0.00 O ATOM 113 CB LEU A 9 -0.277 2.560 -2.961 1.00 0.00 C ATOM 114 CG LEU A 9 0.088 4.070 -2.987 1.00 0.00 C ATOM 115 CD1 LEU A 9 1.073 4.442 -4.114 1.00 0.00 C ATOM 116 CD2 LEU A 9 -1.188 4.922 -3.119 1.00 0.00 C ATOM 0 H LEU A 9 0.194 -0.298 -1.978 1.00 0.00 H new ATOM 0 HA LEU A 9 1.636 1.787 -3.480 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.763 2.316 -3.906 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.015 2.407 -2.174 1.00 0.00 H new ATOM 0 HG LEU A 9 0.590 4.280 -2.042 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.285 5.510 -4.074 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.000 3.883 -3.986 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.631 4.195 -5.079 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.920 5.978 -3.136 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.704 4.663 -4.044 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.844 4.728 -2.271 1.00 0.00 H new ATOM 128 N ILE A 10 2.861 1.639 -1.256 1.00 0.00 N ATOM 129 CA ILE A 10 3.653 1.668 0.016 1.00 0.00 C ATOM 130 C ILE A 10 3.199 2.652 1.149 1.00 0.00 C ATOM 131 O ILE A 10 2.767 3.778 0.885 1.00 0.00 O ATOM 132 CB ILE A 10 5.197 1.809 -0.289 1.00 0.00 C ATOM 133 CG1 ILE A 10 5.657 2.856 -1.354 1.00 0.00 C ATOM 134 CG2 ILE A 10 5.816 0.436 -0.655 1.00 0.00 C ATOM 135 CD1 ILE A 10 5.163 4.299 -1.174 1.00 0.00 C ATOM 0 H ILE A 10 3.449 1.634 -2.089 1.00 0.00 H new ATOM 0 HA ILE A 10 3.432 0.697 0.460 1.00 0.00 H new ATOM 0 HB ILE A 10 5.567 2.207 0.656 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.747 2.870 -1.366 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.332 2.507 -2.334 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.879 0.559 -0.861 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.685 -0.256 0.177 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.319 0.037 -1.540 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.554 4.921 -1.979 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.073 4.316 -1.199 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.510 4.686 -0.216 1.00 0.00 H new ATOM 147 N CYS A 11 3.322 2.196 2.415 1.00 0.00 N ATOM 148 CA CYS A 11 2.944 2.991 3.616 1.00 0.00 C ATOM 149 C CYS A 11 4.114 3.908 4.109 1.00 0.00 C ATOM 150 O CYS A 11 4.731 3.680 5.154 1.00 0.00 O ATOM 151 CB CYS A 11 2.440 2.018 4.714 1.00 0.00 C ATOM 152 SG CYS A 11 0.700 1.577 4.510 1.00 0.00 S ATOM 0 H CYS A 11 3.685 1.269 2.638 1.00 0.00 H new ATOM 0 HA CYS A 11 2.138 3.678 3.358 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.045 1.111 4.696 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.582 2.476 5.693 1.00 0.00 H new ATOM 157 N THR A 12 4.398 4.963 3.328 1.00 0.00 N ATOM 158 CA THR A 12 5.445 5.975 3.597 1.00 0.00 C ATOM 159 C THR A 12 4.929 7.324 3.007 1.00 0.00 C ATOM 160 O THR A 12 4.673 8.256 3.774 1.00 0.00 O ATOM 161 CB THR A 12 6.884 5.593 3.130 1.00 0.00 C ATOM 162 OG1 THR A 12 6.913 5.127 1.785 1.00 0.00 O ATOM 163 CG2 THR A 12 7.600 4.551 4.004 1.00 0.00 C ATOM 0 H THR A 12 3.891 5.145 2.462 1.00 0.00 H new ATOM 0 HA THR A 12 5.590 6.055 4.674 1.00 0.00 H new ATOM 0 HB THR A 12 7.424 6.535 3.225 1.00 0.00 H new ATOM 0 HG1 THR A 12 7.834 4.902 1.537 1.00 0.00 H new ATOM 0 HG21 THR A 12 8.592 4.354 3.596 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.695 4.932 5.021 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.022 3.627 4.016 1.00 0.00 H new ATOM 171 N THR A 13 4.773 7.436 1.666 1.00 0.00 N ATOM 172 CA THR A 13 4.254 8.653 0.989 1.00 0.00 C ATOM 173 C THR A 13 2.689 8.717 1.018 1.00 0.00 C ATOM 174 O THR A 13 2.150 9.782 1.328 1.00 0.00 O ATOM 175 CB THR A 13 4.829 8.821 -0.452 1.00 0.00 C ATOM 176 OG1 THR A 13 4.548 7.686 -1.267 1.00 0.00 O ATOM 177 CG2 THR A 13 6.345 9.082 -0.509 1.00 0.00 C ATOM 0 H THR A 13 5.004 6.682 1.019 1.00 0.00 H new ATOM 0 HA THR A 13 4.613 9.508 1.562 1.00 0.00 H new ATOM 0 HB THR A 13 4.323 9.708 -0.832 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.921 7.826 -2.162 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.658 9.186 -1.548 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.577 9.999 0.033 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.875 8.246 -0.052 1.00 0.00 H new ATOM 185 N ALA A 14 1.967 7.614 0.692 1.00 0.00 N ATOM 186 CA ALA A 14 0.486 7.571 0.705 1.00 0.00 C ATOM 187 C ALA A 14 0.044 6.194 1.247 1.00 0.00 C ATOM 188 O ALA A 14 -0.471 6.042 2.354 1.00 0.00 O ATOM 189 CB ALA A 14 -0.080 7.884 -0.693 1.00 0.00 C ATOM 190 OXT ALA A 14 0.297 5.162 0.377 1.00 0.00 O ATOM 0 H ALA A 14 2.397 6.732 0.413 1.00 0.00 H new ATOM 0 HA ALA A 14 0.083 8.340 1.364 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.169 7.847 -0.661 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.241 8.879 -1.001 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.287 7.147 -1.408 1.00 0.00 H new TER 197 ALA A 14