USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 hydrogens (10 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 DAB HD2 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB HD1 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB H2 : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 DAB H : A 5 DAB 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 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 2.339 -7.311 -2.773 1.00 0.00 C HETATM 2 O ACE A 1 2.079 -6.487 -1.893 1.00 0.00 O HETATM 3 CH3 ACE A 1 2.447 -8.794 -2.437 1.00 0.00 C HETATM 0 H1 ACE A 1 1.708 -9.352 -3.012 1.00 0.00 H new HETATM 0 H2 ACE A 1 3.446 -9.152 -2.686 1.00 0.00 H new HETATM 0 H3 ACE A 1 2.264 -8.940 -1.372 1.00 0.00 H new ATOM 7 N ILE A 2 2.533 -6.997 -4.063 1.00 0.00 N ATOM 8 CA ILE A 2 2.464 -5.594 -4.578 1.00 0.00 C ATOM 9 C ILE A 2 0.989 -5.346 -5.017 1.00 0.00 C ATOM 10 O ILE A 2 0.558 -5.832 -6.069 1.00 0.00 O ATOM 11 CB ILE A 2 3.518 -5.305 -5.712 1.00 0.00 C ATOM 12 CG1 ILE A 2 4.993 -5.688 -5.375 1.00 0.00 C ATOM 13 CG2 ILE A 2 3.464 -3.840 -6.222 1.00 0.00 C ATOM 14 CD1 ILE A 2 5.636 -5.006 -4.153 1.00 0.00 C ATOM 0 H ILE A 2 2.741 -7.690 -4.782 1.00 0.00 H new ATOM 0 HA ILE A 2 2.739 -4.886 -3.796 1.00 0.00 H new ATOM 0 HB ILE A 2 3.202 -5.980 -6.508 1.00 0.00 H new ATOM 0 HG12 ILE A 2 5.035 -6.766 -5.221 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.607 -5.466 -6.248 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.212 -3.699 -7.002 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.474 -3.632 -6.627 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.669 -3.159 -5.396 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.659 -5.362 -4.034 1.00 0.00 H new ATOM 0 HD12 ILE A 2 5.643 -3.926 -4.301 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.062 -5.246 -3.258 1.00 0.00 H new ATOM 26 N TRP A 3 0.232 -4.591 -4.199 1.00 0.00 N ATOM 27 CA TRP A 3 -1.201 -4.286 -4.478 1.00 0.00 C ATOM 28 C TRP A 3 -1.437 -2.766 -4.266 1.00 0.00 C ATOM 29 O TRP A 3 -1.896 -2.339 -3.201 1.00 0.00 O ATOM 30 CB TRP A 3 -2.128 -5.166 -3.586 1.00 0.00 C ATOM 31 CG TRP A 3 -1.996 -6.689 -3.731 1.00 0.00 C ATOM 32 CD1 TRP A 3 -1.456 -7.553 -2.754 1.00 0.00 C ATOM 33 CD2 TRP A 3 -2.295 -7.495 -4.816 1.00 0.00 C ATOM 34 NE1 TRP A 3 -1.410 -8.886 -3.203 1.00 0.00 N ATOM 35 CE2 TRP A 3 -1.931 -8.825 -4.486 1.00 0.00 C ATOM 36 CE3 TRP A 3 -2.825 -7.193 -6.097 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -2.098 -9.863 -5.434 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -2.983 -8.233 -7.013 1.00 0.00 C ATOM 39 CH2 TRP A 3 -2.626 -9.548 -6.687 1.00 0.00 C ATOM 0 H TRP A 3 0.582 -4.176 -3.335 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.448 -4.528 -5.512 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.940 -4.908 -2.544 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.162 -4.894 -3.800 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.119 -7.230 -1.780 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -1.072 -9.707 -2.701 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.100 -6.181 -6.357 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.822 -10.879 -5.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -3.388 -8.021 -7.991 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -2.762 -10.331 -7.418 1.00 0.00 H new ATOM 50 N GLY A 4 -1.106 -1.943 -5.284 1.00 0.00 N ATOM 51 CA GLY A 4 -1.268 -0.466 -5.215 1.00 0.00 C ATOM 52 C GLY A 4 -0.364 0.208 -4.162 1.00 0.00 C ATOM 53 O GLY A 4 -0.832 0.498 -3.056 1.00 0.00 O ATOM 0 H GLY A 4 -0.723 -2.274 -6.169 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.051 -0.039 -6.194 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.309 -0.234 -4.990 1.00 0.00 H new HETATM 57 N DAB A 5 0.912 0.447 -4.512 1.00 0.00 N HETATM 58 CA DAB A 5 1.894 1.060 -3.574 1.00 0.00 C HETATM 59 C DAB A 5 1.968 2.602 -3.729 1.00 0.00 C HETATM 60 O DAB A 5 2.260 3.120 -4.811 1.00 0.00 O HETATM 61 CB DAB A 5 3.296 0.387 -3.717 1.00 0.00 C HETATM 62 CG DAB A 5 4.014 0.088 -2.375 1.00 0.00 C HETATM 63 ND DAB A 5 3.306 -0.879 -1.498 1.00 0.00 N HETATM 0 HG3 DAB A 5 5.011 -0.298 -2.589 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.144 1.024 -1.831 1.00 0.00 H new HETATM 0 HB3 DAB A 5 3.181 -0.547 -4.267 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.935 1.034 -4.318 1.00 0.00 H new HETATM 0 HA DAB A 5 1.540 0.873 -2.560 1.00 0.00 H new ATOM 71 N SER A 6 1.709 3.310 -2.617 1.00 0.00 N ATOM 72 CA SER A 6 1.744 4.800 -2.566 1.00 0.00 C ATOM 73 C SER A 6 3.098 5.314 -1.999 1.00 0.00 C ATOM 74 O SER A 6 3.904 5.867 -2.753 1.00 0.00 O ATOM 75 CB SER A 6 0.458 5.369 -1.913 1.00 0.00 C ATOM 76 OG SER A 6 0.318 5.011 -0.541 1.00 0.00 O ATOM 0 H SER A 6 1.469 2.877 -1.725 1.00 0.00 H new ATOM 0 HA SER A 6 1.720 5.206 -3.577 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.465 6.456 -1.999 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.411 5.011 -2.465 1.00 0.00 H new ATOM 0 HG SER A 6 -0.508 5.399 -0.184 1.00 0.00 H new ATOM 82 N GLY A 7 3.348 5.116 -0.694 1.00 0.00 N ATOM 83 CA GLY A 7 4.606 5.537 -0.035 1.00 0.00 C ATOM 84 C GLY A 7 5.718 4.476 -0.156 1.00 0.00 C ATOM 85 O GLY A 7 6.591 4.597 -1.017 1.00 0.00 O ATOM 0 H GLY A 7 2.688 4.661 -0.063 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.950 6.472 -0.478 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.412 5.737 1.019 1.00 0.00 H new ATOM 89 N LYS A 8 5.682 3.453 0.720 1.00 0.00 N ATOM 90 CA LYS A 8 6.688 2.351 0.720 1.00 0.00 C ATOM 91 C LYS A 8 6.037 1.035 1.245 1.00 0.00 C ATOM 92 O LYS A 8 5.810 0.120 0.450 1.00 0.00 O ATOM 93 CB LYS A 8 8.005 2.782 1.444 1.00 0.00 C ATOM 94 CG LYS A 8 9.285 1.970 1.120 1.00 0.00 C ATOM 95 CD LYS A 8 9.392 0.527 1.663 1.00 0.00 C ATOM 96 CE LYS A 8 9.460 0.423 3.200 1.00 0.00 C ATOM 97 NZ LYS A 8 9.584 -0.986 3.629 1.00 0.00 N ATOM 0 H LYS A 8 4.968 3.359 1.442 1.00 0.00 H new ATOM 0 HA LYS A 8 7.006 2.134 -0.300 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.197 3.828 1.203 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.833 2.729 2.519 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.386 1.926 0.036 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.140 2.532 1.497 1.00 0.00 H new ATOM 0 HD2 LYS A 8 8.533 -0.044 1.311 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.281 0.059 1.241 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.310 0.996 3.570 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.564 0.863 3.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.628 -1.030 4.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.760 -1.525 3.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.452 -1.396 3.228 1.00 0.00 H new ATOM 111 N LEU A 9 5.745 0.926 2.559 1.00 0.00 N ATOM 112 CA LEU A 9 5.133 -0.290 3.169 1.00 0.00 C ATOM 113 C LEU A 9 3.615 -0.567 2.911 1.00 0.00 C ATOM 114 O LEU A 9 3.207 -1.727 3.020 1.00 0.00 O ATOM 115 CB LEU A 9 5.493 -0.356 4.685 1.00 0.00 C ATOM 116 CG LEU A 9 4.749 0.559 5.708 1.00 0.00 C ATOM 117 CD1 LEU A 9 5.098 0.137 7.149 1.00 0.00 C ATOM 118 CD2 LEU A 9 5.031 2.065 5.535 1.00 0.00 C ATOM 0 H LEU A 9 5.924 1.672 3.231 1.00 0.00 H new ATOM 0 HA LEU A 9 5.588 -1.113 2.619 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.347 -1.387 5.007 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.558 -0.142 4.774 1.00 0.00 H new ATOM 0 HG LEU A 9 3.687 0.419 5.507 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.574 0.782 7.854 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.795 -0.898 7.309 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.173 0.228 7.305 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.475 2.628 6.285 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.098 2.252 5.658 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.720 2.381 4.540 1.00 0.00 H new ATOM 130 N ILE A 10 2.791 0.453 2.586 1.00 0.00 N ATOM 131 CA ILE A 10 1.326 0.281 2.339 1.00 0.00 C ATOM 132 C ILE A 10 1.037 -0.277 0.904 1.00 0.00 C ATOM 133 O ILE A 10 0.844 0.474 -0.057 1.00 0.00 O ATOM 134 CB ILE A 10 0.545 1.585 2.750 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.006 1.428 2.753 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.924 2.859 1.948 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.570 0.442 3.789 1.00 0.00 C ATOM 0 H ILE A 10 3.111 1.416 2.486 1.00 0.00 H new ATOM 0 HA ILE A 10 0.929 -0.498 2.989 1.00 0.00 H new ATOM 0 HB ILE A 10 0.882 1.728 3.777 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.452 2.407 2.928 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.323 1.106 1.761 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.333 3.703 2.304 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.984 3.074 2.086 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.722 2.696 0.889 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.656 0.409 3.706 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.161 -0.552 3.606 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.293 0.769 4.791 1.00 0.00 H new ATOM 149 N ASP A 11 1.028 -1.617 0.786 1.00 0.00 N ATOM 150 CA ASP A 11 0.772 -2.348 -0.489 1.00 0.00 C ATOM 151 C ASP A 11 -0.365 -3.379 -0.193 1.00 0.00 C ATOM 152 O ASP A 11 -0.108 -4.578 -0.038 1.00 0.00 O ATOM 153 CB ASP A 11 2.106 -3.000 -0.983 1.00 0.00 C ATOM 154 CG ASP A 11 3.082 -2.158 -1.840 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.618 -2.681 -2.819 1.00 0.00 O ATOM 0 H ASP A 11 1.199 -2.239 1.576 1.00 0.00 H new ATOM 0 HA ASP A 11 0.442 -1.697 -1.298 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.651 -3.340 -0.103 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.845 -3.888 -1.559 1.00 0.00 H new ATOM 160 N THR A 12 -1.626 -2.903 -0.102 1.00 0.00 N ATOM 161 CA THR A 12 -2.816 -3.758 0.198 1.00 0.00 C ATOM 162 C THR A 12 -4.000 -3.468 -0.776 1.00 0.00 C ATOM 163 O THR A 12 -4.462 -4.396 -1.446 1.00 0.00 O ATOM 164 CB THR A 12 -3.253 -3.683 1.698 1.00 0.00 C ATOM 165 OG1 THR A 12 -3.483 -2.336 2.106 1.00 0.00 O ATOM 166 CG2 THR A 12 -2.259 -4.314 2.689 1.00 0.00 C ATOM 0 H THR A 12 -1.857 -1.918 -0.233 1.00 0.00 H new ATOM 0 HA THR A 12 -2.506 -4.789 0.026 1.00 0.00 H new ATOM 0 HB THR A 12 -4.172 -4.268 1.733 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.756 -2.321 3.047 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.645 -4.215 3.704 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.129 -5.370 2.451 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.298 -3.804 2.615 1.00 0.00 H new ATOM 174 N THR A 13 -4.499 -2.214 -0.856 1.00 0.00 N ATOM 175 CA THR A 13 -5.626 -1.839 -1.753 1.00 0.00 C ATOM 176 C THR A 13 -5.110 -1.522 -3.190 1.00 0.00 C ATOM 177 O THR A 13 -4.381 -0.548 -3.403 1.00 0.00 O ATOM 178 CB THR A 13 -6.488 -0.709 -1.105 1.00 0.00 C ATOM 179 OG1 THR A 13 -7.640 -0.477 -1.908 1.00 0.00 O ATOM 180 CG2 THR A 13 -5.814 0.654 -0.850 1.00 0.00 C ATOM 0 H THR A 13 -4.138 -1.435 -0.306 1.00 0.00 H new ATOM 0 HA THR A 13 -6.300 -2.687 -1.874 1.00 0.00 H new ATOM 0 HB THR A 13 -6.707 -1.104 -0.113 1.00 0.00 H new ATOM 0 HG1 THR A 13 -8.184 0.230 -1.503 1.00 0.00 H new ATOM 0 HG21 THR A 13 -6.533 1.337 -0.398 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.967 0.521 -0.177 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.464 1.070 -1.795 1.00 0.00 H new ATOM 188 N ALA A 14 -5.508 -2.353 -4.174 1.00 0.00 N ATOM 189 CA ALA A 14 -5.097 -2.185 -5.590 1.00 0.00 C ATOM 190 C ALA A 14 -6.018 -1.182 -6.323 1.00 0.00 C ATOM 191 O ALA A 14 -6.995 -1.501 -7.001 1.00 0.00 O ATOM 192 CB ALA A 14 -5.061 -3.573 -6.255 1.00 0.00 C ATOM 193 OXT ALA A 14 -5.624 0.117 -6.118 1.00 0.00 O ATOM 0 H ALA A 14 -6.119 -3.155 -4.016 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.097 -1.754 -5.647 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.761 -3.469 -7.298 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.346 -4.208 -5.733 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -6.051 -4.026 -6.206 1.00 0.00 H new TER 200 ALA A 14