USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, 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 11 DAB HD2 : A 11 DAB ND : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 DAB H2 : A 11 DAB N : A 10 ILE 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 9.029 6.810 3.117 1.00 0.00 C HETATM 2 O ACE A 1 9.134 7.006 1.904 1.00 0.00 O HETATM 3 CH3 ACE A 1 10.157 7.208 4.060 1.00 0.00 C HETATM 0 H1 ACE A 1 9.787 7.935 4.783 1.00 0.00 H new HETATM 0 H2 ACE A 1 10.520 6.325 4.586 1.00 0.00 H new HETATM 0 H3 ACE A 1 10.972 7.649 3.486 1.00 0.00 H new ATOM 7 N ILE A 2 7.942 6.278 3.700 1.00 0.00 N ATOM 8 CA ILE A 2 6.745 5.817 2.940 1.00 0.00 C ATOM 9 C ILE A 2 5.907 7.055 2.480 1.00 0.00 C ATOM 10 O ILE A 2 5.284 7.719 3.315 1.00 0.00 O ATOM 11 CB ILE A 2 5.879 4.772 3.744 1.00 0.00 C ATOM 12 CG1 ILE A 2 6.658 3.620 4.455 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.730 4.172 2.891 1.00 0.00 C ATOM 14 CD1 ILE A 2 7.495 2.685 3.566 1.00 0.00 C ATOM 0 H ILE A 2 7.858 6.151 4.709 1.00 0.00 H new ATOM 0 HA ILE A 2 7.089 5.282 2.055 1.00 0.00 H new ATOM 0 HB ILE A 2 5.471 5.386 4.547 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.322 4.067 5.194 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.937 3.011 5.001 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.165 3.459 3.492 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.068 4.972 2.559 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.149 3.663 2.023 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.982 1.933 4.186 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.845 2.193 2.842 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.252 3.266 3.039 1.00 0.00 H new ATOM 26 N TRP A 3 5.881 7.344 1.163 1.00 0.00 N ATOM 27 CA TRP A 3 5.117 8.508 0.612 1.00 0.00 C ATOM 28 C TRP A 3 3.565 8.394 0.510 1.00 0.00 C ATOM 29 O TRP A 3 2.891 9.426 0.578 1.00 0.00 O ATOM 30 CB TRP A 3 5.778 9.082 -0.675 1.00 0.00 C ATOM 31 CG TRP A 3 5.874 8.187 -1.923 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.041 7.518 -2.344 1.00 0.00 C ATOM 33 CD2 TRP A 3 4.917 7.900 -2.886 1.00 0.00 C ATOM 34 NE1 TRP A 3 6.842 6.813 -3.545 1.00 0.00 N ATOM 35 CE2 TRP A 3 5.513 7.048 -3.853 1.00 0.00 C ATOM 36 CE3 TRP A 3 3.562 8.297 -3.022 1.00 0.00 C ATOM 37 CZ2 TRP A 3 4.748 6.562 -4.939 1.00 0.00 C ATOM 38 CZ3 TRP A 3 2.828 7.805 -4.101 1.00 0.00 C ATOM 39 CH2 TRP A 3 3.410 6.947 -5.043 1.00 0.00 C ATOM 0 H TRP A 3 6.373 6.798 0.456 1.00 0.00 H new ATOM 0 HA TRP A 3 5.209 9.243 1.412 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.229 9.981 -0.955 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.789 9.395 -0.415 1.00 0.00 H new ATOM 0 HD1 TRP A 3 7.978 7.544 -1.808 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.520 6.258 -4.067 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.109 8.966 -2.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 5.190 5.906 -5.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.792 8.091 -4.212 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.813 6.577 -5.864 1.00 0.00 H new ATOM 50 N GLY A 4 3.011 7.186 0.332 1.00 0.00 N ATOM 51 CA GLY A 4 1.545 6.997 0.229 1.00 0.00 C ATOM 52 C GLY A 4 1.138 5.764 -0.595 1.00 0.00 C ATOM 53 O GLY A 4 1.338 5.740 -1.813 1.00 0.00 O ATOM 0 H GLY A 4 3.549 6.323 0.256 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.128 6.907 1.232 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.104 7.886 -0.221 1.00 0.00 H new ATOM 57 N ASP A 5 0.555 4.759 0.080 1.00 0.00 N ATOM 58 CA ASP A 5 0.078 3.504 -0.571 1.00 0.00 C ATOM 59 C ASP A 5 -1.204 3.037 0.177 1.00 0.00 C ATOM 60 O ASP A 5 -1.193 2.839 1.398 1.00 0.00 O ATOM 61 CB ASP A 5 1.144 2.373 -0.568 1.00 0.00 C ATOM 62 CG ASP A 5 2.298 2.560 -1.570 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.112 2.308 -2.763 1.00 0.00 O ATOM 0 H ASP A 5 0.397 4.783 1.087 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.129 3.717 -1.620 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.564 2.293 0.435 1.00 0.00 H new ATOM 0 HB3 ASP A 5 0.648 1.427 -0.782 1.00 0.00 H new ATOM 68 N SER A 6 -2.303 2.827 -0.575 1.00 0.00 N ATOM 69 CA SER A 6 -3.607 2.388 -0.021 1.00 0.00 C ATOM 70 C SER A 6 -3.678 0.836 0.099 1.00 0.00 C ATOM 71 O SER A 6 -4.199 0.139 -0.777 1.00 0.00 O ATOM 72 CB SER A 6 -4.754 2.975 -0.881 1.00 0.00 C ATOM 73 OG SER A 6 -4.769 4.400 -0.837 1.00 0.00 O ATOM 0 H SER A 6 -2.315 2.956 -1.587 1.00 0.00 H new ATOM 0 HA SER A 6 -3.718 2.771 0.994 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.641 2.644 -1.913 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.710 2.590 -0.525 1.00 0.00 H new ATOM 0 HG SER A 6 -5.504 4.737 -1.391 1.00 0.00 H new ATOM 79 N GLY A 7 -3.132 0.325 1.213 1.00 0.00 N ATOM 80 CA GLY A 7 -3.094 -1.126 1.512 1.00 0.00 C ATOM 81 C GLY A 7 -1.689 -1.544 1.971 1.00 0.00 C ATOM 82 O GLY A 7 -1.369 -1.439 3.159 1.00 0.00 O ATOM 0 H GLY A 7 -2.702 0.902 1.936 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.822 -1.363 2.288 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.377 -1.694 0.626 1.00 0.00 H new ATOM 86 N LYS A 8 -0.856 -2.007 1.021 1.00 0.00 N ATOM 87 CA LYS A 8 0.533 -2.447 1.298 1.00 0.00 C ATOM 88 C LYS A 8 1.469 -1.202 1.372 1.00 0.00 C ATOM 89 O LYS A 8 1.767 -0.576 0.352 1.00 0.00 O ATOM 90 CB LYS A 8 0.941 -3.480 0.213 1.00 0.00 C ATOM 91 CG LYS A 8 2.285 -4.200 0.479 1.00 0.00 C ATOM 92 CD LYS A 8 2.630 -5.327 -0.520 1.00 0.00 C ATOM 93 CE LYS A 8 2.908 -4.856 -1.963 1.00 0.00 C ATOM 94 NZ LYS A 8 3.299 -5.990 -2.824 1.00 0.00 N ATOM 0 H LYS A 8 -1.122 -2.088 0.040 1.00 0.00 H new ATOM 0 HA LYS A 8 0.618 -2.943 2.265 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.153 -4.229 0.129 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.001 -2.972 -0.749 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.086 -3.461 0.461 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.262 -4.620 1.484 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.506 -5.862 -0.153 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.806 -6.040 -0.539 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.018 -4.376 -2.370 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.701 -4.108 -1.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.480 -5.647 -3.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.161 -6.432 -2.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.531 -6.691 -2.845 1.00 0.00 H new ATOM 108 N LEU A 9 1.932 -0.873 2.592 1.00 0.00 N ATOM 109 CA LEU A 9 2.810 0.298 2.853 1.00 0.00 C ATOM 110 C LEU A 9 4.307 -0.031 2.589 1.00 0.00 C ATOM 111 O LEU A 9 5.074 -0.371 3.495 1.00 0.00 O ATOM 112 CB LEU A 9 2.554 0.820 4.301 1.00 0.00 C ATOM 113 CG LEU A 9 1.175 1.488 4.577 1.00 0.00 C ATOM 114 CD1 LEU A 9 0.934 1.633 6.092 1.00 0.00 C ATOM 115 CD2 LEU A 9 1.028 2.866 3.900 1.00 0.00 C ATOM 0 H LEU A 9 1.711 -1.409 3.431 1.00 0.00 H new ATOM 0 HA LEU A 9 2.560 1.096 2.154 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.668 -0.018 4.989 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.335 1.541 4.544 1.00 0.00 H new ATOM 0 HG LEU A 9 0.425 0.827 4.143 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.035 2.102 6.263 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.948 0.648 6.559 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.718 2.252 6.528 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.046 3.281 4.129 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.802 3.538 4.271 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.132 2.754 2.821 1.00 0.00 H new ATOM 127 N ILE A 10 4.691 0.074 1.306 1.00 0.00 N ATOM 128 CA ILE A 10 6.083 -0.177 0.838 1.00 0.00 C ATOM 129 C ILE A 10 6.391 0.830 -0.319 1.00 0.00 C ATOM 130 O ILE A 10 6.381 0.477 -1.500 1.00 0.00 O ATOM 131 CB ILE A 10 6.373 -1.707 0.592 1.00 0.00 C ATOM 132 CG1 ILE A 10 7.878 -2.092 0.694 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.708 -2.369 -0.643 1.00 0.00 C ATOM 134 CD1 ILE A 10 8.823 -1.532 -0.381 1.00 0.00 C ATOM 0 H ILE A 10 4.051 0.335 0.556 1.00 0.00 H new ATOM 0 HA ILE A 10 6.820 0.034 1.613 1.00 0.00 H new ATOM 0 HB ILE A 10 5.850 -2.145 1.442 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.244 -1.767 1.668 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.950 -3.179 0.673 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.993 -3.420 -0.690 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.624 -2.290 -0.559 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.039 -1.863 -1.550 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.838 -1.878 -0.189 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.502 -1.877 -1.364 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.800 -0.443 -0.354 1.00 0.00 H new HETATM 146 N DAB A 11 6.651 2.103 0.046 1.00 0.00 N HETATM 147 CA DAB A 11 6.985 3.188 -0.922 1.00 0.00 C HETATM 148 C DAB A 11 8.193 4.021 -0.366 1.00 0.00 C HETATM 149 O DAB A 11 8.096 5.244 -0.222 1.00 0.00 O HETATM 150 CB DAB A 11 5.732 4.071 -1.201 1.00 0.00 C HETATM 151 CG DAB A 11 4.558 3.438 -1.980 1.00 0.00 C HETATM 152 ND DAB A 11 3.459 3.021 -1.086 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.180 4.154 -2.709 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.918 2.574 -2.539 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.537 3.166 -0.079 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.348 4.418 -0.242 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.061 4.953 -1.751 1.00 0.00 H new HETATM 0 HA DAB A 11 7.285 2.758 -1.878 1.00 0.00 H new HETATM 0 H DAB A 11 7.188 2.005 0.908 1.00 0.00 H new ATOM 160 N THR A 12 9.356 3.379 -0.099 1.00 0.00 N ATOM 161 CA THR A 12 10.552 4.065 0.466 1.00 0.00 C ATOM 162 C THR A 12 11.307 4.895 -0.617 1.00 0.00 C ATOM 163 O THR A 12 11.913 4.331 -1.533 1.00 0.00 O ATOM 164 CB THR A 12 11.490 3.051 1.197 1.00 0.00 C ATOM 165 OG1 THR A 12 10.748 2.236 2.101 1.00 0.00 O ATOM 166 CG2 THR A 12 12.599 3.720 2.032 1.00 0.00 C ATOM 0 H THR A 12 9.495 2.382 -0.266 1.00 0.00 H new ATOM 0 HA THR A 12 10.204 4.777 1.214 1.00 0.00 H new ATOM 0 HB THR A 12 11.945 2.471 0.394 1.00 0.00 H new ATOM 0 HG1 THR A 12 11.353 1.607 2.547 1.00 0.00 H new ATOM 0 HG21 THR A 12 13.209 2.952 2.509 1.00 0.00 H new ATOM 0 HG22 THR A 12 13.226 4.330 1.382 1.00 0.00 H new ATOM 0 HG23 THR A 12 12.148 4.352 2.797 1.00 0.00 H new ATOM 174 N THR A 13 11.263 6.233 -0.480 1.00 0.00 N ATOM 175 CA THR A 13 11.939 7.180 -1.410 1.00 0.00 C ATOM 176 C THR A 13 13.194 7.778 -0.705 1.00 0.00 C ATOM 177 O THR A 13 13.088 8.419 0.347 1.00 0.00 O ATOM 178 CB THR A 13 10.943 8.242 -1.968 1.00 0.00 C ATOM 179 OG1 THR A 13 11.606 9.053 -2.933 1.00 0.00 O ATOM 180 CG2 THR A 13 10.256 9.185 -0.960 1.00 0.00 C ATOM 0 H THR A 13 10.760 6.696 0.276 1.00 0.00 H new ATOM 0 HA THR A 13 12.293 6.652 -2.295 1.00 0.00 H new ATOM 0 HB THR A 13 10.138 7.631 -2.376 1.00 0.00 H new ATOM 0 HG1 THR A 13 10.980 9.720 -3.285 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.593 9.867 -1.493 1.00 0.00 H new ATOM 0 HG22 THR A 13 9.676 8.597 -0.249 1.00 0.00 H new ATOM 0 HG23 THR A 13 11.013 9.759 -0.424 1.00 0.00 H new ATOM 188 N ALA A 14 14.382 7.574 -1.305 1.00 0.00 N ATOM 189 CA ALA A 14 15.664 8.078 -0.754 1.00 0.00 C ATOM 190 C ALA A 14 15.937 9.521 -1.243 1.00 0.00 C ATOM 191 O ALA A 14 16.583 9.802 -2.253 1.00 0.00 O ATOM 192 CB ALA A 14 16.781 7.090 -1.135 1.00 0.00 C ATOM 193 OXT ALA A 14 15.356 10.457 -0.423 1.00 0.00 O ATOM 0 H ALA A 14 14.485 7.059 -2.180 1.00 0.00 H new ATOM 0 HA ALA A 14 15.620 8.135 0.334 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.732 7.445 -0.738 1.00 0.00 H new ATOM 0 HB2 ALA A 14 16.557 6.109 -0.717 1.00 0.00 H new ATOM 0 HB3 ALA A 14 16.846 7.016 -2.220 1.00 0.00 H new TER 200 ALA A 14