USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=4 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 HD1 : 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 4:sc= 0.0803 USER MOD Single : A 8 LYS NZ :NH3+ -160:sc= 0.279 (180deg=0.175) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 36:sc= 0.21 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 7.801 8.282 -1.958 1.00 0.00 C HETATM 2 O ACE A 1 8.029 7.074 -2.045 1.00 0.00 O HETATM 3 CH3 ACE A 1 8.934 9.295 -2.072 1.00 0.00 C HETATM 0 H1 ACE A 1 8.744 9.960 -2.915 1.00 0.00 H new HETATM 0 H2 ACE A 1 8.993 9.880 -1.154 1.00 0.00 H new HETATM 0 H3 ACE A 1 9.877 8.771 -2.229 1.00 0.00 H new ATOM 7 N ILE A 2 6.580 8.805 -1.763 1.00 0.00 N ATOM 8 CA ILE A 2 5.345 7.978 -1.644 1.00 0.00 C ATOM 9 C ILE A 2 4.697 7.928 -3.059 1.00 0.00 C ATOM 10 O ILE A 2 4.259 8.959 -3.581 1.00 0.00 O ATOM 11 CB ILE A 2 4.375 8.450 -0.499 1.00 0.00 C ATOM 12 CG1 ILE A 2 5.040 8.612 0.905 1.00 0.00 C ATOM 13 CG2 ILE A 2 3.114 7.556 -0.372 1.00 0.00 C ATOM 14 CD1 ILE A 2 5.710 7.364 1.513 1.00 0.00 C ATOM 0 H ILE A 2 6.410 9.807 -1.682 1.00 0.00 H new ATOM 0 HA ILE A 2 5.596 6.967 -1.324 1.00 0.00 H new ATOM 0 HB ILE A 2 4.079 9.447 -0.825 1.00 0.00 H new ATOM 0 HG12 ILE A 2 5.791 9.399 0.835 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.278 8.960 1.602 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.482 7.930 0.434 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.557 7.577 -1.309 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.415 6.532 -0.152 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.131 7.615 2.487 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.968 6.574 1.631 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.505 7.019 0.852 1.00 0.00 H new ATOM 26 N TRP A 3 4.614 6.719 -3.651 1.00 0.00 N ATOM 27 CA TRP A 3 4.055 6.530 -5.027 1.00 0.00 C ATOM 28 C TRP A 3 2.723 5.709 -5.044 1.00 0.00 C ATOM 29 O TRP A 3 2.560 4.757 -5.815 1.00 0.00 O ATOM 30 CB TRP A 3 5.146 5.899 -5.950 1.00 0.00 C ATOM 31 CG TRP A 3 6.570 6.482 -5.883 1.00 0.00 C ATOM 32 CD1 TRP A 3 6.982 7.759 -6.305 1.00 0.00 C ATOM 33 CD2 TRP A 3 7.675 5.916 -5.278 1.00 0.00 C ATOM 34 NE1 TRP A 3 8.346 7.985 -6.031 1.00 0.00 N ATOM 35 CE2 TRP A 3 8.755 6.825 -5.391 1.00 0.00 C ATOM 36 CE3 TRP A 3 7.821 4.708 -4.551 1.00 0.00 C ATOM 37 CZ2 TRP A 3 10.010 6.506 -4.817 1.00 0.00 C ATOM 38 CZ3 TRP A 3 9.069 4.411 -4.003 1.00 0.00 C ATOM 39 CH2 TRP A 3 10.151 5.291 -4.146 1.00 0.00 C ATOM 0 H TRP A 3 4.923 5.854 -3.208 1.00 0.00 H new ATOM 0 HA TRP A 3 3.785 7.512 -5.415 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.208 4.836 -5.716 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.800 5.979 -6.980 1.00 0.00 H new ATOM 0 HD1 TRP A 3 6.332 8.479 -6.781 1.00 0.00 H new ATOM 0 HE1 TRP A 3 8.903 8.810 -6.252 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.987 4.034 -4.424 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 10.842 7.190 -4.897 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 9.204 3.488 -3.459 1.00 0.00 H new ATOM 0 HH2 TRP A 3 11.111 5.024 -3.729 1.00 0.00 H new ATOM 50 N GLY A 4 1.753 6.114 -4.205 1.00 0.00 N ATOM 51 CA GLY A 4 0.434 5.431 -4.104 1.00 0.00 C ATOM 52 C GLY A 4 0.487 4.213 -3.163 1.00 0.00 C ATOM 53 O GLY A 4 0.783 3.104 -3.617 1.00 0.00 O ATOM 0 H GLY A 4 1.851 6.915 -3.581 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.313 6.137 -3.742 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.115 5.110 -5.096 1.00 0.00 H new ATOM 57 N ASP A 5 0.206 4.433 -1.868 1.00 0.00 N ATOM 58 CA ASP A 5 0.237 3.353 -0.844 1.00 0.00 C ATOM 59 C ASP A 5 -1.039 3.445 0.043 1.00 0.00 C ATOM 60 O ASP A 5 -1.196 4.365 0.853 1.00 0.00 O ATOM 61 CB ASP A 5 1.541 3.439 -0.001 1.00 0.00 C ATOM 62 CG ASP A 5 2.817 2.919 -0.696 1.00 0.00 C ATOM 63 OD1 ASP A 5 3.082 1.715 -0.669 1.00 0.00 O ATOM 0 H ASP A 5 -0.047 5.348 -1.496 1.00 0.00 H new ATOM 0 HA ASP A 5 0.239 2.380 -1.335 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.701 4.479 0.283 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.395 2.876 0.921 1.00 0.00 H new ATOM 68 N SER A 6 -1.952 2.477 -0.145 1.00 0.00 N ATOM 69 CA SER A 6 -3.223 2.353 0.609 1.00 0.00 C ATOM 70 C SER A 6 -3.445 0.821 0.712 1.00 0.00 C ATOM 71 O SER A 6 -3.823 0.171 -0.271 1.00 0.00 O ATOM 72 CB SER A 6 -4.394 3.094 -0.076 1.00 0.00 C ATOM 73 OG SER A 6 -4.200 4.504 -0.022 1.00 0.00 O ATOM 0 H SER A 6 -1.829 1.740 -0.839 1.00 0.00 H new ATOM 0 HA SER A 6 -3.175 2.824 1.591 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.476 2.773 -1.114 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.332 2.832 0.413 1.00 0.00 H new ATOM 0 HG SER A 6 -3.329 4.699 0.383 1.00 0.00 H new ATOM 79 N GLY A 7 -3.196 0.246 1.905 1.00 0.00 N ATOM 80 CA GLY A 7 -3.277 -1.228 2.113 1.00 0.00 C ATOM 81 C GLY A 7 -1.832 -1.778 2.045 1.00 0.00 C ATOM 82 O GLY A 7 -1.264 -2.182 3.063 1.00 0.00 O ATOM 0 H GLY A 7 -2.938 0.770 2.741 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.731 -1.456 3.077 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.902 -1.691 1.349 1.00 0.00 H new ATOM 86 N LYS A 8 -1.254 -1.766 0.826 1.00 0.00 N ATOM 87 CA LYS A 8 0.151 -2.150 0.555 1.00 0.00 C ATOM 88 C LYS A 8 0.993 -0.910 0.985 1.00 0.00 C ATOM 89 O LYS A 8 0.924 0.139 0.334 1.00 0.00 O ATOM 90 CB LYS A 8 0.238 -2.517 -0.956 1.00 0.00 C ATOM 91 CG LYS A 8 1.625 -2.831 -1.571 1.00 0.00 C ATOM 92 CD LYS A 8 2.455 -1.585 -1.963 1.00 0.00 C ATOM 93 CE LYS A 8 3.587 -1.888 -2.959 1.00 0.00 C ATOM 94 NZ LYS A 8 4.370 -0.668 -3.246 1.00 0.00 N ATOM 0 H LYS A 8 -1.758 -1.484 -0.015 1.00 0.00 H new ATOM 0 HA LYS A 8 0.525 -3.018 1.098 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.400 -3.385 -1.122 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.194 -1.691 -1.521 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.198 -3.423 -0.857 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.483 -3.450 -2.457 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.791 -0.838 -2.397 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.883 -1.146 -1.062 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.241 -2.658 -2.551 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.168 -2.283 -3.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.889 -0.791 -4.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.727 0.146 -3.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.045 -0.499 -2.473 1.00 0.00 H new ATOM 108 N LEU A 9 1.751 -1.029 2.093 1.00 0.00 N ATOM 109 CA LEU A 9 2.561 0.095 2.640 1.00 0.00 C ATOM 110 C LEU A 9 4.083 -0.216 2.555 1.00 0.00 C ATOM 111 O LEU A 9 4.697 -0.686 3.519 1.00 0.00 O ATOM 112 CB LEU A 9 2.099 0.435 4.093 1.00 0.00 C ATOM 113 CG LEU A 9 0.608 0.808 4.347 1.00 0.00 C ATOM 114 CD1 LEU A 9 0.364 1.058 5.847 1.00 0.00 C ATOM 115 CD2 LEU A 9 0.114 2.016 3.529 1.00 0.00 C ATOM 0 H LEU A 9 1.824 -1.891 2.633 1.00 0.00 H new ATOM 0 HA LEU A 9 2.394 0.982 2.028 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.334 -0.424 4.722 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.710 1.266 4.446 1.00 0.00 H new ATOM 0 HG LEU A 9 0.028 -0.050 4.007 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.682 1.317 6.007 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.605 0.156 6.410 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.997 1.878 6.187 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.933 2.211 3.763 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.711 2.893 3.779 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.214 1.800 2.465 1.00 0.00 H new ATOM 127 N ILE A 10 4.681 0.044 1.378 1.00 0.00 N ATOM 128 CA ILE A 10 6.135 -0.165 1.128 1.00 0.00 C ATOM 129 C ILE A 10 6.521 0.781 -0.055 1.00 0.00 C ATOM 130 O ILE A 10 6.501 0.383 -1.224 1.00 0.00 O ATOM 131 CB ILE A 10 6.556 -1.680 1.018 1.00 0.00 C ATOM 132 CG1 ILE A 10 8.087 -1.940 1.118 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.905 -2.508 -0.117 1.00 0.00 C ATOM 134 CD1 ILE A 10 8.964 -1.544 -0.082 1.00 0.00 C ATOM 0 H ILE A 10 4.177 0.405 0.568 1.00 0.00 H new ATOM 0 HA ILE A 10 6.739 0.117 1.990 1.00 0.00 H new ATOM 0 HB ILE A 10 6.105 -2.074 1.929 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.460 -1.409 1.994 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.234 -3.004 1.303 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.279 -3.531 -0.082 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.823 -2.513 0.011 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.154 -2.064 -1.081 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.005 -1.785 0.133 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.640 -2.093 -0.966 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.869 -0.474 -0.264 1.00 0.00 H new HETATM 146 N DAB A 11 6.853 2.048 0.270 1.00 0.00 N HETATM 147 CA DAB A 11 7.256 3.081 -0.723 1.00 0.00 C HETATM 148 C DAB A 11 8.467 3.846 -0.084 1.00 0.00 C HETATM 149 O DAB A 11 8.237 4.789 0.683 1.00 0.00 O HETATM 150 CB DAB A 11 6.081 4.053 -1.033 1.00 0.00 C HETATM 151 CG DAB A 11 4.913 3.486 -1.881 1.00 0.00 C HETATM 152 ND DAB A 11 3.599 3.829 -1.293 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.973 3.881 -2.895 1.00 0.00 H new HETATM 0 HG2 DAB A 11 5.008 2.403 -1.955 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.673 4.407 -0.086 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.486 4.923 -1.550 1.00 0.00 H new HETATM 0 HA DAB A 11 7.532 2.626 -1.674 1.00 0.00 H new HETATM 0 H DAB A 11 7.356 1.966 1.154 1.00 0.00 H new ATOM 160 N THR A 12 9.746 3.463 -0.356 1.00 0.00 N ATOM 161 CA THR A 12 10.940 4.169 0.234 1.00 0.00 C ATOM 162 C THR A 12 10.969 5.707 -0.072 1.00 0.00 C ATOM 163 O THR A 12 10.837 6.123 -1.226 1.00 0.00 O ATOM 164 CB THR A 12 12.326 3.494 -0.074 1.00 0.00 C ATOM 165 OG1 THR A 12 13.313 4.056 0.786 1.00 0.00 O ATOM 166 CG2 THR A 12 12.880 3.614 -1.512 1.00 0.00 C ATOM 0 H THR A 12 9.984 2.683 -0.969 1.00 0.00 H new ATOM 0 HA THR A 12 10.792 4.055 1.308 1.00 0.00 H new ATOM 0 HB THR A 12 12.126 2.434 0.080 1.00 0.00 H new ATOM 0 HG1 THR A 12 14.181 3.640 0.603 1.00 0.00 H new ATOM 0 HG21 THR A 12 13.840 3.102 -1.576 1.00 0.00 H new ATOM 0 HG22 THR A 12 12.179 3.159 -2.211 1.00 0.00 H new ATOM 0 HG23 THR A 12 13.012 4.666 -1.764 1.00 0.00 H new ATOM 174 N THR A 13 11.150 6.537 0.975 1.00 0.00 N ATOM 175 CA THR A 13 11.187 8.020 0.834 1.00 0.00 C ATOM 176 C THR A 13 12.600 8.492 0.374 1.00 0.00 C ATOM 177 O THR A 13 13.514 8.657 1.190 1.00 0.00 O ATOM 178 CB THR A 13 10.706 8.743 2.128 1.00 0.00 C ATOM 179 OG1 THR A 13 11.486 8.356 3.258 1.00 0.00 O ATOM 180 CG2 THR A 13 9.219 8.530 2.463 1.00 0.00 C ATOM 0 H THR A 13 11.274 6.211 1.934 1.00 0.00 H new ATOM 0 HA THR A 13 10.479 8.303 0.055 1.00 0.00 H new ATOM 0 HB THR A 13 10.840 9.803 1.910 1.00 0.00 H new ATOM 0 HG1 THR A 13 12.416 8.216 2.981 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.971 9.068 3.378 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.604 8.904 1.644 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.027 7.466 2.604 1.00 0.00 H new ATOM 188 N ALA A 14 12.752 8.700 -0.948 1.00 0.00 N ATOM 189 CA ALA A 14 14.025 9.145 -1.566 1.00 0.00 C ATOM 190 C ALA A 14 14.018 10.668 -1.822 1.00 0.00 C ATOM 191 O ALA A 14 14.804 11.442 -1.277 1.00 0.00 O ATOM 192 CB ALA A 14 14.258 8.327 -2.851 1.00 0.00 C ATOM 193 OXT ALA A 14 13.052 11.065 -2.714 1.00 0.00 O ATOM 0 H ALA A 14 11.998 8.565 -1.622 1.00 0.00 H new ATOM 0 HA ALA A 14 14.856 8.963 -0.885 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.191 8.642 -3.319 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.316 7.267 -2.602 1.00 0.00 H new ATOM 0 HB3 ALA A 14 13.432 8.492 -3.542 1.00 0.00 H new TER 200 ALA A 14