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 30:sc= 0.393 USER MOD Single : A 13 THR OG1 : rot 44:sc= 0.0527 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.162 -4.739 -4.997 1.00 0.00 C HETATM 2 O ACE A 1 -8.180 -3.509 -5.072 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.831 -5.586 -6.222 1.00 0.00 C HETATM 0 H1 ACE A 1 -6.946 -6.189 -6.019 1.00 0.00 H new HETATM 0 H2 ACE A 1 -8.672 -6.241 -6.450 1.00 0.00 H new HETATM 0 H3 ACE A 1 -7.638 -4.934 -7.074 1.00 0.00 H new ATOM 7 N ILE A 2 -8.427 -5.430 -3.879 1.00 0.00 N ATOM 8 CA ILE A 2 -8.765 -4.784 -2.577 1.00 0.00 C ATOM 9 C ILE A 2 -7.570 -5.129 -1.639 1.00 0.00 C ATOM 10 O ILE A 2 -7.500 -6.207 -1.039 1.00 0.00 O ATOM 11 CB ILE A 2 -10.153 -5.244 -2.015 1.00 0.00 C ATOM 12 CG1 ILE A 2 -11.363 -5.124 -2.995 1.00 0.00 C ATOM 13 CG2 ILE A 2 -10.508 -4.576 -0.660 1.00 0.00 C ATOM 14 CD1 ILE A 2 -11.703 -3.716 -3.516 1.00 0.00 C ATOM 0 H ILE A 2 -8.416 -6.449 -3.839 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.887 -3.706 -2.678 1.00 0.00 H new ATOM 0 HB ILE A 2 -9.996 -6.312 -1.864 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -11.168 -5.765 -3.854 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -12.245 -5.522 -2.494 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -11.480 -4.934 -0.322 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -9.750 -4.830 0.081 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -10.544 -3.494 -0.786 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -12.561 -3.773 -4.186 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -11.942 -3.065 -2.675 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -10.847 -3.312 -4.057 1.00 0.00 H new ATOM 26 N TRP A 3 -6.631 -4.180 -1.558 1.00 0.00 N ATOM 27 CA TRP A 3 -5.397 -4.293 -0.741 1.00 0.00 C ATOM 28 C TRP A 3 -5.000 -2.903 -0.160 1.00 0.00 C ATOM 29 O TRP A 3 -5.291 -1.849 -0.736 1.00 0.00 O ATOM 30 CB TRP A 3 -4.209 -4.883 -1.564 1.00 0.00 C ATOM 31 CG TRP A 3 -4.384 -6.313 -2.091 1.00 0.00 C ATOM 32 CD1 TRP A 3 -4.802 -6.666 -3.393 1.00 0.00 C ATOM 33 CD2 TRP A 3 -4.243 -7.507 -1.409 1.00 0.00 C ATOM 34 NE1 TRP A 3 -4.923 -8.061 -3.542 1.00 0.00 N ATOM 35 CE2 TRP A 3 -4.575 -8.562 -2.297 1.00 0.00 C ATOM 36 CE3 TRP A 3 -3.883 -7.786 -0.066 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -4.545 -9.904 -1.848 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -3.856 -9.117 0.353 1.00 0.00 C ATOM 39 CH2 TRP A 3 -4.182 -10.160 -0.524 1.00 0.00 C ATOM 0 H TRP A 3 -6.699 -3.296 -2.062 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.611 -4.979 0.078 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.024 -4.227 -2.414 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -3.316 -4.856 -0.940 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.004 -5.953 -4.179 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.202 -8.582 -4.373 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.635 -6.987 0.617 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -4.798 -10.714 -2.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -3.579 -9.347 1.371 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -4.152 -11.180 -0.170 1.00 0.00 H new ATOM 50 N GLY A 4 -4.303 -2.920 0.991 1.00 0.00 N ATOM 51 CA GLY A 4 -3.830 -1.684 1.658 1.00 0.00 C ATOM 52 C GLY A 4 -2.443 -1.244 1.147 1.00 0.00 C ATOM 53 O GLY A 4 -2.358 -0.421 0.230 1.00 0.00 O ATOM 0 H GLY A 4 -4.052 -3.777 1.483 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.549 -0.883 1.488 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.784 -1.848 2.735 1.00 0.00 H new HETATM 57 N BCX A 5 -1.379 -1.805 1.746 1.00 0.00 N HETATM 58 CC BCX A 5 0.724 -2.732 0.809 1.00 0.00 C HETATM 59 CA BCX A 5 0.020 -1.493 1.372 1.00 0.00 C HETATM 60 C BCX A 5 2.091 -2.404 0.158 1.00 0.00 C HETATM 61 O BCX A 5 2.226 -1.477 -0.643 1.00 0.00 O HETATM 62 CB BCX A 5 0.755 -0.883 2.591 1.00 0.00 C HETATM 63 SG BCX A 5 0.309 0.855 2.767 1.00 0.00 S HETATM 0 HC2 BCX A 5 0.079 -3.205 0.069 1.00 0.00 H new HETATM 0 HC1 BCX A 5 0.873 -3.455 1.611 1.00 0.00 H new HETATM 0 HBA BCX A 5 0.491 -1.429 3.497 1.00 0.00 H new HETATM 0 HB BCX A 5 1.833 -0.980 2.463 1.00 0.00 H new HETATM 0 HA BCX A 5 0.032 -0.751 0.574 1.00 0.00 H new ATOM 70 N SER A 6 3.042 -3.299 0.409 1.00 0.00 N ATOM 71 CA SER A 6 4.173 -3.545 -0.534 1.00 0.00 C ATOM 72 C SER A 6 3.661 -4.358 -1.763 1.00 0.00 C ATOM 73 O SER A 6 3.712 -5.591 -1.805 1.00 0.00 O ATOM 74 CB SER A 6 5.341 -4.186 0.249 1.00 0.00 C ATOM 75 OG SER A 6 6.470 -4.374 -0.598 1.00 0.00 O ATOM 0 H SER A 6 3.068 -3.874 1.251 1.00 0.00 H new ATOM 0 HA SER A 6 4.569 -2.620 -0.954 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.614 -3.550 1.091 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.026 -5.144 0.662 1.00 0.00 H new ATOM 0 HG SER A 6 7.200 -4.779 -0.085 1.00 0.00 H new ATOM 81 N GLY A 7 3.155 -3.601 -2.749 1.00 0.00 N ATOM 82 CA GLY A 7 2.547 -4.157 -3.979 1.00 0.00 C ATOM 83 C GLY A 7 1.496 -3.171 -4.538 1.00 0.00 C ATOM 84 O GLY A 7 1.574 -2.793 -5.709 1.00 0.00 O ATOM 0 H GLY A 7 3.154 -2.581 -2.720 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.319 -4.341 -4.726 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.079 -5.117 -3.762 1.00 0.00 H new ATOM 88 N LYS A 8 0.509 -2.775 -3.702 1.00 0.00 N ATOM 89 CA LYS A 8 -0.546 -1.802 -4.076 1.00 0.00 C ATOM 90 C LYS A 8 0.031 -0.351 -4.041 1.00 0.00 C ATOM 91 O LYS A 8 0.189 0.267 -5.098 1.00 0.00 O ATOM 92 CB LYS A 8 -1.771 -2.024 -3.137 1.00 0.00 C ATOM 93 CG LYS A 8 -3.058 -1.240 -3.502 1.00 0.00 C ATOM 94 CD LYS A 8 -3.719 -1.549 -4.864 1.00 0.00 C ATOM 95 CE LYS A 8 -4.307 -2.968 -4.989 1.00 0.00 C ATOM 96 NZ LYS A 8 -4.920 -3.178 -6.312 1.00 0.00 N ATOM 0 H LYS A 8 0.421 -3.121 -2.747 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.890 -1.954 -5.099 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.008 -3.088 -3.127 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.480 -1.753 -2.122 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.796 -1.422 -2.721 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.823 -0.176 -3.476 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.514 -0.824 -5.039 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.979 -1.407 -5.652 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.520 -3.705 -4.829 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.054 -3.125 -4.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.307 -4.142 -6.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.686 -2.489 -6.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.200 -3.052 -7.052 1.00 0.00 H new ATOM 109 N LEU A 9 0.353 0.169 -2.837 1.00 0.00 N ATOM 110 CA LEU A 9 0.899 1.531 -2.641 1.00 0.00 C ATOM 111 C LEU A 9 1.582 1.524 -1.247 1.00 0.00 C ATOM 112 O LEU A 9 0.898 1.421 -0.223 1.00 0.00 O ATOM 113 CB LEU A 9 -0.276 2.540 -2.723 1.00 0.00 C ATOM 114 CG LEU A 9 0.060 4.048 -2.557 1.00 0.00 C ATOM 115 CD1 LEU A 9 0.965 4.593 -3.680 1.00 0.00 C ATOM 116 CD2 LEU A 9 -1.235 4.879 -2.475 1.00 0.00 C ATOM 0 H LEU A 9 0.241 -0.349 -1.965 1.00 0.00 H new ATOM 0 HA LEU A 9 1.628 1.822 -3.398 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.765 2.409 -3.688 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.004 2.271 -1.957 1.00 0.00 H new ATOM 0 HG LEU A 9 0.619 4.141 -1.626 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.163 5.651 -3.507 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.907 4.044 -3.687 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.466 4.470 -4.641 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.984 5.933 -2.359 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -1.814 4.742 -3.389 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.825 4.550 -1.619 1.00 0.00 H new ATOM 128 N ILE A 10 2.921 1.656 -1.204 1.00 0.00 N ATOM 129 CA ILE A 10 3.718 1.649 0.065 1.00 0.00 C ATOM 130 C ILE A 10 3.233 2.669 1.156 1.00 0.00 C ATOM 131 O ILE A 10 2.791 3.781 0.847 1.00 0.00 O ATOM 132 CB ILE A 10 5.269 1.703 -0.226 1.00 0.00 C ATOM 133 CG1 ILE A 10 5.801 2.781 -1.220 1.00 0.00 C ATOM 134 CG2 ILE A 10 5.790 0.316 -0.678 1.00 0.00 C ATOM 135 CD1 ILE A 10 5.597 4.242 -0.803 1.00 0.00 C ATOM 0 H ILE A 10 3.493 1.771 -2.041 1.00 0.00 H new ATOM 0 HA ILE A 10 3.520 0.686 0.536 1.00 0.00 H new ATOM 0 HB ILE A 10 5.665 2.013 0.741 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.867 2.613 -1.370 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.315 2.628 -2.184 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.861 0.375 -0.873 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.605 -0.416 0.108 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.272 0.011 -1.587 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.006 4.900 -1.570 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.532 4.441 -0.684 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.108 4.425 0.142 1.00 0.00 H new ATOM 147 N CYS A 11 3.290 2.247 2.436 1.00 0.00 N ATOM 148 CA CYS A 11 2.855 3.063 3.594 1.00 0.00 C ATOM 149 C CYS A 11 3.985 4.051 4.007 1.00 0.00 C ATOM 150 O CYS A 11 4.899 3.716 4.768 1.00 0.00 O ATOM 151 CB CYS A 11 2.451 2.118 4.753 1.00 0.00 C ATOM 152 SG CYS A 11 0.753 1.507 4.608 1.00 0.00 S ATOM 0 H CYS A 11 3.641 1.326 2.699 1.00 0.00 H new ATOM 0 HA CYS A 11 1.986 3.665 3.328 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.135 1.270 4.779 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.562 2.646 5.700 1.00 0.00 H new ATOM 157 N THR A 12 3.880 5.282 3.482 1.00 0.00 N ATOM 158 CA THR A 12 4.854 6.382 3.744 1.00 0.00 C ATOM 159 C THR A 12 4.745 6.894 5.213 1.00 0.00 C ATOM 160 O THR A 12 3.788 7.589 5.575 1.00 0.00 O ATOM 161 CB THR A 12 4.685 7.559 2.733 1.00 0.00 C ATOM 162 OG1 THR A 12 3.369 8.101 2.806 1.00 0.00 O ATOM 163 CG2 THR A 12 4.986 7.213 1.265 1.00 0.00 C ATOM 0 H THR A 12 3.119 5.555 2.860 1.00 0.00 H new ATOM 0 HA THR A 12 5.852 5.967 3.601 1.00 0.00 H new ATOM 0 HB THR A 12 5.436 8.285 3.043 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.021 7.994 3.716 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.839 8.098 0.645 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.018 6.874 1.175 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.314 6.421 0.933 1.00 0.00 H new ATOM 171 N THR A 13 5.732 6.529 6.047 1.00 0.00 N ATOM 172 CA THR A 13 5.783 6.905 7.481 1.00 0.00 C ATOM 173 C THR A 13 7.271 7.203 7.823 1.00 0.00 C ATOM 174 O THR A 13 8.084 6.289 7.996 1.00 0.00 O ATOM 175 CB THR A 13 5.178 5.796 8.397 1.00 0.00 C ATOM 176 OG1 THR A 13 5.660 4.501 8.048 1.00 0.00 O ATOM 177 CG2 THR A 13 3.641 5.740 8.404 1.00 0.00 C ATOM 0 H THR A 13 6.525 5.961 5.749 1.00 0.00 H new ATOM 0 HA THR A 13 5.172 7.789 7.664 1.00 0.00 H new ATOM 0 HB THR A 13 5.508 6.079 9.396 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.626 4.544 7.888 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.309 4.941 9.067 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.244 6.692 8.756 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.279 5.547 7.394 1.00 0.00 H new ATOM 185 N ALA A 14 7.608 8.501 7.913 1.00 0.00 N ATOM 186 CA ALA A 14 8.983 8.964 8.229 1.00 0.00 C ATOM 187 C ALA A 14 9.167 9.140 9.753 1.00 0.00 C ATOM 188 O ALA A 14 8.590 9.996 10.425 1.00 0.00 O ATOM 189 CB ALA A 14 9.249 10.276 7.467 1.00 0.00 C ATOM 190 OXT ALA A 14 10.044 8.227 10.276 1.00 0.00 O ATOM 0 H ALA A 14 6.943 9.261 7.771 1.00 0.00 H new ATOM 0 HA ALA A 14 9.709 8.216 7.910 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.256 10.628 7.690 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.155 10.100 6.395 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.525 11.030 7.776 1.00 0.00 H new TER 197 ALA A 14