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 33:sc= 0.261 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -11.555 -0.215 -2.643 1.00 0.00 C HETATM 2 O ACE A 1 -11.514 0.754 -3.404 1.00 0.00 O HETATM 3 CH3 ACE A 1 -12.487 -1.386 -2.937 1.00 0.00 C HETATM 0 H1 ACE A 1 -11.901 -2.298 -3.051 1.00 0.00 H new HETATM 0 H2 ACE A 1 -13.190 -1.507 -2.113 1.00 0.00 H new HETATM 0 H3 ACE A 1 -13.037 -1.191 -3.858 1.00 0.00 H new ATOM 7 N ILE A 2 -10.828 -0.330 -1.525 1.00 0.00 N ATOM 8 CA ILE A 2 -9.855 0.702 -1.066 1.00 0.00 C ATOM 9 C ILE A 2 -8.520 -0.074 -0.858 1.00 0.00 C ATOM 10 O ILE A 2 -8.383 -0.905 0.047 1.00 0.00 O ATOM 11 CB ILE A 2 -10.306 1.470 0.227 1.00 0.00 C ATOM 12 CG1 ILE A 2 -11.730 2.107 0.183 1.00 0.00 C ATOM 13 CG2 ILE A 2 -9.272 2.529 0.697 1.00 0.00 C ATOM 14 CD1 ILE A 2 -11.968 3.228 -0.847 1.00 0.00 C ATOM 0 H ILE A 2 -10.889 -1.137 -0.904 1.00 0.00 H new ATOM 0 HA ILE A 2 -9.761 1.499 -1.804 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.360 0.666 0.961 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -12.450 1.312 -0.011 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -11.953 2.505 1.173 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -9.642 3.025 1.594 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.324 2.039 0.918 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -9.124 3.267 -0.091 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -12.997 3.580 -0.770 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -11.286 4.055 -0.649 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -11.790 2.843 -1.851 1.00 0.00 H new ATOM 26 N TRP A 3 -7.541 0.250 -1.707 1.00 0.00 N ATOM 27 CA TRP A 3 -6.185 -0.359 -1.686 1.00 0.00 C ATOM 28 C TRP A 3 -5.356 -0.018 -0.409 1.00 0.00 C ATOM 29 O TRP A 3 -5.298 1.138 0.023 1.00 0.00 O ATOM 30 CB TRP A 3 -5.450 -0.026 -3.016 1.00 0.00 C ATOM 31 CG TRP A 3 -4.995 1.412 -3.353 1.00 0.00 C ATOM 32 CD1 TRP A 3 -5.419 2.636 -2.776 1.00 0.00 C ATOM 33 CD2 TRP A 3 -4.104 1.775 -4.351 1.00 0.00 C ATOM 34 NE1 TRP A 3 -4.798 3.746 -3.377 1.00 0.00 N ATOM 35 CE2 TRP A 3 -3.993 3.189 -4.357 1.00 0.00 C ATOM 36 CE3 TRP A 3 -3.382 0.998 -5.295 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -3.162 3.834 -5.303 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -2.569 1.657 -6.218 1.00 0.00 C ATOM 39 CH2 TRP A 3 -2.459 3.052 -6.220 1.00 0.00 C ATOM 0 H TRP A 3 -7.657 0.949 -2.441 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.303 -1.441 -1.621 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.561 -0.655 -3.052 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.102 -0.349 -3.827 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -6.134 2.708 -1.970 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.914 4.732 -3.145 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -3.460 -0.079 -5.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -3.074 4.910 -5.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -2.015 1.080 -6.944 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.818 3.532 -6.945 1.00 0.00 H new ATOM 50 N GLY A 4 -4.721 -1.046 0.184 1.00 0.00 N ATOM 51 CA GLY A 4 -3.910 -0.880 1.410 1.00 0.00 C ATOM 52 C GLY A 4 -2.433 -0.545 1.134 1.00 0.00 C ATOM 53 O GLY A 4 -2.121 0.574 0.715 1.00 0.00 O ATOM 0 H GLY A 4 -4.753 -2.004 -0.165 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.346 -0.088 2.019 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.962 -1.797 1.996 1.00 0.00 H new HETATM 57 N BCX A 5 -1.544 -1.518 1.391 1.00 0.00 N HETATM 58 CC BCX A 5 0.575 -2.614 0.655 1.00 0.00 C HETATM 59 CA BCX A 5 -0.085 -1.340 1.192 1.00 0.00 C HETATM 60 C BCX A 5 2.012 -2.363 0.124 1.00 0.00 C HETATM 61 O BCX A 5 2.270 -1.428 -0.636 1.00 0.00 O HETATM 62 CB BCX A 5 0.593 -0.814 2.486 1.00 0.00 C HETATM 63 SG BCX A 5 0.265 0.948 2.687 1.00 0.00 S HETATM 0 HC2 BCX A 5 -0.038 -3.026 -0.147 1.00 0.00 H new HETATM 0 HC1 BCX A 5 0.610 -3.362 1.447 1.00 0.00 H new HETATM 0 HBA BCX A 5 0.218 -1.362 3.350 1.00 0.00 H new HETATM 0 HB BCX A 5 1.668 -0.988 2.439 1.00 0.00 H new HETATM 0 HA BCX A 5 0.059 -0.579 0.425 1.00 0.00 H new ATOM 70 N SER A 6 2.882 -3.324 0.421 1.00 0.00 N ATOM 71 CA SER A 6 4.068 -3.617 -0.437 1.00 0.00 C ATOM 72 C SER A 6 3.609 -4.367 -1.725 1.00 0.00 C ATOM 73 O SER A 6 3.591 -5.600 -1.792 1.00 0.00 O ATOM 74 CB SER A 6 5.131 -4.346 0.415 1.00 0.00 C ATOM 75 OG SER A 6 6.310 -4.580 -0.348 1.00 0.00 O ATOM 0 H SER A 6 2.804 -3.922 1.244 1.00 0.00 H new ATOM 0 HA SER A 6 4.550 -2.708 -0.798 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.373 -3.748 1.294 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.730 -5.294 0.774 1.00 0.00 H new ATOM 0 HG SER A 6 6.973 -5.041 0.207 1.00 0.00 H new ATOM 81 N GLY A 7 3.232 -3.563 -2.731 1.00 0.00 N ATOM 82 CA GLY A 7 2.693 -4.064 -4.018 1.00 0.00 C ATOM 83 C GLY A 7 1.596 -3.112 -4.550 1.00 0.00 C ATOM 84 O GLY A 7 1.659 -2.696 -5.710 1.00 0.00 O ATOM 0 H GLY A 7 3.290 -2.546 -2.681 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.497 -4.147 -4.749 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.281 -5.064 -3.883 1.00 0.00 H new ATOM 88 N LYS A 8 0.589 -2.787 -3.708 1.00 0.00 N ATOM 89 CA LYS A 8 -0.515 -1.862 -4.059 1.00 0.00 C ATOM 90 C LYS A 8 -0.017 -0.383 -3.986 1.00 0.00 C ATOM 91 O LYS A 8 0.083 0.257 -5.037 1.00 0.00 O ATOM 92 CB LYS A 8 -1.760 -2.146 -3.164 1.00 0.00 C ATOM 93 CG LYS A 8 -2.459 -3.505 -3.394 1.00 0.00 C ATOM 94 CD LYS A 8 -3.645 -3.726 -2.433 1.00 0.00 C ATOM 95 CE LYS A 8 -4.350 -5.074 -2.655 1.00 0.00 C ATOM 96 NZ LYS A 8 -5.481 -5.236 -1.723 1.00 0.00 N ATOM 0 H LYS A 8 0.518 -3.160 -2.761 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.833 -2.031 -5.088 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.453 -2.089 -2.120 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.489 -1.352 -3.326 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.814 -3.558 -4.423 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.735 -4.309 -3.264 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.288 -3.673 -1.405 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.366 -2.919 -2.562 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.708 -5.137 -3.682 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.639 -5.888 -2.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.941 -6.153 -1.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.132 -5.199 -0.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.168 -4.471 -1.875 1.00 0.00 H new ATOM 109 N LEU A 9 0.321 0.155 -2.789 1.00 0.00 N ATOM 110 CA LEU A 9 0.790 1.553 -2.619 1.00 0.00 C ATOM 111 C LEU A 9 1.531 1.583 -1.256 1.00 0.00 C ATOM 112 O LEU A 9 0.881 1.537 -0.207 1.00 0.00 O ATOM 113 CB LEU A 9 -0.465 2.470 -2.659 1.00 0.00 C ATOM 114 CG LEU A 9 -0.312 4.016 -2.712 1.00 0.00 C ATOM 115 CD1 LEU A 9 0.217 4.645 -1.409 1.00 0.00 C ATOM 116 CD2 LEU A 9 0.504 4.500 -3.925 1.00 0.00 C ATOM 0 H LEU A 9 0.276 -0.367 -1.914 1.00 0.00 H new ATOM 0 HA LEU A 9 1.470 1.903 -3.396 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.051 2.175 -3.529 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.062 2.236 -1.778 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.334 4.375 -2.834 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.294 5.725 -1.532 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.469 4.420 -0.592 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.201 4.235 -1.180 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.575 5.588 -3.905 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.505 4.070 -3.885 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.010 4.185 -4.844 1.00 0.00 H new ATOM 128 N ILE A 10 2.875 1.691 -1.254 1.00 0.00 N ATOM 129 CA ILE A 10 3.701 1.688 -0.004 1.00 0.00 C ATOM 130 C ILE A 10 3.260 2.700 1.113 1.00 0.00 C ATOM 131 O ILE A 10 2.875 3.840 0.839 1.00 0.00 O ATOM 132 CB ILE A 10 5.247 1.718 -0.315 1.00 0.00 C ATOM 133 CG1 ILE A 10 5.780 2.791 -1.313 1.00 0.00 C ATOM 134 CG2 ILE A 10 5.742 0.325 -0.781 1.00 0.00 C ATOM 135 CD1 ILE A 10 5.607 4.255 -0.888 1.00 0.00 C ATOM 0 H ILE A 10 3.427 1.783 -2.107 1.00 0.00 H new ATOM 0 HA ILE A 10 3.487 0.725 0.459 1.00 0.00 H new ATOM 0 HB ILE A 10 5.660 2.016 0.649 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.841 2.606 -1.481 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.276 2.650 -2.269 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.811 0.370 -0.990 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.556 -0.408 0.004 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.208 0.033 -1.685 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.014 4.908 -1.660 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.547 4.471 -0.751 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.136 4.427 0.049 1.00 0.00 H new ATOM 147 N CYS A 11 3.299 2.234 2.379 1.00 0.00 N ATOM 148 CA CYS A 11 2.907 3.030 3.567 1.00 0.00 C ATOM 149 C CYS A 11 4.084 3.948 4.007 1.00 0.00 C ATOM 150 O CYS A 11 4.977 3.551 4.765 1.00 0.00 O ATOM 151 CB CYS A 11 2.462 2.065 4.695 1.00 0.00 C ATOM 152 SG CYS A 11 0.734 1.546 4.537 1.00 0.00 S ATOM 0 H CYS A 11 3.605 1.289 2.610 1.00 0.00 H new ATOM 0 HA CYS A 11 2.067 3.682 3.327 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.103 1.184 4.686 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.603 2.552 5.660 1.00 0.00 H new ATOM 157 N THR A 12 4.045 5.195 3.511 1.00 0.00 N ATOM 158 CA THR A 12 5.073 6.235 3.801 1.00 0.00 C ATOM 159 C THR A 12 5.019 6.703 5.287 1.00 0.00 C ATOM 160 O THR A 12 4.030 7.298 5.725 1.00 0.00 O ATOM 161 CB THR A 12 4.951 7.459 2.840 1.00 0.00 C ATOM 162 OG1 THR A 12 3.666 8.070 2.942 1.00 0.00 O ATOM 163 CG2 THR A 12 5.221 7.153 1.357 1.00 0.00 C ATOM 0 H THR A 12 3.301 5.522 2.894 1.00 0.00 H new ATOM 0 HA THR A 12 6.042 5.768 3.628 1.00 0.00 H new ATOM 0 HB THR A 12 5.738 8.134 3.177 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.334 7.981 3.860 1.00 0.00 H new ATOM 0 HG21 THR A 12 5.112 8.066 0.771 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.234 6.768 1.244 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.508 6.408 1.004 1.00 0.00 H new ATOM 171 N THR A 13 6.089 6.404 6.045 1.00 0.00 N ATOM 172 CA THR A 13 6.202 6.778 7.478 1.00 0.00 C ATOM 173 C THR A 13 7.697 7.142 7.705 1.00 0.00 C ATOM 174 O THR A 13 8.607 6.314 7.591 1.00 0.00 O ATOM 175 CB THR A 13 5.746 5.656 8.452 1.00 0.00 C ATOM 176 OG1 THR A 13 4.518 5.065 8.032 1.00 0.00 O ATOM 177 CG2 THR A 13 5.552 6.116 9.907 1.00 0.00 C ATOM 0 H THR A 13 6.900 5.898 5.689 1.00 0.00 H new ATOM 0 HA THR A 13 5.535 7.612 7.695 1.00 0.00 H new ATOM 0 HB THR A 13 6.566 4.939 8.423 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.260 4.363 8.665 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.234 5.270 10.517 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.493 6.508 10.293 1.00 0.00 H new ATOM 0 HG23 THR A 13 4.792 6.896 9.944 1.00 0.00 H new ATOM 185 N ALA A 14 7.897 8.412 8.047 1.00 0.00 N ATOM 186 CA ALA A 14 9.232 8.997 8.318 1.00 0.00 C ATOM 187 C ALA A 14 9.582 8.887 9.819 1.00 0.00 C ATOM 188 O ALA A 14 8.985 9.487 10.715 1.00 0.00 O ATOM 189 CB ALA A 14 9.240 10.459 7.837 1.00 0.00 C ATOM 190 OXT ALA A 14 10.634 8.036 10.045 1.00 0.00 O ATOM 0 H ALA A 14 7.135 9.082 8.148 1.00 0.00 H new ATOM 0 HA ALA A 14 9.997 8.443 7.773 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.217 10.901 8.031 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.033 10.491 6.767 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.475 11.022 8.372 1.00 0.00 H new TER 197 ALA A 14