USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 127 hydrogens (0 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 Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -3.39! USER MOD Single : A 8 LYS NZ :NH3+ -120:sc= -0.0189 (180deg=-0.388) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 2 -1.897 3.553 1.631 1.00 0.00 N ATOM 14 CA LEU A 2 -3.086 3.828 0.769 1.00 0.00 C ATOM 15 C LEU A 2 -2.767 4.341 -0.625 1.00 0.00 C ATOM 16 O LEU A 2 -3.674 4.625 -1.379 1.00 0.00 O ATOM 17 CB LEU A 2 -3.998 4.834 1.487 1.00 0.00 C ATOM 18 CG LEU A 2 -3.333 5.638 2.637 1.00 0.00 C ATOM 19 CD1 LEU A 2 -3.374 4.841 3.940 1.00 0.00 C ATOM 20 CD2 LEU A 2 -1.885 6.028 2.299 1.00 0.00 C ATOM 0 HA LEU A 2 -3.576 2.866 0.618 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -4.383 5.539 0.750 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -4.855 4.296 1.892 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.903 6.558 2.763 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -2.904 5.419 4.735 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.410 4.633 4.207 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -2.837 3.901 3.809 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -1.456 6.589 3.129 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -1.296 5.127 2.127 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -1.875 6.645 1.400 1.00 0.00 H new ATOM 32 N TRP A 3 -1.527 4.405 -0.978 1.00 0.00 N ATOM 33 CA TRP A 3 -1.117 4.866 -2.343 1.00 0.00 C ATOM 34 C TRP A 3 0.395 5.143 -2.338 1.00 0.00 C ATOM 35 O TRP A 3 1.062 5.078 -3.352 1.00 0.00 O ATOM 36 CB TRP A 3 -1.914 6.140 -2.620 1.00 0.00 C ATOM 37 CG TRP A 3 -1.435 7.217 -1.701 1.00 0.00 C ATOM 38 CD1 TRP A 3 -0.248 7.861 -1.801 1.00 0.00 C ATOM 39 CD2 TRP A 3 -2.100 7.764 -0.533 1.00 0.00 C ATOM 40 NE1 TRP A 3 -0.125 8.729 -0.738 1.00 0.00 N ATOM 41 CE2 TRP A 3 -1.242 8.708 0.068 1.00 0.00 C ATOM 42 CE3 TRP A 3 -3.347 7.523 0.064 1.00 0.00 C ATOM 43 CZ2 TRP A 3 -1.601 9.380 1.227 1.00 0.00 C ATOM 44 CZ3 TRP A 3 -3.719 8.210 1.229 1.00 0.00 C ATOM 45 CH2 TRP A 3 -2.845 9.132 1.814 1.00 0.00 C ATOM 0 H TRP A 3 -0.749 4.152 -0.369 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.315 4.122 -3.115 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.787 6.446 -3.658 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -2.978 5.960 -2.468 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.482 7.718 -2.584 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.693 9.315 -0.569 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.024 6.805 -0.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.922 10.092 1.674 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.685 8.026 1.676 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -3.131 9.651 2.717 1.00 0.00 H new ATOM 56 N LYS A 4 0.922 5.409 -1.168 1.00 0.00 N ATOM 57 CA LYS A 4 2.394 5.631 -0.986 1.00 0.00 C ATOM 58 C LYS A 4 2.952 4.422 -0.206 1.00 0.00 C ATOM 59 O LYS A 4 4.081 4.419 0.248 1.00 0.00 O ATOM 60 CB LYS A 4 2.531 6.917 -0.143 1.00 0.00 C ATOM 61 CG LYS A 4 1.495 6.924 0.996 1.00 0.00 C ATOM 62 CD LYS A 4 2.161 7.176 2.344 1.00 0.00 C ATOM 63 CE LYS A 4 1.138 6.872 3.446 1.00 0.00 C ATOM 64 NZ LYS A 4 1.657 7.552 4.667 1.00 0.00 N ATOM 0 H LYS A 4 0.379 5.484 -0.308 1.00 0.00 H new ATOM 0 HA LYS A 4 2.932 5.731 -1.929 1.00 0.00 H new ATOM 0 HB2 LYS A 4 3.537 6.983 0.271 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.390 7.792 -0.777 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.748 7.694 0.807 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.970 5.969 1.020 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.042 6.544 2.457 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.500 8.210 2.414 1.00 0.00 H new ATOM 0 HE2 LYS A 4 0.150 7.246 3.178 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.040 5.798 3.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.006 7.386 5.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.595 7.172 4.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.732 8.574 4.490 1.00 0.00 H new ATOM 78 N THR A 5 2.117 3.418 -0.012 1.00 0.00 N ATOM 79 CA THR A 5 2.495 2.200 0.780 1.00 0.00 C ATOM 80 C THR A 5 1.441 1.106 0.549 1.00 0.00 C ATOM 81 O THR A 5 1.758 -0.060 0.474 1.00 0.00 O ATOM 82 CB THR A 5 2.473 2.698 2.235 1.00 0.00 C ATOM 83 OG1 THR A 5 2.135 1.638 3.111 1.00 0.00 O ATOM 84 CG2 THR A 5 1.449 3.833 2.385 1.00 0.00 C ATOM 0 H THR A 5 1.166 3.396 -0.381 1.00 0.00 H new ATOM 0 HA THR A 5 3.460 1.771 0.508 1.00 0.00 H new ATOM 0 HB THR A 5 3.465 3.069 2.491 1.00 0.00 H new ATOM 0 HG1 THR A 5 2.126 1.967 4.034 1.00 0.00 H new ATOM 0 HG21 THR A 5 1.439 4.180 3.418 1.00 0.00 H new ATOM 0 HG22 THR A 5 1.722 4.658 1.727 1.00 0.00 H new ATOM 0 HG23 THR A 5 0.458 3.467 2.116 1.00 0.00 H new ATOM 92 N LEU A 6 0.195 1.495 0.414 1.00 0.00 N ATOM 93 CA LEU A 6 -0.910 0.519 0.149 1.00 0.00 C ATOM 94 C LEU A 6 -0.632 -0.262 -1.128 1.00 0.00 C ATOM 95 O LEU A 6 -1.146 -1.324 -1.318 1.00 0.00 O ATOM 96 CB LEU A 6 -2.131 1.404 -0.036 1.00 0.00 C ATOM 97 CG LEU A 6 -3.122 0.834 -1.058 1.00 0.00 C ATOM 98 CD1 LEU A 6 -4.524 0.902 -0.473 1.00 0.00 C ATOM 99 CD2 LEU A 6 -3.076 1.674 -2.339 1.00 0.00 C ATOM 0 H LEU A 6 -0.108 2.467 0.478 1.00 0.00 H new ATOM 0 HA LEU A 6 -1.029 -0.215 0.946 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.634 1.528 0.923 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.812 2.395 -0.359 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.859 -0.198 -1.288 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.238 0.499 -1.191 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.564 0.316 0.446 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.777 1.939 -0.253 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.780 1.269 -3.065 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -3.346 2.705 -2.108 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.069 1.647 -2.756 1.00 0.00 H new ATOM 111 N LEU A 7 0.189 0.271 -1.983 1.00 0.00 N ATOM 112 CA LEU A 7 0.543 -0.435 -3.258 1.00 0.00 C ATOM 113 C LEU A 7 1.496 -1.543 -2.867 1.00 0.00 C ATOM 114 O LEU A 7 1.441 -2.655 -3.360 1.00 0.00 O ATOM 115 CB LEU A 7 1.244 0.571 -4.204 1.00 0.00 C ATOM 116 CG LEU A 7 0.807 2.026 -3.949 1.00 0.00 C ATOM 117 CD1 LEU A 7 -0.692 2.085 -3.619 1.00 0.00 C ATOM 118 CD2 LEU A 7 1.615 2.600 -2.777 1.00 0.00 C ATOM 0 H LEU A 7 0.640 1.177 -1.858 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.331 -0.835 -3.772 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.324 0.492 -4.077 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.025 0.305 -5.238 1.00 0.00 H new ATOM 0 HG LEU A 7 0.990 2.615 -4.848 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.985 3.120 -3.441 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.265 1.684 -4.455 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.891 1.493 -2.726 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.308 3.630 -2.594 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.434 2.003 -1.883 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.677 2.576 -3.021 1.00 0.00 H new ATOM 130 N LYS A 8 2.333 -1.252 -1.916 1.00 0.00 N ATOM 131 CA LYS A 8 3.232 -2.281 -1.393 1.00 0.00 C ATOM 132 C LYS A 8 2.357 -3.207 -0.549 1.00 0.00 C ATOM 133 O LYS A 8 2.535 -4.411 -0.507 1.00 0.00 O ATOM 134 CB LYS A 8 4.262 -1.510 -0.551 1.00 0.00 C ATOM 135 CG LYS A 8 5.467 -1.152 -1.421 1.00 0.00 C ATOM 136 CD LYS A 8 5.010 -0.242 -2.566 1.00 0.00 C ATOM 137 CE LYS A 8 4.517 1.094 -2.002 1.00 0.00 C ATOM 138 NZ LYS A 8 5.746 1.839 -1.597 1.00 0.00 N ATOM 0 H LYS A 8 2.425 -0.333 -1.482 1.00 0.00 H new ATOM 0 HA LYS A 8 3.752 -2.883 -2.139 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.811 -0.604 -0.145 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.580 -2.115 0.298 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.226 -0.649 -0.822 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.924 -2.057 -1.820 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.834 -0.073 -3.259 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.213 -0.725 -3.131 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.951 1.650 -2.749 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.854 0.939 -1.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.708 2.043 -0.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.586 1.261 -1.803 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.801 2.732 -2.127 1.00 0.00 H new ATOM 152 N LYS A 9 1.355 -2.619 0.065 1.00 0.00 N ATOM 153 CA LYS A 9 0.360 -3.375 0.863 1.00 0.00 C ATOM 154 C LYS A 9 -0.766 -3.829 -0.029 1.00 0.00 C ATOM 155 O LYS A 9 -1.779 -4.314 0.432 1.00 0.00 O ATOM 156 CB LYS A 9 -0.193 -2.350 1.836 1.00 0.00 C ATOM 157 CG LYS A 9 0.485 -2.514 3.190 1.00 0.00 C ATOM 158 CD LYS A 9 1.979 -2.236 3.030 1.00 0.00 C ATOM 159 CE LYS A 9 2.325 -0.933 3.740 1.00 0.00 C ATOM 160 NZ LYS A 9 3.034 -1.338 4.988 1.00 0.00 N ATOM 0 H LYS A 9 1.189 -1.613 0.039 1.00 0.00 H new ATOM 0 HA LYS A 9 0.796 -4.249 1.347 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.026 -1.343 1.454 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.271 -2.476 1.940 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.049 -1.828 3.916 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.328 -3.523 3.571 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.561 -3.057 3.448 1.00 0.00 H new ATOM 0 HD3 LYS A 9 2.237 -2.168 1.973 1.00 0.00 H new ATOM 0 HE2 LYS A 9 2.958 -0.302 3.116 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.427 -0.359 3.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.302 -0.489 5.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.406 -1.932 5.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 3.889 -1.876 4.742 1.00 0.00 H new ATOM 174 N VAL A 10 -0.612 -3.636 -1.295 1.00 0.00 N ATOM 175 CA VAL A 10 -1.671 -4.009 -2.220 1.00 0.00 C ATOM 176 C VAL A 10 -1.515 -5.493 -2.557 1.00 0.00 C ATOM 177 O VAL A 10 -2.478 -6.194 -2.814 1.00 0.00 O ATOM 178 CB VAL A 10 -1.431 -3.117 -3.413 1.00 0.00 C ATOM 179 CG1 VAL A 10 -1.447 -3.945 -4.690 1.00 0.00 C ATOM 180 CG2 VAL A 10 -2.533 -2.058 -3.433 1.00 0.00 C ATOM 0 H VAL A 10 0.218 -3.229 -1.726 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.683 -3.884 -1.836 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.457 -2.633 -3.346 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.273 -3.295 -5.547 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.663 -4.701 -4.643 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -2.416 -4.433 -4.795 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.386 -1.396 -4.287 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -3.505 -2.545 -3.515 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.495 -1.476 -2.512 1.00 0.00 H new ATOM 190 N LEU A 11 -0.287 -5.973 -2.503 1.00 0.00 N ATOM 191 CA LEU A 11 -0.013 -7.419 -2.749 1.00 0.00 C ATOM 192 C LEU A 11 -0.943 -8.199 -1.817 1.00 0.00 C ATOM 193 O LEU A 11 -1.539 -9.194 -2.184 1.00 0.00 O ATOM 194 CB LEU A 11 1.459 -7.624 -2.350 1.00 0.00 C ATOM 195 CG LEU A 11 2.423 -7.134 -3.452 1.00 0.00 C ATOM 196 CD1 LEU A 11 1.916 -5.837 -4.100 1.00 0.00 C ATOM 197 CD2 LEU A 11 3.795 -6.866 -2.825 1.00 0.00 C ATOM 0 H LEU A 11 0.540 -5.412 -2.296 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.177 -7.743 -3.777 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.663 -7.088 -1.423 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.639 -8.681 -2.153 1.00 0.00 H new ATOM 0 HG LEU A 11 2.488 -7.904 -4.221 1.00 0.00 H new ATOM 0 HD11 LEU A 11 2.617 -5.518 -4.872 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.938 -6.012 -4.548 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.833 -5.059 -3.341 1.00 0.00 H new ATOM 0 HD21 LEU A 11 4.485 -6.519 -3.594 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.699 -6.103 -2.053 1.00 0.00 H new ATOM 0 HD23 LEU A 11 4.178 -7.785 -2.382 1.00 0.00 H new ATOM 209 N LYS A 12 -1.110 -7.676 -0.622 1.00 0.00 N ATOM 210 CA LYS A 12 -2.055 -8.284 0.370 1.00 0.00 C ATOM 211 C LYS A 12 -3.386 -7.496 0.327 1.00 0.00 C ATOM 212 O LYS A 12 -4.414 -7.970 0.768 1.00 0.00 O ATOM 213 CB LYS A 12 -1.372 -8.142 1.741 1.00 0.00 C ATOM 214 CG LYS A 12 -1.235 -6.661 2.118 1.00 0.00 C ATOM 215 CD LYS A 12 -0.738 -6.540 3.562 1.00 0.00 C ATOM 216 CE LYS A 12 0.789 -6.661 3.593 1.00 0.00 C ATOM 217 NZ LYS A 12 1.141 -6.767 5.038 1.00 0.00 N ATOM 0 H LYS A 12 -0.625 -6.843 -0.289 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.278 -9.330 0.161 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.953 -8.665 2.500 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.388 -8.610 1.715 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.539 -6.166 1.441 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.196 -6.158 2.011 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.045 -5.583 3.984 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.187 -7.319 4.178 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.126 -7.538 3.040 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.263 -5.793 3.135 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.173 -6.853 5.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.814 -5.916 5.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.682 -7.606 5.446 1.00 0.00 H new ATOM 231 N ALA A 13 -3.346 -6.300 -0.237 1.00 0.00 N ATOM 232 CA ALA A 13 -4.541 -5.421 -0.388 1.00 0.00 C ATOM 233 C ALA A 13 -5.188 -5.093 0.967 1.00 0.00 C ATOM 234 O ALA A 13 -5.787 -5.941 1.599 1.00 0.00 O ATOM 235 CB ALA A 13 -5.473 -6.219 -1.281 1.00 0.00 C ATOM 0 H ALA A 13 -2.490 -5.891 -0.611 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.289 -4.449 -0.813 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.388 -5.651 -1.452 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.984 -6.414 -2.235 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.718 -7.165 -0.798 1.00 0.00 H new