USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 87 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 62:sc= 1.08 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -17.671 0.003 -0.900 1.00 25.00 N ATOM 30 CA LEU A 3 -17.358 -1.427 -0.864 1.00 25.00 C ATOM 31 C LEU A 3 -18.205 -2.117 -1.933 1.00 25.00 C ATOM 32 O LEU A 3 -17.732 -3.006 -2.635 1.00 25.00 O ATOM 33 CB LEU A 3 -17.611 -2.057 0.510 1.00 25.00 C ATOM 34 CG LEU A 3 -17.070 -3.495 0.672 1.00 25.00 C ATOM 35 CD1 LEU A 3 -15.544 -3.534 0.615 1.00 25.00 C ATOM 36 CD2 LEU A 3 -17.560 -4.088 2.001 1.00 25.00 C ATOM 0 HA LEU A 3 -16.294 -1.557 -1.061 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -17.157 -1.425 1.273 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -18.684 -2.064 0.699 1.00 25.00 H new ATOM 0 HG LEU A 3 -17.449 -4.091 -0.158 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -15.202 -4.562 0.733 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -15.206 -3.147 -0.346 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -15.134 -2.921 1.418 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -17.176 -5.102 2.111 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -17.203 -3.473 2.827 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -18.650 -4.110 2.010 1.00 25.00 H new ATOM 48 N LYS A 4 -19.428 -1.629 -2.119 1.00 25.00 N ATOM 49 CA LYS A 4 -20.309 -2.104 -3.196 1.00 25.00 C ATOM 50 C LYS A 4 -19.673 -1.825 -4.550 1.00 25.00 C ATOM 51 O LYS A 4 -19.688 -2.661 -5.444 1.00 25.00 O ATOM 52 CB LYS A 4 -21.658 -1.390 -3.110 1.00 25.00 C ATOM 53 CG LYS A 4 -22.693 -1.902 -4.110 1.00 25.00 C ATOM 54 CD LYS A 4 -23.926 -0.987 -4.126 1.00 25.00 C ATOM 55 CE LYS A 4 -24.943 -1.479 -5.160 1.00 25.00 C ATOM 56 NZ LYS A 4 -26.103 -0.535 -5.276 1.00 25.00 N ATOM 0 H LYS A 4 -19.839 -0.900 -1.536 1.00 25.00 H new ATOM 0 HA LYS A 4 -20.458 -3.178 -3.085 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -22.055 -1.503 -2.101 1.00 25.00 H new ATOM 0 HB3 LYS A 4 -21.505 -0.323 -3.274 1.00 25.00 H new ATOM 0 HG2 LYS A 4 -22.253 -1.947 -5.106 1.00 25.00 H new ATOM 0 HG3 LYS A 4 -22.990 -2.917 -3.847 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -24.384 -0.966 -3.137 1.00 25.00 H new ATOM 0 HD3 LYS A 4 -23.626 0.034 -4.359 1.00 25.00 H new ATOM 0 HE2 LYS A 4 -24.457 -1.582 -6.130 1.00 25.00 H new ATOM 0 HE3 LYS A 4 -25.303 -2.468 -4.877 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 -26.774 -0.895 -5.984 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -26.580 -0.456 -4.355 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 -25.760 0.402 -5.570 1.00 25.00 H new ATOM 70 N TRP A 5 -19.097 -0.645 -4.694 1.00 25.00 N ATOM 71 CA TRP A 5 -18.422 -0.253 -5.937 1.00 25.00 C ATOM 72 C TRP A 5 -17.223 -1.163 -6.228 1.00 25.00 C ATOM 73 O TRP A 5 -17.045 -1.603 -7.361 1.00 25.00 O ATOM 74 CB TRP A 5 -17.989 1.212 -5.831 1.00 25.00 C ATOM 75 CG TRP A 5 -17.186 1.696 -6.983 1.00 25.00 C ATOM 76 CD1 TRP A 5 -17.632 2.000 -8.223 1.00 25.00 C ATOM 77 CD2 TRP A 5 -15.770 1.949 -7.002 1.00 25.00 C ATOM 78 NE1 TRP A 5 -16.613 2.426 -9.029 1.00 25.00 N ATOM 79 CE2 TRP A 5 -15.448 2.416 -8.313 1.00 25.00 C ATOM 80 CE3 TRP A 5 -14.742 1.847 -6.049 1.00 25.00 C ATOM 81 CZ2 TRP A 5 -14.143 2.771 -8.683 1.00 25.00 C ATOM 82 CZ3 TRP A 5 -13.422 2.199 -6.418 1.00 25.00 C ATOM 83 CH2 TRP A 5 -13.137 2.658 -7.737 1.00 25.00 C ATOM 0 H TRP A 5 -19.079 0.069 -3.965 1.00 25.00 H new ATOM 0 HA TRP A 5 -19.116 -0.363 -6.770 1.00 25.00 H new ATOM 0 HB2 TRP A 5 -18.878 1.836 -5.735 1.00 25.00 H new ATOM 0 HB3 TRP A 5 -17.408 1.342 -4.918 1.00 25.00 H new ATOM 0 HD1 TRP A 5 -18.662 1.917 -8.537 1.00 25.00 H new ATOM 0 HE1 TRP A 5 -16.707 2.706 -10.005 1.00 25.00 H new ATOM 0 HE3 TRP A 5 -14.957 1.504 -5.048 1.00 25.00 H new ATOM 0 HZ2 TRP A 5 -13.927 3.124 -9.681 1.00 25.00 H new ATOM 0 HZ3 TRP A 5 -12.624 2.119 -5.694 1.00 25.00 H new ATOM 0 HH2 TRP A 5 -12.124 2.921 -8.002 1.00 25.00 H new ATOM 94 N ILE A 6 -16.456 -1.523 -5.212 1.00 25.00 N ATOM 95 CA ILE A 6 -15.344 -2.458 -5.384 1.00 25.00 C ATOM 96 C ILE A 6 -15.883 -3.839 -5.798 1.00 25.00 C ATOM 97 O ILE A 6 -15.316 -4.494 -6.675 1.00 25.00 O ATOM 98 CB ILE A 6 -14.482 -2.571 -4.087 1.00 25.00 C ATOM 99 CG1 ILE A 6 -13.837 -1.205 -3.772 1.00 25.00 C ATOM 100 CG2 ILE A 6 -13.361 -3.626 -4.235 1.00 25.00 C ATOM 101 CD1 ILE A 6 -13.297 -1.076 -2.348 1.00 25.00 C ATOM 0 H ILE A 6 -16.579 -1.185 -4.258 1.00 25.00 H new ATOM 0 HA ILE A 6 -14.696 -2.074 -6.172 1.00 25.00 H new ATOM 0 HB ILE A 6 -15.144 -2.880 -3.278 1.00 25.00 H new ATOM 0 HG12 ILE A 6 -13.022 -1.031 -4.474 1.00 25.00 H new ATOM 0 HG13 ILE A 6 -14.575 -0.421 -3.940 1.00 25.00 H new ATOM 0 HG21 ILE A 6 -12.783 -3.675 -3.312 1.00 25.00 H new ATOM 0 HG22 ILE A 6 -13.804 -4.601 -4.438 1.00 25.00 H new ATOM 0 HG23 ILE A 6 -12.705 -3.346 -5.059 1.00 25.00 H new ATOM 0 HD11 ILE A 6 -12.861 -0.086 -2.212 1.00 25.00 H new ATOM 0 HD12 ILE A 6 -14.111 -1.215 -1.636 1.00 25.00 H new ATOM 0 HD13 ILE A 6 -12.533 -1.835 -2.178 1.00 25.00 H new ATOM 113 N LYS A 7 -16.998 -4.264 -5.213 1.00 25.00 N ATOM 114 CA LYS A 7 -17.617 -5.534 -5.604 1.00 25.00 C ATOM 115 C LYS A 7 -18.097 -5.486 -7.052 1.00 25.00 C ATOM 116 O LYS A 7 -18.085 -6.496 -7.741 1.00 25.00 O ATOM 117 CB LYS A 7 -18.794 -5.866 -4.682 1.00 25.00 C ATOM 118 CG LYS A 7 -18.569 -7.097 -3.806 1.00 25.00 C ATOM 119 CD LYS A 7 -17.577 -6.811 -2.694 1.00 25.00 C ATOM 120 CE LYS A 7 -17.321 -8.050 -1.849 1.00 25.00 C ATOM 121 NZ LYS A 7 -16.515 -7.682 -0.654 1.00 25.00 N ATOM 0 H LYS A 7 -17.489 -3.759 -4.476 1.00 25.00 H new ATOM 0 HA LYS A 7 -16.861 -6.314 -5.512 1.00 25.00 H new ATOM 0 HB2 LYS A 7 -18.993 -5.008 -4.040 1.00 25.00 H new ATOM 0 HB3 LYS A 7 -19.685 -6.023 -5.290 1.00 25.00 H new ATOM 0 HG2 LYS A 7 -19.518 -7.418 -3.376 1.00 25.00 H new ATOM 0 HG3 LYS A 7 -18.203 -7.920 -4.420 1.00 25.00 H new ATOM 0 HD2 LYS A 7 -16.638 -6.460 -3.123 1.00 25.00 H new ATOM 0 HD3 LYS A 7 -17.958 -6.009 -2.061 1.00 25.00 H new ATOM 0 HE2 LYS A 7 -18.267 -8.493 -1.539 1.00 25.00 H new ATOM 0 HE3 LYS A 7 -16.795 -8.801 -2.438 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 -16.341 -8.530 -0.078 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 -15.606 -7.278 -0.959 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 -17.033 -6.980 -0.089 1.00 25.00 H new ATOM 135 N THR A 8 -18.500 -4.307 -7.498 1.00 25.00 N ATOM 136 CA THR A 8 -18.963 -4.113 -8.868 1.00 25.00 C ATOM 137 C THR A 8 -17.796 -4.321 -9.826 1.00 25.00 C ATOM 138 O THR A 8 -17.953 -4.949 -10.876 1.00 25.00 O ATOM 139 CB THR A 8 -19.560 -2.680 -9.083 1.00 25.00 C ATOM 140 OG1 THR A 8 -20.533 -2.403 -8.063 1.00 25.00 O ATOM 141 CG2 THR A 8 -20.251 -2.554 -10.433 1.00 25.00 C ATOM 0 H THR A 8 -18.517 -3.462 -6.928 1.00 25.00 H new ATOM 0 HA THR A 8 -19.753 -4.839 -9.063 1.00 25.00 H new ATOM 0 HB THR A 8 -18.731 -1.974 -9.039 1.00 25.00 H new ATOM 0 HG1 THR A 8 -20.099 -2.418 -7.184 1.00 25.00 H new ATOM 0 HG21 THR A 8 -20.652 -1.546 -10.544 1.00 25.00 H new ATOM 0 HG22 THR A 8 -19.532 -2.749 -11.229 1.00 25.00 H new ATOM 0 HG23 THR A 8 -21.065 -3.277 -10.494 1.00 25.00 H new ATOM 149 N LEU A 9 -16.624 -3.823 -9.456 1.00 25.00 N ATOM 150 CA LEU A 9 -15.434 -3.947 -10.297 1.00 25.00 C ATOM 151 C LEU A 9 -14.938 -5.391 -10.391 1.00 25.00 C ATOM 152 O LEU A 9 -14.592 -5.867 -11.483 1.00 25.00 O ATOM 153 CB LEU A 9 -14.284 -3.097 -9.733 1.00 25.00 C ATOM 154 CG LEU A 9 -14.475 -1.572 -9.695 1.00 25.00 C ATOM 155 CD1 LEU A 9 -13.315 -0.951 -8.934 1.00 25.00 C ATOM 156 CD2 LEU A 9 -14.572 -0.965 -11.095 1.00 25.00 C ATOM 0 H LEU A 9 -16.468 -3.328 -8.578 1.00 25.00 H new ATOM 0 HA LEU A 9 -15.725 -3.602 -11.289 1.00 25.00 H new ATOM 0 HB2 LEU A 9 -14.084 -3.435 -8.716 1.00 25.00 H new ATOM 0 HB3 LEU A 9 -13.391 -3.309 -10.321 1.00 25.00 H new ATOM 0 HG LEU A 9 -15.418 -1.359 -9.192 1.00 25.00 H new ATOM 0 HD11 LEU A 9 -13.440 0.131 -8.900 1.00 25.00 H new ATOM 0 HD12 LEU A 9 -13.294 -1.345 -7.918 1.00 25.00 H new ATOM 0 HD13 LEU A 9 -12.379 -1.193 -9.437 1.00 25.00 H new ATOM 0 HD21 LEU A 9 -14.706 0.114 -11.015 1.00 25.00 H new ATOM 0 HD22 LEU A 9 -13.657 -1.177 -11.648 1.00 25.00 H new ATOM 0 HD23 LEU A 9 -15.422 -1.399 -11.621 1.00 25.00 H new ATOM 168 N LEU A 10 -14.858 -6.087 -9.256 1.00 25.00 N ATOM 169 CA LEU A 10 -14.324 -7.453 -9.241 1.00 25.00 C ATOM 170 C LEU A 10 -15.327 -8.451 -9.846 1.00 25.00 C ATOM 171 O LEU A 10 -14.966 -9.497 -10.376 1.00 25.00 O ATOM 172 CB LEU A 10 -13.886 -7.857 -7.819 1.00 25.00 C ATOM 173 CG LEU A 10 -14.936 -8.214 -6.755 1.00 25.00 C ATOM 174 CD1 LEU A 10 -15.199 -9.716 -6.724 1.00 25.00 C ATOM 175 CD2 LEU A 10 -14.440 -7.771 -5.381 1.00 25.00 C ATOM 0 H LEU A 10 -15.152 -5.735 -8.345 1.00 25.00 H new ATOM 0 HA LEU A 10 -13.435 -7.478 -9.871 1.00 25.00 H new ATOM 0 HB2 LEU A 10 -13.222 -8.716 -7.918 1.00 25.00 H new ATOM 0 HB3 LEU A 10 -13.289 -7.037 -7.420 1.00 25.00 H new ATOM 0 HG LEU A 10 -15.864 -7.701 -7.008 1.00 25.00 H new ATOM 0 HD11 LEU A 10 -15.946 -9.939 -5.962 1.00 25.00 H new ATOM 0 HD12 LEU A 10 -15.566 -10.041 -7.698 1.00 25.00 H new ATOM 0 HD13 LEU A 10 -14.274 -10.243 -6.490 1.00 25.00 H new ATOM 0 HD21 LEU A 10 -15.185 -8.024 -4.626 1.00 25.00 H new ATOM 0 HD22 LEU A 10 -13.503 -8.279 -5.151 1.00 25.00 H new ATOM 0 HD23 LEU A 10 -14.277 -6.693 -5.383 1.00 25.00 H new