USER MOD reduce.3.24.130724 H: found=0, std=0, add=78, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 1 TRP N :NH3+ 151:sc= 0.0046 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.0307 K(o=-0.031,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 2.004 -0.195 0.102 1.00 23.31 N ATOM 2 CA TRP A 1 2.830 -0.033 -1.089 1.00 43.01 C ATOM 3 C TRP A 1 3.596 1.285 -1.045 1.00 22.30 C ATOM 4 O TRP A 1 3.047 2.322 -0.673 1.00 32.20 O ATOM 5 CB TRP A 1 1.963 -0.091 -2.348 1.00 23.32 C ATOM 6 CG TRP A 1 2.756 -0.270 -3.607 1.00 72.32 C ATOM 7 CD1 TRP A 1 4.039 -0.726 -3.710 1.00 43.51 C ATOM 8 CD2 TRP A 1 2.317 0.004 -4.942 1.00 42.31 C ATOM 9 NE1 TRP A 1 4.425 -0.750 -5.029 1.00 30.42 N ATOM 10 CE2 TRP A 1 3.386 -0.308 -5.805 1.00 22.45 C ATOM 11 CE3 TRP A 1 1.125 0.482 -5.493 1.00 70.31 C ATOM 12 CZ2 TRP A 1 3.297 -0.157 -7.186 1.00 33.03 C ATOM 13 CZ3 TRP A 1 1.038 0.632 -6.864 1.00 72.40 C ATOM 14 CH2 TRP A 1 2.118 0.312 -7.698 1.00 12.41 C ATOM 0 H1 TRP A 1 1.171 -0.773 -0.129 1.00 23.31 H new ATOM 0 H2 TRP A 1 2.557 -0.666 0.846 1.00 23.31 H new ATOM 0 H3 TRP A 1 1.694 0.739 0.439 1.00 23.31 H new ATOM 0 HA TRP A 1 3.551 -0.850 -1.115 1.00 43.01 H new ATOM 0 HB2 TRP A 1 1.253 -0.913 -2.254 1.00 23.32 H new ATOM 0 HB3 TRP A 1 1.380 0.827 -2.422 1.00 23.32 H new ATOM 0 HD1 TRP A 1 4.659 -1.024 -2.878 1.00 43.51 H new ATOM 0 HE1 TRP A 1 5.337 -1.049 -5.374 1.00 30.42 H new ATOM 0 HE3 TRP A 1 0.287 0.730 -4.859 1.00 70.31 H new ATOM 0 HZ2 TRP A 1 4.129 -0.401 -7.830 1.00 33.03 H new ATOM 0 HZ3 TRP A 1 0.122 1.002 -7.300 1.00 72.40 H new ATOM 0 HH2 TRP A 1 2.018 0.438 -8.766 1.00 12.41 H new ATOM 25 N LYS A 2 4.868 1.238 -1.427 1.00 71.10 N ATOM 26 CA LYS A 2 5.710 2.428 -1.433 1.00 11.32 C ATOM 27 C LYS A 2 5.037 3.567 -2.193 1.00 64.35 C ATOM 28 O LYS A 2 5.064 4.719 -1.758 1.00 71.32 O ATOM 29 CB LYS A 2 7.069 2.114 -2.062 1.00 22.34 C ATOM 30 CG LYS A 2 7.749 0.894 -1.463 1.00 14.20 C ATOM 31 CD LYS A 2 7.590 0.853 0.048 1.00 60.23 C ATOM 32 CE LYS A 2 8.410 -0.271 0.664 1.00 53.44 C ATOM 33 NZ LYS A 2 9.620 0.244 1.362 1.00 12.33 N ATOM 0 H LYS A 2 5.338 0.388 -1.737 1.00 71.10 H new ATOM 0 HA LYS A 2 5.859 2.742 -0.400 1.00 11.32 H new ATOM 0 HB2 LYS A 2 6.937 1.957 -3.133 1.00 22.34 H new ATOM 0 HB3 LYS A 2 7.723 2.978 -1.945 1.00 22.34 H new ATOM 0 HG2 LYS A 2 7.325 -0.011 -1.899 1.00 14.20 H new ATOM 0 HG3 LYS A 2 8.809 0.905 -1.718 1.00 14.20 H new ATOM 0 HD2 LYS A 2 7.901 1.807 0.474 1.00 60.23 H new ATOM 0 HD3 LYS A 2 6.538 0.718 0.301 1.00 60.23 H new ATOM 0 HE2 LYS A 2 7.792 -0.826 1.370 1.00 53.44 H new ATOM 0 HE3 LYS A 2 8.711 -0.971 -0.116 1.00 53.44 H new ATOM 0 HZ1 LYS A 2 10.152 -0.552 1.768 1.00 12.33 H new ATOM 0 HZ2 LYS A 2 10.222 0.752 0.683 1.00 12.33 H new ATOM 0 HZ3 LYS A 2 9.332 0.892 2.123 1.00 12.33 H new ATOM 47 N LEU A 3 4.434 3.237 -3.330 1.00 41.22 N ATOM 48 CA LEU A 3 3.753 4.232 -4.151 1.00 54.20 C ATOM 49 C LEU A 3 2.447 4.675 -3.498 1.00 61.12 C ATOM 50 O LEU A 3 1.872 5.699 -3.868 1.00 53.30 O ATOM 51 CB LEU A 3 3.473 3.668 -5.545 1.00 23.51 C ATOM 52 CG LEU A 3 4.639 3.713 -6.533 1.00 61.34 C ATOM 53 CD1 LEU A 3 5.958 3.471 -5.815 1.00 54.22 C ATOM 54 CD2 LEU A 3 4.438 2.690 -7.642 1.00 63.20 C ATOM 0 H LEU A 3 4.403 2.289 -3.704 1.00 41.22 H new ATOM 0 HA LEU A 3 4.406 5.100 -4.242 1.00 54.20 H new ATOM 0 HB2 LEU A 3 3.153 2.632 -5.438 1.00 23.51 H new ATOM 0 HB3 LEU A 3 2.636 4.217 -5.976 1.00 23.51 H new ATOM 0 HG LEU A 3 4.671 4.706 -6.982 1.00 61.34 H new ATOM 0 HD11 LEU A 3 6.776 3.507 -6.535 1.00 54.22 H new ATOM 0 HD12 LEU A 3 6.107 4.241 -5.058 1.00 54.22 H new ATOM 0 HD13 LEU A 3 5.938 2.492 -5.337 1.00 54.22 H new ATOM 0 HD21 LEU A 3 5.277 2.736 -8.336 1.00 63.20 H new ATOM 0 HD22 LEU A 3 4.379 1.691 -7.209 1.00 63.20 H new ATOM 0 HD23 LEU A 3 3.513 2.909 -8.176 1.00 63.20 H new ATOM 66 N LEU A 4 1.986 3.898 -2.524 1.00 54.14 N ATOM 67 CA LEU A 4 0.748 4.211 -1.817 1.00 45.04 C ATOM 68 C LEU A 4 1.042 4.827 -0.453 1.00 52.23 C ATOM 69 O LEU A 4 0.207 5.532 0.113 1.00 13.30 O ATOM 70 CB LEU A 4 -0.099 2.949 -1.648 1.00 65.50 C ATOM 71 CG LEU A 4 -1.455 3.136 -0.967 1.00 5.52 C ATOM 72 CD1 LEU A 4 -1.295 3.152 0.546 1.00 64.55 C ATOM 73 CD2 LEU A 4 -2.120 4.418 -1.447 1.00 62.14 C ATOM 0 H LEU A 4 2.450 3.047 -2.206 1.00 54.14 H new ATOM 0 HA LEU A 4 0.192 4.937 -2.411 1.00 45.04 H new ATOM 0 HB2 LEU A 4 -0.267 2.514 -2.633 1.00 65.50 H new ATOM 0 HB3 LEU A 4 0.477 2.224 -1.073 1.00 65.50 H new ATOM 0 HG LEU A 4 -2.094 2.295 -1.236 1.00 5.52 H new ATOM 0 HD11 LEU A 4 -2.270 3.286 1.014 1.00 64.55 H new ATOM 0 HD12 LEU A 4 -0.861 2.208 0.876 1.00 64.55 H new ATOM 0 HD13 LEU A 4 -0.639 3.973 0.834 1.00 64.55 H new ATOM 0 HD21 LEU A 4 -3.084 4.535 -0.952 1.00 62.14 H new ATOM 0 HD22 LEU A 4 -1.483 5.270 -1.208 1.00 62.14 H new ATOM 0 HD23 LEU A 4 -2.270 4.369 -2.526 1.00 62.14 H new ATOM 85 N SER A 5 2.235 4.558 0.068 1.00 75.11 N ATOM 86 CA SER A 5 2.638 5.085 1.366 1.00 31.55 C ATOM 87 C SER A 5 3.532 6.310 1.202 1.00 70.31 C ATOM 88 O SER A 5 3.680 7.113 2.123 1.00 42.42 O ATOM 89 CB SER A 5 3.370 4.009 2.172 1.00 41.25 C ATOM 90 OG SER A 5 2.493 2.956 2.532 1.00 12.54 O ATOM 0 H SER A 5 2.939 3.978 -0.389 1.00 75.11 H new ATOM 0 HA SER A 5 1.738 5.383 1.904 1.00 31.55 H new ATOM 0 HB2 SER A 5 4.199 3.612 1.586 1.00 41.25 H new ATOM 0 HB3 SER A 5 3.799 4.452 3.071 1.00 41.25 H new ATOM 0 HG SER A 5 2.985 2.281 3.044 1.00 12.54 H new ATOM 96 N LYS A 6 4.127 6.446 0.021 1.00 14.05 N ATOM 97 CA LYS A 6 5.006 7.573 -0.267 1.00 72.23 C ATOM 98 C LYS A 6 4.298 8.897 0.000 1.00 43.41 C ATOM 99 O LYS A 6 4.939 9.905 0.296 1.00 1.32 O ATOM 100 CB LYS A 6 5.477 7.519 -1.722 1.00 61.53 C ATOM 101 CG LYS A 6 5.967 8.855 -2.253 1.00 60.31 C ATOM 102 CD LYS A 6 4.895 9.557 -3.070 1.00 24.10 C ATOM 103 CE LYS A 6 4.568 10.928 -2.498 1.00 72.14 C ATOM 104 NZ LYS A 6 4.823 12.015 -3.483 1.00 45.05 N ATOM 0 H LYS A 6 4.016 5.790 -0.752 1.00 14.05 H new ATOM 0 HA LYS A 6 5.872 7.505 0.392 1.00 72.23 H new ATOM 0 HB2 LYS A 6 6.280 6.787 -1.808 1.00 61.53 H new ATOM 0 HB3 LYS A 6 4.657 7.168 -2.348 1.00 61.53 H new ATOM 0 HG2 LYS A 6 6.266 9.491 -1.420 1.00 60.31 H new ATOM 0 HG3 LYS A 6 6.852 8.700 -2.869 1.00 60.31 H new ATOM 0 HD2 LYS A 6 5.232 9.663 -4.101 1.00 24.10 H new ATOM 0 HD3 LYS A 6 3.993 8.946 -3.091 1.00 24.10 H new ATOM 0 HE2 LYS A 6 3.522 10.954 -2.192 1.00 72.14 H new ATOM 0 HE3 LYS A 6 5.167 11.101 -1.604 1.00 72.14 H new ATOM 0 HZ1 LYS A 6 4.588 12.933 -3.055 1.00 45.05 H new ATOM 0 HZ2 LYS A 6 5.826 12.007 -3.757 1.00 45.05 H new ATOM 0 HZ3 LYS A 6 4.233 11.865 -4.326 1.00 45.05 H new ATOM 118 N ALA A 7 2.973 8.887 -0.106 1.00 5.33 N ATOM 119 CA ALA A 7 2.179 10.087 0.128 1.00 4.10 C ATOM 120 C ALA A 7 2.271 10.531 1.584 1.00 35.42 C ATOM 121 O ALA A 7 1.984 11.682 1.910 1.00 14.11 O ATOM 122 CB ALA A 7 0.729 9.844 -0.262 1.00 11.11 C ATOM 0 H ALA A 7 2.427 8.061 -0.352 1.00 5.33 H new ATOM 0 HA ALA A 7 2.582 10.887 -0.494 1.00 4.10 H new ATOM 0 HB1 ALA A 7 0.147 10.748 -0.082 1.00 11.11 H new ATOM 0 HB2 ALA A 7 0.675 9.582 -1.319 1.00 11.11 H new ATOM 0 HB3 ALA A 7 0.324 9.027 0.335 1.00 11.11 H new ATOM 128 N GLN A 8 2.671 9.609 2.455 1.00 53.44 N ATOM 129 CA GLN A 8 2.798 9.907 3.876 1.00 33.35 C ATOM 130 C GLN A 8 4.228 9.679 4.354 1.00 0.45 C ATOM 131 O GLN A 8 4.569 9.996 5.494 1.00 51.35 O ATOM 132 CB GLN A 8 1.832 9.041 4.688 1.00 5.12 C ATOM 133 CG GLN A 8 0.473 8.867 4.032 1.00 74.44 C ATOM 134 CD GLN A 8 -0.277 10.176 3.886 1.00 74.03 C ATOM 135 OE1 GLN A 8 -0.537 10.636 2.773 1.00 25.41 O ATOM 136 NE2 GLN A 8 -0.631 10.785 5.012 1.00 61.34 N ATOM 0 H GLN A 8 2.912 8.651 2.201 1.00 53.44 H new ATOM 0 HA GLN A 8 2.547 10.957 4.026 1.00 33.35 H new ATOM 0 HB2 GLN A 8 2.280 8.059 4.843 1.00 5.12 H new ATOM 0 HB3 GLN A 8 1.696 9.488 5.673 1.00 5.12 H new ATOM 0 HG2 GLN A 8 0.604 8.416 3.048 1.00 74.44 H new ATOM 0 HG3 GLN A 8 -0.125 8.174 4.623 1.00 74.44 H new ATOM 0 HE21 GLN A 8 -0.395 10.369 5.913 1.00 61.34 H new ATOM 0 HE22 GLN A 8 -1.139 11.669 4.976 1.00 61.34 H new