USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 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 LEU N :NH3+ -108:sc= -0.165 (180deg=-1.37!) USER MOD Single : A 4 SER OG : rot 47:sc= 1.16 USER MOD Single : A 6 HIS : no HD1:sc= -0.553 X(o=-0.55,f=-0.18) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.530 -3.240 -6.983 1.00 0.00 N ATOM 2 CA LEU A 1 -3.844 -4.112 -5.815 1.00 0.00 C ATOM 3 C LEU A 1 -2.559 -4.759 -5.308 1.00 0.00 C ATOM 4 O LEU A 1 -1.591 -4.919 -6.051 1.00 0.00 O ATOM 5 CB LEU A 1 -4.832 -5.202 -6.243 1.00 0.00 C ATOM 6 CG LEU A 1 -6.256 -4.774 -5.884 1.00 0.00 C ATOM 7 CD1 LEU A 1 -6.718 -3.674 -6.842 1.00 0.00 C ATOM 8 CD2 LEU A 1 -7.192 -5.979 -6.005 1.00 0.00 C ATOM 0 H1 LEU A 1 -3.613 -2.242 -6.703 1.00 0.00 H new ATOM 0 H2 LEU A 1 -2.560 -3.429 -7.306 1.00 0.00 H new ATOM 0 H3 LEU A 1 -4.197 -3.440 -7.755 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.288 -3.513 -5.020 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -4.754 -5.377 -7.316 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -4.588 -6.142 -5.748 1.00 0.00 H new ATOM 0 HG LEU A 1 -6.275 -4.395 -4.862 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.733 -3.370 -6.585 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -6.051 -2.816 -6.760 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -6.700 -4.051 -7.865 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -8.208 -5.678 -5.750 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -7.171 -6.355 -7.028 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -6.864 -6.764 -5.323 1.00 0.00 H new ATOM 22 N GLY A 2 -2.563 -5.132 -4.031 1.00 0.00 N ATOM 23 CA GLY A 2 -1.393 -5.765 -3.430 1.00 0.00 C ATOM 24 C GLY A 2 -0.455 -4.720 -2.838 1.00 0.00 C ATOM 25 O GLY A 2 -0.813 -3.994 -1.911 1.00 0.00 O ATOM 0 H GLY A 2 -3.354 -5.009 -3.399 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.709 -6.459 -2.651 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.864 -6.350 -4.182 1.00 0.00 H new ATOM 29 N ALA A 3 0.757 -4.653 -3.386 1.00 0.00 N ATOM 30 CA ALA A 3 1.752 -3.696 -2.908 1.00 0.00 C ATOM 31 C ALA A 3 2.077 -3.953 -1.439 1.00 0.00 C ATOM 32 O ALA A 3 1.366 -4.681 -0.748 1.00 0.00 O ATOM 33 CB ALA A 3 1.241 -2.262 -3.058 1.00 0.00 C ATOM 0 H ALA A 3 1.072 -5.245 -4.155 1.00 0.00 H new ATOM 0 HA ALA A 3 2.651 -3.824 -3.510 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.998 -1.566 -2.696 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.033 -2.058 -4.108 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.327 -2.139 -2.477 1.00 0.00 H new ATOM 39 N SER A 4 3.163 -3.344 -0.974 1.00 0.00 N ATOM 40 CA SER A 4 3.581 -3.507 0.415 1.00 0.00 C ATOM 41 C SER A 4 4.825 -2.682 0.694 1.00 0.00 C ATOM 42 O SER A 4 5.640 -2.427 -0.193 1.00 0.00 O ATOM 43 CB SER A 4 3.872 -4.976 0.726 1.00 0.00 C ATOM 44 OG SER A 4 2.677 -5.609 1.163 1.00 0.00 O ATOM 0 H SER A 4 3.765 -2.738 -1.532 1.00 0.00 H new ATOM 0 HA SER A 4 2.766 -3.163 1.051 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.260 -5.478 -0.161 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.640 -5.052 1.496 1.00 0.00 H new ATOM 0 HG SER A 4 1.944 -5.380 0.554 1.00 0.00 H new ATOM 50 N TRP A 5 4.946 -2.260 1.941 1.00 0.00 N ATOM 51 CA TRP A 5 6.072 -1.451 2.360 1.00 0.00 C ATOM 52 C TRP A 5 7.359 -2.263 2.358 1.00 0.00 C ATOM 53 O TRP A 5 7.344 -3.493 2.414 1.00 0.00 O ATOM 54 CB TRP A 5 5.826 -0.906 3.763 1.00 0.00 C ATOM 55 CG TRP A 5 6.475 0.429 3.892 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.054 1.558 3.283 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.655 0.789 4.659 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.902 2.596 3.633 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.908 2.168 4.481 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.520 0.055 5.485 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.987 2.799 5.104 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.604 0.683 6.113 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.838 2.052 5.924 1.00 0.00 C ATOM 0 H TRP A 5 4.275 -2.466 2.681 1.00 0.00 H new ATOM 0 HA TRP A 5 6.176 -0.627 1.654 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.756 -0.823 3.951 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.228 -1.592 4.508 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.197 1.639 2.630 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.798 3.557 3.306 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.349 -1.000 5.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.162 3.854 4.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.263 0.108 6.747 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.675 2.529 6.411 1.00 0.00 H new ATOM 74 N HIS A 6 8.471 -1.546 2.296 1.00 0.00 N ATOM 75 CA HIS A 6 9.787 -2.175 2.289 1.00 0.00 C ATOM 76 C HIS A 6 10.813 -1.218 2.883 1.00 0.00 C ATOM 77 O HIS A 6 11.595 -1.582 3.762 1.00 0.00 O ATOM 78 CB HIS A 6 10.193 -2.541 0.851 1.00 0.00 C ATOM 79 CG HIS A 6 10.325 -4.035 0.716 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.146 -4.622 -0.234 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.744 -5.073 1.403 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.038 -5.956 -0.095 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.196 -6.285 0.889 1.00 0.00 N ATOM 0 H HIS A 6 8.490 -0.527 2.250 1.00 0.00 H new ATOM 0 HA HIS A 6 9.748 -3.085 2.887 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.448 -2.169 0.148 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.138 -2.060 0.598 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.043 -4.965 2.218 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.567 -6.673 -0.705 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.940 -7.223 1.197 1.00 0.00 H new ATOM 91 N ARG A 7 10.794 0.017 2.388 1.00 0.00 N ATOM 92 CA ARG A 7 11.715 1.048 2.865 1.00 0.00 C ATOM 93 C ARG A 7 11.528 2.335 2.053 1.00 0.00 C ATOM 94 O ARG A 7 11.050 2.292 0.919 1.00 0.00 O ATOM 95 CB ARG A 7 13.174 0.580 2.741 1.00 0.00 C ATOM 96 CG ARG A 7 13.722 0.227 4.127 1.00 0.00 C ATOM 97 CD ARG A 7 14.718 -0.930 4.013 1.00 0.00 C ATOM 98 NE ARG A 7 15.841 -0.738 4.934 1.00 0.00 N ATOM 99 CZ ARG A 7 15.734 -0.980 6.248 1.00 0.00 C ATOM 100 NH1 ARG A 7 14.608 -1.400 6.774 1.00 0.00 N ATOM 101 NH2 ARG A 7 16.769 -0.793 7.021 1.00 0.00 N ATOM 0 H ARG A 7 10.153 0.329 1.658 1.00 0.00 H new ATOM 0 HA ARG A 7 11.494 1.239 3.915 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.233 -0.288 2.084 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.781 1.364 2.288 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.210 1.097 4.567 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.904 -0.050 4.792 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.216 -1.872 4.235 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.088 -0.999 2.990 1.00 0.00 H new ATOM 0 HE ARG A 7 16.733 -0.410 4.563 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.792 -1.549 6.180 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.549 -1.578 7.777 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.650 -0.465 6.624 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.697 -0.974 8.022 1.00 0.00 H new ATOM 115 N PRO A 8 11.901 3.496 2.616 1.00 0.00 N ATOM 116 CA PRO A 8 11.761 4.783 1.914 1.00 0.00 C ATOM 117 C PRO A 8 12.919 5.060 0.962 1.00 0.00 C ATOM 118 O PRO A 8 13.596 6.084 1.056 1.00 0.00 O ATOM 119 CB PRO A 8 11.750 5.779 3.061 1.00 0.00 C ATOM 120 CG PRO A 8 12.461 5.118 4.238 1.00 0.00 C ATOM 121 CD PRO A 8 12.480 3.608 3.976 1.00 0.00 C ATOM 0 HA PRO A 8 10.876 4.821 1.280 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.255 6.701 2.775 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.728 6.046 3.329 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.476 5.503 4.338 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.943 5.339 5.172 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.492 3.204 4.018 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.889 3.064 4.712 1.00 0.00 H new ATOM 129 N ASP A 9 13.130 4.130 0.042 1.00 0.00 N ATOM 130 CA ASP A 9 14.205 4.266 -0.937 1.00 0.00 C ATOM 131 C ASP A 9 13.650 4.161 -2.354 1.00 0.00 C ATOM 132 O ASP A 9 13.353 3.071 -2.841 1.00 0.00 O ATOM 133 CB ASP A 9 15.258 3.175 -0.732 1.00 0.00 C ATOM 134 CG ASP A 9 16.149 3.544 0.449 1.00 0.00 C ATOM 135 OD1 ASP A 9 16.449 4.717 0.595 1.00 0.00 O ATOM 136 OD2 ASP A 9 16.519 2.647 1.190 1.00 0.00 O ATOM 0 H ASP A 9 12.577 3.278 -0.049 1.00 0.00 H new ATOM 0 HA ASP A 9 14.665 5.244 -0.798 1.00 0.00 H new ATOM 0 HB2 ASP A 9 14.773 2.216 -0.550 1.00 0.00 H new ATOM 0 HB3 ASP A 9 15.860 3.061 -1.634 1.00 0.00 H new ATOM 141 N LYS A 10 13.515 5.311 -3.009 1.00 0.00 N ATOM 142 CA LYS A 10 12.994 5.344 -4.372 1.00 0.00 C ATOM 143 C LYS A 10 14.106 5.713 -5.353 1.00 0.00 C ATOM 144 O LYS A 10 14.464 4.868 -6.158 1.00 0.00 O ATOM 145 CB LYS A 10 11.851 6.368 -4.483 1.00 0.00 C ATOM 146 CG LYS A 10 10.566 5.670 -4.945 1.00 0.00 C ATOM 147 CD LYS A 10 10.501 5.679 -6.474 1.00 0.00 C ATOM 148 CE LYS A 10 9.759 4.432 -6.959 1.00 0.00 C ATOM 149 NZ LYS A 10 9.917 4.304 -8.435 1.00 0.00 N ATOM 150 OXT LYS A 10 14.583 6.833 -5.282 1.00 0.00 O ATOM 0 H LYS A 10 13.756 6.224 -2.623 1.00 0.00 H new ATOM 0 HA LYS A 10 12.611 4.354 -4.618 1.00 0.00 H new ATOM 0 HB2 LYS A 10 11.687 6.849 -3.519 1.00 0.00 H new ATOM 0 HB3 LYS A 10 12.122 7.153 -5.189 1.00 0.00 H new ATOM 0 HG2 LYS A 10 10.544 4.645 -4.576 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.695 6.177 -4.530 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.991 6.577 -6.822 1.00 0.00 H new ATOM 0 HD3 LYS A 10 11.508 5.702 -6.892 1.00 0.00 H new ATOM 0 HE2 LYS A 10 10.152 3.545 -6.462 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.702 4.500 -6.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.413 3.457 -8.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.522 5.146 -8.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.927 4.220 -8.670 1.00 0.00 H new TER 164 LYS A 10