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+ -158:sc= -1.13 (180deg=-2.01!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.0214 X(o=-0.021,f=-0.14) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.437 -6.843 -7.286 1.00 0.00 N ATOM 2 CA LEU A 1 -2.477 -6.661 -6.160 1.00 0.00 C ATOM 3 C LEU A 1 -2.575 -5.234 -5.630 1.00 0.00 C ATOM 4 O LEU A 1 -3.242 -4.382 -6.218 1.00 0.00 O ATOM 5 CB LEU A 1 -1.054 -6.927 -6.657 1.00 0.00 C ATOM 6 CG LEU A 1 -0.921 -8.398 -7.060 1.00 0.00 C ATOM 7 CD1 LEU A 1 -1.178 -8.541 -8.561 1.00 0.00 C ATOM 8 CD2 LEU A 1 0.491 -8.890 -6.736 1.00 0.00 C ATOM 0 H1 LEU A 1 -3.649 -7.855 -7.401 1.00 0.00 H new ATOM 0 H2 LEU A 1 -4.316 -6.326 -7.080 1.00 0.00 H new ATOM 0 H3 LEU A 1 -3.017 -6.475 -8.163 1.00 0.00 H new ATOM 0 HA LEU A 1 -2.719 -7.360 -5.359 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -0.828 -6.284 -7.508 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -0.333 -6.686 -5.875 1.00 0.00 H new ATOM 0 HG LEU A 1 -1.649 -8.993 -6.508 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -1.083 -9.588 -8.848 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -2.184 -8.191 -8.793 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -0.450 -7.946 -9.113 1.00 0.00 H new ATOM 0 HD21 LEU A 1 0.586 -9.937 -7.023 1.00 0.00 H new ATOM 0 HD22 LEU A 1 1.219 -8.295 -7.288 1.00 0.00 H new ATOM 0 HD23 LEU A 1 0.675 -8.789 -5.666 1.00 0.00 H new ATOM 22 N GLY A 2 -1.898 -4.984 -4.511 1.00 0.00 N ATOM 23 CA GLY A 2 -1.910 -3.657 -3.899 1.00 0.00 C ATOM 24 C GLY A 2 -0.493 -3.108 -3.768 1.00 0.00 C ATOM 25 O GLY A 2 0.026 -2.463 -4.680 1.00 0.00 O ATOM 0 H GLY A 2 -1.339 -5.676 -4.013 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.513 -2.979 -4.502 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.377 -3.709 -2.915 1.00 0.00 H new ATOM 29 N ALA A 3 0.126 -3.371 -2.620 1.00 0.00 N ATOM 30 CA ALA A 3 1.485 -2.897 -2.377 1.00 0.00 C ATOM 31 C ALA A 3 1.997 -3.397 -1.027 1.00 0.00 C ATOM 32 O ALA A 3 1.221 -3.810 -0.165 1.00 0.00 O ATOM 33 CB ALA A 3 1.528 -1.368 -2.390 1.00 0.00 C ATOM 0 H ALA A 3 -0.285 -3.903 -1.853 1.00 0.00 H new ATOM 0 HA ALA A 3 2.122 -3.287 -3.171 1.00 0.00 H new ATOM 0 HB1 ALA A 3 2.548 -1.031 -2.207 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.194 -1.003 -3.361 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.872 -0.979 -1.611 1.00 0.00 H new ATOM 39 N SER A 4 3.316 -3.351 -0.858 1.00 0.00 N ATOM 40 CA SER A 4 3.937 -3.796 0.388 1.00 0.00 C ATOM 41 C SER A 4 4.952 -2.769 0.864 1.00 0.00 C ATOM 42 O SER A 4 5.509 -2.006 0.075 1.00 0.00 O ATOM 43 CB SER A 4 4.640 -5.139 0.189 1.00 0.00 C ATOM 44 OG SER A 4 4.908 -5.723 1.458 1.00 0.00 O ATOM 0 H SER A 4 3.972 -3.013 -1.562 1.00 0.00 H new ATOM 0 HA SER A 4 3.152 -3.909 1.136 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.015 -5.805 -0.406 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.570 -4.998 -0.362 1.00 0.00 H new ATOM 0 HG SER A 4 5.357 -6.585 1.333 1.00 0.00 H new ATOM 50 N TRP A 5 5.177 -2.755 2.171 1.00 0.00 N ATOM 51 CA TRP A 5 6.115 -1.813 2.762 1.00 0.00 C ATOM 52 C TRP A 5 7.550 -2.320 2.624 1.00 0.00 C ATOM 53 O TRP A 5 7.901 -3.388 3.126 1.00 0.00 O ATOM 54 CB TRP A 5 5.785 -1.611 4.240 1.00 0.00 C ATOM 55 CG TRP A 5 6.078 -0.199 4.627 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.342 0.876 4.266 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.173 0.306 5.436 1.00 0.00 C ATOM 58 NE1 TRP A 5 5.920 2.012 4.804 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.052 1.712 5.536 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.247 -0.316 6.087 1.00 0.00 C ATOM 61 CZ2 TRP A 5 7.973 2.473 6.258 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.173 0.443 6.814 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.037 1.836 6.901 1.00 0.00 C ATOM 0 H TRP A 5 4.726 -3.381 2.838 1.00 0.00 H new ATOM 0 HA TRP A 5 6.027 -0.863 2.234 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.735 -1.839 4.424 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.372 -2.296 4.852 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.450 0.852 3.658 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.555 2.956 4.676 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.362 -1.388 6.028 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.864 3.546 6.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.997 -0.048 7.311 1.00 0.00 H new ATOM 0 HH2 TRP A 5 9.754 2.415 7.464 1.00 0.00 H new ATOM 74 N HIS A 6 8.368 -1.538 1.926 1.00 0.00 N ATOM 75 CA HIS A 6 9.769 -1.903 1.700 1.00 0.00 C ATOM 76 C HIS A 6 10.733 -0.891 2.342 1.00 0.00 C ATOM 77 O HIS A 6 11.905 -1.201 2.541 1.00 0.00 O ATOM 78 CB HIS A 6 10.053 -1.969 0.196 1.00 0.00 C ATOM 79 CG HIS A 6 10.026 -3.402 -0.271 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.916 -4.354 0.203 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.218 -4.057 -1.166 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.625 -5.519 -0.406 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.597 -5.394 -1.250 1.00 0.00 N ATOM 0 H HIS A 6 8.090 -0.650 1.507 1.00 0.00 H new ATOM 0 HA HIS A 6 9.931 -2.877 2.162 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.310 -1.386 -0.349 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.026 -1.526 -0.019 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.410 -3.604 -1.721 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.158 -6.442 -0.233 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.180 -6.121 -1.831 1.00 0.00 H new ATOM 91 N ARG A 7 10.218 0.318 2.635 1.00 0.00 N ATOM 92 CA ARG A 7 10.995 1.423 3.244 1.00 0.00 C ATOM 93 C ARG A 7 11.537 2.353 2.158 1.00 0.00 C ATOM 94 O ARG A 7 11.850 1.904 1.054 1.00 0.00 O ATOM 95 CB ARG A 7 12.185 0.952 4.101 1.00 0.00 C ATOM 96 CG ARG A 7 11.705 -0.050 5.148 1.00 0.00 C ATOM 97 CD ARG A 7 12.776 -1.120 5.375 1.00 0.00 C ATOM 98 NE ARG A 7 12.413 -1.983 6.504 1.00 0.00 N ATOM 99 CZ ARG A 7 13.234 -2.939 6.965 1.00 0.00 C ATOM 100 NH1 ARG A 7 14.410 -3.146 6.424 1.00 0.00 N ATOM 101 NH2 ARG A 7 12.856 -3.677 7.974 1.00 0.00 N ATOM 0 H ARG A 7 9.244 0.561 2.456 1.00 0.00 H new ATOM 0 HA ARG A 7 10.294 1.938 3.901 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.943 0.493 3.466 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.653 1.806 4.590 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.489 0.465 6.084 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.777 -0.517 4.819 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.893 -1.722 4.474 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.738 -0.644 5.568 1.00 0.00 H new ATOM 0 HE ARG A 7 11.507 -1.852 6.953 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.717 -2.575 5.637 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.018 -3.878 6.790 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.944 -3.524 8.404 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.473 -4.406 8.332 1.00 0.00 H new ATOM 115 N PRO A 8 11.673 3.660 2.451 1.00 0.00 N ATOM 116 CA PRO A 8 12.202 4.628 1.470 1.00 0.00 C ATOM 117 C PRO A 8 13.728 4.664 1.441 1.00 0.00 C ATOM 118 O PRO A 8 14.343 5.731 1.494 1.00 0.00 O ATOM 119 CB PRO A 8 11.650 5.943 1.987 1.00 0.00 C ATOM 120 CG PRO A 8 11.378 5.767 3.477 1.00 0.00 C ATOM 121 CD PRO A 8 11.302 4.263 3.756 1.00 0.00 C ATOM 0 HA PRO A 8 11.914 4.385 0.447 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.362 6.751 1.819 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.735 6.210 1.458 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.170 6.227 4.068 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.445 6.257 3.757 1.00 0.00 H new ATOM 0 HD2 PRO A 8 11.989 3.965 4.548 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.303 3.961 4.070 1.00 0.00 H new ATOM 129 N ASP A 9 14.330 3.486 1.359 1.00 0.00 N ATOM 130 CA ASP A 9 15.784 3.380 1.325 1.00 0.00 C ATOM 131 C ASP A 9 16.262 2.993 -0.073 1.00 0.00 C ATOM 132 O ASP A 9 15.930 1.923 -0.584 1.00 0.00 O ATOM 133 CB ASP A 9 16.267 2.329 2.332 1.00 0.00 C ATOM 134 CG ASP A 9 15.619 0.980 2.029 1.00 0.00 C ATOM 135 OD1 ASP A 9 14.415 0.948 1.842 1.00 0.00 O ATOM 136 OD2 ASP A 9 16.341 -0.003 1.990 1.00 0.00 O ATOM 0 H ASP A 9 13.838 2.594 1.315 1.00 0.00 H new ATOM 0 HA ASP A 9 16.199 4.353 1.589 1.00 0.00 H new ATOM 0 HB2 ASP A 9 17.352 2.239 2.284 1.00 0.00 H new ATOM 0 HB3 ASP A 9 16.017 2.642 3.346 1.00 0.00 H new ATOM 141 N LYS A 10 17.044 3.876 -0.684 1.00 0.00 N ATOM 142 CA LYS A 10 17.564 3.618 -2.023 1.00 0.00 C ATOM 143 C LYS A 10 18.517 2.427 -2.002 1.00 0.00 C ATOM 144 O LYS A 10 18.935 2.048 -0.920 1.00 0.00 O ATOM 145 CB LYS A 10 18.309 4.844 -2.556 1.00 0.00 C ATOM 146 CG LYS A 10 17.304 5.952 -2.874 1.00 0.00 C ATOM 147 CD LYS A 10 17.974 7.315 -2.696 1.00 0.00 C ATOM 148 CE LYS A 10 18.119 7.623 -1.205 1.00 0.00 C ATOM 149 NZ LYS A 10 19.161 8.673 -1.012 1.00 0.00 N ATOM 150 OXT LYS A 10 18.815 1.912 -3.067 1.00 0.00 O ATOM 0 H LYS A 10 17.330 4.768 -0.279 1.00 0.00 H new ATOM 0 HA LYS A 10 16.719 3.397 -2.675 1.00 0.00 H new ATOM 0 HB2 LYS A 10 19.031 5.194 -1.818 1.00 0.00 H new ATOM 0 HB3 LYS A 10 18.871 4.580 -3.452 1.00 0.00 H new ATOM 0 HG2 LYS A 10 16.940 5.845 -3.896 1.00 0.00 H new ATOM 0 HG3 LYS A 10 16.438 5.872 -2.217 1.00 0.00 H new ATOM 0 HD2 LYS A 10 18.953 7.316 -3.175 1.00 0.00 H new ATOM 0 HD3 LYS A 10 17.381 8.090 -3.182 1.00 0.00 H new ATOM 0 HE2 LYS A 10 17.166 7.962 -0.799 1.00 0.00 H new ATOM 0 HE3 LYS A 10 18.394 6.719 -0.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 19.259 8.882 0.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 20.070 8.333 -1.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 18.881 9.537 -1.518 1.00 0.00 H new TER 164 LYS A 10