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+ -109:sc= 0.0448 (180deg=-0.0888) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.564 X(o=-0.56,f=-0.31) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -1.734 -9.168 -4.747 1.00 0.00 N ATOM 2 CA LEU A 1 -1.723 -8.072 -3.737 1.00 0.00 C ATOM 3 C LEU A 1 -0.300 -7.861 -3.231 1.00 0.00 C ATOM 4 O LEU A 1 0.497 -8.798 -3.167 1.00 0.00 O ATOM 5 CB LEU A 1 -2.631 -8.450 -2.564 1.00 0.00 C ATOM 6 CG LEU A 1 -4.092 -8.224 -2.956 1.00 0.00 C ATOM 7 CD1 LEU A 1 -5.006 -8.842 -1.898 1.00 0.00 C ATOM 8 CD2 LEU A 1 -4.366 -6.721 -3.051 1.00 0.00 C ATOM 0 H1 LEU A 1 -1.904 -8.768 -5.692 1.00 0.00 H new ATOM 0 H2 LEU A 1 -0.816 -9.657 -4.738 1.00 0.00 H new ATOM 0 H3 LEU A 1 -2.489 -9.845 -4.517 1.00 0.00 H new ATOM 0 HA LEU A 1 -2.086 -7.152 -4.195 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -2.474 -9.493 -2.290 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -2.381 -7.850 -1.689 1.00 0.00 H new ATOM 0 HG LEU A 1 -4.286 -8.692 -3.921 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -6.047 -8.681 -2.178 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -4.810 -9.912 -1.828 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -4.813 -8.374 -0.932 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -5.407 -6.558 -3.330 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -4.172 -6.254 -2.085 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -3.715 -6.279 -3.805 1.00 0.00 H new ATOM 22 N GLY A 2 0.009 -6.619 -2.873 1.00 0.00 N ATOM 23 CA GLY A 2 1.340 -6.288 -2.372 1.00 0.00 C ATOM 24 C GLY A 2 1.356 -4.890 -1.765 1.00 0.00 C ATOM 25 O GLY A 2 0.431 -4.495 -1.054 1.00 0.00 O ATOM 0 H GLY A 2 -0.637 -5.831 -2.919 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.644 -7.019 -1.622 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.064 -6.345 -3.185 1.00 0.00 H new ATOM 29 N ALA A 3 2.421 -4.144 -2.054 1.00 0.00 N ATOM 30 CA ALA A 3 2.554 -2.785 -1.532 1.00 0.00 C ATOM 31 C ALA A 3 2.570 -2.798 -0.003 1.00 0.00 C ATOM 32 O ALA A 3 1.949 -1.959 0.650 1.00 0.00 O ATOM 33 CB ALA A 3 1.396 -1.908 -2.019 1.00 0.00 C ATOM 0 H ALA A 3 3.196 -4.453 -2.640 1.00 0.00 H new ATOM 0 HA ALA A 3 3.495 -2.374 -1.898 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.511 -0.900 -1.621 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.401 -1.871 -3.108 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.451 -2.329 -1.675 1.00 0.00 H new ATOM 39 N SER A 4 3.293 -3.764 0.557 1.00 0.00 N ATOM 40 CA SER A 4 3.389 -3.884 2.011 1.00 0.00 C ATOM 41 C SER A 4 4.663 -3.228 2.516 1.00 0.00 C ATOM 42 O SER A 4 5.357 -3.758 3.388 1.00 0.00 O ATOM 43 CB SER A 4 3.402 -5.350 2.430 1.00 0.00 C ATOM 44 OG SER A 4 2.143 -5.941 2.135 1.00 0.00 O ATOM 0 H SER A 4 3.815 -4.468 0.035 1.00 0.00 H new ATOM 0 HA SER A 4 2.520 -3.386 2.442 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.196 -5.881 1.906 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.613 -5.432 3.496 1.00 0.00 H new ATOM 0 HG SER A 4 2.153 -6.884 2.403 1.00 0.00 H new ATOM 50 N TRP A 5 4.966 -2.062 1.969 1.00 0.00 N ATOM 51 CA TRP A 5 6.156 -1.338 2.381 1.00 0.00 C ATOM 52 C TRP A 5 7.411 -2.147 2.053 1.00 0.00 C ATOM 53 O TRP A 5 7.355 -3.195 1.410 1.00 0.00 O ATOM 54 CB TRP A 5 6.112 -1.053 3.892 1.00 0.00 C ATOM 55 CG TRP A 5 6.640 0.317 4.161 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.047 1.466 3.777 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.856 0.692 4.860 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.830 2.531 4.191 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.960 2.101 4.867 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.871 -0.053 5.481 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.040 2.750 5.472 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.957 0.593 6.090 1.00 0.00 C ATOM 63 CH2 TRP A 5 10.042 1.991 6.085 1.00 0.00 C ATOM 0 H TRP A 5 4.412 -1.601 1.247 1.00 0.00 H new ATOM 0 HA TRP A 5 6.186 -0.393 1.838 1.00 0.00 H new ATOM 0 HB2 TRP A 5 5.089 -1.137 4.258 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.705 -1.794 4.429 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.115 1.543 3.236 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.603 3.510 4.019 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.815 -1.132 5.490 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.100 3.828 5.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.732 0.009 6.565 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.881 2.483 6.554 1.00 0.00 H new ATOM 74 N HIS A 6 8.538 -1.625 2.509 1.00 0.00 N ATOM 75 CA HIS A 6 9.840 -2.241 2.297 1.00 0.00 C ATOM 76 C HIS A 6 10.917 -1.300 2.830 1.00 0.00 C ATOM 77 O HIS A 6 11.840 -1.711 3.533 1.00 0.00 O ATOM 78 CB HIS A 6 10.083 -2.498 0.802 1.00 0.00 C ATOM 79 CG HIS A 6 10.664 -3.871 0.615 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.532 -4.180 -0.421 1.00 0.00 N ATOM 81 CD2 HIS A 6 10.505 -5.027 1.330 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.859 -5.480 -0.300 1.00 0.00 C ATOM 83 NE2 HIS A 6 11.259 -6.045 0.753 1.00 0.00 N ATOM 0 H HIS A 6 8.576 -0.755 3.041 1.00 0.00 H new ATOM 0 HA HIS A 6 9.873 -3.196 2.821 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.147 -2.410 0.251 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.762 -1.747 0.399 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.887 -5.133 2.210 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.524 -6.003 -0.971 1.00 0.00 H new ATOM 0 HE2 HIS A 6 11.337 -7.013 1.066 1.00 0.00 H new ATOM 91 N ARG A 7 10.762 -0.018 2.488 1.00 0.00 N ATOM 92 CA ARG A 7 11.690 1.032 2.924 1.00 0.00 C ATOM 93 C ARG A 7 11.483 2.291 2.073 1.00 0.00 C ATOM 94 O ARG A 7 11.023 2.203 0.934 1.00 0.00 O ATOM 95 CB ARG A 7 13.160 0.586 2.805 1.00 0.00 C ATOM 96 CG ARG A 7 13.727 0.308 4.200 1.00 0.00 C ATOM 97 CD ARG A 7 14.972 -0.579 4.093 1.00 0.00 C ATOM 98 NE ARG A 7 16.079 -0.007 4.863 1.00 0.00 N ATOM 99 CZ ARG A 7 16.079 0.018 6.204 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.080 -0.480 6.892 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.092 0.545 6.835 1.00 0.00 N ATOM 0 H ARG A 7 9.996 0.321 1.906 1.00 0.00 H new ATOM 0 HA ARG A 7 11.479 1.240 3.973 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.230 -0.310 2.188 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.747 1.360 2.311 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.981 1.247 4.692 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.973 -0.182 4.817 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.745 -1.580 4.460 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.264 -0.682 3.048 1.00 0.00 H new ATOM 0 HE ARG A 7 16.877 0.385 4.363 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.284 -0.896 6.408 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.099 -0.452 7.911 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.875 0.933 6.309 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.101 0.569 7.855 1.00 0.00 H new ATOM 115 N PRO A 8 11.819 3.477 2.608 1.00 0.00 N ATOM 116 CA PRO A 8 11.658 4.739 1.865 1.00 0.00 C ATOM 117 C PRO A 8 12.827 5.018 0.929 1.00 0.00 C ATOM 118 O PRO A 8 13.481 6.059 1.010 1.00 0.00 O ATOM 119 CB PRO A 8 11.599 5.765 2.984 1.00 0.00 C ATOM 120 CG PRO A 8 12.304 5.157 4.192 1.00 0.00 C ATOM 121 CD PRO A 8 12.372 3.643 3.970 1.00 0.00 C ATOM 0 HA PRO A 8 10.785 4.737 1.212 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.085 6.692 2.681 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.565 6.011 3.226 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.305 5.574 4.302 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.761 5.386 5.109 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.394 3.271 4.038 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.786 3.100 4.712 1.00 0.00 H new ATOM 129 N ASP A 9 13.076 4.070 0.039 1.00 0.00 N ATOM 130 CA ASP A 9 14.166 4.200 -0.924 1.00 0.00 C ATOM 131 C ASP A 9 14.021 3.156 -2.030 1.00 0.00 C ATOM 132 O ASP A 9 13.037 2.419 -2.080 1.00 0.00 O ATOM 133 CB ASP A 9 15.520 4.014 -0.227 1.00 0.00 C ATOM 134 CG ASP A 9 16.541 4.980 -0.819 1.00 0.00 C ATOM 135 OD1 ASP A 9 16.210 6.146 -0.963 1.00 0.00 O ATOM 136 OD2 ASP A 9 17.639 4.541 -1.118 1.00 0.00 O ATOM 0 H ASP A 9 12.542 3.204 -0.039 1.00 0.00 H new ATOM 0 HA ASP A 9 14.120 5.198 -1.359 1.00 0.00 H new ATOM 0 HB2 ASP A 9 15.416 4.191 0.843 1.00 0.00 H new ATOM 0 HB3 ASP A 9 15.864 2.987 -0.348 1.00 0.00 H new ATOM 141 N LYS A 10 15.015 3.103 -2.914 1.00 0.00 N ATOM 142 CA LYS A 10 14.992 2.145 -4.018 1.00 0.00 C ATOM 143 C LYS A 10 13.787 2.398 -4.920 1.00 0.00 C ATOM 144 O LYS A 10 13.232 3.482 -4.843 1.00 0.00 O ATOM 145 CB LYS A 10 14.927 0.710 -3.487 1.00 0.00 C ATOM 146 CG LYS A 10 15.709 -0.219 -4.417 1.00 0.00 C ATOM 147 CD LYS A 10 17.149 -0.353 -3.915 1.00 0.00 C ATOM 148 CE LYS A 10 17.659 -1.768 -4.196 1.00 0.00 C ATOM 149 NZ LYS A 10 17.984 -1.899 -5.644 1.00 0.00 N ATOM 150 OXT LYS A 10 13.438 1.505 -5.673 1.00 0.00 O ATOM 0 H LYS A 10 15.838 3.705 -2.889 1.00 0.00 H new ATOM 0 HA LYS A 10 15.909 2.275 -4.592 1.00 0.00 H new ATOM 0 HB2 LYS A 10 15.341 0.665 -2.480 1.00 0.00 H new ATOM 0 HB3 LYS A 10 13.889 0.384 -3.419 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.233 -1.199 -4.453 1.00 0.00 H new ATOM 0 HG3 LYS A 10 15.702 0.177 -5.433 1.00 0.00 H new ATOM 0 HD2 LYS A 10 17.787 0.380 -4.409 1.00 0.00 H new ATOM 0 HD3 LYS A 10 17.193 -0.145 -2.846 1.00 0.00 H new ATOM 0 HE2 LYS A 10 18.544 -1.974 -3.593 1.00 0.00 H new ATOM 0 HE3 LYS A 10 16.904 -2.501 -3.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 18.331 -2.860 -5.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 17.130 -1.720 -6.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 18.719 -1.209 -5.899 1.00 0.00 H new TER 164 LYS A 10