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+ -149:sc= -0.259 (180deg=-1.49!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -1.436 -3.904 -8.342 1.00 0.00 N ATOM 2 CA LEU A 1 -2.542 -4.234 -7.400 1.00 0.00 C ATOM 3 C LEU A 1 -1.958 -4.618 -6.046 1.00 0.00 C ATOM 4 O LEU A 1 -2.376 -4.110 -5.006 1.00 0.00 O ATOM 5 CB LEU A 1 -3.354 -5.406 -7.955 1.00 0.00 C ATOM 6 CG LEU A 1 -4.315 -4.900 -9.034 1.00 0.00 C ATOM 7 CD1 LEU A 1 -3.672 -5.066 -10.412 1.00 0.00 C ATOM 8 CD2 LEU A 1 -5.614 -5.707 -8.978 1.00 0.00 C ATOM 0 H1 LEU A 1 -1.760 -3.185 -9.020 1.00 0.00 H new ATOM 0 H2 LEU A 1 -0.624 -3.535 -7.808 1.00 0.00 H new ATOM 0 H3 LEU A 1 -1.151 -4.762 -8.857 1.00 0.00 H new ATOM 0 HA LEU A 1 -3.191 -3.366 -7.284 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -2.686 -6.159 -8.373 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -3.913 -5.887 -7.152 1.00 0.00 H new ATOM 0 HG LEU A 1 -4.532 -3.846 -8.860 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -4.357 -4.705 -11.179 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -2.746 -4.492 -10.453 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.453 -6.119 -10.587 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -6.299 -5.348 -9.746 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -5.395 -6.761 -9.151 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -6.074 -5.588 -7.997 1.00 0.00 H new ATOM 22 N GLY A 2 -0.984 -5.523 -6.072 1.00 0.00 N ATOM 23 CA GLY A 2 -0.343 -5.973 -4.840 1.00 0.00 C ATOM 24 C GLY A 2 0.914 -5.159 -4.558 1.00 0.00 C ATOM 25 O GLY A 2 1.873 -5.182 -5.330 1.00 0.00 O ATOM 0 H GLY A 2 -0.624 -5.955 -6.923 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.039 -5.877 -4.006 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.087 -7.029 -4.922 1.00 0.00 H new ATOM 29 N ALA A 3 0.899 -4.438 -3.442 1.00 0.00 N ATOM 30 CA ALA A 3 2.045 -3.618 -3.059 1.00 0.00 C ATOM 31 C ALA A 3 2.341 -3.780 -1.576 1.00 0.00 C ATOM 32 O ALA A 3 1.627 -4.482 -0.858 1.00 0.00 O ATOM 33 CB ALA A 3 1.773 -2.141 -3.347 1.00 0.00 C ATOM 0 H ALA A 3 0.114 -4.404 -2.791 1.00 0.00 H new ATOM 0 HA ALA A 3 2.902 -3.950 -3.644 1.00 0.00 H new ATOM 0 HB1 ALA A 3 2.639 -1.548 -3.054 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.584 -2.007 -4.412 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.901 -1.814 -2.780 1.00 0.00 H new ATOM 39 N SER A 4 3.400 -3.120 -1.119 1.00 0.00 N ATOM 40 CA SER A 4 3.781 -3.193 0.288 1.00 0.00 C ATOM 41 C SER A 4 4.996 -2.327 0.562 1.00 0.00 C ATOM 42 O SER A 4 5.756 -1.979 -0.341 1.00 0.00 O ATOM 43 CB SER A 4 4.089 -4.636 0.692 1.00 0.00 C ATOM 44 OG SER A 4 3.816 -4.802 2.078 1.00 0.00 O ATOM 0 H SER A 4 4.005 -2.534 -1.695 1.00 0.00 H new ATOM 0 HA SER A 4 2.940 -2.827 0.877 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.485 -5.328 0.105 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.133 -4.869 0.484 1.00 0.00 H new ATOM 0 HG SER A 4 4.010 -5.726 2.341 1.00 0.00 H new ATOM 50 N TRP A 5 5.148 -1.967 1.827 1.00 0.00 N ATOM 51 CA TRP A 5 6.251 -1.118 2.239 1.00 0.00 C ATOM 52 C TRP A 5 7.461 -1.930 2.689 1.00 0.00 C ATOM 53 O TRP A 5 7.378 -2.749 3.603 1.00 0.00 O ATOM 54 CB TRP A 5 5.819 -0.218 3.390 1.00 0.00 C ATOM 55 CG TRP A 5 6.634 1.021 3.351 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.485 2.008 2.447 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.729 1.409 4.218 1.00 0.00 C ATOM 58 NE1 TRP A 5 7.425 2.993 2.707 1.00 0.00 N ATOM 59 CE2 TRP A 5 8.216 2.666 3.795 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.336 0.795 5.324 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.278 3.293 4.451 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.402 1.420 5.985 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.873 2.667 5.551 1.00 0.00 C ATOM 0 H TRP A 5 4.523 -2.249 2.582 1.00 0.00 H new ATOM 0 HA TRP A 5 6.534 -0.522 1.371 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.759 0.023 3.305 1.00 0.00 H new ATOM 0 HB3 TRP A 5 5.954 -0.730 4.343 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.755 2.029 1.652 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.522 3.851 2.165 1.00 0.00 H new ATOM 0 HE3 TRP A 5 7.980 -0.165 5.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.637 4.253 4.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.864 0.938 6.834 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.694 3.144 6.065 1.00 0.00 H new ATOM 74 N HIS A 6 8.592 -1.665 2.042 1.00 0.00 N ATOM 75 CA HIS A 6 9.839 -2.344 2.378 1.00 0.00 C ATOM 76 C HIS A 6 10.854 -1.337 2.918 1.00 0.00 C ATOM 77 O HIS A 6 11.666 -1.658 3.785 1.00 0.00 O ATOM 78 CB HIS A 6 10.424 -3.041 1.145 1.00 0.00 C ATOM 79 CG HIS A 6 10.001 -4.485 1.132 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.763 -5.483 1.719 1.00 0.00 N ATOM 81 CD2 HIS A 6 8.900 -5.113 0.608 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.114 -6.647 1.536 1.00 0.00 C ATOM 83 NE2 HIS A 6 8.973 -6.479 0.864 1.00 0.00 N ATOM 0 H HIS A 6 8.671 -0.987 1.284 1.00 0.00 H new ATOM 0 HA HIS A 6 9.625 -3.093 3.141 1.00 0.00 H new ATOM 0 HB2 HIS A 6 10.082 -2.543 0.237 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.512 -2.970 1.157 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.098 -4.622 0.077 1.00 0.00 H new ATOM 0 HE1 HIS A 6 10.473 -7.602 1.890 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.300 -7.197 0.596 1.00 0.00 H new ATOM 91 N ARG A 7 10.795 -0.113 2.394 1.00 0.00 N ATOM 92 CA ARG A 7 11.709 0.938 2.827 1.00 0.00 C ATOM 93 C ARG A 7 11.386 2.252 2.106 1.00 0.00 C ATOM 94 O ARG A 7 10.711 2.250 1.077 1.00 0.00 O ATOM 95 CB ARG A 7 13.162 0.539 2.533 1.00 0.00 C ATOM 96 CG ARG A 7 13.892 0.259 3.848 1.00 0.00 C ATOM 97 CD ARG A 7 15.100 -0.650 3.592 1.00 0.00 C ATOM 98 NE ARG A 7 16.281 -0.155 4.306 1.00 0.00 N ATOM 99 CZ ARG A 7 16.422 -0.292 5.633 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.500 -0.878 6.359 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.498 0.166 6.212 1.00 0.00 N ATOM 0 H ARG A 7 10.129 0.172 1.675 1.00 0.00 H new ATOM 0 HA ARG A 7 11.587 1.076 3.901 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.185 -0.346 1.897 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.666 1.337 1.988 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.220 1.196 4.298 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.213 -0.215 4.557 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.872 -1.666 3.916 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.308 -0.695 2.523 1.00 0.00 H new ATOM 0 HE ARG A 7 17.019 0.309 3.777 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.656 -1.240 5.916 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.627 -0.972 7.367 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.221 0.623 5.656 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.616 0.067 7.220 1.00 0.00 H new ATOM 115 N PRO A 8 11.864 3.392 2.633 1.00 0.00 N ATOM 116 CA PRO A 8 11.608 4.706 2.013 1.00 0.00 C ATOM 117 C PRO A 8 12.559 5.010 0.860 1.00 0.00 C ATOM 118 O PRO A 8 13.242 6.035 0.846 1.00 0.00 O ATOM 119 CB PRO A 8 11.841 5.661 3.170 1.00 0.00 C ATOM 120 CG PRO A 8 12.764 4.954 4.158 1.00 0.00 C ATOM 121 CD PRO A 8 12.678 3.452 3.869 1.00 0.00 C ATOM 0 HA PRO A 8 10.615 4.771 1.568 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.292 6.589 2.818 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.897 5.926 3.647 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.789 5.308 4.047 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.463 5.166 5.184 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.665 3.013 3.723 1.00 0.00 H new ATOM 0 HD3 PRO A 8 12.206 2.910 4.689 1.00 0.00 H new ATOM 129 N ASP A 9 12.591 4.104 -0.106 1.00 0.00 N ATOM 130 CA ASP A 9 13.457 4.271 -1.270 1.00 0.00 C ATOM 131 C ASP A 9 12.627 4.623 -2.505 1.00 0.00 C ATOM 132 O ASP A 9 12.566 3.866 -3.474 1.00 0.00 O ATOM 133 CB ASP A 9 14.247 2.986 -1.538 1.00 0.00 C ATOM 134 CG ASP A 9 15.143 2.682 -0.342 1.00 0.00 C ATOM 135 OD1 ASP A 9 15.915 3.549 0.030 1.00 0.00 O ATOM 136 OD2 ASP A 9 15.044 1.585 0.183 1.00 0.00 O ATOM 0 H ASP A 9 12.033 3.250 -0.110 1.00 0.00 H new ATOM 0 HA ASP A 9 14.154 5.083 -1.062 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.563 2.156 -1.714 1.00 0.00 H new ATOM 0 HB3 ASP A 9 14.850 3.098 -2.439 1.00 0.00 H new ATOM 141 N LYS A 10 11.986 5.787 -2.457 1.00 0.00 N ATOM 142 CA LYS A 10 11.162 6.234 -3.576 1.00 0.00 C ATOM 143 C LYS A 10 11.839 7.385 -4.313 1.00 0.00 C ATOM 144 O LYS A 10 11.223 7.931 -5.214 1.00 0.00 O ATOM 145 CB LYS A 10 9.790 6.698 -3.083 1.00 0.00 C ATOM 146 CG LYS A 10 8.748 6.464 -4.177 1.00 0.00 C ATOM 147 CD LYS A 10 8.289 5.005 -4.142 1.00 0.00 C ATOM 148 CE LYS A 10 7.326 4.746 -5.302 1.00 0.00 C ATOM 149 NZ LYS A 10 8.096 4.298 -6.496 1.00 0.00 N ATOM 150 OXT LYS A 10 12.964 7.703 -3.967 1.00 0.00 O ATOM 0 H LYS A 10 12.020 6.431 -1.666 1.00 0.00 H new ATOM 0 HA LYS A 10 11.037 5.391 -4.255 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.513 6.154 -2.180 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.825 7.755 -2.820 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.896 7.128 -4.030 1.00 0.00 H new ATOM 0 HG3 LYS A 10 9.171 6.700 -5.153 1.00 0.00 H new ATOM 0 HD2 LYS A 10 9.150 4.340 -4.214 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.798 4.790 -3.193 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.597 3.987 -5.020 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.768 5.653 -5.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 7.442 4.122 -7.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.776 5.037 -6.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 8.609 3.422 -6.270 1.00 0.00 H new TER 164 LYS A 10