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= -0.352 (180deg=-1.85!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.364 X(o=-0.36,f=-0.16) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -6.211 -0.775 -2.210 1.00 0.00 N ATOM 2 CA LEU A 1 -5.981 -0.826 -0.737 1.00 0.00 C ATOM 3 C LEU A 1 -5.051 -1.988 -0.403 1.00 0.00 C ATOM 4 O LEU A 1 -5.169 -2.613 0.651 1.00 0.00 O ATOM 5 CB LEU A 1 -7.319 -1.015 -0.012 1.00 0.00 C ATOM 6 CG LEU A 1 -8.030 -2.274 -0.543 1.00 0.00 C ATOM 7 CD1 LEU A 1 -8.039 -3.361 0.537 1.00 0.00 C ATOM 8 CD2 LEU A 1 -9.473 -1.926 -0.924 1.00 0.00 C ATOM 0 H1 LEU A 1 -7.162 -0.398 -2.400 1.00 0.00 H new ATOM 0 H2 LEU A 1 -5.499 -0.158 -2.651 1.00 0.00 H new ATOM 0 H3 LEU A 1 -6.133 -1.733 -2.607 1.00 0.00 H new ATOM 0 HA LEU A 1 -5.523 0.108 -0.412 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -7.151 -1.107 1.061 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -7.951 -0.139 -0.162 1.00 0.00 H new ATOM 0 HG LEU A 1 -7.498 -2.641 -1.420 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -8.543 -4.249 0.155 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -7.014 -3.614 0.807 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -8.566 -2.995 1.418 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -9.975 -2.817 -1.300 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -10.002 -1.554 -0.046 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -9.470 -1.158 -1.698 1.00 0.00 H new ATOM 22 N GLY A 2 -4.125 -2.272 -1.314 1.00 0.00 N ATOM 23 CA GLY A 2 -3.176 -3.363 -1.109 1.00 0.00 C ATOM 24 C GLY A 2 -1.756 -2.827 -0.969 1.00 0.00 C ATOM 25 O GLY A 2 -1.411 -2.193 0.029 1.00 0.00 O ATOM 0 H GLY A 2 -4.011 -1.768 -2.193 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.448 -3.924 -0.215 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.226 -4.057 -1.948 1.00 0.00 H new ATOM 29 N ALA A 3 -0.934 -3.089 -1.984 1.00 0.00 N ATOM 30 CA ALA A 3 0.454 -2.630 -1.969 1.00 0.00 C ATOM 31 C ALA A 3 1.200 -3.228 -0.780 1.00 0.00 C ATOM 32 O ALA A 3 0.659 -4.044 -0.035 1.00 0.00 O ATOM 33 CB ALA A 3 0.515 -1.103 -1.880 1.00 0.00 C ATOM 0 H ALA A 3 -1.201 -3.611 -2.819 1.00 0.00 H new ATOM 0 HA ALA A 3 0.925 -2.957 -2.896 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.556 -0.780 -1.870 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.009 -0.668 -2.742 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.024 -0.772 -0.965 1.00 0.00 H new ATOM 39 N SER A 4 2.451 -2.809 -0.610 1.00 0.00 N ATOM 40 CA SER A 4 3.266 -3.307 0.495 1.00 0.00 C ATOM 41 C SER A 4 4.411 -2.348 0.790 1.00 0.00 C ATOM 42 O SER A 4 4.809 -1.548 -0.058 1.00 0.00 O ATOM 43 CB SER A 4 3.838 -4.688 0.163 1.00 0.00 C ATOM 44 OG SER A 4 3.776 -5.511 1.320 1.00 0.00 O ATOM 0 H SER A 4 2.919 -2.134 -1.215 1.00 0.00 H new ATOM 0 HA SER A 4 2.626 -3.385 1.374 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.274 -5.142 -0.651 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.869 -4.595 -0.177 1.00 0.00 H new ATOM 0 HG SER A 4 4.140 -6.397 1.111 1.00 0.00 H new ATOM 50 N TRP A 5 4.926 -2.434 2.009 1.00 0.00 N ATOM 51 CA TRP A 5 6.018 -1.569 2.427 1.00 0.00 C ATOM 52 C TRP A 5 7.347 -2.315 2.403 1.00 0.00 C ATOM 53 O TRP A 5 7.401 -3.535 2.552 1.00 0.00 O ATOM 54 CB TRP A 5 5.766 -1.055 3.843 1.00 0.00 C ATOM 55 CG TRP A 5 6.334 0.315 3.979 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.808 1.425 3.423 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.524 0.733 4.698 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.603 2.509 3.758 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.675 2.131 4.545 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.476 0.040 5.460 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.739 2.816 5.132 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.546 0.724 6.052 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.678 2.110 5.889 1.00 0.00 C ATOM 0 H TRP A 5 4.607 -3.090 2.721 1.00 0.00 H new ATOM 0 HA TRP A 5 6.067 -0.733 1.729 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.696 -1.040 4.051 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.223 -1.724 4.572 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.915 1.463 2.817 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.420 3.467 3.461 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.384 -1.028 5.591 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.836 3.884 5.002 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.273 0.180 6.637 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.505 2.632 6.348 1.00 0.00 H new ATOM 74 N HIS A 6 8.419 -1.553 2.224 1.00 0.00 N ATOM 75 CA HIS A 6 9.763 -2.123 2.189 1.00 0.00 C ATOM 76 C HIS A 6 10.746 -1.164 2.856 1.00 0.00 C ATOM 77 O HIS A 6 11.470 -1.534 3.781 1.00 0.00 O ATOM 78 CB HIS A 6 10.201 -2.383 0.737 1.00 0.00 C ATOM 79 CG HIS A 6 10.557 -3.837 0.561 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.595 -4.251 -0.258 1.00 0.00 N ATOM 81 CD2 HIS A 6 10.020 -4.980 1.096 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.649 -5.594 -0.194 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.711 -6.090 0.618 1.00 0.00 N ATOM 0 H HIS A 6 8.386 -0.541 2.101 1.00 0.00 H new ATOM 0 HA HIS A 6 9.754 -3.071 2.728 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.398 -2.111 0.052 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.058 -1.757 0.489 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.188 -5.014 1.783 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.364 -6.198 -0.733 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.538 -7.071 0.840 1.00 0.00 H new ATOM 91 N ARG A 7 10.755 0.077 2.372 1.00 0.00 N ATOM 92 CA ARG A 7 11.641 1.113 2.913 1.00 0.00 C ATOM 93 C ARG A 7 11.585 2.367 2.031 1.00 0.00 C ATOM 94 O ARG A 7 11.283 2.276 0.841 1.00 0.00 O ATOM 95 CB ARG A 7 13.096 0.616 2.987 1.00 0.00 C ATOM 96 CG ARG A 7 13.445 0.255 4.434 1.00 0.00 C ATOM 97 CD ARG A 7 14.364 -0.970 4.461 1.00 0.00 C ATOM 98 NE ARG A 7 15.508 -0.790 3.558 1.00 0.00 N ATOM 99 CZ ARG A 7 15.569 -1.348 2.338 1.00 0.00 C ATOM 100 NH1 ARG A 7 14.579 -2.056 1.851 1.00 0.00 N ATOM 101 NH2 ARG A 7 16.639 -1.169 1.611 1.00 0.00 N ATOM 0 H ARG A 7 10.160 0.392 1.606 1.00 0.00 H new ATOM 0 HA ARG A 7 11.299 1.351 3.920 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.227 -0.254 2.343 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.773 1.388 2.621 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.935 1.099 4.920 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.534 0.049 4.996 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.721 -1.139 5.477 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.802 -1.857 4.169 1.00 0.00 H new ATOM 0 HE ARG A 7 16.291 -0.216 3.871 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.732 -2.196 2.402 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.655 -2.467 0.921 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.413 -0.612 1.972 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.700 -1.586 0.682 1.00 0.00 H new ATOM 115 N PRO A 8 11.873 3.552 2.597 1.00 0.00 N ATOM 116 CA PRO A 8 11.845 4.809 1.828 1.00 0.00 C ATOM 117 C PRO A 8 13.145 5.066 1.076 1.00 0.00 C ATOM 118 O PRO A 8 13.786 6.105 1.238 1.00 0.00 O ATOM 119 CB PRO A 8 11.637 5.846 2.918 1.00 0.00 C ATOM 120 CG PRO A 8 12.149 5.240 4.222 1.00 0.00 C ATOM 121 CD PRO A 8 12.240 3.723 4.021 1.00 0.00 C ATOM 0 HA PRO A 8 11.080 4.810 1.052 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.175 6.764 2.683 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.582 6.108 3.004 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.125 5.652 4.479 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.476 5.478 5.046 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.243 3.348 4.227 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.558 3.187 4.681 1.00 0.00 H new ATOM 129 N ASP A 9 13.523 4.102 0.252 1.00 0.00 N ATOM 130 CA ASP A 9 14.749 4.216 -0.533 1.00 0.00 C ATOM 131 C ASP A 9 14.543 5.169 -1.706 1.00 0.00 C ATOM 132 O ASP A 9 14.247 4.748 -2.824 1.00 0.00 O ATOM 133 CB ASP A 9 15.173 2.848 -1.071 1.00 0.00 C ATOM 134 CG ASP A 9 16.051 2.145 -0.041 1.00 0.00 C ATOM 135 OD1 ASP A 9 17.255 2.339 -0.087 1.00 0.00 O ATOM 136 OD2 ASP A 9 15.507 1.422 0.777 1.00 0.00 O ATOM 0 H ASP A 9 13.005 3.236 0.107 1.00 0.00 H new ATOM 0 HA ASP A 9 15.530 4.605 0.120 1.00 0.00 H new ATOM 0 HB2 ASP A 9 14.293 2.242 -1.288 1.00 0.00 H new ATOM 0 HB3 ASP A 9 15.717 2.967 -2.008 1.00 0.00 H new ATOM 141 N LYS A 10 14.705 6.463 -1.436 1.00 0.00 N ATOM 142 CA LYS A 10 14.535 7.474 -2.476 1.00 0.00 C ATOM 143 C LYS A 10 15.883 8.085 -2.847 1.00 0.00 C ATOM 144 O LYS A 10 16.657 8.357 -1.943 1.00 0.00 O ATOM 145 CB LYS A 10 13.596 8.585 -1.995 1.00 0.00 C ATOM 146 CG LYS A 10 12.730 9.067 -3.161 1.00 0.00 C ATOM 147 CD LYS A 10 11.600 8.062 -3.407 1.00 0.00 C ATOM 148 CE LYS A 10 10.331 8.809 -3.822 1.00 0.00 C ATOM 149 NZ LYS A 10 9.564 7.980 -4.793 1.00 0.00 N ATOM 150 OXT LYS A 10 16.122 8.272 -4.029 1.00 0.00 O ATOM 0 H LYS A 10 14.951 6.832 -0.518 1.00 0.00 H new ATOM 0 HA LYS A 10 14.102 6.990 -3.351 1.00 0.00 H new ATOM 0 HB2 LYS A 10 12.964 8.216 -1.188 1.00 0.00 H new ATOM 0 HB3 LYS A 10 14.176 9.415 -1.592 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.315 10.050 -2.938 1.00 0.00 H new ATOM 0 HG3 LYS A 10 13.338 9.174 -4.059 1.00 0.00 H new ATOM 0 HD2 LYS A 10 11.890 7.357 -4.186 1.00 0.00 H new ATOM 0 HD3 LYS A 10 11.413 7.481 -2.504 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.719 9.023 -2.946 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.591 9.768 -4.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.701 8.486 -5.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.150 7.798 -5.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.305 7.076 -4.349 1.00 0.00 H new TER 164 LYS A 10