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+ -104:sc= 0.00472 (180deg=-0.19) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc=-0.00997 X(o=-0.01,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -7.577 -3.575 -1.840 1.00 0.00 N ATOM 2 CA LEU A 1 -6.216 -4.092 -1.521 1.00 0.00 C ATOM 3 C LEU A 1 -5.229 -3.607 -2.577 1.00 0.00 C ATOM 4 O LEU A 1 -5.533 -3.587 -3.771 1.00 0.00 O ATOM 5 CB LEU A 1 -6.240 -5.622 -1.508 1.00 0.00 C ATOM 6 CG LEU A 1 -6.888 -6.113 -0.213 1.00 0.00 C ATOM 7 CD1 LEU A 1 -7.460 -7.516 -0.427 1.00 0.00 C ATOM 8 CD2 LEU A 1 -5.836 -6.157 0.899 1.00 0.00 C ATOM 0 H1 LEU A 1 -7.807 -2.786 -1.203 1.00 0.00 H new ATOM 0 H2 LEU A 1 -7.600 -3.243 -2.825 1.00 0.00 H new ATOM 0 H3 LEU A 1 -8.275 -4.335 -1.715 1.00 0.00 H new ATOM 0 HA LEU A 1 -5.909 -3.727 -0.541 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -6.796 -5.995 -2.369 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -5.226 -6.013 -1.590 1.00 0.00 H new ATOM 0 HG LEU A 1 -7.691 -5.433 0.071 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.922 -7.865 0.496 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -8.209 -7.487 -1.219 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -6.658 -8.197 -0.712 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -6.297 -6.507 1.823 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -5.033 -6.837 0.614 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -5.428 -5.158 1.053 1.00 0.00 H new ATOM 22 N GLY A 2 -4.041 -3.216 -2.124 1.00 0.00 N ATOM 23 CA GLY A 2 -3.009 -2.730 -3.037 1.00 0.00 C ATOM 24 C GLY A 2 -2.057 -1.782 -2.318 1.00 0.00 C ATOM 25 O GLY A 2 -2.174 -0.561 -2.427 1.00 0.00 O ATOM 0 H GLY A 2 -3.770 -3.225 -1.141 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.451 -3.573 -3.445 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.474 -2.217 -3.879 1.00 0.00 H new ATOM 29 N ALA A 3 -1.113 -2.358 -1.579 1.00 0.00 N ATOM 30 CA ALA A 3 -0.141 -1.556 -0.841 1.00 0.00 C ATOM 31 C ALA A 3 0.860 -2.458 -0.126 1.00 0.00 C ATOM 32 O ALA A 3 0.485 -3.447 0.504 1.00 0.00 O ATOM 33 CB ALA A 3 -0.847 -0.678 0.194 1.00 0.00 C ATOM 0 H ALA A 3 -1.000 -3.366 -1.475 1.00 0.00 H new ATOM 0 HA ALA A 3 0.385 -0.923 -1.556 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.108 -0.087 0.735 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.546 -0.011 -0.311 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.391 -1.309 0.896 1.00 0.00 H new ATOM 39 N SER A 4 2.137 -2.103 -0.228 1.00 0.00 N ATOM 40 CA SER A 4 3.187 -2.887 0.416 1.00 0.00 C ATOM 41 C SER A 4 4.378 -2.001 0.752 1.00 0.00 C ATOM 42 O SER A 4 4.767 -1.133 -0.029 1.00 0.00 O ATOM 43 CB SER A 4 3.648 -4.027 -0.495 1.00 0.00 C ATOM 44 OG SER A 4 3.401 -3.675 -1.851 1.00 0.00 O ATOM 0 H SER A 4 2.468 -1.288 -0.744 1.00 0.00 H new ATOM 0 HA SER A 4 2.777 -3.308 1.334 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.710 -4.221 -0.345 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.118 -4.946 -0.244 1.00 0.00 H new ATOM 0 HG SER A 4 3.697 -4.403 -2.437 1.00 0.00 H new ATOM 50 N TRP A 5 4.946 -2.227 1.932 1.00 0.00 N ATOM 51 CA TRP A 5 6.084 -1.437 2.373 1.00 0.00 C ATOM 52 C TRP A 5 7.366 -2.262 2.383 1.00 0.00 C ATOM 53 O TRP A 5 7.343 -3.487 2.501 1.00 0.00 O ATOM 54 CB TRP A 5 5.841 -0.888 3.780 1.00 0.00 C ATOM 55 CG TRP A 5 6.463 0.461 3.885 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.018 1.561 3.247 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.635 0.863 4.642 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.844 2.625 3.566 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.858 2.243 4.427 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.515 0.171 5.487 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.923 2.912 5.033 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.586 0.838 6.099 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.791 2.206 5.872 1.00 0.00 C ATOM 0 H TRP A 5 4.640 -2.942 2.591 1.00 0.00 H new ATOM 0 HA TRP A 5 6.198 -0.615 1.667 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.772 -0.827 3.981 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.268 -1.559 4.525 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.159 1.605 2.594 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.721 3.573 3.211 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.367 -0.883 5.668 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.075 3.966 4.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.256 0.295 6.749 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.618 2.714 6.345 1.00 0.00 H new ATOM 74 N HIS A 6 8.484 -1.556 2.271 1.00 0.00 N ATOM 75 CA HIS A 6 9.799 -2.187 2.277 1.00 0.00 C ATOM 76 C HIS A 6 10.815 -1.224 2.885 1.00 0.00 C ATOM 77 O HIS A 6 11.580 -1.584 3.780 1.00 0.00 O ATOM 78 CB HIS A 6 10.226 -2.555 0.845 1.00 0.00 C ATOM 79 CG HIS A 6 10.348 -4.051 0.714 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.567 -4.678 0.508 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.412 -5.054 0.756 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.334 -6.001 0.435 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.037 -6.285 0.580 1.00 0.00 N ATOM 0 H HIS A 6 8.507 -0.541 2.174 1.00 0.00 H new ATOM 0 HA HIS A 6 9.753 -3.100 2.871 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.495 -2.177 0.130 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.179 -2.082 0.607 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.352 -4.910 0.903 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.103 -6.743 0.278 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.599 -7.206 0.565 1.00 0.00 H new ATOM 91 N ARG A 7 10.797 0.010 2.387 1.00 0.00 N ATOM 92 CA ARG A 7 11.703 1.049 2.878 1.00 0.00 C ATOM 93 C ARG A 7 11.523 2.329 2.052 1.00 0.00 C ATOM 94 O ARG A 7 11.064 2.276 0.911 1.00 0.00 O ATOM 95 CB ARG A 7 13.169 0.592 2.794 1.00 0.00 C ATOM 96 CG ARG A 7 13.722 0.369 4.204 1.00 0.00 C ATOM 97 CD ARG A 7 15.022 -0.432 4.127 1.00 0.00 C ATOM 98 NE ARG A 7 15.880 -0.137 5.278 1.00 0.00 N ATOM 99 CZ ARG A 7 15.608 -0.601 6.507 1.00 0.00 C ATOM 100 NH1 ARG A 7 14.554 -1.348 6.734 1.00 0.00 N ATOM 101 NH2 ARG A 7 16.407 -0.304 7.495 1.00 0.00 N ATOM 0 H ARG A 7 10.167 0.316 1.645 1.00 0.00 H new ATOM 0 HA ARG A 7 11.459 1.243 3.922 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.240 -0.329 2.215 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.765 1.342 2.274 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.903 1.328 4.690 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.991 -0.164 4.812 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.797 -1.498 4.098 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.549 -0.192 3.203 1.00 0.00 H new ATOM 0 HE ARG A 7 16.710 0.439 5.140 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.923 -1.586 5.969 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.365 -1.691 7.676 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.229 0.276 7.329 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.209 -0.652 8.433 1.00 0.00 H new ATOM 115 N PRO A 8 11.881 3.495 2.614 1.00 0.00 N ATOM 116 CA PRO A 8 11.746 4.778 1.902 1.00 0.00 C ATOM 117 C PRO A 8 12.920 5.056 0.971 1.00 0.00 C ATOM 118 O PRO A 8 13.596 6.080 1.079 1.00 0.00 O ATOM 119 CB PRO A 8 11.706 5.779 3.043 1.00 0.00 C ATOM 120 CG PRO A 8 12.399 5.128 4.237 1.00 0.00 C ATOM 121 CD PRO A 8 12.437 3.617 3.979 1.00 0.00 C ATOM 0 HA PRO A 8 10.873 4.808 1.250 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.211 6.703 2.762 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.677 6.040 3.290 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.408 5.522 4.357 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.860 5.346 5.159 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.452 3.224 4.037 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.840 3.069 4.708 1.00 0.00 H new ATOM 129 N ASP A 9 13.149 4.127 0.056 1.00 0.00 N ATOM 130 CA ASP A 9 14.241 4.262 -0.904 1.00 0.00 C ATOM 131 C ASP A 9 13.831 3.698 -2.261 1.00 0.00 C ATOM 132 O ASP A 9 13.441 2.536 -2.375 1.00 0.00 O ATOM 133 CB ASP A 9 15.483 3.519 -0.411 1.00 0.00 C ATOM 134 CG ASP A 9 16.731 4.156 -1.014 1.00 0.00 C ATOM 135 OD1 ASP A 9 16.899 5.353 -0.848 1.00 0.00 O ATOM 136 OD2 ASP A 9 17.499 3.438 -1.633 1.00 0.00 O ATOM 0 H ASP A 9 12.598 3.274 -0.045 1.00 0.00 H new ATOM 0 HA ASP A 9 14.470 5.323 -1.005 1.00 0.00 H new ATOM 0 HB2 ASP A 9 15.533 3.555 0.677 1.00 0.00 H new ATOM 0 HB3 ASP A 9 15.426 2.468 -0.693 1.00 0.00 H new ATOM 141 N LYS A 10 13.924 4.538 -3.290 1.00 0.00 N ATOM 142 CA LYS A 10 13.562 4.120 -4.644 1.00 0.00 C ATOM 143 C LYS A 10 12.094 3.703 -4.699 1.00 0.00 C ATOM 144 O LYS A 10 11.288 4.502 -5.148 1.00 0.00 O ATOM 145 CB LYS A 10 14.441 2.946 -5.097 1.00 0.00 C ATOM 146 CG LYS A 10 14.873 3.153 -6.551 1.00 0.00 C ATOM 147 CD LYS A 10 16.211 3.894 -6.585 1.00 0.00 C ATOM 148 CE LYS A 10 17.349 2.907 -6.320 1.00 0.00 C ATOM 149 NZ LYS A 10 18.625 3.462 -6.854 1.00 0.00 N ATOM 150 OXT LYS A 10 11.798 2.591 -4.292 1.00 0.00 O ATOM 0 H LYS A 10 14.244 5.504 -3.214 1.00 0.00 H new ATOM 0 HA LYS A 10 13.721 4.966 -5.313 1.00 0.00 H new ATOM 0 HB2 LYS A 10 15.318 2.868 -4.455 1.00 0.00 H new ATOM 0 HB3 LYS A 10 13.891 2.010 -5.001 1.00 0.00 H new ATOM 0 HG2 LYS A 10 14.965 2.191 -7.055 1.00 0.00 H new ATOM 0 HG3 LYS A 10 14.116 3.723 -7.089 1.00 0.00 H new ATOM 0 HD2 LYS A 10 16.349 4.372 -7.555 1.00 0.00 H new ATOM 0 HD3 LYS A 10 16.220 4.685 -5.835 1.00 0.00 H new ATOM 0 HE2 LYS A 10 17.441 2.721 -5.250 1.00 0.00 H new ATOM 0 HE3 LYS A 10 17.131 1.949 -6.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 19.398 2.790 -6.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 18.534 3.618 -7.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 18.834 4.366 -6.383 1.00 0.00 H new TER 164 LYS A 10