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+ -145:sc= 0.0699 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.342 X(o=-0.34,f=-0.12) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.464 -10.100 -6.294 1.00 0.00 N ATOM 2 CA LEU A 1 1.578 -9.816 -5.129 1.00 0.00 C ATOM 3 C LEU A 1 1.122 -8.360 -5.184 1.00 0.00 C ATOM 4 O LEU A 1 1.408 -7.642 -6.142 1.00 0.00 O ATOM 5 CB LEU A 1 2.351 -10.070 -3.828 1.00 0.00 C ATOM 6 CG LEU A 1 1.464 -10.827 -2.837 1.00 0.00 C ATOM 7 CD1 LEU A 1 1.507 -12.323 -3.153 1.00 0.00 C ATOM 8 CD2 LEU A 1 1.973 -10.593 -1.413 1.00 0.00 C ATOM 0 H1 LEU A 1 2.309 -11.076 -6.618 1.00 0.00 H new ATOM 0 H2 LEU A 1 2.244 -9.439 -7.067 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.458 -9.983 -6.011 1.00 0.00 H new ATOM 0 HA LEU A 1 0.705 -10.468 -5.162 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.253 -10.646 -4.037 1.00 0.00 H new ATOM 0 HB3 LEU A 1 2.671 -9.123 -3.394 1.00 0.00 H new ATOM 0 HG LEU A 1 0.439 -10.467 -2.920 1.00 0.00 H new ATOM 0 HD11 LEU A 1 0.875 -12.862 -2.447 1.00 0.00 H new ATOM 0 HD12 LEU A 1 1.144 -12.491 -4.167 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.533 -12.683 -3.070 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.341 -11.132 -0.707 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.999 -10.952 -1.330 1.00 0.00 H new ATOM 0 HD23 LEU A 1 1.942 -9.527 -1.186 1.00 0.00 H new ATOM 22 N GLY A 2 0.409 -7.936 -4.144 1.00 0.00 N ATOM 23 CA GLY A 2 -0.084 -6.563 -4.082 1.00 0.00 C ATOM 24 C GLY A 2 0.967 -5.637 -3.480 1.00 0.00 C ATOM 25 O GLY A 2 2.161 -5.932 -3.499 1.00 0.00 O ATOM 0 H GLY A 2 0.162 -8.515 -3.342 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.346 -6.221 -5.083 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.994 -6.525 -3.483 1.00 0.00 H new ATOM 29 N ALA A 3 0.505 -4.511 -2.942 1.00 0.00 N ATOM 30 CA ALA A 3 1.412 -3.541 -2.333 1.00 0.00 C ATOM 31 C ALA A 3 2.119 -4.156 -1.130 1.00 0.00 C ATOM 32 O ALA A 3 1.731 -5.215 -0.637 1.00 0.00 O ATOM 33 CB ALA A 3 0.643 -2.300 -1.879 1.00 0.00 C ATOM 0 H ALA A 3 -0.480 -4.249 -2.915 1.00 0.00 H new ATOM 0 HA ALA A 3 2.151 -3.255 -3.082 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.334 -1.588 -1.428 1.00 0.00 H new ATOM 0 HB2 ALA A 3 0.157 -1.839 -2.739 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.111 -2.587 -1.146 1.00 0.00 H new ATOM 39 N SER A 4 3.162 -3.477 -0.663 1.00 0.00 N ATOM 40 CA SER A 4 3.923 -3.961 0.485 1.00 0.00 C ATOM 41 C SER A 4 4.968 -2.936 0.902 1.00 0.00 C ATOM 42 O SER A 4 5.591 -2.283 0.066 1.00 0.00 O ATOM 43 CB SER A 4 4.620 -5.280 0.154 1.00 0.00 C ATOM 44 OG SER A 4 5.309 -5.150 -1.082 1.00 0.00 O ATOM 0 H SER A 4 3.498 -2.598 -1.057 1.00 0.00 H new ATOM 0 HA SER A 4 3.224 -4.121 1.306 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.319 -5.544 0.947 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.888 -6.086 0.093 1.00 0.00 H new ATOM 0 HG SER A 4 5.759 -5.994 -1.296 1.00 0.00 H new ATOM 50 N TRP A 5 5.142 -2.803 2.210 1.00 0.00 N ATOM 51 CA TRP A 5 6.104 -1.856 2.753 1.00 0.00 C ATOM 52 C TRP A 5 7.530 -2.360 2.546 1.00 0.00 C ATOM 53 O TRP A 5 7.862 -3.498 2.881 1.00 0.00 O ATOM 54 CB TRP A 5 5.839 -1.643 4.240 1.00 0.00 C ATOM 55 CG TRP A 5 6.100 -0.214 4.597 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.412 0.850 4.122 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.109 0.318 5.491 1.00 0.00 C ATOM 58 NE1 TRP A 5 5.939 2.004 4.677 1.00 0.00 N ATOM 59 CE2 TRP A 5 6.989 1.725 5.531 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.104 -0.287 6.265 1.00 0.00 C ATOM 61 CZ2 TRP A 5 7.836 2.507 6.319 1.00 0.00 C ATOM 62 CZ3 TRP A 5 8.959 0.492 7.062 1.00 0.00 C ATOM 63 CH2 TRP A 5 8.825 1.887 7.089 1.00 0.00 C ATOM 0 H TRP A 5 4.631 -3.338 2.912 1.00 0.00 H new ATOM 0 HA TRP A 5 5.992 -0.908 2.228 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.808 -1.905 4.477 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.478 -2.299 4.831 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.588 0.806 3.425 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.595 2.944 4.480 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.216 -1.361 6.250 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.728 3.582 6.334 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.723 0.014 7.657 1.00 0.00 H new ATOM 0 HH2 TRP A 5 9.484 2.482 7.703 1.00 0.00 H new ATOM 74 N HIS A 6 8.357 -1.497 1.967 1.00 0.00 N ATOM 75 CA HIS A 6 9.752 -1.842 1.681 1.00 0.00 C ATOM 76 C HIS A 6 10.737 -0.827 2.286 1.00 0.00 C ATOM 77 O HIS A 6 11.936 -1.096 2.354 1.00 0.00 O ATOM 78 CB HIS A 6 9.966 -1.891 0.162 1.00 0.00 C ATOM 79 CG HIS A 6 10.208 -3.309 -0.283 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.907 -3.613 -1.441 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.850 -4.516 0.266 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.947 -4.953 -1.551 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.318 -5.552 -0.537 1.00 0.00 N ATOM 0 H HIS A 6 8.090 -0.554 1.685 1.00 0.00 H new ATOM 0 HA HIS A 6 9.946 -2.815 2.133 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.093 -1.486 -0.349 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.815 -1.266 -0.113 1.00 0.00 H new ATOM 0 HD2 HIS A 6 9.291 -4.642 1.181 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.429 -5.480 -2.361 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.205 -6.554 -0.384 1.00 0.00 H new ATOM 91 N ARG A 7 10.218 0.340 2.697 1.00 0.00 N ATOM 92 CA ARG A 7 11.029 1.424 3.284 1.00 0.00 C ATOM 93 C ARG A 7 11.587 2.331 2.185 1.00 0.00 C ATOM 94 O ARG A 7 11.961 1.852 1.114 1.00 0.00 O ATOM 95 CB ARG A 7 12.211 0.917 4.128 1.00 0.00 C ATOM 96 CG ARG A 7 11.728 -0.162 5.087 1.00 0.00 C ATOM 97 CD ARG A 7 12.698 -0.271 6.265 1.00 0.00 C ATOM 98 NE ARG A 7 13.898 -1.016 5.878 1.00 0.00 N ATOM 99 CZ ARG A 7 15.023 -0.984 6.608 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.100 -0.278 7.710 1.00 0.00 N ATOM 101 NH2 ARG A 7 16.061 -1.668 6.212 1.00 0.00 N ATOM 0 H ARG A 7 9.224 0.561 2.633 1.00 0.00 H new ATOM 0 HA ARG A 7 10.353 1.970 3.942 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.990 0.518 3.478 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.653 1.742 4.686 1.00 0.00 H new ATOM 0 HG2 ARG A 7 10.728 0.078 5.447 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.659 -1.119 4.569 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.977 0.726 6.607 1.00 0.00 H new ATOM 0 HD3 ARG A 7 12.208 -0.769 7.101 1.00 0.00 H new ATOM 0 HE ARG A 7 13.878 -1.577 5.026 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.295 0.261 8.028 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.965 -0.268 8.250 1.00 0.00 H new ATOM 0 HH21 ARG A 7 16.012 -2.220 5.355 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.922 -1.651 6.759 1.00 0.00 H new ATOM 115 N PRO A 8 11.668 3.651 2.434 1.00 0.00 N ATOM 116 CA PRO A 8 12.207 4.602 1.440 1.00 0.00 C ATOM 117 C PRO A 8 13.735 4.662 1.442 1.00 0.00 C ATOM 118 O PRO A 8 14.330 5.738 1.517 1.00 0.00 O ATOM 119 CB PRO A 8 11.624 5.923 1.910 1.00 0.00 C ATOM 120 CG PRO A 8 11.321 5.779 3.399 1.00 0.00 C ATOM 121 CD PRO A 8 11.222 4.281 3.700 1.00 0.00 C ATOM 0 HA PRO A 8 11.947 4.326 0.418 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.328 6.737 1.738 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.717 6.163 1.354 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.107 6.240 3.997 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.389 6.284 3.652 1.00 0.00 H new ATOM 0 HD2 PRO A 8 11.858 3.996 4.538 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.204 3.989 3.959 1.00 0.00 H new ATOM 129 N ASP A 9 14.359 3.494 1.354 1.00 0.00 N ATOM 130 CA ASP A 9 15.821 3.412 1.341 1.00 0.00 C ATOM 131 C ASP A 9 16.410 4.054 2.596 1.00 0.00 C ATOM 132 O ASP A 9 16.469 5.277 2.716 1.00 0.00 O ATOM 133 CB ASP A 9 16.387 4.118 0.108 1.00 0.00 C ATOM 134 CG ASP A 9 17.676 3.429 -0.326 1.00 0.00 C ATOM 135 OD1 ASP A 9 17.605 2.276 -0.721 1.00 0.00 O ATOM 136 OD2 ASP A 9 18.716 4.064 -0.256 1.00 0.00 O ATOM 0 H ASP A 9 13.883 2.594 1.291 1.00 0.00 H new ATOM 0 HA ASP A 9 16.094 2.357 1.314 1.00 0.00 H new ATOM 0 HB2 ASP A 9 15.659 4.095 -0.703 1.00 0.00 H new ATOM 0 HB3 ASP A 9 16.581 5.167 0.333 1.00 0.00 H new ATOM 141 N LYS A 10 16.846 3.212 3.530 1.00 0.00 N ATOM 142 CA LYS A 10 17.431 3.703 4.777 1.00 0.00 C ATOM 143 C LYS A 10 16.421 4.549 5.544 1.00 0.00 C ATOM 144 O LYS A 10 15.846 4.038 6.492 1.00 0.00 O ATOM 145 CB LYS A 10 18.675 4.549 4.492 1.00 0.00 C ATOM 146 CG LYS A 10 19.391 4.863 5.807 1.00 0.00 C ATOM 147 CD LYS A 10 20.033 6.249 5.720 1.00 0.00 C ATOM 148 CE LYS A 10 21.121 6.377 6.788 1.00 0.00 C ATOM 149 NZ LYS A 10 20.488 6.630 8.113 1.00 0.00 N ATOM 150 OXT LYS A 10 16.235 5.697 5.173 1.00 0.00 O ATOM 0 H LYS A 10 16.807 2.196 3.450 1.00 0.00 H new ATOM 0 HA LYS A 10 17.711 2.838 5.378 1.00 0.00 H new ATOM 0 HB2 LYS A 10 19.345 4.014 3.819 1.00 0.00 H new ATOM 0 HB3 LYS A 10 18.392 5.474 3.990 1.00 0.00 H new ATOM 0 HG2 LYS A 10 18.684 4.830 6.636 1.00 0.00 H new ATOM 0 HG3 LYS A 10 20.153 4.110 6.008 1.00 0.00 H new ATOM 0 HD2 LYS A 10 20.462 6.401 4.729 1.00 0.00 H new ATOM 0 HD3 LYS A 10 19.277 7.021 5.862 1.00 0.00 H new ATOM 0 HE2 LYS A 10 21.718 5.466 6.826 1.00 0.00 H new ATOM 0 HE3 LYS A 10 21.800 7.192 6.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 21.227 6.717 8.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 19.937 7.511 8.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 19.858 5.838 8.353 1.00 0.00 H new TER 164 LYS A 10