USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) 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 -0.561 -1.089 -8.224 1.00 0.00 N ATOM 2 CA LEU A 1 -0.702 -1.610 -6.835 1.00 0.00 C ATOM 3 C LEU A 1 0.277 -0.882 -5.919 1.00 0.00 C ATOM 4 O LEU A 1 1.493 -1.015 -6.054 1.00 0.00 O ATOM 5 CB LEU A 1 -0.398 -3.110 -6.820 1.00 0.00 C ATOM 6 CG LEU A 1 -1.290 -3.802 -5.787 1.00 0.00 C ATOM 7 CD1 LEU A 1 -2.728 -3.852 -6.306 1.00 0.00 C ATOM 8 CD2 LEU A 1 -0.784 -5.225 -5.548 1.00 0.00 C ATOM 0 H1 LEU A 1 -1.228 -1.584 -8.850 1.00 0.00 H new ATOM 0 H2 LEU A 1 -0.768 -0.070 -8.235 1.00 0.00 H new ATOM 0 H3 LEU A 1 0.411 -1.249 -8.558 1.00 0.00 H new ATOM 0 HA LEU A 1 -1.720 -1.443 -6.484 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -0.570 -3.536 -7.808 1.00 0.00 H new ATOM 0 HB3 LEU A 1 0.652 -3.277 -6.579 1.00 0.00 H new ATOM 0 HG LEU A 1 -1.261 -3.244 -4.851 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -3.363 -4.345 -5.570 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -3.089 -2.838 -6.476 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -2.758 -4.409 -7.242 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -1.419 -5.718 -4.812 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -0.812 -5.783 -6.484 1.00 0.00 H new ATOM 0 HD23 LEU A 1 0.240 -5.189 -5.177 1.00 0.00 H new ATOM 22 N GLY A 2 -0.269 -0.109 -4.984 1.00 0.00 N ATOM 23 CA GLY A 2 0.563 0.639 -4.047 1.00 0.00 C ATOM 24 C GLY A 2 0.477 0.036 -2.649 1.00 0.00 C ATOM 25 O GLY A 2 -0.072 0.643 -1.729 1.00 0.00 O ATOM 0 H GLY A 2 -1.273 0.015 -4.856 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.598 0.633 -4.388 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.242 1.680 -4.020 1.00 0.00 H new ATOM 29 N ALA A 3 1.027 -1.166 -2.499 1.00 0.00 N ATOM 30 CA ALA A 3 1.007 -1.846 -1.207 1.00 0.00 C ATOM 31 C ALA A 3 2.384 -2.415 -0.882 1.00 0.00 C ATOM 32 O ALA A 3 3.360 -2.161 -1.588 1.00 0.00 O ATOM 33 CB ALA A 3 -0.014 -2.985 -1.215 1.00 0.00 C ATOM 0 H ALA A 3 1.487 -1.685 -3.247 1.00 0.00 H new ATOM 0 HA ALA A 3 0.728 -1.115 -0.448 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.015 -3.480 -0.244 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.006 -2.583 -1.418 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.251 -3.705 -1.989 1.00 0.00 H new ATOM 39 N SER A 4 2.447 -3.188 0.200 1.00 0.00 N ATOM 40 CA SER A 4 3.707 -3.796 0.626 1.00 0.00 C ATOM 41 C SER A 4 4.715 -2.720 0.999 1.00 0.00 C ATOM 42 O SER A 4 5.066 -1.862 0.188 1.00 0.00 O ATOM 43 CB SER A 4 4.293 -4.675 -0.481 1.00 0.00 C ATOM 44 OG SER A 4 4.954 -5.790 0.106 1.00 0.00 O ATOM 0 H SER A 4 1.648 -3.407 0.794 1.00 0.00 H new ATOM 0 HA SER A 4 3.499 -4.417 1.497 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.501 -5.016 -1.148 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.993 -4.099 -1.086 1.00 0.00 H new ATOM 0 HG SER A 4 5.329 -6.357 -0.600 1.00 0.00 H new ATOM 50 N TRP A 5 5.167 -2.773 2.244 1.00 0.00 N ATOM 51 CA TRP A 5 6.128 -1.797 2.735 1.00 0.00 C ATOM 52 C TRP A 5 7.556 -2.313 2.579 1.00 0.00 C ATOM 53 O TRP A 5 7.897 -3.404 3.036 1.00 0.00 O ATOM 54 CB TRP A 5 5.851 -1.485 4.207 1.00 0.00 C ATOM 55 CG TRP A 5 6.015 -0.018 4.446 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.234 0.948 3.911 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.007 0.659 5.260 1.00 0.00 C ATOM 58 NE1 TRP A 5 5.685 2.180 4.352 1.00 0.00 N ATOM 59 CE2 TRP A 5 6.778 2.053 5.188 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.071 0.200 6.048 1.00 0.00 C ATOM 61 CZ2 TRP A 5 7.584 2.961 5.878 1.00 0.00 C ATOM 62 CZ3 TRP A 5 8.884 1.108 6.745 1.00 0.00 C ATOM 63 CH2 TRP A 5 8.640 2.486 6.660 1.00 0.00 C ATOM 0 H TRP A 5 4.886 -3.476 2.928 1.00 0.00 H new ATOM 0 HA TRP A 5 6.022 -0.887 2.144 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.841 -1.797 4.472 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.535 -2.047 4.844 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.397 0.785 3.249 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.263 3.071 4.092 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.267 -0.860 6.120 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.393 4.022 5.808 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.701 0.743 7.350 1.00 0.00 H new ATOM 0 HH2 TRP A 5 9.268 3.180 7.199 1.00 0.00 H new ATOM 74 N HIS A 6 8.378 -1.508 1.914 1.00 0.00 N ATOM 75 CA HIS A 6 9.776 -1.866 1.673 1.00 0.00 C ATOM 76 C HIS A 6 10.739 -0.846 2.302 1.00 0.00 C ATOM 77 O HIS A 6 11.934 -1.110 2.415 1.00 0.00 O ATOM 78 CB HIS A 6 10.039 -1.927 0.162 1.00 0.00 C ATOM 79 CG HIS A 6 10.271 -3.353 -0.266 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.542 -3.893 -0.382 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.403 -4.361 -0.605 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.405 -5.172 -0.776 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.121 -5.510 -0.927 1.00 0.00 N ATOM 0 H HIS A 6 8.103 -0.603 1.532 1.00 0.00 H new ATOM 0 HA HIS A 6 9.953 -2.838 2.133 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.190 -1.510 -0.380 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.908 -1.318 -0.089 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.326 -4.276 -0.620 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.232 -5.844 -0.949 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.748 -6.414 -1.216 1.00 0.00 H new ATOM 91 N ARG A 7 10.201 0.323 2.688 1.00 0.00 N ATOM 92 CA ARG A 7 10.985 1.415 3.294 1.00 0.00 C ATOM 93 C ARG A 7 11.595 2.299 2.201 1.00 0.00 C ATOM 94 O ARG A 7 12.042 1.791 1.173 1.00 0.00 O ATOM 95 CB ARG A 7 12.123 0.922 4.203 1.00 0.00 C ATOM 96 CG ARG A 7 11.584 -0.078 5.222 1.00 0.00 C ATOM 97 CD ARG A 7 12.723 -0.981 5.693 1.00 0.00 C ATOM 98 NE ARG A 7 12.482 -1.447 7.062 1.00 0.00 N ATOM 99 CZ ARG A 7 13.461 -1.951 7.825 1.00 0.00 C ATOM 100 NH1 ARG A 7 14.690 -2.051 7.379 1.00 0.00 N ATOM 101 NH2 ARG A 7 13.186 -2.350 9.037 1.00 0.00 N ATOM 0 H ARG A 7 9.209 0.539 2.589 1.00 0.00 H new ATOM 0 HA ARG A 7 10.283 1.976 3.911 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.903 0.455 3.602 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.580 1.767 4.718 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.148 0.449 6.070 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.790 -0.677 4.776 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.816 -1.836 5.024 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.667 -0.437 5.649 1.00 0.00 H new ATOM 0 HE ARG A 7 11.539 -1.386 7.446 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.916 -1.742 6.434 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.420 -2.438 7.977 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.233 -2.276 9.394 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.924 -2.735 9.627 1.00 0.00 H new ATOM 115 N PRO A 8 11.627 3.632 2.398 1.00 0.00 N ATOM 116 CA PRO A 8 12.198 4.554 1.396 1.00 0.00 C ATOM 117 C PRO A 8 13.716 4.706 1.501 1.00 0.00 C ATOM 118 O PRO A 8 14.246 5.816 1.468 1.00 0.00 O ATOM 119 CB PRO A 8 11.514 5.863 1.742 1.00 0.00 C ATOM 120 CG PRO A 8 11.105 5.786 3.210 1.00 0.00 C ATOM 121 CD PRO A 8 11.094 4.307 3.606 1.00 0.00 C ATOM 0 HA PRO A 8 12.036 4.201 0.377 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.186 6.704 1.574 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.642 6.020 1.108 1.00 0.00 H new ATOM 0 HG2 PRO A 8 11.804 6.345 3.833 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.121 6.230 3.358 1.00 0.00 H new ATOM 0 HD2 PRO A 8 11.717 4.119 4.481 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.089 3.962 3.850 1.00 0.00 H new ATOM 129 N ASP A 9 14.406 3.582 1.618 1.00 0.00 N ATOM 130 CA ASP A 9 15.865 3.606 1.714 1.00 0.00 C ATOM 131 C ASP A 9 16.483 2.659 0.690 1.00 0.00 C ATOM 132 O ASP A 9 16.258 1.450 0.722 1.00 0.00 O ATOM 133 CB ASP A 9 16.323 3.202 3.118 1.00 0.00 C ATOM 134 CG ASP A 9 15.745 1.839 3.480 1.00 0.00 C ATOM 135 OD1 ASP A 9 16.355 0.843 3.125 1.00 0.00 O ATOM 136 OD2 ASP A 9 14.704 1.812 4.111 1.00 0.00 O ATOM 0 H ASP A 9 13.990 2.651 1.649 1.00 0.00 H new ATOM 0 HA ASP A 9 16.197 4.624 1.510 1.00 0.00 H new ATOM 0 HB2 ASP A 9 17.412 3.168 3.159 1.00 0.00 H new ATOM 0 HB3 ASP A 9 16.000 3.948 3.844 1.00 0.00 H new ATOM 141 N LYS A 10 17.267 3.228 -0.222 1.00 0.00 N ATOM 142 CA LYS A 10 17.918 2.432 -1.260 1.00 0.00 C ATOM 143 C LYS A 10 18.790 3.321 -2.141 1.00 0.00 C ATOM 144 O LYS A 10 18.233 4.098 -2.899 1.00 0.00 O ATOM 145 CB LYS A 10 16.876 1.732 -2.135 1.00 0.00 C ATOM 146 CG LYS A 10 17.574 0.746 -3.076 1.00 0.00 C ATOM 147 CD LYS A 10 16.705 -0.502 -3.252 1.00 0.00 C ATOM 148 CE LYS A 10 17.095 -1.223 -4.544 1.00 0.00 C ATOM 149 NZ LYS A 10 17.020 -2.696 -4.331 1.00 0.00 N ATOM 150 OXT LYS A 10 20.002 3.212 -2.045 1.00 0.00 O ATOM 0 H LYS A 10 17.466 4.227 -0.264 1.00 0.00 H new ATOM 0 HA LYS A 10 18.539 1.682 -0.769 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.156 1.205 -1.509 1.00 0.00 H new ATOM 0 HB3 LYS A 10 16.318 2.469 -2.713 1.00 0.00 H new ATOM 0 HG2 LYS A 10 17.753 1.216 -4.043 1.00 0.00 H new ATOM 0 HG3 LYS A 10 18.547 0.469 -2.671 1.00 0.00 H new ATOM 0 HD2 LYS A 10 16.832 -1.169 -2.399 1.00 0.00 H new ATOM 0 HD3 LYS A 10 15.652 -0.222 -3.284 1.00 0.00 H new ATOM 0 HE2 LYS A 10 16.428 -0.927 -5.354 1.00 0.00 H new ATOM 0 HE3 LYS A 10 18.104 -0.938 -4.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 17.285 -3.188 -5.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 17.673 -2.970 -3.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 16.049 -2.959 -4.066 1.00 0.00 H new TER 164 LYS A 10