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= -0.0179 X(o=-0.018,f=-0.13) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.659 2.853 -2.751 1.00 0.00 N ATOM 2 CA LEU A 1 -2.990 3.195 -4.038 1.00 0.00 C ATOM 3 C LEU A 1 -1.478 3.169 -3.847 1.00 0.00 C ATOM 4 O LEU A 1 -0.878 4.148 -3.402 1.00 0.00 O ATOM 5 CB LEU A 1 -3.426 4.592 -4.485 1.00 0.00 C ATOM 6 CG LEU A 1 -4.603 4.473 -5.455 1.00 0.00 C ATOM 7 CD1 LEU A 1 -5.527 5.680 -5.288 1.00 0.00 C ATOM 8 CD2 LEU A 1 -4.076 4.429 -6.891 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.691 2.871 -2.881 1.00 0.00 H new ATOM 0 H2 LEU A 1 -3.364 1.903 -2.448 1.00 0.00 H new ATOM 0 H3 LEU A 1 -3.390 3.547 -2.025 1.00 0.00 H new ATOM 0 HA LEU A 1 -3.272 2.467 -4.799 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -3.713 5.189 -3.620 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -2.595 5.107 -4.966 1.00 0.00 H new ATOM 0 HG LEU A 1 -5.158 3.559 -5.242 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -6.365 5.595 -5.979 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -5.902 5.712 -4.265 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -4.973 6.594 -5.500 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -4.913 4.344 -7.583 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -3.521 5.343 -7.103 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -3.418 3.569 -7.011 1.00 0.00 H new ATOM 22 N GLY A 2 -0.870 2.039 -4.190 1.00 0.00 N ATOM 23 CA GLY A 2 0.577 1.893 -4.054 1.00 0.00 C ATOM 24 C GLY A 2 0.971 0.421 -4.011 1.00 0.00 C ATOM 25 O GLY A 2 0.845 -0.302 -5.000 1.00 0.00 O ATOM 0 H GLY A 2 -1.349 1.218 -4.560 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.077 2.384 -4.889 1.00 0.00 H new ATOM 0 HA3 GLY A 2 0.913 2.391 -3.145 1.00 0.00 H new ATOM 29 N ALA A 3 1.456 -0.014 -2.851 1.00 0.00 N ATOM 30 CA ALA A 3 1.874 -1.403 -2.681 1.00 0.00 C ATOM 31 C ALA A 3 2.344 -1.640 -1.246 1.00 0.00 C ATOM 32 O ALA A 3 2.095 -0.827 -0.356 1.00 0.00 O ATOM 33 CB ALA A 3 3.010 -1.739 -3.655 1.00 0.00 C ATOM 0 H ALA A 3 1.569 0.569 -2.022 1.00 0.00 H new ATOM 0 HA ALA A 3 1.021 -2.049 -2.891 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.312 -2.777 -3.518 1.00 0.00 H new ATOM 0 HB2 ALA A 3 2.666 -1.594 -4.679 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.860 -1.085 -3.462 1.00 0.00 H new ATOM 39 N SER A 4 3.039 -2.755 -1.033 1.00 0.00 N ATOM 40 CA SER A 4 3.549 -3.078 0.285 1.00 0.00 C ATOM 41 C SER A 4 4.775 -2.239 0.568 1.00 0.00 C ATOM 42 O SER A 4 5.443 -1.751 -0.344 1.00 0.00 O ATOM 43 CB SER A 4 3.914 -4.560 0.382 1.00 0.00 C ATOM 44 OG SER A 4 2.759 -5.306 0.740 1.00 0.00 O ATOM 0 H SER A 4 3.258 -3.442 -1.755 1.00 0.00 H new ATOM 0 HA SER A 4 2.772 -2.865 1.019 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.307 -4.912 -0.571 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.699 -4.705 1.124 1.00 0.00 H new ATOM 0 HG SER A 4 2.990 -6.257 0.801 1.00 0.00 H new ATOM 50 N TRP A 5 5.045 -2.055 1.843 1.00 0.00 N ATOM 51 CA TRP A 5 6.171 -1.247 2.253 1.00 0.00 C ATOM 52 C TRP A 5 7.395 -2.094 2.573 1.00 0.00 C ATOM 53 O TRP A 5 7.303 -3.155 3.193 1.00 0.00 O ATOM 54 CB TRP A 5 5.798 -0.437 3.483 1.00 0.00 C ATOM 55 CG TRP A 5 6.588 0.822 3.488 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.351 1.878 2.688 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.738 1.164 4.302 1.00 0.00 C ATOM 58 NE1 TRP A 5 7.287 2.862 2.962 1.00 0.00 N ATOM 59 CE2 TRP A 5 8.167 2.465 3.954 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.443 0.476 5.301 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.261 3.063 4.581 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.541 1.070 5.933 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.952 2.363 5.575 1.00 0.00 C ATOM 0 H TRP A 5 4.502 -2.453 2.610 1.00 0.00 H new ATOM 0 HA TRP A 5 6.420 -0.589 1.421 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.731 -0.213 3.477 1.00 0.00 H new ATOM 0 HB3 TRP A 5 5.998 -1.011 4.388 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.562 1.947 1.954 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.323 3.766 2.491 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.136 -0.520 5.584 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.572 4.059 4.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.075 0.530 6.701 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.800 2.817 6.066 1.00 0.00 H new ATOM 74 N HIS A 6 8.546 -1.590 2.147 1.00 0.00 N ATOM 75 CA HIS A 6 9.817 -2.264 2.382 1.00 0.00 C ATOM 76 C HIS A 6 10.827 -1.273 2.955 1.00 0.00 C ATOM 77 O HIS A 6 11.551 -1.576 3.903 1.00 0.00 O ATOM 78 CB HIS A 6 10.362 -2.843 1.073 1.00 0.00 C ATOM 79 CG HIS A 6 10.017 -4.305 0.980 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.534 -5.244 1.859 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.209 -5.004 0.118 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.036 -6.443 1.508 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.223 -6.353 0.453 1.00 0.00 N ATOM 0 H HIS A 6 8.626 -0.712 1.634 1.00 0.00 H new ATOM 0 HA HIS A 6 9.656 -3.076 3.091 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.940 -2.306 0.224 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.443 -2.711 1.029 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.648 -4.571 -0.697 1.00 0.00 H new ATOM 0 HE1 HIS A 6 10.266 -7.367 2.018 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.720 -7.111 -0.008 1.00 0.00 H new ATOM 91 N ARG A 7 10.860 -0.084 2.361 1.00 0.00 N ATOM 92 CA ARG A 7 11.775 0.960 2.802 1.00 0.00 C ATOM 93 C ARG A 7 11.445 2.280 2.095 1.00 0.00 C ATOM 94 O ARG A 7 10.772 2.282 1.065 1.00 0.00 O ATOM 95 CB ARG A 7 13.224 0.563 2.489 1.00 0.00 C ATOM 96 CG ARG A 7 13.966 0.270 3.791 1.00 0.00 C ATOM 97 CD ARG A 7 15.255 -0.493 3.484 1.00 0.00 C ATOM 98 NE ARG A 7 16.348 0.438 3.195 1.00 0.00 N ATOM 99 CZ ARG A 7 16.857 1.253 4.131 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.398 1.248 5.360 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.825 2.067 3.813 1.00 0.00 N ATOM 0 H ARG A 7 10.265 0.179 1.575 1.00 0.00 H new ATOM 0 HA ARG A 7 11.663 1.087 3.879 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.240 -0.315 1.844 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.723 1.366 1.947 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.197 1.202 4.308 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.334 -0.316 4.458 1.00 0.00 H new ATOM 0 HD2 ARG A 7 15.522 -1.124 4.332 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.098 -1.154 2.632 1.00 0.00 H new ATOM 0 HE ARG A 7 16.735 0.468 2.252 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.640 0.616 5.619 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.799 1.876 6.057 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.188 2.080 2.860 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.219 2.691 4.517 1.00 0.00 H new ATOM 115 N PRO A 8 11.918 3.417 2.631 1.00 0.00 N ATOM 116 CA PRO A 8 11.659 4.734 2.019 1.00 0.00 C ATOM 117 C PRO A 8 12.606 5.041 0.863 1.00 0.00 C ATOM 118 O PRO A 8 13.300 6.058 0.855 1.00 0.00 O ATOM 119 CB PRO A 8 11.898 5.683 3.180 1.00 0.00 C ATOM 120 CG PRO A 8 12.821 4.970 4.162 1.00 0.00 C ATOM 121 CD PRO A 8 12.729 3.470 3.869 1.00 0.00 C ATOM 0 HA PRO A 8 10.664 4.803 1.579 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.350 6.611 2.831 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.956 5.948 3.660 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.847 5.321 4.049 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.524 5.179 5.190 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.714 3.027 3.724 1.00 0.00 H new ATOM 0 HD3 PRO A 8 12.253 2.928 4.686 1.00 0.00 H new ATOM 129 N ASP A 9 12.617 4.145 -0.112 1.00 0.00 N ATOM 130 CA ASP A 9 13.475 4.309 -1.283 1.00 0.00 C ATOM 131 C ASP A 9 12.863 5.318 -2.252 1.00 0.00 C ATOM 132 O ASP A 9 11.646 5.489 -2.306 1.00 0.00 O ATOM 133 CB ASP A 9 13.654 2.972 -2.005 1.00 0.00 C ATOM 134 CG ASP A 9 14.725 3.113 -3.080 1.00 0.00 C ATOM 135 OD1 ASP A 9 15.784 3.636 -2.770 1.00 0.00 O ATOM 136 OD2 ASP A 9 14.474 2.694 -4.197 1.00 0.00 O ATOM 0 H ASP A 9 12.046 3.300 -0.119 1.00 0.00 H new ATOM 0 HA ASP A 9 14.445 4.671 -0.943 1.00 0.00 H new ATOM 0 HB2 ASP A 9 13.939 2.197 -1.293 1.00 0.00 H new ATOM 0 HB3 ASP A 9 12.711 2.661 -2.455 1.00 0.00 H new ATOM 141 N LYS A 10 13.725 5.984 -3.015 1.00 0.00 N ATOM 142 CA LYS A 10 13.261 6.975 -3.982 1.00 0.00 C ATOM 143 C LYS A 10 13.597 6.531 -5.403 1.00 0.00 C ATOM 144 O LYS A 10 13.822 5.348 -5.595 1.00 0.00 O ATOM 145 CB LYS A 10 13.916 8.332 -3.718 1.00 0.00 C ATOM 146 CG LYS A 10 13.431 8.882 -2.374 1.00 0.00 C ATOM 147 CD LYS A 10 14.494 9.815 -1.792 1.00 0.00 C ATOM 148 CE LYS A 10 13.818 10.892 -0.940 1.00 0.00 C ATOM 149 NZ LYS A 10 13.469 10.321 0.392 1.00 0.00 N ATOM 150 OXT LYS A 10 13.622 7.381 -6.278 1.00 0.00 O ATOM 0 H LYS A 10 14.737 5.858 -2.984 1.00 0.00 H new ATOM 0 HA LYS A 10 12.180 7.067 -3.874 1.00 0.00 H new ATOM 0 HB2 LYS A 10 15.001 8.228 -3.710 1.00 0.00 H new ATOM 0 HB3 LYS A 10 13.668 9.029 -4.519 1.00 0.00 H new ATOM 0 HG2 LYS A 10 12.492 9.420 -2.506 1.00 0.00 H new ATOM 0 HG3 LYS A 10 13.234 8.062 -1.683 1.00 0.00 H new ATOM 0 HD2 LYS A 10 15.199 9.247 -1.186 1.00 0.00 H new ATOM 0 HD3 LYS A 10 15.066 10.278 -2.596 1.00 0.00 H new ATOM 0 HE2 LYS A 10 14.484 11.747 -0.819 1.00 0.00 H new ATOM 0 HE3 LYS A 10 12.920 11.256 -1.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.009 11.051 0.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 12.819 9.519 0.266 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.334 9.994 0.867 1.00 0.00 H new TER 164 LYS A 10