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+ 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= -0.0389 X(o=-0.039,f=-0.24) USER MOD Single : A 10 LYS NZ :NH3+ -121:sc= -0.123 (180deg=-0.899) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -2.103 -8.868 -1.278 1.00 0.00 N ATOM 2 CA LEU A 1 -2.423 -8.396 -2.655 1.00 0.00 C ATOM 3 C LEU A 1 -2.271 -6.880 -2.719 1.00 0.00 C ATOM 4 O LEU A 1 -2.774 -6.155 -1.861 1.00 0.00 O ATOM 5 CB LEU A 1 -3.862 -8.781 -3.005 1.00 0.00 C ATOM 6 CG LEU A 1 -3.959 -9.083 -4.501 1.00 0.00 C ATOM 7 CD1 LEU A 1 -3.448 -10.499 -4.770 1.00 0.00 C ATOM 8 CD2 LEU A 1 -5.419 -8.976 -4.948 1.00 0.00 C ATOM 0 H1 LEU A 1 -2.206 -9.902 -1.233 1.00 0.00 H new ATOM 0 H2 LEU A 1 -1.125 -8.607 -1.040 1.00 0.00 H new ATOM 0 H3 LEU A 1 -2.754 -8.425 -0.599 1.00 0.00 H new ATOM 0 HA LEU A 1 -1.741 -8.860 -3.367 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -4.168 -9.653 -2.427 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -4.541 -7.970 -2.742 1.00 0.00 H new ATOM 0 HG LEU A 1 -3.354 -8.366 -5.056 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -3.517 -10.714 -5.836 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -2.409 -10.578 -4.451 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -4.053 -11.216 -4.215 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -5.490 -9.191 -6.014 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -6.023 -9.693 -4.392 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -5.785 -7.967 -4.756 1.00 0.00 H new ATOM 22 N GLY A 2 -1.572 -6.411 -3.748 1.00 0.00 N ATOM 23 CA GLY A 2 -1.358 -4.977 -3.919 1.00 0.00 C ATOM 24 C GLY A 2 0.075 -4.597 -3.562 1.00 0.00 C ATOM 25 O GLY A 2 0.970 -5.441 -3.544 1.00 0.00 O ATOM 0 H GLY A 2 -1.148 -6.995 -4.469 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.568 -4.694 -4.950 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.054 -4.423 -3.289 1.00 0.00 H new ATOM 29 N ALA A 3 0.281 -3.314 -3.277 1.00 0.00 N ATOM 30 CA ALA A 3 1.611 -2.828 -2.923 1.00 0.00 C ATOM 31 C ALA A 3 1.938 -3.165 -1.472 1.00 0.00 C ATOM 32 O ALA A 3 1.066 -3.558 -0.696 1.00 0.00 O ATOM 33 CB ALA A 3 1.697 -1.313 -3.106 1.00 0.00 C ATOM 0 H ALA A 3 -0.447 -2.599 -3.284 1.00 0.00 H new ATOM 0 HA ALA A 3 2.328 -3.317 -3.582 1.00 0.00 H new ATOM 0 HB1 ALA A 3 2.696 -0.970 -2.837 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.495 -1.060 -4.147 1.00 0.00 H new ATOM 0 HB3 ALA A 3 0.962 -0.827 -2.465 1.00 0.00 H new ATOM 39 N SER A 4 3.207 -2.998 -1.117 1.00 0.00 N ATOM 40 CA SER A 4 3.655 -3.277 0.243 1.00 0.00 C ATOM 41 C SER A 4 4.832 -2.388 0.598 1.00 0.00 C ATOM 42 O SER A 4 5.523 -1.860 -0.273 1.00 0.00 O ATOM 43 CB SER A 4 4.064 -4.741 0.391 1.00 0.00 C ATOM 44 OG SER A 4 4.682 -5.182 -0.810 1.00 0.00 O ATOM 0 H SER A 4 3.940 -2.673 -1.747 1.00 0.00 H new ATOM 0 HA SER A 4 2.826 -3.073 0.920 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.751 -4.855 1.230 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.190 -5.354 0.609 1.00 0.00 H new ATOM 0 HG SER A 4 4.947 -6.121 -0.716 1.00 0.00 H new ATOM 50 N TRP A 5 5.037 -2.215 1.894 1.00 0.00 N ATOM 51 CA TRP A 5 6.116 -1.369 2.373 1.00 0.00 C ATOM 52 C TRP A 5 7.399 -2.165 2.581 1.00 0.00 C ATOM 53 O TRP A 5 7.394 -3.255 3.154 1.00 0.00 O ATOM 54 CB TRP A 5 5.725 -0.715 3.695 1.00 0.00 C ATOM 55 CG TRP A 5 6.389 0.613 3.797 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.993 1.729 3.147 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.559 0.979 4.572 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.849 2.765 3.480 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.834 2.349 4.359 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.400 0.258 5.433 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.911 2.982 4.983 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.481 0.888 6.062 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.737 2.247 5.838 1.00 0.00 C ATOM 0 H TRP A 5 4.475 -2.646 2.628 1.00 0.00 H new ATOM 0 HA TRP A 5 6.293 -0.607 1.614 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.643 -0.599 3.752 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.022 -1.349 4.530 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.148 1.801 2.478 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.764 3.716 3.122 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.212 -0.790 5.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.104 4.030 4.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.121 0.323 6.724 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.573 2.727 6.326 1.00 0.00 H new ATOM 74 N HIS A 6 8.499 -1.590 2.112 1.00 0.00 N ATOM 75 CA HIS A 6 9.807 -2.219 2.245 1.00 0.00 C ATOM 76 C HIS A 6 10.787 -1.240 2.882 1.00 0.00 C ATOM 77 O HIS A 6 11.526 -1.585 3.806 1.00 0.00 O ATOM 78 CB HIS A 6 10.334 -2.643 0.871 1.00 0.00 C ATOM 79 CG HIS A 6 10.038 -4.101 0.639 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.579 -5.100 1.434 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.260 -4.741 -0.292 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.122 -6.278 0.969 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.314 -6.117 -0.082 1.00 0.00 N ATOM 0 H HIS A 6 8.511 -0.688 1.636 1.00 0.00 H new ATOM 0 HA HIS A 6 9.708 -3.102 2.877 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.869 -2.040 0.091 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.408 -2.467 0.813 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.692 -4.252 -1.070 1.00 0.00 H new ATOM 0 HE1 HIS A 6 10.378 -7.237 1.394 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.839 -6.845 -0.616 1.00 0.00 H new ATOM 91 N ARG A 7 10.778 -0.009 2.377 1.00 0.00 N ATOM 92 CA ARG A 7 11.660 1.038 2.893 1.00 0.00 C ATOM 93 C ARG A 7 11.487 2.320 2.069 1.00 0.00 C ATOM 94 O ARG A 7 11.021 2.271 0.931 1.00 0.00 O ATOM 95 CB ARG A 7 13.131 0.593 2.836 1.00 0.00 C ATOM 96 CG ARG A 7 13.631 0.299 4.251 1.00 0.00 C ATOM 97 CD ARG A 7 14.739 -0.754 4.199 1.00 0.00 C ATOM 98 NE ARG A 7 15.971 -0.185 3.645 1.00 0.00 N ATOM 99 CZ ARG A 7 16.728 0.683 4.331 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.388 1.079 5.534 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.822 1.145 3.791 1.00 0.00 N ATOM 0 H ARG A 7 10.172 0.289 1.613 1.00 0.00 H new ATOM 0 HA ARG A 7 11.390 1.228 3.932 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.229 -0.296 2.212 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.740 1.372 2.378 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.006 1.213 4.711 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.808 -0.056 4.871 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.929 -1.139 5.201 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.417 -1.598 3.589 1.00 0.00 H new ATOM 0 HE ARG A 7 16.262 -0.459 2.706 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.533 0.726 5.965 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.978 1.740 6.039 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.095 0.845 2.855 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.405 1.806 4.305 1.00 0.00 H new ATOM 115 N PRO A 8 11.862 3.482 2.629 1.00 0.00 N ATOM 116 CA PRO A 8 11.737 4.767 1.914 1.00 0.00 C ATOM 117 C PRO A 8 12.895 5.023 0.956 1.00 0.00 C ATOM 118 O PRO A 8 13.581 6.042 1.037 1.00 0.00 O ATOM 119 CB PRO A 8 11.743 5.772 3.053 1.00 0.00 C ATOM 120 CG PRO A 8 12.451 5.112 4.232 1.00 0.00 C ATOM 121 CD PRO A 8 12.427 3.599 3.992 1.00 0.00 C ATOM 0 HA PRO A 8 10.851 4.810 1.281 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.258 6.686 2.757 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.725 6.053 3.324 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.477 5.471 4.314 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.951 5.360 5.168 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.425 3.166 4.053 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.811 3.084 4.729 1.00 0.00 H new ATOM 129 N ASP A 9 13.099 4.080 0.047 1.00 0.00 N ATOM 130 CA ASP A 9 14.174 4.196 -0.936 1.00 0.00 C ATOM 131 C ASP A 9 13.671 4.888 -2.199 1.00 0.00 C ATOM 132 O ASP A 9 13.205 4.242 -3.137 1.00 0.00 O ATOM 133 CB ASP A 9 14.717 2.813 -1.308 1.00 0.00 C ATOM 134 CG ASP A 9 13.566 1.912 -1.745 1.00 0.00 C ATOM 135 OD1 ASP A 9 12.882 1.395 -0.878 1.00 0.00 O ATOM 136 OD2 ASP A 9 13.389 1.751 -2.942 1.00 0.00 O ATOM 0 H ASP A 9 12.540 3.230 -0.033 1.00 0.00 H new ATOM 0 HA ASP A 9 14.972 4.789 -0.489 1.00 0.00 H new ATOM 0 HB2 ASP A 9 15.448 2.902 -2.112 1.00 0.00 H new ATOM 0 HB3 ASP A 9 15.233 2.372 -0.455 1.00 0.00 H new ATOM 141 N LYS A 10 13.769 6.216 -2.211 1.00 0.00 N ATOM 142 CA LYS A 10 13.319 6.997 -3.363 1.00 0.00 C ATOM 143 C LYS A 10 11.828 6.780 -3.604 1.00 0.00 C ATOM 144 O LYS A 10 11.488 5.797 -4.242 1.00 0.00 O ATOM 145 CB LYS A 10 14.093 6.594 -4.623 1.00 0.00 C ATOM 146 CG LYS A 10 14.088 7.754 -5.622 1.00 0.00 C ATOM 147 CD LYS A 10 12.892 7.613 -6.566 1.00 0.00 C ATOM 148 CE LYS A 10 13.312 6.832 -7.813 1.00 0.00 C ATOM 149 NZ LYS A 10 14.298 7.632 -8.592 1.00 0.00 N ATOM 150 OXT LYS A 10 11.048 7.601 -3.149 1.00 0.00 O ATOM 0 H LYS A 10 14.152 6.770 -1.445 1.00 0.00 H new ATOM 0 HA LYS A 10 13.503 8.049 -3.147 1.00 0.00 H new ATOM 0 HB2 LYS A 10 15.118 6.329 -4.363 1.00 0.00 H new ATOM 0 HB3 LYS A 10 13.640 5.711 -5.073 1.00 0.00 H new ATOM 0 HG2 LYS A 10 14.035 8.704 -5.091 1.00 0.00 H new ATOM 0 HG3 LYS A 10 15.016 7.759 -6.193 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.075 7.098 -6.060 1.00 0.00 H new ATOM 0 HD3 LYS A 10 12.521 8.598 -6.849 1.00 0.00 H new ATOM 0 HE2 LYS A 10 13.749 5.876 -7.526 1.00 0.00 H new ATOM 0 HE3 LYS A 10 12.439 6.612 -8.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 13.928 7.802 -9.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.459 8.543 -8.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 15.196 7.111 -8.655 1.00 0.00 H new TER 164 LYS A 10