USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 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+ 168:sc= -4.49! (180deg=-5.42!) 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=-0.04) USER MOD Single : A 10 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0165) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 4.336 3.322 -3.780 1.00 0.00 N ATOM 2 CA LEU A 1 3.449 3.995 -4.776 1.00 0.00 C ATOM 3 C LEU A 1 2.005 3.503 -4.635 1.00 0.00 C ATOM 4 O LEU A 1 1.228 3.550 -5.589 1.00 0.00 O ATOM 5 CB LEU A 1 3.954 3.768 -6.226 1.00 0.00 C ATOM 6 CG LEU A 1 4.339 2.296 -6.540 1.00 0.00 C ATOM 7 CD1 LEU A 1 5.653 1.918 -5.853 1.00 0.00 C ATOM 8 CD2 LEU A 1 3.235 1.320 -6.115 1.00 0.00 C ATOM 0 H1 LEU A 1 5.331 3.509 -4.019 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.133 3.691 -2.829 1.00 0.00 H new ATOM 0 H3 LEU A 1 4.163 2.297 -3.798 1.00 0.00 H new ATOM 0 HA LEU A 1 3.476 5.065 -4.571 1.00 0.00 H new ATOM 0 HB2 LEU A 1 3.179 4.086 -6.923 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.821 4.404 -6.401 1.00 0.00 H new ATOM 0 HG LEU A 1 4.466 2.221 -7.620 1.00 0.00 H new ATOM 0 HD11 LEU A 1 5.902 0.883 -6.088 1.00 0.00 H new ATOM 0 HD12 LEU A 1 6.450 2.572 -6.207 1.00 0.00 H new ATOM 0 HD13 LEU A 1 5.545 2.029 -4.774 1.00 0.00 H new ATOM 0 HD21 LEU A 1 3.540 0.300 -6.350 1.00 0.00 H new ATOM 0 HD22 LEU A 1 3.064 1.409 -5.042 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.315 1.556 -6.650 1.00 0.00 H new ATOM 22 N GLY A 2 1.651 3.033 -3.440 1.00 0.00 N ATOM 23 CA GLY A 2 0.299 2.539 -3.197 1.00 0.00 C ATOM 24 C GLY A 2 0.254 1.712 -1.917 1.00 0.00 C ATOM 25 O GLY A 2 -0.126 2.205 -0.856 1.00 0.00 O ATOM 0 H GLY A 2 2.274 2.984 -2.634 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.392 3.378 -3.119 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.030 1.932 -4.041 1.00 0.00 H new ATOM 29 N ALA A 3 0.649 0.447 -2.029 1.00 0.00 N ATOM 30 CA ALA A 3 0.654 -0.443 -0.872 1.00 0.00 C ATOM 31 C ALA A 3 1.982 -1.183 -0.771 1.00 0.00 C ATOM 32 O ALA A 3 2.912 -0.932 -1.537 1.00 0.00 O ATOM 33 CB ALA A 3 -0.478 -1.467 -0.974 1.00 0.00 C ATOM 0 H ALA A 3 0.966 0.019 -2.899 1.00 0.00 H new ATOM 0 HA ALA A 3 0.510 0.169 0.018 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.457 -2.121 -0.102 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.436 -0.948 -1.015 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.349 -2.063 -1.878 1.00 0.00 H new ATOM 39 N SER A 4 2.051 -2.104 0.185 1.00 0.00 N ATOM 40 CA SER A 4 3.263 -2.893 0.397 1.00 0.00 C ATOM 41 C SER A 4 4.419 -1.995 0.795 1.00 0.00 C ATOM 42 O SER A 4 4.780 -1.057 0.083 1.00 0.00 O ATOM 43 CB SER A 4 3.637 -3.673 -0.866 1.00 0.00 C ATOM 44 OG SER A 4 4.108 -4.963 -0.498 1.00 0.00 O ATOM 0 H SER A 4 1.286 -2.323 0.824 1.00 0.00 H new ATOM 0 HA SER A 4 3.062 -3.600 1.201 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.771 -3.763 -1.522 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.405 -3.138 -1.424 1.00 0.00 H new ATOM 0 HG SER A 4 4.347 -5.466 -1.304 1.00 0.00 H new ATOM 50 N TRP A 5 4.986 -2.287 1.956 1.00 0.00 N ATOM 51 CA TRP A 5 6.093 -1.495 2.462 1.00 0.00 C ATOM 52 C TRP A 5 7.398 -2.281 2.469 1.00 0.00 C ATOM 53 O TRP A 5 7.432 -3.475 2.767 1.00 0.00 O ATOM 54 CB TRP A 5 5.800 -1.019 3.886 1.00 0.00 C ATOM 55 CG TRP A 5 6.333 0.359 4.050 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.786 1.460 3.499 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.510 0.797 4.779 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.553 2.560 3.849 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.630 2.199 4.641 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.472 0.118 5.542 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.676 2.903 5.242 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.522 0.821 6.147 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.626 2.212 5.998 1.00 0.00 C ATOM 0 H TRP A 5 4.701 -3.059 2.559 1.00 0.00 H new ATOM 0 HA TRP A 5 6.204 -0.641 1.794 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.727 -1.033 4.075 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.261 -1.690 4.611 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.897 1.482 2.886 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.349 3.517 3.559 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.403 -0.953 5.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.750 3.974 5.123 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.257 0.288 6.732 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.439 2.747 6.467 1.00 0.00 H new ATOM 74 N HIS A 6 8.474 -1.568 2.154 1.00 0.00 N ATOM 75 CA HIS A 6 9.807 -2.151 2.133 1.00 0.00 C ATOM 76 C HIS A 6 10.770 -1.200 2.836 1.00 0.00 C ATOM 77 O HIS A 6 11.511 -1.586 3.740 1.00 0.00 O ATOM 78 CB HIS A 6 10.272 -2.371 0.689 1.00 0.00 C ATOM 79 CG HIS A 6 10.123 -3.823 0.321 1.00 0.00 C ATOM 80 ND1 HIS A 6 10.968 -4.802 0.818 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.233 -4.474 -0.496 1.00 0.00 C ATOM 82 CE1 HIS A 6 10.571 -5.980 0.299 1.00 0.00 C ATOM 83 NE2 HIS A 6 9.518 -5.836 -0.508 1.00 0.00 N ATOM 0 H HIS A 6 8.446 -0.578 1.908 1.00 0.00 H new ATOM 0 HA HIS A 6 9.787 -3.114 2.643 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.685 -1.752 0.010 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.312 -2.064 0.581 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.433 -4.001 -1.046 1.00 0.00 H new ATOM 0 HE1 HIS A 6 11.047 -6.926 0.510 1.00 0.00 H new ATOM 0 HE2 HIS A 6 9.027 -6.567 -1.023 1.00 0.00 H new ATOM 91 N ARG A 7 10.732 0.060 2.403 1.00 0.00 N ATOM 92 CA ARG A 7 11.580 1.110 2.973 1.00 0.00 C ATOM 93 C ARG A 7 11.520 2.353 2.083 1.00 0.00 C ATOM 94 O ARG A 7 11.209 2.252 0.896 1.00 0.00 O ATOM 95 CB ARG A 7 13.045 0.652 3.088 1.00 0.00 C ATOM 96 CG ARG A 7 13.385 0.385 4.554 1.00 0.00 C ATOM 97 CD ARG A 7 14.581 -0.564 4.639 1.00 0.00 C ATOM 98 NE ARG A 7 14.917 -0.847 6.035 1.00 0.00 N ATOM 99 CZ ARG A 7 15.692 -1.882 6.386 1.00 0.00 C ATOM 100 NH1 ARG A 7 16.192 -2.695 5.485 1.00 0.00 N ATOM 101 NH2 ARG A 7 15.954 -2.086 7.649 1.00 0.00 N ATOM 0 H ARG A 7 10.119 0.381 1.654 1.00 0.00 H new ATOM 0 HA ARG A 7 11.208 1.335 3.972 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.202 -0.251 2.498 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.708 1.417 2.684 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.615 1.322 5.061 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.525 -0.051 5.064 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.352 -1.494 4.119 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.440 -0.121 4.135 1.00 0.00 H new ATOM 0 HE ARG A 7 14.549 -0.236 6.765 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.993 -2.545 4.496 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.780 -3.477 5.774 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.570 -1.460 8.357 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.543 -2.871 7.927 1.00 0.00 H new ATOM 115 N PRO A 8 11.828 3.540 2.628 1.00 0.00 N ATOM 116 CA PRO A 8 11.809 4.784 1.836 1.00 0.00 C ATOM 117 C PRO A 8 13.068 4.961 0.993 1.00 0.00 C ATOM 118 O PRO A 8 13.775 5.963 1.099 1.00 0.00 O ATOM 119 CB PRO A 8 11.716 5.853 2.910 1.00 0.00 C ATOM 120 CG PRO A 8 12.273 5.250 4.194 1.00 0.00 C ATOM 121 CD PRO A 8 12.208 3.726 4.047 1.00 0.00 C ATOM 0 HA PRO A 8 10.995 4.808 1.111 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.284 6.738 2.622 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.682 6.169 3.050 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.300 5.577 4.358 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.692 5.578 5.056 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.167 3.258 4.272 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.473 3.287 4.722 1.00 0.00 H new ATOM 129 N ASP A 9 13.330 3.968 0.154 1.00 0.00 N ATOM 130 CA ASP A 9 14.498 3.993 -0.722 1.00 0.00 C ATOM 131 C ASP A 9 14.450 2.811 -1.687 1.00 0.00 C ATOM 132 O ASP A 9 13.566 1.959 -1.602 1.00 0.00 O ATOM 133 CB ASP A 9 15.788 3.918 0.101 1.00 0.00 C ATOM 134 CG ASP A 9 16.329 5.324 0.340 1.00 0.00 C ATOM 135 OD1 ASP A 9 16.664 5.981 -0.632 1.00 0.00 O ATOM 136 OD2 ASP A 9 16.398 5.724 1.490 1.00 0.00 O ATOM 0 H ASP A 9 12.750 3.134 0.060 1.00 0.00 H new ATOM 0 HA ASP A 9 14.486 4.927 -1.283 1.00 0.00 H new ATOM 0 HB2 ASP A 9 15.594 3.426 1.054 1.00 0.00 H new ATOM 0 HB3 ASP A 9 16.531 3.317 -0.423 1.00 0.00 H new ATOM 141 N LYS A 10 15.409 2.769 -2.607 1.00 0.00 N ATOM 142 CA LYS A 10 15.464 1.682 -3.583 1.00 0.00 C ATOM 143 C LYS A 10 16.844 1.615 -4.231 1.00 0.00 C ATOM 144 O LYS A 10 17.159 2.507 -5.002 1.00 0.00 O ATOM 145 CB LYS A 10 14.408 1.887 -4.674 1.00 0.00 C ATOM 146 CG LYS A 10 13.848 0.529 -5.110 1.00 0.00 C ATOM 147 CD LYS A 10 13.096 0.682 -6.440 1.00 0.00 C ATOM 148 CE LYS A 10 13.933 0.098 -7.582 1.00 0.00 C ATOM 149 NZ LYS A 10 14.984 1.077 -7.980 1.00 0.00 N ATOM 150 OXT LYS A 10 17.564 0.672 -3.948 1.00 0.00 O ATOM 0 H LYS A 10 16.150 3.464 -2.699 1.00 0.00 H new ATOM 0 HA LYS A 10 15.265 0.748 -3.057 1.00 0.00 H new ATOM 0 HB2 LYS A 10 13.603 2.520 -4.301 1.00 0.00 H new ATOM 0 HB3 LYS A 10 14.848 2.401 -5.528 1.00 0.00 H new ATOM 0 HG2 LYS A 10 14.659 -0.191 -5.220 1.00 0.00 H new ATOM 0 HG3 LYS A 10 13.177 0.139 -4.345 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.134 0.172 -6.385 1.00 0.00 H new ATOM 0 HD3 LYS A 10 12.888 1.735 -6.631 1.00 0.00 H new ATOM 0 HE2 LYS A 10 14.394 -0.838 -7.267 1.00 0.00 H new ATOM 0 HE3 LYS A 10 13.294 -0.132 -8.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 15.520 0.702 -8.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.537 1.977 -8.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 15.630 1.237 -7.181 1.00 0.00 H new TER 164 LYS A 10