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+ -124:sc= -0.225 (180deg=-1) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 HIS : no HD1:sc= -0.4 X(o=-0.4,f=-0.22) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -5.324 -1.028 -0.733 1.00 0.00 N ATOM 2 CA LEU A 1 -5.561 -1.257 -2.186 1.00 0.00 C ATOM 3 C LEU A 1 -4.540 -0.459 -2.998 1.00 0.00 C ATOM 4 O LEU A 1 -4.896 0.364 -3.843 1.00 0.00 O ATOM 5 CB LEU A 1 -6.979 -0.807 -2.546 1.00 0.00 C ATOM 6 CG LEU A 1 -7.996 -1.705 -1.841 1.00 0.00 C ATOM 7 CD1 LEU A 1 -9.302 -0.936 -1.640 1.00 0.00 C ATOM 8 CD2 LEU A 1 -8.260 -2.944 -2.699 1.00 0.00 C ATOM 0 H1 LEU A 1 -5.179 -1.941 -0.257 1.00 0.00 H new ATOM 0 H2 LEU A 1 -4.479 -0.434 -0.608 1.00 0.00 H new ATOM 0 H3 LEU A 1 -6.148 -0.549 -0.318 1.00 0.00 H new ATOM 0 HA LEU A 1 -5.452 -2.317 -2.415 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -7.128 0.231 -2.250 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -7.123 -0.854 -3.625 1.00 0.00 H new ATOM 0 HG LEU A 1 -7.602 -2.010 -0.872 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -10.027 -1.576 -1.137 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -9.114 -0.052 -1.030 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -9.697 -0.631 -2.609 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -8.985 -3.586 -2.198 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -8.655 -2.638 -3.668 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -7.329 -3.492 -2.843 1.00 0.00 H new ATOM 22 N GLY A 2 -3.264 -0.712 -2.729 1.00 0.00 N ATOM 23 CA GLY A 2 -2.194 -0.015 -3.437 1.00 0.00 C ATOM 24 C GLY A 2 -0.959 -0.900 -3.563 1.00 0.00 C ATOM 25 O GLY A 2 -0.802 -1.638 -4.535 1.00 0.00 O ATOM 0 H GLY A 2 -2.946 -1.387 -2.034 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.539 0.278 -4.429 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.937 0.901 -2.905 1.00 0.00 H new ATOM 29 N ALA A 3 -0.083 -0.816 -2.565 1.00 0.00 N ATOM 30 CA ALA A 3 1.141 -1.613 -2.571 1.00 0.00 C ATOM 31 C ALA A 3 1.567 -1.946 -1.144 1.00 0.00 C ATOM 32 O ALA A 3 0.827 -1.715 -0.188 1.00 0.00 O ATOM 33 CB ALA A 3 2.271 -0.851 -3.265 1.00 0.00 C ATOM 0 H ALA A 3 -0.195 -0.212 -1.751 1.00 0.00 H new ATOM 0 HA ALA A 3 0.940 -2.536 -3.114 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.176 -1.459 -3.261 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.985 -0.633 -4.294 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.459 0.083 -2.735 1.00 0.00 H new ATOM 39 N SER A 4 2.775 -2.489 -1.013 1.00 0.00 N ATOM 40 CA SER A 4 3.303 -2.850 0.296 1.00 0.00 C ATOM 41 C SER A 4 4.547 -2.034 0.601 1.00 0.00 C ATOM 42 O SER A 4 5.111 -1.374 -0.273 1.00 0.00 O ATOM 43 CB SER A 4 3.653 -4.337 0.344 1.00 0.00 C ATOM 44 OG SER A 4 2.455 -5.102 0.343 1.00 0.00 O ATOM 0 H SER A 4 3.402 -2.687 -1.793 1.00 0.00 H new ATOM 0 HA SER A 4 2.536 -2.640 1.041 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.270 -4.605 -0.514 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.237 -4.556 1.238 1.00 0.00 H new ATOM 0 HG SER A 4 2.676 -6.056 0.372 1.00 0.00 H new ATOM 50 N TRP A 5 4.955 -2.077 1.857 1.00 0.00 N ATOM 51 CA TRP A 5 6.121 -1.333 2.297 1.00 0.00 C ATOM 52 C TRP A 5 7.378 -2.194 2.235 1.00 0.00 C ATOM 53 O TRP A 5 7.318 -3.398 1.986 1.00 0.00 O ATOM 54 CB TRP A 5 5.911 -0.850 3.729 1.00 0.00 C ATOM 55 CG TRP A 5 6.637 0.436 3.933 1.00 0.00 C ATOM 56 CD1 TRP A 5 6.268 1.626 3.413 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.852 0.677 4.693 1.00 0.00 C ATOM 58 NE1 TRP A 5 7.184 2.588 3.808 1.00 0.00 N ATOM 59 CE2 TRP A 5 8.180 2.048 4.600 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.690 -0.158 5.447 1.00 0.00 C ATOM 61 CZ2 TRP A 5 9.306 2.573 5.236 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.822 0.363 6.089 1.00 0.00 C ATOM 63 CH2 TRP A 5 10.131 1.727 5.984 1.00 0.00 C ATOM 0 H TRP A 5 4.496 -2.619 2.589 1.00 0.00 H new ATOM 0 HA TRP A 5 6.252 -0.480 1.630 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.848 -0.714 3.926 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.272 -1.599 4.433 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.402 1.800 2.792 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.130 3.572 3.547 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.461 -1.210 5.533 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.538 3.624 5.151 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.459 -0.289 6.667 1.00 0.00 H new ATOM 0 HH2 TRP A 5 11.005 2.123 6.480 1.00 0.00 H new ATOM 74 N HIS A 6 8.519 -1.552 2.469 1.00 0.00 N ATOM 75 CA HIS A 6 9.797 -2.234 2.451 1.00 0.00 C ATOM 76 C HIS A 6 10.896 -1.279 2.900 1.00 0.00 C ATOM 77 O HIS A 6 11.775 -1.644 3.680 1.00 0.00 O ATOM 78 CB HIS A 6 10.123 -2.754 1.046 1.00 0.00 C ATOM 79 CG HIS A 6 10.944 -4.009 1.160 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.410 -4.701 0.054 1.00 0.00 N ATOM 81 CD2 HIS A 6 11.389 -4.705 2.253 1.00 0.00 C ATOM 82 CE1 HIS A 6 12.102 -5.764 0.505 1.00 0.00 C ATOM 83 NE2 HIS A 6 12.121 -5.813 1.841 1.00 0.00 N ATOM 0 H HIS A 6 8.578 -0.555 2.674 1.00 0.00 H new ATOM 0 HA HIS A 6 9.739 -3.083 3.133 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.203 -2.956 0.498 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.670 -1.997 0.483 1.00 0.00 H new ATOM 0 HD2 HIS A 6 11.200 -4.434 3.281 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.583 -6.489 -0.135 1.00 0.00 H new ATOM 0 HE2 HIS A 6 12.574 -6.512 2.430 1.00 0.00 H new ATOM 91 N ARG A 7 10.825 -0.047 2.404 1.00 0.00 N ATOM 92 CA ARG A 7 11.808 0.972 2.762 1.00 0.00 C ATOM 93 C ARG A 7 11.486 2.293 2.051 1.00 0.00 C ATOM 94 O ARG A 7 10.831 2.297 1.009 1.00 0.00 O ATOM 95 CB ARG A 7 13.225 0.520 2.378 1.00 0.00 C ATOM 96 CG ARG A 7 13.998 0.131 3.639 1.00 0.00 C ATOM 97 CD ARG A 7 14.956 -1.018 3.319 1.00 0.00 C ATOM 98 NE ARG A 7 16.119 -0.984 4.209 1.00 0.00 N ATOM 99 CZ ARG A 7 16.043 -1.349 5.497 1.00 0.00 C ATOM 100 NH1 ARG A 7 14.911 -1.753 6.023 1.00 0.00 N ATOM 101 NH2 ARG A 7 17.114 -1.300 6.240 1.00 0.00 N ATOM 0 H ARG A 7 10.102 0.269 1.757 1.00 0.00 H new ATOM 0 HA ARG A 7 11.764 1.120 3.841 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.175 -0.327 1.694 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.744 1.322 1.854 1.00 0.00 H new ATOM 0 HG2 ARG A 7 14.556 0.989 4.015 1.00 0.00 H new ATOM 0 HG3 ARG A 7 13.305 -0.168 4.425 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.438 -1.971 3.426 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.283 -0.947 2.282 1.00 0.00 H new ATOM 0 HE ARG A 7 17.016 -0.672 3.837 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.068 -1.794 5.450 1.00 0.00 H new ATOM 0 HH12 ARG A 7 14.874 -2.026 7.005 1.00 0.00 H new ATOM 0 HH21 ARG A 7 17.998 -0.986 5.840 1.00 0.00 H new ATOM 0 HH22 ARG A 7 17.067 -1.575 7.221 1.00 0.00 H new ATOM 115 N PRO A 8 11.937 3.432 2.605 1.00 0.00 N ATOM 116 CA PRO A 8 11.677 4.749 2.000 1.00 0.00 C ATOM 117 C PRO A 8 12.667 5.094 0.894 1.00 0.00 C ATOM 118 O PRO A 8 13.345 6.121 0.936 1.00 0.00 O ATOM 119 CB PRO A 8 11.839 5.686 3.185 1.00 0.00 C ATOM 120 CG PRO A 8 12.733 4.981 4.200 1.00 0.00 C ATOM 121 CD PRO A 8 12.727 3.487 3.857 1.00 0.00 C ATOM 0 HA PRO A 8 10.703 4.803 1.514 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.284 6.630 2.871 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.870 5.921 3.624 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.747 5.380 4.161 1.00 0.00 H new ATOM 0 HG3 PRO A 8 12.366 5.144 5.213 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.737 3.102 3.714 1.00 0.00 H new ATOM 0 HD3 PRO A 8 12.269 2.894 4.649 1.00 0.00 H new ATOM 129 N ASP A 9 12.735 4.217 -0.096 1.00 0.00 N ATOM 130 CA ASP A 9 13.639 4.418 -1.226 1.00 0.00 C ATOM 131 C ASP A 9 12.957 4.010 -2.528 1.00 0.00 C ATOM 132 O ASP A 9 12.493 2.879 -2.674 1.00 0.00 O ATOM 133 CB ASP A 9 14.913 3.590 -1.049 1.00 0.00 C ATOM 134 CG ASP A 9 15.579 3.959 0.273 1.00 0.00 C ATOM 135 OD1 ASP A 9 15.253 3.338 1.271 1.00 0.00 O ATOM 136 OD2 ASP A 9 16.405 4.856 0.268 1.00 0.00 O ATOM 0 H ASP A 9 12.180 3.363 -0.143 1.00 0.00 H new ATOM 0 HA ASP A 9 13.899 5.476 -1.266 1.00 0.00 H new ATOM 0 HB2 ASP A 9 14.674 2.527 -1.064 1.00 0.00 H new ATOM 0 HB3 ASP A 9 15.597 3.774 -1.877 1.00 0.00 H new ATOM 141 N LYS A 10 12.903 4.945 -3.474 1.00 0.00 N ATOM 142 CA LYS A 10 12.275 4.677 -4.767 1.00 0.00 C ATOM 143 C LYS A 10 10.801 4.325 -4.581 1.00 0.00 C ATOM 144 O LYS A 10 10.525 3.198 -4.205 1.00 0.00 O ATOM 145 CB LYS A 10 12.981 3.519 -5.479 1.00 0.00 C ATOM 146 CG LYS A 10 14.071 4.071 -6.400 1.00 0.00 C ATOM 147 CD LYS A 10 13.452 4.485 -7.738 1.00 0.00 C ATOM 148 CE LYS A 10 14.426 4.165 -8.875 1.00 0.00 C ATOM 149 NZ LYS A 10 14.226 2.756 -9.317 1.00 0.00 N ATOM 150 OXT LYS A 10 9.972 5.188 -4.818 1.00 0.00 O ATOM 0 H LYS A 10 13.282 5.886 -3.372 1.00 0.00 H new ATOM 0 HA LYS A 10 12.359 5.578 -5.374 1.00 0.00 H new ATOM 0 HB2 LYS A 10 13.419 2.841 -4.746 1.00 0.00 H new ATOM 0 HB3 LYS A 10 12.260 2.941 -6.057 1.00 0.00 H new ATOM 0 HG2 LYS A 10 14.557 4.927 -5.932 1.00 0.00 H new ATOM 0 HG3 LYS A 10 14.841 3.317 -6.562 1.00 0.00 H new ATOM 0 HD2 LYS A 10 12.510 3.958 -7.893 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.224 5.551 -7.730 1.00 0.00 H new ATOM 0 HE2 LYS A 10 14.263 4.846 -9.710 1.00 0.00 H new ATOM 0 HE3 LYS A 10 15.453 4.310 -8.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 14.887 2.537 -10.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 14.402 2.113 -8.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 13.249 2.633 -9.652 1.00 0.00 H new TER 164 LYS A 10