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= -0.337 X(o=-0.34,f=0.045) USER MOD Single : A 10 LYS NZ :NH3+ -121:sc= -0.14 (180deg=-0.649) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -4.154 0.645 -4.741 1.00 0.00 N ATOM 2 CA LEU A 1 -3.241 1.775 -5.076 1.00 0.00 C ATOM 3 C LEU A 1 -2.317 2.046 -3.892 1.00 0.00 C ATOM 4 O LEU A 1 -2.747 2.541 -2.849 1.00 0.00 O ATOM 5 CB LEU A 1 -4.075 3.029 -5.387 1.00 0.00 C ATOM 6 CG LEU A 1 -3.598 3.684 -6.694 1.00 0.00 C ATOM 7 CD1 LEU A 1 -2.131 4.115 -6.559 1.00 0.00 C ATOM 8 CD2 LEU A 1 -3.746 2.694 -7.861 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.785 0.458 -5.546 1.00 0.00 H new ATOM 0 H2 LEU A 1 -3.592 -0.206 -4.536 1.00 0.00 H new ATOM 0 H3 LEU A 1 -4.722 0.894 -3.906 1.00 0.00 H new ATOM 0 HA LEU A 1 -2.641 1.518 -5.949 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -5.128 2.761 -5.471 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -3.992 3.741 -4.566 1.00 0.00 H new ATOM 0 HG LEU A 1 -4.210 4.563 -6.893 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -1.801 4.578 -7.489 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -2.036 4.832 -5.743 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -1.513 3.242 -6.349 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -3.406 3.165 -8.783 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -3.144 1.807 -7.664 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -4.793 2.407 -7.964 1.00 0.00 H new ATOM 22 N GLY A 2 -1.040 1.719 -4.066 1.00 0.00 N ATOM 23 CA GLY A 2 -0.057 1.935 -3.009 1.00 0.00 C ATOM 24 C GLY A 2 0.099 0.683 -2.151 1.00 0.00 C ATOM 25 O GLY A 2 0.221 -0.429 -2.664 1.00 0.00 O ATOM 0 H GLY A 2 -0.664 1.307 -4.920 1.00 0.00 H new ATOM 0 HA2 GLY A 2 0.904 2.202 -3.449 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.366 2.773 -2.385 1.00 0.00 H new ATOM 29 N ALA A 3 0.097 0.880 -0.835 1.00 0.00 N ATOM 30 CA ALA A 3 0.242 -0.235 0.097 1.00 0.00 C ATOM 31 C ALA A 3 1.575 -0.942 -0.115 1.00 0.00 C ATOM 32 O ALA A 3 2.373 -0.549 -0.967 1.00 0.00 O ATOM 33 CB ALA A 3 -0.888 -1.250 -0.088 1.00 0.00 C ATOM 0 H ALA A 3 -0.003 1.794 -0.392 1.00 0.00 H new ATOM 0 HA ALA A 3 0.200 0.174 1.107 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.758 -2.071 0.617 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.847 -0.764 0.093 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.865 -1.639 -1.106 1.00 0.00 H new ATOM 39 N SER A 4 1.802 -1.990 0.671 1.00 0.00 N ATOM 40 CA SER A 4 3.042 -2.757 0.575 1.00 0.00 C ATOM 41 C SER A 4 4.234 -1.879 0.910 1.00 0.00 C ATOM 42 O SER A 4 4.508 -0.884 0.239 1.00 0.00 O ATOM 43 CB SER A 4 3.218 -3.339 -0.828 1.00 0.00 C ATOM 44 OG SER A 4 2.112 -4.181 -1.128 1.00 0.00 O ATOM 0 H SER A 4 1.149 -2.327 1.378 1.00 0.00 H new ATOM 0 HA SER A 4 2.983 -3.577 1.291 1.00 0.00 H new ATOM 0 HB2 SER A 4 3.288 -2.536 -1.562 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.148 -3.905 -0.886 1.00 0.00 H new ATOM 0 HG SER A 4 2.220 -4.555 -2.027 1.00 0.00 H new ATOM 50 N TRP A 5 4.928 -2.251 1.977 1.00 0.00 N ATOM 51 CA TRP A 5 6.080 -1.485 2.421 1.00 0.00 C ATOM 52 C TRP A 5 7.370 -2.294 2.332 1.00 0.00 C ATOM 53 O TRP A 5 7.361 -3.525 2.320 1.00 0.00 O ATOM 54 CB TRP A 5 5.879 -1.031 3.867 1.00 0.00 C ATOM 55 CG TRP A 5 6.423 0.346 4.023 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.900 1.446 3.446 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.587 0.783 4.773 1.00 0.00 C ATOM 58 NE1 TRP A 5 6.670 2.542 3.799 1.00 0.00 N ATOM 59 CE2 TRP A 5 7.725 2.181 4.618 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.526 0.104 5.565 1.00 0.00 C ATOM 61 CZ2 TRP A 5 8.765 2.883 5.232 1.00 0.00 C ATOM 62 CZ3 TRP A 5 9.571 0.806 6.185 1.00 0.00 C ATOM 63 CH2 TRP A 5 9.691 2.193 6.017 1.00 0.00 C ATOM 0 H TRP A 5 4.715 -3.071 2.545 1.00 0.00 H new ATOM 0 HA TRP A 5 6.169 -0.622 1.761 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.820 -1.049 4.123 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.383 -1.715 4.550 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.025 1.469 2.813 1.00 0.00 H new ATOM 0 HE1 TRP A 5 6.482 3.497 3.493 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.444 -0.965 5.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 8.852 3.951 5.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 10.287 0.275 6.795 1.00 0.00 H new ATOM 0 HH2 TRP A 5 10.499 2.727 6.494 1.00 0.00 H new ATOM 74 N HIS A 6 8.480 -1.563 2.285 1.00 0.00 N ATOM 75 CA HIS A 6 9.804 -2.169 2.213 1.00 0.00 C ATOM 76 C HIS A 6 10.814 -1.219 2.852 1.00 0.00 C ATOM 77 O HIS A 6 11.598 -1.604 3.719 1.00 0.00 O ATOM 78 CB HIS A 6 10.199 -2.436 0.750 1.00 0.00 C ATOM 79 CG HIS A 6 10.448 -3.907 0.546 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.599 -4.385 -0.061 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.704 -5.016 0.864 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.515 -5.728 -0.090 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.379 -6.164 0.462 1.00 0.00 N ATOM 0 H HIS A 6 8.487 -0.543 2.296 1.00 0.00 H new ATOM 0 HA HIS A 6 9.793 -3.121 2.745 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.407 -2.097 0.083 1.00 0.00 H new ATOM 0 HB3 HIS A 6 11.094 -1.868 0.497 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.741 -5.000 1.352 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.273 -6.374 -0.508 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.072 -7.131 0.566 1.00 0.00 H new ATOM 91 N ARG A 7 10.763 0.039 2.411 1.00 0.00 N ATOM 92 CA ARG A 7 11.649 1.085 2.930 1.00 0.00 C ATOM 93 C ARG A 7 11.550 2.333 2.045 1.00 0.00 C ATOM 94 O ARG A 7 11.221 2.235 0.863 1.00 0.00 O ATOM 95 CB ARG A 7 13.115 0.618 2.978 1.00 0.00 C ATOM 96 CG ARG A 7 13.520 0.347 4.430 1.00 0.00 C ATOM 97 CD ARG A 7 14.709 -0.617 4.468 1.00 0.00 C ATOM 98 NE ARG A 7 15.953 0.110 4.732 1.00 0.00 N ATOM 99 CZ ARG A 7 17.070 -0.513 5.135 1.00 0.00 C ATOM 100 NH1 ARG A 7 17.101 -1.812 5.308 1.00 0.00 N ATOM 101 NH2 ARG A 7 18.148 0.188 5.360 1.00 0.00 N ATOM 0 H ARG A 7 10.115 0.360 1.692 1.00 0.00 H new ATOM 0 HA ARG A 7 11.329 1.314 3.946 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.239 -0.285 2.380 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.764 1.379 2.545 1.00 0.00 H new ATOM 0 HG2 ARG A 7 13.783 1.282 4.924 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.679 -0.077 4.978 1.00 0.00 H new ATOM 0 HD2 ARG A 7 14.550 -1.369 5.241 1.00 0.00 H new ATOM 0 HD3 ARG A 7 14.785 -1.147 3.518 1.00 0.00 H new ATOM 0 HE ARG A 7 15.970 1.122 4.605 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.264 -2.370 5.135 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.962 -2.265 5.615 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.135 1.199 5.229 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.003 -0.276 5.667 1.00 0.00 H new ATOM 115 N PRO A 8 11.831 3.524 2.599 1.00 0.00 N ATOM 116 CA PRO A 8 11.762 4.778 1.829 1.00 0.00 C ATOM 117 C PRO A 8 13.034 5.047 1.032 1.00 0.00 C ATOM 118 O PRO A 8 13.672 6.091 1.175 1.00 0.00 O ATOM 119 CB PRO A 8 11.575 5.818 2.920 1.00 0.00 C ATOM 120 CG PRO A 8 12.132 5.222 4.211 1.00 0.00 C ATOM 121 CD PRO A 8 12.231 3.706 4.013 1.00 0.00 C ATOM 0 HA PRO A 8 10.971 4.768 1.079 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.097 6.741 2.666 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.521 6.069 3.036 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.111 5.644 4.437 1.00 0.00 H new ATOM 0 HG3 PRO A 8 11.482 5.457 5.054 1.00 0.00 H new ATOM 0 HD2 PRO A 8 13.242 3.341 4.196 1.00 0.00 H new ATOM 0 HD3 PRO A 8 11.570 3.167 4.691 1.00 0.00 H new ATOM 129 N ASP A 9 13.388 4.085 0.193 1.00 0.00 N ATOM 130 CA ASP A 9 14.585 4.207 -0.636 1.00 0.00 C ATOM 131 C ASP A 9 14.222 4.740 -2.019 1.00 0.00 C ATOM 132 O ASP A 9 13.048 4.897 -2.352 1.00 0.00 O ATOM 133 CB ASP A 9 15.268 2.847 -0.791 1.00 0.00 C ATOM 134 CG ASP A 9 16.775 3.044 -0.913 1.00 0.00 C ATOM 135 OD1 ASP A 9 17.302 3.884 -0.201 1.00 0.00 O ATOM 136 OD2 ASP A 9 17.381 2.352 -1.715 1.00 0.00 O ATOM 0 H ASP A 9 12.870 3.216 0.066 1.00 0.00 H new ATOM 0 HA ASP A 9 15.266 4.902 -0.145 1.00 0.00 H new ATOM 0 HB2 ASP A 9 15.042 2.215 0.068 1.00 0.00 H new ATOM 0 HB3 ASP A 9 14.885 2.335 -1.674 1.00 0.00 H new ATOM 141 N LYS A 10 15.248 5.017 -2.821 1.00 0.00 N ATOM 142 CA LYS A 10 15.030 5.534 -4.169 1.00 0.00 C ATOM 143 C LYS A 10 15.446 4.498 -5.209 1.00 0.00 C ATOM 144 O LYS A 10 14.708 4.316 -6.163 1.00 0.00 O ATOM 145 CB LYS A 10 15.839 6.813 -4.391 1.00 0.00 C ATOM 146 CG LYS A 10 15.220 7.954 -3.582 1.00 0.00 C ATOM 147 CD LYS A 10 13.962 8.461 -4.290 1.00 0.00 C ATOM 148 CE LYS A 10 13.751 9.940 -3.959 1.00 0.00 C ATOM 149 NZ LYS A 10 14.820 10.751 -4.608 1.00 0.00 N ATOM 150 OXT LYS A 10 16.496 3.901 -5.035 1.00 0.00 O ATOM 0 H LYS A 10 16.228 4.894 -2.565 1.00 0.00 H new ATOM 0 HA LYS A 10 13.968 5.754 -4.277 1.00 0.00 H new ATOM 0 HB2 LYS A 10 16.875 6.658 -4.088 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.851 7.069 -5.450 1.00 0.00 H new ATOM 0 HG2 LYS A 10 14.971 7.608 -2.579 1.00 0.00 H new ATOM 0 HG3 LYS A 10 15.939 8.766 -3.470 1.00 0.00 H new ATOM 0 HD2 LYS A 10 14.060 8.329 -5.368 1.00 0.00 H new ATOM 0 HD3 LYS A 10 13.095 7.880 -3.975 1.00 0.00 H new ATOM 0 HE2 LYS A 10 12.771 10.265 -4.307 1.00 0.00 H new ATOM 0 HE3 LYS A 10 13.771 10.089 -2.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 15.347 11.276 -3.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 15.470 10.122 -5.121 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 14.389 11.422 -5.276 1.00 0.00 H new TER 164 LYS A 10