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+ -162:sc= -1.91! (180deg=-2.81!) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0571 USER MOD Single : A 6 HIS : no HD1:sc= -0.0586 X(o=-0.059,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.377 1.055 6.377 1.00 0.00 N ATOM 2 CA LEU A 1 -3.734 -0.007 5.393 1.00 0.00 C ATOM 3 C LEU A 1 -3.387 0.469 3.986 1.00 0.00 C ATOM 4 O LEU A 1 -4.001 1.398 3.461 1.00 0.00 O ATOM 5 CB LEU A 1 -5.234 -0.297 5.479 1.00 0.00 C ATOM 6 CG LEU A 1 -5.583 -0.768 6.892 1.00 0.00 C ATOM 7 CD1 LEU A 1 -5.973 0.439 7.748 1.00 0.00 C ATOM 8 CD2 LEU A 1 -6.756 -1.753 6.830 1.00 0.00 C ATOM 0 H1 LEU A 1 -3.320 0.641 7.329 1.00 0.00 H new ATOM 0 H2 LEU A 1 -2.457 1.468 6.123 1.00 0.00 H new ATOM 0 H3 LEU A 1 -4.105 1.798 6.365 1.00 0.00 H new ATOM 0 HA LEU A 1 -3.175 -0.916 5.618 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -5.803 0.599 5.232 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -5.510 -1.060 4.751 1.00 0.00 H new ATOM 0 HG LEU A 1 -4.719 -1.264 7.334 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -6.222 0.105 8.755 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -5.138 1.138 7.793 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -6.837 0.935 7.306 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -7.004 -2.088 7.837 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -7.622 -1.260 6.388 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -6.478 -2.612 6.220 1.00 0.00 H new ATOM 22 N GLY A 2 -2.396 -0.179 3.379 1.00 0.00 N ATOM 23 CA GLY A 2 -1.974 0.188 2.030 1.00 0.00 C ATOM 24 C GLY A 2 -1.472 -1.034 1.267 1.00 0.00 C ATOM 25 O GLY A 2 -2.229 -1.965 0.991 1.00 0.00 O ATOM 0 H GLY A 2 -1.875 -0.952 3.794 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.808 0.640 1.493 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.185 0.939 2.083 1.00 0.00 H new ATOM 29 N ALA A 3 -0.187 -1.016 0.927 1.00 0.00 N ATOM 30 CA ALA A 3 0.411 -2.126 0.190 1.00 0.00 C ATOM 31 C ALA A 3 1.669 -2.621 0.905 1.00 0.00 C ATOM 32 O ALA A 3 1.921 -2.270 2.057 1.00 0.00 O ATOM 33 CB ALA A 3 0.773 -1.687 -1.232 1.00 0.00 C ATOM 0 H ALA A 3 0.455 -0.254 1.147 1.00 0.00 H new ATOM 0 HA ALA A 3 -0.317 -2.936 0.141 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.218 -2.525 -1.769 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -0.127 -1.359 -1.752 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.487 -0.864 -1.188 1.00 0.00 H new ATOM 39 N SER A 4 2.455 -3.436 0.207 1.00 0.00 N ATOM 40 CA SER A 4 3.681 -3.972 0.780 1.00 0.00 C ATOM 41 C SER A 4 4.651 -2.845 1.084 1.00 0.00 C ATOM 42 O SER A 4 4.889 -1.963 0.258 1.00 0.00 O ATOM 43 CB SER A 4 4.343 -4.958 -0.183 1.00 0.00 C ATOM 44 OG SER A 4 4.149 -4.512 -1.519 1.00 0.00 O ATOM 0 H SER A 4 2.265 -3.737 -0.749 1.00 0.00 H new ATOM 0 HA SER A 4 3.424 -4.494 1.702 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.408 -5.038 0.035 1.00 0.00 H new ATOM 0 HB3 SER A 4 3.916 -5.953 -0.054 1.00 0.00 H new ATOM 0 HG SER A 4 4.574 -5.141 -2.139 1.00 0.00 H new ATOM 50 N TRP A 5 5.195 -2.878 2.290 1.00 0.00 N ATOM 51 CA TRP A 5 6.128 -1.850 2.717 1.00 0.00 C ATOM 52 C TRP A 5 7.569 -2.331 2.590 1.00 0.00 C ATOM 53 O TRP A 5 7.941 -3.389 3.100 1.00 0.00 O ATOM 54 CB TRP A 5 5.843 -1.454 4.163 1.00 0.00 C ATOM 55 CG TRP A 5 6.077 0.010 4.327 1.00 0.00 C ATOM 56 CD1 TRP A 5 5.347 0.983 3.739 1.00 0.00 C ATOM 57 CD2 TRP A 5 7.100 0.679 5.110 1.00 0.00 C ATOM 58 NE1 TRP A 5 5.862 2.214 4.115 1.00 0.00 N ATOM 59 CE2 TRP A 5 6.944 2.076 4.962 1.00 0.00 C ATOM 60 CE3 TRP A 5 8.136 0.207 5.926 1.00 0.00 C ATOM 61 CZ2 TRP A 5 7.795 2.976 5.608 1.00 0.00 C ATOM 62 CZ3 TRP A 5 8.994 1.106 6.579 1.00 0.00 C ATOM 63 CH2 TRP A 5 8.823 2.489 6.421 1.00 0.00 C ATOM 0 H TRP A 5 5.008 -3.600 2.986 1.00 0.00 H new ATOM 0 HA TRP A 5 5.996 -0.983 2.070 1.00 0.00 H new ATOM 0 HB2 TRP A 5 4.814 -1.701 4.424 1.00 0.00 H new ATOM 0 HB3 TRP A 5 6.487 -2.015 4.840 1.00 0.00 H new ATOM 0 HD1 TRP A 5 4.502 0.828 3.084 1.00 0.00 H new ATOM 0 HE1 TRP A 5 5.488 3.111 3.804 1.00 0.00 H new ATOM 0 HE3 TRP A 5 8.276 -0.856 6.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 7.660 4.040 5.480 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 9.789 0.731 7.206 1.00 0.00 H new ATOM 0 HH2 TRP A 5 9.484 3.177 6.927 1.00 0.00 H new ATOM 74 N HIS A 6 8.370 -1.533 1.891 1.00 0.00 N ATOM 75 CA HIS A 6 9.779 -1.859 1.672 1.00 0.00 C ATOM 76 C HIS A 6 10.705 -0.804 2.299 1.00 0.00 C ATOM 77 O HIS A 6 11.901 -1.044 2.452 1.00 0.00 O ATOM 78 CB HIS A 6 10.061 -1.940 0.164 1.00 0.00 C ATOM 79 CG HIS A 6 10.376 -3.360 -0.228 1.00 0.00 C ATOM 80 ND1 HIS A 6 11.461 -3.684 -1.027 1.00 0.00 N ATOM 81 CD2 HIS A 6 9.756 -4.551 0.063 1.00 0.00 C ATOM 82 CE1 HIS A 6 11.463 -5.021 -1.187 1.00 0.00 C ATOM 83 NE2 HIS A 6 10.444 -5.598 -0.545 1.00 0.00 N ATOM 0 H HIS A 6 8.070 -0.656 1.466 1.00 0.00 H new ATOM 0 HA HIS A 6 9.978 -2.819 2.148 1.00 0.00 H new ATOM 0 HB2 HIS A 6 9.196 -1.583 -0.395 1.00 0.00 H new ATOM 0 HB3 HIS A 6 10.897 -1.290 -0.093 1.00 0.00 H new ATOM 0 HD2 HIS A 6 8.870 -4.659 0.671 1.00 0.00 H new ATOM 0 HE1 HIS A 6 12.199 -5.561 -1.764 1.00 0.00 H new ATOM 0 HE2 HIS A 6 10.218 -6.592 -0.508 1.00 0.00 H new ATOM 91 N ARG A 7 10.135 0.365 2.641 1.00 0.00 N ATOM 92 CA ARG A 7 10.883 1.487 3.245 1.00 0.00 C ATOM 93 C ARG A 7 11.468 2.388 2.161 1.00 0.00 C ATOM 94 O ARG A 7 11.708 1.944 1.038 1.00 0.00 O ATOM 95 CB ARG A 7 12.035 1.033 4.158 1.00 0.00 C ATOM 96 CG ARG A 7 11.545 -0.038 5.133 1.00 0.00 C ATOM 97 CD ARG A 7 12.603 -1.132 5.267 1.00 0.00 C ATOM 98 NE ARG A 7 13.573 -0.787 6.309 1.00 0.00 N ATOM 99 CZ ARG A 7 14.772 -1.380 6.391 1.00 0.00 C ATOM 100 NH1 ARG A 7 15.129 -2.312 5.538 1.00 0.00 N ATOM 101 NH2 ARG A 7 15.598 -1.026 7.335 1.00 0.00 N ATOM 0 H ARG A 7 9.143 0.561 2.507 1.00 0.00 H new ATOM 0 HA ARG A 7 10.157 2.025 3.855 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.853 0.639 3.555 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.428 1.886 4.711 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.343 0.408 6.107 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.608 -0.466 4.778 1.00 0.00 H new ATOM 0 HD2 ARG A 7 12.124 -2.081 5.508 1.00 0.00 H new ATOM 0 HD3 ARG A 7 13.116 -1.267 4.315 1.00 0.00 H new ATOM 0 HE ARG A 7 13.328 -0.072 6.994 1.00 0.00 H new ATOM 0 HH11 ARG A 7 14.489 -2.597 4.796 1.00 0.00 H new ATOM 0 HH12 ARG A 7 16.046 -2.751 5.617 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.330 -0.303 8.003 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.513 -1.471 7.406 1.00 0.00 H new ATOM 115 N PRO A 8 11.718 3.670 2.484 1.00 0.00 N ATOM 116 CA PRO A 8 12.295 4.627 1.518 1.00 0.00 C ATOM 117 C PRO A 8 13.819 4.544 1.416 1.00 0.00 C ATOM 118 O PRO A 8 14.512 5.562 1.410 1.00 0.00 O ATOM 119 CB PRO A 8 11.879 5.963 2.106 1.00 0.00 C ATOM 120 CG PRO A 8 11.652 5.749 3.599 1.00 0.00 C ATOM 121 CD PRO A 8 11.432 4.250 3.818 1.00 0.00 C ATOM 0 HA PRO A 8 11.949 4.441 0.501 1.00 0.00 H new ATOM 0 HB2 PRO A 8 12.651 6.714 1.938 1.00 0.00 H new ATOM 0 HB3 PRO A 8 10.970 6.328 1.627 1.00 0.00 H new ATOM 0 HG2 PRO A 8 12.511 6.099 4.172 1.00 0.00 H new ATOM 0 HG3 PRO A 8 10.788 6.318 3.941 1.00 0.00 H new ATOM 0 HD2 PRO A 8 12.100 3.852 4.582 1.00 0.00 H new ATOM 0 HD3 PRO A 8 10.413 4.035 4.141 1.00 0.00 H new ATOM 129 N ASP A 9 14.329 3.321 1.324 1.00 0.00 N ATOM 130 CA ASP A 9 15.770 3.096 1.209 1.00 0.00 C ATOM 131 C ASP A 9 16.534 3.805 2.331 1.00 0.00 C ATOM 132 O ASP A 9 17.160 4.844 2.117 1.00 0.00 O ATOM 133 CB ASP A 9 16.266 3.604 -0.149 1.00 0.00 C ATOM 134 CG ASP A 9 16.450 2.431 -1.108 1.00 0.00 C ATOM 135 OD1 ASP A 9 15.659 1.504 -1.037 1.00 0.00 O ATOM 136 OD2 ASP A 9 17.377 2.477 -1.899 1.00 0.00 O ATOM 0 H ASP A 9 13.769 2.469 1.327 1.00 0.00 H new ATOM 0 HA ASP A 9 15.953 2.025 1.294 1.00 0.00 H new ATOM 0 HB2 ASP A 9 15.552 4.315 -0.564 1.00 0.00 H new ATOM 0 HB3 ASP A 9 17.210 4.135 -0.026 1.00 0.00 H new ATOM 141 N LYS A 10 16.475 3.227 3.529 1.00 0.00 N ATOM 142 CA LYS A 10 17.166 3.808 4.681 1.00 0.00 C ATOM 143 C LYS A 10 16.650 5.221 4.954 1.00 0.00 C ATOM 144 O LYS A 10 15.780 5.664 4.224 1.00 0.00 O ATOM 145 CB LYS A 10 18.682 3.854 4.424 1.00 0.00 C ATOM 146 CG LYS A 10 19.420 3.047 5.499 1.00 0.00 C ATOM 147 CD LYS A 10 19.583 3.900 6.758 1.00 0.00 C ATOM 148 CE LYS A 10 19.832 2.990 7.963 1.00 0.00 C ATOM 149 NZ LYS A 10 18.526 2.574 8.546 1.00 0.00 N ATOM 150 OXT LYS A 10 17.136 5.837 5.889 1.00 0.00 O ATOM 0 H LYS A 10 15.963 2.368 3.728 1.00 0.00 H new ATOM 0 HA LYS A 10 16.969 3.183 5.552 1.00 0.00 H new ATOM 0 HB2 LYS A 10 18.904 3.449 3.437 1.00 0.00 H new ATOM 0 HB3 LYS A 10 19.029 4.887 4.430 1.00 0.00 H new ATOM 0 HG2 LYS A 10 18.864 2.139 5.732 1.00 0.00 H new ATOM 0 HG3 LYS A 10 20.397 2.737 5.129 1.00 0.00 H new ATOM 0 HD2 LYS A 10 20.415 4.594 6.635 1.00 0.00 H new ATOM 0 HD3 LYS A 10 18.688 4.501 6.921 1.00 0.00 H new ATOM 0 HE2 LYS A 10 20.403 2.113 7.659 1.00 0.00 H new ATOM 0 HE3 LYS A 10 20.427 3.514 8.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 18.693 1.955 9.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 17.998 3.416 8.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 17.974 2.059 7.830 1.00 0.00 H new TER 164 LYS A 10