USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 96 hydrogens (5 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 3 HIS : no HE2:sc= -1.54 K(o=-1.5,f=-3.8!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 9.246 22.531 -8.343 1.00 0.00 C HETATM 2 O ACE A 1 9.777 22.883 -7.308 1.00 0.00 O HETATM 3 CH3 ACE A 1 10.009 22.535 -9.669 1.00 0.00 C HETATM 0 H1 ACE A 1 10.036 21.524 -10.076 1.00 0.00 H new HETATM 0 H2 ACE A 1 9.508 23.198 -10.375 1.00 0.00 H new HETATM 0 H3 ACE A 1 11.027 22.886 -9.502 1.00 0.00 H new ATOM 7 N CYS A 2 8.000 22.136 -8.367 1.00 0.00 N ATOM 8 CA CYS A 2 7.201 22.112 -7.106 1.00 0.00 C ATOM 9 C CYS A 2 6.026 21.136 -7.228 1.00 0.00 C ATOM 10 O CYS A 2 4.878 21.514 -7.100 1.00 0.00 O ATOM 11 CB CYS A 2 6.694 23.547 -6.927 1.00 0.00 C ATOM 12 SG CYS A 2 5.695 24.032 -8.359 1.00 0.00 S ATOM 0 H CYS A 2 7.502 21.830 -9.203 1.00 0.00 H new ATOM 0 HA CYS A 2 7.794 21.779 -6.254 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.100 23.621 -6.016 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.537 24.228 -6.813 1.00 0.00 H new ATOM 17 N HIS A 3 6.305 19.882 -7.466 1.00 0.00 N ATOM 18 CA HIS A 3 5.200 18.882 -7.592 1.00 0.00 C ATOM 19 C HIS A 3 4.933 18.216 -6.239 1.00 0.00 C ATOM 20 O HIS A 3 4.866 17.007 -6.136 1.00 0.00 O ATOM 21 CB HIS A 3 5.701 17.852 -8.613 1.00 0.00 C ATOM 22 CG HIS A 3 6.978 17.219 -8.123 1.00 0.00 C ATOM 23 ND1 HIS A 3 6.983 16.136 -7.258 1.00 0.00 N ATOM 24 CD2 HIS A 3 8.299 17.507 -8.368 1.00 0.00 C ATOM 25 CE1 HIS A 3 8.267 15.815 -7.016 1.00 0.00 C ATOM 26 NE2 HIS A 3 9.110 16.619 -7.668 1.00 0.00 N ATOM 0 H HIS A 3 7.246 19.506 -7.579 1.00 0.00 H new ATOM 0 HA HIS A 3 4.264 19.342 -7.910 1.00 0.00 H new ATOM 0 HB2 HIS A 3 4.942 17.085 -8.770 1.00 0.00 H new ATOM 0 HB3 HIS A 3 5.871 18.335 -9.575 1.00 0.00 H new ATOM 0 HD1 HIS A 3 6.162 15.667 -6.874 1.00 0.00 H new ATOM 0 HD2 HIS A 3 8.654 18.302 -9.007 1.00 0.00 H new ATOM 0 HE1 HIS A 3 8.578 15.005 -6.372 1.00 0.00 H new ATOM 34 N TRP A 4 4.771 19.000 -5.206 1.00 0.00 N ATOM 35 CA TRP A 4 4.500 18.427 -3.847 1.00 0.00 C ATOM 36 C TRP A 4 3.210 19.020 -3.277 1.00 0.00 C ATOM 37 O TRP A 4 3.238 19.915 -2.454 1.00 0.00 O ATOM 38 CB TRP A 4 5.706 18.838 -2.992 1.00 0.00 C ATOM 39 CG TRP A 4 5.616 18.186 -1.643 1.00 0.00 C ATOM 40 CD1 TRP A 4 5.689 18.836 -0.458 1.00 0.00 C ATOM 41 CD2 TRP A 4 5.429 16.777 -1.323 1.00 0.00 C ATOM 42 NE1 TRP A 4 5.554 17.915 0.567 1.00 0.00 N ATOM 43 CE2 TRP A 4 5.392 16.633 0.084 1.00 0.00 C ATOM 44 CE3 TRP A 4 5.287 15.623 -2.110 1.00 0.00 C ATOM 45 CZ2 TRP A 4 5.219 15.385 0.688 1.00 0.00 C ATOM 46 CZ3 TRP A 4 5.113 14.368 -1.507 1.00 0.00 C ATOM 47 CH2 TRP A 4 5.079 14.249 -0.112 1.00 0.00 C ATOM 0 H TRP A 4 4.814 20.018 -5.242 1.00 0.00 H new ATOM 0 HA TRP A 4 4.371 17.345 -3.872 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.632 18.545 -3.487 1.00 0.00 H new ATOM 0 HB3 TRP A 4 5.733 19.922 -2.882 1.00 0.00 H new ATOM 0 HD1 TRP A 4 5.830 19.899 -0.332 1.00 0.00 H new ATOM 0 HE1 TRP A 4 5.572 18.155 1.558 1.00 0.00 H new ATOM 0 HE3 TRP A 4 5.312 15.702 -3.187 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 5.194 15.300 1.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 5.005 13.488 -2.123 1.00 0.00 H new ATOM 0 HH2 TRP A 4 4.945 13.280 0.345 1.00 0.00 H new ATOM 58 N LEU A 5 2.083 18.517 -3.697 1.00 0.00 N ATOM 59 CA LEU A 5 0.793 19.041 -3.171 1.00 0.00 C ATOM 60 C LEU A 5 0.040 17.945 -2.405 1.00 0.00 C ATOM 61 O LEU A 5 0.303 17.694 -1.247 1.00 0.00 O ATOM 62 CB LEU A 5 -0.003 19.523 -4.396 1.00 0.00 C ATOM 63 CG LEU A 5 0.234 18.598 -5.598 1.00 0.00 C ATOM 64 CD1 LEU A 5 -0.999 18.609 -6.504 1.00 0.00 C ATOM 65 CD2 LEU A 5 1.451 19.091 -6.387 1.00 0.00 C ATOM 0 H LEU A 5 2.000 17.766 -4.382 1.00 0.00 H new ATOM 0 HA LEU A 5 0.946 19.858 -2.465 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.066 19.551 -4.157 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.293 20.541 -4.650 1.00 0.00 H new ATOM 0 HG LEU A 5 0.415 17.583 -5.245 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.830 17.952 -7.357 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.866 18.259 -5.943 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.181 19.624 -6.858 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.621 18.435 -7.241 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.269 20.106 -6.739 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.330 19.083 -5.743 1.00 0.00 H new ATOM 77 N ARG A 6 -0.890 17.288 -3.042 1.00 0.00 N ATOM 78 CA ARG A 6 -1.659 16.206 -2.357 1.00 0.00 C ATOM 79 C ARG A 6 -2.234 16.699 -1.022 1.00 0.00 C ATOM 80 O ARG A 6 -2.517 15.912 -0.139 1.00 0.00 O ATOM 81 CB ARG A 6 -0.645 15.085 -2.116 1.00 0.00 C ATOM 82 CG ARG A 6 -0.880 13.950 -3.116 1.00 0.00 C ATOM 83 CD ARG A 6 -2.072 13.105 -2.662 1.00 0.00 C ATOM 84 NE ARG A 6 -2.330 12.165 -3.789 1.00 0.00 N ATOM 85 CZ ARG A 6 -2.178 10.879 -3.619 1.00 0.00 C ATOM 86 NH1 ARG A 6 -3.180 10.150 -3.207 1.00 0.00 N ATOM 87 NH2 ARG A 6 -1.025 10.319 -3.865 1.00 0.00 N ATOM 0 H ARG A 6 -1.153 17.454 -4.013 1.00 0.00 H new ATOM 0 HA ARG A 6 -2.506 15.875 -2.957 1.00 0.00 H new ATOM 0 HB2 ARG A 6 0.369 15.471 -2.221 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.739 14.710 -1.097 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.068 14.359 -4.108 1.00 0.00 H new ATOM 0 HG3 ARG A 6 0.012 13.328 -3.192 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.846 12.566 -1.742 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.943 13.728 -2.460 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.626 12.527 -4.696 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.083 10.585 -3.017 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.060 9.146 -3.075 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.242 10.886 -4.190 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.907 9.315 -3.732 1.00 0.00 H new ATOM 101 N GLY A 7 -2.421 17.983 -0.860 1.00 0.00 N ATOM 102 CA GLY A 7 -2.992 18.473 0.429 1.00 0.00 C ATOM 103 C GLY A 7 -2.374 19.810 0.848 1.00 0.00 C ATOM 104 O GLY A 7 -3.046 20.659 1.400 1.00 0.00 O ATOM 0 H GLY A 7 -2.207 18.702 -1.551 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.072 18.586 0.330 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.820 17.732 1.209 1.00 0.00 H new ATOM 108 N ASP A 8 -1.107 20.008 0.609 1.00 0.00 N ATOM 109 CA ASP A 8 -0.473 21.294 1.022 1.00 0.00 C ATOM 110 C ASP A 8 -0.758 22.385 -0.009 1.00 0.00 C ATOM 111 O ASP A 8 -1.780 22.380 -0.666 1.00 0.00 O ATOM 112 CB ASP A 8 1.025 20.985 1.131 1.00 0.00 C ATOM 113 CG ASP A 8 1.570 20.536 -0.223 1.00 0.00 C ATOM 114 OD1 ASP A 8 1.690 21.377 -1.098 1.00 0.00 O ATOM 115 OD2 ASP A 8 1.862 19.359 -0.361 1.00 0.00 O ATOM 0 H ASP A 8 -0.486 19.342 0.149 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.865 21.669 1.967 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.562 21.870 1.472 1.00 0.00 H new ATOM 0 HB3 ASP A 8 1.190 20.205 1.874 1.00 0.00 H new ATOM 120 N MET A 9 0.122 23.330 -0.131 1.00 0.00 N ATOM 121 CA MET A 9 -0.109 24.446 -1.096 1.00 0.00 C ATOM 122 C MET A 9 0.029 23.936 -2.526 1.00 0.00 C ATOM 123 O MET A 9 1.094 23.953 -3.112 1.00 0.00 O ATOM 124 CB MET A 9 0.980 25.475 -0.793 1.00 0.00 C ATOM 125 CG MET A 9 2.356 24.800 -0.836 1.00 0.00 C ATOM 126 SD MET A 9 3.366 25.550 -2.136 1.00 0.00 S ATOM 127 CE MET A 9 4.934 24.789 -1.657 1.00 0.00 C ATOM 0 H MET A 9 0.995 23.384 0.394 1.00 0.00 H new ATOM 0 HA MET A 9 -1.107 24.872 -0.998 1.00 0.00 H new ATOM 0 HB2 MET A 9 0.939 26.286 -1.520 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.812 25.918 0.189 1.00 0.00 H new ATOM 0 HG2 MET A 9 2.853 24.904 0.129 1.00 0.00 H new ATOM 0 HG3 MET A 9 2.242 23.732 -1.022 1.00 0.00 H new ATOM 0 HE1 MET A 9 5.720 25.117 -2.337 1.00 0.00 H new ATOM 0 HE2 MET A 9 5.187 25.087 -0.639 1.00 0.00 H new ATOM 0 HE3 MET A 9 4.842 23.704 -1.705 1.00 0.00 H new ATOM 137 N ARG A 10 -1.059 23.485 -3.084 1.00 0.00 N ATOM 138 CA ARG A 10 -1.047 22.966 -4.475 1.00 0.00 C ATOM 139 C ARG A 10 -1.251 24.114 -5.465 1.00 0.00 C ATOM 140 O ARG A 10 -2.141 24.082 -6.293 1.00 0.00 O ATOM 141 CB ARG A 10 -2.216 21.979 -4.534 1.00 0.00 C ATOM 142 CG ARG A 10 -3.538 22.710 -4.258 1.00 0.00 C ATOM 143 CD ARG A 10 -4.559 22.340 -5.339 1.00 0.00 C ATOM 144 NE ARG A 10 -5.832 22.987 -4.914 1.00 0.00 N ATOM 145 CZ ARG A 10 -6.642 23.483 -5.810 1.00 0.00 C ATOM 146 NH1 ARG A 10 -7.425 22.692 -6.493 1.00 0.00 N ATOM 147 NH2 ARG A 10 -6.668 24.770 -6.025 1.00 0.00 N ATOM 0 H ARG A 10 -1.970 23.455 -2.625 1.00 0.00 H new ATOM 0 HA ARG A 10 -0.102 22.490 -4.737 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -2.252 21.504 -5.514 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.070 21.186 -3.801 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.919 22.437 -3.274 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.375 23.788 -4.249 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -4.243 22.699 -6.318 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -4.674 21.259 -5.418 1.00 0.00 H new ATOM 0 HE ARG A 10 -6.071 23.042 -3.924 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -7.404 21.686 -6.327 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -8.057 23.080 -7.193 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -6.056 25.388 -5.493 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -7.301 25.157 -6.725 1.00 0.00 H new ATOM 161 N ARG A 11 -0.437 25.127 -5.384 1.00 0.00 N ATOM 162 CA ARG A 11 -0.589 26.277 -6.325 1.00 0.00 C ATOM 163 C ARG A 11 0.023 25.925 -7.683 1.00 0.00 C ATOM 164 O ARG A 11 -0.404 26.410 -8.713 1.00 0.00 O ATOM 165 CB ARG A 11 0.187 27.430 -5.691 1.00 0.00 C ATOM 166 CG ARG A 11 -0.612 28.021 -4.531 1.00 0.00 C ATOM 167 CD ARG A 11 0.201 29.144 -3.883 1.00 0.00 C ATOM 168 NE ARG A 11 0.159 30.264 -4.865 1.00 0.00 N ATOM 169 CZ ARG A 11 -0.326 31.423 -4.513 1.00 0.00 C ATOM 170 NH1 ARG A 11 0.272 32.128 -3.592 1.00 0.00 N ATOM 171 NH2 ARG A 11 -1.407 31.879 -5.085 1.00 0.00 N ATOM 0 H ARG A 11 0.325 25.212 -4.711 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.636 26.531 -6.489 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.154 27.076 -5.334 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.385 28.200 -6.437 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -1.566 28.407 -4.890 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.837 27.248 -3.797 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.229 29.441 -2.926 1.00 0.00 H new ATOM 0 HD3 ARG A 11 1.226 28.828 -3.688 1.00 0.00 H new ATOM 0 HE ARG A 11 0.510 30.125 -5.813 1.00 0.00 H new ATOM 0 HH11 ARG A 11 1.119 31.773 -3.147 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.107 33.034 -3.317 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.873 31.329 -5.807 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.786 32.785 -4.810 1.00 0.00 H new ATOM 185 N CYS A 12 1.012 25.073 -7.691 1.00 0.00 N ATOM 186 CA CYS A 12 1.650 24.678 -8.979 1.00 0.00 C ATOM 187 C CYS A 12 1.783 23.155 -9.050 1.00 0.00 C ATOM 188 O CYS A 12 1.254 22.445 -8.217 1.00 0.00 O ATOM 189 CB CYS A 12 3.035 25.339 -8.969 1.00 0.00 C ATOM 190 SG CYS A 12 3.990 24.751 -7.546 1.00 0.00 S ATOM 0 H CYS A 12 1.406 24.633 -6.860 1.00 0.00 H new ATOM 0 HA CYS A 12 1.062 24.991 -9.842 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.564 25.108 -9.893 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.930 26.423 -8.924 1.00 0.00 H new HETATM 195 N NH2 A 13 2.471 22.618 -10.018 1.00 0.00 N TER 198 NH2 A 13