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 HD1:sc= -2.53 X(o=-2.5,f=-2.5!) USER MOD Single : A 9 MET CE :methyl 155:sc= -0.285 (180deg=-1.91!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 14.579 32.185 -11.577 1.00 0.00 C HETATM 2 O ACE A 1 13.865 31.246 -11.282 1.00 0.00 O HETATM 3 CH3 ACE A 1 15.990 31.963 -12.126 1.00 0.00 C HETATM 0 H1 ACE A 1 16.068 32.405 -13.119 1.00 0.00 H new HETATM 0 H2 ACE A 1 16.717 32.432 -11.462 1.00 0.00 H new HETATM 0 H3 ACE A 1 16.192 30.894 -12.188 1.00 0.00 H new ATOM 7 N CYS A 2 14.172 33.419 -11.441 1.00 0.00 N ATOM 8 CA CYS A 2 12.805 33.704 -10.912 1.00 0.00 C ATOM 9 C CYS A 2 11.765 33.618 -12.035 1.00 0.00 C ATOM 10 O CYS A 2 10.852 34.417 -12.103 1.00 0.00 O ATOM 11 CB CYS A 2 12.883 35.131 -10.367 1.00 0.00 C ATOM 12 SG CYS A 2 11.601 35.368 -9.111 1.00 0.00 S ATOM 0 H CYS A 2 14.727 34.243 -11.673 1.00 0.00 H new ATOM 0 HA CYS A 2 12.504 32.987 -10.148 1.00 0.00 H new ATOM 0 HB2 CYS A 2 13.867 35.314 -9.936 1.00 0.00 H new ATOM 0 HB3 CYS A 2 12.751 35.849 -11.177 1.00 0.00 H new ATOM 17 N HIS A 3 11.895 32.658 -12.914 1.00 0.00 N ATOM 18 CA HIS A 3 10.911 32.519 -14.031 1.00 0.00 C ATOM 19 C HIS A 3 10.439 31.064 -14.145 1.00 0.00 C ATOM 20 O HIS A 3 10.771 30.369 -15.084 1.00 0.00 O ATOM 21 CB HIS A 3 11.671 32.944 -15.293 1.00 0.00 C ATOM 22 CG HIS A 3 12.879 32.067 -15.492 1.00 0.00 C ATOM 23 ND1 HIS A 3 12.891 31.024 -16.404 1.00 0.00 N ATOM 24 CD2 HIS A 3 14.122 32.072 -14.910 1.00 0.00 C ATOM 25 CE1 HIS A 3 14.106 30.450 -16.346 1.00 0.00 C ATOM 26 NE2 HIS A 3 14.896 31.050 -15.451 1.00 0.00 N ATOM 0 H HIS A 3 12.641 31.963 -12.907 1.00 0.00 H new ATOM 0 HA HIS A 3 10.021 33.128 -13.873 1.00 0.00 H new ATOM 0 HB2 HIS A 3 11.016 32.876 -16.161 1.00 0.00 H new ATOM 0 HB3 HIS A 3 11.979 33.986 -15.207 1.00 0.00 H new ATOM 0 HD2 HIS A 3 14.450 32.764 -14.148 1.00 0.00 H new ATOM 0 HE1 HIS A 3 14.407 29.606 -16.950 1.00 0.00 H new ATOM 0 HE2 HIS A 3 15.859 30.810 -15.215 1.00 0.00 H new ATOM 34 N TRP A 4 9.657 30.605 -13.202 1.00 0.00 N ATOM 35 CA TRP A 4 9.151 29.194 -13.255 1.00 0.00 C ATOM 36 C TRP A 4 7.623 29.190 -13.226 1.00 0.00 C ATOM 37 O TRP A 4 7.006 28.505 -12.433 1.00 0.00 O ATOM 38 CB TRP A 4 9.721 28.519 -12.000 1.00 0.00 C ATOM 39 CG TRP A 4 9.302 27.081 -11.958 1.00 0.00 C ATOM 40 CD1 TRP A 4 8.646 26.491 -10.931 1.00 0.00 C ATOM 41 CD2 TRP A 4 9.495 26.046 -12.965 1.00 0.00 C ATOM 42 NE1 TRP A 4 8.422 25.162 -11.247 1.00 0.00 N ATOM 43 CE2 TRP A 4 8.928 24.840 -12.489 1.00 0.00 C ATOM 44 CE3 TRP A 4 10.099 26.039 -14.231 1.00 0.00 C ATOM 45 CZ2 TRP A 4 8.961 23.668 -13.246 1.00 0.00 C ATOM 46 CZ3 TRP A 4 10.136 24.862 -14.996 1.00 0.00 C ATOM 47 CH2 TRP A 4 9.568 23.679 -14.505 1.00 0.00 C ATOM 0 H TRP A 4 9.345 31.145 -12.395 1.00 0.00 H new ATOM 0 HA TRP A 4 9.454 28.675 -14.164 1.00 0.00 H new ATOM 0 HB2 TRP A 4 10.809 28.590 -12.001 1.00 0.00 H new ATOM 0 HB3 TRP A 4 9.369 29.035 -11.107 1.00 0.00 H new ATOM 0 HD1 TRP A 4 8.346 26.978 -10.015 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.941 24.502 -10.636 1.00 0.00 H new ATOM 0 HE3 TRP A 4 10.539 26.945 -14.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 8.521 22.760 -12.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 10.605 24.869 -15.969 1.00 0.00 H new ATOM 0 HH2 TRP A 4 9.599 22.777 -15.098 1.00 0.00 H new ATOM 58 N LEU A 5 7.010 29.947 -14.096 1.00 0.00 N ATOM 59 CA LEU A 5 5.522 29.989 -14.134 1.00 0.00 C ATOM 60 C LEU A 5 5.006 29.528 -15.502 1.00 0.00 C ATOM 61 O LEU A 5 4.233 30.210 -16.144 1.00 0.00 O ATOM 62 CB LEU A 5 5.157 31.455 -13.889 1.00 0.00 C ATOM 63 CG LEU A 5 5.670 31.892 -12.516 1.00 0.00 C ATOM 64 CD1 LEU A 5 5.530 33.409 -12.379 1.00 0.00 C ATOM 65 CD2 LEU A 5 4.846 31.205 -11.425 1.00 0.00 C ATOM 0 H LEU A 5 7.478 30.539 -14.783 1.00 0.00 H new ATOM 0 HA LEU A 5 5.076 29.328 -13.391 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.592 32.083 -14.667 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.076 31.584 -13.942 1.00 0.00 H new ATOM 0 HG LEU A 5 6.719 31.613 -12.413 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.895 33.721 -11.401 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.113 33.900 -13.158 1.00 0.00 H new ATOM 0 HD13 LEU A 5 4.481 33.688 -12.481 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.210 31.515 -10.445 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.798 31.487 -11.529 1.00 0.00 H new ATOM 0 HD23 LEU A 5 4.943 30.124 -11.523 1.00 0.00 H new ATOM 77 N ARG A 6 5.428 28.376 -15.950 1.00 0.00 N ATOM 78 CA ARG A 6 4.963 27.860 -17.276 1.00 0.00 C ATOM 79 C ARG A 6 5.141 28.910 -18.381 1.00 0.00 C ATOM 80 O ARG A 6 4.466 28.873 -19.392 1.00 0.00 O ATOM 81 CB ARG A 6 3.478 27.543 -17.081 1.00 0.00 C ATOM 82 CG ARG A 6 3.292 26.032 -16.940 1.00 0.00 C ATOM 83 CD ARG A 6 3.712 25.598 -15.535 1.00 0.00 C ATOM 84 NE ARG A 6 3.244 24.191 -15.413 1.00 0.00 N ATOM 85 CZ ARG A 6 4.113 23.220 -15.340 1.00 0.00 C ATOM 86 NH1 ARG A 6 5.155 23.337 -14.564 1.00 0.00 N ATOM 87 NH2 ARG A 6 3.939 22.136 -16.044 1.00 0.00 N ATOM 0 H ARG A 6 6.078 27.766 -15.454 1.00 0.00 H new ATOM 0 HA ARG A 6 5.539 26.989 -17.587 1.00 0.00 H new ATOM 0 HB2 ARG A 6 3.101 28.051 -16.193 1.00 0.00 H new ATOM 0 HB3 ARG A 6 2.902 27.913 -17.929 1.00 0.00 H new ATOM 0 HG2 ARG A 6 2.251 25.764 -17.119 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.889 25.510 -17.688 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.792 25.668 -15.406 1.00 0.00 H new ATOM 0 HD3 ARG A 6 3.259 26.233 -14.773 1.00 0.00 H new ATOM 0 HE ARG A 6 2.245 23.986 -15.386 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.290 24.186 -14.015 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.835 22.579 -14.506 1.00 0.00 H new ATOM 0 HH21 ARG A 6 3.124 22.048 -16.651 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.618 21.377 -15.987 1.00 0.00 H new ATOM 101 N GLY A 7 6.040 29.840 -18.203 1.00 0.00 N ATOM 102 CA GLY A 7 6.253 30.881 -19.253 1.00 0.00 C ATOM 103 C GLY A 7 5.262 32.032 -19.058 1.00 0.00 C ATOM 104 O GLY A 7 4.929 32.740 -19.989 1.00 0.00 O ATOM 0 H GLY A 7 6.635 29.925 -17.379 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.275 31.257 -19.202 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.124 30.443 -20.243 1.00 0.00 H new ATOM 108 N ASP A 8 4.798 32.231 -17.855 1.00 0.00 N ATOM 109 CA ASP A 8 3.837 33.343 -17.590 1.00 0.00 C ATOM 110 C ASP A 8 4.606 34.641 -17.333 1.00 0.00 C ATOM 111 O ASP A 8 5.679 34.852 -17.863 1.00 0.00 O ATOM 112 CB ASP A 8 3.058 32.885 -16.352 1.00 0.00 C ATOM 113 CG ASP A 8 2.091 31.768 -16.751 1.00 0.00 C ATOM 114 OD1 ASP A 8 2.433 31.004 -17.640 1.00 0.00 O ATOM 115 OD2 ASP A 8 1.025 31.695 -16.164 1.00 0.00 O ATOM 0 H ASP A 8 5.043 31.670 -17.039 1.00 0.00 H new ATOM 0 HA ASP A 8 3.169 33.548 -18.426 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.746 32.530 -15.585 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.508 33.723 -15.923 1.00 0.00 H new ATOM 120 N MET A 9 4.060 35.514 -16.540 1.00 0.00 N ATOM 121 CA MET A 9 4.752 36.808 -16.262 1.00 0.00 C ATOM 122 C MET A 9 5.915 36.583 -15.294 1.00 0.00 C ATOM 123 O MET A 9 5.792 36.755 -14.096 1.00 0.00 O ATOM 124 CB MET A 9 3.685 37.700 -15.626 1.00 0.00 C ATOM 125 CG MET A 9 2.670 38.115 -16.691 1.00 0.00 C ATOM 126 SD MET A 9 1.315 39.025 -15.911 1.00 0.00 S ATOM 127 CE MET A 9 2.324 40.326 -15.161 1.00 0.00 C ATOM 0 H MET A 9 3.163 35.392 -16.069 1.00 0.00 H new ATOM 0 HA MET A 9 5.171 37.257 -17.163 1.00 0.00 H new ATOM 0 HB2 MET A 9 3.184 37.167 -14.818 1.00 0.00 H new ATOM 0 HB3 MET A 9 4.148 38.583 -15.186 1.00 0.00 H new ATOM 0 HG2 MET A 9 3.152 38.736 -17.446 1.00 0.00 H new ATOM 0 HG3 MET A 9 2.283 37.234 -17.203 1.00 0.00 H new ATOM 0 HE1 MET A 9 1.715 41.218 -15.012 1.00 0.00 H new ATOM 0 HE2 MET A 9 2.705 39.982 -14.200 1.00 0.00 H new ATOM 0 HE3 MET A 9 3.160 40.563 -15.819 1.00 0.00 H new ATOM 137 N ARG A 10 7.044 36.196 -15.821 1.00 0.00 N ATOM 138 CA ARG A 10 8.240 35.949 -14.968 1.00 0.00 C ATOM 139 C ARG A 10 9.018 37.246 -14.755 1.00 0.00 C ATOM 140 O ARG A 10 10.207 37.318 -15.002 1.00 0.00 O ATOM 141 CB ARG A 10 9.085 34.936 -15.747 1.00 0.00 C ATOM 142 CG ARG A 10 9.449 35.504 -17.123 1.00 0.00 C ATOM 143 CD ARG A 10 10.633 34.726 -17.701 1.00 0.00 C ATOM 144 NE ARG A 10 10.899 35.356 -19.022 1.00 0.00 N ATOM 145 CZ ARG A 10 10.387 34.839 -20.105 1.00 0.00 C ATOM 146 NH1 ARG A 10 9.156 35.111 -20.439 1.00 0.00 N ATOM 147 NH2 ARG A 10 11.107 34.047 -20.852 1.00 0.00 N ATOM 0 H ARG A 10 7.190 36.039 -16.818 1.00 0.00 H new ATOM 0 HA ARG A 10 7.969 35.578 -13.980 1.00 0.00 H new ATOM 0 HB2 ARG A 10 9.992 34.702 -15.190 1.00 0.00 H new ATOM 0 HB3 ARG A 10 8.533 34.003 -15.864 1.00 0.00 H new ATOM 0 HG2 ARG A 10 8.593 35.435 -17.794 1.00 0.00 H new ATOM 0 HG3 ARG A 10 9.702 36.561 -17.036 1.00 0.00 H new ATOM 0 HD2 ARG A 10 11.504 34.792 -17.050 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.395 33.668 -17.809 1.00 0.00 H new ATOM 0 HE ARG A 10 11.481 36.191 -19.081 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.593 35.728 -19.853 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.756 34.707 -21.286 1.00 0.00 H new ATOM 0 HH21 ARG A 10 12.069 33.833 -20.589 1.00 0.00 H new ATOM 0 HH22 ARG A 10 10.708 33.642 -21.699 1.00 0.00 H new ATOM 161 N ARG A 11 8.355 38.269 -14.299 1.00 0.00 N ATOM 162 CA ARG A 11 9.054 39.566 -14.067 1.00 0.00 C ATOM 163 C ARG A 11 9.847 39.501 -12.759 1.00 0.00 C ATOM 164 O ARG A 11 11.040 39.733 -12.735 1.00 0.00 O ATOM 165 CB ARG A 11 7.943 40.613 -13.973 1.00 0.00 C ATOM 166 CG ARG A 11 7.418 40.928 -15.375 1.00 0.00 C ATOM 167 CD ARG A 11 6.468 42.125 -15.306 1.00 0.00 C ATOM 168 NE ARG A 11 6.274 42.544 -16.722 1.00 0.00 N ATOM 169 CZ ARG A 11 6.964 43.540 -17.207 1.00 0.00 C ATOM 170 NH1 ARG A 11 8.151 43.330 -17.707 1.00 0.00 N ATOM 171 NH2 ARG A 11 6.466 44.746 -17.193 1.00 0.00 N ATOM 0 H ARG A 11 7.360 38.266 -14.076 1.00 0.00 H new ATOM 0 HA ARG A 11 9.761 39.804 -14.861 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.133 40.243 -13.344 1.00 0.00 H new ATOM 0 HB3 ARG A 11 8.323 41.520 -13.503 1.00 0.00 H new ATOM 0 HG2 ARG A 11 8.249 41.148 -16.045 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.899 40.061 -15.784 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.521 41.851 -14.842 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.893 42.933 -14.710 1.00 0.00 H new ATOM 0 HE ARG A 11 5.602 42.053 -17.312 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.540 42.387 -17.719 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.690 44.109 -18.086 1.00 0.00 H new ATOM 0 HH21 ARG A 11 5.538 44.910 -16.803 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.005 45.525 -17.572 1.00 0.00 H new ATOM 185 N CYS A 12 9.196 39.179 -11.671 1.00 0.00 N ATOM 186 CA CYS A 12 9.912 39.090 -10.362 1.00 0.00 C ATOM 187 C CYS A 12 10.635 40.406 -10.060 1.00 0.00 C ATOM 188 O CYS A 12 11.817 40.539 -10.308 1.00 0.00 O ATOM 189 CB CYS A 12 10.920 37.950 -10.534 1.00 0.00 C ATOM 190 SG CYS A 12 11.468 37.374 -8.908 1.00 0.00 S ATOM 0 H CYS A 12 8.198 38.973 -11.632 1.00 0.00 H new ATOM 0 HA CYS A 12 9.229 38.907 -9.532 1.00 0.00 H new ATOM 0 HB2 CYS A 12 10.465 37.129 -11.087 1.00 0.00 H new ATOM 0 HB3 CYS A 12 11.775 38.292 -11.117 1.00 0.00 H new HETATM 195 N NH2 A 13 9.967 41.394 -9.532 1.00 0.00 N TER 198 NH2 A 13