USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 98 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 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -2.630 -2.519 12.277 1.00 0.00 C HETATM 2 O ACE A 1 -3.182 -3.163 11.406 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.660 -2.971 13.737 1.00 0.00 C HETATM 0 H1 ACE A 1 -1.641 -3.134 14.088 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.135 -2.202 14.346 1.00 0.00 H new HETATM 0 H3 ACE A 1 -3.225 -3.900 13.819 1.00 0.00 H new ATOM 7 N CYS A 2 -1.989 -1.410 12.002 1.00 0.00 N ATOM 8 CA CYS A 2 -1.918 -0.902 10.594 1.00 0.00 C ATOM 9 C CYS A 2 -3.310 -0.863 9.963 1.00 0.00 C ATOM 10 O CYS A 2 -3.773 -1.838 9.401 1.00 0.00 O ATOM 11 CB CYS A 2 -1.024 -1.894 9.851 1.00 0.00 C ATOM 12 SG CYS A 2 0.590 -1.965 10.655 1.00 0.00 S ATOM 0 H CYS A 2 -1.510 -0.832 12.693 1.00 0.00 H new ATOM 0 HA CYS A 2 -1.525 0.114 10.551 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.484 -2.882 9.846 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.911 -1.590 8.810 1.00 0.00 H new ATOM 17 N ARG A 3 -3.976 0.257 10.040 1.00 0.00 N ATOM 18 CA ARG A 3 -5.327 0.351 9.432 1.00 0.00 C ATOM 19 C ARG A 3 -5.257 1.140 8.122 1.00 0.00 C ATOM 20 O ARG A 3 -6.147 1.074 7.299 1.00 0.00 O ATOM 21 CB ARG A 3 -6.196 1.088 10.456 1.00 0.00 C ATOM 22 CG ARG A 3 -6.370 0.230 11.709 1.00 0.00 C ATOM 23 CD ARG A 3 -7.442 0.860 12.604 1.00 0.00 C ATOM 24 NE ARG A 3 -6.896 0.764 13.983 1.00 0.00 N ATOM 25 CZ ARG A 3 -7.289 1.605 14.901 1.00 0.00 C ATOM 26 NH1 ARG A 3 -8.391 1.379 15.565 1.00 0.00 N ATOM 27 NH2 ARG A 3 -6.582 2.672 15.154 1.00 0.00 N ATOM 0 H ARG A 3 -3.642 1.106 10.496 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.736 -0.632 9.198 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.735 2.040 10.718 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.170 1.315 10.022 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.659 -0.784 11.433 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.426 0.157 12.248 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -7.630 1.897 12.325 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.390 0.330 12.517 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.214 0.041 14.212 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -8.944 0.546 15.366 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.698 2.036 16.282 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.722 2.849 14.635 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.889 3.329 15.871 1.00 0.00 H new ATOM 41 N TRP A 4 -4.207 1.891 7.931 1.00 0.00 N ATOM 42 CA TRP A 4 -4.063 2.688 6.670 1.00 0.00 C ATOM 43 C TRP A 4 -2.593 3.043 6.421 1.00 0.00 C ATOM 44 O TRP A 4 -1.873 3.421 7.326 1.00 0.00 O ATOM 45 CB TRP A 4 -4.876 3.963 6.887 1.00 0.00 C ATOM 46 CG TRP A 4 -6.327 3.705 6.640 1.00 0.00 C ATOM 47 CD1 TRP A 4 -6.834 3.033 5.580 1.00 0.00 C ATOM 48 CD2 TRP A 4 -7.464 4.112 7.451 1.00 0.00 C ATOM 49 NE1 TRP A 4 -8.212 2.996 5.693 1.00 0.00 N ATOM 50 CE2 TRP A 4 -8.647 3.655 6.829 1.00 0.00 C ATOM 51 CE3 TRP A 4 -7.580 4.828 8.655 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -9.904 3.902 7.384 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -8.843 5.079 9.217 1.00 0.00 C ATOM 54 CH2 TRP A 4 -10.004 4.618 8.581 1.00 0.00 C ATOM 0 H TRP A 4 -3.438 1.990 8.594 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.412 2.125 5.805 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.733 4.324 7.905 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.521 4.747 6.218 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.257 2.597 4.778 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -8.830 2.540 5.022 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -6.691 5.188 9.152 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -10.795 3.542 6.891 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -8.920 5.629 10.143 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -10.973 4.815 9.014 1.00 0.00 H new ATOM 65 N LEU A 5 -2.149 2.939 5.199 1.00 0.00 N ATOM 66 CA LEU A 5 -0.731 3.284 4.869 1.00 0.00 C ATOM 67 C LEU A 5 -0.659 4.686 4.239 1.00 0.00 C ATOM 68 O LEU A 5 -0.311 4.828 3.084 1.00 0.00 O ATOM 69 CB LEU A 5 -0.279 2.219 3.865 1.00 0.00 C ATOM 70 CG LEU A 5 -1.203 2.225 2.640 1.00 0.00 C ATOM 71 CD1 LEU A 5 -0.361 2.071 1.372 1.00 0.00 C ATOM 72 CD2 LEU A 5 -2.194 1.061 2.736 1.00 0.00 C ATOM 0 H LEU A 5 -2.710 2.627 4.406 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.096 3.299 5.754 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.749 2.412 3.556 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.292 1.236 4.335 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.753 3.165 2.605 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.014 2.075 0.499 1.00 0.00 H new ATOM 0 HD12 LEU A 5 0.345 2.899 1.301 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.187 1.130 1.411 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.849 1.068 1.865 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.647 0.119 2.771 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.793 1.167 3.641 1.00 0.00 H new ATOM 84 N ARG A 6 -0.977 5.725 4.984 1.00 0.00 N ATOM 85 CA ARG A 6 -0.927 7.107 4.398 1.00 0.00 C ATOM 86 C ARG A 6 0.514 7.489 4.069 1.00 0.00 C ATOM 87 O ARG A 6 0.770 8.469 3.396 1.00 0.00 O ATOM 88 CB ARG A 6 -1.455 8.035 5.493 1.00 0.00 C ATOM 89 CG ARG A 6 -2.966 7.874 5.633 1.00 0.00 C ATOM 90 CD ARG A 6 -3.366 8.137 7.089 1.00 0.00 C ATOM 91 NE ARG A 6 -4.651 8.885 7.011 1.00 0.00 N ATOM 92 CZ ARG A 6 -5.105 9.510 8.066 1.00 0.00 C ATOM 93 NH1 ARG A 6 -5.763 8.852 8.982 1.00 0.00 N ATOM 94 NH2 ARG A 6 -4.907 10.794 8.202 1.00 0.00 N ATOM 0 H ARG A 6 -1.266 5.676 5.961 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.510 7.172 3.479 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -0.968 7.806 6.441 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.212 9.070 5.252 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.481 8.569 4.970 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -3.266 6.869 5.336 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.486 7.204 7.639 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.603 8.717 7.608 1.00 0.00 H new ATOM 0 HE ARG A 6 -5.176 8.910 6.137 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.923 7.850 8.875 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -6.117 9.340 9.805 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.398 11.310 7.485 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.262 11.280 9.025 1.00 0.00 H new ATOM 108 N GLY A 7 1.450 6.713 4.532 1.00 0.00 N ATOM 109 CA GLY A 7 2.882 7.000 4.250 1.00 0.00 C ATOM 110 C GLY A 7 3.661 5.689 4.340 1.00 0.00 C ATOM 111 O GLY A 7 4.846 5.677 4.613 1.00 0.00 O ATOM 0 H GLY A 7 1.283 5.883 5.100 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.993 7.440 3.259 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.272 7.723 4.966 1.00 0.00 H new ATOM 115 N ASP A 8 3.001 4.574 4.116 1.00 0.00 N ATOM 116 CA ASP A 8 3.708 3.257 4.195 1.00 0.00 C ATOM 117 C ASP A 8 4.376 3.097 5.569 1.00 0.00 C ATOM 118 O ASP A 8 5.536 2.741 5.667 1.00 0.00 O ATOM 119 CB ASP A 8 4.760 3.307 3.083 1.00 0.00 C ATOM 120 CG ASP A 8 5.000 1.897 2.540 1.00 0.00 C ATOM 121 OD1 ASP A 8 5.631 1.118 3.236 1.00 0.00 O ATOM 122 OD2 ASP A 8 4.549 1.623 1.442 1.00 0.00 O ATOM 0 H ASP A 8 2.009 4.521 3.883 1.00 0.00 H new ATOM 0 HA ASP A 8 3.030 2.412 4.074 1.00 0.00 H new ATOM 0 HB2 ASP A 8 4.425 3.964 2.281 1.00 0.00 H new ATOM 0 HB3 ASP A 8 5.691 3.723 3.468 1.00 0.00 H new ATOM 127 N TRP A 9 3.652 3.364 6.627 1.00 0.00 N ATOM 128 CA TRP A 9 4.238 3.243 8.000 1.00 0.00 C ATOM 129 C TRP A 9 4.076 1.817 8.551 1.00 0.00 C ATOM 130 O TRP A 9 3.005 1.423 8.969 1.00 0.00 O ATOM 131 CB TRP A 9 3.455 4.243 8.841 1.00 0.00 C ATOM 132 CG TRP A 9 4.302 5.468 8.990 1.00 0.00 C ATOM 133 CD1 TRP A 9 4.304 6.516 8.137 1.00 0.00 C ATOM 134 CD2 TRP A 9 5.304 5.767 10.006 1.00 0.00 C ATOM 135 NE1 TRP A 9 5.219 7.455 8.582 1.00 0.00 N ATOM 136 CE2 TRP A 9 5.861 7.039 9.730 1.00 0.00 C ATOM 137 CE3 TRP A 9 5.772 5.073 11.137 1.00 0.00 C ATOM 138 CZ2 TRP A 9 6.845 7.599 10.546 1.00 0.00 C ATOM 139 CZ3 TRP A 9 6.762 5.633 11.955 1.00 0.00 C ATOM 140 CH2 TRP A 9 7.296 6.894 11.664 1.00 0.00 C ATOM 0 H TRP A 9 2.677 3.662 6.600 1.00 0.00 H new ATOM 0 HA TRP A 9 5.309 3.445 8.007 1.00 0.00 H new ATOM 0 HB2 TRP A 9 2.508 4.488 8.361 1.00 0.00 H new ATOM 0 HB3 TRP A 9 3.218 3.820 9.817 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.692 6.606 7.252 1.00 0.00 H new ATOM 0 HE1 TRP A 9 5.397 8.346 8.118 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.365 4.102 11.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.255 8.571 10.314 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 7.116 5.087 12.817 1.00 0.00 H new ATOM 0 HH2 TRP A 9 8.055 7.321 12.303 1.00 0.00 H new ATOM 151 N ARG A 10 5.134 1.042 8.551 1.00 0.00 N ATOM 152 CA ARG A 10 5.057 -0.368 9.067 1.00 0.00 C ATOM 153 C ARG A 10 5.090 -0.423 10.604 1.00 0.00 C ATOM 154 O ARG A 10 6.035 -0.924 11.184 1.00 0.00 O ATOM 155 CB ARG A 10 6.301 -1.053 8.502 1.00 0.00 C ATOM 156 CG ARG A 10 6.243 -2.550 8.822 1.00 0.00 C ATOM 157 CD ARG A 10 7.657 -3.085 9.065 1.00 0.00 C ATOM 158 NE ARG A 10 7.496 -4.564 9.167 1.00 0.00 N ATOM 159 CZ ARG A 10 8.303 -5.265 9.919 1.00 0.00 C ATOM 160 NH1 ARG A 10 8.475 -4.941 11.170 1.00 0.00 N ATOM 161 NH2 ARG A 10 8.934 -6.293 9.421 1.00 0.00 N ATOM 0 H ARG A 10 6.054 1.324 8.214 1.00 0.00 H new ATOM 0 HA ARG A 10 4.125 -0.845 8.766 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.356 -0.902 7.424 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.200 -0.612 8.932 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.624 -2.719 9.703 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.777 -3.089 7.997 1.00 0.00 H new ATOM 0 HD2 ARG A 10 8.327 -2.816 8.248 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.085 -2.670 9.978 1.00 0.00 H new ATOM 0 HE ARG A 10 6.753 -5.031 8.647 1.00 0.00 H new ATOM 0 HH11 ARG A 10 7.980 -4.140 11.562 1.00 0.00 H new ATOM 0 HH12 ARG A 10 9.105 -5.488 11.757 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.798 -6.550 8.443 1.00 0.00 H new ATOM 0 HH22 ARG A 10 9.563 -6.839 10.009 1.00 0.00 H new ATOM 175 N GLN A 11 4.084 0.073 11.279 1.00 0.00 N ATOM 176 CA GLN A 11 4.103 0.022 12.778 1.00 0.00 C ATOM 177 C GLN A 11 3.671 -1.359 13.303 1.00 0.00 C ATOM 178 O GLN A 11 3.612 -1.578 14.499 1.00 0.00 O ATOM 179 CB GLN A 11 3.122 1.101 13.236 1.00 0.00 C ATOM 180 CG GLN A 11 3.903 2.372 13.586 1.00 0.00 C ATOM 181 CD GLN A 11 2.977 3.384 14.264 1.00 0.00 C ATOM 182 OE1 GLN A 11 2.025 3.848 13.669 1.00 0.00 O ATOM 183 NE2 GLN A 11 3.219 3.752 15.493 1.00 0.00 N ATOM 0 H GLN A 11 3.258 0.507 10.866 1.00 0.00 H new ATOM 0 HA GLN A 11 5.108 0.191 13.164 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.398 1.309 12.449 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.560 0.754 14.103 1.00 0.00 H new ATOM 0 HG2 GLN A 11 4.735 2.128 14.247 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.331 2.806 12.683 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.018 3.363 15.994 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.609 4.428 15.952 1.00 0.00 H new ATOM 192 N CYS A 12 3.371 -2.293 12.436 1.00 0.00 N ATOM 193 CA CYS A 12 2.952 -3.645 12.919 1.00 0.00 C ATOM 194 C CYS A 12 4.179 -4.499 13.250 1.00 0.00 C ATOM 195 O CYS A 12 5.301 -4.059 13.108 1.00 0.00 O ATOM 196 CB CYS A 12 2.170 -4.267 11.766 1.00 0.00 C ATOM 197 SG CYS A 12 0.481 -3.631 11.787 1.00 0.00 S ATOM 0 H CYS A 12 3.397 -2.180 11.423 1.00 0.00 H new ATOM 0 HA CYS A 12 2.353 -3.580 13.827 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.649 -4.030 10.816 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.164 -5.353 11.858 1.00 0.00 H new HETATM 202 N NH2 A 13 4.004 -5.719 13.679 1.00 0.00 N TER 205 NH2 A 13