USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 120 hydrogens (2 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 CYS N :NH3+ 145:sc= 0.0213 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= -0.156 K(o=-0.16,f=-0.76) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -7.537 -2.681 -2.058 1.00 0.00 N ATOM 2 CA CYS A 1 -6.512 -1.796 -1.476 1.00 0.00 C ATOM 3 C CYS A 1 -6.911 -0.326 -1.552 1.00 0.00 C ATOM 4 O CYS A 1 -7.610 0.087 -2.477 1.00 0.00 O ATOM 5 CB CYS A 1 -5.153 -2.008 -2.151 1.00 0.00 C ATOM 6 SG CYS A 1 -4.227 -3.438 -1.543 1.00 0.00 S ATOM 0 H1 CYS A 1 -7.075 -3.487 -2.525 1.00 0.00 H new ATOM 0 H2 CYS A 1 -8.163 -3.030 -1.304 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.097 -2.151 -2.756 1.00 0.00 H new ATOM 0 HA CYS A 1 -6.429 -2.064 -0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.308 -2.121 -3.224 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -4.548 -1.113 -2.009 1.00 0.00 H new ATOM 13 N ARG A 2 -6.441 0.462 -0.577 1.00 0.00 N ATOM 14 CA ARG A 2 -6.636 1.902 -0.549 1.00 0.00 C ATOM 15 C ARG A 2 -5.858 2.537 -1.700 1.00 0.00 C ATOM 16 O ARG A 2 -4.629 2.494 -1.717 1.00 0.00 O ATOM 17 CB ARG A 2 -6.197 2.470 0.813 1.00 0.00 C ATOM 18 CG ARG A 2 -6.002 3.997 0.829 1.00 0.00 C ATOM 19 CD ARG A 2 -7.253 4.794 0.433 1.00 0.00 C ATOM 20 NE ARG A 2 -6.905 6.165 0.037 1.00 0.00 N ATOM 21 CZ ARG A 2 -6.571 7.163 0.871 1.00 0.00 C ATOM 22 NH1 ARG A 2 -6.564 6.982 2.199 1.00 0.00 N ATOM 23 NH2 ARG A 2 -6.238 8.357 0.365 1.00 0.00 N ATOM 0 H ARG A 2 -5.911 0.107 0.218 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.693 2.137 -0.676 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.942 2.203 1.562 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.263 1.993 1.108 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.691 4.302 1.828 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.190 4.256 0.150 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -7.761 4.293 -0.391 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.951 4.820 1.270 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.918 6.378 -0.960 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -6.815 6.075 2.591 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.308 7.752 2.817 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.240 8.501 -0.645 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.983 9.122 0.989 1.00 0.00 H new ATOM 37 N ALA A 3 -6.581 3.158 -2.637 1.00 0.00 N ATOM 38 CA ALA A 3 -5.989 3.989 -3.666 1.00 0.00 C ATOM 39 C ALA A 3 -5.602 5.327 -3.040 1.00 0.00 C ATOM 40 O ALA A 3 -6.409 6.252 -2.962 1.00 0.00 O ATOM 41 CB ALA A 3 -6.961 4.140 -4.834 1.00 0.00 C ATOM 0 H ALA A 3 -7.597 3.092 -2.695 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.086 3.531 -4.071 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.510 4.766 -5.604 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.185 3.158 -5.250 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.882 4.604 -4.483 1.00 0.00 H new ATOM 47 N GLY A 4 -4.360 5.397 -2.556 1.00 0.00 N ATOM 48 CA GLY A 4 -3.804 6.552 -1.881 1.00 0.00 C ATOM 49 C GLY A 4 -2.295 6.364 -1.729 1.00 0.00 C ATOM 50 O GLY A 4 -1.693 5.630 -2.514 1.00 0.00 O ATOM 0 H GLY A 4 -3.700 4.623 -2.630 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.015 7.458 -2.450 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.268 6.675 -0.902 1.00 0.00 H new ATOM 54 N PRO A 5 -1.681 7.002 -0.719 1.00 0.00 N ATOM 55 CA PRO A 5 -0.256 6.915 -0.434 1.00 0.00 C ATOM 56 C PRO A 5 0.280 5.481 -0.401 1.00 0.00 C ATOM 57 O PRO A 5 1.388 5.240 -0.874 1.00 0.00 O ATOM 58 CB PRO A 5 -0.067 7.617 0.914 1.00 0.00 C ATOM 59 CG PRO A 5 -1.188 8.655 0.912 1.00 0.00 C ATOM 60 CD PRO A 5 -2.327 7.913 0.212 1.00 0.00 C ATOM 0 HA PRO A 5 0.316 7.388 -1.232 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -0.160 6.922 1.749 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.915 8.082 0.994 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.462 8.958 1.923 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.902 9.559 0.375 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.942 7.370 0.930 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.985 8.607 -0.311 1.00 0.00 H new ATOM 68 N LEU A 6 -0.499 4.544 0.159 1.00 0.00 N ATOM 69 CA LEU A 6 -0.098 3.156 0.345 1.00 0.00 C ATOM 70 C LEU A 6 -0.747 2.222 -0.685 1.00 0.00 C ATOM 71 O LEU A 6 -0.947 1.048 -0.384 1.00 0.00 O ATOM 72 CB LEU A 6 -0.445 2.708 1.775 1.00 0.00 C ATOM 73 CG LEU A 6 0.045 3.646 2.891 1.00 0.00 C ATOM 74 CD1 LEU A 6 -0.246 2.991 4.247 1.00 0.00 C ATOM 75 CD2 LEU A 6 1.544 3.949 2.792 1.00 0.00 C ATOM 0 H LEU A 6 -1.440 4.741 0.499 1.00 0.00 H new ATOM 0 HA LEU A 6 0.980 3.094 0.193 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.527 2.608 1.855 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.021 1.718 1.942 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.485 4.593 2.785 1.00 0.00 H new ATOM 0 HD11 LEU A 6 0.097 3.646 5.048 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.318 2.824 4.348 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.277 2.037 4.310 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.835 4.615 3.604 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.109 3.020 2.865 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.756 4.428 1.836 1.00 0.00 H new ATOM 87 N GLN A 7 -1.058 2.704 -1.899 1.00 0.00 N ATOM 88 CA GLN A 7 -1.590 1.850 -2.959 1.00 0.00 C ATOM 89 C GLN A 7 -0.557 0.783 -3.322 1.00 0.00 C ATOM 90 O GLN A 7 -0.813 -0.410 -3.174 1.00 0.00 O ATOM 91 CB GLN A 7 -1.982 2.696 -4.180 1.00 0.00 C ATOM 92 CG GLN A 7 -2.467 1.864 -5.380 1.00 0.00 C ATOM 93 CD GLN A 7 -3.722 1.040 -5.086 1.00 0.00 C ATOM 94 OE1 GLN A 7 -3.663 0.031 -4.389 1.00 0.00 O ATOM 95 NE2 GLN A 7 -4.865 1.447 -5.640 1.00 0.00 N ATOM 0 H GLN A 7 -0.948 3.682 -2.165 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.491 1.348 -2.607 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.769 3.393 -3.891 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.124 3.294 -4.487 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.669 2.532 -6.217 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.667 1.193 -5.694 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.882 2.290 -6.214 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.722 0.915 -5.489 1.00 0.00 H new ATOM 104 N TRP A 8 0.619 1.230 -3.779 1.00 0.00 N ATOM 105 CA TRP A 8 1.755 0.388 -4.130 1.00 0.00 C ATOM 106 C TRP A 8 2.098 -0.586 -3.000 1.00 0.00 C ATOM 107 O TRP A 8 2.371 -1.756 -3.255 1.00 0.00 O ATOM 108 CB TRP A 8 2.962 1.280 -4.455 1.00 0.00 C ATOM 109 CG TRP A 8 3.498 2.077 -3.301 1.00 0.00 C ATOM 110 CD1 TRP A 8 3.007 3.259 -2.868 1.00 0.00 C ATOM 111 CD2 TRP A 8 4.553 1.718 -2.357 1.00 0.00 C ATOM 112 NE1 TRP A 8 3.673 3.657 -1.728 1.00 0.00 N ATOM 113 CE2 TRP A 8 4.639 2.740 -1.367 1.00 0.00 C ATOM 114 CE3 TRP A 8 5.416 0.609 -2.208 1.00 0.00 C ATOM 115 CZ2 TRP A 8 5.543 2.672 -0.296 1.00 0.00 C ATOM 116 CZ3 TRP A 8 6.345 0.544 -1.154 1.00 0.00 C ATOM 117 CH2 TRP A 8 6.411 1.574 -0.199 1.00 0.00 C ATOM 0 H TRP A 8 0.806 2.223 -3.917 1.00 0.00 H new ATOM 0 HA TRP A 8 1.493 -0.207 -5.004 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.763 0.652 -4.845 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.680 1.969 -5.252 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.210 3.811 -3.345 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.477 4.518 -1.218 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.361 -0.204 -2.917 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.570 3.457 0.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.012 -0.302 -1.078 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.128 1.520 0.607 1.00 0.00 H new ATOM 128 N LEU A 9 2.091 -0.090 -1.758 1.00 0.00 N ATOM 129 CA LEU A 9 2.500 -0.833 -0.579 1.00 0.00 C ATOM 130 C LEU A 9 1.494 -1.956 -0.329 1.00 0.00 C ATOM 131 O LEU A 9 1.873 -3.119 -0.225 1.00 0.00 O ATOM 132 CB LEU A 9 2.636 0.142 0.608 1.00 0.00 C ATOM 133 CG LEU A 9 3.781 -0.225 1.567 1.00 0.00 C ATOM 134 CD1 LEU A 9 4.047 0.916 2.555 1.00 0.00 C ATOM 135 CD2 LEU A 9 3.463 -1.477 2.377 1.00 0.00 C ATOM 0 H LEU A 9 1.792 0.862 -1.548 1.00 0.00 H new ATOM 0 HA LEU A 9 3.475 -1.301 -0.718 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.800 1.149 0.225 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.698 0.161 1.163 1.00 0.00 H new ATOM 0 HG LEU A 9 4.658 -0.407 0.946 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.860 0.636 3.224 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.323 1.816 2.006 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.147 1.109 3.139 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.297 -1.702 3.042 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.563 -1.309 2.968 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.301 -2.317 1.701 1.00 0.00 H new ATOM 147 N CYS A 10 0.204 -1.609 -0.280 1.00 0.00 N ATOM 148 CA CYS A 10 -0.876 -2.557 -0.067 1.00 0.00 C ATOM 149 C CYS A 10 -0.905 -3.640 -1.146 1.00 0.00 C ATOM 150 O CYS A 10 -1.081 -4.811 -0.826 1.00 0.00 O ATOM 151 CB CYS A 10 -2.205 -1.805 0.035 1.00 0.00 C ATOM 152 SG CYS A 10 -3.654 -2.850 0.334 1.00 0.00 S ATOM 0 H CYS A 10 -0.116 -0.647 -0.390 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.704 -3.079 0.874 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.131 -1.074 0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.362 -1.248 -0.889 1.00 0.00 H new ATOM 157 N GLU A 11 -0.717 -3.264 -2.414 1.00 0.00 N ATOM 158 CA GLU A 11 -0.665 -4.218 -3.513 1.00 0.00 C ATOM 159 C GLU A 11 0.532 -5.160 -3.363 1.00 0.00 C ATOM 160 O GLU A 11 0.365 -6.377 -3.372 1.00 0.00 O ATOM 161 CB GLU A 11 -0.618 -3.467 -4.850 1.00 0.00 C ATOM 162 CG GLU A 11 -1.963 -2.806 -5.176 1.00 0.00 C ATOM 163 CD GLU A 11 -3.022 -3.837 -5.560 1.00 0.00 C ATOM 164 OE1 GLU A 11 -2.988 -4.275 -6.730 1.00 0.00 O ATOM 165 OE2 GLU A 11 -3.845 -4.173 -4.681 1.00 0.00 O ATOM 0 H GLU A 11 -0.598 -2.293 -2.702 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.566 -4.831 -3.491 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.162 -2.706 -4.813 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.350 -4.160 -5.648 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.307 -2.236 -4.313 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.831 -2.098 -5.994 1.00 0.00 H new ATOM 172 N LYS A 12 1.739 -4.598 -3.239 1.00 0.00 N ATOM 173 CA LYS A 12 2.979 -5.360 -3.249 1.00 0.00 C ATOM 174 C LYS A 12 3.078 -6.300 -2.043 1.00 0.00 C ATOM 175 O LYS A 12 3.383 -7.479 -2.212 1.00 0.00 O ATOM 176 CB LYS A 12 4.165 -4.389 -3.327 1.00 0.00 C ATOM 177 CG LYS A 12 5.494 -5.131 -3.523 1.00 0.00 C ATOM 178 CD LYS A 12 6.641 -4.172 -3.869 1.00 0.00 C ATOM 179 CE LYS A 12 7.025 -3.283 -2.683 1.00 0.00 C ATOM 180 NZ LYS A 12 8.128 -2.372 -3.029 1.00 0.00 N ATOM 0 H LYS A 12 1.877 -3.593 -3.128 1.00 0.00 H new ATOM 0 HA LYS A 12 2.996 -6.003 -4.129 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.012 -3.693 -4.152 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.211 -3.796 -2.414 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.741 -5.679 -2.614 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.384 -5.867 -4.319 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.511 -4.747 -4.187 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.348 -3.545 -4.711 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.158 -2.703 -2.366 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.318 -3.907 -1.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.364 -1.784 -2.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.962 -2.927 -3.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.838 -1.761 -3.819 1.00 0.00 H new ATOM 194 N TYR A 13 2.829 -5.780 -0.835 1.00 0.00 N ATOM 195 CA TYR A 13 2.956 -6.532 0.405 1.00 0.00 C ATOM 196 C TYR A 13 1.640 -7.224 0.757 1.00 0.00 C ATOM 197 O TYR A 13 1.609 -8.447 0.887 1.00 0.00 O ATOM 198 CB TYR A 13 3.396 -5.609 1.548 1.00 0.00 C ATOM 199 CG TYR A 13 4.824 -5.104 1.456 1.00 0.00 C ATOM 200 CD1 TYR A 13 5.137 -3.985 0.661 1.00 0.00 C ATOM 201 CD2 TYR A 13 5.827 -5.693 2.250 1.00 0.00 C ATOM 202 CE1 TYR A 13 6.418 -3.411 0.722 1.00 0.00 C ATOM 203 CE2 TYR A 13 7.121 -5.147 2.273 1.00 0.00 C ATOM 204 CZ TYR A 13 7.414 -3.998 1.518 1.00 0.00 C ATOM 205 OH TYR A 13 8.664 -3.452 1.554 1.00 0.00 O ATOM 0 H TYR A 13 2.531 -4.814 -0.697 1.00 0.00 H new ATOM 0 HA TYR A 13 3.718 -7.298 0.262 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.725 -4.751 1.579 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.276 -6.142 2.491 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.390 -3.567 0.002 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.601 -6.567 2.843 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.636 -2.517 0.156 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.892 -5.610 2.871 1.00 0.00 H new ATOM 0 HH TYR A 13 9.234 -3.978 2.153 1.00 0.00 H new ATOM 215 N PHE A 14 0.559 -6.453 0.932 1.00 0.00 N ATOM 216 CA PHE A 14 -0.698 -6.956 1.483 1.00 0.00 C ATOM 217 C PHE A 14 -1.640 -7.488 0.392 1.00 0.00 C ATOM 218 O PHE A 14 -2.858 -7.454 0.569 1.00 0.00 O ATOM 219 CB PHE A 14 -1.391 -5.862 2.320 1.00 0.00 C ATOM 220 CG PHE A 14 -0.517 -4.991 3.213 1.00 0.00 C ATOM 221 CD1 PHE A 14 0.654 -5.494 3.816 1.00 0.00 C ATOM 222 CD2 PHE A 14 -0.885 -3.651 3.437 1.00 0.00 C ATOM 223 CE1 PHE A 14 1.511 -4.629 4.520 1.00 0.00 C ATOM 224 CE2 PHE A 14 -0.027 -2.786 4.137 1.00 0.00 C ATOM 225 CZ PHE A 14 1.183 -3.269 4.660 1.00 0.00 C ATOM 0 H PHE A 14 0.535 -5.461 0.694 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.457 -7.798 2.131 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.928 -5.206 1.635 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -2.138 -6.345 2.950 1.00 0.00 H new ATOM 0 HD1 PHE A 14 0.893 -6.544 3.737 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.832 -3.286 3.069 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.423 -5.010 4.954 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.298 -1.750 4.273 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.860 -2.598 5.168 1.00 0.00 H new ATOM 235 N GLY A 15 -1.098 -7.978 -0.732 1.00 0.00 N ATOM 236 CA GLY A 15 -1.872 -8.576 -1.812 1.00 0.00 C ATOM 237 C GLY A 15 -2.505 -7.529 -2.731 1.00 0.00 C ATOM 238 O GLY A 15 -2.286 -7.548 -3.941 1.00 0.00 O ATOM 0 H GLY A 15 -0.094 -7.966 -0.912 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.225 -9.227 -2.400 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.656 -9.204 -1.388 1.00 0.00 H new HETATM 242 N NH2 A 16 -3.311 -6.624 -2.174 1.00 0.00 N TER 245 NH2 A 16