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+ 148:sc= 0.00716 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) 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 -7.407 -0.051 2.798 1.00 0.00 N ATOM 2 CA CYS A 1 -6.163 0.603 2.356 1.00 0.00 C ATOM 3 C CYS A 1 -6.427 2.022 1.856 1.00 0.00 C ATOM 4 O CYS A 1 -7.426 2.260 1.178 1.00 0.00 O ATOM 5 CB CYS A 1 -5.477 -0.214 1.256 1.00 0.00 C ATOM 6 SG CYS A 1 -3.894 0.478 0.703 1.00 0.00 S ATOM 0 H1 CYS A 1 -7.345 -1.073 2.616 1.00 0.00 H new ATOM 0 H2 CYS A 1 -7.542 0.112 3.816 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.213 0.346 2.274 1.00 0.00 H new ATOM 0 HA CYS A 1 -5.502 0.659 3.221 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.311 -1.228 1.620 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -6.148 -0.288 0.400 1.00 0.00 H new ATOM 13 N ARG A 2 -5.516 2.954 2.159 1.00 0.00 N ATOM 14 CA ARG A 2 -5.538 4.288 1.583 1.00 0.00 C ATOM 15 C ARG A 2 -5.094 4.189 0.122 1.00 0.00 C ATOM 16 O ARG A 2 -3.909 3.995 -0.152 1.00 0.00 O ATOM 17 CB ARG A 2 -4.629 5.233 2.378 1.00 0.00 C ATOM 18 CG ARG A 2 -5.099 5.401 3.829 1.00 0.00 C ATOM 19 CD ARG A 2 -4.359 6.557 4.510 1.00 0.00 C ATOM 20 NE ARG A 2 -2.908 6.336 4.529 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.991 7.267 4.842 1.00 0.00 C ATOM 22 NH1 ARG A 2 -2.362 8.510 5.183 1.00 0.00 N ATOM 23 NH2 ARG A 2 -0.690 6.952 4.815 1.00 0.00 N ATOM 0 H ARG A 2 -4.747 2.797 2.810 1.00 0.00 H new ATOM 0 HA ARG A 2 -6.546 4.699 1.628 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.610 4.847 2.370 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.605 6.207 1.890 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.173 5.589 3.849 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.926 4.477 4.381 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.579 7.488 3.987 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.723 6.671 5.531 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.570 5.405 4.286 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.351 8.759 5.207 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.655 9.207 5.418 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.399 6.009 4.558 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.010 7.655 5.052 1.00 0.00 H new ATOM 37 N ALA A 3 -6.057 4.304 -0.804 1.00 0.00 N ATOM 38 CA ALA A 3 -5.857 4.161 -2.240 1.00 0.00 C ATOM 39 C ALA A 3 -5.173 5.402 -2.824 1.00 0.00 C ATOM 40 O ALA A 3 -5.771 6.157 -3.589 1.00 0.00 O ATOM 41 CB ALA A 3 -7.208 3.883 -2.908 1.00 0.00 C ATOM 0 H ALA A 3 -7.026 4.506 -0.558 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.193 3.319 -2.436 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.067 3.775 -3.983 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.632 2.964 -2.503 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.888 4.712 -2.713 1.00 0.00 H new ATOM 47 N GLY A 4 -3.903 5.594 -2.461 1.00 0.00 N ATOM 48 CA GLY A 4 -3.059 6.672 -2.937 1.00 0.00 C ATOM 49 C GLY A 4 -1.683 6.551 -2.286 1.00 0.00 C ATOM 50 O GLY A 4 -0.752 6.065 -2.926 1.00 0.00 O ATOM 0 H GLY A 4 -3.425 4.977 -1.804 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.967 6.627 -4.022 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.507 7.636 -2.695 1.00 0.00 H new ATOM 54 N PRO A 5 -1.540 6.970 -1.017 1.00 0.00 N ATOM 55 CA PRO A 5 -0.269 6.970 -0.310 1.00 0.00 C ATOM 56 C PRO A 5 0.228 5.555 0.000 1.00 0.00 C ATOM 57 O PRO A 5 1.438 5.343 0.023 1.00 0.00 O ATOM 58 CB PRO A 5 -0.511 7.780 0.968 1.00 0.00 C ATOM 59 CG PRO A 5 -2.000 7.577 1.232 1.00 0.00 C ATOM 60 CD PRO A 5 -2.590 7.526 -0.177 1.00 0.00 C ATOM 0 HA PRO A 5 0.518 7.410 -0.922 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.098 7.417 1.796 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.266 8.833 0.830 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.191 6.657 1.784 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.422 8.394 1.818 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.486 6.905 -0.205 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.880 8.520 -0.517 1.00 0.00 H new ATOM 68 N LEU A 6 -0.685 4.604 0.246 1.00 0.00 N ATOM 69 CA LEU A 6 -0.349 3.224 0.586 1.00 0.00 C ATOM 70 C LEU A 6 -0.756 2.231 -0.505 1.00 0.00 C ATOM 71 O LEU A 6 -0.557 1.038 -0.308 1.00 0.00 O ATOM 72 CB LEU A 6 -1.027 2.829 1.909 1.00 0.00 C ATOM 73 CG LEU A 6 -0.643 3.695 3.118 1.00 0.00 C ATOM 74 CD1 LEU A 6 -1.432 3.203 4.338 1.00 0.00 C ATOM 75 CD2 LEU A 6 0.854 3.611 3.438 1.00 0.00 C ATOM 0 H LEU A 6 -1.689 4.780 0.213 1.00 0.00 H new ATOM 0 HA LEU A 6 0.736 3.179 0.685 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.108 2.877 1.775 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.780 1.791 2.131 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.877 4.732 2.878 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.172 3.807 5.207 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.500 3.292 4.141 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.185 2.160 4.534 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.078 4.240 4.300 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.121 2.578 3.663 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.430 3.955 2.579 1.00 0.00 H new ATOM 87 N GLN A 7 -1.326 2.678 -1.632 1.00 0.00 N ATOM 88 CA GLN A 7 -1.874 1.782 -2.648 1.00 0.00 C ATOM 89 C GLN A 7 -0.832 0.768 -3.126 1.00 0.00 C ATOM 90 O GLN A 7 -1.055 -0.438 -3.049 1.00 0.00 O ATOM 91 CB GLN A 7 -2.429 2.611 -3.811 1.00 0.00 C ATOM 92 CG GLN A 7 -3.217 1.749 -4.803 1.00 0.00 C ATOM 93 CD GLN A 7 -4.024 2.620 -5.763 1.00 0.00 C ATOM 94 OE1 GLN A 7 -5.250 2.548 -5.789 1.00 0.00 O ATOM 95 NE2 GLN A 7 -3.342 3.458 -6.545 1.00 0.00 N ATOM 0 H GLN A 7 -1.418 3.668 -1.861 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.687 1.206 -2.207 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -3.075 3.397 -3.420 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.607 3.103 -4.331 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.530 1.119 -5.368 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.887 1.083 -4.259 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.324 3.488 -6.494 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.839 4.068 -7.194 1.00 0.00 H new ATOM 104 N TRP A 8 0.319 1.276 -3.579 1.00 0.00 N ATOM 105 CA TRP A 8 1.482 0.492 -3.973 1.00 0.00 C ATOM 106 C TRP A 8 1.863 -0.532 -2.900 1.00 0.00 C ATOM 107 O TRP A 8 2.167 -1.680 -3.216 1.00 0.00 O ATOM 108 CB TRP A 8 2.653 1.448 -4.240 1.00 0.00 C ATOM 109 CG TRP A 8 3.158 2.202 -3.043 1.00 0.00 C ATOM 110 CD1 TRP A 8 2.601 3.317 -2.520 1.00 0.00 C ATOM 111 CD2 TRP A 8 4.267 1.862 -2.155 1.00 0.00 C ATOM 112 NE1 TRP A 8 3.286 3.698 -1.386 1.00 0.00 N ATOM 113 CE2 TRP A 8 4.330 2.838 -1.118 1.00 0.00 C ATOM 114 CE3 TRP A 8 5.207 0.808 -2.098 1.00 0.00 C ATOM 115 CZ2 TRP A 8 5.290 2.788 -0.096 1.00 0.00 C ATOM 116 CZ3 TRP A 8 6.189 0.762 -1.091 1.00 0.00 C ATOM 117 CH2 TRP A 8 6.233 1.749 -0.092 1.00 0.00 C ATOM 0 H TRP A 8 0.466 2.280 -3.683 1.00 0.00 H new ATOM 0 HA TRP A 8 1.240 -0.066 -4.877 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.479 0.874 -4.661 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.346 2.168 -4.998 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.746 3.833 -2.930 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.051 4.512 -0.818 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.171 0.024 -2.840 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.303 3.540 0.679 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 6.914 -0.038 -1.086 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.990 1.708 0.677 1.00 0.00 H new ATOM 128 N LEU A 9 1.856 -0.098 -1.635 1.00 0.00 N ATOM 129 CA LEU A 9 2.301 -0.869 -0.487 1.00 0.00 C ATOM 130 C LEU A 9 1.349 -2.047 -0.271 1.00 0.00 C ATOM 131 O LEU A 9 1.781 -3.190 -0.153 1.00 0.00 O ATOM 132 CB LEU A 9 2.383 0.073 0.732 1.00 0.00 C ATOM 133 CG LEU A 9 3.585 -0.210 1.646 1.00 0.00 C ATOM 134 CD1 LEU A 9 3.761 0.936 2.649 1.00 0.00 C ATOM 135 CD2 LEU A 9 3.400 -1.508 2.428 1.00 0.00 C ATOM 0 H LEU A 9 1.527 0.834 -1.382 1.00 0.00 H new ATOM 0 HA LEU A 9 3.294 -1.290 -0.647 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.438 1.104 0.382 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.465 -0.017 1.313 1.00 0.00 H new ATOM 0 HG LEU A 9 4.465 -0.301 1.009 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.615 0.728 3.293 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.932 1.868 2.110 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.861 1.028 3.258 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.269 -1.677 3.064 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.506 -1.436 3.047 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.293 -2.340 1.732 1.00 0.00 H new ATOM 147 N CYS A 10 0.043 -1.764 -0.262 1.00 0.00 N ATOM 148 CA CYS A 10 -1.007 -2.748 -0.069 1.00 0.00 C ATOM 149 C CYS A 10 -0.984 -3.807 -1.167 1.00 0.00 C ATOM 150 O CYS A 10 -1.081 -4.994 -0.868 1.00 0.00 O ATOM 151 CB CYS A 10 -2.364 -2.045 0.007 1.00 0.00 C ATOM 152 SG CYS A 10 -2.509 -0.869 1.379 1.00 0.00 S ATOM 0 H CYS A 10 -0.314 -0.818 -0.393 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.833 -3.268 0.873 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.542 -1.518 -0.930 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.147 -2.798 0.103 1.00 0.00 H new ATOM 157 N GLU A 11 -0.840 -3.394 -2.431 1.00 0.00 N ATOM 158 CA GLU A 11 -0.769 -4.328 -3.545 1.00 0.00 C ATOM 159 C GLU A 11 0.498 -5.186 -3.466 1.00 0.00 C ATOM 160 O GLU A 11 0.420 -6.409 -3.566 1.00 0.00 O ATOM 161 CB GLU A 11 -0.856 -3.574 -4.879 1.00 0.00 C ATOM 162 CG GLU A 11 -2.223 -2.904 -5.082 1.00 0.00 C ATOM 163 CD GLU A 11 -3.363 -3.920 -5.105 1.00 0.00 C ATOM 164 OE1 GLU A 11 -3.524 -4.570 -6.160 1.00 0.00 O ATOM 165 OE2 GLU A 11 -4.048 -4.034 -4.064 1.00 0.00 O ATOM 0 H GLU A 11 -0.771 -2.413 -2.702 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.621 -5.005 -3.483 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.073 -2.816 -4.917 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.669 -4.268 -5.699 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.396 -2.184 -4.282 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.217 -2.345 -6.018 1.00 0.00 H new ATOM 172 N LYS A 12 1.663 -4.552 -3.296 1.00 0.00 N ATOM 173 CA LYS A 12 2.947 -5.234 -3.356 1.00 0.00 C ATOM 174 C LYS A 12 3.135 -6.192 -2.174 1.00 0.00 C ATOM 175 O LYS A 12 3.457 -7.360 -2.381 1.00 0.00 O ATOM 176 CB LYS A 12 4.073 -4.196 -3.449 1.00 0.00 C ATOM 177 CG LYS A 12 5.427 -4.858 -3.737 1.00 0.00 C ATOM 178 CD LYS A 12 6.501 -3.830 -4.117 1.00 0.00 C ATOM 179 CE LYS A 12 6.908 -2.958 -2.926 1.00 0.00 C ATOM 180 NZ LYS A 12 7.925 -1.965 -3.309 1.00 0.00 N ATOM 0 H LYS A 12 1.735 -3.551 -3.113 1.00 0.00 H new ATOM 0 HA LYS A 12 2.978 -5.854 -4.252 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.843 -3.478 -4.236 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.132 -3.637 -2.515 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.753 -5.414 -2.858 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.313 -5.579 -4.546 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.379 -4.349 -4.503 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.127 -3.195 -4.920 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.030 -2.448 -2.530 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.297 -3.589 -2.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.179 -1.391 -2.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.771 -2.454 -3.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.544 -1.348 -4.054 1.00 0.00 H new ATOM 194 N TYR A 13 2.947 -5.699 -0.944 1.00 0.00 N ATOM 195 CA TYR A 13 3.179 -6.464 0.273 1.00 0.00 C ATOM 196 C TYR A 13 1.915 -7.209 0.700 1.00 0.00 C ATOM 197 O TYR A 13 1.960 -8.425 0.880 1.00 0.00 O ATOM 198 CB TYR A 13 3.658 -5.549 1.406 1.00 0.00 C ATOM 199 CG TYR A 13 5.042 -4.955 1.215 1.00 0.00 C ATOM 200 CD1 TYR A 13 5.209 -3.772 0.472 1.00 0.00 C ATOM 201 CD2 TYR A 13 6.149 -5.522 1.874 1.00 0.00 C ATOM 202 CE1 TYR A 13 6.451 -3.117 0.455 1.00 0.00 C ATOM 203 CE2 TYR A 13 7.406 -4.894 1.814 1.00 0.00 C ATOM 204 CZ TYR A 13 7.553 -3.682 1.119 1.00 0.00 C ATOM 205 OH TYR A 13 8.764 -3.055 1.091 1.00 0.00 O ATOM 0 H TYR A 13 2.626 -4.746 -0.771 1.00 0.00 H new ATOM 0 HA TYR A 13 3.958 -7.197 0.062 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.943 -4.734 1.521 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.648 -6.115 2.337 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.379 -3.366 -0.087 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.033 -6.442 2.427 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.559 -2.179 -0.069 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.258 -5.343 2.302 1.00 0.00 H new ATOM 0 HH TYR A 13 9.416 -3.580 1.601 1.00 0.00 H new ATOM 215 N PHE A 14 0.796 -6.494 0.881 1.00 0.00 N ATOM 216 CA PHE A 14 -0.403 -7.062 1.495 1.00 0.00 C ATOM 217 C PHE A 14 -1.337 -7.703 0.456 1.00 0.00 C ATOM 218 O PHE A 14 -2.529 -7.851 0.721 1.00 0.00 O ATOM 219 CB PHE A 14 -1.165 -5.995 2.307 1.00 0.00 C ATOM 220 CG PHE A 14 -0.371 -5.033 3.181 1.00 0.00 C ATOM 221 CD1 PHE A 14 0.880 -5.380 3.730 1.00 0.00 C ATOM 222 CD2 PHE A 14 -0.928 -3.773 3.477 1.00 0.00 C ATOM 223 CE1 PHE A 14 1.614 -4.431 4.466 1.00 0.00 C ATOM 224 CE2 PHE A 14 -0.197 -2.828 4.215 1.00 0.00 C ATOM 225 CZ PHE A 14 1.081 -3.150 4.697 1.00 0.00 C ATOM 0 H PHE A 14 0.701 -5.516 0.608 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.069 -7.849 2.171 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.747 -5.399 1.604 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.876 -6.515 2.949 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.276 -6.375 3.586 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.923 -3.532 3.134 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.589 -4.687 4.854 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.618 -1.853 4.412 1.00 0.00 H new ATOM 0 HZ PHE A 14 1.654 -2.416 5.244 1.00 0.00 H new ATOM 235 N GLY A 15 -0.820 -8.078 -0.725 1.00 0.00 N ATOM 236 CA GLY A 15 -1.593 -8.725 -1.776 1.00 0.00 C ATOM 237 C GLY A 15 -2.394 -7.718 -2.606 1.00 0.00 C ATOM 238 O GLY A 15 -2.256 -7.667 -3.826 1.00 0.00 O ATOM 0 H GLY A 15 0.159 -7.935 -0.971 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.921 -9.280 -2.430 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.274 -9.450 -1.330 1.00 0.00 H new HETATM 242 N NH2 A 16 -3.248 -6.926 -1.955 1.00 0.00 N TER 245 NH2 A 16