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+ 137:sc= 0.00643 (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 -7.695 0.774 2.533 1.00 0.00 N ATOM 2 CA CYS A 1 -6.371 1.244 2.088 1.00 0.00 C ATOM 3 C CYS A 1 -6.436 2.679 1.565 1.00 0.00 C ATOM 4 O CYS A 1 -7.374 3.032 0.851 1.00 0.00 O ATOM 5 CB CYS A 1 -5.798 0.316 1.010 1.00 0.00 C ATOM 6 SG CYS A 1 -4.133 0.776 0.458 1.00 0.00 S ATOM 0 H1 CYS A 1 -7.847 -0.200 2.201 1.00 0.00 H new ATOM 0 H2 CYS A 1 -7.740 0.797 3.572 1.00 0.00 H new ATOM 0 H3 CYS A 1 -8.433 1.393 2.140 1.00 0.00 H new ATOM 0 HA CYS A 1 -5.710 1.227 2.954 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.774 -0.703 1.396 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -6.468 0.315 0.151 1.00 0.00 H new ATOM 13 N ARG A 2 -5.428 3.496 1.897 1.00 0.00 N ATOM 14 CA ARG A 2 -5.276 4.832 1.342 1.00 0.00 C ATOM 15 C ARG A 2 -4.870 4.700 -0.126 1.00 0.00 C ATOM 16 O ARG A 2 -3.737 4.318 -0.421 1.00 0.00 O ATOM 17 CB ARG A 2 -4.234 5.625 2.141 1.00 0.00 C ATOM 18 CG ARG A 2 -4.616 5.843 3.614 1.00 0.00 C ATOM 19 CD ARG A 2 -5.948 6.579 3.802 1.00 0.00 C ATOM 20 NE ARG A 2 -5.982 7.837 3.046 1.00 0.00 N ATOM 21 CZ ARG A 2 -7.082 8.578 2.833 1.00 0.00 C ATOM 22 NH1 ARG A 2 -8.269 8.211 3.338 1.00 0.00 N ATOM 23 NH2 ARG A 2 -6.992 9.701 2.108 1.00 0.00 N ATOM 0 H ARG A 2 -4.697 3.241 2.561 1.00 0.00 H new ATOM 0 HA ARG A 2 -6.217 5.378 1.407 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.280 5.100 2.097 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.087 6.595 1.666 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.672 4.875 4.113 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.825 6.410 4.105 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.768 5.937 3.479 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -6.104 6.786 4.861 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.103 8.174 2.652 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.346 7.358 3.893 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.095 8.784 3.167 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.093 9.988 1.722 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.823 10.269 1.942 1.00 0.00 H new ATOM 37 N ALA A 3 -5.816 4.989 -1.031 1.00 0.00 N ATOM 38 CA ALA A 3 -5.703 4.752 -2.464 1.00 0.00 C ATOM 39 C ALA A 3 -4.767 5.764 -3.134 1.00 0.00 C ATOM 40 O ALA A 3 -5.206 6.648 -3.867 1.00 0.00 O ATOM 41 CB ALA A 3 -7.101 4.760 -3.089 1.00 0.00 C ATOM 0 H ALA A 3 -6.708 5.408 -0.769 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.254 3.772 -2.628 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.021 4.583 -4.162 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.707 3.975 -2.636 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.572 5.728 -2.915 1.00 0.00 H new ATOM 47 N GLY A 4 -3.466 5.605 -2.882 1.00 0.00 N ATOM 48 CA GLY A 4 -2.389 6.400 -3.438 1.00 0.00 C ATOM 49 C GLY A 4 -1.213 6.355 -2.465 1.00 0.00 C ATOM 50 O GLY A 4 -0.201 5.728 -2.775 1.00 0.00 O ATOM 0 H GLY A 4 -3.127 4.879 -2.251 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -2.092 6.010 -4.412 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.716 7.428 -3.592 1.00 0.00 H new ATOM 54 N PRO A 5 -1.348 6.978 -1.280 1.00 0.00 N ATOM 55 CA PRO A 5 -0.344 6.964 -0.224 1.00 0.00 C ATOM 56 C PRO A 5 0.150 5.560 0.134 1.00 0.00 C ATOM 57 O PRO A 5 1.355 5.365 0.285 1.00 0.00 O ATOM 58 CB PRO A 5 -0.998 7.650 0.979 1.00 0.00 C ATOM 59 CG PRO A 5 -1.996 8.603 0.327 1.00 0.00 C ATOM 60 CD PRO A 5 -2.476 7.808 -0.886 1.00 0.00 C ATOM 0 HA PRO A 5 0.554 7.484 -0.558 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.493 6.932 1.633 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.267 8.184 1.586 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.817 8.851 0.999 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.527 9.543 0.036 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.344 7.197 -0.636 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -2.776 8.472 -1.696 1.00 0.00 H new ATOM 68 N LEU A 6 -0.774 4.598 0.280 1.00 0.00 N ATOM 69 CA LEU A 6 -0.475 3.229 0.689 1.00 0.00 C ATOM 70 C LEU A 6 -0.881 2.198 -0.367 1.00 0.00 C ATOM 71 O LEU A 6 -0.613 1.018 -0.164 1.00 0.00 O ATOM 72 CB LEU A 6 -1.173 2.915 2.021 1.00 0.00 C ATOM 73 CG LEU A 6 -0.764 3.833 3.186 1.00 0.00 C ATOM 74 CD1 LEU A 6 -1.593 3.462 4.421 1.00 0.00 C ATOM 75 CD2 LEU A 6 0.725 3.705 3.533 1.00 0.00 C ATOM 0 H LEU A 6 -1.767 4.759 0.112 1.00 0.00 H new ATOM 0 HA LEU A 6 0.606 3.159 0.809 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -2.251 2.988 1.878 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.957 1.882 2.295 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.947 4.863 2.879 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.312 4.106 5.254 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.652 3.594 4.201 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.404 2.422 4.687 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.964 4.372 4.361 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.944 2.677 3.821 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.326 3.975 2.664 1.00 0.00 H new ATOM 87 N GLN A 7 -1.510 2.604 -1.479 1.00 0.00 N ATOM 88 CA GLN A 7 -1.963 1.692 -2.529 1.00 0.00 C ATOM 89 C GLN A 7 -0.853 0.734 -2.958 1.00 0.00 C ATOM 90 O GLN A 7 -1.071 -0.473 -3.032 1.00 0.00 O ATOM 91 CB GLN A 7 -2.484 2.500 -3.720 1.00 0.00 C ATOM 92 CG GLN A 7 -3.015 1.611 -4.849 1.00 0.00 C ATOM 93 CD GLN A 7 -3.762 2.441 -5.889 1.00 0.00 C ATOM 94 OE1 GLN A 7 -4.969 2.291 -6.059 1.00 0.00 O ATOM 95 NE2 GLN A 7 -3.047 3.329 -6.583 1.00 0.00 N ATOM 0 H GLN A 7 -1.718 3.583 -1.673 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.774 1.081 -2.132 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -3.278 3.166 -3.383 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.682 3.130 -4.105 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.187 1.085 -5.324 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -3.680 0.852 -4.437 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -2.046 3.423 -6.412 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -3.502 3.913 -7.284 1.00 0.00 H new ATOM 104 N TRP A 8 0.340 1.281 -3.213 1.00 0.00 N ATOM 105 CA TRP A 8 1.519 0.510 -3.569 1.00 0.00 C ATOM 106 C TRP A 8 1.788 -0.600 -2.546 1.00 0.00 C ATOM 107 O TRP A 8 1.894 -1.754 -2.942 1.00 0.00 O ATOM 108 CB TRP A 8 2.719 1.443 -3.762 1.00 0.00 C ATOM 109 CG TRP A 8 3.212 2.154 -2.538 1.00 0.00 C ATOM 110 CD1 TRP A 8 2.619 3.214 -1.947 1.00 0.00 C ATOM 111 CD2 TRP A 8 4.388 1.853 -1.729 1.00 0.00 C ATOM 112 NE1 TRP A 8 3.332 3.589 -0.829 1.00 0.00 N ATOM 113 CE2 TRP A 8 4.443 2.789 -0.654 1.00 0.00 C ATOM 114 CE3 TRP A 8 5.408 0.878 -1.788 1.00 0.00 C ATOM 115 CZ2 TRP A 8 5.464 2.765 0.308 1.00 0.00 C ATOM 116 CZ3 TRP A 8 6.442 0.851 -0.833 1.00 0.00 C ATOM 117 CH2 TRP A 8 6.471 1.791 0.213 1.00 0.00 C ATOM 0 H TRP A 8 0.508 2.286 -3.175 1.00 0.00 H new ATOM 0 HA TRP A 8 1.341 0.007 -4.520 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.543 0.860 -4.174 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.454 2.191 -4.509 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.719 3.696 -2.299 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.072 4.358 -0.211 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.395 0.142 -2.578 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.475 3.487 1.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.218 0.103 -0.904 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.267 1.764 0.942 1.00 0.00 H new ATOM 128 N LEU A 9 1.851 -0.275 -1.247 1.00 0.00 N ATOM 129 CA LEU A 9 2.038 -1.253 -0.177 1.00 0.00 C ATOM 130 C LEU A 9 0.935 -2.310 -0.187 1.00 0.00 C ATOM 131 O LEU A 9 1.225 -3.503 -0.125 1.00 0.00 O ATOM 132 CB LEU A 9 2.075 -0.552 1.191 1.00 0.00 C ATOM 133 CG LEU A 9 3.473 -0.033 1.546 1.00 0.00 C ATOM 134 CD1 LEU A 9 3.367 1.132 2.534 1.00 0.00 C ATOM 135 CD2 LEU A 9 4.321 -1.147 2.171 1.00 0.00 C ATOM 0 H LEU A 9 1.772 0.685 -0.911 1.00 0.00 H new ATOM 0 HA LEU A 9 2.991 -1.753 -0.351 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.372 0.281 1.188 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.743 -1.248 1.961 1.00 0.00 H new ATOM 0 HG LEU A 9 3.952 0.307 0.628 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.366 1.493 2.779 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.790 1.940 2.084 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.870 0.794 3.443 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.309 -0.758 2.416 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.837 -1.506 3.079 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.420 -1.970 1.463 1.00 0.00 H new ATOM 147 N CYS A 10 -0.325 -1.866 -0.250 1.00 0.00 N ATOM 148 CA CYS A 10 -1.498 -2.724 -0.182 1.00 0.00 C ATOM 149 C CYS A 10 -1.468 -3.799 -1.270 1.00 0.00 C ATOM 150 O CYS A 10 -1.736 -4.964 -0.987 1.00 0.00 O ATOM 151 CB CYS A 10 -2.771 -1.872 -0.235 1.00 0.00 C ATOM 152 SG CYS A 10 -2.925 -0.723 1.162 1.00 0.00 S ATOM 0 H CYS A 10 -0.556 -0.878 -0.352 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.492 -3.256 0.769 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.782 -1.305 -1.166 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.640 -2.530 -0.253 1.00 0.00 H new ATOM 157 N GLU A 11 -1.112 -3.417 -2.502 1.00 0.00 N ATOM 158 CA GLU A 11 -0.993 -4.342 -3.619 1.00 0.00 C ATOM 159 C GLU A 11 0.287 -5.177 -3.506 1.00 0.00 C ATOM 160 O GLU A 11 0.230 -6.405 -3.467 1.00 0.00 O ATOM 161 CB GLU A 11 -1.017 -3.559 -4.942 1.00 0.00 C ATOM 162 CG GLU A 11 -2.328 -2.792 -5.163 1.00 0.00 C ATOM 163 CD GLU A 11 -3.534 -3.723 -5.243 1.00 0.00 C ATOM 164 OE1 GLU A 11 -3.667 -4.393 -6.290 1.00 0.00 O ATOM 165 OE2 GLU A 11 -4.298 -3.753 -4.254 1.00 0.00 O ATOM 0 H GLU A 11 -0.899 -2.450 -2.746 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.838 -5.030 -3.597 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -0.184 -2.856 -4.956 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.864 -4.251 -5.770 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.473 -2.082 -4.349 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.257 -2.212 -6.083 1.00 0.00 H new ATOM 172 N LYS A 12 1.440 -4.501 -3.491 1.00 0.00 N ATOM 173 CA LYS A 12 2.769 -5.087 -3.601 1.00 0.00 C ATOM 174 C LYS A 12 3.091 -6.008 -2.423 1.00 0.00 C ATOM 175 O LYS A 12 3.384 -7.185 -2.628 1.00 0.00 O ATOM 176 CB LYS A 12 3.788 -3.944 -3.723 1.00 0.00 C ATOM 177 CG LYS A 12 5.234 -4.400 -3.936 1.00 0.00 C ATOM 178 CD LYS A 12 6.095 -3.156 -4.193 1.00 0.00 C ATOM 179 CE LYS A 12 7.587 -3.490 -4.154 1.00 0.00 C ATOM 180 NZ LYS A 12 8.406 -2.296 -4.421 1.00 0.00 N ATOM 0 H LYS A 12 1.468 -3.486 -3.397 1.00 0.00 H new ATOM 0 HA LYS A 12 2.814 -5.718 -4.489 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.497 -3.302 -4.555 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.742 -3.336 -2.820 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.596 -4.939 -3.060 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.296 -5.086 -4.780 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.841 -2.731 -5.164 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.871 -2.396 -3.444 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.845 -3.901 -3.178 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.810 -4.260 -4.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 9.414 -2.552 -4.388 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.175 -1.920 -5.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.209 -1.572 -3.701 1.00 0.00 H new ATOM 194 N TYR A 13 3.057 -5.470 -1.199 1.00 0.00 N ATOM 195 CA TYR A 13 3.495 -6.174 -0.003 1.00 0.00 C ATOM 196 C TYR A 13 2.334 -6.948 0.612 1.00 0.00 C ATOM 197 O TYR A 13 2.471 -8.142 0.873 1.00 0.00 O ATOM 198 CB TYR A 13 4.091 -5.186 1.007 1.00 0.00 C ATOM 199 CG TYR A 13 5.466 -4.666 0.631 1.00 0.00 C ATOM 200 CD1 TYR A 13 5.600 -3.600 -0.276 1.00 0.00 C ATOM 201 CD2 TYR A 13 6.617 -5.248 1.196 1.00 0.00 C ATOM 202 CE1 TYR A 13 6.872 -3.091 -0.587 1.00 0.00 C ATOM 203 CE2 TYR A 13 7.891 -4.752 0.869 1.00 0.00 C ATOM 204 CZ TYR A 13 8.019 -3.670 -0.018 1.00 0.00 C ATOM 205 OH TYR A 13 9.256 -3.184 -0.326 1.00 0.00 O ATOM 0 H TYR A 13 2.720 -4.525 -1.016 1.00 0.00 H new ATOM 0 HA TYR A 13 4.271 -6.888 -0.279 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.412 -4.340 1.115 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.152 -5.672 1.981 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.722 -3.171 -0.735 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.521 -6.077 1.882 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.968 -2.255 -1.263 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.772 -5.203 1.300 1.00 0.00 H new ATOM 0 HH TYR A 13 9.938 -3.698 0.154 1.00 0.00 H new ATOM 215 N PHE A 14 1.193 -6.285 0.842 1.00 0.00 N ATOM 216 CA PHE A 14 0.085 -6.872 1.588 1.00 0.00 C ATOM 217 C PHE A 14 -0.855 -7.616 0.629 1.00 0.00 C ATOM 218 O PHE A 14 -2.074 -7.470 0.701 1.00 0.00 O ATOM 219 CB PHE A 14 -0.659 -5.784 2.382 1.00 0.00 C ATOM 220 CG PHE A 14 0.176 -4.754 3.132 1.00 0.00 C ATOM 221 CD1 PHE A 14 1.471 -5.049 3.606 1.00 0.00 C ATOM 222 CD2 PHE A 14 -0.376 -3.483 3.386 1.00 0.00 C ATOM 223 CE1 PHE A 14 2.227 -4.061 4.261 1.00 0.00 C ATOM 224 CE2 PHE A 14 0.376 -2.499 4.045 1.00 0.00 C ATOM 225 CZ PHE A 14 1.679 -2.786 4.483 1.00 0.00 C ATOM 0 H PHE A 14 1.018 -5.334 0.517 1.00 0.00 H new ATOM 0 HA PHE A 14 0.474 -7.595 2.305 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.308 -5.248 1.689 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.306 -6.281 3.105 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.883 -6.037 3.465 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.386 -3.265 3.071 1.00 0.00 H new ATOM 0 HE1 PHE A 14 3.230 -4.282 4.594 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -0.047 -1.520 4.216 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.259 -2.029 4.989 1.00 0.00 H new ATOM 235 N GLY A 15 -0.278 -8.421 -0.271 1.00 0.00 N ATOM 236 CA GLY A 15 -1.005 -9.138 -1.302 1.00 0.00 C ATOM 237 C GLY A 15 -0.021 -9.908 -2.176 1.00 0.00 C ATOM 238 O GLY A 15 -0.022 -11.137 -2.186 1.00 0.00 O ATOM 0 H GLY A 15 0.728 -8.589 -0.296 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.719 -9.825 -0.848 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.578 -8.439 -1.911 1.00 0.00 H new HETATM 242 N NH2 A 16 0.832 -9.188 -2.908 1.00 0.00 N TER 245 NH2 A 16