USER MOD reduce.3.24.130724 H: found=0, std=0, add=120, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 122 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 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -5.227 8.664 -4.093 1.00 0.00 C HETATM 2 O ACE A 1 -4.691 9.004 -3.039 1.00 0.00 O HETATM 3 CH3 ACE A 1 -6.571 9.254 -4.511 1.00 0.00 C HETATM 0 H1 ACE A 1 -6.461 9.769 -5.465 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.304 8.454 -4.613 1.00 0.00 H new HETATM 0 H3 ACE A 1 -6.909 9.962 -3.754 1.00 0.00 H new ATOM 7 N GLY A 2 -4.690 7.782 -4.928 1.00 0.00 N ATOM 8 CA GLY A 2 -3.408 7.156 -4.639 1.00 0.00 C ATOM 9 C GLY A 2 -3.577 5.971 -3.699 1.00 0.00 C ATOM 10 O GLY A 2 -4.693 5.616 -3.325 1.00 0.00 O ATOM 0 H GLY A 2 -5.120 7.487 -5.805 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.944 6.824 -5.568 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.736 7.887 -4.190 1.00 0.00 H new ATOM 14 N CYS A 3 -2.463 5.357 -3.329 1.00 0.00 N ATOM 15 CA CYS A 3 -2.508 4.205 -2.441 1.00 0.00 C ATOM 16 C CYS A 3 -3.015 4.603 -1.047 1.00 0.00 C ATOM 17 O CYS A 3 -2.502 5.551 -0.450 1.00 0.00 O ATOM 18 CB CYS A 3 -1.124 3.575 -2.317 1.00 0.00 C ATOM 19 SG CYS A 3 -1.262 2.078 -1.321 1.00 0.00 S ATOM 0 H CYS A 3 -1.527 5.633 -3.626 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.199 3.480 -2.871 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.726 3.338 -3.304 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.429 4.275 -1.853 1.00 0.00 H new ATOM 24 N PRO A 4 -4.005 3.913 -0.516 1.00 0.00 N ATOM 25 CA PRO A 4 -4.568 4.226 0.835 1.00 0.00 C ATOM 26 C PRO A 4 -3.603 3.865 1.964 1.00 0.00 C ATOM 27 O PRO A 4 -3.727 4.364 3.082 1.00 0.00 O ATOM 28 CB PRO A 4 -5.843 3.379 0.901 1.00 0.00 C ATOM 29 CG PRO A 4 -5.589 2.228 -0.008 1.00 0.00 C ATOM 30 CD PRO A 4 -4.696 2.757 -1.126 1.00 0.00 C ATOM 0 HA PRO A 4 -4.755 5.292 0.964 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.041 3.042 1.919 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.714 3.951 0.580 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.103 1.411 0.525 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.523 1.835 -0.409 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.987 2.000 -1.462 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.281 3.055 -1.996 1.00 0.00 H new ATOM 38 N CYS A 5 -2.647 2.995 1.660 1.00 0.00 N ATOM 39 CA CYS A 5 -1.666 2.571 2.653 1.00 0.00 C ATOM 40 C CYS A 5 -0.516 3.568 2.752 1.00 0.00 C ATOM 41 O CYS A 5 0.104 3.917 1.747 1.00 0.00 O ATOM 42 CB CYS A 5 -1.101 1.202 2.278 1.00 0.00 C ATOM 43 SG CYS A 5 -2.093 -0.105 3.039 1.00 0.00 S ATOM 0 H CYS A 5 -2.530 2.571 0.740 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.171 2.517 3.617 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.099 1.084 1.194 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.065 1.124 2.609 1.00 0.00 H new ATOM 48 N ILE A 6 -0.228 4.012 3.972 1.00 0.00 N ATOM 49 CA ILE A 6 0.858 4.956 4.191 1.00 0.00 C ATOM 50 C ILE A 6 2.184 4.336 3.776 1.00 0.00 C ATOM 51 O ILE A 6 2.986 4.969 3.093 1.00 0.00 O ATOM 52 CB ILE A 6 0.920 5.349 5.666 1.00 0.00 C ATOM 53 CG1 ILE A 6 -0.323 6.166 6.015 1.00 0.00 C ATOM 54 CG2 ILE A 6 2.172 6.191 5.923 1.00 0.00 C ATOM 55 CD1 ILE A 6 -0.420 6.331 7.532 1.00 0.00 C ATOM 0 H ILE A 6 -0.728 3.735 4.817 1.00 0.00 H new ATOM 0 HA ILE A 6 0.673 5.845 3.588 1.00 0.00 H new ATOM 0 HB ILE A 6 0.959 4.451 6.283 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.274 7.144 5.535 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.216 5.669 5.635 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.213 6.470 6.976 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.059 5.612 5.666 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.137 7.092 5.310 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.307 6.914 7.779 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.489 5.350 8.001 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.467 6.847 7.899 1.00 0.00 H new ATOM 67 N TRP A 7 2.408 3.092 4.186 1.00 0.00 N ATOM 68 CA TRP A 7 3.643 2.405 3.838 1.00 0.00 C ATOM 69 C TRP A 7 3.364 1.331 2.780 1.00 0.00 C ATOM 70 O TRP A 7 2.730 0.319 3.076 1.00 0.00 O ATOM 71 CB TRP A 7 4.258 1.762 5.079 1.00 0.00 C ATOM 72 CG TRP A 7 4.559 2.833 6.073 1.00 0.00 C ATOM 73 CD1 TRP A 7 3.696 3.283 7.012 1.00 0.00 C ATOM 74 CD2 TRP A 7 5.789 3.598 6.245 1.00 0.00 C ATOM 75 NE1 TRP A 7 4.316 4.277 7.747 1.00 0.00 N ATOM 76 CE2 TRP A 7 5.607 4.508 7.314 1.00 0.00 C ATOM 77 CE3 TRP A 7 7.032 3.593 5.585 1.00 0.00 C ATOM 78 CZ2 TRP A 7 6.619 5.380 7.714 1.00 0.00 C ATOM 79 CZ3 TRP A 7 8.054 4.472 5.985 1.00 0.00 C ATOM 80 CH2 TRP A 7 7.848 5.363 7.048 1.00 0.00 C ATOM 0 H TRP A 7 1.759 2.546 4.752 1.00 0.00 H new ATOM 0 HA TRP A 7 4.346 3.133 3.433 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.571 1.032 5.506 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.169 1.225 4.814 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.688 2.925 7.163 1.00 0.00 H new ATOM 0 HE1 TRP A 7 3.873 4.779 8.516 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.202 2.910 4.766 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.454 6.064 8.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 9.003 4.461 5.470 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.637 6.035 7.352 1.00 0.00 H new ATOM 91 N PRO A 8 3.804 1.528 1.553 1.00 0.00 N ATOM 92 CA PRO A 8 3.567 0.546 0.454 1.00 0.00 C ATOM 93 C PRO A 8 4.311 -0.767 0.680 1.00 0.00 C ATOM 94 O PRO A 8 3.941 -1.805 0.130 1.00 0.00 O ATOM 95 CB PRO A 8 4.057 1.280 -0.803 1.00 0.00 C ATOM 96 CG PRO A 8 5.039 2.286 -0.317 1.00 0.00 C ATOM 97 CD PRO A 8 4.571 2.695 1.074 1.00 0.00 C ATOM 0 HA PRO A 8 2.521 0.248 0.383 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.520 0.588 -1.507 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.229 1.760 -1.325 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.044 1.865 -0.282 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.077 3.147 -0.984 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.414 2.915 1.730 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.952 3.592 1.039 1.00 0.00 H new ATOM 105 N GLU A 9 5.349 -0.716 1.498 1.00 0.00 N ATOM 106 CA GLU A 9 6.120 -1.908 1.799 1.00 0.00 C ATOM 107 C GLU A 9 5.330 -2.845 2.718 1.00 0.00 C ATOM 108 O GLU A 9 5.636 -4.033 2.816 1.00 0.00 O ATOM 109 CB GLU A 9 7.436 -1.507 2.464 1.00 0.00 C ATOM 110 CG GLU A 9 7.158 -0.980 3.871 1.00 0.00 C ATOM 111 CD GLU A 9 8.434 -0.405 4.474 1.00 0.00 C ATOM 112 OE1 GLU A 9 9.435 -0.383 3.778 1.00 0.00 O ATOM 113 OE2 GLU A 9 8.392 0.003 5.623 1.00 0.00 O ATOM 0 H GLU A 9 5.675 0.132 1.962 1.00 0.00 H new ATOM 0 HA GLU A 9 6.329 -2.438 0.870 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.107 -2.364 2.512 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.937 -0.742 1.870 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.385 -0.212 3.834 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.779 -1.784 4.501 1.00 0.00 H new ATOM 120 N LEU A 10 4.314 -2.303 3.393 1.00 0.00 N ATOM 121 CA LEU A 10 3.495 -3.105 4.299 1.00 0.00 C ATOM 122 C LEU A 10 2.164 -3.487 3.647 1.00 0.00 C ATOM 123 O LEU A 10 1.376 -4.234 4.226 1.00 0.00 O ATOM 124 CB LEU A 10 3.224 -2.312 5.579 1.00 0.00 C ATOM 125 CG LEU A 10 4.552 -1.860 6.191 1.00 0.00 C ATOM 126 CD1 LEU A 10 4.285 -1.033 7.447 1.00 0.00 C ATOM 127 CD2 LEU A 10 5.400 -3.083 6.554 1.00 0.00 C ATOM 0 H LEU A 10 4.042 -1.322 3.330 1.00 0.00 H new ATOM 0 HA LEU A 10 4.039 -4.020 4.533 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.600 -1.446 5.358 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.674 -2.927 6.291 1.00 0.00 H new ATOM 0 HG LEU A 10 5.091 -1.252 5.464 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.233 -0.713 7.880 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.691 -0.157 7.186 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.741 -1.638 8.172 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.344 -2.755 6.989 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.862 -3.698 7.276 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.598 -3.668 5.656 1.00 0.00 H new ATOM 139 N CYS A 11 1.920 -2.973 2.444 1.00 0.00 N ATOM 140 CA CYS A 11 0.687 -3.270 1.733 1.00 0.00 C ATOM 141 C CYS A 11 0.988 -3.739 0.312 1.00 0.00 C ATOM 142 O CYS A 11 0.658 -3.066 -0.663 1.00 0.00 O ATOM 143 CB CYS A 11 -0.196 -2.021 1.681 1.00 0.00 C ATOM 144 SG CYS A 11 -0.759 -1.592 3.348 1.00 0.00 S ATOM 0 H CYS A 11 2.558 -2.352 1.946 1.00 0.00 H new ATOM 0 HA CYS A 11 0.164 -4.066 2.264 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.361 -1.189 1.251 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.054 -2.199 1.033 1.00 0.00 H new ATOM 149 N PRO A 12 1.595 -4.888 0.185 1.00 0.00 N ATOM 150 CA PRO A 12 1.941 -5.479 -1.142 1.00 0.00 C ATOM 151 C PRO A 12 0.691 -5.926 -1.898 1.00 0.00 C ATOM 152 O PRO A 12 0.719 -6.118 -3.113 1.00 0.00 O ATOM 153 CB PRO A 12 2.833 -6.669 -0.788 1.00 0.00 C ATOM 154 CG PRO A 12 2.440 -7.049 0.599 1.00 0.00 C ATOM 155 CD PRO A 12 2.014 -5.754 1.293 1.00 0.00 C ATOM 0 HA PRO A 12 2.434 -4.766 -1.803 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.681 -7.496 -1.482 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.888 -6.400 -0.839 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.624 -7.771 0.588 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.272 -7.517 1.125 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.200 -5.926 1.997 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.836 -5.313 1.857 1.00 0.00 H new ATOM 163 N TRP A 13 -0.403 -6.075 -1.159 1.00 0.00 N ATOM 164 CA TRP A 13 -1.671 -6.487 -1.744 1.00 0.00 C ATOM 165 C TRP A 13 -2.396 -5.295 -2.380 1.00 0.00 C ATOM 166 O TRP A 13 -3.542 -5.418 -2.812 1.00 0.00 O ATOM 167 CB TRP A 13 -2.568 -7.139 -0.680 1.00 0.00 C ATOM 168 CG TRP A 13 -2.546 -6.328 0.577 1.00 0.00 C ATOM 169 CD1 TRP A 13 -3.264 -5.207 0.788 1.00 0.00 C ATOM 170 CD2 TRP A 13 -1.785 -6.565 1.797 1.00 0.00 C ATOM 171 NE1 TRP A 13 -2.972 -4.718 2.048 1.00 0.00 N ATOM 172 CE2 TRP A 13 -2.071 -5.525 2.713 1.00 0.00 C ATOM 173 CE3 TRP A 13 -0.878 -7.565 2.191 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.478 -5.479 3.975 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -0.283 -7.524 3.462 1.00 0.00 C ATOM 176 CH2 TRP A 13 -0.581 -6.481 4.352 1.00 0.00 C ATOM 0 H TRP A 13 -0.436 -5.916 -0.152 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.458 -7.218 -2.524 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.589 -7.219 -1.053 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.224 -8.153 -0.474 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.955 -4.763 0.087 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.373 -3.865 2.438 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.638 -8.369 1.512 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.711 -4.674 4.656 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.408 -8.300 3.756 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.117 -6.453 5.327 1.00 0.00 H new ATOM 187 N ILE A 14 -1.726 -4.146 -2.438 1.00 0.00 N ATOM 188 CA ILE A 14 -2.325 -2.953 -3.033 1.00 0.00 C ATOM 189 C ILE A 14 -1.573 -2.572 -4.304 1.00 0.00 C ATOM 190 O ILE A 14 -0.363 -2.344 -4.276 1.00 0.00 O ATOM 191 CB ILE A 14 -2.259 -1.794 -2.043 1.00 0.00 C ATOM 192 CG1 ILE A 14 -2.917 -2.192 -0.722 1.00 0.00 C ATOM 193 CG2 ILE A 14 -2.967 -0.571 -2.620 1.00 0.00 C ATOM 194 CD1 ILE A 14 -4.406 -2.507 -0.920 1.00 0.00 C ATOM 0 H ILE A 14 -0.778 -4.016 -2.084 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.366 -3.165 -3.278 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.212 -1.550 -1.861 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.410 -3.063 -0.307 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.806 -1.384 0.001 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.914 0.251 -1.906 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.482 -0.275 -3.550 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.011 -0.814 -2.817 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.849 -2.787 0.036 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.915 -1.626 -1.312 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.513 -3.331 -1.625 1.00 0.00 H new ATOM 206 N ARG A 15 -2.294 -2.508 -5.413 1.00 0.00 N ATOM 207 CA ARG A 15 -1.682 -2.159 -6.687 1.00 0.00 C ATOM 208 C ARG A 15 -1.166 -0.725 -6.663 1.00 0.00 C ATOM 209 O ARG A 15 -0.161 -0.405 -7.299 1.00 0.00 O ATOM 210 CB ARG A 15 -2.708 -2.321 -7.808 1.00 0.00 C ATOM 211 CG ARG A 15 -3.817 -1.282 -7.636 1.00 0.00 C ATOM 212 CD ARG A 15 -4.897 -1.510 -8.690 1.00 0.00 C ATOM 213 NE ARG A 15 -5.507 -2.820 -8.511 1.00 0.00 N ATOM 214 CZ ARG A 15 -6.339 -3.334 -9.419 1.00 0.00 C ATOM 215 NH1 ARG A 15 -6.637 -2.667 -10.505 1.00 0.00 N ATOM 216 NH2 ARG A 15 -6.860 -4.513 -9.224 1.00 0.00 N ATOM 0 H ARG A 15 -3.296 -2.692 -5.458 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.838 -2.826 -6.863 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.226 -2.197 -8.778 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.130 -3.326 -7.788 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.247 -1.356 -6.637 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.406 -0.277 -7.732 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.658 -0.733 -8.615 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.463 -1.436 -9.687 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.293 -3.358 -7.671 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.232 -1.744 -10.664 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.274 -3.070 -11.192 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.631 -5.038 -8.380 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.496 -4.910 -9.915 1.00 0.00 H new ATOM 230 N SER A 16 -1.862 0.135 -5.931 1.00 0.00 N ATOM 231 CA SER A 16 -1.471 1.534 -5.833 1.00 0.00 C ATOM 232 C SER A 16 -0.116 1.677 -5.146 1.00 0.00 C ATOM 233 O SER A 16 0.709 2.500 -5.542 1.00 0.00 O ATOM 234 CB SER A 16 -2.527 2.312 -5.059 1.00 0.00 C ATOM 235 OG SER A 16 -3.738 2.337 -5.803 1.00 0.00 O ATOM 0 H SER A 16 -2.697 -0.111 -5.399 1.00 0.00 H new ATOM 0 HA SER A 16 -1.387 1.938 -6.842 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.695 1.849 -4.086 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.181 3.329 -4.873 1.00 0.00 H new ATOM 0 HG SER A 16 -4.418 2.836 -5.304 1.00 0.00 H new ATOM 241 N CYS A 17 0.102 0.875 -4.110 1.00 0.00 N ATOM 242 CA CYS A 17 1.353 0.915 -3.364 1.00 0.00 C ATOM 243 C CYS A 17 2.427 0.106 -4.083 1.00 0.00 C ATOM 244 O CYS A 17 3.614 0.236 -3.786 1.00 0.00 O ATOM 245 CB CYS A 17 1.128 0.344 -1.962 1.00 0.00 C ATOM 246 SG CYS A 17 0.644 1.669 -0.826 1.00 0.00 S ATOM 0 H CYS A 17 -0.572 0.190 -3.768 1.00 0.00 H new ATOM 0 HA CYS A 17 1.688 1.950 -3.289 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.353 -0.422 -1.992 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.039 -0.138 -1.606 1.00 0.00 H new HETATM 251 N NH2 A 18 2.079 -0.729 -5.025 1.00 0.00 N TER 254 NH2 A 18