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 140:sc= -1.94 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -4.718 9.064 -3.444 1.00 0.00 C HETATM 2 O ACE A 1 -4.038 9.162 -2.422 1.00 0.00 O HETATM 3 CH3 ACE A 1 -5.997 9.877 -3.614 1.00 0.00 C HETATM 0 H1 ACE A 1 -5.907 10.517 -4.491 1.00 0.00 H new HETATM 0 H2 ACE A 1 -6.843 9.202 -3.743 1.00 0.00 H new HETATM 0 H3 ACE A 1 -6.156 10.494 -2.730 1.00 0.00 H new ATOM 7 N GLY A 2 -4.397 8.260 -4.453 1.00 0.00 N ATOM 8 CA GLY A 2 -3.198 7.435 -4.406 1.00 0.00 C ATOM 9 C GLY A 2 -3.422 6.201 -3.541 1.00 0.00 C ATOM 10 O GLY A 2 -4.555 5.882 -3.174 1.00 0.00 O ATOM 0 H GLY A 2 -4.947 8.163 -5.307 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.921 7.131 -5.415 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.366 8.017 -4.008 1.00 0.00 H new ATOM 14 N CYS A 3 -2.338 5.504 -3.222 1.00 0.00 N ATOM 15 CA CYS A 3 -2.437 4.302 -2.404 1.00 0.00 C ATOM 16 C CYS A 3 -2.980 4.637 -1.006 1.00 0.00 C ATOM 17 O CYS A 3 -2.470 5.549 -0.355 1.00 0.00 O ATOM 18 CB CYS A 3 -1.064 3.648 -2.276 1.00 0.00 C ATOM 19 SG CYS A 3 -1.256 2.059 -1.444 1.00 0.00 S ATOM 0 H CYS A 3 -1.391 5.747 -3.513 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.127 3.612 -2.890 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.619 3.507 -3.261 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.390 4.292 -1.711 1.00 0.00 H new ATOM 24 N PRO A 4 -3.994 3.937 -0.527 1.00 0.00 N ATOM 25 CA PRO A 4 -4.579 4.209 0.822 1.00 0.00 C ATOM 26 C PRO A 4 -3.617 3.859 1.956 1.00 0.00 C ATOM 27 O PRO A 4 -3.747 4.372 3.069 1.00 0.00 O ATOM 28 CB PRO A 4 -5.828 3.324 0.867 1.00 0.00 C ATOM 29 CG PRO A 4 -5.564 2.222 -0.099 1.00 0.00 C ATOM 30 CD PRO A 4 -4.690 2.820 -1.197 1.00 0.00 C ATOM 0 HA PRO A 4 -4.799 5.267 0.962 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.998 2.935 1.871 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.719 3.887 0.588 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.060 1.388 0.390 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.495 1.834 -0.511 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.985 2.088 -1.590 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.288 3.169 -2.038 1.00 0.00 H new ATOM 38 N CYS A 5 -2.657 2.986 1.669 1.00 0.00 N ATOM 39 CA CYS A 5 -1.680 2.575 2.676 1.00 0.00 C ATOM 40 C CYS A 5 -0.537 3.578 2.778 1.00 0.00 C ATOM 41 O CYS A 5 0.075 3.941 1.775 1.00 0.00 O ATOM 42 CB CYS A 5 -1.107 1.206 2.321 1.00 0.00 C ATOM 43 SG CYS A 5 -2.066 -0.092 3.137 1.00 0.00 S ATOM 0 H CYS A 5 -2.533 2.551 0.755 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.194 2.528 3.636 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.129 1.062 1.241 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.063 1.148 2.629 1.00 0.00 H new ATOM 48 N ILE A 6 -0.247 4.013 3.999 1.00 0.00 N ATOM 49 CA ILE A 6 0.833 4.962 4.221 1.00 0.00 C ATOM 50 C ILE A 6 2.165 4.350 3.793 1.00 0.00 C ATOM 51 O ILE A 6 2.970 4.992 3.118 1.00 0.00 O ATOM 52 CB ILE A 6 0.893 5.348 5.697 1.00 0.00 C ATOM 53 CG1 ILE A 6 -0.363 6.144 6.056 1.00 0.00 C ATOM 54 CG2 ILE A 6 2.130 6.214 5.948 1.00 0.00 C ATOM 55 CD1 ILE A 6 -0.440 6.318 7.572 1.00 0.00 C ATOM 0 H ILE A 6 -0.742 3.725 4.843 1.00 0.00 H new ATOM 0 HA ILE A 6 0.644 5.855 3.625 1.00 0.00 H new ATOM 0 HB ILE A 6 0.949 4.449 6.310 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.341 7.118 5.568 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.251 5.626 5.693 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.173 6.490 7.002 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.026 5.654 5.682 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.072 7.116 5.339 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.335 6.885 7.828 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.482 5.339 8.049 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.442 6.854 7.922 1.00 0.00 H new ATOM 67 N TRP A 7 2.388 3.099 4.190 1.00 0.00 N ATOM 68 CA TRP A 7 3.622 2.409 3.840 1.00 0.00 C ATOM 69 C TRP A 7 3.346 1.328 2.788 1.00 0.00 C ATOM 70 O TRP A 7 2.719 0.316 3.096 1.00 0.00 O ATOM 71 CB TRP A 7 4.225 1.774 5.095 1.00 0.00 C ATOM 72 CG TRP A 7 4.552 2.857 6.072 1.00 0.00 C ATOM 73 CD1 TRP A 7 3.700 3.353 6.995 1.00 0.00 C ATOM 74 CD2 TRP A 7 5.804 3.590 6.234 1.00 0.00 C ATOM 75 NE1 TRP A 7 4.343 4.347 7.711 1.00 0.00 N ATOM 76 CE2 TRP A 7 5.642 4.530 7.280 1.00 0.00 C ATOM 77 CE3 TRP A 7 7.048 3.531 5.582 1.00 0.00 C ATOM 78 CZ2 TRP A 7 6.678 5.382 7.663 1.00 0.00 C ATOM 79 CZ3 TRP A 7 8.094 4.387 5.966 1.00 0.00 C ATOM 80 CH2 TRP A 7 7.908 5.312 7.004 1.00 0.00 C ATOM 0 H TRP A 7 1.736 2.549 4.749 1.00 0.00 H new ATOM 0 HA TRP A 7 4.327 3.128 3.423 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.522 1.068 5.536 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.123 1.212 4.839 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.682 3.027 7.149 1.00 0.00 H new ATOM 0 HE1 TRP A 7 3.910 4.880 8.465 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.201 2.823 4.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.530 6.091 8.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 9.046 4.332 5.459 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.715 5.969 7.293 1.00 0.00 H new ATOM 91 N PRO A 8 3.783 1.514 1.558 1.00 0.00 N ATOM 92 CA PRO A 8 3.541 0.518 0.473 1.00 0.00 C ATOM 93 C PRO A 8 4.282 -0.794 0.709 1.00 0.00 C ATOM 94 O PRO A 8 3.878 -1.836 0.196 1.00 0.00 O ATOM 95 CB PRO A 8 4.033 1.231 -0.792 1.00 0.00 C ATOM 96 CG PRO A 8 5.035 2.221 -0.315 1.00 0.00 C ATOM 97 CD PRO A 8 4.551 2.673 1.056 1.00 0.00 C ATOM 0 HA PRO A 8 2.493 0.224 0.412 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.479 0.526 -1.494 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.211 1.722 -1.313 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.027 1.774 -0.252 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.109 3.065 -1.001 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.385 2.916 1.715 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.929 3.565 0.987 1.00 0.00 H new ATOM 105 N GLU A 9 5.354 -0.743 1.488 1.00 0.00 N ATOM 106 CA GLU A 9 6.122 -1.946 1.781 1.00 0.00 C ATOM 107 C GLU A 9 5.325 -2.878 2.699 1.00 0.00 C ATOM 108 O GLU A 9 5.593 -4.078 2.760 1.00 0.00 O ATOM 109 CB GLU A 9 7.446 -1.561 2.441 1.00 0.00 C ATOM 110 CG GLU A 9 7.182 -1.036 3.851 1.00 0.00 C ATOM 111 CD GLU A 9 8.469 -0.475 4.446 1.00 0.00 C ATOM 112 OE1 GLU A 9 9.485 -0.538 3.773 1.00 0.00 O ATOM 113 OE2 GLU A 9 8.419 0.010 5.565 1.00 0.00 O ATOM 0 H GLU A 9 5.709 0.108 1.924 1.00 0.00 H new ATOM 0 HA GLU A 9 6.326 -2.473 0.849 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.108 -2.426 2.482 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.952 -0.800 1.847 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.416 -0.261 3.822 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.799 -1.839 4.481 1.00 0.00 H new ATOM 120 N LEU A 10 4.342 -2.317 3.407 1.00 0.00 N ATOM 121 CA LEU A 10 3.511 -3.109 4.311 1.00 0.00 C ATOM 122 C LEU A 10 2.178 -3.481 3.653 1.00 0.00 C ATOM 123 O LEU A 10 1.392 -4.242 4.217 1.00 0.00 O ATOM 124 CB LEU A 10 3.241 -2.314 5.593 1.00 0.00 C ATOM 125 CG LEU A 10 4.569 -1.899 6.234 1.00 0.00 C ATOM 126 CD1 LEU A 10 4.298 -1.066 7.488 1.00 0.00 C ATOM 127 CD2 LEU A 10 5.375 -3.144 6.615 1.00 0.00 C ATOM 0 H LEU A 10 4.105 -1.326 3.371 1.00 0.00 H new ATOM 0 HA LEU A 10 4.047 -4.028 4.549 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.644 -1.431 5.365 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.662 -2.918 6.292 1.00 0.00 H new ATOM 0 HG LEU A 10 5.139 -1.306 5.519 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.245 -0.773 7.941 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.733 -0.174 7.217 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.722 -1.657 8.200 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.318 -2.842 7.070 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.805 -3.743 7.325 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.576 -3.735 5.721 1.00 0.00 H new ATOM 139 N CYS A 11 1.929 -2.942 2.457 1.00 0.00 N ATOM 140 CA CYS A 11 0.693 -3.225 1.736 1.00 0.00 C ATOM 141 C CYS A 11 0.998 -3.663 0.307 1.00 0.00 C ATOM 142 O CYS A 11 0.682 -2.968 -0.656 1.00 0.00 O ATOM 143 CB CYS A 11 -0.193 -1.979 1.713 1.00 0.00 C ATOM 144 SG CYS A 11 -0.723 -1.577 3.397 1.00 0.00 S ATOM 0 H CYS A 11 2.566 -2.310 1.972 1.00 0.00 H new ATOM 0 HA CYS A 11 0.170 -4.033 2.248 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.354 -1.140 1.283 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.063 -2.151 1.079 1.00 0.00 H new ATOM 149 N PRO A 12 1.601 -4.810 0.167 1.00 0.00 N ATOM 150 CA PRO A 12 1.966 -5.383 -1.160 1.00 0.00 C ATOM 151 C PRO A 12 0.734 -5.824 -1.946 1.00 0.00 C ATOM 152 O PRO A 12 0.775 -5.956 -3.171 1.00 0.00 O ATOM 153 CB PRO A 12 2.857 -6.577 -0.805 1.00 0.00 C ATOM 154 CG PRO A 12 2.440 -6.975 0.569 1.00 0.00 C ATOM 155 CD PRO A 12 1.995 -5.692 1.269 1.00 0.00 C ATOM 0 HA PRO A 12 2.464 -4.658 -1.803 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.720 -7.396 -1.512 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.912 -6.304 -0.834 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.628 -7.701 0.534 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.265 -7.445 1.105 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.164 -5.876 1.951 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.802 -5.258 1.860 1.00 0.00 H new ATOM 163 N TRP A 13 -0.363 -6.046 -1.228 1.00 0.00 N ATOM 164 CA TRP A 13 -1.614 -6.468 -1.854 1.00 0.00 C ATOM 165 C TRP A 13 -2.346 -5.282 -2.489 1.00 0.00 C ATOM 166 O TRP A 13 -3.421 -5.452 -3.067 1.00 0.00 O ATOM 167 CB TRP A 13 -2.527 -7.161 -0.833 1.00 0.00 C ATOM 168 CG TRP A 13 -2.579 -6.364 0.432 1.00 0.00 C ATOM 169 CD1 TRP A 13 -3.358 -5.282 0.636 1.00 0.00 C ATOM 170 CD2 TRP A 13 -1.841 -6.577 1.670 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.131 -4.798 1.913 1.00 0.00 N ATOM 172 CE2 TRP A 13 -2.209 -5.567 2.592 1.00 0.00 C ATOM 173 CE3 TRP A 13 -0.896 -7.534 2.079 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.654 -5.508 3.871 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -0.339 -7.480 3.368 1.00 0.00 C ATOM 176 CH2 TRP A 13 -0.717 -6.468 4.262 1.00 0.00 C ATOM 0 H TRP A 13 -0.412 -5.941 -0.215 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.363 -7.178 -2.642 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.530 -7.270 -1.245 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.157 -8.165 -0.625 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.047 -4.861 -0.081 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.589 -3.974 2.304 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.596 -8.316 1.398 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.947 -4.725 4.555 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.384 -8.222 3.672 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.285 -6.431 5.251 1.00 0.00 H new ATOM 187 N ILE A 14 -1.763 -4.087 -2.392 1.00 0.00 N ATOM 188 CA ILE A 14 -2.377 -2.898 -2.977 1.00 0.00 C ATOM 189 C ILE A 14 -1.625 -2.501 -4.246 1.00 0.00 C ATOM 190 O ILE A 14 -0.460 -2.106 -4.189 1.00 0.00 O ATOM 191 CB ILE A 14 -2.320 -1.740 -1.979 1.00 0.00 C ATOM 192 CG1 ILE A 14 -2.978 -2.140 -0.653 1.00 0.00 C ATOM 193 CG2 ILE A 14 -3.031 -0.517 -2.561 1.00 0.00 C ATOM 194 CD1 ILE A 14 -4.477 -2.400 -0.846 1.00 0.00 C ATOM 0 H ILE A 14 -0.875 -3.919 -1.919 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.416 -3.120 -3.220 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.275 -1.495 -1.790 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.497 -3.035 -0.258 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.833 -1.349 0.083 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.987 0.304 -1.846 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.541 -0.218 -3.487 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.073 -0.765 -2.765 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.923 -2.682 0.108 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.958 -1.496 -1.218 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.617 -3.207 -1.565 1.00 0.00 H new ATOM 206 N ARG A 15 -2.300 -2.610 -5.384 1.00 0.00 N ATOM 207 CA ARG A 15 -1.688 -2.273 -6.665 1.00 0.00 C ATOM 208 C ARG A 15 -1.186 -0.835 -6.667 1.00 0.00 C ATOM 209 O ARG A 15 -0.189 -0.515 -7.315 1.00 0.00 O ATOM 210 CB ARG A 15 -2.721 -2.463 -7.782 1.00 0.00 C ATOM 211 CG ARG A 15 -3.842 -1.430 -7.632 1.00 0.00 C ATOM 212 CD ARG A 15 -4.895 -1.650 -8.715 1.00 0.00 C ATOM 213 NE ARG A 15 -4.315 -1.415 -10.030 1.00 0.00 N ATOM 214 CZ ARG A 15 -5.000 -1.636 -11.154 1.00 0.00 C ATOM 215 NH1 ARG A 15 -6.235 -2.072 -11.110 1.00 0.00 N ATOM 216 NH2 ARG A 15 -4.433 -1.420 -12.310 1.00 0.00 N ATOM 0 H ARG A 15 -3.267 -2.928 -5.447 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.835 -2.931 -6.830 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.242 -2.355 -8.755 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.134 -3.471 -7.740 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.298 -1.515 -6.646 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.433 -0.422 -7.708 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.282 -2.667 -8.656 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.738 -0.978 -8.555 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.357 -1.071 -10.094 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.683 -2.246 -10.210 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.749 -2.237 -11.976 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.471 -1.084 -12.351 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.952 -1.587 -13.172 1.00 0.00 H new ATOM 230 N SER A 16 -1.881 0.028 -5.941 1.00 0.00 N ATOM 231 CA SER A 16 -1.496 1.429 -5.870 1.00 0.00 C ATOM 232 C SER A 16 -0.136 1.584 -5.191 1.00 0.00 C ATOM 233 O SER A 16 0.687 2.399 -5.607 1.00 0.00 O ATOM 234 CB SER A 16 -2.548 2.230 -5.107 1.00 0.00 C ATOM 235 OG SER A 16 -2.167 3.598 -5.100 1.00 0.00 O ATOM 0 H SER A 16 -2.709 -0.215 -5.396 1.00 0.00 H new ATOM 0 HA SER A 16 -1.424 1.812 -6.888 1.00 0.00 H new ATOM 0 HB2 SER A 16 -3.525 2.113 -5.576 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.638 1.858 -4.086 1.00 0.00 H new ATOM 0 HG SER A 16 -2.960 4.159 -5.232 1.00 0.00 H new ATOM 241 N CYS A 17 0.084 0.799 -4.139 1.00 0.00 N ATOM 242 CA CYS A 17 1.337 0.856 -3.393 1.00 0.00 C ATOM 243 C CYS A 17 2.422 0.065 -4.114 1.00 0.00 C ATOM 244 O CYS A 17 3.604 0.397 -4.025 1.00 0.00 O ATOM 245 CB CYS A 17 1.122 0.281 -1.993 1.00 0.00 C ATOM 246 SG CYS A 17 0.614 1.602 -0.865 1.00 0.00 S ATOM 0 H CYS A 17 -0.588 0.118 -3.785 1.00 0.00 H new ATOM 0 HA CYS A 17 1.657 1.895 -3.317 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.361 -0.499 -2.022 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.041 -0.184 -1.635 1.00 0.00 H new HETATM 251 N NH2 A 18 2.084 -0.970 -4.835 1.00 0.00 N TER 254 NH2 A 18