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 -5.401 7.411 -5.776 1.00 0.00 C HETATM 2 O ACE A 1 -5.166 6.379 -6.404 1.00 0.00 O HETATM 3 CH3 ACE A 1 -6.696 8.185 -6.001 1.00 0.00 C HETATM 0 H1 ACE A 1 -7.255 8.238 -5.067 1.00 0.00 H new HETATM 0 H2 ACE A 1 -6.462 9.194 -6.342 1.00 0.00 H new HETATM 0 H3 ACE A 1 -7.297 7.677 -6.756 1.00 0.00 H new ATOM 7 N GLY A 2 -4.565 7.916 -4.875 1.00 0.00 N ATOM 8 CA GLY A 2 -3.295 7.263 -4.575 1.00 0.00 C ATOM 9 C GLY A 2 -3.500 6.083 -3.634 1.00 0.00 C ATOM 10 O GLY A 2 -4.619 5.809 -3.199 1.00 0.00 O ATOM 0 H GLY A 2 -4.741 8.768 -4.343 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.831 6.920 -5.499 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.611 7.980 -4.122 1.00 0.00 H new ATOM 14 N CYS A 3 -2.412 5.385 -3.323 1.00 0.00 N ATOM 15 CA CYS A 3 -2.484 4.234 -2.434 1.00 0.00 C ATOM 16 C CYS A 3 -2.960 4.660 -1.047 1.00 0.00 C ATOM 17 O CYS A 3 -2.421 5.597 -0.455 1.00 0.00 O ATOM 18 CB CYS A 3 -1.114 3.570 -2.321 1.00 0.00 C ATOM 19 SG CYS A 3 -1.272 2.008 -1.430 1.00 0.00 S ATOM 0 H CYS A 3 -1.477 5.595 -3.671 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.196 3.522 -2.851 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.701 3.394 -3.314 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.421 4.230 -1.799 1.00 0.00 H new ATOM 24 N PRO A 4 -3.954 3.993 -0.527 1.00 0.00 N ATOM 25 CA PRO A 4 -4.523 4.303 0.815 1.00 0.00 C ATOM 26 C PRO A 4 -3.568 3.932 1.946 1.00 0.00 C ATOM 27 O PRO A 4 -3.656 4.471 3.048 1.00 0.00 O ATOM 28 CB PRO A 4 -5.798 3.455 0.871 1.00 0.00 C ATOM 29 CG PRO A 4 -5.566 2.326 -0.075 1.00 0.00 C ATOM 30 CD PRO A 4 -4.653 2.859 -1.160 1.00 0.00 C ATOM 0 HA PRO A 4 -4.709 5.369 0.945 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.982 3.089 1.881 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.671 4.039 0.579 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.109 1.479 0.436 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.507 1.973 -0.497 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.950 2.097 -1.497 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.220 3.179 -2.034 1.00 0.00 H new ATOM 38 N CYS A 5 -2.656 3.008 1.666 1.00 0.00 N ATOM 39 CA CYS A 5 -1.694 2.580 2.667 1.00 0.00 C ATOM 40 C CYS A 5 -0.554 3.581 2.799 1.00 0.00 C ATOM 41 O CYS A 5 0.047 3.983 1.804 1.00 0.00 O ATOM 42 CB CYS A 5 -1.121 1.210 2.291 1.00 0.00 C ATOM 43 SG CYS A 5 -2.100 -0.100 3.060 1.00 0.00 S ATOM 0 H CYS A 5 -2.565 2.546 0.761 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.213 2.515 3.623 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.124 1.090 1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.083 1.139 2.616 1.00 0.00 H new ATOM 48 N ILE A 6 -0.261 3.983 4.033 1.00 0.00 N ATOM 49 CA ILE A 6 0.818 4.936 4.284 1.00 0.00 C ATOM 50 C ILE A 6 2.149 4.332 3.831 1.00 0.00 C ATOM 51 O ILE A 6 2.960 4.999 3.189 1.00 0.00 O ATOM 52 CB ILE A 6 0.883 5.277 5.767 1.00 0.00 C ATOM 53 CG1 ILE A 6 -0.368 6.066 6.156 1.00 0.00 C ATOM 54 CG2 ILE A 6 2.125 6.127 6.037 1.00 0.00 C ATOM 55 CD1 ILE A 6 -0.437 6.196 7.678 1.00 0.00 C ATOM 0 H ILE A 6 -0.751 3.667 4.870 1.00 0.00 H new ATOM 0 HA ILE A 6 0.625 5.850 3.722 1.00 0.00 H new ATOM 0 HB ILE A 6 0.935 4.360 6.354 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.345 7.054 5.697 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.259 5.562 5.783 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.174 6.373 7.098 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.017 5.569 5.752 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.071 7.046 5.454 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.329 6.758 7.955 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.480 5.203 8.126 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.449 6.719 8.039 1.00 0.00 H new ATOM 67 N TRP A 7 2.367 3.065 4.181 1.00 0.00 N ATOM 68 CA TRP A 7 3.602 2.375 3.810 1.00 0.00 C ATOM 69 C TRP A 7 3.297 1.296 2.765 1.00 0.00 C ATOM 70 O TRP A 7 2.638 0.298 3.062 1.00 0.00 O ATOM 71 CB TRP A 7 4.236 1.735 5.032 1.00 0.00 C ATOM 72 CG TRP A 7 4.522 2.790 6.049 1.00 0.00 C ATOM 73 CD1 TRP A 7 3.646 3.222 6.988 1.00 0.00 C ATOM 74 CD2 TRP A 7 5.749 3.545 6.258 1.00 0.00 C ATOM 75 NE1 TRP A 7 4.258 4.198 7.754 1.00 0.00 N ATOM 76 CE2 TRP A 7 5.555 4.432 7.342 1.00 0.00 C ATOM 77 CE3 TRP A 7 6.999 3.548 5.613 1.00 0.00 C ATOM 78 CZ2 TRP A 7 6.567 5.289 7.776 1.00 0.00 C ATOM 79 CZ3 TRP A 7 8.020 4.411 6.046 1.00 0.00 C ATOM 80 CH2 TRP A 7 7.804 5.281 7.124 1.00 0.00 C ATOM 0 H TRP A 7 1.710 2.499 4.717 1.00 0.00 H new ATOM 0 HA TRP A 7 4.298 3.102 3.391 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.568 0.982 5.450 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.157 1.224 4.752 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.636 2.863 7.117 1.00 0.00 H new ATOM 0 HE1 TRP A 7 3.807 4.685 8.528 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.175 2.883 4.780 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.396 5.954 8.610 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 8.977 4.404 5.545 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.592 5.944 7.450 1.00 0.00 H new ATOM 91 N PRO A 8 3.768 1.474 1.560 1.00 0.00 N ATOM 92 CA PRO A 8 3.526 0.515 0.448 1.00 0.00 C ATOM 93 C PRO A 8 4.273 -0.797 0.669 1.00 0.00 C ATOM 94 O PRO A 8 3.898 -1.837 0.124 1.00 0.00 O ATOM 95 CB PRO A 8 4.054 1.252 -0.783 1.00 0.00 C ATOM 96 CG PRO A 8 5.074 2.196 -0.268 1.00 0.00 C ATOM 97 CD PRO A 8 4.596 2.612 1.116 1.00 0.00 C ATOM 0 HA PRO A 8 2.477 0.235 0.357 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.489 0.557 -1.501 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.252 1.782 -1.298 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.054 1.722 -0.217 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.172 3.061 -0.924 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.433 2.786 1.793 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.019 3.536 1.079 1.00 0.00 H new ATOM 105 N GLU A 9 5.329 -0.729 1.469 1.00 0.00 N ATOM 106 CA GLU A 9 6.129 -1.909 1.769 1.00 0.00 C ATOM 107 C GLU A 9 5.358 -2.844 2.698 1.00 0.00 C ATOM 108 O GLU A 9 5.669 -4.030 2.800 1.00 0.00 O ATOM 109 CB GLU A 9 7.439 -1.489 2.437 1.00 0.00 C ATOM 110 CG GLU A 9 7.158 -1.002 3.857 1.00 0.00 C ATOM 111 CD GLU A 9 8.396 -0.329 4.436 1.00 0.00 C ATOM 112 OE1 GLU A 9 9.416 -0.335 3.766 1.00 0.00 O ATOM 113 OE2 GLU A 9 8.306 0.193 5.536 1.00 0.00 O ATOM 0 H GLU A 9 5.651 0.127 1.920 1.00 0.00 H new ATOM 0 HA GLU A 9 6.348 -2.433 0.838 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.132 -2.330 2.461 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.917 -0.698 1.859 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.323 -0.301 3.851 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.864 -1.842 4.486 1.00 0.00 H new ATOM 120 N LEU A 10 4.352 -2.298 3.379 1.00 0.00 N ATOM 121 CA LEU A 10 3.541 -3.093 4.296 1.00 0.00 C ATOM 122 C LEU A 10 2.208 -3.468 3.649 1.00 0.00 C ATOM 123 O LEU A 10 1.422 -4.226 4.220 1.00 0.00 O ATOM 124 CB LEU A 10 3.278 -2.298 5.574 1.00 0.00 C ATOM 125 CG LEU A 10 4.613 -1.892 6.202 1.00 0.00 C ATOM 126 CD1 LEU A 10 4.356 -1.059 7.458 1.00 0.00 C ATOM 127 CD2 LEU A 10 5.407 -3.146 6.575 1.00 0.00 C ATOM 0 H LEU A 10 4.081 -1.317 3.314 1.00 0.00 H new ATOM 0 HA LEU A 10 4.086 -4.006 4.536 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.685 -1.412 5.349 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.700 -2.898 6.277 1.00 0.00 H new ATOM 0 HG LEU A 10 5.184 -1.301 5.486 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.308 -0.771 7.904 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.794 -0.164 7.192 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.783 -1.648 8.174 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.358 -2.855 7.022 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.836 -3.739 7.290 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.594 -3.738 5.679 1.00 0.00 H new ATOM 139 N CYS A 11 1.960 -2.938 2.455 1.00 0.00 N ATOM 140 CA CYS A 11 0.720 -3.224 1.741 1.00 0.00 C ATOM 141 C CYS A 11 1.013 -3.699 0.324 1.00 0.00 C ATOM 142 O CYS A 11 0.709 -3.019 -0.655 1.00 0.00 O ATOM 143 CB CYS A 11 -0.158 -1.970 1.689 1.00 0.00 C ATOM 144 SG CYS A 11 -0.759 -1.578 3.353 1.00 0.00 S ATOM 0 H CYS A 11 2.597 -2.311 1.964 1.00 0.00 H new ATOM 0 HA CYS A 11 0.193 -4.014 2.275 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.412 -1.131 1.291 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.000 -2.131 1.016 1.00 0.00 H new ATOM 149 N PRO A 12 1.590 -4.864 0.207 1.00 0.00 N ATOM 150 CA PRO A 12 1.934 -5.468 -1.113 1.00 0.00 C ATOM 151 C PRO A 12 0.702 -5.899 -1.905 1.00 0.00 C ATOM 152 O PRO A 12 0.762 -6.064 -3.123 1.00 0.00 O ATOM 153 CB PRO A 12 2.796 -6.682 -0.742 1.00 0.00 C ATOM 154 CG PRO A 12 2.391 -7.042 0.647 1.00 0.00 C ATOM 155 CD PRO A 12 1.977 -5.735 1.328 1.00 0.00 C ATOM 0 HA PRO A 12 2.442 -4.754 -1.762 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.625 -7.511 -1.429 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.858 -6.441 -0.792 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.566 -7.754 0.639 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.215 -7.515 1.182 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.149 -5.889 2.020 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.797 -5.306 1.903 1.00 0.00 H new ATOM 163 N TRP A 13 -0.413 -6.079 -1.207 1.00 0.00 N ATOM 164 CA TRP A 13 -1.658 -6.487 -1.851 1.00 0.00 C ATOM 165 C TRP A 13 -2.368 -5.294 -2.476 1.00 0.00 C ATOM 166 O TRP A 13 -3.476 -5.426 -2.999 1.00 0.00 O ATOM 167 CB TRP A 13 -2.572 -7.187 -0.853 1.00 0.00 C ATOM 168 CG TRP A 13 -2.588 -6.413 0.425 1.00 0.00 C ATOM 169 CD1 TRP A 13 -3.337 -5.321 0.664 1.00 0.00 C ATOM 170 CD2 TRP A 13 -1.823 -6.661 1.642 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.080 -4.871 1.948 1.00 0.00 N ATOM 172 CE2 TRP A 13 -2.160 -5.670 2.594 1.00 0.00 C ATOM 173 CE3 TRP A 13 -0.885 -7.643 2.010 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.583 -5.650 3.864 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -0.304 -7.627 3.290 1.00 0.00 C ATOM 176 CH2 TRP A 13 -0.654 -6.633 4.214 1.00 0.00 C ATOM 0 H TRP A 13 -0.482 -5.950 -0.198 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.410 -7.188 -2.648 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.581 -7.264 -1.258 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.222 -8.203 -0.672 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.027 -4.869 -0.033 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.517 -4.049 2.365 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.610 -8.414 1.305 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.853 -4.880 4.572 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.416 -8.385 3.563 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.206 -6.627 5.196 1.00 0.00 H new ATOM 187 N ILE A 14 -1.733 -4.127 -2.407 1.00 0.00 N ATOM 188 CA ILE A 14 -2.322 -2.918 -2.975 1.00 0.00 C ATOM 189 C ILE A 14 -1.561 -2.518 -4.241 1.00 0.00 C ATOM 190 O ILE A 14 -0.387 -2.150 -4.184 1.00 0.00 O ATOM 191 CB ILE A 14 -2.259 -1.781 -1.961 1.00 0.00 C ATOM 192 CG1 ILE A 14 -2.937 -2.222 -0.663 1.00 0.00 C ATOM 193 CG2 ILE A 14 -2.993 -0.561 -2.527 1.00 0.00 C ATOM 194 CD1 ILE A 14 -4.435 -2.415 -0.897 1.00 0.00 C ATOM 0 H ILE A 14 -0.822 -3.993 -1.969 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.364 -3.116 -3.226 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.219 -1.524 -1.761 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.493 -3.152 -0.309 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.775 -1.475 0.114 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.951 0.255 -1.806 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.517 -0.249 -3.457 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.034 -0.820 -2.722 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.911 -2.729 0.032 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.875 -1.475 -1.231 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.589 -3.179 -1.660 1.00 0.00 H new ATOM 206 N ARG A 15 -2.244 -2.583 -5.382 1.00 0.00 N ATOM 207 CA ARG A 15 -1.622 -2.227 -6.652 1.00 0.00 C ATOM 208 C ARG A 15 -1.155 -0.779 -6.642 1.00 0.00 C ATOM 209 O ARG A 15 -0.147 -0.438 -7.260 1.00 0.00 O ATOM 210 CB ARG A 15 -2.619 -2.441 -7.795 1.00 0.00 C ATOM 211 CG ARG A 15 -3.783 -1.460 -7.641 1.00 0.00 C ATOM 212 CD ARG A 15 -4.843 -1.756 -8.697 1.00 0.00 C ATOM 213 NE ARG A 15 -5.430 -3.073 -8.475 1.00 0.00 N ATOM 214 CZ ARG A 15 -6.290 -3.602 -9.343 1.00 0.00 C ATOM 215 NH1 ARG A 15 -6.630 -2.939 -10.415 1.00 0.00 N ATOM 216 NH2 ARG A 15 -6.796 -4.786 -9.121 1.00 0.00 N ATOM 0 H ARG A 15 -3.218 -2.876 -5.452 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.753 -2.868 -6.800 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.126 -2.291 -8.756 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.989 -3.466 -7.783 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.215 -1.545 -6.644 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.425 -0.436 -7.747 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.621 -0.994 -8.663 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.397 -1.713 -9.691 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.177 -3.599 -7.639 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.237 -2.014 -10.589 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.289 -3.346 -11.079 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.532 -5.304 -8.283 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.455 -5.192 -9.786 1.00 0.00 H new ATOM 230 N SER A 16 -1.887 0.067 -5.930 1.00 0.00 N ATOM 231 CA SER A 16 -1.539 1.478 -5.834 1.00 0.00 C ATOM 232 C SER A 16 -0.186 1.651 -5.147 1.00 0.00 C ATOM 233 O SER A 16 0.597 2.531 -5.503 1.00 0.00 O ATOM 234 CB SER A 16 -2.614 2.238 -5.062 1.00 0.00 C ATOM 235 OG SER A 16 -3.827 2.215 -5.804 1.00 0.00 O ATOM 0 H SER A 16 -2.724 -0.199 -5.411 1.00 0.00 H new ATOM 0 HA SER A 16 -1.474 1.884 -6.844 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.764 1.784 -4.082 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.297 3.267 -4.892 1.00 0.00 H new ATOM 0 HG SER A 16 -4.521 2.701 -5.311 1.00 0.00 H new ATOM 241 N CYS A 17 0.074 0.811 -4.149 1.00 0.00 N ATOM 242 CA CYS A 17 1.330 0.884 -3.411 1.00 0.00 C ATOM 243 C CYS A 17 2.428 0.124 -4.147 1.00 0.00 C ATOM 244 O CYS A 17 3.614 0.328 -3.883 1.00 0.00 O ATOM 245 CB CYS A 17 1.148 0.294 -2.011 1.00 0.00 C ATOM 246 SG CYS A 17 0.617 1.598 -0.873 1.00 0.00 S ATOM 0 H CYS A 17 -0.562 0.078 -3.835 1.00 0.00 H new ATOM 0 HA CYS A 17 1.621 1.931 -3.328 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.408 -0.506 -2.035 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.083 -0.147 -1.666 1.00 0.00 H new HETATM 251 N NH2 A 18 2.102 -0.746 -5.063 1.00 0.00 N TER 254 NH2 A 18