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 -5.041 6.807 -6.225 1.00 0.00 C HETATM 2 O ACE A 1 -4.477 5.774 -6.589 1.00 0.00 O HETATM 3 CH3 ACE A 1 -6.351 7.250 -6.868 1.00 0.00 C HETATM 0 H1 ACE A 1 -7.129 7.305 -6.107 1.00 0.00 H new HETATM 0 H2 ACE A 1 -6.219 8.231 -7.324 1.00 0.00 H new HETATM 0 H3 ACE A 1 -6.642 6.531 -7.633 1.00 0.00 H new ATOM 7 N GLY A 2 -4.562 7.591 -5.264 1.00 0.00 N ATOM 8 CA GLY A 2 -3.322 7.269 -4.573 1.00 0.00 C ATOM 9 C GLY A 2 -3.517 6.066 -3.656 1.00 0.00 C ATOM 10 O GLY A 2 -4.640 5.739 -3.278 1.00 0.00 O ATOM 0 H GLY A 2 -5.013 8.450 -4.948 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.539 7.056 -5.300 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.990 8.128 -3.990 1.00 0.00 H new ATOM 14 N CYS A 3 -2.418 5.409 -3.310 1.00 0.00 N ATOM 15 CA CYS A 3 -2.484 4.236 -2.444 1.00 0.00 C ATOM 16 C CYS A 3 -3.009 4.615 -1.051 1.00 0.00 C ATOM 17 O CYS A 3 -2.504 5.557 -0.441 1.00 0.00 O ATOM 18 CB CYS A 3 -1.100 3.605 -2.306 1.00 0.00 C ATOM 19 SG CYS A 3 -1.252 2.068 -1.377 1.00 0.00 S ATOM 0 H CYS A 3 -1.478 5.664 -3.612 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.169 3.520 -2.898 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.674 3.410 -3.290 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.423 4.289 -1.795 1.00 0.00 H new ATOM 24 N PRO A 4 -4.003 3.919 -0.528 1.00 0.00 N ATOM 25 CA PRO A 4 -4.563 4.234 0.818 1.00 0.00 C ATOM 26 C PRO A 4 -3.594 3.886 1.948 1.00 0.00 C ATOM 27 O PRO A 4 -3.702 4.417 3.053 1.00 0.00 O ATOM 28 CB PRO A 4 -5.830 3.380 0.897 1.00 0.00 C ATOM 29 CG PRO A 4 -5.583 2.233 -0.019 1.00 0.00 C ATOM 30 CD PRO A 4 -4.696 2.767 -1.139 1.00 0.00 C ATOM 0 HA PRO A 4 -4.757 5.300 0.937 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.012 3.038 1.916 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.708 3.948 0.589 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.094 1.413 0.507 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.520 1.843 -0.417 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.989 2.012 -1.482 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.285 3.069 -2.005 1.00 0.00 H new ATOM 38 N CYS A 5 -2.652 2.990 1.664 1.00 0.00 N ATOM 39 CA CYS A 5 -1.673 2.581 2.669 1.00 0.00 C ATOM 40 C CYS A 5 -0.534 3.589 2.776 1.00 0.00 C ATOM 41 O CYS A 5 0.078 3.957 1.773 1.00 0.00 O ATOM 42 CB CYS A 5 -1.090 1.215 2.310 1.00 0.00 C ATOM 43 SG CYS A 5 -2.075 -0.095 3.074 1.00 0.00 S ATOM 0 H CYS A 5 -2.545 2.537 0.756 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.189 2.528 3.628 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.078 1.088 1.227 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.056 1.150 2.650 1.00 0.00 H new ATOM 48 N ILE A 6 -0.242 4.020 3.998 1.00 0.00 N ATOM 49 CA ILE A 6 0.836 4.970 4.217 1.00 0.00 C ATOM 50 C ILE A 6 2.169 4.364 3.789 1.00 0.00 C ATOM 51 O ILE A 6 2.968 5.011 3.113 1.00 0.00 O ATOM 52 CB ILE A 6 0.893 5.356 5.694 1.00 0.00 C ATOM 53 CG1 ILE A 6 -0.363 6.153 6.052 1.00 0.00 C ATOM 54 CG2 ILE A 6 2.132 6.214 5.950 1.00 0.00 C ATOM 55 CD1 ILE A 6 -0.444 6.330 7.570 1.00 0.00 C ATOM 0 H ILE A 6 -0.733 3.729 4.843 1.00 0.00 H new ATOM 0 HA ILE A 6 0.647 5.861 3.619 1.00 0.00 H new ATOM 0 HB ILE A 6 0.945 4.456 6.307 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.340 7.127 5.563 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.250 5.635 5.688 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.172 6.489 7.004 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.026 5.649 5.688 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.082 7.117 5.341 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.339 6.898 7.823 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.488 5.352 8.049 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.437 6.867 7.921 1.00 0.00 H new ATOM 67 N TRP A 7 2.397 3.115 4.185 1.00 0.00 N ATOM 68 CA TRP A 7 3.633 2.420 3.839 1.00 0.00 C ATOM 69 C TRP A 7 3.359 1.346 2.779 1.00 0.00 C ATOM 70 O TRP A 7 2.715 0.342 3.076 1.00 0.00 O ATOM 71 CB TRP A 7 4.225 1.776 5.093 1.00 0.00 C ATOM 72 CG TRP A 7 4.545 2.852 6.082 1.00 0.00 C ATOM 73 CD1 TRP A 7 3.691 3.335 7.014 1.00 0.00 C ATOM 74 CD2 TRP A 7 5.789 3.591 6.247 1.00 0.00 C ATOM 75 NE1 TRP A 7 4.332 4.329 7.734 1.00 0.00 N ATOM 76 CE2 TRP A 7 5.627 4.522 7.300 1.00 0.00 C ATOM 77 CE3 TRP A 7 7.031 3.544 5.588 1.00 0.00 C ATOM 78 CZ2 TRP A 7 6.661 5.378 7.685 1.00 0.00 C ATOM 79 CZ3 TRP A 7 8.074 4.403 5.975 1.00 0.00 C ATOM 80 CH2 TRP A 7 7.888 5.319 7.021 1.00 0.00 C ATOM 0 H TRP A 7 1.745 2.565 4.744 1.00 0.00 H new ATOM 0 HA TRP A 7 4.344 3.139 3.431 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.518 1.067 5.523 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.125 1.216 4.840 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.676 3.000 7.171 1.00 0.00 H new ATOM 0 HE1 TRP A 7 3.899 4.855 8.493 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.184 2.844 4.780 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.513 6.081 8.491 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 9.024 4.358 5.464 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.693 5.978 7.312 1.00 0.00 H new ATOM 91 N PRO A 8 3.812 1.524 1.556 1.00 0.00 N ATOM 92 CA PRO A 8 3.564 0.533 0.472 1.00 0.00 C ATOM 93 C PRO A 8 4.301 -0.784 0.704 1.00 0.00 C ATOM 94 O PRO A 8 3.903 -1.823 0.175 1.00 0.00 O ATOM 95 CB PRO A 8 4.060 1.247 -0.794 1.00 0.00 C ATOM 96 CG PRO A 8 5.071 2.224 -0.315 1.00 0.00 C ATOM 97 CD PRO A 8 4.605 2.669 1.066 1.00 0.00 C ATOM 0 HA PRO A 8 2.515 0.244 0.412 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.497 0.541 -1.499 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.241 1.748 -1.311 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.060 1.769 -0.265 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.145 3.073 -0.994 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.448 2.882 1.723 1.00 0.00 H new ATOM 0 HD3 PRO A 8 4.005 3.577 1.012 1.00 0.00 H new ATOM 105 N GLU A 9 5.364 -0.741 1.499 1.00 0.00 N ATOM 106 CA GLU A 9 6.127 -1.945 1.791 1.00 0.00 C ATOM 107 C GLU A 9 5.329 -2.879 2.704 1.00 0.00 C ATOM 108 O GLU A 9 5.601 -4.078 2.765 1.00 0.00 O ATOM 109 CB GLU A 9 7.455 -1.569 2.456 1.00 0.00 C ATOM 110 CG GLU A 9 7.198 -1.048 3.868 1.00 0.00 C ATOM 111 CD GLU A 9 8.482 -0.474 4.454 1.00 0.00 C ATOM 112 OE1 GLU A 9 9.484 -0.485 3.759 1.00 0.00 O ATOM 113 OE2 GLU A 9 8.446 -0.030 5.590 1.00 0.00 O ATOM 0 H GLU A 9 5.713 0.106 1.948 1.00 0.00 H new ATOM 0 HA GLU A 9 6.329 -2.467 0.855 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.112 -2.438 2.493 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.965 -0.808 1.865 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.424 -0.281 3.846 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.829 -1.855 4.501 1.00 0.00 H new ATOM 120 N LEU A 10 4.341 -2.321 3.410 1.00 0.00 N ATOM 121 CA LEU A 10 3.510 -3.115 4.314 1.00 0.00 C ATOM 122 C LEU A 10 2.175 -3.478 3.656 1.00 0.00 C ATOM 123 O LEU A 10 1.373 -4.218 4.232 1.00 0.00 O ATOM 124 CB LEU A 10 3.246 -2.324 5.598 1.00 0.00 C ATOM 125 CG LEU A 10 4.578 -1.917 6.235 1.00 0.00 C ATOM 126 CD1 LEU A 10 4.316 -1.084 7.489 1.00 0.00 C ATOM 127 CD2 LEU A 10 5.375 -3.168 6.613 1.00 0.00 C ATOM 0 H LEU A 10 4.100 -1.331 3.373 1.00 0.00 H new ATOM 0 HA LEU A 10 4.043 -4.037 4.548 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.652 -1.438 5.375 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.667 -2.928 6.297 1.00 0.00 H new ATOM 0 HG LEU A 10 5.150 -1.326 5.519 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.266 -0.796 7.940 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.756 -0.188 7.220 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.739 -1.672 8.203 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.322 -2.873 7.066 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.802 -3.763 7.324 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.569 -3.760 5.718 1.00 0.00 H new ATOM 139 N CYS A 11 1.935 -2.958 2.450 1.00 0.00 N ATOM 140 CA CYS A 11 0.697 -3.241 1.731 1.00 0.00 C ATOM 141 C CYS A 11 0.999 -3.702 0.308 1.00 0.00 C ATOM 142 O CYS A 11 0.687 -3.016 -0.666 1.00 0.00 O ATOM 143 CB CYS A 11 -0.181 -1.992 1.689 1.00 0.00 C ATOM 144 SG CYS A 11 -0.734 -1.579 3.362 1.00 0.00 S ATOM 0 H CYS A 11 2.580 -2.342 1.955 1.00 0.00 H new ATOM 0 HA CYS A 11 0.168 -4.037 2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.377 -1.158 1.264 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.042 -2.162 1.043 1.00 0.00 H new ATOM 149 N PRO A 12 1.592 -4.855 0.185 1.00 0.00 N ATOM 150 CA PRO A 12 1.951 -5.452 -1.134 1.00 0.00 C ATOM 151 C PRO A 12 0.716 -5.884 -1.919 1.00 0.00 C ATOM 152 O PRO A 12 0.755 -6.015 -3.141 1.00 0.00 O ATOM 153 CB PRO A 12 2.821 -6.654 -0.760 1.00 0.00 C ATOM 154 CG PRO A 12 2.396 -7.026 0.620 1.00 0.00 C ATOM 155 CD PRO A 12 1.978 -5.724 1.302 1.00 0.00 C ATOM 0 HA PRO A 12 2.462 -4.743 -1.786 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.672 -7.480 -1.455 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.880 -6.399 -0.791 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.569 -7.735 0.595 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.211 -7.506 1.162 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.149 -5.882 1.992 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.796 -5.294 1.880 1.00 0.00 H new ATOM 163 N TRP A 13 -0.382 -6.101 -1.200 1.00 0.00 N ATOM 164 CA TRP A 13 -1.638 -6.517 -1.821 1.00 0.00 C ATOM 165 C TRP A 13 -2.364 -5.334 -2.467 1.00 0.00 C ATOM 166 O TRP A 13 -3.455 -5.496 -3.013 1.00 0.00 O ATOM 167 CB TRP A 13 -2.555 -7.184 -0.786 1.00 0.00 C ATOM 168 CG TRP A 13 -2.591 -6.374 0.473 1.00 0.00 C ATOM 169 CD1 TRP A 13 -3.361 -5.283 0.676 1.00 0.00 C ATOM 170 CD2 TRP A 13 -1.850 -6.587 1.711 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.123 -4.797 1.951 1.00 0.00 N ATOM 172 CE2 TRP A 13 -2.204 -5.573 2.629 1.00 0.00 C ATOM 173 CE3 TRP A 13 -0.910 -7.551 2.117 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.646 -5.514 3.908 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -0.347 -7.496 3.404 1.00 0.00 C ATOM 176 CH2 TRP A 13 -0.714 -6.479 4.296 1.00 0.00 C ATOM 0 H TRP A 13 -0.428 -5.996 -0.186 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.393 -7.236 -2.603 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.562 -7.283 -1.192 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.198 -8.191 -0.569 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.050 -4.859 -0.039 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.571 -3.968 2.341 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.619 -8.338 1.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.933 -4.728 4.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.373 -8.242 3.707 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.276 -6.442 5.283 1.00 0.00 H new ATOM 187 N ILE A 14 -1.756 -4.150 -2.410 1.00 0.00 N ATOM 188 CA ILE A 14 -2.360 -2.961 -3.003 1.00 0.00 C ATOM 189 C ILE A 14 -1.609 -2.577 -4.276 1.00 0.00 C ATOM 190 O ILE A 14 -0.403 -2.334 -4.242 1.00 0.00 O ATOM 191 CB ILE A 14 -2.289 -1.795 -2.016 1.00 0.00 C ATOM 192 CG1 ILE A 14 -2.939 -2.181 -0.683 1.00 0.00 C ATOM 193 CG2 ILE A 14 -3.001 -0.580 -2.604 1.00 0.00 C ATOM 194 CD1 ILE A 14 -4.432 -2.477 -0.874 1.00 0.00 C ATOM 0 H ILE A 14 -0.853 -3.990 -1.963 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.401 -3.179 -3.241 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.242 -1.551 -1.836 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.439 -3.057 -0.269 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.813 -1.372 0.037 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.949 0.249 -1.898 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.519 -0.292 -3.538 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.045 -0.828 -2.796 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.874 -2.749 0.084 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.931 -1.591 -1.266 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.552 -3.302 -1.576 1.00 0.00 H new ATOM 206 N ARG A 15 -2.326 -2.532 -5.394 1.00 0.00 N ATOM 207 CA ARG A 15 -1.713 -2.182 -6.673 1.00 0.00 C ATOM 208 C ARG A 15 -1.188 -0.747 -6.661 1.00 0.00 C ATOM 209 O ARG A 15 -0.189 -0.435 -7.310 1.00 0.00 O ATOM 210 CB ARG A 15 -2.744 -2.340 -7.794 1.00 0.00 C ATOM 211 CG ARG A 15 -3.858 -1.305 -7.616 1.00 0.00 C ATOM 212 CD ARG A 15 -4.931 -1.517 -8.680 1.00 0.00 C ATOM 213 NE ARG A 15 -5.560 -2.818 -8.496 1.00 0.00 N ATOM 214 CZ ARG A 15 -6.433 -3.308 -9.378 1.00 0.00 C ATOM 215 NH1 ARG A 15 -6.755 -2.626 -10.450 1.00 0.00 N ATOM 216 NH2 ARG A 15 -6.973 -4.479 -9.172 1.00 0.00 N ATOM 0 H ARG A 15 -3.325 -2.732 -5.442 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.871 -2.852 -6.843 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.264 -2.210 -8.764 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.163 -3.346 -7.778 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.295 -1.395 -6.622 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.448 -0.298 -7.694 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.681 -0.728 -8.615 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.488 -1.455 -9.674 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.327 -3.369 -7.670 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.337 -1.711 -10.617 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.424 -3.011 -11.117 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -6.727 -5.015 -8.340 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.641 -4.858 -9.843 1.00 0.00 H new ATOM 230 N SER A 16 -1.872 0.119 -5.927 1.00 0.00 N ATOM 231 CA SER A 16 -1.473 1.519 -5.839 1.00 0.00 C ATOM 232 C SER A 16 -0.115 1.659 -5.156 1.00 0.00 C ATOM 233 O SER A 16 0.716 2.472 -5.560 1.00 0.00 O ATOM 234 CB SER A 16 -2.528 2.299 -5.061 1.00 0.00 C ATOM 235 OG SER A 16 -3.745 2.305 -5.794 1.00 0.00 O ATOM 0 H SER A 16 -2.703 -0.120 -5.385 1.00 0.00 H new ATOM 0 HA SER A 16 -1.388 1.921 -6.849 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.683 1.846 -4.082 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.188 3.321 -4.890 1.00 0.00 H new ATOM 0 HG SER A 16 -4.425 2.804 -5.295 1.00 0.00 H new ATOM 241 N CYS A 17 0.098 0.861 -4.117 1.00 0.00 N ATOM 242 CA CYS A 17 1.353 0.893 -3.375 1.00 0.00 C ATOM 243 C CYS A 17 2.422 0.078 -4.096 1.00 0.00 C ATOM 244 O CYS A 17 3.570 0.027 -3.658 1.00 0.00 O ATOM 245 CB CYS A 17 1.132 0.324 -1.974 1.00 0.00 C ATOM 246 SG CYS A 17 0.643 1.655 -0.851 1.00 0.00 S ATOM 0 H CYS A 17 -0.581 0.184 -3.769 1.00 0.00 H new ATOM 0 HA CYS A 17 1.692 1.926 -3.303 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.361 -0.446 -2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.045 -0.152 -1.615 1.00 0.00 H new HETATM 251 N NH2 A 18 2.109 -0.573 -5.185 1.00 0.00 N TER 254 NH2 A 18