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 -4.628 9.101 -5.405 1.00 0.00 C HETATM 2 O ACE A 1 -3.665 9.518 -6.047 1.00 0.00 O HETATM 3 CH3 ACE A 1 -5.968 9.826 -5.451 1.00 0.00 C HETATM 0 H1 ACE A 1 -6.734 9.152 -5.835 1.00 0.00 H new HETATM 0 H2 ACE A 1 -6.241 10.151 -4.447 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.889 10.695 -6.104 1.00 0.00 H new ATOM 7 N GLY A 2 -4.572 8.015 -4.643 1.00 0.00 N ATOM 8 CA GLY A 2 -3.342 7.245 -4.527 1.00 0.00 C ATOM 9 C GLY A 2 -3.524 6.055 -3.599 1.00 0.00 C ATOM 10 O GLY A 2 -4.641 5.738 -3.189 1.00 0.00 O ATOM 0 H GLY A 2 -5.356 7.651 -4.102 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.033 6.897 -5.513 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.544 7.884 -4.150 1.00 0.00 H new ATOM 14 N CYS A 3 -2.425 5.386 -3.282 1.00 0.00 N ATOM 15 CA CYS A 3 -2.487 4.222 -2.412 1.00 0.00 C ATOM 16 C CYS A 3 -2.995 4.610 -1.014 1.00 0.00 C ATOM 17 O CYS A 3 -2.479 5.550 -0.409 1.00 0.00 O ATOM 18 CB CYS A 3 -1.111 3.576 -2.293 1.00 0.00 C ATOM 19 SG CYS A 3 -1.279 2.017 -1.399 1.00 0.00 S ATOM 0 H CYS A 3 -1.490 5.626 -3.610 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.184 3.509 -2.853 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.689 3.401 -3.283 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.426 4.241 -1.768 1.00 0.00 H new ATOM 24 N PRO A 4 -3.988 3.918 -0.482 1.00 0.00 N ATOM 25 CA PRO A 4 -4.545 4.230 0.876 1.00 0.00 C ATOM 26 C PRO A 4 -3.569 3.885 1.999 1.00 0.00 C ATOM 27 O PRO A 4 -3.678 4.403 3.112 1.00 0.00 O ATOM 28 CB PRO A 4 -5.812 3.374 0.957 1.00 0.00 C ATOM 29 CG PRO A 4 -5.577 2.236 0.024 1.00 0.00 C ATOM 30 CD PRO A 4 -4.689 2.773 -1.095 1.00 0.00 C ATOM 0 HA PRO A 4 -4.741 5.295 1.001 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.984 3.020 1.974 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -6.693 3.946 0.666 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.094 1.405 0.538 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -6.519 1.860 -0.375 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.986 2.016 -1.444 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.279 3.082 -1.958 1.00 0.00 H new ATOM 38 N CYS A 5 -2.617 3.008 1.703 1.00 0.00 N ATOM 39 CA CYS A 5 -1.625 2.604 2.694 1.00 0.00 C ATOM 40 C CYS A 5 -0.487 3.612 2.778 1.00 0.00 C ATOM 41 O CYS A 5 0.125 3.962 1.767 1.00 0.00 O ATOM 42 CB CYS A 5 -1.052 1.234 2.334 1.00 0.00 C ATOM 43 SG CYS A 5 -2.146 -0.073 2.935 1.00 0.00 S ATOM 0 H CYS A 5 -2.510 2.565 0.791 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.124 2.556 3.662 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.935 1.153 1.253 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -0.060 1.119 2.772 1.00 0.00 H new ATOM 48 N ILE A 6 -0.196 4.061 3.994 1.00 0.00 N ATOM 49 CA ILE A 6 0.881 5.017 4.204 1.00 0.00 C ATOM 50 C ILE A 6 2.208 4.404 3.781 1.00 0.00 C ATOM 51 O ILE A 6 3.000 5.039 3.088 1.00 0.00 O ATOM 52 CB ILE A 6 0.947 5.416 5.678 1.00 0.00 C ATOM 53 CG1 ILE A 6 -0.305 6.215 6.038 1.00 0.00 C ATOM 54 CG2 ILE A 6 2.187 6.281 5.920 1.00 0.00 C ATOM 55 CD1 ILE A 6 -0.377 6.395 7.554 1.00 0.00 C ATOM 0 H ILE A 6 -0.688 3.780 4.842 1.00 0.00 H new ATOM 0 HA ILE A 6 0.686 5.904 3.602 1.00 0.00 H new ATOM 0 HB ILE A 6 1.004 4.520 6.296 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.282 7.188 5.546 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.195 5.697 5.680 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.233 6.565 6.971 1.00 0.00 H new ATOM 0 HG22 ILE A 6 3.081 5.716 5.657 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.130 7.178 5.304 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.270 6.965 7.811 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -0.420 5.418 8.035 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.507 6.931 7.899 1.00 0.00 H new ATOM 67 N TRP A 7 2.437 3.161 4.192 1.00 0.00 N ATOM 68 CA TRP A 7 3.669 2.475 3.834 1.00 0.00 C ATOM 69 C TRP A 7 3.377 1.382 2.795 1.00 0.00 C ATOM 70 O TRP A 7 2.741 0.379 3.116 1.00 0.00 O ATOM 71 CB TRP A 7 4.300 1.853 5.075 1.00 0.00 C ATOM 72 CG TRP A 7 4.623 2.941 6.045 1.00 0.00 C ATOM 73 CD1 TRP A 7 3.765 3.442 6.960 1.00 0.00 C ATOM 74 CD2 TRP A 7 5.872 3.676 6.207 1.00 0.00 C ATOM 75 NE1 TRP A 7 4.403 4.440 7.671 1.00 0.00 N ATOM 76 CE2 TRP A 7 5.705 4.621 7.246 1.00 0.00 C ATOM 77 CE3 TRP A 7 7.121 3.614 5.562 1.00 0.00 C ATOM 78 CZ2 TRP A 7 6.738 5.477 7.630 1.00 0.00 C ATOM 79 CZ3 TRP A 7 8.164 4.475 5.946 1.00 0.00 C ATOM 80 CH2 TRP A 7 7.972 5.405 6.977 1.00 0.00 C ATOM 0 H TRP A 7 1.794 2.616 4.766 1.00 0.00 H new ATOM 0 HA TRP A 7 4.364 3.198 3.406 1.00 0.00 H new ATOM 0 HB2 TRP A 7 3.616 1.135 5.527 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.204 1.306 4.806 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.747 3.116 7.111 1.00 0.00 H new ATOM 0 HE1 TRP A 7 3.966 4.978 8.419 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.279 2.900 4.767 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 6.585 6.190 8.426 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 9.119 4.420 5.444 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.776 6.065 7.267 1.00 0.00 H new ATOM 91 N PRO A 8 3.804 1.551 1.560 1.00 0.00 N ATOM 92 CA PRO A 8 3.550 0.543 0.483 1.00 0.00 C ATOM 93 C PRO A 8 4.279 -0.776 0.724 1.00 0.00 C ATOM 94 O PRO A 8 3.882 -1.818 0.202 1.00 0.00 O ATOM 95 CB PRO A 8 4.035 1.250 -0.792 1.00 0.00 C ATOM 96 CG PRO A 8 5.038 2.246 -0.330 1.00 0.00 C ATOM 97 CD PRO A 8 4.572 2.702 1.046 1.00 0.00 C ATOM 0 HA PRO A 8 2.501 0.250 0.431 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.478 0.541 -1.491 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.209 1.735 -1.311 1.00 0.00 H new ATOM 0 HG2 PRO A 8 6.033 1.803 -0.278 1.00 0.00 H new ATOM 0 HG3 PRO A 8 5.099 3.087 -1.020 1.00 0.00 H new ATOM 0 HD2 PRO A 8 5.415 2.941 1.694 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.954 3.598 0.982 1.00 0.00 H new ATOM 105 N GLU A 9 5.333 -0.733 1.521 1.00 0.00 N ATOM 106 CA GLU A 9 6.087 -1.937 1.823 1.00 0.00 C ATOM 107 C GLU A 9 5.276 -2.860 2.737 1.00 0.00 C ATOM 108 O GLU A 9 5.559 -4.055 2.829 1.00 0.00 O ATOM 109 CB GLU A 9 7.401 -1.556 2.497 1.00 0.00 C ATOM 110 CG GLU A 9 7.126 -1.064 3.918 1.00 0.00 C ATOM 111 CD GLU A 9 8.398 -0.481 4.522 1.00 0.00 C ATOM 112 OE1 GLU A 9 9.403 -0.462 3.832 1.00 0.00 O ATOM 113 OE2 GLU A 9 8.347 -0.060 5.666 1.00 0.00 O ATOM 0 H GLU A 9 5.684 0.115 1.967 1.00 0.00 H new ATOM 0 HA GLU A 9 6.296 -2.469 0.895 1.00 0.00 H new ATOM 0 HB2 GLU A 9 8.071 -2.416 2.522 1.00 0.00 H new ATOM 0 HB3 GLU A 9 7.903 -0.777 1.923 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.340 -0.309 3.905 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.765 -1.888 4.534 1.00 0.00 H new ATOM 120 N LEU A 10 4.272 -2.300 3.413 1.00 0.00 N ATOM 121 CA LEU A 10 3.434 -3.088 4.312 1.00 0.00 C ATOM 122 C LEU A 10 2.106 -3.465 3.643 1.00 0.00 C ATOM 123 O LEU A 10 1.308 -4.208 4.213 1.00 0.00 O ATOM 124 CB LEU A 10 3.158 -2.283 5.585 1.00 0.00 C ATOM 125 CG LEU A 10 4.487 -1.873 6.231 1.00 0.00 C ATOM 126 CD1 LEU A 10 4.218 -1.023 7.476 1.00 0.00 C ATOM 127 CD2 LEU A 10 5.277 -3.124 6.635 1.00 0.00 C ATOM 0 H LEU A 10 4.022 -1.313 3.355 1.00 0.00 H new ATOM 0 HA LEU A 10 3.964 -4.008 4.560 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.569 -1.397 5.347 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.570 -2.878 6.284 1.00 0.00 H new ATOM 0 HG LEU A 10 5.066 -1.293 5.512 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.165 -0.734 7.931 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.664 -0.128 7.193 1.00 0.00 H new ATOM 0 HD13 LEU A 10 3.633 -1.601 8.192 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.220 -2.826 7.093 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.695 -3.707 7.348 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.478 -3.729 5.751 1.00 0.00 H new ATOM 139 N CYS A 11 1.880 -2.955 2.433 1.00 0.00 N ATOM 140 CA CYS A 11 0.653 -3.251 1.704 1.00 0.00 C ATOM 141 C CYS A 11 0.978 -3.724 0.287 1.00 0.00 C ATOM 142 O CYS A 11 0.672 -3.050 -0.695 1.00 0.00 O ATOM 143 CB CYS A 11 -0.227 -1.999 1.639 1.00 0.00 C ATOM 144 SG CYS A 11 -0.881 -1.611 3.280 1.00 0.00 S ATOM 0 H CYS A 11 2.528 -2.339 1.941 1.00 0.00 H new ATOM 0 HA CYS A 11 0.118 -4.044 2.227 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.353 -1.157 1.262 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.048 -2.158 0.940 1.00 0.00 H new ATOM 149 N PRO A 12 1.586 -4.872 0.180 1.00 0.00 N ATOM 150 CA PRO A 12 1.970 -5.478 -1.130 1.00 0.00 C ATOM 151 C PRO A 12 0.751 -5.927 -1.927 1.00 0.00 C ATOM 152 O PRO A 12 0.816 -6.095 -3.145 1.00 0.00 O ATOM 153 CB PRO A 12 2.845 -6.666 -0.736 1.00 0.00 C ATOM 154 CG PRO A 12 2.415 -7.026 0.645 1.00 0.00 C ATOM 155 CD PRO A 12 1.973 -5.723 1.308 1.00 0.00 C ATOM 0 HA PRO A 12 2.484 -4.770 -1.780 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.707 -7.502 -1.422 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.902 -6.403 -0.763 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.598 -7.748 0.623 1.00 0.00 H new ATOM 0 HG3 PRO A 12 3.233 -7.487 1.199 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.140 -5.884 1.992 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.780 -5.276 1.889 1.00 0.00 H new ATOM 163 N TRP A 13 -0.360 -6.118 -1.226 1.00 0.00 N ATOM 164 CA TRP A 13 -1.599 -6.544 -1.866 1.00 0.00 C ATOM 165 C TRP A 13 -2.337 -5.358 -2.497 1.00 0.00 C ATOM 166 O TRP A 13 -3.452 -5.510 -2.994 1.00 0.00 O ATOM 167 CB TRP A 13 -2.512 -7.253 -0.854 1.00 0.00 C ATOM 168 CG TRP A 13 -2.568 -6.473 0.419 1.00 0.00 C ATOM 169 CD1 TRP A 13 -3.358 -5.405 0.641 1.00 0.00 C ATOM 170 CD2 TRP A 13 -1.824 -6.698 1.651 1.00 0.00 C ATOM 171 NE1 TRP A 13 -3.130 -4.935 1.921 1.00 0.00 N ATOM 172 CE2 TRP A 13 -2.196 -5.704 2.586 1.00 0.00 C ATOM 173 CE3 TRP A 13 -0.868 -7.653 2.042 1.00 0.00 C ATOM 174 CZ2 TRP A 13 -1.637 -5.656 3.864 1.00 0.00 C ATOM 175 CZ3 TRP A 13 -0.306 -7.610 3.327 1.00 0.00 C ATOM 176 CH2 TRP A 13 -0.690 -6.612 4.236 1.00 0.00 C ATOM 0 H TRP A 13 -0.429 -5.985 -0.217 1.00 0.00 H new ATOM 0 HA TRP A 13 -1.337 -7.244 -2.660 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -3.514 -7.360 -1.269 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -2.139 -8.258 -0.658 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -4.057 -4.984 -0.067 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -3.594 -4.121 2.324 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -0.565 -8.424 1.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.935 -4.885 4.560 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 0.426 -8.349 3.618 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -0.253 -6.584 5.223 1.00 0.00 H new ATOM 187 N ILE A 14 -1.715 -4.179 -2.482 1.00 0.00 N ATOM 188 CA ILE A 14 -2.336 -2.994 -3.066 1.00 0.00 C ATOM 189 C ILE A 14 -1.584 -2.584 -4.327 1.00 0.00 C ATOM 190 O ILE A 14 -0.385 -2.308 -4.287 1.00 0.00 O ATOM 191 CB ILE A 14 -2.307 -1.843 -2.056 1.00 0.00 C ATOM 192 CG1 ILE A 14 -2.985 -2.259 -0.745 1.00 0.00 C ATOM 193 CG2 ILE A 14 -3.024 -0.625 -2.635 1.00 0.00 C ATOM 194 CD1 ILE A 14 -4.491 -2.481 -0.944 1.00 0.00 C ATOM 0 H ILE A 14 -0.792 -4.021 -2.077 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.370 -3.224 -3.322 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.267 -1.591 -1.851 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.526 -3.174 -0.370 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.825 -1.489 0.010 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -3.000 0.190 -1.911 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.525 -0.311 -3.552 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -4.060 -0.883 -2.856 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.944 -2.775 0.003 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.952 -1.558 -1.295 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.648 -3.268 -1.681 1.00 0.00 H new ATOM 206 N ARG A 15 -2.299 -2.553 -5.443 1.00 0.00 N ATOM 207 CA ARG A 15 -1.691 -2.184 -6.715 1.00 0.00 C ATOM 208 C ARG A 15 -1.196 -0.744 -6.674 1.00 0.00 C ATOM 209 O ARG A 15 -0.204 -0.400 -7.315 1.00 0.00 O ATOM 210 CB ARG A 15 -2.720 -2.349 -7.837 1.00 0.00 C ATOM 211 CG ARG A 15 -3.839 -1.316 -7.669 1.00 0.00 C ATOM 212 CD ARG A 15 -4.884 -1.511 -8.763 1.00 0.00 C ATOM 213 NE ARG A 15 -4.294 -1.258 -10.071 1.00 0.00 N ATOM 214 CZ ARG A 15 -4.969 -1.490 -11.201 1.00 0.00 C ATOM 215 NH1 ARG A 15 -6.194 -1.952 -11.168 1.00 0.00 N ATOM 216 NH2 ARG A 15 -4.403 -1.251 -12.351 1.00 0.00 N ATOM 0 H ARG A 15 -3.293 -2.777 -5.495 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.838 -2.836 -6.901 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.238 -2.223 -8.807 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.136 -3.356 -7.817 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.301 -1.422 -6.688 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -3.428 -0.308 -7.720 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.278 -2.527 -8.724 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.724 -0.837 -8.598 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.342 -0.895 -10.126 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.644 -2.139 -10.272 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.698 -2.125 -12.038 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.450 -0.889 -12.385 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.913 -1.426 -13.217 1.00 0.00 H new ATOM 230 N SER A 16 -1.897 0.093 -5.920 1.00 0.00 N ATOM 231 CA SER A 16 -1.523 1.495 -5.806 1.00 0.00 C ATOM 232 C SER A 16 -0.161 1.643 -5.131 1.00 0.00 C ATOM 233 O SER A 16 0.651 2.481 -5.523 1.00 0.00 O ATOM 234 CB SER A 16 -2.579 2.253 -5.012 1.00 0.00 C ATOM 235 OG SER A 16 -3.801 2.261 -5.738 1.00 0.00 O ATOM 0 H SER A 16 -2.722 -0.173 -5.382 1.00 0.00 H new ATOM 0 HA SER A 16 -1.457 1.913 -6.810 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.724 1.784 -4.039 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.247 3.274 -4.827 1.00 0.00 H new ATOM 0 HG SER A 16 -4.482 2.747 -5.227 1.00 0.00 H new ATOM 241 N CYS A 17 0.075 0.825 -4.111 1.00 0.00 N ATOM 242 CA CYS A 17 1.333 0.863 -3.379 1.00 0.00 C ATOM 243 C CYS A 17 2.404 0.062 -4.116 1.00 0.00 C ATOM 244 O CYS A 17 3.590 0.165 -3.802 1.00 0.00 O ATOM 245 CB CYS A 17 1.127 0.281 -1.982 1.00 0.00 C ATOM 246 SG CYS A 17 0.606 1.592 -0.845 1.00 0.00 S ATOM 0 H CYS A 17 -0.589 0.128 -3.773 1.00 0.00 H new ATOM 0 HA CYS A 17 1.664 1.899 -3.300 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.374 -0.507 -2.013 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.051 -0.175 -1.628 1.00 0.00 H new HETATM 251 N NH2 A 18 2.050 -0.736 -5.087 1.00 0.00 N TER 254 NH2 A 18