USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 96 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 3 HIS : no HE2:sc= -6.54! C(o=-6.5!,f=-8!) USER MOD Single : A 9 MET CE :methyl -162:sc= 0 (180deg=-0.252) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 27.118 18.714 19.298 1.00 0.00 C HETATM 2 O ACE A 1 25.931 18.582 19.522 1.00 0.00 O HETATM 3 CH3 ACE A 1 27.636 19.893 18.475 1.00 0.00 C HETATM 0 H1 ACE A 1 28.327 20.482 19.078 1.00 0.00 H new HETATM 0 H2 ACE A 1 28.153 19.520 17.591 1.00 0.00 H new HETATM 0 H3 ACE A 1 26.798 20.519 18.168 1.00 0.00 H new ATOM 7 N CYS A 2 27.998 17.847 19.733 1.00 0.00 N ATOM 8 CA CYS A 2 27.562 16.654 20.519 1.00 0.00 C ATOM 9 C CYS A 2 26.605 15.824 19.658 1.00 0.00 C ATOM 10 O CYS A 2 25.916 16.344 18.805 1.00 0.00 O ATOM 11 CB CYS A 2 26.919 17.216 21.814 1.00 0.00 C ATOM 12 SG CYS A 2 25.106 17.074 21.825 1.00 0.00 S ATOM 0 H CYS A 2 29.004 17.915 19.576 1.00 0.00 H new ATOM 0 HA CYS A 2 28.374 15.981 20.794 1.00 0.00 H new ATOM 0 HB2 CYS A 2 27.325 16.685 22.675 1.00 0.00 H new ATOM 0 HB3 CYS A 2 27.197 18.264 21.926 1.00 0.00 H new ATOM 17 N HIS A 3 26.587 14.539 19.843 1.00 0.00 N ATOM 18 CA HIS A 3 25.704 13.680 19.000 1.00 0.00 C ATOM 19 C HIS A 3 24.292 13.656 19.573 1.00 0.00 C ATOM 20 O HIS A 3 23.934 14.471 20.399 1.00 0.00 O ATOM 21 CB HIS A 3 26.322 12.283 19.062 1.00 0.00 C ATOM 22 CG HIS A 3 26.438 11.831 20.497 1.00 0.00 C ATOM 23 ND1 HIS A 3 26.999 10.611 20.842 1.00 0.00 N ATOM 24 CD2 HIS A 3 26.081 12.425 21.683 1.00 0.00 C ATOM 25 CE1 HIS A 3 26.968 10.514 22.183 1.00 0.00 C ATOM 26 NE2 HIS A 3 26.417 11.592 22.744 1.00 0.00 N ATOM 0 H HIS A 3 27.143 14.042 20.539 1.00 0.00 H new ATOM 0 HA HIS A 3 25.632 14.049 17.977 1.00 0.00 H new ATOM 0 HB2 HIS A 3 25.708 11.580 18.500 1.00 0.00 H new ATOM 0 HB3 HIS A 3 27.307 12.291 18.594 1.00 0.00 H new ATOM 0 HD1 HIS A 3 27.368 9.913 20.196 1.00 0.00 H new ATOM 0 HD2 HIS A 3 25.611 13.393 21.777 1.00 0.00 H new ATOM 0 HE1 HIS A 3 27.343 9.667 22.738 1.00 0.00 H new ATOM 34 N TRP A 4 23.482 12.734 19.137 1.00 0.00 N ATOM 35 CA TRP A 4 22.084 12.682 19.651 1.00 0.00 C ATOM 36 C TRP A 4 22.053 12.029 21.032 1.00 0.00 C ATOM 37 O TRP A 4 22.996 11.388 21.452 1.00 0.00 O ATOM 38 CB TRP A 4 21.306 11.837 18.642 1.00 0.00 C ATOM 39 CG TRP A 4 19.840 11.979 18.913 1.00 0.00 C ATOM 40 CD1 TRP A 4 18.981 10.954 19.113 1.00 0.00 C ATOM 41 CD2 TRP A 4 19.054 13.199 19.028 1.00 0.00 C ATOM 42 NE1 TRP A 4 17.716 11.469 19.336 1.00 0.00 N ATOM 43 CE2 TRP A 4 17.711 12.849 19.295 1.00 0.00 C ATOM 44 CE3 TRP A 4 19.376 14.562 18.929 1.00 0.00 C ATOM 45 CZ2 TRP A 4 16.720 13.818 19.453 1.00 0.00 C ATOM 46 CZ3 TRP A 4 18.383 15.541 19.088 1.00 0.00 C ATOM 47 CH2 TRP A 4 17.057 15.170 19.350 1.00 0.00 C ATOM 0 H TRP A 4 23.724 12.018 18.452 1.00 0.00 H new ATOM 0 HA TRP A 4 21.653 13.678 19.757 1.00 0.00 H new ATOM 0 HB2 TRP A 4 21.534 12.160 17.626 1.00 0.00 H new ATOM 0 HB3 TRP A 4 21.603 10.791 18.719 1.00 0.00 H new ATOM 0 HD1 TRP A 4 19.240 9.906 19.101 1.00 0.00 H new ATOM 0 HE1 TRP A 4 16.888 10.899 19.509 1.00 0.00 H new ATOM 0 HE3 TRP A 4 20.395 14.859 18.729 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 15.700 13.525 19.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 18.642 16.586 19.008 1.00 0.00 H new ATOM 0 HH2 TRP A 4 16.297 15.928 19.472 1.00 0.00 H new ATOM 58 N LEU A 5 20.978 12.217 21.748 1.00 0.00 N ATOM 59 CA LEU A 5 20.873 11.636 23.116 1.00 0.00 C ATOM 60 C LEU A 5 19.777 10.565 23.168 1.00 0.00 C ATOM 61 O LEU A 5 19.973 9.448 22.732 1.00 0.00 O ATOM 62 CB LEU A 5 20.560 12.827 24.042 1.00 0.00 C ATOM 63 CG LEU A 5 19.570 13.791 23.370 1.00 0.00 C ATOM 64 CD1 LEU A 5 18.716 14.479 24.438 1.00 0.00 C ATOM 65 CD2 LEU A 5 20.345 14.850 22.576 1.00 0.00 C ATOM 0 H LEU A 5 20.164 12.751 21.442 1.00 0.00 H new ATOM 0 HA LEU A 5 21.790 11.133 23.423 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.142 12.464 24.981 1.00 0.00 H new ATOM 0 HB3 LEU A 5 21.481 13.356 24.287 1.00 0.00 H new ATOM 0 HG LEU A 5 18.923 13.231 22.695 1.00 0.00 H new ATOM 0 HD11 LEU A 5 18.015 15.162 23.959 1.00 0.00 H new ATOM 0 HD12 LEU A 5 18.163 13.727 25.001 1.00 0.00 H new ATOM 0 HD13 LEU A 5 19.361 15.038 25.116 1.00 0.00 H new ATOM 0 HD21 LEU A 5 19.643 15.534 22.099 1.00 0.00 H new ATOM 0 HD22 LEU A 5 20.994 15.408 23.251 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.950 14.361 21.813 1.00 0.00 H new ATOM 77 N ARG A 6 18.629 10.893 23.698 1.00 0.00 N ATOM 78 CA ARG A 6 17.517 9.896 23.777 1.00 0.00 C ATOM 79 C ARG A 6 17.994 8.594 24.426 1.00 0.00 C ATOM 80 O ARG A 6 17.598 7.517 24.029 1.00 0.00 O ATOM 81 CB ARG A 6 17.102 9.650 22.324 1.00 0.00 C ATOM 82 CG ARG A 6 15.761 10.335 22.049 1.00 0.00 C ATOM 83 CD ARG A 6 15.960 11.852 22.005 1.00 0.00 C ATOM 84 NE ARG A 6 15.409 12.350 23.295 1.00 0.00 N ATOM 85 CZ ARG A 6 14.996 13.584 23.395 1.00 0.00 C ATOM 86 NH1 ARG A 6 14.086 14.034 22.575 1.00 0.00 N ATOM 87 NH2 ARG A 6 15.496 14.366 24.311 1.00 0.00 N ATOM 0 H ARG A 6 18.411 11.812 24.082 1.00 0.00 H new ATOM 0 HA ARG A 6 16.690 10.259 24.387 1.00 0.00 H new ATOM 0 HB2 ARG A 6 17.864 10.036 21.647 1.00 0.00 H new ATOM 0 HB3 ARG A 6 17.020 8.580 22.135 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.349 9.984 21.103 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.042 10.075 22.826 1.00 0.00 H new ATOM 0 HD2 ARG A 6 17.014 12.109 21.901 1.00 0.00 H new ATOM 0 HD3 ARG A 6 15.439 12.294 21.156 1.00 0.00 H new ATOM 0 HE ARG A 6 15.354 11.727 24.101 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.699 13.422 21.857 1.00 0.00 H new ATOM 0 HH12 ARG A 6 13.762 14.998 22.652 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.209 14.013 24.949 1.00 0.00 H new ATOM 0 HH22 ARG A 6 15.174 15.331 24.390 1.00 0.00 H new ATOM 101 N GLY A 7 18.831 8.683 25.427 1.00 0.00 N ATOM 102 CA GLY A 7 19.313 7.444 26.100 1.00 0.00 C ATOM 103 C GLY A 7 20.839 7.461 26.226 1.00 0.00 C ATOM 104 O GLY A 7 21.394 6.884 27.139 1.00 0.00 O ATOM 0 H GLY A 7 19.199 9.556 25.805 1.00 0.00 H new ATOM 0 HA2 GLY A 7 18.862 7.361 27.089 1.00 0.00 H new ATOM 0 HA3 GLY A 7 18.999 6.569 25.532 1.00 0.00 H new ATOM 108 N ASP A 8 21.525 8.112 25.325 1.00 0.00 N ATOM 109 CA ASP A 8 23.014 8.149 25.421 1.00 0.00 C ATOM 110 C ASP A 8 23.450 9.252 26.377 1.00 0.00 C ATOM 111 O ASP A 8 22.711 9.657 27.253 1.00 0.00 O ATOM 112 CB ASP A 8 23.505 8.443 24.000 1.00 0.00 C ATOM 113 CG ASP A 8 24.808 7.683 23.740 1.00 0.00 C ATOM 114 OD1 ASP A 8 24.741 6.479 23.554 1.00 0.00 O ATOM 115 OD2 ASP A 8 25.852 8.317 23.737 1.00 0.00 O ATOM 0 H ASP A 8 21.124 8.615 24.534 1.00 0.00 H new ATOM 0 HA ASP A 8 23.424 7.214 25.803 1.00 0.00 H new ATOM 0 HB2 ASP A 8 22.748 8.146 23.274 1.00 0.00 H new ATOM 0 HB3 ASP A 8 23.665 9.514 23.874 1.00 0.00 H new ATOM 120 N MET A 9 24.644 9.736 26.218 1.00 0.00 N ATOM 121 CA MET A 9 25.132 10.815 27.125 1.00 0.00 C ATOM 122 C MET A 9 24.496 12.145 26.722 1.00 0.00 C ATOM 123 O MET A 9 25.026 12.890 25.921 1.00 0.00 O ATOM 124 CB MET A 9 26.653 10.865 26.944 1.00 0.00 C ATOM 125 CG MET A 9 27.018 11.110 25.474 1.00 0.00 C ATOM 126 SD MET A 9 28.601 10.309 25.121 1.00 0.00 S ATOM 127 CE MET A 9 29.617 11.379 26.171 1.00 0.00 C ATOM 0 H MET A 9 25.306 9.435 25.502 1.00 0.00 H new ATOM 0 HA MET A 9 24.870 10.626 28.166 1.00 0.00 H new ATOM 0 HB2 MET A 9 27.072 11.657 27.564 1.00 0.00 H new ATOM 0 HB3 MET A 9 27.095 9.928 27.282 1.00 0.00 H new ATOM 0 HG2 MET A 9 26.241 10.712 24.821 1.00 0.00 H new ATOM 0 HG3 MET A 9 27.084 12.180 25.275 1.00 0.00 H new ATOM 0 HE1 MET A 9 30.663 11.288 25.879 1.00 0.00 H new ATOM 0 HE2 MET A 9 29.296 12.414 26.054 1.00 0.00 H new ATOM 0 HE3 MET A 9 29.504 11.080 27.213 1.00 0.00 H new ATOM 137 N ARG A 10 23.344 12.432 27.261 1.00 0.00 N ATOM 138 CA ARG A 10 22.634 13.697 26.908 1.00 0.00 C ATOM 139 C ARG A 10 23.182 14.898 27.691 1.00 0.00 C ATOM 140 O ARG A 10 22.438 15.744 28.148 1.00 0.00 O ATOM 141 CB ARG A 10 21.167 13.433 27.269 1.00 0.00 C ATOM 142 CG ARG A 10 21.033 13.209 28.781 1.00 0.00 C ATOM 143 CD ARG A 10 20.005 12.105 29.053 1.00 0.00 C ATOM 144 NE ARG A 10 19.390 12.464 30.362 1.00 0.00 N ATOM 145 CZ ARG A 10 18.334 13.231 30.403 1.00 0.00 C ATOM 146 NH1 ARG A 10 17.196 12.804 29.929 1.00 0.00 N ATOM 147 NH2 ARG A 10 18.418 14.429 30.915 1.00 0.00 N ATOM 0 H ARG A 10 22.859 11.841 27.936 1.00 0.00 H new ATOM 0 HA ARG A 10 22.767 13.951 25.856 1.00 0.00 H new ATOM 0 HB2 ARG A 10 20.550 14.278 26.962 1.00 0.00 H new ATOM 0 HB3 ARG A 10 20.802 12.559 26.729 1.00 0.00 H new ATOM 0 HG2 ARG A 10 21.999 12.932 29.204 1.00 0.00 H new ATOM 0 HG3 ARG A 10 20.725 14.134 29.269 1.00 0.00 H new ATOM 0 HD2 ARG A 10 19.255 12.061 28.263 1.00 0.00 H new ATOM 0 HD3 ARG A 10 20.480 11.125 29.096 1.00 0.00 H new ATOM 0 HE ARG A 10 19.795 12.110 31.228 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.130 11.870 29.525 1.00 0.00 H new ATOM 0 HH12 ARG A 10 16.372 13.405 29.962 1.00 0.00 H new ATOM 0 HH21 ARG A 10 19.308 14.765 31.283 1.00 0.00 H new ATOM 0 HH22 ARG A 10 17.594 15.029 30.947 1.00 0.00 H new ATOM 161 N ARG A 11 24.473 14.986 27.827 1.00 0.00 N ATOM 162 CA ARG A 11 25.082 16.141 28.557 1.00 0.00 C ATOM 163 C ARG A 11 25.504 17.241 27.571 1.00 0.00 C ATOM 164 O ARG A 11 26.621 17.721 27.619 1.00 0.00 O ATOM 165 CB ARG A 11 26.309 15.563 29.265 1.00 0.00 C ATOM 166 CG ARG A 11 26.974 16.655 30.113 1.00 0.00 C ATOM 167 CD ARG A 11 26.646 16.438 31.594 1.00 0.00 C ATOM 168 NE ARG A 11 26.193 17.770 32.085 1.00 0.00 N ATOM 169 CZ ARG A 11 26.987 18.502 32.820 1.00 0.00 C ATOM 170 NH1 ARG A 11 27.995 19.125 32.273 1.00 0.00 N ATOM 171 NH2 ARG A 11 26.773 18.613 34.103 1.00 0.00 N ATOM 0 H ARG A 11 25.141 14.306 27.463 1.00 0.00 H new ATOM 0 HA ARG A 11 24.380 16.596 29.256 1.00 0.00 H new ATOM 0 HB2 ARG A 11 26.016 14.725 29.897 1.00 0.00 H new ATOM 0 HB3 ARG A 11 27.016 15.176 28.531 1.00 0.00 H new ATOM 0 HG2 ARG A 11 28.054 16.636 29.964 1.00 0.00 H new ATOM 0 HG3 ARG A 11 26.626 17.637 29.795 1.00 0.00 H new ATOM 0 HD2 ARG A 11 25.868 15.685 31.720 1.00 0.00 H new ATOM 0 HD3 ARG A 11 27.519 16.090 32.145 1.00 0.00 H new ATOM 0 HE ARG A 11 25.262 18.111 31.847 1.00 0.00 H new ATOM 0 HH11 ARG A 11 28.163 19.041 31.271 1.00 0.00 H new ATOM 0 HH12 ARG A 11 28.614 19.696 32.848 1.00 0.00 H new ATOM 0 HH21 ARG A 11 25.985 18.128 34.532 1.00 0.00 H new ATOM 0 HH22 ARG A 11 27.394 19.185 34.676 1.00 0.00 H new ATOM 185 N CYS A 12 24.638 17.645 26.677 1.00 0.00 N ATOM 186 CA CYS A 12 25.028 18.712 25.705 1.00 0.00 C ATOM 187 C CYS A 12 24.700 20.099 26.278 1.00 0.00 C ATOM 188 O CYS A 12 25.395 21.060 26.016 1.00 0.00 O ATOM 189 CB CYS A 12 24.215 18.435 24.432 1.00 0.00 C ATOM 190 SG CYS A 12 24.642 16.792 23.780 1.00 0.00 S ATOM 0 H CYS A 12 23.688 17.287 26.578 1.00 0.00 H new ATOM 0 HA CYS A 12 26.098 18.703 25.498 1.00 0.00 H new ATOM 0 HB2 CYS A 12 23.149 18.484 24.652 1.00 0.00 H new ATOM 0 HB3 CYS A 12 24.422 19.199 23.683 1.00 0.00 H new HETATM 195 N NH2 A 13 23.663 20.246 27.060 1.00 0.00 N TER 198 NH2 A 13