USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 87 hydrogens (0 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= -0.251 K(o=-0.25,f=-0.8) USER MOD Single : A 9 MET CE :methyl -162:sc= 0 (180deg=-0.299) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N HIS A 3 17.177 9.988 7.025 1.00 0.00 N ATOM 18 CA HIS A 3 16.086 9.317 7.783 1.00 0.00 C ATOM 19 C HIS A 3 16.198 7.812 7.569 1.00 0.00 C ATOM 20 O HIS A 3 16.983 7.352 6.767 1.00 0.00 O ATOM 21 CB HIS A 3 14.780 9.836 7.176 1.00 0.00 C ATOM 22 CG HIS A 3 14.777 9.547 5.699 1.00 0.00 C ATOM 23 ND1 HIS A 3 14.302 8.353 5.181 1.00 0.00 N ATOM 24 CD2 HIS A 3 15.217 10.275 4.623 1.00 0.00 C ATOM 25 CE1 HIS A 3 14.470 8.397 3.847 1.00 0.00 C ATOM 26 NE2 HIS A 3 15.023 9.547 3.454 1.00 0.00 N ATOM 0 HA HIS A 3 16.134 9.519 8.853 1.00 0.00 H new ATOM 0 HB2 HIS A 3 13.926 9.357 7.655 1.00 0.00 H new ATOM 0 HB3 HIS A 3 14.684 10.908 7.350 1.00 0.00 H new ATOM 0 HD1 HIS A 3 13.899 7.582 5.713 1.00 0.00 H new ATOM 0 HD2 HIS A 3 15.649 11.264 4.676 1.00 0.00 H new ATOM 0 HE1 HIS A 3 14.191 7.599 3.175 1.00 0.00 H new ATOM 34 N TRP A 4 15.453 7.044 8.300 1.00 0.00 N ATOM 35 CA TRP A 4 15.553 5.567 8.145 1.00 0.00 C ATOM 36 C TRP A 4 14.305 4.987 7.470 1.00 0.00 C ATOM 37 O TRP A 4 13.415 5.704 7.055 1.00 0.00 O ATOM 38 CB TRP A 4 15.718 5.066 9.581 1.00 0.00 C ATOM 39 CG TRP A 4 16.377 3.730 9.569 1.00 0.00 C ATOM 40 CD1 TRP A 4 15.938 2.645 10.240 1.00 0.00 C ATOM 41 CD2 TRP A 4 17.580 3.314 8.858 1.00 0.00 C ATOM 42 NE1 TRP A 4 16.788 1.585 9.983 1.00 0.00 N ATOM 43 CE2 TRP A 4 17.815 1.948 9.135 1.00 0.00 C ATOM 44 CE3 TRP A 4 18.479 3.983 8.008 1.00 0.00 C ATOM 45 CZ2 TRP A 4 18.900 1.268 8.584 1.00 0.00 C ATOM 46 CZ3 TRP A 4 19.574 3.301 7.452 1.00 0.00 C ATOM 47 CH2 TRP A 4 19.784 1.946 7.741 1.00 0.00 C ATOM 0 H TRP A 4 14.781 7.368 8.996 1.00 0.00 H new ATOM 0 HA TRP A 4 16.378 5.261 7.502 1.00 0.00 H new ATOM 0 HB2 TRP A 4 16.315 5.773 10.157 1.00 0.00 H new ATOM 0 HB3 TRP A 4 14.745 4.999 10.068 1.00 0.00 H new ATOM 0 HD1 TRP A 4 15.065 2.610 10.875 1.00 0.00 H new ATOM 0 HE1 TRP A 4 16.671 0.650 10.372 1.00 0.00 H new ATOM 0 HE3 TRP A 4 18.326 5.028 7.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 19.056 0.223 8.808 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 20.257 3.823 6.799 1.00 0.00 H new ATOM 0 HH2 TRP A 4 20.628 1.426 7.313 1.00 0.00 H new ATOM 58 N LEU A 5 14.240 3.686 7.350 1.00 0.00 N ATOM 59 CA LEU A 5 13.068 3.047 6.696 1.00 0.00 C ATOM 60 C LEU A 5 11.936 2.875 7.706 1.00 0.00 C ATOM 61 O LEU A 5 12.166 2.683 8.884 1.00 0.00 O ATOM 62 CB LEU A 5 13.567 1.683 6.213 1.00 0.00 C ATOM 63 CG LEU A 5 14.096 0.872 7.403 1.00 0.00 C ATOM 64 CD1 LEU A 5 13.321 -0.438 7.514 1.00 0.00 C ATOM 65 CD2 LEU A 5 15.581 0.574 7.193 1.00 0.00 C ATOM 0 H LEU A 5 14.955 3.038 7.680 1.00 0.00 H new ATOM 0 HA LEU A 5 12.678 3.647 5.874 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.757 1.142 5.724 1.00 0.00 H new ATOM 0 HB3 LEU A 5 14.355 1.815 5.472 1.00 0.00 H new ATOM 0 HG LEU A 5 13.967 1.445 8.321 1.00 0.00 H new ATOM 0 HD11 LEU A 5 13.698 -1.013 8.360 1.00 0.00 H new ATOM 0 HD12 LEU A 5 12.263 -0.223 7.664 1.00 0.00 H new ATOM 0 HD13 LEU A 5 13.448 -1.015 6.598 1.00 0.00 H new ATOM 0 HD21 LEU A 5 15.959 -0.002 8.037 1.00 0.00 H new ATOM 0 HD22 LEU A 5 15.711 0.001 6.275 1.00 0.00 H new ATOM 0 HD23 LEU A 5 16.133 1.511 7.117 1.00 0.00 H new ATOM 77 N ARG A 6 10.715 2.945 7.251 1.00 0.00 N ATOM 78 CA ARG A 6 9.551 2.792 8.177 1.00 0.00 C ATOM 79 C ARG A 6 9.653 3.773 9.347 1.00 0.00 C ATOM 80 O ARG A 6 9.067 3.562 10.388 1.00 0.00 O ATOM 81 CB ARG A 6 9.619 1.349 8.680 1.00 0.00 C ATOM 82 CG ARG A 6 8.335 0.621 8.287 1.00 0.00 C ATOM 83 CD ARG A 6 8.574 -0.888 8.305 1.00 0.00 C ATOM 84 NE ARG A 6 7.939 -1.360 9.565 1.00 0.00 N ATOM 85 CZ ARG A 6 8.645 -2.005 10.452 1.00 0.00 C ATOM 86 NH1 ARG A 6 9.654 -1.417 11.034 1.00 0.00 N ATOM 87 NH2 ARG A 6 8.349 -3.240 10.750 1.00 0.00 N ATOM 0 H ARG A 6 10.470 3.102 6.273 1.00 0.00 H new ATOM 0 HA ARG A 6 8.607 3.004 7.674 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.484 0.842 8.253 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.743 1.334 9.763 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.532 0.880 8.977 1.00 0.00 H new ATOM 0 HG3 ARG A 6 8.016 0.937 7.294 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.129 -1.369 7.434 1.00 0.00 H new ATOM 0 HD3 ARG A 6 9.639 -1.120 8.288 1.00 0.00 H new ATOM 0 HE ARG A 6 6.950 -1.179 9.735 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.890 -0.454 10.795 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.207 -1.921 11.728 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.565 -3.702 10.289 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.902 -3.744 11.444 1.00 0.00 H new ATOM 101 N GLY A 7 10.383 4.846 9.183 1.00 0.00 N ATOM 102 CA GLY A 7 10.505 5.839 10.292 1.00 0.00 C ATOM 103 C GLY A 7 10.958 5.130 11.568 1.00 0.00 C ATOM 104 O GLY A 7 10.509 5.444 12.654 1.00 0.00 O ATOM 0 H GLY A 7 10.898 5.077 8.333 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.221 6.615 10.022 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.548 6.333 10.459 1.00 0.00 H new ATOM 108 N ASP A 8 11.842 4.177 11.453 1.00 0.00 N ATOM 109 CA ASP A 8 12.309 3.448 12.664 1.00 0.00 C ATOM 110 C ASP A 8 13.323 4.297 13.421 1.00 0.00 C ATOM 111 O ASP A 8 13.330 5.506 13.320 1.00 0.00 O ATOM 112 CB ASP A 8 12.946 2.156 12.124 1.00 0.00 C ATOM 113 CG ASP A 8 12.000 0.981 12.393 1.00 0.00 C ATOM 114 OD1 ASP A 8 10.909 0.992 11.849 1.00 0.00 O ATOM 115 OD2 ASP A 8 12.381 0.093 13.140 1.00 0.00 O ATOM 0 H ASP A 8 12.260 3.873 10.574 1.00 0.00 H new ATOM 0 HA ASP A 8 11.504 3.230 13.366 1.00 0.00 H new ATOM 0 HB2 ASP A 8 13.136 2.249 11.055 1.00 0.00 H new ATOM 0 HB3 ASP A 8 13.909 1.982 12.605 1.00 0.00 H new ATOM 120 N MET A 9 14.165 3.678 14.192 1.00 0.00 N ATOM 121 CA MET A 9 15.163 4.465 14.973 1.00 0.00 C ATOM 122 C MET A 9 16.194 5.072 14.023 1.00 0.00 C ATOM 123 O MET A 9 17.222 4.487 13.734 1.00 0.00 O ATOM 124 CB MET A 9 15.837 3.461 15.908 1.00 0.00 C ATOM 125 CG MET A 9 14.851 3.005 16.987 1.00 0.00 C ATOM 126 SD MET A 9 15.741 2.749 18.542 1.00 0.00 S ATOM 127 CE MET A 9 16.803 1.394 17.981 1.00 0.00 C ATOM 0 H MET A 9 14.209 2.667 14.318 1.00 0.00 H new ATOM 0 HA MET A 9 14.699 5.282 15.527 1.00 0.00 H new ATOM 0 HB2 MET A 9 16.189 2.601 15.338 1.00 0.00 H new ATOM 0 HB3 MET A 9 16.712 3.915 16.372 1.00 0.00 H new ATOM 0 HG2 MET A 9 14.069 3.753 17.121 1.00 0.00 H new ATOM 0 HG3 MET A 9 14.359 2.082 16.680 1.00 0.00 H new ATOM 0 HE1 MET A 9 17.207 0.867 18.845 1.00 0.00 H new ATOM 0 HE2 MET A 9 16.220 0.702 17.374 1.00 0.00 H new ATOM 0 HE3 MET A 9 17.623 1.797 17.386 1.00 0.00 H new ATOM 137 N ARG A 10 15.914 6.246 13.537 1.00 0.00 N ATOM 138 CA ARG A 10 16.844 6.934 12.607 1.00 0.00 C ATOM 139 C ARG A 10 17.849 7.755 13.404 1.00 0.00 C ATOM 140 O ARG A 10 17.963 8.954 13.231 1.00 0.00 O ATOM 141 CB ARG A 10 15.968 7.833 11.741 1.00 0.00 C ATOM 142 CG ARG A 10 15.234 8.856 12.619 1.00 0.00 C ATOM 143 CD ARG A 10 14.810 10.053 11.763 1.00 0.00 C ATOM 144 NE ARG A 10 15.723 11.158 12.164 1.00 0.00 N ATOM 145 CZ ARG A 10 15.435 12.395 11.851 1.00 0.00 C ATOM 146 NH1 ARG A 10 15.595 12.813 10.626 1.00 0.00 N ATOM 147 NH2 ARG A 10 14.982 13.210 12.763 1.00 0.00 N ATOM 0 H ARG A 10 15.063 6.767 13.750 1.00 0.00 H new ATOM 0 HA ARG A 10 17.413 6.234 11.995 1.00 0.00 H new ATOM 0 HB2 ARG A 10 16.581 8.349 11.002 1.00 0.00 H new ATOM 0 HB3 ARG A 10 15.246 7.230 11.191 1.00 0.00 H new ATOM 0 HG2 ARG A 10 14.359 8.396 13.078 1.00 0.00 H new ATOM 0 HG3 ARG A 10 15.883 9.187 13.430 1.00 0.00 H new ATOM 0 HD2 ARG A 10 14.903 9.830 10.700 1.00 0.00 H new ATOM 0 HD3 ARG A 10 13.768 10.317 11.943 1.00 0.00 H new ATOM 0 HE ARG A 10 16.575 10.950 12.684 1.00 0.00 H new ATOM 0 HH11 ARG A 10 15.945 12.175 9.911 1.00 0.00 H new ATOM 0 HH12 ARG A 10 15.370 13.778 10.383 1.00 0.00 H new ATOM 0 HH21 ARG A 10 14.852 12.883 13.720 1.00 0.00 H new ATOM 0 HH22 ARG A 10 14.757 14.175 12.519 1.00 0.00 H new ATOM 161 N ARG A 11 18.578 7.125 14.271 1.00 0.00 N ATOM 162 CA ARG A 11 19.579 7.873 15.081 1.00 0.00 C ATOM 163 C ARG A 11 20.729 8.300 14.169 1.00 0.00 C ATOM 164 O ARG A 11 21.643 7.542 13.905 1.00 0.00 O ATOM 165 CB ARG A 11 20.062 6.881 16.142 1.00 0.00 C ATOM 166 CG ARG A 11 20.532 7.628 17.396 1.00 0.00 C ATOM 167 CD ARG A 11 21.159 6.629 18.370 1.00 0.00 C ATOM 168 NE ARG A 11 20.021 6.079 19.159 1.00 0.00 N ATOM 169 CZ ARG A 11 19.882 6.402 20.417 1.00 0.00 C ATOM 170 NH1 ARG A 11 20.815 6.097 21.278 1.00 0.00 N ATOM 171 NH2 ARG A 11 18.808 7.028 20.815 1.00 0.00 N ATOM 0 H ARG A 11 18.528 6.123 14.458 1.00 0.00 H new ATOM 0 HA ARG A 11 19.171 8.772 15.543 1.00 0.00 H new ATOM 0 HB2 ARG A 11 19.256 6.194 16.401 1.00 0.00 H new ATOM 0 HB3 ARG A 11 20.878 6.279 15.742 1.00 0.00 H new ATOM 0 HG2 ARG A 11 21.257 8.396 17.126 1.00 0.00 H new ATOM 0 HG3 ARG A 11 19.691 8.136 17.868 1.00 0.00 H new ATOM 0 HD2 ARG A 11 21.686 5.838 17.837 1.00 0.00 H new ATOM 0 HD3 ARG A 11 21.887 7.116 19.018 1.00 0.00 H new ATOM 0 HE ARG A 11 19.351 5.450 18.717 1.00 0.00 H new ATOM 0 HH11 ARG A 11 21.654 5.606 20.969 1.00 0.00 H new ATOM 0 HH12 ARG A 11 20.705 6.350 22.260 1.00 0.00 H new ATOM 0 HH21 ARG A 11 18.077 7.265 20.144 1.00 0.00 H new ATOM 0 HH22 ARG A 11 18.699 7.280 21.797 1.00 0.00 H new ATOM 185 N CYS A 12 20.674 9.505 13.666 1.00 0.00 N ATOM 186 CA CYS A 12 21.744 9.992 12.756 1.00 0.00 C ATOM 187 C CYS A 12 22.896 10.580 13.571 1.00 0.00 C ATOM 188 O CYS A 12 24.037 10.550 13.153 1.00 0.00 O ATOM 189 CB CYS A 12 21.072 11.074 11.908 1.00 0.00 C ATOM 190 SG CYS A 12 21.865 11.141 10.280 1.00 0.00 S ATOM 0 H CYS A 12 19.927 10.175 13.850 1.00 0.00 H new ATOM 0 HA CYS A 12 22.166 9.197 12.141 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.009 10.858 11.799 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.151 12.042 12.404 1.00 0.00 H new ATOM 0 HG CYS A 12 21.294 12.058 9.557 1.00 0.00 H new