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= -3.83 K(o=-3.8,f=-4.8!) USER MOD Single : A 9 MET CE :methyl -162:sc= -0.0381 (180deg=-0.531) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N HIS A 3 5.541 6.624 -6.837 1.00 0.00 N ATOM 18 CA HIS A 3 6.005 5.508 -5.958 1.00 0.00 C ATOM 19 C HIS A 3 5.942 4.169 -6.700 1.00 0.00 C ATOM 20 O HIS A 3 5.445 4.079 -7.804 1.00 0.00 O ATOM 21 CB HIS A 3 5.050 5.510 -4.758 1.00 0.00 C ATOM 22 CG HIS A 3 3.637 5.214 -5.196 1.00 0.00 C ATOM 23 ND1 HIS A 3 2.605 5.050 -4.283 1.00 0.00 N ATOM 24 CD2 HIS A 3 3.067 5.044 -6.435 1.00 0.00 C ATOM 25 CE1 HIS A 3 1.483 4.795 -4.978 1.00 0.00 C ATOM 26 NE2 HIS A 3 1.709 4.780 -6.293 1.00 0.00 N ATOM 0 HA HIS A 3 7.042 5.642 -5.649 1.00 0.00 H new ATOM 0 HB2 HIS A 3 5.373 4.766 -4.030 1.00 0.00 H new ATOM 0 HB3 HIS A 3 5.086 6.479 -4.261 1.00 0.00 H new ATOM 0 HD1 HIS A 3 2.684 5.112 -3.268 1.00 0.00 H new ATOM 0 HD2 HIS A 3 3.594 5.106 -7.376 1.00 0.00 H new ATOM 0 HE1 HIS A 3 0.517 4.623 -4.527 1.00 0.00 H new ATOM 34 N TRP A 4 6.454 3.128 -6.097 1.00 0.00 N ATOM 35 CA TRP A 4 6.450 1.790 -6.764 1.00 0.00 C ATOM 36 C TRP A 4 5.095 1.110 -6.571 1.00 0.00 C ATOM 37 O TRP A 4 4.181 1.672 -5.999 1.00 0.00 O ATOM 38 CB TRP A 4 7.560 0.996 -6.050 1.00 0.00 C ATOM 39 CG TRP A 4 7.917 -0.229 -6.844 1.00 0.00 C ATOM 40 CD1 TRP A 4 8.002 -1.485 -6.343 1.00 0.00 C ATOM 41 CD2 TRP A 4 8.231 -0.337 -8.264 1.00 0.00 C ATOM 42 NE1 TRP A 4 8.339 -2.354 -7.366 1.00 0.00 N ATOM 43 CE2 TRP A 4 8.489 -1.694 -8.568 1.00 0.00 C ATOM 44 CE3 TRP A 4 8.309 0.600 -9.307 1.00 0.00 C ATOM 45 CZ2 TRP A 4 8.816 -2.104 -9.862 1.00 0.00 C ATOM 46 CZ3 TRP A 4 8.635 0.192 -10.608 1.00 0.00 C ATOM 47 CH2 TRP A 4 8.885 -1.158 -10.886 1.00 0.00 C ATOM 0 H TRP A 4 6.876 3.146 -5.169 1.00 0.00 H new ATOM 0 HA TRP A 4 6.619 1.858 -7.839 1.00 0.00 H new ATOM 0 HB2 TRP A 4 8.441 1.624 -5.922 1.00 0.00 H new ATOM 0 HB3 TRP A 4 7.227 0.707 -5.053 1.00 0.00 H new ATOM 0 HD1 TRP A 4 7.834 -1.763 -5.313 1.00 0.00 H new ATOM 0 HE1 TRP A 4 8.461 -3.359 -7.246 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.116 1.643 -9.105 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 9.014 -3.145 -10.069 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.694 0.923 -11.401 1.00 0.00 H new ATOM 0 HH2 TRP A 4 9.131 -1.466 -11.891 1.00 0.00 H new ATOM 58 N LEU A 5 4.958 -0.088 -7.061 1.00 0.00 N ATOM 59 CA LEU A 5 3.674 -0.813 -6.919 1.00 0.00 C ATOM 60 C LEU A 5 3.523 -1.310 -5.487 1.00 0.00 C ATOM 61 O LEU A 5 2.548 -1.033 -4.819 1.00 0.00 O ATOM 62 CB LEU A 5 3.792 -2.003 -7.877 1.00 0.00 C ATOM 63 CG LEU A 5 3.798 -1.514 -9.327 1.00 0.00 C ATOM 64 CD1 LEU A 5 5.241 -1.383 -9.824 1.00 0.00 C ATOM 65 CD2 LEU A 5 3.052 -2.522 -10.206 1.00 0.00 C ATOM 0 H LEU A 5 5.689 -0.598 -7.558 1.00 0.00 H new ATOM 0 HA LEU A 5 2.811 -0.186 -7.143 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.707 -2.558 -7.669 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.960 -2.690 -7.720 1.00 0.00 H new ATOM 0 HG LEU A 5 3.307 -0.542 -9.380 1.00 0.00 H new ATOM 0 HD11 LEU A 5 5.240 -1.035 -10.857 1.00 0.00 H new ATOM 0 HD12 LEU A 5 5.777 -0.668 -9.200 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.734 -2.353 -9.769 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.055 -2.176 -11.240 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.546 -3.492 -10.147 1.00 0.00 H new ATOM 0 HD23 LEU A 5 2.023 -2.617 -9.858 1.00 0.00 H new ATOM 77 N ARG A 6 4.496 -2.039 -5.023 1.00 0.00 N ATOM 78 CA ARG A 6 4.471 -2.590 -3.627 1.00 0.00 C ATOM 79 C ARG A 6 3.051 -2.996 -3.224 1.00 0.00 C ATOM 80 O ARG A 6 2.601 -2.717 -2.129 1.00 0.00 O ATOM 81 CB ARG A 6 4.995 -1.465 -2.723 1.00 0.00 C ATOM 82 CG ARG A 6 4.059 -0.255 -2.786 1.00 0.00 C ATOM 83 CD ARG A 6 4.357 0.687 -1.617 1.00 0.00 C ATOM 84 NE ARG A 6 4.360 2.049 -2.217 1.00 0.00 N ATOM 85 CZ ARG A 6 5.404 2.816 -2.079 1.00 0.00 C ATOM 86 NH1 ARG A 6 6.538 2.479 -2.632 1.00 0.00 N ATOM 87 NH2 ARG A 6 5.315 3.916 -1.382 1.00 0.00 N ATOM 0 H ARG A 6 5.328 -2.285 -5.558 1.00 0.00 H new ATOM 0 HA ARG A 6 5.084 -3.488 -3.543 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.072 -1.821 -1.696 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.998 -1.175 -3.036 1.00 0.00 H new ATOM 0 HG2 ARG A 6 4.191 0.270 -3.732 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.020 -0.584 -2.746 1.00 0.00 H new ATOM 0 HD2 ARG A 6 3.601 0.600 -0.837 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.318 0.455 -1.157 1.00 0.00 H new ATOM 0 HE ARG A 6 3.547 2.381 -2.735 1.00 0.00 H new ATOM 0 HH11 ARG A 6 6.606 1.616 -3.171 1.00 0.00 H new ATOM 0 HH12 ARG A 6 7.356 3.079 -2.525 1.00 0.00 H new ATOM 0 HH21 ARG A 6 4.429 4.174 -0.947 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.131 4.518 -1.273 1.00 0.00 H new ATOM 101 N GLY A 7 2.347 -3.653 -4.105 1.00 0.00 N ATOM 102 CA GLY A 7 0.957 -4.079 -3.786 1.00 0.00 C ATOM 103 C GLY A 7 0.023 -3.638 -4.915 1.00 0.00 C ATOM 104 O GLY A 7 -0.688 -4.435 -5.494 1.00 0.00 O ATOM 0 H GLY A 7 2.677 -3.913 -5.034 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.915 -5.161 -3.665 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.637 -3.640 -2.841 1.00 0.00 H new ATOM 108 N ASP A 8 0.022 -2.368 -5.230 1.00 0.00 N ATOM 109 CA ASP A 8 -0.863 -1.859 -6.320 1.00 0.00 C ATOM 110 C ASP A 8 -0.164 -1.979 -7.677 1.00 0.00 C ATOM 111 O ASP A 8 0.943 -2.461 -7.773 1.00 0.00 O ATOM 112 CB ASP A 8 -1.103 -0.386 -5.984 1.00 0.00 C ATOM 113 CG ASP A 8 -2.327 -0.257 -5.077 1.00 0.00 C ATOM 114 OD1 ASP A 8 -2.494 -1.105 -4.216 1.00 0.00 O ATOM 115 OD2 ASP A 8 -3.080 0.684 -5.263 1.00 0.00 O ATOM 0 H ASP A 8 0.599 -1.659 -4.777 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.792 -2.425 -6.386 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.226 0.032 -5.489 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.255 0.186 -6.900 1.00 0.00 H new ATOM 120 N MET A 9 -0.805 -1.533 -8.724 1.00 0.00 N ATOM 121 CA MET A 9 -0.180 -1.605 -10.081 1.00 0.00 C ATOM 122 C MET A 9 0.411 -0.243 -10.474 1.00 0.00 C ATOM 123 O MET A 9 0.170 0.256 -11.556 1.00 0.00 O ATOM 124 CB MET A 9 -1.319 -1.998 -11.029 1.00 0.00 C ATOM 125 CG MET A 9 -2.403 -0.915 -11.026 1.00 0.00 C ATOM 126 SD MET A 9 -3.864 -1.523 -11.906 1.00 0.00 S ATOM 127 CE MET A 9 -3.163 -1.479 -13.574 1.00 0.00 C ATOM 0 H MET A 9 -1.737 -1.120 -8.700 1.00 0.00 H new ATOM 0 HA MET A 9 0.640 -2.322 -10.116 1.00 0.00 H new ATOM 0 HB2 MET A 9 -0.932 -2.133 -12.039 1.00 0.00 H new ATOM 0 HB3 MET A 9 -1.746 -2.952 -10.721 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.666 -0.651 -10.002 1.00 0.00 H new ATOM 0 HG3 MET A 9 -2.029 -0.009 -11.503 1.00 0.00 H new ATOM 0 HE1 MET A 9 -3.968 -1.506 -14.308 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.586 -0.563 -13.702 1.00 0.00 H new ATOM 0 HE3 MET A 9 -2.512 -2.341 -13.718 1.00 0.00 H new ATOM 137 N ARG A 10 1.170 0.365 -9.604 1.00 0.00 N ATOM 138 CA ARG A 10 1.763 1.692 -9.925 1.00 0.00 C ATOM 139 C ARG A 10 3.144 1.529 -10.556 1.00 0.00 C ATOM 140 O ARG A 10 4.141 1.996 -10.037 1.00 0.00 O ATOM 141 CB ARG A 10 1.838 2.433 -8.593 1.00 0.00 C ATOM 142 CG ARG A 10 0.417 2.646 -8.060 1.00 0.00 C ATOM 143 CD ARG A 10 -0.312 3.671 -8.936 1.00 0.00 C ATOM 144 NE ARG A 10 -1.374 4.244 -8.061 1.00 0.00 N ATOM 145 CZ ARG A 10 -2.621 4.234 -8.452 1.00 0.00 C ATOM 146 NH1 ARG A 10 -3.230 3.099 -8.662 1.00 0.00 N ATOM 147 NH2 ARG A 10 -3.260 5.358 -8.632 1.00 0.00 N ATOM 0 H ARG A 10 1.405 -0.002 -8.682 1.00 0.00 H new ATOM 0 HA ARG A 10 1.166 2.243 -10.651 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.427 1.861 -7.876 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.339 3.392 -8.723 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -0.127 1.702 -8.058 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.453 2.995 -7.028 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.370 4.445 -9.287 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.741 3.200 -9.820 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.127 4.644 -7.156 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.733 2.220 -8.521 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -4.203 3.091 -8.967 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.786 6.246 -8.467 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -4.233 5.348 -8.937 1.00 0.00 H new ATOM 161 N ARG A 11 3.200 0.864 -11.673 1.00 0.00 N ATOM 162 CA ARG A 11 4.513 0.659 -12.354 1.00 0.00 C ATOM 163 C ARG A 11 4.958 1.951 -13.047 1.00 0.00 C ATOM 164 O ARG A 11 4.790 2.124 -14.239 1.00 0.00 O ATOM 165 CB ARG A 11 4.273 -0.460 -13.376 1.00 0.00 C ATOM 166 CG ARG A 11 3.141 -0.070 -14.333 1.00 0.00 C ATOM 167 CD ARG A 11 3.553 -0.376 -15.779 1.00 0.00 C ATOM 168 NE ARG A 11 3.729 -1.856 -15.829 1.00 0.00 N ATOM 169 CZ ARG A 11 3.122 -2.560 -16.748 1.00 0.00 C ATOM 170 NH1 ARG A 11 3.319 -2.295 -18.011 1.00 0.00 N ATOM 171 NH2 ARG A 11 2.317 -3.527 -16.402 1.00 0.00 N ATOM 0 H ARG A 11 2.396 0.452 -12.147 1.00 0.00 H new ATOM 0 HA ARG A 11 5.303 0.393 -11.652 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.186 -0.649 -13.940 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.019 -1.386 -12.860 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.234 -0.619 -14.080 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.912 0.990 -14.227 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.790 -0.046 -16.484 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.476 0.140 -16.043 1.00 0.00 H new ATOM 0 HE ARG A 11 4.325 -2.320 -15.144 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.947 -1.538 -18.281 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.845 -2.845 -18.727 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.162 -3.733 -15.415 1.00 0.00 H new ATOM 0 HH22 ARG A 11 1.843 -4.077 -17.118 1.00 0.00 H new ATOM 185 N CYS A 12 5.528 2.860 -12.295 1.00 0.00 N ATOM 186 CA CYS A 12 5.995 4.148 -12.888 1.00 0.00 C ATOM 187 C CYS A 12 7.445 4.019 -13.367 1.00 0.00 C ATOM 188 O CYS A 12 8.258 4.892 -13.140 1.00 0.00 O ATOM 189 CB CYS A 12 5.897 5.166 -11.749 1.00 0.00 C ATOM 190 SG CYS A 12 4.318 6.045 -11.855 1.00 0.00 S ATOM 0 H CYS A 12 5.690 2.763 -11.293 1.00 0.00 H new ATOM 0 HA CYS A 12 5.401 4.442 -13.753 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.979 4.660 -10.787 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.724 5.874 -11.808 1.00 0.00 H new ATOM 0 HG CYS A 12 4.236 6.907 -10.886 1.00 0.00 H new