USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=1 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 HD1:sc= -2.48 X(o=-2.5,f=-2.7!) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 28:sc= 0.562 USER MOD ----------------------------------------------------------------- ATOM 17 N HIS A 3 7.076 15.704 0.005 1.00 0.00 N ATOM 18 CA HIS A 3 7.458 14.330 -0.452 1.00 0.00 C ATOM 19 C HIS A 3 6.204 13.507 -0.779 1.00 0.00 C ATOM 20 O HIS A 3 5.096 13.896 -0.465 1.00 0.00 O ATOM 21 CB HIS A 3 8.212 13.713 0.727 1.00 0.00 C ATOM 22 CG HIS A 3 7.332 13.715 1.947 1.00 0.00 C ATOM 23 ND1 HIS A 3 6.507 12.648 2.266 1.00 0.00 N ATOM 24 CD2 HIS A 3 7.133 14.650 2.932 1.00 0.00 C ATOM 25 CE1 HIS A 3 5.856 12.966 3.399 1.00 0.00 C ATOM 26 NE2 HIS A 3 6.200 14.176 3.848 1.00 0.00 N ATOM 0 HA HIS A 3 8.065 14.353 -1.357 1.00 0.00 H new ATOM 0 HB2 HIS A 3 8.513 12.694 0.485 1.00 0.00 H new ATOM 0 HB3 HIS A 3 9.124 14.277 0.923 1.00 0.00 H new ATOM 0 HD2 HIS A 3 7.626 15.609 2.987 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.141 12.320 3.887 1.00 0.00 H new ATOM 0 HE2 HIS A 3 5.853 14.650 4.682 1.00 0.00 H new ATOM 34 N TRP A 4 6.375 12.382 -1.423 1.00 0.00 N ATOM 35 CA TRP A 4 5.199 11.531 -1.796 1.00 0.00 C ATOM 36 C TRP A 4 5.205 10.203 -1.023 1.00 0.00 C ATOM 37 O TRP A 4 5.697 9.201 -1.507 1.00 0.00 O ATOM 38 CB TRP A 4 5.377 11.291 -3.300 1.00 0.00 C ATOM 39 CG TRP A 4 4.157 10.630 -3.843 1.00 0.00 C ATOM 40 CD1 TRP A 4 4.146 9.512 -4.601 1.00 0.00 C ATOM 41 CD2 TRP A 4 2.770 11.021 -3.669 1.00 0.00 C ATOM 42 NE1 TRP A 4 2.838 9.190 -4.899 1.00 0.00 N ATOM 43 CE2 TRP A 4 1.954 10.091 -4.345 1.00 0.00 C ATOM 44 CE3 TRP A 4 2.145 12.083 -2.991 1.00 0.00 C ATOM 45 CZ2 TRP A 4 0.569 10.206 -4.351 1.00 0.00 C ATOM 46 CZ3 TRP A 4 0.750 12.198 -2.995 1.00 0.00 C ATOM 47 CH2 TRP A 4 -0.036 11.261 -3.672 1.00 0.00 C ATOM 0 H TRP A 4 7.281 12.012 -1.709 1.00 0.00 H new ATOM 0 HA TRP A 4 4.248 12.007 -1.555 1.00 0.00 H new ATOM 0 HB2 TRP A 4 5.550 12.237 -3.813 1.00 0.00 H new ATOM 0 HB3 TRP A 4 6.252 10.667 -3.479 1.00 0.00 H new ATOM 0 HD1 TRP A 4 5.018 8.961 -4.921 1.00 0.00 H new ATOM 0 HE1 TRP A 4 2.560 8.385 -5.460 1.00 0.00 H new ATOM 0 HE3 TRP A 4 2.744 12.812 -2.465 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.034 9.482 -4.879 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 0.278 13.016 -2.472 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -1.112 11.355 -3.669 1.00 0.00 H new ATOM 58 N LEU A 5 4.652 10.179 0.170 1.00 0.00 N ATOM 59 CA LEU A 5 4.627 8.907 0.957 1.00 0.00 C ATOM 60 C LEU A 5 3.187 8.407 1.179 1.00 0.00 C ATOM 61 O LEU A 5 2.431 8.974 1.944 1.00 0.00 O ATOM 62 CB LEU A 5 5.282 9.252 2.296 1.00 0.00 C ATOM 63 CG LEU A 5 6.805 9.232 2.145 1.00 0.00 C ATOM 64 CD1 LEU A 5 7.448 9.754 3.431 1.00 0.00 C ATOM 65 CD2 LEU A 5 7.275 7.797 1.893 1.00 0.00 C ATOM 0 H LEU A 5 4.220 10.982 0.628 1.00 0.00 H new ATOM 0 HA LEU A 5 5.149 8.107 0.432 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.953 10.236 2.630 1.00 0.00 H new ATOM 0 HB3 LEU A 5 4.973 8.537 3.058 1.00 0.00 H new ATOM 0 HG LEU A 5 7.095 9.864 1.305 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.533 9.741 3.327 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.114 10.775 3.617 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.156 9.119 4.267 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.360 7.783 1.785 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.985 7.166 2.734 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.815 7.418 0.980 1.00 0.00 H new ATOM 77 N ARG A 6 2.823 7.326 0.535 1.00 0.00 N ATOM 78 CA ARG A 6 1.454 6.736 0.715 1.00 0.00 C ATOM 79 C ARG A 6 0.330 7.769 0.535 1.00 0.00 C ATOM 80 O ARG A 6 -0.766 7.578 1.027 1.00 0.00 O ATOM 81 CB ARG A 6 1.449 6.202 2.149 1.00 0.00 C ATOM 82 CG ARG A 6 0.825 4.805 2.177 1.00 0.00 C ATOM 83 CD ARG A 6 -0.701 4.920 2.180 1.00 0.00 C ATOM 84 NE ARG A 6 -1.104 4.693 0.764 1.00 0.00 N ATOM 85 CZ ARG A 6 -1.360 3.484 0.344 1.00 0.00 C ATOM 86 NH1 ARG A 6 -2.344 2.805 0.867 1.00 0.00 N ATOM 87 NH2 ARG A 6 -0.630 2.954 -0.599 1.00 0.00 N ATOM 0 H ARG A 6 3.422 6.819 -0.117 1.00 0.00 H new ATOM 0 HA ARG A 6 1.264 5.969 -0.035 1.00 0.00 H new ATOM 0 HB2 ARG A 6 2.467 6.164 2.537 1.00 0.00 H new ATOM 0 HB3 ARG A 6 0.887 6.875 2.796 1.00 0.00 H new ATOM 0 HG2 ARG A 6 1.154 4.232 1.310 1.00 0.00 H new ATOM 0 HG3 ARG A 6 1.160 4.264 3.062 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -1.152 4.181 2.843 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -1.023 5.901 2.530 1.00 0.00 H new ATOM 0 HE ARG A 6 -1.180 5.482 0.123 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.914 3.219 1.605 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.543 1.860 0.538 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.140 3.484 -1.007 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.829 2.009 -0.928 1.00 0.00 H new ATOM 101 N GLY A 7 0.568 8.843 -0.166 1.00 0.00 N ATOM 102 CA GLY A 7 -0.519 9.850 -0.360 1.00 0.00 C ATOM 103 C GLY A 7 -0.860 10.525 0.968 1.00 0.00 C ATOM 104 O GLY A 7 -2.014 10.751 1.277 1.00 0.00 O ATOM 0 H GLY A 7 1.458 9.068 -0.610 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.204 10.599 -1.086 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.406 9.364 -0.767 1.00 0.00 H new ATOM 108 N ASP A 8 0.131 10.849 1.755 1.00 0.00 N ATOM 109 CA ASP A 8 -0.138 11.517 3.066 1.00 0.00 C ATOM 110 C ASP A 8 -0.137 13.040 2.899 1.00 0.00 C ATOM 111 O ASP A 8 -0.464 13.558 1.848 1.00 0.00 O ATOM 112 CB ASP A 8 0.989 11.046 3.995 1.00 0.00 C ATOM 113 CG ASP A 8 2.352 11.447 3.428 1.00 0.00 C ATOM 114 OD1 ASP A 8 2.394 11.933 2.309 1.00 0.00 O ATOM 115 OD2 ASP A 8 3.333 11.255 4.124 1.00 0.00 O ATOM 0 H ASP A 8 1.116 10.681 1.549 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.116 11.260 3.472 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.858 11.482 4.986 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.942 9.964 4.114 1.00 0.00 H new ATOM 120 N MET A 9 0.208 13.752 3.933 1.00 0.00 N ATOM 121 CA MET A 9 0.214 15.249 3.858 1.00 0.00 C ATOM 122 C MET A 9 1.490 15.746 3.168 1.00 0.00 C ATOM 123 O MET A 9 2.453 16.114 3.811 1.00 0.00 O ATOM 124 CB MET A 9 0.181 15.712 5.316 1.00 0.00 C ATOM 125 CG MET A 9 -1.158 15.324 5.946 1.00 0.00 C ATOM 126 SD MET A 9 -2.389 16.603 5.591 1.00 0.00 S ATOM 127 CE MET A 9 -2.344 17.413 7.208 1.00 0.00 C ATOM 0 H MET A 9 0.488 13.365 4.834 1.00 0.00 H new ATOM 0 HA MET A 9 -0.626 15.637 3.282 1.00 0.00 H new ATOM 0 HB2 MET A 9 1.001 15.257 5.871 1.00 0.00 H new ATOM 0 HB3 MET A 9 0.320 16.792 5.369 1.00 0.00 H new ATOM 0 HG2 MET A 9 -1.492 14.364 5.552 1.00 0.00 H new ATOM 0 HG3 MET A 9 -1.043 15.204 7.023 1.00 0.00 H new ATOM 0 HE1 MET A 9 -3.042 18.250 7.215 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.626 16.698 7.981 1.00 0.00 H new ATOM 0 HE3 MET A 9 -1.336 17.780 7.403 1.00 0.00 H new ATOM 137 N ARG A 10 1.500 15.750 1.862 1.00 0.00 N ATOM 138 CA ARG A 10 2.715 16.209 1.117 1.00 0.00 C ATOM 139 C ARG A 10 2.721 17.728 0.898 1.00 0.00 C ATOM 140 O ARG A 10 3.095 18.204 -0.157 1.00 0.00 O ATOM 141 CB ARG A 10 2.655 15.478 -0.225 1.00 0.00 C ATOM 142 CG ARG A 10 1.350 15.830 -0.951 1.00 0.00 C ATOM 143 CD ARG A 10 1.595 15.853 -2.462 1.00 0.00 C ATOM 144 NE ARG A 10 0.541 16.751 -3.008 1.00 0.00 N ATOM 145 CZ ARG A 10 0.780 17.452 -4.081 1.00 0.00 C ATOM 146 NH1 ARG A 10 1.827 18.229 -4.130 1.00 0.00 N ATOM 147 NH2 ARG A 10 -0.026 17.376 -5.105 1.00 0.00 N ATOM 0 H ARG A 10 0.719 15.455 1.275 1.00 0.00 H new ATOM 0 HA ARG A 10 3.623 15.989 1.678 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.511 15.757 -0.840 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.714 14.401 -0.066 1.00 0.00 H new ATOM 0 HG2 ARG A 10 0.578 15.100 -0.708 1.00 0.00 H new ATOM 0 HG3 ARG A 10 0.986 16.801 -0.616 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.592 16.227 -2.695 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.522 14.853 -2.889 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.365 16.818 -2.544 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.457 18.287 -3.330 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.016 18.778 -4.969 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -0.844 16.768 -5.066 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.162 17.925 -5.944 1.00 0.00 H new ATOM 161 N ARG A 11 2.329 18.488 1.877 1.00 0.00 N ATOM 162 CA ARG A 11 2.332 19.977 1.713 1.00 0.00 C ATOM 163 C ARG A 11 3.694 20.561 2.117 1.00 0.00 C ATOM 164 O ARG A 11 4.290 20.146 3.091 1.00 0.00 O ATOM 165 CB ARG A 11 1.226 20.487 2.639 1.00 0.00 C ATOM 166 CG ARG A 11 -0.069 20.653 1.840 1.00 0.00 C ATOM 167 CD ARG A 11 -0.711 19.282 1.610 1.00 0.00 C ATOM 168 NE ARG A 11 -1.343 19.372 0.264 1.00 0.00 N ATOM 169 CZ ARG A 11 -2.615 19.639 0.158 1.00 0.00 C ATOM 170 NH1 ARG A 11 -3.147 20.578 0.892 1.00 0.00 N ATOM 171 NH2 ARG A 11 -3.356 18.967 -0.681 1.00 0.00 N ATOM 0 H ARG A 11 2.006 18.151 2.784 1.00 0.00 H new ATOM 0 HA ARG A 11 2.161 20.274 0.678 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.072 19.787 3.460 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.518 21.439 3.082 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.759 21.303 2.378 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.141 21.132 0.884 1.00 0.00 H new ATOM 0 HD2 ARG A 11 0.034 18.487 1.644 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.451 19.059 2.379 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.781 19.225 -0.574 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.568 21.102 1.548 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -4.142 20.788 0.810 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -2.940 18.233 -1.254 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.351 19.176 -0.764 1.00 0.00 H new ATOM 185 N CYS A 12 4.188 21.527 1.382 1.00 0.00 N ATOM 186 CA CYS A 12 5.509 22.137 1.731 1.00 0.00 C ATOM 187 C CYS A 12 5.467 23.652 1.508 1.00 0.00 C ATOM 188 O CYS A 12 4.971 24.120 0.502 1.00 0.00 O ATOM 189 CB CYS A 12 6.522 21.485 0.782 1.00 0.00 C ATOM 190 SG CYS A 12 6.063 21.830 -0.937 1.00 0.00 S ATOM 0 H CYS A 12 3.735 21.919 0.557 1.00 0.00 H new ATOM 0 HA CYS A 12 5.771 21.973 2.776 1.00 0.00 H new ATOM 0 HB2 CYS A 12 7.522 21.867 0.985 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.552 20.409 0.951 1.00 0.00 H new ATOM 0 HG CYS A 12 5.409 22.952 -0.995 1.00 0.00 H new