USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0.00501 USER MOD Single : A 16 SER OG : rot -170:sc= -0.206 USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 3 1.345 2.384 -4.505 1.00 34.12 N ATOM 37 CA LYS A 3 0.179 2.527 -5.370 1.00 24.25 C ATOM 38 C LYS A 3 -1.093 2.696 -4.545 1.00 23.20 C ATOM 39 O LYS A 3 -2.053 3.326 -4.989 1.00 64.23 O ATOM 40 CB LYS A 3 0.047 1.309 -6.287 1.00 42.21 C ATOM 41 CG LYS A 3 1.248 1.096 -7.192 1.00 43.31 C ATOM 42 CD LYS A 3 1.370 -0.355 -7.625 1.00 74.05 C ATOM 43 CE LYS A 3 1.882 -0.469 -9.053 1.00 21.50 C ATOM 44 NZ LYS A 3 2.507 -1.796 -9.313 1.00 54.04 N ATOM 0 HA LYS A 3 0.317 3.420 -5.980 1.00 24.25 H new ATOM 0 HB2 LYS A 3 -0.099 0.419 -5.676 1.00 42.21 H new ATOM 0 HB3 LYS A 3 -0.845 1.423 -6.902 1.00 42.21 H new ATOM 0 HG2 LYS A 3 1.159 1.733 -8.072 1.00 43.31 H new ATOM 0 HG3 LYS A 3 2.156 1.398 -6.670 1.00 43.31 H new ATOM 0 HD2 LYS A 3 2.047 -0.881 -6.952 1.00 74.05 H new ATOM 0 HD3 LYS A 3 0.398 -0.843 -7.546 1.00 74.05 H new ATOM 0 HE2 LYS A 3 1.057 -0.313 -9.748 1.00 21.50 H new ATOM 0 HE3 LYS A 3 2.611 0.319 -9.242 1.00 21.50 H new ATOM 0 HZ1 LYS A 3 2.843 -1.835 -10.296 1.00 54.04 H new ATOM 0 HZ2 LYS A 3 3.310 -1.934 -8.667 1.00 54.04 H new ATOM 0 HZ3 LYS A 3 1.805 -2.547 -9.158 1.00 54.04 H new ATOM 58 N ASP A 4 -1.092 2.131 -3.343 1.00 33.33 N ATOM 59 CA ASP A 4 -2.246 2.221 -2.455 1.00 3.21 C ATOM 60 C ASP A 4 -2.396 3.635 -1.901 1.00 62.24 C ATOM 61 O ASP A 4 -3.507 4.094 -1.636 1.00 54.32 O ATOM 62 CB ASP A 4 -2.111 1.222 -1.305 1.00 62.42 C ATOM 63 CG ASP A 4 -3.257 0.230 -1.262 1.00 51.43 C ATOM 64 OD1 ASP A 4 -4.403 0.637 -1.544 1.00 54.14 O ATOM 65 OD2 ASP A 4 -3.008 -0.952 -0.946 1.00 11.01 O ATOM 0 H ASP A 4 -0.306 1.606 -2.961 1.00 33.33 H new ATOM 0 HA ASP A 4 -3.138 1.979 -3.033 1.00 3.21 H new ATOM 0 HB2 ASP A 4 -1.170 0.681 -1.406 1.00 62.42 H new ATOM 0 HB3 ASP A 4 -2.068 1.764 -0.360 1.00 62.42 H new ATOM 70 N LEU A 5 -1.271 4.319 -1.728 1.00 44.34 N ATOM 71 CA LEU A 5 -1.276 5.681 -1.205 1.00 53.11 C ATOM 72 C LEU A 5 -1.746 6.670 -2.267 1.00 0.52 C ATOM 73 O LEU A 5 -2.299 7.723 -1.947 1.00 60.13 O ATOM 74 CB LEU A 5 0.121 6.066 -0.715 1.00 52.13 C ATOM 75 CG LEU A 5 0.174 7.004 0.491 1.00 23.23 C ATOM 76 CD1 LEU A 5 -0.213 6.262 1.761 1.00 11.12 C ATOM 77 CD2 LEU A 5 1.561 7.615 0.630 1.00 13.35 C ATOM 0 H LEU A 5 -0.343 3.953 -1.942 1.00 44.34 H new ATOM 0 HA LEU A 5 -1.971 5.719 -0.366 1.00 53.11 H new ATOM 0 HB2 LEU A 5 0.661 5.153 -0.464 1.00 52.13 H new ATOM 0 HB3 LEU A 5 0.657 6.536 -1.540 1.00 52.13 H new ATOM 0 HG LEU A 5 -0.542 7.810 0.333 1.00 23.23 H new ATOM 0 HD11 LEU A 5 -0.170 6.945 2.609 1.00 11.12 H new ATOM 0 HD12 LEU A 5 -1.226 5.872 1.660 1.00 11.12 H new ATOM 0 HD13 LEU A 5 0.479 5.436 1.925 1.00 11.12 H new ATOM 0 HD21 LEU A 5 1.581 8.280 1.493 1.00 13.35 H new ATOM 0 HD22 LEU A 5 2.296 6.822 0.766 1.00 13.35 H new ATOM 0 HD23 LEU A 5 1.801 8.182 -0.270 1.00 13.35 H new ATOM 89 N ARG A 6 -1.524 6.324 -3.531 1.00 3.25 N ATOM 90 CA ARG A 6 -1.925 7.181 -4.639 1.00 51.44 C ATOM 91 C ARG A 6 -3.419 7.485 -4.579 1.00 12.14 C ATOM 92 O ARG A 6 -3.862 8.559 -4.988 1.00 75.43 O ATOM 93 CB ARG A 6 -1.583 6.518 -5.975 1.00 23.14 C ATOM 94 CG ARG A 6 -0.104 6.577 -6.322 1.00 72.44 C ATOM 95 CD ARG A 6 0.126 7.260 -7.661 1.00 64.13 C ATOM 96 NE ARG A 6 1.384 8.002 -7.688 1.00 12.25 N ATOM 97 CZ ARG A 6 1.807 8.694 -8.740 1.00 22.42 C ATOM 98 NH1 ARG A 6 1.077 8.738 -9.846 1.00 22.53 N ATOM 99 NH2 ARG A 6 2.963 9.343 -8.687 1.00 11.41 N ATOM 0 H ARG A 6 -1.068 5.456 -3.813 1.00 3.25 H new ATOM 0 HA ARG A 6 -1.377 8.119 -4.555 1.00 51.44 H new ATOM 0 HB2 ARG A 6 -1.899 5.475 -5.945 1.00 23.14 H new ATOM 0 HB3 ARG A 6 -2.153 7.002 -6.768 1.00 23.14 H new ATOM 0 HG2 ARG A 6 0.433 7.115 -5.541 1.00 72.44 H new ATOM 0 HG3 ARG A 6 0.305 5.567 -6.352 1.00 72.44 H new ATOM 0 HD2 ARG A 6 0.129 6.512 -8.454 1.00 64.13 H new ATOM 0 HD3 ARG A 6 -0.700 7.940 -7.868 1.00 64.13 H new ATOM 0 HE ARG A 6 1.970 7.988 -6.853 1.00 12.25 H new ATOM 0 HH11 ARG A 6 0.188 8.240 -9.891 1.00 22.53 H new ATOM 0 HH12 ARG A 6 1.404 9.270 -10.652 1.00 22.53 H new ATOM 0 HH21 ARG A 6 3.528 9.311 -7.838 1.00 11.41 H new ATOM 0 HH22 ARG A 6 3.287 9.874 -9.495 1.00 11.41 H new ATOM 113 N HIS A 7 -4.191 6.533 -4.065 1.00 72.51 N ATOM 114 CA HIS A 7 -5.636 6.698 -3.951 1.00 2.15 C ATOM 115 C HIS A 7 -5.986 7.627 -2.792 1.00 40.21 C ATOM 116 O HIS A 7 -7.088 8.172 -2.732 1.00 43.11 O ATOM 117 CB HIS A 7 -6.312 5.341 -3.753 1.00 41.05 C ATOM 118 CG HIS A 7 -7.642 5.230 -4.433 1.00 40.11 C ATOM 119 ND1 HIS A 7 -7.802 5.346 -5.798 1.00 2.52 N ATOM 120 CD2 HIS A 7 -8.879 5.010 -3.928 1.00 45.44 C ATOM 121 CE1 HIS A 7 -9.079 5.205 -6.103 1.00 33.11 C ATOM 122 NE2 HIS A 7 -9.754 4.999 -4.986 1.00 51.32 N ATOM 0 H HIS A 7 -3.840 5.639 -3.721 1.00 72.51 H new ATOM 0 HA HIS A 7 -6.000 7.145 -4.876 1.00 2.15 H new ATOM 0 HB2 HIS A 7 -5.654 4.558 -4.130 1.00 41.05 H new ATOM 0 HB3 HIS A 7 -6.443 5.161 -2.686 1.00 41.05 H new ATOM 0 HD2 HIS A 7 -9.130 4.869 -2.887 1.00 45.44 H new ATOM 0 HE1 HIS A 7 -9.500 5.250 -7.096 1.00 33.11 H new ATOM 0 HE2 HIS A 7 -10.762 4.855 -4.920 1.00 51.32 H new ATOM 130 N ALA A 8 -5.041 7.802 -1.874 1.00 13.21 N ATOM 131 CA ALA A 8 -5.250 8.666 -0.718 1.00 63.13 C ATOM 132 C ALA A 8 -5.159 10.137 -1.109 1.00 51.11 C ATOM 133 O ALA A 8 -5.699 11.006 -0.424 1.00 2.10 O ATOM 134 CB ALA A 8 -4.237 8.344 0.371 1.00 73.32 C ATOM 0 H ALA A 8 -4.124 7.357 -1.908 1.00 13.21 H new ATOM 0 HA ALA A 8 -6.253 8.481 -0.333 1.00 63.13 H new ATOM 0 HB1 ALA A 8 -4.404 8.996 1.228 1.00 73.32 H new ATOM 0 HB2 ALA A 8 -4.351 7.304 0.678 1.00 73.32 H new ATOM 0 HB3 ALA A 8 -3.229 8.500 -0.012 1.00 73.32 H new ATOM 140 N PHE A 9 -4.473 10.410 -2.214 1.00 21.21 N ATOM 141 CA PHE A 9 -4.310 11.777 -2.695 1.00 31.11 C ATOM 142 C PHE A 9 -5.651 12.366 -3.123 1.00 60.14 C ATOM 143 O PHE A 9 -5.843 13.582 -3.100 1.00 63.33 O ATOM 144 CB PHE A 9 -3.326 11.814 -3.866 1.00 52.30 C ATOM 145 CG PHE A 9 -2.276 12.879 -3.733 1.00 4.45 C ATOM 146 CD1 PHE A 9 -1.399 12.876 -2.660 1.00 23.41 C ATOM 147 CD2 PHE A 9 -2.165 13.885 -4.680 1.00 35.24 C ATOM 148 CE1 PHE A 9 -0.430 13.854 -2.534 1.00 55.02 C ATOM 149 CE2 PHE A 9 -1.199 14.866 -4.559 1.00 71.44 C ATOM 150 CZ PHE A 9 -0.331 14.851 -3.485 1.00 34.11 C ATOM 0 H PHE A 9 -4.021 9.703 -2.793 1.00 21.21 H new ATOM 0 HA PHE A 9 -3.913 12.379 -1.877 1.00 31.11 H new ATOM 0 HB2 PHE A 9 -2.838 10.843 -3.951 1.00 52.30 H new ATOM 0 HB3 PHE A 9 -3.880 11.975 -4.791 1.00 52.30 H new ATOM 0 HD1 PHE A 9 -1.473 12.100 -1.913 1.00 23.41 H new ATOM 0 HD2 PHE A 9 -2.841 13.902 -5.522 1.00 35.24 H new ATOM 0 HE1 PHE A 9 0.248 13.839 -1.694 1.00 55.02 H new ATOM 0 HE2 PHE A 9 -1.123 15.644 -5.304 1.00 71.44 H new ATOM 0 HZ PHE A 9 0.424 15.617 -3.389 1.00 34.11 H new ATOM 160 N ARG A 10 -6.575 11.495 -3.515 1.00 31.32 N ATOM 161 CA ARG A 10 -7.897 11.928 -3.950 1.00 74.45 C ATOM 162 C ARG A 10 -8.745 12.369 -2.760 1.00 64.55 C ATOM 163 O ARG A 10 -9.644 13.190 -2.933 1.00 22.10 O ATOM 164 CB ARG A 10 -8.604 10.799 -4.703 1.00 55.13 C ATOM 165 CG ARG A 10 -8.936 11.144 -6.146 1.00 35.11 C ATOM 166 CD ARG A 10 -10.032 10.244 -6.696 1.00 20.12 C ATOM 167 NE ARG A 10 -10.763 10.878 -7.790 1.00 31.42 N ATOM 168 CZ ARG A 10 -11.867 10.370 -8.327 1.00 13.53 C ATOM 169 NH1 ARG A 10 -12.365 9.229 -7.873 1.00 32.34 N ATOM 170 NH2 ARG A 10 -12.476 11.006 -9.320 1.00 0.13 N ATOM 0 H ARG A 10 -6.432 10.485 -3.540 1.00 31.32 H new ATOM 0 HA ARG A 10 -7.771 12.779 -4.619 1.00 74.45 H new ATOM 0 HB2 ARG A 10 -7.972 9.911 -4.687 1.00 55.13 H new ATOM 0 HB3 ARG A 10 -9.525 10.544 -4.178 1.00 55.13 H new ATOM 0 HG2 ARG A 10 -9.253 12.185 -6.209 1.00 35.11 H new ATOM 0 HG3 ARG A 10 -8.041 11.046 -6.760 1.00 35.11 H new ATOM 0 HD2 ARG A 10 -9.592 9.310 -7.047 1.00 20.12 H new ATOM 0 HD3 ARG A 10 -10.727 9.988 -5.896 1.00 20.12 H new ATOM 0 HE ARG A 10 -10.407 11.758 -8.162 1.00 31.42 H new ATOM 0 HH11 ARG A 10 -11.901 8.738 -7.109 1.00 32.34 H new ATOM 0 HH12 ARG A 10 -13.213 8.842 -8.287 1.00 32.34 H new ATOM 0 HH21 ARG A 10 -12.096 11.885 -9.671 1.00 0.13 H new ATOM 0 HH22 ARG A 10 -13.324 10.616 -9.732 1.00 0.13 H new ATOM 198 N MET A 12 -7.802 14.105 -0.307 1.00 53.42 N ATOM 199 CA MET A 12 -7.456 15.502 -0.072 1.00 12.44 C ATOM 200 C MET A 12 -8.116 16.408 -1.107 1.00 22.11 C ATOM 201 O MET A 12 -8.355 17.588 -0.851 1.00 44.34 O ATOM 202 CB MET A 12 -5.938 15.687 -0.109 1.00 10.13 C ATOM 203 CG MET A 12 -5.413 16.618 0.972 1.00 4.00 C ATOM 204 SD MET A 12 -4.053 15.896 1.910 1.00 23.41 S ATOM 205 CE MET A 12 -3.984 17.005 3.315 1.00 63.41 C ATOM 0 HA MET A 12 -7.825 15.780 0.915 1.00 12.44 H new ATOM 0 HB2 MET A 12 -5.459 14.714 -0.003 1.00 10.13 H new ATOM 0 HB3 MET A 12 -5.652 16.079 -1.085 1.00 10.13 H new ATOM 0 HG2 MET A 12 -5.079 17.549 0.514 1.00 4.00 H new ATOM 0 HG3 MET A 12 -6.225 16.872 1.654 1.00 4.00 H new ATOM 0 HE1 MET A 12 -3.188 16.689 3.989 1.00 63.41 H new ATOM 0 HE2 MET A 12 -3.784 18.019 2.969 1.00 63.41 H new ATOM 0 HE3 MET A 12 -4.937 16.983 3.843 1.00 63.41 H new ATOM 215 N PHE A 13 -8.408 15.848 -2.276 1.00 64.22 N ATOM 216 CA PHE A 13 -9.038 16.606 -3.351 1.00 35.54 C ATOM 217 C PHE A 13 -10.515 16.849 -3.050 1.00 45.22 C ATOM 218 O PHE A 13 -11.119 16.189 -2.205 1.00 75.45 O ATOM 219 CB PHE A 13 -8.893 15.863 -4.681 1.00 2.15 C ATOM 220 CG PHE A 13 -7.775 16.384 -5.538 1.00 73.34 C ATOM 221 CD1 PHE A 13 -6.469 16.380 -5.075 1.00 54.42 C ATOM 222 CD2 PHE A 13 -8.030 16.876 -6.808 1.00 75.02 C ATOM 223 CE1 PHE A 13 -5.439 16.860 -5.862 1.00 74.44 C ATOM 224 CE2 PHE A 13 -7.004 17.356 -7.600 1.00 54.21 C ATOM 225 CZ PHE A 13 -5.707 17.347 -7.127 1.00 30.12 C ATOM 0 H PHE A 13 -8.219 14.872 -2.503 1.00 64.22 H new ATOM 0 HA PHE A 13 -8.536 17.570 -3.425 1.00 35.54 H new ATOM 0 HB2 PHE A 13 -8.724 14.805 -4.481 1.00 2.15 H new ATOM 0 HB3 PHE A 13 -9.829 15.937 -5.234 1.00 2.15 H new ATOM 0 HD1 PHE A 13 -6.253 15.998 -4.088 1.00 54.42 H new ATOM 0 HD2 PHE A 13 -9.043 16.885 -7.184 1.00 75.02 H new ATOM 0 HE1 PHE A 13 -4.426 16.854 -5.488 1.00 74.44 H new ATOM 0 HE2 PHE A 13 -7.217 17.738 -8.588 1.00 54.21 H new ATOM 0 HZ PHE A 13 -4.903 17.720 -7.745 1.00 30.12 H new ATOM 235 N PRO A 14 -11.109 17.821 -3.758 1.00 11.34 N ATOM 236 CA PRO A 14 -12.521 18.176 -3.585 1.00 31.40 C ATOM 237 C PRO A 14 -13.457 17.157 -4.227 1.00 21.14 C ATOM 238 O PRO A 14 -14.651 17.124 -3.930 1.00 53.35 O ATOM 239 CB PRO A 14 -12.637 19.528 -4.293 1.00 24.12 C ATOM 240 CG PRO A 14 -11.538 19.524 -5.299 1.00 71.21 C ATOM 241 CD PRO A 14 -10.449 18.649 -4.781 1.00 1.21 C ATOM 0 HA PRO A 14 -12.808 18.204 -2.534 1.00 31.40 H new ATOM 0 HB2 PRO A 14 -13.610 19.643 -4.770 1.00 24.12 H new ATOM 0 HB3 PRO A 14 -12.527 20.354 -3.590 1.00 24.12 H new ATOM 0 HG2 PRO A 14 -11.900 19.155 -6.259 1.00 71.21 H new ATOM 0 HG3 PRO A 14 -11.168 20.536 -5.465 1.00 71.21 H new ATOM 0 HD2 PRO A 14 -10.019 18.036 -5.573 1.00 1.21 H new ATOM 0 HD3 PRO A 14 -9.635 19.236 -4.355 1.00 1.21 H new ATOM 249 N SER A 15 -12.906 16.326 -5.106 1.00 55.22 N ATOM 250 CA SER A 15 -13.693 15.308 -5.792 1.00 54.13 C ATOM 251 C SER A 15 -14.122 14.209 -4.825 1.00 25.13 C ATOM 252 O SER A 15 -15.137 13.545 -5.032 1.00 53.30 O ATOM 253 CB SER A 15 -12.890 14.704 -6.946 1.00 31.35 C ATOM 254 OG SER A 15 -11.593 14.324 -6.519 1.00 70.24 O ATOM 0 H SER A 15 -11.918 16.338 -5.360 1.00 55.22 H new ATOM 0 HA SER A 15 -14.588 15.785 -6.192 1.00 54.13 H new ATOM 0 HB2 SER A 15 -13.415 13.835 -7.343 1.00 31.35 H new ATOM 0 HB3 SER A 15 -12.812 15.428 -7.757 1.00 31.35 H new ATOM 0 HG SER A 15 -11.100 13.939 -7.273 1.00 70.24 H new ATOM 260 N SER A 16 -13.339 14.023 -3.767 1.00 23.42 N ATOM 261 CA SER A 16 -13.633 13.002 -2.768 1.00 73.32 C ATOM 262 C SER A 16 -14.806 13.425 -1.888 1.00 62.24 C ATOM 263 O SER A 16 -15.557 12.586 -1.393 1.00 32.04 O ATOM 264 CB SER A 16 -12.401 12.735 -1.902 1.00 0.14 C ATOM 265 OG SER A 16 -11.691 11.598 -2.360 1.00 74.54 O ATOM 0 H SER A 16 -12.496 14.566 -3.579 1.00 23.42 H new ATOM 0 HA SER A 16 -13.905 12.085 -3.291 1.00 73.32 H new ATOM 0 HB2 SER A 16 -11.746 13.606 -1.917 1.00 0.14 H new ATOM 0 HB3 SER A 16 -12.707 12.584 -0.867 1.00 0.14 H new ATOM 0 HG SER A 16 -11.004 11.355 -1.704 1.00 74.54 H new