USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 112 hydrogens (2 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 1 SER N :NH3+ 130:sc= 0.0124 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= -0.0346 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=-0.0053) USER MOD Single : A 9 GLN : amide:sc= -0.171 K(o=-0.17,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -3.005 -5.472 -8.078 1.00 0.00 N ATOM 2 CA SER A 1 -2.457 -5.153 -6.730 1.00 0.00 C ATOM 3 C SER A 1 -3.589 -4.692 -5.818 1.00 0.00 C ATOM 4 O SER A 1 -4.472 -3.945 -6.238 1.00 0.00 O ATOM 5 CB SER A 1 -1.408 -4.048 -6.858 1.00 0.00 C ATOM 6 OG SER A 1 -2.061 -2.787 -6.927 1.00 0.00 O ATOM 0 H1 SER A 1 -2.439 -4.991 -8.806 1.00 0.00 H new ATOM 0 H2 SER A 1 -2.967 -6.500 -8.234 1.00 0.00 H new ATOM 0 H3 SER A 1 -3.992 -5.149 -8.137 1.00 0.00 H new ATOM 0 HA SER A 1 -1.992 -6.041 -6.302 1.00 0.00 H new ATOM 0 HB2 SER A 1 -0.730 -4.073 -6.005 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.803 -4.207 -7.751 1.00 0.00 H new ATOM 0 HG SER A 1 -1.391 -2.076 -7.007 1.00 0.00 H new ATOM 14 N ARG A 2 -3.555 -5.142 -4.567 1.00 0.00 N ATOM 15 CA ARG A 2 -4.583 -4.769 -3.599 1.00 0.00 C ATOM 16 C ARG A 2 -5.968 -5.000 -4.187 1.00 0.00 C ATOM 17 O ARG A 2 -6.977 -4.571 -3.627 1.00 0.00 O ATOM 18 CB ARG A 2 -4.426 -3.294 -3.196 1.00 0.00 C ATOM 19 CG ARG A 2 -3.012 -2.814 -3.536 1.00 0.00 C ATOM 20 CD ARG A 2 -2.663 -1.595 -2.680 1.00 0.00 C ATOM 21 NE ARG A 2 -1.308 -1.142 -2.974 1.00 0.00 N ATOM 22 CZ ARG A 2 -1.032 -0.475 -4.089 1.00 0.00 C ATOM 23 NH1 ARG A 2 -1.983 -0.214 -4.945 1.00 0.00 N ATOM 24 NH2 ARG A 2 0.188 -0.081 -4.330 1.00 0.00 N ATOM 0 H ARG A 2 -2.832 -5.761 -4.201 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.466 -5.392 -2.712 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.163 -2.684 -3.718 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.614 -3.177 -2.129 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.293 -3.614 -3.358 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.949 -2.558 -4.594 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.373 -0.791 -2.874 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.748 -1.848 -1.623 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.559 -1.341 -2.311 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -2.937 -0.522 -4.757 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.772 0.298 -5.801 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.931 -0.285 -3.662 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.399 0.431 -5.187 1.00 0.00 H new ATOM 38 N SER A 3 -6.000 -5.681 -5.322 1.00 0.00 N ATOM 39 CA SER A 3 -7.261 -5.972 -5.994 1.00 0.00 C ATOM 40 C SER A 3 -8.131 -6.870 -5.124 1.00 0.00 C ATOM 41 O SER A 3 -9.326 -7.025 -5.374 1.00 0.00 O ATOM 42 CB SER A 3 -6.996 -6.656 -7.335 1.00 0.00 C ATOM 43 OG SER A 3 -6.516 -7.973 -7.104 1.00 0.00 O ATOM 0 H SER A 3 -5.173 -6.042 -5.797 1.00 0.00 H new ATOM 0 HA SER A 3 -7.785 -5.032 -6.168 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.911 -6.689 -7.927 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.265 -6.086 -7.909 1.00 0.00 H new ATOM 0 HG SER A 3 -6.347 -8.415 -7.962 1.00 0.00 H new ATOM 49 N GLU A 4 -7.522 -7.453 -4.100 1.00 0.00 N ATOM 50 CA GLU A 4 -8.245 -8.330 -3.190 1.00 0.00 C ATOM 51 C GLU A 4 -9.040 -7.507 -2.184 1.00 0.00 C ATOM 52 O GLU A 4 -10.065 -7.955 -1.669 1.00 0.00 O ATOM 53 CB GLU A 4 -7.264 -9.241 -2.449 1.00 0.00 C ATOM 54 CG GLU A 4 -6.417 -10.014 -3.463 1.00 0.00 C ATOM 55 CD GLU A 4 -5.333 -10.806 -2.740 1.00 0.00 C ATOM 56 OE1 GLU A 4 -5.666 -11.809 -2.131 1.00 0.00 O ATOM 57 OE2 GLU A 4 -4.185 -10.398 -2.806 1.00 0.00 O ATOM 0 H GLU A 4 -6.533 -7.335 -3.880 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.934 -8.942 -3.771 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.621 -8.648 -1.799 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.809 -9.936 -1.810 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.050 -10.690 -4.038 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.962 -9.322 -4.172 1.00 0.00 H new ATOM 64 N LEU A 5 -8.562 -6.297 -1.917 1.00 0.00 N ATOM 65 CA LEU A 5 -9.228 -5.406 -0.983 1.00 0.00 C ATOM 66 C LEU A 5 -10.453 -4.789 -1.639 1.00 0.00 C ATOM 67 O LEU A 5 -11.561 -4.844 -1.106 1.00 0.00 O ATOM 68 CB LEU A 5 -8.256 -4.301 -0.577 1.00 0.00 C ATOM 69 CG LEU A 5 -8.482 -3.915 0.887 1.00 0.00 C ATOM 70 CD1 LEU A 5 -7.303 -3.081 1.375 1.00 0.00 C ATOM 71 CD2 LEU A 5 -9.770 -3.097 1.009 1.00 0.00 C ATOM 0 H LEU A 5 -7.715 -5.913 -2.336 1.00 0.00 H new ATOM 0 HA LEU A 5 -9.543 -5.968 -0.103 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.229 -4.639 -0.718 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.396 -3.430 -1.217 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.569 -4.817 1.492 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.460 -2.804 2.417 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.385 -3.663 1.288 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.219 -2.179 0.769 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -9.930 -2.823 2.052 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -9.686 -2.193 0.405 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -10.613 -3.691 0.657 1.00 0.00 H new ATOM 83 N ILE A 6 -10.231 -4.210 -2.810 1.00 0.00 N ATOM 84 CA ILE A 6 -11.289 -3.583 -3.568 1.00 0.00 C ATOM 85 C ILE A 6 -12.375 -4.591 -3.881 1.00 0.00 C ATOM 86 O ILE A 6 -13.532 -4.240 -4.110 1.00 0.00 O ATOM 87 CB ILE A 6 -10.705 -3.043 -4.857 1.00 0.00 C ATOM 88 CG1 ILE A 6 -9.558 -2.080 -4.540 1.00 0.00 C ATOM 89 CG2 ILE A 6 -11.786 -2.311 -5.633 1.00 0.00 C ATOM 90 CD1 ILE A 6 -8.830 -1.709 -5.833 1.00 0.00 C ATOM 0 H ILE A 6 -9.314 -4.165 -3.255 1.00 0.00 H new ATOM 0 HA ILE A 6 -11.727 -2.772 -2.986 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.324 -3.870 -5.456 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.946 -1.182 -4.058 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.863 -2.543 -3.839 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.367 -1.922 -6.561 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -12.599 -3.000 -5.863 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -12.169 -1.485 -5.033 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -8.013 -1.023 -5.607 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.429 -2.610 -6.296 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.528 -1.228 -6.519 1.00 0.00 H new ATOM 102 N VAL A 7 -11.979 -5.847 -3.885 1.00 0.00 N ATOM 103 CA VAL A 7 -12.883 -6.934 -4.163 1.00 0.00 C ATOM 104 C VAL A 7 -13.825 -7.137 -2.990 1.00 0.00 C ATOM 105 O VAL A 7 -15.036 -7.286 -3.155 1.00 0.00 O ATOM 106 CB VAL A 7 -12.037 -8.185 -4.426 1.00 0.00 C ATOM 107 CG1 VAL A 7 -12.561 -9.376 -3.630 1.00 0.00 C ATOM 108 CG2 VAL A 7 -12.058 -8.505 -5.918 1.00 0.00 C ATOM 0 H VAL A 7 -11.020 -6.139 -3.695 1.00 0.00 H new ATOM 0 HA VAL A 7 -13.498 -6.719 -5.037 1.00 0.00 H new ATOM 0 HB VAL A 7 -11.014 -7.989 -4.106 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.943 -10.250 -3.835 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -12.524 -9.147 -2.565 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -13.591 -9.583 -3.921 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.457 -9.394 -6.108 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -13.084 -8.686 -6.237 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.647 -7.664 -6.476 1.00 0.00 H new ATOM 118 N HIS A 8 -13.245 -7.135 -1.812 1.00 0.00 N ATOM 119 CA HIS A 8 -14.011 -7.313 -0.585 1.00 0.00 C ATOM 120 C HIS A 8 -14.786 -6.046 -0.260 1.00 0.00 C ATOM 121 O HIS A 8 -15.912 -6.097 0.234 1.00 0.00 O ATOM 122 CB HIS A 8 -13.077 -7.660 0.575 1.00 0.00 C ATOM 123 CG HIS A 8 -13.889 -7.893 1.819 1.00 0.00 C ATOM 124 ND1 HIS A 8 -13.501 -7.405 3.057 1.00 0.00 N ATOM 125 CD2 HIS A 8 -15.069 -8.560 2.032 1.00 0.00 C ATOM 126 CE1 HIS A 8 -14.433 -7.782 3.952 1.00 0.00 C ATOM 127 NE2 HIS A 8 -15.411 -8.489 3.380 1.00 0.00 N ATOM 0 H HIS A 8 -12.242 -7.012 -1.670 1.00 0.00 H new ATOM 0 HA HIS A 8 -14.715 -8.132 -0.732 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -12.496 -8.551 0.335 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -12.366 -6.850 0.738 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -15.645 -9.064 1.270 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -14.395 -7.542 5.004 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -16.232 -8.891 3.833 1.00 0.00 H new ATOM 135 N GLN A 9 -14.169 -4.913 -0.546 1.00 0.00 N ATOM 136 CA GLN A 9 -14.775 -3.626 -0.298 1.00 0.00 C ATOM 137 C GLN A 9 -15.967 -3.404 -1.229 1.00 0.00 C ATOM 138 O GLN A 9 -16.955 -2.777 -0.846 1.00 0.00 O ATOM 139 CB GLN A 9 -13.708 -2.558 -0.535 1.00 0.00 C ATOM 140 CG GLN A 9 -13.068 -2.141 0.796 1.00 0.00 C ATOM 141 CD GLN A 9 -13.802 -0.940 1.388 1.00 0.00 C ATOM 142 OE1 GLN A 9 -14.807 -0.490 0.838 1.00 0.00 O ATOM 143 NE2 GLN A 9 -13.357 -0.393 2.486 1.00 0.00 N ATOM 0 H GLN A 9 -13.236 -4.864 -0.956 1.00 0.00 H new ATOM 0 HA GLN A 9 -15.145 -3.574 0.726 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -12.943 -2.942 -1.210 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -14.154 -1.690 -1.020 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -13.097 -2.975 1.498 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -12.018 -1.893 0.640 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -12.524 -0.767 2.941 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -13.842 0.408 2.889 1.00 0.00 H new ATOM 152 N ARG A 10 -15.867 -3.922 -2.450 1.00 0.00 N ATOM 153 CA ARG A 10 -16.942 -3.772 -3.418 1.00 0.00 C ATOM 154 C ARG A 10 -18.094 -4.714 -3.084 1.00 0.00 C ATOM 155 O ARG A 10 -19.262 -4.377 -3.278 1.00 0.00 O ATOM 156 CB ARG A 10 -16.424 -4.072 -4.827 1.00 0.00 C ATOM 157 CG ARG A 10 -15.560 -2.903 -5.322 1.00 0.00 C ATOM 158 CD ARG A 10 -16.444 -1.848 -5.997 1.00 0.00 C ATOM 159 NE ARG A 10 -16.636 -2.177 -7.405 1.00 0.00 N ATOM 160 CZ ARG A 10 -17.049 -1.260 -8.274 1.00 0.00 C ATOM 161 NH1 ARG A 10 -17.293 -0.043 -7.872 1.00 0.00 N ATOM 162 NH2 ARG A 10 -17.212 -1.577 -9.530 1.00 0.00 N ATOM 0 H ARG A 10 -15.059 -4.444 -2.788 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.303 -2.744 -3.378 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -15.839 -4.992 -4.821 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -17.261 -4.231 -5.506 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.022 -2.457 -4.485 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -14.811 -3.266 -6.026 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -17.409 -1.796 -5.493 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -15.983 -0.864 -5.905 1.00 0.00 H new ATOM 0 HE ARG A 10 -16.450 -3.126 -7.728 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -17.167 0.205 -6.891 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -17.610 0.661 -8.539 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -17.022 -2.529 -9.845 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -17.529 -0.873 -10.197 1.00 0.00 H new ATOM 176 N LEU A 11 -17.753 -5.896 -2.580 1.00 0.00 N ATOM 177 CA LEU A 11 -18.753 -6.883 -2.221 1.00 0.00 C ATOM 178 C LEU A 11 -19.366 -6.550 -0.864 1.00 0.00 C ATOM 179 O LEU A 11 -20.584 -6.595 -0.693 1.00 0.00 O ATOM 180 CB LEU A 11 -18.098 -8.265 -2.170 1.00 0.00 C ATOM 181 CG LEU A 11 -18.023 -8.863 -3.582 1.00 0.00 C ATOM 182 CD1 LEU A 11 -16.894 -9.895 -3.644 1.00 0.00 C ATOM 183 CD2 LEU A 11 -19.350 -9.550 -3.929 1.00 0.00 C ATOM 0 H LEU A 11 -16.790 -6.189 -2.413 1.00 0.00 H new ATOM 0 HA LEU A 11 -19.546 -6.878 -2.969 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -17.097 -8.187 -1.746 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -18.670 -8.924 -1.517 1.00 0.00 H new ATOM 0 HG LEU A 11 -17.830 -8.062 -4.296 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -16.843 -10.318 -4.647 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -15.946 -9.412 -3.405 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -17.088 -10.690 -2.924 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -19.290 -9.972 -4.932 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -19.546 -10.347 -3.211 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -20.159 -8.820 -3.890 1.00 0.00 H new ATOM 195 N PHE A 12 -18.510 -6.217 0.096 1.00 0.00 N ATOM 196 CA PHE A 12 -18.969 -5.878 1.441 1.00 0.00 C ATOM 197 C PHE A 12 -18.997 -4.365 1.632 1.00 0.00 C ATOM 198 O PHE A 12 -19.929 -3.827 2.229 1.00 0.00 O ATOM 199 CB PHE A 12 -18.042 -6.509 2.482 1.00 0.00 C ATOM 200 CG PHE A 12 -18.470 -6.083 3.866 1.00 0.00 C ATOM 201 CD1 PHE A 12 -19.550 -6.717 4.492 1.00 0.00 C ATOM 202 CD2 PHE A 12 -17.785 -5.054 4.525 1.00 0.00 C ATOM 203 CE1 PHE A 12 -19.945 -6.323 5.776 1.00 0.00 C ATOM 204 CE2 PHE A 12 -18.181 -4.660 5.809 1.00 0.00 C ATOM 205 CZ PHE A 12 -19.261 -5.295 6.434 1.00 0.00 C ATOM 0 H PHE A 12 -17.499 -6.174 -0.030 1.00 0.00 H new ATOM 0 HA PHE A 12 -19.979 -6.267 1.570 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -18.072 -7.595 2.399 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -17.012 -6.204 2.299 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -20.079 -7.510 3.984 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -16.952 -4.565 4.043 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -20.778 -6.813 6.259 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -17.653 -3.866 6.317 1.00 0.00 H new ATOM 0 HZ PHE A 12 -19.566 -4.991 7.424 1.00 0.00 H new HETATM 215 N NH2 A 13 -18.022 -3.640 1.155 1.00 0.00 N TER 218 NH2 A 13