USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 96 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+ -136:sc= 0.17! (180deg=-4.71!) USER MOD Single : A 1 SER OG : rot 180:sc= 0.161 USER MOD Single : A 8 HIS : no HD1:sc= -0.021 X(o=-0.021,f=-0.32) USER MOD Single : A 9 GLN :FLIP amide:sc= -0.082 F(o=-0.64,f=-0.082) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 0.754 2.212 3.138 1.00 0.00 N ATOM 2 CA SER A 1 1.008 0.768 3.336 1.00 0.00 C ATOM 3 C SER A 1 1.890 0.252 2.208 1.00 0.00 C ATOM 4 O SER A 1 3.030 -0.161 2.430 1.00 0.00 O ATOM 5 CB SER A 1 -0.324 0.020 3.349 1.00 0.00 C ATOM 6 OG SER A 1 -1.343 0.850 2.789 1.00 0.00 O ATOM 0 H1 SER A 1 0.859 2.710 4.045 1.00 0.00 H new ATOM 0 H2 SER A 1 1.436 2.594 2.452 1.00 0.00 H new ATOM 0 H3 SER A 1 -0.212 2.348 2.778 1.00 0.00 H new ATOM 0 HA SER A 1 1.517 0.606 4.286 1.00 0.00 H new ATOM 0 HB2 SER A 1 -0.239 -0.905 2.778 1.00 0.00 H new ATOM 0 HB3 SER A 1 -0.587 -0.258 4.370 1.00 0.00 H new ATOM 0 HG SER A 1 -2.197 0.369 2.796 1.00 0.00 H new ATOM 14 N ARG A 2 1.345 0.267 0.998 1.00 0.00 N ATOM 15 CA ARG A 2 2.069 -0.216 -0.171 1.00 0.00 C ATOM 16 C ARG A 2 3.378 0.543 -0.383 1.00 0.00 C ATOM 17 O ARG A 2 4.425 -0.067 -0.601 1.00 0.00 O ATOM 18 CB ARG A 2 1.185 -0.062 -1.413 1.00 0.00 C ATOM 19 CG ARG A 2 1.629 -1.044 -2.497 1.00 0.00 C ATOM 20 CD ARG A 2 1.157 -0.532 -3.850 1.00 0.00 C ATOM 21 NE ARG A 2 1.642 0.817 -4.017 1.00 0.00 N ATOM 22 CZ ARG A 2 2.920 1.056 -4.230 1.00 0.00 C ATOM 23 NH1 ARG A 2 3.339 2.264 -4.142 1.00 0.00 N1+ ATOM 24 NH2 ARG A 2 3.738 0.083 -4.512 1.00 0.00 N ATOM 0 H ARG A 2 0.404 0.608 0.801 1.00 0.00 H new ATOM 0 HA ARG A 2 2.314 -1.265 -0.005 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.142 -0.243 -1.152 1.00 0.00 H new ATOM 0 HB3 ARG A 2 1.247 0.959 -1.789 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.714 -1.147 -2.491 1.00 0.00 H new ATOM 0 HG3 ARG A 2 1.214 -2.033 -2.303 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.530 -1.172 -4.650 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.069 -0.554 -3.906 1.00 0.00 H new ATOM 0 HE ARG A 2 0.986 1.597 -3.969 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.688 3.014 -3.912 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.324 2.475 -4.302 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.391 -0.874 -4.570 1.00 0.00 H new ATOM 0 HH22 ARG A 2 4.726 0.278 -4.675 1.00 0.00 H new ATOM 38 N PHE A 3 3.315 1.872 -0.343 1.00 0.00 N ATOM 39 CA PHE A 3 4.513 2.684 -0.567 1.00 0.00 C ATOM 40 C PHE A 3 5.604 2.385 0.455 1.00 0.00 C ATOM 41 O PHE A 3 6.794 2.385 0.118 1.00 0.00 O ATOM 42 CB PHE A 3 4.179 4.174 -0.537 1.00 0.00 C ATOM 43 CG PHE A 3 4.705 4.754 -1.816 1.00 0.00 C ATOM 44 CD1 PHE A 3 3.825 5.161 -2.818 1.00 0.00 C ATOM 45 CD2 PHE A 3 6.084 4.847 -2.009 1.00 0.00 C ATOM 46 CE1 PHE A 3 4.322 5.655 -4.019 1.00 0.00 C ATOM 47 CE2 PHE A 3 6.584 5.349 -3.210 1.00 0.00 C ATOM 48 CZ PHE A 3 5.701 5.754 -4.213 1.00 0.00 C ATOM 0 H PHE A 3 2.464 2.404 -0.161 1.00 0.00 H new ATOM 0 HA PHE A 3 4.889 2.420 -1.555 1.00 0.00 H new ATOM 0 HB2 PHE A 3 3.103 4.329 -0.454 1.00 0.00 H new ATOM 0 HB3 PHE A 3 4.638 4.657 0.326 1.00 0.00 H new ATOM 0 HD1 PHE A 3 2.759 5.093 -2.661 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.762 4.531 -1.230 1.00 0.00 H new ATOM 0 HE1 PHE A 3 3.642 5.962 -4.800 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.650 5.424 -3.364 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.086 6.146 -5.143 1.00 0.00 H new ATOM 58 N GLU A 4 5.207 2.137 1.697 1.00 0.00 N ATOM 59 CA GLU A 4 6.169 1.855 2.750 1.00 0.00 C ATOM 60 C GLU A 4 7.035 0.657 2.383 1.00 0.00 C ATOM 61 O GLU A 4 8.244 0.665 2.619 1.00 0.00 O ATOM 62 CB GLU A 4 5.426 1.586 4.055 1.00 0.00 C ATOM 63 CG GLU A 4 4.750 2.873 4.535 1.00 0.00 C ATOM 64 CD GLU A 4 3.304 2.909 4.071 1.00 0.00 C ATOM 65 OE1 GLU A 4 3.083 3.013 2.879 1.00 0.00 O ATOM 66 OE2 GLU A 4 2.432 2.828 4.915 1.00 0.00 O1- ATOM 0 H GLU A 4 4.232 2.126 1.997 1.00 0.00 H new ATOM 0 HA GLU A 4 6.821 2.720 2.873 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.680 0.805 3.906 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.121 1.224 4.813 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.792 2.931 5.623 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.286 3.740 4.148 1.00 0.00 H new ATOM 73 N LEU A 5 6.427 -0.360 1.779 1.00 0.00 N ATOM 74 CA LEU A 5 7.176 -1.523 1.363 1.00 0.00 C ATOM 75 C LEU A 5 8.252 -1.084 0.387 1.00 0.00 C ATOM 76 O LEU A 5 9.398 -1.531 0.448 1.00 0.00 O ATOM 77 CB LEU A 5 6.234 -2.510 0.690 1.00 0.00 C ATOM 78 CG LEU A 5 5.339 -3.172 1.741 1.00 0.00 C ATOM 79 CD1 LEU A 5 3.892 -3.156 1.254 1.00 0.00 C ATOM 80 CD2 LEU A 5 5.784 -4.620 1.968 1.00 0.00 C ATOM 0 H LEU A 5 5.429 -0.395 1.572 1.00 0.00 H new ATOM 0 HA LEU A 5 7.639 -2.004 2.224 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.622 -1.995 -0.050 1.00 0.00 H new ATOM 0 HB3 LEU A 5 6.807 -3.269 0.157 1.00 0.00 H new ATOM 0 HG LEU A 5 5.418 -2.622 2.679 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.252 -3.627 2.000 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.572 -2.126 1.099 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.818 -3.704 0.315 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.143 -5.085 2.717 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.710 -5.174 1.032 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.817 -4.633 2.316 1.00 0.00 H new ATOM 92 N ILE A 6 7.872 -0.176 -0.503 1.00 0.00 N ATOM 93 CA ILE A 6 8.798 0.353 -1.483 1.00 0.00 C ATOM 94 C ILE A 6 9.911 1.103 -0.775 1.00 0.00 C ATOM 95 O ILE A 6 11.091 0.878 -1.039 1.00 0.00 O ATOM 96 CB ILE A 6 8.064 1.299 -2.442 1.00 0.00 C ATOM 97 CG1 ILE A 6 6.687 0.717 -2.780 1.00 0.00 C ATOM 98 CG2 ILE A 6 8.876 1.456 -3.730 1.00 0.00 C ATOM 99 CD1 ILE A 6 6.842 -0.742 -3.197 1.00 0.00 C ATOM 0 H ILE A 6 6.928 0.206 -0.562 1.00 0.00 H new ATOM 0 HA ILE A 6 9.223 -0.471 -2.056 1.00 0.00 H new ATOM 0 HB ILE A 6 7.944 2.272 -1.966 1.00 0.00 H new ATOM 0 HG12 ILE A 6 6.026 0.792 -1.916 1.00 0.00 H new ATOM 0 HG13 ILE A 6 6.225 1.290 -3.585 1.00 0.00 H new ATOM 0 HG21 ILE A 6 8.353 2.128 -4.410 1.00 0.00 H new ATOM 0 HG22 ILE A 6 9.857 1.869 -3.494 1.00 0.00 H new ATOM 0 HG23 ILE A 6 8.997 0.482 -4.205 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.863 -1.158 -3.438 1.00 0.00 H new ATOM 0 HD12 ILE A 6 7.488 -0.803 -4.073 1.00 0.00 H new ATOM 0 HD13 ILE A 6 7.286 -1.309 -2.379 1.00 0.00 H new ATOM 111 N VAL A 7 9.518 1.993 0.131 1.00 0.00 N ATOM 112 CA VAL A 7 10.484 2.779 0.884 1.00 0.00 C ATOM 113 C VAL A 7 11.415 1.848 1.654 1.00 0.00 C ATOM 114 O VAL A 7 12.551 2.205 1.962 1.00 0.00 O ATOM 115 CB VAL A 7 9.756 3.727 1.859 1.00 0.00 C ATOM 116 CG1 VAL A 7 10.753 4.708 2.483 1.00 0.00 C ATOM 117 CG2 VAL A 7 8.682 4.518 1.105 1.00 0.00 C ATOM 0 H VAL A 7 8.543 2.186 0.359 1.00 0.00 H new ATOM 0 HA VAL A 7 11.072 3.379 0.190 1.00 0.00 H new ATOM 0 HB VAL A 7 9.293 3.132 2.646 1.00 0.00 H new ATOM 0 HG11 VAL A 7 10.228 5.373 3.170 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.517 4.153 3.028 1.00 0.00 H new ATOM 0 HG13 VAL A 7 11.224 5.297 1.696 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.170 5.187 1.797 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.150 5.104 0.314 1.00 0.00 H new ATOM 0 HG23 VAL A 7 7.961 3.827 0.667 1.00 0.00 H new ATOM 127 N HIS A 8 10.925 0.653 1.960 1.00 0.00 N ATOM 128 CA HIS A 8 11.719 -0.319 2.686 1.00 0.00 C ATOM 129 C HIS A 8 12.692 -1.045 1.751 1.00 0.00 C ATOM 130 O HIS A 8 13.900 -1.074 1.996 1.00 0.00 O ATOM 131 CB HIS A 8 10.802 -1.344 3.359 1.00 0.00 C ATOM 132 CG HIS A 8 11.633 -2.350 4.111 1.00 0.00 C ATOM 133 ND1 HIS A 8 12.815 -2.004 4.747 1.00 0.00 N ATOM 134 CD2 HIS A 8 11.472 -3.696 4.326 1.00 0.00 C ATOM 135 CE1 HIS A 8 13.314 -3.119 5.309 1.00 0.00 C ATOM 136 NE2 HIS A 8 12.534 -4.180 5.083 1.00 0.00 N ATOM 0 H HIS A 8 9.986 0.339 1.716 1.00 0.00 H new ATOM 0 HA HIS A 8 12.295 0.214 3.442 1.00 0.00 H new ATOM 0 HB2 HIS A 8 10.117 -0.841 4.041 1.00 0.00 H new ATOM 0 HB3 HIS A 8 10.192 -1.849 2.610 1.00 0.00 H new ATOM 0 HD2 HIS A 8 10.646 -4.289 3.963 1.00 0.00 H new ATOM 0 HE1 HIS A 8 14.234 -3.153 5.874 1.00 0.00 H new ATOM 0 HE2 HIS A 8 12.685 -5.138 5.398 1.00 0.00 H new ATOM 144 N GLN A 9 12.152 -1.662 0.699 1.00 0.00 N ATOM 145 CA GLN A 9 12.973 -2.421 -0.238 1.00 0.00 C ATOM 146 C GLN A 9 13.692 -1.527 -1.253 1.00 0.00 C ATOM 147 O GLN A 9 14.775 -1.881 -1.727 1.00 0.00 O ATOM 148 CB GLN A 9 12.104 -3.445 -0.978 1.00 0.00 C ATOM 149 CG GLN A 9 10.946 -2.744 -1.706 1.00 0.00 C ATOM 150 CD GLN A 9 11.000 -3.046 -3.204 1.00 0.00 C ATOM 151 OE1 GLN A 9 12.142 -3.003 -3.828 1.00 0.00 O flip ATOM 152 NE2 GLN A 9 9.973 -3.338 -3.817 1.00 0.00 N flip ATOM 0 H GLN A 9 11.156 -1.650 0.477 1.00 0.00 H new ATOM 0 HA GLN A 9 13.741 -2.928 0.347 1.00 0.00 H new ATOM 0 HB2 GLN A 9 12.712 -3.995 -1.696 1.00 0.00 H new ATOM 0 HB3 GLN A 9 11.708 -4.174 -0.270 1.00 0.00 H new ATOM 0 HG2 GLN A 9 9.994 -3.078 -1.295 1.00 0.00 H new ATOM 0 HG3 GLN A 9 11.003 -1.668 -1.543 1.00 0.00 H new ATOM 0 HE21 GLN A 9 9.079 -3.371 -3.327 1.00 0.00 H new ATOM 0 HE22 GLN A 9 10.016 -3.547 -4.815 1.00 0.00 H new ATOM 161 N ARG A 10 13.096 -0.391 -1.595 1.00 0.00 N ATOM 162 CA ARG A 10 13.690 0.517 -2.569 1.00 0.00 C ATOM 163 C ARG A 10 13.905 -0.190 -3.907 1.00 0.00 C ATOM 164 O ARG A 10 13.203 0.090 -4.881 1.00 0.00 O ATOM 165 CB ARG A 10 15.025 1.065 -2.047 1.00 0.00 C ATOM 166 CG ARG A 10 14.769 2.375 -1.308 1.00 0.00 C ATOM 167 CD ARG A 10 14.530 2.090 0.171 1.00 0.00 C ATOM 168 NE ARG A 10 15.742 1.591 0.817 1.00 0.00 N ATOM 169 CZ ARG A 10 15.779 1.386 2.134 1.00 0.00 C ATOM 170 NH1 ARG A 10 16.875 0.958 2.695 1.00 0.00 N1+ ATOM 171 NH2 ARG A 10 14.713 1.607 2.864 1.00 0.00 N ATOM 0 H ARG A 10 12.204 -0.077 -1.213 1.00 0.00 H new ATOM 0 HA ARG A 10 13.001 1.348 -2.721 1.00 0.00 H new ATOM 0 HB2 ARG A 10 15.494 0.342 -1.380 1.00 0.00 H new ATOM 0 HB3 ARG A 10 15.715 1.228 -2.875 1.00 0.00 H new ATOM 0 HG2 ARG A 10 15.622 3.044 -1.427 1.00 0.00 H new ATOM 0 HG3 ARG A 10 13.904 2.882 -1.735 1.00 0.00 H new ATOM 0 HD2 ARG A 10 14.197 3.000 0.670 1.00 0.00 H new ATOM 0 HD3 ARG A 10 13.730 1.357 0.278 1.00 0.00 H new ATOM 0 HE ARG A 10 16.570 1.397 0.254 1.00 0.00 H new ATOM 0 HH11 ARG A 10 17.703 0.780 2.127 1.00 0.00 H new ATOM 0 HH12 ARG A 10 16.905 0.801 3.702 1.00 0.00 H new ATOM 0 HH21 ARG A 10 13.853 1.936 2.425 1.00 0.00 H new ATOM 0 HH22 ARG A 10 14.743 1.450 3.871 1.00 0.00 H new HETATM 185 N NH2 A 11 14.841 -1.083 -4.017 1.00 0.00 N TER 188 NH2 A 11