USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 106 hydrogens (9 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 11 2AGH1AA : A 11 2AG C1A : A 3 RVJ NE :(H bumps) USER MOD NoAdj-H: A 11 2AG H2 : A 11 2AG N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 2AG H1E : A 11 2AG C1E : A 3 RVJ NG :(H bumps) USER MOD NoAdj-H: A 11 2AG H : A 11 2AG N : A 10 ILE C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 172:sc= -0.345 (180deg=-0.434) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.818 USER MOD Single : A 5 LYS NZ :NH3+ 169:sc= -0.0224 (180deg=-0.157) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.859 -2.087 0.974 1.00 0.00 N ATOM 2 CA GLY A 1 -7.239 -3.188 1.690 1.00 0.00 C ATOM 3 C GLY A 1 -5.885 -3.485 1.127 1.00 0.00 C ATOM 4 O GLY A 1 -5.047 -4.144 1.755 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.846 -1.983 1.285 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.153 -2.939 2.748 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.870 -4.074 1.622 1.00 0.00 H new ATOM 8 N ARG A 2 -5.669 -2.982 -0.051 1.00 0.00 N ATOM 9 CA ARG A 2 -4.434 -3.158 -0.742 1.00 0.00 C ATOM 10 C ARG A 2 -3.452 -2.047 -0.420 1.00 0.00 C ATOM 11 O ARG A 2 -3.805 -0.848 -0.427 1.00 0.00 O ATOM 12 CB ARG A 2 -4.683 -3.272 -2.234 1.00 0.00 C ATOM 13 CG ARG A 2 -5.365 -4.570 -2.614 1.00 0.00 C ATOM 14 CD ARG A 2 -5.734 -4.603 -4.074 1.00 0.00 C ATOM 15 NE ARG A 2 -6.876 -3.738 -4.356 1.00 0.00 N ATOM 16 CZ ARG A 2 -7.181 -3.211 -5.531 1.00 0.00 C ATOM 17 NH1 ARG A 2 -6.306 -3.243 -6.536 1.00 0.00 N ATOM 18 NH2 ARG A 2 -8.353 -2.610 -5.687 1.00 0.00 N ATOM 0 H ARG A 2 -6.357 -2.431 -0.564 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.978 -4.087 -0.401 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -5.298 -2.434 -2.561 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.733 -3.196 -2.764 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.705 -5.407 -2.387 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.263 -4.699 -2.009 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.880 -4.287 -4.674 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.969 -5.626 -4.368 1.00 0.00 H new ATOM 0 HE ARG A 2 -7.496 -3.520 -3.576 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.392 -3.676 -6.403 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.550 -2.834 -7.438 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.007 -2.558 -4.906 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.600 -2.200 -6.588 1.00 0.00 H new HETATM 32 N RVJ A 3 -2.251 -2.455 -0.117 1.00 0.00 N HETATM 33 CA RVJ A 3 -1.162 -1.587 0.212 1.00 0.00 C HETATM 34 CB RVJ A 3 -1.121 -1.279 1.718 1.00 0.00 C HETATM 35 NG RVJ A 3 -0.246 -0.195 2.019 1.00 0.00 N HETATM 36 ND RVJ A 3 1.123 -0.254 2.242 1.00 0.00 N HETATM 37 NE RVJ A 3 1.570 0.942 2.392 1.00 0.00 N HETATM 38 C RVJ A 3 0.125 -2.224 -0.246 1.00 0.00 C HETATM 39 O RVJ A 3 0.454 -3.334 0.173 1.00 0.00 O ATOM 44 N THR A 4 0.848 -1.534 -1.083 1.00 0.00 N ATOM 45 CA THR A 4 2.063 -2.052 -1.632 1.00 0.00 C ATOM 46 C THR A 4 3.234 -1.857 -0.673 1.00 0.00 C ATOM 47 O THR A 4 3.334 -0.835 0.007 1.00 0.00 O ATOM 48 CB THR A 4 2.363 -1.363 -2.978 1.00 0.00 C ATOM 49 OG1 THR A 4 2.200 0.067 -2.843 1.00 0.00 O ATOM 50 CG2 THR A 4 1.446 -1.883 -4.070 1.00 0.00 C ATOM 0 H THR A 4 0.608 -0.595 -1.402 1.00 0.00 H new ATOM 0 HA THR A 4 1.934 -3.123 -1.791 1.00 0.00 H new ATOM 0 HB THR A 4 3.392 -1.588 -3.257 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.393 0.501 -3.700 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.678 -1.381 -5.009 1.00 0.00 H new ATOM 0 HG22 THR A 4 1.592 -2.957 -4.187 1.00 0.00 H new ATOM 0 HG23 THR A 4 0.409 -1.685 -3.799 1.00 0.00 H new ATOM 58 N LYS A 5 4.090 -2.856 -0.583 1.00 0.00 N ATOM 59 CA LYS A 5 5.279 -2.768 0.241 1.00 0.00 C ATOM 60 C LYS A 5 6.450 -2.244 -0.571 1.00 0.00 C ATOM 61 O LYS A 5 7.568 -2.163 -0.094 1.00 0.00 O ATOM 62 CB LYS A 5 5.585 -4.124 0.858 1.00 0.00 C ATOM 63 CG LYS A 5 5.830 -5.219 -0.158 1.00 0.00 C ATOM 64 CD LYS A 5 5.706 -6.570 0.482 1.00 0.00 C ATOM 65 CE LYS A 5 5.917 -7.694 -0.520 1.00 0.00 C ATOM 66 NZ LYS A 5 7.258 -7.658 -1.143 1.00 0.00 N ATOM 0 H LYS A 5 3.983 -3.744 -1.074 1.00 0.00 H new ATOM 0 HA LYS A 5 5.102 -2.062 1.052 1.00 0.00 H new ATOM 0 HB2 LYS A 5 6.463 -4.032 1.497 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.754 -4.416 1.499 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.114 -5.131 -0.976 1.00 0.00 H new ATOM 0 HG3 LYS A 5 6.824 -5.105 -0.591 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.436 -6.659 1.286 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.719 -6.668 0.935 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.779 -8.652 -0.019 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.157 -7.629 -1.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.419 -8.540 -1.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.317 -6.849 -1.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.982 -7.560 -0.403 1.00 0.00 H new ATOM 80 N SER A 6 6.176 -1.894 -1.787 1.00 0.00 N ATOM 81 CA SER A 6 7.158 -1.326 -2.656 1.00 0.00 C ATOM 82 C SER A 6 7.136 0.182 -2.451 1.00 0.00 C ATOM 83 O SER A 6 6.099 0.822 -2.657 1.00 0.00 O ATOM 84 CB SER A 6 6.814 -1.697 -4.093 1.00 0.00 C ATOM 85 OG SER A 6 6.641 -3.110 -4.206 1.00 0.00 O ATOM 0 H SER A 6 5.253 -1.995 -2.210 1.00 0.00 H new ATOM 0 HA SER A 6 8.158 -1.703 -2.440 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.902 -1.185 -4.401 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.607 -1.365 -4.763 1.00 0.00 H new ATOM 0 HG SER A 6 6.418 -3.339 -5.132 1.00 0.00 H new ATOM 91 N ILE A 7 8.243 0.738 -2.015 1.00 0.00 N ATOM 92 CA ILE A 7 8.297 2.152 -1.678 1.00 0.00 C ATOM 93 C ILE A 7 8.512 3.037 -2.916 1.00 0.00 C ATOM 94 O ILE A 7 9.143 2.606 -3.889 1.00 0.00 O ATOM 95 CB ILE A 7 9.370 2.461 -0.591 1.00 0.00 C ATOM 96 CG1 ILE A 7 10.775 2.050 -1.061 1.00 0.00 C ATOM 97 CG2 ILE A 7 9.010 1.754 0.711 1.00 0.00 C ATOM 98 CD1 ILE A 7 11.884 2.370 -0.078 1.00 0.00 C ATOM 0 H ILE A 7 9.122 0.237 -1.883 1.00 0.00 H new ATOM 0 HA ILE A 7 7.321 2.396 -1.259 1.00 0.00 H new ATOM 0 HB ILE A 7 9.383 3.537 -0.418 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.779 0.978 -1.258 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.989 2.549 -2.006 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.765 1.975 1.466 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.037 2.103 1.058 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.970 0.678 0.542 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.840 2.046 -0.490 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.912 3.445 0.102 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.699 1.849 0.861 1.00 0.00 H new ATOM 110 N PRO A 8 7.916 4.254 -2.949 1.00 0.00 N ATOM 111 CA PRO A 8 7.000 4.754 -1.905 1.00 0.00 C ATOM 112 C PRO A 8 5.680 3.977 -1.936 1.00 0.00 C ATOM 113 O PRO A 8 5.100 3.773 -3.010 1.00 0.00 O ATOM 114 CB PRO A 8 6.764 6.225 -2.294 1.00 0.00 C ATOM 115 CG PRO A 8 7.821 6.533 -3.296 1.00 0.00 C ATOM 116 CD PRO A 8 8.101 5.246 -4.005 1.00 0.00 C ATOM 0 HA PRO A 8 7.405 4.642 -0.899 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.768 6.367 -2.714 1.00 0.00 H new ATOM 0 HB3 PRO A 8 6.840 6.880 -1.426 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.485 7.299 -3.995 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.719 6.915 -2.811 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.416 5.084 -4.837 1.00 0.00 H new ATOM 0 HD3 PRO A 8 9.111 5.220 -4.414 1.00 0.00 H new ATOM 124 N PRO A 9 5.187 3.549 -0.773 1.00 0.00 N ATOM 125 CA PRO A 9 4.034 2.661 -0.692 1.00 0.00 C ATOM 126 C PRO A 9 2.714 3.359 -1.010 1.00 0.00 C ATOM 127 O PRO A 9 2.545 4.571 -0.755 1.00 0.00 O ATOM 128 CB PRO A 9 4.068 2.190 0.754 1.00 0.00 C ATOM 129 CG PRO A 9 4.672 3.316 1.503 1.00 0.00 C ATOM 130 CD PRO A 9 5.677 3.936 0.571 1.00 0.00 C ATOM 0 HA PRO A 9 4.089 1.855 -1.424 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.067 1.963 1.120 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.660 1.281 0.860 1.00 0.00 H new ATOM 0 HG2 PRO A 9 3.913 4.041 1.798 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.151 2.965 2.417 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.717 5.019 0.687 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.683 3.558 0.756 1.00 0.00 H new ATOM 138 N ILE A 10 1.807 2.615 -1.595 1.00 0.00 N ATOM 139 CA ILE A 10 0.496 3.109 -1.939 1.00 0.00 C ATOM 140 C ILE A 10 -0.530 2.218 -1.264 1.00 0.00 C ATOM 141 O ILE A 10 -0.613 1.016 -1.572 1.00 0.00 O ATOM 142 CB ILE A 10 0.247 3.048 -3.470 1.00 0.00 C ATOM 143 CG1 ILE A 10 1.355 3.765 -4.239 1.00 0.00 C ATOM 144 CG2 ILE A 10 -1.097 3.680 -3.800 1.00 0.00 C ATOM 145 CD1 ILE A 10 1.230 3.636 -5.740 1.00 0.00 C ATOM 0 H ILE A 10 1.960 1.639 -1.848 1.00 0.00 H new ATOM 0 HA ILE A 10 0.419 4.147 -1.615 1.00 0.00 H new ATOM 0 HB ILE A 10 0.244 2.001 -3.771 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.347 4.822 -3.971 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.320 3.365 -3.927 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.266 3.634 -4.876 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.890 3.138 -3.285 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.099 4.721 -3.476 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.050 4.169 -6.221 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.269 2.583 -6.019 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.281 4.062 -6.064 1.00 0.00 H new HETATM 157 C1A 2AG A 11 0.584 1.809 2.285 1.00 0.00 C HETATM 158 C1E 2AG A 11 -0.559 1.119 2.060 1.00 0.00 C HETATM 159 CB 2AG A 11 -1.923 1.726 1.828 1.00 0.00 C HETATM 160 CA 2AG A 11 -2.275 1.989 0.354 1.00 0.00 C HETATM 161 C 2AG A 11 -3.606 2.670 0.272 1.00 0.00 C HETATM 162 O 2AG A 11 -3.735 3.859 0.600 1.00 0.00 O HETATM 163 N 2AG A 11 -1.278 2.764 -0.336 1.00 0.00 N HETATM 0 HB3 2AG A 11 -2.676 1.063 2.253 1.00 0.00 H new HETATM 0 HB2 2AG A 11 -1.983 2.668 2.374 1.00 0.00 H new HETATM 0 HA 2AG A 11 -2.314 1.021 -0.145 1.00 0.00 H new HETATM 0 H1A 2AG A 11 0.567 2.899 2.310 1.00 0.00 H new ATOM 169 N PHE A 12 -4.580 1.941 -0.167 1.00 0.00 N ATOM 170 CA PHE A 12 -5.924 2.444 -0.277 1.00 0.00 C ATOM 171 C PHE A 12 -6.776 1.759 0.767 1.00 0.00 C ATOM 172 O PHE A 12 -6.456 0.631 1.164 1.00 0.00 O ATOM 173 CB PHE A 12 -6.502 2.157 -1.675 1.00 0.00 C ATOM 174 CG PHE A 12 -5.809 2.864 -2.805 1.00 0.00 C ATOM 175 CD1 PHE A 12 -4.924 2.190 -3.624 1.00 0.00 C ATOM 176 CD2 PHE A 12 -6.055 4.206 -3.051 1.00 0.00 C ATOM 177 CE1 PHE A 12 -4.296 2.837 -4.667 1.00 0.00 C ATOM 178 CE2 PHE A 12 -5.427 4.860 -4.091 1.00 0.00 C ATOM 179 CZ PHE A 12 -4.547 4.174 -4.900 1.00 0.00 C ATOM 0 H PHE A 12 -4.472 0.971 -0.463 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.918 3.523 -0.123 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.458 1.083 -1.857 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.555 2.438 -1.681 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -4.722 1.144 -3.445 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -6.746 4.746 -2.421 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -3.608 2.298 -5.301 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.624 5.906 -4.271 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.054 4.682 -5.716 1.00 0.00 H new ATOM 189 N PRO A 13 -7.891 2.398 1.220 1.00 0.00 N ATOM 190 CA PRO A 13 -8.831 1.799 2.202 1.00 0.00 C ATOM 191 C PRO A 13 -9.451 0.490 1.686 1.00 0.00 C ATOM 192 O PRO A 13 -10.104 -0.254 2.427 1.00 0.00 O ATOM 193 CB PRO A 13 -9.913 2.869 2.383 1.00 0.00 C ATOM 194 CG PRO A 13 -9.755 3.802 1.228 1.00 0.00 C ATOM 195 CD PRO A 13 -8.303 3.770 0.855 1.00 0.00 C ATOM 0 HA PRO A 13 -8.327 1.534 3.131 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.907 2.423 2.393 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.790 3.394 3.330 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.378 3.492 0.390 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.065 4.811 1.499 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.156 3.966 -0.207 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.731 4.521 1.400 1.00 0.00 H new ATOM 203 N ASP A 14 -9.237 0.249 0.409 1.00 0.00 N ATOM 204 CA ASP A 14 -9.601 -0.971 -0.303 1.00 0.00 C ATOM 205 C ASP A 14 -9.071 -2.203 0.458 1.00 0.00 C ATOM 206 O ASP A 14 -9.775 -3.205 0.622 1.00 0.00 O ATOM 207 CB ASP A 14 -8.960 -0.896 -1.703 1.00 0.00 C ATOM 208 CG ASP A 14 -9.220 -2.090 -2.595 1.00 0.00 C ATOM 209 OD1 ASP A 14 -8.584 -3.134 -2.402 1.00 0.00 O ATOM 210 OD2 ASP A 14 -9.998 -1.966 -3.573 1.00 0.00 O ATOM 0 H ASP A 14 -8.781 0.931 -0.197 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.684 -1.063 -0.382 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -9.326 -0.001 -2.205 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.883 -0.778 -1.586 1.00 0.00 H new TER 215 ASP A 14