USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 112 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 8 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ -154:sc= -0.168 (180deg=-1.28) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.312 -2.926 -1.670 1.00 0.00 N ATOM 2 CA GLY A 1 1.359 -2.463 -0.777 1.00 0.00 C ATOM 3 C GLY A 1 1.158 -2.926 0.654 1.00 0.00 C ATOM 4 O GLY A 1 0.196 -3.636 0.949 1.00 0.00 O ATOM 0 H3 GLY A 1 0.683 -2.982 -2.640 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.323 -2.821 -1.138 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.395 -1.374 -0.800 1.00 0.00 H new ATOM 8 N PRO A 2 2.060 -2.539 1.572 1.00 0.00 N ATOM 9 CA PRO A 2 1.968 -2.928 2.979 1.00 0.00 C ATOM 10 C PRO A 2 0.890 -2.144 3.735 1.00 0.00 C ATOM 11 O PRO A 2 -0.265 -2.562 3.780 1.00 0.00 O ATOM 12 CB PRO A 2 3.367 -2.625 3.521 1.00 0.00 C ATOM 13 CG PRO A 2 3.894 -1.533 2.651 1.00 0.00 C ATOM 14 CD PRO A 2 3.240 -1.695 1.303 1.00 0.00 C ATOM 0 HA PRO A 2 1.676 -3.971 3.101 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.326 -2.312 4.564 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.006 -3.507 3.477 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.666 -0.556 3.076 1.00 0.00 H new ATOM 0 HG3 PRO A 2 4.979 -1.597 2.564 1.00 0.00 H new ATOM 0 HD2 PRO A 2 2.953 -0.732 0.881 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.913 -2.168 0.588 1.00 0.00 H new ATOM 22 N LYS A 3 1.265 -1.011 4.328 1.00 0.00 N ATOM 23 CA LYS A 3 0.317 -0.190 5.073 1.00 0.00 C ATOM 24 C LYS A 3 -0.341 0.849 4.170 1.00 0.00 C ATOM 25 O LYS A 3 0.126 1.983 4.072 1.00 0.00 O ATOM 26 CB LYS A 3 1.019 0.504 6.241 1.00 0.00 C ATOM 27 CG LYS A 3 0.060 1.090 7.265 1.00 0.00 C ATOM 28 CD LYS A 3 -0.165 0.137 8.428 1.00 0.00 C ATOM 29 CE LYS A 3 0.527 0.625 9.691 1.00 0.00 C ATOM 30 NZ LYS A 3 0.377 -0.339 10.815 1.00 0.00 N ATOM 0 H LYS A 3 2.216 -0.643 4.306 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.461 -0.847 5.462 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.675 -0.212 6.737 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.653 1.301 5.852 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.457 2.034 7.638 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.894 1.313 6.786 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.234 0.035 8.614 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.209 -0.853 8.166 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.586 0.782 9.487 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.112 1.590 9.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.863 0.031 11.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.633 -0.470 11.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.796 -1.252 10.547 1.00 0.00 H new ATOM 44 N GLY A 4 -1.428 0.457 3.513 1.00 0.00 N ATOM 45 CA GLY A 4 -2.130 1.372 2.630 1.00 0.00 C ATOM 46 C GLY A 4 -3.620 1.094 2.570 1.00 0.00 C ATOM 47 O GLY A 4 -4.178 0.471 3.474 1.00 0.00 O ATOM 0 H GLY A 4 -1.835 -0.476 3.576 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.968 2.395 2.969 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.709 1.298 1.627 1.00 0.00 H new ATOM 51 N ASP A 5 -4.266 1.559 1.505 1.00 0.00 N ATOM 52 CA ASP A 5 -5.702 1.360 1.334 1.00 0.00 C ATOM 53 C ASP A 5 -5.998 0.415 0.169 1.00 0.00 C ATOM 54 O ASP A 5 -7.102 -0.119 0.061 1.00 0.00 O ATOM 55 CB ASP A 5 -6.400 2.702 1.105 1.00 0.00 C ATOM 56 CG ASP A 5 -5.732 3.525 0.022 1.00 0.00 C ATOM 57 OD1 ASP A 5 -4.501 3.721 0.099 1.00 0.00 O ATOM 58 OD2 ASP A 5 -6.439 3.973 -0.905 1.00 0.00 O ATOM 0 H ASP A 5 -3.819 2.076 0.748 1.00 0.00 H new ATOM 0 HA ASP A 5 -6.086 0.905 2.247 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -7.441 2.525 0.833 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.406 3.269 2.036 1.00 0.00 H new ATOM 63 N PHE A 6 -5.010 0.212 -0.699 1.00 0.00 N ATOM 64 CA PHE A 6 -5.174 -0.669 -1.851 1.00 0.00 C ATOM 65 C PHE A 6 -4.371 -1.957 -1.671 1.00 0.00 C ATOM 66 O PHE A 6 -3.191 -2.013 -2.017 1.00 0.00 O ATOM 67 CB PHE A 6 -4.729 0.042 -3.131 1.00 0.00 C ATOM 68 CG PHE A 6 -5.358 1.392 -3.320 1.00 0.00 C ATOM 69 CD1 PHE A 6 -4.611 2.548 -3.163 1.00 0.00 C ATOM 70 CD2 PHE A 6 -6.697 1.504 -3.656 1.00 0.00 C ATOM 71 CE1 PHE A 6 -5.188 3.792 -3.338 1.00 0.00 C ATOM 72 CE2 PHE A 6 -7.280 2.744 -3.833 1.00 0.00 C ATOM 73 CZ PHE A 6 -6.525 3.890 -3.674 1.00 0.00 C ATOM 0 H PHE A 6 -4.089 0.645 -0.626 1.00 0.00 H new ATOM 0 HA PHE A 6 -6.230 -0.926 -1.931 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.645 0.155 -3.116 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -4.972 -0.586 -3.988 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.566 2.477 -2.901 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.292 0.612 -3.781 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.595 4.686 -3.212 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.325 2.817 -4.095 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.979 4.860 -3.812 1.00 0.00 H new ATOM 83 N PRO A 7 -5.000 -3.012 -1.122 1.00 0.00 N ATOM 84 CA PRO A 7 -4.333 -4.298 -0.896 1.00 0.00 C ATOM 85 C PRO A 7 -3.532 -4.765 -2.108 1.00 0.00 C ATOM 86 O PRO A 7 -4.093 -5.025 -3.173 1.00 0.00 O ATOM 87 CB PRO A 7 -5.497 -5.250 -0.626 1.00 0.00 C ATOM 88 CG PRO A 7 -6.555 -4.388 -0.031 1.00 0.00 C ATOM 89 CD PRO A 7 -6.407 -3.035 -0.676 1.00 0.00 C ATOM 0 HA PRO A 7 -3.606 -4.243 -0.085 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.842 -5.725 -1.544 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.206 -6.049 0.056 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.546 -4.802 -0.218 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.438 -4.319 1.050 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.094 -2.913 -1.513 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.617 -2.230 0.029 1.00 0.00 H new ATOM 97 N ASP A 8 -2.218 -4.870 -1.938 1.00 0.00 N ATOM 98 CA ASP A 8 -1.341 -5.308 -3.017 1.00 0.00 C ATOM 99 C ASP A 8 -0.380 -6.391 -2.533 1.00 0.00 C ATOM 100 O ASP A 8 -0.187 -7.408 -3.200 1.00 0.00 O ATOM 101 CB ASP A 8 -0.562 -4.118 -3.590 1.00 0.00 C ATOM 102 CG ASP A 8 0.606 -3.692 -2.716 1.00 0.00 C ATOM 103 OD1 ASP A 8 1.754 -4.045 -2.984 1.00 0.00 O ATOM 0 H ASP A 8 -1.738 -4.658 -1.064 1.00 0.00 H new ATOM 0 HA ASP A 8 -1.960 -5.732 -3.807 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.190 -4.378 -4.581 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -1.240 -3.274 -3.716 1.00 0.00 H new ATOM 108 N VAL A 9 0.218 -6.166 -1.368 1.00 0.00 N ATOM 109 CA VAL A 9 1.158 -7.120 -0.794 1.00 0.00 C ATOM 110 C VAL A 9 1.220 -6.980 0.726 1.00 0.00 C ATOM 111 O VAL A 9 2.300 -6.947 1.316 1.00 0.00 O ATOM 112 CB VAL A 9 2.571 -6.940 -1.384 1.00 0.00 C ATOM 113 CG1 VAL A 9 3.118 -5.558 -1.060 1.00 0.00 C ATOM 114 CG2 VAL A 9 3.507 -8.027 -0.876 1.00 0.00 C ATOM 0 H VAL A 9 0.068 -5.330 -0.803 1.00 0.00 H new ATOM 0 HA VAL A 9 0.798 -8.117 -1.046 1.00 0.00 H new ATOM 0 HB VAL A 9 2.503 -7.030 -2.468 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.116 -5.453 -1.486 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.461 -4.798 -1.483 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.170 -5.432 0.021 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.499 -7.882 -1.304 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.570 -7.975 0.211 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.124 -9.004 -1.171 1.00 0.00 H new ATOM 124 N GLY A 10 0.051 -6.896 1.352 1.00 0.00 N ATOM 125 CA GLY A 10 -0.011 -6.758 2.795 1.00 0.00 C ATOM 126 C GLY A 10 -1.357 -6.245 3.267 1.00 0.00 C ATOM 127 O GLY A 10 -2.333 -6.992 3.311 1.00 0.00 O ATOM 0 H GLY A 10 -0.856 -6.921 0.885 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.190 -7.724 3.259 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.772 -6.076 3.126 1.00 0.00 H new ATOM 131 N ASP A 11 -1.409 -4.964 3.619 1.00 0.00 N ATOM 132 CA ASP A 11 -2.647 -4.351 4.087 1.00 0.00 C ATOM 133 C ASP A 11 -3.188 -3.362 3.058 1.00 0.00 C ATOM 134 O ASP A 11 -4.391 -3.103 3.006 1.00 0.00 O ATOM 135 CB ASP A 11 -2.423 -3.643 5.425 1.00 0.00 C ATOM 136 CG ASP A 11 -1.606 -4.476 6.394 1.00 0.00 C ATOM 137 OD1 ASP A 11 -0.361 -4.458 6.289 1.00 0.00 O ATOM 138 OD2 ASP A 11 -2.211 -5.147 7.256 1.00 0.00 O ATOM 0 H ASP A 11 -0.609 -4.331 3.589 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.382 -5.143 4.226 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.916 -2.694 5.250 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -3.388 -3.410 5.875 1.00 0.00 H new ATOM 143 N GLY A 12 -2.295 -2.813 2.240 1.00 0.00 N ATOM 144 CA GLY A 12 -2.705 -1.862 1.225 1.00 0.00 C ATOM 145 C GLY A 12 -1.560 -0.994 0.740 1.00 0.00 C ATOM 146 O GLY A 12 -0.524 -0.897 1.397 1.00 0.00 O ATOM 0 H GLY A 12 -1.295 -3.011 2.263 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.131 -2.401 0.379 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -3.493 -1.225 1.627 1.00 0.00 H new ATOM 150 N ARG A 13 -1.750 -0.358 -0.412 1.00 0.00 N ATOM 151 CA ARG A 13 -0.730 0.510 -0.987 1.00 0.00 C ATOM 152 C ARG A 13 -1.076 1.979 -0.758 1.00 0.00 C ATOM 153 O ARG A 13 -2.174 2.304 -0.305 1.00 0.00 O ATOM 154 CB ARG A 13 -0.584 0.236 -2.487 1.00 0.00 C ATOM 155 CG ARG A 13 0.854 0.000 -2.926 1.00 0.00 C ATOM 156 CD ARG A 13 1.277 0.978 -4.011 1.00 0.00 C ATOM 157 NE ARG A 13 0.252 1.133 -5.041 1.00 0.00 N ATOM 158 CZ ARG A 13 -0.018 0.213 -5.963 1.00 0.00 C ATOM 159 NH1 ARG A 13 0.658 -0.930 -5.989 1.00 0.00 N ATOM 160 NH2 ARG A 13 -0.968 0.434 -6.861 1.00 0.00 N ATOM 0 H ARG A 13 -2.603 -0.428 -0.966 1.00 0.00 H new ATOM 0 HA ARG A 13 0.217 0.296 -0.492 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -1.183 -0.637 -2.748 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.991 1.080 -3.043 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.518 0.099 -2.067 1.00 0.00 H new ATOM 0 HG3 ARG A 13 0.960 -1.020 -3.294 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.488 1.948 -3.562 1.00 0.00 H new ATOM 0 HD3 ARG A 13 2.203 0.631 -4.470 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.288 1.998 -5.054 1.00 0.00 H new ATOM 0 HH11 ARG A 13 1.389 -1.106 -5.299 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.446 -1.632 -6.698 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -1.492 1.309 -6.845 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -1.175 -0.271 -7.568 1.00 0.00 H new ATOM 174 N ILE A 14 -0.134 2.860 -1.076 1.00 0.00 N ATOM 175 CA ILE A 14 -0.340 4.294 -0.906 1.00 0.00 C ATOM 176 C ILE A 14 0.384 5.085 -1.991 1.00 0.00 C ATOM 177 O ILE A 14 -0.177 6.011 -2.578 1.00 0.00 O ATOM 178 CB ILE A 14 0.144 4.769 0.479 1.00 0.00 C ATOM 179 CG1 ILE A 14 -0.146 6.261 0.666 1.00 0.00 C ATOM 180 CG2 ILE A 14 1.629 4.487 0.647 1.00 0.00 C ATOM 181 CD1 ILE A 14 -1.611 6.614 0.535 1.00 0.00 C ATOM 0 H ILE A 14 0.779 2.607 -1.453 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.412 4.474 -0.987 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.400 4.216 1.245 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.207 6.571 1.650 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.423 6.828 -0.070 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.955 4.828 1.630 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.808 3.416 0.557 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.189 5.015 -0.125 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.741 7.687 0.679 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.965 6.336 -0.458 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.184 6.074 1.289 1.00 0.00 H new ATOM 193 N LEU A 15 1.634 4.715 -2.253 1.00 0.00 N ATOM 194 CA LEU A 15 2.435 5.391 -3.267 1.00 0.00 C ATOM 195 C LEU A 15 2.758 4.445 -4.421 1.00 0.00 C ATOM 196 O LEU A 15 3.368 3.394 -4.222 1.00 0.00 O ATOM 197 CB LEU A 15 3.729 5.927 -2.648 1.00 0.00 C ATOM 198 CG LEU A 15 3.785 7.447 -2.483 1.00 0.00 C ATOM 199 CD1 LEU A 15 3.517 8.137 -3.811 1.00 0.00 C ATOM 200 CD2 LEU A 15 2.786 7.906 -1.431 1.00 0.00 C ATOM 0 H LEU A 15 2.114 3.951 -1.777 1.00 0.00 H new ATOM 0 HA LEU A 15 1.856 6.227 -3.659 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.865 5.465 -1.670 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.568 5.613 -3.268 1.00 0.00 H new ATOM 0 HG LEU A 15 4.786 7.721 -2.149 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.561 9.218 -3.675 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.270 7.832 -4.538 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.528 7.857 -4.174 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.840 8.990 -1.327 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.779 7.620 -1.736 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.023 7.437 -0.476 1.00 0.00 H new ATOM 212 N ALA A 16 2.344 4.824 -5.626 1.00 0.00 N ATOM 213 CA ALA A 16 2.589 4.007 -6.809 1.00 0.00 C ATOM 214 C ALA A 16 3.657 4.633 -7.700 1.00 0.00 C ATOM 215 O ALA A 16 3.632 4.474 -8.920 1.00 0.00 O ATOM 216 CB ALA A 16 1.298 3.810 -7.589 1.00 0.00 C ATOM 0 H ALA A 16 1.838 5.691 -5.809 1.00 0.00 H new ATOM 0 HA ALA A 16 2.955 3.035 -6.479 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.495 3.199 -8.470 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.564 3.311 -6.957 1.00 0.00 H new ATOM 0 HB3 ALA A 16 0.909 4.780 -7.900 1.00 0.00 H new ATOM 222 N GLY A 17 4.594 5.345 -7.082 1.00 0.00 N ATOM 223 CA GLY A 17 5.657 5.982 -7.836 1.00 0.00 C ATOM 224 C GLY A 17 5.160 7.147 -8.670 1.00 0.00 C ATOM 225 O GLY A 17 4.642 8.120 -8.082 1.00 0.00 O ATOM 226 OXT GLY A 17 5.289 7.086 -9.911 1.00 0.00 O ATOM 0 H GLY A 17 4.636 5.492 -6.073 1.00 0.00 H new ATOM 0 HA2 GLY A 17 6.426 6.334 -7.148 1.00 0.00 H new ATOM 0 HA3 GLY A 17 6.126 5.246 -8.489 1.00 0.00 H new TER 230 GLY A 17