USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 107 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 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 163:sc= -0.197 (180deg=-0.394) USER MOD Single : A 4 THR OG1 : rot 97:sc= 1.8 USER MOD Single : A 5 LYS NZ :NH3+ -138:sc= -0.694 (180deg=-2.8!) USER MOD Single : A 6 SER OG : rot 180:sc= -0.248 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.438 -1.037 4.953 1.00 0.00 N ATOM 2 CA GLY A 1 -6.437 -1.683 5.750 1.00 0.00 C ATOM 3 C GLY A 1 -5.466 -2.502 4.950 1.00 0.00 C ATOM 4 O GLY A 1 -4.961 -3.516 5.434 1.00 0.00 O ATOM 0 H2 GLY A 1 -8.226 -0.736 5.562 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.887 -0.927 6.310 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.926 -2.327 6.481 1.00 0.00 H new ATOM 8 N ARG A 2 -5.178 -2.090 3.745 1.00 0.00 N ATOM 9 CA ARG A 2 -4.234 -2.829 2.934 1.00 0.00 C ATOM 10 C ARG A 2 -3.151 -1.915 2.432 1.00 0.00 C ATOM 11 O ARG A 2 -3.384 -0.725 2.227 1.00 0.00 O ATOM 12 CB ARG A 2 -4.920 -3.548 1.769 1.00 0.00 C ATOM 13 CG ARG A 2 -5.481 -2.646 0.688 1.00 0.00 C ATOM 14 CD ARG A 2 -6.234 -3.464 -0.327 1.00 0.00 C ATOM 15 NE ARG A 2 -6.623 -2.693 -1.512 1.00 0.00 N ATOM 16 CZ ARG A 2 -7.875 -2.558 -1.943 1.00 0.00 C ATOM 17 NH1 ARG A 2 -8.890 -2.802 -1.123 1.00 0.00 N ATOM 18 NH2 ARG A 2 -8.108 -2.079 -3.154 1.00 0.00 N ATOM 0 H ARG A 2 -5.574 -1.260 3.303 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.785 -3.596 3.565 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.203 -4.231 1.313 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.731 -4.157 2.167 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -6.143 -1.902 1.131 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.672 -2.102 0.201 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.616 -4.307 -0.636 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.128 -3.878 0.140 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.885 -2.229 -2.041 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.711 -3.093 -0.162 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.849 -2.698 -1.454 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -7.329 -1.814 -3.756 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -9.067 -1.975 -3.486 1.00 0.00 H new ATOM 32 N CYS A 3 -1.986 -2.456 2.244 1.00 0.00 N ATOM 33 CA CYS A 3 -0.860 -1.705 1.779 1.00 0.00 C ATOM 34 C CYS A 3 -0.205 -2.467 0.650 1.00 0.00 C ATOM 35 O CYS A 3 -0.357 -3.690 0.554 1.00 0.00 O ATOM 36 CB CYS A 3 0.140 -1.469 2.926 1.00 0.00 C ATOM 37 SG CYS A 3 -0.542 -0.566 4.370 1.00 0.00 S ATOM 0 H CYS A 3 -1.788 -3.443 2.411 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.189 -0.730 1.420 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.517 -2.434 3.264 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.992 -0.912 2.537 1.00 0.00 H new ATOM 42 N THR A 4 0.454 -1.764 -0.231 1.00 0.00 N ATOM 43 CA THR A 4 1.148 -2.381 -1.325 1.00 0.00 C ATOM 44 C THR A 4 2.387 -3.125 -0.830 1.00 0.00 C ATOM 45 O THR A 4 2.983 -2.758 0.200 1.00 0.00 O ATOM 46 CB THR A 4 1.560 -1.320 -2.368 1.00 0.00 C ATOM 47 OG1 THR A 4 2.263 -0.235 -1.713 1.00 0.00 O ATOM 48 CG2 THR A 4 0.338 -0.777 -3.097 1.00 0.00 C ATOM 0 H THR A 4 0.524 -0.747 -0.209 1.00 0.00 H new ATOM 0 HA THR A 4 0.472 -3.098 -1.792 1.00 0.00 H new ATOM 0 HB THR A 4 2.218 -1.791 -3.099 1.00 0.00 H new ATOM 0 HG1 THR A 4 3.229 -0.377 -1.792 1.00 0.00 H new ATOM 0 HG21 THR A 4 0.652 -0.031 -3.827 1.00 0.00 H new ATOM 0 HG22 THR A 4 -0.173 -1.593 -3.608 1.00 0.00 H new ATOM 0 HG23 THR A 4 -0.341 -0.318 -2.378 1.00 0.00 H new ATOM 56 N LYS A 5 2.746 -4.181 -1.523 1.00 0.00 N ATOM 57 CA LYS A 5 3.961 -4.921 -1.229 1.00 0.00 C ATOM 58 C LYS A 5 5.151 -4.142 -1.773 1.00 0.00 C ATOM 59 O LYS A 5 6.279 -4.236 -1.265 1.00 0.00 O ATOM 60 CB LYS A 5 3.897 -6.313 -1.859 1.00 0.00 C ATOM 61 CG LYS A 5 2.775 -7.185 -1.300 1.00 0.00 C ATOM 62 CD LYS A 5 2.601 -8.529 -2.038 1.00 0.00 C ATOM 63 CE LYS A 5 3.773 -9.521 -1.869 1.00 0.00 C ATOM 64 NZ LYS A 5 5.017 -9.123 -2.580 1.00 0.00 N ATOM 0 H LYS A 5 2.208 -4.554 -2.305 1.00 0.00 H new ATOM 0 HA LYS A 5 4.068 -5.044 -0.151 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.764 -6.210 -2.936 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.850 -6.818 -1.703 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.973 -7.383 -0.247 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.838 -6.630 -1.350 1.00 0.00 H new ATOM 0 HD2 LYS A 5 1.687 -9.006 -1.684 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.465 -8.328 -3.101 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.993 -9.628 -0.807 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.460 -10.501 -2.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.439 -9.958 -3.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 4.791 -8.412 -3.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 5.692 -8.721 -1.899 1.00 0.00 H new ATOM 78 N SER A 6 4.881 -3.369 -2.796 1.00 0.00 N ATOM 79 CA SER A 6 5.842 -2.504 -3.392 1.00 0.00 C ATOM 80 C SER A 6 6.073 -1.284 -2.500 1.00 0.00 C ATOM 81 O SER A 6 5.114 -0.687 -1.972 1.00 0.00 O ATOM 82 CB SER A 6 5.344 -2.099 -4.774 1.00 0.00 C ATOM 83 OG SER A 6 3.975 -1.697 -4.710 1.00 0.00 O ATOM 0 H SER A 6 3.963 -3.330 -3.240 1.00 0.00 H new ATOM 0 HA SER A 6 6.798 -3.017 -3.499 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.952 -1.282 -5.162 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.453 -2.934 -5.466 1.00 0.00 H new ATOM 0 HG SER A 6 3.668 -1.438 -5.604 1.00 0.00 H new ATOM 89 N ILE A 7 7.319 -0.958 -2.280 1.00 0.00 N ATOM 90 CA ILE A 7 7.688 0.183 -1.468 1.00 0.00 C ATOM 91 C ILE A 7 7.779 1.427 -2.349 1.00 0.00 C ATOM 92 O ILE A 7 8.146 1.321 -3.525 1.00 0.00 O ATOM 93 CB ILE A 7 9.034 -0.053 -0.720 1.00 0.00 C ATOM 94 CG1 ILE A 7 10.154 -0.447 -1.709 1.00 0.00 C ATOM 95 CG2 ILE A 7 8.860 -1.108 0.370 1.00 0.00 C ATOM 96 CD1 ILE A 7 11.509 -0.668 -1.071 1.00 0.00 C ATOM 0 H ILE A 7 8.113 -1.475 -2.658 1.00 0.00 H new ATOM 0 HA ILE A 7 6.917 0.327 -0.711 1.00 0.00 H new ATOM 0 HB ILE A 7 9.332 0.881 -0.243 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.858 -1.359 -2.228 1.00 0.00 H new ATOM 0 HG13 ILE A 7 10.245 0.334 -2.464 1.00 0.00 H new ATOM 0 HG21 ILE A 7 9.809 -1.261 0.883 1.00 0.00 H new ATOM 0 HG22 ILE A 7 8.111 -0.771 1.086 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.535 -2.046 -0.080 1.00 0.00 H new ATOM 0 HD11 ILE A 7 12.233 -0.941 -1.839 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.832 0.248 -0.577 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.439 -1.471 -0.337 1.00 0.00 H new ATOM 108 N PRO A 8 7.422 2.612 -1.838 1.00 0.00 N ATOM 109 CA PRO A 8 6.935 2.809 -0.464 1.00 0.00 C ATOM 110 C PRO A 8 5.483 2.335 -0.292 1.00 0.00 C ATOM 111 O PRO A 8 4.671 2.449 -1.225 1.00 0.00 O ATOM 112 CB PRO A 8 7.032 4.335 -0.259 1.00 0.00 C ATOM 113 CG PRO A 8 7.745 4.854 -1.464 1.00 0.00 C ATOM 114 CD PRO A 8 7.463 3.877 -2.558 1.00 0.00 C ATOM 0 HA PRO A 8 7.513 2.235 0.260 1.00 0.00 H new ATOM 0 HB2 PRO A 8 6.042 4.782 -0.165 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.578 4.575 0.654 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.391 5.850 -1.729 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.816 4.935 -1.279 1.00 0.00 H new ATOM 0 HD2 PRO A 8 6.520 4.090 -3.061 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.240 3.886 -3.322 1.00 0.00 H new ATOM 122 N PRO A 9 5.146 1.799 0.899 1.00 0.00 N ATOM 123 CA PRO A 9 3.824 1.237 1.189 1.00 0.00 C ATOM 124 C PRO A 9 2.679 2.216 0.966 1.00 0.00 C ATOM 125 O PRO A 9 2.529 3.203 1.683 1.00 0.00 O ATOM 126 CB PRO A 9 3.900 0.829 2.673 1.00 0.00 C ATOM 127 CG PRO A 9 5.078 1.562 3.216 1.00 0.00 C ATOM 128 CD PRO A 9 6.036 1.708 2.075 1.00 0.00 C ATOM 0 HA PRO A 9 3.607 0.408 0.515 1.00 0.00 H new ATOM 0 HB2 PRO A 9 2.988 1.100 3.204 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.022 -0.249 2.780 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.785 2.537 3.606 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.533 1.013 4.040 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.656 2.598 2.181 1.00 0.00 H new ATOM 0 HD3 PRO A 9 6.711 0.855 2.004 1.00 0.00 H new ATOM 136 N ARG A 10 1.910 1.956 -0.046 1.00 0.00 N ATOM 137 CA ARG A 10 0.741 2.724 -0.346 1.00 0.00 C ATOM 138 C ARG A 10 -0.411 2.033 0.335 1.00 0.00 C ATOM 139 O ARG A 10 -0.734 0.892 0.004 1.00 0.00 O ATOM 140 CB ARG A 10 0.544 2.771 -1.858 1.00 0.00 C ATOM 141 CG ARG A 10 -0.679 3.524 -2.336 1.00 0.00 C ATOM 142 CD ARG A 10 -0.725 3.509 -3.846 1.00 0.00 C ATOM 143 NE ARG A 10 -1.887 4.196 -4.407 1.00 0.00 N ATOM 144 CZ ARG A 10 -2.122 4.310 -5.725 1.00 0.00 C ATOM 145 NH1 ARG A 10 -1.252 3.799 -6.607 1.00 0.00 N ATOM 146 NH2 ARG A 10 -3.215 4.927 -6.160 1.00 0.00 N ATOM 0 H ARG A 10 2.080 1.191 -0.698 1.00 0.00 H new ATOM 0 HA ARG A 10 0.823 3.753 0.005 1.00 0.00 H new ATOM 0 HB2 ARG A 10 1.427 3.226 -2.307 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.487 1.748 -2.231 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.582 3.067 -1.930 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -0.651 4.551 -1.973 1.00 0.00 H new ATOM 0 HD2 ARG A 10 0.182 3.974 -4.233 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -0.725 2.475 -4.190 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.558 4.613 -3.761 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -0.412 3.324 -6.278 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.430 3.885 -7.608 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -3.880 5.317 -5.492 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.389 5.011 -7.162 1.00 0.00 H new ATOM 160 N CYS A 11 -0.975 2.673 1.314 1.00 0.00 N ATOM 161 CA CYS A 11 -2.006 2.061 2.104 1.00 0.00 C ATOM 162 C CYS A 11 -3.359 2.650 1.802 1.00 0.00 C ATOM 163 O CYS A 11 -3.492 3.851 1.566 1.00 0.00 O ATOM 164 CB CYS A 11 -1.666 2.161 3.587 1.00 0.00 C ATOM 165 SG CYS A 11 -0.064 1.381 4.027 1.00 0.00 S ATOM 0 H CYS A 11 -0.738 3.626 1.588 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.057 1.005 1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.640 3.212 3.875 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.461 1.691 4.166 1.00 0.00 H new ATOM 170 N PHE A 12 -4.339 1.799 1.777 1.00 0.00 N ATOM 171 CA PHE A 12 -5.691 2.168 1.495 1.00 0.00 C ATOM 172 C PHE A 12 -6.525 2.005 2.770 1.00 0.00 C ATOM 173 O PHE A 12 -6.230 1.114 3.587 1.00 0.00 O ATOM 174 CB PHE A 12 -6.239 1.300 0.350 1.00 0.00 C ATOM 175 CG PHE A 12 -5.486 1.456 -0.950 1.00 0.00 C ATOM 176 CD1 PHE A 12 -5.883 2.395 -1.882 1.00 0.00 C ATOM 177 CD2 PHE A 12 -4.381 0.665 -1.234 1.00 0.00 C ATOM 178 CE1 PHE A 12 -5.199 2.547 -3.070 1.00 0.00 C ATOM 179 CE2 PHE A 12 -3.693 0.813 -2.419 1.00 0.00 C ATOM 180 CZ PHE A 12 -4.103 1.756 -3.339 1.00 0.00 C ATOM 0 H PHE A 12 -4.216 0.803 1.957 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.742 3.209 1.176 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.208 0.254 0.653 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -7.286 1.553 0.185 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -6.741 3.019 -1.678 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -4.057 -0.075 -0.518 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.522 3.285 -3.789 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.834 0.192 -2.627 1.00 0.00 H new ATOM 0 HZ PHE A 12 -3.566 1.874 -4.268 1.00 0.00 H new ATOM 190 N PRO A 13 -7.592 2.838 2.947 1.00 0.00 N ATOM 191 CA PRO A 13 -8.418 2.896 4.189 1.00 0.00 C ATOM 192 C PRO A 13 -9.121 1.584 4.580 1.00 0.00 C ATOM 193 O PRO A 13 -9.731 1.489 5.657 1.00 0.00 O ATOM 194 CB PRO A 13 -9.461 3.972 3.883 1.00 0.00 C ATOM 195 CG PRO A 13 -8.876 4.768 2.773 1.00 0.00 C ATOM 196 CD PRO A 13 -8.079 3.811 1.952 1.00 0.00 C ATOM 0 HA PRO A 13 -7.775 3.102 5.044 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.413 3.528 3.592 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.654 4.595 4.757 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.658 5.237 2.175 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -8.246 5.570 3.158 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -8.689 3.332 1.186 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -7.256 4.309 1.439 1.00 0.00 H new ATOM 204 N ASP A 14 -9.051 0.584 3.732 1.00 0.00 N ATOM 205 CA ASP A 14 -9.642 -0.709 4.042 1.00 0.00 C ATOM 206 C ASP A 14 -8.640 -1.568 4.798 1.00 0.00 C ATOM 207 O ASP A 14 -8.949 -2.684 5.230 1.00 0.00 O ATOM 208 CB ASP A 14 -10.135 -1.423 2.785 1.00 0.00 C ATOM 209 CG ASP A 14 -9.027 -1.823 1.860 1.00 0.00 C ATOM 210 OD1 ASP A 14 -8.872 -3.036 1.586 1.00 0.00 O ATOM 211 OD2 ASP A 14 -8.315 -0.941 1.369 1.00 0.00 O ATOM 0 H ASP A 14 -8.593 0.635 2.822 1.00 0.00 H new ATOM 0 HA ASP A 14 -10.513 -0.540 4.675 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.695 -2.312 3.076 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -10.827 -0.770 2.252 1.00 0.00 H new TER 216 ASP A 14