USER MOD reduce.3.24.130724 H: found=0, std=0, add=104, rem=0, adj=3 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+ 159:sc= -0.759 (180deg=-0.905) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.282 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -34:sc= 0.839 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.129 14.733 4.433 1.00 0.00 N ATOM 2 CA GLY A 1 5.517 13.300 4.317 1.00 0.00 C ATOM 3 C GLY A 1 4.274 12.421 4.468 1.00 0.00 C ATOM 4 O GLY A 1 4.357 11.270 4.845 1.00 0.00 O ATOM 0 H2 GLY A 1 5.964 15.299 4.686 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.990 13.117 3.352 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.249 13.047 5.084 1.00 0.00 H new ATOM 8 N ARG A 2 3.119 12.955 4.175 1.00 0.00 N ATOM 9 CA ARG A 2 1.871 12.150 4.302 1.00 0.00 C ATOM 10 C ARG A 2 1.255 11.909 2.921 1.00 0.00 C ATOM 11 O ARG A 2 1.157 12.806 2.109 1.00 0.00 O ATOM 12 CB ARG A 2 0.938 12.999 5.165 1.00 0.00 C ATOM 13 CG ARG A 2 -0.392 12.266 5.351 1.00 0.00 C ATOM 14 CD ARG A 2 -0.185 11.059 6.269 1.00 0.00 C ATOM 15 NE ARG A 2 -1.508 10.374 6.301 1.00 0.00 N ATOM 16 CZ ARG A 2 -2.409 10.735 7.173 1.00 0.00 C ATOM 17 NH1 ARG A 2 -3.492 11.346 6.777 1.00 0.00 N ATOM 18 NH2 ARG A 2 -2.228 10.486 8.441 1.00 0.00 N ATOM 0 H ARG A 2 2.986 13.914 3.853 1.00 0.00 H new ATOM 0 HA ARG A 2 2.054 11.170 4.743 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.397 13.193 6.134 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.769 13.967 4.693 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.134 12.940 5.780 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.778 11.940 4.385 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.593 10.399 5.885 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.124 11.369 7.267 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.709 9.623 5.641 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.634 11.541 5.786 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.196 11.628 7.458 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.382 10.009 8.751 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.933 10.769 9.122 1.00 0.00 H new ATOM 32 N CYS A 3 0.837 10.702 2.650 1.00 0.00 N ATOM 33 CA CYS A 3 0.228 10.405 1.322 1.00 0.00 C ATOM 34 C CYS A 3 -1.153 9.771 1.504 1.00 0.00 C ATOM 35 O CYS A 3 -1.437 9.157 2.513 1.00 0.00 O ATOM 36 CB CYS A 3 1.189 9.418 0.658 1.00 0.00 C ATOM 37 SG CYS A 3 2.733 10.265 0.243 1.00 0.00 S ATOM 0 H CYS A 3 0.891 9.910 3.290 1.00 0.00 H new ATOM 0 HA CYS A 3 0.088 11.303 0.721 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.389 8.582 1.328 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.736 9.003 -0.242 1.00 0.00 H new ATOM 42 N THR A 4 -2.015 9.914 0.534 1.00 0.00 N ATOM 43 CA THR A 4 -3.378 9.320 0.653 1.00 0.00 C ATOM 44 C THR A 4 -3.558 8.202 -0.379 1.00 0.00 C ATOM 45 O THR A 4 -2.740 8.017 -1.257 1.00 0.00 O ATOM 46 CB THR A 4 -4.340 10.475 0.367 1.00 0.00 C ATOM 47 OG1 THR A 4 -4.197 10.883 -0.986 1.00 0.00 O ATOM 48 CG2 THR A 4 -4.020 11.648 1.293 1.00 0.00 C ATOM 0 H THR A 4 -1.835 10.416 -0.335 1.00 0.00 H new ATOM 0 HA THR A 4 -3.553 8.878 1.634 1.00 0.00 H new ATOM 0 HB THR A 4 -5.365 10.148 0.541 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.813 11.622 -1.172 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.706 12.470 1.089 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.130 11.333 2.331 1.00 0.00 H new ATOM 0 HG23 THR A 4 -2.996 11.978 1.121 1.00 0.00 H new ATOM 56 N LYS A 5 -4.624 7.457 -0.278 1.00 0.00 N ATOM 57 CA LYS A 5 -4.856 6.352 -1.253 1.00 0.00 C ATOM 58 C LYS A 5 -5.415 6.912 -2.563 1.00 0.00 C ATOM 59 O LYS A 5 -5.950 8.008 -2.536 1.00 0.00 O ATOM 60 CB LYS A 5 -5.881 5.438 -0.580 1.00 0.00 C ATOM 61 CG LYS A 5 -5.258 4.805 0.666 1.00 0.00 C ATOM 62 CD LYS A 5 -6.238 3.795 1.268 1.00 0.00 C ATOM 63 CE LYS A 5 -5.660 3.240 2.572 1.00 0.00 C ATOM 64 NZ LYS A 5 -6.324 4.029 3.649 1.00 0.00 N ATOM 65 OXT LYS A 5 -5.299 6.234 -3.571 1.00 0.00 O ATOM 0 H LYS A 5 -5.344 7.565 0.436 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.937 5.821 -1.501 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.769 6.008 -0.306 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -6.203 4.661 -1.274 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.322 4.310 0.407 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.018 5.576 1.398 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.199 4.273 1.458 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -6.419 2.983 0.563 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.869 2.175 2.676 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.577 3.357 2.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.980 3.708 4.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -6.102 5.038 3.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -7.354 3.892 3.595 1.00 0.00 H new ATOM 79 N SER A 6 -10.936 6.001 -9.685 1.00 0.00 N ATOM 80 CA SER A 6 -10.508 6.926 -8.596 1.00 0.00 C ATOM 81 C SER A 6 -9.368 7.826 -9.085 1.00 0.00 C ATOM 82 O SER A 6 -8.933 7.733 -10.216 1.00 0.00 O ATOM 83 CB SER A 6 -10.024 6.015 -7.468 1.00 0.00 C ATOM 84 OG SER A 6 -9.489 4.821 -8.020 1.00 0.00 O ATOM 0 HA SER A 6 -11.315 7.582 -8.271 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.266 6.525 -6.874 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.850 5.780 -6.797 1.00 0.00 H new ATOM 0 HG SER A 6 -9.991 4.580 -8.826 1.00 0.00 H new ATOM 92 N ILE A 7 -8.882 8.694 -8.241 1.00 0.00 N ATOM 93 CA ILE A 7 -7.771 9.598 -8.658 1.00 0.00 C ATOM 94 C ILE A 7 -6.444 9.116 -8.060 1.00 0.00 C ATOM 95 O ILE A 7 -6.435 8.362 -7.108 1.00 0.00 O ATOM 96 CB ILE A 7 -8.146 10.971 -8.098 1.00 0.00 C ATOM 97 CG1 ILE A 7 -8.465 10.843 -6.607 1.00 0.00 C ATOM 98 CG2 ILE A 7 -9.374 11.505 -8.838 1.00 0.00 C ATOM 99 CD1 ILE A 7 -8.073 12.136 -5.890 1.00 0.00 C ATOM 0 H ILE A 7 -9.205 8.817 -7.281 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.641 9.622 -9.740 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.312 11.660 -8.234 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.528 10.645 -6.467 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -7.924 9.999 -6.179 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -9.642 12.484 -8.439 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -9.148 11.595 -9.900 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -10.208 10.817 -8.702 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -8.300 12.046 -4.828 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -7.006 12.314 -6.019 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -8.634 12.970 -6.311 1.00 0.00 H new ATOM 111 N PRO A 8 -5.358 9.570 -8.639 1.00 0.00 N ATOM 112 CA PRO A 8 -4.014 9.179 -8.153 1.00 0.00 C ATOM 113 C PRO A 8 -3.810 9.639 -6.704 1.00 0.00 C ATOM 114 O PRO A 8 -4.385 10.624 -6.284 1.00 0.00 O ATOM 115 CB PRO A 8 -3.080 9.929 -9.106 1.00 0.00 C ATOM 116 CG PRO A 8 -3.933 10.729 -10.111 1.00 0.00 C ATOM 117 CD PRO A 8 -5.417 10.490 -9.800 1.00 0.00 C ATOM 0 HA PRO A 8 -3.846 8.102 -8.147 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.429 10.600 -8.546 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.435 9.226 -9.634 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.699 11.791 -10.043 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.706 10.418 -11.131 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -5.935 11.418 -9.557 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.942 10.044 -10.645 1.00 0.00 H new ATOM 125 N PRO A 9 -2.995 8.910 -5.982 1.00 0.00 N ATOM 126 CA PRO A 9 -2.714 9.251 -4.567 1.00 0.00 C ATOM 127 C PRO A 9 -2.067 10.635 -4.466 1.00 0.00 C ATOM 128 O PRO A 9 -1.369 11.071 -5.360 1.00 0.00 O ATOM 129 CB PRO A 9 -1.735 8.152 -4.143 1.00 0.00 C ATOM 130 CG PRO A 9 -1.491 7.215 -5.343 1.00 0.00 C ATOM 131 CD PRO A 9 -2.313 7.714 -6.537 1.00 0.00 C ATOM 0 HA PRO A 9 -3.606 9.296 -3.942 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.795 8.592 -3.810 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.140 7.590 -3.301 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -0.431 7.195 -5.597 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.777 6.194 -5.089 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -1.680 7.966 -7.388 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.025 6.964 -6.881 1.00 0.00 H new ATOM 139 N ILE A 10 -2.292 11.327 -3.384 1.00 0.00 N ATOM 140 CA ILE A 10 -1.689 12.682 -3.226 1.00 0.00 C ATOM 141 C ILE A 10 -0.785 12.718 -1.991 1.00 0.00 C ATOM 142 O ILE A 10 -1.130 12.210 -0.943 1.00 0.00 O ATOM 143 CB ILE A 10 -2.878 13.627 -3.047 1.00 0.00 C ATOM 144 CG1 ILE A 10 -3.818 13.495 -4.248 1.00 0.00 C ATOM 145 CG2 ILE A 10 -2.374 15.068 -2.949 1.00 0.00 C ATOM 146 CD1 ILE A 10 -5.052 14.374 -4.028 1.00 0.00 C ATOM 0 H ILE A 10 -2.867 11.014 -2.602 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.072 12.961 -4.080 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.415 13.368 -2.135 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.303 13.794 -5.161 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.117 12.455 -4.377 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.221 15.742 -2.821 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.704 15.162 -2.094 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.837 15.329 -3.861 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.722 14.281 -4.883 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.570 14.054 -3.124 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.744 15.414 -3.921 1.00 0.00 H new ATOM 158 N CYS A 11 0.371 13.312 -2.107 1.00 0.00 N ATOM 159 CA CYS A 11 1.295 13.379 -0.939 1.00 0.00 C ATOM 160 C CYS A 11 1.502 14.833 -0.509 1.00 0.00 C ATOM 161 O CYS A 11 1.487 15.739 -1.319 1.00 0.00 O ATOM 162 CB CYS A 11 2.609 12.776 -1.439 1.00 0.00 C ATOM 163 SG CYS A 11 2.421 10.984 -1.618 1.00 0.00 S ATOM 0 H CYS A 11 0.716 13.754 -2.959 1.00 0.00 H new ATOM 0 HA CYS A 11 0.904 12.845 -0.073 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.885 13.221 -2.395 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.414 13.000 -0.739 1.00 0.00 H new ATOM 168 N PHE A 12 1.694 15.065 0.760 1.00 0.00 N ATOM 169 CA PHE A 12 1.902 16.461 1.242 1.00 0.00 C ATOM 170 C PHE A 12 3.360 16.662 1.670 1.00 0.00 C ATOM 171 O PHE A 12 4.073 15.704 1.902 1.00 0.00 O ATOM 172 CB PHE A 12 0.965 16.608 2.442 1.00 0.00 C ATOM 173 CG PHE A 12 -0.435 16.213 2.039 1.00 0.00 C ATOM 174 CD1 PHE A 12 -0.977 16.684 0.837 1.00 0.00 C ATOM 175 CD2 PHE A 12 -1.193 15.377 2.868 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.275 16.318 0.463 1.00 0.00 C ATOM 177 CE2 PHE A 12 -2.491 15.011 2.494 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.033 15.481 1.292 1.00 0.00 C ATOM 0 H PHE A 12 1.716 14.348 1.485 1.00 0.00 H new ATOM 0 HA PHE A 12 1.694 17.201 0.469 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.309 15.981 3.264 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.975 17.637 2.801 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.393 17.330 0.198 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.776 15.015 3.796 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.692 16.681 -0.465 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.075 14.365 3.133 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.035 15.199 1.004 1.00 0.00 H new ATOM 188 N PRO A 13 3.763 17.906 1.762 1.00 0.00 N ATOM 189 CA PRO A 13 5.151 18.232 2.165 1.00 0.00 C ATOM 190 C PRO A 13 5.439 17.704 3.575 1.00 0.00 C ATOM 191 O PRO A 13 6.571 17.668 4.015 1.00 0.00 O ATOM 192 CB PRO A 13 5.160 19.763 2.138 1.00 0.00 C ATOM 193 CG PRO A 13 3.764 20.260 1.716 1.00 0.00 C ATOM 194 CD PRO A 13 2.859 19.045 1.470 1.00 0.00 C ATOM 0 HA PRO A 13 5.910 17.787 1.521 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.420 20.156 3.121 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.916 20.124 1.441 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.339 20.896 2.493 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.836 20.866 0.813 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.987 19.049 2.125 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.488 19.016 0.445 1.00 0.00 H new ATOM 202 N ASP A 14 4.423 17.294 4.284 1.00 0.00 N ATOM 203 CA ASP A 14 4.639 16.769 5.662 1.00 0.00 C ATOM 204 C ASP A 14 5.042 15.293 5.610 1.00 0.00 C ATOM 205 O ASP A 14 5.272 14.665 6.624 1.00 0.00 O ATOM 206 CB ASP A 14 3.291 16.932 6.365 1.00 0.00 C ATOM 207 CG ASP A 14 2.230 16.114 5.627 1.00 0.00 C ATOM 208 OD1 ASP A 14 2.605 15.319 4.781 1.00 0.00 O ATOM 209 OD2 ASP A 14 1.059 16.298 5.919 1.00 0.00 O ATOM 0 H ASP A 14 3.453 17.300 3.969 1.00 0.00 H new ATOM 0 HA ASP A 14 5.437 17.297 6.184 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.366 16.600 7.401 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.005 17.984 6.387 1.00 0.00 H new