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+ 150:sc= -1.79! (180deg=-2.19!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.364 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 26:sc= 0.496 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.096 14.764 4.388 1.00 0.00 N ATOM 2 CA GLY A 1 5.721 13.418 4.252 1.00 0.00 C ATOM 3 C GLY A 1 4.641 12.340 4.363 1.00 0.00 C ATOM 4 O GLY A 1 4.914 11.207 4.706 1.00 0.00 O ATOM 0 H2 GLY A 1 5.780 15.423 4.812 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.232 13.338 3.293 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.474 13.275 5.027 1.00 0.00 H new ATOM 8 N ARG A 2 3.415 12.684 4.075 1.00 0.00 N ATOM 9 CA ARG A 2 2.318 11.677 4.164 1.00 0.00 C ATOM 10 C ARG A 2 1.493 11.678 2.875 1.00 0.00 C ATOM 11 O ARG A 2 1.282 12.706 2.262 1.00 0.00 O ATOM 12 CB ARG A 2 1.463 12.128 5.349 1.00 0.00 C ATOM 13 CG ARG A 2 2.256 11.954 6.646 1.00 0.00 C ATOM 14 CD ARG A 2 1.355 12.271 7.841 1.00 0.00 C ATOM 15 NE ARG A 2 0.418 11.115 7.929 1.00 0.00 N ATOM 16 CZ ARG A 2 -0.393 11.009 8.946 1.00 0.00 C ATOM 17 NH1 ARG A 2 -0.176 11.704 10.029 1.00 0.00 N ATOM 18 NH2 ARG A 2 -1.422 10.208 8.879 1.00 0.00 N ATOM 0 H ARG A 2 3.125 13.617 3.782 1.00 0.00 H new ATOM 0 HA ARG A 2 2.697 10.664 4.297 1.00 0.00 H new ATOM 0 HB2 ARG A 2 1.172 13.171 5.225 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.544 11.544 5.391 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.632 10.934 6.721 1.00 0.00 H new ATOM 0 HG3 ARG A 2 3.123 12.614 6.646 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.936 12.380 8.757 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.816 13.207 7.693 1.00 0.00 H new ATOM 0 HE ARG A 2 0.411 10.407 7.195 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.628 12.330 10.081 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.810 11.621 10.824 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -1.592 9.665 8.032 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.056 10.125 9.674 1.00 0.00 H new ATOM 32 N CYS A 3 1.025 10.533 2.458 1.00 0.00 N ATOM 33 CA CYS A 3 0.214 10.470 1.208 1.00 0.00 C ATOM 34 C CYS A 3 -1.159 9.860 1.499 1.00 0.00 C ATOM 35 O CYS A 3 -1.348 9.172 2.483 1.00 0.00 O ATOM 36 CB CYS A 3 1.012 9.570 0.264 1.00 0.00 C ATOM 37 SG CYS A 3 2.630 10.315 -0.055 1.00 0.00 S ATOM 0 H CYS A 3 1.169 9.639 2.928 1.00 0.00 H new ATOM 0 HA CYS A 3 0.038 11.456 0.779 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.136 8.581 0.705 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.470 9.436 -0.672 1.00 0.00 H new ATOM 42 N THR A 4 -2.120 10.105 0.651 1.00 0.00 N ATOM 43 CA THR A 4 -3.480 9.539 0.880 1.00 0.00 C ATOM 44 C THR A 4 -3.561 8.115 0.322 1.00 0.00 C ATOM 45 O THR A 4 -2.702 7.678 -0.418 1.00 0.00 O ATOM 46 CB THR A 4 -4.429 10.467 0.121 1.00 0.00 C ATOM 47 OG1 THR A 4 -4.191 10.348 -1.274 1.00 0.00 O ATOM 48 CG2 THR A 4 -4.191 11.913 0.560 1.00 0.00 C ATOM 0 H THR A 4 -2.022 10.673 -0.191 1.00 0.00 H new ATOM 0 HA THR A 4 -3.729 9.480 1.939 1.00 0.00 H new ATOM 0 HB THR A 4 -5.460 10.189 0.338 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.800 10.941 -1.762 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.868 12.574 0.018 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.375 12.003 1.631 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.160 12.194 0.344 1.00 0.00 H new ATOM 56 N LYS A 5 -4.588 7.389 0.671 1.00 0.00 N ATOM 57 CA LYS A 5 -4.722 5.994 0.159 1.00 0.00 C ATOM 58 C LYS A 5 -5.621 5.970 -1.080 1.00 0.00 C ATOM 59 O LYS A 5 -6.829 5.959 -0.911 1.00 0.00 O ATOM 60 CB LYS A 5 -5.367 5.213 1.305 1.00 0.00 C ATOM 61 CG LYS A 5 -4.438 5.230 2.520 1.00 0.00 C ATOM 62 CD LYS A 5 -5.018 4.337 3.619 1.00 0.00 C ATOM 63 CE LYS A 5 -4.182 4.485 4.891 1.00 0.00 C ATOM 64 NZ LYS A 5 -4.859 5.560 5.670 1.00 0.00 N ATOM 65 OXT LYS A 5 -5.085 5.962 -2.176 1.00 0.00 O ATOM 0 H LYS A 5 -5.339 7.700 1.287 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.763 5.568 -0.136 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.330 5.654 1.564 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.560 4.186 0.996 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.446 4.879 2.237 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.322 6.249 2.888 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.054 4.613 3.818 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.022 3.297 3.293 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.148 3.551 5.453 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.152 4.755 4.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.344 5.721 6.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.870 6.438 5.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.836 5.272 5.883 1.00 0.00 H new ATOM 79 N SER A 6 -10.195 5.949 -9.134 1.00 5.00 N ATOM 80 CA SER A 6 -10.313 7.413 -8.874 1.00 5.00 C ATOM 81 C SER A 6 -8.986 8.113 -9.180 1.00 5.00 C ATOM 82 O SER A 6 -8.056 7.511 -9.678 1.00 5.00 O ATOM 83 CB SER A 6 -10.647 7.525 -7.386 1.00 5.00 C ATOM 84 OG SER A 6 -11.708 6.636 -7.071 1.00 5.00 O ATOM 0 HA SER A 6 -11.072 7.884 -9.499 1.00 5.00 H new ATOM 0 HB2 SER A 6 -9.769 7.287 -6.786 1.00 5.00 H new ATOM 0 HB3 SER A 6 -10.931 8.549 -7.142 1.00 5.00 H new ATOM 0 HG SER A 6 -11.712 5.892 -7.709 1.00 5.00 H new ATOM 92 N ILE A 7 -8.892 9.381 -8.888 1.00 5.00 N ATOM 93 CA ILE A 7 -7.625 10.118 -9.163 1.00 5.00 C ATOM 94 C ILE A 7 -6.454 9.450 -8.433 1.00 5.00 C ATOM 95 O ILE A 7 -6.652 8.763 -7.450 1.00 5.00 O ATOM 96 CB ILE A 7 -7.861 11.528 -8.620 1.00 5.00 C ATOM 97 CG1 ILE A 7 -8.482 11.440 -7.224 1.00 5.00 C ATOM 98 CG2 ILE A 7 -8.810 12.282 -9.554 1.00 5.00 C ATOM 99 CD1 ILE A 7 -8.058 12.657 -6.400 1.00 5.00 C ATOM 0 H ILE A 7 -9.637 9.939 -8.471 1.00 5.00 H new ATOM 0 HA ILE A 7 -7.374 10.126 -10.224 1.00 5.00 H new ATOM 0 HB ILE A 7 -6.911 12.059 -8.562 1.00 5.00 H new ATOM 0 HG12 ILE A 7 -9.569 11.399 -7.300 1.00 5.00 H new ATOM 0 HG13 ILE A 7 -8.162 10.523 -6.729 1.00 5.00 H new ATOM 0 HG21 ILE A 7 -8.979 13.287 -9.167 1.00 5.00 H new ATOM 0 HG22 ILE A 7 -8.368 12.345 -10.548 1.00 5.00 H new ATOM 0 HG23 ILE A 7 -9.760 11.752 -9.613 1.00 5.00 H new ATOM 0 HD11 ILE A 7 -8.500 12.595 -5.406 1.00 5.00 H new ATOM 0 HD12 ILE A 7 -6.972 12.677 -6.314 1.00 5.00 H new ATOM 0 HD13 ILE A 7 -8.400 13.567 -6.893 1.00 5.00 H new ATOM 111 N PRO A 8 -5.264 9.672 -8.938 1.00 5.00 N ATOM 112 CA PRO A 8 -4.052 9.081 -8.323 1.00 5.00 C ATOM 113 C PRO A 8 -3.878 9.585 -6.884 1.00 5.00 C ATOM 114 O PRO A 8 -4.444 10.593 -6.511 1.00 5.00 O ATOM 115 CB PRO A 8 -2.930 9.600 -9.227 1.00 5.00 C ATOM 116 CG PRO A 8 -3.549 10.475 -10.335 1.00 5.00 C ATOM 117 CD PRO A 8 -5.070 10.518 -10.140 1.00 5.00 C ATOM 0 HA PRO A 8 -4.081 7.994 -8.254 1.00 5.00 H new ATOM 0 HB2 PRO A 8 -2.214 10.179 -8.645 1.00 5.00 H new ATOM 0 HB3 PRO A 8 -2.383 8.766 -9.666 1.00 5.00 H new ATOM 0 HG2 PRO A 8 -3.135 11.483 -10.296 1.00 5.00 H new ATOM 0 HG3 PRO A 8 -3.306 10.069 -11.317 1.00 5.00 H new ATOM 0 HD2 PRO A 8 -5.430 11.535 -9.983 1.00 5.00 H new ATOM 0 HD3 PRO A 8 -5.601 10.122 -11.005 1.00 5.00 H new ATOM 125 N PRO A 9 -3.097 8.863 -6.117 1.00 5.00 N ATOM 126 CA PRO A 9 -2.849 9.244 -4.707 1.00 5.00 C ATOM 127 C PRO A 9 -2.176 10.618 -4.632 1.00 5.00 C ATOM 128 O PRO A 9 -1.453 11.016 -5.523 1.00 5.00 O ATOM 129 CB PRO A 9 -1.904 8.141 -4.221 1.00 5.00 C ATOM 130 CG PRO A 9 -1.646 7.162 -5.383 1.00 5.00 C ATOM 131 CD PRO A 9 -2.426 7.638 -6.615 1.00 5.00 C ATOM 0 HA PRO A 9 -3.757 9.326 -4.109 1.00 5.00 H new ATOM 0 HB2 PRO A 9 -0.965 8.573 -3.876 1.00 5.00 H new ATOM 0 HB3 PRO A 9 -2.343 7.614 -3.374 1.00 5.00 H new ATOM 0 HG2 PRO A 9 -0.580 7.115 -5.607 1.00 5.00 H new ATOM 0 HG3 PRO A 9 -1.958 6.156 -5.105 1.00 5.00 H new ATOM 0 HD2 PRO A 9 -1.766 7.850 -7.456 1.00 5.00 H new ATOM 0 HD3 PRO A 9 -3.144 6.891 -6.954 1.00 5.00 H new ATOM 139 N ILE A 10 -2.410 11.346 -3.574 1.00 5.00 N ATOM 140 CA ILE A 10 -1.784 12.693 -3.443 1.00 5.00 C ATOM 141 C ILE A 10 -0.885 12.741 -2.204 1.00 5.00 C ATOM 142 O ILE A 10 -1.251 12.278 -1.142 1.00 5.00 O ATOM 143 CB ILE A 10 -2.957 13.662 -3.293 1.00 5.00 C ATOM 144 CG1 ILE A 10 -3.890 13.524 -4.497 1.00 5.00 C ATOM 145 CG2 ILE A 10 -2.428 15.096 -3.219 1.00 5.00 C ATOM 146 CD1 ILE A 10 -5.112 14.423 -4.301 1.00 5.00 C ATOM 0 H ILE A 10 -3.007 11.067 -2.795 1.00 5.00 H new ATOM 0 HA ILE A 10 -1.157 12.942 -4.299 1.00 5.00 H new ATOM 0 HB ILE A 10 -3.505 13.430 -2.380 1.00 5.00 H new ATOM 0 HG12 ILE A 10 -3.365 13.801 -5.411 1.00 5.00 H new ATOM 0 HG13 ILE A 10 -4.203 12.486 -4.611 1.00 5.00 H new ATOM 0 HG21 ILE A 10 -3.264 15.787 -3.112 1.00 5.00 H new ATOM 0 HG22 ILE A 10 -1.763 15.195 -2.361 1.00 5.00 H new ATOM 0 HG23 ILE A 10 -1.879 15.329 -4.131 1.00 5.00 H new ATOM 0 HD11 ILE A 10 -5.777 14.325 -5.159 1.00 5.00 H new ATOM 0 HD12 ILE A 10 -5.641 14.125 -3.396 1.00 5.00 H new ATOM 0 HD13 ILE A 10 -4.790 15.460 -4.209 1.00 5.00 H new ATOM 158 N CYS A 11 0.288 13.297 -2.332 1.00 0.00 N ATOM 159 CA CYS A 11 1.209 13.374 -1.161 1.00 0.00 C ATOM 160 C CYS A 11 1.332 14.822 -0.679 1.00 0.00 C ATOM 161 O CYS A 11 1.165 15.755 -1.439 1.00 0.00 O ATOM 162 CB CYS A 11 2.553 12.865 -1.680 1.00 0.00 C ATOM 163 SG CYS A 11 2.468 11.073 -1.920 1.00 0.00 S ATOM 0 H CYS A 11 0.649 13.701 -3.196 1.00 0.00 H new ATOM 0 HA CYS A 11 0.851 12.788 -0.315 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.802 13.357 -2.620 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.345 13.111 -0.972 1.00 0.00 H new ATOM 168 N PHE A 12 1.624 15.016 0.578 1.00 0.00 N ATOM 169 CA PHE A 12 1.758 16.404 1.107 1.00 0.00 C ATOM 170 C PHE A 12 3.190 16.648 1.597 1.00 0.00 C ATOM 171 O PHE A 12 3.930 15.712 1.829 1.00 0.00 O ATOM 172 CB PHE A 12 0.771 16.480 2.272 1.00 0.00 C ATOM 173 CG PHE A 12 -0.631 16.257 1.759 1.00 0.00 C ATOM 174 CD1 PHE A 12 -1.049 16.872 0.573 1.00 0.00 C ATOM 175 CD2 PHE A 12 -1.514 15.436 2.471 1.00 0.00 C ATOM 176 CE1 PHE A 12 -2.350 16.665 0.098 1.00 0.00 C ATOM 177 CE2 PHE A 12 -2.815 15.229 1.995 1.00 0.00 C ATOM 178 CZ PHE A 12 -3.233 15.844 0.809 1.00 0.00 C ATOM 0 H PHE A 12 1.776 14.274 1.262 1.00 0.00 H new ATOM 0 HA PHE A 12 1.551 17.158 0.348 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.019 15.729 3.022 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.841 17.453 2.759 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.368 17.506 0.024 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.192 14.963 3.387 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.672 17.139 -0.817 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.496 14.595 2.543 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.236 15.685 0.443 1.00 0.00 H new ATOM 188 N PRO A 13 3.538 17.904 1.742 1.00 0.00 N ATOM 189 CA PRO A 13 4.896 18.270 2.210 1.00 0.00 C ATOM 190 C PRO A 13 5.149 17.713 3.614 1.00 0.00 C ATOM 191 O PRO A 13 6.263 17.709 4.099 1.00 0.00 O ATOM 192 CB PRO A 13 4.845 19.801 2.225 1.00 0.00 C ATOM 193 CG PRO A 13 3.447 20.256 1.761 1.00 0.00 C ATOM 194 CD PRO A 13 2.601 19.015 1.447 1.00 0.00 C ATOM 0 HA PRO A 13 5.697 17.873 1.586 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.050 20.176 3.228 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.613 20.211 1.568 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.968 20.853 2.537 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.530 20.889 0.878 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.706 18.966 2.067 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.270 19.002 0.409 1.00 0.00 H new ATOM 202 N ASP A 14 4.123 17.243 4.270 1.00 0.00 N ATOM 203 CA ASP A 14 4.306 16.687 5.641 1.00 0.00 C ATOM 204 C ASP A 14 4.956 15.302 5.568 1.00 0.00 C ATOM 205 O ASP A 14 5.328 14.727 6.571 1.00 0.00 O ATOM 206 CB ASP A 14 2.895 16.587 6.220 1.00 0.00 C ATOM 207 CG ASP A 14 2.061 15.629 5.366 1.00 0.00 C ATOM 208 OD1 ASP A 14 2.633 14.986 4.502 1.00 0.00 O ATOM 209 OD2 ASP A 14 0.864 15.557 5.591 1.00 0.00 O ATOM 0 H ASP A 14 3.167 17.220 3.916 1.00 0.00 H new ATOM 0 HA ASP A 14 4.955 17.310 6.256 1.00 0.00 H new ATOM 0 HB2 ASP A 14 2.937 16.231 7.249 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.429 17.572 6.242 1.00 0.00 H new TER 214 ASP A 14