USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 109 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+ 168:sc= -0.645 (180deg=-0.748) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.651 -0.265 1.794 1.00 0.00 N ATOM 2 CA GLY A 1 -7.993 -1.258 2.605 1.00 0.00 C ATOM 3 C GLY A 1 -6.801 -1.852 1.913 1.00 0.00 C ATOM 4 O GLY A 1 -6.184 -2.794 2.413 1.00 0.00 O ATOM 0 H2 GLY A 1 -9.573 -0.029 2.214 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.678 -0.806 3.546 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.700 -2.050 2.853 1.00 0.00 H new ATOM 8 N ARG A 2 -6.463 -1.303 0.773 1.00 0.00 N ATOM 9 CA ARG A 2 -5.366 -1.805 -0.014 1.00 0.00 C ATOM 10 C ARG A 2 -4.064 -1.139 0.424 1.00 0.00 C ATOM 11 O ARG A 2 -3.743 -0.037 -0.023 1.00 0.00 O ATOM 12 CB ARG A 2 -5.636 -1.566 -1.505 1.00 0.00 C ATOM 13 CG ARG A 2 -4.626 -2.196 -2.460 1.00 0.00 C ATOM 14 CD ARG A 2 -4.598 -3.718 -2.339 1.00 0.00 C ATOM 15 NE ARG A 2 -5.914 -4.336 -2.603 1.00 0.00 N ATOM 16 CZ ARG A 2 -6.135 -5.663 -2.672 1.00 0.00 C ATOM 17 NH1 ARG A 2 -5.132 -6.520 -2.495 1.00 0.00 N ATOM 18 NH2 ARG A 2 -7.358 -6.124 -2.903 1.00 0.00 N ATOM 0 H ARG A 2 -6.939 -0.498 0.366 1.00 0.00 H new ATOM 0 HA ARG A 2 -5.269 -2.879 0.144 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -6.627 -1.952 -1.744 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.660 -0.491 -1.685 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.873 -1.918 -3.485 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.633 -1.797 -2.252 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.865 -4.120 -3.039 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.267 -3.993 -1.338 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.711 -3.714 -2.743 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.192 -6.173 -2.306 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.304 -7.524 -2.548 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.133 -5.473 -3.029 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.523 -7.129 -2.955 1.00 0.00 H new ATOM 32 N CYS A 3 -3.354 -1.775 1.328 1.00 0.00 N ATOM 33 CA CYS A 3 -2.109 -1.223 1.843 1.00 0.00 C ATOM 34 C CYS A 3 -0.910 -1.975 1.274 1.00 0.00 C ATOM 35 O CYS A 3 -0.863 -3.207 1.318 1.00 0.00 O ATOM 36 CB CYS A 3 -2.054 -1.293 3.385 1.00 0.00 C ATOM 37 SG CYS A 3 -3.382 -0.416 4.323 1.00 0.00 S ATOM 0 H CYS A 3 -3.613 -2.678 1.726 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.071 -0.178 1.534 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.074 -2.343 3.676 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.093 -0.891 3.706 1.00 0.00 H new ATOM 42 N TYR A 4 0.031 -1.251 0.720 1.00 0.00 N ATOM 43 CA TYR A 4 1.257 -1.837 0.241 1.00 0.00 C ATOM 44 C TYR A 4 2.373 -1.530 1.195 1.00 0.00 C ATOM 45 O TYR A 4 2.526 -0.386 1.646 1.00 0.00 O ATOM 46 CB TYR A 4 1.608 -1.363 -1.168 1.00 0.00 C ATOM 47 CG TYR A 4 0.691 -1.911 -2.223 1.00 0.00 C ATOM 48 CD1 TYR A 4 0.933 -3.154 -2.781 1.00 0.00 C ATOM 49 CD2 TYR A 4 -0.418 -1.203 -2.657 1.00 0.00 C ATOM 50 CE1 TYR A 4 0.104 -3.678 -3.735 1.00 0.00 C ATOM 51 CE2 TYR A 4 -1.253 -1.722 -3.617 1.00 0.00 C ATOM 52 CZ TYR A 4 -0.985 -2.961 -4.150 1.00 0.00 C ATOM 53 OH TYR A 4 -1.816 -3.484 -5.099 1.00 0.00 O ATOM 0 H TYR A 4 -0.032 -0.241 0.589 1.00 0.00 H new ATOM 0 HA TYR A 4 1.113 -2.916 0.187 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.574 -0.274 -1.197 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.632 -1.656 -1.398 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.793 -3.721 -2.457 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -0.629 -0.231 -2.236 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.308 -4.651 -4.158 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -2.113 -1.161 -3.950 1.00 0.00 H new ATOM 0 HH TYR A 4 -2.542 -2.852 -5.283 1.00 0.00 H new ATOM 63 N LYS A 5 3.132 -2.540 1.510 1.00 0.00 N ATOM 64 CA LYS A 5 4.226 -2.439 2.451 1.00 0.00 C ATOM 65 C LYS A 5 5.492 -1.987 1.717 1.00 0.00 C ATOM 66 O LYS A 5 6.480 -1.590 2.331 1.00 0.00 O ATOM 67 CB LYS A 5 4.418 -3.812 3.115 1.00 0.00 C ATOM 68 CG LYS A 5 5.387 -3.856 4.280 1.00 0.00 C ATOM 69 CD LYS A 5 5.401 -5.239 4.908 1.00 0.00 C ATOM 70 CE LYS A 5 6.294 -5.292 6.132 1.00 0.00 C ATOM 71 NZ LYS A 5 6.241 -6.611 6.802 1.00 0.00 N ATOM 0 H LYS A 5 3.012 -3.474 1.118 1.00 0.00 H new ATOM 0 HA LYS A 5 4.010 -1.700 3.223 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.447 -4.165 3.462 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.760 -4.516 2.356 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.389 -3.595 3.938 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.102 -3.114 5.026 1.00 0.00 H new ATOM 0 HD2 LYS A 5 4.386 -5.522 5.186 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.746 -5.968 4.175 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.322 -5.075 5.840 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.991 -4.516 6.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 6.866 -6.603 7.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.265 -6.808 7.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.554 -7.349 6.140 1.00 0.00 H new ATOM 85 N SER A 6 5.433 -2.042 0.407 1.00 0.00 N ATOM 86 CA SER A 6 6.520 -1.645 -0.448 1.00 0.00 C ATOM 87 C SER A 6 6.740 -0.140 -0.369 1.00 0.00 C ATOM 88 O SER A 6 5.863 0.638 -0.718 1.00 0.00 O ATOM 89 CB SER A 6 6.203 -2.089 -1.863 1.00 0.00 C ATOM 90 OG SER A 6 5.891 -3.482 -1.863 1.00 0.00 O ATOM 0 H SER A 6 4.612 -2.370 -0.101 1.00 0.00 H new ATOM 0 HA SER A 6 7.447 -2.119 -0.124 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.363 -1.517 -2.256 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.054 -1.895 -2.516 1.00 0.00 H new ATOM 0 HG SER A 6 5.684 -3.771 -2.776 1.00 0.00 H new ATOM 96 N LYS A 7 7.908 0.230 0.117 1.00 0.00 N ATOM 97 CA LYS A 7 8.318 1.610 0.337 1.00 0.00 C ATOM 98 C LYS A 7 8.413 2.375 -0.994 1.00 0.00 C ATOM 99 O LYS A 7 9.019 1.873 -1.946 1.00 0.00 O ATOM 100 CB LYS A 7 9.681 1.587 1.031 1.00 0.00 C ATOM 101 CG LYS A 7 10.302 2.947 1.299 1.00 0.00 C ATOM 102 CD LYS A 7 11.702 2.816 1.899 1.00 0.00 C ATOM 103 CE LYS A 7 12.650 2.058 0.970 1.00 0.00 C ATOM 104 NZ LYS A 7 14.002 1.917 1.540 1.00 0.00 N ATOM 0 H LYS A 7 8.627 -0.444 0.380 1.00 0.00 H new ATOM 0 HA LYS A 7 7.580 2.121 0.955 1.00 0.00 H new ATOM 0 HB2 LYS A 7 9.577 1.061 1.980 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.371 1.006 0.419 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.355 3.513 0.369 1.00 0.00 H new ATOM 0 HG3 LYS A 7 9.665 3.511 1.980 1.00 0.00 H new ATOM 0 HD2 LYS A 7 12.106 3.808 2.099 1.00 0.00 H new ATOM 0 HD3 LYS A 7 11.640 2.298 2.856 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.240 1.069 0.765 1.00 0.00 H new ATOM 0 HE3 LYS A 7 12.714 2.580 0.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 14.607 1.397 0.873 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 14.406 2.860 1.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 13.947 1.395 2.438 1.00 0.00 H new ATOM 118 N PRO A 8 7.820 3.592 -1.095 1.00 0.00 N ATOM 119 CA PRO A 8 7.063 4.241 -0.004 1.00 0.00 C ATOM 120 C PRO A 8 5.711 3.556 0.218 1.00 0.00 C ATOM 121 O PRO A 8 4.972 3.309 -0.742 1.00 0.00 O ATOM 122 CB PRO A 8 6.849 5.682 -0.511 1.00 0.00 C ATOM 123 CG PRO A 8 7.721 5.812 -1.715 1.00 0.00 C ATOM 124 CD PRO A 8 7.842 4.438 -2.288 1.00 0.00 C ATOM 0 HA PRO A 8 7.589 4.191 0.949 1.00 0.00 H new ATOM 0 HB2 PRO A 8 5.803 5.859 -0.762 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.121 6.411 0.252 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.285 6.500 -2.440 1.00 0.00 H new ATOM 0 HG3 PRO A 8 8.700 6.210 -1.447 1.00 0.00 H new ATOM 0 HD2 PRO A 8 7.019 4.207 -2.964 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.765 4.315 -2.855 1.00 0.00 H new ATOM 132 N PRO A 9 5.382 3.236 1.477 1.00 0.00 N ATOM 133 CA PRO A 9 4.171 2.491 1.805 1.00 0.00 C ATOM 134 C PRO A 9 2.899 3.270 1.477 1.00 0.00 C ATOM 135 O PRO A 9 2.607 4.314 2.076 1.00 0.00 O ATOM 136 CB PRO A 9 4.293 2.220 3.308 1.00 0.00 C ATOM 137 CG PRO A 9 5.212 3.276 3.817 1.00 0.00 C ATOM 138 CD PRO A 9 6.143 3.611 2.685 1.00 0.00 C ATOM 0 HA PRO A 9 4.088 1.576 1.218 1.00 0.00 H new ATOM 0 HB2 PRO A 9 3.321 2.273 3.799 1.00 0.00 H new ATOM 0 HB3 PRO A 9 4.693 1.224 3.498 1.00 0.00 H new ATOM 0 HG2 PRO A 9 4.654 4.157 4.134 1.00 0.00 H new ATOM 0 HG3 PRO A 9 5.768 2.922 4.685 1.00 0.00 H new ATOM 0 HD2 PRO A 9 6.403 4.670 2.681 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.077 3.054 2.758 1.00 0.00 H new ATOM 146 N ILE A 10 2.170 2.776 0.513 1.00 0.00 N ATOM 147 CA ILE A 10 0.960 3.409 0.059 1.00 0.00 C ATOM 148 C ILE A 10 -0.242 2.584 0.439 1.00 0.00 C ATOM 149 O ILE A 10 -0.246 1.365 0.274 1.00 0.00 O ATOM 150 CB ILE A 10 0.969 3.635 -1.480 1.00 0.00 C ATOM 151 CG1 ILE A 10 1.235 2.319 -2.247 1.00 0.00 C ATOM 152 CG2 ILE A 10 1.992 4.682 -1.840 1.00 0.00 C ATOM 153 CD1 ILE A 10 1.180 2.445 -3.758 1.00 0.00 C ATOM 0 H ILE A 10 2.401 1.916 0.016 1.00 0.00 H new ATOM 0 HA ILE A 10 0.904 4.382 0.546 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.019 3.988 -1.777 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.217 1.941 -1.963 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.503 1.576 -1.931 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.992 4.835 -2.919 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.745 5.619 -1.341 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.980 4.351 -1.520 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.378 1.474 -4.212 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.191 2.791 -4.059 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.931 3.161 -4.091 1.00 0.00 H new ATOM 165 N CYS A 11 -1.230 3.206 0.984 1.00 0.00 N ATOM 166 CA CYS A 11 -2.432 2.511 1.293 1.00 0.00 C ATOM 167 C CYS A 11 -3.617 3.308 0.828 1.00 0.00 C ATOM 168 O CYS A 11 -3.693 4.520 1.038 1.00 0.00 O ATOM 169 CB CYS A 11 -2.544 2.147 2.783 1.00 0.00 C ATOM 170 SG CYS A 11 -4.028 1.135 3.168 1.00 0.00 S ATOM 0 H CYS A 11 -1.229 4.197 1.225 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.412 1.562 0.757 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.651 1.601 3.086 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.573 3.063 3.373 1.00 0.00 H new ATOM 175 N PHE A 12 -4.499 2.638 0.161 1.00 0.00 N ATOM 176 CA PHE A 12 -5.698 3.225 -0.356 1.00 0.00 C ATOM 177 C PHE A 12 -6.829 2.907 0.622 1.00 0.00 C ATOM 178 O PHE A 12 -6.946 1.754 1.041 1.00 0.00 O ATOM 179 CB PHE A 12 -6.003 2.639 -1.744 1.00 0.00 C ATOM 180 CG PHE A 12 -4.881 2.800 -2.749 1.00 0.00 C ATOM 181 CD1 PHE A 12 -3.920 1.807 -2.912 1.00 0.00 C ATOM 182 CD2 PHE A 12 -4.788 3.941 -3.528 1.00 0.00 C ATOM 183 CE1 PHE A 12 -2.896 1.953 -3.829 1.00 0.00 C ATOM 184 CE2 PHE A 12 -3.767 4.091 -4.447 1.00 0.00 C ATOM 185 CZ PHE A 12 -2.820 3.097 -4.596 1.00 0.00 C ATOM 0 H PHE A 12 -4.406 1.644 -0.046 1.00 0.00 H new ATOM 0 HA PHE A 12 -5.589 4.304 -0.462 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -6.229 1.578 -1.636 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -6.900 3.117 -2.138 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.975 0.910 -2.314 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -5.523 4.724 -3.416 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.157 1.174 -3.945 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -3.710 4.986 -5.049 1.00 0.00 H new ATOM 0 HZ PHE A 12 -2.021 3.215 -5.312 1.00 0.00 H new ATOM 195 N PRO A 13 -7.658 3.920 1.013 1.00 0.00 N ATOM 196 CA PRO A 13 -8.764 3.797 2.020 1.00 0.00 C ATOM 197 C PRO A 13 -9.745 2.608 1.837 1.00 0.00 C ATOM 198 O PRO A 13 -10.593 2.354 2.704 1.00 0.00 O ATOM 199 CB PRO A 13 -9.519 5.135 1.903 1.00 0.00 C ATOM 200 CG PRO A 13 -8.981 5.780 0.670 1.00 0.00 C ATOM 201 CD PRO A 13 -7.570 5.299 0.539 1.00 0.00 C ATOM 0 HA PRO A 13 -8.329 3.589 2.997 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.595 4.975 1.827 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -9.351 5.760 2.780 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.571 5.504 -0.204 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -9.018 6.866 0.749 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -7.218 5.352 -0.491 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.882 5.892 1.142 1.00 0.00 H new ATOM 209 N ASP A 14 -9.667 1.912 0.718 1.00 0.00 N ATOM 210 CA ASP A 14 -10.469 0.706 0.519 1.00 0.00 C ATOM 211 C ASP A 14 -9.882 -0.446 1.352 1.00 0.00 C ATOM 212 O ASP A 14 -10.538 -1.449 1.611 1.00 0.00 O ATOM 213 CB ASP A 14 -10.528 0.319 -0.965 1.00 0.00 C ATOM 214 CG ASP A 14 -11.408 -0.888 -1.219 1.00 0.00 C ATOM 215 OD1 ASP A 14 -10.884 -2.013 -1.323 1.00 0.00 O ATOM 216 OD2 ASP A 14 -12.651 -0.725 -1.322 1.00 0.00 O ATOM 0 H ASP A 14 -9.062 2.154 -0.067 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.488 0.907 0.849 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -10.902 1.164 -1.542 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -9.520 0.110 -1.322 1.00 0.00 H new TER 221 ASP A 14