USER MOD reduce.3.24.130724 H: found=0, std=0, add=105, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 107 hydrogens (2 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 Single : A 1 GLY N :NH3+ 177:sc= 0.907 (180deg=0.797) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= -0.0154 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.440 -3.209 -7.301 1.00 0.00 N ATOM 2 CA GLY A 1 4.796 -1.771 -7.465 1.00 0.00 C ATOM 3 C GLY A 1 6.154 -1.505 -6.824 1.00 0.00 C ATOM 4 O GLY A 1 6.353 -1.766 -5.638 1.00 0.00 O ATOM 0 H1 GLY A 1 3.492 -3.379 -7.693 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.134 -3.798 -7.805 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.446 -3.455 -6.291 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.825 -1.511 -8.523 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.035 -1.142 -7.003 1.00 0.00 H new ATOM 10 N LEU A 2 7.085 -0.983 -7.616 1.00 0.00 N ATOM 11 CA LEU A 2 8.421 -0.685 -7.114 1.00 0.00 C ATOM 12 C LEU A 2 8.332 0.052 -5.780 1.00 0.00 C ATOM 13 O LEU A 2 9.040 -0.273 -4.827 1.00 0.00 O ATOM 14 CB LEU A 2 9.179 0.174 -8.138 1.00 0.00 C ATOM 15 CG LEU A 2 10.689 -0.105 -8.066 1.00 0.00 C ATOM 16 CD1 LEU A 2 11.182 0.070 -6.626 1.00 0.00 C ATOM 17 CD2 LEU A 2 10.985 -1.537 -8.542 1.00 0.00 C ATOM 0 H LEU A 2 6.941 -0.759 -8.601 1.00 0.00 H new ATOM 0 HA LEU A 2 8.959 -1.621 -6.961 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.812 -0.039 -9.142 1.00 0.00 H new ATOM 0 HB3 LEU A 2 8.989 1.230 -7.946 1.00 0.00 H new ATOM 0 HG LEU A 2 11.209 0.601 -8.714 1.00 0.00 H new ATOM 0 HD11 LEU A 2 12.253 -0.129 -6.581 1.00 0.00 H new ATOM 0 HD12 LEU A 2 10.989 1.091 -6.297 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.656 -0.627 -5.974 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.057 -1.724 -8.487 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.459 -2.248 -7.905 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.648 -1.655 -9.572 1.00 0.00 H new ATOM 29 N PHE A 3 7.454 1.045 -5.724 1.00 0.00 N ATOM 30 CA PHE A 3 7.273 1.828 -4.506 1.00 0.00 C ATOM 31 C PHE A 3 7.046 0.913 -3.306 1.00 0.00 C ATOM 32 O PHE A 3 7.304 1.297 -2.165 1.00 0.00 O ATOM 33 CB PHE A 3 6.077 2.770 -4.668 1.00 0.00 C ATOM 34 CG PHE A 3 6.134 3.849 -3.611 1.00 0.00 C ATOM 35 CD1 PHE A 3 5.649 3.594 -2.323 1.00 0.00 C ATOM 36 CD2 PHE A 3 6.671 5.104 -3.921 1.00 0.00 C ATOM 37 CE1 PHE A 3 5.700 4.594 -1.345 1.00 0.00 C ATOM 38 CE2 PHE A 3 6.723 6.104 -2.943 1.00 0.00 C ATOM 39 CZ PHE A 3 6.237 5.849 -1.655 1.00 0.00 C ATOM 0 H PHE A 3 6.858 1.327 -6.502 1.00 0.00 H new ATOM 0 HA PHE A 3 8.177 2.412 -4.333 1.00 0.00 H new ATOM 0 HB2 PHE A 3 6.087 3.219 -5.661 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.146 2.210 -4.581 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.235 2.625 -2.084 1.00 0.00 H new ATOM 0 HD2 PHE A 3 7.045 5.301 -4.915 1.00 0.00 H new ATOM 0 HE1 PHE A 3 5.325 4.397 -0.351 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.138 7.072 -3.182 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.276 6.621 -0.900 1.00 0.00 H new ATOM 49 N ASP A 4 6.562 -0.297 -3.570 1.00 0.00 N ATOM 50 CA ASP A 4 6.305 -1.255 -2.500 1.00 0.00 C ATOM 51 C ASP A 4 7.606 -1.657 -1.814 1.00 0.00 C ATOM 52 O ASP A 4 7.635 -1.889 -0.606 1.00 0.00 O ATOM 53 CB ASP A 4 5.616 -2.499 -3.063 1.00 0.00 C ATOM 54 CG ASP A 4 4.413 -2.092 -3.908 1.00 0.00 C ATOM 55 OD1 ASP A 4 3.801 -1.087 -3.586 1.00 0.00 O ATOM 56 OD2 ASP A 4 4.122 -2.792 -4.864 1.00 0.00 O ATOM 0 H ASP A 4 6.342 -0.635 -4.507 1.00 0.00 H new ATOM 0 HA ASP A 4 5.653 -0.781 -1.766 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.319 -3.072 -3.668 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.295 -3.148 -2.248 1.00 0.00 H new ATOM 61 N ILE A 5 8.679 -1.734 -2.592 1.00 0.00 N ATOM 62 CA ILE A 5 9.976 -2.103 -2.054 1.00 0.00 C ATOM 63 C ILE A 5 10.575 -0.922 -1.291 1.00 0.00 C ATOM 64 O ILE A 5 11.371 -1.104 -0.370 1.00 0.00 O ATOM 65 CB ILE A 5 10.893 -2.531 -3.211 1.00 0.00 C ATOM 66 CG1 ILE A 5 10.870 -4.057 -3.353 1.00 0.00 C ATOM 67 CG2 ILE A 5 12.327 -2.071 -2.956 1.00 0.00 C ATOM 68 CD1 ILE A 5 9.451 -4.518 -3.693 1.00 0.00 C ATOM 0 H ILE A 5 8.674 -1.546 -3.594 1.00 0.00 H new ATOM 0 HA ILE A 5 9.870 -2.936 -1.359 1.00 0.00 H new ATOM 0 HB ILE A 5 10.530 -2.069 -4.129 1.00 0.00 H new ATOM 0 HG12 ILE A 5 11.562 -4.370 -4.134 1.00 0.00 H new ATOM 0 HG13 ILE A 5 11.203 -4.524 -2.426 1.00 0.00 H new ATOM 0 HG21 ILE A 5 12.962 -2.383 -3.785 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.351 -0.985 -2.869 1.00 0.00 H new ATOM 0 HG23 ILE A 5 12.693 -2.517 -2.031 1.00 0.00 H new ATOM 0 HD11 ILE A 5 9.435 -5.603 -3.794 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.770 -4.218 -2.896 1.00 0.00 H new ATOM 0 HD13 ILE A 5 9.135 -4.062 -4.631 1.00 0.00 H new ATOM 80 N VAL A 6 10.183 0.286 -1.682 1.00 0.00 N ATOM 81 CA VAL A 6 10.682 1.489 -1.028 1.00 0.00 C ATOM 82 C VAL A 6 10.083 1.623 0.368 1.00 0.00 C ATOM 83 O VAL A 6 10.681 2.229 1.257 1.00 0.00 O ATOM 84 CB VAL A 6 10.326 2.722 -1.859 1.00 0.00 C ATOM 85 CG1 VAL A 6 11.007 3.955 -1.262 1.00 0.00 C ATOM 86 CG2 VAL A 6 10.806 2.523 -3.298 1.00 0.00 C ATOM 0 H VAL A 6 9.526 0.457 -2.443 1.00 0.00 H new ATOM 0 HA VAL A 6 11.766 1.412 -0.942 1.00 0.00 H new ATOM 0 HB VAL A 6 9.245 2.864 -1.852 1.00 0.00 H new ATOM 0 HG11 VAL A 6 10.753 4.834 -1.855 1.00 0.00 H new ATOM 0 HG12 VAL A 6 10.666 4.098 -0.237 1.00 0.00 H new ATOM 0 HG13 VAL A 6 12.088 3.813 -1.269 1.00 0.00 H new ATOM 0 HG21 VAL A 6 10.552 3.402 -3.891 1.00 0.00 H new ATOM 0 HG22 VAL A 6 11.887 2.380 -3.305 1.00 0.00 H new ATOM 0 HG23 VAL A 6 10.321 1.645 -3.725 1.00 0.00 H new ATOM 96 N LYS A 7 8.896 1.052 0.552 1.00 0.00 N ATOM 97 CA LYS A 7 8.220 1.111 1.843 1.00 0.00 C ATOM 98 C LYS A 7 8.788 0.063 2.794 1.00 0.00 C ATOM 99 O LYS A 7 8.688 0.199 4.011 1.00 0.00 O ATOM 100 CB LYS A 7 6.720 0.878 1.657 1.00 0.00 C ATOM 101 CG LYS A 7 6.034 0.837 3.025 1.00 0.00 C ATOM 102 CD LYS A 7 4.517 0.930 2.841 1.00 0.00 C ATOM 103 CE LYS A 7 4.015 -0.297 2.075 1.00 0.00 C ATOM 104 NZ LYS A 7 2.546 -0.441 2.278 1.00 0.00 N ATOM 0 H LYS A 7 8.385 0.546 -0.172 1.00 0.00 H new ATOM 0 HA LYS A 7 8.383 2.099 2.273 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.291 1.673 1.047 1.00 0.00 H new ATOM 0 HB3 LYS A 7 6.550 -0.058 1.125 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.292 -0.086 3.545 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.387 1.661 3.645 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.026 0.991 3.812 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.262 1.840 2.298 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.238 -0.193 1.013 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.531 -1.192 2.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.204 -1.274 1.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.346 -0.559 3.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.062 0.410 1.926 1.00 0.00 H new ATOM 118 N SER A 8 9.394 -0.977 2.230 1.00 0.00 N ATOM 119 CA SER A 8 9.990 -2.034 3.042 1.00 0.00 C ATOM 120 C SER A 8 11.412 -1.647 3.408 1.00 0.00 C ATOM 121 O SER A 8 11.986 -2.147 4.375 1.00 0.00 O ATOM 122 CB SER A 8 9.991 -3.355 2.273 1.00 0.00 C ATOM 123 OG SER A 8 8.678 -3.898 2.271 1.00 0.00 O ATOM 0 H SER A 8 9.485 -1.111 1.223 1.00 0.00 H new ATOM 0 HA SER A 8 9.402 -2.161 3.951 1.00 0.00 H new ATOM 0 HB2 SER A 8 10.332 -3.193 1.250 1.00 0.00 H new ATOM 0 HB3 SER A 8 10.686 -4.057 2.734 1.00 0.00 H new ATOM 0 HG SER A 8 8.675 -4.744 1.777 1.00 0.00 H new ATOM 129 N LEU A 9 11.963 -0.746 2.612 1.00 0.00 N ATOM 130 CA LEU A 9 13.313 -0.264 2.813 1.00 0.00 C ATOM 131 C LEU A 9 13.354 0.719 3.980 1.00 0.00 C ATOM 132 O LEU A 9 14.324 0.760 4.735 1.00 0.00 O ATOM 133 CB LEU A 9 13.781 0.391 1.506 1.00 0.00 C ATOM 134 CG LEU A 9 14.758 1.535 1.770 1.00 0.00 C ATOM 135 CD1 LEU A 9 16.101 0.974 2.243 1.00 0.00 C ATOM 136 CD2 LEU A 9 14.953 2.310 0.470 1.00 0.00 C ATOM 0 H LEU A 9 11.486 -0.331 1.811 1.00 0.00 H new ATOM 0 HA LEU A 9 13.983 -1.086 3.065 1.00 0.00 H new ATOM 0 HB2 LEU A 9 14.258 -0.358 0.874 1.00 0.00 H new ATOM 0 HB3 LEU A 9 12.918 0.768 0.958 1.00 0.00 H new ATOM 0 HG LEU A 9 14.362 2.192 2.544 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.793 1.795 2.429 1.00 0.00 H new ATOM 0 HD12 LEU A 9 15.955 0.407 3.162 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.513 0.320 1.475 1.00 0.00 H new ATOM 0 HD21 LEU A 9 15.648 3.132 0.638 1.00 0.00 H new ATOM 0 HD22 LEU A 9 15.355 1.644 -0.294 1.00 0.00 H new ATOM 0 HD23 LEU A 9 13.995 2.708 0.136 1.00 0.00 H new ATOM 148 N VAL A 10 12.292 1.504 4.125 1.00 0.00 N ATOM 149 CA VAL A 10 12.223 2.475 5.209 1.00 0.00 C ATOM 150 C VAL A 10 12.333 1.768 6.555 1.00 0.00 C ATOM 151 O VAL A 10 12.900 2.305 7.506 1.00 0.00 O ATOM 152 CB VAL A 10 10.905 3.257 5.135 1.00 0.00 C ATOM 153 CG1 VAL A 10 9.772 2.431 5.754 1.00 0.00 C ATOM 154 CG2 VAL A 10 11.050 4.574 5.902 1.00 0.00 C ATOM 0 H VAL A 10 11.476 1.488 3.513 1.00 0.00 H new ATOM 0 HA VAL A 10 13.054 3.173 5.107 1.00 0.00 H new ATOM 0 HB VAL A 10 10.670 3.463 4.091 1.00 0.00 H new ATOM 0 HG11 VAL A 10 8.840 2.993 5.698 1.00 0.00 H new ATOM 0 HG12 VAL A 10 9.665 1.494 5.208 1.00 0.00 H new ATOM 0 HG13 VAL A 10 10.005 2.218 6.797 1.00 0.00 H new ATOM 0 HG21 VAL A 10 10.114 5.130 5.850 1.00 0.00 H new ATOM 0 HG22 VAL A 10 11.290 4.364 6.944 1.00 0.00 H new ATOM 0 HG23 VAL A 10 11.850 5.167 5.459 1.00 0.00 H new ATOM 164 N SER A 11 11.789 0.557 6.624 1.00 0.00 N ATOM 165 CA SER A 11 11.834 -0.217 7.857 1.00 0.00 C ATOM 166 C SER A 11 13.260 -0.675 8.148 1.00 0.00 C ATOM 167 O SER A 11 13.575 -1.086 9.264 1.00 0.00 O ATOM 168 CB SER A 11 10.917 -1.435 7.745 1.00 0.00 C ATOM 169 OG SER A 11 11.229 -2.355 8.782 1.00 0.00 O ATOM 0 H SER A 11 11.316 0.095 5.847 1.00 0.00 H new ATOM 0 HA SER A 11 11.493 0.418 8.675 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.874 -1.127 7.818 1.00 0.00 H new ATOM 0 HB3 SER A 11 11.042 -1.910 6.772 1.00 0.00 H new ATOM 0 HG SER A 11 10.642 -3.136 8.714 1.00 0.00 H new ATOM 175 N ASP A 12 14.119 -0.603 7.133 1.00 0.00 N ATOM 176 CA ASP A 12 15.511 -1.014 7.288 1.00 0.00 C ATOM 177 C ASP A 12 16.380 0.165 7.718 1.00 0.00 C ATOM 178 O ASP A 12 16.646 0.350 8.905 1.00 0.00 O ATOM 179 CB ASP A 12 16.038 -1.584 5.970 1.00 0.00 C ATOM 180 CG ASP A 12 15.204 -2.790 5.552 1.00 0.00 C ATOM 181 OD1 ASP A 12 14.889 -3.595 6.413 1.00 0.00 O ATOM 182 OD2 ASP A 12 14.893 -2.891 4.376 1.00 0.00 O ATOM 0 H ASP A 12 13.877 -0.266 6.201 1.00 0.00 H new ATOM 0 HA ASP A 12 15.556 -1.781 8.061 1.00 0.00 H new ATOM 0 HB2 ASP A 12 16.002 -0.820 5.194 1.00 0.00 H new ATOM 0 HB3 ASP A 12 17.082 -1.875 6.082 1.00 0.00 H new ATOM 187 N PHE A 13 16.826 0.956 6.745 1.00 0.00 N ATOM 188 CA PHE A 13 17.671 2.109 7.040 1.00 0.00 C ATOM 189 C PHE A 13 16.824 3.296 7.495 1.00 0.00 C ATOM 190 O PHE A 13 17.270 4.441 7.434 1.00 0.00 O ATOM 191 CB PHE A 13 18.496 2.485 5.798 1.00 0.00 C ATOM 192 CG PHE A 13 17.749 3.489 4.946 1.00 0.00 C ATOM 193 CD1 PHE A 13 16.379 3.328 4.703 1.00 0.00 C ATOM 194 CD2 PHE A 13 18.431 4.584 4.400 1.00 0.00 C ATOM 195 CE1 PHE A 13 15.693 4.261 3.915 1.00 0.00 C ATOM 196 CE2 PHE A 13 17.745 5.515 3.612 1.00 0.00 C ATOM 197 CZ PHE A 13 16.377 5.354 3.369 1.00 0.00 C ATOM 0 H PHE A 13 16.619 0.822 5.755 1.00 0.00 H new ATOM 0 HA PHE A 13 18.350 1.845 7.850 1.00 0.00 H new ATOM 0 HB2 PHE A 13 19.455 2.902 6.105 1.00 0.00 H new ATOM 0 HB3 PHE A 13 18.710 1.591 5.213 1.00 0.00 H new ATOM 0 HD1 PHE A 13 15.852 2.484 5.123 1.00 0.00 H new ATOM 0 HD2 PHE A 13 19.487 4.710 4.587 1.00 0.00 H new ATOM 0 HE1 PHE A 13 14.636 4.137 3.729 1.00 0.00 H new ATOM 0 HE2 PHE A 13 18.272 6.358 3.191 1.00 0.00 H new ATOM 0 HZ PHE A 13 15.848 6.073 2.760 1.00 0.00 H new HETATM 207 N NH2 A 14 15.620 3.087 7.952 1.00 0.00 N TER 210 NH2 A 14