USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 80 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 Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 91:sc= 0.245 USER MOD Single : A 11 SER OG : rot -77:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 29 N PHE A 3 6.594 6.243 1.785 1.00 0.00 N ATOM 30 CA PHE A 3 7.923 6.117 1.198 1.00 0.00 C ATOM 31 C PHE A 3 8.784 5.161 2.017 1.00 0.00 C ATOM 32 O PHE A 3 9.784 4.636 1.526 1.00 0.00 O ATOM 33 CB PHE A 3 8.598 7.489 1.134 1.00 0.00 C ATOM 34 CG PHE A 3 9.780 7.426 0.197 1.00 0.00 C ATOM 35 CD1 PHE A 3 11.013 6.947 0.655 1.00 0.00 C ATOM 36 CD2 PHE A 3 9.643 7.848 -1.131 1.00 0.00 C ATOM 37 CE1 PHE A 3 12.109 6.888 -0.215 1.00 0.00 C ATOM 38 CE2 PHE A 3 10.739 7.790 -2.001 1.00 0.00 C ATOM 39 CZ PHE A 3 11.972 7.310 -1.543 1.00 0.00 C ATOM 0 HA PHE A 3 7.817 5.717 0.190 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.887 8.240 0.790 1.00 0.00 H new ATOM 0 HB3 PHE A 3 8.925 7.792 2.129 1.00 0.00 H new ATOM 0 HD1 PHE A 3 11.119 6.623 1.680 1.00 0.00 H new ATOM 0 HD2 PHE A 3 8.692 8.218 -1.484 1.00 0.00 H new ATOM 0 HE1 PHE A 3 13.060 6.517 0.138 1.00 0.00 H new ATOM 0 HE2 PHE A 3 10.633 8.116 -3.025 1.00 0.00 H new ATOM 0 HZ PHE A 3 12.817 7.265 -2.214 1.00 0.00 H new ATOM 49 N ASP A 4 8.393 4.942 3.268 1.00 0.00 N ATOM 50 CA ASP A 4 9.140 4.049 4.147 1.00 0.00 C ATOM 51 C ASP A 4 8.989 2.599 3.696 1.00 0.00 C ATOM 52 O ASP A 4 9.858 1.766 3.955 1.00 0.00 O ATOM 53 CB ASP A 4 8.639 4.192 5.585 1.00 0.00 C ATOM 54 CG ASP A 4 8.466 5.666 5.933 1.00 0.00 C ATOM 55 OD1 ASP A 4 8.766 6.493 5.088 1.00 0.00 O ATOM 56 OD2 ASP A 4 8.037 5.947 7.040 1.00 0.00 O ATOM 0 H ASP A 4 7.569 5.367 3.694 1.00 0.00 H new ATOM 0 HA ASP A 4 10.194 4.324 4.100 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.690 3.669 5.702 1.00 0.00 H new ATOM 0 HB3 ASP A 4 9.346 3.728 6.273 1.00 0.00 H new ATOM 61 N ILE A 5 7.883 2.304 3.022 1.00 0.00 N ATOM 62 CA ILE A 5 7.627 0.958 2.541 1.00 0.00 C ATOM 63 C ILE A 5 8.428 0.695 1.266 1.00 0.00 C ATOM 64 O ILE A 5 8.763 -0.449 0.956 1.00 0.00 O ATOM 65 CB ILE A 5 6.120 0.802 2.281 1.00 0.00 C ATOM 66 CG1 ILE A 5 5.441 0.194 3.514 1.00 0.00 C ATOM 67 CG2 ILE A 5 5.877 -0.103 1.075 1.00 0.00 C ATOM 68 CD1 ILE A 5 5.594 1.145 4.703 1.00 0.00 C ATOM 0 H ILE A 5 7.153 2.980 2.798 1.00 0.00 H new ATOM 0 HA ILE A 5 7.939 0.230 3.290 1.00 0.00 H new ATOM 0 HB ILE A 5 5.700 1.787 2.077 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.385 0.017 3.310 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.887 -0.773 3.748 1.00 0.00 H new ATOM 0 HG21 ILE A 5 4.805 -0.203 0.905 1.00 0.00 H new ATOM 0 HG22 ILE A 5 6.345 0.333 0.193 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.307 -1.086 1.265 1.00 0.00 H new ATOM 0 HD11 ILE A 5 5.111 0.712 5.579 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.653 1.300 4.911 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.127 2.101 4.467 1.00 0.00 H new ATOM 80 N VAL A 6 8.731 1.761 0.532 1.00 0.00 N ATOM 81 CA VAL A 6 9.491 1.634 -0.706 1.00 0.00 C ATOM 82 C VAL A 6 10.976 1.448 -0.410 1.00 0.00 C ATOM 83 O VAL A 6 11.681 0.751 -1.139 1.00 0.00 O ATOM 84 CB VAL A 6 9.295 2.881 -1.570 1.00 0.00 C ATOM 85 CG1 VAL A 6 9.937 2.659 -2.940 1.00 0.00 C ATOM 86 CG2 VAL A 6 7.799 3.149 -1.746 1.00 0.00 C ATOM 0 H VAL A 6 8.464 2.716 0.771 1.00 0.00 H new ATOM 0 HA VAL A 6 9.127 0.758 -1.243 1.00 0.00 H new ATOM 0 HB VAL A 6 9.763 3.737 -1.084 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.797 3.548 -3.556 1.00 0.00 H new ATOM 0 HG12 VAL A 6 11.003 2.468 -2.816 1.00 0.00 H new ATOM 0 HG13 VAL A 6 9.469 1.803 -3.427 1.00 0.00 H new ATOM 0 HG21 VAL A 6 7.658 4.037 -2.362 1.00 0.00 H new ATOM 0 HG22 VAL A 6 7.331 2.293 -2.232 1.00 0.00 H new ATOM 0 HG23 VAL A 6 7.340 3.308 -0.770 1.00 0.00 H new ATOM 96 N LYS A 7 11.444 2.077 0.663 1.00 0.00 N ATOM 97 CA LYS A 7 12.848 1.976 1.045 1.00 0.00 C ATOM 98 C LYS A 7 13.108 0.677 1.800 1.00 0.00 C ATOM 99 O LYS A 7 14.230 0.173 1.817 1.00 0.00 O ATOM 100 CB LYS A 7 13.237 3.168 1.924 1.00 0.00 C ATOM 101 CG LYS A 7 14.766 3.290 1.991 1.00 0.00 C ATOM 102 CD LYS A 7 15.271 4.138 0.819 1.00 0.00 C ATOM 103 CE LYS A 7 16.788 4.303 0.926 1.00 0.00 C ATOM 104 NZ LYS A 7 17.284 5.102 -0.230 1.00 0.00 N ATOM 0 H LYS A 7 10.876 2.658 1.280 1.00 0.00 H new ATOM 0 HA LYS A 7 13.453 1.981 0.138 1.00 0.00 H new ATOM 0 HB2 LYS A 7 12.808 4.085 1.520 1.00 0.00 H new ATOM 0 HB3 LYS A 7 12.829 3.040 2.927 1.00 0.00 H new ATOM 0 HG2 LYS A 7 15.063 3.746 2.936 1.00 0.00 H new ATOM 0 HG3 LYS A 7 15.221 2.300 1.958 1.00 0.00 H new ATOM 0 HD2 LYS A 7 15.012 3.662 -0.127 1.00 0.00 H new ATOM 0 HD3 LYS A 7 14.787 5.114 0.827 1.00 0.00 H new ATOM 0 HE2 LYS A 7 17.045 4.799 1.862 1.00 0.00 H new ATOM 0 HE3 LYS A 7 17.271 3.326 0.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 18.315 5.214 -0.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 17.051 4.611 -1.117 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 16.833 6.039 -0.224 1.00 0.00 H new ATOM 118 N SER A 8 12.063 0.131 2.412 1.00 0.00 N ATOM 119 CA SER A 8 12.192 -1.122 3.150 1.00 0.00 C ATOM 120 C SER A 8 12.004 -2.287 2.197 1.00 0.00 C ATOM 121 O SER A 8 12.426 -3.413 2.464 1.00 0.00 O ATOM 122 CB SER A 8 11.149 -1.189 4.266 1.00 0.00 C ATOM 123 OG SER A 8 11.532 -0.315 5.319 1.00 0.00 O ATOM 0 H SER A 8 11.125 0.531 2.413 1.00 0.00 H new ATOM 0 HA SER A 8 13.184 -1.173 3.598 1.00 0.00 H new ATOM 0 HB2 SER A 8 10.169 -0.906 3.881 1.00 0.00 H new ATOM 0 HB3 SER A 8 11.063 -2.210 4.638 1.00 0.00 H new ATOM 0 HG SER A 8 11.133 0.568 5.173 1.00 0.00 H new ATOM 129 N LEU A 9 11.361 -1.990 1.080 1.00 0.00 N ATOM 130 CA LEU A 9 11.093 -2.981 0.059 1.00 0.00 C ATOM 131 C LEU A 9 12.368 -3.298 -0.718 1.00 0.00 C ATOM 132 O LEU A 9 12.622 -4.449 -1.069 1.00 0.00 O ATOM 133 CB LEU A 9 9.994 -2.428 -0.860 1.00 0.00 C ATOM 134 CG LEU A 9 10.149 -2.940 -2.290 1.00 0.00 C ATOM 135 CD1 LEU A 9 9.785 -4.424 -2.352 1.00 0.00 C ATOM 136 CD2 LEU A 9 9.212 -2.141 -3.192 1.00 0.00 C ATOM 0 H LEU A 9 11.012 -1.057 0.859 1.00 0.00 H new ATOM 0 HA LEU A 9 10.753 -3.914 0.508 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.016 -2.716 -0.474 1.00 0.00 H new ATOM 0 HB3 LEU A 9 10.030 -1.339 -0.857 1.00 0.00 H new ATOM 0 HG LEU A 9 11.181 -2.819 -2.620 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.897 -4.784 -3.375 1.00 0.00 H new ATOM 0 HD12 LEU A 9 10.446 -4.988 -1.694 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.752 -4.559 -2.031 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.308 -2.493 -4.219 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.183 -2.275 -2.858 1.00 0.00 H new ATOM 0 HD23 LEU A 9 9.474 -1.084 -3.144 1.00 0.00 H new ATOM 148 N VAL A 10 13.169 -2.271 -0.979 1.00 0.00 N ATOM 149 CA VAL A 10 14.414 -2.461 -1.711 1.00 0.00 C ATOM 150 C VAL A 10 15.297 -3.473 -0.991 1.00 0.00 C ATOM 151 O VAL A 10 16.036 -4.229 -1.622 1.00 0.00 O ATOM 152 CB VAL A 10 15.156 -1.126 -1.852 1.00 0.00 C ATOM 153 CG1 VAL A 10 15.901 -0.801 -0.553 1.00 0.00 C ATOM 154 CG2 VAL A 10 16.160 -1.222 -3.004 1.00 0.00 C ATOM 0 H VAL A 10 12.981 -1.309 -0.698 1.00 0.00 H new ATOM 0 HA VAL A 10 14.179 -2.840 -2.706 1.00 0.00 H new ATOM 0 HB VAL A 10 14.434 -0.335 -2.057 1.00 0.00 H new ATOM 0 HG11 VAL A 10 16.425 0.148 -0.662 1.00 0.00 H new ATOM 0 HG12 VAL A 10 15.187 -0.729 0.268 1.00 0.00 H new ATOM 0 HG13 VAL A 10 16.621 -1.591 -0.339 1.00 0.00 H new ATOM 0 HG21 VAL A 10 16.688 -0.274 -3.106 1.00 0.00 H new ATOM 0 HG22 VAL A 10 16.877 -2.017 -2.797 1.00 0.00 H new ATOM 0 HG23 VAL A 10 15.630 -1.444 -3.931 1.00 0.00 H new ATOM 164 N SER A 11 15.213 -3.483 0.336 1.00 0.00 N ATOM 165 CA SER A 11 16.007 -4.409 1.131 1.00 0.00 C ATOM 166 C SER A 11 15.468 -5.829 0.992 1.00 0.00 C ATOM 167 O SER A 11 16.160 -6.800 1.298 1.00 0.00 O ATOM 168 CB SER A 11 15.976 -3.993 2.601 1.00 0.00 C ATOM 169 OG SER A 11 14.747 -4.410 3.182 1.00 0.00 O ATOM 0 H SER A 11 14.608 -2.866 0.878 1.00 0.00 H new ATOM 0 HA SER A 11 17.034 -4.384 0.768 1.00 0.00 H new ATOM 0 HB2 SER A 11 16.814 -4.440 3.135 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.084 -2.912 2.687 1.00 0.00 H new ATOM 0 HG SER A 11 14.031 -3.800 2.907 1.00 0.00 H new ATOM 175 N ASP A 12 14.226 -5.940 0.529 1.00 0.00 N ATOM 176 CA ASP A 12 13.597 -7.246 0.354 1.00 0.00 C ATOM 177 C ASP A 12 13.915 -7.823 -1.023 1.00 0.00 C ATOM 178 O ASP A 12 14.881 -8.569 -1.184 1.00 0.00 O ATOM 179 CB ASP A 12 12.081 -7.121 0.518 1.00 0.00 C ATOM 180 CG ASP A 12 11.746 -6.646 1.927 1.00 0.00 C ATOM 181 OD1 ASP A 12 12.671 -6.372 2.674 1.00 0.00 O ATOM 182 OD2 ASP A 12 10.569 -6.561 2.239 1.00 0.00 O ATOM 0 H ASP A 12 13.638 -5.148 0.270 1.00 0.00 H new ATOM 0 HA ASP A 12 13.993 -7.919 1.114 1.00 0.00 H new ATOM 0 HB2 ASP A 12 11.684 -6.419 -0.215 1.00 0.00 H new ATOM 0 HB3 ASP A 12 11.606 -8.083 0.327 1.00 0.00 H new