USER MOD reduce.3.24.130724 H: found=0, std=0, add=48, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 66 hydrogens (15 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 9 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 4 -2.623 -7.416 0.207 1.00 0.00 N ATOM 2 CA ASP A 4 -3.558 -6.814 -0.769 1.00 0.00 C ATOM 3 C ASP A 4 -3.161 -5.339 -1.084 1.00 0.00 C ATOM 4 O ASP A 4 -2.983 -4.528 -0.169 1.00 0.00 O ATOM 5 CB ASP A 4 -4.998 -6.949 -0.212 1.00 0.00 C ATOM 6 CG ASP A 4 -5.477 -8.392 -0.033 1.00 0.00 C ATOM 7 OD1 ASP A 4 -6.547 -8.750 -0.566 1.00 0.00 O ATOM 8 OD2 ASP A 4 -4.756 -9.169 0.630 1.00 0.00 O ATOM 0 HA ASP A 4 -3.508 -7.341 -1.722 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -5.051 -6.440 0.750 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.684 -6.433 -0.884 1.00 0.00 H new ATOM 15 N CYS A 5 -3.009 -4.989 -2.375 1.00 0.00 N ATOM 16 CA CYS A 5 -2.445 -3.687 -2.789 1.00 0.00 C ATOM 17 C CYS A 5 -3.416 -2.466 -2.687 1.00 0.00 C ATOM 18 O CYS A 5 -4.552 -2.495 -3.171 1.00 0.00 O ATOM 19 CB CYS A 5 -1.915 -3.909 -4.221 1.00 0.00 C ATOM 20 SG CYS A 5 -0.440 -4.953 -4.204 1.00 0.00 S ATOM 0 H CYS A 5 -3.270 -5.593 -3.155 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.658 -3.396 -2.093 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.689 -4.374 -4.832 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.681 -2.948 -4.680 1.00 0.00 H new ATOM 25 N PHE A 6 -2.928 -1.376 -2.072 1.00 0.00 N ATOM 26 CA PHE A 6 -3.652 -0.079 -1.967 1.00 0.00 C ATOM 27 C PHE A 6 -2.684 1.124 -2.251 1.00 0.00 C ATOM 28 O PHE A 6 -1.485 0.944 -2.497 1.00 0.00 O ATOM 29 CB PHE A 6 -4.453 -0.040 -0.626 1.00 0.00 C ATOM 30 CG PHE A 6 -3.675 -0.053 0.708 1.00 0.00 C ATOM 31 CD1 PHE A 6 -3.339 -1.267 1.317 1.00 0.00 C ATOM 32 CD2 PHE A 6 -3.358 1.146 1.353 1.00 0.00 C ATOM 33 CE1 PHE A 6 -2.700 -1.280 2.555 1.00 0.00 C ATOM 34 CE2 PHE A 6 -2.705 1.133 2.584 1.00 0.00 C ATOM 35 CZ PHE A 6 -2.379 -0.080 3.185 1.00 0.00 C ATOM 0 H PHE A 6 -2.011 -1.361 -1.626 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.409 0.023 -2.745 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.072 0.857 -0.638 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.130 -0.894 -0.621 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.576 -2.199 0.825 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -3.621 2.088 0.895 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.454 -2.220 3.026 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.452 2.063 3.071 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.877 -0.090 4.141 1.00 0.00 H new ATOM 45 N TRP A 7 -3.213 2.365 -2.272 1.00 0.00 N ATOM 46 CA TRP A 7 -2.510 3.569 -2.822 1.00 0.00 C ATOM 47 C TRP A 7 -0.965 3.750 -2.602 1.00 0.00 C ATOM 48 O TRP A 7 -0.285 3.714 -3.635 1.00 0.00 O ATOM 49 CB TRP A 7 -3.387 4.816 -2.512 1.00 0.00 C ATOM 50 CG TRP A 7 -2.820 6.227 -2.782 1.00 0.00 C ATOM 51 CD1 TRP A 7 -2.839 7.288 -1.857 1.00 0.00 C ATOM 52 CD2 TRP A 7 -2.257 6.755 -3.928 1.00 0.00 C ATOM 53 NE1 TRP A 7 -2.338 8.489 -2.406 1.00 0.00 N ATOM 54 CE2 TRP A 7 -1.993 8.130 -3.700 1.00 0.00 C ATOM 55 CE3 TRP A 7 -1.931 6.159 -5.165 1.00 0.00 C ATOM 56 CZ2 TRP A 7 -1.434 8.924 -4.730 1.00 0.00 C ATOM 57 CZ3 TRP A 7 -1.367 6.954 -6.164 1.00 0.00 C ATOM 58 CH2 TRP A 7 -1.129 8.319 -5.952 1.00 0.00 C ATOM 0 H TRP A 7 -4.143 2.573 -1.909 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.435 3.397 -3.896 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.309 4.719 -3.086 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.661 4.770 -1.458 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.196 7.194 -0.842 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.251 9.401 -1.958 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -2.114 5.108 -5.335 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.247 9.976 -4.574 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -1.110 6.511 -7.115 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -0.703 8.913 -6.747 1.00 0.00 H new HETATM 69 N NMK A 8 -0.365 3.928 -1.385 1.00 0.00 N HETATM 70 CA NMK A 8 1.137 3.854 -1.292 1.00 0.00 C HETATM 71 CB NMK A 8 1.737 5.179 -0.731 1.00 0.00 C HETATM 72 CG NMK A 8 1.426 6.443 -1.568 1.00 0.00 C HETATM 73 CD NMK A 8 2.225 7.678 -1.099 1.00 0.00 C HETATM 74 CE NMK A 8 1.989 8.958 -1.922 1.00 0.00 C HETATM 75 NZ NMK A 8 0.655 9.537 -1.652 1.00 0.00 N HETATM 76 C NMK A 8 1.661 2.536 -0.613 1.00 0.00 C HETATM 77 O NMK A 8 2.608 2.576 0.178 1.00 0.00 O HETATM 78 CN NMK A 8 -1.168 4.068 -0.141 1.00 0.00 C ATOM 94 N TYR A 9 1.064 1.361 -0.926 1.00 0.00 N ATOM 95 CA TYR A 9 1.436 0.069 -0.284 1.00 0.00 C ATOM 96 C TYR A 9 0.967 -1.117 -1.182 1.00 0.00 C ATOM 97 O TYR A 9 -0.220 -1.460 -1.179 1.00 0.00 O ATOM 98 CB TYR A 9 0.821 0.004 1.150 1.00 0.00 C ATOM 99 CG TYR A 9 1.286 -1.180 2.015 1.00 0.00 C ATOM 100 CD1 TYR A 9 0.565 -2.379 2.018 1.00 0.00 C ATOM 101 CD2 TYR A 9 2.428 -1.065 2.814 1.00 0.00 C ATOM 102 CE1 TYR A 9 0.970 -3.440 2.822 1.00 0.00 C ATOM 103 CE2 TYR A 9 2.840 -2.133 3.609 1.00 0.00 C ATOM 104 CZ TYR A 9 2.108 -3.319 3.614 1.00 0.00 C ATOM 105 OH TYR A 9 2.512 -4.375 4.385 1.00 0.00 O ATOM 0 H TYR A 9 0.321 1.277 -1.620 1.00 0.00 H new ATOM 0 HA TYR A 9 2.519 -0.006 -0.183 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.062 0.930 1.672 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -0.264 -0.038 1.060 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.310 -2.482 1.393 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.993 -0.145 2.815 1.00 0.00 H new ATOM 0 HE1 TYR A 9 0.401 -4.358 2.831 1.00 0.00 H new ATOM 0 HE2 TYR A 9 3.726 -2.042 4.221 1.00 0.00 H new ATOM 0 HH TYR A 9 3.323 -4.129 4.877 1.00 0.00 H new ATOM 115 N CYS A 10 1.890 -1.778 -1.911 1.00 0.00 N ATOM 116 CA CYS A 10 1.552 -3.009 -2.679 1.00 0.00 C ATOM 117 C CYS A 10 2.145 -4.310 -2.052 1.00 0.00 C ATOM 118 O CYS A 10 3.111 -4.887 -2.560 1.00 0.00 O ATOM 119 CB CYS A 10 1.880 -2.787 -4.169 1.00 0.00 C ATOM 120 SG CYS A 10 1.058 -4.039 -5.195 1.00 0.00 S ATOM 0 H CYS A 10 2.865 -1.490 -1.988 1.00 0.00 H new ATOM 0 HA CYS A 10 0.479 -3.188 -2.614 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.559 -1.791 -4.474 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.958 -2.835 -4.321 1.00 0.00 H new ATOM 125 N VAL A 11 1.522 -4.784 -0.958 1.00 0.00 N ATOM 126 CA VAL A 11 1.795 -6.126 -0.371 1.00 0.00 C ATOM 127 C VAL A 11 0.393 -6.674 0.014 1.00 0.00 C ATOM 128 O VAL A 11 -0.205 -6.230 1.024 1.00 0.00 O ATOM 129 CB VAL A 11 2.810 -6.109 0.827 1.00 0.00 C ATOM 130 CG1 VAL A 11 3.109 -7.523 1.376 1.00 0.00 C ATOM 131 CG2 VAL A 11 4.170 -5.438 0.524 1.00 0.00 C ATOM 132 OXT VAL A 11 -0.147 -7.549 -0.706 1.00 0.00 O ATOM 0 H VAL A 11 0.814 -4.254 -0.450 1.00 0.00 H new ATOM 0 HA VAL A 11 2.304 -6.773 -1.085 1.00 0.00 H new ATOM 0 HB VAL A 11 2.286 -5.505 1.568 1.00 0.00 H new ATOM 0 HG11 VAL A 11 3.816 -7.450 2.202 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.184 -7.979 1.729 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.538 -8.138 0.584 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.801 -5.476 1.412 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.662 -5.965 -0.293 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.007 -4.399 0.239 1.00 0.00 H new TER 142 VAL A 11