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 17:sc= 0.992 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 4 -2.348 -7.060 0.837 1.00 0.00 N ATOM 2 CA ASP A 4 -3.409 -6.436 0.016 1.00 0.00 C ATOM 3 C ASP A 4 -2.916 -5.097 -0.616 1.00 0.00 C ATOM 4 O ASP A 4 -2.416 -4.218 0.093 1.00 0.00 O ATOM 5 CB ASP A 4 -4.669 -6.260 0.899 1.00 0.00 C ATOM 6 CG ASP A 4 -5.294 -7.571 1.380 1.00 0.00 C ATOM 7 OD1 ASP A 4 -4.544 -8.419 1.915 1.00 0.00 O ATOM 8 OD2 ASP A 4 -6.513 -7.761 1.209 1.00 0.00 O ATOM 0 HA ASP A 4 -3.666 -7.079 -0.826 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.407 -5.657 1.768 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.416 -5.701 0.336 1.00 0.00 H new ATOM 15 N CYS A 5 -3.039 -4.946 -1.948 1.00 0.00 N ATOM 16 CA CYS A 5 -2.430 -3.805 -2.681 1.00 0.00 C ATOM 17 C CYS A 5 -3.355 -2.549 -2.770 1.00 0.00 C ATOM 18 O CYS A 5 -4.472 -2.605 -3.293 1.00 0.00 O ATOM 19 CB CYS A 5 -1.982 -4.351 -4.055 1.00 0.00 C ATOM 20 SG CYS A 5 -1.178 -3.085 -5.068 1.00 0.00 S ATOM 0 H CYS A 5 -3.553 -5.595 -2.544 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.569 -3.422 -2.133 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.295 -5.184 -3.906 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.848 -4.743 -4.588 1.00 0.00 H new ATOM 25 N PHE A 6 -2.868 -1.410 -2.247 1.00 0.00 N ATOM 26 CA PHE A 6 -3.611 -0.122 -2.200 1.00 0.00 C ATOM 27 C PHE A 6 -2.640 1.102 -2.394 1.00 0.00 C ATOM 28 O PHE A 6 -1.450 0.940 -2.684 1.00 0.00 O ATOM 29 CB PHE A 6 -4.551 -0.106 -0.949 1.00 0.00 C ATOM 30 CG PHE A 6 -3.952 -0.329 0.458 1.00 0.00 C ATOM 31 CD1 PHE A 6 -3.371 0.731 1.161 1.00 0.00 C ATOM 32 CD2 PHE A 6 -4.052 -1.582 1.072 1.00 0.00 C ATOM 33 CE1 PHE A 6 -2.912 0.545 2.464 1.00 0.00 C ATOM 34 CE2 PHE A 6 -3.602 -1.765 2.378 1.00 0.00 C ATOM 35 CZ PHE A 6 -3.034 -0.701 3.073 1.00 0.00 C ATOM 0 H PHE A 6 -1.936 -1.349 -1.838 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.289 -0.019 -3.047 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.062 0.857 -0.937 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.313 -0.870 -1.104 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.277 1.699 0.692 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.481 -2.412 0.531 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.462 1.367 3.001 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.694 -2.732 2.851 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.687 -0.842 4.086 1.00 0.00 H new ATOM 45 N TRP A 7 -3.160 2.345 -2.313 1.00 0.00 N ATOM 46 CA TRP A 7 -2.468 3.574 -2.820 1.00 0.00 C ATOM 47 C TRP A 7 -0.933 3.777 -2.556 1.00 0.00 C ATOM 48 O TRP A 7 -0.227 3.791 -3.572 1.00 0.00 O ATOM 49 CB TRP A 7 -3.371 4.799 -2.498 1.00 0.00 C ATOM 50 CG TRP A 7 -2.829 6.221 -2.754 1.00 0.00 C ATOM 51 CD1 TRP A 7 -2.817 7.263 -1.805 1.00 0.00 C ATOM 52 CD2 TRP A 7 -2.314 6.778 -3.908 1.00 0.00 C ATOM 53 NE1 TRP A 7 -2.348 8.474 -2.352 1.00 0.00 N ATOM 54 CE2 TRP A 7 -2.059 8.151 -3.667 1.00 0.00 C ATOM 55 CE3 TRP A 7 -2.011 6.202 -5.162 1.00 0.00 C ATOM 56 CZ2 TRP A 7 -1.557 8.973 -4.704 1.00 0.00 C ATOM 57 CZ3 TRP A 7 -1.503 7.025 -6.170 1.00 0.00 C ATOM 58 CH2 TRP A 7 -1.290 8.393 -5.948 1.00 0.00 C ATOM 0 H TRP A 7 -4.071 2.537 -1.896 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.370 3.428 -3.896 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.290 4.690 -3.074 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.645 4.737 -1.445 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.131 7.147 -0.778 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.245 9.377 -1.888 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -2.169 5.148 -5.338 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.384 10.026 -4.538 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -1.271 6.601 -7.136 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -0.913 9.009 -6.751 1.00 0.00 H new HETATM 69 N NMK A 8 -0.366 3.928 -1.319 1.00 0.00 N HETATM 70 CA NMK A 8 1.135 3.861 -1.188 1.00 0.00 C HETATM 71 CB NMK A 8 1.705 5.199 -0.620 1.00 0.00 C HETATM 72 CG NMK A 8 1.455 6.469 -1.474 1.00 0.00 C HETATM 73 CD NMK A 8 2.325 6.547 -2.755 1.00 0.00 C HETATM 74 CE NMK A 8 1.866 7.563 -3.815 1.00 0.00 C HETATM 75 NZ NMK A 8 1.982 8.957 -3.334 1.00 0.00 N HETATM 76 C NMK A 8 1.645 2.550 -0.491 1.00 0.00 C HETATM 77 O NMK A 8 2.553 2.591 0.345 1.00 0.00 O HETATM 78 CN NMK A 8 -1.203 4.079 -0.097 1.00 0.00 C ATOM 94 N TYR A 9 1.078 1.378 -0.856 1.00 0.00 N ATOM 95 CA TYR A 9 1.423 0.071 -0.231 1.00 0.00 C ATOM 96 C TYR A 9 0.938 -1.061 -1.190 1.00 0.00 C ATOM 97 O TYR A 9 -0.264 -1.332 -1.255 1.00 0.00 O ATOM 98 CB TYR A 9 0.801 -0.005 1.203 1.00 0.00 C ATOM 99 CG TYR A 9 0.909 -1.367 1.910 1.00 0.00 C ATOM 100 CD1 TYR A 9 -0.140 -2.279 1.771 1.00 0.00 C ATOM 101 CD2 TYR A 9 2.068 -1.754 2.591 1.00 0.00 C ATOM 102 CE1 TYR A 9 -0.027 -3.564 2.280 1.00 0.00 C ATOM 103 CE2 TYR A 9 2.181 -3.049 3.101 1.00 0.00 C ATOM 104 CZ TYR A 9 1.137 -3.956 2.930 1.00 0.00 C ATOM 105 OH TYR A 9 1.297 -5.280 3.239 1.00 0.00 O ATOM 0 H TYR A 9 0.371 1.306 -1.588 1.00 0.00 H new ATOM 0 HA TYR A 9 2.498 -0.048 -0.096 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.284 0.746 1.828 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -0.253 0.265 1.136 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -1.046 -1.981 1.263 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.877 -1.050 2.723 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -0.845 -4.261 2.171 1.00 0.00 H new ATOM 0 HE2 TYR A 9 3.076 -3.347 3.627 1.00 0.00 H new ATOM 0 HH TYR A 9 0.668 -5.817 2.713 1.00 0.00 H new ATOM 115 N CYS A 10 1.850 -1.759 -1.896 1.00 0.00 N ATOM 116 CA CYS A 10 1.464 -2.903 -2.773 1.00 0.00 C ATOM 117 C CYS A 10 2.003 -4.288 -2.288 1.00 0.00 C ATOM 118 O CYS A 10 2.808 -4.927 -2.972 1.00 0.00 O ATOM 119 CB CYS A 10 1.791 -2.519 -4.231 1.00 0.00 C ATOM 120 SG CYS A 10 0.770 -3.501 -5.354 1.00 0.00 S ATOM 0 H CYS A 10 2.850 -1.560 -1.883 1.00 0.00 H new ATOM 0 HA CYS A 10 0.389 -3.074 -2.711 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.606 -1.456 -4.389 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.847 -2.693 -4.436 1.00 0.00 H new ATOM 125 N VAL A 11 1.544 -4.755 -1.108 1.00 0.00 N ATOM 126 CA VAL A 11 1.948 -6.075 -0.535 1.00 0.00 C ATOM 127 C VAL A 11 0.676 -6.676 0.139 1.00 0.00 C ATOM 128 O VAL A 11 0.444 -6.486 1.358 1.00 0.00 O ATOM 129 CB VAL A 11 3.203 -5.975 0.410 1.00 0.00 C ATOM 130 CG1 VAL A 11 3.615 -7.337 1.018 1.00 0.00 C ATOM 131 CG2 VAL A 11 4.469 -5.368 -0.236 1.00 0.00 C ATOM 132 OXT VAL A 11 -0.124 -7.346 -0.554 1.00 0.00 O ATOM 0 H VAL A 11 0.887 -4.239 -0.522 1.00 0.00 H new ATOM 0 HA VAL A 11 2.295 -6.751 -1.316 1.00 0.00 H new ATOM 0 HB VAL A 11 2.847 -5.294 1.183 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.486 -7.201 1.659 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.790 -7.737 1.607 1.00 0.00 H new ATOM 0 HG13 VAL A 11 3.860 -8.034 0.217 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.275 -5.343 0.497 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.771 -5.978 -1.088 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.255 -4.354 -0.574 1.00 0.00 H new TER 142 VAL A 11