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 16:sc= 1.03 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 4 -1.701 -7.217 0.530 1.00 0.00 N ATOM 2 CA ASP A 4 -2.732 -6.291 -0.010 1.00 0.00 C ATOM 3 C ASP A 4 -2.160 -5.145 -0.908 1.00 0.00 C ATOM 4 O ASP A 4 -1.072 -4.626 -0.644 1.00 0.00 O ATOM 5 CB ASP A 4 -3.546 -5.746 1.189 1.00 0.00 C ATOM 6 CG ASP A 4 -4.312 -6.805 1.981 1.00 0.00 C ATOM 7 OD1 ASP A 4 -5.533 -6.655 2.180 1.00 0.00 O ATOM 8 OD2 ASP A 4 -3.676 -7.806 2.381 1.00 0.00 O ATOM 0 HA ASP A 4 -3.376 -6.849 -0.690 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -2.866 -5.228 1.866 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -4.255 -5.005 0.821 1.00 0.00 H new ATOM 15 N CYS A 5 -2.900 -4.744 -1.965 1.00 0.00 N ATOM 16 CA CYS A 5 -2.457 -3.684 -2.914 1.00 0.00 C ATOM 17 C CYS A 5 -3.407 -2.448 -2.888 1.00 0.00 C ATOM 18 O CYS A 5 -4.551 -2.505 -3.347 1.00 0.00 O ATOM 19 CB CYS A 5 -2.275 -4.336 -4.299 1.00 0.00 C ATOM 20 SG CYS A 5 -1.304 -3.308 -5.435 1.00 0.00 S ATOM 0 H CYS A 5 -3.814 -5.138 -2.188 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.495 -3.267 -2.615 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.784 -5.302 -4.180 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.254 -4.529 -4.737 1.00 0.00 H new ATOM 25 N PHE A 6 -2.920 -1.333 -2.318 1.00 0.00 N ATOM 26 CA PHE A 6 -3.687 -0.068 -2.153 1.00 0.00 C ATOM 27 C PHE A 6 -2.748 1.186 -2.286 1.00 0.00 C ATOM 28 O PHE A 6 -1.548 1.064 -2.554 1.00 0.00 O ATOM 29 CB PHE A 6 -4.579 -0.160 -0.871 1.00 0.00 C ATOM 30 CG PHE A 6 -3.922 -0.437 0.500 1.00 0.00 C ATOM 31 CD1 PHE A 6 -3.394 0.611 1.259 1.00 0.00 C ATOM 32 CD2 PHE A 6 -3.936 -1.730 1.038 1.00 0.00 C ATOM 33 CE1 PHE A 6 -2.903 0.376 2.542 1.00 0.00 C ATOM 34 CE2 PHE A 6 -3.465 -1.961 2.328 1.00 0.00 C ATOM 35 CZ PHE A 6 -2.948 -0.908 3.078 1.00 0.00 C ATOM 0 H PHE A 6 -1.970 -1.275 -1.951 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.396 0.077 -2.968 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.126 0.779 -0.786 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.317 -0.944 -1.043 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.366 1.610 0.849 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -4.314 -2.553 0.449 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.488 1.189 3.120 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.501 -2.956 2.746 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.581 -1.088 4.078 1.00 0.00 H new ATOM 45 N TRP A 7 -3.307 2.409 -2.160 1.00 0.00 N ATOM 46 CA TRP A 7 -2.649 3.693 -2.573 1.00 0.00 C ATOM 47 C TRP A 7 -1.087 3.873 -2.462 1.00 0.00 C ATOM 48 O TRP A 7 -0.498 3.983 -3.543 1.00 0.00 O ATOM 49 CB TRP A 7 -3.509 4.868 -2.012 1.00 0.00 C ATOM 50 CG TRP A 7 -2.929 6.301 -2.009 1.00 0.00 C ATOM 51 CD1 TRP A 7 -2.799 7.116 -0.865 1.00 0.00 C ATOM 52 CD2 TRP A 7 -2.369 7.034 -3.039 1.00 0.00 C ATOM 53 NE1 TRP A 7 -2.205 8.358 -1.161 1.00 0.00 N ATOM 54 CE2 TRP A 7 -1.943 8.283 -2.518 1.00 0.00 C ATOM 55 CE3 TRP A 7 -2.096 6.688 -4.379 1.00 0.00 C ATOM 56 CZ2 TRP A 7 -1.271 9.207 -3.353 1.00 0.00 C ATOM 57 CZ3 TRP A 7 -1.437 7.614 -5.191 1.00 0.00 C ATOM 58 CH2 TRP A 7 -1.037 8.858 -4.686 1.00 0.00 C ATOM 0 H TRP A 7 -4.238 2.547 -1.766 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.651 3.675 -3.663 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.439 4.893 -2.581 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.771 4.619 -0.984 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.118 6.821 0.124 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.013 9.132 -0.525 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -2.391 5.725 -4.770 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -0.946 10.162 -2.968 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -1.233 7.368 -6.223 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -0.539 9.560 -5.338 1.00 0.00 H new HETATM 69 N NMK A 8 -0.385 3.906 -1.284 1.00 0.00 N HETATM 70 CA NMK A 8 1.123 3.812 -1.326 1.00 0.00 C HETATM 71 CB NMK A 8 1.817 5.156 -0.942 1.00 0.00 C HETATM 72 CG NMK A 8 1.615 5.696 0.490 1.00 0.00 C HETATM 73 CD NMK A 8 2.514 6.913 0.791 1.00 0.00 C HETATM 74 CE NMK A 8 2.323 7.448 2.220 1.00 0.00 C HETATM 75 NZ NMK A 8 3.223 8.600 2.453 1.00 0.00 N HETATM 76 C NMK A 8 1.698 2.495 -0.697 1.00 0.00 C HETATM 77 O NMK A 8 2.639 2.526 0.103 1.00 0.00 O HETATM 78 CN NMK A 8 -1.089 3.773 0.022 1.00 0.00 C ATOM 94 N TYR A 9 1.108 1.333 -1.059 1.00 0.00 N ATOM 95 CA TYR A 9 1.417 0.029 -0.412 1.00 0.00 C ATOM 96 C TYR A 9 0.964 -1.127 -1.360 1.00 0.00 C ATOM 97 O TYR A 9 -0.237 -1.334 -1.547 1.00 0.00 O ATOM 98 CB TYR A 9 0.725 -0.019 0.991 1.00 0.00 C ATOM 99 CG TYR A 9 0.846 -1.346 1.761 1.00 0.00 C ATOM 100 CD1 TYR A 9 -0.124 -2.332 1.557 1.00 0.00 C ATOM 101 CD2 TYR A 9 1.932 -1.617 2.599 1.00 0.00 C ATOM 102 CE1 TYR A 9 -0.003 -3.574 2.163 1.00 0.00 C ATOM 103 CE2 TYR A 9 2.054 -2.871 3.203 1.00 0.00 C ATOM 104 CZ TYR A 9 1.090 -3.851 2.970 1.00 0.00 C ATOM 105 OH TYR A 9 1.284 -5.141 3.387 1.00 0.00 O ATOM 0 H TYR A 9 0.410 1.268 -1.800 1.00 0.00 H new ATOM 0 HA TYR A 9 2.488 -0.091 -0.247 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.145 0.775 1.608 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -0.333 0.206 0.859 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.974 -2.125 0.923 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.677 -0.856 2.780 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -0.762 -4.327 2.006 1.00 0.00 H new ATOM 0 HE2 TYR A 9 2.894 -3.081 3.849 1.00 0.00 H new ATOM 0 HH TYR A 9 0.743 -5.747 2.839 1.00 0.00 H new ATOM 115 N CYS A 10 1.902 -1.934 -1.886 1.00 0.00 N ATOM 116 CA CYS A 10 1.563 -3.252 -2.500 1.00 0.00 C ATOM 117 C CYS A 10 2.437 -4.402 -1.919 1.00 0.00 C ATOM 118 O CYS A 10 3.448 -4.804 -2.501 1.00 0.00 O ATOM 119 CB CYS A 10 1.519 -3.120 -4.038 1.00 0.00 C ATOM 120 SG CYS A 10 0.051 -2.162 -4.485 1.00 0.00 S ATOM 0 H CYS A 10 2.897 -1.709 -1.904 1.00 0.00 H new ATOM 0 HA CYS A 10 0.555 -3.557 -2.219 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.420 -2.626 -4.403 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.485 -4.105 -4.503 1.00 0.00 H new ATOM 125 N VAL A 11 2.010 -4.917 -0.750 1.00 0.00 N ATOM 126 CA VAL A 11 2.603 -6.117 -0.103 1.00 0.00 C ATOM 127 C VAL A 11 1.373 -6.903 0.440 1.00 0.00 C ATOM 128 O VAL A 11 0.949 -7.886 -0.210 1.00 0.00 O ATOM 129 CB VAL A 11 3.684 -5.759 0.978 1.00 0.00 C ATOM 130 CG1 VAL A 11 4.232 -6.996 1.721 1.00 0.00 C ATOM 131 CG2 VAL A 11 4.892 -4.960 0.439 1.00 0.00 C ATOM 132 OXT VAL A 11 0.770 -6.525 1.480 1.00 0.00 O ATOM 0 H VAL A 11 1.238 -4.513 -0.219 1.00 0.00 H new ATOM 0 HA VAL A 11 3.180 -6.729 -0.797 1.00 0.00 H new ATOM 0 HB VAL A 11 3.128 -5.124 1.667 1.00 0.00 H new ATOM 0 HG11 VAL A 11 4.975 -6.681 2.454 1.00 0.00 H new ATOM 0 HG12 VAL A 11 3.414 -7.507 2.229 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.695 -7.675 1.005 1.00 0.00 H new ATOM 0 HG21 VAL A 11 5.587 -4.757 1.254 1.00 0.00 H new ATOM 0 HG22 VAL A 11 5.397 -5.541 -0.333 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.545 -4.018 0.015 1.00 0.00 H new TER 142 VAL A 11