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 -3.247 -7.856 -1.885 1.00 0.00 N ATOM 2 CA ASP A 4 -3.879 -6.891 -2.815 1.00 0.00 C ATOM 3 C ASP A 4 -3.441 -5.425 -2.505 1.00 0.00 C ATOM 4 O ASP A 4 -3.336 -5.029 -1.339 1.00 0.00 O ATOM 5 CB ASP A 4 -5.413 -7.094 -2.759 1.00 0.00 C ATOM 6 CG ASP A 4 -5.884 -8.459 -3.265 1.00 0.00 C ATOM 7 OD1 ASP A 4 -6.745 -8.510 -4.165 1.00 0.00 O ATOM 8 OD2 ASP A 4 -5.362 -9.482 -2.768 1.00 0.00 O ATOM 0 HA ASP A 4 -3.543 -7.076 -3.835 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -5.748 -6.965 -1.730 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.893 -6.314 -3.350 1.00 0.00 H new ATOM 15 N CYS A 5 -3.147 -4.618 -3.545 1.00 0.00 N ATOM 16 CA CYS A 5 -2.412 -3.340 -3.364 1.00 0.00 C ATOM 17 C CYS A 5 -3.262 -2.149 -2.813 1.00 0.00 C ATOM 18 O CYS A 5 -4.299 -1.778 -3.370 1.00 0.00 O ATOM 19 CB CYS A 5 -1.691 -3.003 -4.686 1.00 0.00 C ATOM 20 SG CYS A 5 -0.479 -1.689 -4.404 1.00 0.00 S ATOM 0 H CYS A 5 -3.402 -4.822 -4.511 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.685 -3.492 -2.567 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.194 -3.891 -5.077 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.416 -2.687 -5.436 1.00 0.00 H new ATOM 25 N PHE A 6 -2.772 -1.531 -1.724 1.00 0.00 N ATOM 26 CA PHE A 6 -3.307 -0.256 -1.189 1.00 0.00 C ATOM 27 C PHE A 6 -2.578 0.956 -1.866 1.00 0.00 C ATOM 28 O PHE A 6 -1.462 0.831 -2.385 1.00 0.00 O ATOM 29 CB PHE A 6 -3.121 -0.363 0.353 1.00 0.00 C ATOM 30 CG PHE A 6 -3.662 0.794 1.206 1.00 0.00 C ATOM 31 CD1 PHE A 6 -2.780 1.600 1.934 1.00 0.00 C ATOM 32 CD2 PHE A 6 -5.037 1.040 1.281 1.00 0.00 C ATOM 33 CE1 PHE A 6 -3.266 2.647 2.713 1.00 0.00 C ATOM 34 CE2 PHE A 6 -5.521 2.088 2.061 1.00 0.00 C ATOM 35 CZ PHE A 6 -4.635 2.893 2.773 1.00 0.00 C ATOM 0 H PHE A 6 -1.989 -1.900 -1.184 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.360 -0.082 -1.409 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.600 -1.283 0.688 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -2.055 -0.465 0.559 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.718 1.409 1.892 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.726 0.415 0.732 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.581 3.268 3.271 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -6.583 2.276 2.114 1.00 0.00 H new ATOM 0 HZ PHE A 6 -5.010 3.709 3.372 1.00 0.00 H new ATOM 45 N TRP A 7 -3.222 2.138 -1.875 1.00 0.00 N ATOM 46 CA TRP A 7 -2.763 3.322 -2.663 1.00 0.00 C ATOM 47 C TRP A 7 -1.235 3.682 -2.715 1.00 0.00 C ATOM 48 O TRP A 7 -0.747 3.762 -3.852 1.00 0.00 O ATOM 49 CB TRP A 7 -3.706 4.514 -2.331 1.00 0.00 C ATOM 50 CG TRP A 7 -3.342 5.900 -2.903 1.00 0.00 C ATOM 51 CD1 TRP A 7 -3.086 7.060 -2.146 1.00 0.00 C ATOM 52 CD2 TRP A 7 -3.135 6.271 -4.217 1.00 0.00 C ATOM 53 NE1 TRP A 7 -2.757 8.162 -2.964 1.00 0.00 N ATOM 54 CE2 TRP A 7 -2.805 7.647 -4.248 1.00 0.00 C ATOM 55 CE3 TRP A 7 -3.133 5.505 -5.403 1.00 0.00 C ATOM 56 CZ2 TRP A 7 -2.521 8.280 -5.482 1.00 0.00 C ATOM 57 CZ3 TRP A 7 -2.863 6.148 -6.614 1.00 0.00 C ATOM 58 CH2 TRP A 7 -2.566 7.518 -6.653 1.00 0.00 C ATOM 0 H TRP A 7 -4.074 2.310 -1.341 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.851 3.022 -3.707 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.706 4.258 -2.683 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.763 4.604 -1.246 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -3.136 7.101 -1.068 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.536 9.115 -2.676 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -3.336 4.445 -5.375 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -2.274 9.331 -5.518 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -2.883 5.582 -7.533 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -2.369 7.992 -7.603 1.00 0.00 H new HETATM 69 N NMK A 8 -0.454 3.900 -1.618 1.00 0.00 N HETATM 70 CA NMK A 8 1.045 3.851 -1.765 1.00 0.00 C HETATM 71 CB NMK A 8 1.665 5.248 -1.445 1.00 0.00 C HETATM 72 CG NMK A 8 1.265 6.402 -2.399 1.00 0.00 C HETATM 73 CD NMK A 8 2.022 6.395 -3.752 1.00 0.00 C HETATM 74 CE NMK A 8 1.183 6.848 -4.961 1.00 0.00 C HETATM 75 NZ NMK A 8 0.368 5.726 -5.478 1.00 0.00 N HETATM 76 C NMK A 8 1.717 2.631 -1.035 1.00 0.00 C HETATM 77 O NMK A 8 2.791 2.783 -0.444 1.00 0.00 O HETATM 78 CN NMK A 8 -1.062 4.126 -0.278 1.00 0.00 C ATOM 94 N TYR A 9 1.121 1.413 -1.085 1.00 0.00 N ATOM 95 CA TYR A 9 1.682 0.216 -0.393 1.00 0.00 C ATOM 96 C TYR A 9 1.112 -1.096 -1.020 1.00 0.00 C ATOM 97 O TYR A 9 -0.053 -1.440 -0.800 1.00 0.00 O ATOM 98 CB TYR A 9 1.406 0.310 1.142 1.00 0.00 C ATOM 99 CG TYR A 9 2.211 -0.676 2.002 1.00 0.00 C ATOM 100 CD1 TYR A 9 3.538 -0.390 2.342 1.00 0.00 C ATOM 101 CD2 TYR A 9 1.631 -1.869 2.446 1.00 0.00 C ATOM 102 CE1 TYR A 9 4.275 -1.287 3.113 1.00 0.00 C ATOM 103 CE2 TYR A 9 2.369 -2.763 3.220 1.00 0.00 C ATOM 104 CZ TYR A 9 3.691 -2.472 3.549 1.00 0.00 C ATOM 105 OH TYR A 9 4.422 -3.352 4.302 1.00 0.00 O ATOM 0 H TYR A 9 0.256 1.230 -1.594 1.00 0.00 H new ATOM 0 HA TYR A 9 2.763 0.190 -0.531 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.626 1.324 1.475 1.00 0.00 H new ATOM 0 HB3 TYR A 9 0.344 0.140 1.317 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.993 0.530 2.005 1.00 0.00 H new ATOM 0 HD2 TYR A 9 0.608 -2.098 2.188 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.299 -1.062 3.372 1.00 0.00 H new ATOM 0 HE2 TYR A 9 1.916 -3.681 3.564 1.00 0.00 H new ATOM 0 HH TYR A 9 3.868 -4.129 4.526 1.00 0.00 H new ATOM 115 N CYS A 10 1.930 -1.853 -1.775 1.00 0.00 N ATOM 116 CA CYS A 10 1.501 -3.158 -2.345 1.00 0.00 C ATOM 117 C CYS A 10 1.711 -4.363 -1.371 1.00 0.00 C ATOM 118 O CYS A 10 2.839 -4.694 -0.997 1.00 0.00 O ATOM 119 CB CYS A 10 2.151 -3.343 -3.729 1.00 0.00 C ATOM 120 SG CYS A 10 1.359 -2.285 -4.974 1.00 0.00 S ATOM 0 H CYS A 10 2.888 -1.591 -2.007 1.00 0.00 H new ATOM 0 HA CYS A 10 0.420 -3.141 -2.483 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.213 -3.106 -3.669 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.074 -4.387 -4.033 1.00 0.00 H new ATOM 125 N VAL A 11 0.596 -5.002 -0.970 1.00 0.00 N ATOM 126 CA VAL A 11 0.595 -6.188 -0.070 1.00 0.00 C ATOM 127 C VAL A 11 -0.579 -7.126 -0.507 1.00 0.00 C ATOM 128 O VAL A 11 -0.595 -7.595 -1.672 1.00 0.00 O ATOM 129 CB VAL A 11 0.655 -5.730 1.435 1.00 0.00 C ATOM 130 CG1 VAL A 11 -0.559 -4.908 1.941 1.00 0.00 C ATOM 131 CG2 VAL A 11 0.908 -6.901 2.407 1.00 0.00 C ATOM 132 OXT VAL A 11 -1.517 -7.394 0.278 1.00 0.00 O ATOM 0 H VAL A 11 -0.339 -4.714 -1.259 1.00 0.00 H new ATOM 0 HA VAL A 11 1.491 -6.803 -0.161 1.00 0.00 H new ATOM 0 HB VAL A 11 1.510 -5.053 1.435 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.410 -4.647 2.989 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.653 -3.997 1.350 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.468 -5.502 1.840 1.00 0.00 H new ATOM 0 HG21 VAL A 11 0.939 -6.525 3.430 1.00 0.00 H new ATOM 0 HG22 VAL A 11 0.104 -7.632 2.314 1.00 0.00 H new ATOM 0 HG23 VAL A 11 1.859 -7.375 2.166 1.00 0.00 H new TER 142 VAL A 11