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 -2.913 -7.623 -0.776 1.00 0.00 N ATOM 2 CA ASP A 4 -3.653 -6.878 -1.821 1.00 0.00 C ATOM 3 C ASP A 4 -3.263 -5.367 -1.809 1.00 0.00 C ATOM 4 O ASP A 4 -3.174 -4.757 -0.738 1.00 0.00 O ATOM 5 CB ASP A 4 -5.168 -7.108 -1.602 1.00 0.00 C ATOM 6 CG ASP A 4 -5.616 -8.564 -1.756 1.00 0.00 C ATOM 7 OD1 ASP A 4 -6.527 -8.840 -2.561 1.00 0.00 O ATOM 8 OD2 ASP A 4 -5.023 -9.432 -1.076 1.00 0.00 O ATOM 0 HA ASP A 4 -3.387 -7.245 -2.812 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -5.435 -6.762 -0.603 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.723 -6.493 -2.311 1.00 0.00 H new ATOM 15 N CYS A 5 -3.006 -4.762 -2.987 1.00 0.00 N ATOM 16 CA CYS A 5 -2.379 -3.417 -3.054 1.00 0.00 C ATOM 17 C CYS A 5 -3.331 -2.221 -2.726 1.00 0.00 C ATOM 18 O CYS A 5 -4.400 -2.049 -3.320 1.00 0.00 O ATOM 19 CB CYS A 5 -1.678 -3.249 -4.416 1.00 0.00 C ATOM 20 SG CYS A 5 -0.606 -1.793 -4.336 1.00 0.00 S ATOM 0 H CYS A 5 -3.218 -5.173 -3.896 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.643 -3.377 -2.251 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.093 -4.138 -4.653 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.416 -3.133 -5.210 1.00 0.00 H new ATOM 25 N PHE A 6 -2.883 -1.377 -1.787 1.00 0.00 N ATOM 26 CA PHE A 6 -3.530 -0.085 -1.444 1.00 0.00 C ATOM 27 C PHE A 6 -2.707 1.088 -2.082 1.00 0.00 C ATOM 28 O PHE A 6 -1.565 0.913 -2.527 1.00 0.00 O ATOM 29 CB PHE A 6 -3.606 0.016 0.111 1.00 0.00 C ATOM 30 CG PHE A 6 -4.527 -0.998 0.822 1.00 0.00 C ATOM 31 CD1 PHE A 6 -4.028 -2.248 1.208 1.00 0.00 C ATOM 32 CD2 PHE A 6 -5.866 -0.688 1.084 1.00 0.00 C ATOM 33 CE1 PHE A 6 -4.855 -3.176 1.836 1.00 0.00 C ATOM 34 CE2 PHE A 6 -6.691 -1.615 1.717 1.00 0.00 C ATOM 35 CZ PHE A 6 -6.185 -2.858 2.092 1.00 0.00 C ATOM 0 H PHE A 6 -2.049 -1.567 -1.231 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.542 -0.021 -1.843 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.598 -0.100 0.510 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.939 1.021 0.372 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.994 -2.494 1.017 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -6.262 0.274 0.794 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.465 -4.141 2.124 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -7.724 -1.370 1.917 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.826 -3.576 2.582 1.00 0.00 H new ATOM 45 N TRP A 7 -3.277 2.310 -2.114 1.00 0.00 N ATOM 46 CA TRP A 7 -2.656 3.494 -2.789 1.00 0.00 C ATOM 47 C TRP A 7 -1.105 3.728 -2.684 1.00 0.00 C ATOM 48 O TRP A 7 -0.505 3.784 -3.767 1.00 0.00 O ATOM 49 CB TRP A 7 -3.533 4.745 -2.489 1.00 0.00 C ATOM 50 CG TRP A 7 -2.978 6.135 -2.870 1.00 0.00 C ATOM 51 CD1 TRP A 7 -2.736 7.195 -1.972 1.00 0.00 C ATOM 52 CD2 TRP A 7 -2.517 6.584 -4.093 1.00 0.00 C ATOM 53 NE1 TRP A 7 -2.161 8.311 -2.616 1.00 0.00 N ATOM 54 CE2 TRP A 7 -2.037 7.907 -3.934 1.00 0.00 C ATOM 55 CE3 TRP A 7 -2.390 5.921 -5.333 1.00 0.00 C ATOM 56 CZ2 TRP A 7 -1.457 8.588 -5.031 1.00 0.00 C ATOM 57 CZ3 TRP A 7 -1.832 6.613 -6.409 1.00 0.00 C ATOM 58 CH2 TRP A 7 -1.375 7.931 -6.261 1.00 0.00 C ATOM 0 H TRP A 7 -4.176 2.515 -1.678 1.00 0.00 H new ATOM 0 HA TRP A 7 -2.669 3.252 -3.852 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -4.485 4.615 -3.003 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -3.746 4.753 -1.420 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -2.964 7.157 -0.917 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.898 9.207 -2.206 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -2.718 4.898 -5.447 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -1.085 9.596 -4.919 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -1.751 6.127 -7.370 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -0.953 8.446 -7.111 1.00 0.00 H new HETATM 69 N NMK A 8 -0.414 3.868 -1.513 1.00 0.00 N HETATM 70 CA NMK A 8 1.092 3.786 -1.535 1.00 0.00 C HETATM 71 CB NMK A 8 1.724 5.136 -1.072 1.00 0.00 C HETATM 72 CG NMK A 8 1.390 6.412 -1.896 1.00 0.00 C HETATM 73 CD NMK A 8 2.339 6.761 -3.070 1.00 0.00 C HETATM 74 CE NMK A 8 2.464 5.785 -4.256 1.00 0.00 C HETATM 75 NZ NMK A 8 1.179 5.594 -4.965 1.00 0.00 N HETATM 76 C NMK A 8 1.657 2.497 -0.831 1.00 0.00 C HETATM 77 O NMK A 8 2.638 2.573 -0.085 1.00 0.00 O HETATM 78 CN NMK A 8 -1.130 3.977 -0.210 1.00 0.00 C ATOM 94 N TYR A 9 1.051 1.309 -1.071 1.00 0.00 N ATOM 95 CA TYR A 9 1.397 0.064 -0.324 1.00 0.00 C ATOM 96 C TYR A 9 0.982 -1.195 -1.153 1.00 0.00 C ATOM 97 O TYR A 9 -0.180 -1.609 -1.116 1.00 0.00 O ATOM 98 CB TYR A 9 0.728 0.134 1.087 1.00 0.00 C ATOM 99 CG TYR A 9 0.985 -1.056 2.026 1.00 0.00 C ATOM 100 CD1 TYR A 9 0.036 -2.079 2.129 1.00 0.00 C ATOM 101 CD2 TYR A 9 2.154 -1.125 2.791 1.00 0.00 C ATOM 102 CE1 TYR A 9 0.251 -3.155 2.985 1.00 0.00 C ATOM 103 CE2 TYR A 9 2.369 -2.204 3.647 1.00 0.00 C ATOM 104 CZ TYR A 9 1.418 -3.217 3.745 1.00 0.00 C ATOM 105 OH TYR A 9 1.645 -4.288 4.566 1.00 0.00 O ATOM 0 H TYR A 9 0.322 1.182 -1.773 1.00 0.00 H new ATOM 0 HA TYR A 9 2.473 -0.022 -0.175 1.00 0.00 H new ATOM 0 HB2 TYR A 9 1.072 1.041 1.583 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -0.349 0.235 0.950 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.869 -2.033 1.541 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.892 -0.340 2.718 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -0.486 -3.941 3.060 1.00 0.00 H new ATOM 0 HE2 TYR A 9 3.274 -2.255 4.235 1.00 0.00 H new ATOM 0 HH TYR A 9 2.505 -4.174 5.023 1.00 0.00 H new ATOM 115 N CYS A 10 1.929 -1.836 -1.863 1.00 0.00 N ATOM 116 CA CYS A 10 1.682 -3.146 -2.531 1.00 0.00 C ATOM 117 C CYS A 10 2.163 -4.361 -1.675 1.00 0.00 C ATOM 118 O CYS A 10 3.275 -4.871 -1.854 1.00 0.00 O ATOM 119 CB CYS A 10 2.270 -3.093 -3.959 1.00 0.00 C ATOM 120 SG CYS A 10 1.202 -2.193 -5.117 1.00 0.00 S ATOM 0 H CYS A 10 2.874 -1.476 -1.994 1.00 0.00 H new ATOM 0 HA CYS A 10 0.609 -3.316 -2.621 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.250 -2.616 -3.928 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.422 -4.109 -4.324 1.00 0.00 H new ATOM 125 N VAL A 11 1.290 -4.841 -0.770 1.00 0.00 N ATOM 126 CA VAL A 11 1.447 -6.164 -0.102 1.00 0.00 C ATOM 127 C VAL A 11 0.023 -6.786 -0.125 1.00 0.00 C ATOM 128 O VAL A 11 -0.286 -7.590 -1.037 1.00 0.00 O ATOM 129 CB VAL A 11 2.075 -6.082 1.335 1.00 0.00 C ATOM 130 CG1 VAL A 11 2.259 -7.469 1.993 1.00 0.00 C ATOM 131 CG2 VAL A 11 3.435 -5.352 1.417 1.00 0.00 C ATOM 132 OXT VAL A 11 -0.820 -6.469 0.750 1.00 0.00 O ATOM 0 H VAL A 11 0.456 -4.332 -0.476 1.00 0.00 H new ATOM 0 HA VAL A 11 2.169 -6.790 -0.627 1.00 0.00 H new ATOM 0 HB VAL A 11 1.334 -5.492 1.875 1.00 0.00 H new ATOM 0 HG11 VAL A 11 2.697 -7.347 2.984 1.00 0.00 H new ATOM 0 HG12 VAL A 11 1.290 -7.961 2.083 1.00 0.00 H new ATOM 0 HG13 VAL A 11 2.920 -8.079 1.377 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.785 -5.349 2.449 1.00 0.00 H new ATOM 0 HG22 VAL A 11 4.163 -5.866 0.789 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.318 -4.325 1.070 1.00 0.00 H new TER 142 VAL A 11