USER MOD reduce.3.24.130724 H: found=0, std=0, add=57, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 55 hydrogens (0 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 1 ARG N :NH3+ 129:sc= 0.0766 (180deg=-0.748) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.144 1.504 2.117 1.00 0.00 N ATOM 2 CA ARG A 1 -0.819 0.696 3.136 1.00 0.00 C ATOM 3 C ARG A 1 -1.113 -0.732 2.646 1.00 0.00 C ATOM 4 O ARG A 1 -0.820 -1.076 1.501 1.00 0.00 O ATOM 5 CB ARG A 1 -2.056 1.437 3.695 1.00 0.00 C ATOM 6 CG ARG A 1 -3.353 1.408 2.865 1.00 0.00 C ATOM 7 CD ARG A 1 -3.280 2.169 1.536 1.00 0.00 C ATOM 8 NE ARG A 1 -4.590 2.224 0.870 1.00 0.00 N ATOM 9 CZ ARG A 1 -5.151 1.243 0.140 1.00 0.00 C ATOM 10 NH1 ARG A 1 -4.535 0.072 -0.057 1.00 0.00 N ATOM 11 NH2 ARG A 1 -6.356 1.439 -0.405 1.00 0.00 N ATOM 0 H1 ARG A 1 -0.649 2.405 1.998 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.834 1.692 2.415 1.00 0.00 H new ATOM 0 H3 ARG A 1 -0.138 0.989 1.214 1.00 0.00 H new ATOM 0 HA ARG A 1 -0.137 0.565 3.976 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.279 1.020 4.677 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -1.780 2.481 3.846 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -3.614 0.370 2.660 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -4.161 1.827 3.464 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -2.920 3.182 1.716 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -2.557 1.686 0.879 1.00 0.00 H new ATOM 0 HE ARG A 1 -5.124 3.087 0.971 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -3.615 -0.095 0.351 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -4.985 -0.653 -0.615 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -6.841 2.326 -0.265 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -6.791 0.702 -0.960 1.00 0.00 H new ATOM 25 N ARG A 2 -1.669 -1.550 3.558 1.00 0.00 N ATOM 26 CA ARG A 2 -1.914 -2.996 3.484 1.00 0.00 C ATOM 27 C ARG A 2 -0.624 -3.799 3.694 1.00 0.00 C ATOM 28 O ARG A 2 -0.502 -4.484 4.708 1.00 0.00 O ATOM 29 CB ARG A 2 -2.645 -3.450 2.203 1.00 0.00 C ATOM 30 CG ARG A 2 -4.038 -2.830 2.020 1.00 0.00 C ATOM 31 CD ARG A 2 -4.677 -3.274 0.698 1.00 0.00 C ATOM 32 NE ARG A 2 -4.964 -4.719 0.679 1.00 0.00 N ATOM 33 CZ ARG A 2 -4.759 -5.562 -0.351 1.00 0.00 C ATOM 34 NH1 ARG A 2 -4.228 -5.156 -1.511 1.00 0.00 N ATOM 35 NH2 ARG A 2 -5.096 -6.849 -0.211 1.00 0.00 N ATOM 0 H ARG A 2 -1.988 -1.175 4.451 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.597 -3.210 4.306 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.031 -3.197 1.339 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.742 -4.536 2.219 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.680 -3.120 2.852 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.960 -1.743 2.042 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.601 -2.719 0.538 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.010 -3.026 -0.128 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.357 -5.121 1.530 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.964 -4.179 -1.637 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.088 -5.824 -2.269 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -5.501 -7.178 0.665 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.948 -7.502 -0.981 1.00 0.00 H new ATOM 49 N TRP A 3 0.317 -3.721 2.741 1.00 0.00 N ATOM 50 CA TRP A 3 1.558 -4.498 2.717 1.00 0.00 C ATOM 51 C TRP A 3 2.586 -3.924 1.721 1.00 0.00 C ATOM 52 O TRP A 3 3.659 -4.507 1.564 1.00 0.00 O ATOM 53 CB TRP A 3 1.241 -5.972 2.393 1.00 0.00 C ATOM 54 CG TRP A 3 0.385 -6.223 1.184 1.00 0.00 C ATOM 55 CD1 TRP A 3 -0.951 -6.430 1.210 1.00 0.00 C ATOM 56 CD2 TRP A 3 0.763 -6.306 -0.226 1.00 0.00 C ATOM 57 NE1 TRP A 3 -1.430 -6.595 -0.068 1.00 0.00 N ATOM 58 CE2 TRP A 3 -0.417 -6.529 -1.000 1.00 0.00 C ATOM 59 CE3 TRP A 3 1.982 -6.223 -0.936 1.00 0.00 C ATOM 60 CZ2 TRP A 3 -0.393 -6.636 -2.400 1.00 0.00 C ATOM 61 CZ3 TRP A 3 2.019 -6.332 -2.339 1.00 0.00 C ATOM 62 CH2 TRP A 3 0.836 -6.532 -3.071 1.00 0.00 C ATOM 0 H TRP A 3 0.229 -3.094 1.941 1.00 0.00 H new ATOM 0 HA TRP A 3 2.013 -4.436 3.706 1.00 0.00 H new ATOM 0 HB2 TRP A 3 2.184 -6.502 2.260 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.747 -6.413 3.259 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.554 -6.461 2.105 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.412 -6.747 -0.298 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.903 -6.073 -0.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.307 -6.796 -2.953 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.964 -6.261 -2.857 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.872 -6.606 -4.148 1.00 0.00 H new ATOM 73 N PHE A 4 2.275 -2.797 1.061 1.00 0.00 N ATOM 74 CA PHE A 4 3.067 -2.208 -0.019 1.00 0.00 C ATOM 75 C PHE A 4 3.512 -0.776 0.330 1.00 0.00 C ATOM 76 O PHE A 4 3.539 -0.412 1.507 1.00 0.00 O ATOM 77 CB PHE A 4 2.296 -2.359 -1.345 1.00 0.00 C ATOM 78 CG PHE A 4 0.862 -1.845 -1.399 1.00 0.00 C ATOM 79 CD1 PHE A 4 0.579 -0.464 -1.395 1.00 0.00 C ATOM 80 CD2 PHE A 4 -0.197 -2.762 -1.548 1.00 0.00 C ATOM 81 CE1 PHE A 4 -0.739 -0.008 -1.572 1.00 0.00 C ATOM 82 CE2 PHE A 4 -1.515 -2.307 -1.723 1.00 0.00 C ATOM 83 CZ PHE A 4 -1.783 -0.930 -1.750 1.00 0.00 C ATOM 0 H PHE A 4 1.437 -2.257 1.275 1.00 0.00 H new ATOM 0 HA PHE A 4 4.007 -2.744 -0.150 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.864 -1.848 -2.122 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.282 -3.417 -1.605 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.379 0.248 -1.255 1.00 0.00 H new ATOM 0 HD2 PHE A 4 0.006 -3.823 -1.528 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.949 1.051 -1.571 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.321 -3.017 -1.837 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.792 -0.579 -1.908 1.00 0.00 H new ATOM 93 N TRP A 5 3.923 -0.001 -0.689 1.00 0.00 N ATOM 94 CA TRP A 5 4.534 1.332 -0.617 1.00 0.00 C ATOM 95 C TRP A 5 3.775 2.384 0.220 1.00 0.00 C ATOM 96 O TRP A 5 4.342 3.435 0.517 1.00 0.00 O ATOM 97 CB TRP A 5 4.724 1.847 -2.055 1.00 0.00 C ATOM 98 CG TRP A 5 3.472 2.352 -2.716 1.00 0.00 C ATOM 99 CD1 TRP A 5 2.986 3.604 -2.575 1.00 0.00 C ATOM 100 CD2 TRP A 5 2.486 1.643 -3.532 1.00 0.00 C ATOM 101 NE1 TRP A 5 1.772 3.718 -3.211 1.00 0.00 N ATOM 102 CE2 TRP A 5 1.386 2.522 -3.776 1.00 0.00 C ATOM 103 CE3 TRP A 5 2.384 0.338 -4.059 1.00 0.00 C ATOM 104 CZ2 TRP A 5 0.227 2.116 -4.451 1.00 0.00 C ATOM 105 CZ3 TRP A 5 1.233 -0.078 -4.756 1.00 0.00 C ATOM 106 CH2 TRP A 5 0.152 0.802 -4.942 1.00 0.00 C ATOM 0 H TRP A 5 3.828 -0.316 -1.654 1.00 0.00 H new ATOM 0 HA TRP A 5 5.477 1.202 -0.087 1.00 0.00 H new ATOM 0 HB2 TRP A 5 5.461 2.650 -2.044 1.00 0.00 H new ATOM 0 HB3 TRP A 5 5.139 1.042 -2.662 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.480 4.401 -2.040 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.227 4.579 -3.258 1.00 0.00 H new ATOM 0 HE3 TRP A 5 3.203 -0.354 -3.926 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -0.595 2.802 -4.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 1.180 -1.082 -5.151 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -0.734 0.468 -5.461 1.00 0.00 H new