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+ -169:sc= 0.13 (180deg=-0.152) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -0.322 1.606 1.974 1.00 0.00 N ATOM 2 CA ARG A 1 -1.297 0.839 2.750 1.00 0.00 C ATOM 3 C ARG A 1 -0.994 -0.667 2.681 1.00 0.00 C ATOM 4 O ARG A 1 -0.215 -1.109 1.840 1.00 0.00 O ATOM 5 CB ARG A 1 -2.732 1.102 2.242 1.00 0.00 C ATOM 6 CG ARG A 1 -3.181 2.575 2.240 1.00 0.00 C ATOM 7 CD ARG A 1 -2.873 3.333 0.940 1.00 0.00 C ATOM 8 NE ARG A 1 -3.593 2.775 -0.214 1.00 0.00 N ATOM 9 CZ ARG A 1 -3.297 3.005 -1.505 1.00 0.00 C ATOM 10 NH1 ARG A 1 -2.298 3.820 -1.866 1.00 0.00 N ATOM 11 NH2 ARG A 1 -4.017 2.402 -2.458 1.00 0.00 N ATOM 0 H1 ARG A 1 -0.431 2.619 2.184 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.640 1.302 2.227 1.00 0.00 H new ATOM 0 H3 ARG A 1 -0.481 1.443 0.959 1.00 0.00 H new ATOM 0 HA ARG A 1 -1.222 1.166 3.787 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -2.815 0.715 1.226 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -3.426 0.531 2.858 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -4.255 2.615 2.423 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -2.697 3.090 3.070 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -3.142 4.382 1.061 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -1.801 3.299 0.748 1.00 0.00 H new ATOM 0 HE ARG A 1 -4.384 2.161 -0.019 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -1.737 4.286 -1.153 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -2.098 3.975 -2.854 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -4.780 1.776 -2.201 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -3.802 2.568 -3.441 1.00 0.00 H new ATOM 25 N ARG A 2 -1.691 -1.426 3.540 1.00 0.00 N ATOM 26 CA ARG A 2 -1.772 -2.889 3.631 1.00 0.00 C ATOM 27 C ARG A 2 -0.423 -3.615 3.802 1.00 0.00 C ATOM 28 O ARG A 2 -0.130 -4.075 4.904 1.00 0.00 O ATOM 29 CB ARG A 2 -2.587 -3.458 2.452 1.00 0.00 C ATOM 30 CG ARG A 2 -4.055 -2.994 2.418 1.00 0.00 C ATOM 31 CD ARG A 2 -4.783 -3.475 1.155 1.00 0.00 C ATOM 32 NE ARG A 2 -4.807 -4.943 1.041 1.00 0.00 N ATOM 33 CZ ARG A 2 -4.959 -5.637 -0.101 1.00 0.00 C ATOM 34 NH1 ARG A 2 -5.119 -5.027 -1.283 1.00 0.00 N ATOM 35 NH2 ARG A 2 -4.951 -6.975 -0.059 1.00 0.00 N ATOM 0 H ARG A 2 -2.268 -0.986 4.257 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.296 -3.093 4.565 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.105 -3.169 1.518 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.563 -4.547 2.500 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.574 -3.369 3.300 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.092 -1.906 2.465 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.806 -3.098 1.163 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.295 -3.054 0.276 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.699 -5.479 1.902 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.128 -4.008 -1.334 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -5.232 -5.581 -2.132 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.831 -7.457 0.832 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.065 -7.513 -0.918 1.00 0.00 H new ATOM 49 N TRP A 3 0.367 -3.746 2.727 1.00 0.00 N ATOM 50 CA TRP A 3 1.604 -4.530 2.666 1.00 0.00 C ATOM 51 C TRP A 3 2.603 -3.967 1.636 1.00 0.00 C ATOM 52 O TRP A 3 3.652 -4.574 1.419 1.00 0.00 O ATOM 53 CB TRP A 3 1.250 -5.999 2.361 1.00 0.00 C ATOM 54 CG TRP A 3 0.311 -6.233 1.210 1.00 0.00 C ATOM 55 CD1 TRP A 3 -1.007 -6.507 1.336 1.00 0.00 C ATOM 56 CD2 TRP A 3 0.567 -6.211 -0.232 1.00 0.00 C ATOM 57 NE1 TRP A 3 -1.590 -6.614 0.094 1.00 0.00 N ATOM 58 CE2 TRP A 3 -0.670 -6.430 -0.914 1.00 0.00 C ATOM 59 CE3 TRP A 3 1.711 -6.026 -1.040 1.00 0.00 C ATOM 60 CZ2 TRP A 3 -0.771 -6.433 -2.314 1.00 0.00 C ATOM 61 CZ3 TRP A 3 1.622 -6.028 -2.445 1.00 0.00 C ATOM 62 CH2 TRP A 3 0.385 -6.224 -3.082 1.00 0.00 C ATOM 0 H TRP A 3 0.151 -3.289 1.841 1.00 0.00 H new ATOM 0 HA TRP A 3 2.103 -4.468 3.633 1.00 0.00 H new ATOM 0 HB2 TRP A 3 2.175 -6.540 2.163 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.810 -6.438 3.256 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.527 -6.625 2.275 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.580 -6.806 -0.061 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.673 -5.880 -0.571 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.725 -6.594 -2.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.512 -5.878 -3.038 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.324 -6.214 -4.160 1.00 0.00 H new ATOM 73 N PHE A 4 2.294 -2.817 1.018 1.00 0.00 N ATOM 74 CA PHE A 4 3.027 -2.223 -0.096 1.00 0.00 C ATOM 75 C PHE A 4 3.569 -0.832 0.281 1.00 0.00 C ATOM 76 O PHE A 4 3.747 -0.540 1.464 1.00 0.00 O ATOM 77 CB PHE A 4 2.134 -2.256 -1.354 1.00 0.00 C ATOM 78 CG PHE A 4 0.730 -1.679 -1.224 1.00 0.00 C ATOM 79 CD1 PHE A 4 0.514 -0.287 -1.183 1.00 0.00 C ATOM 80 CD2 PHE A 4 -0.378 -2.547 -1.190 1.00 0.00 C ATOM 81 CE1 PHE A 4 -0.791 0.229 -1.121 1.00 0.00 C ATOM 82 CE2 PHE A 4 -1.684 -2.033 -1.130 1.00 0.00 C ATOM 83 CZ PHE A 4 -1.893 -0.644 -1.098 1.00 0.00 C ATOM 0 H PHE A 4 1.490 -2.256 1.298 1.00 0.00 H new ATOM 0 HA PHE A 4 3.918 -2.804 -0.332 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.649 -1.716 -2.149 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.045 -3.293 -1.678 1.00 0.00 H new ATOM 0 HD1 PHE A 4 1.357 0.387 -1.199 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.223 -3.616 -1.210 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.948 1.297 -1.091 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -2.528 -2.706 -1.108 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.897 -0.248 -1.056 1.00 0.00 H new ATOM 93 N TRP A 5 3.880 -0.011 -0.735 1.00 0.00 N ATOM 94 CA TRP A 5 4.492 1.316 -0.651 1.00 0.00 C ATOM 95 C TRP A 5 3.794 2.313 0.296 1.00 0.00 C ATOM 96 O TRP A 5 4.379 3.354 0.593 1.00 0.00 O ATOM 97 CB TRP A 5 4.577 1.896 -2.077 1.00 0.00 C ATOM 98 CG TRP A 5 3.301 2.481 -2.620 1.00 0.00 C ATOM 99 CD1 TRP A 5 2.904 3.754 -2.408 1.00 0.00 C ATOM 100 CD2 TRP A 5 2.231 1.867 -3.415 1.00 0.00 C ATOM 101 NE1 TRP A 5 1.659 3.964 -2.954 1.00 0.00 N ATOM 102 CE2 TRP A 5 1.181 2.827 -3.568 1.00 0.00 C ATOM 103 CE3 TRP A 5 2.019 0.602 -4.014 1.00 0.00 C ATOM 104 CZ2 TRP A 5 -0.019 2.536 -4.235 1.00 0.00 C ATOM 105 CZ3 TRP A 5 0.817 0.301 -4.682 1.00 0.00 C ATOM 106 CH2 TRP A 5 -0.204 1.260 -4.786 1.00 0.00 C ATOM 0 H TRP A 5 3.696 -0.280 -1.702 1.00 0.00 H new ATOM 0 HA TRP A 5 5.477 1.176 -0.206 1.00 0.00 H new ATOM 0 HB2 TRP A 5 5.344 2.670 -2.090 1.00 0.00 H new ATOM 0 HB3 TRP A 5 4.909 1.107 -2.751 1.00 0.00 H new ATOM 0 HD1 TRP A 5 3.482 4.501 -1.884 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.154 4.849 -2.910 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.795 -0.147 -3.957 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -0.791 3.286 -4.323 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 0.678 -0.677 -5.119 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -1.128 1.015 -5.289 1.00 0.00 H new