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+ -149:sc= 0.0159 (180deg=-0.744) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.169 1.727 1.959 1.00 0.00 N ATOM 2 CA ARG A 1 -1.074 0.997 2.201 1.00 0.00 C ATOM 3 C ARG A 1 -0.766 -0.504 2.276 1.00 0.00 C ATOM 4 O ARG A 1 -0.125 -1.036 1.371 1.00 0.00 O ATOM 5 CB ARG A 1 -2.022 1.236 1.008 1.00 0.00 C ATOM 6 CG ARG A 1 -2.881 2.502 1.123 1.00 0.00 C ATOM 7 CD ARG A 1 -3.486 2.840 -0.243 1.00 0.00 C ATOM 8 NE ARG A 1 -4.600 3.794 -0.127 1.00 0.00 N ATOM 9 CZ ARG A 1 -5.904 3.472 -0.037 1.00 0.00 C ATOM 10 NH1 ARG A 1 -6.321 2.198 -0.027 1.00 0.00 N ATOM 11 NH2 ARG A 1 -6.815 4.448 0.046 1.00 0.00 N ATOM 0 H1 ARG A 1 0.113 2.665 2.404 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.967 1.198 2.365 1.00 0.00 H new ATOM 0 H3 ARG A 1 0.313 1.838 0.935 1.00 0.00 H new ATOM 0 HA ARG A 1 -1.530 1.336 3.131 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -1.429 1.296 0.095 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -2.680 0.373 0.905 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -3.674 2.350 1.855 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -2.274 3.334 1.479 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -2.714 3.259 -0.888 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -3.839 1.926 -0.720 1.00 0.00 H new ATOM 0 HE ARG A 1 -4.364 4.786 -0.114 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -5.643 1.439 -0.089 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -7.317 1.988 0.042 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -6.519 5.424 0.041 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -7.806 4.216 0.115 1.00 0.00 H new ATOM 25 N ARG A 2 -1.298 -1.192 3.302 1.00 0.00 N ATOM 26 CA ARG A 2 -1.211 -2.642 3.486 1.00 0.00 C ATOM 27 C ARG A 2 0.243 -3.158 3.401 1.00 0.00 C ATOM 28 O ARG A 2 1.169 -2.482 3.848 1.00 0.00 O ATOM 29 CB ARG A 2 -2.204 -3.348 2.528 1.00 0.00 C ATOM 30 CG ARG A 2 -3.670 -2.901 2.655 1.00 0.00 C ATOM 31 CD ARG A 2 -4.252 -3.219 4.039 1.00 0.00 C ATOM 32 NE ARG A 2 -5.685 -2.900 4.104 1.00 0.00 N ATOM 33 CZ ARG A 2 -6.573 -3.461 4.945 1.00 0.00 C ATOM 34 NH1 ARG A 2 -6.214 -4.407 5.825 1.00 0.00 N ATOM 35 NH2 ARG A 2 -7.850 -3.067 4.903 1.00 0.00 N ATOM 0 H ARG A 2 -1.818 -0.732 4.050 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.517 -2.897 4.501 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.877 -3.178 1.502 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.152 -4.422 2.705 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.739 -1.829 2.471 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.267 -3.395 1.889 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -4.102 -4.275 4.265 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.716 -2.651 4.800 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.036 -2.194 3.457 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.244 -4.720 5.870 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.911 -4.813 6.450 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.141 -2.349 4.239 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.533 -3.484 5.535 1.00 0.00 H new ATOM 49 N TRP A 3 0.421 -4.374 2.868 1.00 0.00 N ATOM 50 CA TRP A 3 1.692 -5.077 2.681 1.00 0.00 C ATOM 51 C TRP A 3 2.610 -4.441 1.615 1.00 0.00 C ATOM 52 O TRP A 3 3.720 -4.932 1.412 1.00 0.00 O ATOM 53 CB TRP A 3 1.396 -6.559 2.373 1.00 0.00 C ATOM 54 CG TRP A 3 0.426 -6.837 1.257 1.00 0.00 C ATOM 55 CD1 TRP A 3 -0.859 -7.231 1.415 1.00 0.00 C ATOM 56 CD2 TRP A 3 0.632 -6.762 -0.192 1.00 0.00 C ATOM 57 NE1 TRP A 3 -1.474 -7.342 0.189 1.00 0.00 N ATOM 58 CE2 TRP A 3 -0.605 -7.053 -0.841 1.00 0.00 C ATOM 59 CE3 TRP A 3 1.735 -6.478 -1.028 1.00 0.00 C ATOM 60 CZ2 TRP A 3 -0.751 -7.023 -2.238 1.00 0.00 C ATOM 61 CZ3 TRP A 3 1.603 -6.451 -2.429 1.00 0.00 C ATOM 62 CH2 TRP A 3 0.362 -6.713 -3.034 1.00 0.00 C ATOM 0 H TRP A 3 -0.370 -4.926 2.536 1.00 0.00 H new ATOM 0 HA TRP A 3 2.258 -4.993 3.609 1.00 0.00 H new ATOM 0 HB2 TRP A 3 2.339 -7.052 2.135 1.00 0.00 H new ATOM 0 HB3 TRP A 3 1.013 -7.025 3.281 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -1.333 -7.429 2.365 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -2.451 -7.605 0.059 1.00 0.00 H new ATOM 0 HE3 TRP A 3 2.699 -6.278 -0.583 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.707 -7.236 -2.693 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.462 -6.227 -3.044 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.265 -6.676 -4.109 1.00 0.00 H new ATOM 73 N PHE A 4 2.177 -3.345 0.973 1.00 0.00 N ATOM 74 CA PHE A 4 2.925 -2.580 -0.023 1.00 0.00 C ATOM 75 C PHE A 4 3.091 -1.122 0.443 1.00 0.00 C ATOM 76 O PHE A 4 2.734 -0.782 1.573 1.00 0.00 O ATOM 77 CB PHE A 4 2.242 -2.720 -1.398 1.00 0.00 C ATOM 78 CG PHE A 4 0.796 -2.258 -1.484 1.00 0.00 C ATOM 79 CD1 PHE A 4 -0.256 -3.139 -1.165 1.00 0.00 C ATOM 80 CD2 PHE A 4 0.494 -0.953 -1.920 1.00 0.00 C ATOM 81 CE1 PHE A 4 -1.593 -2.718 -1.272 1.00 0.00 C ATOM 82 CE2 PHE A 4 -0.842 -0.529 -2.024 1.00 0.00 C ATOM 83 CZ PHE A 4 -1.887 -1.411 -1.698 1.00 0.00 C ATOM 0 H PHE A 4 1.251 -2.954 1.146 1.00 0.00 H new ATOM 0 HA PHE A 4 3.934 -2.977 -0.133 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.824 -2.158 -2.128 1.00 0.00 H new ATOM 0 HB3 PHE A 4 2.284 -3.768 -1.696 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -0.034 -4.144 -0.836 1.00 0.00 H new ATOM 0 HD2 PHE A 4 1.294 -0.274 -2.176 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.395 -3.399 -1.027 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -1.066 0.475 -2.354 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.914 -1.085 -1.775 1.00 0.00 H new ATOM 93 N TRP A 5 3.684 -0.267 -0.407 1.00 0.00 N ATOM 94 CA TRP A 5 3.962 1.129 -0.077 1.00 0.00 C ATOM 95 C TRP A 5 2.663 1.892 0.225 1.00 0.00 C ATOM 96 O TRP A 5 1.662 1.725 -0.472 1.00 0.00 O ATOM 97 CB TRP A 5 4.792 1.798 -1.194 1.00 0.00 C ATOM 98 CG TRP A 5 4.183 3.002 -1.856 1.00 0.00 C ATOM 99 CD1 TRP A 5 4.437 4.292 -1.547 1.00 0.00 C ATOM 100 CD2 TRP A 5 3.160 3.046 -2.896 1.00 0.00 C ATOM 101 NE1 TRP A 5 3.663 5.126 -2.327 1.00 0.00 N ATOM 102 CE2 TRP A 5 2.835 4.409 -3.165 1.00 0.00 C ATOM 103 CE3 TRP A 5 2.448 2.061 -3.608 1.00 0.00 C ATOM 104 CZ2 TRP A 5 1.854 4.772 -4.103 1.00 0.00 C ATOM 105 CZ3 TRP A 5 1.463 2.412 -4.550 1.00 0.00 C ATOM 106 CH2 TRP A 5 1.167 3.764 -4.799 1.00 0.00 C ATOM 0 H TRP A 5 3.983 -0.532 -1.345 1.00 0.00 H new ATOM 0 HA TRP A 5 4.563 1.160 0.832 1.00 0.00 H new ATOM 0 HB2 TRP A 5 5.755 2.090 -0.774 1.00 0.00 H new ATOM 0 HB3 TRP A 5 4.993 1.052 -1.963 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.143 4.622 -0.799 1.00 0.00 H new ATOM 0 HE1 TRP A 5 3.699 6.145 -2.289 1.00 0.00 H new ATOM 0 HE3 TRP A 5 2.662 1.018 -3.428 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.631 5.813 -4.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 0.931 1.639 -5.085 1.00 0.00 H new ATOM 0 HH2 TRP A 5 0.412 4.027 -5.525 1.00 0.00 H new