USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 67 hydrogens (2 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 ASP N :NH3+ -151:sc= -0.448 (180deg=-0.652) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 142:sc= 0.874 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.230 2.538 4.365 1.00 0.00 N ATOM 2 CA ASP A 1 -1.215 3.591 4.538 1.00 0.00 C ATOM 3 C ASP A 1 -1.815 3.951 3.178 1.00 0.00 C ATOM 4 O ASP A 1 -3.026 3.858 2.985 1.00 0.00 O ATOM 5 CB ASP A 1 -0.578 4.853 5.122 1.00 0.00 C ATOM 6 CG ASP A 1 -0.004 4.692 6.532 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.567 3.870 7.285 1.00 0.00 O ATOM 8 OD2 ASP A 1 0.985 5.399 6.825 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.181 1.963 5.230 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.504 1.935 3.563 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.701 2.961 4.177 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.981 3.225 5.221 1.00 0.00 H new ATOM 0 HB2 ASP A 1 0.220 5.181 4.456 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.326 5.646 5.138 1.00 0.00 H new ATOM 13 N ARG A 2 -0.939 4.355 2.269 1.00 0.00 N ATOM 14 CA ARG A 2 -1.366 4.731 0.932 1.00 0.00 C ATOM 15 C ARG A 2 -0.873 3.703 -0.090 1.00 0.00 C ATOM 16 O ARG A 2 -1.675 3.012 -0.716 1.00 0.00 O ATOM 17 CB ARG A 2 -0.835 6.114 0.552 1.00 0.00 C ATOM 18 CG ARG A 2 -1.628 6.703 -0.617 1.00 0.00 C ATOM 19 CD ARG A 2 -1.227 6.047 -1.938 1.00 0.00 C ATOM 20 NE ARG A 2 -2.135 4.918 -2.238 1.00 0.00 N ATOM 21 CZ ARG A 2 -2.370 4.447 -3.470 1.00 0.00 C ATOM 22 NH1 ARG A 2 -1.765 5.007 -4.528 1.00 0.00 N ATOM 23 NH2 ARG A 2 -3.209 3.418 -3.648 1.00 0.00 N ATOM 0 H ARG A 2 0.065 4.430 2.433 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.456 4.760 0.927 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.898 6.781 1.412 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.218 6.042 0.282 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.695 6.561 -0.445 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.455 7.778 -0.673 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.266 6.780 -2.744 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.198 5.692 -1.880 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.613 4.469 -1.456 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.126 5.791 -4.394 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.944 4.649 -5.466 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.670 2.991 -2.845 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.386 3.061 -4.587 1.00 0.00 H new ATOM 37 N LEU A 3 0.443 3.637 -0.226 1.00 0.00 N ATOM 38 CA LEU A 3 1.051 2.706 -1.162 1.00 0.00 C ATOM 39 C LEU A 3 0.990 1.293 -0.580 1.00 0.00 C ATOM 40 O LEU A 3 0.841 0.320 -1.320 1.00 0.00 O ATOM 41 CB LEU A 3 2.466 3.160 -1.525 1.00 0.00 C ATOM 42 CG LEU A 3 3.499 2.049 -1.727 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.743 1.286 -0.424 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.082 1.117 -2.866 1.00 0.00 C ATOM 0 H LEU A 3 1.105 4.212 0.295 1.00 0.00 H new ATOM 0 HA LEU A 3 0.495 2.690 -2.099 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.413 3.749 -2.440 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.826 3.824 -0.739 1.00 0.00 H new ATOM 0 HG LEU A 3 4.445 2.508 -2.014 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.481 0.502 -0.594 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.113 1.974 0.336 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.809 0.838 -0.084 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.832 0.336 -2.990 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.120 0.662 -2.630 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.996 1.688 -3.791 1.00 0.00 H new ATOM 56 N TYR A 4 1.108 1.224 0.738 1.00 0.00 N ATOM 57 CA TYR A 4 1.066 -0.055 1.425 1.00 0.00 C ATOM 58 C TYR A 4 -0.375 -0.476 1.716 1.00 0.00 C ATOM 59 O TYR A 4 -0.616 -1.578 2.207 1.00 0.00 O ATOM 60 CB TYR A 4 1.803 0.155 2.751 1.00 0.00 C ATOM 61 CG TYR A 4 3.072 1.000 2.630 1.00 0.00 C ATOM 62 CD1 TYR A 4 2.986 2.378 2.617 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.304 0.386 2.534 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.180 3.173 2.504 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.499 1.181 2.421 1.00 0.00 C ATOM 66 CZ TYR A 4 5.379 2.535 2.412 1.00 0.00 C ATOM 67 OH TYR A 4 6.508 3.286 2.305 1.00 0.00 O ATOM 0 H TYR A 4 1.233 2.032 1.347 1.00 0.00 H new ATOM 0 HA TYR A 4 1.520 -0.834 0.813 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.126 0.633 3.459 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.065 -0.818 3.167 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.022 2.859 2.692 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.372 -0.692 2.544 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.126 4.252 2.492 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.469 0.712 2.345 1.00 0.00 H new ATOM 0 HH TYR A 4 7.289 2.697 2.249 1.00 0.00 H new ATOM 77 N SER A 5 -1.295 0.425 1.405 1.00 0.00 N ATOM 78 CA SER A 5 -2.706 0.161 1.627 1.00 0.00 C ATOM 79 C SER A 5 -3.280 -0.641 0.458 1.00 0.00 C ATOM 80 O SER A 5 -4.465 -0.967 0.446 1.00 0.00 O ATOM 81 CB SER A 5 -3.488 1.464 1.812 1.00 0.00 C ATOM 82 OG SER A 5 -3.890 1.658 3.165 1.00 0.00 O ATOM 0 H SER A 5 -1.091 1.339 1.001 1.00 0.00 H new ATOM 0 HA SER A 5 -2.804 -0.423 2.542 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.872 2.305 1.493 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.369 1.452 1.170 1.00 0.00 H new ATOM 0 HG SER A 5 -3.819 2.608 3.394 1.00 0.00 H new ATOM 88 N PHE A 6 -2.412 -0.935 -0.499 1.00 0.00 N ATOM 89 CA PHE A 6 -2.816 -1.692 -1.670 1.00 0.00 C ATOM 90 C PHE A 6 -2.869 -3.191 -1.364 1.00 0.00 C ATOM 91 O PHE A 6 -2.249 -3.992 -2.061 1.00 0.00 O ATOM 92 CB PHE A 6 -1.762 -1.442 -2.751 1.00 0.00 C ATOM 93 CG PHE A 6 -0.331 -1.752 -2.308 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.103 -2.313 -1.091 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.713 -1.465 -3.132 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.227 -2.601 -0.679 1.00 0.00 C ATOM 97 CE2 PHE A 6 2.040 -1.754 -2.720 1.00 0.00 C ATOM 98 CZ PHE A 6 2.270 -2.315 -1.503 1.00 0.00 C ATOM 0 H PHE A 6 -1.429 -0.662 -0.486 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.810 -1.378 -1.990 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.001 -2.049 -3.624 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.817 -0.399 -3.063 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.932 -2.540 -0.437 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.532 -1.018 -4.098 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.409 -3.047 0.288 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.869 -1.528 -3.374 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.281 -2.533 -1.191 1.00 0.00 H new ATOM 108 N GLY A 7 -3.617 -3.523 -0.322 1.00 0.00 N ATOM 109 CA GLY A 7 -3.760 -4.909 0.085 1.00 0.00 C ATOM 110 C GLY A 7 -2.517 -5.391 0.835 1.00 0.00 C ATOM 111 O GLY A 7 -2.621 -5.917 1.944 1.00 0.00 O ATOM 0 H GLY A 7 -4.131 -2.855 0.253 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.638 -5.016 0.722 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.925 -5.534 -0.792 1.00 0.00 H new ATOM 115 N LEU A 8 -1.369 -5.195 0.203 1.00 0.00 N ATOM 116 CA LEU A 8 -0.109 -5.604 0.798 1.00 0.00 C ATOM 117 C LEU A 8 0.308 -4.578 1.854 1.00 0.00 C ATOM 118 O LEU A 8 -0.542 -3.920 2.453 1.00 0.00 O ATOM 119 CB LEU A 8 0.946 -5.833 -0.288 1.00 0.00 C ATOM 120 CG LEU A 8 0.423 -6.332 -1.635 1.00 0.00 C ATOM 121 CD1 LEU A 8 0.681 -5.302 -2.738 1.00 0.00 C ATOM 122 CD2 LEU A 8 1.016 -7.700 -1.979 1.00 0.00 C ATOM 0 H LEU A 8 -1.286 -4.758 -0.715 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.221 -6.560 1.309 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.479 -4.897 -0.452 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.674 -6.553 0.086 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.657 -6.458 -1.558 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.300 -5.681 -3.686 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.175 -4.369 -2.490 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.753 -5.122 -2.824 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.628 -8.033 -2.942 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.102 -7.623 -2.032 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.741 -8.420 -1.208 1.00 0.00 H new HETATM 134 N NH2 A 9 1.614 -4.474 2.050 1.00 0.00 N TER 137 NH2 A 9