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+ -157:sc= -0.149 (180deg=-0.254) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 148:sc= 0.954 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.939 3.049 4.351 1.00 0.00 N ATOM 2 CA ASP A 1 -1.816 4.198 4.206 1.00 0.00 C ATOM 3 C ASP A 1 -2.062 4.461 2.720 1.00 0.00 C ATOM 4 O ASP A 1 -3.207 4.497 2.273 1.00 0.00 O ATOM 5 CB ASP A 1 -1.186 5.453 4.810 1.00 0.00 C ATOM 6 CG ASP A 1 -2.151 6.617 5.036 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.548 7.231 4.022 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.473 6.868 6.218 1.00 0.00 O ATOM 0 H1 ASP A 1 -1.071 2.628 5.293 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.167 2.344 3.621 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.050 3.351 4.243 1.00 0.00 H new ATOM 0 HA ASP A 1 -2.748 3.978 4.726 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.730 5.189 5.764 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.383 5.789 4.155 1.00 0.00 H new ATOM 13 N ARG A 2 -0.968 4.637 1.994 1.00 0.00 N ATOM 14 CA ARG A 2 -1.050 4.896 0.565 1.00 0.00 C ATOM 15 C ARG A 2 -0.531 3.692 -0.224 1.00 0.00 C ATOM 16 O ARG A 2 -1.302 3.001 -0.886 1.00 0.00 O ATOM 17 CB ARG A 2 -0.238 6.136 0.183 1.00 0.00 C ATOM 18 CG ARG A 2 -0.665 6.670 -1.185 1.00 0.00 C ATOM 19 CD ARG A 2 -0.167 5.758 -2.309 1.00 0.00 C ATOM 20 NE ARG A 2 -1.204 4.759 -2.649 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.294 4.142 -3.835 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.407 4.417 -4.801 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.268 3.250 -4.054 1.00 0.00 N ATOM 0 H ARG A 2 -0.019 4.606 2.368 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.097 5.071 0.319 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.373 6.910 0.938 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.824 5.889 0.166 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.752 6.745 -1.227 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.270 7.676 -1.326 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.079 6.353 -3.189 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.748 5.253 -2.000 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.894 4.525 -1.935 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.336 5.095 -4.633 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.475 3.948 -5.704 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.942 3.040 -3.318 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.336 2.781 -4.957 1.00 0.00 H new ATOM 37 N LEU A 3 0.773 3.477 -0.124 1.00 0.00 N ATOM 38 CA LEU A 3 1.403 2.369 -0.822 1.00 0.00 C ATOM 39 C LEU A 3 1.105 1.068 -0.073 1.00 0.00 C ATOM 40 O LEU A 3 0.962 0.013 -0.689 1.00 0.00 O ATOM 41 CB LEU A 3 2.897 2.639 -1.015 1.00 0.00 C ATOM 42 CG LEU A 3 3.832 1.453 -0.763 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.900 1.117 0.728 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.419 0.242 -1.605 1.00 0.00 C ATOM 0 H LEU A 3 1.410 4.051 0.429 1.00 0.00 H new ATOM 0 HA LEU A 3 0.989 2.263 -1.825 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.054 2.989 -2.035 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.188 3.453 -0.351 1.00 0.00 H new ATOM 0 HG LEU A 3 4.837 1.736 -1.076 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.571 0.271 0.880 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.274 1.980 1.279 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.904 0.860 1.089 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.099 -0.587 -1.408 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.402 -0.052 -1.345 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.462 0.503 -2.663 1.00 0.00 H new ATOM 56 N TYR A 4 1.021 1.185 1.242 1.00 0.00 N ATOM 57 CA TYR A 4 0.743 0.031 2.082 1.00 0.00 C ATOM 58 C TYR A 4 -0.762 -0.214 2.196 1.00 0.00 C ATOM 59 O TYR A 4 -1.192 -1.185 2.815 1.00 0.00 O ATOM 60 CB TYR A 4 1.301 0.369 3.465 1.00 0.00 C ATOM 61 CG TYR A 4 2.624 1.137 3.432 1.00 0.00 C ATOM 62 CD1 TYR A 4 2.624 2.506 3.261 1.00 0.00 C ATOM 63 CD2 TYR A 4 3.818 0.459 3.572 1.00 0.00 C ATOM 64 CE1 TYR A 4 3.869 3.228 3.230 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.064 1.182 3.542 1.00 0.00 C ATOM 66 CZ TYR A 4 5.028 2.530 3.372 1.00 0.00 C ATOM 67 OH TYR A 4 6.205 3.212 3.342 1.00 0.00 O ATOM 0 H TYR A 4 1.140 2.062 1.749 1.00 0.00 H new ATOM 0 HA TYR A 4 1.193 -0.867 1.660 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.563 0.959 4.009 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.444 -0.556 4.024 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.690 3.036 3.150 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.818 -0.613 3.704 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.883 4.300 3.097 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.005 0.664 3.652 1.00 0.00 H new ATOM 0 HH TYR A 4 6.949 2.585 3.457 1.00 0.00 H new ATOM 77 N SER A 5 -1.523 0.688 1.592 1.00 0.00 N ATOM 78 CA SER A 5 -2.972 0.584 1.619 1.00 0.00 C ATOM 79 C SER A 5 -3.448 -0.377 0.527 1.00 0.00 C ATOM 80 O SER A 5 -4.645 -0.638 0.405 1.00 0.00 O ATOM 81 CB SER A 5 -3.627 1.954 1.442 1.00 0.00 C ATOM 82 OG SER A 5 -4.265 2.400 2.635 1.00 0.00 O ATOM 0 H SER A 5 -1.163 1.494 1.081 1.00 0.00 H new ATOM 0 HA SER A 5 -3.268 0.194 2.593 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.872 2.680 1.142 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.359 1.904 0.636 1.00 0.00 H new ATOM 0 HG SER A 5 -4.221 3.378 2.684 1.00 0.00 H new ATOM 88 N PHE A 6 -2.487 -0.876 -0.237 1.00 0.00 N ATOM 89 CA PHE A 6 -2.794 -1.802 -1.313 1.00 0.00 C ATOM 90 C PHE A 6 -2.928 -3.232 -0.786 1.00 0.00 C ATOM 91 O PHE A 6 -2.911 -4.188 -1.561 1.00 0.00 O ATOM 92 CB PHE A 6 -1.626 -1.743 -2.300 1.00 0.00 C ATOM 93 CG PHE A 6 -0.267 -2.062 -1.674 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.188 -2.415 -0.362 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.862 -1.994 -2.429 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.074 -2.712 0.219 1.00 0.00 C ATOM 97 CE2 PHE A 6 2.123 -2.290 -1.848 1.00 0.00 C ATOM 98 CZ PHE A 6 2.203 -2.643 -0.537 1.00 0.00 C ATOM 0 H PHE A 6 -1.496 -0.656 -0.132 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.739 -1.527 -1.782 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.814 -2.445 -3.112 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.587 -0.747 -2.742 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.085 -2.469 0.238 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.799 -1.715 -3.470 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.137 -2.992 1.260 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.020 -2.235 -2.448 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.163 -2.869 -0.096 1.00 0.00 H new ATOM 108 N GLY A 7 -3.062 -3.334 0.528 1.00 0.00 N ATOM 109 CA GLY A 7 -3.200 -4.631 1.169 1.00 0.00 C ATOM 110 C GLY A 7 -1.909 -5.442 1.048 1.00 0.00 C ATOM 111 O GLY A 7 -1.347 -5.876 2.053 1.00 0.00 O ATOM 0 H GLY A 7 -3.078 -2.539 1.167 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.452 -4.496 2.221 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.023 -5.181 0.712 1.00 0.00 H new ATOM 115 N LEU A 8 -1.475 -5.623 -0.192 1.00 0.00 N ATOM 116 CA LEU A 8 -0.260 -6.375 -0.458 1.00 0.00 C ATOM 117 C LEU A 8 0.955 -5.491 -0.168 1.00 0.00 C ATOM 118 O LEU A 8 1.621 -5.023 -1.090 1.00 0.00 O ATOM 119 CB LEU A 8 -0.282 -6.944 -1.877 1.00 0.00 C ATOM 120 CG LEU A 8 -1.665 -7.240 -2.461 1.00 0.00 C ATOM 121 CD1 LEU A 8 -1.967 -6.327 -3.649 1.00 0.00 C ATOM 122 CD2 LEU A 8 -1.803 -8.720 -2.824 1.00 0.00 C ATOM 0 H LEU A 8 -1.943 -5.262 -1.023 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.193 -7.238 0.205 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.226 -6.241 -2.537 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.299 -7.866 -1.886 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.411 -7.026 -1.695 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.956 -6.559 -4.044 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.941 -5.287 -3.324 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.220 -6.483 -4.427 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.795 -8.902 -3.237 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.048 -8.985 -3.564 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.664 -9.328 -1.930 1.00 0.00 H new HETATM 134 N NH2 A 9 1.208 -5.290 1.119 1.00 0.00 N TER 137 NH2 A 9