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+ -150:sc= 0.0143 (180deg=-0.174) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 23:sc= 0.671! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.566 4.154 5.128 1.00 0.00 N ATOM 2 CA ASP A 1 -1.388 4.116 4.279 1.00 0.00 C ATOM 3 C ASP A 1 -1.803 4.348 2.826 1.00 0.00 C ATOM 4 O ASP A 1 -2.989 4.310 2.501 1.00 0.00 O ATOM 5 CB ASP A 1 -0.694 2.755 4.360 1.00 0.00 C ATOM 6 CG ASP A 1 -0.600 2.159 5.769 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.330 2.568 6.496 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.462 1.310 6.083 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.302 4.502 6.072 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.275 4.790 4.710 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.965 3.197 5.211 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.703 4.892 4.620 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.228 2.053 3.720 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.313 2.853 3.955 1.00 0.00 H new ATOM 13 N ARG A 2 -0.804 4.584 1.988 1.00 0.00 N ATOM 14 CA ARG A 2 -1.051 4.822 0.576 1.00 0.00 C ATOM 15 C ARG A 2 -0.554 3.639 -0.257 1.00 0.00 C ATOM 16 O ARG A 2 -1.349 2.929 -0.869 1.00 0.00 O ATOM 17 CB ARG A 2 -0.353 6.099 0.103 1.00 0.00 C ATOM 18 CG ARG A 2 -0.958 6.601 -1.209 1.00 0.00 C ATOM 19 CD ARG A 2 -0.505 5.736 -2.388 1.00 0.00 C ATOM 20 NE ARG A 2 -1.496 4.666 -2.639 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.656 4.055 -3.822 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.897 4.407 -4.868 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.580 3.094 -3.958 1.00 0.00 N ATOM 0 H ARG A 2 0.179 4.615 2.260 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.127 4.938 0.442 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.442 6.871 0.867 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.711 5.907 -0.033 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.046 6.588 -1.141 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.662 7.636 -1.378 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.389 6.353 -3.279 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.470 5.298 -2.175 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.094 4.376 -1.865 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.196 5.141 -4.765 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.020 3.941 -5.767 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.160 2.828 -3.162 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.703 2.628 -4.857 1.00 0.00 H new ATOM 37 N LEU A 3 0.760 3.464 -0.252 1.00 0.00 N ATOM 38 CA LEU A 3 1.373 2.378 -1.000 1.00 0.00 C ATOM 39 C LEU A 3 1.144 1.061 -0.257 1.00 0.00 C ATOM 40 O LEU A 3 0.972 0.015 -0.880 1.00 0.00 O ATOM 41 CB LEU A 3 2.847 2.683 -1.273 1.00 0.00 C ATOM 42 CG LEU A 3 3.793 1.481 -1.256 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.880 0.869 0.142 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.385 0.447 -2.310 1.00 0.00 C ATOM 0 H LEU A 3 1.417 4.055 0.258 1.00 0.00 H new ATOM 0 HA LEU A 3 0.905 2.277 -1.979 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.923 3.167 -2.247 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.192 3.403 -0.531 1.00 0.00 H new ATOM 0 HG LEU A 3 4.792 1.831 -1.516 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.559 0.017 0.124 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.253 1.616 0.843 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.890 0.538 0.456 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.074 -0.397 -2.277 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.373 0.098 -2.105 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.418 0.903 -3.299 1.00 0.00 H new ATOM 56 N TYR A 4 1.148 1.154 1.064 1.00 0.00 N ATOM 57 CA TYR A 4 0.943 -0.018 1.897 1.00 0.00 C ATOM 58 C TYR A 4 -0.549 -0.286 2.110 1.00 0.00 C ATOM 59 O TYR A 4 -0.923 -1.293 2.708 1.00 0.00 O ATOM 60 CB TYR A 4 1.588 0.305 3.247 1.00 0.00 C ATOM 61 CG TYR A 4 2.927 1.037 3.137 1.00 0.00 C ATOM 62 CD1 TYR A 4 2.952 2.403 2.949 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.108 0.330 3.228 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.215 3.092 2.845 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.369 1.017 3.125 1.00 0.00 C ATOM 66 CZ TYR A 4 5.360 2.365 2.939 1.00 0.00 C ATOM 67 OH TYR A 4 6.551 3.015 2.842 1.00 0.00 O ATOM 0 H TYR A 4 1.290 2.023 1.578 1.00 0.00 H new ATOM 0 HA TYR A 4 1.375 -0.902 1.428 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.899 0.915 3.831 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.737 -0.623 3.798 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.027 2.956 2.880 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.087 -0.740 3.377 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.250 4.161 2.696 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.301 0.475 3.194 1.00 0.00 H new ATOM 0 HH TYR A 4 7.284 2.370 2.928 1.00 0.00 H new ATOM 77 N SER A 5 -1.360 0.633 1.607 1.00 0.00 N ATOM 78 CA SER A 5 -2.801 0.509 1.733 1.00 0.00 C ATOM 79 C SER A 5 -3.345 -0.411 0.639 1.00 0.00 C ATOM 80 O SER A 5 -4.549 -0.650 0.564 1.00 0.00 O ATOM 81 CB SER A 5 -3.481 1.878 1.661 1.00 0.00 C ATOM 82 OG SER A 5 -4.719 1.823 0.958 1.00 0.00 O ATOM 0 H SER A 5 -1.046 1.467 1.111 1.00 0.00 H new ATOM 0 HA SER A 5 -3.022 0.074 2.708 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.654 2.250 2.671 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.816 2.588 1.169 1.00 0.00 H new ATOM 0 HG SER A 5 -5.069 0.908 0.982 1.00 0.00 H new ATOM 88 N PHE A 6 -2.431 -0.903 -0.185 1.00 0.00 N ATOM 89 CA PHE A 6 -2.805 -1.792 -1.272 1.00 0.00 C ATOM 90 C PHE A 6 -2.957 -3.232 -0.776 1.00 0.00 C ATOM 91 O PHE A 6 -2.974 -4.168 -1.572 1.00 0.00 O ATOM 92 CB PHE A 6 -1.674 -1.738 -2.301 1.00 0.00 C ATOM 93 CG PHE A 6 -0.295 -2.069 -1.729 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.173 -2.469 -0.435 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.812 -1.962 -2.515 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.108 -2.777 0.095 1.00 0.00 C ATOM 97 CE2 PHE A 6 2.092 -2.270 -1.983 1.00 0.00 C ATOM 98 CZ PHE A 6 2.213 -2.669 -0.689 1.00 0.00 C ATOM 0 H PHE A 6 -1.433 -0.703 -0.122 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.759 -1.480 -1.697 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.898 -2.435 -3.108 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.644 -0.741 -2.740 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.050 -2.552 0.190 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.716 -1.643 -3.542 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.204 -3.097 1.122 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.970 -2.187 -2.607 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.187 -2.900 -0.284 1.00 0.00 H new ATOM 108 N GLY A 7 -3.064 -3.362 0.538 1.00 0.00 N ATOM 109 CA GLY A 7 -3.215 -4.672 1.150 1.00 0.00 C ATOM 110 C GLY A 7 -1.936 -5.498 1.000 1.00 0.00 C ATOM 111 O GLY A 7 -1.373 -5.963 1.988 1.00 0.00 O ATOM 0 H GLY A 7 -3.049 -2.583 1.196 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.457 -4.558 2.207 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.049 -5.199 0.687 1.00 0.00 H new ATOM 115 N LEU A 8 -1.515 -5.656 -0.246 1.00 0.00 N ATOM 116 CA LEU A 8 -0.314 -6.418 -0.539 1.00 0.00 C ATOM 117 C LEU A 8 0.917 -5.557 -0.238 1.00 0.00 C ATOM 118 O LEU A 8 1.571 -5.064 -1.155 1.00 0.00 O ATOM 119 CB LEU A 8 -0.353 -6.953 -1.972 1.00 0.00 C ATOM 120 CG LEU A 8 -1.744 -7.232 -2.546 1.00 0.00 C ATOM 121 CD1 LEU A 8 -2.053 -6.295 -3.715 1.00 0.00 C ATOM 122 CD2 LEU A 8 -1.892 -8.704 -2.935 1.00 0.00 C ATOM 0 H LEU A 8 -1.985 -5.269 -1.064 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.256 -7.297 0.103 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.149 -6.235 -2.621 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.226 -7.876 -2.010 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.481 -7.030 -1.769 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.047 -6.515 -4.104 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.018 -5.261 -3.372 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.314 -6.441 -4.503 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.889 -8.875 -3.340 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.146 -8.958 -3.688 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.746 -9.330 -2.054 1.00 0.00 H new HETATM 134 N NH2 A 9 1.192 -5.407 1.048 1.00 0.00 N TER 137 NH2 A 9