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+ -137:sc= 0.0554 (180deg=-0.0965) 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 -2.568 4.148 5.127 1.00 0.00 N ATOM 2 CA ASP A 1 -1.390 4.115 4.279 1.00 0.00 C ATOM 3 C ASP A 1 -1.804 4.349 2.825 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 -0.690 2.757 4.360 1.00 0.00 C ATOM 6 CG ASP A 1 -0.450 2.236 5.779 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.163 3.081 6.653 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.562 1.003 5.956 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.361 4.693 5.988 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.353 4.598 4.614 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.836 3.177 5.387 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.708 4.893 4.621 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.287 2.025 3.816 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.270 2.829 3.848 1.00 0.00 H new ATOM 13 N ARG A 2 -0.804 4.584 1.989 1.00 0.00 N ATOM 14 CA ARG A 2 -1.050 4.823 0.577 1.00 0.00 C ATOM 15 C ARG A 2 -0.554 3.640 -0.257 1.00 0.00 C ATOM 16 O ARG A 2 -1.348 2.930 -0.870 1.00 0.00 O ATOM 17 CB ARG A 2 -0.352 6.099 0.105 1.00 0.00 C ATOM 18 CG ARG A 2 -0.956 6.602 -1.209 1.00 0.00 C ATOM 19 CD ARG A 2 -0.503 5.737 -2.387 1.00 0.00 C ATOM 20 NE ARG A 2 -1.492 4.666 -2.640 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.654 4.055 -3.821 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.893 4.407 -4.867 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.578 3.095 -3.959 1.00 0.00 N ATOM 0 H ARG A 2 0.178 4.614 2.262 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.125 4.940 0.443 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.442 6.871 0.869 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.712 5.907 -0.030 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.044 6.590 -1.141 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.658 7.637 -1.378 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.387 6.354 -3.278 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.472 5.299 -2.173 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.089 4.374 -1.866 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.191 5.140 -4.763 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.016 3.942 -5.767 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.159 2.829 -3.164 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.700 2.631 -4.859 1.00 0.00 H new ATOM 37 N LEU A 3 0.761 3.464 -0.253 1.00 0.00 N ATOM 38 CA LEU A 3 1.373 2.380 -1.000 1.00 0.00 C ATOM 39 C LEU A 3 1.143 1.062 -0.258 1.00 0.00 C ATOM 40 O LEU A 3 0.971 0.015 -0.881 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 1.480 -1.259 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.878 0.867 0.140 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.387 0.449 -2.312 1.00 0.00 C ATOM 0 H LEU A 3 1.418 4.055 0.256 1.00 0.00 H new ATOM 0 HA LEU A 3 0.905 2.281 -1.980 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.923 3.169 -2.246 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.193 3.401 -0.530 1.00 0.00 H new ATOM 0 HG LEU A 3 4.792 1.829 -1.520 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.556 0.014 0.123 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.251 1.613 0.842 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.888 0.537 0.453 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.076 -0.395 -2.280 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.375 0.099 -2.107 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.420 0.907 -3.301 1.00 0.00 H new ATOM 56 N TYR A 4 1.149 1.154 1.064 1.00 0.00 N ATOM 57 CA TYR A 4 0.943 -0.017 1.896 1.00 0.00 C ATOM 58 C TYR A 4 -0.548 -0.287 2.109 1.00 0.00 C ATOM 59 O TYR A 4 -0.923 -1.292 2.709 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 2.954 2.404 2.948 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.110 0.329 3.226 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.215 3.091 2.844 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.371 1.018 3.124 1.00 0.00 C ATOM 66 CZ TYR A 4 5.360 2.365 2.937 1.00 0.00 C ATOM 67 OH TYR A 4 6.551 3.015 2.839 1.00 0.00 O ATOM 0 H TYR A 4 1.294 2.023 1.579 1.00 0.00 H new ATOM 0 HA TYR A 4 1.375 -0.900 1.425 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 -0.624 3.798 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.030 2.958 2.878 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.089 -0.741 3.372 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.250 4.160 2.695 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.303 0.477 3.194 1.00 0.00 H new ATOM 0 HH TYR A 4 7.284 2.370 2.925 1.00 0.00 H new ATOM 77 N SER A 5 -1.358 0.633 1.606 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 -4.550 -0.650 0.565 1.00 0.00 O ATOM 81 CB SER A 5 -3.480 1.878 1.662 1.00 0.00 C ATOM 82 OG SER A 5 -4.718 1.824 0.957 1.00 0.00 O ATOM 0 H SER A 5 -1.043 1.467 1.110 1.00 0.00 H new ATOM 0 HA SER A 5 -3.023 0.074 2.708 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.654 2.249 2.672 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.814 2.588 1.172 1.00 0.00 H new ATOM 0 HG SER A 5 -5.069 0.909 0.982 1.00 0.00 H new ATOM 88 N PHE A 6 -2.431 -0.904 -0.185 1.00 0.00 N ATOM 89 CA PHE A 6 -2.803 -1.793 -1.272 1.00 0.00 C ATOM 90 C PHE A 6 -2.958 -3.232 -0.776 1.00 0.00 C ATOM 91 O PHE A 6 -2.974 -4.167 -1.572 1.00 0.00 O ATOM 92 CB PHE A 6 -1.674 -1.739 -2.302 1.00 0.00 C ATOM 93 CG PHE A 6 -0.294 -2.069 -1.730 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.173 -2.470 -0.436 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.810 -1.962 -2.515 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.108 -2.777 0.097 1.00 0.00 C ATOM 97 CE2 PHE A 6 2.091 -2.268 -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 -0.704 -0.121 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.756 -1.480 -1.698 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.898 -2.437 -3.109 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.645 -0.742 -2.742 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.051 -2.555 0.187 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.714 -1.644 -3.543 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.204 -3.096 1.124 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.969 -2.182 -2.606 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.187 -2.902 -0.285 1.00 0.00 H new ATOM 108 N GLY A 7 -3.064 -3.362 0.539 1.00 0.00 N ATOM 109 CA GLY A 7 -3.215 -4.671 1.151 1.00 0.00 C ATOM 110 C GLY A 7 -1.937 -5.498 0.999 1.00 0.00 C ATOM 111 O GLY A 7 -1.374 -5.963 1.991 1.00 0.00 O ATOM 0 H GLY A 7 -3.048 -2.583 1.197 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.455 -4.557 2.208 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.050 -5.198 0.690 1.00 0.00 H new ATOM 115 N LEU A 8 -1.515 -5.655 -0.246 1.00 0.00 N ATOM 116 CA LEU A 8 -0.313 -6.418 -0.538 1.00 0.00 C ATOM 117 C LEU A 8 0.917 -5.558 -0.238 1.00 0.00 C ATOM 118 O LEU A 8 1.572 -5.063 -1.154 1.00 0.00 O ATOM 119 CB LEU A 8 -0.355 -6.953 -1.971 1.00 0.00 C ATOM 120 CG LEU A 8 -1.745 -7.232 -2.543 1.00 0.00 C ATOM 121 CD1 LEU A 8 -2.054 -6.296 -3.713 1.00 0.00 C ATOM 122 CD2 LEU A 8 -1.893 -8.705 -2.933 1.00 0.00 C ATOM 0 H LEU A 8 -1.984 -5.267 -1.065 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.252 -7.296 0.105 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.146 -6.235 -2.620 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.224 -7.876 -2.010 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.481 -7.030 -1.765 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.048 -6.515 -4.102 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.018 -5.262 -3.371 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.316 -6.443 -4.501 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.891 -8.876 -3.337 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.148 -8.958 -3.687 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.746 -9.331 -2.053 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