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+ -130:sc= 0.236 (180deg=-0.168) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 23:sc= 0.669! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.568 4.157 5.127 1.00 0.00 N ATOM 2 CA ASP A 1 -1.389 4.116 4.279 1.00 0.00 C ATOM 3 C ASP A 1 -1.804 4.348 2.825 1.00 0.00 C ATOM 4 O ASP A 1 -2.990 4.311 2.501 1.00 0.00 O ATOM 5 CB ASP A 1 -0.698 2.752 4.362 1.00 0.00 C ATOM 6 CG ASP A 1 -0.571 2.177 5.774 1.00 0.00 C ATOM 7 OD1 ASP A 1 -1.598 1.673 6.276 1.00 0.00 O ATOM 8 OD2 ASP A 1 0.552 2.253 6.318 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.398 4.799 5.927 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.381 4.499 4.575 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.771 3.202 5.486 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.701 4.890 4.619 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.251 2.043 3.746 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.299 2.840 3.930 1.00 0.00 H new ATOM 13 N ARG A 2 -0.804 4.583 1.989 1.00 0.00 N ATOM 14 CA ARG A 2 -1.050 4.822 0.578 1.00 0.00 C ATOM 15 C ARG A 2 -0.553 3.639 -0.257 1.00 0.00 C ATOM 16 O ARG A 2 -1.349 2.928 -0.869 1.00 0.00 O ATOM 17 CB ARG A 2 -0.353 6.098 0.104 1.00 0.00 C ATOM 18 CG ARG A 2 -0.956 6.600 -1.209 1.00 0.00 C ATOM 19 CD ARG A 2 -0.503 5.735 -2.388 1.00 0.00 C ATOM 20 NE ARG A 2 -1.493 4.663 -2.640 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.654 4.054 -3.821 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.893 4.406 -4.867 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.578 3.092 -3.959 1.00 0.00 N ATOM 0 H ARG A 2 0.178 4.613 2.262 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.126 4.939 0.446 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.443 6.870 0.868 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.711 5.906 -0.031 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.044 6.588 -1.142 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.659 7.635 -1.377 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.388 6.352 -3.279 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.472 5.298 -2.175 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.089 4.371 -1.866 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.191 5.138 -4.763 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.016 3.941 -5.767 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.158 2.824 -3.164 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.701 2.628 -4.859 1.00 0.00 H new ATOM 37 N LEU A 3 0.760 3.463 -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 0.013 -0.882 1.00 0.00 O ATOM 41 CB LEU A 3 2.848 2.682 -1.273 1.00 0.00 C ATOM 42 CG LEU A 3 3.793 1.479 -1.258 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.881 0.870 0.143 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.385 0.446 -2.309 1.00 0.00 C ATOM 0 H LEU A 3 1.417 4.054 0.258 1.00 0.00 H new ATOM 0 HA LEU A 3 0.906 2.278 -1.980 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.925 3.167 -2.246 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.194 3.401 -0.530 1.00 0.00 H new ATOM 0 HG LEU A 3 4.792 1.826 -1.522 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.559 0.017 0.127 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.256 1.618 0.842 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.891 0.541 0.460 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.074 -0.398 -2.276 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.373 0.097 -2.103 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.417 0.902 -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 0.944 -0.018 1.899 1.00 0.00 C ATOM 58 C TYR A 4 -0.548 -0.286 2.110 1.00 0.00 C ATOM 59 O TYR A 4 -0.922 -1.293 2.709 1.00 0.00 O ATOM 60 CB TYR A 4 1.588 0.306 3.248 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 2.405 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 5.370 1.018 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 6.550 3.015 2.841 1.00 0.00 O ATOM 0 H TYR A 4 1.289 2.024 1.578 1.00 0.00 H new ATOM 0 HA TYR A 4 1.378 -0.902 1.432 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.899 0.917 3.831 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.737 -0.622 3.801 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.030 2.959 2.880 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.087 -0.740 3.376 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.251 4.161 2.696 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.302 0.477 3.194 1.00 0.00 H new ATOM 0 HH TYR A 4 7.283 2.370 2.927 1.00 0.00 H new ATOM 77 N SER A 5 -1.359 0.632 1.608 1.00 0.00 N ATOM 78 CA SER A 5 -2.802 0.509 1.733 1.00 0.00 C ATOM 79 C SER A 5 -3.344 -0.412 0.640 1.00 0.00 C ATOM 80 O SER A 5 -4.549 -0.651 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 -4.719 1.824 0.960 1.00 0.00 O ATOM 0 H SER A 5 -1.044 1.466 1.113 1.00 0.00 H new ATOM 0 HA SER A 5 -3.026 0.075 2.708 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.651 2.251 2.672 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.815 2.587 1.169 1.00 0.00 H new ATOM 0 HG SER A 5 -5.069 0.909 0.984 1.00 0.00 H new ATOM 88 N PHE A 6 -2.430 -0.903 -0.184 1.00 0.00 N ATOM 89 CA PHE A 6 -2.804 -1.793 -1.271 1.00 0.00 C ATOM 90 C PHE A 6 -2.957 -3.231 -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 -0.294 -2.069 -1.730 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.173 -2.468 -0.435 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.811 -1.962 -2.516 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.107 -2.777 0.096 1.00 0.00 C ATOM 97 CE2 PHE A 6 2.092 -2.269 -1.984 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 -1.432 -0.702 -0.121 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.758 -1.481 -1.695 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.898 -2.435 -3.109 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.645 -0.741 -2.740 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.051 -2.550 0.189 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.715 -1.644 -3.544 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.203 -3.098 1.123 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.970 -2.185 -2.607 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.187 -2.901 -0.284 1.00 0.00 H new ATOM 108 N GLY A 7 -3.064 -3.363 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 -5.964 1.990 1.00 0.00 O ATOM 0 H GLY A 7 -3.049 -2.584 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 -5.200 0.688 1.00 0.00 H new ATOM 115 N LEU A 8 -1.516 -5.655 -0.247 1.00 0.00 N ATOM 116 CA LEU A 8 -0.313 -6.418 -0.540 1.00 0.00 C ATOM 117 C LEU A 8 0.916 -5.558 -0.239 1.00 0.00 C ATOM 118 O LEU A 8 1.571 -5.064 -1.156 1.00 0.00 O ATOM 119 CB LEU A 8 -0.354 -6.952 -1.972 1.00 0.00 C ATOM 120 CG LEU A 8 -1.746 -7.231 -2.544 1.00 0.00 C ATOM 121 CD1 LEU A 8 -2.056 -6.295 -3.715 1.00 0.00 C ATOM 122 CD2 LEU A 8 -1.893 -8.704 -2.935 1.00 0.00 C ATOM 0 H LEU A 8 -1.986 -5.268 -1.065 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.253 -7.297 0.102 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.147 -6.234 -2.621 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.225 -7.875 -2.011 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.482 -7.028 -1.766 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.051 -6.515 -4.103 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.020 -5.261 -3.373 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.318 -6.443 -4.504 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.891 -8.875 -3.339 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.148 -8.956 -3.690 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.745 -9.330 -2.055 1.00 0.00 H new HETATM 134 N NH2 A 9 1.194 -5.407 1.048 1.00 0.00 N TER 137 NH2 A 9