USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 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+ 180:sc= -0.0103 (180deg=-0.0103) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 16:sc= 0.744 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -1.207 2.864 4.277 1.00 0.00 N ATOM 2 CA ASP A 1 -2.047 4.040 4.138 1.00 0.00 C ATOM 3 C ASP A 1 -2.191 4.385 2.653 1.00 0.00 C ATOM 4 O ASP A 1 -3.306 4.489 2.143 1.00 0.00 O ATOM 5 CB ASP A 1 -1.426 5.248 4.845 1.00 0.00 C ATOM 6 CG ASP A 1 -2.427 6.301 5.324 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.887 6.164 6.479 1.00 0.00 O ATOM 8 OD2 ASP A 1 -2.711 7.221 4.525 1.00 0.00 O ATOM 0 H1 ASP A 1 -1.107 2.626 5.284 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.643 2.065 3.774 1.00 0.00 H new ATOM 0 H3 ASP A 1 -0.269 3.058 3.872 1.00 0.00 H new ATOM 0 HA ASP A 1 -3.015 3.818 4.587 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.855 4.894 5.703 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.718 5.723 4.166 1.00 0.00 H new ATOM 13 N ARG A 2 -1.050 4.553 2.005 1.00 0.00 N ATOM 14 CA ARG A 2 -1.036 4.883 0.589 1.00 0.00 C ATOM 15 C ARG A 2 -0.529 3.695 -0.228 1.00 0.00 C ATOM 16 O ARG A 2 -1.317 2.985 -0.852 1.00 0.00 O ATOM 17 CB ARG A 2 -0.145 6.098 0.316 1.00 0.00 C ATOM 18 CG ARG A 2 -0.091 6.412 -1.179 1.00 0.00 C ATOM 19 CD ARG A 2 1.325 6.224 -1.729 1.00 0.00 C ATOM 20 NE ARG A 2 2.266 7.122 -1.021 1.00 0.00 N ATOM 21 CZ ARG A 2 3.435 7.536 -1.528 1.00 0.00 C ATOM 22 NH1 ARG A 2 3.814 7.136 -2.749 1.00 0.00 N ATOM 23 NH2 ARG A 2 4.224 8.350 -0.814 1.00 0.00 N ATOM 0 H ARG A 2 -0.128 4.467 2.433 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.058 5.121 0.294 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.526 6.963 0.859 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.862 5.906 0.688 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.782 5.762 -1.716 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.418 7.437 -1.351 1.00 0.00 H new ATOM 0 HD2 ARG A 2 1.637 5.187 -1.606 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.340 6.437 -2.798 1.00 0.00 H new ATOM 0 HE ARG A 2 2.008 7.446 -0.089 1.00 0.00 H new ATOM 0 HH11 ARG A 2 3.213 6.517 -3.292 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.704 7.451 -3.135 1.00 0.00 H new ATOM 0 HH21 ARG A 2 3.935 8.654 0.116 1.00 0.00 H new ATOM 0 HH22 ARG A 2 5.114 8.665 -1.200 1.00 0.00 H new ATOM 37 N LEU A 3 0.783 3.513 -0.200 1.00 0.00 N ATOM 38 CA LEU A 3 1.404 2.422 -0.931 1.00 0.00 C ATOM 39 C LEU A 3 1.168 1.110 -0.179 1.00 0.00 C ATOM 40 O LEU A 3 1.014 0.057 -0.794 1.00 0.00 O ATOM 41 CB LEU A 3 2.882 2.724 -1.192 1.00 0.00 C ATOM 42 CG LEU A 3 3.832 1.525 -1.132 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.895 0.947 0.283 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.446 0.468 -2.168 1.00 0.00 C ATOM 0 H LEU A 3 1.434 4.104 0.318 1.00 0.00 H new ATOM 0 HA LEU A 3 0.946 2.313 -1.914 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.970 3.184 -2.176 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.215 3.464 -0.464 1.00 0.00 H new ATOM 0 HG LEU A 3 4.835 1.870 -1.383 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.577 0.096 0.299 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.253 1.711 0.973 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.901 0.621 0.587 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.137 -0.373 -2.104 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.432 0.120 -1.972 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.494 0.902 -3.166 1.00 0.00 H new ATOM 56 N TYR A 4 1.147 1.218 1.142 1.00 0.00 N ATOM 57 CA TYR A 4 0.932 0.055 1.985 1.00 0.00 C ATOM 58 C TYR A 4 -0.562 -0.217 2.174 1.00 0.00 C ATOM 59 O TYR A 4 -0.943 -1.230 2.759 1.00 0.00 O ATOM 60 CB TYR A 4 1.553 0.396 3.341 1.00 0.00 C ATOM 61 CG TYR A 4 2.884 1.145 3.245 1.00 0.00 C ATOM 62 CD1 TYR A 4 2.894 2.510 3.044 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.073 0.454 3.363 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.147 3.214 2.955 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.326 1.159 3.273 1.00 0.00 C ATOM 66 CZ TYR A 4 5.301 2.505 3.075 1.00 0.00 C ATOM 67 OH TYR A 4 6.484 3.170 2.989 1.00 0.00 O ATOM 0 H TYR A 4 1.275 2.094 1.649 1.00 0.00 H new ATOM 0 HA TYR A 4 1.375 -0.833 1.534 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.848 1.001 3.910 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.706 -0.526 3.901 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.963 3.050 2.954 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.064 -0.614 3.523 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.170 4.282 2.796 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.264 0.631 3.361 1.00 0.00 H new ATOM 0 HH TYR A 4 7.224 2.536 3.094 1.00 0.00 H new ATOM 77 N SER A 5 -1.368 0.705 1.668 1.00 0.00 N ATOM 78 CA SER A 5 -2.810 0.577 1.774 1.00 0.00 C ATOM 79 C SER A 5 -3.337 -0.337 0.665 1.00 0.00 C ATOM 80 O SER A 5 -4.542 -0.570 0.570 1.00 0.00 O ATOM 81 CB SER A 5 -3.490 1.945 1.703 1.00 0.00 C ATOM 82 OG SER A 5 -4.816 1.856 1.184 1.00 0.00 O ATOM 0 H SER A 5 -1.049 1.544 1.183 1.00 0.00 H new ATOM 0 HA SER A 5 -3.045 0.135 2.742 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.519 2.387 2.699 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.899 2.612 1.075 1.00 0.00 H new ATOM 0 HG SER A 5 -5.116 0.924 1.212 1.00 0.00 H new ATOM 88 N PHE A 6 -2.410 -0.829 -0.142 1.00 0.00 N ATOM 89 CA PHE A 6 -2.767 -1.711 -1.240 1.00 0.00 C ATOM 90 C PHE A 6 -2.945 -3.150 -0.751 1.00 0.00 C ATOM 91 O PHE A 6 -2.955 -4.086 -1.550 1.00 0.00 O ATOM 92 CB PHE A 6 -1.613 -1.667 -2.243 1.00 0.00 C ATOM 93 CG PHE A 6 -0.249 -2.010 -1.640 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.162 -2.412 -0.343 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.874 -1.916 -2.400 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.103 -2.731 0.217 1.00 0.00 C ATOM 97 CE2 PHE A 6 2.138 -2.234 -1.839 1.00 0.00 C ATOM 98 CZ PHE A 6 2.227 -2.635 -0.544 1.00 0.00 C ATOM 0 H PHE A 6 -1.412 -0.634 -0.058 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.707 -1.387 -1.686 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.825 -2.362 -3.055 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.564 -0.670 -2.681 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.055 -2.488 0.260 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.804 -1.599 -3.430 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.173 -3.050 1.247 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.030 -2.157 -2.442 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.190 -2.878 -0.119 1.00 0.00 H new ATOM 108 N GLY A 7 -3.081 -3.283 0.560 1.00 0.00 N ATOM 109 CA GLY A 7 -3.260 -4.592 1.166 1.00 0.00 C ATOM 110 C GLY A 7 -1.985 -5.430 1.044 1.00 0.00 C ATOM 111 O GLY A 7 -1.450 -5.904 2.044 1.00 0.00 O ATOM 0 H GLY A 7 -3.071 -2.506 1.220 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.525 -4.477 2.217 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.088 -5.110 0.683 1.00 0.00 H new ATOM 115 N LEU A 8 -1.535 -5.586 -0.193 1.00 0.00 N ATOM 116 CA LEU A 8 -0.333 -6.359 -0.459 1.00 0.00 C ATOM 117 C LEU A 8 0.897 -5.513 -0.125 1.00 0.00 C ATOM 118 O LEU A 8 1.582 -5.026 -1.023 1.00 0.00 O ATOM 119 CB LEU A 8 -0.344 -6.890 -1.894 1.00 0.00 C ATOM 120 CG LEU A 8 -1.724 -7.157 -2.500 1.00 0.00 C ATOM 121 CD1 LEU A 8 -1.997 -6.216 -3.675 1.00 0.00 C ATOM 122 CD2 LEU A 8 -1.873 -8.628 -2.894 1.00 0.00 C ATOM 0 H LEU A 8 -1.981 -5.191 -1.021 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.297 -7.240 0.182 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.178 -6.174 -2.529 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.229 -7.817 -1.922 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.478 -6.950 -1.741 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.984 -6.426 -4.088 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.961 -5.183 -3.330 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.241 -6.368 -4.446 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.862 -8.792 -3.322 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.112 -8.886 -3.630 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.751 -9.255 -2.011 1.00 0.00 H new HETATM 134 N NH2 A 9 1.139 -5.362 1.169 1.00 0.00 N TER 137 NH2 A 9