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+ -163:sc= -0.317 (180deg=-0.345) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 24:sc= 0.528! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.864 3.024 4.376 1.00 0.00 N ATOM 2 CA ASP A 1 -1.722 4.189 4.239 1.00 0.00 C ATOM 3 C ASP A 1 -2.047 4.405 2.759 1.00 0.00 C ATOM 4 O ASP A 1 -3.209 4.353 2.362 1.00 0.00 O ATOM 5 CB ASP A 1 -1.025 5.449 4.759 1.00 0.00 C ATOM 6 CG ASP A 1 -1.901 6.363 5.617 1.00 0.00 C ATOM 7 OD1 ASP A 1 -2.574 7.231 5.019 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.879 6.175 6.853 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.873 2.701 5.364 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.212 2.262 3.759 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.108 3.274 4.102 1.00 0.00 H new ATOM 0 HA ASP A 1 -2.628 4.012 4.819 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.155 5.150 5.344 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.655 6.020 3.907 1.00 0.00 H new ATOM 13 N ARG A 2 -0.998 4.643 1.984 1.00 0.00 N ATOM 14 CA ARG A 2 -1.159 4.867 0.558 1.00 0.00 C ATOM 15 C ARG A 2 -0.601 3.682 -0.234 1.00 0.00 C ATOM 16 O ARG A 2 -1.350 2.959 -0.887 1.00 0.00 O ATOM 17 CB ARG A 2 -0.444 6.147 0.118 1.00 0.00 C ATOM 18 CG ARG A 2 -0.970 6.631 -1.236 1.00 0.00 C ATOM 19 CD ARG A 2 -0.435 5.760 -2.375 1.00 0.00 C ATOM 20 NE ARG A 2 -1.398 4.678 -2.679 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.480 4.056 -3.863 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.658 4.405 -4.861 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.383 3.084 -4.049 1.00 0.00 N ATOM 0 H ARG A 2 -0.035 4.685 2.317 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.225 4.971 0.358 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.589 6.925 0.868 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.629 5.964 0.051 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.060 6.607 -1.236 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.674 7.668 -1.396 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.268 6.370 -3.263 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.528 5.333 -2.096 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.039 4.388 -1.941 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.030 5.144 -4.720 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.720 3.932 -5.762 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.009 2.817 -3.289 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.445 2.611 -4.951 1.00 0.00 H new ATOM 37 N LEU A 3 0.710 3.519 -0.144 1.00 0.00 N ATOM 38 CA LEU A 3 1.379 2.433 -0.842 1.00 0.00 C ATOM 39 C LEU A 3 1.116 1.120 -0.104 1.00 0.00 C ATOM 40 O LEU A 3 0.992 0.067 -0.727 1.00 0.00 O ATOM 41 CB LEU A 3 2.865 2.747 -1.027 1.00 0.00 C ATOM 42 CG LEU A 3 3.819 1.555 -0.941 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.824 0.958 0.468 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.486 0.508 -2.006 1.00 0.00 C ATOM 0 H LEU A 3 1.328 4.120 0.401 1.00 0.00 H new ATOM 0 HA LEU A 3 0.974 2.321 -1.848 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.997 3.223 -1.999 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.158 3.477 -0.272 1.00 0.00 H new ATOM 0 HG LEU A 3 4.829 1.910 -1.144 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.510 0.112 0.502 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.146 1.715 1.183 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.820 0.621 0.724 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.179 -0.329 -1.923 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.467 0.151 -1.859 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.574 0.955 -2.996 1.00 0.00 H new ATOM 56 N TYR A 4 1.037 1.225 1.215 1.00 0.00 N ATOM 57 CA TYR A 4 0.791 0.057 2.045 1.00 0.00 C ATOM 58 C TYR A 4 -0.709 -0.223 2.166 1.00 0.00 C ATOM 59 O TYR A 4 -1.112 -1.229 2.749 1.00 0.00 O ATOM 60 CB TYR A 4 1.346 0.398 3.429 1.00 0.00 C ATOM 61 CG TYR A 4 2.683 1.142 3.396 1.00 0.00 C ATOM 62 CD1 TYR A 4 2.711 2.507 3.195 1.00 0.00 C ATOM 63 CD2 TYR A 4 3.864 0.446 3.566 1.00 0.00 C ATOM 64 CE1 TYR A 4 3.969 3.206 3.165 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.123 1.146 3.535 1.00 0.00 C ATOM 66 CZ TYR A 4 5.113 2.491 3.337 1.00 0.00 C ATOM 67 OH TYR A 4 6.302 3.150 3.306 1.00 0.00 O ATOM 0 H TYR A 4 1.139 2.100 1.729 1.00 0.00 H new ATOM 0 HA TYR A 4 1.260 -0.827 1.612 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.616 1.007 3.962 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.469 -0.524 3.998 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.788 3.051 3.060 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.844 -0.622 3.722 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.004 4.274 3.009 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.054 0.614 3.666 1.00 0.00 H new ATOM 0 HH TYR A 4 7.033 2.512 3.444 1.00 0.00 H new ATOM 77 N SER A 5 -1.495 0.684 1.604 1.00 0.00 N ATOM 78 CA SER A 5 -2.940 0.547 1.643 1.00 0.00 C ATOM 79 C SER A 5 -3.407 -0.387 0.524 1.00 0.00 C ATOM 80 O SER A 5 -4.604 -0.638 0.378 1.00 0.00 O ATOM 81 CB SER A 5 -3.628 1.910 1.515 1.00 0.00 C ATOM 82 OG SER A 5 -4.817 1.838 0.737 1.00 0.00 O ATOM 0 H SER A 5 -1.158 1.516 1.120 1.00 0.00 H new ATOM 0 HA SER A 5 -3.216 0.119 2.607 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.868 2.289 2.508 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.940 2.622 1.059 1.00 0.00 H new ATOM 0 HG SER A 5 -5.169 0.924 0.761 1.00 0.00 H new ATOM 88 N PHE A 6 -2.439 -0.877 -0.235 1.00 0.00 N ATOM 89 CA PHE A 6 -2.737 -1.779 -1.336 1.00 0.00 C ATOM 90 C PHE A 6 -2.907 -3.215 -0.838 1.00 0.00 C ATOM 91 O PHE A 6 -2.866 -4.159 -1.626 1.00 0.00 O ATOM 92 CB PHE A 6 -1.545 -1.723 -2.294 1.00 0.00 C ATOM 93 CG PHE A 6 -0.200 -2.036 -1.634 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.156 -2.424 -0.332 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.951 -1.926 -2.351 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.092 -2.714 0.280 1.00 0.00 C ATOM 97 CE2 PHE A 6 2.198 -2.216 -1.738 1.00 0.00 C ATOM 98 CZ PHE A 6 2.243 -2.604 -0.435 1.00 0.00 C ATOM 0 H PHE A 6 -1.449 -0.668 -0.110 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.665 -1.479 -1.822 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.712 -2.429 -3.107 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.497 -0.730 -2.740 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.070 -2.512 0.237 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.916 -1.618 -3.386 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.127 -3.022 1.314 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.112 -2.129 -2.307 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.192 -2.824 0.031 1.00 0.00 H new ATOM 108 N GLY A 7 -3.094 -3.336 0.469 1.00 0.00 N ATOM 109 CA GLY A 7 -3.272 -4.641 1.083 1.00 0.00 C ATOM 110 C GLY A 7 -1.978 -5.457 1.019 1.00 0.00 C ATOM 111 O GLY A 7 -1.473 -5.908 2.046 1.00 0.00 O ATOM 0 H GLY A 7 -3.126 -2.551 1.120 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.579 -4.520 2.122 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.072 -5.180 0.575 1.00 0.00 H new ATOM 115 N LEU A 8 -1.478 -5.622 -0.197 1.00 0.00 N ATOM 116 CA LEU A 8 -0.254 -6.374 -0.408 1.00 0.00 C ATOM 117 C LEU A 8 0.947 -5.501 -0.040 1.00 0.00 C ATOM 118 O LEU A 8 1.653 -5.008 -0.919 1.00 0.00 O ATOM 119 CB LEU A 8 -0.201 -6.923 -1.835 1.00 0.00 C ATOM 120 CG LEU A 8 -1.552 -7.219 -2.491 1.00 0.00 C ATOM 121 CD1 LEU A 8 -1.796 -6.296 -3.686 1.00 0.00 C ATOM 122 CD2 LEU A 8 -1.663 -8.695 -2.876 1.00 0.00 C ATOM 0 H LEU A 8 -1.899 -5.247 -1.047 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.226 -7.246 0.245 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.334 -6.207 -2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.386 -7.841 -1.828 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.337 -7.016 -1.762 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.763 -6.528 -4.133 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.790 -5.259 -3.352 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.009 -6.443 -4.426 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.632 -8.878 -3.340 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.870 -8.948 -3.580 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.566 -9.312 -1.983 1.00 0.00 H new HETATM 134 N NH2 A 9 1.141 -5.336 1.261 1.00 0.00 N TER 137 NH2 A 9