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+ -153:sc= 0.0138 (180deg=-0.179) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 23:sc= 0.623! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -1.996 3.340 5.475 1.00 0.00 N ATOM 2 CA ASP A 1 -0.956 3.510 4.475 1.00 0.00 C ATOM 3 C ASP A 1 -1.597 3.893 3.139 1.00 0.00 C ATOM 4 O ASP A 1 -2.815 3.817 2.986 1.00 0.00 O ATOM 5 CB ASP A 1 -0.173 2.211 4.267 1.00 0.00 C ATOM 6 CG ASP A 1 0.134 1.431 5.549 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.813 2.015 6.420 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.317 0.269 5.626 1.00 0.00 O ATOM 0 H1 ASP A 1 -1.605 3.534 6.419 1.00 0.00 H new ATOM 0 H2 ASP A 1 -2.776 4.000 5.281 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.353 2.364 5.442 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.278 4.289 4.824 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.738 1.567 3.594 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.767 2.446 3.768 1.00 0.00 H new ATOM 13 N ARG A 2 -0.748 4.294 2.204 1.00 0.00 N ATOM 14 CA ARG A 2 -1.215 4.688 0.887 1.00 0.00 C ATOM 15 C ARG A 2 -0.789 3.656 -0.159 1.00 0.00 C ATOM 16 O ARG A 2 -1.629 2.972 -0.740 1.00 0.00 O ATOM 17 CB ARG A 2 -0.664 6.060 0.493 1.00 0.00 C ATOM 18 CG ARG A 2 -1.483 6.677 -0.642 1.00 0.00 C ATOM 19 CD ARG A 2 -1.168 5.998 -1.976 1.00 0.00 C ATOM 20 NE ARG A 2 -2.127 4.900 -2.225 1.00 0.00 N ATOM 21 CZ ARG A 2 -2.432 4.429 -3.444 1.00 0.00 C ATOM 22 NH1 ARG A 2 -1.856 4.961 -4.531 1.00 0.00 N ATOM 23 NH2 ARG A 2 -3.315 3.430 -3.573 1.00 0.00 N ATOM 0 H ARG A 2 0.262 4.354 2.333 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.303 4.744 0.926 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.678 6.723 1.358 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.377 5.962 0.183 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.546 6.580 -0.423 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.268 7.743 -0.713 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.219 6.727 -2.785 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.151 5.607 -1.963 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.585 4.474 -1.420 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.186 5.724 -4.432 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.088 4.603 -5.458 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.755 3.028 -2.745 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.548 3.071 -4.499 1.00 0.00 H new ATOM 37 N LEU A 3 0.517 3.576 -0.366 1.00 0.00 N ATOM 38 CA LEU A 3 1.066 2.639 -1.331 1.00 0.00 C ATOM 39 C LEU A 3 1.023 1.226 -0.746 1.00 0.00 C ATOM 40 O LEU A 3 0.817 0.255 -1.473 1.00 0.00 O ATOM 41 CB LEU A 3 2.465 3.079 -1.772 1.00 0.00 C ATOM 42 CG LEU A 3 3.467 1.955 -2.045 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.791 1.187 -0.763 1.00 0.00 C ATOM 44 CD2 LEU A 3 2.964 1.031 -3.156 1.00 0.00 C ATOM 0 H LEU A 3 1.211 4.145 0.118 1.00 0.00 H new ATOM 0 HA LEU A 3 0.460 2.629 -2.237 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.367 3.679 -2.677 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.879 3.729 -1.001 1.00 0.00 H new ATOM 0 HG LEU A 3 4.397 2.403 -2.395 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.505 0.394 -0.985 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.222 1.869 -0.030 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.877 0.750 -0.360 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.694 0.241 -3.331 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.014 0.588 -2.858 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.825 1.605 -4.072 1.00 0.00 H new ATOM 56 N TYR A 4 1.220 1.156 0.562 1.00 0.00 N ATOM 57 CA TYR A 4 1.206 -0.122 1.255 1.00 0.00 C ATOM 58 C TYR A 4 -0.221 -0.522 1.636 1.00 0.00 C ATOM 59 O TYR A 4 -0.450 -1.627 2.128 1.00 0.00 O ATOM 60 CB TYR A 4 2.023 0.081 2.531 1.00 0.00 C ATOM 61 CG TYR A 4 3.291 0.913 2.331 1.00 0.00 C ATOM 62 CD1 TYR A 4 3.216 2.291 2.324 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.508 0.287 2.158 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.409 3.077 2.136 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.702 1.073 1.972 1.00 0.00 C ATOM 66 CZ TYR A 4 5.593 2.427 1.970 1.00 0.00 C ATOM 67 OH TYR A 4 6.720 3.169 1.793 1.00 0.00 O ATOM 0 H TYR A 4 1.390 1.964 1.161 1.00 0.00 H new ATOM 0 HA TYR A 4 1.613 -0.908 0.619 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.396 0.567 3.278 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.300 -0.894 2.932 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.263 2.780 2.459 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.566 -0.791 2.162 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.365 4.156 2.127 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.662 0.596 1.837 1.00 0.00 H new ATOM 0 HH TYR A 4 7.491 2.573 1.688 1.00 0.00 H new ATOM 77 N SER A 5 -1.144 0.396 1.393 1.00 0.00 N ATOM 78 CA SER A 5 -2.543 0.153 1.707 1.00 0.00 C ATOM 79 C SER A 5 -3.205 -0.630 0.569 1.00 0.00 C ATOM 80 O SER A 5 -4.395 -0.935 0.632 1.00 0.00 O ATOM 81 CB SER A 5 -3.289 1.465 1.952 1.00 0.00 C ATOM 82 OG SER A 5 -4.640 1.404 1.501 1.00 0.00 O ATOM 0 H SER A 5 -0.952 1.310 0.982 1.00 0.00 H new ATOM 0 HA SER A 5 -2.591 -0.436 2.623 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.273 1.698 3.017 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.772 2.277 1.440 1.00 0.00 H new ATOM 0 HG SER A 5 -4.932 0.469 1.468 1.00 0.00 H new ATOM 88 N PHE A 6 -2.405 -0.929 -0.444 1.00 0.00 N ATOM 89 CA PHE A 6 -2.897 -1.670 -1.592 1.00 0.00 C ATOM 90 C PHE A 6 -2.957 -3.169 -1.295 1.00 0.00 C ATOM 91 O PHE A 6 -2.394 -3.976 -2.033 1.00 0.00 O ATOM 92 CB PHE A 6 -1.910 -1.429 -2.737 1.00 0.00 C ATOM 93 CG PHE A 6 -0.460 -1.770 -2.391 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.164 -2.342 -1.192 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.533 -1.503 -3.281 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.183 -2.660 -0.871 1.00 0.00 C ATOM 97 CE2 PHE A 6 1.878 -1.822 -2.959 1.00 0.00 C ATOM 98 CZ PHE A 6 2.176 -2.393 -1.762 1.00 0.00 C ATOM 0 H PHE A 6 -1.419 -0.671 -0.493 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.904 -1.337 -1.844 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.216 -2.023 -3.598 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.965 -0.382 -3.036 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.952 -2.554 -0.485 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.298 -1.049 -4.232 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.419 -3.114 0.080 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.666 -1.611 -3.666 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.200 -2.635 -1.518 1.00 0.00 H new ATOM 108 N GLY A 7 -3.645 -3.497 -0.210 1.00 0.00 N ATOM 109 CA GLY A 7 -3.785 -4.886 0.194 1.00 0.00 C ATOM 110 C GLY A 7 -2.506 -5.394 0.862 1.00 0.00 C ATOM 111 O GLY A 7 -2.550 -5.925 1.971 1.00 0.00 O ATOM 0 H GLY A 7 -4.111 -2.826 0.401 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.624 -4.985 0.883 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.014 -5.501 -0.677 1.00 0.00 H new ATOM 115 N LEU A 8 -1.398 -5.215 0.158 1.00 0.00 N ATOM 116 CA LEU A 8 -0.108 -5.649 0.670 1.00 0.00 C ATOM 117 C LEU A 8 0.392 -4.639 1.704 1.00 0.00 C ATOM 118 O LEU A 8 -0.406 -3.969 2.359 1.00 0.00 O ATOM 119 CB LEU A 8 0.870 -5.887 -0.482 1.00 0.00 C ATOM 120 CG LEU A 8 0.255 -6.365 -1.798 1.00 0.00 C ATOM 121 CD1 LEU A 8 0.460 -5.329 -2.907 1.00 0.00 C ATOM 122 CD2 LEU A 8 0.797 -7.740 -2.189 1.00 0.00 C ATOM 0 H LEU A 8 -1.366 -4.776 -0.762 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.202 -6.607 1.182 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.409 -4.959 -0.672 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.607 -6.623 -0.160 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.820 -6.473 -1.654 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.013 -5.693 -3.832 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.014 -4.390 -2.620 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.527 -5.165 -3.059 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.343 -8.056 -3.128 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.879 -7.684 -2.309 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.556 -8.462 -1.409 1.00 0.00 H new HETATM 134 N NH2 A 9 1.710 -4.559 1.817 1.00 0.00 N TER 137 NH2 A 9