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+ 164:sc= -0.261 (180deg=-0.312) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 23:sc= 0.548! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.329 2.462 4.355 1.00 0.00 N ATOM 2 CA ASP A 1 -1.277 3.554 4.510 1.00 0.00 C ATOM 3 C ASP A 1 -1.849 3.926 3.141 1.00 0.00 C ATOM 4 O ASP A 1 -3.056 3.835 2.922 1.00 0.00 O ATOM 5 CB ASP A 1 -0.597 4.794 5.092 1.00 0.00 C ATOM 6 CG ASP A 1 -0.288 4.721 6.587 1.00 0.00 C ATOM 7 OD1 ASP A 1 0.296 3.694 6.996 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.641 5.694 7.289 1.00 0.00 O ATOM 0 H1 ASP A 1 0.255 2.385 5.212 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.846 1.572 4.207 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.283 2.647 3.535 1.00 0.00 H new ATOM 0 HA ASP A 1 -2.065 3.223 5.187 1.00 0.00 H new ATOM 0 HB2 ASP A 1 0.334 4.966 4.552 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.235 5.659 4.910 1.00 0.00 H new ATOM 13 N ARG A 2 -0.954 4.337 2.253 1.00 0.00 N ATOM 14 CA ARG A 2 -1.355 4.723 0.911 1.00 0.00 C ATOM 15 C ARG A 2 -0.860 3.693 -0.107 1.00 0.00 C ATOM 16 O ARG A 2 -1.660 2.999 -0.731 1.00 0.00 O ATOM 17 CB ARG A 2 -0.800 6.101 0.546 1.00 0.00 C ATOM 18 CG ARG A 2 -1.564 6.704 -0.635 1.00 0.00 C ATOM 19 CD ARG A 2 -1.168 6.028 -1.948 1.00 0.00 C ATOM 20 NE ARG A 2 -2.100 4.918 -2.247 1.00 0.00 N ATOM 21 CZ ARG A 2 -2.333 4.443 -3.478 1.00 0.00 C ATOM 22 NH1 ARG A 2 -1.704 4.978 -4.532 1.00 0.00 N ATOM 23 NH2 ARG A 2 -3.196 3.431 -3.653 1.00 0.00 N ATOM 0 H ARG A 2 0.047 4.411 2.437 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.444 4.766 0.888 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.871 6.765 1.407 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.257 6.016 0.295 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.636 6.593 -0.474 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -1.360 7.773 -0.697 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.183 6.755 -2.760 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.148 5.649 -1.878 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.596 4.487 -1.467 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.048 5.747 -4.398 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.881 4.616 -5.469 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.674 3.024 -2.849 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -3.374 3.069 -4.590 1.00 0.00 H new ATOM 37 N LEU A 3 0.456 3.629 -0.244 1.00 0.00 N ATOM 38 CA LEU A 3 1.067 2.697 -1.176 1.00 0.00 C ATOM 39 C LEU A 3 1.009 1.285 -0.589 1.00 0.00 C ATOM 40 O LEU A 3 0.855 0.310 -1.324 1.00 0.00 O ATOM 41 CB LEU A 3 2.481 3.154 -1.540 1.00 0.00 C ATOM 42 CG LEU A 3 3.510 2.042 -1.757 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.776 1.281 -0.456 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.080 1.109 -2.889 1.00 0.00 C ATOM 0 H LEU A 3 1.116 4.208 0.275 1.00 0.00 H new ATOM 0 HA LEU A 3 0.512 2.676 -2.114 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.425 3.753 -2.449 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.845 3.809 -0.749 1.00 0.00 H new ATOM 0 HG LEU A 3 4.451 2.502 -2.060 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.511 0.496 -0.637 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.159 1.970 0.297 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.848 0.834 -0.100 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.829 0.328 -3.022 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.121 0.653 -2.641 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.982 1.679 -3.813 1.00 0.00 H new ATOM 56 N TYR A 4 1.136 1.220 0.727 1.00 0.00 N ATOM 57 CA TYR A 4 1.098 -0.056 1.420 1.00 0.00 C ATOM 58 C TYR A 4 -0.342 -0.474 1.725 1.00 0.00 C ATOM 59 O TYR A 4 -0.583 -1.579 2.206 1.00 0.00 O ATOM 60 CB TYR A 4 1.845 0.157 2.739 1.00 0.00 C ATOM 61 CG TYR A 4 3.110 1.006 2.606 1.00 0.00 C ATOM 62 CD1 TYR A 4 3.020 2.383 2.592 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.343 0.395 2.502 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.211 3.182 2.468 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.535 1.193 2.378 1.00 0.00 C ATOM 66 CZ TYR A 4 5.410 2.548 2.366 1.00 0.00 C ATOM 67 OH TYR A 4 6.535 3.302 2.250 1.00 0.00 O ATOM 0 H TYR A 4 1.265 2.031 1.332 1.00 0.00 H new ATOM 0 HA TYR A 4 1.546 -0.838 0.807 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.173 0.634 3.453 1.00 0.00 H new ATOM 0 HB3 TYR A 4 2.113 -0.815 3.154 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.055 2.862 2.674 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.414 -0.683 2.514 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.154 4.260 2.456 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.506 0.727 2.296 1.00 0.00 H new ATOM 0 HH TYR A 4 7.317 2.715 2.187 1.00 0.00 H new ATOM 77 N SER A 5 -1.261 0.433 1.431 1.00 0.00 N ATOM 78 CA SER A 5 -2.672 0.172 1.668 1.00 0.00 C ATOM 79 C SER A 5 -3.260 -0.619 0.499 1.00 0.00 C ATOM 80 O SER A 5 -4.448 -0.940 0.499 1.00 0.00 O ATOM 81 CB SER A 5 -3.446 1.478 1.870 1.00 0.00 C ATOM 82 OG SER A 5 -4.769 1.399 1.346 1.00 0.00 O ATOM 0 H SER A 5 -1.058 1.349 1.031 1.00 0.00 H new ATOM 0 HA SER A 5 -2.764 -0.418 2.580 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.490 1.713 2.933 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.912 2.295 1.385 1.00 0.00 H new ATOM 0 HG SER A 5 -5.047 0.460 1.300 1.00 0.00 H new ATOM 88 N PHE A 6 -2.403 -0.912 -0.468 1.00 0.00 N ATOM 89 CA PHE A 6 -2.825 -1.659 -1.640 1.00 0.00 C ATOM 90 C PHE A 6 -2.882 -3.159 -1.341 1.00 0.00 C ATOM 91 O PHE A 6 -2.270 -3.960 -2.046 1.00 0.00 O ATOM 92 CB PHE A 6 -1.781 -1.409 -2.730 1.00 0.00 C ATOM 93 CG PHE A 6 -0.348 -1.732 -2.304 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.110 -2.298 -1.092 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.689 -1.455 -3.140 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.221 -2.598 -0.697 1.00 0.00 C ATOM 97 CE2 PHE A 6 2.020 -1.756 -2.747 1.00 0.00 C ATOM 98 CZ PHE A 6 2.259 -2.322 -1.532 1.00 0.00 C ATOM 0 H PHE A 6 -1.418 -0.645 -0.464 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.820 -1.338 -1.948 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.033 -2.009 -3.605 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.832 -0.364 -3.035 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.933 -2.520 -0.429 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.500 -1.006 -4.104 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.409 -3.046 0.268 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.842 -1.536 -3.412 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.271 -2.551 -1.232 1.00 0.00 H new ATOM 108 N GLY A 7 -3.624 -3.495 -0.296 1.00 0.00 N ATOM 109 CA GLY A 7 -3.770 -4.883 0.104 1.00 0.00 C ATOM 110 C GLY A 7 -2.523 -5.375 0.842 1.00 0.00 C ATOM 111 O GLY A 7 -2.619 -5.904 1.947 1.00 0.00 O ATOM 0 H GLY A 7 -4.131 -2.828 0.286 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.643 -4.990 0.747 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.944 -5.502 -0.776 1.00 0.00 H new ATOM 115 N LEU A 8 -1.380 -5.184 0.198 1.00 0.00 N ATOM 116 CA LEU A 8 -0.115 -5.600 0.780 1.00 0.00 C ATOM 117 C LEU A 8 0.316 -4.583 1.836 1.00 0.00 C ATOM 118 O LEU A 8 -0.523 -3.921 2.447 1.00 0.00 O ATOM 119 CB LEU A 8 0.928 -5.829 -0.316 1.00 0.00 C ATOM 120 CG LEU A 8 0.390 -6.317 -1.662 1.00 0.00 C ATOM 121 CD1 LEU A 8 0.643 -5.282 -2.761 1.00 0.00 C ATOM 122 CD2 LEU A 8 0.969 -7.687 -2.021 1.00 0.00 C ATOM 0 H LEU A 8 -1.304 -4.747 -0.720 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.226 -6.558 1.288 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.466 -4.895 -0.479 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.655 -6.556 0.048 1.00 0.00 H new ATOM 0 HG LEU A 8 -0.690 -6.437 -1.574 1.00 0.00 H new ATOM 0 HD11 LEU A 8 0.251 -5.653 -3.708 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.144 -4.348 -2.503 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.715 -5.107 -2.856 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.570 -8.010 -2.982 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.055 -7.618 -2.084 1.00 0.00 H new ATOM 0 HD23 LEU A 8 0.695 -8.410 -1.253 1.00 0.00 H new HETATM 134 N NH2 A 9 1.624 -4.485 2.020 1.00 0.00 N TER 137 NH2 A 9