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= -0.322 (180deg=-0.345) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 24:sc= 0.527! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -0.870 3.018 4.377 1.00 0.00 N ATOM 2 CA ASP A 1 -1.718 4.189 4.237 1.00 0.00 C ATOM 3 C ASP A 1 -2.045 4.405 2.760 1.00 0.00 C ATOM 4 O ASP A 1 -3.209 4.354 2.362 1.00 0.00 O ATOM 5 CB ASP A 1 -1.015 5.445 4.755 1.00 0.00 C ATOM 6 CG ASP A 1 -1.944 6.534 5.293 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.069 6.170 5.700 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.510 7.707 5.286 1.00 0.00 O ATOM 0 H1 ASP A 1 -0.867 2.709 5.370 1.00 0.00 H new ATOM 0 H2 ASP A 1 -1.235 2.251 3.777 1.00 0.00 H new ATOM 0 H3 ASP A 1 0.100 3.255 4.085 1.00 0.00 H new ATOM 0 HA ASP A 1 -2.624 4.018 4.818 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -0.324 5.155 5.547 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -0.416 5.866 3.948 1.00 0.00 H new ATOM 13 N ARG A 2 -0.999 4.644 1.984 1.00 0.00 N ATOM 14 CA ARG A 2 -1.159 4.867 0.556 1.00 0.00 C ATOM 15 C ARG A 2 -0.600 3.682 -0.232 1.00 0.00 C ATOM 16 O ARG A 2 -1.351 2.959 -0.887 1.00 0.00 O ATOM 17 CB ARG A 2 -0.444 6.146 0.116 1.00 0.00 C ATOM 18 CG ARG A 2 -0.971 6.629 -1.237 1.00 0.00 C ATOM 19 CD ARG A 2 -0.437 5.760 -2.376 1.00 0.00 C ATOM 20 NE ARG A 2 -1.399 4.678 -2.679 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.481 4.056 -3.864 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.659 4.405 -4.862 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.385 3.084 -4.048 1.00 0.00 N ATOM 0 H ARG A 2 -0.036 4.688 2.317 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.225 4.971 0.354 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.588 6.924 0.866 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.628 5.963 0.049 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.061 6.604 -1.236 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.676 7.666 -1.397 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.272 6.370 -3.264 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.527 5.334 -2.098 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.040 4.387 -1.941 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.030 5.144 -4.721 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.722 3.932 -5.763 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.010 2.818 -3.287 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.448 2.610 -4.949 1.00 0.00 H new ATOM 37 N LEU A 3 0.711 3.519 -0.146 1.00 0.00 N ATOM 38 CA LEU A 3 1.378 2.434 -0.843 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 0.993 0.066 -0.728 1.00 0.00 O ATOM 41 CB LEU A 3 2.864 2.748 -1.028 1.00 0.00 C ATOM 42 CG LEU A 3 3.819 1.555 -0.943 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.822 0.956 0.466 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.486 0.511 -2.009 1.00 0.00 C ATOM 0 H LEU A 3 1.330 4.121 0.397 1.00 0.00 H new ATOM 0 HA LEU A 3 0.971 2.322 -1.848 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.996 3.225 -1.999 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.157 3.477 -0.273 1.00 0.00 H new ATOM 0 HG LEU A 3 4.830 1.910 -1.145 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.508 0.110 0.500 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.143 1.712 1.182 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.817 0.619 0.720 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.179 -0.326 -1.927 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.467 0.154 -1.863 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.575 0.960 -2.998 1.00 0.00 H new ATOM 56 N TYR A 4 1.037 1.225 1.214 1.00 0.00 N ATOM 57 CA TYR A 4 0.790 0.057 2.044 1.00 0.00 C ATOM 58 C TYR A 4 -0.707 -0.223 2.165 1.00 0.00 C ATOM 59 O TYR A 4 -1.111 -1.228 2.749 1.00 0.00 O ATOM 60 CB TYR A 4 1.348 0.400 3.427 1.00 0.00 C ATOM 61 CG TYR A 4 2.684 1.142 3.394 1.00 0.00 C ATOM 62 CD1 TYR A 4 2.711 2.507 3.194 1.00 0.00 C ATOM 63 CD2 TYR A 4 3.864 0.446 3.565 1.00 0.00 C ATOM 64 CE1 TYR A 4 3.970 3.206 3.163 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.124 1.146 3.534 1.00 0.00 C ATOM 66 CZ TYR A 4 5.114 2.490 3.334 1.00 0.00 C ATOM 67 OH TYR A 4 6.303 3.150 3.305 1.00 0.00 O ATOM 0 H TYR A 4 1.139 2.100 1.728 1.00 0.00 H new ATOM 0 HA TYR A 4 1.257 -0.828 1.612 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.619 1.010 3.960 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.470 -0.521 3.997 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.788 3.051 3.061 1.00 0.00 H new ATOM 0 HD2 TYR A 4 3.843 -0.622 3.722 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.005 4.274 3.008 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.055 0.614 3.667 1.00 0.00 H new ATOM 0 HH TYR A 4 7.034 2.512 3.442 1.00 0.00 H new ATOM 77 N SER A 5 -1.494 0.685 1.605 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 -3.408 -0.387 0.525 1.00 0.00 C ATOM 80 O SER A 5 -4.603 -0.637 0.379 1.00 0.00 O ATOM 81 CB SER A 5 -3.627 1.910 1.516 1.00 0.00 C ATOM 82 OG SER A 5 -4.817 1.839 0.738 1.00 0.00 O ATOM 0 H SER A 5 -1.157 1.518 1.123 1.00 0.00 H new ATOM 0 HA SER A 5 -3.216 0.118 2.606 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.866 2.289 2.510 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.938 2.622 1.060 1.00 0.00 H new ATOM 0 HG SER A 5 -5.169 0.925 0.762 1.00 0.00 H new ATOM 88 N PHE A 6 -2.439 -0.877 -0.236 1.00 0.00 N ATOM 89 CA PHE A 6 -2.736 -1.779 -1.335 1.00 0.00 C ATOM 90 C PHE A 6 -2.907 -3.215 -0.837 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 -1.544 -1.724 -2.293 1.00 0.00 C ATOM 93 CG PHE A 6 -0.201 -2.035 -1.635 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 0.950 -1.925 -2.351 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.092 -2.714 0.281 1.00 0.00 C ATOM 97 CE2 PHE A 6 2.198 -2.215 -1.738 1.00 0.00 C ATOM 98 CZ PHE A 6 2.242 -2.604 -0.436 1.00 0.00 C ATOM 0 H PHE A 6 -1.449 -0.666 -0.113 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.664 -1.479 -1.821 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.711 -2.432 -3.105 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.496 -0.731 -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 0.915 -1.617 -3.386 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.127 -3.022 1.316 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.112 -2.126 -2.306 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.191 -2.826 0.029 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 -1.979 -5.456 1.020 1.00 0.00 C ATOM 111 O GLY A 7 -1.474 -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 -3.580 -4.520 2.122 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.071 -5.180 0.575 1.00 0.00 H new ATOM 115 N LEU A 8 -1.479 -5.622 -0.198 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 -5.500 -0.039 1.00 0.00 C ATOM 118 O LEU A 8 1.653 -5.008 -0.918 1.00 0.00 O ATOM 119 CB LEU A 8 -0.202 -6.922 -1.836 1.00 0.00 C ATOM 120 CG LEU A 8 -1.552 -7.219 -2.492 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 -2.875 1.00 0.00 C ATOM 0 H LEU A 8 -1.901 -5.248 -1.048 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.225 -7.246 0.245 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.332 -6.205 -2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.386 -7.840 -1.830 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.337 -7.017 -1.764 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.762 -6.528 -4.134 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.791 -5.259 -3.351 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.009 -6.442 -4.426 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.632 -8.879 -3.339 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.870 -8.949 -3.578 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.566 -9.311 -1.981 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