USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 61 hydrogens (0 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 LEU N :NH3+ -169:sc= -0.802 (180deg=-0.918) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 1 1.156 -5.978 -2.750 1.00 0.00 N ATOM 8 CA LEU A 1 1.930 -6.542 -1.650 1.00 0.00 C ATOM 9 C LEU A 1 3.176 -5.704 -1.373 1.00 0.00 C ATOM 10 O LEU A 1 4.032 -6.092 -0.580 1.00 0.00 O ATOM 11 CB LEU A 1 2.341 -7.979 -1.987 1.00 0.00 C ATOM 12 CG LEU A 1 1.098 -8.876 -2.059 1.00 0.00 C ATOM 13 CD1 LEU A 1 1.491 -10.230 -2.659 1.00 0.00 C ATOM 14 CD2 LEU A 1 0.497 -9.088 -0.653 1.00 0.00 C ATOM 0 H1 LEU A 1 0.229 -6.448 -2.799 1.00 0.00 H new ATOM 0 H2 LEU A 1 1.020 -4.959 -2.592 1.00 0.00 H new ATOM 0 H3 LEU A 1 1.666 -6.124 -3.644 1.00 0.00 H new ATOM 0 HA LEU A 1 1.306 -6.539 -0.756 1.00 0.00 H new ATOM 0 HB2 LEU A 1 2.871 -8.001 -2.939 1.00 0.00 H new ATOM 0 HB3 LEU A 1 3.029 -8.356 -1.230 1.00 0.00 H new ATOM 0 HG LEU A 1 0.348 -8.393 -2.686 1.00 0.00 H new ATOM 0 HD11 LEU A 1 0.612 -10.873 -2.713 1.00 0.00 H new ATOM 0 HD12 LEU A 1 1.894 -10.081 -3.661 1.00 0.00 H new ATOM 0 HD13 LEU A 1 2.247 -10.701 -2.030 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -0.383 -9.727 -0.726 1.00 0.00 H new ATOM 0 HD22 LEU A 1 1.237 -9.563 -0.009 1.00 0.00 H new ATOM 0 HD23 LEU A 1 0.212 -8.125 -0.230 1.00 0.00 H new ATOM 26 N GLY A 2 3.266 -4.544 -2.026 1.00 0.00 N ATOM 27 CA GLY A 2 4.404 -3.639 -1.839 1.00 0.00 C ATOM 28 C GLY A 2 3.976 -2.408 -1.050 1.00 0.00 C ATOM 29 O GLY A 2 4.600 -2.046 -0.052 1.00 0.00 O ATOM 0 H GLY A 2 2.566 -4.209 -2.688 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.206 -4.156 -1.312 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.801 -3.338 -2.808 1.00 0.00 H new ATOM 33 N LEU A 3 2.901 -1.774 -1.505 1.00 0.00 N ATOM 34 CA LEU A 3 2.375 -0.586 -0.843 1.00 0.00 C ATOM 35 C LEU A 3 1.858 -0.941 0.547 1.00 0.00 C ATOM 36 O LEU A 3 1.914 -0.128 1.470 1.00 0.00 O ATOM 37 CB LEU A 3 1.235 0.015 -1.670 1.00 0.00 C ATOM 38 CG LEU A 3 1.692 0.223 -3.120 1.00 0.00 C ATOM 39 CD1 LEU A 3 0.520 0.760 -3.946 1.00 0.00 C ATOM 40 CD2 LEU A 3 2.854 1.228 -3.163 1.00 0.00 C ATOM 0 H LEU A 3 2.376 -2.063 -2.330 1.00 0.00 H new ATOM 0 HA LEU A 3 3.180 0.143 -0.751 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.368 -0.646 -1.644 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.924 0.966 -1.238 1.00 0.00 H new ATOM 0 HG LEU A 3 2.028 -0.728 -3.533 1.00 0.00 H new ATOM 0 HD11 LEU A 3 0.840 0.909 -4.977 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.301 0.044 -3.921 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.186 1.710 -3.529 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.173 1.371 -4.195 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.526 2.182 -2.749 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.688 0.845 -2.575 1.00 0.00 H new ATOM 52 N LEU A 4 1.344 -2.158 0.681 1.00 0.00 N ATOM 53 CA LEU A 4 0.802 -2.621 1.954 1.00 0.00 C ATOM 54 C LEU A 4 1.887 -2.627 3.030 1.00 0.00 C ATOM 55 O LEU A 4 1.629 -2.274 4.180 1.00 0.00 O ATOM 56 CB LEU A 4 0.228 -4.040 1.793 1.00 0.00 C ATOM 57 CG LEU A 4 -1.179 -3.991 1.166 1.00 0.00 C ATOM 58 CD1 LEU A 4 -2.212 -3.440 2.168 1.00 0.00 C ATOM 59 CD2 LEU A 4 -1.153 -3.113 -0.091 1.00 0.00 C ATOM 0 H LEU A 4 1.291 -2.841 -0.074 1.00 0.00 H new ATOM 0 HA LEU A 4 0.008 -1.939 2.260 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.890 -4.637 1.166 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.181 -4.531 2.765 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.472 -5.006 0.898 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.196 -3.416 1.700 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.244 -4.083 3.048 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.927 -2.431 2.466 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.149 -3.080 -0.532 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.841 -2.103 0.177 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -0.450 -3.531 -0.812 1.00 0.00 H new ATOM 71 N SER A 5 3.096 -3.034 2.655 1.00 0.00 N ATOM 72 CA SER A 5 4.195 -3.083 3.612 1.00 0.00 C ATOM 73 C SER A 5 4.412 -1.709 4.241 1.00 0.00 C ATOM 74 O SER A 5 4.572 -1.592 5.456 1.00 0.00 O ATOM 75 CB SER A 5 5.477 -3.531 2.913 1.00 0.00 C ATOM 76 OG SER A 5 5.317 -4.860 2.436 1.00 0.00 O ATOM 0 H SER A 5 3.337 -3.331 1.709 1.00 0.00 H new ATOM 0 HA SER A 5 3.941 -3.797 4.395 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.705 -2.861 2.084 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.318 -3.480 3.605 1.00 0.00 H new ATOM 0 HG SER A 5 6.139 -5.147 1.986 1.00 0.00 H new ATOM 82 N TYR A 6 4.402 -0.672 3.412 1.00 0.00 N ATOM 83 CA TYR A 6 4.585 0.688 3.909 1.00 0.00 C ATOM 84 C TYR A 6 3.390 1.111 4.758 1.00 0.00 C ATOM 85 O TYR A 6 3.548 1.753 5.797 1.00 0.00 O ATOM 86 CB TYR A 6 4.756 1.660 2.739 1.00 0.00 C ATOM 87 CG TYR A 6 6.085 1.407 2.067 1.00 0.00 C ATOM 88 CD1 TYR A 6 7.267 1.855 2.668 1.00 0.00 C ATOM 89 CD2 TYR A 6 6.136 0.722 0.845 1.00 0.00 C ATOM 90 CE1 TYR A 6 8.500 1.622 2.049 1.00 0.00 C ATOM 91 CE2 TYR A 6 7.370 0.490 0.225 1.00 0.00 C ATOM 92 CZ TYR A 6 8.552 0.940 0.827 1.00 0.00 C ATOM 93 OH TYR A 6 9.769 0.708 0.219 1.00 0.00 O ATOM 0 H TYR A 6 4.271 -0.744 2.403 1.00 0.00 H new ATOM 0 HA TYR A 6 5.483 0.710 4.527 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.944 1.532 2.023 1.00 0.00 H new ATOM 0 HB3 TYR A 6 4.706 2.689 3.096 1.00 0.00 H new ATOM 0 HD1 TYR A 6 7.227 2.381 3.610 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.225 0.374 0.382 1.00 0.00 H new ATOM 0 HE1 TYR A 6 9.411 1.968 2.514 1.00 0.00 H new ATOM 0 HE2 TYR A 6 7.410 -0.036 -0.717 1.00 0.00 H new ATOM 0 HH TYR A 6 9.628 0.222 -0.620 1.00 0.00 H new ATOM 103 N GLY A 7 2.193 0.747 4.305 1.00 0.00 N ATOM 104 CA GLY A 7 0.963 1.090 5.021 1.00 0.00 C ATOM 105 C GLY A 7 0.561 -0.026 5.981 1.00 0.00 C ATOM 106 O GLY A 7 -0.574 -0.069 6.457 1.00 0.00 O ATOM 0 H GLY A 7 2.047 0.215 3.447 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.107 2.017 5.575 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.159 1.267 4.306 1.00 0.00 H new ATOM 110 N ALA A 8 1.497 -0.927 6.259 1.00 0.00 N ATOM 111 CA ALA A 8 1.226 -2.042 7.161 1.00 0.00 C ATOM 112 C ALA A 8 0.813 -1.535 8.539 1.00 0.00 C ATOM 113 O ALA A 8 0.079 -2.209 9.261 1.00 0.00 O ATOM 114 CB ALA A 8 2.470 -2.921 7.294 1.00 0.00 C ATOM 0 H ALA A 8 2.443 -0.909 5.877 1.00 0.00 H new ATOM 0 HA ALA A 8 0.408 -2.628 6.743 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.259 -3.751 7.969 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.746 -3.311 6.314 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.293 -2.329 7.694 1.00 0.00 H new ATOM 120 N GLY A 9 1.289 -0.346 8.899 1.00 0.00 N ATOM 121 CA GLY A 9 0.959 0.235 10.198 1.00 0.00 C ATOM 122 C GLY A 9 1.140 1.748 10.183 1.00 0.00 C ATOM 123 O GLY A 9 0.607 2.432 9.310 1.00 0.00 O ATOM 0 H GLY A 9 1.898 0.229 8.317 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.071 -0.009 10.458 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.594 -0.203 10.968 1.00 0.00 H new