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+ -126:sc= -0.161 (180deg=-0.682) 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 6.570 -4.490 -0.925 1.00 0.00 N ATOM 8 CA LEU A 1 5.859 -4.486 -2.198 1.00 0.00 C ATOM 9 C LEU A 1 4.377 -4.781 -1.987 1.00 0.00 C ATOM 10 O LEU A 1 3.821 -5.685 -2.610 1.00 0.00 O ATOM 11 CB LEU A 1 6.457 -5.545 -3.129 1.00 0.00 C ATOM 12 CG LEU A 1 7.889 -5.153 -3.528 1.00 0.00 C ATOM 13 CD1 LEU A 1 8.567 -6.354 -4.195 1.00 0.00 C ATOM 14 CD2 LEU A 1 7.872 -3.962 -4.508 1.00 0.00 C ATOM 0 H1 LEU A 1 7.089 -3.595 -0.814 1.00 0.00 H new ATOM 0 H2 LEU A 1 5.888 -4.593 -0.147 1.00 0.00 H new ATOM 0 H3 LEU A 1 7.241 -5.284 -0.905 1.00 0.00 H new ATOM 0 HA LEU A 1 5.963 -3.498 -2.647 1.00 0.00 H new ATOM 0 HB2 LEU A 1 6.463 -6.515 -2.632 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.838 -5.647 -4.021 1.00 0.00 H new ATOM 0 HG LEU A 1 8.440 -4.859 -2.634 1.00 0.00 H new ATOM 0 HD11 LEU A 1 9.584 -6.085 -4.482 1.00 0.00 H new ATOM 0 HD12 LEU A 1 8.596 -7.190 -3.496 1.00 0.00 H new ATOM 0 HD13 LEU A 1 8.004 -6.643 -5.083 1.00 0.00 H new ATOM 0 HD21 LEU A 1 8.895 -3.699 -4.779 1.00 0.00 H new ATOM 0 HD22 LEU A 1 7.318 -4.237 -5.406 1.00 0.00 H new ATOM 0 HD23 LEU A 1 7.391 -3.107 -4.033 1.00 0.00 H new ATOM 26 N GLY A 2 3.740 -4.010 -1.108 1.00 0.00 N ATOM 27 CA GLY A 2 2.317 -4.197 -0.826 1.00 0.00 C ATOM 28 C GLY A 2 1.988 -3.804 0.607 1.00 0.00 C ATOM 29 O GLY A 2 1.342 -2.786 0.852 1.00 0.00 O ATOM 0 H GLY A 2 4.182 -3.256 -0.582 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.724 -3.597 -1.516 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.043 -5.239 -0.993 1.00 0.00 H new ATOM 33 N LEU A 3 2.427 -4.631 1.546 1.00 0.00 N ATOM 34 CA LEU A 3 2.171 -4.382 2.956 1.00 0.00 C ATOM 35 C LEU A 3 2.839 -3.093 3.420 1.00 0.00 C ATOM 36 O LEU A 3 2.269 -2.347 4.214 1.00 0.00 O ATOM 37 CB LEU A 3 2.680 -5.553 3.798 1.00 0.00 C ATOM 38 CG LEU A 3 1.821 -6.801 3.537 1.00 0.00 C ATOM 39 CD1 LEU A 3 2.460 -8.000 4.246 1.00 0.00 C ATOM 40 CD2 LEU A 3 0.380 -6.586 4.053 1.00 0.00 C ATOM 0 H LEU A 3 2.961 -5.479 1.356 1.00 0.00 H new ATOM 0 HA LEU A 3 1.094 -4.278 3.086 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.722 -5.761 3.554 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.646 -5.293 4.856 1.00 0.00 H new ATOM 0 HG LEU A 3 1.773 -6.988 2.464 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.858 -8.891 4.067 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.466 -8.158 3.858 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.510 -7.805 5.317 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -0.213 -7.480 3.859 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.403 -6.391 5.125 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.067 -5.735 3.539 1.00 0.00 H new ATOM 52 N LEU A 4 4.052 -2.839 2.943 1.00 0.00 N ATOM 53 CA LEU A 4 4.770 -1.635 3.351 1.00 0.00 C ATOM 54 C LEU A 4 4.002 -0.382 2.938 1.00 0.00 C ATOM 55 O LEU A 4 3.806 0.526 3.746 1.00 0.00 O ATOM 56 CB LEU A 4 6.170 -1.623 2.720 1.00 0.00 C ATOM 57 CG LEU A 4 6.921 -0.334 3.091 1.00 0.00 C ATOM 58 CD1 LEU A 4 6.991 -0.176 4.618 1.00 0.00 C ATOM 59 CD2 LEU A 4 8.341 -0.402 2.518 1.00 0.00 C ATOM 0 H LEU A 4 4.552 -3.437 2.286 1.00 0.00 H new ATOM 0 HA LEU A 4 4.864 -1.639 4.437 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.736 -2.490 3.061 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.087 -1.702 1.636 1.00 0.00 H new ATOM 0 HG LEU A 4 6.390 0.523 2.675 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.526 0.741 4.865 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.981 -0.128 5.026 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.516 -1.029 5.048 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.882 0.509 2.776 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.861 -1.264 2.936 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.291 -0.499 1.433 1.00 0.00 H new ATOM 71 N SER A 5 3.560 -0.336 1.684 1.00 0.00 N ATOM 72 CA SER A 5 2.806 0.816 1.199 1.00 0.00 C ATOM 73 C SER A 5 1.460 0.905 1.911 1.00 0.00 C ATOM 74 O SER A 5 1.044 1.977 2.353 1.00 0.00 O ATOM 75 CB SER A 5 2.583 0.697 -0.310 1.00 0.00 C ATOM 76 OG SER A 5 1.885 1.845 -0.772 1.00 0.00 O ATOM 0 H SER A 5 3.708 -1.072 0.994 1.00 0.00 H new ATOM 0 HA SER A 5 3.378 1.720 1.408 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.540 0.607 -0.825 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.013 -0.205 -0.535 1.00 0.00 H new ATOM 0 HG SER A 5 1.741 1.773 -1.739 1.00 0.00 H new ATOM 82 N TYR A 6 0.794 -0.238 2.018 1.00 0.00 N ATOM 83 CA TYR A 6 -0.504 -0.315 2.677 1.00 0.00 C ATOM 84 C TYR A 6 -0.386 0.050 4.156 1.00 0.00 C ATOM 85 O TYR A 6 -1.203 0.802 4.689 1.00 0.00 O ATOM 86 CB TYR A 6 -1.061 -1.735 2.522 1.00 0.00 C ATOM 87 CG TYR A 6 -2.298 -1.912 3.375 1.00 0.00 C ATOM 88 CD1 TYR A 6 -3.490 -1.267 3.025 1.00 0.00 C ATOM 89 CD2 TYR A 6 -2.251 -2.724 4.516 1.00 0.00 C ATOM 90 CE1 TYR A 6 -4.633 -1.433 3.815 1.00 0.00 C ATOM 91 CE2 TYR A 6 -3.393 -2.891 5.306 1.00 0.00 C ATOM 92 CZ TYR A 6 -4.585 -2.245 4.956 1.00 0.00 C ATOM 93 OH TYR A 6 -5.713 -2.409 5.735 1.00 0.00 O ATOM 0 H TYR A 6 1.133 -1.129 1.655 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.183 0.398 2.211 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -1.302 -1.926 1.476 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.304 -2.463 2.813 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -3.528 -0.641 2.145 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.331 -3.222 4.786 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.553 -0.935 3.545 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.355 -3.517 6.185 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.508 -3.004 6.486 1.00 0.00 H new ATOM 103 N GLY A 7 0.632 -0.492 4.812 1.00 0.00 N ATOM 104 CA GLY A 7 0.851 -0.230 6.229 1.00 0.00 C ATOM 105 C GLY A 7 1.526 1.119 6.446 1.00 0.00 C ATOM 106 O GLY A 7 1.864 1.478 7.574 1.00 0.00 O ATOM 0 H GLY A 7 1.318 -1.115 4.386 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.103 -0.251 6.756 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.468 -1.021 6.656 1.00 0.00 H new ATOM 110 N ALA A 8 1.723 1.865 5.363 1.00 0.00 N ATOM 111 CA ALA A 8 2.362 3.172 5.460 1.00 0.00 C ATOM 112 C ALA A 8 1.542 4.099 6.353 1.00 0.00 C ATOM 113 O ALA A 8 2.093 4.855 7.152 1.00 0.00 O ATOM 114 CB ALA A 8 2.499 3.791 4.068 1.00 0.00 C ATOM 0 H ALA A 8 1.453 1.591 4.419 1.00 0.00 H new ATOM 0 HA ALA A 8 3.352 3.043 5.897 1.00 0.00 H new ATOM 0 HB1 ALA A 8 2.977 4.767 4.149 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.107 3.141 3.439 1.00 0.00 H new ATOM 0 HB3 ALA A 8 1.511 3.907 3.623 1.00 0.00 H new ATOM 120 N GLY A 9 0.218 4.029 6.213 1.00 0.00 N ATOM 121 CA GLY A 9 -0.686 4.859 7.011 1.00 0.00 C ATOM 122 C GLY A 9 -1.374 4.027 8.088 1.00 0.00 C ATOM 123 O GLY A 9 -1.370 4.390 9.265 1.00 0.00 O ATOM 0 H GLY A 9 -0.252 3.407 5.555 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.127 5.672 7.474 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.435 5.316 6.364 1.00 0.00 H new