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+ -154:sc= -0.0894 (180deg=-0.669) 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 6.686 -4.585 -0.251 1.00 0.00 N ATOM 8 CA LEU A 1 7.155 -5.854 0.295 1.00 0.00 C ATOM 9 C LEU A 1 5.976 -6.686 0.790 1.00 0.00 C ATOM 10 O LEU A 1 5.920 -7.896 0.567 1.00 0.00 O ATOM 11 CB LEU A 1 8.121 -5.597 1.456 1.00 0.00 C ATOM 12 CG LEU A 1 9.423 -4.967 0.936 1.00 0.00 C ATOM 13 CD1 LEU A 1 10.226 -4.433 2.127 1.00 0.00 C ATOM 14 CD2 LEU A 1 10.266 -6.010 0.176 1.00 0.00 C ATOM 0 H1 LEU A 1 7.370 -4.235 -0.952 1.00 0.00 H new ATOM 0 H2 LEU A 1 5.762 -4.724 -0.708 1.00 0.00 H new ATOM 0 H3 LEU A 1 6.591 -3.890 0.517 1.00 0.00 H new ATOM 0 HA LEU A 1 7.671 -6.402 -0.493 1.00 0.00 H new ATOM 0 HB2 LEU A 1 7.655 -4.935 2.186 1.00 0.00 H new ATOM 0 HB3 LEU A 1 8.341 -6.533 1.969 1.00 0.00 H new ATOM 0 HG LEU A 1 9.177 -4.155 0.251 1.00 0.00 H new ATOM 0 HD11 LEU A 1 11.152 -3.984 1.769 1.00 0.00 H new ATOM 0 HD12 LEU A 1 9.638 -3.682 2.655 1.00 0.00 H new ATOM 0 HD13 LEU A 1 10.459 -5.253 2.806 1.00 0.00 H new ATOM 0 HD21 LEU A 1 11.183 -5.544 -0.184 1.00 0.00 H new ATOM 0 HD22 LEU A 1 10.516 -6.833 0.845 1.00 0.00 H new ATOM 0 HD23 LEU A 1 9.696 -6.391 -0.671 1.00 0.00 H new ATOM 26 N GLY A 2 5.035 -6.029 1.460 1.00 0.00 N ATOM 27 CA GLY A 2 3.859 -6.716 1.981 1.00 0.00 C ATOM 28 C GLY A 2 2.786 -5.716 2.397 1.00 0.00 C ATOM 29 O GLY A 2 2.430 -5.625 3.571 1.00 0.00 O ATOM 0 H GLY A 2 5.063 -5.028 1.654 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.460 -7.389 1.222 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.141 -7.330 2.836 1.00 0.00 H new ATOM 33 N LEU A 3 2.274 -4.963 1.426 1.00 0.00 N ATOM 34 CA LEU A 3 1.244 -3.967 1.705 1.00 0.00 C ATOM 35 C LEU A 3 1.662 -3.075 2.873 1.00 0.00 C ATOM 36 O LEU A 3 0.870 -2.278 3.369 1.00 0.00 O ATOM 37 CB LEU A 3 -0.074 -4.666 2.050 1.00 0.00 C ATOM 38 CG LEU A 3 -0.609 -5.425 0.827 1.00 0.00 C ATOM 39 CD1 LEU A 3 -1.794 -6.296 1.258 1.00 0.00 C ATOM 40 CD2 LEU A 3 -1.063 -4.438 -0.269 1.00 0.00 C ATOM 0 H LEU A 3 2.553 -5.023 0.447 1.00 0.00 H new ATOM 0 HA LEU A 3 1.112 -3.349 0.817 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.079 -5.358 2.878 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.808 -3.931 2.380 1.00 0.00 H new ATOM 0 HG LEU A 3 0.186 -6.050 0.421 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.180 -6.838 0.395 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.466 -7.007 2.016 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -2.580 -5.663 1.670 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.439 -4.995 -1.127 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -1.854 -3.798 0.123 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -0.218 -3.823 -0.578 1.00 0.00 H new ATOM 52 N LEU A 4 2.913 -3.206 3.305 1.00 0.00 N ATOM 53 CA LEU A 4 3.407 -2.392 4.409 1.00 0.00 C ATOM 54 C LEU A 4 3.387 -0.919 4.014 1.00 0.00 C ATOM 55 O LEU A 4 2.964 -0.062 4.790 1.00 0.00 O ATOM 56 CB LEU A 4 4.834 -2.818 4.772 1.00 0.00 C ATOM 57 CG LEU A 4 5.387 -1.950 5.914 1.00 0.00 C ATOM 58 CD1 LEU A 4 4.473 -2.039 7.146 1.00 0.00 C ATOM 59 CD2 LEU A 4 6.791 -2.447 6.277 1.00 0.00 C ATOM 0 H LEU A 4 3.593 -3.858 2.914 1.00 0.00 H new ATOM 0 HA LEU A 4 2.763 -2.536 5.276 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.841 -3.867 5.070 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.478 -2.730 3.897 1.00 0.00 H new ATOM 0 HG LEU A 4 5.429 -0.910 5.589 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.879 -1.419 7.945 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.475 -1.687 6.885 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.416 -3.074 7.483 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.194 -1.839 7.087 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.737 -3.488 6.597 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.441 -2.369 5.406 1.00 0.00 H new ATOM 71 N SER A 5 3.840 -0.641 2.797 1.00 0.00 N ATOM 72 CA SER A 5 3.869 0.726 2.289 1.00 0.00 C ATOM 73 C SER A 5 2.457 1.215 1.986 1.00 0.00 C ATOM 74 O SER A 5 2.216 2.417 1.880 1.00 0.00 O ATOM 75 CB SER A 5 4.716 0.789 1.018 1.00 0.00 C ATOM 76 OG SER A 5 4.184 -0.108 0.053 1.00 0.00 O ATOM 0 H SER A 5 4.192 -1.342 2.145 1.00 0.00 H new ATOM 0 HA SER A 5 4.307 1.369 3.052 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.723 1.805 0.622 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.750 0.527 1.243 1.00 0.00 H new ATOM 0 HG SER A 5 4.724 -0.068 -0.764 1.00 0.00 H new ATOM 82 N TYR A 6 1.529 0.274 1.840 1.00 0.00 N ATOM 83 CA TYR A 6 0.145 0.620 1.540 1.00 0.00 C ATOM 84 C TYR A 6 -0.433 1.489 2.651 1.00 0.00 C ATOM 85 O TYR A 6 -1.081 2.503 2.388 1.00 0.00 O ATOM 86 CB TYR A 6 -0.693 -0.653 1.401 1.00 0.00 C ATOM 87 CG TYR A 6 -2.024 -0.320 0.777 1.00 0.00 C ATOM 88 CD1 TYR A 6 -3.095 0.089 1.581 1.00 0.00 C ATOM 89 CD2 TYR A 6 -2.189 -0.428 -0.608 1.00 0.00 C ATOM 90 CE1 TYR A 6 -4.331 0.393 0.996 1.00 0.00 C ATOM 91 CE2 TYR A 6 -3.422 -0.125 -1.192 1.00 0.00 C ATOM 92 CZ TYR A 6 -4.495 0.286 -0.391 1.00 0.00 C ATOM 93 OH TYR A 6 -5.712 0.584 -0.968 1.00 0.00 O ATOM 0 H TYR A 6 1.709 -0.727 1.924 1.00 0.00 H new ATOM 0 HA TYR A 6 0.120 1.175 0.602 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.165 -1.382 0.787 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.843 -1.110 2.379 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -2.968 0.170 2.650 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -1.363 -0.746 -1.227 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.158 0.710 1.615 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -3.548 -0.208 -2.261 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.653 0.459 -1.938 1.00 0.00 H new ATOM 103 N GLY A 7 -0.192 1.083 3.894 1.00 0.00 N ATOM 104 CA GLY A 7 -0.691 1.832 5.042 1.00 0.00 C ATOM 105 C GLY A 7 -0.078 3.227 5.085 1.00 0.00 C ATOM 106 O GLY A 7 -0.744 4.198 5.446 1.00 0.00 O ATOM 0 H GLY A 7 0.341 0.246 4.131 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.777 1.908 4.988 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.454 1.297 5.962 1.00 0.00 H new ATOM 110 N ALA A 8 1.193 3.320 4.710 1.00 0.00 N ATOM 111 CA ALA A 8 1.888 4.603 4.706 1.00 0.00 C ATOM 112 C ALA A 8 1.737 5.301 6.053 1.00 0.00 C ATOM 113 O ALA A 8 2.030 6.490 6.181 1.00 0.00 O ATOM 114 CB ALA A 8 1.324 5.496 3.600 1.00 0.00 C ATOM 0 H ALA A 8 1.760 2.528 4.407 1.00 0.00 H new ATOM 0 HA ALA A 8 2.947 4.421 4.523 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.847 6.452 3.602 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.461 5.010 2.634 1.00 0.00 H new ATOM 0 HB3 ALA A 8 0.261 5.663 3.774 1.00 0.00 H new ATOM 120 N GLY A 9 1.281 4.556 7.057 1.00 0.00 N ATOM 121 CA GLY A 9 1.098 5.115 8.394 1.00 0.00 C ATOM 122 C GLY A 9 0.025 4.353 9.162 1.00 0.00 C ATOM 123 O GLY A 9 0.079 4.256 10.388 1.00 0.00 O ATOM 0 H GLY A 9 1.033 3.570 6.972 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.040 5.074 8.941 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.819 6.166 8.318 1.00 0.00 H new