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+ -156:sc= -0.071 (180deg=-0.775) 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 3.929 -4.971 -3.885 1.00 0.00 N ATOM 8 CA LEU A 1 2.866 -4.122 -4.405 1.00 0.00 C ATOM 9 C LEU A 1 2.912 -2.756 -3.733 1.00 0.00 C ATOM 10 O LEU A 1 2.684 -1.728 -4.370 1.00 0.00 O ATOM 11 CB LEU A 1 1.503 -4.773 -4.148 1.00 0.00 C ATOM 12 CG LEU A 1 1.346 -6.032 -5.013 1.00 0.00 C ATOM 13 CD1 LEU A 1 0.120 -6.817 -4.533 1.00 0.00 C ATOM 14 CD2 LEU A 1 1.169 -5.655 -6.499 1.00 0.00 C ATOM 0 H1 LEU A 1 4.160 -5.706 -4.584 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.774 -4.394 -3.697 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.614 -5.421 -3.002 1.00 0.00 H new ATOM 0 HA LEU A 1 3.010 -3.999 -5.478 1.00 0.00 H new ATOM 0 HB2 LEU A 1 1.409 -5.033 -3.094 1.00 0.00 H new ATOM 0 HB3 LEU A 1 0.705 -4.065 -4.374 1.00 0.00 H new ATOM 0 HG LEU A 1 2.244 -6.642 -4.917 1.00 0.00 H new ATOM 0 HD11 LEU A 1 0.001 -7.713 -5.142 1.00 0.00 H new ATOM 0 HD12 LEU A 1 0.256 -7.102 -3.490 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -0.770 -6.194 -4.625 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.060 -6.562 -7.094 1.00 0.00 H new ATOM 0 HD22 LEU A 1 0.279 -5.036 -6.614 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.043 -5.100 -6.840 1.00 0.00 H new ATOM 26 N GLY A 2 3.197 -2.759 -2.431 1.00 0.00 N ATOM 27 CA GLY A 2 3.262 -1.521 -1.657 1.00 0.00 C ATOM 28 C GLY A 2 1.970 -1.327 -0.882 1.00 0.00 C ATOM 29 O GLY A 2 1.795 -0.342 -0.165 1.00 0.00 O ATOM 0 H GLY A 2 3.386 -3.604 -1.891 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.107 -1.556 -0.969 1.00 0.00 H new ATOM 0 HA3 GLY A 2 3.428 -0.674 -2.323 1.00 0.00 H new ATOM 33 N LEU A 3 1.069 -2.291 -1.038 1.00 0.00 N ATOM 34 CA LEU A 3 -0.224 -2.255 -0.355 1.00 0.00 C ATOM 35 C LEU A 3 -0.155 -3.043 0.947 1.00 0.00 C ATOM 36 O LEU A 3 -1.146 -3.156 1.668 1.00 0.00 O ATOM 37 CB LEU A 3 -1.306 -2.854 -1.255 1.00 0.00 C ATOM 38 CG LEU A 3 -1.453 -2.014 -2.531 1.00 0.00 C ATOM 39 CD1 LEU A 3 -2.418 -2.721 -3.488 1.00 0.00 C ATOM 40 CD2 LEU A 3 -1.993 -0.610 -2.190 1.00 0.00 C ATOM 0 H LEU A 3 1.208 -3.109 -1.632 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.471 -1.217 -0.132 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -1.048 -3.881 -1.514 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -2.256 -2.889 -0.722 1.00 0.00 H new ATOM 0 HG LEU A 3 -0.477 -1.905 -3.003 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -2.527 -2.130 -4.397 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -2.024 -3.705 -3.741 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -3.390 -2.832 -3.008 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.092 -0.026 -3.105 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -2.968 -0.702 -1.711 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.301 -0.109 -1.513 1.00 0.00 H new ATOM 52 N LEU A 4 1.024 -3.595 1.240 1.00 0.00 N ATOM 53 CA LEU A 4 1.226 -4.380 2.461 1.00 0.00 C ATOM 54 C LEU A 4 2.006 -3.557 3.491 1.00 0.00 C ATOM 55 O LEU A 4 1.748 -3.632 4.691 1.00 0.00 O ATOM 56 CB LEU A 4 2.000 -5.668 2.108 1.00 0.00 C ATOM 57 CG LEU A 4 1.626 -6.829 3.056 1.00 0.00 C ATOM 58 CD1 LEU A 4 1.775 -6.392 4.516 1.00 0.00 C ATOM 59 CD2 LEU A 4 0.176 -7.298 2.797 1.00 0.00 C ATOM 0 H LEU A 4 1.852 -3.514 0.650 1.00 0.00 H new ATOM 0 HA LEU A 4 0.260 -4.644 2.892 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.784 -5.953 1.078 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.072 -5.478 2.168 1.00 0.00 H new ATOM 0 HG LEU A 4 2.304 -7.660 2.861 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.508 -7.220 5.173 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.808 -6.098 4.704 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.115 -5.547 4.712 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -0.068 -8.116 3.475 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -0.511 -6.469 2.967 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.083 -7.640 1.766 1.00 0.00 H new ATOM 71 N SER A 5 2.970 -2.777 3.006 1.00 0.00 N ATOM 72 CA SER A 5 3.795 -1.951 3.884 1.00 0.00 C ATOM 73 C SER A 5 3.093 -0.644 4.248 1.00 0.00 C ATOM 74 O SER A 5 3.590 0.129 5.067 1.00 0.00 O ATOM 75 CB SER A 5 5.124 -1.635 3.197 1.00 0.00 C ATOM 76 OG SER A 5 5.829 -2.846 2.961 1.00 0.00 O ATOM 0 H SER A 5 3.198 -2.700 2.015 1.00 0.00 H new ATOM 0 HA SER A 5 3.970 -2.512 4.802 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.946 -1.115 2.256 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.720 -0.969 3.821 1.00 0.00 H new ATOM 0 HG SER A 5 6.681 -2.648 2.519 1.00 0.00 H new ATOM 82 N TYR A 6 1.947 -0.395 3.626 1.00 0.00 N ATOM 83 CA TYR A 6 1.200 0.833 3.888 1.00 0.00 C ATOM 84 C TYR A 6 0.791 0.935 5.360 1.00 0.00 C ATOM 85 O TYR A 6 0.963 1.980 5.988 1.00 0.00 O ATOM 86 CB TYR A 6 -0.046 0.887 2.991 1.00 0.00 C ATOM 87 CG TYR A 6 -1.129 -0.023 3.540 1.00 0.00 C ATOM 88 CD1 TYR A 6 -0.922 -1.405 3.587 1.00 0.00 C ATOM 89 CD2 TYR A 6 -2.338 0.519 4.000 1.00 0.00 C ATOM 90 CE1 TYR A 6 -1.919 -2.248 4.094 1.00 0.00 C ATOM 91 CE2 TYR A 6 -3.335 -0.323 4.506 1.00 0.00 C ATOM 92 CZ TYR A 6 -3.126 -1.707 4.554 1.00 0.00 C ATOM 93 OH TYR A 6 -4.108 -2.536 5.053 1.00 0.00 O ATOM 0 H TYR A 6 1.517 -1.019 2.943 1.00 0.00 H new ATOM 0 HA TYR A 6 1.849 1.679 3.661 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -0.416 1.910 2.933 1.00 0.00 H new ATOM 0 HB3 TYR A 6 0.214 0.584 1.977 1.00 0.00 H new ATOM 0 HD1 TYR A 6 0.008 -1.823 3.232 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -2.500 1.586 3.964 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -1.757 -3.315 4.130 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -4.266 0.095 4.860 1.00 0.00 H new ATOM 0 HH TYR A 6 -4.880 -1.999 5.330 1.00 0.00 H new ATOM 103 N GLY A 7 0.233 -0.152 5.899 1.00 0.00 N ATOM 104 CA GLY A 7 -0.220 -0.175 7.294 1.00 0.00 C ATOM 105 C GLY A 7 0.560 -1.187 8.128 1.00 0.00 C ATOM 106 O GLY A 7 0.102 -1.604 9.192 1.00 0.00 O ATOM 0 H GLY A 7 0.084 -1.025 5.394 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.107 0.818 7.729 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.282 -0.419 7.327 1.00 0.00 H new ATOM 110 N ALA A 8 1.734 -1.583 7.650 1.00 0.00 N ATOM 111 CA ALA A 8 2.548 -2.548 8.381 1.00 0.00 C ATOM 112 C ALA A 8 3.123 -1.921 9.647 1.00 0.00 C ATOM 113 O ALA A 8 4.325 -1.669 9.735 1.00 0.00 O ATOM 114 CB ALA A 8 3.692 -3.050 7.500 1.00 0.00 C ATOM 0 H ALA A 8 2.139 -1.257 6.773 1.00 0.00 H new ATOM 0 HA ALA A 8 1.909 -3.386 8.660 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.292 -3.769 8.057 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.283 -3.530 6.611 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.318 -2.209 7.202 1.00 0.00 H new ATOM 120 N GLY A 9 2.258 -1.676 10.624 1.00 0.00 N ATOM 121 CA GLY A 9 2.691 -1.082 11.885 1.00 0.00 C ATOM 122 C GLY A 9 2.842 0.426 11.753 1.00 0.00 C ATOM 123 O GLY A 9 3.162 1.120 12.717 1.00 0.00 O ATOM 0 H GLY A 9 1.260 -1.877 10.570 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.967 -1.312 12.667 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.641 -1.521 12.191 1.00 0.00 H new