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= -0.107 (180deg=-0.781) USER MOD Single : A 5 SER OG : rot 150:sc= -0.837 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 1 1.998 -3.803 -0.986 1.00 0.00 N ATOM 8 CA LEU A 1 2.483 -5.174 -1.063 1.00 0.00 C ATOM 9 C LEU A 1 2.955 -5.633 0.313 1.00 0.00 C ATOM 10 O LEU A 1 2.704 -6.766 0.724 1.00 0.00 O ATOM 11 CB LEU A 1 3.644 -5.263 -2.058 1.00 0.00 C ATOM 12 CG LEU A 1 3.135 -5.024 -3.488 1.00 0.00 C ATOM 13 CD1 LEU A 1 4.335 -4.797 -4.414 1.00 0.00 C ATOM 14 CD2 LEU A 1 2.325 -6.237 -3.990 1.00 0.00 C ATOM 0 H1 LEU A 1 1.329 -3.627 -1.762 1.00 0.00 H new ATOM 0 H2 LEU A 1 1.518 -3.655 -0.075 1.00 0.00 H new ATOM 0 H3 LEU A 1 2.800 -3.146 -1.066 1.00 0.00 H new ATOM 0 HA LEU A 1 1.671 -5.818 -1.401 1.00 0.00 H new ATOM 0 HB2 LEU A 1 4.406 -4.525 -1.807 1.00 0.00 H new ATOM 0 HB3 LEU A 1 4.116 -6.243 -1.991 1.00 0.00 H new ATOM 0 HG LEU A 1 2.485 -4.149 -3.489 1.00 0.00 H new ATOM 0 HD11 LEU A 1 3.982 -4.627 -5.431 1.00 0.00 H new ATOM 0 HD12 LEU A 1 4.897 -3.927 -4.074 1.00 0.00 H new ATOM 0 HD13 LEU A 1 4.980 -5.676 -4.396 1.00 0.00 H new ATOM 0 HD21 LEU A 1 1.974 -6.046 -5.004 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.958 -7.124 -3.986 1.00 0.00 H new ATOM 0 HD23 LEU A 1 1.469 -6.399 -3.335 1.00 0.00 H new ATOM 26 N GLY A 2 3.636 -4.736 1.019 1.00 0.00 N ATOM 27 CA GLY A 2 4.142 -5.043 2.350 1.00 0.00 C ATOM 28 C GLY A 2 5.189 -4.018 2.774 1.00 0.00 C ATOM 29 O GLY A 2 5.182 -3.537 3.908 1.00 0.00 O ATOM 0 H GLY A 2 3.849 -3.794 0.692 1.00 0.00 H new ATOM 0 HA2 GLY A 2 3.320 -5.049 3.066 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.578 -6.042 2.358 1.00 0.00 H new ATOM 33 N LEU A 3 6.084 -3.684 1.846 1.00 0.00 N ATOM 34 CA LEU A 3 7.145 -2.707 2.105 1.00 0.00 C ATOM 35 C LEU A 3 6.945 -1.474 1.230 1.00 0.00 C ATOM 36 O LEU A 3 7.634 -0.467 1.390 1.00 0.00 O ATOM 37 CB LEU A 3 8.510 -3.329 1.800 1.00 0.00 C ATOM 38 CG LEU A 3 8.752 -4.545 2.705 1.00 0.00 C ATOM 39 CD1 LEU A 3 10.056 -5.231 2.287 1.00 0.00 C ATOM 40 CD2 LEU A 3 8.851 -4.102 4.178 1.00 0.00 C ATOM 0 H LEU A 3 6.097 -4.076 0.904 1.00 0.00 H new ATOM 0 HA LEU A 3 7.105 -2.415 3.154 1.00 0.00 H new ATOM 0 HB2 LEU A 3 8.555 -3.631 0.754 1.00 0.00 H new ATOM 0 HB3 LEU A 3 9.297 -2.590 1.953 1.00 0.00 H new ATOM 0 HG LEU A 3 7.918 -5.240 2.603 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.233 -6.096 2.926 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.980 -5.556 1.250 1.00 0.00 H new ATOM 0 HD13 LEU A 3 10.884 -4.530 2.387 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.023 -4.974 4.809 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.679 -3.402 4.293 1.00 0.00 H new ATOM 0 HD23 LEU A 3 7.922 -3.616 4.475 1.00 0.00 H new ATOM 52 N LEU A 4 5.998 -1.566 0.303 1.00 0.00 N ATOM 53 CA LEU A 4 5.713 -0.455 -0.596 1.00 0.00 C ATOM 54 C LEU A 4 5.243 0.757 0.197 1.00 0.00 C ATOM 55 O LEU A 4 5.712 1.875 -0.018 1.00 0.00 O ATOM 56 CB LEU A 4 4.625 -0.880 -1.588 1.00 0.00 C ATOM 57 CG LEU A 4 4.367 0.238 -2.618 1.00 0.00 C ATOM 58 CD1 LEU A 4 3.685 -0.362 -3.853 1.00 0.00 C ATOM 59 CD2 LEU A 4 3.483 1.362 -2.017 1.00 0.00 C ATOM 0 H LEU A 4 5.419 -2.392 0.155 1.00 0.00 H new ATOM 0 HA LEU A 4 6.621 -0.186 -1.137 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.929 -1.792 -2.101 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.704 -1.108 -1.051 1.00 0.00 H new ATOM 0 HG LEU A 4 5.323 0.680 -2.900 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.500 0.424 -4.585 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.331 -1.122 -4.292 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.738 -0.816 -3.561 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.319 2.136 -2.767 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.524 0.945 -1.709 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.984 1.796 -1.152 1.00 0.00 H new ATOM 71 N SER A 5 4.317 0.522 1.124 1.00 0.00 N ATOM 72 CA SER A 5 3.774 1.593 1.962 1.00 0.00 C ATOM 73 C SER A 5 4.043 1.311 3.434 1.00 0.00 C ATOM 74 O SER A 5 4.252 2.231 4.224 1.00 0.00 O ATOM 75 CB SER A 5 2.268 1.695 1.741 1.00 0.00 C ATOM 76 OG SER A 5 1.719 2.647 2.643 1.00 0.00 O ATOM 0 H SER A 5 3.926 -0.400 1.315 1.00 0.00 H new ATOM 0 HA SER A 5 4.259 2.530 1.687 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.060 1.991 0.713 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.801 0.722 1.894 1.00 0.00 H new ATOM 0 HG SER A 5 0.933 3.068 2.236 1.00 0.00 H new ATOM 82 N TYR A 6 4.027 0.032 3.796 1.00 0.00 N ATOM 83 CA TYR A 6 4.256 -0.358 5.177 1.00 0.00 C ATOM 84 C TYR A 6 3.288 0.379 6.096 1.00 0.00 C ATOM 85 O TYR A 6 3.389 0.297 7.320 1.00 0.00 O ATOM 86 CB TYR A 6 5.696 -0.035 5.566 1.00 0.00 C ATOM 87 CG TYR A 6 6.020 -0.675 6.893 1.00 0.00 C ATOM 88 CD1 TYR A 6 6.444 -2.008 6.939 1.00 0.00 C ATOM 89 CD2 TYR A 6 5.895 0.061 8.077 1.00 0.00 C ATOM 90 CE1 TYR A 6 6.748 -2.604 8.170 1.00 0.00 C ATOM 91 CE2 TYR A 6 6.197 -0.534 9.307 1.00 0.00 C ATOM 92 CZ TYR A 6 6.623 -1.867 9.353 1.00 0.00 C ATOM 93 OH TYR A 6 6.920 -2.454 10.567 1.00 0.00 O ATOM 0 H TYR A 6 3.859 -0.744 3.156 1.00 0.00 H new ATOM 0 HA TYR A 6 4.088 -1.430 5.280 1.00 0.00 H new ATOM 0 HB2 TYR A 6 6.380 -0.399 4.799 1.00 0.00 H new ATOM 0 HB3 TYR A 6 5.832 1.045 5.629 1.00 0.00 H new ATOM 0 HD1 TYR A 6 6.537 -2.577 6.026 1.00 0.00 H new ATOM 0 HD2 TYR A 6 5.565 1.089 8.041 1.00 0.00 H new ATOM 0 HE1 TYR A 6 7.079 -3.632 8.206 1.00 0.00 H new ATOM 0 HE2 TYR A 6 6.102 0.035 10.220 1.00 0.00 H new ATOM 0 HH TYR A 6 6.781 -1.804 11.287 1.00 0.00 H new ATOM 103 N GLY A 7 2.347 1.099 5.490 1.00 0.00 N ATOM 104 CA GLY A 7 1.357 1.852 6.248 1.00 0.00 C ATOM 105 C GLY A 7 0.141 2.179 5.383 1.00 0.00 C ATOM 106 O GLY A 7 -0.638 3.076 5.706 1.00 0.00 O ATOM 0 H GLY A 7 2.251 1.175 4.477 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.044 1.276 7.119 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.803 2.775 6.620 1.00 0.00 H new ATOM 110 N ALA A 8 -0.016 1.449 4.279 1.00 0.00 N ATOM 111 CA ALA A 8 -1.141 1.678 3.377 1.00 0.00 C ATOM 112 C ALA A 8 -2.462 1.359 4.078 1.00 0.00 C ATOM 113 O ALA A 8 -3.536 1.681 3.569 1.00 0.00 O ATOM 114 CB ALA A 8 -0.985 0.803 2.122 1.00 0.00 C ATOM 0 H ALA A 8 0.615 0.702 3.991 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.150 2.728 3.085 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.826 0.976 1.451 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.056 1.059 1.613 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.962 -0.248 2.411 1.00 0.00 H new ATOM 120 N GLY A 9 -2.378 0.725 5.241 1.00 0.00 N ATOM 121 CA GLY A 9 -3.579 0.374 5.989 1.00 0.00 C ATOM 122 C GLY A 9 -3.245 -0.493 7.197 1.00 0.00 C ATOM 123 O GLY A 9 -3.985 -0.517 8.180 1.00 0.00 O ATOM 0 H GLY A 9 -1.502 0.446 5.683 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.083 1.282 6.319 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.273 -0.157 5.338 1.00 0.00 H new