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+ -155:sc= -0.0511 (180deg=-0.823) 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 3.359 -8.491 1.417 1.00 0.00 N ATOM 8 CA LEU A 1 2.827 -8.012 0.149 1.00 0.00 C ATOM 9 C LEU A 1 3.686 -6.868 -0.376 1.00 0.00 C ATOM 10 O LEU A 1 3.934 -6.762 -1.577 1.00 0.00 O ATOM 11 CB LEU A 1 1.386 -7.530 0.331 1.00 0.00 C ATOM 12 CG LEU A 1 0.469 -8.724 0.643 1.00 0.00 C ATOM 13 CD1 LEU A 1 -0.913 -8.202 1.051 1.00 0.00 C ATOM 14 CD2 LEU A 1 0.336 -9.645 -0.589 1.00 0.00 C ATOM 0 H1 LEU A 1 3.074 -9.481 1.562 1.00 0.00 H new ATOM 0 H2 LEU A 1 4.397 -8.428 1.404 1.00 0.00 H new ATOM 0 H3 LEU A 1 2.987 -7.907 2.193 1.00 0.00 H new ATOM 0 HA LEU A 1 2.841 -8.832 -0.569 1.00 0.00 H new ATOM 0 HB2 LEU A 1 1.337 -6.802 1.140 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.045 -7.025 -0.573 1.00 0.00 H new ATOM 0 HG LEU A 1 0.904 -9.302 1.459 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -1.569 -9.044 1.274 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -0.818 -7.572 1.936 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -1.337 -7.618 0.234 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -0.317 -10.484 -0.347 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -0.089 -9.082 -1.420 1.00 0.00 H new ATOM 0 HD23 LEU A 1 1.320 -10.020 -0.871 1.00 0.00 H new ATOM 26 N GLY A 2 4.133 -6.008 0.537 1.00 0.00 N ATOM 27 CA GLY A 2 4.963 -4.859 0.174 1.00 0.00 C ATOM 28 C GLY A 2 4.122 -3.596 0.106 1.00 0.00 C ATOM 29 O GLY A 2 4.620 -2.516 -0.210 1.00 0.00 O ATOM 0 H GLY A 2 3.935 -6.084 1.535 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.760 -4.733 0.906 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.440 -5.038 -0.790 1.00 0.00 H new ATOM 33 N LEU A 3 2.841 -3.746 0.410 1.00 0.00 N ATOM 34 CA LEU A 3 1.914 -2.616 0.390 1.00 0.00 C ATOM 35 C LEU A 3 1.896 -1.922 1.748 1.00 0.00 C ATOM 36 O LEU A 3 1.353 -0.826 1.890 1.00 0.00 O ATOM 37 CB LEU A 3 0.506 -3.109 0.049 1.00 0.00 C ATOM 38 CG LEU A 3 0.508 -3.794 -1.324 1.00 0.00 C ATOM 39 CD1 LEU A 3 -0.881 -4.382 -1.593 1.00 0.00 C ATOM 40 CD2 LEU A 3 0.860 -2.778 -2.427 1.00 0.00 C ATOM 0 H LEU A 3 2.417 -4.636 0.673 1.00 0.00 H new ATOM 0 HA LEU A 3 2.245 -1.905 -0.367 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.161 -3.807 0.812 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.191 -2.271 0.045 1.00 0.00 H new ATOM 0 HG LEU A 3 1.255 -4.588 -1.328 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.887 -4.870 -2.567 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -1.123 -5.111 -0.820 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -1.622 -3.583 -1.583 1.00 0.00 H new ATOM 0 HD21 LEU A 3 0.858 -3.277 -3.396 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.123 -1.975 -2.431 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.849 -2.361 -2.236 1.00 0.00 H new ATOM 52 N LEU A 4 2.497 -2.567 2.743 1.00 0.00 N ATOM 53 CA LEU A 4 2.550 -2.003 4.087 1.00 0.00 C ATOM 54 C LEU A 4 3.345 -0.701 4.084 1.00 0.00 C ATOM 55 O LEU A 4 2.975 0.266 4.749 1.00 0.00 O ATOM 56 CB LEU A 4 3.204 -3.007 5.047 1.00 0.00 C ATOM 57 CG LEU A 4 2.208 -4.121 5.410 1.00 0.00 C ATOM 58 CD1 LEU A 4 2.963 -5.252 6.119 1.00 0.00 C ATOM 59 CD2 LEU A 4 1.091 -3.582 6.334 1.00 0.00 C ATOM 0 H LEU A 4 2.951 -3.475 2.645 1.00 0.00 H new ATOM 0 HA LEU A 4 1.533 -1.794 4.420 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.091 -3.439 4.584 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.534 -2.495 5.951 1.00 0.00 H new ATOM 0 HG LEU A 4 1.745 -4.493 4.496 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.265 -6.047 6.381 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.732 -5.648 5.456 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.429 -4.866 7.025 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.399 -4.388 6.577 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.533 -3.195 7.252 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.552 -2.782 5.825 1.00 0.00 H new ATOM 71 N SER A 5 4.442 -0.690 3.334 1.00 0.00 N ATOM 72 CA SER A 5 5.292 0.491 3.251 1.00 0.00 C ATOM 73 C SER A 5 4.526 1.675 2.673 1.00 0.00 C ATOM 74 O SER A 5 4.665 2.805 3.145 1.00 0.00 O ATOM 75 CB SER A 5 6.515 0.194 2.385 1.00 0.00 C ATOM 76 OG SER A 5 7.355 1.342 2.348 1.00 0.00 O ATOM 0 H SER A 5 4.762 -1.482 2.777 1.00 0.00 H new ATOM 0 HA SER A 5 5.616 0.749 4.259 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.062 -0.658 2.788 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.204 -0.076 1.376 1.00 0.00 H new ATOM 0 HG SER A 5 8.141 1.154 1.794 1.00 0.00 H new ATOM 82 N TYR A 6 3.719 1.413 1.654 1.00 0.00 N ATOM 83 CA TYR A 6 2.936 2.468 1.022 1.00 0.00 C ATOM 84 C TYR A 6 2.014 3.132 2.045 1.00 0.00 C ATOM 85 O TYR A 6 1.268 4.053 1.713 1.00 0.00 O ATOM 86 CB TYR A 6 2.105 1.880 -0.128 1.00 0.00 C ATOM 87 CG TYR A 6 2.985 1.681 -1.344 1.00 0.00 C ATOM 88 CD1 TYR A 6 3.877 0.604 -1.393 1.00 0.00 C ATOM 89 CD2 TYR A 6 2.905 2.574 -2.419 1.00 0.00 C ATOM 90 CE1 TYR A 6 4.691 0.421 -2.516 1.00 0.00 C ATOM 91 CE2 TYR A 6 3.720 2.392 -3.543 1.00 0.00 C ATOM 92 CZ TYR A 6 4.615 1.317 -3.590 1.00 0.00 C ATOM 93 OH TYR A 6 5.420 1.137 -4.697 1.00 0.00 O ATOM 0 H TYR A 6 3.589 0.486 1.249 1.00 0.00 H new ATOM 0 HA TYR A 6 3.616 3.221 0.625 1.00 0.00 H new ATOM 0 HB2 TYR A 6 1.668 0.929 0.176 1.00 0.00 H new ATOM 0 HB3 TYR A 6 1.278 2.548 -0.371 1.00 0.00 H new ATOM 0 HD1 TYR A 6 3.937 -0.086 -0.564 1.00 0.00 H new ATOM 0 HD2 TYR A 6 2.214 3.404 -2.381 1.00 0.00 H new ATOM 0 HE1 TYR A 6 5.378 -0.411 -2.555 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.658 3.080 -4.373 1.00 0.00 H new ATOM 0 HH TYR A 6 5.241 1.845 -5.350 1.00 0.00 H new ATOM 103 N GLY A 7 2.072 2.659 3.288 1.00 0.00 N ATOM 104 CA GLY A 7 1.239 3.221 4.345 1.00 0.00 C ATOM 105 C GLY A 7 -0.160 2.623 4.307 1.00 0.00 C ATOM 106 O GLY A 7 -1.144 3.304 4.593 1.00 0.00 O ATOM 0 H GLY A 7 2.681 1.896 3.585 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.696 3.027 5.316 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.180 4.303 4.231 1.00 0.00 H new ATOM 110 N ALA A 8 -0.246 1.345 3.953 1.00 0.00 N ATOM 111 CA ALA A 8 -1.540 0.675 3.889 1.00 0.00 C ATOM 112 C ALA A 8 -2.202 0.687 5.261 1.00 0.00 C ATOM 113 O ALA A 8 -3.415 0.857 5.379 1.00 0.00 O ATOM 114 CB ALA A 8 -1.369 -0.770 3.414 1.00 0.00 C ATOM 0 H ALA A 8 0.553 0.759 3.709 1.00 0.00 H new ATOM 0 HA ALA A 8 -2.172 1.209 3.179 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.343 -1.257 3.371 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.917 -0.776 2.422 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.725 -1.308 4.110 1.00 0.00 H new ATOM 120 N GLY A 9 -1.383 0.521 6.298 1.00 0.00 N ATOM 121 CA GLY A 9 -1.862 0.527 7.678 1.00 0.00 C ATOM 122 C GLY A 9 -1.076 1.545 8.489 1.00 0.00 C ATOM 123 O GLY A 9 -1.545 2.043 9.513 1.00 0.00 O ATOM 0 H GLY A 9 -0.377 0.380 6.207 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.924 0.770 7.703 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.751 -0.465 8.116 1.00 0.00 H new