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= -0.0602 (180deg=-0.645) USER MOD Single : A 5 SER OG : rot -16:sc= 0.823 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N LEU A 1 2.942 -7.721 0.359 1.00 0.00 N ATOM 8 CA LEU A 1 3.637 -7.371 1.591 1.00 0.00 C ATOM 9 C LEU A 1 4.314 -6.010 1.455 1.00 0.00 C ATOM 10 O LEU A 1 4.282 -5.196 2.379 1.00 0.00 O ATOM 11 CB LEU A 1 4.688 -8.434 1.914 1.00 0.00 C ATOM 12 CG LEU A 1 4.004 -9.751 2.310 1.00 0.00 C ATOM 13 CD1 LEU A 1 5.060 -10.858 2.385 1.00 0.00 C ATOM 14 CD2 LEU A 1 3.302 -9.609 3.679 1.00 0.00 C ATOM 0 H1 LEU A 1 2.182 -8.399 0.570 1.00 0.00 H new ATOM 0 H2 LEU A 1 2.534 -6.864 -0.065 1.00 0.00 H new ATOM 0 H3 LEU A 1 3.614 -8.151 -0.308 1.00 0.00 H new ATOM 0 HA LEU A 1 2.907 -7.322 2.399 1.00 0.00 H new ATOM 0 HB2 LEU A 1 5.331 -8.595 1.049 1.00 0.00 H new ATOM 0 HB3 LEU A 1 5.327 -8.089 2.726 1.00 0.00 H new ATOM 0 HG LEU A 1 3.252 -10.001 1.562 1.00 0.00 H new ATOM 0 HD11 LEU A 1 4.583 -11.797 2.666 1.00 0.00 H new ATOM 0 HD12 LEU A 1 5.539 -10.971 1.412 1.00 0.00 H new ATOM 0 HD13 LEU A 1 5.810 -10.595 3.131 1.00 0.00 H new ATOM 0 HD21 LEU A 1 2.823 -10.552 3.942 1.00 0.00 H new ATOM 0 HD22 LEU A 1 4.038 -9.351 4.440 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.549 -8.823 3.622 1.00 0.00 H new ATOM 26 N GLY A 2 4.922 -5.769 0.299 1.00 0.00 N ATOM 27 CA GLY A 2 5.597 -4.505 0.053 1.00 0.00 C ATOM 28 C GLY A 2 4.591 -3.371 0.020 1.00 0.00 C ATOM 29 O GLY A 2 4.844 -2.282 0.538 1.00 0.00 O ATOM 0 H GLY A 2 4.960 -6.430 -0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 2 6.337 -4.322 0.832 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.136 -4.550 -0.893 1.00 0.00 H new ATOM 33 N LEU A 3 3.447 -3.635 -0.594 1.00 0.00 N ATOM 34 CA LEU A 3 2.404 -2.631 -0.694 1.00 0.00 C ATOM 35 C LEU A 3 1.865 -2.287 0.695 1.00 0.00 C ATOM 36 O LEU A 3 1.568 -1.131 0.990 1.00 0.00 O ATOM 37 CB LEU A 3 1.267 -3.125 -1.591 1.00 0.00 C ATOM 38 CG LEU A 3 1.781 -3.322 -3.026 1.00 0.00 C ATOM 39 CD1 LEU A 3 0.663 -3.934 -3.877 1.00 0.00 C ATOM 40 CD2 LEU A 3 2.220 -1.972 -3.634 1.00 0.00 C ATOM 0 H LEU A 3 3.220 -4.530 -1.027 1.00 0.00 H new ATOM 0 HA LEU A 3 2.833 -1.733 -1.139 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.870 -4.064 -1.206 1.00 0.00 H new ATOM 0 HB3 LEU A 3 0.448 -2.406 -1.584 1.00 0.00 H new ATOM 0 HG LEU A 3 2.643 -3.989 -3.009 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.019 -4.077 -4.897 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.371 -4.896 -3.456 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.197 -3.265 -3.884 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.581 -2.131 -4.650 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.371 -1.288 -3.653 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.018 -1.543 -3.028 1.00 0.00 H new ATOM 52 N LEU A 4 1.738 -3.300 1.544 1.00 0.00 N ATOM 53 CA LEU A 4 1.238 -3.089 2.898 1.00 0.00 C ATOM 54 C LEU A 4 2.191 -2.187 3.683 1.00 0.00 C ATOM 55 O LEU A 4 1.757 -1.315 4.436 1.00 0.00 O ATOM 56 CB LEU A 4 1.091 -4.438 3.616 1.00 0.00 C ATOM 57 CG LEU A 4 -0.179 -5.162 3.138 1.00 0.00 C ATOM 58 CD1 LEU A 4 -0.127 -6.618 3.609 1.00 0.00 C ATOM 59 CD2 LEU A 4 -1.446 -4.481 3.704 1.00 0.00 C ATOM 0 H LEU A 4 1.972 -4.268 1.322 1.00 0.00 H new ATOM 0 HA LEU A 4 0.264 -2.604 2.839 1.00 0.00 H new ATOM 0 HB2 LEU A 4 1.966 -5.058 3.422 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.044 -4.281 4.694 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.223 -5.118 2.050 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.023 -7.141 3.275 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.754 -7.105 3.190 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -0.074 -6.647 4.697 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.332 -5.010 3.352 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.417 -4.506 4.793 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.484 -3.445 3.366 1.00 0.00 H new ATOM 71 N SER A 5 3.489 -2.409 3.505 1.00 0.00 N ATOM 72 CA SER A 5 4.500 -1.619 4.202 1.00 0.00 C ATOM 73 C SER A 5 4.693 -0.265 3.525 1.00 0.00 C ATOM 74 O SER A 5 5.480 0.563 3.982 1.00 0.00 O ATOM 75 CB SER A 5 5.828 -2.374 4.225 1.00 0.00 C ATOM 76 OG SER A 5 6.317 -2.504 2.896 1.00 0.00 O ATOM 0 H SER A 5 3.866 -3.127 2.886 1.00 0.00 H new ATOM 0 HA SER A 5 4.158 -1.452 5.223 1.00 0.00 H new ATOM 0 HB2 SER A 5 6.552 -1.841 4.841 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.692 -3.358 4.673 1.00 0.00 H new ATOM 0 HG SER A 5 5.594 -2.317 2.262 1.00 0.00 H new ATOM 82 N TYR A 6 3.972 -0.053 2.431 1.00 0.00 N ATOM 83 CA TYR A 6 4.067 1.198 1.687 1.00 0.00 C ATOM 84 C TYR A 6 3.705 2.373 2.590 1.00 0.00 C ATOM 85 O TYR A 6 4.395 3.392 2.609 1.00 0.00 O ATOM 86 CB TYR A 6 3.101 1.145 0.504 1.00 0.00 C ATOM 87 CG TYR A 6 3.415 2.234 -0.496 1.00 0.00 C ATOM 88 CD1 TYR A 6 3.091 3.567 -0.219 1.00 0.00 C ATOM 89 CD2 TYR A 6 4.022 1.900 -1.714 1.00 0.00 C ATOM 90 CE1 TYR A 6 3.377 4.565 -1.159 1.00 0.00 C ATOM 91 CE2 TYR A 6 4.305 2.894 -2.652 1.00 0.00 C ATOM 92 CZ TYR A 6 3.984 4.228 -2.376 1.00 0.00 C ATOM 93 OH TYR A 6 4.263 5.211 -3.304 1.00 0.00 O ATOM 0 H TYR A 6 3.316 -0.729 2.039 1.00 0.00 H new ATOM 0 HA TYR A 6 5.088 1.331 1.329 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.166 0.171 0.019 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.077 1.257 0.860 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.621 3.826 0.718 1.00 0.00 H new ATOM 0 HD2 TYR A 6 4.271 0.871 -1.927 1.00 0.00 H new ATOM 0 HE1 TYR A 6 3.130 5.594 -0.946 1.00 0.00 H new ATOM 0 HE2 TYR A 6 4.772 2.634 -3.591 1.00 0.00 H new ATOM 0 HH TYR A 6 4.684 4.807 -4.091 1.00 0.00 H new ATOM 103 N GLY A 7 2.614 2.217 3.339 1.00 0.00 N ATOM 104 CA GLY A 7 2.150 3.265 4.253 1.00 0.00 C ATOM 105 C GLY A 7 0.639 3.440 4.158 1.00 0.00 C ATOM 106 O GLY A 7 0.121 4.540 4.347 1.00 0.00 O ATOM 0 H GLY A 7 2.035 1.378 3.332 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.427 3.010 5.276 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.645 4.206 4.014 1.00 0.00 H new ATOM 110 N ALA A 8 -0.064 2.350 3.867 1.00 0.00 N ATOM 111 CA ALA A 8 -1.515 2.401 3.754 1.00 0.00 C ATOM 112 C ALA A 8 -2.151 2.549 5.131 1.00 0.00 C ATOM 113 O ALA A 8 -3.337 2.854 5.251 1.00 0.00 O ATOM 114 CB ALA A 8 -2.034 1.128 3.084 1.00 0.00 C ATOM 0 H ALA A 8 0.344 1.429 3.707 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.784 3.264 3.145 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.120 1.176 3.004 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.600 1.038 2.088 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.752 0.261 3.682 1.00 0.00 H new ATOM 120 N GLY A 9 -1.348 2.331 6.171 1.00 0.00 N ATOM 121 CA GLY A 9 -1.836 2.441 7.544 1.00 0.00 C ATOM 122 C GLY A 9 -1.029 1.549 8.481 1.00 0.00 C ATOM 123 O GLY A 9 -1.578 0.936 9.395 1.00 0.00 O ATOM 0 H GLY A 9 -0.363 2.079 6.090 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.770 3.477 7.876 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.888 2.160 7.584 1.00 0.00 H new