USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 75 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+ -149:sc= -0.783 (180deg=-1.2) USER MOD Single : A 6 THR OG1 : rot -10:sc= 0.0738! USER MOD Single : A 8 SER OG : rot -33:sc= 0.315 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.631 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -1.404 4.861 3.712 1.00 0.00 N ATOM 2 CA LEU A 1 0.046 4.864 3.383 1.00 0.00 C ATOM 3 C LEU A 1 0.295 4.377 1.955 1.00 0.00 C ATOM 4 O LEU A 1 0.400 5.181 1.029 1.00 0.00 O ATOM 5 CB LEU A 1 0.782 3.976 4.393 1.00 0.00 C ATOM 6 CG LEU A 1 0.856 4.538 5.815 1.00 0.00 C ATOM 7 CD1 LEU A 1 -0.151 3.843 6.718 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.264 4.393 6.374 1.00 0.00 C ATOM 0 H1 LEU A 1 -1.608 5.623 4.390 1.00 0.00 H new ATOM 0 H2 LEU A 1 -1.957 5.013 2.844 1.00 0.00 H new ATOM 0 H3 LEU A 1 -1.663 3.945 4.132 1.00 0.00 H new ATOM 0 HA LEU A 1 0.423 5.885 3.444 1.00 0.00 H new ATOM 0 HB2 LEU A 1 0.288 3.005 4.428 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.796 3.805 4.033 1.00 0.00 H new ATOM 0 HG LEU A 1 0.608 5.599 5.778 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -0.083 4.256 7.724 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -1.157 3.999 6.329 1.00 0.00 H new ATOM 0 HD13 LEU A 1 0.064 2.775 6.749 1.00 0.00 H new ATOM 0 HD21 LEU A 1 2.297 4.798 7.385 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.540 3.339 6.396 1.00 0.00 H new ATOM 0 HD23 LEU A 1 2.965 4.938 5.742 1.00 0.00 H new ATOM 22 N GLU A 2 0.390 3.059 1.779 1.00 0.00 N ATOM 23 CA GLU A 2 0.631 2.481 0.459 1.00 0.00 C ATOM 24 C GLU A 2 0.127 1.046 0.384 1.00 0.00 C ATOM 25 O GLU A 2 0.222 0.295 1.352 1.00 0.00 O ATOM 26 CB GLU A 2 2.133 2.487 0.115 1.00 0.00 C ATOM 27 CG GLU A 2 3.016 3.218 1.112 1.00 0.00 C ATOM 28 CD GLU A 2 3.067 4.713 0.868 1.00 0.00 C ATOM 29 OE1 GLU A 2 3.032 5.123 -0.311 1.00 0.00 O ATOM 30 OE2 GLU A 2 3.143 5.474 1.856 1.00 0.00 O ATOM 0 H GLU A 2 0.304 2.375 2.531 1.00 0.00 H new ATOM 0 HA GLU A 2 0.087 3.097 -0.257 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.477 1.456 0.036 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.264 2.943 -0.866 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.648 3.032 2.121 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.026 2.812 1.061 1.00 0.00 H new ATOM 37 N ASP A 3 -0.359 0.647 -0.784 1.00 0.00 N ATOM 38 CA ASP A 3 -0.802 -0.726 -0.967 1.00 0.00 C ATOM 39 C ASP A 3 0.431 -1.605 -0.970 1.00 0.00 C ATOM 40 O ASP A 3 0.422 -2.720 -0.454 1.00 0.00 O ATOM 41 CB ASP A 3 -1.595 -0.887 -2.266 1.00 0.00 C ATOM 42 CG ASP A 3 -0.807 -0.442 -3.483 1.00 0.00 C ATOM 43 OD1 ASP A 3 0.147 -1.153 -3.865 1.00 0.00 O ATOM 44 OD2 ASP A 3 -1.143 0.617 -4.053 1.00 0.00 O ATOM 0 H ASP A 3 -0.455 1.244 -1.605 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.473 -1.015 -0.158 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -1.884 -1.931 -2.385 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.516 -0.307 -2.201 1.00 0.00 H new ATOM 49 N GLY A 4 1.521 -1.054 -1.502 1.00 0.00 N ATOM 50 CA GLY A 4 2.775 -1.762 -1.494 1.00 0.00 C ATOM 51 C GLY A 4 3.203 -1.997 -0.071 1.00 0.00 C ATOM 52 O GLY A 4 3.821 -3.012 0.253 1.00 0.00 O ATOM 0 H GLY A 4 1.550 -0.131 -1.936 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.672 -2.713 -2.017 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.534 -1.187 -2.024 1.00 0.00 H new ATOM 56 N ARG A 5 2.826 -1.053 0.792 1.00 0.00 N ATOM 57 CA ARG A 5 3.120 -1.152 2.202 1.00 0.00 C ATOM 58 C ARG A 5 2.435 -2.402 2.738 1.00 0.00 C ATOM 59 O ARG A 5 2.987 -3.131 3.563 1.00 0.00 O ATOM 60 CB ARG A 5 2.669 0.127 2.931 1.00 0.00 C ATOM 61 CG ARG A 5 2.128 -0.084 4.337 1.00 0.00 C ATOM 62 CD ARG A 5 3.146 0.316 5.395 1.00 0.00 C ATOM 63 NE ARG A 5 3.675 1.658 5.166 1.00 0.00 N ATOM 64 CZ ARG A 5 4.805 2.112 5.705 1.00 0.00 C ATOM 65 NH1 ARG A 5 5.525 1.336 6.506 1.00 0.00 N ATOM 66 NH2 ARG A 5 5.216 3.345 5.441 1.00 0.00 N ATOM 0 H ARG A 5 2.314 -0.211 0.527 1.00 0.00 H new ATOM 0 HA ARG A 5 4.193 -1.241 2.373 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.514 0.813 2.984 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.900 0.615 2.333 1.00 0.00 H new ATOM 0 HG2 ARG A 5 1.217 0.500 4.468 1.00 0.00 H new ATOM 0 HG3 ARG A 5 1.857 -1.131 4.470 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.681 0.273 6.380 1.00 0.00 H new ATOM 0 HD3 ARG A 5 3.967 -0.401 5.398 1.00 0.00 H new ATOM 0 HE ARG A 5 3.148 2.284 4.557 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.214 0.387 6.711 1.00 0.00 H new ATOM 0 HH12 ARG A 5 6.390 1.689 6.916 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.667 3.945 4.826 1.00 0.00 H new ATOM 0 HH22 ARG A 5 6.081 3.693 5.853 1.00 0.00 H new ATOM 80 N THR A 6 1.241 -2.649 2.208 1.00 0.00 N ATOM 81 CA THR A 6 0.442 -3.815 2.552 1.00 0.00 C ATOM 82 C THR A 6 -0.814 -3.834 1.686 1.00 0.00 C ATOM 83 O THR A 6 -1.745 -3.064 1.916 1.00 0.00 O ATOM 84 CB THR A 6 0.066 -3.821 4.038 1.00 0.00 C ATOM 85 OG1 THR A 6 1.220 -3.788 4.857 1.00 0.00 O ATOM 86 CG2 THR A 6 -0.738 -5.037 4.442 1.00 0.00 C ATOM 0 H THR A 6 0.799 -2.038 1.521 1.00 0.00 H new ATOM 0 HA THR A 6 1.034 -4.710 2.363 1.00 0.00 H new ATOM 0 HB THR A 6 -0.542 -2.928 4.180 1.00 0.00 H new ATOM 0 HG1 THR A 6 2.018 -3.924 4.304 1.00 0.00 H new ATOM 0 HG21 THR A 6 -0.972 -4.981 5.505 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.664 -5.068 3.867 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.158 -5.939 4.245 1.00 0.00 H new ATOM 94 N LEU A 7 -0.811 -4.696 0.665 1.00 0.00 N ATOM 95 CA LEU A 7 -1.928 -4.813 -0.282 1.00 0.00 C ATOM 96 C LEU A 7 -3.274 -4.451 0.336 1.00 0.00 C ATOM 97 O LEU A 7 -3.681 -5.022 1.348 1.00 0.00 O ATOM 98 CB LEU A 7 -2.006 -6.226 -0.848 1.00 0.00 C ATOM 99 CG LEU A 7 -0.798 -6.664 -1.678 1.00 0.00 C ATOM 100 CD1 LEU A 7 0.225 -7.367 -0.801 1.00 0.00 C ATOM 101 CD2 LEU A 7 -1.236 -7.569 -2.821 1.00 0.00 C ATOM 0 H LEU A 7 -0.037 -5.332 0.470 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.724 -4.097 -1.078 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.131 -6.925 -0.021 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.899 -6.303 -1.468 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.332 -5.775 -2.103 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.077 -7.671 -1.409 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.562 -6.687 -0.018 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.229 -8.247 -0.346 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.364 -7.871 -3.401 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.727 -8.454 -2.417 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.931 -7.031 -3.465 1.00 0.00 H new ATOM 113 N SER A 8 -3.961 -3.502 -0.299 1.00 0.00 N ATOM 114 CA SER A 8 -5.272 -3.047 0.152 1.00 0.00 C ATOM 115 C SER A 8 -5.340 -2.943 1.669 1.00 0.00 C ATOM 116 O SER A 8 -6.388 -3.169 2.275 1.00 0.00 O ATOM 117 CB SER A 8 -6.356 -3.993 -0.354 1.00 0.00 C ATOM 118 OG SER A 8 -6.462 -5.140 0.471 1.00 0.00 O ATOM 0 H SER A 8 -3.624 -3.029 -1.138 1.00 0.00 H new ATOM 0 HA SER A 8 -5.437 -2.051 -0.258 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.313 -3.472 -0.381 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.129 -4.297 -1.376 1.00 0.00 H new ATOM 0 HG SER A 8 -5.578 -5.371 0.825 1.00 0.00 H new ATOM 124 N ASP A 9 -4.211 -2.613 2.273 1.00 0.00 N ATOM 125 CA ASP A 9 -4.124 -2.492 3.718 1.00 0.00 C ATOM 126 C ASP A 9 -3.360 -1.243 4.118 1.00 0.00 C ATOM 127 O ASP A 9 -3.901 -0.344 4.762 1.00 0.00 O ATOM 128 CB ASP A 9 -3.418 -3.712 4.285 1.00 0.00 C ATOM 129 CG ASP A 9 -4.303 -4.524 5.210 1.00 0.00 C ATOM 130 OD1 ASP A 9 -4.526 -4.083 6.357 1.00 0.00 O ATOM 131 OD2 ASP A 9 -4.773 -5.602 4.787 1.00 0.00 O ATOM 0 H ASP A 9 -3.338 -2.423 1.782 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.136 -2.421 4.117 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -3.080 -4.345 3.464 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.529 -3.392 4.828 1.00 0.00 H new ATOM 136 N TYR A 10 -2.093 -1.199 3.719 1.00 0.00 N ATOM 137 CA TYR A 10 -1.231 -0.067 4.011 1.00 0.00 C ATOM 138 C TYR A 10 -0.864 -0.041 5.493 1.00 0.00 C ATOM 139 O TYR A 10 -1.453 0.772 6.235 1.00 0.00 O ATOM 140 CB TYR A 10 -1.917 1.244 3.618 1.00 0.00 C ATOM 141 CG TYR A 10 -2.401 1.307 2.181 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.894 0.183 1.513 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.371 2.511 1.490 1.00 0.00 C ATOM 144 CE1 TYR A 10 -3.334 0.270 0.209 1.00 0.00 C ATOM 145 CE2 TYR A 10 -2.812 2.601 0.186 1.00 0.00 C ATOM 146 CZ TYR A 10 -3.292 1.478 -0.451 1.00 0.00 C ATOM 147 OH TYR A 10 -3.732 1.564 -1.751 1.00 0.00 O ATOM 148 OXT TYR A 10 0.009 -0.836 5.899 1.00 0.00 O ATOM 0 H TYR A 10 -1.640 -1.943 3.188 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.317 -0.174 3.426 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.768 1.404 4.280 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.222 2.066 3.788 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.931 -0.767 2.025 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.995 3.395 1.983 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.711 -0.608 -0.294 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.781 3.548 -0.333 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.635 2.486 -2.069 1.00 0.00 H new TER 158 TYR A 10