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+ -138:sc= -0.633 (180deg=-1.62) USER MOD Single : A 6 THR OG1 : rot -13:sc= 0.378 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= -0.885 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -1.424 5.057 3.592 1.00 0.00 N ATOM 2 CA LEU A 1 0.041 4.913 3.370 1.00 0.00 C ATOM 3 C LEU A 1 0.347 4.421 1.954 1.00 0.00 C ATOM 4 O LEU A 1 0.555 5.226 1.046 1.00 0.00 O ATOM 5 CB LEU A 1 0.609 3.944 4.415 1.00 0.00 C ATOM 6 CG LEU A 1 0.988 4.584 5.753 1.00 0.00 C ATOM 7 CD1 LEU A 1 -0.162 4.472 6.742 1.00 0.00 C ATOM 8 CD2 LEU A 1 2.243 3.935 6.318 1.00 0.00 C ATOM 0 H1 LEU A 1 -1.611 5.936 4.116 1.00 0.00 H new ATOM 0 H2 LEU A 1 -1.913 5.090 2.674 1.00 0.00 H new ATOM 0 H3 LEU A 1 -1.773 4.246 4.141 1.00 0.00 H new ATOM 0 HA LEU A 1 0.513 5.890 3.479 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -0.126 3.161 4.599 1.00 0.00 H new ATOM 0 HB3 LEU A 1 1.492 3.460 3.998 1.00 0.00 H new ATOM 0 HG LEU A 1 1.194 5.641 5.583 1.00 0.00 H new ATOM 0 HD11 LEU A 1 0.125 4.932 7.687 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -1.038 4.983 6.341 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -0.399 3.421 6.907 1.00 0.00 H new ATOM 0 HD21 LEU A 1 2.498 4.402 7.269 1.00 0.00 H new ATOM 0 HD22 LEU A 1 2.064 2.871 6.473 1.00 0.00 H new ATOM 0 HD23 LEU A 1 3.067 4.066 5.617 1.00 0.00 H new ATOM 22 N GLU A 2 0.382 3.101 1.767 1.00 0.00 N ATOM 23 CA GLU A 2 0.675 2.524 0.456 1.00 0.00 C ATOM 24 C GLU A 2 0.166 1.092 0.353 1.00 0.00 C ATOM 25 O GLU A 2 0.250 0.325 1.308 1.00 0.00 O ATOM 26 CB GLU A 2 2.190 2.526 0.176 1.00 0.00 C ATOM 27 CG GLU A 2 3.046 3.147 1.270 1.00 0.00 C ATOM 28 CD GLU A 2 3.207 4.645 1.110 1.00 0.00 C ATOM 29 OE1 GLU A 2 3.519 5.094 -0.014 1.00 0.00 O ATOM 30 OE2 GLU A 2 3.022 5.372 2.109 1.00 0.00 O ATOM 0 H GLU A 2 0.212 2.415 2.503 1.00 0.00 H new ATOM 0 HA GLU A 2 0.164 3.144 -0.281 1.00 0.00 H new ATOM 0 HB2 GLU A 2 2.517 1.498 0.020 1.00 0.00 H new ATOM 0 HB3 GLU A 2 2.371 3.063 -0.755 1.00 0.00 H new ATOM 0 HG2 GLU A 2 2.597 2.936 2.240 1.00 0.00 H new ATOM 0 HG3 GLU A 2 4.030 2.678 1.266 1.00 0.00 H new ATOM 37 N ASP A 3 -0.312 0.711 -0.824 1.00 0.00 N ATOM 38 CA ASP A 3 -0.759 -0.657 -1.028 1.00 0.00 C ATOM 39 C ASP A 3 0.464 -1.548 -0.999 1.00 0.00 C ATOM 40 O ASP A 3 0.435 -2.657 -0.466 1.00 0.00 O ATOM 41 CB ASP A 3 -1.510 -0.803 -2.352 1.00 0.00 C ATOM 42 CG ASP A 3 -1.931 -2.233 -2.630 1.00 0.00 C ATOM 43 OD1 ASP A 3 -1.044 -3.069 -2.903 1.00 0.00 O ATOM 44 OD2 ASP A 3 -3.146 -2.516 -2.575 1.00 0.00 O ATOM 0 H ASP A 3 -0.399 1.319 -1.638 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.456 -0.944 -0.240 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.393 -0.165 -2.336 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -0.876 -0.450 -3.166 1.00 0.00 H new ATOM 49 N GLY A 4 1.568 -1.014 -1.519 1.00 0.00 N ATOM 50 CA GLY A 4 2.813 -1.735 -1.480 1.00 0.00 C ATOM 51 C GLY A 4 3.204 -1.982 -0.048 1.00 0.00 C ATOM 52 O GLY A 4 3.808 -3.003 0.282 1.00 0.00 O ATOM 0 H GLY A 4 1.614 -0.097 -1.964 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.714 -2.682 -2.010 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.591 -1.166 -1.988 1.00 0.00 H new ATOM 56 N ARG A 5 2.811 -1.043 0.815 1.00 0.00 N ATOM 57 CA ARG A 5 3.075 -1.165 2.230 1.00 0.00 C ATOM 58 C ARG A 5 2.424 -2.448 2.721 1.00 0.00 C ATOM 59 O ARG A 5 3.002 -3.211 3.494 1.00 0.00 O ATOM 60 CB ARG A 5 2.548 0.052 2.996 1.00 0.00 C ATOM 61 CG ARG A 5 1.928 -0.284 4.339 1.00 0.00 C ATOM 62 CD ARG A 5 1.985 0.901 5.283 1.00 0.00 C ATOM 63 NE ARG A 5 1.729 0.514 6.668 1.00 0.00 N ATOM 64 CZ ARG A 5 2.585 -0.181 7.413 1.00 0.00 C ATOM 65 NH1 ARG A 5 3.752 -0.567 6.910 1.00 0.00 N ATOM 66 NH2 ARG A 5 2.275 -0.492 8.664 1.00 0.00 N ATOM 0 H ARG A 5 2.310 -0.195 0.549 1.00 0.00 H new ATOM 0 HA ARG A 5 4.150 -1.205 2.406 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.368 0.753 3.151 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.805 0.561 2.382 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.891 -0.589 4.197 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.452 -1.131 4.782 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.966 1.372 5.214 1.00 0.00 H new ATOM 0 HD3 ARG A 5 1.252 1.646 4.974 1.00 0.00 H new ATOM 0 HE ARG A 5 0.843 0.793 7.089 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.996 -0.331 5.948 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.404 -1.100 7.486 1.00 0.00 H new ATOM 0 HH21 ARG A 5 1.380 -0.199 9.056 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.931 -1.025 9.235 1.00 0.00 H new ATOM 80 N THR A 6 1.216 -2.670 2.217 1.00 0.00 N ATOM 81 CA THR A 6 0.433 -3.850 2.529 1.00 0.00 C ATOM 82 C THR A 6 -0.820 -3.860 1.659 1.00 0.00 C ATOM 83 O THR A 6 -1.726 -3.054 1.862 1.00 0.00 O ATOM 84 CB THR A 6 0.053 -3.880 4.013 1.00 0.00 C ATOM 85 OG1 THR A 6 1.207 -3.883 4.833 1.00 0.00 O ATOM 86 CG2 THR A 6 -0.775 -5.089 4.393 1.00 0.00 C ATOM 0 H THR A 6 0.752 -2.028 1.575 1.00 0.00 H new ATOM 0 HA THR A 6 1.030 -4.738 2.323 1.00 0.00 H new ATOM 0 HB THR A 6 -0.541 -2.980 4.172 1.00 0.00 H new ATOM 0 HG1 THR A 6 1.998 -4.069 4.284 1.00 0.00 H new ATOM 0 HG21 THR A 6 -1.010 -5.049 5.457 1.00 0.00 H new ATOM 0 HG22 THR A 6 -1.700 -5.092 3.817 1.00 0.00 H new ATOM 0 HG23 THR A 6 -0.212 -5.997 4.180 1.00 0.00 H new ATOM 94 N LEU A 7 -0.843 -4.753 0.670 1.00 0.00 N ATOM 95 CA LEU A 7 -1.965 -4.860 -0.269 1.00 0.00 C ATOM 96 C LEU A 7 -3.302 -4.497 0.368 1.00 0.00 C ATOM 97 O LEU A 7 -3.681 -5.043 1.403 1.00 0.00 O ATOM 98 CB LEU A 7 -2.048 -6.271 -0.845 1.00 0.00 C ATOM 99 CG LEU A 7 -0.919 -6.649 -1.805 1.00 0.00 C ATOM 100 CD1 LEU A 7 0.250 -7.254 -1.041 1.00 0.00 C ATOM 101 CD2 LEU A 7 -1.423 -7.617 -2.865 1.00 0.00 C ATOM 0 H LEU A 7 -0.091 -5.420 0.496 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.770 -4.142 -1.066 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.056 -6.983 -0.020 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.999 -6.378 -1.367 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.572 -5.744 -2.303 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.044 -7.517 -1.740 1.00 0.00 H new ATOM 0 HD12 LEU A 7 0.627 -6.529 -0.319 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.083 -8.149 -0.516 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -0.607 -7.875 -3.540 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.796 -8.521 -2.384 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.228 -7.149 -3.432 1.00 0.00 H new ATOM 113 N SER A 8 -4.011 -3.571 -0.276 1.00 0.00 N ATOM 114 CA SER A 8 -5.315 -3.118 0.198 1.00 0.00 C ATOM 115 C SER A 8 -5.324 -2.925 1.710 1.00 0.00 C ATOM 116 O SER A 8 -6.345 -3.133 2.367 1.00 0.00 O ATOM 117 CB SER A 8 -6.397 -4.117 -0.197 1.00 0.00 C ATOM 118 OG SER A 8 -6.298 -4.466 -1.567 1.00 0.00 O ATOM 0 H SER A 8 -3.699 -3.117 -1.135 1.00 0.00 H new ATOM 0 HA SER A 8 -5.519 -2.155 -0.270 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.309 -5.014 0.416 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.380 -3.690 0.002 1.00 0.00 H new ATOM 0 HG SER A 8 -7.002 -5.109 -1.793 1.00 0.00 H new ATOM 124 N ASP A 9 -4.179 -2.543 2.258 1.00 0.00 N ATOM 125 CA ASP A 9 -4.055 -2.343 3.694 1.00 0.00 C ATOM 126 C ASP A 9 -3.375 -1.024 4.016 1.00 0.00 C ATOM 127 O ASP A 9 -3.997 -0.105 4.547 1.00 0.00 O ATOM 128 CB ASP A 9 -3.263 -3.489 4.305 1.00 0.00 C ATOM 129 CG ASP A 9 -4.087 -4.326 5.263 1.00 0.00 C ATOM 130 OD1 ASP A 9 -4.953 -5.091 4.788 1.00 0.00 O ATOM 131 OD2 ASP A 9 -3.867 -4.217 6.487 1.00 0.00 O ATOM 0 H ASP A 9 -3.324 -2.366 1.731 1.00 0.00 H new ATOM 0 HA ASP A 9 -5.059 -2.318 4.118 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.882 -4.127 3.508 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.398 -3.087 4.832 1.00 0.00 H new ATOM 136 N TYR A 10 -2.091 -0.942 3.681 1.00 0.00 N ATOM 137 CA TYR A 10 -1.305 0.260 3.918 1.00 0.00 C ATOM 138 C TYR A 10 -0.956 0.387 5.399 1.00 0.00 C ATOM 139 O TYR A 10 -0.865 1.530 5.892 1.00 0.00 O ATOM 140 CB TYR A 10 -2.065 1.508 3.457 1.00 0.00 C ATOM 141 CG TYR A 10 -2.525 1.482 2.012 1.00 0.00 C ATOM 142 CD1 TYR A 10 -2.889 0.297 1.371 1.00 0.00 C ATOM 143 CD2 TYR A 10 -2.604 2.663 1.287 1.00 0.00 C ATOM 144 CE1 TYR A 10 -3.314 0.302 0.061 1.00 0.00 C ATOM 145 CE2 TYR A 10 -3.026 2.670 -0.027 1.00 0.00 C ATOM 146 CZ TYR A 10 -3.381 1.487 -0.635 1.00 0.00 C ATOM 147 OH TYR A 10 -3.808 1.491 -1.944 1.00 0.00 O ATOM 148 OXT TYR A 10 -0.775 -0.662 6.054 1.00 0.00 O ATOM 0 H TYR A 10 -1.571 -1.701 3.241 1.00 0.00 H new ATOM 0 HA TYR A 10 -0.384 0.178 3.341 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.937 1.641 4.098 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -1.426 2.379 3.603 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.837 -0.637 1.910 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -2.330 3.594 1.760 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -3.594 -0.624 -0.420 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.077 3.599 -0.576 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.798 2.408 -2.289 1.00 0.00 H new TER 158 TYR A 10