USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 hydrogens (2 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 SER N :NH3+ 142:sc= 0.347 (180deg=0.0588) USER MOD Single : A 1 SER OG : rot 180:sc= 0.203 USER MOD Single : A 7 GLN : amide:sc= -1.12 X(o=-1.1,f=-0.73) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 5.676 0.664 -5.459 1.00 0.00 N ATOM 2 CA SER A 1 5.037 1.979 -5.162 1.00 0.00 C ATOM 3 C SER A 1 5.651 2.591 -3.901 1.00 0.00 C ATOM 4 O SER A 1 6.216 1.900 -3.076 1.00 0.00 O ATOM 5 CB SER A 1 3.560 1.660 -4.938 1.00 0.00 C ATOM 6 OG SER A 1 3.118 0.751 -5.938 1.00 0.00 O ATOM 0 H1 SER A 1 4.957 0.001 -5.812 1.00 0.00 H new ATOM 0 H2 SER A 1 6.414 0.792 -6.181 1.00 0.00 H new ATOM 0 H3 SER A 1 6.103 0.282 -4.591 1.00 0.00 H new ATOM 0 HA SER A 1 5.180 2.699 -5.967 1.00 0.00 H new ATOM 0 HB2 SER A 1 3.416 1.227 -3.948 1.00 0.00 H new ATOM 0 HB3 SER A 1 2.969 2.575 -4.975 1.00 0.00 H new ATOM 0 HG SER A 1 2.171 0.543 -5.796 1.00 0.00 H new ATOM 14 N VAL A 2 5.545 3.884 -3.746 1.00 0.00 N ATOM 15 CA VAL A 2 6.124 4.543 -2.538 1.00 0.00 C ATOM 16 C VAL A 2 5.449 4.011 -1.269 1.00 0.00 C ATOM 17 O VAL A 2 6.084 3.826 -0.249 1.00 0.00 O ATOM 18 CB VAL A 2 5.840 6.037 -2.720 1.00 0.00 C ATOM 19 CG1 VAL A 2 4.328 6.278 -2.765 1.00 0.00 C ATOM 20 CG2 VAL A 2 6.444 6.816 -1.550 1.00 0.00 C ATOM 0 H VAL A 2 5.083 4.512 -4.403 1.00 0.00 H new ATOM 0 HA VAL A 2 7.191 4.346 -2.433 1.00 0.00 H new ATOM 0 HB VAL A 2 6.286 6.375 -3.655 1.00 0.00 H new ATOM 0 HG11 VAL A 2 4.133 7.343 -2.895 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.896 5.726 -3.600 1.00 0.00 H new ATOM 0 HG13 VAL A 2 3.877 5.937 -1.833 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.243 7.880 -1.678 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.999 6.473 -0.616 1.00 0.00 H new ATOM 0 HG23 VAL A 2 7.521 6.652 -1.521 1.00 0.00 H new ATOM 30 N ALA A 3 4.167 3.764 -1.326 1.00 0.00 N ATOM 31 CA ALA A 3 3.452 3.242 -0.124 1.00 0.00 C ATOM 32 C ALA A 3 3.841 1.783 0.136 1.00 0.00 C ATOM 33 O ALA A 3 3.623 1.257 1.210 1.00 0.00 O ATOM 34 CB ALA A 3 1.966 3.346 -0.468 1.00 0.00 C ATOM 0 H ALA A 3 3.584 3.901 -2.152 1.00 0.00 H new ATOM 0 HA ALA A 3 3.702 3.802 0.777 1.00 0.00 H new ATOM 0 HB1 ALA A 3 1.372 2.980 0.369 1.00 0.00 H new ATOM 0 HB2 ALA A 3 1.710 4.387 -0.666 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.754 2.746 -1.353 1.00 0.00 H new ATOM 40 N GLY A 4 4.414 1.125 -0.838 1.00 0.00 N ATOM 41 CA GLY A 4 4.814 -0.298 -0.645 1.00 0.00 C ATOM 42 C GLY A 4 6.023 -0.368 0.288 1.00 0.00 C ATOM 43 O GLY A 4 6.179 -1.305 1.047 1.00 0.00 O ATOM 0 H GLY A 4 4.622 1.513 -1.758 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.984 -0.866 -0.225 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.057 -0.752 -1.606 1.00 0.00 H new ATOM 47 N ARG A 5 6.881 0.615 0.236 1.00 0.00 N ATOM 48 CA ARG A 5 8.083 0.604 1.121 1.00 0.00 C ATOM 49 C ARG A 5 7.852 1.480 2.358 1.00 0.00 C ATOM 50 O ARG A 5 8.681 1.536 3.245 1.00 0.00 O ATOM 51 CB ARG A 5 9.213 1.174 0.265 1.00 0.00 C ATOM 52 CG ARG A 5 9.514 0.214 -0.888 1.00 0.00 C ATOM 53 CD ARG A 5 10.271 0.959 -1.991 1.00 0.00 C ATOM 54 NE ARG A 5 11.698 0.561 -1.815 1.00 0.00 N ATOM 55 CZ ARG A 5 12.574 0.770 -2.769 1.00 0.00 C ATOM 56 NH1 ARG A 5 12.216 1.338 -3.893 1.00 0.00 N ATOM 57 NH2 ARG A 5 13.816 0.410 -2.595 1.00 0.00 N ATOM 0 H ARG A 5 6.802 1.424 -0.380 1.00 0.00 H new ATOM 0 HA ARG A 5 8.311 -0.398 1.486 1.00 0.00 H new ATOM 0 HB2 ARG A 5 8.930 2.151 -0.126 1.00 0.00 H new ATOM 0 HB3 ARG A 5 10.106 1.320 0.873 1.00 0.00 H new ATOM 0 HG2 ARG A 5 10.108 -0.627 -0.529 1.00 0.00 H new ATOM 0 HG3 ARG A 5 8.586 -0.197 -1.284 1.00 0.00 H new ATOM 0 HD2 ARG A 5 9.903 0.682 -2.979 1.00 0.00 H new ATOM 0 HD3 ARG A 5 10.147 2.038 -1.896 1.00 0.00 H new ATOM 0 HE ARG A 5 11.996 0.122 -0.944 1.00 0.00 H new ATOM 0 HH11 ARG A 5 11.247 1.623 -4.034 1.00 0.00 H new ATOM 0 HH12 ARG A 5 12.906 1.495 -4.627 1.00 0.00 H new ATOM 0 HH21 ARG A 5 14.101 -0.031 -1.721 1.00 0.00 H new ATOM 0 HH22 ARG A 5 14.502 0.570 -3.333 1.00 0.00 H new ATOM 71 N ALA A 6 6.735 2.161 2.430 1.00 0.00 N ATOM 72 CA ALA A 6 6.461 3.025 3.620 1.00 0.00 C ATOM 73 C ALA A 6 6.630 2.208 4.903 1.00 0.00 C ATOM 74 O ALA A 6 7.096 2.702 5.912 1.00 0.00 O ATOM 75 CB ALA A 6 5.009 3.478 3.459 1.00 0.00 C ATOM 0 H ALA A 6 6.004 2.156 1.719 1.00 0.00 H new ATOM 0 HA ALA A 6 7.143 3.873 3.685 1.00 0.00 H new ATOM 0 HB1 ALA A 6 4.733 4.118 4.297 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.902 4.033 2.527 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.356 2.606 3.438 1.00 0.00 H new ATOM 81 N GLN A 7 6.265 0.956 4.861 1.00 0.00 N ATOM 82 CA GLN A 7 6.411 0.087 6.063 1.00 0.00 C ATOM 83 C GLN A 7 7.491 -0.972 5.811 1.00 0.00 C ATOM 84 O GLN A 7 8.042 -1.541 6.733 1.00 0.00 O ATOM 85 CB GLN A 7 5.040 -0.570 6.255 1.00 0.00 C ATOM 86 CG GLN A 7 4.661 -1.364 4.999 1.00 0.00 C ATOM 87 CD GLN A 7 3.408 -0.756 4.365 1.00 0.00 C ATOM 88 OE1 GLN A 7 2.464 -0.423 5.054 1.00 0.00 O ATOM 89 NE2 GLN A 7 3.359 -0.595 3.070 1.00 0.00 N ATOM 0 H GLN A 7 5.870 0.495 4.041 1.00 0.00 H new ATOM 0 HA GLN A 7 6.713 0.648 6.948 1.00 0.00 H new ATOM 0 HB2 GLN A 7 5.062 -1.232 7.121 1.00 0.00 H new ATOM 0 HB3 GLN A 7 4.287 0.192 6.455 1.00 0.00 H new ATOM 0 HG2 GLN A 7 5.485 -1.350 4.286 1.00 0.00 H new ATOM 0 HG3 GLN A 7 4.480 -2.407 5.257 1.00 0.00 H new ATOM 0 HE21 GLN A 7 4.151 -0.874 2.491 1.00 0.00 H new ATOM 0 HE22 GLN A 7 2.529 -0.190 2.637 1.00 0.00 H new ATOM 98 N GLY A 8 7.798 -1.236 4.567 1.00 0.00 N ATOM 99 CA GLY A 8 8.841 -2.252 4.250 1.00 0.00 C ATOM 100 C GLY A 8 8.172 -3.539 3.764 1.00 0.00 C ATOM 101 O GLY A 8 8.487 -4.622 4.216 1.00 0.00 O ATOM 0 H GLY A 8 7.369 -0.790 3.756 1.00 0.00 H new ATOM 0 HA2 GLY A 8 9.515 -1.869 3.484 1.00 0.00 H new ATOM 0 HA3 GLY A 8 9.445 -2.456 5.134 1.00 0.00 H new ATOM 105 N MET A 9 7.251 -3.427 2.845 1.00 0.00 N ATOM 106 CA MET A 9 6.558 -4.642 2.325 1.00 0.00 C ATOM 107 C MET A 9 7.082 -4.991 0.929 1.00 0.00 C ATOM 108 O MET A 9 8.095 -4.479 0.497 1.00 0.00 O ATOM 109 CB MET A 9 5.078 -4.257 2.263 1.00 0.00 C ATOM 110 CG MET A 9 4.340 -4.863 3.458 1.00 0.00 C ATOM 111 SD MET A 9 3.688 -6.490 3.005 1.00 0.00 S ATOM 112 CE MET A 9 3.724 -7.218 4.661 1.00 0.00 C ATOM 0 H MET A 9 6.948 -2.545 2.431 1.00 0.00 H new ATOM 0 HA MET A 9 6.725 -5.516 2.955 1.00 0.00 H new ATOM 0 HB2 MET A 9 4.973 -3.172 2.270 1.00 0.00 H new ATOM 0 HB3 MET A 9 4.638 -4.614 1.332 1.00 0.00 H new ATOM 0 HG2 MET A 9 5.016 -4.954 4.308 1.00 0.00 H new ATOM 0 HG3 MET A 9 3.526 -4.207 3.767 1.00 0.00 H new ATOM 0 HE1 MET A 9 3.356 -8.243 4.616 1.00 0.00 H new ATOM 0 HE2 MET A 9 4.747 -7.216 5.037 1.00 0.00 H new ATOM 0 HE3 MET A 9 3.091 -6.634 5.329 1.00 0.00 H new HETATM 122 N NH2 A 10 6.426 -5.851 0.198 1.00 0.00 N TER 125 NH2 A 10