USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 3.396 -1.742 -0.233 1.00 0.00 N ATOM 19 CA LYS A 2 4.178 -2.966 -0.198 1.00 0.00 C ATOM 20 C LYS A 2 3.250 -4.151 0.075 1.00 0.00 C ATOM 21 O LYS A 2 3.536 -5.275 -0.335 1.00 0.00 O ATOM 22 CB LYS A 2 5.325 -2.840 0.807 1.00 0.00 C ATOM 23 CG LYS A 2 4.910 -3.365 2.183 1.00 0.00 C ATOM 24 CD LYS A 2 5.525 -2.521 3.300 1.00 0.00 C ATOM 25 CE LYS A 2 5.698 -3.345 4.578 1.00 0.00 C ATOM 26 NZ LYS A 2 7.026 -3.998 4.597 1.00 0.00 N ATOM 0 HA LYS A 2 4.649 -3.145 -1.165 1.00 0.00 H new ATOM 0 HB2 LYS A 2 6.191 -3.396 0.448 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.628 -1.796 0.889 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.823 -3.352 2.269 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.226 -4.403 2.291 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.492 -2.135 2.978 1.00 0.00 H new ATOM 0 HD3 LYS A 2 4.889 -1.659 3.502 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.590 -2.701 5.451 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.914 -4.100 4.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.127 -4.553 5.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.115 -4.628 3.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.770 -3.272 4.560 1.00 0.00 H new ATOM 39 N THR A 3 2.156 -3.859 0.764 1.00 0.00 N ATOM 40 CA THR A 3 1.184 -4.887 1.096 1.00 0.00 C ATOM 41 C THR A 3 0.417 -5.319 -0.155 1.00 0.00 C ATOM 42 O THR A 3 -0.031 -6.461 -0.249 1.00 0.00 O ATOM 43 CB THR A 3 0.281 -4.343 2.205 1.00 0.00 C ATOM 44 OG1 THR A 3 1.185 -3.998 3.251 1.00 0.00 O ATOM 45 CG2 THR A 3 -0.607 -5.426 2.821 1.00 0.00 C ATOM 0 H THR A 3 1.921 -2.925 1.101 1.00 0.00 H new ATOM 0 HA THR A 3 1.672 -5.788 1.467 1.00 0.00 H new ATOM 0 HB THR A 3 -0.345 -3.545 1.805 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.683 -3.635 4.010 1.00 0.00 H new ATOM 0 HG21 THR A 3 -1.227 -4.987 3.602 1.00 0.00 H new ATOM 0 HG22 THR A 3 -1.245 -5.856 2.049 1.00 0.00 H new ATOM 0 HG23 THR A 3 0.018 -6.208 3.251 1.00 0.00 H new ATOM 53 N ASP A 4 0.291 -4.384 -1.085 1.00 0.00 N ATOM 54 CA ASP A 4 -0.414 -4.654 -2.327 1.00 0.00 C ATOM 55 C ASP A 4 0.546 -5.309 -3.322 1.00 0.00 C ATOM 56 O ASP A 4 0.113 -5.962 -4.270 1.00 0.00 O ATOM 57 CB ASP A 4 -0.937 -3.361 -2.956 1.00 0.00 C ATOM 58 CG ASP A 4 -1.966 -3.555 -4.072 1.00 0.00 C ATOM 59 OD1 ASP A 4 -2.790 -4.481 -4.027 1.00 0.00 O ATOM 60 OD2 ASP A 4 -1.899 -2.695 -5.031 1.00 0.00 O ATOM 0 H ASP A 4 0.665 -3.439 -1.004 1.00 0.00 H new ATOM 0 HA ASP A 4 -1.254 -5.311 -2.101 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -1.384 -2.748 -2.173 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.091 -2.801 -3.355 1.00 0.00 H new ATOM 66 N SER A 5 1.832 -5.112 -3.071 1.00 0.00 N ATOM 67 CA SER A 5 2.858 -5.675 -3.933 1.00 0.00 C ATOM 68 C SER A 5 2.849 -7.202 -3.827 1.00 0.00 C ATOM 69 O SER A 5 3.396 -7.890 -4.688 1.00 0.00 O ATOM 70 CB SER A 5 4.240 -5.126 -3.575 1.00 0.00 C ATOM 71 OG SER A 5 4.629 -4.059 -4.435 1.00 0.00 O ATOM 0 H SER A 5 2.187 -4.570 -2.283 1.00 0.00 H new ATOM 0 HA SER A 5 2.638 -5.387 -4.961 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.235 -4.776 -2.543 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.976 -5.928 -3.636 1.00 0.00 H new ATOM 0 HG SER A 5 5.516 -3.735 -4.173 1.00 0.00 H new ATOM 77 N PHE A 6 2.223 -7.686 -2.765 1.00 0.00 N ATOM 78 CA PHE A 6 2.136 -9.119 -2.536 1.00 0.00 C ATOM 79 C PHE A 6 1.292 -9.797 -3.618 1.00 0.00 C ATOM 80 O PHE A 6 1.335 -11.016 -3.770 1.00 0.00 O ATOM 81 CB PHE A 6 1.458 -9.315 -1.179 1.00 0.00 C ATOM 82 CG PHE A 6 2.434 -9.486 -0.014 1.00 0.00 C ATOM 83 CD1 PHE A 6 3.144 -8.418 0.441 1.00 0.00 C ATOM 84 CD2 PHE A 6 2.593 -10.706 0.566 1.00 0.00 C ATOM 85 CE1 PHE A 6 4.050 -8.578 1.523 1.00 0.00 C ATOM 86 CE2 PHE A 6 3.500 -10.865 1.648 1.00 0.00 C ATOM 87 CZ PHE A 6 4.209 -9.797 2.103 1.00 0.00 C ATOM 0 H PHE A 6 1.771 -7.112 -2.053 1.00 0.00 H new ATOM 0 HA PHE A 6 3.132 -9.561 -2.560 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.816 -8.458 -0.978 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.813 -10.192 -1.230 1.00 0.00 H new ATOM 0 HD1 PHE A 6 3.019 -7.450 -0.020 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.030 -11.554 0.204 1.00 0.00 H new ATOM 0 HE1 PHE A 6 4.613 -7.731 1.885 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.626 -11.833 2.109 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.899 -9.918 2.925 1.00 0.00 H new ATOM 97 N VAL A 7 0.544 -8.976 -4.341 1.00 0.00 N ATOM 98 CA VAL A 7 -0.308 -9.481 -5.403 1.00 0.00 C ATOM 99 C VAL A 7 0.561 -10.109 -6.494 1.00 0.00 C ATOM 100 O VAL A 7 0.089 -10.943 -7.266 1.00 0.00 O ATOM 101 CB VAL A 7 -1.209 -8.361 -5.928 1.00 0.00 C ATOM 102 CG1 VAL A 7 -2.172 -8.886 -6.995 1.00 0.00 C ATOM 103 CG2 VAL A 7 -1.971 -7.689 -4.785 1.00 0.00 C ATOM 0 H VAL A 7 0.511 -7.965 -4.212 1.00 0.00 H new ATOM 0 HA VAL A 7 -0.968 -10.261 -5.024 1.00 0.00 H new ATOM 0 HB VAL A 7 -0.572 -7.609 -6.393 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -2.801 -8.070 -7.351 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -1.602 -9.296 -7.829 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -2.800 -9.667 -6.566 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -2.604 -6.897 -5.186 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -2.592 -8.428 -4.278 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -1.261 -7.263 -4.076 1.00 0.00 H new ATOM 113 N GLY A 8 1.817 -9.686 -6.522 1.00 0.00 N ATOM 114 CA GLY A 8 2.757 -10.197 -7.505 1.00 0.00 C ATOM 115 C GLY A 8 3.036 -11.684 -7.276 1.00 0.00 C ATOM 116 O GLY A 8 3.601 -12.354 -8.139 1.00 0.00 O ATOM 0 H GLY A 8 2.205 -8.995 -5.880 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.356 -10.049 -8.508 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.689 -9.635 -7.448 1.00 0.00 H new ATOM 120 N LEU A 9 2.626 -12.157 -6.108 1.00 0.00 N ATOM 121 CA LEU A 9 2.825 -13.552 -5.754 1.00 0.00 C ATOM 122 C LEU A 9 1.792 -14.412 -6.486 1.00 0.00 C ATOM 123 O LEU A 9 1.995 -15.611 -6.670 1.00 0.00 O ATOM 124 CB LEU A 9 2.805 -13.728 -4.235 1.00 0.00 C ATOM 125 CG LEU A 9 3.886 -14.639 -3.650 1.00 0.00 C ATOM 126 CD1 LEU A 9 4.609 -13.956 -2.487 1.00 0.00 C ATOM 127 CD2 LEU A 9 3.302 -15.994 -3.246 1.00 0.00 C ATOM 0 H LEU A 9 2.157 -11.599 -5.395 1.00 0.00 H new ATOM 0 HA LEU A 9 3.809 -13.890 -6.078 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.898 -12.745 -3.774 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.831 -14.123 -3.948 1.00 0.00 H new ATOM 0 HG LEU A 9 4.629 -14.827 -4.425 1.00 0.00 H new ATOM 0 HD11 LEU A 9 5.372 -14.625 -2.090 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.079 -13.038 -2.840 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.891 -13.717 -1.702 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.092 -16.622 -2.833 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.526 -15.846 -2.495 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.872 -16.480 -4.121 1.00 0.00 H new ATOM 139 N MET A 10 0.706 -13.765 -6.884 1.00 0.00 N ATOM 140 CA MET A 10 -0.359 -14.455 -7.591 1.00 0.00 C ATOM 141 C MET A 10 -0.024 -14.603 -9.077 1.00 0.00 C ATOM 142 O MET A 10 0.733 -13.807 -9.628 1.00 0.00 O ATOM 143 CB MET A 10 -1.665 -13.672 -7.438 1.00 0.00 C ATOM 144 CG MET A 10 -2.783 -14.303 -8.271 1.00 0.00 C ATOM 145 SD MET A 10 -3.163 -13.261 -9.670 1.00 0.00 S ATOM 146 CE MET A 10 -4.169 -14.382 -10.627 1.00 0.00 C ATOM 0 H MET A 10 0.541 -12.770 -6.730 1.00 0.00 H new ATOM 0 HA MET A 10 -0.469 -15.451 -7.161 1.00 0.00 H new ATOM 0 HB2 MET A 10 -1.958 -13.648 -6.388 1.00 0.00 H new ATOM 0 HB3 MET A 10 -1.513 -12.639 -7.750 1.00 0.00 H new ATOM 0 HG2 MET A 10 -2.478 -15.291 -8.615 1.00 0.00 H new ATOM 0 HG3 MET A 10 -3.673 -14.440 -7.657 1.00 0.00 H new ATOM 0 HE1 MET A 10 -4.494 -13.888 -11.543 1.00 0.00 H new ATOM 0 HE2 MET A 10 -3.587 -15.268 -10.880 1.00 0.00 H new ATOM 0 HE3 MET A 10 -5.042 -14.676 -10.044 1.00 0.00 H new