USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 66 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 CYS N :NH3+ 156:sc= 0.193 (180deg=0.0487) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.823 0.756 0.585 1.00 0.00 N ATOM 2 CA CYS A 1 2.864 -0.211 1.077 1.00 0.00 C ATOM 3 C CYS A 1 3.301 -1.611 0.690 1.00 0.00 C ATOM 4 O CYS A 1 3.882 -1.813 -0.386 1.00 0.00 O ATOM 5 CB CYS A 1 1.480 0.098 0.506 1.00 0.00 C ATOM 6 SG CYS A 1 0.839 1.750 0.964 1.00 0.00 S ATOM 0 H1 CYS A 1 3.360 1.681 0.479 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.610 0.838 1.260 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.189 0.444 -0.337 1.00 0.00 H new ATOM 0 HA CYS A 1 2.813 -0.151 2.164 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.522 0.024 -0.581 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.778 -0.661 0.851 1.00 0.00 H new ATOM 13 N TYR A 2 3.088 -2.564 1.574 1.00 0.00 N ATOM 14 CA TYR A 2 3.416 -3.951 1.302 1.00 0.00 C ATOM 15 C TYR A 2 2.188 -4.818 1.517 1.00 0.00 C ATOM 16 O TYR A 2 2.247 -6.042 1.435 1.00 0.00 O ATOM 17 CB TYR A 2 4.585 -4.427 2.179 1.00 0.00 C ATOM 18 CG TYR A 2 5.860 -3.628 1.987 1.00 0.00 C ATOM 19 CD1 TYR A 2 6.799 -3.984 1.028 1.00 0.00 C ATOM 20 CD2 TYR A 2 6.121 -2.518 2.767 1.00 0.00 C ATOM 21 CE1 TYR A 2 7.953 -3.252 0.857 1.00 0.00 C ATOM 22 CE2 TYR A 2 7.266 -1.784 2.602 1.00 0.00 C ATOM 23 CZ TYR A 2 8.180 -2.151 1.649 1.00 0.00 C ATOM 24 OH TYR A 2 9.334 -1.422 1.501 1.00 0.00 O ATOM 0 H TYR A 2 2.685 -2.402 2.497 1.00 0.00 H new ATOM 0 HA TYR A 2 3.733 -4.038 0.263 1.00 0.00 H new ATOM 0 HB2 TYR A 2 4.287 -4.372 3.226 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.788 -5.475 1.960 1.00 0.00 H new ATOM 0 HD1 TYR A 2 6.622 -4.849 0.406 1.00 0.00 H new ATOM 0 HD2 TYR A 2 5.408 -2.223 3.522 1.00 0.00 H new ATOM 0 HE1 TYR A 2 8.674 -3.540 0.107 1.00 0.00 H new ATOM 0 HE2 TYR A 2 7.448 -0.918 3.221 1.00 0.00 H new ATOM 0 HH TYR A 2 9.334 -0.677 2.138 1.00 0.00 H new ATOM 34 N ILE A 3 1.082 -4.174 1.796 1.00 0.00 N ATOM 35 CA ILE A 3 -0.186 -4.838 1.965 1.00 0.00 C ATOM 36 C ILE A 3 -1.100 -4.311 0.866 1.00 0.00 C ATOM 37 O ILE A 3 -0.966 -3.150 0.462 1.00 0.00 O ATOM 38 CB ILE A 3 -0.794 -4.539 3.374 1.00 0.00 C ATOM 39 CG1 ILE A 3 0.211 -4.917 4.470 1.00 0.00 C ATOM 40 CG2 ILE A 3 -2.094 -5.314 3.583 1.00 0.00 C ATOM 41 CD1 ILE A 3 -0.228 -4.553 5.870 1.00 0.00 C ATOM 0 H ILE A 3 1.037 -3.162 1.913 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.068 -5.919 1.897 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.012 -3.472 3.431 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.391 -5.991 4.426 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.161 -4.425 4.261 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.497 -5.089 4.570 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.817 -5.024 2.821 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.896 -6.383 3.507 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.540 -4.855 6.582 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.380 -3.476 5.935 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.161 -5.066 6.104 1.00 0.00 H new ATOM 53 N GLN A 4 -2.031 -5.132 0.393 1.00 0.00 N ATOM 54 CA GLN A 4 -2.890 -4.767 -0.731 1.00 0.00 C ATOM 55 C GLN A 4 -3.967 -3.757 -0.307 1.00 0.00 C ATOM 56 O GLN A 4 -4.698 -3.193 -1.130 1.00 0.00 O ATOM 57 CB GLN A 4 -3.498 -6.026 -1.329 1.00 0.00 C ATOM 58 CG GLN A 4 -4.115 -5.854 -2.692 1.00 0.00 C ATOM 59 CD GLN A 4 -4.591 -7.165 -3.261 1.00 0.00 C ATOM 60 OE1 GLN A 4 -5.735 -7.563 -3.076 1.00 0.00 O ATOM 61 NE2 GLN A 4 -3.720 -7.867 -3.925 1.00 0.00 N ATOM 0 H GLN A 4 -2.212 -6.061 0.773 1.00 0.00 H new ATOM 0 HA GLN A 4 -2.289 -4.274 -1.495 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.723 -6.790 -1.392 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -4.261 -6.401 -0.647 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.953 -5.161 -2.626 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.385 -5.408 -3.368 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -2.775 -7.509 -4.063 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.982 -8.775 -4.308 1.00 0.00 H new ATOM 70 N GLY A 5 -4.007 -3.493 0.974 1.00 0.00 N ATOM 71 CA GLY A 5 -4.925 -2.530 1.539 1.00 0.00 C ATOM 72 C GLY A 5 -4.363 -1.127 1.442 1.00 0.00 C ATOM 73 O GLY A 5 -4.362 -0.361 2.408 1.00 0.00 O ATOM 0 H GLY A 5 -3.401 -3.942 1.661 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.880 -2.581 1.015 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.120 -2.777 2.583 1.00 0.00 H new ATOM 77 N CYS A 6 -3.878 -0.816 0.288 1.00 0.00 N ATOM 78 CA CYS A 6 -3.286 0.438 -0.017 1.00 0.00 C ATOM 79 C CYS A 6 -3.529 0.689 -1.477 1.00 0.00 C ATOM 80 O CYS A 6 -2.991 -0.023 -2.332 1.00 0.00 O ATOM 81 CB CYS A 6 -1.782 0.389 0.273 1.00 0.00 C ATOM 82 SG CYS A 6 -0.878 1.930 -0.099 1.00 0.00 S ATOM 0 H CYS A 6 -3.885 -1.460 -0.503 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.715 1.236 0.589 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.637 0.145 1.325 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.341 -0.423 -0.306 1.00 0.00 H new ATOM 87 N THR A 7 -4.394 1.622 -1.772 1.00 0.00 N ATOM 88 CA THR A 7 -4.704 1.927 -3.132 1.00 0.00 C ATOM 89 C THR A 7 -3.552 2.724 -3.734 1.00 0.00 C ATOM 90 O THR A 7 -2.911 3.527 -3.039 1.00 0.00 O ATOM 91 CB THR A 7 -5.995 2.749 -3.205 1.00 0.00 C ATOM 92 OG1 THR A 7 -6.992 2.130 -2.365 1.00 0.00 O ATOM 93 CG2 THR A 7 -6.531 2.819 -4.632 1.00 0.00 C ATOM 0 H THR A 7 -4.895 2.182 -1.082 1.00 0.00 H new ATOM 0 HA THR A 7 -4.846 1.002 -3.690 1.00 0.00 H new ATOM 0 HB THR A 7 -5.775 3.762 -2.868 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.822 2.650 -2.404 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.447 3.409 -4.648 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.787 3.286 -5.278 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.742 1.812 -4.991 1.00 0.00 H new ATOM 101 N LEU A 8 -3.279 2.481 -4.983 1.00 0.00 N ATOM 102 CA LEU A 8 -2.254 3.194 -5.704 1.00 0.00 C ATOM 103 C LEU A 8 -2.737 4.601 -5.940 1.00 0.00 C ATOM 104 O LEU A 8 -3.655 4.826 -6.736 1.00 0.00 O ATOM 105 CB LEU A 8 -1.927 2.490 -7.021 1.00 0.00 C ATOM 106 CG LEU A 8 -1.357 1.076 -6.891 1.00 0.00 C ATOM 107 CD1 LEU A 8 -1.170 0.448 -8.261 1.00 0.00 C ATOM 108 CD2 LEU A 8 -0.031 1.091 -6.131 1.00 0.00 C ATOM 0 H LEU A 8 -3.764 1.776 -5.539 1.00 0.00 H new ATOM 0 HA LEU A 8 -1.333 3.218 -5.121 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -2.835 2.443 -7.622 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.212 3.101 -7.571 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.070 0.476 -6.326 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.764 -0.557 -8.148 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.132 0.396 -8.772 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -0.480 1.054 -8.848 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.354 0.074 -6.051 1.00 0.00 H new ATOM 0 HD22 LEU A 8 0.688 1.711 -6.666 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -0.189 1.498 -5.132 1.00 0.00 H new ATOM 120 N SER A 9 -2.147 5.518 -5.201 1.00 0.00 N ATOM 121 CA SER A 9 -2.533 6.918 -5.168 1.00 0.00 C ATOM 122 C SER A 9 -3.960 7.041 -4.620 1.00 0.00 C ATOM 123 O SER A 9 -4.906 7.341 -5.353 1.00 0.00 O ATOM 124 CB SER A 9 -2.406 7.562 -6.560 1.00 0.00 C ATOM 125 OG SER A 9 -1.081 7.402 -7.072 1.00 0.00 O ATOM 0 H SER A 9 -1.361 5.305 -4.587 1.00 0.00 H new ATOM 0 HA SER A 9 -1.856 7.458 -4.506 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.123 7.107 -7.243 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.652 8.622 -6.500 1.00 0.00 H new ATOM 0 HG SER A 9 -1.020 7.816 -7.958 1.00 0.00 H new HETATM 131 N NH2 A 10 -4.110 6.791 -3.341 1.00 0.00 N TER 134 NH2 A 10