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+ 135:sc= 0.0822 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0702 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.486 0.566 0.180 1.00 0.00 N ATOM 2 CA CYS A 1 2.858 -0.369 1.097 1.00 0.00 C ATOM 3 C CYS A 1 3.105 -1.795 0.654 1.00 0.00 C ATOM 4 O CYS A 1 3.285 -2.063 -0.535 1.00 0.00 O ATOM 5 CB CYS A 1 1.357 -0.074 1.234 1.00 0.00 C ATOM 6 SG CYS A 1 0.977 1.492 2.113 1.00 0.00 S ATOM 0 H1 CYS A 1 2.823 1.337 -0.038 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.343 0.960 0.618 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.742 0.072 -0.698 1.00 0.00 H new ATOM 0 HA CYS A 1 3.308 -0.244 2.082 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.913 -0.037 0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.882 -0.900 1.764 1.00 0.00 H new ATOM 13 N TYR A 2 3.184 -2.695 1.616 1.00 0.00 N ATOM 14 CA TYR A 2 3.381 -4.108 1.348 1.00 0.00 C ATOM 15 C TYR A 2 2.019 -4.764 1.326 1.00 0.00 C ATOM 16 O TYR A 2 1.776 -5.743 0.612 1.00 0.00 O ATOM 17 CB TYR A 2 4.217 -4.759 2.453 1.00 0.00 C ATOM 18 CG TYR A 2 5.504 -4.044 2.793 1.00 0.00 C ATOM 19 CD1 TYR A 2 6.616 -4.119 1.968 1.00 0.00 C ATOM 20 CD2 TYR A 2 5.604 -3.297 3.953 1.00 0.00 C ATOM 21 CE1 TYR A 2 7.788 -3.470 2.297 1.00 0.00 C ATOM 22 CE2 TYR A 2 6.765 -2.652 4.291 1.00 0.00 C ATOM 23 CZ TYR A 2 7.854 -2.737 3.463 1.00 0.00 C ATOM 24 OH TYR A 2 9.014 -2.099 3.805 1.00 0.00 O ATOM 0 H TYR A 2 3.113 -2.467 2.608 1.00 0.00 H new ATOM 0 HA TYR A 2 3.903 -4.230 0.399 1.00 0.00 H new ATOM 0 HB2 TYR A 2 3.608 -4.826 3.355 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.456 -5.779 2.153 1.00 0.00 H new ATOM 0 HD1 TYR A 2 6.564 -4.694 1.055 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.748 -3.220 4.607 1.00 0.00 H new ATOM 0 HE1 TYR A 2 8.647 -3.536 1.646 1.00 0.00 H new ATOM 0 HE2 TYR A 2 6.822 -2.080 5.205 1.00 0.00 H new ATOM 0 HH TYR A 2 8.890 -1.627 4.655 1.00 0.00 H new ATOM 34 N ILE A 3 1.129 -4.209 2.112 1.00 0.00 N ATOM 35 CA ILE A 3 -0.224 -4.677 2.182 1.00 0.00 C ATOM 36 C ILE A 3 -0.987 -4.034 1.031 1.00 0.00 C ATOM 37 O ILE A 3 -0.844 -2.828 0.785 1.00 0.00 O ATOM 38 CB ILE A 3 -0.866 -4.276 3.540 1.00 0.00 C ATOM 39 CG1 ILE A 3 0.029 -4.740 4.700 1.00 0.00 C ATOM 40 CG2 ILE A 3 -2.268 -4.869 3.684 1.00 0.00 C ATOM 41 CD1 ILE A 3 -0.463 -4.338 6.069 1.00 0.00 C ATOM 0 H ILE A 3 1.329 -3.416 2.722 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.257 -5.764 2.107 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.956 -3.190 3.568 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.116 -5.826 4.663 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.030 -4.335 4.554 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.692 -4.572 4.643 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.903 -4.502 2.877 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.210 -5.956 3.634 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.228 -4.707 6.827 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.522 -3.251 6.130 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.451 -4.765 6.241 1.00 0.00 H new ATOM 53 N GLN A 4 -1.785 -4.826 0.338 1.00 0.00 N ATOM 54 CA GLN A 4 -2.526 -4.375 -0.840 1.00 0.00 C ATOM 55 C GLN A 4 -3.716 -3.514 -0.420 1.00 0.00 C ATOM 56 O GLN A 4 -4.297 -2.771 -1.209 1.00 0.00 O ATOM 57 CB GLN A 4 -2.961 -5.578 -1.697 1.00 0.00 C ATOM 58 CG GLN A 4 -3.621 -5.195 -3.006 1.00 0.00 C ATOM 59 CD GLN A 4 -4.053 -6.381 -3.847 1.00 0.00 C ATOM 60 OE1 GLN A 4 -3.446 -7.454 -3.807 1.00 0.00 O ATOM 61 NE2 GLN A 4 -5.089 -6.206 -4.621 1.00 0.00 N ATOM 0 H GLN A 4 -1.942 -5.806 0.573 1.00 0.00 H new ATOM 0 HA GLN A 4 -1.873 -3.756 -1.456 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.088 -6.195 -1.909 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.652 -6.192 -1.119 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.493 -4.575 -2.794 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -2.929 -4.584 -3.585 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -5.571 -5.307 -4.633 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -5.417 -6.968 -5.214 1.00 0.00 H new ATOM 70 N GLY A 5 -4.009 -3.573 0.842 1.00 0.00 N ATOM 71 CA GLY A 5 -5.063 -2.775 1.441 1.00 0.00 C ATOM 72 C GLY A 5 -4.559 -1.380 1.776 1.00 0.00 C ATOM 73 O GLY A 5 -4.822 -0.837 2.852 1.00 0.00 O ATOM 0 H GLY A 5 -3.524 -4.180 1.503 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.908 -2.707 0.756 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.425 -3.263 2.346 1.00 0.00 H new ATOM 77 N CYS A 6 -3.826 -0.831 0.860 1.00 0.00 N ATOM 78 CA CYS A 6 -3.236 0.455 0.973 1.00 0.00 C ATOM 79 C CYS A 6 -3.131 1.051 -0.396 1.00 0.00 C ATOM 80 O CYS A 6 -2.433 0.523 -1.256 1.00 0.00 O ATOM 81 CB CYS A 6 -1.840 0.374 1.601 1.00 0.00 C ATOM 82 SG CYS A 6 -0.911 1.960 1.538 1.00 0.00 S ATOM 0 H CYS A 6 -3.616 -1.292 -0.025 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.860 1.074 1.618 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.936 0.060 2.640 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.264 -0.396 1.087 1.00 0.00 H new ATOM 87 N THR A 7 -3.862 2.082 -0.620 1.00 0.00 N ATOM 88 CA THR A 7 -3.818 2.790 -1.854 1.00 0.00 C ATOM 89 C THR A 7 -3.584 4.261 -1.562 1.00 0.00 C ATOM 90 O THR A 7 -4.090 4.790 -0.552 1.00 0.00 O ATOM 91 CB THR A 7 -5.129 2.591 -2.633 1.00 0.00 C ATOM 92 OG1 THR A 7 -6.243 2.759 -1.734 1.00 0.00 O ATOM 93 CG2 THR A 7 -5.182 1.203 -3.270 1.00 0.00 C ATOM 0 H THR A 7 -4.520 2.467 0.058 1.00 0.00 H new ATOM 0 HA THR A 7 -3.004 2.408 -2.471 1.00 0.00 H new ATOM 0 HB THR A 7 -5.179 3.332 -3.431 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.082 2.635 -2.226 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.119 1.088 -3.815 1.00 0.00 H new ATOM 0 HG22 THR A 7 -4.345 1.087 -3.959 1.00 0.00 H new ATOM 0 HG23 THR A 7 -5.119 0.443 -2.491 1.00 0.00 H new ATOM 101 N LEU A 8 -2.796 4.905 -2.377 1.00 0.00 N ATOM 102 CA LEU A 8 -2.506 6.313 -2.191 1.00 0.00 C ATOM 103 C LEU A 8 -3.639 7.148 -2.736 1.00 0.00 C ATOM 104 O LEU A 8 -4.176 6.862 -3.802 1.00 0.00 O ATOM 105 CB LEU A 8 -1.158 6.729 -2.825 1.00 0.00 C ATOM 106 CG LEU A 8 0.141 6.307 -2.092 1.00 0.00 C ATOM 107 CD1 LEU A 8 0.321 4.795 -2.046 1.00 0.00 C ATOM 108 CD2 LEU A 8 1.350 6.968 -2.734 1.00 0.00 C ATOM 0 H LEU A 8 -2.337 4.481 -3.183 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.412 6.491 -1.120 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.122 6.320 -3.835 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -1.152 7.815 -2.920 1.00 0.00 H new ATOM 0 HG LEU A 8 0.051 6.647 -1.060 1.00 0.00 H new ATOM 0 HD11 LEU A 8 1.246 4.554 -1.522 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -0.521 4.344 -1.521 1.00 0.00 H new ATOM 0 HD13 LEU A 8 0.367 4.403 -3.062 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.254 6.662 -2.208 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.418 6.665 -3.779 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.246 8.051 -2.676 1.00 0.00 H new ATOM 120 N SER A 9 -4.056 8.125 -1.984 1.00 0.00 N ATOM 121 CA SER A 9 -5.141 8.991 -2.374 1.00 0.00 C ATOM 122 C SER A 9 -4.926 10.384 -1.790 1.00 0.00 C ATOM 123 O SER A 9 -5.441 10.712 -0.714 1.00 0.00 O ATOM 124 CB SER A 9 -6.470 8.394 -1.894 1.00 0.00 C ATOM 125 OG SER A 9 -6.631 7.065 -2.400 1.00 0.00 O ATOM 0 H SER A 9 -3.652 8.349 -1.074 1.00 0.00 H new ATOM 0 HA SER A 9 -5.171 9.077 -3.460 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.498 8.381 -0.804 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.298 9.020 -2.227 1.00 0.00 H new ATOM 0 HG SER A 9 -7.482 6.696 -2.085 1.00 0.00 H new HETATM 131 N NH2 A 10 -4.158 11.185 -2.472 1.00 0.00 N TER 134 NH2 A 10