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+ 159:sc= 0.195 (180deg=0.0413) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-0.86) 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 3.521 0.604 0.402 1.00 0.00 N ATOM 2 CA CYS A 1 2.676 -0.293 1.161 1.00 0.00 C ATOM 3 C CYS A 1 2.906 -1.705 0.682 1.00 0.00 C ATOM 4 O CYS A 1 2.847 -1.970 -0.511 1.00 0.00 O ATOM 5 CB CYS A 1 1.207 0.086 0.974 1.00 0.00 C ATOM 6 SG CYS A 1 0.794 1.807 1.451 1.00 0.00 S ATOM 0 H1 CYS A 1 3.137 1.569 0.454 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.483 0.592 0.797 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.551 0.296 -0.591 1.00 0.00 H new ATOM 0 HA CYS A 1 2.923 -0.218 2.220 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.938 -0.061 -0.072 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.592 -0.597 1.560 1.00 0.00 H new ATOM 13 N TYR A 2 3.156 -2.606 1.601 1.00 0.00 N ATOM 14 CA TYR A 2 3.412 -3.999 1.277 1.00 0.00 C ATOM 15 C TYR A 2 2.083 -4.756 1.245 1.00 0.00 C ATOM 16 O TYR A 2 1.892 -5.708 0.468 1.00 0.00 O ATOM 17 CB TYR A 2 4.362 -4.587 2.336 1.00 0.00 C ATOM 18 CG TYR A 2 4.664 -6.063 2.210 1.00 0.00 C ATOM 19 CD1 TYR A 2 5.567 -6.539 1.269 1.00 0.00 C ATOM 20 CD2 TYR A 2 4.053 -6.979 3.052 1.00 0.00 C ATOM 21 CE1 TYR A 2 5.843 -7.887 1.171 1.00 0.00 C ATOM 22 CE2 TYR A 2 4.322 -8.319 2.959 1.00 0.00 C ATOM 23 CZ TYR A 2 5.213 -8.772 2.020 1.00 0.00 C ATOM 24 OH TYR A 2 5.473 -10.113 1.930 1.00 0.00 O ATOM 0 H TYR A 2 3.189 -2.399 2.599 1.00 0.00 H new ATOM 0 HA TYR A 2 3.883 -4.089 0.298 1.00 0.00 H new ATOM 0 HB2 TYR A 2 5.303 -4.039 2.295 1.00 0.00 H new ATOM 0 HB3 TYR A 2 3.931 -4.407 3.321 1.00 0.00 H new ATOM 0 HD1 TYR A 2 6.060 -5.845 0.605 1.00 0.00 H new ATOM 0 HD2 TYR A 2 3.352 -6.630 3.795 1.00 0.00 H new ATOM 0 HE1 TYR A 2 6.547 -8.246 0.435 1.00 0.00 H new ATOM 0 HE2 TYR A 2 3.834 -9.017 3.623 1.00 0.00 H new ATOM 0 HH TYR A 2 4.946 -10.594 2.602 1.00 0.00 H new ATOM 34 N ILE A 3 1.166 -4.303 2.054 1.00 0.00 N ATOM 35 CA ILE A 3 -0.152 -4.869 2.121 1.00 0.00 C ATOM 36 C ILE A 3 -0.972 -4.257 0.982 1.00 0.00 C ATOM 37 O ILE A 3 -0.791 -3.084 0.651 1.00 0.00 O ATOM 38 CB ILE A 3 -0.816 -4.543 3.492 1.00 0.00 C ATOM 39 CG1 ILE A 3 0.125 -4.950 4.641 1.00 0.00 C ATOM 40 CG2 ILE A 3 -2.156 -5.271 3.632 1.00 0.00 C ATOM 41 CD1 ILE A 3 -0.366 -4.549 6.016 1.00 0.00 C ATOM 0 H ILE A 3 1.315 -3.522 2.692 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.104 -5.954 2.024 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.000 -3.470 3.540 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.263 -6.031 4.617 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.103 -4.500 4.471 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.602 -5.029 4.597 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.827 -4.956 2.833 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.994 -6.347 3.567 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.354 -4.872 6.768 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.476 -3.466 6.061 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.330 -5.020 6.210 1.00 0.00 H new ATOM 53 N GLN A 4 -1.863 -5.039 0.389 1.00 0.00 N ATOM 54 CA GLN A 4 -2.665 -4.586 -0.761 1.00 0.00 C ATOM 55 C GLN A 4 -3.799 -3.660 -0.343 1.00 0.00 C ATOM 56 O GLN A 4 -4.535 -3.135 -1.183 1.00 0.00 O ATOM 57 CB GLN A 4 -3.201 -5.767 -1.558 1.00 0.00 C ATOM 58 CG GLN A 4 -2.123 -6.649 -2.168 1.00 0.00 C ATOM 59 CD GLN A 4 -2.689 -7.885 -2.834 1.00 0.00 C ATOM 60 OE1 GLN A 4 -3.729 -8.407 -2.427 1.00 0.00 O ATOM 61 NE2 GLN A 4 -2.020 -8.371 -3.843 1.00 0.00 N ATOM 0 H GLN A 4 -2.056 -5.997 0.680 1.00 0.00 H new ATOM 0 HA GLN A 4 -1.997 -4.012 -1.403 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.827 -6.376 -0.906 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.842 -5.392 -2.356 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.559 -6.072 -2.901 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.421 -6.949 -1.390 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -1.163 -7.914 -4.154 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -2.354 -9.208 -4.321 1.00 0.00 H new ATOM 70 N GLY A 5 -3.907 -3.427 0.937 1.00 0.00 N ATOM 71 CA GLY A 5 -4.902 -2.520 1.471 1.00 0.00 C ATOM 72 C GLY A 5 -4.367 -1.111 1.464 1.00 0.00 C ATOM 73 O GLY A 5 -4.366 -0.421 2.489 1.00 0.00 O ATOM 0 H GLY A 5 -3.311 -3.858 1.644 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.814 -2.575 0.876 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.166 -2.813 2.487 1.00 0.00 H new ATOM 77 N CYS A 6 -3.882 -0.727 0.314 1.00 0.00 N ATOM 78 CA CYS A 6 -3.254 0.533 0.043 1.00 0.00 C ATOM 79 C CYS A 6 -2.883 0.505 -1.426 1.00 0.00 C ATOM 80 O CYS A 6 -2.369 -0.509 -1.905 1.00 0.00 O ATOM 81 CB CYS A 6 -1.980 0.685 0.894 1.00 0.00 C ATOM 82 SG CYS A 6 -0.980 2.166 0.522 1.00 0.00 S ATOM 0 H CYS A 6 -3.919 -1.327 -0.510 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.916 1.366 0.280 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.264 0.711 1.946 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.359 -0.200 0.753 1.00 0.00 H new ATOM 87 N THR A 7 -3.176 1.545 -2.155 1.00 0.00 N ATOM 88 CA THR A 7 -2.841 1.560 -3.553 1.00 0.00 C ATOM 89 C THR A 7 -1.565 2.382 -3.785 1.00 0.00 C ATOM 90 O THR A 7 -1.340 3.414 -3.141 1.00 0.00 O ATOM 91 CB THR A 7 -3.998 2.126 -4.384 1.00 0.00 C ATOM 92 OG1 THR A 7 -5.224 1.497 -3.961 1.00 0.00 O ATOM 93 CG2 THR A 7 -3.795 1.839 -5.866 1.00 0.00 C ATOM 0 H THR A 7 -3.641 2.385 -1.811 1.00 0.00 H new ATOM 0 HA THR A 7 -2.661 0.534 -3.873 1.00 0.00 H new ATOM 0 HB THR A 7 -4.039 3.205 -4.235 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.972 1.853 -4.485 1.00 0.00 H new ATOM 0 HG21 THR A 7 -4.629 2.251 -6.434 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.865 2.299 -6.202 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.745 0.762 -6.024 1.00 0.00 H new ATOM 101 N LEU A 8 -0.751 1.916 -4.682 1.00 0.00 N ATOM 102 CA LEU A 8 0.500 2.553 -5.022 1.00 0.00 C ATOM 103 C LEU A 8 0.256 3.635 -6.062 1.00 0.00 C ATOM 104 O LEU A 8 -0.433 3.396 -7.064 1.00 0.00 O ATOM 105 CB LEU A 8 1.484 1.497 -5.565 1.00 0.00 C ATOM 106 CG LEU A 8 2.877 1.985 -5.999 1.00 0.00 C ATOM 107 CD1 LEU A 8 3.623 2.615 -4.839 1.00 0.00 C ATOM 108 CD2 LEU A 8 3.680 0.829 -6.572 1.00 0.00 C ATOM 0 H LEU A 8 -0.935 1.065 -5.213 1.00 0.00 H new ATOM 0 HA LEU A 8 0.931 3.013 -4.133 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.618 0.735 -4.797 1.00 0.00 H new ATOM 0 HB3 LEU A 8 1.016 1.009 -6.420 1.00 0.00 H new ATOM 0 HG LEU A 8 2.745 2.746 -6.768 1.00 0.00 H new ATOM 0 HD11 LEU A 8 4.604 2.950 -5.176 1.00 0.00 H new ATOM 0 HD12 LEU A 8 3.058 3.468 -4.463 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.745 1.881 -4.043 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.664 1.185 -6.876 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.793 0.054 -5.814 1.00 0.00 H new ATOM 0 HD23 LEU A 8 3.160 0.418 -7.437 1.00 0.00 H new ATOM 120 N SER A 9 0.768 4.818 -5.821 1.00 0.00 N ATOM 121 CA SER A 9 0.646 5.890 -6.771 1.00 0.00 C ATOM 122 C SER A 9 1.748 5.754 -7.834 1.00 0.00 C ATOM 123 O SER A 9 1.564 5.077 -8.838 1.00 0.00 O ATOM 124 CB SER A 9 0.711 7.245 -6.060 1.00 0.00 C ATOM 125 OG SER A 9 -0.269 7.332 -5.025 1.00 0.00 O ATOM 0 H SER A 9 1.275 5.060 -4.970 1.00 0.00 H new ATOM 0 HA SER A 9 -0.322 5.832 -7.268 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.705 7.389 -5.636 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.553 8.046 -6.782 1.00 0.00 H new ATOM 0 HG SER A 9 -0.205 8.206 -4.586 1.00 0.00 H new HETATM 131 N NH2 A 10 2.900 6.348 -7.595 1.00 0.00 N TER 134 NH2 A 10