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+ 147:sc= 0.211 (180deg=0.0355) 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 42:sc= 0.0801 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.523 0.462 0.239 1.00 0.00 N ATOM 2 CA CYS A 1 2.666 -0.403 1.026 1.00 0.00 C ATOM 3 C CYS A 1 2.909 -1.844 0.617 1.00 0.00 C ATOM 4 O CYS A 1 2.809 -2.178 -0.564 1.00 0.00 O ATOM 5 CB CYS A 1 1.192 -0.061 0.789 1.00 0.00 C ATOM 6 SG CYS A 1 0.735 1.690 1.072 1.00 0.00 S ATOM 0 H1 CYS A 1 3.040 1.367 0.068 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.409 0.635 0.755 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.736 0.005 -0.671 1.00 0.00 H new ATOM 0 HA CYS A 1 2.897 -0.261 2.082 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.936 -0.324 -0.237 1.00 0.00 H new ATOM 0 HB3 CYS A 1 0.582 -0.688 1.440 1.00 0.00 H new ATOM 13 N TYR A 2 3.238 -2.694 1.572 1.00 0.00 N ATOM 14 CA TYR A 2 3.440 -4.101 1.295 1.00 0.00 C ATOM 15 C TYR A 2 2.103 -4.825 1.445 1.00 0.00 C ATOM 16 O TYR A 2 1.918 -5.955 0.981 1.00 0.00 O ATOM 17 CB TYR A 2 4.531 -4.692 2.220 1.00 0.00 C ATOM 18 CG TYR A 2 4.820 -6.171 2.011 1.00 0.00 C ATOM 19 CD1 TYR A 2 5.260 -6.652 0.786 1.00 0.00 C ATOM 20 CD2 TYR A 2 4.655 -7.079 3.044 1.00 0.00 C ATOM 21 CE1 TYR A 2 5.520 -7.996 0.598 1.00 0.00 C ATOM 22 CE2 TYR A 2 4.914 -8.419 2.867 1.00 0.00 C ATOM 23 CZ TYR A 2 5.345 -8.873 1.642 1.00 0.00 C ATOM 24 OH TYR A 2 5.597 -10.214 1.465 1.00 0.00 O ATOM 0 H TYR A 2 3.371 -2.432 2.549 1.00 0.00 H new ATOM 0 HA TYR A 2 3.796 -4.234 0.274 1.00 0.00 H new ATOM 0 HB2 TYR A 2 5.454 -4.132 2.071 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.229 -4.539 3.256 1.00 0.00 H new ATOM 0 HD1 TYR A 2 5.402 -5.964 -0.034 1.00 0.00 H new ATOM 0 HD2 TYR A 2 4.316 -6.728 4.008 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.858 -8.355 -0.363 1.00 0.00 H new ATOM 0 HE2 TYR A 2 4.780 -9.111 3.686 1.00 0.00 H new ATOM 0 HH TYR A 2 5.424 -10.693 2.303 1.00 0.00 H new ATOM 34 N ILE A 3 1.177 -4.160 2.089 1.00 0.00 N ATOM 35 CA ILE A 3 -0.171 -4.639 2.202 1.00 0.00 C ATOM 36 C ILE A 3 -0.945 -4.024 1.047 1.00 0.00 C ATOM 37 O ILE A 3 -0.764 -2.832 0.747 1.00 0.00 O ATOM 38 CB ILE A 3 -0.815 -4.214 3.551 1.00 0.00 C ATOM 39 CG1 ILE A 3 0.035 -4.721 4.727 1.00 0.00 C ATOM 40 CG2 ILE A 3 -2.259 -4.717 3.663 1.00 0.00 C ATOM 41 CD1 ILE A 3 -0.498 -4.344 6.091 1.00 0.00 C ATOM 0 H ILE A 3 1.342 -3.266 2.551 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.188 -5.728 2.170 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.845 -3.125 3.586 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.107 -5.807 4.666 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.047 -4.328 4.624 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.681 -4.403 4.618 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.853 -4.301 2.849 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.271 -5.805 3.601 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.162 -4.742 6.862 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.543 -3.258 6.177 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.497 -4.760 6.219 1.00 0.00 H new ATOM 53 N GLN A 4 -1.771 -4.808 0.393 1.00 0.00 N ATOM 54 CA GLN A 4 -2.493 -4.326 -0.779 1.00 0.00 C ATOM 55 C GLN A 4 -3.606 -3.379 -0.405 1.00 0.00 C ATOM 56 O GLN A 4 -3.945 -2.459 -1.150 1.00 0.00 O ATOM 57 CB GLN A 4 -2.975 -5.462 -1.676 1.00 0.00 C ATOM 58 CG GLN A 4 -3.976 -6.400 -1.042 1.00 0.00 C ATOM 59 CD GLN A 4 -4.336 -7.525 -1.967 1.00 0.00 C ATOM 60 OE1 GLN A 4 -5.254 -7.403 -2.767 1.00 0.00 O ATOM 61 NE2 GLN A 4 -3.645 -8.621 -1.860 1.00 0.00 N ATOM 0 H GLN A 4 -1.964 -5.777 0.645 1.00 0.00 H new ATOM 0 HA GLN A 4 -1.779 -3.754 -1.372 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.421 -5.032 -2.573 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -2.110 -6.042 -1.997 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.563 -6.805 -0.118 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -4.876 -5.846 -0.773 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -2.887 -8.682 -1.180 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.861 -9.420 -2.456 1.00 0.00 H new ATOM 70 N GLY A 5 -4.113 -3.571 0.756 1.00 0.00 N ATOM 71 CA GLY A 5 -5.141 -2.715 1.279 1.00 0.00 C ATOM 72 C GLY A 5 -4.521 -1.500 1.907 1.00 0.00 C ATOM 73 O GLY A 5 -4.489 -1.357 3.133 1.00 0.00 O ATOM 0 H GLY A 5 -3.834 -4.326 1.382 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.820 -2.416 0.480 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.735 -3.254 2.017 1.00 0.00 H new ATOM 77 N CYS A 6 -3.971 -0.666 1.077 1.00 0.00 N ATOM 78 CA CYS A 6 -3.301 0.520 1.507 1.00 0.00 C ATOM 79 C CYS A 6 -3.395 1.569 0.422 1.00 0.00 C ATOM 80 O CYS A 6 -2.803 1.423 -0.648 1.00 0.00 O ATOM 81 CB CYS A 6 -1.826 0.192 1.806 1.00 0.00 C ATOM 82 SG CYS A 6 -0.804 1.590 2.403 1.00 0.00 S ATOM 0 H CYS A 6 -3.976 -0.794 0.065 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.770 0.904 2.413 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.794 -0.602 2.552 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.371 -0.205 0.899 1.00 0.00 H new ATOM 87 N THR A 7 -4.178 2.582 0.661 1.00 0.00 N ATOM 88 CA THR A 7 -4.296 3.671 -0.250 1.00 0.00 C ATOM 89 C THR A 7 -3.104 4.609 -0.056 1.00 0.00 C ATOM 90 O THR A 7 -2.945 5.224 1.016 1.00 0.00 O ATOM 91 CB THR A 7 -5.641 4.396 -0.026 1.00 0.00 C ATOM 92 OG1 THR A 7 -5.913 4.467 1.392 1.00 0.00 O ATOM 93 CG2 THR A 7 -6.778 3.654 -0.715 1.00 0.00 C ATOM 0 H THR A 7 -4.753 2.671 1.499 1.00 0.00 H new ATOM 0 HA THR A 7 -4.286 3.311 -1.279 1.00 0.00 H new ATOM 0 HB THR A 7 -5.570 5.398 -0.449 1.00 0.00 H new ATOM 0 HG1 THR A 7 -5.091 4.700 1.872 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.715 4.184 -0.543 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.582 3.602 -1.786 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.852 2.645 -0.310 1.00 0.00 H new ATOM 101 N LEU A 8 -2.240 4.672 -1.056 1.00 0.00 N ATOM 102 CA LEU A 8 -1.029 5.468 -0.974 1.00 0.00 C ATOM 103 C LEU A 8 -1.380 6.942 -0.915 1.00 0.00 C ATOM 104 O LEU A 8 -1.914 7.507 -1.865 1.00 0.00 O ATOM 105 CB LEU A 8 -0.115 5.174 -2.164 1.00 0.00 C ATOM 106 CG LEU A 8 1.242 5.881 -2.174 1.00 0.00 C ATOM 107 CD1 LEU A 8 2.082 5.458 -0.976 1.00 0.00 C ATOM 108 CD2 LEU A 8 1.971 5.594 -3.470 1.00 0.00 C ATOM 0 H LEU A 8 -2.358 4.177 -1.940 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.493 5.203 -0.063 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.060 4.099 -2.202 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.646 5.443 -3.077 1.00 0.00 H new ATOM 0 HG LEU A 8 1.073 6.955 -2.102 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.042 5.973 -1.005 1.00 0.00 H new ATOM 0 HD12 LEU A 8 1.559 5.716 -0.055 1.00 0.00 H new ATOM 0 HD13 LEU A 8 2.247 4.381 -1.010 1.00 0.00 H new ATOM 0 HD21 LEU A 8 2.935 6.102 -3.465 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.128 4.520 -3.569 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.376 5.953 -4.310 1.00 0.00 H new ATOM 120 N SER A 9 -1.123 7.539 0.205 1.00 0.00 N ATOM 121 CA SER A 9 -1.455 8.918 0.417 1.00 0.00 C ATOM 122 C SER A 9 -0.177 9.754 0.429 1.00 0.00 C ATOM 123 O SER A 9 0.466 9.915 1.476 1.00 0.00 O ATOM 124 CB SER A 9 -2.194 9.035 1.744 1.00 0.00 C ATOM 125 OG SER A 9 -3.213 8.032 1.826 1.00 0.00 O ATOM 0 H SER A 9 -0.676 7.086 1.002 1.00 0.00 H new ATOM 0 HA SER A 9 -2.094 9.288 -0.385 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.493 8.922 2.571 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.639 10.026 1.836 1.00 0.00 H new ATOM 0 HG SER A 9 -3.683 8.112 2.682 1.00 0.00 H new HETATM 131 N NH2 A 10 0.213 10.250 -0.726 1.00 0.00 N TER 134 NH2 A 10