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+ -141:sc= 0.419 (180deg=0.0832) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD Single : A 7 THR OG1 : rot 44:sc= 0.0613 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.337 0.498 -0.085 1.00 0.00 N ATOM 2 CA CYS A 1 3.303 -0.347 1.104 1.00 0.00 C ATOM 3 C CYS A 1 3.366 -1.818 0.695 1.00 0.00 C ATOM 4 O CYS A 1 3.404 -2.130 -0.499 1.00 0.00 O ATOM 5 CB CYS A 1 2.028 -0.056 1.893 1.00 0.00 C ATOM 6 SG CYS A 1 0.513 -0.222 0.909 1.00 0.00 S ATOM 0 H1 CYS A 1 3.921 1.338 0.102 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.743 -0.036 -0.879 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.370 0.796 -0.327 1.00 0.00 H new ATOM 0 HA CYS A 1 4.164 -0.131 1.737 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.975 -0.734 2.745 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.082 0.956 2.294 1.00 0.00 H new ATOM 13 N TYR A 2 3.407 -2.712 1.674 1.00 0.00 N ATOM 14 CA TYR A 2 3.442 -4.146 1.419 1.00 0.00 C ATOM 15 C TYR A 2 2.024 -4.706 1.341 1.00 0.00 C ATOM 16 O TYR A 2 1.733 -5.587 0.528 1.00 0.00 O ATOM 17 CB TYR A 2 4.251 -4.854 2.521 1.00 0.00 C ATOM 18 CG TYR A 2 4.270 -6.368 2.425 1.00 0.00 C ATOM 19 CD1 TYR A 2 5.044 -7.020 1.474 1.00 0.00 C ATOM 20 CD2 TYR A 2 3.504 -7.147 3.289 1.00 0.00 C ATOM 21 CE1 TYR A 2 5.052 -8.398 1.386 1.00 0.00 C ATOM 22 CE2 TYR A 2 3.509 -8.520 3.206 1.00 0.00 C ATOM 23 CZ TYR A 2 4.283 -9.140 2.254 1.00 0.00 C ATOM 24 OH TYR A 2 4.287 -10.506 2.168 1.00 0.00 O ATOM 0 H TYR A 2 3.417 -2.465 2.664 1.00 0.00 H new ATOM 0 HA TYR A 2 3.930 -4.326 0.461 1.00 0.00 H new ATOM 0 HB2 TYR A 2 5.278 -4.489 2.489 1.00 0.00 H new ATOM 0 HB3 TYR A 2 3.842 -4.571 3.491 1.00 0.00 H new ATOM 0 HD1 TYR A 2 5.649 -6.440 0.793 1.00 0.00 H new ATOM 0 HD2 TYR A 2 2.895 -6.664 4.038 1.00 0.00 H new ATOM 0 HE1 TYR A 2 5.658 -8.891 0.640 1.00 0.00 H new ATOM 0 HE2 TYR A 2 2.908 -9.107 3.885 1.00 0.00 H new ATOM 0 HH TYR A 2 3.693 -10.879 2.852 1.00 0.00 H new ATOM 34 N ILE A 3 1.156 -4.192 2.185 1.00 0.00 N ATOM 35 CA ILE A 3 -0.238 -4.601 2.203 1.00 0.00 C ATOM 36 C ILE A 3 -0.916 -4.047 0.937 1.00 0.00 C ATOM 37 O ILE A 3 -0.505 -3.019 0.420 1.00 0.00 O ATOM 38 CB ILE A 3 -0.935 -4.059 3.498 1.00 0.00 C ATOM 39 CG1 ILE A 3 -0.194 -4.573 4.746 1.00 0.00 C ATOM 40 CG2 ILE A 3 -2.409 -4.458 3.557 1.00 0.00 C ATOM 41 CD1 ILE A 3 -0.734 -4.044 6.062 1.00 0.00 C ATOM 0 H ILE A 3 1.392 -3.481 2.877 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.320 -5.688 2.212 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.890 -2.970 3.471 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.243 -5.662 4.759 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.859 -4.302 4.665 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.857 -4.063 4.469 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.931 -4.051 2.691 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.492 -5.545 3.553 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -0.153 -4.458 6.886 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.659 -2.957 6.075 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.778 -4.337 6.171 1.00 0.00 H new ATOM 53 N GLN A 4 -1.898 -4.732 0.408 1.00 0.00 N ATOM 54 CA GLN A 4 -2.549 -4.248 -0.785 1.00 0.00 C ATOM 55 C GLN A 4 -3.675 -3.319 -0.397 1.00 0.00 C ATOM 56 O GLN A 4 -3.959 -2.308 -1.052 1.00 0.00 O ATOM 57 CB GLN A 4 -3.041 -5.409 -1.625 1.00 0.00 C ATOM 58 CG GLN A 4 -3.540 -5.016 -2.994 1.00 0.00 C ATOM 59 CD GLN A 4 -3.980 -6.211 -3.798 1.00 0.00 C ATOM 60 OE1 GLN A 4 -3.478 -7.310 -3.616 1.00 0.00 O ATOM 61 NE2 GLN A 4 -4.892 -6.014 -4.696 1.00 0.00 N ATOM 0 H GLN A 4 -2.260 -5.612 0.776 1.00 0.00 H new ATOM 0 HA GLN A 4 -1.838 -3.689 -1.393 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.231 -6.129 -1.739 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.844 -5.915 -1.090 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.374 -4.322 -2.891 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -2.751 -4.489 -3.530 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -5.291 -5.084 -4.822 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -5.212 -6.789 -5.277 1.00 0.00 H new ATOM 70 N GLY A 5 -4.240 -3.621 0.704 1.00 0.00 N ATOM 71 CA GLY A 5 -5.339 -2.865 1.229 1.00 0.00 C ATOM 72 C GLY A 5 -4.888 -1.673 2.049 1.00 0.00 C ATOM 73 O GLY A 5 -5.259 -1.536 3.221 1.00 0.00 O ATOM 0 H GLY A 5 -3.959 -4.410 1.287 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.964 -2.519 0.405 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.958 -3.514 1.848 1.00 0.00 H new ATOM 77 N CYS A 6 -4.080 -0.836 1.458 1.00 0.00 N ATOM 78 CA CYS A 6 -3.644 0.393 2.099 1.00 0.00 C ATOM 79 C CYS A 6 -4.460 1.523 1.534 1.00 0.00 C ATOM 80 O CYS A 6 -4.952 1.423 0.403 1.00 0.00 O ATOM 81 CB CYS A 6 -2.181 0.703 1.789 1.00 0.00 C ATOM 82 SG CYS A 6 -0.960 -0.545 2.272 1.00 0.00 S ATOM 0 H CYS A 6 -3.701 -0.978 0.522 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.766 0.278 3.176 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.089 0.870 0.716 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.921 1.640 2.281 1.00 0.00 H new ATOM 87 N THR A 7 -4.619 2.574 2.276 1.00 0.00 N ATOM 88 CA THR A 7 -5.272 3.731 1.762 1.00 0.00 C ATOM 89 C THR A 7 -4.244 4.547 0.991 1.00 0.00 C ATOM 90 O THR A 7 -3.170 4.868 1.521 1.00 0.00 O ATOM 91 CB THR A 7 -5.906 4.547 2.902 1.00 0.00 C ATOM 92 OG1 THR A 7 -4.983 4.647 3.992 1.00 0.00 O ATOM 93 CG2 THR A 7 -7.192 3.897 3.385 1.00 0.00 C ATOM 0 H THR A 7 -4.303 2.652 3.243 1.00 0.00 H new ATOM 0 HA THR A 7 -6.083 3.445 1.093 1.00 0.00 H new ATOM 0 HB THR A 7 -6.142 5.542 2.523 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.088 4.847 3.646 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.621 4.493 4.191 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.902 3.838 2.560 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.977 2.893 3.751 1.00 0.00 H new ATOM 101 N LEU A 8 -4.516 4.819 -0.259 1.00 0.00 N ATOM 102 CA LEU A 8 -3.575 5.531 -1.083 1.00 0.00 C ATOM 103 C LEU A 8 -4.110 6.895 -1.443 1.00 0.00 C ATOM 104 O LEU A 8 -4.824 7.062 -2.440 1.00 0.00 O ATOM 105 CB LEU A 8 -3.231 4.724 -2.342 1.00 0.00 C ATOM 106 CG LEU A 8 -2.625 3.338 -2.103 1.00 0.00 C ATOM 107 CD1 LEU A 8 -2.491 2.579 -3.412 1.00 0.00 C ATOM 108 CD2 LEU A 8 -1.267 3.452 -1.421 1.00 0.00 C ATOM 0 H LEU A 8 -5.383 4.558 -0.729 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.656 5.668 -0.513 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -4.139 4.605 -2.933 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -2.533 5.306 -2.944 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.297 2.785 -1.446 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -2.059 1.597 -3.221 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -3.475 2.460 -3.866 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.843 3.135 -4.090 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -0.855 2.455 -1.261 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -0.590 4.027 -2.052 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.383 3.955 -0.461 1.00 0.00 H new ATOM 120 N SER A 9 -3.814 7.846 -0.615 1.00 0.00 N ATOM 121 CA SER A 9 -4.237 9.211 -0.819 1.00 0.00 C ATOM 122 C SER A 9 -3.075 10.167 -0.570 1.00 0.00 C ATOM 123 O SER A 9 -2.928 10.713 0.522 1.00 0.00 O ATOM 124 CB SER A 9 -5.405 9.538 0.108 1.00 0.00 C ATOM 125 OG SER A 9 -6.484 8.639 -0.087 1.00 0.00 O ATOM 0 H SER A 9 -3.266 7.704 0.234 1.00 0.00 H new ATOM 0 HA SER A 9 -4.565 9.329 -1.852 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.073 9.492 1.145 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.742 10.559 -0.074 1.00 0.00 H new ATOM 0 HG SER A 9 -7.217 8.871 0.521 1.00 0.00 H new HETATM 131 N NH2 A 10 -2.252 10.354 -1.565 1.00 0.00 N TER 134 NH2 A 10