USER MOD reduce.3.24.130724 H: found=0, std=0, add=52, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 52 hydrogens (0 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 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.143 USER MOD Single : A 7 CYS SG : rot -114:sc= 0.151 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 12.384 9.981 5.722 1.00 0.00 N1+ ATOM 2 CA PHE A 1 12.292 8.741 4.903 1.00 0.00 C ATOM 3 C PHE A 1 10.988 8.752 4.111 1.00 0.00 C ATOM 4 O PHE A 1 9.912 8.952 4.674 1.00 0.00 O ATOM 5 CB PHE A 1 12.334 7.521 5.826 1.00 0.00 C ATOM 6 CG PHE A 1 12.011 6.277 5.033 1.00 0.00 C ATOM 7 CD1 PHE A 1 10.933 5.468 5.410 1.00 0.00 C ATOM 8 CD2 PHE A 1 12.791 5.932 3.923 1.00 0.00 C ATOM 9 CE1 PHE A 1 10.633 4.314 4.676 1.00 0.00 C ATOM 10 CE2 PHE A 1 12.491 4.779 3.188 1.00 0.00 C ATOM 11 CZ PHE A 1 11.413 3.970 3.564 1.00 0.00 C ATOM 0 H1 PHE A 1 13.272 9.975 6.263 1.00 0.00 H new ATOM 0 H2 PHE A 1 12.365 10.812 5.097 1.00 0.00 H new ATOM 0 H3 PHE A 1 11.579 10.023 6.379 1.00 0.00 H new ATOM 0 HA PHE A 1 13.131 8.694 4.208 1.00 0.00 H new ATOM 0 HB2 PHE A 1 13.321 7.429 6.280 1.00 0.00 H new ATOM 0 HB3 PHE A 1 11.619 7.642 6.639 1.00 0.00 H new ATOM 0 HD1 PHE A 1 10.332 5.734 6.267 1.00 0.00 H new ATOM 0 HD2 PHE A 1 13.624 6.555 3.634 1.00 0.00 H new ATOM 0 HE1 PHE A 1 9.801 3.690 4.967 1.00 0.00 H new ATOM 0 HE2 PHE A 1 13.092 4.514 2.331 1.00 0.00 H new ATOM 0 HZ PHE A 1 11.182 3.080 2.997 1.00 0.00 H new ATOM 23 N SER A 2 11.090 8.538 2.802 1.00 0.00 N ATOM 24 CA SER A 2 9.912 8.528 1.943 1.00 0.00 C ATOM 25 C SER A 2 8.788 7.713 2.576 1.00 0.00 C ATOM 26 O SER A 2 9.028 6.883 3.453 1.00 0.00 O ATOM 27 CB SER A 2 10.269 7.935 0.579 1.00 0.00 C ATOM 28 OG SER A 2 11.588 7.408 0.628 1.00 0.00 O ATOM 0 H SER A 2 11.971 8.370 2.316 1.00 0.00 H new ATOM 0 HA SER A 2 9.570 9.555 1.817 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.561 7.150 0.314 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.199 8.701 -0.193 1.00 0.00 H new ATOM 0 HG SER A 2 11.820 7.025 -0.244 1.00 0.00 H new ATOM 43 N LEU A 4 5.464 5.044 2.226 1.00 0.00 N ATOM 44 CA LEU A 4 5.487 3.599 2.008 1.00 0.00 C ATOM 45 C LEU A 4 4.077 3.035 2.002 1.00 0.00 C ATOM 46 O LEU A 4 3.666 2.391 1.037 1.00 0.00 O ATOM 47 CB LEU A 4 6.325 2.898 3.089 1.00 0.00 C ATOM 48 CG LEU A 4 7.383 2.011 2.425 1.00 0.00 C ATOM 49 CD1 LEU A 4 8.570 2.865 1.978 1.00 0.00 C ATOM 50 CD2 LEU A 4 7.863 0.955 3.426 1.00 0.00 C ATOM 0 HA LEU A 4 5.944 3.414 1.036 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.806 3.639 3.728 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.681 2.295 3.729 1.00 0.00 H new ATOM 0 HG LEU A 4 6.946 1.520 1.555 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.319 2.229 1.507 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.230 3.615 1.264 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.008 3.361 2.844 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.616 0.323 2.955 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.296 1.449 4.296 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.019 0.341 3.740 1.00 0.00 H new ATOM 62 N ALA A 5 3.337 3.269 3.075 1.00 0.00 N ATOM 63 CA ALA A 5 1.984 2.761 3.154 1.00 0.00 C ATOM 64 C ALA A 5 1.077 3.741 3.889 1.00 0.00 C ATOM 65 O ALA A 5 0.056 4.178 3.357 1.00 0.00 O ATOM 66 CB ALA A 5 2.005 1.415 3.863 1.00 0.00 C ATOM 0 H ALA A 5 3.648 3.799 3.889 1.00 0.00 H new ATOM 0 HA ALA A 5 1.586 2.638 2.147 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.990 1.022 3.928 1.00 0.00 H new ATOM 0 HB2 ALA A 5 2.628 0.718 3.303 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.412 1.539 4.867 1.00 0.00 H new ATOM 72 N LEU A 6 1.456 4.083 5.117 1.00 0.00 N ATOM 73 CA LEU A 6 0.667 5.013 5.918 1.00 0.00 C ATOM 74 C LEU A 6 1.563 5.793 6.878 1.00 0.00 C ATOM 75 O LEU A 6 1.374 5.743 8.093 1.00 0.00 O ATOM 76 CB LEU A 6 -0.387 4.245 6.722 1.00 0.00 C ATOM 77 CG LEU A 6 -1.535 3.811 5.806 1.00 0.00 C ATOM 78 CD1 LEU A 6 -1.389 2.326 5.472 1.00 0.00 C ATOM 79 CD2 LEU A 6 -2.869 4.041 6.523 1.00 0.00 C ATOM 0 H LEU A 6 2.297 3.734 5.576 1.00 0.00 H new ATOM 0 HA LEU A 6 0.176 5.714 5.243 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.066 3.371 7.189 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.771 4.873 7.526 1.00 0.00 H new ATOM 0 HG LEU A 6 -1.507 4.395 4.886 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.206 2.018 4.820 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.438 2.159 4.966 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.418 1.742 6.392 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.689 3.733 5.874 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.894 3.455 7.442 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.975 5.099 6.764 1.00 0.00 H new ATOM 91 N CYS A 7 2.535 6.516 6.329 1.00 0.00 N ATOM 92 CA CYS A 7 3.441 7.303 7.158 1.00 0.00 C ATOM 93 C CYS A 7 2.756 8.580 7.630 1.00 0.00 C ATOM 94 O CYS A 7 2.826 8.938 8.806 1.00 0.00 O ATOM 95 CB CYS A 7 4.709 7.660 6.374 1.00 0.00 C ATOM 96 SG CYS A 7 4.596 7.009 4.690 1.00 0.00 S ATOM 0 H CYS A 7 2.714 6.573 5.326 1.00 0.00 H new ATOM 0 HA CYS A 7 3.716 6.704 8.026 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.838 8.742 6.347 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.585 7.247 6.875 1.00 0.00 H new ATOM 0 HG CYS A 7 5.495 6.086 4.520 1.00 0.00 H new ATOM 101 N ALA A 8 2.091 9.263 6.703 1.00 0.00 N ATOM 102 CA ALA A 8 1.394 10.501 7.033 1.00 0.00 C ATOM 103 C ALA A 8 0.373 10.263 8.140 1.00 0.00 C ATOM 104 O ALA A 8 0.045 9.113 8.380 1.00 0.00 O ATOM 105 CB ALA A 8 0.685 11.045 5.791 1.00 0.00 C ATOM 106 OXT ALA A 8 -0.068 11.236 8.730 1.00 0.00 O ATOM 0 H ALA A 8 2.020 8.983 5.725 1.00 0.00 H new ATOM 0 HA ALA A 8 2.127 11.228 7.382 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.166 11.970 6.044 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.419 11.243 5.010 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.036 10.311 5.433 1.00 0.00 H new