USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 56 hydrogens (4 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 NoAdj-H: A 3 DAL HB2 : A 3 DAL CB : A 7 CYS SG :(H bumps) USER MOD NoAdj-H: A 3 DAL H2 : A 3 DAL N : A 2 SER C :(H bumps) USER MOD Single : A 1 PHE N :NH3+ -170:sc= 0.0643 (180deg=0.0331) USER MOD Single : A 2 SER OG : rot 33:sc= 0.00135 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 14.143 5.606 6.316 1.00 0.00 N1+ ATOM 2 CA PHE A 1 13.264 5.616 5.114 1.00 0.00 C ATOM 3 C PHE A 1 11.804 5.574 5.553 1.00 0.00 C ATOM 4 O PHE A 1 11.434 4.806 6.441 1.00 0.00 O ATOM 5 CB PHE A 1 13.588 4.402 4.237 1.00 0.00 C ATOM 6 CG PHE A 1 12.732 3.228 4.650 1.00 0.00 C ATOM 7 CD1 PHE A 1 11.610 2.881 3.888 1.00 0.00 C ATOM 8 CD2 PHE A 1 13.060 2.487 5.791 1.00 0.00 C ATOM 9 CE1 PHE A 1 10.815 1.793 4.267 1.00 0.00 C ATOM 10 CE2 PHE A 1 12.264 1.399 6.170 1.00 0.00 C ATOM 11 CZ PHE A 1 11.142 1.052 5.408 1.00 0.00 C ATOM 0 H1 PHE A 1 15.123 5.804 6.031 1.00 0.00 H new ATOM 0 H2 PHE A 1 13.823 6.334 6.986 1.00 0.00 H new ATOM 0 H3 PHE A 1 14.097 4.672 6.772 1.00 0.00 H new ATOM 0 HA PHE A 1 13.435 6.526 4.539 1.00 0.00 H new ATOM 0 HB2 PHE A 1 13.411 4.642 3.189 1.00 0.00 H new ATOM 0 HB3 PHE A 1 14.643 4.145 4.331 1.00 0.00 H new ATOM 0 HD1 PHE A 1 11.358 3.453 3.007 1.00 0.00 H new ATOM 0 HD2 PHE A 1 13.926 2.754 6.379 1.00 0.00 H new ATOM 0 HE1 PHE A 1 9.950 1.526 3.679 1.00 0.00 H new ATOM 0 HE2 PHE A 1 12.516 0.827 7.051 1.00 0.00 H new ATOM 0 HZ PHE A 1 10.529 0.212 5.701 1.00 0.00 H new ATOM 23 N SER A 2 10.980 6.406 4.926 1.00 0.00 N ATOM 24 CA SER A 2 9.562 6.458 5.258 1.00 0.00 C ATOM 25 C SER A 2 8.735 6.729 4.007 1.00 0.00 C ATOM 26 O SER A 2 9.277 6.864 2.910 1.00 0.00 O ATOM 27 CB SER A 2 9.306 7.557 6.289 1.00 0.00 C ATOM 28 OG SER A 2 9.314 6.991 7.593 1.00 0.00 O ATOM 0 H SER A 2 11.268 7.050 4.189 1.00 0.00 H new ATOM 0 HA SER A 2 9.268 5.495 5.676 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.071 8.330 6.211 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.347 8.037 6.095 1.00 0.00 H new ATOM 0 HG SER A 2 9.953 6.249 7.624 1.00 0.00 H new HETATM 34 N DAL A 3 7.420 6.807 4.177 1.00 0.00 N HETATM 35 CA DAL A 3 6.533 7.063 3.050 1.00 0.00 C HETATM 36 CB DAL A 3 5.177 7.558 3.557 1.00 0.00 C HETATM 37 C DAL A 3 6.339 5.795 2.226 1.00 0.00 C HETATM 38 O DAL A 3 6.847 5.683 1.110 1.00 0.00 O HETATM 0 HB3 DAL A 3 4.731 6.800 4.201 1.00 0.00 H new HETATM 0 HB1 DAL A 3 4.519 7.748 2.709 1.00 0.00 H new HETATM 0 HA DAL A 3 6.986 7.828 2.419 1.00 0.00 H new HETATM 0 H DAL A 3 7.092 6.965 5.130 1.00 0.00 H new ATOM 43 N LEU A 4 5.597 4.843 2.782 1.00 0.00 N ATOM 44 CA LEU A 4 5.338 3.588 2.088 1.00 0.00 C ATOM 45 C LEU A 4 3.847 3.406 1.864 1.00 0.00 C ATOM 46 O LEU A 4 3.366 3.503 0.736 1.00 0.00 O ATOM 47 CB LEU A 4 5.899 2.405 2.885 1.00 0.00 C ATOM 48 CG LEU A 4 5.880 2.722 4.383 1.00 0.00 C ATOM 49 CD1 LEU A 4 5.826 1.416 5.176 1.00 0.00 C ATOM 50 CD2 LEU A 4 7.148 3.491 4.767 1.00 0.00 C ATOM 0 H LEU A 4 5.167 4.916 3.704 1.00 0.00 H new ATOM 0 HA LEU A 4 5.838 3.623 1.120 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.308 1.511 2.687 1.00 0.00 H new ATOM 0 HB3 LEU A 4 6.918 2.191 2.564 1.00 0.00 H new ATOM 0 HG LEU A 4 5.005 3.330 4.610 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.812 1.638 6.243 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.924 0.865 4.909 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.703 0.812 4.942 1.00 0.00 H new ATOM 0 HD21 LEU A 4 7.129 3.714 5.834 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.024 2.885 4.538 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.194 4.422 4.202 1.00 0.00 H new ATOM 62 N ALA A 5 3.121 3.140 2.937 1.00 0.00 N ATOM 63 CA ALA A 5 1.690 2.950 2.833 1.00 0.00 C ATOM 64 C ALA A 5 0.985 3.534 4.054 1.00 0.00 C ATOM 65 O ALA A 5 -0.242 3.597 4.104 1.00 0.00 O ATOM 66 CB ALA A 5 1.390 1.460 2.704 1.00 0.00 C ATOM 0 H ALA A 5 3.498 3.052 3.881 1.00 0.00 H new ATOM 0 HA ALA A 5 1.320 3.469 1.949 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.313 1.311 2.625 1.00 0.00 H new ATOM 0 HB2 ALA A 5 1.877 1.067 1.812 1.00 0.00 H new ATOM 0 HB3 ALA A 5 1.765 0.936 3.583 1.00 0.00 H new ATOM 72 N LEU A 6 1.777 3.962 5.035 1.00 0.00 N ATOM 73 CA LEU A 6 1.224 4.542 6.255 1.00 0.00 C ATOM 74 C LEU A 6 2.183 5.573 6.846 1.00 0.00 C ATOM 75 O LEU A 6 2.794 5.335 7.887 1.00 0.00 O ATOM 76 CB LEU A 6 0.974 3.443 7.288 1.00 0.00 C ATOM 77 CG LEU A 6 -0.470 2.953 7.179 1.00 0.00 C ATOM 78 CD1 LEU A 6 -0.531 1.468 7.542 1.00 0.00 C ATOM 79 CD2 LEU A 6 -1.353 3.752 8.142 1.00 0.00 C ATOM 0 H LEU A 6 2.796 3.918 5.009 1.00 0.00 H new ATOM 0 HA LEU A 6 0.284 5.033 6.002 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.663 2.614 7.125 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.164 3.824 8.292 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.827 3.093 6.159 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.560 1.117 7.465 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.099 0.900 6.857 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.175 1.328 8.563 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -2.383 3.404 8.065 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.998 3.612 9.163 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.308 4.810 7.884 1.00 0.00 H new ATOM 91 N CYS A 7 2.312 6.718 6.182 1.00 0.00 N ATOM 92 CA CYS A 7 3.202 7.768 6.664 1.00 0.00 C ATOM 93 C CYS A 7 2.510 8.612 7.730 1.00 0.00 C ATOM 94 O CYS A 7 3.068 9.596 8.215 1.00 0.00 O ATOM 95 CB CYS A 7 3.640 8.664 5.503 1.00 0.00 C ATOM 96 SG CYS A 7 5.394 8.384 5.152 1.00 0.00 S ATOM 0 H CYS A 7 1.817 6.941 5.318 1.00 0.00 H new ATOM 0 HA CYS A 7 4.080 7.295 7.105 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.042 8.448 4.618 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.471 9.711 5.754 1.00 0.00 H new ATOM 101 N ALA A 8 1.293 8.221 8.089 1.00 0.00 N ATOM 102 CA ALA A 8 0.534 8.948 9.100 1.00 0.00 C ATOM 103 C ALA A 8 1.218 8.844 10.459 1.00 0.00 C ATOM 104 O ALA A 8 1.837 7.824 10.711 1.00 0.00 O ATOM 105 CB ALA A 8 -0.884 8.385 9.194 1.00 0.00 C ATOM 106 OXT ALA A 8 1.112 9.786 11.227 1.00 0.00 O ATOM 0 H ALA A 8 0.813 7.410 7.698 1.00 0.00 H new ATOM 0 HA ALA A 8 0.488 9.997 8.809 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.444 8.934 9.951 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.381 8.488 8.229 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.840 7.331 9.468 1.00 0.00 H new TER 112 ALA A 8