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 HB1 : 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+ 160:sc= 0.00758 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 14.324 7.347 0.815 1.00 0.00 N1+ ATOM 2 CA PHE A 1 13.013 6.639 0.818 1.00 0.00 C ATOM 3 C PHE A 1 11.910 7.622 1.193 1.00 0.00 C ATOM 4 O PHE A 1 12.110 8.504 2.028 1.00 0.00 O ATOM 5 CB PHE A 1 13.055 5.490 1.832 1.00 0.00 C ATOM 6 CG PHE A 1 12.649 4.201 1.155 1.00 0.00 C ATOM 7 CD1 PHE A 1 13.439 3.671 0.128 1.00 0.00 C ATOM 8 CD2 PHE A 1 11.486 3.536 1.558 1.00 0.00 C ATOM 9 CE1 PHE A 1 13.064 2.476 -0.497 1.00 0.00 C ATOM 10 CE2 PHE A 1 11.109 2.342 0.932 1.00 0.00 C ATOM 11 CZ PHE A 1 11.899 1.811 -0.095 1.00 0.00 C ATOM 0 H1 PHE A 1 15.094 6.653 0.899 1.00 0.00 H new ATOM 0 H2 PHE A 1 14.430 7.877 -0.074 1.00 0.00 H new ATOM 0 H3 PHE A 1 14.364 8.007 1.618 1.00 0.00 H new ATOM 0 HA PHE A 1 12.812 6.233 -0.173 1.00 0.00 H new ATOM 0 HB2 PHE A 1 14.058 5.394 2.247 1.00 0.00 H new ATOM 0 HB3 PHE A 1 12.385 5.702 2.665 1.00 0.00 H new ATOM 0 HD1 PHE A 1 14.337 4.184 -0.182 1.00 0.00 H new ATOM 0 HD2 PHE A 1 10.879 3.944 2.352 1.00 0.00 H new ATOM 0 HE1 PHE A 1 13.673 2.067 -1.289 1.00 0.00 H new ATOM 0 HE2 PHE A 1 10.209 1.831 1.241 1.00 0.00 H new ATOM 0 HZ PHE A 1 11.610 0.889 -0.577 1.00 0.00 H new ATOM 23 N SER A 2 10.747 7.465 0.568 1.00 0.00 N ATOM 24 CA SER A 2 9.618 8.345 0.845 1.00 0.00 C ATOM 25 C SER A 2 8.376 7.530 1.191 1.00 0.00 C ATOM 26 O SER A 2 8.125 6.480 0.601 1.00 0.00 O ATOM 27 CB SER A 2 9.330 9.223 -0.374 1.00 0.00 C ATOM 28 OG SER A 2 8.503 8.508 -1.281 1.00 0.00 O ATOM 0 H SER A 2 10.563 6.743 -0.128 1.00 0.00 H new ATOM 0 HA SER A 2 9.874 8.976 1.696 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.838 10.145 -0.065 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.263 9.507 -0.861 1.00 0.00 H new ATOM 0 HG SER A 2 8.315 9.068 -2.063 1.00 0.00 H new HETATM 34 N DAL A 3 7.604 8.021 2.156 1.00 0.00 N HETATM 35 CA DAL A 3 6.391 7.330 2.577 1.00 0.00 C HETATM 36 CB DAL A 3 6.049 7.719 4.017 1.00 0.00 C HETATM 37 C DAL A 3 6.572 5.818 2.475 1.00 0.00 C HETATM 38 O DAL A 3 7.691 5.311 2.552 1.00 0.00 O HETATM 0 HB3 DAL A 3 6.871 7.438 4.675 1.00 0.00 H new HETATM 0 HB2 DAL A 3 5.890 8.796 4.075 1.00 0.00 H new HETATM 0 HA DAL A 3 5.574 7.625 1.919 1.00 0.00 H new HETATM 0 H DAL A 3 8.082 8.651 2.800 1.00 0.00 H new ATOM 43 N LEU A 4 5.463 5.103 2.300 1.00 0.00 N ATOM 44 CA LEU A 4 5.502 3.648 2.184 1.00 0.00 C ATOM 45 C LEU A 4 4.096 3.087 2.094 1.00 0.00 C ATOM 46 O LEU A 4 3.726 2.472 1.094 1.00 0.00 O ATOM 47 CB LEU A 4 6.227 3.033 3.387 1.00 0.00 C ATOM 48 CG LEU A 4 7.614 2.542 2.962 1.00 0.00 C ATOM 49 CD1 LEU A 4 8.564 2.597 4.159 1.00 0.00 C ATOM 50 CD2 LEU A 4 7.510 1.101 2.461 1.00 0.00 C ATOM 0 H LEU A 4 4.529 5.507 2.236 1.00 0.00 H new ATOM 0 HA LEU A 4 6.046 3.393 1.274 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.321 3.772 4.183 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.645 2.204 3.789 1.00 0.00 H new ATOM 0 HG LEU A 4 7.997 3.179 2.165 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.551 2.248 3.856 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.637 3.623 4.519 1.00 0.00 H new ATOM 0 HD13 LEU A 4 8.182 1.959 4.956 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.496 0.749 2.158 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.127 0.465 3.259 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.832 1.060 1.608 1.00 0.00 H new ATOM 62 N ALA A 5 3.317 3.298 3.138 1.00 0.00 N ATOM 63 CA ALA A 5 1.956 2.803 3.157 1.00 0.00 C ATOM 64 C ALA A 5 1.044 3.790 3.875 1.00 0.00 C ATOM 65 O ALA A 5 0.071 4.284 3.306 1.00 0.00 O ATOM 66 CB ALA A 5 1.931 1.447 3.850 1.00 0.00 C ATOM 0 H ALA A 5 3.601 3.804 3.977 1.00 0.00 H new ATOM 0 HA ALA A 5 1.593 2.692 2.135 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.910 1.067 3.869 1.00 0.00 H new ATOM 0 HB2 ALA A 5 2.568 0.749 3.307 1.00 0.00 H new ATOM 0 HB3 ALA A 5 2.297 1.553 4.871 1.00 0.00 H new ATOM 72 N LEU A 6 1.375 4.080 5.129 1.00 0.00 N ATOM 73 CA LEU A 6 0.589 5.017 5.919 1.00 0.00 C ATOM 74 C LEU A 6 1.496 5.832 6.836 1.00 0.00 C ATOM 75 O LEU A 6 1.201 6.014 8.017 1.00 0.00 O ATOM 76 CB LEU A 6 -0.451 4.264 6.754 1.00 0.00 C ATOM 77 CG LEU A 6 0.157 2.967 7.294 1.00 0.00 C ATOM 78 CD1 LEU A 6 1.154 3.290 8.409 1.00 0.00 C ATOM 79 CD2 LEU A 6 -0.959 2.079 7.851 1.00 0.00 C ATOM 0 H LEU A 6 2.178 3.682 5.617 1.00 0.00 H new ATOM 0 HA LEU A 6 0.075 5.695 5.238 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.789 4.889 7.580 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -1.327 4.040 6.145 1.00 0.00 H new ATOM 0 HG LEU A 6 0.674 2.446 6.488 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.585 2.365 8.791 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.948 3.924 8.015 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.640 3.812 9.217 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.530 1.154 8.237 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -1.474 2.603 8.656 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.669 1.846 7.057 1.00 0.00 H new ATOM 91 N CYS A 7 2.602 6.320 6.281 1.00 0.00 N ATOM 92 CA CYS A 7 3.550 7.113 7.053 1.00 0.00 C ATOM 93 C CYS A 7 3.088 8.564 7.146 1.00 0.00 C ATOM 94 O CYS A 7 3.016 9.134 8.235 1.00 0.00 O ATOM 95 CB CYS A 7 4.931 7.058 6.399 1.00 0.00 C ATOM 96 SG CYS A 7 4.755 6.624 4.650 1.00 0.00 S ATOM 0 H CYS A 7 2.862 6.181 5.305 1.00 0.00 H new ATOM 0 HA CYS A 7 3.606 6.697 8.059 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.430 8.022 6.497 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.556 6.323 6.906 1.00 0.00 H new ATOM 101 N ALA A 8 2.778 9.156 5.998 1.00 0.00 N ATOM 102 CA ALA A 8 2.327 10.541 5.963 1.00 0.00 C ATOM 103 C ALA A 8 1.013 10.658 5.199 1.00 0.00 C ATOM 104 O ALA A 8 -0.010 10.829 5.841 1.00 0.00 O ATOM 105 CB ALA A 8 3.386 11.419 5.294 1.00 0.00 C ATOM 106 OXT ALA A 8 1.048 10.577 3.982 1.00 0.00 O ATOM 0 H ALA A 8 2.830 8.702 5.086 1.00 0.00 H new ATOM 0 HA ALA A 8 2.170 10.877 6.988 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.041 12.453 5.272 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.317 11.359 5.858 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.556 11.072 4.275 1.00 0.00 H new TER 112 ALA A 8