USER MOD reduce.3.24.130724 H: found=0, std=0, add=38, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 39 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 3 THR OG1 : rot 51:sc= 0.541 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.214 USER MOD Single : A 5 THR OG1 : rot -36:sc= 0.0485 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -32.903 41.895 149.819 1.00 0.00 N ATOM 22 CA THR A 3 -32.042 40.718 149.797 1.00 0.00 C ATOM 23 C THR A 3 -31.027 40.775 150.934 1.00 0.00 C ATOM 24 O THR A 3 -29.872 41.146 150.731 1.00 0.00 O ATOM 25 CB THR A 3 -31.305 40.636 148.457 1.00 0.00 C ATOM 26 OG1 THR A 3 -30.628 41.862 148.216 1.00 0.00 O ATOM 27 CG2 THR A 3 -32.311 40.377 147.335 1.00 0.00 C ATOM 0 HA THR A 3 -32.665 39.833 149.925 1.00 0.00 H new ATOM 0 HB THR A 3 -30.582 39.821 148.488 1.00 0.00 H new ATOM 0 HG1 THR A 3 -30.094 42.101 149.002 1.00 0.00 H new ATOM 0 HG21 THR A 3 -31.786 40.319 146.382 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.830 39.437 147.521 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.036 41.191 147.301 1.00 0.00 H new ATOM 35 N THR A 4 -31.468 40.404 152.131 1.00 0.00 N ATOM 36 CA THR A 4 -30.589 40.417 153.296 1.00 0.00 C ATOM 37 C THR A 4 -31.015 39.351 154.300 1.00 0.00 C ATOM 38 O THR A 4 -32.035 39.492 154.975 1.00 0.00 O ATOM 39 CB THR A 4 -30.626 41.794 153.963 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.497 42.802 152.972 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.474 41.908 154.964 1.00 0.00 C ATOM 0 H THR A 4 -32.421 40.093 152.320 1.00 0.00 H new ATOM 0 HA THR A 4 -29.573 40.202 152.964 1.00 0.00 H new ATOM 0 HB THR A 4 -31.574 41.920 154.487 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.522 43.684 153.398 1.00 0.00 H new ATOM 0 HG21 THR A 4 -29.500 42.889 155.439 1.00 0.00 H new ATOM 0 HG22 THR A 4 -29.575 41.134 155.724 1.00 0.00 H new ATOM 0 HG23 THR A 4 -28.525 41.783 154.442 1.00 0.00 H new ATOM 49 N THR A 5 -30.227 38.284 154.393 1.00 0.00 N ATOM 50 CA THR A 5 -30.533 37.199 155.319 1.00 0.00 C ATOM 51 C THR A 5 -29.272 36.406 155.649 1.00 0.00 C ATOM 52 O THR A 5 -29.088 35.285 155.174 1.00 0.00 O ATOM 53 CB THR A 5 -31.579 36.266 154.704 1.00 0.00 C ATOM 54 OG1 THR A 5 -32.590 37.041 154.074 1.00 0.00 O ATOM 55 CG2 THR A 5 -32.203 35.402 155.800 1.00 0.00 C ATOM 0 H THR A 5 -29.379 38.148 153.843 1.00 0.00 H new ATOM 0 HA THR A 5 -30.928 37.631 156.238 1.00 0.00 H new ATOM 0 HB THR A 5 -31.102 35.621 153.966 1.00 0.00 H new ATOM 0 HG1 THR A 5 -32.747 37.858 154.592 1.00 0.00 H new ATOM 0 HG21 THR A 5 -32.948 34.738 155.360 1.00 0.00 H new ATOM 0 HG22 THR A 5 -31.426 34.808 156.281 1.00 0.00 H new ATOM 0 HG23 THR A 5 -32.681 36.043 156.541 1.00 0.00 H new ATOM 63 N PRO A 6 -28.411 36.970 156.451 1.00 0.00 N ATOM 64 CA PRO A 6 -27.140 36.317 156.863 1.00 0.00 C ATOM 65 C PRO A 6 -27.370 35.222 157.902 1.00 0.00 C ATOM 66 O PRO A 6 -28.433 35.150 158.516 1.00 0.00 O ATOM 67 CB PRO A 6 -26.296 37.459 157.453 1.00 0.00 C ATOM 68 CG PRO A 6 -27.117 38.711 157.349 1.00 0.00 C ATOM 69 CD PRO A 6 -28.555 38.294 157.054 1.00 0.00 C ATOM 0 HA PRO A 6 -26.653 35.821 156.023 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.039 37.252 158.492 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.358 37.567 156.908 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.066 39.281 158.277 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -26.735 39.355 156.557 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -29.157 38.258 157.962 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -29.044 38.993 156.375 1.00 0.00 H new ATOM 77 N LEU A 7 -26.365 34.373 158.091 1.00 0.00 N ATOM 78 CA LEU A 7 -26.468 33.286 159.057 1.00 0.00 C ATOM 79 C LEU A 7 -25.092 32.924 159.607 1.00 0.00 C ATOM 80 O LEU A 7 -24.301 32.261 158.937 1.00 0.00 O ATOM 81 CB LEU A 7 -27.095 32.057 158.395 1.00 0.00 C ATOM 82 CG LEU A 7 -28.274 31.568 159.239 1.00 0.00 C ATOM 83 CD1 LEU A 7 -28.898 30.337 158.579 1.00 0.00 C ATOM 84 CD2 LEU A 7 -27.779 31.198 160.639 1.00 0.00 C ATOM 0 H LEU A 7 -25.476 34.416 157.592 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.100 33.617 159.881 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -27.433 32.305 157.389 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -26.352 31.266 158.296 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.020 32.359 159.313 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -29.738 29.988 159.180 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -29.250 30.598 157.581 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -28.152 29.546 158.505 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -28.618 30.850 161.241 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -27.033 30.407 160.564 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -27.333 32.074 161.110 1.00 0.00 H new