USER MOD reduce.3.24.130724 H: found=0, std=0, add=38, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 38 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 36:sc= 0.216 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.276 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -28.692 -10.027 -46.164 1.00 0.00 N ATOM 22 CA THR A 3 -28.151 -10.113 -47.515 1.00 0.00 C ATOM 23 C THR A 3 -28.965 -11.091 -48.357 1.00 0.00 C ATOM 24 O THR A 3 -30.174 -10.927 -48.521 1.00 0.00 O ATOM 25 CB THR A 3 -26.692 -10.571 -47.467 1.00 0.00 C ATOM 26 OG1 THR A 3 -25.972 -9.753 -46.555 1.00 0.00 O ATOM 27 CG2 THR A 3 -26.071 -10.456 -48.859 1.00 0.00 C ATOM 0 HA THR A 3 -28.206 -9.124 -47.971 1.00 0.00 H new ATOM 0 HB THR A 3 -26.648 -11.609 -47.139 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.550 -9.518 -45.800 1.00 0.00 H new ATOM 0 HG21 THR A 3 -25.032 -10.783 -48.822 1.00 0.00 H new ATOM 0 HG22 THR A 3 -26.624 -11.084 -49.557 1.00 0.00 H new ATOM 0 HG23 THR A 3 -26.114 -9.419 -49.192 1.00 0.00 H new ATOM 35 N THR A 4 -28.294 -12.108 -48.888 1.00 0.00 N ATOM 36 CA THR A 4 -28.965 -13.106 -49.712 1.00 0.00 C ATOM 37 C THR A 4 -28.260 -14.454 -49.602 1.00 0.00 C ATOM 38 O THR A 4 -27.271 -14.591 -48.881 1.00 0.00 O ATOM 39 CB THR A 4 -28.980 -12.654 -51.174 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.214 -11.466 -51.307 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.420 -12.388 -51.615 1.00 0.00 C ATOM 0 H THR A 4 -27.293 -12.262 -48.764 1.00 0.00 H new ATOM 0 HA THR A 4 -29.989 -13.214 -49.355 1.00 0.00 H new ATOM 0 HB THR A 4 -28.551 -13.436 -51.801 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.221 -11.176 -52.243 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.428 -12.066 -52.656 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.006 -13.301 -51.513 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.853 -11.607 -50.991 1.00 0.00 H new ATOM 49 N THR A 5 -28.776 -15.447 -50.319 1.00 0.00 N ATOM 50 CA THR A 5 -28.187 -16.782 -50.292 1.00 0.00 C ATOM 51 C THR A 5 -28.372 -17.475 -51.638 1.00 0.00 C ATOM 52 O THR A 5 -29.282 -17.146 -52.399 1.00 0.00 O ATOM 53 CB THR A 5 -28.841 -17.618 -49.191 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.242 -17.463 -49.277 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.372 -17.127 -47.820 1.00 0.00 C ATOM 0 H THR A 5 -29.594 -15.355 -50.921 1.00 0.00 H new ATOM 0 HA THR A 5 -27.120 -16.685 -50.089 1.00 0.00 H new ATOM 0 HB THR A 5 -28.565 -18.665 -49.315 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.674 -17.996 -48.577 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.841 -17.726 -47.039 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.289 -17.224 -47.750 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.652 -16.081 -47.693 1.00 0.00 H new ATOM 62 N PRO A 6 -27.526 -18.423 -51.937 1.00 0.00 N ATOM 63 CA PRO A 6 -27.580 -19.185 -53.213 1.00 0.00 C ATOM 64 C PRO A 6 -29.003 -19.609 -53.567 1.00 0.00 C ATOM 65 O PRO A 6 -29.561 -20.517 -52.953 1.00 0.00 O ATOM 66 CB PRO A 6 -26.691 -20.414 -52.965 1.00 0.00 C ATOM 67 CG PRO A 6 -26.173 -20.304 -51.560 1.00 0.00 C ATOM 68 CD PRO A 6 -26.424 -18.874 -51.088 1.00 0.00 C ATOM 0 HA PRO A 6 -27.241 -18.581 -54.055 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.260 -21.334 -53.095 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.868 -20.445 -53.678 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.678 -21.017 -50.908 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.109 -20.538 -51.524 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.692 -18.841 -50.032 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.540 -18.249 -51.212 1.00 0.00 H new ATOM 76 N LEU A 7 -29.583 -18.944 -54.561 1.00 0.00 N ATOM 77 CA LEU A 7 -30.943 -19.257 -54.985 1.00 0.00 C ATOM 78 C LEU A 7 -30.978 -20.586 -55.731 1.00 0.00 C ATOM 79 O LEU A 7 -29.936 -21.173 -56.023 1.00 0.00 O ATOM 80 CB LEU A 7 -31.476 -18.146 -55.891 1.00 0.00 C ATOM 81 CG LEU A 7 -30.682 -18.127 -57.198 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.527 -18.732 -58.320 1.00 0.00 C ATOM 83 CD2 LEU A 7 -30.322 -16.683 -57.554 1.00 0.00 C ATOM 0 H LEU A 7 -29.137 -18.191 -55.084 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.572 -19.335 -54.098 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.534 -18.308 -56.098 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.393 -17.182 -55.389 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.770 -18.711 -57.076 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.960 -18.718 -59.251 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -31.784 -19.761 -58.068 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.440 -18.149 -58.443 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.756 -16.668 -58.485 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.235 -16.100 -57.675 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.718 -16.251 -56.756 1.00 0.00 H new