USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 33 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 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0626 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.34 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.492 -53.812 -20.223 1.00 0.00 N ATOM 8 CA PRO A 2 0.702 -54.179 -21.031 1.00 0.00 C ATOM 9 C PRO A 2 1.970 -53.499 -20.517 1.00 0.00 C ATOM 10 O PRO A 2 1.947 -52.328 -20.138 1.00 0.00 O ATOM 11 CB PRO A 2 0.366 -53.702 -22.452 1.00 0.00 C ATOM 12 CG PRO A 2 -1.004 -53.089 -22.397 1.00 0.00 C ATOM 13 CD PRO A 2 -1.343 -52.855 -20.927 1.00 0.00 C ATOM 0 HA PRO A 2 0.906 -55.249 -20.982 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.100 -52.975 -22.798 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.388 -54.536 -23.154 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -1.026 -52.150 -22.950 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.738 -53.749 -22.860 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.129 -51.830 -20.624 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.399 -53.033 -20.726 1.00 0.00 H new ATOM 21 N THR A 3 3.071 -54.243 -20.510 1.00 0.00 N ATOM 22 CA THR A 3 4.342 -53.702 -20.040 1.00 0.00 C ATOM 23 C THR A 3 5.497 -54.242 -20.879 1.00 0.00 C ATOM 24 O THR A 3 5.345 -55.227 -21.599 1.00 0.00 O ATOM 25 CB THR A 3 4.557 -54.072 -18.571 1.00 0.00 C ATOM 26 OG1 THR A 3 4.606 -55.479 -18.464 1.00 0.00 O ATOM 27 CG2 THR A 3 3.390 -53.554 -17.729 1.00 0.00 C ATOM 0 H THR A 3 3.110 -55.214 -20.821 1.00 0.00 H new ATOM 0 HA THR A 3 4.313 -52.617 -20.139 1.00 0.00 H new ATOM 0 HB THR A 3 5.486 -53.627 -18.214 1.00 0.00 H new ATOM 0 HG1 THR A 3 4.745 -55.731 -17.527 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.549 -53.821 -16.684 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.328 -52.470 -17.822 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.461 -54.002 -18.081 1.00 0.00 H new ATOM 34 N THR A 4 6.650 -53.590 -20.776 1.00 0.00 N ATOM 35 CA THR A 4 7.825 -54.013 -21.529 1.00 0.00 C ATOM 36 C THR A 4 8.802 -54.758 -20.624 1.00 0.00 C ATOM 37 O THR A 4 8.726 -54.661 -19.400 1.00 0.00 O ATOM 38 CB THR A 4 8.520 -52.796 -22.142 1.00 0.00 C ATOM 39 OG1 THR A 4 8.228 -51.665 -21.351 1.00 0.00 O ATOM 40 CG2 THR A 4 7.995 -52.557 -23.559 1.00 0.00 C ATOM 0 H THR A 4 6.796 -52.773 -20.183 1.00 0.00 H new ATOM 0 HA THR A 4 7.501 -54.684 -22.325 1.00 0.00 H new ATOM 0 HB THR A 4 9.595 -52.970 -22.180 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.669 -50.877 -21.732 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.494 -51.689 -23.990 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.196 -53.434 -24.174 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.920 -52.378 -23.523 1.00 0.00 H new ATOM 47 N THR A 5 9.719 -55.500 -21.237 1.00 0.00 N ATOM 48 CA THR A 5 10.707 -56.257 -20.476 1.00 0.00 C ATOM 49 C THR A 5 11.874 -55.361 -20.076 1.00 0.00 C ATOM 50 O THR A 5 12.100 -54.310 -20.675 1.00 0.00 O ATOM 51 CB THR A 5 11.224 -57.430 -21.313 1.00 0.00 C ATOM 52 OG1 THR A 5 12.643 -57.467 -21.246 1.00 0.00 O ATOM 53 CG2 THR A 5 10.784 -57.255 -22.766 1.00 0.00 C ATOM 0 H THR A 5 9.799 -55.593 -22.250 1.00 0.00 H new ATOM 0 HA THR A 5 10.230 -56.638 -19.573 1.00 0.00 H new ATOM 0 HB THR A 5 10.817 -58.363 -20.923 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.976 -58.218 -21.780 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.153 -58.091 -23.361 1.00 0.00 H new ATOM 0 HG22 THR A 5 9.696 -57.227 -22.816 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.190 -56.323 -23.159 1.00 0.00 H new ATOM 61 N PRO A 6 12.612 -55.761 -19.076 1.00 0.00 N ATOM 62 CA PRO A 6 13.780 -54.990 -18.572 1.00 0.00 C ATOM 63 C PRO A 6 14.656 -54.470 -19.708 1.00 0.00 C ATOM 64 O PRO A 6 15.447 -55.215 -20.286 1.00 0.00 O ATOM 65 CB PRO A 6 14.554 -55.991 -17.700 1.00 0.00 C ATOM 66 CG PRO A 6 13.801 -57.288 -17.747 1.00 0.00 C ATOM 67 CD PRO A 6 12.415 -56.994 -18.316 1.00 0.00 C ATOM 0 HA PRO A 6 13.467 -54.104 -18.020 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.570 -56.121 -18.072 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.634 -55.628 -16.675 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.325 -58.013 -18.370 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.722 -57.722 -16.750 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.062 -57.806 -18.952 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.676 -56.864 -17.525 1.00 0.00 H new