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 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -0.587 -53.234 -19.593 1.00 0.00 N ATOM 8 CA PRO A 2 0.488 -54.185 -19.983 1.00 0.00 C ATOM 9 C PRO A 2 1.876 -53.563 -19.858 1.00 0.00 C ATOM 10 O PRO A 2 2.076 -52.396 -20.195 1.00 0.00 O ATOM 11 CB PRO A 2 0.177 -54.536 -21.447 1.00 0.00 C ATOM 12 CG PRO A 2 -1.054 -53.769 -21.830 1.00 0.00 C ATOM 13 CD PRO A 2 -1.698 -53.259 -20.543 1.00 0.00 C ATOM 0 HA PRO A 2 0.505 -55.060 -19.333 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.014 -54.270 -22.093 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.014 -55.608 -21.560 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.798 -52.937 -22.486 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -1.747 -54.406 -22.379 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.134 -52.269 -20.677 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.499 -53.917 -20.207 1.00 0.00 H new ATOM 21 N THR A 3 2.829 -54.350 -19.370 1.00 0.00 N ATOM 22 CA THR A 3 4.195 -53.865 -19.204 1.00 0.00 C ATOM 23 C THR A 3 5.057 -54.273 -20.395 1.00 0.00 C ATOM 24 O THR A 3 4.565 -54.867 -21.356 1.00 0.00 O ATOM 25 CB THR A 3 4.798 -54.432 -17.918 1.00 0.00 C ATOM 26 OG1 THR A 3 4.859 -55.837 -18.030 1.00 0.00 O ATOM 27 CG2 THR A 3 3.912 -54.070 -16.725 1.00 0.00 C ATOM 0 H THR A 3 2.683 -55.318 -19.085 1.00 0.00 H new ATOM 0 HA THR A 3 4.169 -52.777 -19.144 1.00 0.00 H new ATOM 0 HB THR A 3 5.794 -54.016 -17.768 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.246 -56.214 -17.212 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.347 -54.477 -15.812 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.840 -52.986 -16.641 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.916 -54.489 -16.871 1.00 0.00 H new ATOM 34 N THR A 4 6.344 -53.951 -20.326 1.00 0.00 N ATOM 35 CA THR A 4 7.265 -54.290 -21.404 1.00 0.00 C ATOM 36 C THR A 4 8.574 -54.835 -20.839 1.00 0.00 C ATOM 37 O THR A 4 8.774 -54.860 -19.625 1.00 0.00 O ATOM 38 CB THR A 4 7.551 -53.052 -22.256 1.00 0.00 C ATOM 39 OG1 THR A 4 7.935 -51.996 -21.403 1.00 0.00 O ATOM 40 CG2 THR A 4 6.288 -52.641 -23.013 1.00 0.00 C ATOM 0 H THR A 4 6.771 -53.459 -19.541 1.00 0.00 H new ATOM 0 HA THR A 4 6.802 -55.058 -22.024 1.00 0.00 H new ATOM 0 HB THR A 4 8.344 -53.275 -22.970 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.123 -51.196 -21.937 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.497 -51.759 -23.618 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.970 -53.458 -23.661 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.495 -52.413 -22.301 1.00 0.00 H new ATOM 47 N THR A 5 9.460 -55.270 -21.729 1.00 0.00 N ATOM 48 CA THR A 5 10.745 -55.817 -21.307 1.00 0.00 C ATOM 49 C THR A 5 11.738 -54.695 -21.022 1.00 0.00 C ATOM 50 O THR A 5 11.899 -53.774 -21.824 1.00 0.00 O ATOM 51 CB THR A 5 11.306 -56.733 -22.397 1.00 0.00 C ATOM 52 OG1 THR A 5 10.306 -57.664 -22.791 1.00 0.00 O ATOM 53 CG2 THR A 5 12.523 -57.485 -21.858 1.00 0.00 C ATOM 0 H THR A 5 9.314 -55.255 -22.738 1.00 0.00 H new ATOM 0 HA THR A 5 10.591 -56.391 -20.393 1.00 0.00 H new ATOM 0 HB THR A 5 11.605 -56.134 -23.257 1.00 0.00 H new ATOM 0 HG1 THR A 5 10.663 -58.251 -23.490 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.921 -58.137 -22.635 1.00 0.00 H new ATOM 0 HG22 THR A 5 13.288 -56.770 -21.557 1.00 0.00 H new ATOM 0 HG23 THR A 5 12.228 -58.085 -20.997 1.00 0.00 H new ATOM 61 N PRO A 6 12.400 -54.760 -19.900 1.00 0.00 N ATOM 62 CA PRO A 6 13.393 -53.734 -19.483 1.00 0.00 C ATOM 63 C PRO A 6 14.323 -53.341 -20.628 1.00 0.00 C ATOM 64 O PRO A 6 14.978 -54.193 -21.230 1.00 0.00 O ATOM 65 CB PRO A 6 14.182 -54.403 -18.346 1.00 0.00 C ATOM 66 CG PRO A 6 13.610 -55.778 -18.164 1.00 0.00 C ATOM 67 CD PRO A 6 12.273 -55.821 -18.902 1.00 0.00 C ATOM 0 HA PRO A 6 12.908 -52.809 -19.173 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.243 -54.456 -18.592 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.097 -53.825 -17.426 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.291 -56.532 -18.560 1.00 0.00 H new ATOM 0 HG3 PRO A 6 13.471 -55.998 -17.106 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.103 -56.792 -19.368 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.436 -55.640 -18.228 1.00 0.00 H new