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= 0.0337 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0852 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 0.035 -52.887 -20.160 1.00 0.00 N ATOM 8 CA PRO A 2 1.072 -53.897 -20.500 1.00 0.00 C ATOM 9 C PRO A 2 2.479 -53.406 -20.170 1.00 0.00 C ATOM 10 O PRO A 2 2.823 -52.255 -20.436 1.00 0.00 O ATOM 11 CB PRO A 2 0.913 -54.116 -22.013 1.00 0.00 C ATOM 12 CG PRO A 2 -0.202 -53.221 -22.471 1.00 0.00 C ATOM 13 CD PRO A 2 -0.954 -52.751 -21.228 1.00 0.00 C ATOM 0 HA PRO A 2 0.943 -54.813 -19.924 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.839 -53.878 -22.537 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.684 -55.159 -22.230 1.00 0.00 H new ATOM 0 HG2 PRO A 2 0.193 -52.369 -23.025 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.871 -53.756 -23.144 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.295 -51.721 -21.331 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.837 -53.362 -21.038 1.00 0.00 H new ATOM 21 N THR A 3 3.286 -54.287 -19.588 1.00 0.00 N ATOM 22 CA THR A 3 4.654 -53.932 -19.225 1.00 0.00 C ATOM 23 C THR A 3 5.628 -54.372 -20.313 1.00 0.00 C ATOM 24 O THR A 3 5.386 -55.354 -21.015 1.00 0.00 O ATOM 25 CB THR A 3 5.031 -54.595 -17.899 1.00 0.00 C ATOM 26 OG1 THR A 3 5.048 -55.994 -18.083 1.00 0.00 O ATOM 27 CG2 THR A 3 3.992 -54.251 -16.831 1.00 0.00 C ATOM 0 H THR A 3 3.020 -55.245 -19.359 1.00 0.00 H new ATOM 0 HA THR A 3 4.713 -52.849 -19.118 1.00 0.00 H new ATOM 0 HB THR A 3 6.010 -54.238 -17.579 1.00 0.00 H new ATOM 0 HG1 THR A 3 5.290 -56.432 -17.240 1.00 0.00 H new ATOM 0 HG21 THR A 3 4.267 -54.726 -15.889 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.955 -53.170 -16.694 1.00 0.00 H new ATOM 0 HG23 THR A 3 3.013 -54.611 -17.147 1.00 0.00 H new ATOM 34 N THR A 4 6.730 -53.641 -20.445 1.00 0.00 N ATOM 35 CA THR A 4 7.734 -53.966 -21.451 1.00 0.00 C ATOM 36 C THR A 4 8.934 -54.655 -20.807 1.00 0.00 C ATOM 37 O THR A 4 9.097 -54.625 -19.587 1.00 0.00 O ATOM 38 CB THR A 4 8.195 -52.691 -22.161 1.00 0.00 C ATOM 39 OG1 THR A 4 8.024 -51.600 -21.282 1.00 0.00 O ATOM 40 CG2 THR A 4 7.344 -52.456 -23.409 1.00 0.00 C ATOM 0 H THR A 4 6.949 -52.826 -19.873 1.00 0.00 H new ATOM 0 HA THR A 4 7.287 -54.644 -22.178 1.00 0.00 H new ATOM 0 HB THR A 4 9.241 -52.791 -22.450 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.317 -50.775 -21.723 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.677 -51.547 -23.910 1.00 0.00 H new ATOM 0 HG22 THR A 4 7.450 -53.303 -24.086 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.298 -52.350 -23.121 1.00 0.00 H new ATOM 47 N THR A 5 9.770 -55.273 -21.635 1.00 0.00 N ATOM 48 CA THR A 5 10.951 -55.965 -21.135 1.00 0.00 C ATOM 49 C THR A 5 12.095 -54.980 -20.910 1.00 0.00 C ATOM 50 O THR A 5 12.145 -53.919 -21.532 1.00 0.00 O ATOM 51 CB THR A 5 11.389 -57.039 -22.133 1.00 0.00 C ATOM 52 OG1 THR A 5 10.996 -56.653 -23.443 1.00 0.00 O ATOM 53 CG2 THR A 5 10.733 -58.372 -21.773 1.00 0.00 C ATOM 0 H THR A 5 9.653 -55.309 -22.648 1.00 0.00 H new ATOM 0 HA THR A 5 10.698 -56.434 -20.184 1.00 0.00 H new ATOM 0 HB THR A 5 12.473 -57.150 -22.096 1.00 0.00 H new ATOM 0 HG1 THR A 5 11.277 -57.339 -24.084 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.046 -59.136 -22.485 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.036 -58.667 -20.768 1.00 0.00 H new ATOM 0 HG23 THR A 5 9.649 -58.265 -21.809 1.00 0.00 H new ATOM 61 N PRO A 6 13.003 -55.317 -20.036 1.00 0.00 N ATOM 62 CA PRO A 6 14.171 -54.456 -19.709 1.00 0.00 C ATOM 63 C PRO A 6 14.824 -53.878 -20.962 1.00 0.00 C ATOM 64 O PRO A 6 15.065 -54.593 -21.935 1.00 0.00 O ATOM 65 CB PRO A 6 15.142 -55.390 -18.970 1.00 0.00 C ATOM 66 CG PRO A 6 14.491 -56.742 -18.911 1.00 0.00 C ATOM 67 CD PRO A 6 13.016 -56.557 -19.263 1.00 0.00 C ATOM 0 HA PRO A 6 13.878 -53.593 -19.111 1.00 0.00 H new ATOM 0 HB2 PRO A 6 16.097 -55.444 -19.492 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.348 -55.017 -17.967 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.969 -57.428 -19.610 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.596 -57.175 -17.916 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.634 -57.396 -19.844 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.397 -56.479 -18.369 1.00 0.00 H new