USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 32 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 40:sc= 0.975 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -68.024 -70.386 -34.589 1.00 0.00 N ATOM 8 CA PRO A 2 -66.903 -71.302 -34.246 1.00 0.00 C ATOM 9 C PRO A 2 -67.337 -72.765 -34.255 1.00 0.00 C ATOM 10 O PRO A 2 -67.813 -73.288 -33.248 1.00 0.00 O ATOM 11 CB PRO A 2 -66.473 -70.869 -32.835 1.00 0.00 C ATOM 12 CG PRO A 2 -67.366 -69.732 -32.433 1.00 0.00 C ATOM 13 CD PRO A 2 -68.069 -69.232 -33.693 1.00 0.00 C ATOM 0 HA PRO A 2 -66.094 -71.237 -34.973 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -66.564 -71.698 -32.133 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -65.428 -70.559 -32.828 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -68.095 -70.061 -31.692 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -66.785 -68.932 -31.975 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -69.094 -68.924 -33.486 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -67.558 -68.370 -34.122 1.00 0.00 H new ATOM 21 N THR A 3 -67.169 -73.420 -35.400 1.00 0.00 N ATOM 22 CA THR A 3 -67.545 -74.822 -35.527 1.00 0.00 C ATOM 23 C THR A 3 -66.603 -75.544 -36.486 1.00 0.00 C ATOM 24 O THR A 3 -65.639 -74.961 -36.981 1.00 0.00 O ATOM 25 CB THR A 3 -68.982 -74.933 -36.042 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.084 -74.217 -37.254 1.00 0.00 O ATOM 27 CG2 THR A 3 -69.946 -74.320 -35.025 1.00 0.00 C ATOM 0 H THR A 3 -66.778 -73.006 -36.246 1.00 0.00 H new ATOM 0 HA THR A 3 -67.474 -75.288 -34.544 1.00 0.00 H new ATOM 0 HB THR A 3 -69.235 -75.982 -36.195 1.00 0.00 H new ATOM 0 HG1 THR A 3 -70.000 -74.282 -37.596 1.00 0.00 H new ATOM 0 HG21 THR A 3 -70.967 -74.402 -35.397 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.861 -74.851 -34.077 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.697 -73.269 -34.875 1.00 0.00 H new ATOM 34 N THR A 4 -66.889 -76.817 -36.743 1.00 0.00 N ATOM 35 CA THR A 4 -66.060 -77.609 -37.644 1.00 0.00 C ATOM 36 C THR A 4 -66.928 -78.489 -38.536 1.00 0.00 C ATOM 37 O THR A 4 -68.110 -78.696 -38.259 1.00 0.00 O ATOM 38 CB THR A 4 -65.101 -78.487 -36.835 1.00 0.00 C ATOM 39 OG1 THR A 4 -65.857 -79.271 -35.938 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.141 -77.605 -36.034 1.00 0.00 C ATOM 0 H THR A 4 -67.682 -77.319 -36.343 1.00 0.00 H new ATOM 0 HA THR A 4 -65.486 -76.928 -38.273 1.00 0.00 H new ATOM 0 HB THR A 4 -64.529 -79.123 -37.510 1.00 0.00 H new ATOM 0 HG1 THR A 4 -65.255 -79.840 -35.414 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.461 -78.235 -35.460 1.00 0.00 H new ATOM 0 HG22 THR A 4 -63.567 -76.979 -36.717 1.00 0.00 H new ATOM 0 HG23 THR A 4 -64.710 -76.972 -35.353 1.00 0.00 H new ATOM 47 N THR A 5 -66.335 -79.004 -39.608 1.00 0.00 N ATOM 48 CA THR A 5 -67.065 -79.862 -40.535 1.00 0.00 C ATOM 49 C THR A 5 -66.147 -80.937 -41.107 1.00 0.00 C ATOM 50 O THR A 5 -65.286 -80.655 -41.942 1.00 0.00 O ATOM 51 CB THR A 5 -67.645 -79.023 -41.677 1.00 0.00 C ATOM 52 OG1 THR A 5 -66.587 -78.349 -42.322 1.00 0.00 O ATOM 53 CG2 THR A 5 -68.622 -77.988 -41.116 1.00 0.00 C ATOM 0 H THR A 5 -65.358 -78.844 -39.855 1.00 0.00 H new ATOM 0 HA THR A 5 -67.876 -80.345 -39.991 1.00 0.00 H new ATOM 0 HB THR A 5 -68.170 -79.672 -42.378 1.00 0.00 H new ATOM 0 HG1 THR A 5 -65.816 -78.949 -42.400 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.032 -77.394 -41.933 1.00 0.00 H new ATOM 0 HG22 THR A 5 -69.433 -78.498 -40.596 1.00 0.00 H new ATOM 0 HG23 THR A 5 -68.098 -77.334 -40.419 1.00 0.00 H new ATOM 60 N PRO A 6 -66.317 -82.156 -40.671 1.00 0.00 N ATOM 61 CA PRO A 6 -65.507 -83.308 -41.149 1.00 0.00 C ATOM 62 C PRO A 6 -65.926 -83.763 -42.544 1.00 0.00 C ATOM 63 O PRO A 6 -67.106 -83.718 -42.894 1.00 0.00 O ATOM 64 CB PRO A 6 -65.765 -84.414 -40.113 1.00 0.00 C ATOM 65 CG PRO A 6 -66.707 -83.847 -39.091 1.00 0.00 C ATOM 66 CD PRO A 6 -67.304 -82.569 -39.675 1.00 0.00 C ATOM 0 HA PRO A 6 -64.452 -83.048 -41.236 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -66.197 -85.295 -40.589 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -64.832 -84.729 -39.645 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -67.493 -84.564 -38.855 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -66.180 -83.634 -38.161 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -68.279 -82.752 -40.127 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -67.446 -81.806 -38.910 1.00 0.00 H new