USER MOD reduce.3.24.130724 H: found=0, std=0, add=31, rem=0, adj=2 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 4 THR OG1 : rot -15:sc= 0.435 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 34 N THR A 4 -56.186 -71.221 -37.165 1.00 0.00 N ATOM 35 CA THR A 4 -56.333 -70.836 -35.766 1.00 0.00 C ATOM 36 C THR A 4 -57.286 -71.785 -35.046 1.00 0.00 C ATOM 37 O THR A 4 -58.475 -71.498 -34.907 1.00 0.00 O ATOM 38 CB THR A 4 -56.866 -69.404 -35.672 1.00 0.00 C ATOM 39 OG1 THR A 4 -57.857 -69.204 -36.669 1.00 0.00 O ATOM 40 CG2 THR A 4 -55.719 -68.415 -35.883 1.00 0.00 C ATOM 0 HA THR A 4 -55.355 -70.891 -35.288 1.00 0.00 H new ATOM 0 HB THR A 4 -57.303 -69.242 -34.687 1.00 0.00 H new ATOM 0 HG1 THR A 4 -57.802 -69.922 -37.333 1.00 0.00 H new ATOM 0 HG21 THR A 4 -56.100 -67.396 -35.816 1.00 0.00 H new ATOM 0 HG22 THR A 4 -54.960 -68.570 -35.117 1.00 0.00 H new ATOM 0 HG23 THR A 4 -55.278 -68.573 -36.867 1.00 0.00 H new ATOM 48 N THR A 5 -56.756 -72.915 -34.591 1.00 0.00 N ATOM 49 CA THR A 5 -57.570 -73.900 -33.887 1.00 0.00 C ATOM 50 C THR A 5 -56.688 -74.832 -33.064 1.00 0.00 C ATOM 51 O THR A 5 -56.483 -75.991 -33.425 1.00 0.00 O ATOM 52 CB THR A 5 -58.385 -74.719 -34.891 1.00 0.00 C ATOM 53 OG1 THR A 5 -59.156 -75.686 -34.194 1.00 0.00 O ATOM 54 CG2 THR A 5 -57.439 -75.421 -35.866 1.00 0.00 C ATOM 0 H THR A 5 -55.774 -73.171 -34.696 1.00 0.00 H new ATOM 0 HA THR A 5 -58.247 -73.372 -33.216 1.00 0.00 H new ATOM 0 HB THR A 5 -59.049 -74.058 -35.447 1.00 0.00 H new ATOM 0 HG1 THR A 5 -59.680 -76.211 -34.835 1.00 0.00 H new ATOM 0 HG21 THR A 5 -58.020 -76.004 -36.581 1.00 0.00 H new ATOM 0 HG22 THR A 5 -56.849 -74.676 -36.400 1.00 0.00 H new ATOM 0 HG23 THR A 5 -56.773 -76.084 -35.313 1.00 0.00 H new ATOM 62 N PRO A 6 -56.169 -74.345 -31.970 1.00 0.00 N ATOM 63 CA PRO A 6 -55.291 -75.136 -31.066 1.00 0.00 C ATOM 64 C PRO A 6 -56.086 -76.134 -30.227 1.00 0.00 C ATOM 65 O PRO A 6 -57.266 -76.373 -30.481 1.00 0.00 O ATOM 66 CB PRO A 6 -54.616 -74.086 -30.170 1.00 0.00 C ATOM 67 CG PRO A 6 -55.132 -72.744 -30.601 1.00 0.00 C ATOM 68 CD PRO A 6 -56.362 -72.984 -31.474 1.00 0.00 C ATOM 0 HA PRO A 6 -54.574 -75.736 -31.627 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -54.847 -74.269 -29.121 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -53.532 -74.133 -30.271 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -55.390 -72.136 -29.734 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -54.368 -72.200 -31.156 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -57.285 -72.893 -30.901 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -56.421 -72.264 -32.290 1.00 0.00 H new ATOM 76 N LEU A 7 -55.430 -76.712 -29.226 1.00 0.00 N ATOM 77 CA LEU A 7 -56.085 -77.681 -28.356 1.00 0.00 C ATOM 78 C LEU A 7 -55.274 -77.892 -27.081 1.00 0.00 C ATOM 79 O LEU A 7 -54.213 -78.514 -27.105 1.00 0.00 O ATOM 80 CB LEU A 7 -56.244 -79.016 -29.088 1.00 0.00 C ATOM 81 CG LEU A 7 -57.489 -79.737 -28.570 1.00 0.00 C ATOM 82 CD1 LEU A 7 -57.618 -81.094 -29.263 1.00 0.00 C ATOM 83 CD2 LEU A 7 -57.365 -79.946 -27.060 1.00 0.00 C ATOM 0 H LEU A 7 -54.453 -76.528 -28.998 1.00 0.00 H new ATOM 0 HA LEU A 7 -57.068 -77.294 -28.088 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -56.329 -78.846 -30.161 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -55.361 -79.636 -28.932 1.00 0.00 H new ATOM 0 HG LEU A 7 -58.372 -79.135 -28.783 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -58.505 -81.608 -28.894 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -57.706 -80.946 -30.339 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -56.735 -81.697 -29.050 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -58.252 -80.460 -26.690 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -56.482 -80.548 -26.847 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -57.273 -78.979 -26.565 1.00 0.00 H new