USER MOD reduce.3.24.130724 H: found=0, std=0, add=44, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 44 hydrogens (3 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 2 LYS NZ :NH3+ -177:sc= -4.63! (180deg=-4.78!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -119:sc= 0.287 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 6 -9.415 -3.663 -1.671 1.00 0.00 C HETATM 2 O ACE A 6 -8.859 -4.225 -0.734 1.00 0.00 O HETATM 3 CH3 ACE A 6 -9.108 -4.053 -3.107 1.00 0.00 C HETATM 0 H1 ACE A 6 -10.021 -4.398 -3.593 1.00 0.00 H new HETATM 0 H2 ACE A 6 -8.715 -3.189 -3.643 1.00 0.00 H new HETATM 0 H3 ACE A 6 -8.368 -4.853 -3.116 1.00 0.00 H new ATOM 7 N SER A 5 -10.327 -2.645 -1.493 1.00 0.00 N ATOM 8 CA SER A 5 -10.758 -2.086 -0.189 1.00 0.00 C ATOM 9 C SER A 5 -9.697 -1.138 0.431 1.00 0.00 C ATOM 10 O SER A 5 -10.017 -0.038 0.877 1.00 0.00 O ATOM 11 CB SER A 5 -11.242 -3.064 0.901 1.00 0.00 C ATOM 12 OG SER A 5 -11.806 -2.391 2.021 1.00 0.00 O ATOM 0 H SER A 5 -10.785 -2.190 -2.282 1.00 0.00 H new ATOM 0 HA SER A 5 -11.652 -1.544 -0.496 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.983 -3.740 0.476 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.404 -3.677 1.233 1.00 0.00 H new ATOM 0 HG SER A 5 -11.289 -2.605 2.826 1.00 0.00 H new ATOM 18 N TYR A 4 -8.415 -1.620 0.489 1.00 0.00 N ATOM 19 CA TYR A 4 -7.292 -0.963 1.185 1.00 0.00 C ATOM 20 C TYR A 4 -6.051 -0.699 0.257 1.00 0.00 C ATOM 21 O TYR A 4 -5.812 -1.421 -0.707 1.00 0.00 O ATOM 22 CB TYR A 4 -6.806 -1.817 2.368 1.00 0.00 C ATOM 23 CG TYR A 4 -7.920 -2.258 3.306 1.00 0.00 C ATOM 24 CD1 TYR A 4 -8.605 -1.324 4.093 1.00 0.00 C ATOM 25 CD2 TYR A 4 -8.343 -3.589 3.349 1.00 0.00 C ATOM 26 CE1 TYR A 4 -9.674 -1.711 4.901 1.00 0.00 C ATOM 27 CE2 TYR A 4 -9.412 -3.996 4.154 1.00 0.00 C ATOM 28 CZ TYR A 4 -10.083 -3.051 4.937 1.00 0.00 C ATOM 29 OH TYR A 4 -11.141 -3.366 5.740 1.00 0.00 O ATOM 0 H TYR A 4 -8.143 -2.494 0.040 1.00 0.00 H new ATOM 0 HA TYR A 4 -7.688 -0.005 1.522 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -6.298 -2.701 1.982 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -6.069 -1.249 2.936 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -8.301 -0.288 4.074 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -7.831 -4.323 2.745 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -10.189 -0.975 5.501 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -9.717 -5.032 4.171 1.00 0.00 H new ATOM 0 HH TYR A 4 -11.326 -4.326 5.675 1.00 0.00 H new ATOM 39 N VAL A 3 -5.212 0.339 0.620 1.00 0.00 N ATOM 40 CA VAL A 3 -4.014 0.701 -0.171 1.00 0.00 C ATOM 41 C VAL A 3 -2.748 0.111 0.579 1.00 0.00 C ATOM 42 O VAL A 3 -2.402 0.539 1.680 1.00 0.00 O ATOM 43 CB VAL A 3 -3.883 2.232 -0.314 1.00 0.00 C ATOM 44 CG1 VAL A 3 -2.630 2.622 -1.117 1.00 0.00 C ATOM 45 CG2 VAL A 3 -5.138 2.878 -0.941 1.00 0.00 C ATOM 0 H VAL A 3 -5.357 0.920 1.446 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.096 0.288 -1.177 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.782 2.621 0.699 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.572 3.708 -1.196 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.741 2.247 -0.609 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.688 2.188 -2.115 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.992 3.955 -1.019 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.304 2.462 -1.935 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.005 2.673 -0.313 1.00 0.00 H new ATOM 55 N LYS A 2 -2.007 -0.881 -0.054 1.00 0.00 N ATOM 56 CA LYS A 2 -0.863 -1.547 0.599 1.00 0.00 C ATOM 57 C LYS A 2 0.418 -0.641 0.395 1.00 0.00 C ATOM 58 O LYS A 2 1.343 -1.003 -0.326 1.00 0.00 O ATOM 59 CB LYS A 2 -0.665 -2.964 0.022 1.00 0.00 C ATOM 60 CG LYS A 2 -1.820 -3.980 0.190 1.00 0.00 C ATOM 61 CD LYS A 2 -3.194 -3.743 -0.480 1.00 0.00 C ATOM 62 CE LYS A 2 -3.271 -3.612 -2.012 1.00 0.00 C ATOM 63 NZ LYS A 2 -2.569 -2.430 -2.511 1.00 0.00 N ATOM 0 H LYS A 2 -2.199 -1.213 -0.999 1.00 0.00 H new ATOM 0 HA LYS A 2 -1.047 -1.666 1.667 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.458 -2.866 -1.044 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.226 -3.391 0.482 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -1.453 -4.942 -0.167 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -2.000 -4.084 1.260 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -3.847 -4.565 -0.188 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.615 -2.834 -0.052 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.845 -4.504 -2.471 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.316 -3.565 -2.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -2.694 -2.361 -3.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -2.957 -1.578 -2.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -1.556 -2.509 -2.290 1.00 0.00 H new ATOM 76 N ALA A 1 0.448 0.557 1.088 1.00 0.00 N ATOM 77 CA ALA A 1 1.581 1.475 0.963 1.00 0.00 C ATOM 78 C ALA A 1 1.720 2.448 2.172 1.00 0.00 C ATOM 79 O ALA A 1 2.594 3.284 2.278 1.00 0.00 O ATOM 80 CB ALA A 1 1.592 2.275 -0.354 1.00 0.00 C ATOM 81 OXT ALA A 1 0.796 2.337 3.164 1.00 0.00 O ATOM 0 H ALA A 1 -0.291 0.876 1.714 1.00 0.00 H new ATOM 0 HA ALA A 1 2.448 0.814 0.954 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.461 2.933 -0.373 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.640 1.586 -1.198 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.683 2.872 -0.424 1.00 0.00 H new TER 88 ALA A 1