USER MOD reduce.3.24.130724 H: found=0, std=0, add=32, rem=0, adj=1 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 NoAdj-H: A 1 PRO H2 : A 1 PRO N : A 4 VAL C :(H bumps) USER MOD NoAdj-H: A 1 PRO H3 : A 1 PRO N : A 4 VAL C :(H bumps) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 1.332 0.004 -0.043 1.00 64.01 N ATOM 2 CA PRO A 1 2.122 -0.062 -1.277 1.00 33.33 C ATOM 3 C PRO A 1 1.998 -1.414 -1.972 1.00 3.12 C ATOM 4 O PRO A 1 2.644 -1.660 -2.991 1.00 52.21 O ATOM 5 CB PRO A 1 3.556 0.161 -0.792 1.00 64.21 C ATOM 6 CG PRO A 1 3.550 -0.287 0.629 1.00 43.22 C ATOM 7 CD PRO A 1 2.181 0.038 1.159 1.00 4.15 C ATOM 0 HA PRO A 1 1.789 0.668 -2.015 1.00 33.33 H new ATOM 0 HB2 PRO A 1 4.268 -0.413 -1.385 1.00 64.21 H new ATOM 0 HB3 PRO A 1 3.844 1.209 -0.875 1.00 64.21 H new ATOM 0 HG2 PRO A 1 3.754 -1.355 0.702 1.00 43.22 H new ATOM 0 HG3 PRO A 1 4.322 0.225 1.203 1.00 43.22 H new ATOM 0 HD2 PRO A 1 1.855 -0.690 1.902 1.00 4.15 H new ATOM 0 HD3 PRO A 1 2.158 1.016 1.639 1.00 4.15 H new ATOM 15 N TYR A 2 1.166 -2.286 -1.415 1.00 71.40 N ATOM 16 CA TYR A 2 0.960 -3.614 -1.981 1.00 34.32 C ATOM 17 C TYR A 2 -0.436 -4.136 -1.653 1.00 12.52 C ATOM 18 O TYR A 2 -0.635 -4.904 -0.712 1.00 24.50 O ATOM 19 CB TYR A 2 2.016 -4.586 -1.453 1.00 62.30 C ATOM 20 CG TYR A 2 2.267 -5.763 -2.368 1.00 64.23 C ATOM 21 CD1 TYR A 2 2.792 -5.578 -3.642 1.00 32.32 C ATOM 22 CD2 TYR A 2 1.979 -7.060 -1.960 1.00 45.25 C ATOM 23 CE1 TYR A 2 3.022 -6.651 -4.482 1.00 3.51 C ATOM 24 CE2 TYR A 2 2.208 -8.138 -2.793 1.00 41.13 C ATOM 25 CZ TYR A 2 2.729 -7.928 -4.053 1.00 24.30 C ATOM 26 OH TYR A 2 2.957 -9.000 -4.886 1.00 43.51 O ATOM 0 H TYR A 2 0.623 -2.098 -0.572 1.00 71.40 H new ATOM 0 HA TYR A 2 1.055 -3.538 -3.064 1.00 34.32 H new ATOM 0 HB2 TYR A 2 2.951 -4.047 -1.303 1.00 62.30 H new ATOM 0 HB3 TYR A 2 1.702 -4.956 -0.477 1.00 62.30 H new ATOM 0 HD1 TYR A 2 3.024 -4.579 -3.981 1.00 32.32 H new ATOM 0 HD2 TYR A 2 1.569 -7.228 -0.975 1.00 45.25 H new ATOM 0 HE1 TYR A 2 3.429 -6.490 -5.469 1.00 3.51 H new ATOM 0 HE2 TYR A 2 1.980 -9.140 -2.460 1.00 41.13 H new ATOM 0 HH TYR A 2 2.698 -9.829 -4.431 1.00 43.51 H new ATOM 36 N PRO A 3 -1.428 -3.708 -2.448 1.00 12.22 N ATOM 37 CA PRO A 3 -1.204 -2.792 -3.570 1.00 51.03 C ATOM 38 C PRO A 3 -0.837 -1.386 -3.107 1.00 71.32 C ATOM 39 O PRO A 3 -0.125 -0.660 -3.800 1.00 44.30 O ATOM 40 CB PRO A 3 -2.553 -2.781 -4.294 1.00 62.52 C ATOM 41 CG PRO A 3 -3.549 -3.139 -3.245 1.00 45.23 C ATOM 42 CD PRO A 3 -2.845 -4.085 -2.312 1.00 12.23 C ATOM 0 HA PRO A 3 -0.371 -3.111 -4.196 1.00 51.03 H new ATOM 0 HB2 PRO A 3 -2.764 -1.801 -4.723 1.00 62.52 H new ATOM 0 HB3 PRO A 3 -2.568 -3.498 -5.115 1.00 62.52 H new ATOM 0 HG2 PRO A 3 -3.893 -2.251 -2.714 1.00 45.23 H new ATOM 0 HG3 PRO A 3 -4.429 -3.608 -3.686 1.00 45.23 H new ATOM 0 HD2 PRO A 3 -3.194 -3.971 -1.286 1.00 12.23 H new ATOM 0 HD3 PRO A 3 -3.013 -5.125 -2.592 1.00 12.23 H new ATOM 50 N VAL A 4 -1.328 -1.009 -1.931 1.00 0.40 N ATOM 51 CA VAL A 4 -1.050 0.310 -1.374 1.00 51.15 C ATOM 52 C VAL A 4 -0.166 0.209 -0.137 1.00 5.11 C ATOM 53 O VAL A 4 -0.659 0.176 0.990 1.00 22.33 O ATOM 54 CB VAL A 4 -2.350 1.048 -1.004 1.00 12.22 C ATOM 55 CG1 VAL A 4 -2.039 2.413 -0.409 1.00 44.01 C ATOM 56 CG2 VAL A 4 -3.252 1.181 -2.221 1.00 54.44 C ATOM 0 H VAL A 4 -1.920 -1.598 -1.345 1.00 0.40 H new ATOM 0 HA VAL A 4 -0.527 0.875 -2.145 1.00 51.15 H new ATOM 0 HB VAL A 4 -2.878 0.462 -0.251 1.00 12.22 H new ATOM 0 HG11 VAL A 4 -2.970 2.919 -0.154 1.00 44.01 H new ATOM 0 HG12 VAL A 4 -1.435 2.289 0.490 1.00 44.01 H new ATOM 0 HG13 VAL A 4 -1.489 3.010 -1.136 1.00 44.01 H new ATOM 0 HG21 VAL A 4 -4.166 1.705 -1.941 1.00 54.44 H new ATOM 0 HG22 VAL A 4 -2.734 1.744 -2.998 1.00 54.44 H new ATOM 0 HG23 VAL A 4 -3.503 0.190 -2.598 1.00 54.44 H new