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 1.351 -0.002 -0.069 1.00 4.02 N ATOM 2 CA PRO A 1 2.116 -0.066 -1.318 1.00 4.14 C ATOM 3 C PRO A 1 1.976 -1.415 -2.015 1.00 1.30 C ATOM 4 O PRO A 1 2.601 -1.659 -3.047 1.00 44.22 O ATOM 5 CB PRO A 1 3.561 0.152 -0.860 1.00 71.12 C ATOM 6 CG PRO A 1 3.581 -0.301 0.559 1.00 42.20 C ATOM 7 CD PRO A 1 2.224 0.026 1.117 1.00 33.22 C ATOM 0 HA PRO A 1 1.770 0.667 -2.046 1.00 4.14 H new ATOM 0 HB2 PRO A 1 4.260 -0.422 -1.469 1.00 71.12 H new ATOM 0 HB3 PRO A 1 3.850 1.200 -0.945 1.00 71.12 H new ATOM 0 HG2 PRO A 1 3.783 -1.370 0.625 1.00 42.20 H new ATOM 0 HG3 PRO A 1 4.366 0.206 1.120 1.00 42.20 H new ATOM 0 HD2 PRO A 1 1.910 -0.703 1.864 1.00 33.22 H new ATOM 0 HD3 PRO A 1 2.213 1.003 1.601 1.00 33.22 H new ATOM 15 N TYR A 2 1.152 -2.287 -1.445 1.00 51.14 N ATOM 16 CA TYR A 2 0.931 -3.612 -2.012 1.00 23.22 C ATOM 17 C TYR A 2 -0.459 -4.131 -1.659 1.00 13.04 C ATOM 18 O TYR A 2 -0.641 -4.903 -0.717 1.00 14.01 O ATOM 19 CB TYR A 2 1.995 -4.589 -1.508 1.00 43.20 C ATOM 20 CG TYR A 2 2.219 -5.768 -2.428 1.00 1.23 C ATOM 21 CD1 TYR A 2 2.803 -5.599 -3.677 1.00 40.20 C ATOM 22 CD2 TYR A 2 1.847 -7.051 -2.047 1.00 25.43 C ATOM 23 CE1 TYR A 2 3.009 -6.673 -4.521 1.00 34.13 C ATOM 24 CE2 TYR A 2 2.051 -8.132 -2.883 1.00 54.13 C ATOM 25 CZ TYR A 2 2.631 -7.938 -4.119 1.00 50.53 C ATOM 26 OH TYR A 2 2.835 -9.011 -4.956 1.00 44.53 O ATOM 0 H TYR A 2 0.626 -2.100 -0.591 1.00 51.14 H new ATOM 0 HA TYR A 2 1.004 -3.532 -3.097 1.00 23.22 H new ATOM 0 HB2 TYR A 2 2.936 -4.054 -1.381 1.00 43.20 H new ATOM 0 HB3 TYR A 2 1.702 -4.957 -0.525 1.00 43.20 H new ATOM 0 HD1 TYR A 2 3.101 -4.611 -3.994 1.00 40.20 H new ATOM 0 HD2 TYR A 2 1.390 -7.206 -1.081 1.00 25.43 H new ATOM 0 HE1 TYR A 2 3.463 -6.524 -5.489 1.00 34.13 H new ATOM 0 HE2 TYR A 2 1.758 -9.123 -2.570 1.00 54.13 H new ATOM 0 HH TYR A 2 2.515 -9.829 -4.523 1.00 44.53 H new ATOM 36 N PRO A 3 -1.465 -3.698 -2.433 1.00 15.35 N ATOM 37 CA PRO A 3 -1.261 -2.778 -3.556 1.00 22.32 C ATOM 38 C PRO A 3 -0.881 -1.375 -3.095 1.00 31.33 C ATOM 39 O PRO A 3 -0.180 -0.648 -3.798 1.00 70.15 O ATOM 40 CB PRO A 3 -2.623 -2.762 -4.253 1.00 53.53 C ATOM 41 CG PRO A 3 -3.599 -3.120 -3.186 1.00 73.25 C ATOM 42 CD PRO A 3 -2.881 -4.071 -2.270 1.00 65.53 C ATOM 0 HA PRO A 3 -0.441 -3.096 -4.200 1.00 22.32 H new ATOM 0 HB2 PRO A 3 -2.840 -1.781 -4.675 1.00 53.53 H new ATOM 0 HB3 PRO A 3 -2.655 -3.477 -5.075 1.00 53.53 H new ATOM 0 HG2 PRO A 3 -3.930 -2.233 -2.646 1.00 73.25 H new ATOM 0 HG3 PRO A 3 -4.489 -3.584 -3.611 1.00 73.25 H new ATOM 0 HD2 PRO A 3 -3.210 -3.959 -1.237 1.00 65.53 H new ATOM 0 HD3 PRO A 3 -3.058 -5.109 -2.550 1.00 65.53 H new ATOM 50 N VAL A 4 -1.348 -1.001 -1.908 1.00 11.41 N ATOM 51 CA VAL A 4 -1.056 0.315 -1.352 1.00 40.31 C ATOM 52 C VAL A 4 -0.148 0.207 -0.132 1.00 43.34 C ATOM 53 O VAL A 4 -0.619 0.172 1.004 1.00 21.41 O ATOM 54 CB VAL A 4 -2.347 1.055 -0.953 1.00 44.34 C ATOM 55 CG1 VAL A 4 -2.019 2.412 -0.349 1.00 54.21 C ATOM 56 CG2 VAL A 4 -3.267 1.206 -2.155 1.00 61.33 C ATOM 0 H VAL A 4 -1.930 -1.591 -1.313 1.00 11.41 H new ATOM 0 HA VAL A 4 -0.547 0.882 -2.131 1.00 40.31 H new ATOM 0 HB VAL A 4 -2.866 0.464 -0.199 1.00 44.34 H new ATOM 0 HG11 VAL A 4 -2.943 2.920 -0.073 1.00 54.21 H new ATOM 0 HG12 VAL A 4 -1.401 2.275 0.538 1.00 54.21 H new ATOM 0 HG13 VAL A 4 -1.478 3.014 -1.079 1.00 54.21 H new ATOM 0 HG21 VAL A 4 -4.174 1.731 -1.855 1.00 61.33 H new ATOM 0 HG22 VAL A 4 -2.759 1.775 -2.933 1.00 61.33 H new ATOM 0 HG23 VAL A 4 -3.528 0.220 -2.539 1.00 61.33 H new