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 1.341 0.000 0.000 1.00 3.00 N ATOM 2 CA PRO A 1 2.133 -0.001 -1.234 1.00 11.02 C ATOM 3 C PRO A 1 2.035 -1.325 -1.984 1.00 43.11 C ATOM 4 O PRO A 1 2.687 -1.517 -3.011 1.00 55.12 O ATOM 5 CB PRO A 1 3.563 0.229 -0.738 1.00 32.50 C ATOM 6 CG PRO A 1 3.564 -0.277 0.663 1.00 34.23 C ATOM 7 CD PRO A 1 2.188 0.000 1.204 1.00 4.45 C ATOM 0 HA PRO A 1 1.787 0.752 -1.942 1.00 11.02 H new ATOM 0 HB2 PRO A 1 4.286 -0.307 -1.353 1.00 32.50 H new ATOM 0 HB3 PRO A 1 3.831 1.285 -0.778 1.00 32.50 H new ATOM 0 HG2 PRO A 1 3.788 -1.343 0.693 1.00 34.23 H new ATOM 0 HG3 PRO A 1 4.326 0.225 1.259 1.00 34.23 H new ATOM 0 HD2 PRO A 1 1.875 -0.764 1.915 1.00 4.45 H new ATOM 0 HD3 PRO A 1 2.146 0.957 1.725 1.00 4.45 H new ATOM 15 N TYR A 2 1.218 -2.235 -1.465 1.00 42.43 N ATOM 16 CA TYR A 2 1.037 -3.542 -2.086 1.00 1.34 C ATOM 17 C TYR A 2 -0.349 -4.101 -1.782 1.00 32.53 C ATOM 18 O TYR A 2 -0.534 -4.912 -0.874 1.00 34.13 O ATOM 19 CB TYR A 2 2.111 -4.515 -1.596 1.00 52.12 C ATOM 20 CG TYR A 2 2.203 -5.779 -2.420 1.00 33.51 C ATOM 21 CD1 TYR A 2 2.342 -5.723 -3.801 1.00 62.33 C ATOM 22 CD2 TYR A 2 2.149 -7.030 -1.817 1.00 71.25 C ATOM 23 CE1 TYR A 2 2.426 -6.876 -4.558 1.00 52.13 C ATOM 24 CE2 TYR A 2 2.233 -8.188 -2.566 1.00 42.03 C ATOM 25 CZ TYR A 2 2.371 -8.106 -3.936 1.00 44.32 C ATOM 26 OH TYR A 2 2.454 -9.257 -4.686 1.00 3.33 O ATOM 0 H TYR A 2 0.671 -2.092 -0.616 1.00 42.43 H new ATOM 0 HA TYR A 2 1.131 -3.421 -3.165 1.00 1.34 H new ATOM 0 HB2 TYR A 2 3.078 -4.012 -1.608 1.00 52.12 H new ATOM 0 HB3 TYR A 2 1.903 -4.781 -0.560 1.00 52.12 H new ATOM 0 HD1 TYR A 2 2.385 -4.762 -4.291 1.00 62.33 H new ATOM 0 HD2 TYR A 2 2.040 -7.098 -0.745 1.00 71.25 H new ATOM 0 HE1 TYR A 2 2.534 -6.814 -5.631 1.00 52.13 H new ATOM 0 HE2 TYR A 2 2.191 -9.152 -2.081 1.00 42.03 H new ATOM 0 HH TYR A 2 2.400 -10.037 -4.095 1.00 3.33 H new ATOM 36 N PRO A 3 -1.348 -3.660 -2.560 1.00 52.32 N ATOM 37 CA PRO A 3 -1.140 -2.694 -3.644 1.00 22.53 C ATOM 38 C PRO A 3 -0.799 -1.303 -3.122 1.00 53.55 C ATOM 39 O PRO A 3 -0.100 -0.535 -3.784 1.00 24.14 O ATOM 40 CB PRO A 3 -2.488 -2.679 -4.369 1.00 3.10 C ATOM 41 CG PRO A 3 -3.478 -3.097 -3.337 1.00 62.44 C ATOM 42 CD PRO A 3 -2.758 -4.068 -2.442 1.00 51.13 C ATOM 0 HA PRO A 3 -0.301 -2.971 -4.282 1.00 22.53 H new ATOM 0 HB2 PRO A 3 -2.717 -1.687 -4.758 1.00 3.10 H new ATOM 0 HB3 PRO A 3 -2.489 -3.363 -5.218 1.00 3.10 H new ATOM 0 HG2 PRO A 3 -3.838 -2.238 -2.771 1.00 62.44 H new ATOM 0 HG3 PRO A 3 -4.349 -3.563 -3.798 1.00 62.44 H new ATOM 0 HD2 PRO A 3 -3.110 -4.003 -1.413 1.00 51.13 H new ATOM 0 HD3 PRO A 3 -2.907 -5.098 -2.765 1.00 51.13 H new ATOM 50 N VAL A 4 -1.298 -0.983 -1.933 1.00 11.34 N ATOM 51 CA VAL A 4 -1.045 0.317 -1.322 1.00 32.12 C ATOM 52 C VAL A 4 -0.160 0.181 -0.088 1.00 12.21 C ATOM 53 O VAL A 4 -0.654 0.093 1.036 1.00 2.12 O ATOM 54 CB VAL A 4 -2.359 1.015 -0.923 1.00 51.04 C ATOM 55 CG1 VAL A 4 -2.081 2.412 -0.390 1.00 11.11 C ATOM 56 CG2 VAL A 4 -3.314 1.067 -2.106 1.00 50.44 C ATOM 0 H VAL A 4 -1.880 -1.606 -1.373 1.00 11.34 H new ATOM 0 HA VAL A 4 -0.532 0.923 -2.069 1.00 32.12 H new ATOM 0 HB VAL A 4 -2.831 0.437 -0.129 1.00 51.04 H new ATOM 0 HG11 VAL A 4 -3.021 2.890 -0.113 1.00 11.11 H new ATOM 0 HG12 VAL A 4 -1.436 2.345 0.486 1.00 11.11 H new ATOM 0 HG13 VAL A 4 -1.586 3.004 -1.160 1.00 11.11 H new ATOM 0 HG21 VAL A 4 -4.237 1.563 -1.807 1.00 50.44 H new ATOM 0 HG22 VAL A 4 -2.852 1.622 -2.922 1.00 50.44 H new ATOM 0 HG23 VAL A 4 -3.538 0.053 -2.438 1.00 50.44 H new