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 1.377 0.030 -0.120 1.00 32.43 N ATOM 2 CA PRO A 1 2.115 -0.055 -1.383 1.00 45.40 C ATOM 3 C PRO A 1 1.971 -1.418 -2.050 1.00 35.44 C ATOM 4 O PRO A 1 2.576 -1.679 -3.090 1.00 34.23 O ATOM 5 CB PRO A 1 3.568 0.183 -0.961 1.00 73.23 C ATOM 6 CG PRO A 1 3.622 -0.240 0.466 1.00 34.41 C ATOM 7 CD PRO A 1 2.274 0.088 1.047 1.00 71.14 C ATOM 0 HA PRO A 1 1.747 0.660 -2.118 1.00 45.40 H new ATOM 0 HB2 PRO A 1 4.258 -0.398 -1.573 1.00 73.23 H new ATOM 0 HB3 PRO A 1 3.847 1.231 -1.074 1.00 73.23 H new ATOM 0 HG2 PRO A 1 3.834 -1.306 0.549 1.00 34.41 H new ATOM 0 HG3 PRO A 1 4.415 0.285 0.999 1.00 34.41 H new ATOM 0 HD2 PRO A 1 1.982 -0.629 1.815 1.00 71.14 H new ATOM 0 HD3 PRO A 1 2.266 1.074 1.512 1.00 71.14 H new ATOM 15 N TYR A 2 1.165 -2.284 -1.445 1.00 21.41 N ATOM 16 CA TYR A 2 0.942 -3.623 -1.979 1.00 44.43 C ATOM 17 C TYR A 2 -0.436 -4.144 -1.586 1.00 55.20 C ATOM 18 O TYR A 2 -0.593 -4.897 -0.625 1.00 61.41 O ATOM 19 CB TYR A 2 2.024 -4.581 -1.478 1.00 61.14 C ATOM 20 CG TYR A 2 2.299 -5.731 -2.422 1.00 13.54 C ATOM 21 CD1 TYR A 2 3.578 -5.964 -2.910 1.00 23.23 C ATOM 22 CD2 TYR A 2 1.278 -6.584 -2.824 1.00 2.51 C ATOM 23 CE1 TYR A 2 3.833 -7.013 -3.772 1.00 44.43 C ATOM 24 CE2 TYR A 2 1.524 -7.635 -3.685 1.00 64.40 C ATOM 25 CZ TYR A 2 2.803 -7.846 -4.157 1.00 3.52 C ATOM 26 OH TYR A 2 3.054 -8.892 -5.015 1.00 14.12 O ATOM 0 H TYR A 2 0.655 -2.083 -0.585 1.00 21.41 H new ATOM 0 HA TYR A 2 0.992 -3.566 -3.066 1.00 44.43 H new ATOM 0 HB2 TYR A 2 2.947 -4.023 -1.320 1.00 61.14 H new ATOM 0 HB3 TYR A 2 1.723 -4.981 -0.510 1.00 61.14 H new ATOM 0 HD1 TYR A 2 4.387 -5.314 -2.611 1.00 23.23 H new ATOM 0 HD2 TYR A 2 0.275 -6.422 -2.457 1.00 2.51 H new ATOM 0 HE1 TYR A 2 4.834 -7.180 -4.143 1.00 44.43 H new ATOM 0 HE2 TYR A 2 0.719 -8.289 -3.987 1.00 64.40 H new ATOM 0 HH TYR A 2 2.223 -9.382 -5.185 1.00 14.12 H new ATOM 36 N PRO A 3 -1.462 -3.734 -2.347 1.00 41.41 N ATOM 37 CA PRO A 3 -1.288 -2.836 -3.493 1.00 61.21 C ATOM 38 C PRO A 3 -0.909 -1.421 -3.069 1.00 30.30 C ATOM 39 O PRO A 3 -0.229 -0.704 -3.802 1.00 45.23 O ATOM 40 CB PRO A 3 -2.665 -2.843 -4.162 1.00 21.44 C ATOM 41 CG PRO A 3 -3.616 -3.187 -3.067 1.00 45.22 C ATOM 42 CD PRO A 3 -2.870 -4.114 -2.147 1.00 54.02 C ATOM 0 HA PRO A 3 -0.480 -3.163 -4.147 1.00 61.21 H new ATOM 0 HB2 PRO A 3 -2.898 -1.872 -4.598 1.00 21.44 H new ATOM 0 HB3 PRO A 3 -2.709 -3.574 -4.969 1.00 21.44 H new ATOM 0 HG2 PRO A 3 -3.943 -2.292 -2.538 1.00 45.22 H new ATOM 0 HG3 PRO A 3 -4.511 -3.667 -3.463 1.00 45.22 H new ATOM 0 HD2 PRO A 3 -3.178 -3.984 -1.109 1.00 54.02 H new ATOM 0 HD3 PRO A 3 -3.044 -5.159 -2.402 1.00 54.02 H new ATOM 50 N VAL A 4 -1.354 -1.026 -1.880 1.00 44.44 N ATOM 51 CA VAL A 4 -1.060 0.303 -1.358 1.00 4.51 C ATOM 52 C VAL A 4 -0.125 0.227 -0.156 1.00 42.10 C ATOM 53 O VAL A 4 -0.571 0.212 0.991 1.00 75.32 O ATOM 54 CB VAL A 4 -2.347 1.042 -0.947 1.00 10.41 C ATOM 55 CG1 VAL A 4 -2.019 2.425 -0.405 1.00 13.23 C ATOM 56 CG2 VAL A 4 -3.306 1.136 -2.124 1.00 71.20 C ATOM 0 H VAL A 4 -1.919 -1.607 -1.261 1.00 44.44 H new ATOM 0 HA VAL A 4 -0.572 0.857 -2.160 1.00 4.51 H new ATOM 0 HB VAL A 4 -2.834 0.474 -0.155 1.00 10.41 H new ATOM 0 HG11 VAL A 4 -2.941 2.932 -0.120 1.00 13.23 H new ATOM 0 HG12 VAL A 4 -1.372 2.330 0.467 1.00 13.23 H new ATOM 0 HG13 VAL A 4 -1.509 3.005 -1.174 1.00 13.23 H new ATOM 0 HG21 VAL A 4 -4.210 1.661 -1.816 1.00 71.20 H new ATOM 0 HG22 VAL A 4 -2.830 1.681 -2.939 1.00 71.20 H new ATOM 0 HG23 VAL A 4 -3.566 0.133 -2.462 1.00 71.20 H new TER 66 VAL A 4