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 1.338 0.028 -0.020 1.00 64.03 N ATOM 2 CA PRO A 1 2.113 0.044 -1.265 1.00 55.40 C ATOM 3 C PRO A 1 2.035 -1.282 -2.013 1.00 41.14 C ATOM 4 O PRO A 1 2.676 -1.460 -3.050 1.00 1.55 O ATOM 5 CB PRO A 1 3.544 0.307 -0.789 1.00 55.34 C ATOM 6 CG PRO A 1 3.576 -0.197 0.612 1.00 74.30 C ATOM 7 CD PRO A 1 2.202 0.049 1.172 1.00 20.22 C ATOM 0 HA PRO A 1 1.740 0.789 -1.968 1.00 55.40 H new ATOM 0 HB2 PRO A 1 4.271 -0.213 -1.413 1.00 55.34 H new ATOM 0 HB3 PRO A 1 3.787 1.369 -0.833 1.00 55.34 H new ATOM 0 HG2 PRO A 1 3.824 -1.258 0.639 1.00 74.30 H new ATOM 0 HG3 PRO A 1 4.335 0.323 1.197 1.00 74.30 H new ATOM 0 HD2 PRO A 1 1.917 -0.721 1.889 1.00 20.22 H new ATOM 0 HD3 PRO A 1 2.146 1.005 1.692 1.00 20.22 H new ATOM 15 N TYR A 2 1.247 -2.210 -1.483 1.00 13.02 N ATOM 16 CA TYR A 2 1.087 -3.521 -2.100 1.00 23.31 C ATOM 17 C TYR A 2 -0.281 -4.113 -1.777 1.00 13.15 C ATOM 18 O TYR A 2 -0.435 -4.927 -0.866 1.00 11.35 O ATOM 19 CB TYR A 2 2.190 -4.469 -1.625 1.00 70.11 C ATOM 20 CG TYR A 2 2.293 -5.737 -2.443 1.00 52.52 C ATOM 21 CD1 TYR A 2 2.948 -5.744 -3.669 1.00 21.34 C ATOM 22 CD2 TYR A 2 1.734 -6.926 -1.992 1.00 1.32 C ATOM 23 CE1 TYR A 2 3.044 -6.900 -4.420 1.00 10.40 C ATOM 24 CE2 TYR A 2 1.826 -8.086 -2.736 1.00 24.03 C ATOM 25 CZ TYR A 2 2.482 -8.068 -3.949 1.00 41.10 C ATOM 26 OH TYR A 2 2.575 -9.221 -4.694 1.00 30.43 O ATOM 0 H TYR A 2 0.709 -2.079 -0.627 1.00 13.02 H new ATOM 0 HA TYR A 2 1.163 -3.397 -3.180 1.00 23.31 H new ATOM 0 HB2 TYR A 2 3.146 -3.946 -1.659 1.00 70.11 H new ATOM 0 HB3 TYR A 2 2.007 -4.733 -0.583 1.00 70.11 H new ATOM 0 HD1 TYR A 2 3.389 -4.831 -4.041 1.00 21.34 H new ATOM 0 HD2 TYR A 2 1.219 -6.944 -1.043 1.00 1.32 H new ATOM 0 HE1 TYR A 2 3.556 -6.889 -5.371 1.00 10.40 H new ATOM 0 HE2 TYR A 2 1.387 -9.002 -2.370 1.00 24.03 H new ATOM 0 HH TYR A 2 2.128 -9.953 -4.220 1.00 30.43 H new ATOM 36 N PRO A 3 -1.301 -3.695 -2.541 1.00 61.04 N ATOM 37 CA PRO A 3 -1.130 -2.726 -3.628 1.00 70.32 C ATOM 38 C PRO A 3 -0.815 -1.326 -3.113 1.00 23.34 C ATOM 39 O PRO A 3 -0.142 -0.543 -3.784 1.00 34.41 O ATOM 40 CB PRO A 3 -2.488 -2.743 -4.335 1.00 2.43 C ATOM 41 CG PRO A 3 -3.454 -3.183 -3.289 1.00 44.03 C ATOM 42 CD PRO A 3 -2.699 -4.136 -2.404 1.00 12.33 C ATOM 0 HA PRO A 3 -0.293 -2.985 -4.276 1.00 70.32 H new ATOM 0 HB2 PRO A 3 -2.745 -1.757 -4.722 1.00 2.43 H new ATOM 0 HB3 PRO A 3 -2.484 -3.427 -5.183 1.00 2.43 H new ATOM 0 HG2 PRO A 3 -3.826 -2.332 -2.719 1.00 44.03 H new ATOM 0 HG3 PRO A 3 -4.320 -3.670 -3.737 1.00 44.03 H new ATOM 0 HD2 PRO A 3 -3.039 -4.079 -1.370 1.00 12.33 H new ATOM 0 HD3 PRO A 3 -2.827 -5.170 -2.725 1.00 12.33 H new ATOM 50 N VAL A 4 -1.304 -1.017 -1.916 1.00 30.11 N ATOM 51 CA VAL A 4 -1.073 0.288 -1.309 1.00 42.55 C ATOM 52 C VAL A 4 -0.168 0.174 -0.088 1.00 2.51 C ATOM 53 O VAL A 4 -0.644 0.076 1.043 1.00 63.00 O ATOM 54 CB VAL A 4 -2.397 0.956 -0.893 1.00 42.43 C ATOM 55 CG1 VAL A 4 -2.138 2.336 -0.306 1.00 61.43 C ATOM 56 CG2 VAL A 4 -3.346 1.042 -2.079 1.00 44.23 C ATOM 0 H VAL A 4 -1.863 -1.653 -1.347 1.00 30.11 H new ATOM 0 HA VAL A 4 -0.585 0.905 -2.063 1.00 42.55 H new ATOM 0 HB VAL A 4 -2.867 0.343 -0.124 1.00 42.43 H new ATOM 0 HG11 VAL A 4 -3.085 2.792 -0.018 1.00 61.43 H new ATOM 0 HG12 VAL A 4 -1.498 2.244 0.571 1.00 61.43 H new ATOM 0 HG13 VAL A 4 -1.645 2.961 -1.050 1.00 61.43 H new ATOM 0 HG21 VAL A 4 -4.276 1.517 -1.767 1.00 44.23 H new ATOM 0 HG22 VAL A 4 -2.886 1.632 -2.871 1.00 44.23 H new ATOM 0 HG23 VAL A 4 -3.557 0.039 -2.450 1.00 44.23 H new