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 1.357 -0.023 -0.056 1.00 24.33 N ATOM 2 CA PRO A 1 2.130 -0.107 -1.299 1.00 15.10 C ATOM 3 C PRO A 1 1.971 -1.457 -1.990 1.00 2.00 C ATOM 4 O PRO A 1 2.599 -1.717 -3.017 1.00 32.12 O ATOM 5 CB PRO A 1 3.574 0.089 -0.833 1.00 44.11 C ATOM 6 CG PRO A 1 3.578 -0.356 0.589 1.00 73.04 C ATOM 7 CD PRO A 1 2.222 -0.004 1.136 1.00 42.40 C ATOM 0 HA PRO A 1 1.802 0.628 -2.034 1.00 15.10 H new ATOM 0 HB2 PRO A 1 4.267 -0.500 -1.434 1.00 44.11 H new ATOM 0 HB3 PRO A 1 3.881 1.131 -0.922 1.00 44.11 H new ATOM 0 HG2 PRO A 1 3.762 -1.428 0.662 1.00 73.04 H new ATOM 0 HG3 PRO A 1 4.367 0.142 1.152 1.00 73.04 H new ATOM 0 HD2 PRO A 1 1.891 -0.725 1.884 1.00 42.40 H new ATOM 0 HD3 PRO A 1 2.224 0.975 1.615 1.00 42.40 H new ATOM 15 N TYR A 2 1.129 -2.312 -1.421 1.00 71.21 N ATOM 16 CA TYR A 2 0.890 -3.637 -1.982 1.00 13.32 C ATOM 17 C TYR A 2 -0.512 -4.130 -1.635 1.00 24.21 C ATOM 18 O TYR A 2 -0.713 -4.894 -0.690 1.00 43.14 O ATOM 19 CB TYR A 2 1.934 -4.628 -1.466 1.00 30.13 C ATOM 20 CG TYR A 2 2.205 -5.772 -2.417 1.00 10.12 C ATOM 21 CD1 TYR A 2 2.642 -5.534 -3.714 1.00 73.31 C ATOM 22 CD2 TYR A 2 2.025 -7.091 -2.017 1.00 41.43 C ATOM 23 CE1 TYR A 2 2.890 -6.576 -4.586 1.00 73.34 C ATOM 24 CE2 TYR A 2 2.272 -8.139 -2.882 1.00 61.04 C ATOM 25 CZ TYR A 2 2.704 -7.877 -4.166 1.00 13.21 C ATOM 26 OH TYR A 2 2.951 -8.918 -5.031 1.00 40.45 O ATOM 0 H TYR A 2 0.600 -2.112 -0.572 1.00 71.21 H new ATOM 0 HA TYR A 2 0.972 -3.565 -3.067 1.00 13.32 H new ATOM 0 HB2 TYR A 2 2.866 -4.095 -1.277 1.00 30.13 H new ATOM 0 HB3 TYR A 2 1.598 -5.032 -0.511 1.00 30.13 H new ATOM 0 HD1 TYR A 2 2.790 -4.517 -4.046 1.00 73.31 H new ATOM 0 HD2 TYR A 2 1.686 -7.300 -1.013 1.00 41.43 H new ATOM 0 HE1 TYR A 2 3.228 -6.373 -5.592 1.00 73.34 H new ATOM 0 HE2 TYR A 2 2.128 -9.158 -2.555 1.00 61.04 H new ATOM 0 HH TYR A 2 2.772 -9.769 -4.579 1.00 40.45 H new ATOM 36 N PRO A 3 -1.505 -3.684 -2.418 1.00 33.32 N ATOM 37 CA PRO A 3 -1.278 -2.775 -3.545 1.00 0.45 C ATOM 38 C PRO A 3 -0.878 -1.376 -3.089 1.00 2.35 C ATOM 39 O PRO A 3 -0.160 -0.664 -3.792 1.00 33.14 O ATOM 40 CB PRO A 3 -2.635 -2.739 -4.251 1.00 54.10 C ATOM 41 CG PRO A 3 -3.624 -3.075 -3.189 1.00 33.42 C ATOM 42 CD PRO A 3 -2.927 -4.034 -2.263 1.00 14.52 C ATOM 0 HA PRO A 3 -0.460 -3.112 -4.182 1.00 0.45 H new ATOM 0 HB2 PRO A 3 -2.832 -1.756 -4.679 1.00 54.10 H new ATOM 0 HB3 PRO A 3 -2.674 -3.457 -5.070 1.00 54.10 H new ATOM 0 HG2 PRO A 3 -3.943 -2.180 -2.656 1.00 33.42 H new ATOM 0 HG3 PRO A 3 -4.519 -3.527 -3.618 1.00 33.42 H new ATOM 0 HD2 PRO A 3 -3.261 -3.912 -1.233 1.00 14.52 H new ATOM 0 HD3 PRO A 3 -3.118 -5.071 -2.540 1.00 14.52 H new ATOM 50 N VAL A 4 -1.346 -0.987 -1.907 1.00 10.13 N ATOM 51 CA VAL A 4 -1.035 0.327 -1.356 1.00 74.10 C ATOM 52 C VAL A 4 -0.137 0.210 -0.130 1.00 15.45 C ATOM 53 O VAL A 4 -0.617 0.189 1.004 1.00 60.41 O ATOM 54 CB VAL A 4 -2.316 1.091 -0.970 1.00 71.13 C ATOM 55 CG1 VAL A 4 -1.977 2.494 -0.489 1.00 61.55 C ATOM 56 CG2 VAL A 4 -3.281 1.140 -2.145 1.00 60.13 C ATOM 0 H VAL A 4 -1.942 -1.563 -1.313 1.00 10.13 H new ATOM 0 HA VAL A 4 -0.511 0.881 -2.135 1.00 74.10 H new ATOM 0 HB VAL A 4 -2.802 0.560 -0.152 1.00 71.13 H new ATOM 0 HG11 VAL A 4 -2.894 3.018 -0.221 1.00 61.55 H new ATOM 0 HG12 VAL A 4 -1.326 2.432 0.383 1.00 61.55 H new ATOM 0 HG13 VAL A 4 -1.467 3.038 -1.284 1.00 61.55 H new ATOM 0 HG21 VAL A 4 -4.180 1.683 -1.855 1.00 60.13 H new ATOM 0 HG22 VAL A 4 -2.806 1.647 -2.985 1.00 60.13 H new ATOM 0 HG23 VAL A 4 -3.549 0.125 -2.438 1.00 60.13 H new