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 0.022 -0.087 1.00 61.24 N ATOM 2 CA PRO A 1 2.132 -0.058 -1.341 1.00 62.13 C ATOM 3 C PRO A 1 1.990 -1.417 -2.018 1.00 24.43 C ATOM 4 O PRO A 1 2.608 -1.675 -3.051 1.00 41.33 O ATOM 5 CB PRO A 1 3.580 0.171 -0.899 1.00 74.40 C ATOM 6 CG PRO A 1 3.613 -0.261 0.526 1.00 31.14 C ATOM 7 CD PRO A 1 2.259 0.070 1.091 1.00 70.50 C ATOM 0 HA PRO A 1 1.777 0.664 -2.077 1.00 62.13 H new ATOM 0 HB2 PRO A 1 4.276 -0.410 -1.505 1.00 74.40 H new ATOM 0 HB3 PRO A 1 3.865 1.218 -1.002 1.00 74.40 H new ATOM 0 HG2 PRO A 1 3.819 -1.328 0.605 1.00 31.14 H new ATOM 0 HG3 PRO A 1 4.401 0.257 1.073 1.00 31.14 H new ATOM 0 HD2 PRO A 1 1.954 -0.649 1.851 1.00 70.50 H new ATOM 0 HD3 PRO A 1 2.249 1.054 1.561 1.00 70.50 H new ATOM 15 N TYR A 2 1.173 -2.284 -1.429 1.00 5.52 N ATOM 16 CA TYR A 2 0.952 -3.618 -1.974 1.00 3.30 C ATOM 17 C TYR A 2 -0.434 -4.135 -1.602 1.00 22.30 C ATOM 18 O TYR A 2 -0.606 -4.894 -0.648 1.00 10.13 O ATOM 19 CB TYR A 2 2.023 -4.584 -1.465 1.00 3.45 C ATOM 20 CG TYR A 2 2.261 -5.762 -2.381 1.00 63.14 C ATOM 21 CD1 TYR A 2 3.296 -5.748 -3.309 1.00 12.30 C ATOM 22 CD2 TYR A 2 1.451 -6.889 -2.321 1.00 25.40 C ATOM 23 CE1 TYR A 2 3.517 -6.822 -4.149 1.00 52.23 C ATOM 24 CE2 TYR A 2 1.666 -7.969 -3.156 1.00 51.42 C ATOM 25 CZ TYR A 2 2.700 -7.930 -4.069 1.00 15.03 C ATOM 26 OH TYR A 2 2.916 -9.002 -4.903 1.00 75.45 O ATOM 0 H TYR A 2 0.653 -2.086 -0.574 1.00 5.52 H new ATOM 0 HA TYR A 2 1.017 -3.555 -3.060 1.00 3.30 H new ATOM 0 HB2 TYR A 2 2.959 -4.040 -1.336 1.00 3.45 H new ATOM 0 HB3 TYR A 2 1.730 -4.952 -0.482 1.00 3.45 H new ATOM 0 HD1 TYR A 2 3.938 -4.882 -3.374 1.00 12.30 H new ATOM 0 HD2 TYR A 2 0.639 -6.922 -1.609 1.00 25.40 H new ATOM 0 HE1 TYR A 2 4.325 -6.794 -4.865 1.00 52.23 H new ATOM 0 HE2 TYR A 2 1.028 -8.839 -3.094 1.00 51.42 H new ATOM 0 HH TYR A 2 2.254 -9.700 -4.717 1.00 75.45 H new ATOM 36 N PRO A 3 -1.447 -3.716 -2.374 1.00 75.30 N ATOM 37 CA PRO A 3 -1.255 -2.813 -3.512 1.00 44.12 C ATOM 38 C PRO A 3 -0.876 -1.402 -3.075 1.00 25.22 C ATOM 39 O PRO A 3 -0.182 -0.683 -3.795 1.00 34.32 O ATOM 40 CB PRO A 3 -2.623 -2.810 -4.199 1.00 23.42 C ATOM 41 CG PRO A 3 -3.589 -3.156 -3.119 1.00 71.21 C ATOM 42 CD PRO A 3 -2.860 -4.092 -2.195 1.00 10.11 C ATOM 0 HA PRO A 3 -0.440 -3.140 -4.157 1.00 44.12 H new ATOM 0 HB2 PRO A 3 -2.846 -1.835 -4.633 1.00 23.42 H new ATOM 0 HB3 PRO A 3 -2.660 -3.536 -5.011 1.00 23.42 H new ATOM 0 HG2 PRO A 3 -3.918 -2.262 -2.589 1.00 71.21 H new ATOM 0 HG3 PRO A 3 -4.481 -3.629 -3.530 1.00 71.21 H new ATOM 0 HD2 PRO A 3 -3.181 -3.967 -1.161 1.00 10.11 H new ATOM 0 HD3 PRO A 3 -3.035 -5.135 -2.459 1.00 10.11 H new ATOM 50 N VAL A 4 -1.334 -1.012 -1.890 1.00 11.51 N ATOM 51 CA VAL A 4 -1.042 0.313 -1.356 1.00 4.22 C ATOM 52 C VAL A 4 -0.123 0.226 -0.142 1.00 60.22 C ATOM 53 O VAL A 4 -0.585 0.205 0.999 1.00 42.54 O ATOM 54 CB VAL A 4 -2.331 1.055 -0.957 1.00 52.14 C ATOM 55 CG1 VAL A 4 -2.017 2.480 -0.529 1.00 2.41 C ATOM 56 CG2 VAL A 4 -3.329 1.043 -2.106 1.00 21.44 C ATOM 0 H VAL A 4 -1.909 -1.595 -1.281 1.00 11.51 H new ATOM 0 HA VAL A 4 -0.542 0.870 -2.149 1.00 4.22 H new ATOM 0 HB VAL A 4 -2.780 0.537 -0.109 1.00 52.14 H new ATOM 0 HG11 VAL A 4 -2.940 2.988 -0.251 1.00 2.41 H new ATOM 0 HG12 VAL A 4 -1.341 2.463 0.326 1.00 2.41 H new ATOM 0 HG13 VAL A 4 -1.545 3.012 -1.355 1.00 2.41 H new ATOM 0 HG21 VAL A 4 -4.234 1.572 -1.807 1.00 21.44 H new ATOM 0 HG22 VAL A 4 -2.891 1.536 -2.974 1.00 21.44 H new ATOM 0 HG23 VAL A 4 -3.578 0.013 -2.361 1.00 21.44 H new