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 1.381 0.029 -0.103 1.00 1.21 N ATOM 2 CA PRO A 1 2.123 -0.050 -1.365 1.00 2.43 C ATOM 3 C PRO A 1 1.982 -1.411 -2.036 1.00 75.24 C ATOM 4 O PRO A 1 2.590 -1.668 -3.076 1.00 12.33 O ATOM 5 CB PRO A 1 3.574 0.188 -0.938 1.00 60.13 C ATOM 6 CG PRO A 1 3.625 -0.240 0.488 1.00 72.33 C ATOM 7 CD PRO A 1 2.275 0.084 1.066 1.00 42.42 C ATOM 0 HA PRO A 1 1.757 0.668 -2.099 1.00 2.43 H new ATOM 0 HB2 PRO A 1 4.266 -0.390 -1.550 1.00 60.13 H new ATOM 0 HB3 PRO A 1 3.852 1.236 -1.047 1.00 60.13 H new ATOM 0 HG2 PRO A 1 3.838 -1.306 0.568 1.00 72.33 H new ATOM 0 HG3 PRO A 1 4.415 0.284 1.025 1.00 72.33 H new ATOM 0 HD2 PRO A 1 1.982 -0.636 1.830 1.00 42.42 H new ATOM 0 HD3 PRO A 1 2.264 1.068 1.534 1.00 42.42 H new ATOM 15 N TYR A 2 1.175 -2.280 -1.437 1.00 63.21 N ATOM 16 CA TYR A 2 0.955 -3.617 -1.977 1.00 4.32 C ATOM 17 C TYR A 2 -0.424 -4.141 -1.590 1.00 11.54 C ATOM 18 O TYR A 2 -0.583 -4.898 -0.632 1.00 2.53 O ATOM 19 CB TYR A 2 2.037 -4.576 -1.476 1.00 15.00 C ATOM 20 CG TYR A 2 2.287 -5.744 -2.403 1.00 53.33 C ATOM 21 CD1 TYR A 2 3.534 -5.942 -2.982 1.00 22.32 C ATOM 22 CD2 TYR A 2 1.275 -6.649 -2.700 1.00 64.31 C ATOM 23 CE1 TYR A 2 3.767 -7.007 -3.830 1.00 72.31 C ATOM 24 CE2 TYR A 2 1.499 -7.718 -3.546 1.00 64.22 C ATOM 25 CZ TYR A 2 2.746 -7.893 -4.109 1.00 45.41 C ATOM 26 OH TYR A 2 2.975 -8.956 -4.953 1.00 14.35 O ATOM 0 H TYR A 2 0.662 -2.083 -0.578 1.00 63.21 H new ATOM 0 HA TYR A 2 1.008 -3.556 -3.064 1.00 4.32 H new ATOM 0 HB2 TYR A 2 2.967 -4.023 -1.342 1.00 15.00 H new ATOM 0 HB3 TYR A 2 1.748 -4.956 -0.496 1.00 15.00 H new ATOM 0 HD1 TYR A 2 4.335 -5.251 -2.765 1.00 22.32 H new ATOM 0 HD2 TYR A 2 0.297 -6.514 -2.262 1.00 64.31 H new ATOM 0 HE1 TYR A 2 4.742 -7.146 -4.272 1.00 72.31 H new ATOM 0 HE2 TYR A 2 0.702 -8.413 -3.765 1.00 64.22 H new ATOM 0 HH TYR A 2 2.155 -9.484 -5.044 1.00 14.35 H new ATOM 36 N PRO A 3 -1.448 -3.729 -2.352 1.00 43.24 N ATOM 37 CA PRO A 3 -1.271 -2.827 -3.495 1.00 21.32 C ATOM 38 C PRO A 3 -0.895 -1.414 -3.065 1.00 3.52 C ATOM 39 O PRO A 3 -0.213 -0.693 -3.794 1.00 1.22 O ATOM 40 CB PRO A 3 -2.646 -2.834 -4.168 1.00 2.44 C ATOM 41 CG PRO A 3 -3.600 -3.182 -3.077 1.00 45.43 C ATOM 42 CD PRO A 3 -2.856 -4.111 -2.158 1.00 74.12 C ATOM 0 HA PRO A 3 -0.460 -3.150 -4.148 1.00 21.32 H new ATOM 0 HB2 PRO A 3 -2.879 -1.862 -4.603 1.00 2.44 H new ATOM 0 HB3 PRO A 3 -2.687 -3.563 -4.977 1.00 2.44 H new ATOM 0 HG2 PRO A 3 -3.929 -2.289 -2.546 1.00 45.43 H new ATOM 0 HG3 PRO A 3 -4.493 -3.662 -3.478 1.00 45.43 H new ATOM 0 HD2 PRO A 3 -3.167 -3.985 -1.121 1.00 74.12 H new ATOM 0 HD3 PRO A 3 -3.028 -5.156 -2.417 1.00 74.12 H new ATOM 50 N VAL A 4 -1.343 -1.022 -1.876 1.00 71.31 N ATOM 51 CA VAL A 4 -1.052 0.305 -1.348 1.00 40.23 C ATOM 52 C VAL A 4 -0.120 0.226 -0.144 1.00 74.31 C ATOM 53 O VAL A 4 -0.570 0.206 1.001 1.00 13.25 O ATOM 54 CB VAL A 4 -2.341 1.041 -0.938 1.00 53.44 C ATOM 55 CG1 VAL A 4 -2.027 2.462 -0.496 1.00 54.50 C ATOM 56 CG2 VAL A 4 -3.342 1.040 -2.084 1.00 34.42 C ATOM 0 H VAL A 4 -1.909 -1.606 -1.260 1.00 71.31 H new ATOM 0 HA VAL A 4 -0.562 0.862 -2.146 1.00 40.23 H new ATOM 0 HB VAL A 4 -2.787 0.514 -0.095 1.00 53.44 H new ATOM 0 HG11 VAL A 4 -2.950 2.966 -0.210 1.00 54.50 H new ATOM 0 HG12 VAL A 4 -1.348 2.436 0.357 1.00 54.50 H new ATOM 0 HG13 VAL A 4 -1.557 3.003 -1.317 1.00 54.50 H new ATOM 0 HG21 VAL A 4 -4.247 1.564 -1.777 1.00 34.42 H new ATOM 0 HG22 VAL A 4 -2.907 1.543 -2.948 1.00 34.42 H new ATOM 0 HG23 VAL A 4 -3.590 0.012 -2.349 1.00 34.42 H new