USER MOD reduce.3.24.130724 H: found=0, std=0, add=35, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 35 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 Single : A 1 CYS N :NH3+ 157:sc= 1.12 (180deg=-0.312!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.683 2.249 -1.395 1.00 0.00 N ATOM 2 CA CYS A 1 2.527 3.349 -0.886 1.00 0.00 C ATOM 3 C CYS A 1 1.652 4.624 -0.565 1.00 0.00 C ATOM 4 O CYS A 1 0.521 4.714 -1.052 1.00 0.00 O ATOM 5 CB CYS A 1 3.579 3.661 -1.985 1.00 0.00 C ATOM 6 SG CYS A 1 4.454 2.187 -2.589 1.00 0.00 S ATOM 0 H1 CYS A 1 2.267 1.592 -1.951 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.256 1.740 -0.595 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.931 2.639 -1.998 1.00 0.00 H new ATOM 0 HA CYS A 1 3.018 3.061 0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.083 4.149 -2.824 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.307 4.370 -1.590 1.00 0.00 H new ATOM 13 N PRO A 2 2.118 5.670 0.171 1.00 0.00 N ATOM 14 CA PRO A 2 1.548 7.042 0.005 1.00 0.00 C ATOM 15 C PRO A 2 1.896 7.818 -1.328 1.00 0.00 C ATOM 16 O PRO A 2 1.093 8.632 -1.781 1.00 0.00 O ATOM 17 CB PRO A 2 2.097 7.710 1.273 1.00 0.00 C ATOM 18 CG PRO A 2 3.458 7.058 1.513 1.00 0.00 C ATOM 19 CD PRO A 2 3.334 5.621 1.003 1.00 0.00 C ATOM 0 HA PRO A 2 0.463 7.033 -0.102 1.00 0.00 H new ATOM 0 HB2 PRO A 2 2.195 8.787 1.140 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.430 7.553 2.121 1.00 0.00 H new ATOM 0 HG2 PRO A 2 4.246 7.593 0.983 1.00 0.00 H new ATOM 0 HG3 PRO A 2 3.717 7.075 2.572 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.208 5.321 0.424 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.234 4.909 1.822 1.00 0.00 H new ATOM 27 N PHE A 3 3.091 7.610 -1.916 1.00 0.00 N ATOM 28 CA PHE A 3 3.636 8.480 -3.004 1.00 0.00 C ATOM 29 C PHE A 3 3.132 8.184 -4.464 1.00 0.00 C ATOM 30 O PHE A 3 2.808 9.121 -5.195 1.00 0.00 O ATOM 31 CB PHE A 3 5.199 8.436 -2.936 1.00 0.00 C ATOM 32 CG PHE A 3 5.876 8.597 -1.557 1.00 0.00 C ATOM 33 CD1 PHE A 3 5.922 9.821 -0.881 1.00 0.00 C ATOM 34 CD2 PHE A 3 6.324 7.440 -0.911 1.00 0.00 C ATOM 35 CE1 PHE A 3 6.384 9.877 0.435 1.00 0.00 C ATOM 36 CE2 PHE A 3 6.811 7.501 0.390 1.00 0.00 C ATOM 37 CZ PHE A 3 6.819 8.714 1.070 1.00 0.00 C ATOM 0 H PHE A 3 3.711 6.841 -1.660 1.00 0.00 H new ATOM 0 HA PHE A 3 3.244 9.478 -2.807 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.524 7.484 -3.357 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.583 9.220 -3.588 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.600 10.724 -1.378 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.291 6.492 -1.427 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.405 10.820 0.961 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.182 6.608 0.871 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.163 8.756 2.093 1.00 0.00 H new ATOM 47 N VAL A 4 3.152 6.913 -4.915 1.00 0.00 N ATOM 48 CA VAL A 4 2.732 6.507 -6.307 1.00 0.00 C ATOM 49 C VAL A 4 2.243 5.007 -6.381 1.00 0.00 C ATOM 50 O VAL A 4 1.226 4.724 -7.017 1.00 0.00 O ATOM 51 CB VAL A 4 3.828 6.895 -7.380 1.00 0.00 C ATOM 52 CG1 VAL A 4 5.034 5.934 -7.509 1.00 0.00 C ATOM 53 CG2 VAL A 4 3.247 7.114 -8.799 1.00 0.00 C ATOM 0 H VAL A 4 3.456 6.128 -4.340 1.00 0.00 H new ATOM 0 HA VAL A 4 1.849 7.089 -6.570 1.00 0.00 H new ATOM 0 HB VAL A 4 4.201 7.831 -6.965 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.715 6.306 -8.275 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.557 5.877 -6.555 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.680 4.942 -7.789 1.00 0.00 H new ATOM 0 HG21 VAL A 4 4.052 7.377 -9.485 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.765 6.198 -9.140 1.00 0.00 H new ATOM 0 HG23 VAL A 4 2.515 7.921 -8.772 1.00 0.00 H new ATOM 63 N CYS A 5 2.984 4.068 -5.759 1.00 0.00 N ATOM 64 CA CYS A 5 2.641 2.629 -5.687 1.00 0.00 C ATOM 65 C CYS A 5 1.822 2.208 -4.421 1.00 0.00 C ATOM 66 O CYS A 5 2.088 1.131 -3.826 1.00 0.00 O ATOM 67 CB CYS A 5 4.027 1.940 -5.767 1.00 0.00 C ATOM 68 SG CYS A 5 5.167 2.486 -4.455 1.00 0.00 S ATOM 69 OXT CYS A 5 0.948 2.967 -3.941 1.00 0.00 O ATOM 0 H CYS A 5 3.857 4.292 -5.282 1.00 0.00 H new ATOM 0 HA CYS A 5 1.960 2.338 -6.487 1.00 0.00 H new ATOM 0 HB2 CYS A 5 3.895 0.860 -5.700 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.474 2.147 -6.739 1.00 0.00 H new TER 74 CYS A 5