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+ 145:sc= 0.915 (180deg=-1.31!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.514 2.281 -1.492 1.00 0.00 N ATOM 2 CA CYS A 1 2.315 3.240 -0.705 1.00 0.00 C ATOM 3 C CYS A 1 1.621 4.648 -0.541 1.00 0.00 C ATOM 4 O CYS A 1 0.585 4.878 -1.175 1.00 0.00 O ATOM 5 CB CYS A 1 3.694 3.335 -1.405 1.00 0.00 C ATOM 6 SG CYS A 1 3.602 4.363 -2.886 1.00 0.00 S ATOM 0 H1 CYS A 1 2.148 1.678 -2.054 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.953 1.687 -0.849 1.00 0.00 H new ATOM 0 H3 CYS A 1 0.876 2.801 -2.128 1.00 0.00 H new ATOM 0 HA CYS A 1 2.422 2.886 0.320 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.428 3.751 -0.715 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.039 2.336 -1.673 1.00 0.00 H new ATOM 13 N PRO A 2 2.157 5.640 0.226 1.00 0.00 N ATOM 14 CA PRO A 2 1.714 7.069 0.108 1.00 0.00 C ATOM 15 C PRO A 2 1.931 7.824 -1.256 1.00 0.00 C ATOM 16 O PRO A 2 1.192 8.755 -1.570 1.00 0.00 O ATOM 17 CB PRO A 2 2.499 7.726 1.265 1.00 0.00 C ATOM 18 CG PRO A 2 2.924 6.575 2.180 1.00 0.00 C ATOM 19 CD PRO A 2 3.225 5.433 1.223 1.00 0.00 C ATOM 0 HA PRO A 2 0.626 7.124 0.153 1.00 0.00 H new ATOM 0 HB2 PRO A 2 3.366 8.270 0.891 1.00 0.00 H new ATOM 0 HB3 PRO A 2 1.879 8.444 1.801 1.00 0.00 H new ATOM 0 HG2 PRO A 2 3.799 6.840 2.773 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.133 6.310 2.881 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.221 5.507 0.787 1.00 0.00 H new ATOM 0 HD3 PRO A 2 3.160 4.458 1.706 1.00 0.00 H new ATOM 27 N PHE A 3 2.985 7.464 -2.008 1.00 0.00 N ATOM 28 CA PHE A 3 3.552 8.310 -3.096 1.00 0.00 C ATOM 29 C PHE A 3 2.888 8.074 -4.503 1.00 0.00 C ATOM 30 O PHE A 3 2.074 8.883 -4.948 1.00 0.00 O ATOM 31 CB PHE A 3 5.108 8.100 -3.064 1.00 0.00 C ATOM 32 CG PHE A 3 5.808 8.291 -1.702 1.00 0.00 C ATOM 33 CD1 PHE A 3 5.932 9.551 -1.111 1.00 0.00 C ATOM 34 CD2 PHE A 3 6.137 7.150 -0.965 1.00 0.00 C ATOM 35 CE1 PHE A 3 6.348 9.662 0.213 1.00 0.00 C ATOM 36 CE2 PHE A 3 6.563 7.262 0.355 1.00 0.00 C ATOM 37 CZ PHE A 3 6.653 8.518 0.947 1.00 0.00 C ATOM 0 H PHE A 3 3.476 6.578 -1.886 1.00 0.00 H new ATOM 0 HA PHE A 3 3.320 9.360 -2.919 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.322 7.091 -3.417 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.559 8.790 -3.777 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.705 10.439 -1.682 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.060 6.175 -1.423 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.434 10.636 0.671 1.00 0.00 H new ATOM 0 HE2 PHE A 3 6.823 6.378 0.918 1.00 0.00 H new ATOM 0 HZ PHE A 3 6.960 8.606 1.979 1.00 0.00 H new ATOM 47 N VAL A 4 3.256 6.990 -5.208 1.00 0.00 N ATOM 48 CA VAL A 4 2.679 6.596 -6.542 1.00 0.00 C ATOM 49 C VAL A 4 2.820 5.033 -6.767 1.00 0.00 C ATOM 50 O VAL A 4 3.333 4.561 -7.785 1.00 0.00 O ATOM 51 CB VAL A 4 3.286 7.507 -7.680 1.00 0.00 C ATOM 52 CG1 VAL A 4 4.820 7.376 -7.867 1.00 0.00 C ATOM 53 CG2 VAL A 4 2.582 7.333 -9.049 1.00 0.00 C ATOM 0 H VAL A 4 3.971 6.342 -4.878 1.00 0.00 H new ATOM 0 HA VAL A 4 1.605 6.781 -6.571 1.00 0.00 H new ATOM 0 HB VAL A 4 3.090 8.514 -7.311 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.147 8.038 -8.669 1.00 0.00 H new ATOM 0 HG12 VAL A 4 5.324 7.652 -6.941 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.069 6.346 -8.123 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.049 7.988 -9.784 1.00 0.00 H new ATOM 0 HG22 VAL A 4 2.673 6.297 -9.376 1.00 0.00 H new ATOM 0 HG23 VAL A 4 1.528 7.591 -8.951 1.00 0.00 H new ATOM 63 N CYS A 5 2.424 4.217 -5.773 1.00 0.00 N ATOM 64 CA CYS A 5 2.825 2.793 -5.644 1.00 0.00 C ATOM 65 C CYS A 5 2.044 2.123 -4.463 1.00 0.00 C ATOM 66 O CYS A 5 2.613 1.281 -3.726 1.00 0.00 O ATOM 67 CB CYS A 5 4.367 2.698 -5.466 1.00 0.00 C ATOM 68 SG CYS A 5 5.011 3.843 -4.217 1.00 0.00 S ATOM 69 OXT CYS A 5 0.876 2.481 -4.181 1.00 0.00 O ATOM 0 H CYS A 5 1.807 4.528 -5.023 1.00 0.00 H new ATOM 0 HA CYS A 5 2.566 2.247 -6.551 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.632 1.678 -5.187 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.850 2.903 -6.421 1.00 0.00 H new