USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 62 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+ 168:sc= 0.00118 (180deg=0) USER MOD Single : A 1 CYS SG : rot 14:sc= 0.188 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.320 2.236 -1.235 1.00 0.00 N ATOM 2 CA CYS A 1 -2.067 1.545 -0.863 1.00 0.00 C ATOM 3 C CYS A 1 -2.021 0.136 -1.508 1.00 0.00 C ATOM 4 O CYS A 1 -2.914 -0.693 -1.296 1.00 0.00 O ATOM 5 CB CYS A 1 -1.939 1.482 0.673 1.00 0.00 C ATOM 6 SG CYS A 1 -0.361 0.700 1.156 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.437 3.084 -0.644 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.279 2.515 -2.236 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.126 1.596 -1.087 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.213 2.105 -1.244 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.995 2.488 1.089 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.773 0.918 1.090 1.00 0.00 H new ATOM 0 HG CYS A 1 0.426 0.637 0.123 1.00 0.00 H new ATOM 14 N GLY A 2 -0.956 -0.132 -2.285 1.00 0.00 N ATOM 15 CA GLY A 2 -0.754 -1.432 -2.961 1.00 0.00 C ATOM 16 C GLY A 2 0.108 -2.429 -2.159 1.00 0.00 C ATOM 17 O GLY A 2 1.320 -2.524 -2.364 1.00 0.00 O ATOM 0 H GLY A 2 -0.212 0.542 -2.463 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.727 -1.883 -3.156 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.284 -1.257 -3.929 1.00 0.00 H new ATOM 21 N GLY A 3 -0.545 -3.154 -1.238 1.00 0.00 N ATOM 22 CA GLY A 3 0.094 -4.192 -0.395 1.00 0.00 C ATOM 23 C GLY A 3 0.926 -3.752 0.805 1.00 0.00 C ATOM 24 O GLY A 3 0.413 -3.419 1.875 1.00 0.00 O ATOM 0 H GLY A 3 -1.541 -3.040 -1.051 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -0.693 -4.850 -0.028 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.736 -4.792 -1.040 1.00 0.00 H new ATOM 28 N ILE A 4 2.225 -3.748 0.544 1.00 0.00 N ATOM 29 CA ILE A 4 3.270 -3.282 1.493 1.00 0.00 C ATOM 30 C ILE A 4 4.016 -2.051 0.856 1.00 0.00 C ATOM 31 O ILE A 4 5.158 -1.764 1.227 1.00 0.00 O ATOM 32 CB ILE A 4 4.213 -4.447 1.965 1.00 0.00 C ATOM 33 CG1 ILE A 4 5.040 -5.150 0.843 1.00 0.00 C ATOM 34 CG2 ILE A 4 3.461 -5.466 2.860 1.00 0.00 C ATOM 35 CD1 ILE A 4 6.227 -5.998 1.331 1.00 0.00 C ATOM 0 H ILE A 4 2.607 -4.071 -0.345 1.00 0.00 H new ATOM 0 HA ILE A 4 2.807 -2.942 2.419 1.00 0.00 H new ATOM 0 HB ILE A 4 4.971 -3.947 2.568 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.370 -5.790 0.268 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.416 -4.388 0.161 1.00 0.00 H new ATOM 0 HG21 ILE A 4 4.146 -6.256 3.166 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.074 -4.958 3.744 1.00 0.00 H new ATOM 0 HG23 ILE A 4 2.633 -5.901 2.300 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.734 -6.442 0.474 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.926 -5.365 1.878 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.864 -6.789 1.987 1.00 0.00 H new ATOM 47 N ARG A 5 3.352 -1.295 -0.057 1.00 0.00 N ATOM 48 CA ARG A 5 3.962 -0.114 -0.727 1.00 0.00 C ATOM 49 C ARG A 5 2.877 0.892 -1.197 1.00 0.00 C ATOM 50 O ARG A 5 1.764 0.521 -1.572 1.00 0.00 O ATOM 51 CB ARG A 5 4.927 -0.513 -1.885 1.00 0.00 C ATOM 52 CG ARG A 5 4.326 -1.290 -3.088 1.00 0.00 C ATOM 53 CD ARG A 5 5.266 -1.409 -4.307 1.00 0.00 C ATOM 54 NE ARG A 5 5.443 -0.117 -5.026 1.00 0.00 N ATOM 55 CZ ARG A 5 4.691 0.304 -6.063 1.00 0.00 C ATOM 56 NH1 ARG A 5 3.738 -0.424 -6.637 1.00 0.00 N ATOM 57 NH2 ARG A 5 4.915 1.514 -6.539 1.00 0.00 N ATOM 0 H ARG A 5 2.392 -1.482 -0.347 1.00 0.00 H new ATOM 0 HA ARG A 5 4.576 0.389 0.020 1.00 0.00 H new ATOM 0 HB2 ARG A 5 5.385 0.398 -2.269 1.00 0.00 H new ATOM 0 HB3 ARG A 5 5.728 -1.118 -1.461 1.00 0.00 H new ATOM 0 HG2 ARG A 5 4.052 -2.292 -2.757 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.407 -0.795 -3.401 1.00 0.00 H new ATOM 0 HD2 ARG A 5 6.239 -1.772 -3.976 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.867 -2.152 -4.997 1.00 0.00 H new ATOM 0 HE ARG A 5 6.192 0.498 -4.709 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.539 -1.364 -6.295 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.206 -0.042 -7.419 1.00 0.00 H new ATOM 0 HH21 ARG A 5 5.639 2.100 -6.123 1.00 0.00 H new ATOM 0 HH22 ARG A 5 4.364 1.864 -7.323 1.00 0.00 H new ATOM 71 N GLY A 6 3.242 2.184 -1.199 1.00 0.00 N ATOM 72 CA GLY A 6 2.342 3.285 -1.626 1.00 0.00 C ATOM 73 C GLY A 6 2.056 3.292 -3.144 1.00 0.00 C ATOM 74 O GLY A 6 2.950 3.569 -3.948 1.00 0.00 O ATOM 0 H GLY A 6 4.166 2.502 -0.907 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.398 3.202 -1.087 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.788 4.239 -1.344 1.00 0.00 H new ATOM 78 N GLU A 7 0.800 2.985 -3.507 1.00 0.00 N ATOM 79 CA GLU A 7 0.350 2.923 -4.922 1.00 0.00 C ATOM 80 C GLU A 7 -1.193 3.125 -4.977 1.00 0.00 C ATOM 81 O GLU A 7 -1.956 2.514 -4.221 1.00 0.00 O ATOM 82 CB GLU A 7 0.776 1.567 -5.562 1.00 0.00 C ATOM 83 CG GLU A 7 0.438 1.339 -7.056 1.00 0.00 C ATOM 84 CD GLU A 7 1.103 2.318 -8.026 1.00 0.00 C ATOM 85 OE1 GLU A 7 2.277 2.099 -8.398 1.00 0.00 O ATOM 86 OE2 GLU A 7 0.452 3.310 -8.423 1.00 0.00 O ATOM 0 H GLU A 7 0.063 2.772 -2.835 1.00 0.00 H new ATOM 0 HA GLU A 7 0.822 3.718 -5.498 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.855 1.464 -5.443 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.313 0.765 -4.987 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.731 0.325 -7.329 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -0.643 1.403 -7.182 1.00 0.00 H new ATOM 93 N ARG A 8 -1.633 3.982 -5.915 1.00 0.00 N ATOM 94 CA ARG A 8 -3.072 4.291 -6.134 1.00 0.00 C ATOM 95 C ARG A 8 -3.172 4.782 -7.609 1.00 0.00 C ATOM 96 O ARG A 8 -3.002 5.974 -7.889 1.00 0.00 O ATOM 97 CB ARG A 8 -3.613 5.306 -5.075 1.00 0.00 C ATOM 98 CG ARG A 8 -5.149 5.479 -4.988 1.00 0.00 C ATOM 99 CD ARG A 8 -5.782 6.336 -6.102 1.00 0.00 C ATOM 100 NE ARG A 8 -7.226 6.562 -5.851 1.00 0.00 N ATOM 101 CZ ARG A 8 -8.031 7.295 -6.644 1.00 0.00 C ATOM 102 NH1 ARG A 8 -7.625 7.909 -7.754 1.00 0.00 N ATOM 103 NH2 ARG A 8 -9.299 7.415 -6.300 1.00 0.00 N ATOM 0 H ARG A 8 -1.008 4.484 -6.546 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.713 3.420 -5.993 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.251 4.998 -4.094 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.174 6.281 -5.285 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.610 4.492 -5.006 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.393 5.927 -4.025 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.267 7.295 -6.164 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -5.651 5.841 -7.064 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.637 6.133 -5.022 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.651 7.839 -8.048 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -8.288 8.449 -8.310 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.643 6.959 -5.455 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.935 7.963 -6.879 1.00 0.00 H new ATOM 117 N GLY A 9 -3.441 3.856 -8.550 1.00 0.00 N ATOM 118 CA GLY A 9 -3.553 4.200 -9.983 1.00 0.00 C ATOM 119 C GLY A 9 -3.581 2.934 -10.839 1.00 0.00 C ATOM 120 O GLY A 9 -4.686 2.436 -11.150 1.00 0.00 O ATOM 121 OXT GLY A 9 -2.497 2.428 -11.208 1.00 0.00 O ATOM 0 H GLY A 9 -3.585 2.867 -8.346 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.459 4.781 -10.153 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.712 4.827 -10.279 1.00 0.00 H new TER 125 GLY A 9