USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 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 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 CYS SG : rot 180:sc= -0.0626 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 4.474 2.862 3.405 1.00 0.75 N ATOM 58 CA LEU A 5 5.817 3.167 2.902 1.00 0.89 C ATOM 59 C LEU A 5 6.894 2.168 3.369 1.00 0.83 C ATOM 60 O LEU A 5 7.793 1.846 2.594 1.00 1.18 O ATOM 61 CB LEU A 5 6.239 4.587 3.313 1.00 1.24 C ATOM 62 CG LEU A 5 5.398 5.737 2.746 1.00 1.68 C ATOM 63 CD1 LEU A 5 4.070 5.855 3.477 1.00 2.45 C ATOM 64 CD2 LEU A 5 6.165 7.047 2.834 1.00 1.76 C ATOM 0 HA LEU A 5 5.749 3.087 1.817 1.00 0.89 H new ATOM 0 HB2 LEU A 5 6.215 4.650 4.401 1.00 1.24 H new ATOM 0 HB3 LEU A 5 7.275 4.738 3.008 1.00 1.24 H new ATOM 0 HG LEU A 5 5.191 5.519 1.698 1.00 1.68 H new ATOM 0 HD11 LEU A 5 3.494 6.678 3.055 1.00 2.45 H new ATOM 0 HD12 LEU A 5 3.510 4.926 3.367 1.00 2.45 H new ATOM 0 HD13 LEU A 5 4.253 6.045 4.535 1.00 2.45 H new ATOM 0 HD21 LEU A 5 5.555 7.854 2.428 1.00 1.76 H new ATOM 0 HD22 LEU A 5 6.402 7.261 3.876 1.00 1.76 H new ATOM 0 HD23 LEU A 5 7.089 6.967 2.261 1.00 1.76 H new ATOM 76 N PRO A 6 6.911 1.758 4.661 1.00 0.96 N ATOM 77 CA PRO A 6 7.988 0.910 5.201 1.00 1.54 C ATOM 78 C PRO A 6 8.096 -0.442 4.506 1.00 2.01 C ATOM 79 O PRO A 6 7.094 -1.018 4.070 1.00 1.95 O ATOM 80 CB PRO A 6 7.599 0.720 6.670 1.00 2.00 C ATOM 81 CG PRO A 6 6.742 1.893 6.982 1.00 1.83 C ATOM 82 CD PRO A 6 5.984 2.177 5.720 1.00 1.07 C ATOM 0 HA PRO A 6 8.963 1.375 5.055 1.00 1.54 H new ATOM 0 HB2 PRO A 6 7.061 -0.216 6.820 1.00 2.00 H new ATOM 0 HB3 PRO A 6 8.479 0.689 7.313 1.00 2.00 H new ATOM 0 HG2 PRO A 6 6.064 1.676 7.808 1.00 1.83 H new ATOM 0 HG3 PRO A 6 7.344 2.751 7.281 1.00 1.83 H new ATOM 0 HD2 PRO A 6 5.049 1.618 5.679 1.00 1.07 H new ATOM 0 HD3 PRO A 6 5.728 3.233 5.635 1.00 1.07 H new ATOM 90 N GLY A 7 9.323 -0.931 4.395 1.00 2.70 N ATOM 91 CA GLY A 7 9.577 -2.200 3.748 1.00 3.34 C ATOM 92 C GLY A 7 9.212 -3.388 4.612 1.00 4.03 C ATOM 93 O GLY A 7 10.083 -4.119 5.083 1.00 4.79 O ATOM 0 H GLY A 7 10.158 -0.462 4.748 1.00 2.70 H new ATOM 0 HA2 GLY A 7 9.011 -2.247 2.818 1.00 3.34 H new ATOM 0 HA3 GLY A 7 10.632 -2.261 3.483 1.00 3.34 H new ATOM 97 N GLY A 8 7.922 -3.642 4.728 1.00 4.04 N ATOM 98 CA GLY A 8 7.455 -4.819 5.426 1.00 4.78 C ATOM 99 C GLY A 8 6.661 -5.702 4.496 1.00 4.38 C ATOM 100 O GLY A 8 5.434 -5.619 4.456 1.00 4.63 O ATOM 0 H GLY A 8 7.183 -3.050 4.348 1.00 4.04 H new ATOM 0 HA2 GLY A 8 8.304 -5.373 5.827 1.00 4.78 H new ATOM 0 HA3 GLY A 8 6.837 -4.525 6.274 1.00 4.78 H new ATOM 104 N GLY A 9 7.368 -6.412 3.629 1.00 3.95 N ATOM 105 CA GLY A 9 6.709 -7.150 2.573 1.00 3.48 C ATOM 106 C GLY A 9 6.617 -6.312 1.319 1.00 2.20 C ATOM 107 O GLY A 9 5.556 -6.207 0.704 1.00 2.33 O ATOM 0 H GLY A 9 8.385 -6.490 3.638 1.00 3.95 H new ATOM 0 HA2 GLY A 9 7.259 -8.068 2.365 1.00 3.48 H new ATOM 0 HA3 GLY A 9 5.710 -7.444 2.895 1.00 3.48 H new ATOM 111 N GLY A 10 7.684 -5.574 1.051 1.00 1.34 N ATOM 112 CA GLY A 10 7.668 -4.606 -0.020 1.00 0.67 C ATOM 113 C GLY A 10 7.293 -3.245 0.506 1.00 0.58 C ATOM 114 O GLY A 10 8.154 -2.463 0.908 1.00 0.84 O ATOM 0 H GLY A 10 8.565 -5.631 1.562 1.00 1.34 H new ATOM 0 HA2 GLY A 10 8.649 -4.562 -0.493 1.00 0.67 H new ATOM 0 HA3 GLY A 10 6.958 -4.915 -0.787 1.00 0.67 H new ATOM 118 N VAL A 11 6.000 -3.022 0.635 1.00 0.40 N ATOM 119 CA VAL A 11 5.484 -1.813 1.252 1.00 0.36 C ATOM 120 C VAL A 11 4.412 -2.136 2.256 1.00 0.46 C ATOM 121 O VAL A 11 3.594 -3.039 2.066 1.00 1.11 O ATOM 122 CB VAL A 11 4.905 -0.815 0.221 1.00 0.43 C ATOM 123 CG1 VAL A 11 6.019 -0.161 -0.582 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.915 -1.507 -0.710 1.00 0.55 C ATOM 0 H VAL A 11 5.279 -3.670 0.317 1.00 0.40 H new ATOM 0 HA VAL A 11 6.336 -1.345 1.745 1.00 0.36 H new ATOM 0 HB VAL A 11 4.373 -0.038 0.770 1.00 0.43 H new ATOM 0 HG11 VAL A 11 5.588 0.537 -1.300 1.00 0.61 H new ATOM 0 HG12 VAL A 11 6.685 0.377 0.092 1.00 0.61 H new ATOM 0 HG13 VAL A 11 6.583 -0.928 -1.114 1.00 0.61 H new ATOM 0 HG21 VAL A 11 3.522 -0.784 -1.425 1.00 0.55 H new ATOM 0 HG22 VAL A 11 4.420 -2.310 -1.246 1.00 0.55 H new ATOM 0 HG23 VAL A 11 3.094 -1.921 -0.125 1.00 0.55 H new ATOM 134 N CYS A 12 4.359 -1.286 3.242 1.00 0.33 N ATOM 135 CA CYS A 12 3.279 -1.258 4.182 1.00 0.28 C ATOM 136 C CYS A 12 1.976 -0.966 3.449 1.00 0.27 C ATOM 137 O CYS A 12 1.990 -0.302 2.415 1.00 0.54 O ATOM 138 CB CYS A 12 3.618 -0.183 5.207 1.00 0.38 C ATOM 139 SG CYS A 12 2.212 0.718 5.879 1.00 0.40 S ATOM 0 H CYS A 12 5.077 -0.583 3.416 1.00 0.33 H new ATOM 0 HA CYS A 12 3.147 -2.214 4.688 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.156 -0.649 6.032 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.299 0.532 4.746 1.00 0.38 H new ATOM 0 HG CYS A 12 2.632 1.599 6.738 1.00 0.40 H new ATOM 195 N GLU A 17 -6.074 -2.799 2.135 1.00 0.25 N ATOM 196 CA GLU A 17 -6.054 -2.292 3.498 1.00 0.31 C ATOM 197 C GLU A 17 -5.505 -0.870 3.535 1.00 0.28 C ATOM 198 O GLU A 17 -5.982 -0.030 4.299 1.00 0.36 O ATOM 199 CB GLU A 17 -5.202 -3.201 4.387 1.00 0.38 C ATOM 200 CG GLU A 17 -5.238 -2.842 5.864 1.00 0.49 C ATOM 201 CD GLU A 17 -6.611 -3.025 6.476 1.00 1.43 C ATOM 202 OE1 GLU A 17 -7.527 -2.247 6.145 1.00 2.36 O ATOM 203 OE2 GLU A 17 -6.783 -3.960 7.286 1.00 1.79 O ATOM 0 HA GLU A 17 -7.077 -2.281 3.874 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.542 -4.230 4.267 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -4.169 -3.164 4.041 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -4.520 -3.461 6.402 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -4.924 -1.806 5.990 1.00 0.49 H new ATOM 210 N CYS A 18 -4.524 -0.591 2.686 1.00 0.21 N ATOM 211 CA CYS A 18 -3.928 0.736 2.643 1.00 0.22 C ATOM 212 C CYS A 18 -3.758 1.244 1.213 1.00 0.24 C ATOM 213 O CYS A 18 -4.509 2.107 0.759 1.00 0.30 O ATOM 214 CB CYS A 18 -2.557 0.736 3.303 1.00 0.23 C ATOM 215 SG CYS A 18 -2.392 -0.304 4.775 1.00 0.27 S ATOM 0 H CYS A 18 -4.128 -1.259 2.025 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.612 1.393 3.180 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -1.821 0.412 2.568 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.306 1.761 3.575 1.00 0.23 H new ATOM 0 HG CYS A 18 -1.180 -0.215 5.236 1.00 0.27 H new ATOM 220 N ILE A 19 -2.639 0.858 0.597 1.00 0.26 N ATOM 221 CA ILE A 19 -2.206 1.441 -0.667 1.00 0.34 C ATOM 222 C ILE A 19 -3.205 1.149 -1.795 1.00 0.40 C ATOM 223 O ILE A 19 -3.376 1.951 -2.713 1.00 0.56 O ATOM 224 CB ILE A 19 -0.779 0.941 -1.048 1.00 0.37 C ATOM 225 CG1 ILE A 19 0.074 2.082 -1.616 1.00 1.36 C ATOM 226 CG2 ILE A 19 -0.823 -0.230 -2.029 1.00 1.21 C ATOM 227 CD1 ILE A 19 -0.338 2.528 -2.994 1.00 1.88 C ATOM 0 H ILE A 19 -2.014 0.138 0.960 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.167 2.522 -0.534 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.315 0.584 -0.129 1.00 0.37 H new ATOM 0 HG12 ILE A 19 0.020 2.934 -0.938 1.00 1.36 H new ATOM 0 HG13 ILE A 19 1.116 1.763 -1.645 1.00 1.36 H new ATOM 0 HG21 ILE A 19 0.193 -0.545 -2.266 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -1.365 -1.062 -1.579 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -1.329 0.080 -2.943 1.00 1.21 H new ATOM 0 HD11 ILE A 19 0.313 3.337 -3.324 1.00 1.88 H new ATOM 0 HD12 ILE A 19 -0.257 1.691 -3.687 1.00 1.88 H new ATOM 0 HD13 ILE A 19 -1.369 2.880 -2.969 1.00 1.88 H new