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= -0.299 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 5.391 2.875 3.556 1.00 0.75 N ATOM 58 CA LEU A 5 6.711 3.495 3.678 1.00 0.89 C ATOM 59 C LEU A 5 7.575 3.205 2.442 1.00 0.83 C ATOM 60 O LEU A 5 7.874 4.122 1.674 1.00 1.18 O ATOM 61 CB LEU A 5 7.424 3.054 4.965 1.00 1.24 C ATOM 62 CG LEU A 5 6.785 3.521 6.270 1.00 1.68 C ATOM 63 CD1 LEU A 5 7.414 2.795 7.442 1.00 2.45 C ATOM 64 CD2 LEU A 5 6.947 5.024 6.431 1.00 1.76 C ATOM 0 HA LEU A 5 6.561 4.573 3.738 1.00 0.89 H new ATOM 0 HB2 LEU A 5 7.474 1.965 4.976 1.00 1.24 H new ATOM 0 HB3 LEU A 5 8.450 3.420 4.933 1.00 1.24 H new ATOM 0 HG LEU A 5 5.720 3.290 6.242 1.00 1.68 H new ATOM 0 HD11 LEU A 5 6.953 3.134 8.370 1.00 2.45 H new ATOM 0 HD12 LEU A 5 7.259 1.722 7.331 1.00 2.45 H new ATOM 0 HD13 LEU A 5 8.483 3.007 7.470 1.00 2.45 H new ATOM 0 HD21 LEU A 5 6.486 5.342 7.366 1.00 1.76 H new ATOM 0 HD22 LEU A 5 8.007 5.276 6.445 1.00 1.76 H new ATOM 0 HD23 LEU A 5 6.464 5.533 5.597 1.00 1.76 H new ATOM 76 N PRO A 6 8.000 1.937 2.216 1.00 0.96 N ATOM 77 CA PRO A 6 8.831 1.580 1.056 1.00 1.54 C ATOM 78 C PRO A 6 8.110 1.811 -0.268 1.00 2.01 C ATOM 79 O PRO A 6 6.894 2.016 -0.301 1.00 1.95 O ATOM 80 CB PRO A 6 9.119 0.089 1.246 1.00 2.00 C ATOM 81 CG PRO A 6 8.833 -0.180 2.680 1.00 1.83 C ATOM 82 CD PRO A 6 7.726 0.755 3.052 1.00 1.07 C ATOM 0 HA PRO A 6 9.730 2.194 1.009 1.00 1.54 H new ATOM 0 HB2 PRO A 6 8.489 -0.520 0.597 1.00 2.00 H new ATOM 0 HB3 PRO A 6 10.154 -0.147 0.999 1.00 2.00 H new ATOM 0 HG2 PRO A 6 8.537 -1.218 2.833 1.00 1.83 H new ATOM 0 HG3 PRO A 6 9.716 -0.006 3.295 1.00 1.83 H new ATOM 0 HD2 PRO A 6 6.747 0.327 2.838 1.00 1.07 H new ATOM 0 HD3 PRO A 6 7.743 0.999 4.114 1.00 1.07 H new ATOM 90 N GLY A 7 8.864 1.771 -1.356 1.00 2.70 N ATOM 91 CA GLY A 7 8.290 1.989 -2.667 1.00 3.34 C ATOM 92 C GLY A 7 8.206 0.713 -3.480 1.00 4.03 C ATOM 93 O GLY A 7 7.362 0.592 -4.370 1.00 4.79 O ATOM 0 H GLY A 7 9.868 1.591 -1.354 1.00 2.70 H new ATOM 0 HA2 GLY A 7 7.292 2.413 -2.558 1.00 3.34 H new ATOM 0 HA3 GLY A 7 8.891 2.721 -3.206 1.00 3.34 H new ATOM 97 N GLY A 8 9.067 -0.245 -3.170 1.00 4.04 N ATOM 98 CA GLY A 8 9.054 -1.507 -3.884 1.00 4.78 C ATOM 99 C GLY A 8 8.894 -2.693 -2.956 1.00 4.38 C ATOM 100 O GLY A 8 9.340 -2.652 -1.805 1.00 4.63 O ATOM 0 H GLY A 8 9.774 -0.172 -2.438 1.00 4.04 H new ATOM 0 HA2 GLY A 8 8.239 -1.503 -4.608 1.00 4.78 H new ATOM 0 HA3 GLY A 8 9.981 -1.612 -4.447 1.00 4.78 H new ATOM 104 N GLY A 9 8.270 -3.754 -3.457 1.00 3.95 N ATOM 105 CA GLY A 9 8.070 -4.952 -2.660 1.00 3.48 C ATOM 106 C GLY A 9 7.120 -4.719 -1.504 1.00 2.20 C ATOM 107 O GLY A 9 6.021 -4.192 -1.695 1.00 2.33 O ATOM 0 H GLY A 9 7.897 -3.806 -4.405 1.00 3.95 H new ATOM 0 HA2 GLY A 9 7.679 -5.747 -3.295 1.00 3.48 H new ATOM 0 HA3 GLY A 9 9.031 -5.295 -2.275 1.00 3.48 H new ATOM 111 N GLY A 10 7.547 -5.098 -0.305 1.00 1.34 N ATOM 112 CA GLY A 10 6.748 -4.858 0.880 1.00 0.67 C ATOM 113 C GLY A 10 6.634 -3.378 1.178 1.00 0.58 C ATOM 114 O GLY A 10 7.560 -2.781 1.716 1.00 0.84 O ATOM 0 H GLY A 10 8.435 -5.569 -0.133 1.00 1.34 H new ATOM 0 HA2 GLY A 10 5.753 -5.281 0.742 1.00 0.67 H new ATOM 0 HA3 GLY A 10 7.196 -5.369 1.732 1.00 0.67 H new ATOM 118 N VAL A 11 5.570 -2.762 0.683 1.00 0.40 N ATOM 119 CA VAL A 11 5.425 -1.312 0.736 1.00 0.36 C ATOM 120 C VAL A 11 4.765 -0.829 1.997 1.00 0.46 C ATOM 121 O VAL A 11 4.724 0.383 2.228 1.00 1.11 O ATOM 122 CB VAL A 11 4.605 -0.774 -0.442 1.00 0.43 C ATOM 123 CG1 VAL A 11 5.462 -0.654 -1.689 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.393 -1.655 -0.707 1.00 0.55 C ATOM 0 H VAL A 11 4.790 -3.246 0.238 1.00 0.40 H new ATOM 0 HA VAL A 11 6.447 -0.936 0.696 1.00 0.36 H new ATOM 0 HB VAL A 11 4.250 0.222 -0.176 1.00 0.43 H new ATOM 0 HG11 VAL A 11 4.857 -0.270 -2.511 1.00 0.61 H new ATOM 0 HG12 VAL A 11 6.289 0.029 -1.497 1.00 0.61 H new ATOM 0 HG13 VAL A 11 5.856 -1.635 -1.956 1.00 0.61 H new ATOM 0 HG21 VAL A 11 2.827 -1.252 -1.547 1.00 0.55 H new ATOM 0 HG22 VAL A 11 3.723 -2.667 -0.943 1.00 0.55 H new ATOM 0 HG23 VAL A 11 2.759 -1.678 0.179 1.00 0.55 H new ATOM 134 N CYS A 12 4.112 -1.742 2.696 1.00 0.33 N ATOM 135 CA CYS A 12 3.321 -1.396 3.863 1.00 0.28 C ATOM 136 C CYS A 12 1.984 -0.829 3.400 1.00 0.27 C ATOM 137 O CYS A 12 1.941 0.014 2.504 1.00 0.54 O ATOM 138 CB CYS A 12 4.123 -0.421 4.741 1.00 0.38 C ATOM 139 SG CYS A 12 3.169 0.563 5.909 1.00 0.40 S ATOM 0 H CYS A 12 4.115 -2.737 2.472 1.00 0.33 H new ATOM 0 HA CYS A 12 3.105 -2.272 4.475 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.864 -0.993 5.299 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.670 0.258 4.087 1.00 0.38 H new ATOM 0 HG CYS A 12 3.970 1.336 6.581 1.00 0.40 H new ATOM 195 N GLU A 17 -5.971 -3.007 2.073 1.00 0.25 N ATOM 196 CA GLU A 17 -5.846 -2.598 3.460 1.00 0.31 C ATOM 197 C GLU A 17 -5.334 -1.159 3.553 1.00 0.28 C ATOM 198 O GLU A 17 -5.727 -0.406 4.446 1.00 0.36 O ATOM 199 CB GLU A 17 -4.901 -3.555 4.198 1.00 0.38 C ATOM 200 CG GLU A 17 -4.672 -3.203 5.660 1.00 0.49 C ATOM 201 CD GLU A 17 -5.928 -3.287 6.502 1.00 1.43 C ATOM 202 OE1 GLU A 17 -6.966 -3.728 5.972 1.00 2.36 O ATOM 203 OE2 GLU A 17 -5.891 -2.911 7.693 1.00 1.79 O ATOM 0 HA GLU A 17 -6.829 -2.638 3.930 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.306 -4.565 4.139 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -3.940 -3.566 3.684 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -3.920 -3.874 6.074 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -4.267 -2.193 5.724 1.00 0.49 H new ATOM 210 N CYS A 18 -4.512 -0.758 2.588 1.00 0.21 N ATOM 211 CA CYS A 18 -4.000 0.605 2.552 1.00 0.22 C ATOM 212 C CYS A 18 -3.895 1.134 1.125 1.00 0.24 C ATOM 213 O CYS A 18 -4.648 2.020 0.720 1.00 0.30 O ATOM 214 CB CYS A 18 -2.611 0.686 3.163 1.00 0.23 C ATOM 215 SG CYS A 18 -2.375 -0.229 4.702 1.00 0.27 S ATOM 0 H CYS A 18 -4.189 -1.354 1.826 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.708 1.206 3.123 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -1.891 0.321 2.431 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.376 1.734 3.346 1.00 0.23 H new ATOM 0 HG CYS A 18 -1.151 -0.078 5.113 1.00 0.27 H new ATOM 220 N ILE A 19 -2.794 0.756 0.475 1.00 0.26 N ATOM 221 CA ILE A 19 -2.382 1.363 -0.780 1.00 0.34 C ATOM 222 C ILE A 19 -3.364 1.042 -1.914 1.00 0.40 C ATOM 223 O ILE A 19 -3.527 1.821 -2.855 1.00 0.56 O ATOM 224 CB ILE A 19 -0.936 0.920 -1.155 1.00 0.37 C ATOM 225 CG1 ILE A 19 -0.161 2.059 -1.828 1.00 1.36 C ATOM 226 CG2 ILE A 19 -0.931 -0.322 -2.040 1.00 1.21 C ATOM 227 CD1 ILE A 19 -0.505 2.266 -3.279 1.00 1.88 C ATOM 0 H ILE A 19 -2.168 0.022 0.807 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.387 2.444 -0.642 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.434 0.665 -0.222 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -0.353 2.984 -1.285 1.00 1.36 H new ATOM 0 HG13 ILE A 19 0.907 1.856 -1.745 1.00 1.36 H new ATOM 0 HG21 ILE A 19 0.097 -0.596 -2.277 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -1.414 -1.146 -1.514 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -1.473 -0.114 -2.962 1.00 1.21 H new ATOM 0 HD11 ILE A 19 0.087 3.089 -3.679 1.00 1.88 H new ATOM 0 HD12 ILE A 19 -0.286 1.356 -3.838 1.00 1.88 H new ATOM 0 HD13 ILE A 19 -1.565 2.502 -3.371 1.00 1.88 H new