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= -0.101 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 4.428 3.786 3.864 1.00 0.75 N ATOM 58 CA LEU A 5 5.744 4.303 3.479 1.00 0.89 C ATOM 59 C LEU A 5 6.938 3.338 3.706 1.00 0.83 C ATOM 60 O LEU A 5 7.945 3.479 3.015 1.00 1.18 O ATOM 61 CB LEU A 5 6.004 5.651 4.171 1.00 1.24 C ATOM 62 CG LEU A 5 5.858 5.672 5.697 1.00 1.68 C ATOM 63 CD1 LEU A 5 7.175 5.330 6.379 1.00 2.45 C ATOM 64 CD2 LEU A 5 5.359 7.032 6.157 1.00 1.76 C ATOM 0 HA LEU A 5 5.693 4.426 2.397 1.00 0.89 H new ATOM 0 HB2 LEU A 5 7.014 5.975 3.920 1.00 1.24 H new ATOM 0 HB3 LEU A 5 5.319 6.388 3.752 1.00 1.24 H new ATOM 0 HG LEU A 5 5.128 4.914 5.980 1.00 1.68 H new ATOM 0 HD11 LEU A 5 7.041 5.353 7.461 1.00 2.45 H new ATOM 0 HD12 LEU A 5 7.495 4.334 6.074 1.00 2.45 H new ATOM 0 HD13 LEU A 5 7.933 6.058 6.092 1.00 2.45 H new ATOM 0 HD21 LEU A 5 5.259 7.035 7.242 1.00 1.76 H new ATOM 0 HD22 LEU A 5 6.070 7.801 5.856 1.00 1.76 H new ATOM 0 HD23 LEU A 5 4.389 7.236 5.703 1.00 1.76 H new ATOM 76 N PRO A 6 6.914 2.393 4.684 1.00 0.96 N ATOM 77 CA PRO A 6 8.061 1.528 4.950 1.00 1.54 C ATOM 78 C PRO A 6 8.100 0.317 4.025 1.00 2.01 C ATOM 79 O PRO A 6 7.084 -0.058 3.430 1.00 1.95 O ATOM 80 CB PRO A 6 7.866 1.090 6.413 1.00 2.00 C ATOM 81 CG PRO A 6 6.616 1.765 6.878 1.00 1.83 C ATOM 82 CD PRO A 6 5.847 2.104 5.640 1.00 1.07 C ATOM 0 HA PRO A 6 9.004 2.046 4.778 1.00 1.54 H new ATOM 0 HB2 PRO A 6 7.776 0.006 6.488 1.00 2.00 H new ATOM 0 HB3 PRO A 6 8.719 1.382 7.025 1.00 2.00 H new ATOM 0 HG2 PRO A 6 6.038 1.110 7.530 1.00 1.83 H new ATOM 0 HG3 PRO A 6 6.847 2.662 7.452 1.00 1.83 H new ATOM 0 HD2 PRO A 6 5.219 1.276 5.311 1.00 1.07 H new ATOM 0 HD3 PRO A 6 5.191 2.962 5.790 1.00 1.07 H new ATOM 90 N GLY A 7 9.283 -0.262 3.874 1.00 2.70 N ATOM 91 CA GLY A 7 9.450 -1.391 2.985 1.00 3.34 C ATOM 92 C GLY A 7 9.700 -2.685 3.730 1.00 4.03 C ATOM 93 O GLY A 7 10.811 -3.218 3.716 1.00 4.79 O ATOM 0 H GLY A 7 10.133 0.033 4.354 1.00 2.70 H new ATOM 0 HA2 GLY A 7 8.558 -1.498 2.367 1.00 3.34 H new ATOM 0 HA3 GLY A 7 10.284 -1.197 2.310 1.00 3.34 H new ATOM 97 N GLY A 8 8.654 -3.211 4.346 1.00 4.04 N ATOM 98 CA GLY A 8 8.757 -4.471 5.048 1.00 4.78 C ATOM 99 C GLY A 8 7.948 -5.547 4.365 1.00 4.38 C ATOM 100 O GLY A 8 6.720 -5.562 4.465 1.00 4.63 O ATOM 0 H GLY A 8 7.728 -2.783 4.372 1.00 4.04 H new ATOM 0 HA2 GLY A 8 9.802 -4.776 5.100 1.00 4.78 H new ATOM 0 HA3 GLY A 8 8.410 -4.348 6.074 1.00 4.78 H new ATOM 104 N GLY A 9 8.611 -6.316 3.515 1.00 3.95 N ATOM 105 CA GLY A 9 7.906 -7.251 2.664 1.00 3.48 C ATOM 106 C GLY A 9 7.317 -6.544 1.465 1.00 2.20 C ATOM 107 O GLY A 9 6.173 -6.789 1.077 1.00 2.33 O ATOM 0 H GLY A 9 9.624 -6.309 3.399 1.00 3.95 H new ATOM 0 HA2 GLY A 9 8.588 -8.034 2.332 1.00 3.48 H new ATOM 0 HA3 GLY A 9 7.113 -7.739 3.230 1.00 3.48 H new ATOM 111 N GLY A 10 8.059 -5.568 0.968 1.00 1.34 N ATOM 112 CA GLY A 10 7.582 -4.735 -0.110 1.00 0.67 C ATOM 113 C GLY A 10 7.255 -3.343 0.382 1.00 0.58 C ATOM 114 O GLY A 10 8.143 -2.509 0.544 1.00 0.84 O ATOM 0 H GLY A 10 8.996 -5.337 1.299 1.00 1.34 H new ATOM 0 HA2 GLY A 10 8.339 -4.679 -0.893 1.00 0.67 H new ATOM 0 HA3 GLY A 10 6.695 -5.184 -0.556 1.00 0.67 H new ATOM 118 N VAL A 11 5.997 -3.144 0.737 1.00 0.40 N ATOM 119 CA VAL A 11 5.532 -1.898 1.336 1.00 0.36 C ATOM 120 C VAL A 11 4.426 -2.172 2.313 1.00 0.46 C ATOM 121 O VAL A 11 3.651 -3.118 2.165 1.00 1.11 O ATOM 122 CB VAL A 11 5.004 -0.880 0.295 1.00 0.43 C ATOM 123 CG1 VAL A 11 6.145 -0.263 -0.499 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.999 -1.539 -0.642 1.00 0.55 C ATOM 0 H VAL A 11 5.264 -3.843 0.619 1.00 0.40 H new ATOM 0 HA VAL A 11 6.401 -1.464 1.830 1.00 0.36 H new ATOM 0 HB VAL A 11 4.500 -0.081 0.838 1.00 0.43 H new ATOM 0 HG11 VAL A 11 5.743 0.447 -1.222 1.00 0.61 H new ATOM 0 HG12 VAL A 11 6.823 0.254 0.180 1.00 0.61 H new ATOM 0 HG13 VAL A 11 6.688 -1.048 -1.025 1.00 0.61 H new ATOM 0 HG21 VAL A 11 3.641 -0.806 -1.365 1.00 0.55 H new ATOM 0 HG22 VAL A 11 4.479 -2.364 -1.169 1.00 0.55 H new ATOM 0 HG23 VAL A 11 3.157 -1.919 -0.063 1.00 0.55 H new ATOM 134 N CYS A 12 4.310 -1.273 3.247 1.00 0.33 N ATOM 135 CA CYS A 12 3.205 -1.257 4.159 1.00 0.28 C ATOM 136 C CYS A 12 1.946 -0.816 3.420 1.00 0.27 C ATOM 137 O CYS A 12 2.032 -0.105 2.416 1.00 0.54 O ATOM 138 CB CYS A 12 3.571 -0.327 5.310 1.00 0.38 C ATOM 139 SG CYS A 12 2.192 0.567 6.046 1.00 0.40 S ATOM 0 H CYS A 12 4.986 -0.524 3.398 1.00 0.33 H new ATOM 0 HA CYS A 12 2.998 -2.246 4.567 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.059 -0.914 6.088 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.302 0.397 4.951 1.00 0.38 H new ATOM 0 HG CYS A 12 2.629 1.320 7.011 1.00 0.40 H new ATOM 195 N GLU A 17 -5.999 -2.845 2.266 1.00 0.25 N ATOM 196 CA GLU A 17 -6.016 -2.208 3.572 1.00 0.31 C ATOM 197 C GLU A 17 -5.514 -0.769 3.488 1.00 0.28 C ATOM 198 O GLU A 17 -5.995 0.107 4.207 1.00 0.36 O ATOM 199 CB GLU A 17 -5.170 -3.006 4.567 1.00 0.38 C ATOM 200 CG GLU A 17 -5.200 -2.454 5.983 1.00 0.49 C ATOM 201 CD GLU A 17 -6.571 -2.548 6.625 1.00 1.43 C ATOM 202 OE1 GLU A 17 -7.515 -1.883 6.145 1.00 2.36 O ATOM 203 OE2 GLU A 17 -6.706 -3.284 7.621 1.00 1.79 O ATOM 0 HA GLU A 17 -7.048 -2.188 3.923 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.521 -4.038 4.582 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -4.138 -3.026 4.217 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -4.480 -2.998 6.595 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -4.882 -1.411 5.968 1.00 0.49 H new ATOM 210 N CYS A 18 -4.561 -0.513 2.600 1.00 0.21 N ATOM 211 CA CYS A 18 -4.025 0.832 2.467 1.00 0.22 C ATOM 212 C CYS A 18 -3.918 1.277 1.010 1.00 0.24 C ATOM 213 O CYS A 18 -4.710 2.098 0.547 1.00 0.30 O ATOM 214 CB CYS A 18 -2.639 0.936 3.092 1.00 0.23 C ATOM 215 SG CYS A 18 -2.392 -0.041 4.592 1.00 0.27 S ATOM 0 H CYS A 18 -4.151 -1.205 1.973 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.728 1.483 2.988 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -1.901 0.627 2.352 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.440 1.983 3.323 1.00 0.23 H new ATOM 0 HG CYS A 18 -1.178 0.129 5.026 1.00 0.27 H new ATOM 220 N ILE A 19 -2.789 0.920 0.391 1.00 0.26 N ATOM 221 CA ILE A 19 -2.399 1.483 -0.893 1.00 0.34 C ATOM 222 C ILE A 19 -3.400 1.124 -2.004 1.00 0.40 C ATOM 223 O ILE A 19 -3.611 1.894 -2.946 1.00 0.56 O ATOM 224 CB ILE A 19 -0.952 1.044 -1.273 1.00 0.37 C ATOM 225 CG1 ILE A 19 -0.160 2.214 -1.871 1.00 1.36 C ATOM 226 CG2 ILE A 19 -0.941 -0.151 -2.221 1.00 1.21 C ATOM 227 CD1 ILE A 19 -0.625 2.635 -3.241 1.00 1.88 C ATOM 0 H ILE A 19 -2.129 0.239 0.766 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.410 2.568 -0.792 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.465 0.730 -0.350 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -0.230 3.068 -1.197 1.00 1.36 H new ATOM 0 HG13 ILE A 19 0.893 1.936 -1.926 1.00 1.36 H new ATOM 0 HG21 ILE A 19 0.089 -0.419 -2.456 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -1.437 -0.997 -1.745 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -1.467 0.108 -3.140 1.00 1.21 H new ATOM 0 HD11 ILE A 19 -0.015 3.467 -3.593 1.00 1.88 H new ATOM 0 HD12 ILE A 19 -0.529 1.797 -3.931 1.00 1.88 H new ATOM 0 HD13 ILE A 19 -1.668 2.946 -3.191 1.00 1.88 H new