USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 83 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 9 ASN : amide:sc= -1.93! C(o=-1.9!,f=-8.5!) USER MOD Single : A 13 THR OG1 : rot -89:sc= 0.722 USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 4 -1.983 -2.368 -4.021 1.00 0.00 N ATOM 42 CA CYS A 4 -1.642 -1.838 -2.669 1.00 0.00 C ATOM 43 C CYS A 4 -1.216 -0.371 -2.773 1.00 0.00 C ATOM 44 O CYS A 4 -0.292 0.066 -2.117 1.00 0.00 O ATOM 45 CB CYS A 4 -0.477 -2.704 -2.177 1.00 0.00 C ATOM 46 SG CYS A 4 0.734 -2.924 -3.507 1.00 0.00 S ATOM 0 HA CYS A 4 -2.490 -1.878 -1.985 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.002 -2.235 -1.315 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.848 -3.674 -1.847 1.00 0.00 H new ATOM 51 N GLU A 5 -1.884 0.392 -3.597 1.00 0.00 N ATOM 52 CA GLU A 5 -1.518 1.831 -3.745 1.00 0.00 C ATOM 53 C GLU A 5 -2.338 2.686 -2.783 1.00 0.00 C ATOM 54 O GLU A 5 -2.463 3.884 -2.946 1.00 0.00 O ATOM 55 CB GLU A 5 -1.863 2.179 -5.191 1.00 0.00 C ATOM 56 CG GLU A 5 -0.734 3.011 -5.803 1.00 0.00 C ATOM 57 CD GLU A 5 -0.899 3.056 -7.324 1.00 0.00 C ATOM 58 OE1 GLU A 5 -2.029 3.150 -7.775 1.00 0.00 O ATOM 59 OE2 GLU A 5 0.107 2.998 -8.011 1.00 0.00 O ATOM 0 H GLU A 5 -2.666 0.082 -4.173 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.468 2.014 -3.518 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.011 1.267 -5.770 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.800 2.735 -5.228 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.750 4.022 -5.395 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.232 2.578 -5.544 1.00 0.00 H new ATOM 66 N LEU A 6 -2.895 2.075 -1.783 1.00 0.00 N ATOM 67 CA LEU A 6 -3.714 2.840 -0.797 1.00 0.00 C ATOM 68 C LEU A 6 -3.454 2.326 0.621 1.00 0.00 C ATOM 69 O LEU A 6 -4.373 2.024 1.358 1.00 0.00 O ATOM 70 CB LEU A 6 -5.167 2.578 -1.198 1.00 0.00 C ATOM 71 CG LEU A 6 -5.459 3.245 -2.544 1.00 0.00 C ATOM 72 CD1 LEU A 6 -6.333 2.316 -3.390 1.00 0.00 C ATOM 73 CD2 LEU A 6 -6.196 4.565 -2.310 1.00 0.00 C ATOM 0 H LEU A 6 -2.821 1.074 -1.600 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.473 3.903 -0.801 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.348 1.505 -1.266 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.841 2.967 -0.435 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.522 3.441 -3.066 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.543 2.788 -4.350 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.809 1.375 -3.556 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.270 2.123 -2.868 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.404 5.040 -3.269 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.134 4.371 -1.790 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.576 5.226 -1.704 1.00 0.00 H new ATOM 85 N CYS A 7 -2.214 2.222 1.011 1.00 0.00 N ATOM 86 CA CYS A 7 -1.905 1.727 2.384 1.00 0.00 C ATOM 87 C CYS A 7 -0.865 2.629 3.055 1.00 0.00 C ATOM 88 O CYS A 7 -0.656 3.757 2.655 1.00 0.00 O ATOM 89 CB CYS A 7 -1.352 0.313 2.181 1.00 0.00 C ATOM 90 SG CYS A 7 0.327 0.399 1.507 1.00 0.00 S ATOM 0 H CYS A 7 -1.402 2.458 0.441 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.782 1.729 3.031 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.345 -0.224 3.130 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.997 -0.245 1.503 1.00 0.00 H new ATOM 95 N VAL A 8 -0.206 2.136 4.068 1.00 0.00 N ATOM 96 CA VAL A 8 0.826 2.962 4.758 1.00 0.00 C ATOM 97 C VAL A 8 1.989 3.235 3.803 1.00 0.00 C ATOM 98 O VAL A 8 1.793 3.678 2.688 1.00 0.00 O ATOM 99 CB VAL A 8 1.277 2.127 5.963 1.00 0.00 C ATOM 100 CG1 VAL A 8 1.967 3.038 6.981 1.00 0.00 C ATOM 101 CG2 VAL A 8 0.065 1.464 6.624 1.00 0.00 C ATOM 0 H VAL A 8 -0.337 1.198 4.447 1.00 0.00 H new ATOM 0 HA VAL A 8 0.444 3.932 5.076 1.00 0.00 H new ATOM 0 HB VAL A 8 1.969 1.356 5.624 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.289 2.447 7.839 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.835 3.509 6.519 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.270 3.808 7.312 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.395 0.873 7.479 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.631 2.232 6.961 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.432 0.814 5.904 1.00 0.00 H new ATOM 111 N ASN A 9 3.193 2.980 4.228 1.00 0.00 N ATOM 112 CA ASN A 9 4.373 3.226 3.347 1.00 0.00 C ATOM 113 C ASN A 9 4.057 2.810 1.907 1.00 0.00 C ATOM 114 O ASN A 9 3.156 2.033 1.659 1.00 0.00 O ATOM 115 CB ASN A 9 5.488 2.354 3.926 1.00 0.00 C ATOM 116 CG ASN A 9 4.943 0.955 4.216 1.00 0.00 C ATOM 117 OD1 ASN A 9 4.054 0.791 5.029 1.00 0.00 O ATOM 118 ND2 ASN A 9 5.445 -0.070 3.582 1.00 0.00 N ATOM 0 H ASN A 9 3.415 2.610 5.152 1.00 0.00 H new ATOM 0 HA ASN A 9 4.653 4.279 3.317 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.319 2.294 3.223 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.876 2.802 4.841 1.00 0.00 H new ATOM 0 HD21 ASN A 9 5.091 -1.008 3.769 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.191 0.068 2.900 1.00 0.00 H new ATOM 125 N VAL A 10 4.785 3.327 0.957 1.00 0.00 N ATOM 126 CA VAL A 10 4.519 2.967 -0.466 1.00 0.00 C ATOM 127 C VAL A 10 5.402 1.792 -0.897 1.00 0.00 C ATOM 128 O VAL A 10 6.168 1.893 -1.835 1.00 0.00 O ATOM 129 CB VAL A 10 4.875 4.223 -1.261 1.00 0.00 C ATOM 130 CG1 VAL A 10 4.395 4.066 -2.706 1.00 0.00 C ATOM 131 CG2 VAL A 10 4.196 5.439 -0.627 1.00 0.00 C ATOM 0 H VAL A 10 5.552 3.983 1.103 1.00 0.00 H new ATOM 0 HA VAL A 10 3.486 2.658 -0.625 1.00 0.00 H new ATOM 0 HB VAL A 10 5.956 4.364 -1.251 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.649 4.962 -3.273 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.879 3.201 -3.158 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.314 3.924 -2.717 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.450 6.334 -1.194 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.115 5.298 -0.636 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.538 5.552 0.402 1.00 0.00 H new ATOM 141 N ALA A 11 5.299 0.677 -0.227 1.00 0.00 N ATOM 142 CA ALA A 11 6.134 -0.498 -0.611 1.00 0.00 C ATOM 143 C ALA A 11 5.337 -1.794 -0.444 1.00 0.00 C ATOM 144 O ALA A 11 5.891 -2.873 -0.386 1.00 0.00 O ATOM 145 CB ALA A 11 7.327 -0.469 0.343 1.00 0.00 C ATOM 0 H ALA A 11 4.676 0.528 0.567 1.00 0.00 H new ATOM 0 HA ALA A 11 6.449 -0.456 -1.654 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.990 -1.306 0.122 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.871 0.467 0.217 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.973 -0.548 1.371 1.00 0.00 H new ATOM 151 N CYS A 12 4.041 -1.684 -0.378 1.00 0.00 N ATOM 152 CA CYS A 12 3.182 -2.897 -0.222 1.00 0.00 C ATOM 153 C CYS A 12 3.840 -3.915 0.718 1.00 0.00 C ATOM 154 O CYS A 12 3.660 -5.109 0.580 1.00 0.00 O ATOM 155 CB CYS A 12 3.051 -3.471 -1.634 1.00 0.00 C ATOM 156 SG CYS A 12 2.452 -2.178 -2.752 1.00 0.00 S ATOM 0 H CYS A 12 3.533 -0.801 -0.425 1.00 0.00 H new ATOM 0 HA CYS A 12 2.213 -2.657 0.216 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.015 -3.847 -1.977 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.362 -4.315 -1.633 1.00 0.00 H new ATOM 161 N THR A 13 4.594 -3.450 1.677 1.00 0.00 N ATOM 162 CA THR A 13 5.255 -4.388 2.632 1.00 0.00 C ATOM 163 C THR A 13 5.129 -3.843 4.056 1.00 0.00 C ATOM 164 O THR A 13 5.757 -2.867 4.413 1.00 0.00 O ATOM 165 CB THR A 13 6.722 -4.438 2.202 1.00 0.00 C ATOM 166 OG1 THR A 13 7.077 -3.205 1.591 1.00 0.00 O ATOM 167 CG2 THR A 13 6.925 -5.583 1.209 1.00 0.00 C ATOM 0 H THR A 13 4.781 -2.461 1.841 1.00 0.00 H new ATOM 0 HA THR A 13 4.803 -5.380 2.622 1.00 0.00 H new ATOM 0 HB THR A 13 7.353 -4.604 3.075 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.889 -3.250 0.630 1.00 0.00 H new ATOM 0 HG21 THR A 13 7.971 -5.618 0.903 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.653 -6.527 1.682 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.296 -5.421 0.334 1.00 0.00 H new ATOM 175 N GLY A 14 4.314 -4.457 4.866 1.00 0.00 N ATOM 176 CA GLY A 14 4.141 -3.961 6.258 1.00 0.00 C ATOM 177 C GLY A 14 3.215 -2.744 6.232 1.00 0.00 C ATOM 178 O GLY A 14 3.362 -1.819 7.006 1.00 0.00 O ATOM 0 H GLY A 14 3.761 -5.279 4.625 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.719 -4.744 6.889 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.107 -3.692 6.686 1.00 0.00 H new ATOM 182 N CYS A 15 2.262 -2.741 5.340 1.00 0.00 N ATOM 183 CA CYS A 15 1.325 -1.605 5.240 1.00 0.00 C ATOM 184 C CYS A 15 0.058 -1.906 6.044 1.00 0.00 C ATOM 185 O CYS A 15 0.081 -2.646 7.007 1.00 0.00 O ATOM 186 CB CYS A 15 1.025 -1.518 3.743 1.00 0.00 C ATOM 187 SG CYS A 15 1.523 0.103 3.111 1.00 0.00 S ATOM 0 H CYS A 15 2.097 -3.492 4.670 1.00 0.00 H new ATOM 0 HA CYS A 15 1.725 -0.671 5.636 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.557 -2.306 3.210 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.039 -1.676 3.566 1.00 0.00 H new ATOM 192 N LEU A 16 -1.041 -1.339 5.653 1.00 0.00 N ATOM 193 CA LEU A 16 -2.317 -1.586 6.384 1.00 0.00 C ATOM 194 C LEU A 16 -3.475 -0.875 5.677 1.00 0.00 C ATOM 195 O LEU A 16 -4.175 -1.530 4.925 1.00 0.00 O ATOM 196 CB LEU A 16 -2.097 -0.996 7.776 1.00 0.00 C ATOM 197 CG LEU A 16 -2.629 -1.966 8.832 1.00 0.00 C ATOM 198 CD1 LEU A 16 -4.052 -2.393 8.463 1.00 0.00 C ATOM 199 CD2 LEU A 16 -1.725 -3.198 8.891 1.00 0.00 C ATOM 200 OXT LEU A 16 -3.639 0.313 5.902 1.00 0.00 O ATOM 0 H LEU A 16 -1.116 -0.710 4.854 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.571 -2.645 6.426 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.036 -0.810 7.940 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.606 -0.036 7.860 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.639 -1.475 9.805 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.431 -3.084 9.216 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.696 -1.515 8.420 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.044 -2.885 7.490 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.103 -3.891 9.643 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.715 -3.689 7.918 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.712 -2.894 9.154 1.00 0.00 H new