USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 95 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 Set 1.1: A 3 CYS SG : rot -53:sc= -0.108 USER MOD Set 1.2: A 6 CYS SG : rot -70:sc= 0.363 USER MOD Set 1.3: A 11 HIS : no HD1:sc= -0.0813 X(o=0.26,f=0.42) USER MOD Set 1.4: A 16 CYS SG : rot 113:sc= 0.0888 USER MOD Single : A 5 ASN : amide:sc= -0.0684 K(o=-0.068,f=-1.3!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.113 X(o=-0.11,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 3 -0.026 3.339 2.272 1.00 0.00 N ATOM 42 CA CYS A 3 0.110 2.447 1.112 1.00 0.00 C ATOM 43 C CYS A 3 -0.426 3.118 -0.123 1.00 0.00 C ATOM 44 O CYS A 3 -1.551 3.168 -0.356 1.00 0.00 O ATOM 45 CB CYS A 3 -0.642 1.131 1.381 1.00 0.00 C ATOM 46 SG CYS A 3 -0.531 -0.055 0.023 1.00 0.00 S ATOM 0 HA CYS A 3 1.165 2.224 0.951 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.243 0.673 2.286 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.692 1.354 1.572 1.00 0.00 H new ATOM 0 HG CYS A 3 -0.898 0.518 -1.085 1.00 0.00 H new ATOM 51 N PHE A 4 0.439 3.636 -0.909 1.00 0.00 N ATOM 52 CA PHE A 4 0.244 4.525 -2.039 1.00 0.00 C ATOM 53 C PHE A 4 -0.849 4.155 -2.981 1.00 0.00 C ATOM 54 O PHE A 4 -1.280 4.940 -3.727 1.00 0.00 O ATOM 55 CB PHE A 4 1.568 4.784 -2.825 1.00 0.00 C ATOM 56 CG PHE A 4 2.126 6.161 -2.605 1.00 0.00 C ATOM 57 CD1 PHE A 4 2.332 6.710 -1.339 1.00 0.00 C ATOM 58 CD2 PHE A 4 2.443 6.913 -3.738 1.00 0.00 C ATOM 59 CE1 PHE A 4 2.900 7.980 -1.199 1.00 0.00 C ATOM 60 CE2 PHE A 4 2.989 8.182 -3.623 1.00 0.00 C ATOM 61 CZ PHE A 4 3.233 8.710 -2.353 1.00 0.00 C ATOM 0 H PHE A 4 1.430 3.435 -0.777 1.00 0.00 H new ATOM 0 HA PHE A 4 -0.086 5.449 -1.565 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.311 4.045 -2.525 1.00 0.00 H new ATOM 0 HB3 PHE A 4 1.385 4.639 -3.890 1.00 0.00 H new ATOM 0 HD1 PHE A 4 2.050 6.149 -0.460 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.260 6.500 -4.719 1.00 0.00 H new ATOM 0 HE1 PHE A 4 3.080 8.394 -0.218 1.00 0.00 H new ATOM 0 HE2 PHE A 4 3.223 8.757 -4.507 1.00 0.00 H new ATOM 0 HZ PHE A 4 3.681 9.688 -2.257 1.00 0.00 H new ATOM 71 N ASN A 5 -1.293 2.959 -2.927 1.00 0.00 N ATOM 72 CA ASN A 5 -2.516 2.434 -3.561 1.00 0.00 C ATOM 73 C ASN A 5 -3.703 2.574 -2.686 1.00 0.00 C ATOM 74 O ASN A 5 -4.607 3.269 -2.945 1.00 0.00 O ATOM 75 CB ASN A 5 -2.208 1.045 -4.141 1.00 0.00 C ATOM 76 CG ASN A 5 -3.240 0.557 -5.126 1.00 0.00 C ATOM 77 OD1 ASN A 5 -3.947 1.361 -5.763 1.00 0.00 O ATOM 78 ND2 ASN A 5 -3.356 -0.764 -5.272 1.00 0.00 N ATOM 0 H ASN A 5 -0.797 2.236 -2.405 1.00 0.00 H new ATOM 0 HA ASN A 5 -2.820 3.037 -4.417 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.235 1.074 -4.632 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -2.132 0.328 -3.323 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -4.042 -1.147 -5.923 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.759 -1.391 -4.733 1.00 0.00 H new ATOM 85 N CYS A 6 -3.738 1.857 -1.589 1.00 0.00 N ATOM 86 CA CYS A 6 -4.924 1.372 -0.902 1.00 0.00 C ATOM 87 C CYS A 6 -5.296 2.076 0.357 1.00 0.00 C ATOM 88 O CYS A 6 -6.280 1.793 0.907 1.00 0.00 O ATOM 89 CB CYS A 6 -4.914 -0.154 -0.720 1.00 0.00 C ATOM 90 SG CYS A 6 -4.073 -0.729 0.770 1.00 0.00 S ATOM 0 H CYS A 6 -2.881 1.574 -1.114 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.727 1.634 -1.591 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -5.944 -0.511 -0.701 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.436 -0.607 -1.589 1.00 0.00 H new ATOM 0 HG CYS A 6 -2.794 -0.530 0.650 1.00 0.00 H new ATOM 95 N GLY A 7 -4.506 2.980 0.799 1.00 0.00 N ATOM 96 CA GLY A 7 -4.721 3.869 1.944 1.00 0.00 C ATOM 97 C GLY A 7 -4.069 3.349 3.194 1.00 0.00 C ATOM 98 O GLY A 7 -3.611 4.052 3.990 1.00 0.00 O ATOM 0 H GLY A 7 -3.607 3.155 0.351 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.325 4.858 1.714 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.791 3.986 2.116 1.00 0.00 H new ATOM 102 N LYS A 8 -4.070 2.065 3.335 1.00 0.00 N ATOM 103 CA LYS A 8 -3.914 1.328 4.596 1.00 0.00 C ATOM 104 C LYS A 8 -2.569 1.600 5.219 1.00 0.00 C ATOM 105 O LYS A 8 -1.611 1.124 4.790 1.00 0.00 O ATOM 106 CB LYS A 8 -4.099 -0.176 4.383 1.00 0.00 C ATOM 107 CG LYS A 8 -5.556 -0.596 4.176 1.00 0.00 C ATOM 108 CD LYS A 8 -5.986 -1.737 5.069 1.00 0.00 C ATOM 109 CE LYS A 8 -6.358 -1.313 6.458 1.00 0.00 C ATOM 110 NZ LYS A 8 -7.642 -0.871 6.618 1.00 0.00 N ATOM 0 H LYS A 8 -4.186 1.441 2.536 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.690 1.678 5.277 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.515 -0.485 3.516 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.696 -0.708 5.245 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.203 0.262 4.359 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -5.698 -0.886 3.135 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -6.838 -2.241 4.613 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.177 -2.466 5.126 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.196 -2.155 7.131 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.678 -0.520 6.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.796 -0.603 7.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.803 -0.044 6.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.305 -1.629 6.357 1.00 0.00 H new ATOM 124 N GLU A 9 -2.587 2.388 6.254 1.00 0.00 N ATOM 125 CA GLU A 9 -1.395 2.716 7.057 1.00 0.00 C ATOM 126 C GLU A 9 -0.801 1.448 7.614 1.00 0.00 C ATOM 127 O GLU A 9 -1.298 0.872 8.479 1.00 0.00 O ATOM 128 CB GLU A 9 -1.699 3.766 8.089 1.00 0.00 C ATOM 129 CG GLU A 9 -1.705 3.689 9.503 1.00 0.00 C ATOM 130 CD GLU A 9 -0.562 4.345 10.249 1.00 0.00 C ATOM 131 OE1 GLU A 9 0.548 3.860 10.334 1.00 0.00 O ATOM 132 OE2 GLU A 9 -0.904 5.424 10.766 1.00 0.00 O ATOM 0 H GLU A 9 -3.437 2.841 6.589 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.632 3.168 6.424 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.006 4.577 7.864 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.698 4.119 7.832 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.635 4.131 9.859 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.726 2.635 9.781 1.00 0.00 H new ATOM 139 N GLY A 10 0.261 1.010 7.019 1.00 0.00 N ATOM 140 CA GLY A 10 0.924 -0.273 7.233 1.00 0.00 C ATOM 141 C GLY A 10 2.011 -0.511 6.223 1.00 0.00 C ATOM 142 O GLY A 10 3.132 -0.397 6.474 1.00 0.00 O ATOM 0 H GLY A 10 0.738 1.570 6.313 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.347 -0.301 8.237 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.190 -1.077 7.174 1.00 0.00 H new ATOM 146 N HIS A 11 1.602 -0.876 5.057 1.00 0.00 N ATOM 147 CA HIS A 11 2.398 -1.577 4.029 1.00 0.00 C ATOM 148 C HIS A 11 2.600 -0.692 2.837 1.00 0.00 C ATOM 149 O HIS A 11 1.960 0.254 2.667 1.00 0.00 O ATOM 150 CB HIS A 11 1.748 -2.923 3.617 1.00 0.00 C ATOM 151 CG HIS A 11 0.263 -2.816 3.428 1.00 0.00 C ATOM 152 ND1 HIS A 11 -0.664 -2.856 4.446 1.00 0.00 N ATOM 153 CD2 HIS A 11 -0.455 -2.693 2.283 1.00 0.00 C ATOM 154 CE1 HIS A 11 -1.866 -3.049 3.910 1.00 0.00 C ATOM 155 NE2 HIS A 11 -1.775 -2.868 2.611 1.00 0.00 N ATOM 0 H HIS A 11 0.647 -0.696 4.747 1.00 0.00 H new ATOM 0 HA HIS A 11 3.371 -1.810 4.461 1.00 0.00 H new ATOM 0 HB2 HIS A 11 2.204 -3.273 2.691 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.960 -3.672 4.380 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.060 -2.494 1.297 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.764 -3.310 4.450 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -2.557 -2.859 1.956 1.00 0.00 H new ATOM 164 N ILE A 12 3.563 -1.022 2.028 1.00 0.00 N ATOM 165 CA ILE A 12 3.864 -0.407 0.752 1.00 0.00 C ATOM 166 C ILE A 12 3.020 -0.993 -0.366 1.00 0.00 C ATOM 167 O ILE A 12 2.521 -2.017 -0.304 1.00 0.00 O ATOM 168 CB ILE A 12 5.397 -0.418 0.402 1.00 0.00 C ATOM 169 CG1 ILE A 12 6.009 -1.794 0.677 1.00 0.00 C ATOM 170 CG2 ILE A 12 6.175 0.739 1.074 1.00 0.00 C ATOM 171 CD1 ILE A 12 7.312 -2.106 -0.115 1.00 0.00 C ATOM 0 H ILE A 12 4.208 -1.780 2.250 1.00 0.00 H new ATOM 0 HA ILE A 12 3.593 0.644 0.852 1.00 0.00 H new ATOM 0 HB ILE A 12 5.490 -0.233 -0.668 1.00 0.00 H new ATOM 0 HG12 ILE A 12 6.222 -1.873 1.743 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.268 -2.558 0.442 1.00 0.00 H new ATOM 0 HG21 ILE A 12 7.227 0.680 0.796 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.765 1.693 0.743 1.00 0.00 H new ATOM 0 HG23 ILE A 12 6.081 0.660 2.157 1.00 0.00 H new ATOM 0 HD11 ILE A 12 7.668 -3.102 0.148 1.00 0.00 H new ATOM 0 HD12 ILE A 12 7.106 -2.065 -1.185 1.00 0.00 H new ATOM 0 HD13 ILE A 12 8.076 -1.370 0.136 1.00 0.00 H new ATOM 183 N ALA A 13 2.902 -0.215 -1.388 1.00 0.00 N ATOM 184 CA ALA A 13 2.021 -0.382 -2.541 1.00 0.00 C ATOM 185 C ALA A 13 2.448 -1.635 -3.310 1.00 0.00 C ATOM 186 O ALA A 13 1.702 -2.319 -3.825 1.00 0.00 O ATOM 187 CB ALA A 13 2.149 0.854 -3.457 1.00 0.00 C ATOM 0 H ALA A 13 3.460 0.635 -1.464 1.00 0.00 H new ATOM 0 HA ALA A 13 0.987 -0.485 -2.213 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.494 0.736 -4.320 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.863 1.748 -2.903 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.181 0.951 -3.795 1.00 0.00 H new ATOM 193 N ARG A 14 3.732 -1.726 -3.415 1.00 0.00 N ATOM 194 CA ARG A 14 4.403 -2.329 -4.614 1.00 0.00 C ATOM 195 C ARG A 14 3.992 -3.760 -4.717 1.00 0.00 C ATOM 196 O ARG A 14 3.929 -4.322 -5.721 1.00 0.00 O ATOM 197 CB ARG A 14 5.904 -2.146 -4.537 1.00 0.00 C ATOM 198 CG ARG A 14 6.450 -0.857 -5.142 1.00 0.00 C ATOM 199 CD ARG A 14 7.925 -0.748 -4.953 1.00 0.00 C ATOM 200 NE ARG A 14 8.348 0.619 -4.686 1.00 0.00 N ATOM 201 CZ ARG A 14 9.383 0.928 -3.902 1.00 0.00 C ATOM 202 NH1 ARG A 14 10.198 -0.007 -3.425 1.00 0.00 N ATOM 203 NH2 ARG A 14 9.605 2.206 -3.589 1.00 0.00 N ATOM 0 H ARG A 14 4.380 -1.398 -2.698 1.00 0.00 H new ATOM 0 HA ARG A 14 4.089 -1.820 -5.525 1.00 0.00 H new ATOM 0 HB2 ARG A 14 6.202 -2.188 -3.489 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.380 -2.989 -5.038 1.00 0.00 H new ATOM 0 HG2 ARG A 14 6.215 -0.825 -6.206 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.958 -0.000 -4.681 1.00 0.00 H new ATOM 0 HD2 ARG A 14 8.232 -1.389 -4.126 1.00 0.00 H new ATOM 0 HD3 ARG A 14 8.432 -1.115 -5.846 1.00 0.00 H new ATOM 0 HE ARG A 14 7.826 1.380 -5.121 1.00 0.00 H new ATOM 0 HH11 ARG A 14 10.040 -0.988 -3.656 1.00 0.00 H new ATOM 0 HH12 ARG A 14 10.982 0.256 -2.828 1.00 0.00 H new ATOM 0 HH21 ARG A 14 8.987 2.934 -3.948 1.00 0.00 H new ATOM 0 HH22 ARG A 14 10.393 2.455 -2.991 1.00 0.00 H new ATOM 217 N ASN A 15 3.704 -4.346 -3.585 1.00 0.00 N ATOM 218 CA ASN A 15 3.157 -5.684 -3.406 1.00 0.00 C ATOM 219 C ASN A 15 2.137 -5.793 -2.315 1.00 0.00 C ATOM 220 O ASN A 15 1.899 -6.799 -1.780 1.00 0.00 O ATOM 221 CB ASN A 15 4.295 -6.720 -3.315 1.00 0.00 C ATOM 222 CG ASN A 15 4.999 -6.933 -4.638 1.00 0.00 C ATOM 223 OD1 ASN A 15 4.516 -7.684 -5.501 1.00 0.00 O ATOM 224 ND2 ASN A 15 6.146 -6.277 -4.812 1.00 0.00 N ATOM 0 H ASN A 15 3.853 -3.874 -2.693 1.00 0.00 H new ATOM 0 HA ASN A 15 2.576 -5.917 -4.298 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.021 -6.392 -2.571 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.889 -7.670 -2.967 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.666 -6.381 -5.683 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.504 -5.671 -4.074 1.00 0.00 H new ATOM 231 N CYS A 16 1.478 -4.723 -2.032 1.00 0.00 N ATOM 232 CA CYS A 16 0.095 -4.638 -1.524 1.00 0.00 C ATOM 233 C CYS A 16 -0.725 -5.772 -2.061 1.00 0.00 C ATOM 234 O CYS A 16 -0.508 -6.257 -3.090 1.00 0.00 O ATOM 235 CB CYS A 16 -0.481 -3.268 -1.941 1.00 0.00 C ATOM 236 SG CYS A 16 -2.243 -3.074 -1.635 1.00 0.00 S ATOM 0 H CYS A 16 1.896 -3.800 -2.148 1.00 0.00 H new ATOM 0 HA CYS A 16 0.076 -4.720 -0.437 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.056 -2.485 -1.406 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.291 -3.117 -3.004 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.427 -2.175 -0.714 1.00 0.00 H new