USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 94 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 -40:sc= -0.405 USER MOD Set 1.2: A 6 CYS SG : rot -75:sc= 0.146 USER MOD Set 1.3: A 11 HIS : no HE2:sc= -1.01 K(o=-1.2,f=-2.3) USER MOD Set 1.4: A 16 CYS SG : rot 129:sc= 0.0817 USER MOD Single : A 5 ASN : amide:sc= -0.0854 K(o=-0.085,f=-1.4!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.535 X(o=-0.54,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 3 1.646 -1.157 2.415 1.00 0.00 N ATOM 42 CA CYS A 3 1.537 -0.776 1.002 1.00 0.00 C ATOM 43 C CYS A 3 2.796 -1.177 0.273 1.00 0.00 C ATOM 44 O CYS A 3 3.734 -0.518 0.292 1.00 0.00 O ATOM 45 CB CYS A 3 1.306 0.736 0.888 1.00 0.00 C ATOM 46 SG CYS A 3 1.181 1.338 -0.815 1.00 0.00 S ATOM 0 HA CYS A 3 0.690 -1.291 0.549 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.391 0.994 1.421 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.124 1.256 1.387 1.00 0.00 H new ATOM 0 HG CYS A 3 2.057 0.727 -1.557 1.00 0.00 H new ATOM 51 N PHE A 4 2.760 -2.304 -0.328 1.00 0.00 N ATOM 52 CA PHE A 4 3.828 -3.034 -0.988 1.00 0.00 C ATOM 53 C PHE A 4 4.890 -2.187 -1.613 1.00 0.00 C ATOM 54 O PHE A 4 6.002 -2.521 -1.643 1.00 0.00 O ATOM 55 CB PHE A 4 3.267 -4.032 -2.054 1.00 0.00 C ATOM 56 CG PHE A 4 3.904 -5.388 -1.967 1.00 0.00 C ATOM 57 CD1 PHE A 4 5.225 -5.592 -1.569 1.00 0.00 C ATOM 58 CD2 PHE A 4 3.114 -6.489 -2.309 1.00 0.00 C ATOM 59 CE1 PHE A 4 5.732 -6.888 -1.424 1.00 0.00 C ATOM 60 CE2 PHE A 4 3.595 -7.782 -2.170 1.00 0.00 C ATOM 61 CZ PHE A 4 4.904 -7.982 -1.727 1.00 0.00 C ATOM 0 H PHE A 4 1.882 -2.819 -0.389 1.00 0.00 H new ATOM 0 HA PHE A 4 4.311 -3.577 -0.176 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.190 -4.132 -1.921 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.429 -3.622 -3.051 1.00 0.00 H new ATOM 0 HD1 PHE A 4 5.862 -4.743 -1.371 1.00 0.00 H new ATOM 0 HD2 PHE A 4 2.115 -6.330 -2.687 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.745 -7.045 -1.084 1.00 0.00 H new ATOM 0 HE2 PHE A 4 2.963 -8.627 -2.402 1.00 0.00 H new ATOM 0 HZ PHE A 4 5.284 -8.987 -1.616 1.00 0.00 H new ATOM 71 N ASN A 5 4.504 -1.076 -2.118 1.00 0.00 N ATOM 72 CA ASN A 5 5.350 -0.016 -2.696 1.00 0.00 C ATOM 73 C ASN A 5 5.903 0.860 -1.634 1.00 0.00 C ATOM 74 O ASN A 5 7.039 0.905 -1.375 1.00 0.00 O ATOM 75 CB ASN A 5 4.606 0.647 -3.860 1.00 0.00 C ATOM 76 CG ASN A 5 5.502 1.473 -4.753 1.00 0.00 C ATOM 77 OD1 ASN A 5 6.697 1.169 -4.912 1.00 0.00 O ATOM 78 ND2 ASN A 5 4.943 2.527 -5.349 1.00 0.00 N ATOM 0 H ASN A 5 3.514 -0.832 -2.157 1.00 0.00 H new ATOM 0 HA ASN A 5 6.254 -0.416 -3.155 1.00 0.00 H new ATOM 0 HB2 ASN A 5 4.121 -0.125 -4.458 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.817 1.284 -3.461 1.00 0.00 H new ATOM 0 HD21 ASN A 5 5.500 3.120 -5.964 1.00 0.00 H new ATOM 0 HD22 ASN A 5 3.958 2.740 -5.190 1.00 0.00 H new ATOM 85 N CYS A 6 5.055 1.637 -1.003 1.00 0.00 N ATOM 86 CA CYS A 6 5.359 2.933 -0.400 1.00 0.00 C ATOM 87 C CYS A 6 5.601 2.910 1.067 1.00 0.00 C ATOM 88 O CYS A 6 5.950 3.872 1.616 1.00 0.00 O ATOM 89 CB CYS A 6 4.396 4.038 -0.841 1.00 0.00 C ATOM 90 SG CYS A 6 3.003 4.346 0.247 1.00 0.00 S ATOM 0 H CYS A 6 4.076 1.376 -0.885 1.00 0.00 H new ATOM 0 HA CYS A 6 6.333 3.194 -0.813 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.961 4.964 -0.947 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.011 3.785 -1.829 1.00 0.00 H new ATOM 0 HG CYS A 6 2.122 3.401 0.102 1.00 0.00 H new ATOM 95 N GLY A 7 5.417 1.802 1.691 1.00 0.00 N ATOM 96 CA GLY A 7 5.728 1.513 3.094 1.00 0.00 C ATOM 97 C GLY A 7 4.558 1.760 4.002 1.00 0.00 C ATOM 98 O GLY A 7 4.388 1.166 4.980 1.00 0.00 O ATOM 0 H GLY A 7 5.014 0.993 1.219 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.043 0.474 3.187 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.568 2.131 3.412 1.00 0.00 H new ATOM 102 N LYS A 8 3.759 2.715 3.635 1.00 0.00 N ATOM 103 CA LYS A 8 2.872 3.482 4.529 1.00 0.00 C ATOM 104 C LYS A 8 1.611 2.718 4.818 1.00 0.00 C ATOM 105 O LYS A 8 0.775 2.644 4.030 1.00 0.00 O ATOM 106 CB LYS A 8 2.588 4.884 4.032 1.00 0.00 C ATOM 107 CG LYS A 8 3.658 5.901 4.510 1.00 0.00 C ATOM 108 CD LYS A 8 3.717 6.047 5.998 1.00 0.00 C ATOM 109 CE LYS A 8 3.772 7.470 6.480 1.00 0.00 C ATOM 110 NZ LYS A 8 3.752 7.634 7.836 1.00 0.00 N ATOM 0 H LYS A 8 3.686 3.013 2.662 1.00 0.00 H new ATOM 0 HA LYS A 8 3.410 3.612 5.468 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.552 4.882 2.943 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.606 5.200 4.383 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.636 5.587 4.144 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.448 6.874 4.065 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.843 5.562 6.434 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.594 5.516 6.369 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.678 7.933 6.089 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.928 8.012 6.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.794 8.648 8.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.876 7.228 8.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.572 7.151 8.256 1.00 0.00 H new ATOM 124 N GLU A 9 1.560 2.121 5.971 1.00 0.00 N ATOM 125 CA GLU A 9 0.443 1.350 6.503 1.00 0.00 C ATOM 126 C GLU A 9 -0.886 1.980 6.149 1.00 0.00 C ATOM 127 O GLU A 9 -1.127 3.071 6.425 1.00 0.00 O ATOM 128 CB GLU A 9 0.567 1.208 8.019 1.00 0.00 C ATOM 129 CG GLU A 9 -0.180 1.916 8.998 1.00 0.00 C ATOM 130 CD GLU A 9 -1.286 1.163 9.695 1.00 0.00 C ATOM 131 OE1 GLU A 9 -1.991 0.523 8.890 1.00 0.00 O ATOM 132 OE2 GLU A 9 -1.470 1.188 10.897 1.00 0.00 O ATOM 0 H GLU A 9 2.346 2.154 6.621 1.00 0.00 H new ATOM 0 HA GLU A 9 0.479 0.361 6.046 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.395 0.152 8.228 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.613 1.412 8.247 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.514 2.277 9.757 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.616 2.794 8.521 1.00 0.00 H new ATOM 139 N GLY A 10 -1.711 1.226 5.502 1.00 0.00 N ATOM 140 CA GLY A 10 -3.138 1.474 5.311 1.00 0.00 C ATOM 141 C GLY A 10 -3.681 0.749 4.115 1.00 0.00 C ATOM 142 O GLY A 10 -4.596 0.043 4.172 1.00 0.00 O ATOM 0 H GLY A 10 -1.407 0.360 5.057 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.682 1.161 6.202 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.307 2.544 5.193 1.00 0.00 H new ATOM 146 N HIS A 11 -3.077 0.995 3.001 1.00 0.00 N ATOM 147 CA HIS A 11 -3.669 0.880 1.654 1.00 0.00 C ATOM 148 C HIS A 11 -2.769 0.071 0.767 1.00 0.00 C ATOM 149 O HIS A 11 -1.627 0.076 0.912 1.00 0.00 O ATOM 150 CB HIS A 11 -3.917 2.280 1.017 1.00 0.00 C ATOM 151 CG HIS A 11 -2.649 3.070 0.922 1.00 0.00 C ATOM 152 ND1 HIS A 11 -2.253 4.069 1.775 1.00 0.00 N ATOM 153 CD2 HIS A 11 -1.629 2.941 0.027 1.00 0.00 C ATOM 154 CE1 HIS A 11 -0.968 4.328 1.572 1.00 0.00 C ATOM 155 NE2 HIS A 11 -0.586 3.717 0.469 1.00 0.00 N ATOM 0 H HIS A 11 -2.104 1.300 2.973 1.00 0.00 H new ATOM 0 HA HIS A 11 -4.632 0.380 1.754 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.347 2.158 0.023 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.645 2.829 1.614 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -2.851 4.537 2.456 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.639 2.337 -0.868 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.340 4.938 2.205 1.00 0.00 H new ATOM 163 N ILE A 12 -3.358 -0.634 -0.154 1.00 0.00 N ATOM 164 CA ILE A 12 -2.706 -1.518 -1.097 1.00 0.00 C ATOM 165 C ILE A 12 -2.086 -0.724 -2.238 1.00 0.00 C ATOM 166 O ILE A 12 -2.430 0.325 -2.530 1.00 0.00 O ATOM 167 CB ILE A 12 -3.611 -2.688 -1.612 1.00 0.00 C ATOM 168 CG1 ILE A 12 -4.998 -2.177 -2.014 1.00 0.00 C ATOM 169 CG2 ILE A 12 -3.666 -3.890 -0.637 1.00 0.00 C ATOM 170 CD1 ILE A 12 -5.798 -3.117 -2.962 1.00 0.00 C ATOM 0 H ILE A 12 -4.370 -0.611 -0.281 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.906 -2.014 -0.547 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.141 -3.082 -2.513 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.584 -2.014 -1.110 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -4.885 -1.208 -2.500 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.309 -4.666 -1.052 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.662 -4.289 -0.494 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -4.066 -3.562 0.322 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.765 -2.668 -3.188 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.240 -3.262 -3.887 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.950 -4.080 -2.475 1.00 0.00 H new ATOM 182 N ALA A 13 -1.115 -1.332 -2.826 1.00 0.00 N ATOM 183 CA ALA A 13 -0.085 -0.742 -3.681 1.00 0.00 C ATOM 184 C ALA A 13 -0.719 -0.181 -4.949 1.00 0.00 C ATOM 185 O ALA A 13 -0.301 0.732 -5.492 1.00 0.00 O ATOM 186 CB ALA A 13 0.946 -1.829 -4.047 1.00 0.00 C ATOM 0 H ALA A 13 -0.990 -2.340 -2.727 1.00 0.00 H new ATOM 0 HA ALA A 13 0.410 0.070 -3.149 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.718 -1.398 -4.685 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.402 -2.219 -3.137 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.447 -2.639 -4.578 1.00 0.00 H new ATOM 192 N ARG A 14 -1.646 -0.943 -5.435 1.00 0.00 N ATOM 193 CA ARG A 14 -1.876 -1.144 -6.899 1.00 0.00 C ATOM 194 C ARG A 14 -2.457 0.084 -7.499 1.00 0.00 C ATOM 195 O ARG A 14 -2.318 0.359 -8.616 1.00 0.00 O ATOM 196 CB ARG A 14 -2.619 -2.424 -7.171 1.00 0.00 C ATOM 197 CG ARG A 14 -3.964 -2.359 -7.870 1.00 0.00 C ATOM 198 CD ARG A 14 -3.874 -1.928 -9.285 1.00 0.00 C ATOM 199 NE ARG A 14 -4.872 -2.582 -10.132 1.00 0.00 N ATOM 200 CZ ARG A 14 -5.509 -1.945 -11.118 1.00 0.00 C ATOM 201 NH1 ARG A 14 -5.107 -0.756 -11.556 1.00 0.00 N ATOM 202 NH2 ARG A 14 -6.575 -2.518 -11.680 1.00 0.00 N ATOM 0 H ARG A 14 -2.294 -1.468 -4.848 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.925 -1.288 -7.412 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -1.968 -3.062 -7.769 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -2.769 -2.927 -6.216 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.435 -3.341 -7.827 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.613 -1.670 -7.329 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -4.005 -0.847 -9.342 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -2.877 -2.149 -9.666 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.090 -3.564 -9.963 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -4.292 -0.307 -11.137 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.613 -0.293 -12.311 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.894 -3.431 -11.356 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.071 -2.043 -12.434 1.00 0.00 H new ATOM 216 N ASN A 15 -3.078 0.885 -6.682 1.00 0.00 N ATOM 217 CA ASN A 15 -3.570 2.229 -6.958 1.00 0.00 C ATOM 218 C ASN A 15 -3.309 3.222 -5.868 1.00 0.00 C ATOM 219 O ASN A 15 -3.929 4.204 -5.787 1.00 0.00 O ATOM 220 CB ASN A 15 -5.074 2.142 -7.339 1.00 0.00 C ATOM 221 CG ASN A 15 -5.552 3.363 -8.085 1.00 0.00 C ATOM 222 OD1 ASN A 15 -6.591 3.956 -7.745 1.00 0.00 O ATOM 223 ND2 ASN A 15 -4.807 3.761 -9.119 1.00 0.00 N ATOM 0 H ASN A 15 -3.276 0.603 -5.722 1.00 0.00 H new ATOM 0 HA ASN A 15 -2.999 2.623 -7.799 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -5.239 1.257 -7.953 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -5.668 2.017 -6.434 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.084 4.579 -9.662 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -3.961 3.247 -9.366 1.00 0.00 H new ATOM 230 N CYS A 16 -2.391 2.937 -5.023 1.00 0.00 N ATOM 231 CA CYS A 16 -1.723 3.824 -4.069 1.00 0.00 C ATOM 232 C CYS A 16 -1.654 5.241 -4.558 1.00 0.00 C ATOM 233 O CYS A 16 -1.335 5.509 -5.634 1.00 0.00 O ATOM 234 CB CYS A 16 -0.305 3.266 -3.794 1.00 0.00 C ATOM 235 SG CYS A 16 0.769 4.387 -2.895 1.00 0.00 S ATOM 0 H CYS A 16 -2.032 1.985 -4.953 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.305 3.849 -3.148 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.396 2.338 -3.230 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.165 3.016 -4.745 1.00 0.00 H new ATOM 0 HG CYS A 16 1.289 3.767 -1.877 1.00 0.00 H new