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 77:sc= -0.472 USER MOD Set 1.2: A 6 CYS SG : rot -73:sc= 0.166 USER MOD Set 1.3: A 11 HIS : no HE2:sc= -0.378 K(o=-0.39,f=-2.3) USER MOD Set 1.4: A 16 CYS SG : rot 79:sc= 0.291 USER MOD Single : A 5 ASN : amide:sc= -0.0423 K(o=-0.042,f=-1) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.503 X(o=-0.5,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 3 1.386 -1.265 2.361 1.00 0.00 N ATOM 42 CA CYS A 3 1.571 -0.903 0.940 1.00 0.00 C ATOM 43 C CYS A 3 2.889 -1.391 0.434 1.00 0.00 C ATOM 44 O CYS A 3 3.887 -0.921 0.770 1.00 0.00 O ATOM 45 CB CYS A 3 1.407 0.615 0.786 1.00 0.00 C ATOM 46 SG CYS A 3 1.280 1.192 -0.922 1.00 0.00 S ATOM 0 HA CYS A 3 0.811 -1.391 0.330 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.514 0.927 1.328 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.256 1.108 1.260 1.00 0.00 H new ATOM 0 HG CYS A 3 0.087 0.946 -1.376 1.00 0.00 H new ATOM 51 N PHE A 4 2.847 -2.372 -0.390 1.00 0.00 N ATOM 52 CA PHE A 4 3.939 -2.971 -1.153 1.00 0.00 C ATOM 53 C PHE A 4 4.977 -1.981 -1.575 1.00 0.00 C ATOM 54 O PHE A 4 6.104 -2.112 -1.325 1.00 0.00 O ATOM 55 CB PHE A 4 3.400 -3.749 -2.397 1.00 0.00 C ATOM 56 CG PHE A 4 4.149 -5.029 -2.626 1.00 0.00 C ATOM 57 CD1 PHE A 4 3.926 -6.191 -1.888 1.00 0.00 C ATOM 58 CD2 PHE A 4 5.113 -5.035 -3.638 1.00 0.00 C ATOM 59 CE1 PHE A 4 4.679 -7.344 -2.131 1.00 0.00 C ATOM 60 CE2 PHE A 4 5.860 -6.171 -3.905 1.00 0.00 C ATOM 61 CZ PHE A 4 5.659 -7.320 -3.137 1.00 0.00 C ATOM 0 H PHE A 4 1.963 -2.843 -0.585 1.00 0.00 H new ATOM 0 HA PHE A 4 4.425 -3.672 -0.475 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.341 -3.968 -2.257 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.481 -3.118 -3.282 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.165 -6.201 -1.122 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.278 -4.141 -4.221 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.509 -8.241 -1.553 1.00 0.00 H new ATOM 0 HE2 PHE A 4 6.591 -6.168 -4.700 1.00 0.00 H new ATOM 0 HZ PHE A 4 6.262 -8.197 -3.318 1.00 0.00 H new ATOM 71 N ASN A 5 4.542 -0.969 -2.238 1.00 0.00 N ATOM 72 CA ASN A 5 5.355 0.071 -2.896 1.00 0.00 C ATOM 73 C ASN A 5 5.980 0.947 -1.866 1.00 0.00 C ATOM 74 O ASN A 5 7.125 1.071 -1.753 1.00 0.00 O ATOM 75 CB ASN A 5 4.535 0.766 -3.988 1.00 0.00 C ATOM 76 CG ASN A 5 5.364 1.673 -4.872 1.00 0.00 C ATOM 77 OD1 ASN A 5 6.547 1.398 -5.133 1.00 0.00 O ATOM 78 ND2 ASN A 5 4.756 2.760 -5.346 1.00 0.00 N ATOM 0 H ASN A 5 3.543 -0.807 -2.362 1.00 0.00 H new ATOM 0 HA ASN A 5 6.201 -0.356 -3.435 1.00 0.00 H new ATOM 0 HB2 ASN A 5 4.052 0.010 -4.607 1.00 0.00 H new ATOM 0 HB3 ASN A 5 3.742 1.350 -3.521 1.00 0.00 H new ATOM 0 HD21 ASN A 5 5.264 3.406 -5.950 1.00 0.00 H new ATOM 0 HD22 ASN A 5 3.782 2.946 -5.105 1.00 0.00 H new ATOM 85 N CYS A 6 5.160 1.612 -1.085 1.00 0.00 N ATOM 86 CA CYS A 6 5.444 2.869 -0.405 1.00 0.00 C ATOM 87 C CYS A 6 5.644 2.796 1.062 1.00 0.00 C ATOM 88 O CYS A 6 5.981 3.745 1.649 1.00 0.00 O ATOM 89 CB CYS A 6 4.482 3.986 -0.838 1.00 0.00 C ATOM 90 SG CYS A 6 3.037 4.222 0.192 1.00 0.00 S ATOM 0 H CYS A 6 4.217 1.274 -0.891 1.00 0.00 H new ATOM 0 HA CYS A 6 6.441 3.138 -0.755 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.037 4.924 -0.871 1.00 0.00 H new ATOM 0 HB3 CYS A 6 4.149 3.777 -1.855 1.00 0.00 H new ATOM 0 HG CYS A 6 2.199 3.248 -0.006 1.00 0.00 H new ATOM 95 N GLY A 7 5.448 1.673 1.657 1.00 0.00 N ATOM 96 CA GLY A 7 5.718 1.350 3.060 1.00 0.00 C ATOM 97 C GLY A 7 4.538 1.590 3.954 1.00 0.00 C ATOM 98 O GLY A 7 4.349 0.986 4.924 1.00 0.00 O ATOM 0 H GLY A 7 5.063 0.873 1.154 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.017 0.305 3.135 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.559 1.948 3.409 1.00 0.00 H new ATOM 102 N LYS A 8 3.740 2.553 3.596 1.00 0.00 N ATOM 103 CA LYS A 8 2.838 3.304 4.468 1.00 0.00 C ATOM 104 C LYS A 8 1.592 2.533 4.808 1.00 0.00 C ATOM 105 O LYS A 8 1.018 1.886 4.054 1.00 0.00 O ATOM 106 CB LYS A 8 2.521 4.700 3.971 1.00 0.00 C ATOM 107 CG LYS A 8 3.541 5.753 4.479 1.00 0.00 C ATOM 108 CD LYS A 8 3.547 5.891 5.972 1.00 0.00 C ATOM 109 CE LYS A 8 2.183 6.048 6.576 1.00 0.00 C ATOM 110 NZ LYS A 8 1.578 7.255 6.360 1.00 0.00 N ATOM 0 H LYS A 8 3.687 2.867 2.627 1.00 0.00 H new ATOM 0 HA LYS A 8 3.396 3.443 5.394 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.513 4.702 2.881 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.520 4.981 4.298 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.540 5.476 4.141 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.310 6.720 4.031 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.026 5.013 6.406 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.155 6.754 6.244 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.538 5.263 6.182 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.260 5.888 7.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.644 7.262 6.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.165 8.014 6.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.465 7.409 5.338 1.00 0.00 H new ATOM 124 N GLU A 9 1.210 2.632 6.051 1.00 0.00 N ATOM 125 CA GLU A 9 0.341 1.698 6.780 1.00 0.00 C ATOM 126 C GLU A 9 -1.100 2.090 6.654 1.00 0.00 C ATOM 127 O GLU A 9 -1.625 2.789 7.411 1.00 0.00 O ATOM 128 CB GLU A 9 0.835 1.656 8.230 1.00 0.00 C ATOM 129 CG GLU A 9 0.423 2.503 9.285 1.00 0.00 C ATOM 130 CD GLU A 9 0.572 3.982 9.091 1.00 0.00 C ATOM 131 OE1 GLU A 9 -0.238 4.688 8.517 1.00 0.00 O ATOM 132 OE2 GLU A 9 1.631 4.418 9.595 1.00 0.00 O ATOM 0 H GLU A 9 1.507 3.413 6.636 1.00 0.00 H new ATOM 0 HA GLU A 9 0.396 0.695 6.358 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.637 0.642 8.576 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.918 1.767 8.172 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.627 2.296 9.490 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.983 2.224 10.177 1.00 0.00 H new ATOM 139 N GLY A 10 -1.726 1.604 5.626 1.00 0.00 N ATOM 140 CA GLY A 10 -2.984 2.107 5.067 1.00 0.00 C ATOM 141 C GLY A 10 -3.579 1.165 4.062 1.00 0.00 C ATOM 142 O GLY A 10 -4.551 0.567 4.252 1.00 0.00 O ATOM 0 H GLY A 10 -1.368 0.799 5.112 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.698 2.271 5.874 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.808 3.074 4.595 1.00 0.00 H new ATOM 146 N HIS A 11 -2.961 1.103 2.927 1.00 0.00 N ATOM 147 CA HIS A 11 -3.577 0.814 1.616 1.00 0.00 C ATOM 148 C HIS A 11 -2.700 -0.083 0.798 1.00 0.00 C ATOM 149 O HIS A 11 -1.576 -0.205 1.030 1.00 0.00 O ATOM 150 CB HIS A 11 -3.846 2.146 0.841 1.00 0.00 C ATOM 151 CG HIS A 11 -2.595 2.959 0.715 1.00 0.00 C ATOM 152 ND1 HIS A 11 -2.237 4.026 1.505 1.00 0.00 N ATOM 153 CD2 HIS A 11 -1.552 2.796 -0.149 1.00 0.00 C ATOM 154 CE1 HIS A 11 -0.939 4.257 1.350 1.00 0.00 C ATOM 155 NE2 HIS A 11 -0.525 3.602 0.283 1.00 0.00 N ATOM 0 H HIS A 11 -1.955 1.257 2.856 1.00 0.00 H new ATOM 0 HA HIS A 11 -4.524 0.303 1.792 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -4.238 1.920 -0.151 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.609 2.725 1.361 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -2.866 4.553 2.111 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.536 2.151 -1.015 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -0.326 4.876 1.989 1.00 0.00 H new ATOM 163 N ILE A 12 -3.276 -0.717 -0.184 1.00 0.00 N ATOM 164 CA ILE A 12 -2.628 -1.558 -1.170 1.00 0.00 C ATOM 165 C ILE A 12 -2.003 -0.731 -2.279 1.00 0.00 C ATOM 166 O ILE A 12 -2.314 0.347 -2.506 1.00 0.00 O ATOM 167 CB ILE A 12 -3.548 -2.705 -1.725 1.00 0.00 C ATOM 168 CG1 ILE A 12 -4.935 -2.178 -2.101 1.00 0.00 C ATOM 169 CG2 ILE A 12 -3.600 -3.941 -0.793 1.00 0.00 C ATOM 170 CD1 ILE A 12 -5.757 -3.112 -3.040 1.00 0.00 C ATOM 0 H ILE A 12 -4.283 -0.660 -0.333 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.822 -2.072 -0.646 1.00 0.00 H new ATOM 0 HB ILE A 12 -3.088 -3.064 -2.646 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -5.505 -2.012 -1.187 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -4.821 -1.208 -2.586 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -4.251 -4.699 -1.230 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.596 -4.349 -0.674 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.990 -3.646 0.181 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -6.724 -2.656 -3.251 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -5.214 -3.259 -3.973 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.909 -4.075 -2.553 1.00 0.00 H new ATOM 182 N ALA A 13 -1.070 -1.334 -2.933 1.00 0.00 N ATOM 183 CA ALA A 13 -0.064 -0.743 -3.810 1.00 0.00 C ATOM 184 C ALA A 13 -0.721 -0.193 -5.079 1.00 0.00 C ATOM 185 O ALA A 13 -0.295 0.712 -5.626 1.00 0.00 O ATOM 186 CB ALA A 13 0.973 -1.820 -4.190 1.00 0.00 C ATOM 0 H ALA A 13 -0.965 -2.347 -2.876 1.00 0.00 H new ATOM 0 HA ALA A 13 0.428 0.077 -3.287 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.727 -1.384 -4.845 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.452 -2.199 -3.287 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.474 -2.640 -4.707 1.00 0.00 H new ATOM 192 N ARG A 14 -1.632 -0.973 -5.553 1.00 0.00 N ATOM 193 CA ARG A 14 -1.887 -1.151 -7.015 1.00 0.00 C ATOM 194 C ARG A 14 -2.378 0.137 -7.592 1.00 0.00 C ATOM 195 O ARG A 14 -2.192 0.443 -8.686 1.00 0.00 O ATOM 196 CB ARG A 14 -2.838 -2.309 -7.262 1.00 0.00 C ATOM 197 CG ARG A 14 -2.786 -2.915 -8.659 1.00 0.00 C ATOM 198 CD ARG A 14 -3.062 -4.380 -8.635 1.00 0.00 C ATOM 199 NE ARG A 14 -3.817 -4.778 -7.456 1.00 0.00 N ATOM 200 CZ ARG A 14 -5.151 -4.817 -7.417 1.00 0.00 C ATOM 201 NH1 ARG A 14 -5.890 -4.326 -8.408 1.00 0.00 N ATOM 202 NH2 ARG A 14 -5.757 -5.360 -6.361 1.00 0.00 N ATOM 0 H ARG A 14 -2.249 -1.529 -4.962 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.958 -1.410 -7.523 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.623 -3.094 -6.537 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -3.855 -1.968 -7.071 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.515 -2.418 -9.299 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.804 -2.737 -9.097 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -3.617 -4.658 -9.531 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -2.119 -4.926 -8.662 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.301 -5.041 -6.617 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -5.439 -3.908 -9.222 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -6.908 -4.368 -8.354 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.202 -5.740 -5.594 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -6.776 -5.395 -6.320 1.00 0.00 H new ATOM 216 N ASN A 15 -3.033 0.891 -6.769 1.00 0.00 N ATOM 217 CA ASN A 15 -3.574 2.239 -7.041 1.00 0.00 C ATOM 218 C ASN A 15 -3.443 3.153 -5.849 1.00 0.00 C ATOM 219 O ASN A 15 -4.132 4.064 -5.660 1.00 0.00 O ATOM 220 CB ASN A 15 -4.949 2.112 -7.662 1.00 0.00 C ATOM 221 CG ASN A 15 -6.114 2.445 -6.736 1.00 0.00 C ATOM 222 OD1 ASN A 15 -6.525 3.607 -6.636 1.00 0.00 O ATOM 223 ND2 ASN A 15 -6.638 1.423 -6.065 1.00 0.00 N ATOM 0 H ASN A 15 -3.233 0.586 -5.816 1.00 0.00 H new ATOM 0 HA ASN A 15 -2.971 2.755 -7.788 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.999 2.767 -8.532 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -5.074 1.091 -8.024 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -7.420 1.578 -5.429 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -6.258 0.484 -6.187 1.00 0.00 H new ATOM 230 N CYS A 16 -2.434 2.922 -5.081 1.00 0.00 N ATOM 231 CA CYS A 16 -1.788 3.823 -4.120 1.00 0.00 C ATOM 232 C CYS A 16 -1.849 5.253 -4.565 1.00 0.00 C ATOM 233 O CYS A 16 -1.835 5.552 -5.677 1.00 0.00 O ATOM 234 CB CYS A 16 -0.333 3.348 -3.902 1.00 0.00 C ATOM 235 SG CYS A 16 0.676 4.458 -2.920 1.00 0.00 S ATOM 0 H CYS A 16 -1.976 2.011 -5.093 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.326 3.785 -3.173 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.352 2.372 -3.418 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.140 3.212 -4.874 1.00 0.00 H new ATOM 0 HG CYS A 16 0.403 4.293 -1.660 1.00 0.00 H new