USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 99 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 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -0.452 K(o=-0.45,f=-3.4!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.068 USER MOD Single : A 11 ASN : amide:sc= -0.471 K(o=-0.47,f=-4!) USER MOD Single : A 12 MET CE :methyl -171:sc= 0 (180deg=-0.09) USER MOD Single : A 13 SER OG : rot 104:sc= 1.14 USER MOD Single : A 14 ASN :FLIP amide:sc= 0.449 F(o=-0.11,f=0.45) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 54 N CYS A 4 -4.665 1.475 0.758 1.00 0.00 N ATOM 55 CA CYS A 4 -3.648 1.589 -0.274 1.00 0.00 C ATOM 56 C CYS A 4 -2.897 0.249 -0.453 1.00 0.00 C ATOM 57 O CYS A 4 -2.676 -0.156 -1.588 1.00 0.00 O ATOM 58 CB CYS A 4 -2.774 2.813 0.060 1.00 0.00 C ATOM 59 SG CYS A 4 -1.301 2.391 0.981 1.00 0.00 S ATOM 0 HA CYS A 4 -4.077 1.772 -1.259 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.486 3.310 -0.866 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.363 3.527 0.635 1.00 0.00 H new ATOM 64 N CYS A 5 -2.573 -0.494 0.617 1.00 0.00 N ATOM 65 CA CYS A 5 -1.933 -1.818 0.521 1.00 0.00 C ATOM 66 C CYS A 5 -2.652 -2.722 -0.478 1.00 0.00 C ATOM 67 O CYS A 5 -2.007 -3.437 -1.240 1.00 0.00 O ATOM 68 CB CYS A 5 -1.909 -2.521 1.879 1.00 0.00 C ATOM 69 SG CYS A 5 -1.014 -1.631 3.166 1.00 0.00 S ATOM 0 H CYS A 5 -2.747 -0.194 1.576 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.913 -1.642 0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.935 -2.679 2.211 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.459 -3.506 1.756 1.00 0.00 H new ATOM 74 N TYR A 6 -3.982 -2.659 -0.493 1.00 0.00 N ATOM 75 CA TYR A 6 -4.831 -3.509 -1.317 1.00 0.00 C ATOM 76 C TYR A 6 -5.076 -2.881 -2.692 1.00 0.00 C ATOM 77 O TYR A 6 -5.970 -3.291 -3.434 1.00 0.00 O ATOM 78 CB TYR A 6 -6.150 -3.713 -0.565 1.00 0.00 C ATOM 79 CG TYR A 6 -6.008 -4.235 0.858 1.00 0.00 C ATOM 80 CD1 TYR A 6 -5.067 -5.239 1.169 1.00 0.00 C ATOM 81 CD2 TYR A 6 -6.813 -3.698 1.881 1.00 0.00 C ATOM 82 CE1 TYR A 6 -4.964 -5.730 2.483 1.00 0.00 C ATOM 83 CE2 TYR A 6 -6.728 -4.212 3.187 1.00 0.00 C ATOM 84 CZ TYR A 6 -5.849 -5.270 3.469 1.00 0.00 C ATOM 85 OH TYR A 6 -5.845 -5.830 4.712 1.00 0.00 O ATOM 0 H TYR A 6 -4.508 -2.000 0.081 1.00 0.00 H new ATOM 0 HA TYR A 6 -4.343 -4.467 -1.494 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.684 -2.763 -0.535 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.769 -4.409 -1.131 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.424 -5.632 0.396 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -7.496 -2.891 1.662 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.206 -6.458 2.732 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -7.339 -3.793 3.973 1.00 0.00 H new ATOM 0 HH TYR A 6 -6.520 -5.391 5.271 1.00 0.00 H new ATOM 95 N HIS A 7 -4.305 -1.851 -3.033 1.00 0.00 N ATOM 96 CA HIS A 7 -4.300 -1.153 -4.302 1.00 0.00 C ATOM 97 C HIS A 7 -2.823 -1.023 -4.680 1.00 0.00 C ATOM 98 O HIS A 7 -2.216 -0.001 -4.364 1.00 0.00 O ATOM 99 CB HIS A 7 -4.974 0.212 -4.111 1.00 0.00 C ATOM 100 CG HIS A 7 -6.365 0.132 -3.517 1.00 0.00 C ATOM 101 ND1 HIS A 7 -7.212 -0.951 -3.704 1.00 0.00 N ATOM 102 CD2 HIS A 7 -6.985 0.985 -2.639 1.00 0.00 C ATOM 103 CE1 HIS A 7 -8.322 -0.703 -2.992 1.00 0.00 C ATOM 104 NE2 HIS A 7 -8.229 0.465 -2.337 1.00 0.00 N ATOM 0 H HIS A 7 -3.624 -1.461 -2.381 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.847 -1.669 -5.091 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.348 0.828 -3.465 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -5.030 0.717 -5.075 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -7.027 -1.777 -4.273 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.572 1.904 -2.251 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -9.179 -1.358 -2.951 1.00 0.00 H new ATOM 113 N PRO A 8 -2.234 -2.071 -5.285 1.00 0.00 N ATOM 114 CA PRO A 8 -0.798 -2.304 -5.387 1.00 0.00 C ATOM 115 C PRO A 8 0.066 -1.064 -5.580 1.00 0.00 C ATOM 116 O PRO A 8 1.105 -0.929 -4.940 1.00 0.00 O ATOM 117 CB PRO A 8 -0.637 -3.318 -6.514 1.00 0.00 C ATOM 118 CG PRO A 8 -1.872 -4.193 -6.316 1.00 0.00 C ATOM 119 CD PRO A 8 -2.944 -3.197 -5.872 1.00 0.00 C ATOM 0 HA PRO A 8 -0.424 -2.674 -4.432 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.624 -2.842 -7.495 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.288 -3.888 -6.424 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -2.155 -4.704 -7.237 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.702 -4.963 -5.563 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.551 -2.876 -6.718 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.621 -3.651 -5.148 1.00 0.00 H new ATOM 127 N THR A 9 -0.383 -0.151 -6.435 1.00 0.00 N ATOM 128 CA THR A 9 0.250 1.119 -6.716 1.00 0.00 C ATOM 129 C THR A 9 0.653 1.907 -5.463 1.00 0.00 C ATOM 130 O THR A 9 1.715 2.523 -5.465 1.00 0.00 O ATOM 131 CB THR A 9 -0.719 1.929 -7.582 1.00 0.00 C ATOM 132 OG1 THR A 9 -1.271 1.079 -8.569 1.00 0.00 O ATOM 133 CG2 THR A 9 -0.023 3.124 -8.231 1.00 0.00 C ATOM 0 H THR A 9 -1.239 -0.289 -6.973 1.00 0.00 H new ATOM 0 HA THR A 9 1.190 0.927 -7.234 1.00 0.00 H new ATOM 0 HB THR A 9 -1.513 2.324 -6.949 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.894 1.588 -9.128 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.740 3.677 -8.838 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.376 3.778 -7.456 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.792 2.771 -8.863 1.00 0.00 H new ATOM 141 N CYS A 10 -0.149 1.893 -4.389 1.00 0.00 N ATOM 142 CA CYS A 10 0.295 2.446 -3.107 1.00 0.00 C ATOM 143 C CYS A 10 1.645 1.872 -2.717 1.00 0.00 C ATOM 144 O CYS A 10 2.541 2.540 -2.227 1.00 0.00 O ATOM 145 CB CYS A 10 -0.618 2.049 -1.973 1.00 0.00 C ATOM 146 SG CYS A 10 -0.002 2.883 -0.464 1.00 0.00 S ATOM 0 H CYS A 10 -1.094 1.510 -4.383 1.00 0.00 H new ATOM 0 HA CYS A 10 0.315 3.527 -3.248 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.645 2.346 -2.184 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.619 0.967 -1.841 1.00 0.00 H new ATOM 151 N ASN A 11 1.638 0.553 -2.754 1.00 0.00 N ATOM 152 CA ASN A 11 2.339 -0.332 -1.880 1.00 0.00 C ATOM 153 C ASN A 11 3.693 -0.680 -2.456 1.00 0.00 C ATOM 154 O ASN A 11 4.713 -0.558 -1.774 1.00 0.00 O ATOM 155 CB ASN A 11 1.319 -1.426 -1.553 1.00 0.00 C ATOM 156 CG ASN A 11 1.764 -2.805 -1.137 1.00 0.00 C ATOM 157 OD1 ASN A 11 2.938 -3.138 -1.063 1.00 0.00 O ATOM 158 ND2 ASN A 11 0.748 -3.594 -0.802 1.00 0.00 N ATOM 0 H ASN A 11 1.097 0.046 -3.454 1.00 0.00 H new ATOM 0 HA ASN A 11 2.662 0.068 -0.919 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.684 -1.042 -0.755 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.687 -1.547 -2.433 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.927 -4.538 -0.460 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.210 -3.255 -0.887 1.00 0.00 H new ATOM 165 N MET A 12 3.690 -0.885 -3.769 1.00 0.00 N ATOM 166 CA MET A 12 4.878 -0.733 -4.594 1.00 0.00 C ATOM 167 C MET A 12 5.577 0.598 -4.272 1.00 0.00 C ATOM 168 O MET A 12 6.795 0.658 -4.132 1.00 0.00 O ATOM 169 CB MET A 12 4.506 -0.877 -6.083 1.00 0.00 C ATOM 170 CG MET A 12 3.877 0.364 -6.705 1.00 0.00 C ATOM 171 SD MET A 12 3.463 0.191 -8.465 1.00 0.00 S ATOM 172 CE MET A 12 5.118 0.197 -9.205 1.00 0.00 C ATOM 0 H MET A 12 2.859 -1.162 -4.291 1.00 0.00 H new ATOM 0 HA MET A 12 5.593 -1.524 -4.370 1.00 0.00 H new ATOM 0 HB2 MET A 12 5.404 -1.133 -6.645 1.00 0.00 H new ATOM 0 HB3 MET A 12 3.814 -1.712 -6.191 1.00 0.00 H new ATOM 0 HG2 MET A 12 2.970 0.613 -6.153 1.00 0.00 H new ATOM 0 HG3 MET A 12 4.563 1.203 -6.586 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.031 0.259 -10.290 1.00 0.00 H new ATOM 0 HE2 MET A 12 5.678 1.056 -8.836 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.641 -0.721 -8.935 1.00 0.00 H new ATOM 182 N SER A 13 4.779 1.660 -4.129 1.00 0.00 N ATOM 183 CA SER A 13 5.240 3.021 -3.896 1.00 0.00 C ATOM 184 C SER A 13 5.562 3.295 -2.424 1.00 0.00 C ATOM 185 O SER A 13 6.138 4.339 -2.124 1.00 0.00 O ATOM 186 CB SER A 13 4.185 4.019 -4.413 1.00 0.00 C ATOM 187 OG SER A 13 4.039 3.875 -5.811 1.00 0.00 O ATOM 0 H SER A 13 3.763 1.588 -4.175 1.00 0.00 H new ATOM 0 HA SER A 13 6.173 3.149 -4.445 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.230 3.843 -3.918 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.486 5.039 -4.172 1.00 0.00 H new ATOM 0 HG SER A 13 3.207 3.395 -6.005 1.00 0.00 H new ATOM 193 N ASN A 14 5.184 2.414 -1.489 1.00 0.00 N ATOM 194 CA ASN A 14 5.198 2.694 -0.067 1.00 0.00 C ATOM 195 C ASN A 14 5.435 1.435 0.767 1.00 0.00 C ATOM 196 O ASN A 14 4.558 1.003 1.526 1.00 0.00 O ATOM 197 CB ASN A 14 3.885 3.325 0.426 1.00 0.00 C ATOM 198 CG ASN A 14 3.449 4.695 -0.090 1.00 0.00 C ATOM 199 OD1 ASN A 14 4.372 5.534 -0.527 1.00 0.00 O flip ATOM 200 ND2 ASN A 14 2.271 5.033 -0.040 1.00 0.00 N flip ATOM 0 H ASN A 14 4.856 1.475 -1.714 1.00 0.00 H new ATOM 0 HA ASN A 14 6.020 3.398 0.066 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.083 2.623 0.197 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.947 3.394 1.512 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.566 4.378 0.299 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.996 5.969 -0.337 1.00 0.00 H new ATOM 207 N PRO A 15 6.668 0.923 0.720 1.00 0.00 N ATOM 208 CA PRO A 15 7.229 0.005 1.696 1.00 0.00 C ATOM 209 C PRO A 15 6.791 0.345 3.118 1.00 0.00 C ATOM 210 O PRO A 15 6.408 -0.535 3.881 1.00 0.00 O ATOM 211 CB PRO A 15 8.742 0.133 1.520 1.00 0.00 C ATOM 212 CG PRO A 15 8.882 0.460 0.030 1.00 0.00 C ATOM 213 CD PRO A 15 7.684 1.379 -0.199 1.00 0.00 C ATOM 0 HA PRO A 15 6.884 -1.017 1.538 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.157 0.921 2.148 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.260 -0.790 1.782 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.827 0.956 -0.193 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.837 -0.434 -0.591 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.946 2.420 -0.010 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.336 1.320 -1.230 1.00 0.00 H new ATOM 221 N GLN A 16 6.813 1.649 3.419 1.00 0.00 N ATOM 222 CA GLN A 16 6.333 2.284 4.635 1.00 0.00 C ATOM 223 C GLN A 16 5.198 1.522 5.314 1.00 0.00 C ATOM 224 O GLN A 16 5.299 1.178 6.489 1.00 0.00 O ATOM 225 CB GLN A 16 5.932 3.728 4.296 1.00 0.00 C ATOM 226 CG GLN A 16 5.276 4.474 5.465 1.00 0.00 C ATOM 227 CD GLN A 16 5.017 5.933 5.107 1.00 0.00 C ATOM 228 OE1 GLN A 16 5.698 6.830 5.590 1.00 0.00 O ATOM 229 NE2 GLN A 16 4.033 6.184 4.249 1.00 0.00 N ATOM 0 H GLN A 16 7.197 2.331 2.765 1.00 0.00 H new ATOM 0 HA GLN A 16 7.140 2.280 5.368 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.818 4.277 3.977 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.243 3.716 3.451 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.336 3.989 5.729 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.920 4.420 6.343 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.484 5.416 3.864 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.827 7.145 3.976 1.00 0.00 H new ATOM 238 N ILE A 17 4.114 1.287 4.576 1.00 0.00 N ATOM 239 CA ILE A 17 2.993 0.509 5.086 1.00 0.00 C ATOM 240 C ILE A 17 3.151 -0.967 4.799 1.00 0.00 C ATOM 241 O ILE A 17 2.825 -1.824 5.625 1.00 0.00 O ATOM 242 CB ILE A 17 1.627 0.992 4.574 1.00 0.00 C ATOM 243 CG1 ILE A 17 1.591 1.500 3.130 1.00 0.00 C ATOM 244 CG2 ILE A 17 1.030 2.010 5.542 1.00 0.00 C ATOM 245 CD1 ILE A 17 1.826 3.003 2.989 1.00 0.00 C ATOM 0 H ILE A 17 3.991 1.626 3.622 1.00 0.00 H new ATOM 0 HA ILE A 17 3.011 0.667 6.164 1.00 0.00 H new ATOM 0 HB ILE A 17 1.006 0.096 4.542 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.347 0.970 2.551 1.00 0.00 H new ATOM 0 HG13 ILE A 17 0.623 1.252 2.694 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.062 2.344 5.168 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.901 1.549 6.521 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.700 2.865 5.630 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.785 3.281 1.936 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.056 3.545 3.538 1.00 0.00 H new ATOM 0 HD13 ILE A 17 2.806 3.258 3.393 1.00 0.00 H new ATOM 257 N CYS A 18 3.456 -1.193 3.538 1.00 0.00 N ATOM 258 CA CYS A 18 3.214 -2.425 2.817 1.00 0.00 C ATOM 259 C CYS A 18 4.233 -2.633 1.699 1.00 0.00 C ATOM 260 O CYS A 18 4.817 -3.703 1.574 1.00 0.00 O ATOM 261 CB CYS A 18 1.773 -2.382 2.297 1.00 0.00 C ATOM 262 SG CYS A 18 0.560 -2.844 3.546 1.00 0.00 S ATOM 0 H CYS A 18 3.904 -0.484 2.958 1.00 0.00 H new ATOM 0 HA CYS A 18 3.336 -3.282 3.479 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.552 -1.377 1.938 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.681 -3.053 1.443 1.00 0.00 H new