USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=5 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 Set 1.1: A 14 ASN : amide:sc= 1.78 K(o=2.6,f=0.42) USER MOD Set 1.2: A 16 GLN : amide:sc= 0.869 K(o=2.6,f=0.42) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -0.447 K(o=-0.45,f=-3.3!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.126 USER MOD Single : A 11 ASN : amide:sc= -2.75 K(o=-2.7,f=-3.3!) USER MOD Single : A 12 MET CE :methyl 175:sc= 0 (180deg=-0.0131) USER MOD Single : A 13 SER OG : rot 88:sc= 1 USER MOD ----------------------------------------------------------------- ATOM 54 N CYS A 4 -4.650 1.482 0.664 1.00 0.00 N ATOM 55 CA CYS A 4 -3.782 1.546 -0.498 1.00 0.00 C ATOM 56 C CYS A 4 -2.821 0.337 -0.537 1.00 0.00 C ATOM 57 O CYS A 4 -2.489 -0.118 -1.626 1.00 0.00 O ATOM 58 CB CYS A 4 -3.150 2.946 -0.515 1.00 0.00 C ATOM 59 SG CYS A 4 -1.675 3.051 0.473 1.00 0.00 S ATOM 0 HA CYS A 4 -4.319 1.441 -1.441 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.913 3.220 -1.543 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.877 3.672 -0.151 1.00 0.00 H new ATOM 64 N CYS A 5 -2.448 -0.284 0.593 1.00 0.00 N ATOM 65 CA CYS A 5 -1.656 -1.527 0.558 1.00 0.00 C ATOM 66 C CYS A 5 -2.383 -2.626 -0.223 1.00 0.00 C ATOM 67 O CYS A 5 -1.732 -3.443 -0.864 1.00 0.00 O ATOM 68 CB CYS A 5 -1.197 -1.998 1.940 1.00 0.00 C ATOM 69 SG CYS A 5 -0.826 -3.727 2.325 1.00 0.00 S ATOM 0 H CYS A 5 -2.677 0.047 1.530 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.737 -1.292 0.020 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.297 -1.430 2.176 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.967 -1.684 2.644 1.00 0.00 H new ATOM 74 N TYR A 6 -3.717 -2.601 -0.264 1.00 0.00 N ATOM 75 CA TYR A 6 -4.505 -3.554 -1.042 1.00 0.00 C ATOM 76 C TYR A 6 -4.741 -3.059 -2.473 1.00 0.00 C ATOM 77 O TYR A 6 -5.586 -3.588 -3.197 1.00 0.00 O ATOM 78 CB TYR A 6 -5.838 -3.775 -0.324 1.00 0.00 C ATOM 79 CG TYR A 6 -5.699 -4.224 1.120 1.00 0.00 C ATOM 80 CD1 TYR A 6 -4.868 -5.313 1.448 1.00 0.00 C ATOM 81 CD2 TYR A 6 -6.369 -3.526 2.141 1.00 0.00 C ATOM 82 CE1 TYR A 6 -4.732 -5.721 2.786 1.00 0.00 C ATOM 83 CE2 TYR A 6 -6.252 -3.951 3.476 1.00 0.00 C ATOM 84 CZ TYR A 6 -5.470 -5.075 3.790 1.00 0.00 C ATOM 85 OH TYR A 6 -5.417 -5.526 5.076 1.00 0.00 O ATOM 0 H TYR A 6 -4.280 -1.918 0.243 1.00 0.00 H new ATOM 0 HA TYR A 6 -3.956 -4.493 -1.119 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.411 -2.848 -0.351 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.414 -4.522 -0.871 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.334 -5.836 0.669 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -6.973 -2.664 1.899 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.062 -6.529 3.041 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -6.764 -3.413 4.260 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.986 -4.965 5.643 1.00 0.00 H new ATOM 95 N HIS A 7 -4.028 -2.014 -2.889 1.00 0.00 N ATOM 96 CA HIS A 7 -4.051 -1.429 -4.218 1.00 0.00 C ATOM 97 C HIS A 7 -2.585 -1.235 -4.617 1.00 0.00 C ATOM 98 O HIS A 7 -2.067 -0.126 -4.476 1.00 0.00 O ATOM 99 CB HIS A 7 -4.814 -0.101 -4.167 1.00 0.00 C ATOM 100 CG HIS A 7 -6.209 -0.218 -3.584 1.00 0.00 C ATOM 101 ND1 HIS A 7 -6.975 -1.372 -3.672 1.00 0.00 N ATOM 102 CD2 HIS A 7 -6.908 0.674 -2.810 1.00 0.00 C ATOM 103 CE1 HIS A 7 -8.112 -1.136 -2.998 1.00 0.00 C ATOM 104 NE2 HIS A 7 -8.115 0.096 -2.465 1.00 0.00 N ATOM 0 H HIS A 7 -3.382 -1.528 -2.267 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.557 -2.058 -4.951 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.242 0.613 -3.575 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.885 0.305 -5.176 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.723 -2.234 -4.156 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.572 1.659 -2.520 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.920 -1.846 -2.898 1.00 0.00 H new ATOM 113 N PRO A 8 -1.917 -2.319 -5.051 1.00 0.00 N ATOM 114 CA PRO A 8 -0.471 -2.480 -5.092 1.00 0.00 C ATOM 115 C PRO A 8 0.317 -1.205 -5.351 1.00 0.00 C ATOM 116 O PRO A 8 1.184 -0.850 -4.557 1.00 0.00 O ATOM 117 CB PRO A 8 -0.216 -3.577 -6.118 1.00 0.00 C ATOM 118 CG PRO A 8 -1.410 -4.501 -5.887 1.00 0.00 C ATOM 119 CD PRO A 8 -2.545 -3.548 -5.512 1.00 0.00 C ATOM 0 HA PRO A 8 -0.098 -2.757 -4.106 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.191 -3.188 -7.136 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.733 -4.085 -5.947 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.650 -5.075 -6.782 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.212 -5.219 -5.091 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.190 -3.356 -6.370 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.172 -3.980 -4.732 1.00 0.00 H new ATOM 127 N THR A 9 -0.032 -0.504 -6.428 1.00 0.00 N ATOM 128 CA THR A 9 0.450 0.808 -6.817 1.00 0.00 C ATOM 129 C THR A 9 0.846 1.687 -5.626 1.00 0.00 C ATOM 130 O THR A 9 1.969 2.197 -5.590 1.00 0.00 O ATOM 131 CB THR A 9 -0.662 1.465 -7.644 1.00 0.00 C ATOM 132 OG1 THR A 9 -1.198 0.494 -8.526 1.00 0.00 O ATOM 133 CG2 THR A 9 -0.129 2.663 -8.429 1.00 0.00 C ATOM 0 H THR A 9 -0.709 -0.871 -7.097 1.00 0.00 H new ATOM 0 HA THR A 9 1.366 0.696 -7.397 1.00 0.00 H new ATOM 0 HB THR A 9 -1.440 1.834 -6.976 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.912 0.898 -9.062 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.939 3.109 -9.006 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.273 3.402 -7.736 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.660 2.333 -9.105 1.00 0.00 H new ATOM 141 N CYS A 10 -0.063 1.847 -4.651 1.00 0.00 N ATOM 142 CA CYS A 10 0.198 2.626 -3.443 1.00 0.00 C ATOM 143 C CYS A 10 1.549 2.287 -2.846 1.00 0.00 C ATOM 144 O CYS A 10 2.302 3.145 -2.407 1.00 0.00 O ATOM 145 CB CYS A 10 -0.790 2.351 -2.349 1.00 0.00 C ATOM 146 SG CYS A 10 -0.452 3.579 -1.026 1.00 0.00 S ATOM 0 H CYS A 10 -0.997 1.438 -4.683 1.00 0.00 H new ATOM 0 HA CYS A 10 0.138 3.664 -3.770 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.812 2.446 -2.716 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.680 1.334 -1.973 1.00 0.00 H new ATOM 151 N ASN A 11 1.692 0.985 -2.647 1.00 0.00 N ATOM 152 CA ASN A 11 2.609 0.341 -1.765 1.00 0.00 C ATOM 153 C ASN A 11 3.904 -0.043 -2.444 1.00 0.00 C ATOM 154 O ASN A 11 4.975 0.061 -1.859 1.00 0.00 O ATOM 155 CB ASN A 11 1.831 -0.738 -1.036 1.00 0.00 C ATOM 156 CG ASN A 11 1.953 -2.165 -1.522 1.00 0.00 C ATOM 157 OD1 ASN A 11 3.029 -2.669 -1.819 1.00 0.00 O ATOM 158 ND2 ASN A 11 0.827 -2.858 -1.468 1.00 0.00 N ATOM 0 H ASN A 11 1.114 0.310 -3.148 1.00 0.00 H new ATOM 0 HA ASN A 11 2.999 1.011 -0.999 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.135 -0.717 0.011 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.776 -0.466 -1.068 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.832 -3.856 -1.679 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.046 -2.394 -1.216 1.00 0.00 H new ATOM 165 N MET A 12 3.818 -0.311 -3.737 1.00 0.00 N ATOM 166 CA MET A 12 4.967 -0.168 -4.615 1.00 0.00 C ATOM 167 C MET A 12 5.560 1.226 -4.426 1.00 0.00 C ATOM 168 O MET A 12 6.760 1.392 -4.228 1.00 0.00 O ATOM 169 CB MET A 12 4.545 -0.415 -6.064 1.00 0.00 C ATOM 170 CG MET A 12 4.040 -1.849 -6.198 1.00 0.00 C ATOM 171 SD MET A 12 3.647 -2.337 -7.897 1.00 0.00 S ATOM 172 CE MET A 12 3.558 -4.134 -7.686 1.00 0.00 C ATOM 0 H MET A 12 2.966 -0.628 -4.201 1.00 0.00 H new ATOM 0 HA MET A 12 5.732 -0.904 -4.368 1.00 0.00 H new ATOM 0 HB2 MET A 12 3.764 0.288 -6.353 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.388 -0.249 -6.735 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.795 -2.528 -5.802 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.149 -1.968 -5.581 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.236 -4.595 -8.620 1.00 0.00 H new ATOM 0 HE2 MET A 12 4.541 -4.517 -7.412 1.00 0.00 H new ATOM 0 HE3 MET A 12 2.843 -4.373 -6.898 1.00 0.00 H new ATOM 182 N SER A 13 4.676 2.221 -4.409 1.00 0.00 N ATOM 183 CA SER A 13 5.018 3.605 -4.132 1.00 0.00 C ATOM 184 C SER A 13 5.280 3.885 -2.635 1.00 0.00 C ATOM 185 O SER A 13 5.712 4.985 -2.304 1.00 0.00 O ATOM 186 CB SER A 13 3.899 4.491 -4.709 1.00 0.00 C ATOM 187 OG SER A 13 3.750 4.236 -6.092 1.00 0.00 O ATOM 0 H SER A 13 3.683 2.080 -4.592 1.00 0.00 H new ATOM 0 HA SER A 13 5.967 3.840 -4.615 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.961 4.292 -4.190 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.136 5.543 -4.547 1.00 0.00 H new ATOM 0 HG SER A 13 3.121 3.496 -6.222 1.00 0.00 H new ATOM 193 N ASN A 14 4.969 2.950 -1.721 1.00 0.00 N ATOM 194 CA ASN A 14 5.111 3.091 -0.279 1.00 0.00 C ATOM 195 C ASN A 14 5.300 1.732 0.392 1.00 0.00 C ATOM 196 O ASN A 14 4.393 1.242 1.061 1.00 0.00 O ATOM 197 CB ASN A 14 3.895 3.767 0.368 1.00 0.00 C ATOM 198 CG ASN A 14 3.729 5.232 0.008 1.00 0.00 C ATOM 199 OD1 ASN A 14 4.248 6.096 0.709 1.00 0.00 O ATOM 200 ND2 ASN A 14 2.978 5.516 -1.050 1.00 0.00 N ATOM 0 H ASN A 14 4.596 2.039 -1.989 1.00 0.00 H new ATOM 0 HA ASN A 14 5.990 3.718 -0.130 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.995 3.228 0.073 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.978 3.678 1.451 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.811 6.488 -1.311 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.568 4.762 -1.602 1.00 0.00 H new ATOM 207 N PRO A 15 6.465 1.111 0.259 1.00 0.00 N ATOM 208 CA PRO A 15 6.764 -0.155 0.899 1.00 0.00 C ATOM 209 C PRO A 15 6.419 -0.130 2.390 1.00 0.00 C ATOM 210 O PRO A 15 5.815 -1.072 2.909 1.00 0.00 O ATOM 211 CB PRO A 15 8.252 -0.375 0.616 1.00 0.00 C ATOM 212 CG PRO A 15 8.481 0.370 -0.706 1.00 0.00 C ATOM 213 CD PRO A 15 7.517 1.550 -0.619 1.00 0.00 C ATOM 0 HA PRO A 15 6.166 -0.981 0.514 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.876 0.025 1.415 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.491 -1.435 0.526 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.514 0.702 -0.806 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.265 -0.263 -1.567 1.00 0.00 H new ATOM 0 HD2 PRO A 15 8.014 2.437 -0.226 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.126 1.813 -1.602 1.00 0.00 H new ATOM 221 N GLN A 16 6.751 0.999 3.030 1.00 0.00 N ATOM 222 CA GLN A 16 6.571 1.322 4.437 1.00 0.00 C ATOM 223 C GLN A 16 5.276 0.825 5.081 1.00 0.00 C ATOM 224 O GLN A 16 5.281 0.478 6.259 1.00 0.00 O ATOM 225 CB GLN A 16 6.758 2.832 4.641 1.00 0.00 C ATOM 226 CG GLN A 16 5.825 3.704 3.781 1.00 0.00 C ATOM 227 CD GLN A 16 5.970 5.191 4.112 1.00 0.00 C ATOM 228 OE1 GLN A 16 6.505 5.552 5.154 1.00 0.00 O ATOM 229 NE2 GLN A 16 5.508 6.083 3.239 1.00 0.00 N ATOM 0 H GLN A 16 7.189 1.770 2.527 1.00 0.00 H new ATOM 0 HA GLN A 16 7.342 0.762 4.967 1.00 0.00 H new ATOM 0 HB2 GLN A 16 6.592 3.069 5.692 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.792 3.093 4.415 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.048 3.543 2.726 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.792 3.396 3.939 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.065 5.769 2.376 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.597 7.080 3.433 1.00 0.00 H new ATOM 238 N ILE A 17 4.178 0.765 4.329 1.00 0.00 N ATOM 239 CA ILE A 17 2.884 0.392 4.900 1.00 0.00 C ATOM 240 C ILE A 17 2.667 -1.105 4.897 1.00 0.00 C ATOM 241 O ILE A 17 2.040 -1.681 5.788 1.00 0.00 O ATOM 242 CB ILE A 17 1.703 1.049 4.170 1.00 0.00 C ATOM 243 CG1 ILE A 17 1.978 1.196 2.676 1.00 0.00 C ATOM 244 CG2 ILE A 17 1.343 2.397 4.792 1.00 0.00 C ATOM 245 CD1 ILE A 17 0.725 1.533 1.890 1.00 0.00 C ATOM 0 H ILE A 17 4.157 0.968 3.330 1.00 0.00 H new ATOM 0 HA ILE A 17 2.917 0.755 5.927 1.00 0.00 H new ATOM 0 HB ILE A 17 0.845 0.386 4.286 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.722 1.977 2.521 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.405 0.269 2.295 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.504 2.835 4.252 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.067 2.254 5.837 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.201 3.066 4.732 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.973 1.627 0.833 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.011 0.740 2.021 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.311 2.475 2.251 1.00 0.00 H new ATOM 257 N CYS A 18 3.128 -1.711 3.825 1.00 0.00 N ATOM 258 CA CYS A 18 2.609 -2.974 3.335 1.00 0.00 C ATOM 259 C CYS A 18 3.648 -4.076 3.515 1.00 0.00 C ATOM 260 O CYS A 18 3.321 -5.148 4.024 1.00 0.00 O ATOM 261 CB CYS A 18 2.110 -2.799 1.904 1.00 0.00 C ATOM 262 SG CYS A 18 0.924 -4.059 1.327 1.00 0.00 S ATOM 0 H CYS A 18 3.888 -1.335 3.258 1.00 0.00 H new ATOM 0 HA CYS A 18 1.746 -3.293 3.920 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.642 -1.818 1.818 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.970 -2.801 1.235 1.00 0.00 H new