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= 1.84 K(o=3.9,f=-6.1) USER MOD Set 1.2: A 16 GLN : amide:sc= 2.04 K(o=3.9,f=-6.1!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -0.57 K(o=-0.57,f=-3.2!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.157 USER MOD Single : A 11 ASN : amide:sc= 0.167 K(o=0.17,f=-3.9!) USER MOD Single : A 12 MET CE :methyl 171:sc= 0 (180deg=-0.105) USER MOD Single : A 13 SER OG : rot -36:sc= 0.581 USER MOD ----------------------------------------------------------------- ATOM 54 N CYS A 4 -4.799 1.588 0.679 1.00 0.00 N ATOM 55 CA CYS A 4 -3.899 1.626 -0.460 1.00 0.00 C ATOM 56 C CYS A 4 -3.045 0.346 -0.526 1.00 0.00 C ATOM 57 O CYS A 4 -2.765 -0.103 -1.633 1.00 0.00 O ATOM 58 CB CYS A 4 -3.135 2.956 -0.403 1.00 0.00 C ATOM 59 SG CYS A 4 -1.660 2.851 0.588 1.00 0.00 S ATOM 0 HA CYS A 4 -4.428 1.615 -1.413 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.868 3.262 -1.415 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -3.787 3.729 0.003 1.00 0.00 H new ATOM 64 N CYS A 5 -2.715 -0.314 0.599 1.00 0.00 N ATOM 65 CA CYS A 5 -2.031 -1.616 0.567 1.00 0.00 C ATOM 66 C CYS A 5 -2.697 -2.564 -0.431 1.00 0.00 C ATOM 67 O CYS A 5 -2.020 -3.290 -1.149 1.00 0.00 O ATOM 68 CB CYS A 5 -2.026 -2.352 1.906 1.00 0.00 C ATOM 69 SG CYS A 5 -1.089 -1.583 3.238 1.00 0.00 S ATOM 0 H CYS A 5 -2.911 0.033 1.538 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.007 -1.369 0.287 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.058 -2.467 2.237 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.630 -3.354 1.744 1.00 0.00 H new ATOM 74 N TYR A 6 -4.028 -2.532 -0.489 1.00 0.00 N ATOM 75 CA TYR A 6 -4.827 -3.466 -1.271 1.00 0.00 C ATOM 76 C TYR A 6 -5.027 -2.957 -2.700 1.00 0.00 C ATOM 77 O TYR A 6 -5.870 -3.454 -3.447 1.00 0.00 O ATOM 78 CB TYR A 6 -6.175 -3.627 -0.561 1.00 0.00 C ATOM 79 CG TYR A 6 -6.110 -4.042 0.902 1.00 0.00 C ATOM 80 CD1 TYR A 6 -5.057 -4.843 1.393 1.00 0.00 C ATOM 81 CD2 TYR A 6 -7.140 -3.643 1.775 1.00 0.00 C ATOM 82 CE1 TYR A 6 -5.057 -5.268 2.733 1.00 0.00 C ATOM 83 CE2 TYR A 6 -7.158 -4.102 3.104 1.00 0.00 C ATOM 84 CZ TYR A 6 -6.142 -4.954 3.565 1.00 0.00 C ATOM 85 OH TYR A 6 -6.205 -5.473 4.824 1.00 0.00 O ATOM 0 H TYR A 6 -4.587 -1.844 0.015 1.00 0.00 H new ATOM 0 HA TYR A 6 -4.316 -4.426 -1.344 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.714 -2.682 -0.627 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.763 -4.368 -1.103 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.249 -5.130 0.737 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -7.919 -2.982 1.423 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.224 -5.835 3.121 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -7.953 -3.799 3.770 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.019 -5.156 5.268 1.00 0.00 H new ATOM 95 N HIS A 7 -4.265 -1.937 -3.090 1.00 0.00 N ATOM 96 CA HIS A 7 -4.194 -1.373 -4.421 1.00 0.00 C ATOM 97 C HIS A 7 -2.697 -1.254 -4.719 1.00 0.00 C ATOM 98 O HIS A 7 -2.133 -0.185 -4.494 1.00 0.00 O ATOM 99 CB HIS A 7 -4.902 -0.012 -4.407 1.00 0.00 C ATOM 100 CG HIS A 7 -6.326 -0.071 -3.893 1.00 0.00 C ATOM 101 ND1 HIS A 7 -7.139 -1.188 -4.029 1.00 0.00 N ATOM 102 CD2 HIS A 7 -7.015 0.840 -3.133 1.00 0.00 C ATOM 103 CE1 HIS A 7 -8.295 -0.906 -3.409 1.00 0.00 C ATOM 104 NE2 HIS A 7 -8.264 0.318 -2.856 1.00 0.00 N ATOM 0 H HIS A 7 -3.644 -1.458 -2.438 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.682 -1.974 -5.188 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -4.330 0.679 -3.788 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.907 0.396 -5.418 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.903 -2.057 -4.508 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.645 1.801 -2.807 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -9.141 -1.576 -3.361 1.00 0.00 H new ATOM 113 N PRO A 8 -2.053 -2.357 -5.145 1.00 0.00 N ATOM 114 CA PRO A 8 -0.613 -2.581 -5.104 1.00 0.00 C ATOM 115 C PRO A 8 0.245 -1.346 -5.339 1.00 0.00 C ATOM 116 O PRO A 8 1.130 -1.052 -4.538 1.00 0.00 O ATOM 117 CB PRO A 8 -0.349 -3.697 -6.108 1.00 0.00 C ATOM 118 CG PRO A 8 -1.591 -4.567 -5.925 1.00 0.00 C ATOM 119 CD PRO A 8 -2.704 -3.552 -5.661 1.00 0.00 C ATOM 0 HA PRO A 8 -0.312 -2.860 -4.094 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.258 -3.320 -7.127 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.569 -4.240 -5.886 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.796 -5.165 -6.813 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.475 -5.261 -5.093 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.254 -3.331 -6.576 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.425 -3.943 -4.943 1.00 0.00 H new ATOM 127 N THR A 9 -0.067 -0.610 -6.405 1.00 0.00 N ATOM 128 CA THR A 9 0.465 0.692 -6.757 1.00 0.00 C ATOM 129 C THR A 9 0.851 1.531 -5.536 1.00 0.00 C ATOM 130 O THR A 9 1.985 2.008 -5.457 1.00 0.00 O ATOM 131 CB THR A 9 -0.606 1.399 -7.597 1.00 0.00 C ATOM 132 OG1 THR A 9 -1.159 0.461 -8.504 1.00 0.00 O ATOM 133 CG2 THR A 9 -0.015 2.590 -8.350 1.00 0.00 C ATOM 0 H THR A 9 -0.748 -0.938 -7.090 1.00 0.00 H new ATOM 0 HA THR A 9 1.391 0.566 -7.318 1.00 0.00 H new ATOM 0 HB THR A 9 -1.386 1.784 -6.940 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.847 0.898 -9.048 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.796 3.073 -8.937 1.00 0.00 H new ATOM 0 HG22 THR A 9 0.396 3.304 -7.636 1.00 0.00 H new ATOM 0 HG23 THR A 9 0.777 2.244 -9.014 1.00 0.00 H new ATOM 141 N CYS A 10 -0.078 1.692 -4.580 1.00 0.00 N ATOM 142 CA CYS A 10 0.185 2.413 -3.342 1.00 0.00 C ATOM 143 C CYS A 10 1.518 1.995 -2.754 1.00 0.00 C ATOM 144 O CYS A 10 2.347 2.804 -2.368 1.00 0.00 O ATOM 145 CB CYS A 10 -0.824 2.149 -2.258 1.00 0.00 C ATOM 146 SG CYS A 10 -0.387 3.298 -0.894 1.00 0.00 S ATOM 0 H CYS A 10 -1.027 1.324 -4.651 1.00 0.00 H new ATOM 0 HA CYS A 10 0.154 3.464 -3.629 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.839 2.329 -2.613 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.782 1.112 -1.926 1.00 0.00 H new ATOM 151 N ASN A 11 1.602 0.688 -2.558 1.00 0.00 N ATOM 152 CA ASN A 11 2.424 0.028 -1.594 1.00 0.00 C ATOM 153 C ASN A 11 3.776 -0.321 -2.174 1.00 0.00 C ATOM 154 O ASN A 11 4.809 -0.165 -1.525 1.00 0.00 O ATOM 155 CB ASN A 11 1.587 -1.095 -0.989 1.00 0.00 C ATOM 156 CG ASN A 11 1.769 -2.524 -1.477 1.00 0.00 C ATOM 157 OD1 ASN A 11 2.854 -2.962 -1.834 1.00 0.00 O ATOM 158 ND2 ASN A 11 0.684 -3.287 -1.393 1.00 0.00 N ATOM 0 H ASN A 11 1.055 0.029 -3.113 1.00 0.00 H new ATOM 0 HA ASN A 11 2.714 0.665 -0.759 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.770 -1.093 0.086 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.539 -0.833 -1.135 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.737 -4.277 -1.631 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.202 -2.882 -1.091 1.00 0.00 H new ATOM 165 N MET A 12 3.754 -0.620 -3.463 1.00 0.00 N ATOM 166 CA MET A 12 4.926 -0.529 -4.310 1.00 0.00 C ATOM 167 C MET A 12 5.549 0.857 -4.150 1.00 0.00 C ATOM 168 O MET A 12 6.746 0.992 -3.917 1.00 0.00 O ATOM 169 CB MET A 12 4.529 -0.825 -5.758 1.00 0.00 C ATOM 170 CG MET A 12 3.962 -2.245 -5.853 1.00 0.00 C ATOM 171 SD MET A 12 3.366 -2.741 -7.493 1.00 0.00 S ATOM 172 CE MET A 12 4.912 -2.708 -8.436 1.00 0.00 C ATOM 0 H MET A 12 2.916 -0.934 -3.951 1.00 0.00 H new ATOM 0 HA MET A 12 5.674 -1.266 -4.019 1.00 0.00 H new ATOM 0 HB2 MET A 12 3.787 -0.102 -6.098 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.395 -0.724 -6.412 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.734 -2.947 -5.539 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.139 -2.337 -5.144 1.00 0.00 H new ATOM 0 HE1 MET A 12 4.746 -3.141 -9.422 1.00 0.00 H new ATOM 0 HE2 MET A 12 5.250 -1.677 -8.545 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.672 -3.285 -7.909 1.00 0.00 H new ATOM 182 N SER A 13 4.704 1.886 -4.205 1.00 0.00 N ATOM 183 CA SER A 13 5.113 3.266 -3.993 1.00 0.00 C ATOM 184 C SER A 13 5.315 3.625 -2.510 1.00 0.00 C ATOM 185 O SER A 13 5.653 4.776 -2.238 1.00 0.00 O ATOM 186 CB SER A 13 4.073 4.208 -4.623 1.00 0.00 C ATOM 187 OG SER A 13 4.599 5.518 -4.699 1.00 0.00 O ATOM 0 H SER A 13 3.708 1.780 -4.400 1.00 0.00 H new ATOM 0 HA SER A 13 6.084 3.387 -4.473 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.805 3.855 -5.619 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.160 4.207 -4.028 1.00 0.00 H new ATOM 0 HG SER A 13 5.154 5.694 -3.911 1.00 0.00 H new ATOM 193 N ASN A 14 5.046 2.718 -1.558 1.00 0.00 N ATOM 194 CA ASN A 14 5.124 2.973 -0.129 1.00 0.00 C ATOM 195 C ASN A 14 5.434 1.691 0.646 1.00 0.00 C ATOM 196 O ASN A 14 4.574 1.137 1.339 1.00 0.00 O ATOM 197 CB ASN A 14 3.844 3.613 0.418 1.00 0.00 C ATOM 198 CG ASN A 14 3.626 5.046 -0.058 1.00 0.00 C ATOM 199 OD1 ASN A 14 4.133 5.989 0.542 1.00 0.00 O ATOM 200 ND2 ASN A 14 2.858 5.227 -1.126 1.00 0.00 N ATOM 0 H ASN A 14 4.761 1.763 -1.777 1.00 0.00 H new ATOM 0 HA ASN A 14 5.940 3.681 0.013 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.989 3.006 0.121 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.879 3.602 1.507 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.675 6.170 -1.469 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.451 4.423 -1.603 1.00 0.00 H new ATOM 207 N PRO A 15 6.677 1.223 0.557 1.00 0.00 N ATOM 208 CA PRO A 15 7.202 0.121 1.333 1.00 0.00 C ATOM 209 C PRO A 15 6.830 0.178 2.816 1.00 0.00 C ATOM 210 O PRO A 15 6.503 -0.844 3.414 1.00 0.00 O ATOM 211 CB PRO A 15 8.714 0.172 1.104 1.00 0.00 C ATOM 212 CG PRO A 15 8.836 0.772 -0.299 1.00 0.00 C ATOM 213 CD PRO A 15 7.670 1.752 -0.346 1.00 0.00 C ATOM 0 HA PRO A 15 6.768 -0.825 1.011 1.00 0.00 H new ATOM 0 HB2 PRO A 15 9.214 0.789 1.851 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.163 -0.820 1.158 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.793 1.274 -0.443 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.756 0.010 -1.074 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.985 2.750 -0.040 1.00 0.00 H new ATOM 0 HD3 PRO A 15 7.273 1.839 -1.357 1.00 0.00 H new ATOM 221 N GLN A 16 6.866 1.376 3.406 1.00 0.00 N ATOM 222 CA GLN A 16 6.728 1.580 4.840 1.00 0.00 C ATOM 223 C GLN A 16 5.425 1.028 5.423 1.00 0.00 C ATOM 224 O GLN A 16 5.392 0.661 6.594 1.00 0.00 O ATOM 225 CB GLN A 16 6.956 3.053 5.208 1.00 0.00 C ATOM 226 CG GLN A 16 5.822 4.024 4.846 1.00 0.00 C ATOM 227 CD GLN A 16 5.824 4.493 3.394 1.00 0.00 C ATOM 228 OE1 GLN A 16 6.483 3.920 2.532 1.00 0.00 O ATOM 229 NE2 GLN A 16 5.059 5.543 3.113 1.00 0.00 N ATOM 0 H GLN A 16 6.995 2.244 2.886 1.00 0.00 H new ATOM 0 HA GLN A 16 7.513 0.988 5.311 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.131 3.115 6.282 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.868 3.392 4.717 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.868 3.541 5.056 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.888 4.897 5.496 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.524 5.997 3.853 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.007 5.895 2.157 1.00 0.00 H new ATOM 238 N ILE A 17 4.363 0.946 4.616 1.00 0.00 N ATOM 239 CA ILE A 17 3.118 0.324 5.061 1.00 0.00 C ATOM 240 C ILE A 17 3.146 -1.165 4.779 1.00 0.00 C ATOM 241 O ILE A 17 2.779 -2.000 5.610 1.00 0.00 O ATOM 242 CB ILE A 17 1.857 0.940 4.417 1.00 0.00 C ATOM 243 CG1 ILE A 17 2.095 1.436 2.989 1.00 0.00 C ATOM 244 CG2 ILE A 17 1.251 2.048 5.280 1.00 0.00 C ATOM 245 CD1 ILE A 17 0.834 1.967 2.333 1.00 0.00 C ATOM 0 H ILE A 17 4.342 1.300 3.660 1.00 0.00 H new ATOM 0 HA ILE A 17 3.054 0.510 6.133 1.00 0.00 H new ATOM 0 HB ILE A 17 1.135 0.126 4.357 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.850 2.222 3.003 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.496 0.620 2.388 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.367 2.451 4.786 1.00 0.00 H new ATOM 0 HG22 ILE A 17 0.970 1.640 6.251 1.00 0.00 H new ATOM 0 HG23 ILE A 17 1.983 2.843 5.418 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.064 2.304 1.322 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.085 1.176 2.290 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.445 2.803 2.915 1.00 0.00 H new ATOM 257 N CYS A 18 3.396 -1.395 3.509 1.00 0.00 N ATOM 258 CA CYS A 18 3.075 -2.579 2.743 1.00 0.00 C ATOM 259 C CYS A 18 4.060 -2.749 1.586 1.00 0.00 C ATOM 260 O CYS A 18 4.520 -3.852 1.318 1.00 0.00 O ATOM 261 CB CYS A 18 1.620 -2.441 2.279 1.00 0.00 C ATOM 262 SG CYS A 18 0.411 -2.921 3.521 1.00 0.00 S ATOM 0 H CYS A 18 3.871 -0.697 2.936 1.00 0.00 H new ATOM 0 HA CYS A 18 3.169 -3.484 3.344 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.438 -1.406 1.989 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.473 -3.052 1.388 1.00 0.00 H new