USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 83 hydrogens (2 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 1 GLY N :NH3+ 146:sc= 0.0536 (180deg=0) USER MOD Single : A 4 SER OG : rot -120:sc= -1.49! USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.063 0.532 -3.483 1.00 0.00 N ATOM 2 CA GLY A 1 -6.683 0.999 -3.210 1.00 0.00 C ATOM 3 C GLY A 1 -5.683 0.298 -4.098 1.00 0.00 C ATOM 4 O GLY A 1 -5.921 -0.833 -4.514 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.611 0.533 -2.599 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.515 1.167 -4.171 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.033 -0.433 -3.870 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.623 2.076 -3.369 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.435 0.817 -2.164 1.00 0.00 H new ATOM 10 N CYS A 2 -4.581 0.967 -4.399 1.00 0.00 N ATOM 11 CA CYS A 2 -3.547 0.393 -5.248 1.00 0.00 C ATOM 12 C CYS A 2 -2.596 -0.454 -4.415 1.00 0.00 C ATOM 13 O CYS A 2 -2.771 -1.665 -4.293 1.00 0.00 O ATOM 14 CB CYS A 2 -2.790 1.508 -5.970 1.00 0.00 C ATOM 15 SG CYS A 2 -3.225 3.179 -5.383 1.00 0.00 S ATOM 0 H CYS A 2 -4.379 1.910 -4.067 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.012 -0.250 -5.995 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.719 1.353 -5.840 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.994 1.442 -7.039 1.00 0.00 H new ATOM 20 N CYS A 3 -1.606 0.193 -3.819 1.00 0.00 N ATOM 21 CA CYS A 3 -0.639 -0.498 -2.973 1.00 0.00 C ATOM 22 C CYS A 3 -1.188 -0.713 -1.572 1.00 0.00 C ATOM 23 O CYS A 3 -0.521 -0.448 -0.576 1.00 0.00 O ATOM 24 CB CYS A 3 0.676 0.280 -2.910 1.00 0.00 C ATOM 25 SG CYS A 3 1.974 -0.342 -4.021 1.00 0.00 S ATOM 0 H CYS A 3 -1.449 1.197 -3.904 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.448 -1.475 -3.418 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.478 1.324 -3.152 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.049 0.256 -1.886 1.00 0.00 H new ATOM 30 N SER A 4 -2.403 -1.216 -1.517 1.00 0.00 N ATOM 31 CA SER A 4 -3.068 -1.499 -0.258 1.00 0.00 C ATOM 32 C SER A 4 -2.595 -2.836 0.300 1.00 0.00 C ATOM 33 O SER A 4 -2.817 -3.159 1.465 1.00 0.00 O ATOM 34 CB SER A 4 -4.580 -1.511 -0.470 1.00 0.00 C ATOM 35 OG SER A 4 -5.035 -0.242 -0.917 1.00 0.00 O ATOM 0 H SER A 4 -2.959 -1.441 -2.342 1.00 0.00 H new ATOM 0 HA SER A 4 -2.818 -0.721 0.463 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.844 -2.275 -1.201 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.081 -1.775 0.462 1.00 0.00 H new ATOM 0 HG SER A 4 -5.682 0.118 -0.275 1.00 0.00 H new ATOM 41 N THR A 5 -1.944 -3.606 -0.554 1.00 0.00 N ATOM 42 CA THR A 5 -1.436 -4.907 -0.177 1.00 0.00 C ATOM 43 C THR A 5 0.077 -4.848 0.042 1.00 0.00 C ATOM 44 O THR A 5 0.821 -4.365 -0.815 1.00 0.00 O ATOM 45 CB THR A 5 -1.767 -5.943 -1.271 1.00 0.00 C ATOM 46 OG1 THR A 5 -3.167 -5.892 -1.577 1.00 0.00 O ATOM 47 CG2 THR A 5 -1.393 -7.351 -0.833 1.00 0.00 C ATOM 0 H THR A 5 -1.755 -3.346 -1.522 1.00 0.00 H new ATOM 0 HA THR A 5 -1.913 -5.207 0.756 1.00 0.00 H new ATOM 0 HB THR A 5 -1.183 -5.696 -2.158 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.374 -6.550 -2.273 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.639 -8.056 -1.627 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.324 -7.396 -0.627 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.948 -7.611 0.069 1.00 0.00 H new ATOM 55 N PRO A 6 0.546 -5.331 1.205 1.00 0.00 N ATOM 56 CA PRO A 6 1.971 -5.340 1.551 1.00 0.00 C ATOM 57 C PRO A 6 2.769 -6.275 0.641 1.00 0.00 C ATOM 58 O PRO A 6 2.199 -7.151 -0.009 1.00 0.00 O ATOM 59 CB PRO A 6 1.995 -5.853 3.000 1.00 0.00 C ATOM 60 CG PRO A 6 0.592 -5.728 3.488 1.00 0.00 C ATOM 61 CD PRO A 6 -0.278 -5.901 2.280 1.00 0.00 C ATOM 0 HA PRO A 6 2.426 -4.356 1.434 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.336 -6.887 3.045 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.678 -5.265 3.613 1.00 0.00 H new ATOM 0 HG2 PRO A 6 0.371 -6.485 4.241 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.425 -4.757 3.954 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -0.513 -6.949 2.097 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -1.227 -5.375 2.385 1.00 0.00 H new ATOM 69 N PRO A 7 4.099 -6.101 0.566 1.00 0.00 N ATOM 70 CA PRO A 7 4.841 -5.092 1.303 1.00 0.00 C ATOM 71 C PRO A 7 5.201 -3.870 0.458 1.00 0.00 C ATOM 72 O PRO A 7 6.364 -3.659 0.115 1.00 0.00 O ATOM 73 CB PRO A 7 6.098 -5.870 1.688 1.00 0.00 C ATOM 74 CG PRO A 7 6.293 -6.879 0.586 1.00 0.00 C ATOM 75 CD PRO A 7 5.021 -6.900 -0.239 1.00 0.00 C ATOM 0 HA PRO A 7 4.276 -4.675 2.137 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.960 -5.208 1.773 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.977 -6.361 2.654 1.00 0.00 H new ATOM 0 HG2 PRO A 7 7.148 -6.610 -0.034 1.00 0.00 H new ATOM 0 HG3 PRO A 7 6.498 -7.866 1.001 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.173 -6.468 -1.228 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.652 -7.915 -0.388 1.00 0.00 H new ATOM 83 N CYS A 8 4.208 -3.063 0.134 1.00 0.00 N ATOM 84 CA CYS A 8 4.448 -1.862 -0.652 1.00 0.00 C ATOM 85 C CYS A 8 4.782 -0.704 0.257 1.00 0.00 C ATOM 86 O CYS A 8 4.486 -0.719 1.453 1.00 0.00 O ATOM 87 CB CYS A 8 3.252 -1.498 -1.523 1.00 0.00 C ATOM 88 SG CYS A 8 3.630 -0.300 -2.848 1.00 0.00 S ATOM 0 H CYS A 8 3.235 -3.213 0.399 1.00 0.00 H new ATOM 0 HA CYS A 8 5.290 -2.071 -1.312 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.854 -2.407 -1.973 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.467 -1.086 -0.889 1.00 0.00 H new ATOM 93 N ALA A 9 5.399 0.293 -0.329 1.00 0.00 N ATOM 94 CA ALA A 9 5.799 1.490 0.393 1.00 0.00 C ATOM 95 C ALA A 9 4.609 2.412 0.584 1.00 0.00 C ATOM 96 O ALA A 9 4.446 3.037 1.630 1.00 0.00 O ATOM 97 CB ALA A 9 6.916 2.209 -0.348 1.00 0.00 C ATOM 0 H ALA A 9 5.641 0.304 -1.320 1.00 0.00 H new ATOM 0 HA ALA A 9 6.171 1.196 1.375 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.204 3.103 0.206 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.777 1.547 -0.440 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.569 2.494 -1.341 1.00 0.00 H new ATOM 103 N VAL A 10 3.770 2.484 -0.435 1.00 0.00 N ATOM 104 CA VAL A 10 2.586 3.330 -0.379 1.00 0.00 C ATOM 105 C VAL A 10 1.384 2.520 0.079 1.00 0.00 C ATOM 106 O VAL A 10 0.419 2.354 -0.666 1.00 0.00 O ATOM 107 CB VAL A 10 2.257 3.977 -1.738 1.00 0.00 C ATOM 108 CG1 VAL A 10 1.457 5.257 -1.542 1.00 0.00 C ATOM 109 CG2 VAL A 10 3.522 4.244 -2.543 1.00 0.00 C ATOM 0 H VAL A 10 3.884 1.970 -1.309 1.00 0.00 H new ATOM 0 HA VAL A 10 2.806 4.127 0.332 1.00 0.00 H new ATOM 0 HB VAL A 10 1.646 3.275 -2.306 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.234 5.699 -2.513 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.525 5.028 -1.025 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.038 5.962 -0.947 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.257 4.701 -3.497 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.172 4.919 -1.986 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.044 3.304 -2.723 1.00 0.00 H new ATOM 119 N LEU A 11 1.460 2.004 1.298 1.00 0.00 N ATOM 120 CA LEU A 11 0.389 1.196 1.863 1.00 0.00 C ATOM 121 C LEU A 11 -0.935 1.960 1.857 1.00 0.00 C ATOM 122 O LEU A 11 -2.011 1.371 1.748 1.00 0.00 O ATOM 123 CB LEU A 11 0.746 0.772 3.292 1.00 0.00 C ATOM 124 CG LEU A 11 -0.202 -0.248 3.927 1.00 0.00 C ATOM 125 CD1 LEU A 11 -0.174 -1.560 3.155 1.00 0.00 C ATOM 126 CD2 LEU A 11 0.166 -0.478 5.385 1.00 0.00 C ATOM 0 H LEU A 11 2.259 2.132 1.919 1.00 0.00 H new ATOM 0 HA LEU A 11 0.272 0.306 1.245 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.753 0.355 3.289 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.771 1.661 3.922 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.215 0.151 3.885 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.855 -2.272 3.622 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.485 -1.383 2.125 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.838 -1.966 3.164 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.517 -1.206 5.822 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.187 -0.855 5.447 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.093 0.462 5.931 1.00 0.00 H new ATOM 138 N TYR A 12 -0.849 3.281 1.952 1.00 0.00 N ATOM 139 CA TYR A 12 -2.038 4.122 1.943 1.00 0.00 C ATOM 140 C TYR A 12 -2.241 4.725 0.560 1.00 0.00 C ATOM 141 O TYR A 12 -2.406 5.933 0.397 1.00 0.00 O ATOM 142 CB TYR A 12 -1.932 5.214 3.015 1.00 0.00 C ATOM 143 CG TYR A 12 -3.234 5.938 3.288 1.00 0.00 C ATOM 144 CD1 TYR A 12 -4.420 5.235 3.474 1.00 0.00 C ATOM 145 CD2 TYR A 12 -3.277 7.324 3.359 1.00 0.00 C ATOM 146 CE1 TYR A 12 -5.608 5.893 3.723 1.00 0.00 C ATOM 147 CE2 TYR A 12 -4.462 7.990 3.609 1.00 0.00 C ATOM 148 CZ TYR A 12 -5.625 7.270 3.790 1.00 0.00 C ATOM 149 OH TYR A 12 -6.807 7.929 4.037 1.00 0.00 O ATOM 0 H TYR A 12 0.030 3.792 2.036 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.908 3.509 2.178 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -1.577 4.765 3.942 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.182 5.941 2.705 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.411 4.156 3.423 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.369 7.891 3.216 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.520 5.332 3.865 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.478 9.069 3.662 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.645 8.895 4.053 1.00 0.00 H new ATOM 159 N CYS A 13 -2.218 3.860 -0.431 1.00 0.00 N ATOM 160 CA CYS A 13 -2.391 4.273 -1.815 1.00 0.00 C ATOM 161 C CYS A 13 -3.875 4.374 -2.154 1.00 0.00 C ATOM 162 O CYS A 13 -4.531 3.365 -2.436 1.00 0.00 O ATOM 163 CB CYS A 13 -1.696 3.281 -2.749 1.00 0.00 C ATOM 164 SG CYS A 13 -1.534 3.844 -4.476 1.00 0.00 S ATOM 0 H CYS A 13 -2.080 2.857 -0.306 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.938 5.255 -1.949 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.702 3.068 -2.356 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.251 2.343 -2.738 1.00 0.00 H new HETATM 169 N NH2 A 14 -4.406 5.586 -2.113 1.00 0.00 N TER 172 NH2 A 14