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+ -98:sc= 0.0244 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0569 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0386 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.414 6.293 2.424 1.00 0.00 N ATOM 2 CA GLY A 1 4.040 6.161 1.879 1.00 0.00 C ATOM 3 C GLY A 1 3.596 4.719 1.817 1.00 0.00 C ATOM 4 O GLY A 1 4.415 3.823 1.609 1.00 0.00 O ATOM 0 H1 GLY A 1 5.365 6.532 3.435 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.922 5.393 2.306 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.919 7.046 1.914 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.347 6.728 2.500 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.002 6.596 0.880 1.00 0.00 H new ATOM 10 N CYS A 2 2.311 4.474 2.034 1.00 0.00 N ATOM 11 CA CYS A 2 1.809 3.112 2.055 1.00 0.00 C ATOM 12 C CYS A 2 1.271 2.702 0.689 1.00 0.00 C ATOM 13 O CYS A 2 0.822 1.575 0.506 1.00 0.00 O ATOM 14 CB CYS A 2 0.730 2.953 3.124 1.00 0.00 C ATOM 15 SG CYS A 2 -0.935 3.477 2.605 1.00 0.00 S ATOM 0 H CYS A 2 1.606 5.193 2.196 1.00 0.00 H new ATOM 0 HA CYS A 2 2.642 2.453 2.301 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.689 1.907 3.427 1.00 0.00 H new ATOM 0 HB3 CYS A 2 1.020 3.529 4.003 1.00 0.00 H new ATOM 20 N CYS A 3 1.400 3.587 -0.292 1.00 0.00 N ATOM 21 CA CYS A 3 1.013 3.263 -1.663 1.00 0.00 C ATOM 22 C CYS A 3 2.179 2.622 -2.398 1.00 0.00 C ATOM 23 O CYS A 3 1.991 1.776 -3.269 1.00 0.00 O ATOM 24 CB CYS A 3 0.552 4.513 -2.416 1.00 0.00 C ATOM 25 SG CYS A 3 -0.931 5.302 -1.712 1.00 0.00 S ATOM 0 H CYS A 3 1.767 4.530 -0.167 1.00 0.00 H new ATOM 0 HA CYS A 3 0.181 2.560 -1.621 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.366 5.238 -2.427 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.350 4.245 -3.453 1.00 0.00 H new ATOM 30 N SER A 4 3.391 3.011 -2.020 1.00 0.00 N ATOM 31 CA SER A 4 4.597 2.471 -2.628 1.00 0.00 C ATOM 32 C SER A 4 5.023 1.171 -1.951 1.00 0.00 C ATOM 33 O SER A 4 6.098 0.639 -2.232 1.00 0.00 O ATOM 34 CB SER A 4 5.719 3.506 -2.546 1.00 0.00 C ATOM 35 OG SER A 4 5.737 4.122 -1.269 1.00 0.00 O ATOM 0 H SER A 4 3.563 3.703 -1.291 1.00 0.00 H new ATOM 0 HA SER A 4 4.387 2.246 -3.674 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.679 3.026 -2.738 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.581 4.262 -3.319 1.00 0.00 H new ATOM 0 HG SER A 4 6.462 4.780 -1.234 1.00 0.00 H new ATOM 41 N THR A 5 4.166 0.656 -1.079 1.00 0.00 N ATOM 42 CA THR A 5 4.437 -0.591 -0.383 1.00 0.00 C ATOM 43 C THR A 5 3.162 -1.443 -0.334 1.00 0.00 C ATOM 44 O THR A 5 2.060 -0.908 -0.188 1.00 0.00 O ATOM 45 CB THR A 5 4.984 -0.292 1.023 1.00 0.00 C ATOM 46 OG1 THR A 5 5.378 -1.479 1.692 1.00 0.00 O ATOM 47 CG2 THR A 5 4.004 0.435 1.915 1.00 0.00 C ATOM 0 H THR A 5 3.273 1.087 -0.837 1.00 0.00 H new ATOM 0 HA THR A 5 5.196 -1.161 -0.919 1.00 0.00 H new ATOM 0 HB THR A 5 5.842 0.358 0.849 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.722 -1.254 2.582 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.460 0.611 2.889 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.738 1.390 1.461 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.106 -0.171 2.039 1.00 0.00 H new ATOM 55 N PRO A 6 3.280 -2.748 -0.649 1.00 0.00 N ATOM 56 CA PRO A 6 2.125 -3.652 -0.805 1.00 0.00 C ATOM 57 C PRO A 6 1.131 -3.668 0.377 1.00 0.00 C ATOM 58 O PRO A 6 -0.073 -3.684 0.142 1.00 0.00 O ATOM 59 CB PRO A 6 2.772 -5.027 -0.985 1.00 0.00 C ATOM 60 CG PRO A 6 4.098 -4.739 -1.599 1.00 0.00 C ATOM 61 CD PRO A 6 4.544 -3.411 -1.042 1.00 0.00 C ATOM 0 HA PRO A 6 1.503 -3.325 -1.638 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.880 -5.542 -0.031 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.168 -5.668 -1.627 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.816 -5.523 -1.358 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.023 -4.699 -2.686 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.210 -3.539 -0.189 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.087 -2.828 -1.786 1.00 0.00 H new ATOM 69 N PRO A 7 1.597 -3.773 1.655 1.00 0.00 N ATOM 70 CA PRO A 7 0.707 -3.931 2.826 1.00 0.00 C ATOM 71 C PRO A 7 -0.427 -2.903 2.935 1.00 0.00 C ATOM 72 O PRO A 7 -1.352 -3.082 3.730 1.00 0.00 O ATOM 73 CB PRO A 7 1.649 -3.791 4.034 1.00 0.00 C ATOM 74 CG PRO A 7 2.972 -3.383 3.479 1.00 0.00 C ATOM 75 CD PRO A 7 3.004 -3.885 2.068 1.00 0.00 C ATOM 0 HA PRO A 7 0.185 -4.885 2.755 1.00 0.00 H new ATOM 0 HB2 PRO A 7 1.274 -3.047 4.737 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.728 -4.732 4.578 1.00 0.00 H new ATOM 0 HG2 PRO A 7 3.090 -2.300 3.510 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.788 -3.809 4.063 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.660 -3.284 1.439 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.362 -4.913 2.012 1.00 0.00 H new ATOM 83 N CYS A 8 -0.376 -1.839 2.153 1.00 0.00 N ATOM 84 CA CYS A 8 -1.421 -0.829 2.204 1.00 0.00 C ATOM 85 C CYS A 8 -1.982 -0.539 0.819 1.00 0.00 C ATOM 86 O CYS A 8 -3.125 -0.096 0.681 1.00 0.00 O ATOM 87 CB CYS A 8 -0.879 0.447 2.844 1.00 0.00 C ATOM 88 SG CYS A 8 -2.071 1.823 2.934 1.00 0.00 S ATOM 0 H CYS A 8 0.369 -1.652 1.482 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.239 -1.214 2.814 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.538 0.214 3.853 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.006 0.777 2.280 1.00 0.00 H new ATOM 93 N ALA A 9 -1.210 -0.852 -0.212 1.00 0.00 N ATOM 94 CA ALA A 9 -1.662 -0.654 -1.580 1.00 0.00 C ATOM 95 C ALA A 9 -2.602 -1.769 -2.023 1.00 0.00 C ATOM 96 O ALA A 9 -3.246 -1.661 -3.067 1.00 0.00 O ATOM 97 CB ALA A 9 -0.478 -0.559 -2.522 1.00 0.00 C ATOM 0 H ALA A 9 -0.272 -1.242 -0.127 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.216 0.284 -1.613 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.835 -0.411 -3.541 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.151 0.283 -2.232 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.102 -1.480 -2.471 1.00 0.00 H new ATOM 103 N VAL A 10 -2.717 -2.817 -1.212 1.00 0.00 N ATOM 104 CA VAL A 10 -3.625 -3.909 -1.533 1.00 0.00 C ATOM 105 C VAL A 10 -5.067 -3.504 -1.247 1.00 0.00 C ATOM 106 O VAL A 10 -5.973 -3.849 -2.010 1.00 0.00 O ATOM 107 CB VAL A 10 -3.269 -5.208 -0.766 1.00 0.00 C ATOM 108 CG1 VAL A 10 -4.299 -6.303 -1.013 1.00 0.00 C ATOM 109 CG2 VAL A 10 -1.884 -5.695 -1.155 1.00 0.00 C ATOM 0 H VAL A 10 -2.200 -2.931 -0.340 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.516 -4.118 -2.597 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.276 -4.973 0.298 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.017 -7.199 -0.460 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -5.279 -5.963 -0.678 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.339 -6.532 -2.078 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.652 -6.608 -0.606 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.857 -5.898 -2.226 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.148 -4.929 -0.913 1.00 0.00 H new ATOM 119 N LEU A 11 -5.257 -2.678 -0.220 1.00 0.00 N ATOM 120 CA LEU A 11 -6.568 -2.101 0.056 1.00 0.00 C ATOM 121 C LEU A 11 -7.020 -1.268 -1.130 1.00 0.00 C ATOM 122 O LEU A 11 -7.957 -1.618 -1.850 1.00 0.00 O ATOM 123 CB LEU A 11 -6.505 -1.205 1.286 1.00 0.00 C ATOM 124 CG LEU A 11 -6.184 -1.943 2.563 1.00 0.00 C ATOM 125 CD1 LEU A 11 -5.712 -0.981 3.638 1.00 0.00 C ATOM 126 CD2 LEU A 11 -7.391 -2.724 3.048 1.00 0.00 C ATOM 0 H LEU A 11 -4.524 -2.395 0.430 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.272 -2.914 0.234 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.752 -0.434 1.124 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.462 -0.696 1.402 1.00 0.00 H new ATOM 0 HG LEU A 11 -5.378 -2.646 2.353 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.487 -1.535 4.549 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.815 -0.465 3.296 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.495 -0.251 3.842 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.139 -3.249 3.969 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -8.217 -2.038 3.236 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.686 -3.447 2.288 1.00 0.00 H new ATOM 138 N TYR A 12 -6.302 -0.167 -1.292 1.00 0.00 N ATOM 139 CA TYR A 12 -6.507 0.832 -2.332 1.00 0.00 C ATOM 140 C TYR A 12 -5.750 2.061 -1.873 1.00 0.00 C ATOM 141 O TYR A 12 -6.359 3.081 -1.543 1.00 0.00 O ATOM 142 CB TYR A 12 -7.993 1.169 -2.517 1.00 0.00 C ATOM 143 CG TYR A 12 -8.279 2.049 -3.714 1.00 0.00 C ATOM 144 CD1 TYR A 12 -7.830 1.700 -4.982 1.00 0.00 C ATOM 145 CD2 TYR A 12 -9.009 3.221 -3.576 1.00 0.00 C ATOM 146 CE1 TYR A 12 -8.094 2.503 -6.076 1.00 0.00 C ATOM 147 CE2 TYR A 12 -9.276 4.027 -4.663 1.00 0.00 C ATOM 148 CZ TYR A 12 -8.822 3.663 -5.909 1.00 0.00 C ATOM 149 OH TYR A 12 -9.093 4.464 -6.993 1.00 0.00 O ATOM 0 H TYR A 12 -5.525 0.066 -0.674 1.00 0.00 H new ATOM 0 HA TYR A 12 -6.155 0.461 -3.295 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.556 0.241 -2.618 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -8.357 1.666 -1.618 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -7.267 0.788 -5.115 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.374 3.507 -2.601 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.733 2.224 -7.055 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.839 4.940 -4.536 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.616 5.241 -6.703 1.00 0.00 H new ATOM 159 N CYS A 13 -4.488 1.815 -1.508 1.00 0.00 N ATOM 160 CA CYS A 13 -3.723 2.770 -0.708 1.00 0.00 C ATOM 161 C CYS A 13 -4.303 2.834 0.701 1.00 0.00 C ATOM 162 O CYS A 13 -4.187 3.845 1.389 1.00 0.00 O ATOM 163 CB CYS A 13 -3.707 4.166 -1.337 1.00 0.00 C ATOM 164 SG CYS A 13 -2.471 4.377 -2.657 1.00 0.00 S ATOM 0 H CYS A 13 -3.978 0.966 -1.754 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.691 2.423 -0.669 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.696 4.380 -1.743 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.517 4.902 -0.556 1.00 0.00 H new HETATM 169 N NH2 A 14 -4.946 1.751 1.133 1.00 0.00 N TER 172 NH2 A 14