USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot -4:sc= 0.498 USER MOD Single : A 5 THR OG1 : rot 180:sc=-0.00518 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.696 5.339 2.201 1.00 0.00 N ATOM 2 CA GLY A 1 4.589 5.587 1.246 1.00 0.00 C ATOM 3 C GLY A 1 3.583 4.457 1.248 1.00 0.00 C ATOM 4 O GLY A 1 3.903 3.326 0.882 1.00 0.00 O ATOM 0 H1 GLY A 1 6.365 6.135 2.171 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.311 5.246 3.163 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.190 4.462 1.940 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.088 6.520 1.504 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.995 5.710 0.242 1.00 0.00 H new ATOM 10 N CYS A 2 2.373 4.744 1.704 1.00 0.00 N ATOM 11 CA CYS A 2 1.336 3.723 1.807 1.00 0.00 C ATOM 12 C CYS A 2 0.793 3.347 0.429 1.00 0.00 C ATOM 13 O CYS A 2 0.235 2.269 0.242 1.00 0.00 O ATOM 14 CB CYS A 2 0.204 4.211 2.713 1.00 0.00 C ATOM 15 SG CYS A 2 -1.098 2.973 3.027 1.00 0.00 S ATOM 0 H CYS A 2 2.083 5.673 2.009 1.00 0.00 H new ATOM 0 HA CYS A 2 1.780 2.830 2.246 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.628 4.524 3.667 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.251 5.093 2.262 1.00 0.00 H new ATOM 20 N CYS A 3 1.002 4.210 -0.554 1.00 0.00 N ATOM 21 CA CYS A 3 0.557 3.917 -1.907 1.00 0.00 C ATOM 22 C CYS A 3 1.577 3.050 -2.639 1.00 0.00 C ATOM 23 O CYS A 3 1.318 2.574 -3.744 1.00 0.00 O ATOM 24 CB CYS A 3 0.308 5.206 -2.694 1.00 0.00 C ATOM 25 SG CYS A 3 -1.126 6.196 -2.135 1.00 0.00 S ATOM 0 H CYS A 3 1.471 5.109 -0.442 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.381 3.367 -1.834 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.202 5.827 -2.636 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.165 4.950 -3.744 1.00 0.00 H new ATOM 30 N SER A 4 2.749 2.865 -2.038 1.00 0.00 N ATOM 31 CA SER A 4 3.802 2.087 -2.670 1.00 0.00 C ATOM 32 C SER A 4 4.088 0.790 -1.915 1.00 0.00 C ATOM 33 O SER A 4 4.630 -0.153 -2.490 1.00 0.00 O ATOM 34 CB SER A 4 5.082 2.920 -2.788 1.00 0.00 C ATOM 35 OG SER A 4 5.524 3.388 -1.519 1.00 0.00 O ATOM 0 H SER A 4 2.989 3.241 -1.121 1.00 0.00 H new ATOM 0 HA SER A 4 3.453 1.818 -3.667 1.00 0.00 H new ATOM 0 HB2 SER A 4 5.866 2.319 -3.248 1.00 0.00 H new ATOM 0 HB3 SER A 4 4.904 3.769 -3.447 1.00 0.00 H new ATOM 0 HG SER A 4 4.878 3.126 -0.830 1.00 0.00 H new ATOM 41 N THR A 5 3.767 0.739 -0.628 1.00 0.00 N ATOM 42 CA THR A 5 4.056 -0.454 0.152 1.00 0.00 C ATOM 43 C THR A 5 2.884 -1.432 0.089 1.00 0.00 C ATOM 44 O THR A 5 1.747 -1.072 0.404 1.00 0.00 O ATOM 45 CB THR A 5 4.414 -0.088 1.601 1.00 0.00 C ATOM 46 OG1 THR A 5 4.825 -1.240 2.317 1.00 0.00 O ATOM 47 CG2 THR A 5 3.288 0.557 2.379 1.00 0.00 C ATOM 0 H THR A 5 3.316 1.494 -0.112 1.00 0.00 H new ATOM 0 HA THR A 5 4.925 -0.950 -0.281 1.00 0.00 H new ATOM 0 HB THR A 5 5.218 0.643 1.511 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.051 -0.990 3.237 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.627 0.782 3.390 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.985 1.480 1.884 1.00 0.00 H new ATOM 0 HG23 THR A 5 2.439 -0.126 2.424 1.00 0.00 H new ATOM 55 N PRO A 6 3.140 -2.654 -0.428 1.00 0.00 N ATOM 56 CA PRO A 6 2.108 -3.677 -0.659 1.00 0.00 C ATOM 57 C PRO A 6 1.081 -3.846 0.475 1.00 0.00 C ATOM 58 O PRO A 6 -0.111 -3.934 0.188 1.00 0.00 O ATOM 59 CB PRO A 6 2.931 -4.952 -0.840 1.00 0.00 C ATOM 60 CG PRO A 6 4.204 -4.487 -1.461 1.00 0.00 C ATOM 61 CD PRO A 6 4.459 -3.098 -0.927 1.00 0.00 C ATOM 0 HA PRO A 6 1.481 -3.405 -1.508 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.112 -5.447 0.114 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.416 -5.670 -1.479 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.026 -5.157 -1.208 1.00 0.00 H new ATOM 0 HG3 PRO A 6 4.124 -4.476 -2.548 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.203 -3.108 -0.131 1.00 0.00 H new ATOM 0 HD3 PRO A 6 4.834 -2.434 -1.706 1.00 0.00 H new ATOM 69 N PRO A 7 1.507 -3.968 1.765 1.00 0.00 N ATOM 70 CA PRO A 7 0.593 -4.215 2.893 1.00 0.00 C ATOM 71 C PRO A 7 -0.658 -3.332 2.904 1.00 0.00 C ATOM 72 O PRO A 7 -1.744 -3.796 3.253 1.00 0.00 O ATOM 73 CB PRO A 7 1.448 -3.927 4.137 1.00 0.00 C ATOM 74 CG PRO A 7 2.769 -3.447 3.632 1.00 0.00 C ATOM 75 CD PRO A 7 2.899 -3.965 2.231 1.00 0.00 C ATOM 0 HA PRO A 7 0.201 -5.230 2.838 1.00 0.00 H new ATOM 0 HB2 PRO A 7 0.976 -3.174 4.768 1.00 0.00 H new ATOM 0 HB3 PRO A 7 1.566 -4.824 4.745 1.00 0.00 H new ATOM 0 HG2 PRO A 7 2.820 -2.358 3.650 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.581 -3.814 4.259 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.531 -3.323 1.618 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.338 -4.962 2.206 1.00 0.00 H new ATOM 83 N CYS A 8 -0.520 -2.058 2.554 1.00 0.00 N ATOM 84 CA CYS A 8 -1.668 -1.167 2.583 1.00 0.00 C ATOM 85 C CYS A 8 -2.024 -0.675 1.191 1.00 0.00 C ATOM 86 O CYS A 8 -3.171 -0.319 0.928 1.00 0.00 O ATOM 87 CB CYS A 8 -1.426 0.015 3.531 1.00 0.00 C ATOM 88 SG CYS A 8 -0.136 1.183 2.997 1.00 0.00 S ATOM 0 H CYS A 8 0.355 -1.629 2.254 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.515 -1.739 2.962 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.361 0.561 3.651 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.157 -0.376 4.512 1.00 0.00 H new ATOM 93 N ALA A 9 -1.075 -0.761 0.272 1.00 0.00 N ATOM 94 CA ALA A 9 -1.331 -0.400 -1.116 1.00 0.00 C ATOM 95 C ALA A 9 -2.231 -1.430 -1.787 1.00 0.00 C ATOM 96 O ALA A 9 -2.895 -1.133 -2.782 1.00 0.00 O ATOM 97 CB ALA A 9 -0.024 -0.269 -1.878 1.00 0.00 C ATOM 0 H ALA A 9 -0.123 -1.076 0.460 1.00 0.00 H new ATOM 0 HA ALA A 9 -1.843 0.562 -1.128 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -0.232 0.001 -2.913 1.00 0.00 H new ATOM 0 HB2 ALA A 9 0.590 0.505 -1.417 1.00 0.00 H new ATOM 0 HB3 ALA A 9 0.510 -1.219 -1.851 1.00 0.00 H new ATOM 103 N VAL A 10 -2.274 -2.632 -1.214 1.00 0.00 N ATOM 104 CA VAL A 10 -3.100 -3.713 -1.738 1.00 0.00 C ATOM 105 C VAL A 10 -4.575 -3.364 -1.611 1.00 0.00 C ATOM 106 O VAL A 10 -5.379 -3.654 -2.498 1.00 0.00 O ATOM 107 CB VAL A 10 -2.799 -5.039 -1.001 1.00 0.00 C ATOM 108 CG1 VAL A 10 -3.364 -5.066 0.416 1.00 0.00 C ATOM 109 CG2 VAL A 10 -3.292 -6.230 -1.806 1.00 0.00 C ATOM 0 H VAL A 10 -1.741 -2.880 -0.380 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.861 -3.843 -2.793 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.715 -5.107 -0.907 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.123 -6.020 0.886 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.927 -4.254 0.998 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.446 -4.943 0.379 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.069 -7.151 -1.267 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.369 -6.148 -1.954 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.792 -6.246 -2.775 1.00 0.00 H new ATOM 119 N LEU A 11 -4.899 -2.701 -0.512 1.00 0.00 N ATOM 120 CA LEU A 11 -6.257 -2.249 -0.250 1.00 0.00 C ATOM 121 C LEU A 11 -6.700 -1.289 -1.338 1.00 0.00 C ATOM 122 O LEU A 11 -7.647 -1.547 -2.085 1.00 0.00 O ATOM 123 CB LEU A 11 -6.318 -1.538 1.094 1.00 0.00 C ATOM 124 CG LEU A 11 -5.771 -2.367 2.227 1.00 0.00 C ATOM 125 CD1 LEU A 11 -5.401 -1.491 3.407 1.00 0.00 C ATOM 126 CD2 LEU A 11 -6.765 -3.432 2.648 1.00 0.00 C ATOM 0 H LEU A 11 -4.231 -2.462 0.221 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.917 -3.116 -0.235 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.757 -0.605 1.031 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.353 -1.274 1.312 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.868 -2.864 1.872 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -5.009 -2.112 4.212 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.642 -0.771 3.102 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -6.286 -0.959 3.757 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -6.347 -4.017 3.467 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.690 -2.957 2.976 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.974 -4.089 1.803 1.00 0.00 H new ATOM 138 N TYR A 12 -5.948 -0.198 -1.400 1.00 0.00 N ATOM 139 CA TYR A 12 -6.124 0.899 -2.351 1.00 0.00 C ATOM 140 C TYR A 12 -5.346 2.078 -1.799 1.00 0.00 C ATOM 141 O TYR A 12 -5.932 3.096 -1.423 1.00 0.00 O ATOM 142 CB TYR A 12 -7.598 1.288 -2.521 1.00 0.00 C ATOM 143 CG TYR A 12 -7.856 2.197 -3.705 1.00 0.00 C ATOM 144 CD1 TYR A 12 -7.274 1.945 -4.942 1.00 0.00 C ATOM 145 CD2 TYR A 12 -8.686 3.304 -3.587 1.00 0.00 C ATOM 146 CE1 TYR A 12 -7.513 2.769 -6.025 1.00 0.00 C ATOM 147 CE2 TYR A 12 -8.929 4.133 -4.666 1.00 0.00 C ATOM 148 CZ TYR A 12 -8.341 3.861 -5.880 1.00 0.00 C ATOM 149 OH TYR A 12 -8.583 4.684 -6.957 1.00 0.00 O ATOM 0 H TYR A 12 -5.166 -0.044 -0.764 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.767 0.593 -3.335 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.193 0.382 -2.634 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -7.941 1.783 -1.613 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.624 1.090 -5.058 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.150 3.521 -2.636 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -7.054 2.559 -6.980 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.577 4.990 -4.557 1.00 0.00 H new ATOM 0 HH TYR A 12 -9.188 5.406 -6.687 1.00 0.00 H new ATOM 159 N CYS A 13 -4.085 1.798 -1.475 1.00 0.00 N ATOM 160 CA CYS A 13 -3.274 2.702 -0.669 1.00 0.00 C ATOM 161 C CYS A 13 -3.883 2.797 0.728 1.00 0.00 C ATOM 162 O CYS A 13 -3.731 3.799 1.426 1.00 0.00 O ATOM 163 CB CYS A 13 -3.168 4.091 -1.315 1.00 0.00 C ATOM 164 SG CYS A 13 -1.907 5.175 -0.563 1.00 0.00 S ATOM 0 H CYS A 13 -3.602 0.946 -1.761 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.261 2.306 -0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.941 3.970 -2.374 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.138 4.583 -1.251 1.00 0.00 H new HETATM 169 N NH2 A 14 -4.606 1.757 1.139 1.00 0.00 N TER 172 NH2 A 14