USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 63 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 Single : A 4 ASN :FLIP amide:sc= -0.825 F(o=-1.8!,f=-0.83) USER MOD Single : A 7 CYS SG : rot 180:sc= -4.43! USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N ASN A 4 -3.610 -0.187 1.012 1.00 0.00 N ATOM 43 CA ASN A 4 -4.205 -1.498 0.816 1.00 0.00 C ATOM 44 C ASN A 4 -3.216 -2.576 1.266 1.00 0.00 C ATOM 45 O ASN A 4 -2.003 -2.385 1.179 1.00 0.00 O ATOM 46 CB ASN A 4 -4.529 -1.740 -0.659 1.00 0.00 C ATOM 47 CG ASN A 4 -6.015 -2.051 -0.851 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.264 -3.309 -1.202 1.00 0.00 O flip ATOM 49 ND2 ASN A 4 -6.878 -1.203 -0.690 1.00 0.00 N flip ATOM 0 HA ASN A 4 -5.125 -1.541 1.400 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.260 -0.860 -1.243 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -3.929 -2.568 -1.036 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -6.617 -0.255 -0.420 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -7.860 -1.443 -0.825 1.00 0.00 H new ATOM 56 N PRO A 5 -3.785 -3.712 1.750 1.00 0.00 N ATOM 57 CA PRO A 5 -2.967 -4.820 2.214 1.00 0.00 C ATOM 58 C PRO A 5 -2.359 -5.583 1.035 1.00 0.00 C ATOM 59 O PRO A 5 -1.266 -6.136 1.147 1.00 0.00 O ATOM 60 CB PRO A 5 -3.901 -5.673 3.056 1.00 0.00 C ATOM 61 CG PRO A 5 -5.310 -5.269 2.654 1.00 0.00 C ATOM 62 CD PRO A 5 -5.217 -3.972 1.867 1.00 0.00 C ATOM 0 HA PRO A 5 -2.110 -4.493 2.802 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.732 -6.734 2.873 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.734 -5.502 4.119 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.773 -6.049 2.050 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.935 -5.136 3.537 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.683 -4.069 0.887 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.726 -3.158 2.383 1.00 0.00 H new ATOM 70 N ALA A 6 -3.094 -5.589 -0.067 1.00 0.00 N ATOM 71 CA ALA A 6 -2.641 -6.276 -1.265 1.00 0.00 C ATOM 72 C ALA A 6 -1.424 -5.547 -1.837 1.00 0.00 C ATOM 73 O ALA A 6 -0.767 -6.048 -2.748 1.00 0.00 O ATOM 74 CB ALA A 6 -3.792 -6.365 -2.269 1.00 0.00 C ATOM 0 H ALA A 6 -4.000 -5.129 -0.156 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.334 -7.295 -1.030 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.452 -6.880 -3.167 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.620 -6.918 -1.825 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.125 -5.361 -2.531 1.00 0.00 H new ATOM 80 N CYS A 7 -1.162 -4.373 -1.279 1.00 0.00 N ATOM 81 CA CYS A 7 -0.036 -3.569 -1.722 1.00 0.00 C ATOM 82 C CYS A 7 1.249 -4.205 -1.185 1.00 0.00 C ATOM 83 O CYS A 7 2.307 -4.090 -1.801 1.00 0.00 O ATOM 84 CB CYS A 7 -0.175 -2.110 -1.286 1.00 0.00 C ATOM 85 SG CYS A 7 -1.764 -1.323 -1.738 1.00 0.00 S ATOM 0 H CYS A 7 -1.710 -3.960 -0.524 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.005 -3.552 -2.811 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.053 -2.055 -0.204 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.638 -1.534 -1.728 1.00 0.00 H new ATOM 0 HG CYS A 7 -1.774 -0.093 -1.319 1.00 0.00 H new ATOM 90 N GLY A 8 1.114 -4.860 -0.042 1.00 0.00 N ATOM 91 CA GLY A 8 2.250 -5.514 0.584 1.00 0.00 C ATOM 92 C GLY A 8 3.440 -4.559 0.694 1.00 0.00 C ATOM 93 O GLY A 8 3.439 -3.654 1.527 1.00 0.00 O ATOM 0 H GLY A 8 0.235 -4.952 0.467 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.969 -5.867 1.576 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.535 -6.391 0.003 1.00 0.00 H new ATOM 97 N PRO A 9 4.453 -4.798 -0.181 1.00 0.00 N ATOM 98 CA PRO A 9 5.646 -3.970 -0.191 1.00 0.00 C ATOM 99 C PRO A 9 5.365 -2.610 -0.834 1.00 0.00 C ATOM 100 O PRO A 9 6.275 -1.800 -1.007 1.00 0.00 O ATOM 101 CB PRO A 9 6.684 -4.782 -0.949 1.00 0.00 C ATOM 102 CG PRO A 9 5.904 -5.824 -1.734 1.00 0.00 C ATOM 103 CD PRO A 9 4.488 -5.860 -1.183 1.00 0.00 C ATOM 0 HA PRO A 9 6.001 -3.733 0.812 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.267 -4.146 -1.615 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.387 -5.255 -0.263 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.894 -5.574 -2.795 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.375 -6.803 -1.641 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.753 -5.687 -1.969 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.260 -6.830 -0.740 1.00 0.00 H new ATOM 111 N LYS A 10 4.101 -2.402 -1.172 1.00 0.00 N ATOM 112 CA LYS A 10 3.688 -1.155 -1.793 1.00 0.00 C ATOM 113 C LYS A 10 2.729 -0.416 -0.856 1.00 0.00 C ATOM 114 O LYS A 10 2.281 0.688 -1.164 1.00 0.00 O ATOM 115 CB LYS A 10 3.109 -1.414 -3.185 1.00 0.00 C ATOM 116 CG LYS A 10 2.844 -0.101 -3.923 1.00 0.00 C ATOM 117 CD LYS A 10 1.398 -0.031 -4.417 1.00 0.00 C ATOM 118 CE LYS A 10 1.202 -0.892 -5.666 1.00 0.00 C ATOM 119 NZ LYS A 10 0.307 -0.214 -6.628 1.00 0.00 N ATOM 0 H LYS A 10 3.349 -3.076 -1.028 1.00 0.00 H new ATOM 0 HA LYS A 10 4.549 -0.504 -1.948 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.802 -2.026 -3.762 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.181 -1.979 -3.097 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.046 0.740 -3.260 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.526 -0.011 -4.769 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.724 -0.368 -3.629 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.136 1.003 -4.639 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.166 -1.089 -6.134 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.781 -1.858 -5.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.185 -0.812 -7.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.619 -0.048 -6.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.724 0.696 -6.908 1.00 0.00 H new ATOM 133 N TYR A 11 2.442 -1.055 0.268 1.00 0.00 N ATOM 134 CA TYR A 11 1.545 -0.472 1.252 1.00 0.00 C ATOM 135 C TYR A 11 2.138 0.807 1.846 1.00 0.00 C ATOM 136 O TYR A 11 3.172 0.764 2.512 1.00 0.00 O ATOM 137 CB TYR A 11 1.401 -1.517 2.361 1.00 0.00 C ATOM 138 CG TYR A 11 0.523 -1.065 3.530 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.779 -0.668 3.302 1.00 0.00 C ATOM 140 CD2 TYR A 11 1.033 -1.056 4.812 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.605 -0.243 4.402 1.00 0.00 C ATOM 142 CE2 TYR A 11 0.207 -0.631 5.912 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.071 -0.245 5.653 1.00 0.00 C ATOM 144 OH TYR A 11 -1.851 0.156 6.692 1.00 0.00 O ATOM 0 H TYR A 11 2.814 -1.971 0.520 1.00 0.00 H new ATOM 0 HA TYR A 11 0.590 -0.212 0.795 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.981 -2.428 1.935 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.391 -1.769 2.740 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.178 -0.676 2.299 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.052 -1.368 4.990 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.625 0.070 4.238 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.594 -0.619 6.920 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.339 0.102 7.526 1.00 0.00 H new ATOM 154 N SER A 12 1.458 1.913 1.584 1.00 0.00 N ATOM 155 CA SER A 12 1.905 3.202 2.085 1.00 0.00 C ATOM 156 C SER A 12 0.699 4.055 2.482 1.00 0.00 C ATOM 157 O SER A 12 0.223 4.869 1.692 1.00 0.00 O ATOM 158 CB SER A 12 2.754 3.934 1.042 1.00 0.00 C ATOM 159 OG SER A 12 4.024 4.317 1.562 1.00 0.00 O ATOM 0 H SER A 12 0.601 1.944 1.032 1.00 0.00 H new ATOM 0 HA SER A 12 2.526 3.031 2.964 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.897 3.290 0.174 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.221 4.820 0.698 1.00 0.00 H new ATOM 0 HG SER A 12 4.536 4.779 0.866 1.00 0.00 H new ATOM 165 N CYS A 13 0.241 3.840 3.707 1.00 0.00 N ATOM 166 CA CYS A 13 -0.900 4.580 4.218 1.00 0.00 C ATOM 167 C CYS A 13 -0.735 4.732 5.732 1.00 0.00 C ATOM 168 O CYS A 13 -0.333 5.791 6.212 1.00 0.00 O ATOM 169 CB CYS A 13 -2.223 3.903 3.854 1.00 0.00 C ATOM 170 SG CYS A 13 -3.707 4.664 4.607 1.00 0.00 S ATOM 0 H CYS A 13 0.639 3.165 4.360 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.933 5.567 3.756 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.336 3.916 2.770 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.175 2.857 4.157 1.00 0.00 H new ATOM 0 HG CYS A 13 -4.767 4.013 4.230 1.00 0.00 H new