USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 94 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+ 133:sc= 0.00913 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.348 X(o=-0.35,f=-0.0032) 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 TYR OH : rot -115:sc= 1.25 USER MOD Single : A 13 SER OG : rot 68:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.752 3.033 -1.057 1.00 0.00 N ATOM 2 CA GLY A 1 -7.564 3.022 -0.177 1.00 0.00 C ATOM 3 C GLY A 1 -6.628 1.959 -0.636 1.00 0.00 C ATOM 4 O GLY A 1 -7.030 0.824 -0.881 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.614 3.067 -0.476 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.718 3.868 -1.676 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.761 2.171 -1.639 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.070 3.993 -0.200 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.862 2.840 0.855 1.00 0.00 H new ATOM 10 N ARG A 2 -5.335 2.307 -0.757 1.00 0.00 N ATOM 11 CA ARG A 2 -4.270 1.384 -0.979 1.00 0.00 C ATOM 12 C ARG A 2 -3.140 2.313 -0.692 1.00 0.00 C ATOM 13 O ARG A 2 -3.404 3.464 -0.331 1.00 0.00 O ATOM 14 CB ARG A 2 -4.173 0.755 -2.393 1.00 0.00 C ATOM 15 CG ARG A 2 -4.232 1.721 -3.589 1.00 0.00 C ATOM 16 CD ARG A 2 -4.077 0.967 -4.920 1.00 0.00 C ATOM 17 NE ARG A 2 -4.388 1.887 -6.064 1.00 0.00 N ATOM 18 CZ ARG A 2 -4.527 1.428 -7.347 1.00 0.00 C ATOM 19 NH1 ARG A 2 -4.363 0.105 -7.638 1.00 0.00 N ATOM 20 NH2 ARG A 2 -4.848 2.309 -8.340 1.00 0.00 N ATOM 0 H ARG A 2 -5.020 3.275 -0.697 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.348 0.473 -0.385 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.238 0.197 -2.453 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.983 0.033 -2.500 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.181 2.258 -3.580 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.443 2.467 -3.497 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.061 0.584 -5.015 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.746 0.106 -4.941 1.00 0.00 H new ATOM 0 HE ARG A 2 -4.499 2.884 -5.881 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.134 -0.556 -6.896 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.469 -0.223 -8.598 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.981 3.297 -8.122 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.954 1.979 -9.299 1.00 0.00 H new ATOM 34 N CYS A 3 -1.880 1.868 -0.835 1.00 0.00 N ATOM 35 CA CYS A 3 -0.747 2.683 -0.544 1.00 0.00 C ATOM 36 C CYS A 3 0.244 2.067 -1.468 1.00 0.00 C ATOM 37 O CYS A 3 0.104 0.888 -1.803 1.00 0.00 O ATOM 38 CB CYS A 3 -0.270 2.514 0.915 1.00 0.00 C ATOM 39 SG CYS A 3 0.933 3.755 1.457 1.00 0.00 S ATOM 0 H CYS A 3 -1.646 0.929 -1.157 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.923 3.752 -0.661 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.137 2.553 1.575 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.172 1.524 1.028 1.00 0.00 H new ATOM 44 N CYS A 4 1.244 2.845 -1.913 1.00 0.00 N ATOM 45 CA CYS A 4 2.233 2.366 -2.826 1.00 0.00 C ATOM 46 C CYS A 4 3.307 3.393 -2.692 1.00 0.00 C ATOM 47 O CYS A 4 3.384 4.341 -3.468 1.00 0.00 O ATOM 48 CB CYS A 4 1.725 2.267 -4.293 1.00 0.00 C ATOM 49 SG CYS A 4 2.952 1.689 -5.517 1.00 0.00 S ATOM 0 H CYS A 4 1.369 3.819 -1.636 1.00 0.00 H new ATOM 0 HA CYS A 4 2.550 1.348 -2.599 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.869 1.593 -4.317 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.366 3.249 -4.601 1.00 0.00 H new ATOM 54 N HIS A 5 4.167 3.239 -1.674 1.00 0.00 N ATOM 55 CA HIS A 5 5.431 3.896 -1.641 1.00 0.00 C ATOM 56 C HIS A 5 6.135 2.932 -0.730 1.00 0.00 C ATOM 57 O HIS A 5 5.409 2.303 0.044 1.00 0.00 O ATOM 58 CB HIS A 5 5.428 5.349 -1.088 1.00 0.00 C ATOM 59 CG HIS A 5 4.603 5.588 0.150 1.00 0.00 C ATOM 60 ND1 HIS A 5 3.632 6.555 0.219 1.00 0.00 N ATOM 61 CD2 HIS A 5 4.746 5.083 1.395 1.00 0.00 C ATOM 62 CE1 HIS A 5 3.206 6.630 1.473 1.00 0.00 C ATOM 63 NE2 HIS A 5 3.868 5.748 2.207 1.00 0.00 N ATOM 0 H HIS A 5 3.982 2.650 -0.862 1.00 0.00 H new ATOM 0 HA HIS A 5 5.870 4.072 -2.623 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.458 5.636 -0.874 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.068 6.014 -1.873 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.427 4.300 1.694 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.443 7.302 1.837 1.00 0.00 H new ATOM 0 HE2 HIS A 5 3.744 5.591 3.207 1.00 0.00 H new ATOM 71 N PRO A 6 7.453 2.726 -0.769 1.00 0.00 N ATOM 72 CA PRO A 6 8.077 1.579 -0.121 1.00 0.00 C ATOM 73 C PRO A 6 7.968 1.611 1.384 1.00 0.00 C ATOM 74 O PRO A 6 7.938 0.551 2.002 1.00 0.00 O ATOM 75 CB PRO A 6 9.560 1.654 -0.523 1.00 0.00 C ATOM 76 CG PRO A 6 9.591 2.423 -1.852 1.00 0.00 C ATOM 77 CD PRO A 6 8.279 3.219 -1.879 1.00 0.00 C ATOM 0 HA PRO A 6 7.580 0.661 -0.433 1.00 0.00 H new ATOM 0 HB2 PRO A 6 10.147 2.166 0.239 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.986 0.657 -0.637 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.456 3.085 -1.905 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.658 1.742 -2.701 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.473 4.286 -1.770 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.766 3.084 -2.831 1.00 0.00 H new ATOM 85 N ALA A 7 7.948 2.813 1.996 1.00 0.00 N ATOM 86 CA ALA A 7 7.879 2.941 3.426 1.00 0.00 C ATOM 87 C ALA A 7 6.464 3.295 3.758 1.00 0.00 C ATOM 88 O ALA A 7 6.186 4.426 4.147 1.00 0.00 O ATOM 89 CB ALA A 7 8.796 4.054 3.962 1.00 0.00 C ATOM 0 H ALA A 7 7.980 3.702 1.498 1.00 0.00 H new ATOM 0 HA ALA A 7 8.203 2.006 3.882 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.706 4.109 5.047 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.830 3.834 3.694 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.503 5.009 3.525 1.00 0.00 H new ATOM 95 N CYS A 8 5.531 2.335 3.601 1.00 0.00 N ATOM 96 CA CYS A 8 4.157 2.554 3.979 1.00 0.00 C ATOM 97 C CYS A 8 3.908 1.757 5.219 1.00 0.00 C ATOM 98 O CYS A 8 3.695 2.310 6.295 1.00 0.00 O ATOM 99 CB CYS A 8 3.127 2.203 2.874 1.00 0.00 C ATOM 100 SG CYS A 8 1.528 3.000 3.238 1.00 0.00 S ATOM 0 H CYS A 8 5.722 1.410 3.215 1.00 0.00 H new ATOM 0 HA CYS A 8 4.014 3.621 4.149 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.495 2.534 1.903 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.999 1.122 2.814 1.00 0.00 H new ATOM 105 N GLY A 9 3.921 0.421 5.106 1.00 0.00 N ATOM 106 CA GLY A 9 3.594 -0.448 6.189 1.00 0.00 C ATOM 107 C GLY A 9 3.098 -1.585 5.377 1.00 0.00 C ATOM 108 O GLY A 9 3.374 -1.623 4.174 1.00 0.00 O ATOM 0 H GLY A 9 4.164 -0.067 4.244 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.455 -0.706 6.806 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.837 -0.035 6.855 1.00 0.00 H new ATOM 112 N LYS A 10 2.283 -2.492 5.957 1.00 0.00 N ATOM 113 CA LYS A 10 1.773 -3.665 5.282 1.00 0.00 C ATOM 114 C LYS A 10 0.540 -3.311 4.484 1.00 0.00 C ATOM 115 O LYS A 10 -0.391 -4.107 4.380 1.00 0.00 O ATOM 116 CB LYS A 10 1.391 -4.787 6.283 1.00 0.00 C ATOM 117 CG LYS A 10 2.493 -5.127 7.305 1.00 0.00 C ATOM 118 CD LYS A 10 2.234 -6.424 8.096 1.00 0.00 C ATOM 119 CE LYS A 10 0.954 -6.409 8.951 1.00 0.00 C ATOM 120 NZ LYS A 10 0.743 -7.718 9.615 1.00 0.00 N ATOM 0 H LYS A 10 1.966 -2.412 6.923 1.00 0.00 H new ATOM 0 HA LYS A 10 2.567 -4.026 4.629 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.492 -4.487 6.822 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.141 -5.688 5.723 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.445 -5.216 6.782 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.592 -4.299 8.007 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.177 -7.256 7.395 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.088 -6.614 8.747 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.024 -5.623 9.703 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.095 -6.173 8.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.126 -7.682 10.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.654 -8.462 8.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 1.553 -7.929 10.232 1.00 0.00 H new ATOM 134 N TYR A 11 0.533 -2.091 3.912 1.00 0.00 N ATOM 135 CA TYR A 11 -0.532 -1.539 3.117 1.00 0.00 C ATOM 136 C TYR A 11 0.035 -1.342 1.744 1.00 0.00 C ATOM 137 O TYR A 11 -0.672 -0.930 0.822 1.00 0.00 O ATOM 138 CB TYR A 11 -0.999 -0.150 3.626 1.00 0.00 C ATOM 139 CG TYR A 11 -1.337 -0.203 5.095 1.00 0.00 C ATOM 140 CD1 TYR A 11 -2.507 -0.838 5.548 1.00 0.00 C ATOM 141 CD2 TYR A 11 -0.472 0.377 6.041 1.00 0.00 C ATOM 142 CE1 TYR A 11 -2.810 -0.882 6.915 1.00 0.00 C ATOM 143 CE2 TYR A 11 -0.766 0.332 7.408 1.00 0.00 C ATOM 144 CZ TYR A 11 -1.940 -0.297 7.847 1.00 0.00 C ATOM 145 OH TYR A 11 -2.240 -0.321 9.227 1.00 0.00 O ATOM 0 H TYR A 11 1.319 -1.448 4.009 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.388 -2.213 3.154 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.215 0.587 3.455 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.871 0.175 3.059 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -3.178 -1.296 4.836 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.432 0.864 5.707 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.714 -1.367 7.252 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.091 0.780 8.123 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.526 0.130 9.725 1.00 0.00 H new ATOM 155 N TYR A 12 1.346 -1.636 1.585 1.00 0.00 N ATOM 156 CA TYR A 12 2.105 -1.475 0.375 1.00 0.00 C ATOM 157 C TYR A 12 1.534 -2.397 -0.667 1.00 0.00 C ATOM 158 O TYR A 12 1.761 -3.605 -0.656 1.00 0.00 O ATOM 159 CB TYR A 12 3.604 -1.805 0.621 1.00 0.00 C ATOM 160 CG TYR A 12 4.448 -1.681 -0.618 1.00 0.00 C ATOM 161 CD1 TYR A 12 4.618 -0.439 -1.247 1.00 0.00 C ATOM 162 CD2 TYR A 12 5.050 -2.818 -1.177 1.00 0.00 C ATOM 163 CE1 TYR A 12 5.389 -0.323 -2.409 1.00 0.00 C ATOM 164 CE2 TYR A 12 5.818 -2.714 -2.339 1.00 0.00 C ATOM 165 CZ TYR A 12 5.969 -1.471 -2.968 1.00 0.00 C ATOM 166 OH TYR A 12 6.547 -1.429 -4.251 1.00 0.00 O ATOM 0 H TYR A 12 1.909 -2.009 2.350 1.00 0.00 H new ATOM 0 HA TYR A 12 2.043 -0.441 0.036 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.996 -1.137 1.388 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.687 -2.820 1.010 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.148 0.439 -0.829 1.00 0.00 H new ATOM 0 HD2 TYR A 12 4.919 -3.781 -0.706 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.536 0.642 -2.871 1.00 0.00 H new ATOM 0 HE2 TYR A 12 6.295 -3.591 -2.752 1.00 0.00 H new ATOM 0 HH TYR A 12 6.040 -2.008 -4.858 1.00 0.00 H new ATOM 176 N SER A 13 0.758 -1.821 -1.598 1.00 0.00 N ATOM 177 CA SER A 13 -0.060 -2.574 -2.501 1.00 0.00 C ATOM 178 C SER A 13 0.553 -2.501 -3.866 1.00 0.00 C ATOM 179 O SER A 13 -0.151 -2.475 -4.871 1.00 0.00 O ATOM 180 CB SER A 13 -1.482 -1.986 -2.520 1.00 0.00 C ATOM 181 OG SER A 13 -2.039 -1.998 -1.203 1.00 0.00 O ATOM 0 H SER A 13 0.695 -0.811 -1.729 1.00 0.00 H new ATOM 0 HA SER A 13 -0.121 -3.615 -2.182 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.456 -0.966 -2.903 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.113 -2.564 -3.195 1.00 0.00 H new ATOM 0 HG SER A 13 -1.553 -1.363 -0.637 1.00 0.00 H new ATOM 187 N CYS A 14 1.899 -2.493 -3.925 1.00 0.00 N ATOM 188 CA CYS A 14 2.630 -2.629 -5.162 1.00 0.00 C ATOM 189 C CYS A 14 3.742 -3.658 -4.901 1.00 0.00 C ATOM 190 O CYS A 14 4.927 -3.372 -5.141 1.00 0.00 O ATOM 191 CB CYS A 14 3.319 -1.323 -5.619 1.00 0.00 C ATOM 192 SG CYS A 14 2.158 -0.053 -6.191 1.00 0.00 S ATOM 0 H CYS A 14 2.495 -2.391 -3.104 1.00 0.00 H new ATOM 0 HA CYS A 14 1.924 -2.917 -5.941 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.905 -0.922 -4.792 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.018 -1.553 -6.423 1.00 0.00 H new HETATM 197 N NH2 A 15 3.353 -4.859 -4.382 1.00 0.00 N TER 200 NH2 A 15