USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.411 X(o=-0.41,f=-0.054) 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 -68:sc= 0.0634 USER MOD Single : A 13 SER OG : rot 88:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.505 3.510 -0.413 1.00 0.00 N ATOM 2 CA GLY A 1 -7.043 3.462 -1.819 1.00 0.00 C ATOM 3 C GLY A 1 -6.105 2.317 -1.981 1.00 0.00 C ATOM 4 O GLY A 1 -6.515 1.186 -2.234 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.161 4.307 -0.290 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.992 2.622 -0.177 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.687 3.635 0.217 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.894 3.350 -2.491 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.547 4.396 -2.085 1.00 0.00 H new ATOM 10 N ARG A 2 -4.794 2.573 -1.824 1.00 0.00 N ATOM 11 CA ARG A 2 -3.778 1.568 -1.812 1.00 0.00 C ATOM 12 C ARG A 2 -2.722 2.355 -1.117 1.00 0.00 C ATOM 13 O ARG A 2 -2.954 3.530 -0.821 1.00 0.00 O ATOM 14 CB ARG A 2 -3.253 1.117 -3.204 1.00 0.00 C ATOM 15 CG ARG A 2 -2.909 2.260 -4.180 1.00 0.00 C ATOM 16 CD ARG A 2 -1.934 1.845 -5.295 1.00 0.00 C ATOM 17 NE ARG A 2 -2.527 0.730 -6.105 1.00 0.00 N ATOM 18 CZ ARG A 2 -1.898 0.221 -7.209 1.00 0.00 C ATOM 19 NH1 ARG A 2 -0.699 0.722 -7.626 1.00 0.00 N ATOM 20 NH2 ARG A 2 -2.473 -0.805 -7.901 1.00 0.00 N ATOM 0 H ARG A 2 -4.428 3.517 -1.701 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.114 0.627 -1.375 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.362 0.506 -3.058 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.005 0.479 -3.668 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.829 2.630 -4.632 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -2.475 3.088 -3.619 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -1.719 2.698 -5.938 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.986 1.526 -4.861 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.426 0.339 -5.824 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.259 1.486 -7.113 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -0.242 0.332 -8.451 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.367 -1.189 -7.595 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.009 -1.188 -8.724 1.00 0.00 H new ATOM 34 N CYS A 3 -1.543 1.756 -0.882 1.00 0.00 N ATOM 35 CA CYS A 3 -0.375 2.448 -0.445 1.00 0.00 C ATOM 36 C CYS A 3 0.601 1.727 -1.311 1.00 0.00 C ATOM 37 O CYS A 3 0.426 0.523 -1.519 1.00 0.00 O ATOM 38 CB CYS A 3 -0.052 2.235 1.058 1.00 0.00 C ATOM 39 SG CYS A 3 1.340 3.234 1.668 1.00 0.00 S ATOM 0 H CYS A 3 -1.399 0.753 -1.001 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.418 3.534 -0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.939 2.470 1.646 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.171 1.181 1.225 1.00 0.00 H new ATOM 44 N CYS A 4 1.594 2.445 -1.875 1.00 0.00 N ATOM 45 CA CYS A 4 2.611 1.865 -2.700 1.00 0.00 C ATOM 46 C CYS A 4 3.696 2.907 -2.683 1.00 0.00 C ATOM 47 O CYS A 4 3.651 3.847 -3.471 1.00 0.00 O ATOM 48 CB CYS A 4 2.151 1.603 -4.165 1.00 0.00 C ATOM 49 SG CYS A 4 3.442 0.874 -5.229 1.00 0.00 S ATOM 0 H CYS A 4 1.691 3.453 -1.754 1.00 0.00 H new ATOM 0 HA CYS A 4 2.911 0.885 -2.328 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.288 0.937 -4.150 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.820 2.544 -4.605 1.00 0.00 H new ATOM 54 N HIS A 5 4.672 2.793 -1.762 1.00 0.00 N ATOM 55 CA HIS A 5 5.848 3.612 -1.701 1.00 0.00 C ATOM 56 C HIS A 5 6.530 2.944 -0.535 1.00 0.00 C ATOM 57 O HIS A 5 5.905 2.035 0.017 1.00 0.00 O ATOM 58 CB HIS A 5 5.613 5.135 -1.467 1.00 0.00 C ATOM 59 CG HIS A 5 4.492 5.491 -0.526 1.00 0.00 C ATOM 60 ND1 HIS A 5 3.219 5.762 -0.954 1.00 0.00 N ATOM 61 CD2 HIS A 5 4.507 5.677 0.811 1.00 0.00 C ATOM 62 CE1 HIS A 5 2.488 6.102 0.097 1.00 0.00 C ATOM 63 NE2 HIS A 5 3.248 6.059 1.181 1.00 0.00 N ATOM 0 H HIS A 5 4.640 2.093 -1.021 1.00 0.00 H new ATOM 0 HA HIS A 5 6.400 3.652 -2.640 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.536 5.570 -1.083 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.416 5.605 -2.431 1.00 0.00 H new ATOM 0 HD2 HIS A 5 5.356 5.548 1.466 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.442 6.371 0.074 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.945 6.274 2.131 1.00 0.00 H new ATOM 71 N PRO A 6 7.751 3.272 -0.114 1.00 0.00 N ATOM 72 CA PRO A 6 8.389 2.568 0.991 1.00 0.00 C ATOM 73 C PRO A 6 7.769 2.913 2.317 1.00 0.00 C ATOM 74 O PRO A 6 7.803 2.094 3.234 1.00 0.00 O ATOM 75 CB PRO A 6 9.845 3.053 0.960 1.00 0.00 C ATOM 76 CG PRO A 6 10.101 3.344 -0.520 1.00 0.00 C ATOM 77 CD PRO A 6 8.752 3.896 -0.991 1.00 0.00 C ATOM 0 HA PRO A 6 8.286 1.488 0.883 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.983 3.944 1.573 1.00 0.00 H new ATOM 0 HB3 PRO A 6 10.528 2.294 1.342 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.905 4.067 -0.658 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.384 2.445 -1.067 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.722 4.983 -0.911 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.569 3.648 -2.036 1.00 0.00 H new ATOM 85 N ALA A 7 7.197 4.129 2.449 1.00 0.00 N ATOM 86 CA ALA A 7 6.619 4.604 3.685 1.00 0.00 C ATOM 87 C ALA A 7 5.197 4.130 3.761 1.00 0.00 C ATOM 88 O ALA A 7 4.256 4.914 3.855 1.00 0.00 O ATOM 89 CB ALA A 7 6.632 6.142 3.801 1.00 0.00 C ATOM 0 H ALA A 7 7.132 4.800 1.683 1.00 0.00 H new ATOM 0 HA ALA A 7 7.223 4.209 4.502 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.185 6.439 4.750 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.660 6.502 3.756 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.060 6.574 2.980 1.00 0.00 H new ATOM 95 N CYS A 8 5.019 2.802 3.706 1.00 0.00 N ATOM 96 CA CYS A 8 3.742 2.160 3.837 1.00 0.00 C ATOM 97 C CYS A 8 3.861 1.409 5.118 1.00 0.00 C ATOM 98 O CYS A 8 3.591 1.945 6.190 1.00 0.00 O ATOM 99 CB CYS A 8 3.413 1.220 2.644 1.00 0.00 C ATOM 100 SG CYS A 8 3.001 2.180 1.162 1.00 0.00 S ATOM 0 H CYS A 8 5.788 2.147 3.565 1.00 0.00 H new ATOM 0 HA CYS A 8 2.921 2.877 3.836 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.266 0.574 2.438 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.577 0.571 2.906 1.00 0.00 H new ATOM 105 N GLY A 9 4.276 0.138 5.050 1.00 0.00 N ATOM 106 CA GLY A 9 4.323 -0.741 6.173 1.00 0.00 C ATOM 107 C GLY A 9 3.934 -1.955 5.426 1.00 0.00 C ATOM 108 O GLY A 9 4.163 -2.007 4.214 1.00 0.00 O ATOM 0 H GLY A 9 4.591 -0.296 4.182 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.310 -0.809 6.631 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.622 -0.474 6.964 1.00 0.00 H new ATOM 112 N LYS A 10 3.242 -2.912 6.072 1.00 0.00 N ATOM 113 CA LYS A 10 2.743 -4.107 5.427 1.00 0.00 C ATOM 114 C LYS A 10 1.418 -3.785 4.784 1.00 0.00 C ATOM 115 O LYS A 10 0.434 -4.500 4.958 1.00 0.00 O ATOM 116 CB LYS A 10 2.544 -5.262 6.437 1.00 0.00 C ATOM 117 CG LYS A 10 3.840 -5.632 7.175 1.00 0.00 C ATOM 118 CD LYS A 10 3.666 -6.799 8.158 1.00 0.00 C ATOM 119 CE LYS A 10 4.984 -7.200 8.835 1.00 0.00 C ATOM 120 NZ LYS A 10 4.785 -8.347 9.750 1.00 0.00 N ATOM 0 H LYS A 10 3.020 -2.862 7.066 1.00 0.00 H new ATOM 0 HA LYS A 10 3.474 -4.430 4.686 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.785 -4.976 7.165 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.167 -6.139 5.911 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.605 -5.893 6.444 1.00 0.00 H new ATOM 0 HG3 LYS A 10 4.203 -4.759 7.718 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.939 -6.521 8.921 1.00 0.00 H new ATOM 0 HD3 LYS A 10 3.258 -7.659 7.627 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.722 -7.460 8.076 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.384 -6.352 9.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.691 -8.598 10.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.098 -8.088 10.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.426 -9.162 9.212 1.00 0.00 H new ATOM 134 N TYR A 11 1.376 -2.664 4.040 1.00 0.00 N ATOM 135 CA TYR A 11 0.166 -2.105 3.494 1.00 0.00 C ATOM 136 C TYR A 11 0.438 -1.844 2.052 1.00 0.00 C ATOM 137 O TYR A 11 -0.376 -1.224 1.366 1.00 0.00 O ATOM 138 CB TYR A 11 -0.214 -0.742 4.133 1.00 0.00 C ATOM 139 CG TYR A 11 -0.319 -0.874 5.629 1.00 0.00 C ATOM 140 CD1 TYR A 11 -1.234 -1.771 6.208 1.00 0.00 C ATOM 141 CD2 TYR A 11 0.514 -0.119 6.473 1.00 0.00 C ATOM 142 CE1 TYR A 11 -1.302 -1.923 7.598 1.00 0.00 C ATOM 143 CE2 TYR A 11 0.445 -0.263 7.864 1.00 0.00 C ATOM 144 CZ TYR A 11 -0.465 -1.168 8.428 1.00 0.00 C ATOM 145 OH TYR A 11 -0.552 -1.328 9.827 1.00 0.00 O ATOM 0 H TYR A 11 2.210 -2.125 3.808 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.650 -2.803 3.680 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.536 0.007 3.880 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.163 -0.394 3.725 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.891 -2.348 5.574 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.216 0.581 6.043 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.001 -2.624 8.030 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.092 0.322 8.501 1.00 0.00 H new ATOM 0 HH TYR A 11 0.094 -0.735 10.265 1.00 0.00 H new ATOM 155 N TYR A 12 1.603 -2.325 1.562 1.00 0.00 N ATOM 156 CA TYR A 12 2.109 -2.125 0.227 1.00 0.00 C ATOM 157 C TYR A 12 1.230 -2.942 -0.682 1.00 0.00 C ATOM 158 O TYR A 12 1.377 -4.156 -0.800 1.00 0.00 O ATOM 159 CB TYR A 12 3.594 -2.567 0.122 1.00 0.00 C ATOM 160 CG TYR A 12 4.214 -2.233 -1.210 1.00 0.00 C ATOM 161 CD1 TYR A 12 4.814 -0.984 -1.431 1.00 0.00 C ATOM 162 CD2 TYR A 12 4.239 -3.193 -2.235 1.00 0.00 C ATOM 163 CE1 TYR A 12 5.437 -0.704 -2.655 1.00 0.00 C ATOM 164 CE2 TYR A 12 4.860 -2.917 -3.459 1.00 0.00 C ATOM 165 CZ TYR A 12 5.468 -1.672 -3.670 1.00 0.00 C ATOM 166 OH TYR A 12 6.115 -1.376 -4.894 1.00 0.00 O ATOM 0 H TYR A 12 2.232 -2.889 2.134 1.00 0.00 H new ATOM 0 HA TYR A 12 2.086 -1.071 -0.051 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.168 -2.086 0.914 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.660 -3.642 0.288 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.796 -0.234 -0.654 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.774 -4.155 -2.077 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.895 0.261 -2.817 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.871 -3.663 -4.240 1.00 0.00 H new ATOM 0 HH TYR A 12 5.610 -0.685 -5.372 1.00 0.00 H new ATOM 176 N SER A 13 0.255 -2.258 -1.302 1.00 0.00 N ATOM 177 CA SER A 13 -0.884 -2.875 -1.920 1.00 0.00 C ATOM 178 C SER A 13 -0.837 -2.407 -3.326 1.00 0.00 C ATOM 179 O SER A 13 -1.815 -1.895 -3.867 1.00 0.00 O ATOM 180 CB SER A 13 -2.212 -2.417 -1.269 1.00 0.00 C ATOM 181 OG SER A 13 -2.211 -2.701 0.127 1.00 0.00 O ATOM 0 H SER A 13 0.255 -1.241 -1.378 1.00 0.00 H new ATOM 0 HA SER A 13 -0.850 -3.960 -1.819 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.351 -1.348 -1.428 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.051 -2.922 -1.748 1.00 0.00 H new ATOM 0 HG SER A 13 -1.815 -1.948 0.614 1.00 0.00 H new ATOM 187 N CYS A 14 0.329 -2.585 -3.972 1.00 0.00 N ATOM 188 CA CYS A 14 0.584 -2.055 -5.287 1.00 0.00 C ATOM 189 C CYS A 14 0.049 -3.039 -6.351 1.00 0.00 C ATOM 190 O CYS A 14 0.748 -3.412 -7.296 1.00 0.00 O ATOM 191 CB CYS A 14 2.096 -1.798 -5.505 1.00 0.00 C ATOM 192 SG CYS A 14 2.421 -0.321 -6.515 1.00 0.00 S ATOM 0 H CYS A 14 1.113 -3.106 -3.579 1.00 0.00 H new ATOM 0 HA CYS A 14 0.068 -1.099 -5.382 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.584 -1.685 -4.537 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.542 -2.668 -5.987 1.00 0.00 H new HETATM 197 N NH2 A 15 -1.227 -3.474 -6.162 1.00 0.00 N TER 200 NH2 A 15