USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=5 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= 0.0814 (180deg=0) USER MOD Single : A 5 HIS :FLIP no HD1:sc= -0.884 F(o=-1.7,f=-0.88) 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 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.175 2.418 0.023 1.00 0.00 N ATOM 2 CA GLY A 1 -7.054 3.087 -0.679 1.00 0.00 C ATOM 3 C GLY A 1 -6.081 2.075 -1.189 1.00 0.00 C ATOM 4 O GLY A 1 -6.378 0.886 -1.299 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.078 2.818 -0.304 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.154 1.399 -0.182 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.081 2.567 1.048 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.439 3.681 -1.508 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.550 3.775 -0.000 1.00 0.00 H new ATOM 10 N ARG A 2 -4.857 2.521 -1.517 1.00 0.00 N ATOM 11 CA ARG A 2 -3.796 1.655 -1.903 1.00 0.00 C ATOM 12 C ARG A 2 -2.671 2.571 -1.603 1.00 0.00 C ATOM 13 O ARG A 2 -2.912 3.733 -1.268 1.00 0.00 O ATOM 14 CB ARG A 2 -3.817 1.189 -3.384 1.00 0.00 C ATOM 15 CG ARG A 2 -3.903 2.279 -4.475 1.00 0.00 C ATOM 16 CD ARG A 2 -2.563 2.847 -4.979 1.00 0.00 C ATOM 17 NE ARG A 2 -1.722 1.712 -5.503 1.00 0.00 N ATOM 18 CZ ARG A 2 -0.818 1.844 -6.520 1.00 0.00 C ATOM 19 NH1 ARG A 2 -0.574 3.055 -7.103 1.00 0.00 N ATOM 20 NH2 ARG A 2 -0.154 0.735 -6.965 1.00 0.00 N ATOM 0 H ARG A 2 -4.601 3.508 -1.513 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.796 0.687 -1.402 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.916 0.603 -3.565 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -4.665 0.517 -3.513 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.443 1.868 -5.328 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -4.500 3.104 -4.088 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -2.736 3.583 -5.765 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -2.043 3.361 -4.171 1.00 0.00 H new ATOM 0 HE ARG A 2 -1.833 0.793 -5.075 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.071 3.885 -6.781 1.00 0.00 H new ATOM 0 HH12 ARG A 2 0.105 3.129 -7.860 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.336 -0.174 -6.539 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.524 0.816 -7.723 1.00 0.00 H new ATOM 34 N CYS A 3 -1.431 2.079 -1.699 1.00 0.00 N ATOM 35 CA CYS A 3 -0.252 2.829 -1.441 1.00 0.00 C ATOM 36 C CYS A 3 0.659 1.944 -2.215 1.00 0.00 C ATOM 37 O CYS A 3 0.292 0.789 -2.456 1.00 0.00 O ATOM 38 CB CYS A 3 0.123 2.847 0.069 1.00 0.00 C ATOM 39 SG CYS A 3 1.777 3.504 0.448 1.00 0.00 S ATOM 0 H CYS A 3 -1.242 1.114 -1.969 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.275 3.888 -1.697 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.618 3.441 0.604 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.056 1.830 0.456 1.00 0.00 H new ATOM 44 N CYS A 4 1.833 2.450 -2.624 1.00 0.00 N ATOM 45 CA CYS A 4 2.883 1.634 -3.147 1.00 0.00 C ATOM 46 C CYS A 4 4.098 2.472 -2.901 1.00 0.00 C ATOM 47 O CYS A 4 4.555 3.178 -3.794 1.00 0.00 O ATOM 48 CB CYS A 4 2.755 1.298 -4.657 1.00 0.00 C ATOM 49 SG CYS A 4 4.080 0.199 -5.264 1.00 0.00 S ATOM 0 H CYS A 4 2.059 3.444 -2.591 1.00 0.00 H new ATOM 0 HA CYS A 4 2.889 0.653 -2.672 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.789 0.826 -4.837 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.769 2.224 -5.231 1.00 0.00 H new ATOM 54 N HIS A 5 4.642 2.441 -1.672 1.00 0.00 N ATOM 55 CA HIS A 5 5.941 2.964 -1.391 1.00 0.00 C ATOM 56 C HIS A 5 6.142 2.361 -0.035 1.00 0.00 C ATOM 57 O HIS A 5 5.129 2.020 0.581 1.00 0.00 O ATOM 58 CB HIS A 5 6.057 4.513 -1.352 1.00 0.00 C ATOM 59 CG HIS A 5 4.956 5.228 -0.621 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.715 5.325 0.706 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 4.057 6.044 -1.253 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 3.684 6.211 0.866 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 3.302 6.628 -0.332 1.00 0.00 N flip ATOM 0 H HIS A 5 4.171 2.045 -0.859 1.00 0.00 H new ATOM 0 HA HIS A 5 6.675 2.725 -2.160 1.00 0.00 H new ATOM 0 HB2 HIS A 5 7.008 4.777 -0.888 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.089 4.883 -2.377 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.976 6.188 -2.320 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.255 6.518 1.808 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.549 7.291 -0.516 1.00 0.00 H new ATOM 71 N PRO A 6 7.359 2.172 0.478 1.00 0.00 N ATOM 72 CA PRO A 6 7.570 1.356 1.664 1.00 0.00 C ATOM 73 C PRO A 6 7.276 2.139 2.910 1.00 0.00 C ATOM 74 O PRO A 6 7.322 1.562 3.993 1.00 0.00 O ATOM 75 CB PRO A 6 9.052 0.953 1.611 1.00 0.00 C ATOM 76 CG PRO A 6 9.715 2.016 0.728 1.00 0.00 C ATOM 77 CD PRO A 6 8.606 2.368 -0.266 1.00 0.00 C ATOM 0 HA PRO A 6 6.911 0.488 1.684 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.493 0.935 2.608 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.176 -0.045 1.190 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.030 2.884 1.307 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.601 1.629 0.225 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.700 3.396 -0.616 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.646 1.727 -1.146 1.00 0.00 H new ATOM 85 N ALA A 7 6.934 3.443 2.803 1.00 0.00 N ATOM 86 CA ALA A 7 6.595 4.259 3.949 1.00 0.00 C ATOM 87 C ALA A 7 5.269 3.843 4.535 1.00 0.00 C ATOM 88 O ALA A 7 4.927 4.229 5.648 1.00 0.00 O ATOM 89 CB ALA A 7 6.509 5.765 3.634 1.00 0.00 C ATOM 0 H ALA A 7 6.891 3.941 1.914 1.00 0.00 H new ATOM 0 HA ALA A 7 7.409 4.099 4.655 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.251 6.312 4.541 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.472 6.114 3.261 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.743 5.935 2.877 1.00 0.00 H new ATOM 95 N CYS A 8 4.501 3.011 3.800 1.00 0.00 N ATOM 96 CA CYS A 8 3.276 2.433 4.296 1.00 0.00 C ATOM 97 C CYS A 8 3.562 1.104 4.953 1.00 0.00 C ATOM 98 O CYS A 8 2.643 0.383 5.339 1.00 0.00 O ATOM 99 CB CYS A 8 2.232 2.231 3.177 1.00 0.00 C ATOM 100 SG CYS A 8 1.735 3.821 2.451 1.00 0.00 S ATOM 0 H CYS A 8 4.731 2.733 2.846 1.00 0.00 H new ATOM 0 HA CYS A 8 2.861 3.132 5.022 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.646 1.587 2.401 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.356 1.722 3.580 1.00 0.00 H new ATOM 105 N GLY A 9 4.850 0.731 5.117 1.00 0.00 N ATOM 106 CA GLY A 9 5.252 -0.374 5.952 1.00 0.00 C ATOM 107 C GLY A 9 5.090 -1.642 5.187 1.00 0.00 C ATOM 108 O GLY A 9 5.960 -2.024 4.410 1.00 0.00 O ATOM 0 H GLY A 9 5.630 1.205 4.662 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.289 -0.252 6.264 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.647 -0.401 6.858 1.00 0.00 H new ATOM 112 N LYS A 10 3.945 -2.321 5.389 1.00 0.00 N ATOM 113 CA LYS A 10 3.612 -3.532 4.687 1.00 0.00 C ATOM 114 C LYS A 10 2.181 -3.411 4.267 1.00 0.00 C ATOM 115 O LYS A 10 1.538 -4.392 3.899 1.00 0.00 O ATOM 116 CB LYS A 10 3.757 -4.795 5.578 1.00 0.00 C ATOM 117 CG LYS A 10 3.140 -4.641 6.983 1.00 0.00 C ATOM 118 CD LYS A 10 2.810 -5.970 7.687 1.00 0.00 C ATOM 119 CE LYS A 10 4.023 -6.874 7.945 1.00 0.00 C ATOM 120 NZ LYS A 10 3.608 -8.119 8.636 1.00 0.00 N ATOM 0 H LYS A 10 3.231 -2.025 6.055 1.00 0.00 H new ATOM 0 HA LYS A 10 4.293 -3.650 3.844 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.285 -5.639 5.075 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.815 -5.036 5.681 1.00 0.00 H new ATOM 0 HG2 LYS A 10 3.830 -4.075 7.609 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.227 -4.051 6.902 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.327 -5.751 8.639 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.088 -6.517 7.081 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.507 -7.120 7.000 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.757 -6.343 8.551 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.442 -8.718 8.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.166 -7.880 9.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.925 -8.633 8.044 1.00 0.00 H new ATOM 134 N TYR A 11 1.646 -2.179 4.317 1.00 0.00 N ATOM 135 CA TYR A 11 0.247 -1.930 4.072 1.00 0.00 C ATOM 136 C TYR A 11 0.207 -1.162 2.797 1.00 0.00 C ATOM 137 O TYR A 11 -0.177 0.006 2.763 1.00 0.00 O ATOM 138 CB TYR A 11 -0.441 -1.093 5.181 1.00 0.00 C ATOM 139 CG TYR A 11 -0.278 -1.748 6.528 1.00 0.00 C ATOM 140 CD1 TYR A 11 -0.613 -3.100 6.738 1.00 0.00 C ATOM 141 CD2 TYR A 11 0.236 -1.004 7.604 1.00 0.00 C ATOM 142 CE1 TYR A 11 -0.416 -3.698 7.989 1.00 0.00 C ATOM 143 CE2 TYR A 11 0.429 -1.596 8.857 1.00 0.00 C ATOM 144 CZ TYR A 11 0.112 -2.948 9.049 1.00 0.00 C ATOM 145 OH TYR A 11 0.311 -3.565 10.302 1.00 0.00 O ATOM 0 H TYR A 11 2.185 -1.340 4.530 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.290 -2.878 4.041 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.012 -0.091 5.205 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.501 -0.981 4.953 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.026 -3.681 5.927 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.485 0.037 7.462 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.671 -4.737 8.137 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.822 -1.012 9.676 1.00 0.00 H new ATOM 0 HH TYR A 11 0.684 -2.914 10.932 1.00 0.00 H new ATOM 155 N TYR A 12 0.619 -1.801 1.694 1.00 0.00 N ATOM 156 CA TYR A 12 0.592 -1.167 0.416 1.00 0.00 C ATOM 157 C TYR A 12 0.075 -2.223 -0.493 1.00 0.00 C ATOM 158 O TYR A 12 0.091 -3.401 -0.138 1.00 0.00 O ATOM 159 CB TYR A 12 1.948 -0.570 -0.057 1.00 0.00 C ATOM 160 CG TYR A 12 3.152 -1.440 0.146 1.00 0.00 C ATOM 161 CD1 TYR A 12 3.427 -2.499 -0.736 1.00 0.00 C ATOM 162 CD2 TYR A 12 4.089 -1.123 1.144 1.00 0.00 C ATOM 163 CE1 TYR A 12 4.619 -3.225 -0.627 1.00 0.00 C ATOM 164 CE2 TYR A 12 5.280 -1.842 1.252 1.00 0.00 C ATOM 165 CZ TYR A 12 5.546 -2.897 0.370 1.00 0.00 C ATOM 166 OH TYR A 12 6.753 -3.614 0.480 1.00 0.00 O ATOM 0 H TYR A 12 0.972 -2.758 1.685 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.035 -0.276 0.439 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.869 -0.334 -1.118 1.00 0.00 H new ATOM 0 HB3 TYR A 12 2.111 0.371 0.467 1.00 0.00 H new ATOM 0 HD1 TYR A 12 2.713 -2.755 -1.504 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.886 -0.316 1.833 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.823 -4.036 -1.310 1.00 0.00 H new ATOM 0 HE2 TYR A 12 5.998 -1.585 2.017 1.00 0.00 H new ATOM 0 HH TYR A 12 7.280 -3.255 1.224 1.00 0.00 H new ATOM 176 N SER A 13 -0.409 -1.794 -1.671 1.00 0.00 N ATOM 177 CA SER A 13 -1.060 -2.648 -2.621 1.00 0.00 C ATOM 178 C SER A 13 -0.494 -2.188 -3.919 1.00 0.00 C ATOM 179 O SER A 13 -1.121 -1.444 -4.671 1.00 0.00 O ATOM 180 CB SER A 13 -2.601 -2.513 -2.679 1.00 0.00 C ATOM 181 OG SER A 13 -3.186 -2.853 -1.428 1.00 0.00 O ATOM 0 H SER A 13 -0.347 -0.822 -1.975 1.00 0.00 H new ATOM 0 HA SER A 13 -0.890 -3.693 -2.361 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.871 -1.491 -2.946 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.998 -3.162 -3.459 1.00 0.00 H new ATOM 0 HG SER A 13 -4.160 -2.759 -1.486 1.00 0.00 H new ATOM 187 N CYS A 14 0.752 -2.614 -4.193 1.00 0.00 N ATOM 188 CA CYS A 14 1.431 -2.279 -5.422 1.00 0.00 C ATOM 189 C CYS A 14 0.828 -3.048 -6.615 1.00 0.00 C ATOM 190 O CYS A 14 0.983 -2.615 -7.759 1.00 0.00 O ATOM 191 CB CYS A 14 2.943 -2.592 -5.375 1.00 0.00 C ATOM 192 SG CYS A 14 3.844 -1.524 -4.214 1.00 0.00 S ATOM 0 H CYS A 14 1.300 -3.197 -3.561 1.00 0.00 H new ATOM 0 HA CYS A 14 1.296 -1.205 -5.547 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.085 -3.634 -5.089 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.365 -2.475 -6.373 1.00 0.00 H new HETATM 197 N NH2 A 15 0.152 -4.202 -6.340 1.00 0.00 N TER 200 NH2 A 15