USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 87 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 5 THR OG1 : rot 30:sc= -1.14 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.142 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N CYS A 2 3.946 1.581 -0.920 1.00 0.00 N ATOM 12 CA CYS A 2 4.686 2.829 -1.067 1.00 0.00 C ATOM 13 C CYS A 2 5.812 2.676 -2.086 1.00 0.00 C ATOM 14 O CYS A 2 6.096 1.573 -2.552 1.00 0.00 O ATOM 15 CB CYS A 2 5.259 3.268 0.282 1.00 0.00 C ATOM 16 SG CYS A 2 3.998 3.582 1.558 1.00 0.00 S ATOM 0 HA CYS A 2 3.996 3.592 -1.426 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.942 2.499 0.643 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.848 4.174 0.137 1.00 0.00 H new ATOM 21 N PHE A 3 6.450 3.791 -2.425 1.00 0.00 N ATOM 22 CA PHE A 3 7.545 3.782 -3.388 1.00 0.00 C ATOM 23 C PHE A 3 8.537 4.904 -3.095 1.00 0.00 C ATOM 24 O PHE A 3 8.145 6.017 -2.740 1.00 0.00 O ATOM 25 CB PHE A 3 7.002 3.926 -4.812 1.00 0.00 C ATOM 26 CG PHE A 3 5.563 4.354 -4.864 1.00 0.00 C ATOM 27 CD1 PHE A 3 5.229 5.694 -4.971 1.00 0.00 C ATOM 28 CD2 PHE A 3 4.545 3.416 -4.804 1.00 0.00 C ATOM 29 CE1 PHE A 3 3.906 6.091 -5.019 1.00 0.00 C ATOM 30 CE2 PHE A 3 3.220 3.807 -4.853 1.00 0.00 C ATOM 31 CZ PHE A 3 2.900 5.146 -4.959 1.00 0.00 C ATOM 0 H PHE A 3 6.228 4.712 -2.047 1.00 0.00 H new ATOM 0 HA PHE A 3 8.065 2.828 -3.299 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.609 4.653 -5.352 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.109 2.973 -5.331 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.011 6.437 -5.017 1.00 0.00 H new ATOM 0 HD2 PHE A 3 4.789 2.368 -4.718 1.00 0.00 H new ATOM 0 HE1 PHE A 3 3.659 7.139 -5.103 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.436 3.066 -4.808 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.865 5.454 -4.995 1.00 0.00 H new ATOM 41 N LEU A 4 9.822 4.604 -3.245 1.00 0.00 N ATOM 42 CA LEU A 4 10.871 5.587 -2.997 1.00 0.00 C ATOM 43 C LEU A 4 10.863 6.675 -4.065 1.00 0.00 C ATOM 44 O LEU A 4 10.896 6.387 -5.262 1.00 0.00 O ATOM 45 CB LEU A 4 12.239 4.903 -2.960 1.00 0.00 C ATOM 46 CG LEU A 4 13.439 5.783 -3.312 1.00 0.00 C ATOM 47 CD1 LEU A 4 13.613 6.886 -2.279 1.00 0.00 C ATOM 48 CD2 LEU A 4 14.704 4.943 -3.416 1.00 0.00 C ATOM 0 H LEU A 4 10.163 3.688 -3.537 1.00 0.00 H new ATOM 0 HA LEU A 4 10.677 6.052 -2.030 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.393 4.496 -1.960 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.219 4.058 -3.648 1.00 0.00 H new ATOM 0 HG LEU A 4 13.254 6.247 -4.281 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.472 7.502 -2.546 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.716 7.505 -2.253 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.776 6.442 -1.297 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.548 5.586 -3.667 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.894 4.451 -2.462 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.578 4.190 -4.194 1.00 0.00 H new ATOM 60 N THR A 5 10.819 7.929 -3.625 1.00 0.00 N ATOM 61 CA THR A 5 10.807 9.061 -4.543 1.00 0.00 C ATOM 62 C THR A 5 12.032 9.946 -4.340 1.00 0.00 C ATOM 63 O THR A 5 12.536 10.079 -3.224 1.00 0.00 O ATOM 64 CB THR A 5 9.537 9.914 -4.366 1.00 0.00 C ATOM 65 OG1 THR A 5 9.157 9.948 -2.986 1.00 0.00 O ATOM 66 CG2 THR A 5 8.392 9.358 -5.199 1.00 0.00 C ATOM 0 H THR A 5 10.791 8.186 -2.638 1.00 0.00 H new ATOM 0 HA THR A 5 10.822 8.650 -5.552 1.00 0.00 H new ATOM 0 HB THR A 5 9.756 10.926 -4.707 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.957 9.871 -2.425 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.506 9.977 -5.058 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.673 9.361 -6.252 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.176 8.337 -4.885 1.00 0.00 H new ATOM 74 N ARG A 6 12.506 10.550 -5.424 1.00 0.00 N ATOM 75 CA ARG A 6 13.672 11.423 -5.365 1.00 0.00 C ATOM 76 C ARG A 6 13.346 12.718 -4.627 1.00 0.00 C ATOM 77 O ARG A 6 14.234 13.519 -4.333 1.00 0.00 O ATOM 78 CB ARG A 6 14.171 11.739 -6.776 1.00 0.00 C ATOM 79 CG ARG A 6 14.696 10.524 -7.523 1.00 0.00 C ATOM 80 CD ARG A 6 13.570 9.753 -8.193 1.00 0.00 C ATOM 81 NE ARG A 6 13.191 8.566 -7.430 1.00 0.00 N ATOM 82 CZ ARG A 6 13.854 7.417 -7.482 1.00 0.00 C ATOM 83 NH1 ARG A 6 14.925 7.299 -8.255 1.00 0.00 N ATOM 84 NH2 ARG A 6 13.447 6.381 -6.758 1.00 0.00 N ATOM 0 H ARG A 6 12.100 10.451 -6.355 1.00 0.00 H new ATOM 0 HA ARG A 6 14.457 10.902 -4.818 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.357 12.183 -7.349 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.962 12.486 -6.714 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.418 10.842 -8.275 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.224 9.870 -6.830 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.703 10.403 -8.307 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.880 9.456 -9.195 1.00 0.00 H new ATOM 0 HE ARG A 6 12.372 8.623 -6.824 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.242 8.093 -8.812 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.432 6.415 -8.292 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.624 6.468 -6.161 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.957 5.499 -6.799 1.00 0.00 H new ATOM 98 N LEU A 7 12.066 12.917 -4.330 1.00 0.00 N ATOM 99 CA LEU A 7 11.621 14.115 -3.627 1.00 0.00 C ATOM 100 C LEU A 7 12.050 14.078 -2.163 1.00 0.00 C ATOM 101 O LEU A 7 12.248 15.118 -1.537 1.00 0.00 O ATOM 102 CB LEU A 7 10.101 14.251 -3.722 1.00 0.00 C ATOM 103 CG LEU A 7 9.548 15.675 -3.650 1.00 0.00 C ATOM 104 CD1 LEU A 7 9.158 16.166 -5.035 1.00 0.00 C ATOM 105 CD2 LEU A 7 8.357 15.738 -2.704 1.00 0.00 C ATOM 0 H LEU A 7 11.318 12.264 -4.565 1.00 0.00 H new ATOM 0 HA LEU A 7 12.087 14.979 -4.101 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.774 13.803 -4.660 1.00 0.00 H new ATOM 0 HB3 LEU A 7 9.653 13.668 -2.917 1.00 0.00 H new ATOM 0 HG LEU A 7 10.329 16.329 -3.262 1.00 0.00 H new ATOM 0 HD11 LEU A 7 8.767 17.181 -4.964 1.00 0.00 H new ATOM 0 HD12 LEU A 7 10.034 16.159 -5.683 1.00 0.00 H new ATOM 0 HD13 LEU A 7 8.393 15.510 -5.451 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.977 16.759 -2.665 1.00 0.00 H new ATOM 0 HD22 LEU A 7 7.572 15.072 -3.062 1.00 0.00 H new ATOM 0 HD23 LEU A 7 8.668 15.429 -1.706 1.00 0.00 H new ATOM 117 N GLY A 8 12.192 12.871 -1.624 1.00 0.00 N ATOM 118 CA GLY A 8 12.598 12.720 -0.239 1.00 0.00 C ATOM 119 C GLY A 8 12.770 11.268 0.160 1.00 0.00 C ATOM 120 O GLY A 8 13.889 10.805 0.386 1.00 0.00 O ATOM 0 H GLY A 8 12.033 11.995 -2.122 1.00 0.00 H new ATOM 0 HA2 GLY A 8 13.536 13.251 -0.079 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.854 13.185 0.407 1.00 0.00 H new ATOM 124 N THR A 9 11.658 10.545 0.250 1.00 0.00 N ATOM 125 CA THR A 9 11.689 9.138 0.628 1.00 0.00 C ATOM 126 C THR A 9 10.418 8.422 0.187 1.00 0.00 C ATOM 127 O THR A 9 9.609 8.974 -0.560 1.00 0.00 O ATOM 128 CB THR A 9 11.859 8.968 2.149 1.00 0.00 C ATOM 129 OG1 THR A 9 11.931 10.252 2.780 1.00 0.00 O ATOM 130 CG2 THR A 9 13.113 8.169 2.468 1.00 0.00 C ATOM 0 H THR A 9 10.724 10.911 0.066 1.00 0.00 H new ATOM 0 HA THR A 9 12.547 8.694 0.123 1.00 0.00 H new ATOM 0 HB THR A 9 10.995 8.424 2.530 1.00 0.00 H new ATOM 0 HG1 THR A 9 12.038 10.136 3.747 1.00 0.00 H new ATOM 0 HG21 THR A 9 13.211 8.062 3.548 1.00 0.00 H new ATOM 0 HG22 THR A 9 13.042 7.182 2.011 1.00 0.00 H new ATOM 0 HG23 THR A 9 13.986 8.689 2.074 1.00 0.00 H new ATOM 138 N TYR A 10 10.246 7.190 0.653 1.00 0.00 N ATOM 139 CA TYR A 10 9.073 6.397 0.305 1.00 0.00 C ATOM 140 C TYR A 10 7.795 7.214 0.469 1.00 0.00 C ATOM 141 O TYR A 10 7.558 7.814 1.518 1.00 0.00 O ATOM 142 CB TYR A 10 9.004 5.141 1.175 1.00 0.00 C ATOM 143 CG TYR A 10 9.375 3.873 0.438 1.00 0.00 C ATOM 144 CD1 TYR A 10 8.638 2.707 0.608 1.00 0.00 C ATOM 145 CD2 TYR A 10 10.462 3.841 -0.426 1.00 0.00 C ATOM 146 CE1 TYR A 10 8.974 1.547 -0.062 1.00 0.00 C ATOM 147 CE2 TYR A 10 10.804 2.685 -1.101 1.00 0.00 C ATOM 148 CZ TYR A 10 10.057 1.541 -0.916 1.00 0.00 C ATOM 149 OH TYR A 10 10.395 0.387 -1.585 1.00 0.00 O ATOM 0 H TYR A 10 10.905 6.719 1.273 1.00 0.00 H new ATOM 0 HA TYR A 10 9.162 6.102 -0.741 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.671 5.263 2.029 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.994 5.039 1.571 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.789 2.708 1.275 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.050 4.735 -0.573 1.00 0.00 H new ATOM 0 HE1 TYR A 10 8.392 0.649 0.082 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.652 2.678 -1.770 1.00 0.00 H new ATOM 0 HH TYR A 10 11.181 0.553 -2.147 1.00 0.00 H new ATOM 159 N VAL A 11 6.974 7.232 -0.576 1.00 0.00 N ATOM 160 CA VAL A 11 5.718 7.973 -0.549 1.00 0.00 C ATOM 161 C VAL A 11 4.594 7.173 -1.197 1.00 0.00 C ATOM 162 O VAL A 11 4.788 6.534 -2.231 1.00 0.00 O ATOM 163 CB VAL A 11 5.851 9.328 -1.269 1.00 0.00 C ATOM 164 CG1 VAL A 11 6.397 9.134 -2.675 1.00 0.00 C ATOM 165 CG2 VAL A 11 4.510 10.046 -1.303 1.00 0.00 C ATOM 0 H VAL A 11 7.156 6.742 -1.452 1.00 0.00 H new ATOM 0 HA VAL A 11 5.476 8.149 0.499 1.00 0.00 H new ATOM 0 HB VAL A 11 6.555 9.948 -0.714 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.484 10.102 -3.168 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.379 8.664 -2.622 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.720 8.497 -3.244 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.622 11.002 -1.815 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.782 9.433 -1.834 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.164 10.219 -0.284 1.00 0.00 H new ATOM 175 N CYS A 12 3.416 7.214 -0.582 1.00 0.00 N ATOM 176 CA CYS A 12 2.259 6.493 -1.098 1.00 0.00 C ATOM 177 C CYS A 12 1.017 7.380 -1.086 1.00 0.00 C ATOM 178 O CYS A 12 0.098 7.188 -1.883 1.00 0.00 O ATOM 179 CB CYS A 12 2.006 5.232 -0.270 1.00 0.00 C ATOM 180 SG CYS A 12 2.939 5.170 1.294 1.00 0.00 S ATOM 0 H CYS A 12 3.238 7.739 0.274 1.00 0.00 H new ATOM 0 HA CYS A 12 2.470 6.206 -2.128 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.941 5.163 -0.048 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.264 4.359 -0.869 1.00 0.00 H new