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+ -100:sc= 0.0735 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0132) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot -158:sc= 1.24 USER MOD Single : A 13 SER OG : rot -95:sc= 2.24 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.530 3.394 -2.237 1.00 0.00 N ATOM 2 CA GLY A 1 -7.121 3.743 -1.933 1.00 0.00 C ATOM 3 C GLY A 1 -6.273 2.514 -1.922 1.00 0.00 C ATOM 4 O GLY A 1 -6.759 1.398 -1.739 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.727 3.589 -3.239 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.687 2.384 -2.043 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.165 3.963 -1.642 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -6.745 4.446 -2.676 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.063 4.241 -0.965 1.00 0.00 H new ATOM 10 N ARG A 2 -4.949 2.689 -2.105 1.00 0.00 N ATOM 11 CA ARG A 2 -3.974 1.648 -1.978 1.00 0.00 C ATOM 12 C ARG A 2 -2.826 2.506 -1.566 1.00 0.00 C ATOM 13 O ARG A 2 -2.944 3.732 -1.661 1.00 0.00 O ATOM 14 CB ARG A 2 -3.580 0.923 -3.290 1.00 0.00 C ATOM 15 CG ARG A 2 -4.742 0.194 -3.987 1.00 0.00 C ATOM 16 CD ARG A 2 -4.290 -0.713 -5.141 1.00 0.00 C ATOM 17 NE ARG A 2 -3.513 0.103 -6.133 1.00 0.00 N ATOM 18 CZ ARG A 2 -2.782 -0.466 -7.140 1.00 0.00 C ATOM 19 NH1 ARG A 2 -2.780 -1.818 -7.331 1.00 0.00 N ATOM 20 NH2 ARG A 2 -2.046 0.333 -7.967 1.00 0.00 N ATOM 0 H ARG A 2 -4.543 3.592 -2.351 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.309 0.834 -1.335 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.158 1.653 -3.981 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.794 0.201 -3.070 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.278 -0.406 -3.252 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -5.447 0.932 -4.370 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -3.674 -1.527 -4.760 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.156 -1.167 -5.624 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.531 1.120 -6.053 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.329 -2.420 -6.718 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -2.229 -2.225 -8.087 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.045 1.344 -7.831 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -1.498 -0.081 -8.721 1.00 0.00 H new ATOM 34 N CYS A 3 -1.713 1.902 -1.108 1.00 0.00 N ATOM 35 CA CYS A 3 -0.537 2.625 -0.712 1.00 0.00 C ATOM 36 C CYS A 3 0.564 1.996 -1.508 1.00 0.00 C ATOM 37 O CYS A 3 0.687 0.770 -1.533 1.00 0.00 O ATOM 38 CB CYS A 3 -0.232 2.474 0.794 1.00 0.00 C ATOM 39 SG CYS A 3 1.173 3.473 1.363 1.00 0.00 S ATOM 0 H CYS A 3 -1.626 0.890 -1.010 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.656 3.694 -0.888 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.118 2.753 1.364 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.031 1.425 1.011 1.00 0.00 H new ATOM 44 N CYS A 4 1.364 2.836 -2.200 1.00 0.00 N ATOM 45 CA CYS A 4 2.321 2.386 -3.179 1.00 0.00 C ATOM 46 C CYS A 4 3.660 2.976 -2.830 1.00 0.00 C ATOM 47 O CYS A 4 4.423 3.326 -3.728 1.00 0.00 O ATOM 48 CB CYS A 4 2.027 2.898 -4.626 1.00 0.00 C ATOM 49 SG CYS A 4 0.371 2.587 -5.317 1.00 0.00 S ATOM 0 H CYS A 4 1.347 3.849 -2.079 1.00 0.00 H new ATOM 0 HA CYS A 4 2.281 1.297 -3.164 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.200 3.974 -4.642 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.759 2.448 -5.296 1.00 0.00 H new ATOM 54 N HIS A 5 4.007 3.124 -1.536 1.00 0.00 N ATOM 55 CA HIS A 5 5.278 3.703 -1.173 1.00 0.00 C ATOM 56 C HIS A 5 5.788 2.777 -0.123 1.00 0.00 C ATOM 57 O HIS A 5 4.945 2.233 0.591 1.00 0.00 O ATOM 58 CB HIS A 5 5.175 5.099 -0.505 1.00 0.00 C ATOM 59 CG HIS A 5 4.444 6.125 -1.314 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.695 6.384 -2.635 1.00 0.00 N ATOM 61 CD2 HIS A 5 3.453 6.958 -0.925 1.00 0.00 C ATOM 62 CE1 HIS A 5 3.870 7.342 -3.035 1.00 0.00 C ATOM 63 NE2 HIS A 5 3.104 7.709 -2.015 1.00 0.00 N ATOM 0 H HIS A 5 3.421 2.849 -0.748 1.00 0.00 H new ATOM 0 HA HIS A 5 5.890 3.827 -2.067 1.00 0.00 H new ATOM 0 HB2 HIS A 5 4.675 4.991 0.457 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.181 5.465 -0.302 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.018 7.020 0.062 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.828 7.757 -4.031 1.00 0.00 H new ATOM 0 HE2 HIS A 5 2.380 8.427 -2.039 1.00 0.00 H new ATOM 71 N PRO A 6 7.091 2.585 0.080 1.00 0.00 N ATOM 72 CA PRO A 6 7.626 1.724 1.127 1.00 0.00 C ATOM 73 C PRO A 6 7.571 2.416 2.470 1.00 0.00 C ATOM 74 O PRO A 6 8.133 1.905 3.436 1.00 0.00 O ATOM 75 CB PRO A 6 9.079 1.468 0.698 1.00 0.00 C ATOM 76 CG PRO A 6 9.456 2.691 -0.146 1.00 0.00 C ATOM 77 CD PRO A 6 8.140 3.050 -0.833 1.00 0.00 C ATOM 0 HA PRO A 6 7.058 0.801 1.241 1.00 0.00 H new ATOM 0 HB2 PRO A 6 9.735 1.366 1.562 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.165 0.547 0.122 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.826 3.510 0.471 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.238 2.458 -0.868 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.065 4.124 -1.004 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.059 2.565 -1.806 1.00 0.00 H new ATOM 85 N ALA A 7 6.849 3.557 2.551 1.00 0.00 N ATOM 86 CA ALA A 7 6.389 4.187 3.763 1.00 0.00 C ATOM 87 C ALA A 7 5.381 3.265 4.391 1.00 0.00 C ATOM 88 O ALA A 7 5.276 3.134 5.608 1.00 0.00 O ATOM 89 CB ALA A 7 5.673 5.521 3.456 1.00 0.00 C ATOM 0 H ALA A 7 6.568 4.073 1.717 1.00 0.00 H new ATOM 0 HA ALA A 7 7.241 4.382 4.414 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.336 5.976 4.387 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.363 6.197 2.951 1.00 0.00 H new ATOM 0 HB3 ALA A 7 4.814 5.333 2.812 1.00 0.00 H new ATOM 95 N CYS A 8 4.638 2.553 3.527 1.00 0.00 N ATOM 96 CA CYS A 8 3.780 1.486 3.932 1.00 0.00 C ATOM 97 C CYS A 8 4.640 0.263 3.883 1.00 0.00 C ATOM 98 O CYS A 8 4.799 -0.351 2.834 1.00 0.00 O ATOM 99 CB CYS A 8 2.586 1.342 2.971 1.00 0.00 C ATOM 100 SG CYS A 8 1.452 2.740 3.224 1.00 0.00 S ATOM 0 H CYS A 8 4.634 2.724 2.521 1.00 0.00 H new ATOM 0 HA CYS A 8 3.359 1.658 4.922 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.934 1.322 1.938 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.069 0.400 3.152 1.00 0.00 H new ATOM 105 N GLY A 9 5.230 -0.113 5.036 1.00 0.00 N ATOM 106 CA GLY A 9 6.037 -1.308 5.150 1.00 0.00 C ATOM 107 C GLY A 9 5.154 -2.471 5.432 1.00 0.00 C ATOM 108 O GLY A 9 5.531 -3.628 5.260 1.00 0.00 O ATOM 0 H GLY A 9 5.150 0.415 5.905 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.594 -1.474 4.228 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.770 -1.191 5.948 1.00 0.00 H new ATOM 112 N LYS A 10 3.928 -2.164 5.876 1.00 0.00 N ATOM 113 CA LYS A 10 2.854 -3.084 5.949 1.00 0.00 C ATOM 114 C LYS A 10 1.902 -2.251 5.170 1.00 0.00 C ATOM 115 O LYS A 10 1.976 -1.023 5.246 1.00 0.00 O ATOM 116 CB LYS A 10 2.298 -3.325 7.373 1.00 0.00 C ATOM 117 CG LYS A 10 3.323 -3.957 8.333 1.00 0.00 C ATOM 118 CD LYS A 10 3.792 -5.368 7.929 1.00 0.00 C ATOM 119 CE LYS A 10 4.888 -5.943 8.841 1.00 0.00 C ATOM 120 NZ LYS A 10 4.415 -6.092 10.238 1.00 0.00 N ATOM 0 H LYS A 10 3.678 -1.229 6.198 1.00 0.00 H new ATOM 0 HA LYS A 10 3.086 -4.096 5.619 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.960 -2.375 7.788 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.424 -3.973 7.309 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.193 -3.303 8.397 1.00 0.00 H new ATOM 0 HG3 LYS A 10 2.886 -4.005 9.330 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.935 -6.042 7.937 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.164 -5.338 6.905 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.208 -6.913 8.459 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.760 -5.289 8.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.169 -6.514 10.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.166 -5.158 10.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.578 -6.709 10.257 1.00 0.00 H new ATOM 134 N TYR A 11 1.045 -2.914 4.381 1.00 0.00 N ATOM 135 CA TYR A 11 -0.049 -2.336 3.627 1.00 0.00 C ATOM 136 C TYR A 11 0.431 -1.726 2.344 1.00 0.00 C ATOM 137 O TYR A 11 -0.316 -0.999 1.686 1.00 0.00 O ATOM 138 CB TYR A 11 -0.959 -1.321 4.374 1.00 0.00 C ATOM 139 CG TYR A 11 -1.565 -1.966 5.591 1.00 0.00 C ATOM 140 CD1 TYR A 11 -2.569 -2.939 5.446 1.00 0.00 C ATOM 141 CD2 TYR A 11 -1.133 -1.619 6.884 1.00 0.00 C ATOM 142 CE1 TYR A 11 -3.127 -3.559 6.570 1.00 0.00 C ATOM 143 CE2 TYR A 11 -1.689 -2.236 8.010 1.00 0.00 C ATOM 144 CZ TYR A 11 -2.688 -3.207 7.853 1.00 0.00 C ATOM 145 OH TYR A 11 -3.266 -3.843 8.972 1.00 0.00 O ATOM 0 H TYR A 11 1.110 -3.924 4.253 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.688 -3.198 3.437 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.377 -0.447 4.668 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -1.748 -0.970 3.709 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.913 -3.211 4.459 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.365 -0.870 7.009 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.895 -4.308 6.448 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.349 -1.965 8.999 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.859 -3.495 9.793 1.00 0.00 H new ATOM 155 N TYR A 12 1.664 -2.082 1.903 1.00 0.00 N ATOM 156 CA TYR A 12 2.131 -1.834 0.557 1.00 0.00 C ATOM 157 C TYR A 12 1.257 -2.699 -0.308 1.00 0.00 C ATOM 158 O TYR A 12 1.276 -3.921 -0.177 1.00 0.00 O ATOM 159 CB TYR A 12 3.623 -2.214 0.327 1.00 0.00 C ATOM 160 CG TYR A 12 4.030 -1.963 -1.100 1.00 0.00 C ATOM 161 CD1 TYR A 12 4.421 -0.686 -1.530 1.00 0.00 C ATOM 162 CD2 TYR A 12 3.912 -2.999 -2.040 1.00 0.00 C ATOM 163 CE1 TYR A 12 4.661 -0.443 -2.889 1.00 0.00 C ATOM 164 CE2 TYR A 12 4.111 -2.751 -3.400 1.00 0.00 C ATOM 165 CZ TYR A 12 4.462 -1.464 -3.829 1.00 0.00 C ATOM 166 OH TYR A 12 4.543 -1.180 -5.208 1.00 0.00 O ATOM 0 H TYR A 12 2.351 -2.552 2.493 1.00 0.00 H new ATOM 0 HA TYR A 12 2.073 -0.769 0.334 1.00 0.00 H new ATOM 0 HB2 TYR A 12 4.257 -1.634 0.997 1.00 0.00 H new ATOM 0 HB3 TYR A 12 3.776 -3.265 0.573 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.537 0.112 -0.812 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.665 -3.997 -1.709 1.00 0.00 H new ATOM 0 HE1 TYR A 12 4.999 0.530 -3.212 1.00 0.00 H new ATOM 0 HE2 TYR A 12 3.995 -3.549 -4.119 1.00 0.00 H new ATOM 0 HH TYR A 12 4.057 -1.866 -5.712 1.00 0.00 H new ATOM 176 N SER A 13 0.418 -2.063 -1.148 1.00 0.00 N ATOM 177 CA SER A 13 -0.763 -2.730 -1.650 1.00 0.00 C ATOM 178 C SER A 13 -0.810 -2.613 -3.137 1.00 0.00 C ATOM 179 O SER A 13 -1.759 -3.040 -3.794 1.00 0.00 O ATOM 180 CB SER A 13 -2.042 -2.147 -0.986 1.00 0.00 C ATOM 181 OG SER A 13 -1.804 -0.834 -0.466 1.00 0.00 O ATOM 0 H SER A 13 0.546 -1.107 -1.479 1.00 0.00 H new ATOM 0 HA SER A 13 -0.719 -3.788 -1.393 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.850 -2.110 -1.717 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.370 -2.806 -0.182 1.00 0.00 H new ATOM 0 HG SER A 13 -1.570 -0.896 0.484 1.00 0.00 H new ATOM 187 N CYS A 14 0.276 -2.070 -3.697 1.00 0.00 N ATOM 188 CA CYS A 14 0.413 -1.850 -5.116 1.00 0.00 C ATOM 189 C CYS A 14 1.443 -2.867 -5.623 1.00 0.00 C ATOM 190 O CYS A 14 2.505 -2.511 -6.151 1.00 0.00 O ATOM 191 CB CYS A 14 0.871 -0.419 -5.463 1.00 0.00 C ATOM 192 SG CYS A 14 -0.201 0.780 -4.623 1.00 0.00 S ATOM 0 H CYS A 14 1.089 -1.771 -3.158 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.559 -1.975 -5.593 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.907 -0.273 -5.157 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.832 -0.265 -6.541 1.00 0.00 H new HETATM 197 N NH2 A 15 1.119 -4.175 -5.412 1.00 0.00 N TER 200 NH2 A 15