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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS :FLIP no HD1:sc= -0.218 F(o=-1.8,f=-0.22) USER MOD Single : A 10 LYS NZ :NH3+ -171:sc=-0.000336 (180deg=-0.0791) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 126:sc= 1.23 USER MOD Single : A 13 SER OG : rot -160:sc= 0.0109 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.885 5.510 -0.071 1.00 0.00 N ATOM 2 CA GLY A 1 -7.014 5.140 -1.497 1.00 0.00 C ATOM 3 C GLY A 1 -6.400 3.796 -1.695 1.00 0.00 C ATOM 4 O GLY A 1 -7.042 2.766 -1.500 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.309 6.447 0.084 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.376 4.806 0.516 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.879 5.538 0.191 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.064 5.124 -1.791 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.518 5.879 -2.126 1.00 0.00 H new ATOM 10 N ARG A 2 -5.108 3.770 -2.070 1.00 0.00 N ATOM 11 CA ARG A 2 -4.312 2.584 -2.164 1.00 0.00 C ATOM 12 C ARG A 2 -3.011 3.200 -1.781 1.00 0.00 C ATOM 13 O ARG A 2 -2.927 4.432 -1.738 1.00 0.00 O ATOM 14 CB ARG A 2 -4.162 1.986 -3.586 1.00 0.00 C ATOM 15 CG ARG A 2 -5.438 1.297 -4.106 1.00 0.00 C ATOM 16 CD ARG A 2 -5.301 0.751 -5.538 1.00 0.00 C ATOM 17 NE ARG A 2 -4.185 -0.253 -5.576 1.00 0.00 N ATOM 18 CZ ARG A 2 -3.712 -0.792 -6.741 1.00 0.00 C ATOM 19 NH1 ARG A 2 -4.281 -0.475 -7.943 1.00 0.00 N ATOM 20 NH2 ARG A 2 -2.655 -1.657 -6.704 1.00 0.00 N ATOM 0 H ARG A 2 -4.594 4.615 -2.319 1.00 0.00 H new ATOM 0 HA ARG A 2 -4.714 1.752 -1.586 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -3.882 2.781 -4.277 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.345 1.264 -3.583 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.697 0.477 -3.436 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.264 2.008 -4.074 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -6.235 0.287 -5.855 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -5.098 1.566 -6.233 1.00 0.00 H new ATOM 0 HE ARG A 2 -3.761 -0.546 -4.695 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -5.069 0.171 -7.979 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.917 -0.885 -8.803 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.224 -1.897 -5.811 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.297 -2.063 -7.569 1.00 0.00 H new ATOM 34 N CYS A 3 -1.984 2.372 -1.499 1.00 0.00 N ATOM 35 CA CYS A 3 -0.679 2.858 -1.148 1.00 0.00 C ATOM 36 C CYS A 3 0.226 2.034 -2.003 1.00 0.00 C ATOM 37 O CYS A 3 0.110 0.810 -2.008 1.00 0.00 O ATOM 38 CB CYS A 3 -0.328 2.656 0.349 1.00 0.00 C ATOM 39 SG CYS A 3 1.347 3.241 0.767 1.00 0.00 S ATOM 0 H CYS A 3 -2.059 1.355 -1.514 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.599 3.934 -1.304 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.057 3.186 0.963 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.411 1.598 0.597 1.00 0.00 H new ATOM 44 N CYS A 4 1.134 2.686 -2.755 1.00 0.00 N ATOM 45 CA CYS A 4 2.016 2.018 -3.676 1.00 0.00 C ATOM 46 C CYS A 4 3.342 2.703 -3.500 1.00 0.00 C ATOM 47 O CYS A 4 3.934 3.211 -4.445 1.00 0.00 O ATOM 48 CB CYS A 4 1.540 2.129 -5.152 1.00 0.00 C ATOM 49 SG CYS A 4 2.472 1.116 -6.355 1.00 0.00 S ATOM 0 H CYS A 4 1.261 3.698 -2.725 1.00 0.00 H new ATOM 0 HA CYS A 4 2.055 0.949 -3.468 1.00 0.00 H new ATOM 0 HB2 CYS A 4 0.489 1.844 -5.199 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.601 3.173 -5.458 1.00 0.00 H new ATOM 54 N HIS A 5 3.854 2.742 -2.258 1.00 0.00 N ATOM 55 CA HIS A 5 5.201 3.144 -1.997 1.00 0.00 C ATOM 56 C HIS A 5 5.380 2.473 -0.668 1.00 0.00 C ATOM 57 O HIS A 5 4.353 2.322 -0.007 1.00 0.00 O ATOM 58 CB HIS A 5 5.416 4.674 -1.859 1.00 0.00 C ATOM 59 CG HIS A 5 4.326 5.378 -1.093 1.00 0.00 C ATOM 60 ND1 HIS A 5 4.138 5.485 0.242 1.00 0.00 N flip ATOM 61 CD2 HIS A 5 3.284 6.029 -1.698 1.00 0.00 C flip ATOM 62 CE1 HIS A 5 2.994 6.209 0.434 1.00 0.00 C flip ATOM 63 NE2 HIS A 5 2.496 6.522 -0.752 1.00 0.00 N flip ATOM 0 H HIS A 5 3.326 2.491 -1.422 1.00 0.00 H new ATOM 0 HA HIS A 5 5.893 2.884 -2.798 1.00 0.00 H new ATOM 0 HB2 HIS A 5 6.369 4.853 -1.362 1.00 0.00 H new ATOM 0 HB3 HIS A 5 5.488 5.112 -2.855 1.00 0.00 H new ATOM 0 HD2 HIS A 5 3.130 6.125 -2.763 1.00 0.00 H new ATOM 0 HE1 HIS A 5 2.569 6.479 1.390 1.00 0.00 H new ATOM 0 HE2 HIS A 5 1.643 7.057 -0.913 1.00 0.00 H new ATOM 71 N PRO A 6 6.556 2.042 -0.210 1.00 0.00 N ATOM 72 CA PRO A 6 6.675 1.254 1.015 1.00 0.00 C ATOM 73 C PRO A 6 6.608 2.073 2.283 1.00 0.00 C ATOM 74 O PRO A 6 6.966 1.547 3.334 1.00 0.00 O ATOM 75 CB PRO A 6 8.075 0.616 0.940 1.00 0.00 C ATOM 76 CG PRO A 6 8.415 0.600 -0.550 1.00 0.00 C ATOM 77 CD PRO A 6 7.741 1.873 -1.062 1.00 0.00 C ATOM 0 HA PRO A 6 5.846 0.548 1.066 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.805 1.195 1.506 1.00 0.00 H new ATOM 0 HB3 PRO A 6 8.074 -0.391 1.357 1.00 0.00 H new ATOM 0 HG2 PRO A 6 9.492 0.615 -0.720 1.00 0.00 H new ATOM 0 HG3 PRO A 6 8.027 -0.291 -1.044 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.408 2.731 -0.986 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.463 1.778 -2.112 1.00 0.00 H new ATOM 85 N ALA A 7 6.173 3.351 2.239 1.00 0.00 N ATOM 86 CA ALA A 7 6.242 4.244 3.379 1.00 0.00 C ATOM 87 C ALA A 7 4.993 4.128 4.208 1.00 0.00 C ATOM 88 O ALA A 7 4.743 4.942 5.091 1.00 0.00 O ATOM 89 CB ALA A 7 6.403 5.725 2.971 1.00 0.00 C ATOM 0 H ALA A 7 5.767 3.777 1.406 1.00 0.00 H new ATOM 0 HA ALA A 7 7.122 3.942 3.947 1.00 0.00 H new ATOM 0 HB1 ALA A 7 6.449 6.346 3.866 1.00 0.00 H new ATOM 0 HB2 ALA A 7 7.322 5.847 2.397 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.552 6.029 2.362 1.00 0.00 H new ATOM 95 N CYS A 8 4.177 3.096 3.927 1.00 0.00 N ATOM 96 CA CYS A 8 2.947 2.813 4.619 1.00 0.00 C ATOM 97 C CYS A 8 3.215 1.759 5.649 1.00 0.00 C ATOM 98 O CYS A 8 2.916 1.942 6.827 1.00 0.00 O ATOM 99 CB CYS A 8 1.842 2.342 3.644 1.00 0.00 C ATOM 100 SG CYS A 8 1.221 3.775 2.711 1.00 0.00 S ATOM 0 H CYS A 8 4.379 2.426 3.185 1.00 0.00 H new ATOM 0 HA CYS A 8 2.588 3.726 5.095 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.239 1.591 2.960 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.029 1.872 4.196 1.00 0.00 H new ATOM 105 N GLY A 9 3.788 0.614 5.245 1.00 0.00 N ATOM 106 CA GLY A 9 4.044 -0.459 6.151 1.00 0.00 C ATOM 107 C GLY A 9 4.469 -1.477 5.165 1.00 0.00 C ATOM 108 O GLY A 9 4.613 -1.134 3.990 1.00 0.00 O ATOM 0 H GLY A 9 4.076 0.431 4.284 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.821 -0.223 6.878 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.160 -0.758 6.714 1.00 0.00 H new ATOM 112 N LYS A 10 4.655 -2.743 5.598 1.00 0.00 N ATOM 113 CA LYS A 10 5.081 -3.811 4.724 1.00 0.00 C ATOM 114 C LYS A 10 3.891 -4.659 4.358 1.00 0.00 C ATOM 115 O LYS A 10 4.009 -5.863 4.138 1.00 0.00 O ATOM 116 CB LYS A 10 6.174 -4.697 5.363 1.00 0.00 C ATOM 117 CG LYS A 10 7.431 -3.889 5.729 1.00 0.00 C ATOM 118 CD LYS A 10 8.610 -4.772 6.173 1.00 0.00 C ATOM 119 CE LYS A 10 9.886 -3.981 6.496 1.00 0.00 C ATOM 120 NZ LYS A 10 10.405 -3.270 5.303 1.00 0.00 N ATOM 0 H LYS A 10 4.509 -3.033 6.565 1.00 0.00 H new ATOM 0 HA LYS A 10 5.514 -3.356 3.834 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.776 -5.174 6.259 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.445 -5.494 4.671 1.00 0.00 H new ATOM 0 HG2 LYS A 10 7.735 -3.293 4.869 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.186 -3.191 6.530 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.314 -5.342 7.053 1.00 0.00 H new ATOM 0 HD3 LYS A 10 8.829 -5.493 5.385 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.678 -3.261 7.287 1.00 0.00 H new ATOM 0 HE3 LYS A 10 10.649 -4.660 6.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 11.343 -2.874 5.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 10.483 -3.936 4.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.754 -2.501 5.047 1.00 0.00 H new ATOM 134 N TYR A 11 2.715 -4.019 4.235 1.00 0.00 N ATOM 135 CA TYR A 11 1.557 -4.555 3.614 1.00 0.00 C ATOM 136 C TYR A 11 1.186 -3.235 3.059 1.00 0.00 C ATOM 137 O TYR A 11 1.214 -2.249 3.795 1.00 0.00 O ATOM 138 CB TYR A 11 0.423 -5.027 4.556 1.00 0.00 C ATOM 139 CG TYR A 11 0.842 -6.268 5.293 1.00 0.00 C ATOM 140 CD1 TYR A 11 1.019 -7.480 4.604 1.00 0.00 C ATOM 141 CD2 TYR A 11 1.057 -6.234 6.681 1.00 0.00 C ATOM 142 CE1 TYR A 11 1.405 -8.639 5.291 1.00 0.00 C ATOM 143 CE2 TYR A 11 1.441 -7.390 7.370 1.00 0.00 C ATOM 144 CZ TYR A 11 1.613 -8.596 6.677 1.00 0.00 C ATOM 145 OH TYR A 11 1.995 -9.757 7.384 1.00 0.00 O ATOM 0 H TYR A 11 2.571 -3.074 4.591 1.00 0.00 H new ATOM 0 HA TYR A 11 1.711 -5.441 2.998 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.179 -4.238 5.267 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.480 -5.226 3.979 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.856 -7.519 3.537 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.925 -5.308 7.221 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.542 -9.565 4.753 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.605 -7.353 8.437 1.00 0.00 H new ATOM 0 HH TYR A 11 2.096 -9.543 8.335 1.00 0.00 H new ATOM 155 N TYR A 12 0.955 -3.168 1.749 1.00 0.00 N ATOM 156 CA TYR A 12 0.559 -1.999 1.031 1.00 0.00 C ATOM 157 C TYR A 12 0.315 -2.658 -0.296 1.00 0.00 C ATOM 158 O TYR A 12 0.467 -3.880 -0.388 1.00 0.00 O ATOM 159 CB TYR A 12 1.559 -0.796 0.996 1.00 0.00 C ATOM 160 CG TYR A 12 2.894 -1.096 0.370 1.00 0.00 C ATOM 161 CD1 TYR A 12 3.840 -1.919 1.004 1.00 0.00 C ATOM 162 CD2 TYR A 12 3.204 -0.548 -0.882 1.00 0.00 C ATOM 163 CE1 TYR A 12 5.033 -2.264 0.357 1.00 0.00 C ATOM 164 CE2 TYR A 12 4.400 -0.874 -1.526 1.00 0.00 C ATOM 165 CZ TYR A 12 5.290 -1.772 -0.928 1.00 0.00 C ATOM 166 OH TYR A 12 6.373 -2.267 -1.681 1.00 0.00 O ATOM 0 H TYR A 12 1.050 -3.984 1.144 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.275 -1.458 1.477 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.096 0.026 0.451 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.723 -0.450 2.016 1.00 0.00 H new ATOM 0 HD1 TYR A 12 3.645 -2.289 2.000 1.00 0.00 H new ATOM 0 HD2 TYR A 12 2.511 0.133 -1.354 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.751 -2.906 0.847 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.637 -0.434 -2.483 1.00 0.00 H new ATOM 0 HH TYR A 12 6.052 -2.570 -2.556 1.00 0.00 H new ATOM 176 N SER A 13 -0.086 -1.899 -1.338 1.00 0.00 N ATOM 177 CA SER A 13 -0.752 -2.459 -2.491 1.00 0.00 C ATOM 178 C SER A 13 0.188 -2.714 -3.619 1.00 0.00 C ATOM 179 O SER A 13 -0.227 -3.077 -4.717 1.00 0.00 O ATOM 180 CB SER A 13 -1.860 -1.506 -3.015 1.00 0.00 C ATOM 181 OG SER A 13 -2.573 -0.894 -1.939 1.00 0.00 O ATOM 0 H SER A 13 0.050 -0.889 -1.386 1.00 0.00 H new ATOM 0 HA SER A 13 -1.182 -3.403 -2.154 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.412 -0.735 -3.642 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.555 -2.064 -3.643 1.00 0.00 H new ATOM 0 HG SER A 13 -3.437 -0.565 -2.264 1.00 0.00 H new ATOM 187 N CYS A 14 1.483 -2.541 -3.352 1.00 0.00 N ATOM 188 CA CYS A 14 2.531 -2.829 -4.301 1.00 0.00 C ATOM 189 C CYS A 14 3.661 -3.496 -3.499 1.00 0.00 C ATOM 190 O CYS A 14 4.844 -3.157 -3.649 1.00 0.00 O ATOM 191 CB CYS A 14 3.074 -1.566 -5.017 1.00 0.00 C ATOM 192 SG CYS A 14 1.807 -0.779 -6.062 1.00 0.00 S ATOM 0 H CYS A 14 1.826 -2.192 -2.457 1.00 0.00 H new ATOM 0 HA CYS A 14 2.136 -3.468 -5.091 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.427 -0.851 -4.274 1.00 0.00 H new ATOM 0 HB3 CYS A 14 3.933 -1.838 -5.631 1.00 0.00 H new HETATM 197 N NH2 A 15 3.268 -4.448 -2.604 1.00 0.00 N TER 200 NH2 A 15