USER MOD reduce.3.24.130724 H: found=0, std=0, add=125, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 124 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 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 CYS SG : rot 180:sc= -0.206 USER MOD Single : A 11 LYS NZ :NH3+ -157:sc= -0.432 (180deg=-0.9) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -142:sc= -0.109 (180deg=-0.961) USER MOD ----------------------------------------------------------------- ATOM 56 N SER A 5 -4.434 2.599 5.047 1.00 0.00 N ATOM 57 CA SER A 5 -4.380 1.162 5.273 1.00 0.00 C ATOM 58 C SER A 5 -3.765 0.481 4.051 1.00 0.00 C ATOM 59 O SER A 5 -2.698 -0.119 4.151 1.00 0.00 O ATOM 60 CB SER A 5 -5.785 0.620 5.573 1.00 0.00 C ATOM 61 OG SER A 5 -5.734 -0.778 5.759 1.00 0.00 O ATOM 0 HA SER A 5 -3.754 0.947 6.139 1.00 0.00 H new ATOM 0 HB2 SER A 5 -6.186 1.099 6.466 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.460 0.861 4.752 1.00 0.00 H new ATOM 0 HG SER A 5 -6.634 -1.115 5.952 1.00 0.00 H new ATOM 67 N THR A 6 -4.436 0.583 2.898 1.00 0.00 N ATOM 68 CA THR A 6 -3.951 0.044 1.635 1.00 0.00 C ATOM 69 C THR A 6 -2.662 0.755 1.211 1.00 0.00 C ATOM 70 O THR A 6 -1.750 0.109 0.699 1.00 0.00 O ATOM 71 CB THR A 6 -5.061 0.147 0.579 1.00 0.00 C ATOM 72 OG1 THR A 6 -6.158 -0.643 0.989 1.00 0.00 O ATOM 73 CG2 THR A 6 -4.597 -0.317 -0.806 1.00 0.00 C ATOM 0 H THR A 6 -5.340 1.048 2.821 1.00 0.00 H new ATOM 0 HA THR A 6 -3.700 -1.011 1.749 1.00 0.00 H new ATOM 0 HB THR A 6 -5.342 1.197 0.495 1.00 0.00 H new ATOM 0 HG1 THR A 6 -6.873 -0.582 0.321 1.00 0.00 H new ATOM 0 HG21 THR A 6 -5.419 -0.224 -1.515 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.762 0.301 -1.136 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.279 -1.358 -0.753 1.00 0.00 H new ATOM 81 N CYS A 7 -2.572 2.070 1.454 1.00 0.00 N ATOM 82 CA CYS A 7 -1.371 2.852 1.200 1.00 0.00 C ATOM 83 C CYS A 7 -0.216 2.403 2.099 1.00 0.00 C ATOM 84 O CYS A 7 0.924 2.365 1.644 1.00 0.00 O ATOM 85 CB CYS A 7 -1.657 4.350 1.369 1.00 0.00 C ATOM 86 SG CYS A 7 -1.814 4.954 3.072 1.00 0.00 S ATOM 0 H CYS A 7 -3.342 2.619 1.836 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.067 2.679 0.168 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.858 4.908 0.881 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.579 4.584 0.837 1.00 0.00 H new ATOM 0 HG CYS A 7 -2.052 6.232 3.059 1.00 0.00 H new ATOM 91 N VAL A 8 -0.507 2.068 3.364 1.00 0.00 N ATOM 92 CA VAL A 8 0.489 1.652 4.343 1.00 0.00 C ATOM 93 C VAL A 8 1.087 0.308 3.925 1.00 0.00 C ATOM 94 O VAL A 8 2.305 0.186 3.807 1.00 0.00 O ATOM 95 CB VAL A 8 -0.136 1.601 5.751 1.00 0.00 C ATOM 96 CG1 VAL A 8 0.906 1.187 6.797 1.00 0.00 C ATOM 97 CG2 VAL A 8 -0.719 2.964 6.149 1.00 0.00 C ATOM 0 H VAL A 8 -1.457 2.081 3.734 1.00 0.00 H new ATOM 0 HA VAL A 8 1.300 2.380 4.380 1.00 0.00 H new ATOM 0 HB VAL A 8 -0.937 0.862 5.719 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.441 1.158 7.782 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.296 0.199 6.551 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.723 1.909 6.802 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.153 2.897 7.147 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.073 3.713 6.147 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.492 3.251 5.436 1.00 0.00 H new ATOM 107 N LEU A 9 0.221 -0.684 3.682 1.00 0.00 N ATOM 108 CA LEU A 9 0.594 -2.022 3.241 1.00 0.00 C ATOM 109 C LEU A 9 1.375 -1.969 1.925 1.00 0.00 C ATOM 110 O LEU A 9 2.410 -2.620 1.801 1.00 0.00 O ATOM 111 CB LEU A 9 -0.669 -2.882 3.086 1.00 0.00 C ATOM 112 CG LEU A 9 -1.376 -3.177 4.421 1.00 0.00 C ATOM 113 CD1 LEU A 9 -2.785 -3.711 4.142 1.00 0.00 C ATOM 114 CD2 LEU A 9 -0.604 -4.206 5.258 1.00 0.00 C ATOM 0 H LEU A 9 -0.786 -0.568 3.792 1.00 0.00 H new ATOM 0 HA LEU A 9 1.243 -2.471 3.993 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.366 -2.374 2.419 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -0.401 -3.825 2.609 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.424 -2.247 4.988 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -3.288 -3.921 5.086 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.353 -2.965 3.586 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -2.717 -4.627 3.555 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.135 -4.387 6.192 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.521 -5.139 4.701 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.393 -3.823 5.476 1.00 0.00 H new ATOM 126 N GLY A 10 0.887 -1.189 0.953 1.00 0.00 N ATOM 127 CA GLY A 10 1.530 -1.013 -0.340 1.00 0.00 C ATOM 128 C GLY A 10 2.928 -0.410 -0.201 1.00 0.00 C ATOM 129 O GLY A 10 3.871 -0.892 -0.826 1.00 0.00 O ATOM 0 H GLY A 10 0.022 -0.658 1.051 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.598 -1.976 -0.846 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.916 -0.366 -0.966 1.00 0.00 H new ATOM 133 N LYS A 11 3.053 0.642 0.617 1.00 0.00 N ATOM 134 CA LYS A 11 4.290 1.378 0.829 1.00 0.00 C ATOM 135 C LYS A 11 5.370 0.490 1.449 1.00 0.00 C ATOM 136 O LYS A 11 6.473 0.422 0.911 1.00 0.00 O ATOM 137 CB LYS A 11 3.994 2.616 1.685 1.00 0.00 C ATOM 138 CG LYS A 11 5.250 3.429 2.014 1.00 0.00 C ATOM 139 CD LYS A 11 4.921 4.829 2.553 1.00 0.00 C ATOM 140 CE LYS A 11 4.035 4.828 3.808 1.00 0.00 C ATOM 141 NZ LYS A 11 2.597 4.772 3.485 1.00 0.00 N ATOM 0 H LYS A 11 2.272 1.009 1.161 1.00 0.00 H new ATOM 0 HA LYS A 11 4.686 1.706 -0.132 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.283 3.253 1.159 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.516 2.303 2.614 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.845 2.890 2.751 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.863 3.523 1.118 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.853 5.347 2.780 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.422 5.400 1.770 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.297 3.974 4.433 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.238 5.725 4.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.047 5.155 4.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.411 5.336 2.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.318 3.785 3.315 1.00 0.00 H new ATOM 155 N LEU A 12 5.066 -0.186 2.566 1.00 0.00 N ATOM 156 CA LEU A 12 6.037 -1.039 3.243 1.00 0.00 C ATOM 157 C LEU A 12 6.399 -2.265 2.400 1.00 0.00 C ATOM 158 O LEU A 12 7.553 -2.686 2.413 1.00 0.00 O ATOM 159 CB LEU A 12 5.590 -1.378 4.676 1.00 0.00 C ATOM 160 CG LEU A 12 4.354 -2.286 4.801 1.00 0.00 C ATOM 161 CD1 LEU A 12 4.720 -3.776 4.848 1.00 0.00 C ATOM 162 CD2 LEU A 12 3.604 -1.947 6.095 1.00 0.00 C ATOM 0 H LEU A 12 4.151 -0.154 3.016 1.00 0.00 H new ATOM 0 HA LEU A 12 6.965 -0.477 3.350 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.422 -1.858 5.191 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.385 -0.445 5.202 1.00 0.00 H new ATOM 0 HG LEU A 12 3.739 -2.109 3.919 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.811 -4.371 4.936 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.246 -4.050 3.934 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.363 -3.966 5.707 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.728 -2.589 6.186 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.262 -2.107 6.949 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.289 -0.904 6.070 1.00 0.00 H new ATOM 174 N SER A 13 5.439 -2.820 1.646 1.00 0.00 N ATOM 175 CA SER A 13 5.687 -3.943 0.750 1.00 0.00 C ATOM 176 C SER A 13 6.674 -3.543 -0.349 1.00 0.00 C ATOM 177 O SER A 13 7.632 -4.268 -0.607 1.00 0.00 O ATOM 178 CB SER A 13 4.365 -4.442 0.157 1.00 0.00 C ATOM 179 OG SER A 13 4.600 -5.533 -0.707 1.00 0.00 O ATOM 0 H SER A 13 4.471 -2.498 1.645 1.00 0.00 H new ATOM 0 HA SER A 13 6.135 -4.759 1.317 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.689 -4.742 0.958 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.875 -3.635 -0.389 1.00 0.00 H new ATOM 0 HG SER A 13 3.749 -5.845 -1.079 1.00 0.00 H new ATOM 185 N GLN A 14 6.443 -2.382 -0.976 1.00 0.00 N ATOM 186 CA GLN A 14 7.306 -1.827 -2.009 1.00 0.00 C ATOM 187 C GLN A 14 8.711 -1.565 -1.459 1.00 0.00 C ATOM 188 O GLN A 14 9.694 -1.929 -2.099 1.00 0.00 O ATOM 189 CB GLN A 14 6.666 -0.550 -2.568 1.00 0.00 C ATOM 190 CG GLN A 14 7.470 0.025 -3.740 1.00 0.00 C ATOM 191 CD GLN A 14 6.818 1.288 -4.296 1.00 0.00 C ATOM 192 OE1 GLN A 14 7.330 2.389 -4.104 1.00 0.00 O ATOM 193 NE2 GLN A 14 5.687 1.131 -4.989 1.00 0.00 N ATOM 0 H GLN A 14 5.634 -1.796 -0.770 1.00 0.00 H new ATOM 0 HA GLN A 14 7.413 -2.545 -2.822 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.650 -0.767 -2.896 1.00 0.00 H new ATOM 0 HB3 GLN A 14 6.593 0.196 -1.777 1.00 0.00 H new ATOM 0 HG2 GLN A 14 8.484 0.252 -3.411 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.551 -0.722 -4.529 1.00 0.00 H new ATOM 0 HE21 GLN A 14 5.297 0.198 -5.124 1.00 0.00 H new ATOM 0 HE22 GLN A 14 5.213 1.944 -5.383 1.00 0.00 H new ATOM 202 N GLU A 15 8.802 -0.946 -0.275 1.00 0.00 N ATOM 203 CA GLU A 15 10.058 -0.630 0.392 1.00 0.00 C ATOM 204 C GLU A 15 10.892 -1.894 0.616 1.00 0.00 C ATOM 205 O GLU A 15 12.062 -1.932 0.242 1.00 0.00 O ATOM 206 CB GLU A 15 9.752 0.096 1.709 1.00 0.00 C ATOM 207 CG GLU A 15 11.025 0.523 2.445 1.00 0.00 C ATOM 208 CD GLU A 15 10.681 1.319 3.701 1.00 0.00 C ATOM 209 OE1 GLU A 15 10.387 0.665 4.725 1.00 0.00 O ATOM 210 OE2 GLU A 15 10.712 2.565 3.614 1.00 0.00 O ATOM 0 H GLU A 15 7.982 -0.647 0.253 1.00 0.00 H new ATOM 0 HA GLU A 15 10.655 0.028 -0.240 1.00 0.00 H new ATOM 0 HB2 GLU A 15 9.141 0.975 1.504 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.164 -0.557 2.354 1.00 0.00 H new ATOM 0 HG2 GLU A 15 11.608 -0.358 2.715 1.00 0.00 H new ATOM 0 HG3 GLU A 15 11.647 1.127 1.785 1.00 0.00 H new ATOM 217 N LEU A 16 10.281 -2.930 1.206 1.00 0.00 N ATOM 218 CA LEU A 16 10.916 -4.219 1.443 1.00 0.00 C ATOM 219 C LEU A 16 11.353 -4.873 0.129 1.00 0.00 C ATOM 220 O LEU A 16 12.440 -5.442 0.069 1.00 0.00 O ATOM 221 CB LEU A 16 9.963 -5.139 2.220 1.00 0.00 C ATOM 222 CG LEU A 16 9.744 -4.695 3.677 1.00 0.00 C ATOM 223 CD1 LEU A 16 8.527 -5.428 4.252 1.00 0.00 C ATOM 224 CD2 LEU A 16 10.967 -4.992 4.555 1.00 0.00 C ATOM 0 H LEU A 16 9.316 -2.888 1.535 1.00 0.00 H new ATOM 0 HA LEU A 16 11.812 -4.055 2.041 1.00 0.00 H new ATOM 0 HB2 LEU A 16 9.001 -5.170 1.708 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.361 -6.154 2.212 1.00 0.00 H new ATOM 0 HG LEU A 16 9.581 -3.617 3.676 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.369 -5.116 5.284 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.644 -5.187 3.660 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.702 -6.503 4.221 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.771 -4.663 5.576 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.166 -6.064 4.551 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.834 -4.460 4.163 1.00 0.00 H new ATOM 236 N HIS A 17 10.524 -4.788 -0.920 1.00 0.00 N ATOM 237 CA HIS A 17 10.828 -5.350 -2.230 1.00 0.00 C ATOM 238 C HIS A 17 12.000 -4.631 -2.911 1.00 0.00 C ATOM 239 O HIS A 17 12.739 -5.258 -3.669 1.00 0.00 O ATOM 240 CB HIS A 17 9.574 -5.320 -3.109 1.00 0.00 C ATOM 241 CG HIS A 17 9.799 -5.944 -4.461 1.00 0.00 C ATOM 242 ND1 HIS A 17 10.003 -5.189 -5.606 1.00 0.00 N ATOM 243 CD2 HIS A 17 9.916 -7.253 -4.863 1.00 0.00 C ATOM 244 CE1 HIS A 17 10.222 -6.049 -6.615 1.00 0.00 C ATOM 245 NE2 HIS A 17 10.182 -7.325 -6.227 1.00 0.00 N ATOM 0 H HIS A 17 9.618 -4.322 -0.876 1.00 0.00 H new ATOM 0 HA HIS A 17 11.140 -6.385 -2.089 1.00 0.00 H new ATOM 0 HB2 HIS A 17 8.766 -5.846 -2.600 1.00 0.00 H new ATOM 0 HB3 HIS A 17 9.251 -4.287 -3.239 1.00 0.00 H new ATOM 0 HD2 HIS A 17 9.815 -8.108 -4.210 1.00 0.00 H new ATOM 0 HE1 HIS A 17 10.410 -5.740 -7.633 1.00 0.00 H new ATOM 0 HE2 HIS A 17 10.315 -8.160 -6.798 1.00 0.00 H new ATOM 253 N LYS A 18 12.175 -3.327 -2.653 1.00 0.00 N ATOM 254 CA LYS A 18 13.274 -2.544 -3.201 1.00 0.00 C ATOM 255 C LYS A 18 14.594 -2.949 -2.543 1.00 0.00 C ATOM 256 O LYS A 18 15.505 -3.396 -3.238 1.00 0.00 O ATOM 257 CB LYS A 18 13.000 -1.044 -3.027 1.00 0.00 C ATOM 258 CG LYS A 18 11.966 -0.543 -4.042 1.00 0.00 C ATOM 259 CD LYS A 18 11.367 0.823 -3.676 1.00 0.00 C ATOM 260 CE LYS A 18 12.394 1.959 -3.594 1.00 0.00 C ATOM 261 NZ LYS A 18 13.069 2.015 -2.286 1.00 0.00 N ATOM 0 H LYS A 18 11.549 -2.789 -2.053 1.00 0.00 H new ATOM 0 HA LYS A 18 13.355 -2.747 -4.269 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.641 -0.853 -2.016 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.929 -0.487 -3.146 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.434 -0.475 -5.024 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.162 -1.275 -4.122 1.00 0.00 H new ATOM 0 HD2 LYS A 18 10.610 1.085 -4.416 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.858 0.738 -2.716 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.139 1.828 -4.379 1.00 0.00 H new ATOM 0 HE3 LYS A 18 11.895 2.910 -3.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.213 3.008 -2.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.481 1.540 -1.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 13.990 1.536 -2.350 1.00 0.00 H new ATOM 275 N LEU A 19 14.704 -2.789 -1.215 1.00 0.00 N ATOM 276 CA LEU A 19 15.938 -3.069 -0.488 1.00 0.00 C ATOM 277 C LEU A 19 16.270 -4.565 -0.522 1.00 0.00 C ATOM 278 O LEU A 19 17.362 -4.927 -0.954 1.00 0.00 O ATOM 279 CB LEU A 19 15.905 -2.433 0.914 1.00 0.00 C ATOM 280 CG LEU A 19 14.843 -2.975 1.889 1.00 0.00 C ATOM 281 CD1 LEU A 19 15.423 -4.032 2.838 1.00 0.00 C ATOM 282 CD2 LEU A 19 14.289 -1.827 2.743 1.00 0.00 C ATOM 0 H LEU A 19 13.940 -2.463 -0.623 1.00 0.00 H new ATOM 0 HA LEU A 19 16.778 -2.590 -0.992 1.00 0.00 H new ATOM 0 HB2 LEU A 19 16.886 -2.563 1.371 1.00 0.00 H new ATOM 0 HB3 LEU A 19 15.747 -1.361 0.799 1.00 0.00 H new ATOM 0 HG LEU A 19 14.058 -3.432 1.287 1.00 0.00 H new ATOM 0 HD11 LEU A 19 14.641 -4.388 3.508 1.00 0.00 H new ATOM 0 HD12 LEU A 19 15.811 -4.869 2.257 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.230 -3.592 3.424 1.00 0.00 H new ATOM 0 HD21 LEU A 19 13.538 -2.215 3.431 1.00 0.00 H new ATOM 0 HD22 LEU A 19 15.100 -1.371 3.311 1.00 0.00 H new ATOM 0 HD23 LEU A 19 13.834 -1.078 2.095 1.00 0.00 H new