USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 89 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 Set 1.1: A 13 TYR OH : rot -40:sc= 1.07 USER MOD Set 1.2: A 17 GLN : amide:sc= 0.924 K(o=2,f=-0.55) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -150:sc= 0.288 (180deg=-0.124!) USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 9 -9.481 3.423 4.126 1.00 0.00 N ATOM 112 CA ASP A 9 -9.375 2.788 5.459 1.00 0.00 C ATOM 113 C ASP A 9 -8.668 1.409 5.315 1.00 0.00 C ATOM 114 O ASP A 9 -7.682 1.101 5.960 1.00 0.00 O ATOM 115 CB ASP A 9 -10.863 2.754 5.933 1.00 0.00 C ATOM 116 CG ASP A 9 -11.494 4.138 5.897 1.00 0.00 C ATOM 117 OD1 ASP A 9 -11.779 4.590 4.799 1.00 0.00 O ATOM 118 OD2 ASP A 9 -11.646 4.660 6.972 1.00 0.00 O ATOM 0 HA ASP A 9 -8.763 3.302 6.200 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -11.433 2.077 5.297 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -10.914 2.357 6.947 1.00 0.00 H new ATOM 123 N VAL A 10 -9.211 0.614 4.434 1.00 0.00 N ATOM 124 CA VAL A 10 -8.668 -0.763 4.147 1.00 0.00 C ATOM 125 C VAL A 10 -7.132 -0.690 3.983 1.00 0.00 C ATOM 126 O VAL A 10 -6.360 -1.401 4.598 1.00 0.00 O ATOM 127 CB VAL A 10 -9.367 -1.266 2.862 1.00 0.00 C ATOM 128 CG1 VAL A 10 -8.841 -2.666 2.491 1.00 0.00 C ATOM 129 CG2 VAL A 10 -10.874 -1.415 3.129 1.00 0.00 C ATOM 0 H VAL A 10 -10.032 0.861 3.881 1.00 0.00 H new ATOM 0 HA VAL A 10 -8.866 -1.458 4.963 1.00 0.00 H new ATOM 0 HB VAL A 10 -9.171 -0.553 2.061 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.338 -3.013 1.585 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -7.766 -2.617 2.319 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.047 -3.360 3.306 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -11.370 -1.769 2.226 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.032 -2.132 3.935 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -11.290 -0.449 3.416 1.00 0.00 H new ATOM 139 N SER A 11 -6.732 0.218 3.136 1.00 0.00 N ATOM 140 CA SER A 11 -5.265 0.432 2.852 1.00 0.00 C ATOM 141 C SER A 11 -4.613 0.995 4.116 1.00 0.00 C ATOM 142 O SER A 11 -3.564 0.533 4.518 1.00 0.00 O ATOM 143 CB SER A 11 -5.086 1.427 1.708 1.00 0.00 C ATOM 144 OG SER A 11 -3.671 1.590 1.587 1.00 0.00 O ATOM 0 H SER A 11 -7.359 0.833 2.617 1.00 0.00 H new ATOM 0 HA SER A 11 -4.804 -0.513 2.566 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.522 1.049 0.783 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.577 2.375 1.928 1.00 0.00 H new ATOM 0 HG SER A 11 -3.475 2.221 0.863 1.00 0.00 H new ATOM 150 N SER A 12 -5.253 1.985 4.690 1.00 0.00 N ATOM 151 CA SER A 12 -4.734 2.637 5.962 1.00 0.00 C ATOM 152 C SER A 12 -4.274 1.512 6.914 1.00 0.00 C ATOM 153 O SER A 12 -3.172 1.493 7.422 1.00 0.00 O ATOM 154 CB SER A 12 -5.866 3.459 6.612 1.00 0.00 C ATOM 155 OG SER A 12 -5.207 4.062 7.722 1.00 0.00 O ATOM 0 H SER A 12 -6.124 2.382 4.337 1.00 0.00 H new ATOM 0 HA SER A 12 -3.901 3.306 5.746 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.272 4.203 5.927 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.697 2.828 6.927 1.00 0.00 H new ATOM 0 HG SER A 12 -5.843 4.620 8.217 1.00 0.00 H new ATOM 161 N TYR A 13 -5.163 0.575 7.116 1.00 0.00 N ATOM 162 CA TYR A 13 -4.876 -0.601 8.000 1.00 0.00 C ATOM 163 C TYR A 13 -3.731 -1.438 7.363 1.00 0.00 C ATOM 164 O TYR A 13 -2.702 -1.633 7.981 1.00 0.00 O ATOM 165 CB TYR A 13 -6.195 -1.415 8.130 1.00 0.00 C ATOM 166 CG TYR A 13 -5.865 -2.863 8.526 1.00 0.00 C ATOM 167 CD1 TYR A 13 -5.207 -3.154 9.704 1.00 0.00 C ATOM 168 CD2 TYR A 13 -6.216 -3.900 7.686 1.00 0.00 C ATOM 169 CE1 TYR A 13 -4.904 -4.466 10.028 1.00 0.00 C ATOM 170 CE2 TYR A 13 -5.908 -5.206 8.021 1.00 0.00 C ATOM 171 CZ TYR A 13 -5.254 -5.489 9.186 1.00 0.00 C ATOM 172 OH TYR A 13 -4.944 -6.786 9.504 1.00 0.00 O ATOM 0 H TYR A 13 -6.094 0.573 6.699 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.547 -0.300 8.995 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.843 -0.960 8.879 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.739 -1.400 7.186 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.927 -2.356 10.375 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.734 -3.691 6.762 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.388 -4.685 10.951 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.187 -6.009 7.355 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.048 -6.821 9.900 1.00 0.00 H new ATOM 182 N LEU A 14 -3.959 -1.906 6.157 1.00 0.00 N ATOM 183 CA LEU A 14 -2.944 -2.729 5.402 1.00 0.00 C ATOM 184 C LEU A 14 -1.512 -2.258 5.764 1.00 0.00 C ATOM 185 O LEU A 14 -0.726 -3.006 6.310 1.00 0.00 O ATOM 186 CB LEU A 14 -3.291 -2.556 3.889 1.00 0.00 C ATOM 187 CG LEU A 14 -2.573 -3.594 3.005 1.00 0.00 C ATOM 188 CD1 LEU A 14 -3.203 -3.525 1.613 1.00 0.00 C ATOM 189 CD2 LEU A 14 -1.098 -3.218 2.815 1.00 0.00 C ATOM 0 H LEU A 14 -4.829 -1.750 5.647 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.976 -3.787 5.661 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.368 -2.648 3.752 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.013 -1.552 3.567 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.658 -4.575 3.473 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.718 -4.249 0.958 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.266 -3.754 1.683 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.074 -2.523 1.205 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.610 -3.964 2.188 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -1.030 -2.241 2.336 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.604 -3.181 3.786 1.00 0.00 H new ATOM 201 N GLU A 15 -1.228 -1.020 5.473 1.00 0.00 N ATOM 202 CA GLU A 15 0.130 -0.450 5.783 1.00 0.00 C ATOM 203 C GLU A 15 0.235 -0.223 7.304 1.00 0.00 C ATOM 204 O GLU A 15 1.242 -0.488 7.946 1.00 0.00 O ATOM 205 CB GLU A 15 0.265 0.848 4.952 1.00 0.00 C ATOM 206 CG GLU A 15 0.836 0.405 3.552 1.00 0.00 C ATOM 207 CD GLU A 15 2.276 -0.091 3.673 1.00 0.00 C ATOM 208 OE1 GLU A 15 3.127 0.775 3.743 1.00 0.00 O ATOM 209 OE2 GLU A 15 2.443 -1.296 3.705 1.00 0.00 O ATOM 0 H GLU A 15 -1.876 -0.368 5.031 1.00 0.00 H new ATOM 0 HA GLU A 15 0.950 -1.117 5.516 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.700 1.344 4.842 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.934 1.557 5.440 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.211 -0.384 3.135 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.795 1.244 2.858 1.00 0.00 H new ATOM 216 N GLY A 16 -0.838 0.285 7.859 1.00 0.00 N ATOM 217 CA GLY A 16 -0.968 0.574 9.345 1.00 0.00 C ATOM 218 C GLY A 16 -0.180 -0.489 10.107 1.00 0.00 C ATOM 219 O GLY A 16 0.539 -0.220 11.048 1.00 0.00 O ATOM 0 H GLY A 16 -1.674 0.526 7.326 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.585 1.568 9.574 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.016 0.559 9.645 1.00 0.00 H new ATOM 223 N GLN A 17 -0.362 -1.688 9.638 1.00 0.00 N ATOM 224 CA GLN A 17 0.306 -2.910 10.194 1.00 0.00 C ATOM 225 C GLN A 17 1.500 -3.437 9.329 1.00 0.00 C ATOM 226 O GLN A 17 2.563 -3.656 9.877 1.00 0.00 O ATOM 227 CB GLN A 17 -0.834 -3.950 10.355 1.00 0.00 C ATOM 228 CG GLN A 17 -0.269 -5.346 10.788 1.00 0.00 C ATOM 229 CD GLN A 17 -1.388 -6.283 11.224 1.00 0.00 C ATOM 230 OE1 GLN A 17 -2.387 -6.481 10.579 1.00 0.00 O ATOM 231 NE2 GLN A 17 -1.303 -6.918 12.338 1.00 0.00 N ATOM 0 H GLN A 17 -0.979 -1.886 8.850 1.00 0.00 H new ATOM 0 HA GLN A 17 0.791 -2.687 11.145 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.549 -3.598 11.098 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -1.375 -4.049 9.414 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.280 -5.792 9.959 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.440 -5.216 11.606 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -0.484 -6.796 12.933 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -2.055 -7.544 12.627 1.00 0.00 H new ATOM 240 N ALA A 18 1.342 -3.616 8.047 1.00 0.00 N ATOM 241 CA ALA A 18 2.451 -4.125 7.165 1.00 0.00 C ATOM 242 C ALA A 18 3.614 -3.127 6.894 1.00 0.00 C ATOM 243 O ALA A 18 4.772 -3.487 7.007 1.00 0.00 O ATOM 244 CB ALA A 18 1.779 -4.564 5.844 1.00 0.00 C ATOM 0 H ALA A 18 0.470 -3.428 7.553 1.00 0.00 H new ATOM 0 HA ALA A 18 2.950 -4.943 7.686 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.537 -4.945 5.159 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.049 -5.347 6.050 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.276 -3.710 5.390 1.00 0.00 H new ATOM 250 N ALA A 19 3.267 -1.916 6.542 1.00 0.00 N ATOM 251 CA ALA A 19 4.255 -0.811 6.238 1.00 0.00 C ATOM 252 C ALA A 19 5.668 -1.028 6.813 1.00 0.00 C ATOM 253 O ALA A 19 6.673 -0.896 6.151 1.00 0.00 O ATOM 254 CB ALA A 19 3.640 0.498 6.773 1.00 0.00 C ATOM 0 H ALA A 19 2.294 -1.626 6.446 1.00 0.00 H new ATOM 0 HA ALA A 19 4.413 -0.785 5.160 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.320 1.327 6.576 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.688 0.683 6.275 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.476 0.411 7.847 1.00 0.00 H new ATOM 260 N LYS A 20 5.651 -1.352 8.075 1.00 0.00 N ATOM 261 CA LYS A 20 6.860 -1.637 8.927 1.00 0.00 C ATOM 262 C LYS A 20 8.155 -1.982 8.160 1.00 0.00 C ATOM 263 O LYS A 20 9.199 -1.430 8.445 1.00 0.00 O ATOM 264 CB LYS A 20 6.397 -2.769 9.896 1.00 0.00 C ATOM 265 CG LYS A 20 5.774 -2.145 11.173 1.00 0.00 C ATOM 266 CD LYS A 20 4.575 -1.230 10.787 1.00 0.00 C ATOM 267 CE LYS A 20 4.026 -0.535 12.001 1.00 0.00 C ATOM 268 NZ LYS A 20 2.854 0.258 11.527 1.00 0.00 N ATOM 0 H LYS A 20 4.778 -1.439 8.596 1.00 0.00 H new ATOM 0 HA LYS A 20 7.170 -0.733 9.452 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.668 -3.409 9.400 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.244 -3.400 10.165 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.438 -2.933 11.847 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.526 -1.566 11.709 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.896 -0.491 10.053 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.792 -1.826 10.318 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.727 -1.256 12.762 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.778 0.112 12.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.744 1.104 12.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.006 0.546 10.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.994 -0.323 11.589 1.00 0.00 H new ATOM 282 N GLU A 21 8.049 -2.874 7.216 1.00 0.00 N ATOM 283 CA GLU A 21 9.267 -3.253 6.424 1.00 0.00 C ATOM 284 C GLU A 21 9.244 -2.557 5.045 1.00 0.00 C ATOM 285 O GLU A 21 10.301 -2.257 4.534 1.00 0.00 O ATOM 286 CB GLU A 21 9.318 -4.825 6.300 1.00 0.00 C ATOM 287 CG GLU A 21 8.899 -5.416 4.897 1.00 0.00 C ATOM 288 CD GLU A 21 9.801 -5.023 3.724 1.00 0.00 C ATOM 289 OE1 GLU A 21 10.999 -5.277 3.695 1.00 0.00 O ATOM 290 OE2 GLU A 21 9.213 -4.445 2.841 1.00 0.00 O ATOM 0 H GLU A 21 7.188 -3.355 6.956 1.00 0.00 H new ATOM 0 HA GLU A 21 10.172 -2.918 6.930 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.332 -5.156 6.525 1.00 0.00 H new ATOM 0 HB3 GLU A 21 8.667 -5.252 7.063 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.880 -6.503 4.971 1.00 0.00 H new ATOM 0 HG3 GLU A 21 7.882 -5.094 4.675 1.00 0.00 H new