USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=5 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 12 SER OG : rot 180:sc= 0.606 USER MOD Set 1.2: A 20 LYS NZ :NH3+ -154:sc= 1.13 (180deg=0.969) USER MOD Single : A 11 SER OG : rot 180:sc= 0.65 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN :FLIP amide:sc= -1.73 F(o=-2.3,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 9 -7.111 4.755 5.929 1.00 0.00 N ATOM 112 CA ASP A 9 -6.868 3.956 7.168 1.00 0.00 C ATOM 113 C ASP A 9 -6.726 2.443 6.792 1.00 0.00 C ATOM 114 O ASP A 9 -5.672 1.841 6.943 1.00 0.00 O ATOM 115 CB ASP A 9 -8.101 4.311 8.073 1.00 0.00 C ATOM 116 CG ASP A 9 -9.403 3.828 7.457 1.00 0.00 C ATOM 117 OD1 ASP A 9 -9.702 4.254 6.359 1.00 0.00 O ATOM 118 OD2 ASP A 9 -10.031 3.034 8.111 1.00 0.00 O ATOM 0 HA ASP A 9 -5.943 4.178 7.700 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.973 3.859 9.057 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -8.146 5.390 8.221 1.00 0.00 H new ATOM 123 N VAL A 10 -7.800 1.874 6.309 1.00 0.00 N ATOM 124 CA VAL A 10 -7.879 0.433 5.876 1.00 0.00 C ATOM 125 C VAL A 10 -6.532 -0.066 5.306 1.00 0.00 C ATOM 126 O VAL A 10 -5.999 -1.101 5.675 1.00 0.00 O ATOM 127 CB VAL A 10 -9.019 0.341 4.823 1.00 0.00 C ATOM 128 CG1 VAL A 10 -9.138 -1.084 4.263 1.00 0.00 C ATOM 129 CG2 VAL A 10 -10.366 0.648 5.501 1.00 0.00 C ATOM 0 H VAL A 10 -8.679 2.376 6.189 1.00 0.00 H new ATOM 0 HA VAL A 10 -8.093 -0.212 6.728 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.787 1.048 4.027 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.943 -1.120 3.529 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.199 -1.367 3.787 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.356 -1.777 5.075 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -11.167 0.584 4.764 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -10.546 -0.075 6.297 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -10.340 1.653 5.923 1.00 0.00 H new ATOM 139 N SER A 11 -6.017 0.719 4.393 1.00 0.00 N ATOM 140 CA SER A 11 -4.703 0.390 3.731 1.00 0.00 C ATOM 141 C SER A 11 -3.640 0.194 4.819 1.00 0.00 C ATOM 142 O SER A 11 -3.310 -0.925 5.153 1.00 0.00 O ATOM 143 CB SER A 11 -4.295 1.558 2.778 1.00 0.00 C ATOM 144 OG SER A 11 -4.459 2.750 3.555 1.00 0.00 O ATOM 0 H SER A 11 -6.451 1.584 4.070 1.00 0.00 H new ATOM 0 HA SER A 11 -4.793 -0.524 3.144 1.00 0.00 H new ATOM 0 HB2 SER A 11 -3.265 1.448 2.438 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.924 1.578 1.888 1.00 0.00 H new ATOM 0 HG SER A 11 -4.216 3.530 3.013 1.00 0.00 H new ATOM 150 N SER A 12 -3.157 1.284 5.339 1.00 0.00 N ATOM 151 CA SER A 12 -2.111 1.334 6.422 1.00 0.00 C ATOM 152 C SER A 12 -2.191 0.199 7.465 1.00 0.00 C ATOM 153 O SER A 12 -1.215 -0.131 8.110 1.00 0.00 O ATOM 154 CB SER A 12 -2.227 2.677 7.127 1.00 0.00 C ATOM 155 OG SER A 12 -1.023 2.764 7.901 1.00 0.00 O ATOM 0 H SER A 12 -3.462 2.210 5.041 1.00 0.00 H new ATOM 0 HA SER A 12 -1.148 1.200 5.930 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.304 3.498 6.414 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.113 2.721 7.760 1.00 0.00 H new ATOM 0 HG SER A 12 -1.012 3.611 8.394 1.00 0.00 H new ATOM 161 N TYR A 13 -3.356 -0.359 7.615 1.00 0.00 N ATOM 162 CA TYR A 13 -3.582 -1.482 8.585 1.00 0.00 C ATOM 163 C TYR A 13 -3.435 -2.899 7.933 1.00 0.00 C ATOM 164 O TYR A 13 -2.697 -3.730 8.423 1.00 0.00 O ATOM 165 CB TYR A 13 -4.997 -1.274 9.174 1.00 0.00 C ATOM 166 CG TYR A 13 -5.317 -2.490 10.046 1.00 0.00 C ATOM 167 CD1 TYR A 13 -4.619 -2.707 11.214 1.00 0.00 C ATOM 168 CD2 TYR A 13 -6.287 -3.391 9.666 1.00 0.00 C ATOM 169 CE1 TYR A 13 -4.889 -3.817 11.990 1.00 0.00 C ATOM 170 CE2 TYR A 13 -6.550 -4.498 10.450 1.00 0.00 C ATOM 171 CZ TYR A 13 -5.854 -4.710 11.607 1.00 0.00 C ATOM 172 OH TYR A 13 -6.119 -5.818 12.375 1.00 0.00 O ATOM 0 H TYR A 13 -4.188 -0.081 7.095 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.818 -1.457 9.362 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.036 -0.358 9.764 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.733 -1.170 8.376 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.858 -2.006 11.524 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.843 -3.232 8.754 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.336 -3.982 12.903 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.311 -5.201 10.146 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.833 -6.343 11.956 1.00 0.00 H new ATOM 182 N LEU A 14 -4.121 -3.143 6.851 1.00 0.00 N ATOM 183 CA LEU A 14 -4.041 -4.488 6.160 1.00 0.00 C ATOM 184 C LEU A 14 -2.955 -4.462 5.071 1.00 0.00 C ATOM 185 O LEU A 14 -2.109 -5.331 4.985 1.00 0.00 O ATOM 186 CB LEU A 14 -5.487 -4.738 5.634 1.00 0.00 C ATOM 187 CG LEU A 14 -5.666 -6.107 4.948 1.00 0.00 C ATOM 188 CD1 LEU A 14 -7.172 -6.362 4.832 1.00 0.00 C ATOM 189 CD2 LEU A 14 -5.150 -6.059 3.504 1.00 0.00 C ATOM 0 H LEU A 14 -4.743 -2.470 6.402 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.738 -5.309 6.810 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.186 -4.664 6.467 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.749 -3.950 4.928 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.132 -6.864 5.523 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.342 -7.325 4.350 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.617 -6.371 5.827 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.630 -5.572 4.237 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.285 -7.034 3.037 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.707 -5.308 2.943 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.091 -5.800 3.504 1.00 0.00 H new ATOM 201 N GLU A 15 -2.997 -3.451 4.261 1.00 0.00 N ATOM 202 CA GLU A 15 -1.980 -3.314 3.163 1.00 0.00 C ATOM 203 C GLU A 15 -0.664 -2.999 3.911 1.00 0.00 C ATOM 204 O GLU A 15 0.372 -3.596 3.709 1.00 0.00 O ATOM 205 CB GLU A 15 -2.495 -2.167 2.242 1.00 0.00 C ATOM 206 CG GLU A 15 -1.324 -1.385 1.545 1.00 0.00 C ATOM 207 CD GLU A 15 -0.531 -0.517 2.519 1.00 0.00 C ATOM 208 OE1 GLU A 15 -1.143 0.250 3.237 1.00 0.00 O ATOM 209 OE2 GLU A 15 0.668 -0.681 2.494 1.00 0.00 O ATOM 0 H GLU A 15 -3.690 -2.704 4.302 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.820 -4.183 2.525 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.153 -2.585 1.480 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.092 -1.471 2.832 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.650 -2.097 1.069 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.733 -0.756 0.755 1.00 0.00 H new ATOM 216 N GLY A 16 -0.815 -2.037 4.772 1.00 0.00 N ATOM 217 CA GLY A 16 0.241 -1.476 5.675 1.00 0.00 C ATOM 218 C GLY A 16 1.483 -2.308 5.876 1.00 0.00 C ATOM 219 O GLY A 16 2.593 -1.886 5.635 1.00 0.00 O ATOM 0 H GLY A 16 -1.714 -1.572 4.898 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.543 -0.506 5.281 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.209 -1.297 6.652 1.00 0.00 H new ATOM 223 N GLN A 17 1.244 -3.497 6.323 1.00 0.00 N ATOM 224 CA GLN A 17 2.391 -4.408 6.563 1.00 0.00 C ATOM 225 C GLN A 17 2.796 -5.093 5.264 1.00 0.00 C ATOM 226 O GLN A 17 3.975 -5.167 4.963 1.00 0.00 O ATOM 227 CB GLN A 17 1.912 -5.372 7.694 1.00 0.00 C ATOM 228 CG GLN A 17 3.064 -6.344 8.116 1.00 0.00 C ATOM 229 CD GLN A 17 3.265 -7.493 7.142 1.00 0.00 C ATOM 230 OE1 GLN A 17 4.164 -7.432 6.233 1.00 0.00 O flip ATOM 231 NE2 GLN A 17 2.599 -8.499 7.174 1.00 0.00 N flip ATOM 0 H GLN A 17 0.321 -3.878 6.531 1.00 0.00 H new ATOM 0 HA GLN A 17 3.300 -3.902 6.887 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.583 -4.793 8.557 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.052 -5.947 7.349 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.993 -5.781 8.200 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.846 -6.748 9.105 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.867 -8.604 7.877 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.768 -9.244 6.498 1.00 0.00 H new ATOM 240 N ALA A 18 1.839 -5.577 4.526 1.00 0.00 N ATOM 241 CA ALA A 18 2.168 -6.255 3.234 1.00 0.00 C ATOM 242 C ALA A 18 3.114 -5.349 2.369 1.00 0.00 C ATOM 243 O ALA A 18 4.061 -5.815 1.765 1.00 0.00 O ATOM 244 CB ALA A 18 0.809 -6.538 2.554 1.00 0.00 C ATOM 0 H ALA A 18 0.846 -5.535 4.756 1.00 0.00 H new ATOM 0 HA ALA A 18 2.714 -7.188 3.374 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.977 -7.036 1.599 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.207 -7.180 3.197 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.283 -5.598 2.386 1.00 0.00 H new ATOM 250 N ALA A 19 2.808 -4.078 2.349 1.00 0.00 N ATOM 251 CA ALA A 19 3.614 -3.074 1.567 1.00 0.00 C ATOM 252 C ALA A 19 4.258 -1.835 2.295 1.00 0.00 C ATOM 253 O ALA A 19 5.465 -1.771 2.439 1.00 0.00 O ATOM 254 CB ALA A 19 2.665 -2.631 0.432 1.00 0.00 C ATOM 0 H ALA A 19 2.016 -3.678 2.852 1.00 0.00 H new ATOM 0 HA ALA A 19 4.531 -3.578 1.262 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.167 -1.895 -0.195 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.391 -3.496 -0.172 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.766 -2.189 0.861 1.00 0.00 H new ATOM 260 N LYS A 20 3.483 -0.886 2.742 1.00 0.00 N ATOM 261 CA LYS A 20 3.980 0.361 3.441 1.00 0.00 C ATOM 262 C LYS A 20 5.219 0.165 4.350 1.00 0.00 C ATOM 263 O LYS A 20 6.261 0.762 4.167 1.00 0.00 O ATOM 264 CB LYS A 20 2.733 0.874 4.181 1.00 0.00 C ATOM 265 CG LYS A 20 2.963 2.105 5.088 1.00 0.00 C ATOM 266 CD LYS A 20 1.815 2.068 6.145 1.00 0.00 C ATOM 267 CE LYS A 20 2.153 0.991 7.177 1.00 0.00 C ATOM 268 NZ LYS A 20 1.043 0.823 8.143 1.00 0.00 N ATOM 0 H LYS A 20 2.468 -0.917 2.651 1.00 0.00 H new ATOM 0 HA LYS A 20 4.378 1.085 2.730 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.970 1.124 3.444 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.333 0.064 4.791 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.940 2.060 5.569 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.934 3.029 4.510 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.712 3.039 6.629 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.862 1.848 5.664 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.348 0.045 6.672 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.065 1.263 7.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.417 0.457 9.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.584 1.742 8.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.347 0.152 7.759 1.00 0.00 H new ATOM 282 N GLU A 21 5.087 -0.676 5.322 1.00 0.00 N ATOM 283 CA GLU A 21 6.218 -0.952 6.260 1.00 0.00 C ATOM 284 C GLU A 21 7.412 -1.565 5.500 1.00 0.00 C ATOM 285 O GLU A 21 8.548 -1.249 5.778 1.00 0.00 O ATOM 286 CB GLU A 21 5.599 -1.854 7.358 1.00 0.00 C ATOM 287 CG GLU A 21 4.709 -0.879 8.243 1.00 0.00 C ATOM 288 CD GLU A 21 3.462 -1.472 8.887 1.00 0.00 C ATOM 289 OE1 GLU A 21 3.292 -2.666 8.878 1.00 0.00 O ATOM 290 OE2 GLU A 21 2.725 -0.626 9.363 1.00 0.00 O ATOM 0 H GLU A 21 4.233 -1.198 5.518 1.00 0.00 H new ATOM 0 HA GLU A 21 6.646 -0.062 6.721 1.00 0.00 H new ATOM 0 HB2 GLU A 21 4.996 -2.650 6.921 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.373 -2.333 7.957 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.338 -0.472 9.035 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.401 -0.041 7.618 1.00 0.00 H new