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 180:sc= 0.926 USER MOD Set 1.2: A 17 GLN : amide:sc= -1.5 K(o=1.1,f=-7.6!) USER MOD Set 1.3: A 20 LYS NZ :NH3+ -131:sc= 1.68 (180deg=-0.725) USER MOD Single : A 11 SER OG : rot 180:sc= 0.0649 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 9 -10.809 0.276 6.269 1.00 0.00 N ATOM 112 CA ASP A 9 -9.819 0.727 7.299 1.00 0.00 C ATOM 113 C ASP A 9 -8.496 -0.042 6.989 1.00 0.00 C ATOM 114 O ASP A 9 -7.386 0.463 6.989 1.00 0.00 O ATOM 115 CB ASP A 9 -10.494 0.384 8.662 1.00 0.00 C ATOM 116 CG ASP A 9 -11.718 1.222 8.933 1.00 0.00 C ATOM 117 OD1 ASP A 9 -11.845 2.295 8.381 1.00 0.00 O ATOM 118 OD2 ASP A 9 -12.472 0.700 9.726 1.00 0.00 O ATOM 0 HA ASP A 9 -9.562 1.786 7.311 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -10.771 -0.670 8.670 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.773 0.530 9.467 1.00 0.00 H new ATOM 123 N VAL A 10 -8.713 -1.302 6.724 1.00 0.00 N ATOM 124 CA VAL A 10 -7.611 -2.265 6.372 1.00 0.00 C ATOM 125 C VAL A 10 -6.772 -1.594 5.255 1.00 0.00 C ATOM 126 O VAL A 10 -5.563 -1.487 5.337 1.00 0.00 O ATOM 127 CB VAL A 10 -8.257 -3.588 5.881 1.00 0.00 C ATOM 128 CG1 VAL A 10 -7.158 -4.605 5.529 1.00 0.00 C ATOM 129 CG2 VAL A 10 -9.095 -4.207 7.009 1.00 0.00 C ATOM 0 H VAL A 10 -9.641 -1.725 6.736 1.00 0.00 H new ATOM 0 HA VAL A 10 -6.969 -2.498 7.222 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.875 -3.364 5.012 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -7.617 -5.532 5.185 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -6.525 -4.199 4.740 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -6.552 -4.806 6.412 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -9.546 -5.135 6.659 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -8.454 -4.415 7.866 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -9.880 -3.510 7.303 1.00 0.00 H new ATOM 139 N SER A 11 -7.475 -1.159 4.240 1.00 0.00 N ATOM 140 CA SER A 11 -6.842 -0.467 3.058 1.00 0.00 C ATOM 141 C SER A 11 -6.059 0.707 3.651 1.00 0.00 C ATOM 142 O SER A 11 -4.852 0.735 3.613 1.00 0.00 O ATOM 143 CB SER A 11 -7.929 0.084 2.083 1.00 0.00 C ATOM 144 OG SER A 11 -9.042 -0.820 2.152 1.00 0.00 O ATOM 0 H SER A 11 -8.488 -1.254 4.173 1.00 0.00 H new ATOM 0 HA SER A 11 -6.214 -1.154 2.491 1.00 0.00 H new ATOM 0 HB2 SER A 11 -8.231 1.092 2.369 1.00 0.00 H new ATOM 0 HB3 SER A 11 -7.542 0.144 1.066 1.00 0.00 H new ATOM 0 HG SER A 11 -9.753 -0.510 1.553 1.00 0.00 H new ATOM 150 N SER A 12 -6.778 1.644 4.214 1.00 0.00 N ATOM 151 CA SER A 12 -6.148 2.869 4.853 1.00 0.00 C ATOM 152 C SER A 12 -4.769 2.550 5.477 1.00 0.00 C ATOM 153 O SER A 12 -3.763 3.174 5.202 1.00 0.00 O ATOM 154 CB SER A 12 -7.109 3.405 5.927 1.00 0.00 C ATOM 155 OG SER A 12 -6.426 4.536 6.469 1.00 0.00 O ATOM 0 H SER A 12 -7.796 1.623 4.265 1.00 0.00 H new ATOM 0 HA SER A 12 -5.980 3.621 4.082 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.070 3.687 5.497 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.310 2.656 6.693 1.00 0.00 H new ATOM 0 HG SER A 12 -6.976 4.945 7.170 1.00 0.00 H new ATOM 161 N TYR A 13 -4.760 1.555 6.328 1.00 0.00 N ATOM 162 CA TYR A 13 -3.487 1.125 7.004 1.00 0.00 C ATOM 163 C TYR A 13 -2.447 0.701 5.923 1.00 0.00 C ATOM 164 O TYR A 13 -1.289 1.079 5.982 1.00 0.00 O ATOM 165 CB TYR A 13 -3.861 -0.034 7.958 1.00 0.00 C ATOM 166 CG TYR A 13 -2.649 -0.388 8.833 1.00 0.00 C ATOM 167 CD1 TYR A 13 -1.631 -1.185 8.357 1.00 0.00 C ATOM 168 CD2 TYR A 13 -2.562 0.102 10.119 1.00 0.00 C ATOM 169 CE1 TYR A 13 -0.542 -1.485 9.159 1.00 0.00 C ATOM 170 CE2 TYR A 13 -1.473 -0.202 10.915 1.00 0.00 C ATOM 171 CZ TYR A 13 -0.464 -0.992 10.437 1.00 0.00 C ATOM 172 OH TYR A 13 0.622 -1.278 11.234 1.00 0.00 O ATOM 0 H TYR A 13 -5.585 1.015 6.589 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.027 1.929 7.579 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.704 0.255 8.586 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.175 -0.905 7.383 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.682 -1.578 7.352 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.351 0.729 10.508 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.250 -2.111 8.776 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.419 0.187 11.921 1.00 0.00 H new ATOM 0 HH TYR A 13 0.510 -0.846 12.106 1.00 0.00 H new ATOM 182 N LEU A 14 -2.890 -0.080 4.973 1.00 0.00 N ATOM 183 CA LEU A 14 -1.999 -0.554 3.860 1.00 0.00 C ATOM 184 C LEU A 14 -1.579 0.712 3.076 1.00 0.00 C ATOM 185 O LEU A 14 -0.396 0.984 3.036 1.00 0.00 O ATOM 186 CB LEU A 14 -2.829 -1.563 3.014 1.00 0.00 C ATOM 187 CG LEU A 14 -1.926 -2.419 2.095 1.00 0.00 C ATOM 188 CD1 LEU A 14 -2.800 -3.502 1.472 1.00 0.00 C ATOM 189 CD2 LEU A 14 -1.403 -1.566 0.936 1.00 0.00 C ATOM 0 H LEU A 14 -3.850 -0.419 4.916 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.095 -1.067 4.187 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.395 -2.216 3.679 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.554 -1.020 2.408 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.098 -2.826 2.675 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.194 -4.126 0.816 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.233 -4.118 2.260 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.599 -3.037 0.894 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.768 -2.176 0.293 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.244 -1.183 0.358 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.824 -0.731 1.331 1.00 0.00 H new ATOM 201 N GLU A 15 -2.473 1.453 2.477 1.00 0.00 N ATOM 202 CA GLU A 15 -2.066 2.699 1.730 1.00 0.00 C ATOM 203 C GLU A 15 -0.988 3.443 2.577 1.00 0.00 C ATOM 204 O GLU A 15 0.083 3.798 2.115 1.00 0.00 O ATOM 205 CB GLU A 15 -3.331 3.577 1.516 1.00 0.00 C ATOM 206 CG GLU A 15 -4.244 3.002 0.362 1.00 0.00 C ATOM 207 CD GLU A 15 -5.113 1.824 0.781 1.00 0.00 C ATOM 208 OE1 GLU A 15 -4.614 0.715 0.809 1.00 0.00 O ATOM 209 OE2 GLU A 15 -6.259 2.122 1.053 1.00 0.00 O ATOM 0 H GLU A 15 -3.474 1.255 2.468 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.641 2.465 0.754 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.902 3.627 2.443 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.031 4.596 1.271 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.888 3.800 -0.008 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.609 2.693 -0.468 1.00 0.00 H new ATOM 216 N GLY A 16 -1.330 3.648 3.826 1.00 0.00 N ATOM 217 CA GLY A 16 -0.432 4.337 4.829 1.00 0.00 C ATOM 218 C GLY A 16 0.961 3.695 4.854 1.00 0.00 C ATOM 219 O GLY A 16 1.962 4.389 4.858 1.00 0.00 O ATOM 0 H GLY A 16 -2.228 3.357 4.213 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.344 5.394 4.578 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.880 4.281 5.821 1.00 0.00 H new ATOM 223 N GLN A 17 0.990 2.382 4.899 1.00 0.00 N ATOM 224 CA GLN A 17 2.281 1.593 4.916 1.00 0.00 C ATOM 225 C GLN A 17 3.422 2.331 4.202 1.00 0.00 C ATOM 226 O GLN A 17 4.490 2.485 4.753 1.00 0.00 O ATOM 227 CB GLN A 17 2.083 0.218 4.220 1.00 0.00 C ATOM 228 CG GLN A 17 1.382 -0.834 5.122 1.00 0.00 C ATOM 229 CD GLN A 17 2.339 -1.363 6.171 1.00 0.00 C ATOM 230 OE1 GLN A 17 2.104 -1.261 7.355 1.00 0.00 O ATOM 231 NE2 GLN A 17 3.438 -1.932 5.829 1.00 0.00 N ATOM 0 H GLN A 17 0.151 1.802 4.926 1.00 0.00 H new ATOM 0 HA GLN A 17 2.550 1.460 5.964 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.494 0.359 3.314 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.055 -0.168 3.912 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.515 -0.385 5.607 1.00 0.00 H new ATOM 0 HG3 GLN A 17 1.014 -1.657 4.510 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.672 -2.037 4.842 1.00 0.00 H new ATOM 0 HE22 GLN A 17 4.077 -2.279 6.544 1.00 0.00 H new ATOM 240 N ALA A 18 3.116 2.736 3.001 1.00 0.00 N ATOM 241 CA ALA A 18 4.056 3.489 2.090 1.00 0.00 C ATOM 242 C ALA A 18 5.379 4.021 2.739 1.00 0.00 C ATOM 243 O ALA A 18 6.479 3.724 2.309 1.00 0.00 O ATOM 244 CB ALA A 18 3.191 4.625 1.497 1.00 0.00 C ATOM 0 H ALA A 18 2.201 2.570 2.583 1.00 0.00 H new ATOM 0 HA ALA A 18 4.456 2.807 1.339 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.796 5.227 0.819 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.352 4.196 0.950 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.815 5.255 2.303 1.00 0.00 H new ATOM 250 N ALA A 19 5.227 4.795 3.777 1.00 0.00 N ATOM 251 CA ALA A 19 6.420 5.372 4.490 1.00 0.00 C ATOM 252 C ALA A 19 7.122 4.242 5.296 1.00 0.00 C ATOM 253 O ALA A 19 8.292 3.954 5.127 1.00 0.00 O ATOM 254 CB ALA A 19 5.870 6.512 5.381 1.00 0.00 C ATOM 0 H ALA A 19 4.324 5.059 4.171 1.00 0.00 H new ATOM 0 HA ALA A 19 7.176 5.777 3.817 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.691 6.974 5.928 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.384 7.261 4.755 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.147 6.105 6.088 1.00 0.00 H new ATOM 260 N LYS A 20 6.363 3.623 6.156 1.00 0.00 N ATOM 261 CA LYS A 20 6.854 2.496 7.023 1.00 0.00 C ATOM 262 C LYS A 20 7.602 1.494 6.088 1.00 0.00 C ATOM 263 O LYS A 20 8.726 1.084 6.304 1.00 0.00 O ATOM 264 CB LYS A 20 5.558 1.968 7.677 1.00 0.00 C ATOM 265 CG LYS A 20 5.775 0.729 8.561 1.00 0.00 C ATOM 266 CD LYS A 20 4.362 0.114 8.794 1.00 0.00 C ATOM 267 CE LYS A 20 3.473 0.894 9.776 1.00 0.00 C ATOM 268 NZ LYS A 20 2.092 0.349 9.595 1.00 0.00 N ATOM 0 H LYS A 20 5.381 3.857 6.304 1.00 0.00 H new ATOM 0 HA LYS A 20 7.570 2.741 7.807 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.116 2.761 8.280 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.839 1.724 6.895 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.436 0.013 8.073 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.243 1.002 9.507 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.848 0.047 7.835 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.481 -0.904 9.164 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.814 0.762 10.803 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.502 1.963 9.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.421 1.135 9.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.066 -0.256 8.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.828 -0.212 10.430 1.00 0.00 H new ATOM 282 N GLU A 21 6.908 1.149 5.045 1.00 0.00 N ATOM 283 CA GLU A 21 7.409 0.206 3.995 1.00 0.00 C ATOM 284 C GLU A 21 8.755 0.644 3.413 1.00 0.00 C ATOM 285 O GLU A 21 9.598 -0.182 3.129 1.00 0.00 O ATOM 286 CB GLU A 21 6.343 0.126 2.887 1.00 0.00 C ATOM 287 CG GLU A 21 5.230 -0.846 3.353 1.00 0.00 C ATOM 288 CD GLU A 21 5.669 -2.277 3.309 1.00 0.00 C ATOM 289 OE1 GLU A 21 5.634 -2.821 2.227 1.00 0.00 O ATOM 290 OE2 GLU A 21 6.051 -2.800 4.334 1.00 0.00 O ATOM 0 H GLU A 21 5.966 1.497 4.864 1.00 0.00 H new ATOM 0 HA GLU A 21 7.576 -0.772 4.446 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.926 1.114 2.689 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.788 -0.225 1.956 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.931 -0.591 4.370 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.351 -0.718 2.721 1.00 0.00 H new