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 Single : A 11 SER OG : rot 180:sc= -0.197 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 1.01 K(o=1,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -123:sc= 0.315 (180deg=-3.66!) USER MOD ----------------------------------------------------------------- ATOM 111 N ASP A 9 -10.895 2.676 5.758 1.00 0.00 N ATOM 112 CA ASP A 9 -10.409 1.968 6.969 1.00 0.00 C ATOM 113 C ASP A 9 -9.482 0.803 6.528 1.00 0.00 C ATOM 114 O ASP A 9 -8.284 0.833 6.731 1.00 0.00 O ATOM 115 CB ASP A 9 -11.699 1.507 7.712 1.00 0.00 C ATOM 116 CG ASP A 9 -12.681 2.634 7.995 1.00 0.00 C ATOM 117 OD1 ASP A 9 -13.159 3.188 7.022 1.00 0.00 O ATOM 118 OD2 ASP A 9 -12.893 2.866 9.162 1.00 0.00 O ATOM 0 HA ASP A 9 -9.808 2.581 7.640 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -12.198 0.744 7.114 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.416 1.039 8.655 1.00 0.00 H new ATOM 123 N VAL A 10 -10.075 -0.190 5.918 1.00 0.00 N ATOM 124 CA VAL A 10 -9.317 -1.397 5.424 1.00 0.00 C ATOM 125 C VAL A 10 -8.005 -1.037 4.684 1.00 0.00 C ATOM 126 O VAL A 10 -6.914 -1.363 5.115 1.00 0.00 O ATOM 127 CB VAL A 10 -10.298 -2.200 4.505 1.00 0.00 C ATOM 128 CG1 VAL A 10 -9.571 -3.367 3.806 1.00 0.00 C ATOM 129 CG2 VAL A 10 -11.384 -2.837 5.388 1.00 0.00 C ATOM 0 H VAL A 10 -11.078 -0.223 5.733 1.00 0.00 H new ATOM 0 HA VAL A 10 -8.992 -1.996 6.274 1.00 0.00 H new ATOM 0 HB VAL A 10 -10.707 -1.512 3.765 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -10.275 -3.908 3.174 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -8.760 -2.975 3.192 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.163 -4.044 4.557 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.077 -3.401 4.763 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -10.919 -3.508 6.110 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -11.928 -2.055 5.917 1.00 0.00 H new ATOM 139 N SER A 11 -8.137 -0.352 3.578 1.00 0.00 N ATOM 140 CA SER A 11 -6.916 0.047 2.777 1.00 0.00 C ATOM 141 C SER A 11 -5.883 0.798 3.637 1.00 0.00 C ATOM 142 O SER A 11 -4.747 0.382 3.765 1.00 0.00 O ATOM 143 CB SER A 11 -7.370 0.933 1.590 1.00 0.00 C ATOM 144 OG SER A 11 -8.075 2.014 2.193 1.00 0.00 O ATOM 0 H SER A 11 -9.029 -0.048 3.187 1.00 0.00 H new ATOM 0 HA SER A 11 -6.429 -0.857 2.412 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.517 1.290 1.013 1.00 0.00 H new ATOM 0 HB3 SER A 11 -8.009 0.378 0.903 1.00 0.00 H new ATOM 0 HG SER A 11 -8.395 2.625 1.497 1.00 0.00 H new ATOM 150 N SER A 12 -6.306 1.887 4.210 1.00 0.00 N ATOM 151 CA SER A 12 -5.413 2.726 5.087 1.00 0.00 C ATOM 152 C SER A 12 -4.722 1.869 6.167 1.00 0.00 C ATOM 153 O SER A 12 -3.517 1.904 6.331 1.00 0.00 O ATOM 154 CB SER A 12 -6.269 3.813 5.746 1.00 0.00 C ATOM 155 OG SER A 12 -5.359 4.580 6.536 1.00 0.00 O ATOM 0 H SER A 12 -7.255 2.248 4.111 1.00 0.00 H new ATOM 0 HA SER A 12 -4.630 3.175 4.476 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.761 4.434 4.998 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.054 3.376 6.363 1.00 0.00 H new ATOM 0 HG SER A 12 -5.845 5.301 6.988 1.00 0.00 H new ATOM 161 N TYR A 13 -5.523 1.122 6.875 1.00 0.00 N ATOM 162 CA TYR A 13 -5.046 0.216 7.968 1.00 0.00 C ATOM 163 C TYR A 13 -3.920 -0.698 7.432 1.00 0.00 C ATOM 164 O TYR A 13 -2.855 -0.807 8.008 1.00 0.00 O ATOM 165 CB TYR A 13 -6.307 -0.554 8.435 1.00 0.00 C ATOM 166 CG TYR A 13 -6.029 -1.392 9.687 1.00 0.00 C ATOM 167 CD1 TYR A 13 -5.225 -2.512 9.642 1.00 0.00 C ATOM 168 CD2 TYR A 13 -6.599 -1.018 10.887 1.00 0.00 C ATOM 169 CE1 TYR A 13 -4.994 -3.250 10.792 1.00 0.00 C ATOM 170 CE2 TYR A 13 -6.363 -1.759 12.030 1.00 0.00 C ATOM 171 CZ TYR A 13 -5.567 -2.870 11.984 1.00 0.00 C ATOM 172 OH TYR A 13 -5.352 -3.591 13.132 1.00 0.00 O ATOM 0 H TYR A 13 -6.533 1.100 6.736 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.605 0.743 8.814 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.110 0.154 8.642 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.654 -1.204 7.632 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.774 -2.814 8.708 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.231 -0.144 10.933 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.363 -4.125 10.753 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.810 -1.458 12.966 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.835 -3.174 13.876 1.00 0.00 H new ATOM 182 N LEU A 14 -4.191 -1.354 6.336 1.00 0.00 N ATOM 183 CA LEU A 14 -3.166 -2.264 5.720 1.00 0.00 C ATOM 184 C LEU A 14 -1.873 -1.468 5.398 1.00 0.00 C ATOM 185 O LEU A 14 -0.789 -1.821 5.836 1.00 0.00 O ATOM 186 CB LEU A 14 -3.818 -2.879 4.453 1.00 0.00 C ATOM 187 CG LEU A 14 -4.984 -3.808 4.847 1.00 0.00 C ATOM 188 CD1 LEU A 14 -5.718 -4.213 3.574 1.00 0.00 C ATOM 189 CD2 LEU A 14 -4.427 -5.097 5.461 1.00 0.00 C ATOM 0 H LEU A 14 -5.078 -1.303 5.835 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.868 -3.063 6.399 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.182 -2.085 3.801 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.073 -3.439 3.888 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.636 -3.293 5.552 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.549 -4.872 3.827 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.100 -3.322 3.075 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.031 -4.735 2.908 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.252 -5.753 5.739 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.791 -5.602 4.733 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.841 -4.854 6.348 1.00 0.00 H new ATOM 201 N GLU A 15 -2.022 -0.409 4.643 1.00 0.00 N ATOM 202 CA GLU A 15 -0.830 0.435 4.276 1.00 0.00 C ATOM 203 C GLU A 15 0.003 0.765 5.540 1.00 0.00 C ATOM 204 O GLU A 15 1.188 0.516 5.597 1.00 0.00 O ATOM 205 CB GLU A 15 -1.343 1.716 3.586 1.00 0.00 C ATOM 206 CG GLU A 15 -0.070 2.512 3.101 1.00 0.00 C ATOM 207 CD GLU A 15 0.809 1.658 2.185 1.00 0.00 C ATOM 208 OE1 GLU A 15 0.355 1.402 1.091 1.00 0.00 O ATOM 209 OE2 GLU A 15 1.880 1.312 2.645 1.00 0.00 O ATOM 0 H GLU A 15 -2.912 -0.088 4.263 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.175 -0.104 3.592 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.989 1.469 2.744 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.935 2.317 4.276 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.382 3.412 2.572 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.510 2.835 3.966 1.00 0.00 H new ATOM 216 N GLY A 16 -0.648 1.323 6.537 1.00 0.00 N ATOM 217 CA GLY A 16 0.009 1.701 7.862 1.00 0.00 C ATOM 218 C GLY A 16 1.174 0.792 8.299 1.00 0.00 C ATOM 219 O GLY A 16 2.113 1.200 8.955 1.00 0.00 O ATOM 0 H GLY A 16 -1.643 1.545 6.497 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.376 2.725 7.788 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.752 1.690 8.643 1.00 0.00 H new ATOM 223 N GLN A 17 1.052 -0.441 7.908 1.00 0.00 N ATOM 224 CA GLN A 17 2.059 -1.503 8.212 1.00 0.00 C ATOM 225 C GLN A 17 2.992 -1.621 6.977 1.00 0.00 C ATOM 226 O GLN A 17 4.196 -1.491 7.097 1.00 0.00 O ATOM 227 CB GLN A 17 1.254 -2.793 8.486 1.00 0.00 C ATOM 228 CG GLN A 17 0.234 -2.524 9.651 1.00 0.00 C ATOM 229 CD GLN A 17 -0.874 -3.557 9.660 1.00 0.00 C ATOM 230 OE1 GLN A 17 -0.729 -4.690 10.040 1.00 0.00 O ATOM 231 NE2 GLN A 17 -2.039 -3.226 9.241 1.00 0.00 N ATOM 0 H GLN A 17 0.257 -0.776 7.363 1.00 0.00 H new ATOM 0 HA GLN A 17 2.685 -1.292 9.079 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.724 -3.104 7.586 1.00 0.00 H new ATOM 0 HB3 GLN A 17 1.927 -3.606 8.756 1.00 0.00 H new ATOM 0 HG2 GLN A 17 0.757 -2.540 10.607 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -0.195 -1.528 9.539 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -2.211 -2.277 8.909 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -2.794 -3.912 9.240 1.00 0.00 H new ATOM 240 N ALA A 18 2.410 -1.855 5.827 1.00 0.00 N ATOM 241 CA ALA A 18 3.205 -1.986 4.552 1.00 0.00 C ATOM 242 C ALA A 18 4.224 -0.812 4.451 1.00 0.00 C ATOM 243 O ALA A 18 5.421 -1.011 4.332 1.00 0.00 O ATOM 244 CB ALA A 18 2.180 -1.983 3.399 1.00 0.00 C ATOM 0 H ALA A 18 1.403 -1.963 5.709 1.00 0.00 H new ATOM 0 HA ALA A 18 3.791 -2.904 4.516 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.703 -2.076 2.447 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.494 -2.822 3.520 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.618 -1.049 3.414 1.00 0.00 H new ATOM 250 N ALA A 19 3.699 0.381 4.491 1.00 0.00 N ATOM 251 CA ALA A 19 4.504 1.638 4.426 1.00 0.00 C ATOM 252 C ALA A 19 5.814 1.467 5.228 1.00 0.00 C ATOM 253 O ALA A 19 6.901 1.743 4.765 1.00 0.00 O ATOM 254 CB ALA A 19 3.601 2.757 4.990 1.00 0.00 C ATOM 0 H ALA A 19 2.695 0.544 4.570 1.00 0.00 H new ATOM 0 HA ALA A 19 4.806 1.887 3.409 1.00 0.00 H new ATOM 0 HB1 ALA A 19 4.139 3.705 4.967 1.00 0.00 H new ATOM 0 HB2 ALA A 19 2.699 2.837 4.383 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.327 2.520 6.018 1.00 0.00 H new ATOM 260 N LYS A 20 5.655 0.984 6.429 1.00 0.00 N ATOM 261 CA LYS A 20 6.815 0.750 7.347 1.00 0.00 C ATOM 262 C LYS A 20 7.702 -0.396 6.812 1.00 0.00 C ATOM 263 O LYS A 20 8.894 -0.233 6.613 1.00 0.00 O ATOM 264 CB LYS A 20 6.203 0.453 8.760 1.00 0.00 C ATOM 265 CG LYS A 20 7.325 0.117 9.787 1.00 0.00 C ATOM 266 CD LYS A 20 7.598 -1.431 9.837 1.00 0.00 C ATOM 267 CE LYS A 20 6.608 -2.124 10.764 1.00 0.00 C ATOM 268 NZ LYS A 20 7.018 -3.552 10.856 1.00 0.00 N ATOM 0 H LYS A 20 4.749 0.735 6.825 1.00 0.00 H new ATOM 0 HA LYS A 20 7.474 1.615 7.412 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.635 1.317 9.105 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.505 -0.381 8.691 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.240 0.643 9.516 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.035 0.471 10.776 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.520 -1.851 8.834 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.616 -1.615 10.181 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.612 -1.658 11.749 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.593 -2.039 10.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.227 -4.160 10.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.833 -3.720 10.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.281 -3.775 11.837 1.00 0.00 H new ATOM 282 N GLU A 21 7.120 -1.537 6.580 1.00 0.00 N ATOM 283 CA GLU A 21 7.930 -2.690 6.058 1.00 0.00 C ATOM 284 C GLU A 21 8.792 -2.264 4.857 1.00 0.00 C ATOM 285 O GLU A 21 9.954 -2.613 4.737 1.00 0.00 O ATOM 286 CB GLU A 21 6.980 -3.839 5.641 1.00 0.00 C ATOM 287 CG GLU A 21 6.022 -4.251 6.817 1.00 0.00 C ATOM 288 CD GLU A 21 6.645 -4.591 8.153 1.00 0.00 C ATOM 289 OE1 GLU A 21 7.850 -4.563 8.336 1.00 0.00 O ATOM 290 OE2 GLU A 21 5.849 -4.875 9.014 1.00 0.00 O ATOM 0 H GLU A 21 6.129 -1.729 6.725 1.00 0.00 H new ATOM 0 HA GLU A 21 8.597 -3.030 6.850 1.00 0.00 H new ATOM 0 HB2 GLU A 21 6.388 -3.528 4.780 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.567 -4.703 5.329 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.317 -3.435 6.975 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.442 -5.114 6.489 1.00 0.00 H new