USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 114 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 12 CYS SG : rot 98:sc= 0.792 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -14.3! C(o=-14!,f=-32!) USER MOD Single : A 18 SER OG : rot 180:sc= -2.08! USER MOD Single : A 21 GLN : amide:sc= -2.36 K(o=-2.4,f=-5.4!) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 7 -0.814 -6.633 -0.302 1.00 0.00 N ATOM 110 CA ILE A 7 -1.261 -5.275 -0.689 1.00 0.00 C ATOM 111 C ILE A 7 -0.240 -4.267 -0.161 1.00 0.00 C ATOM 112 O ILE A 7 -0.383 -3.702 0.904 1.00 0.00 O ATOM 113 CB ILE A 7 -2.643 -5.086 -0.049 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.317 -3.861 -0.671 1.00 0.00 C ATOM 115 CG2 ILE A 7 -2.512 -4.882 1.460 1.00 0.00 C ATOM 116 CD1 ILE A 7 -4.768 -3.780 -0.197 1.00 0.00 C ATOM 0 HA ILE A 7 -1.334 -5.133 -1.767 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.243 -5.978 -0.229 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.780 -2.955 -0.389 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.282 -3.927 -1.758 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.502 -4.750 1.897 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.033 -5.754 1.905 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.908 -3.996 1.656 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.247 -2.907 -0.640 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.301 -4.681 -0.501 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.792 -3.694 0.889 1.00 0.00 H new ATOM 128 N ARG A 8 0.813 -4.052 -0.898 1.00 0.00 N ATOM 129 CA ARG A 8 1.852 -3.092 -0.420 1.00 0.00 C ATOM 130 C ARG A 8 1.379 -1.660 -0.643 1.00 0.00 C ATOM 131 O ARG A 8 2.045 -0.859 -1.268 1.00 0.00 O ATOM 132 CB ARG A 8 3.158 -3.358 -1.200 1.00 0.00 C ATOM 133 CG ARG A 8 2.897 -3.976 -2.581 1.00 0.00 C ATOM 134 CD ARG A 8 1.865 -3.152 -3.356 1.00 0.00 C ATOM 135 NE ARG A 8 1.410 -4.058 -4.448 1.00 0.00 N ATOM 136 CZ ARG A 8 1.003 -3.564 -5.587 1.00 0.00 C ATOM 137 NH1 ARG A 8 -0.248 -3.225 -5.742 1.00 0.00 N ATOM 138 NH2 ARG A 8 1.847 -3.412 -6.571 1.00 0.00 N ATOM 0 H ARG A 8 1.000 -4.492 -1.799 1.00 0.00 H new ATOM 0 HA ARG A 8 2.028 -3.228 0.647 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.703 -2.422 -1.321 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.795 -4.026 -0.620 1.00 0.00 H new ATOM 0 HG2 ARG A 8 3.828 -4.025 -3.145 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.540 -4.999 -2.465 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.035 -2.853 -2.717 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.305 -2.238 -3.755 1.00 0.00 H new ATOM 0 HE ARG A 8 1.416 -5.068 -4.306 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.908 -3.346 -4.974 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.565 -2.839 -6.631 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.824 -3.679 -6.451 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.529 -3.026 -7.460 1.00 0.00 H new ATOM 152 N CYS A 9 0.231 -1.336 -0.114 1.00 0.00 N ATOM 153 CA CYS A 9 -0.307 0.045 -0.262 1.00 0.00 C ATOM 154 C CYS A 9 -0.025 0.593 -1.663 1.00 0.00 C ATOM 155 O CYS A 9 1.010 1.173 -1.921 1.00 0.00 O ATOM 156 CB CYS A 9 0.432 0.861 0.796 1.00 0.00 C ATOM 157 SG CYS A 9 -0.171 2.567 0.781 1.00 0.00 S ATOM 0 H CYS A 9 -0.361 -1.974 0.418 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.389 0.081 -0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.280 0.420 1.781 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.504 0.842 0.600 1.00 0.00 H new ATOM 162 N TRP A 10 -0.945 0.411 -2.568 1.00 0.00 N ATOM 163 CA TRP A 10 -0.742 0.920 -3.957 1.00 0.00 C ATOM 164 C TRP A 10 -0.203 2.360 -3.935 1.00 0.00 C ATOM 165 O TRP A 10 0.400 2.821 -4.883 1.00 0.00 O ATOM 166 CB TRP A 10 -2.143 0.896 -4.596 1.00 0.00 C ATOM 167 CG TRP A 10 -2.829 2.196 -4.307 1.00 0.00 C ATOM 168 CD1 TRP A 10 -3.072 2.668 -3.069 1.00 0.00 C ATOM 169 CD2 TRP A 10 -3.317 3.210 -5.235 1.00 0.00 C ATOM 170 NE1 TRP A 10 -3.675 3.902 -3.168 1.00 0.00 N ATOM 171 CE2 TRP A 10 -3.857 4.279 -4.480 1.00 0.00 C ATOM 172 CE3 TRP A 10 -3.353 3.309 -6.639 1.00 0.00 C ATOM 173 CZ2 TRP A 10 -4.406 5.403 -5.088 1.00 0.00 C ATOM 174 CZ3 TRP A 10 -3.908 4.444 -7.255 1.00 0.00 C ATOM 175 CH2 TRP A 10 -4.434 5.487 -6.478 1.00 0.00 C ATOM 0 H TRP A 10 -1.831 -0.069 -2.408 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.020 0.317 -4.507 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -2.064 0.742 -5.672 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.725 0.065 -4.197 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.832 2.160 -2.147 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.953 4.468 -2.367 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -2.953 2.510 -7.245 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.808 6.205 -4.487 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.930 4.514 -8.333 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.861 6.355 -6.958 1.00 0.00 H new ATOM 186 N ALA A 11 -0.467 3.089 -2.882 1.00 0.00 N ATOM 187 CA ALA A 11 -0.021 4.506 -2.840 1.00 0.00 C ATOM 188 C ALA A 11 1.387 4.635 -2.251 1.00 0.00 C ATOM 189 O ALA A 11 2.054 5.634 -2.436 1.00 0.00 O ATOM 190 CB ALA A 11 -1.048 5.215 -1.959 1.00 0.00 C ATOM 0 H ALA A 11 -0.969 2.764 -2.056 1.00 0.00 H new ATOM 0 HA ALA A 11 0.036 4.940 -3.838 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.790 6.271 -1.877 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.038 5.117 -2.404 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.050 4.764 -0.967 1.00 0.00 H new ATOM 196 N CYS A 12 1.850 3.641 -1.545 1.00 0.00 N ATOM 197 CA CYS A 12 3.215 3.730 -0.950 1.00 0.00 C ATOM 198 C CYS A 12 4.085 2.562 -1.423 1.00 0.00 C ATOM 199 O CYS A 12 5.104 2.751 -2.058 1.00 0.00 O ATOM 200 CB CYS A 12 2.998 3.664 0.561 1.00 0.00 C ATOM 201 SG CYS A 12 2.288 5.227 1.133 1.00 0.00 S ATOM 0 H CYS A 12 1.346 2.775 -1.354 1.00 0.00 H new ATOM 0 HA CYS A 12 3.731 4.643 -1.247 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.332 2.837 0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.944 3.474 1.068 1.00 0.00 H new ATOM 0 HG CYS A 12 0.999 5.103 1.246 1.00 0.00 H new ATOM 206 N GLY A 13 3.695 1.355 -1.118 1.00 0.00 N ATOM 207 CA GLY A 13 4.504 0.181 -1.552 1.00 0.00 C ATOM 208 C GLY A 13 4.912 -0.645 -0.329 1.00 0.00 C ATOM 209 O GLY A 13 5.798 -1.473 -0.398 1.00 0.00 O ATOM 0 H GLY A 13 2.853 1.131 -0.588 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.928 -0.435 -2.243 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.391 0.517 -2.088 1.00 0.00 H new ATOM 213 N LYS A 14 4.271 -0.429 0.791 1.00 0.00 N ATOM 214 CA LYS A 14 4.624 -1.207 2.014 1.00 0.00 C ATOM 215 C LYS A 14 3.541 -2.249 2.305 1.00 0.00 C ATOM 216 O LYS A 14 2.362 -1.979 2.186 1.00 0.00 O ATOM 217 CB LYS A 14 4.694 -0.174 3.140 1.00 0.00 C ATOM 218 CG LYS A 14 6.099 -0.173 3.746 1.00 0.00 C ATOM 219 CD LYS A 14 6.145 0.798 4.928 1.00 0.00 C ATOM 220 CE LYS A 14 6.088 2.238 4.408 1.00 0.00 C ATOM 221 NZ LYS A 14 6.084 3.086 5.633 1.00 0.00 N ATOM 0 H LYS A 14 3.520 0.251 0.910 1.00 0.00 H new ATOM 0 HA LYS A 14 5.564 -1.747 1.903 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.452 0.816 2.755 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.956 -0.406 3.907 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.365 -1.177 4.076 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.831 0.119 2.993 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.308 0.609 5.600 1.00 0.00 H new ATOM 0 HD3 LYS A 14 7.057 0.644 5.504 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.945 2.464 3.774 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.194 2.406 3.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.046 4.089 5.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.253 2.853 6.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.950 2.909 6.181 1.00 0.00 H new ATOM 235 N GLU A 15 3.931 -3.436 2.689 1.00 0.00 N ATOM 236 CA GLU A 15 2.927 -4.501 2.982 1.00 0.00 C ATOM 237 C GLU A 15 2.294 -4.268 4.357 1.00 0.00 C ATOM 238 O GLU A 15 2.935 -4.426 5.379 1.00 0.00 O ATOM 239 CB GLU A 15 3.734 -5.798 2.992 1.00 0.00 C ATOM 240 CG GLU A 15 2.865 -6.936 3.532 1.00 0.00 C ATOM 241 CD GLU A 15 3.403 -7.385 4.893 1.00 0.00 C ATOM 242 OE1 GLU A 15 4.611 -7.476 5.028 1.00 0.00 O ATOM 243 OE2 GLU A 15 2.597 -7.630 5.775 1.00 0.00 O ATOM 0 H GLU A 15 4.904 -3.715 2.813 1.00 0.00 H new ATOM 0 HA GLU A 15 2.117 -4.518 2.253 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.076 -6.034 1.984 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.624 -5.680 3.611 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.831 -6.604 3.629 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.867 -7.773 2.834 1.00 0.00 H new ATOM 250 N GLY A 16 1.043 -3.897 4.396 1.00 0.00 N ATOM 251 CA GLY A 16 0.382 -3.660 5.709 1.00 0.00 C ATOM 252 C GLY A 16 -1.002 -3.039 5.496 1.00 0.00 C ATOM 253 O GLY A 16 -2.014 -3.692 5.654 1.00 0.00 O ATOM 0 H GLY A 16 0.452 -3.748 3.578 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.288 -4.600 6.253 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.996 -2.999 6.320 1.00 0.00 H new ATOM 257 N HIS A 17 -1.056 -1.782 5.148 1.00 0.00 N ATOM 258 CA HIS A 17 -2.381 -1.122 4.938 1.00 0.00 C ATOM 259 C HIS A 17 -2.783 -1.165 3.464 1.00 0.00 C ATOM 260 O HIS A 17 -2.099 -1.730 2.635 1.00 0.00 O ATOM 261 CB HIS A 17 -2.186 0.325 5.403 1.00 0.00 C ATOM 262 CG HIS A 17 -1.194 1.022 4.512 1.00 0.00 C ATOM 263 ND1 HIS A 17 0.178 0.880 4.677 1.00 0.00 N ATOM 264 CD2 HIS A 17 -1.355 1.884 3.451 1.00 0.00 C ATOM 265 CE1 HIS A 17 0.779 1.635 3.741 1.00 0.00 C ATOM 266 NE2 HIS A 17 -0.107 2.268 2.969 1.00 0.00 N ATOM 0 H HIS A 17 -0.244 -1.183 5.000 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.176 -1.625 5.489 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -3.139 0.854 5.384 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.834 0.340 6.435 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.304 2.212 3.054 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.850 1.719 3.627 1.00 0.00 H new ATOM 0 HE2 HIS A 17 0.089 2.899 2.192 1.00 0.00 H new ATOM 274 N SER A 18 -3.899 -0.573 3.138 1.00 0.00 N ATOM 275 CA SER A 18 -4.364 -0.578 1.722 1.00 0.00 C ATOM 276 C SER A 18 -4.697 0.846 1.268 1.00 0.00 C ATOM 277 O SER A 18 -4.773 1.762 2.064 1.00 0.00 O ATOM 278 CB SER A 18 -5.625 -1.442 1.729 1.00 0.00 C ATOM 279 OG SER A 18 -5.395 -2.604 2.514 1.00 0.00 O ATOM 0 H SER A 18 -4.510 -0.085 3.793 1.00 0.00 H new ATOM 0 HA SER A 18 -3.606 -0.960 1.039 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.465 -0.877 2.133 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.892 -1.724 0.711 1.00 0.00 H new ATOM 0 HG SER A 18 -6.203 -3.159 2.521 1.00 0.00 H new ATOM 285 N ALA A 19 -4.901 1.037 -0.006 1.00 0.00 N ATOM 286 CA ALA A 19 -5.236 2.395 -0.517 1.00 0.00 C ATOM 287 C ALA A 19 -6.432 2.967 0.244 1.00 0.00 C ATOM 288 O ALA A 19 -6.395 4.076 0.739 1.00 0.00 O ATOM 289 CB ALA A 19 -5.599 2.182 -1.983 1.00 0.00 C ATOM 0 H ALA A 19 -4.850 0.308 -0.717 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.412 3.097 -0.392 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.860 3.138 -2.436 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.747 1.751 -2.510 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.449 1.504 -2.052 1.00 0.00 H new ATOM 295 N ARG A 20 -7.495 2.215 0.335 1.00 0.00 N ATOM 296 CA ARG A 20 -8.703 2.709 1.058 1.00 0.00 C ATOM 297 C ARG A 20 -8.293 3.439 2.340 1.00 0.00 C ATOM 298 O ARG A 20 -8.991 4.310 2.819 1.00 0.00 O ATOM 299 CB ARG A 20 -9.506 1.450 1.393 1.00 0.00 C ATOM 300 CG ARG A 20 -8.575 0.396 1.994 1.00 0.00 C ATOM 301 CD ARG A 20 -9.375 -0.522 2.920 1.00 0.00 C ATOM 302 NE ARG A 20 -10.535 -0.977 2.104 1.00 0.00 N ATOM 303 CZ ARG A 20 -10.427 -2.040 1.353 1.00 0.00 C ATOM 304 NH1 ARG A 20 -9.853 -1.957 0.184 1.00 0.00 N ATOM 305 NH2 ARG A 20 -10.893 -3.185 1.771 1.00 0.00 N ATOM 0 H ARG A 20 -7.580 1.279 -0.060 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.280 3.416 0.461 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.303 1.691 2.097 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.982 1.060 0.494 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.108 -0.187 1.200 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.771 0.879 2.549 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.773 -1.366 3.255 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -9.705 0.009 3.813 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.413 -0.459 2.132 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.489 -1.062 -0.143 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -9.768 -2.787 -0.403 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.342 -3.250 2.685 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.808 -4.015 1.184 1.00 0.00 H new ATOM 319 N GLN A 21 -7.166 3.092 2.901 1.00 0.00 N ATOM 320 CA GLN A 21 -6.720 3.769 4.151 1.00 0.00 C ATOM 321 C GLN A 21 -5.313 4.353 3.975 1.00 0.00 C ATOM 322 O GLN A 21 -4.739 4.893 4.900 1.00 0.00 O ATOM 323 CB GLN A 21 -6.716 2.673 5.217 1.00 0.00 C ATOM 324 CG GLN A 21 -8.157 2.319 5.587 1.00 0.00 C ATOM 325 CD GLN A 21 -8.300 0.800 5.701 1.00 0.00 C ATOM 326 OE1 GLN A 21 -7.386 0.066 5.383 1.00 0.00 O ATOM 327 NE2 GLN A 21 -9.419 0.294 6.146 1.00 0.00 N ATOM 0 H GLN A 21 -6.537 2.371 2.548 1.00 0.00 H new ATOM 0 HA GLN A 21 -7.372 4.600 4.421 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -6.197 1.790 4.844 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -6.175 3.012 6.100 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -8.427 2.792 6.531 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.842 2.703 4.831 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -10.187 0.910 6.413 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -9.525 -0.717 6.226 1.00 0.00 H new ATOM 336 N CYS A 22 -4.750 4.248 2.801 1.00 0.00 N ATOM 337 CA CYS A 22 -3.380 4.799 2.585 1.00 0.00 C ATOM 338 C CYS A 22 -3.417 6.329 2.538 1.00 0.00 C ATOM 339 O CYS A 22 -3.353 6.929 1.483 1.00 0.00 O ATOM 340 CB CYS A 22 -2.936 4.234 1.236 1.00 0.00 C ATOM 341 SG CYS A 22 -1.129 4.130 1.192 1.00 0.00 S ATOM 0 H CYS A 22 -5.176 3.807 1.986 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.697 4.526 3.390 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.372 3.247 1.082 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.294 4.871 0.427 1.00 0.00 H new