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 Set 1.1: A 12 CYS SG : rot 56:sc= -21.1! USER MOD Set 1.2: A 17 HIS : no HD1:sc= -11.4! C(o=-32!,f=-54!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 7 -0.845 -6.843 0.641 1.00 0.00 N ATOM 110 CA ILE A 7 -1.147 -5.709 -0.270 1.00 0.00 C ATOM 111 C ILE A 7 -0.128 -4.594 -0.014 1.00 0.00 C ATOM 112 O ILE A 7 -0.150 -3.936 1.007 1.00 0.00 O ATOM 113 CB ILE A 7 -2.569 -5.277 0.096 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.104 -4.322 -0.974 1.00 0.00 C ATOM 115 CG2 ILE A 7 -2.572 -4.577 1.456 1.00 0.00 C ATOM 116 CD1 ILE A 7 -4.431 -3.725 -0.505 1.00 0.00 C ATOM 0 HA ILE A 7 -1.084 -5.965 -1.328 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.207 -6.159 0.150 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.382 -3.528 -1.162 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.244 -4.854 -1.915 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.588 -4.274 1.707 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.199 -5.261 2.218 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.931 -3.697 1.413 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.813 -3.045 -1.266 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.152 -4.526 -0.339 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.276 -3.178 0.425 1.00 0.00 H new ATOM 128 N ARG A 8 0.793 -4.404 -0.918 1.00 0.00 N ATOM 129 CA ARG A 8 1.838 -3.357 -0.703 1.00 0.00 C ATOM 130 C ARG A 8 1.293 -1.957 -0.989 1.00 0.00 C ATOM 131 O ARG A 8 1.901 -1.187 -1.701 1.00 0.00 O ATOM 132 CB ARG A 8 2.956 -3.702 -1.687 1.00 0.00 C ATOM 133 CG ARG A 8 2.432 -3.588 -3.121 1.00 0.00 C ATOM 134 CD ARG A 8 3.547 -3.955 -4.101 1.00 0.00 C ATOM 135 NE ARG A 8 2.918 -4.906 -5.060 1.00 0.00 N ATOM 136 CZ ARG A 8 3.656 -5.556 -5.917 1.00 0.00 C ATOM 137 NH1 ARG A 8 4.796 -6.067 -5.540 1.00 0.00 N ATOM 138 NH2 ARG A 8 3.256 -5.693 -7.152 1.00 0.00 N ATOM 0 H ARG A 8 0.869 -4.924 -1.792 1.00 0.00 H new ATOM 0 HA ARG A 8 2.182 -3.346 0.331 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.801 -3.029 -1.543 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.319 -4.713 -1.501 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.577 -4.250 -3.261 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.084 -2.573 -3.313 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.929 -3.072 -4.614 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.391 -4.414 -3.586 1.00 0.00 H new ATOM 0 HE ARG A 8 1.908 -5.049 -5.046 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.110 -5.958 -4.576 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.373 -6.575 -6.210 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.366 -5.292 -7.447 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.833 -6.201 -7.822 1.00 0.00 H new ATOM 152 N CYS A 9 0.165 -1.627 -0.410 1.00 0.00 N ATOM 153 CA CYS A 9 -0.441 -0.266 -0.601 1.00 0.00 C ATOM 154 C CYS A 9 -0.099 0.328 -1.973 1.00 0.00 C ATOM 155 O CYS A 9 0.978 0.849 -2.187 1.00 0.00 O ATOM 156 CB CYS A 9 0.171 0.585 0.509 1.00 0.00 C ATOM 157 SG CYS A 9 -0.612 2.217 0.522 1.00 0.00 S ATOM 0 H CYS A 9 -0.371 -2.249 0.195 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.529 -0.307 -0.558 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.034 0.097 1.474 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.245 0.687 0.353 1.00 0.00 H new ATOM 162 N TRP A 10 -1.013 0.260 -2.898 1.00 0.00 N ATOM 163 CA TRP A 10 -0.750 0.822 -4.255 1.00 0.00 C ATOM 164 C TRP A 10 -0.211 2.262 -4.164 1.00 0.00 C ATOM 165 O TRP A 10 0.382 2.764 -5.097 1.00 0.00 O ATOM 166 CB TRP A 10 -2.119 0.801 -4.959 1.00 0.00 C ATOM 167 CG TRP A 10 -2.819 2.106 -4.731 1.00 0.00 C ATOM 168 CD1 TRP A 10 -3.027 2.659 -3.517 1.00 0.00 C ATOM 169 CD2 TRP A 10 -3.374 3.039 -5.703 1.00 0.00 C ATOM 170 NE1 TRP A 10 -3.664 3.869 -3.677 1.00 0.00 N ATOM 171 CE2 TRP A 10 -3.908 4.147 -5.002 1.00 0.00 C ATOM 172 CE3 TRP A 10 -3.468 3.037 -7.105 1.00 0.00 C ATOM 173 CZ2 TRP A 10 -4.512 5.209 -5.663 1.00 0.00 C ATOM 174 CZ3 TRP A 10 -4.077 4.110 -7.775 1.00 0.00 C ATOM 175 CH2 TRP A 10 -4.598 5.192 -7.051 1.00 0.00 C ATOM 0 H TRP A 10 -1.934 -0.161 -2.775 1.00 0.00 H new ATOM 0 HA TRP A 10 0.004 0.248 -4.794 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.988 0.628 -6.027 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.724 -0.020 -4.575 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.740 2.222 -2.572 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.924 4.485 -2.906 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.070 2.207 -7.669 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.912 6.042 -5.103 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.145 4.102 -8.853 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.067 6.014 -7.572 1.00 0.00 H new ATOM 186 N ALA A 11 -0.450 2.944 -3.073 1.00 0.00 N ATOM 187 CA ALA A 11 0.015 4.356 -2.976 1.00 0.00 C ATOM 188 C ALA A 11 1.210 4.494 -2.027 1.00 0.00 C ATOM 189 O ALA A 11 1.838 5.532 -1.961 1.00 0.00 O ATOM 190 CB ALA A 11 -1.190 5.135 -2.443 1.00 0.00 C ATOM 0 H ALA A 11 -0.942 2.587 -2.254 1.00 0.00 H new ATOM 0 HA ALA A 11 0.357 4.729 -3.941 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.927 6.188 -2.343 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.025 5.034 -3.137 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.478 4.739 -1.469 1.00 0.00 H new ATOM 196 N CYS A 12 1.536 3.467 -1.290 1.00 0.00 N ATOM 197 CA CYS A 12 2.695 3.569 -0.353 1.00 0.00 C ATOM 198 C CYS A 12 3.779 2.558 -0.735 1.00 0.00 C ATOM 199 O CYS A 12 4.955 2.784 -0.523 1.00 0.00 O ATOM 200 CB CYS A 12 2.133 3.254 1.036 1.00 0.00 C ATOM 201 SG CYS A 12 0.556 4.114 1.274 1.00 0.00 S ATOM 0 H CYS A 12 1.055 2.567 -1.294 1.00 0.00 H new ATOM 0 HA CYS A 12 3.155 4.557 -0.385 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.991 2.179 1.145 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.844 3.561 1.803 1.00 0.00 H new ATOM 0 HG CYS A 12 -0.267 3.782 0.324 1.00 0.00 H new ATOM 206 N GLY A 13 3.394 1.444 -1.296 1.00 0.00 N ATOM 207 CA GLY A 13 4.404 0.421 -1.690 1.00 0.00 C ATOM 208 C GLY A 13 4.794 -0.416 -0.470 1.00 0.00 C ATOM 209 O GLY A 13 5.591 -1.328 -0.562 1.00 0.00 O ATOM 0 H GLY A 13 2.425 1.198 -1.498 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.998 -0.223 -2.470 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.286 0.908 -2.106 1.00 0.00 H new ATOM 213 N LYS A 14 4.238 -0.116 0.674 1.00 0.00 N ATOM 214 CA LYS A 14 4.578 -0.899 1.897 1.00 0.00 C ATOM 215 C LYS A 14 3.491 -1.945 2.164 1.00 0.00 C ATOM 216 O LYS A 14 2.344 -1.765 1.807 1.00 0.00 O ATOM 217 CB LYS A 14 4.631 0.131 3.027 1.00 0.00 C ATOM 218 CG LYS A 14 6.082 0.334 3.470 1.00 0.00 C ATOM 219 CD LYS A 14 6.458 1.813 3.340 1.00 0.00 C ATOM 220 CE LYS A 14 7.138 2.283 4.629 1.00 0.00 C ATOM 221 NZ LYS A 14 7.289 3.755 4.468 1.00 0.00 N ATOM 0 H LYS A 14 3.564 0.637 0.814 1.00 0.00 H new ATOM 0 HA LYS A 14 5.521 -1.437 1.800 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.207 1.077 2.690 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.027 -0.207 3.869 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.207 0.006 4.502 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.748 -0.276 2.859 1.00 0.00 H new ATOM 0 HD2 LYS A 14 7.126 1.956 2.491 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.567 2.410 3.148 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.535 2.041 5.504 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.105 1.799 4.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.748 4.151 5.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.873 3.955 3.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 6.352 4.189 4.348 1.00 0.00 H new ATOM 235 N GLU A 15 3.840 -3.039 2.786 1.00 0.00 N ATOM 236 CA GLU A 15 2.819 -4.092 3.067 1.00 0.00 C ATOM 237 C GLU A 15 2.240 -3.910 4.473 1.00 0.00 C ATOM 238 O GLU A 15 2.963 -3.818 5.445 1.00 0.00 O ATOM 239 CB GLU A 15 3.577 -5.417 2.970 1.00 0.00 C ATOM 240 CG GLU A 15 4.195 -5.555 1.578 1.00 0.00 C ATOM 241 CD GLU A 15 5.607 -6.135 1.703 1.00 0.00 C ATOM 242 OE1 GLU A 15 5.751 -7.150 2.364 1.00 0.00 O ATOM 243 OE2 GLU A 15 6.516 -5.555 1.136 1.00 0.00 O ATOM 0 H GLU A 15 4.784 -3.250 3.111 1.00 0.00 H new ATOM 0 HA GLU A 15 1.982 -4.048 2.370 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.357 -5.458 3.731 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.900 -6.249 3.162 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.577 -6.203 0.957 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.232 -4.583 1.086 1.00 0.00 H new ATOM 250 N GLY A 16 0.939 -3.864 4.589 1.00 0.00 N ATOM 251 CA GLY A 16 0.322 -3.696 5.937 1.00 0.00 C ATOM 252 C GLY A 16 -0.992 -2.917 5.826 1.00 0.00 C ATOM 253 O GLY A 16 -1.751 -2.834 6.772 1.00 0.00 O ATOM 0 H GLY A 16 0.280 -3.935 3.813 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.137 -4.673 6.384 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.011 -3.169 6.597 1.00 0.00 H new ATOM 257 N HIS A 17 -1.274 -2.341 4.686 1.00 0.00 N ATOM 258 CA HIS A 17 -2.545 -1.570 4.543 1.00 0.00 C ATOM 259 C HIS A 17 -2.932 -1.435 3.070 1.00 0.00 C ATOM 260 O HIS A 17 -2.133 -1.650 2.182 1.00 0.00 O ATOM 261 CB HIS A 17 -2.245 -0.195 5.136 1.00 0.00 C ATOM 262 CG HIS A 17 -1.189 0.484 4.309 1.00 0.00 C ATOM 263 ND1 HIS A 17 0.153 0.155 4.413 1.00 0.00 N ATOM 264 CD2 HIS A 17 -1.260 1.475 3.360 1.00 0.00 C ATOM 265 CE1 HIS A 17 0.831 0.935 3.552 1.00 0.00 C ATOM 266 NE2 HIS A 17 0.019 1.760 2.886 1.00 0.00 N ATOM 0 H HIS A 17 -0.685 -2.370 3.854 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.377 -2.065 5.045 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -3.151 0.410 5.157 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.906 -0.297 6.167 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.168 1.959 3.032 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.902 0.899 3.416 1.00 0.00 H new ATOM 0 HE2 HIS A 17 0.279 2.450 2.182 1.00 0.00 H new ATOM 274 N SER A 18 -4.158 -1.071 2.806 1.00 0.00 N ATOM 275 CA SER A 18 -4.604 -0.912 1.395 1.00 0.00 C ATOM 276 C SER A 18 -4.800 0.570 1.073 1.00 0.00 C ATOM 277 O SER A 18 -4.843 1.407 1.953 1.00 0.00 O ATOM 278 CB SER A 18 -5.932 -1.663 1.311 1.00 0.00 C ATOM 279 OG SER A 18 -6.928 -0.937 2.020 1.00 0.00 O ATOM 0 H SER A 18 -4.870 -0.877 3.510 1.00 0.00 H new ATOM 0 HA SER A 18 -3.876 -1.299 0.682 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.228 -1.786 0.269 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.825 -2.663 1.732 1.00 0.00 H new ATOM 0 HG SER A 18 -7.782 -1.415 1.967 1.00 0.00 H new ATOM 285 N ALA A 19 -4.914 0.903 -0.181 1.00 0.00 N ATOM 286 CA ALA A 19 -5.102 2.331 -0.561 1.00 0.00 C ATOM 287 C ALA A 19 -6.261 2.952 0.224 1.00 0.00 C ATOM 288 O ALA A 19 -6.178 4.076 0.681 1.00 0.00 O ATOM 289 CB ALA A 19 -5.430 2.303 -2.049 1.00 0.00 C ATOM 0 H ALA A 19 -4.885 0.247 -0.962 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.217 2.929 -0.343 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.583 3.321 -2.407 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.604 1.847 -2.595 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.337 1.721 -2.211 1.00 0.00 H new ATOM 295 N ARG A 20 -7.339 2.233 0.374 1.00 0.00 N ATOM 296 CA ARG A 20 -8.508 2.780 1.124 1.00 0.00 C ATOM 297 C ARG A 20 -8.040 3.562 2.354 1.00 0.00 C ATOM 298 O ARG A 20 -8.708 4.464 2.819 1.00 0.00 O ATOM 299 CB ARG A 20 -9.321 1.552 1.539 1.00 0.00 C ATOM 300 CG ARG A 20 -10.635 2.001 2.180 1.00 0.00 C ATOM 301 CD ARG A 20 -10.856 1.232 3.486 1.00 0.00 C ATOM 302 NE ARG A 20 -11.859 0.183 3.151 1.00 0.00 N ATOM 303 CZ ARG A 20 -12.872 -0.028 3.945 1.00 0.00 C ATOM 304 NH1 ARG A 20 -12.720 0.069 5.238 1.00 0.00 N ATOM 305 NH2 ARG A 20 -14.039 -0.338 3.446 1.00 0.00 N ATOM 0 H ARG A 20 -7.462 1.288 0.009 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.095 3.473 0.521 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.524 0.926 0.670 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.750 0.946 2.242 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.608 3.073 2.377 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.465 1.823 1.496 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.927 0.789 3.845 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.221 1.890 4.274 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.754 -0.370 2.301 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -11.809 0.310 5.628 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.513 -0.096 5.858 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -14.158 -0.415 2.436 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.831 -0.503 4.067 1.00 0.00 H new ATOM 319 N GLN A 21 -6.895 3.230 2.886 1.00 0.00 N ATOM 320 CA GLN A 21 -6.393 3.963 4.083 1.00 0.00 C ATOM 321 C GLN A 21 -4.947 4.416 3.861 1.00 0.00 C ATOM 322 O GLN A 21 -4.280 4.861 4.773 1.00 0.00 O ATOM 323 CB GLN A 21 -6.477 2.954 5.228 1.00 0.00 C ATOM 324 CG GLN A 21 -7.272 3.560 6.385 1.00 0.00 C ATOM 325 CD GLN A 21 -7.945 2.443 7.183 1.00 0.00 C ATOM 326 OE1 GLN A 21 -7.352 1.882 8.084 1.00 0.00 O ATOM 327 NE2 GLN A 21 -9.168 2.093 6.890 1.00 0.00 N ATOM 0 H GLN A 21 -6.287 2.485 2.545 1.00 0.00 H new ATOM 0 HA GLN A 21 -6.973 4.862 4.292 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -6.956 2.037 4.884 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.476 2.684 5.563 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -6.610 4.136 7.032 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.023 4.251 6.002 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -9.666 2.563 6.134 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -9.626 1.349 7.417 1.00 0.00 H new ATOM 336 N CYS A 22 -4.456 4.311 2.655 1.00 0.00 N ATOM 337 CA CYS A 22 -3.057 4.742 2.383 1.00 0.00 C ATOM 338 C CYS A 22 -2.784 6.105 3.024 1.00 0.00 C ATOM 339 O CYS A 22 -3.155 7.133 2.496 1.00 0.00 O ATOM 340 CB CYS A 22 -2.963 4.844 0.862 1.00 0.00 C ATOM 341 SG CYS A 22 -1.636 3.769 0.265 1.00 0.00 S ATOM 0 H CYS A 22 -4.963 3.946 1.849 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.327 4.045 2.795 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.911 4.555 0.408 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.770 5.876 0.567 1.00 0.00 H new