USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=5 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 9 CYS SG : rot 170:sc= -10.4! USER MOD Set 1.2: A 12 CYS SG : rot 140:sc= -21! USER MOD Set 1.3: A 17 HIS : no HE2:sc= -9.9! C(o=-65!,f=-72!) USER MOD Set 1.4: A 22 CYS SG : rot -142:sc= -23.3! 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 -1.094 -6.864 -0.392 1.00 0.00 N ATOM 110 CA ILE A 7 -1.681 -5.539 -0.693 1.00 0.00 C ATOM 111 C ILE A 7 -0.852 -4.455 -0.003 1.00 0.00 C ATOM 112 O ILE A 7 -1.265 -3.826 0.949 1.00 0.00 O ATOM 113 CB ILE A 7 -3.111 -5.586 -0.157 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.916 -4.469 -0.813 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.122 -5.400 1.358 1.00 0.00 C ATOM 116 CD1 ILE A 7 -5.370 -4.576 -0.377 1.00 0.00 C ATOM 0 HA ILE A 7 -1.684 -5.309 -1.758 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.550 -6.556 -0.389 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.510 -3.498 -0.530 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.843 -4.541 -1.898 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.149 -5.436 1.722 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.543 -6.196 1.826 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.682 -4.435 1.609 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.949 -3.779 -0.844 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.771 -5.543 -0.682 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.433 -4.483 0.707 1.00 0.00 H new ATOM 128 N ARG A 8 0.333 -4.233 -0.485 1.00 0.00 N ATOM 129 CA ARG A 8 1.194 -3.199 0.143 1.00 0.00 C ATOM 130 C ARG A 8 0.715 -1.818 -0.276 1.00 0.00 C ATOM 131 O ARG A 8 1.441 -1.057 -0.885 1.00 0.00 O ATOM 132 CB ARG A 8 2.604 -3.472 -0.389 1.00 0.00 C ATOM 133 CG ARG A 8 2.656 -3.151 -1.885 1.00 0.00 C ATOM 134 CD ARG A 8 3.553 -4.168 -2.598 1.00 0.00 C ATOM 135 NE ARG A 8 4.017 -3.471 -3.830 1.00 0.00 N ATOM 136 CZ ARG A 8 4.019 -4.100 -4.976 1.00 0.00 C ATOM 137 NH1 ARG A 8 4.575 -5.277 -5.072 1.00 0.00 N ATOM 138 NH2 ARG A 8 3.466 -3.551 -6.021 1.00 0.00 N ATOM 0 H ARG A 8 0.742 -4.719 -1.283 1.00 0.00 H new ATOM 0 HA ARG A 8 1.167 -3.234 1.232 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.331 -2.865 0.150 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.872 -4.515 -0.220 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.652 -3.177 -2.308 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.040 -2.142 -2.038 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.394 -4.462 -1.970 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.004 -5.077 -2.841 1.00 0.00 H new ATOM 0 HE ARG A 8 4.333 -2.503 -3.779 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.007 -5.705 -4.253 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.577 -5.769 -5.966 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.032 -2.631 -5.944 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.467 -4.041 -6.915 1.00 0.00 H new ATOM 152 N CYS A 9 -0.516 -1.500 0.059 1.00 0.00 N ATOM 153 CA CYS A 9 -1.104 -0.170 -0.298 1.00 0.00 C ATOM 154 C CYS A 9 -0.473 0.363 -1.570 1.00 0.00 C ATOM 155 O CYS A 9 0.346 1.256 -1.548 1.00 0.00 O ATOM 156 CB CYS A 9 -0.817 0.748 0.895 1.00 0.00 C ATOM 157 SG CYS A 9 0.920 0.608 1.386 1.00 0.00 S ATOM 0 H CYS A 9 -1.146 -2.117 0.572 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.175 -0.237 -0.490 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.046 1.781 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.462 0.481 1.732 1.00 0.00 H new ATOM 0 HG CYS A 9 1.203 1.538 2.249 1.00 0.00 H new ATOM 162 N TRP A 10 -0.855 -0.199 -2.678 1.00 0.00 N ATOM 163 CA TRP A 10 -0.295 0.247 -3.982 1.00 0.00 C ATOM 164 C TRP A 10 -0.102 1.772 -3.992 1.00 0.00 C ATOM 165 O TRP A 10 0.752 2.294 -4.679 1.00 0.00 O ATOM 166 CB TRP A 10 -1.346 -0.189 -5.015 1.00 0.00 C ATOM 167 CG TRP A 10 -2.458 0.812 -5.064 1.00 0.00 C ATOM 168 CD1 TRP A 10 -2.338 2.062 -5.551 1.00 0.00 C ATOM 169 CD2 TRP A 10 -3.839 0.679 -4.619 1.00 0.00 C ATOM 170 NE1 TRP A 10 -3.550 2.710 -5.442 1.00 0.00 N ATOM 171 CE2 TRP A 10 -4.509 1.901 -4.874 1.00 0.00 C ATOM 172 CE3 TRP A 10 -4.570 -0.366 -4.030 1.00 0.00 C ATOM 173 CZ2 TRP A 10 -5.850 2.079 -4.555 1.00 0.00 C ATOM 174 CZ3 TRP A 10 -5.924 -0.187 -3.703 1.00 0.00 C ATOM 175 CH2 TRP A 10 -6.562 1.034 -3.968 1.00 0.00 C ATOM 0 H TRP A 10 -1.537 -0.955 -2.738 1.00 0.00 H new ATOM 0 HA TRP A 10 0.685 -0.182 -4.190 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.885 -0.282 -5.998 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.740 -1.171 -4.753 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.435 2.489 -5.962 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.716 3.670 -5.745 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.089 -1.311 -3.828 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.337 3.021 -4.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.477 -0.994 -3.245 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.604 1.164 -3.717 1.00 0.00 H new ATOM 186 N ALA A 11 -0.903 2.488 -3.243 1.00 0.00 N ATOM 187 CA ALA A 11 -0.780 3.976 -3.225 1.00 0.00 C ATOM 188 C ALA A 11 0.490 4.413 -2.485 1.00 0.00 C ATOM 189 O ALA A 11 0.875 5.565 -2.526 1.00 0.00 O ATOM 190 CB ALA A 11 -2.033 4.453 -2.487 1.00 0.00 C ATOM 0 H ALA A 11 -1.635 2.106 -2.644 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.703 4.397 -4.228 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.027 5.541 -2.426 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.921 4.124 -3.027 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.045 4.033 -1.481 1.00 0.00 H new ATOM 196 N CYS A 12 1.147 3.509 -1.812 1.00 0.00 N ATOM 197 CA CYS A 12 2.391 3.884 -1.079 1.00 0.00 C ATOM 198 C CYS A 12 3.520 2.903 -1.420 1.00 0.00 C ATOM 199 O CYS A 12 4.462 3.247 -2.104 1.00 0.00 O ATOM 200 CB CYS A 12 2.031 3.796 0.405 1.00 0.00 C ATOM 201 SG CYS A 12 0.434 4.597 0.697 1.00 0.00 S ATOM 0 H CYS A 12 0.878 2.528 -1.737 1.00 0.00 H new ATOM 0 HA CYS A 12 2.741 4.880 -1.349 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.987 2.752 0.717 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.804 4.276 1.005 1.00 0.00 H new ATOM 0 HG CYS A 12 -0.254 3.896 1.549 1.00 0.00 H new ATOM 206 N GLY A 13 3.428 1.683 -0.961 1.00 0.00 N ATOM 207 CA GLY A 13 4.498 0.693 -1.279 1.00 0.00 C ATOM 208 C GLY A 13 4.830 -0.158 -0.047 1.00 0.00 C ATOM 209 O GLY A 13 5.675 -1.029 -0.099 1.00 0.00 O ATOM 0 H GLY A 13 2.664 1.331 -0.384 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.173 0.049 -2.096 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.393 1.214 -1.620 1.00 0.00 H new ATOM 213 N LYS A 14 4.183 0.080 1.061 1.00 0.00 N ATOM 214 CA LYS A 14 4.483 -0.726 2.281 1.00 0.00 C ATOM 215 C LYS A 14 3.464 -1.861 2.439 1.00 0.00 C ATOM 216 O LYS A 14 2.313 -1.730 2.074 1.00 0.00 O ATOM 217 CB LYS A 14 4.376 0.261 3.442 1.00 0.00 C ATOM 218 CG LYS A 14 4.463 -0.497 4.767 1.00 0.00 C ATOM 219 CD LYS A 14 5.854 -1.116 4.911 1.00 0.00 C ATOM 220 CE LYS A 14 6.690 -0.279 5.881 1.00 0.00 C ATOM 221 NZ LYS A 14 6.819 -1.122 7.103 1.00 0.00 N ATOM 0 H LYS A 14 3.463 0.794 1.175 1.00 0.00 H new ATOM 0 HA LYS A 14 5.466 -1.195 2.233 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.176 0.999 3.380 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.434 0.806 3.384 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.267 0.180 5.599 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.701 -1.276 4.803 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.772 -2.140 5.276 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.345 -1.163 3.939 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.667 -0.043 5.459 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.203 0.670 6.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.381 -0.615 7.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.874 -1.324 7.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.293 -2.015 6.860 1.00 0.00 H new ATOM 235 N GLU A 15 3.882 -2.978 2.977 1.00 0.00 N ATOM 236 CA GLU A 15 2.942 -4.124 3.157 1.00 0.00 C ATOM 237 C GLU A 15 2.189 -4.001 4.482 1.00 0.00 C ATOM 238 O GLU A 15 2.776 -3.764 5.519 1.00 0.00 O ATOM 239 CB GLU A 15 3.833 -5.367 3.164 1.00 0.00 C ATOM 240 CG GLU A 15 2.959 -6.619 3.060 1.00 0.00 C ATOM 241 CD GLU A 15 3.562 -7.737 3.911 1.00 0.00 C ATOM 242 OE1 GLU A 15 4.564 -8.297 3.497 1.00 0.00 O ATOM 243 OE2 GLU A 15 3.010 -8.017 4.963 1.00 0.00 O ATOM 0 H GLU A 15 4.835 -3.146 3.300 1.00 0.00 H new ATOM 0 HA GLU A 15 2.188 -4.161 2.371 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.535 -5.330 2.331 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.425 -5.398 4.079 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.947 -6.397 3.397 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.886 -6.939 2.020 1.00 0.00 H new ATOM 250 N GLY A 16 0.892 -4.168 4.462 1.00 0.00 N ATOM 251 CA GLY A 16 0.117 -4.066 5.731 1.00 0.00 C ATOM 252 C GLY A 16 -1.228 -3.381 5.482 1.00 0.00 C ATOM 253 O GLY A 16 -2.262 -3.856 5.909 1.00 0.00 O ATOM 0 H GLY A 16 0.341 -4.369 3.628 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.046 -5.061 6.146 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.688 -3.502 6.469 1.00 0.00 H new ATOM 257 N HIS A 17 -1.230 -2.262 4.808 1.00 0.00 N ATOM 258 CA HIS A 17 -2.519 -1.555 4.557 1.00 0.00 C ATOM 259 C HIS A 17 -2.757 -1.356 3.059 1.00 0.00 C ATOM 260 O HIS A 17 -1.893 -1.604 2.242 1.00 0.00 O ATOM 261 CB HIS A 17 -2.371 -0.201 5.249 1.00 0.00 C ATOM 262 CG HIS A 17 -1.168 0.514 4.700 1.00 0.00 C ATOM 263 ND1 HIS A 17 0.118 0.216 5.117 1.00 0.00 N ATOM 264 CD2 HIS A 17 -1.036 1.520 3.772 1.00 0.00 C ATOM 265 CE1 HIS A 17 0.961 1.026 4.452 1.00 0.00 C ATOM 266 NE2 HIS A 17 0.309 1.841 3.618 1.00 0.00 N ATOM 0 H HIS A 17 -0.401 -1.810 4.423 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.367 -2.126 4.934 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -3.267 0.399 5.092 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -2.265 -0.340 6.325 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.379 -0.491 5.805 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.852 1.990 3.243 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.034 1.019 4.577 1.00 0.00 H new ATOM 274 N SER A 18 -3.926 -0.901 2.702 1.00 0.00 N ATOM 275 CA SER A 18 -4.233 -0.670 1.263 1.00 0.00 C ATOM 276 C SER A 18 -4.355 0.832 0.992 1.00 0.00 C ATOM 277 O SER A 18 -4.556 1.620 1.896 1.00 0.00 O ATOM 278 CB SER A 18 -5.573 -1.368 1.027 1.00 0.00 C ATOM 279 OG SER A 18 -6.565 -0.764 1.847 1.00 0.00 O ATOM 0 H SER A 18 -4.684 -0.679 3.347 1.00 0.00 H new ATOM 0 HA SER A 18 -3.454 -1.054 0.604 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.856 -1.292 -0.023 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.489 -2.430 1.259 1.00 0.00 H new ATOM 0 HG SER A 18 -7.426 -1.207 1.698 1.00 0.00 H new ATOM 285 N ALA A 19 -4.231 1.235 -0.239 1.00 0.00 N ATOM 286 CA ALA A 19 -4.339 2.687 -0.564 1.00 0.00 C ATOM 287 C ALA A 19 -5.554 3.303 0.129 1.00 0.00 C ATOM 288 O ALA A 19 -5.468 4.355 0.730 1.00 0.00 O ATOM 289 CB ALA A 19 -4.517 2.735 -2.076 1.00 0.00 C ATOM 0 H ALA A 19 -4.059 0.623 -1.037 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.466 3.247 -0.230 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.605 3.772 -2.399 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.654 2.276 -2.559 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.420 2.191 -2.354 1.00 0.00 H new ATOM 295 N ARG A 20 -6.689 2.660 0.038 1.00 0.00 N ATOM 296 CA ARG A 20 -7.917 3.208 0.683 1.00 0.00 C ATOM 297 C ARG A 20 -7.581 3.811 2.048 1.00 0.00 C ATOM 298 O ARG A 20 -7.969 4.918 2.362 1.00 0.00 O ATOM 299 CB ARG A 20 -8.852 2.010 0.848 1.00 0.00 C ATOM 300 CG ARG A 20 -10.025 2.401 1.749 1.00 0.00 C ATOM 301 CD ARG A 20 -10.968 1.207 1.909 1.00 0.00 C ATOM 302 NE ARG A 20 -12.276 1.683 1.380 1.00 0.00 N ATOM 303 CZ ARG A 20 -13.383 1.373 1.999 1.00 0.00 C ATOM 304 NH1 ARG A 20 -13.789 2.094 3.008 1.00 0.00 N ATOM 305 NH2 ARG A 20 -14.082 0.344 1.609 1.00 0.00 N ATOM 0 H ARG A 20 -6.818 1.777 -0.456 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.369 4.001 0.088 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.219 1.685 -0.125 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.311 1.169 1.282 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -9.657 2.720 2.724 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.562 3.246 1.318 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.608 0.341 1.353 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.050 0.904 2.953 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.307 2.251 0.534 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.242 2.899 3.313 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -14.654 1.853 3.492 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.764 -0.219 0.820 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.947 0.102 2.093 1.00 0.00 H new ATOM 319 N GLN A 21 -6.861 3.090 2.861 1.00 0.00 N ATOM 320 CA GLN A 21 -6.500 3.625 4.204 1.00 0.00 C ATOM 321 C GLN A 21 -5.064 4.154 4.193 1.00 0.00 C ATOM 322 O GLN A 21 -4.637 4.826 5.111 1.00 0.00 O ATOM 323 CB GLN A 21 -6.630 2.436 5.158 1.00 0.00 C ATOM 324 CG GLN A 21 -7.574 2.806 6.306 1.00 0.00 C ATOM 325 CD GLN A 21 -7.549 1.702 7.366 1.00 0.00 C ATOM 326 OE1 GLN A 21 -6.638 1.634 8.166 1.00 0.00 O ATOM 327 NE2 GLN A 21 -8.521 0.831 7.405 1.00 0.00 N ATOM 0 H GLN A 21 -6.507 2.156 2.655 1.00 0.00 H new ATOM 0 HA GLN A 21 -7.141 4.454 4.503 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.013 1.567 4.623 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.651 2.162 5.551 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.271 3.755 6.748 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.588 2.939 5.928 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -9.286 0.890 6.732 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -8.516 0.092 8.108 1.00 0.00 H new ATOM 336 N CYS A 22 -4.312 3.866 3.162 1.00 0.00 N ATOM 337 CA CYS A 22 -2.911 4.367 3.114 1.00 0.00 C ATOM 338 C CYS A 22 -2.901 5.889 3.274 1.00 0.00 C ATOM 339 O CYS A 22 -3.236 6.623 2.366 1.00 0.00 O ATOM 340 CB CYS A 22 -2.391 3.964 1.737 1.00 0.00 C ATOM 341 SG CYS A 22 -0.629 4.360 1.620 1.00 0.00 S ATOM 0 H CYS A 22 -4.606 3.310 2.359 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.292 3.956 3.912 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.547 2.897 1.575 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.945 4.489 0.959 1.00 0.00 H new ATOM 0 HG CYS A 22 -0.358 4.784 0.421 1.00 0.00 H new