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 -159:sc= -6.35! USER MOD Set 1.2: A 12 CYS SG : rot 69:sc= -0.97! USER MOD Set 1.3: A 17 HIS : no HE2:sc= -12.4! C(o=-26!,f=-44!) USER MOD Set 1.4: A 22 CYS SG : rot 135:sc= -6.57! USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0.012 USER MOD Single : A 21 GLN : amide:sc= -0.425 K(o=-0.42,f=-3.6!) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 7 -0.897 -7.074 0.049 1.00 0.00 N ATOM 110 CA ILE A 7 -1.445 -5.702 -0.098 1.00 0.00 C ATOM 111 C ILE A 7 -0.345 -4.703 0.294 1.00 0.00 C ATOM 112 O ILE A 7 -0.228 -4.266 1.420 1.00 0.00 O ATOM 113 CB ILE A 7 -2.696 -5.661 0.816 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.944 -5.597 -0.096 1.00 0.00 C ATOM 115 CG2 ILE A 7 -2.657 -4.454 1.777 1.00 0.00 C ATOM 116 CD1 ILE A 7 -5.001 -4.626 0.452 1.00 0.00 C ATOM 0 HA ILE A 7 -1.743 -5.436 -1.112 1.00 0.00 H new ATOM 0 HB ILE A 7 -2.725 -6.554 1.440 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.647 -5.284 -1.097 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.378 -6.593 -0.189 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.550 -4.458 2.402 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.771 -4.520 2.409 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.622 -3.530 1.200 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.862 -4.610 -0.217 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.317 -4.954 1.442 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.575 -3.625 0.520 1.00 0.00 H new ATOM 128 N ARG A 8 0.488 -4.356 -0.648 1.00 0.00 N ATOM 129 CA ARG A 8 1.592 -3.400 -0.353 1.00 0.00 C ATOM 130 C ARG A 8 1.096 -1.968 -0.545 1.00 0.00 C ATOM 131 O ARG A 8 1.861 -1.068 -0.834 1.00 0.00 O ATOM 132 CB ARG A 8 2.687 -3.728 -1.370 1.00 0.00 C ATOM 133 CG ARG A 8 2.093 -3.718 -2.780 1.00 0.00 C ATOM 134 CD ARG A 8 2.920 -2.798 -3.680 1.00 0.00 C ATOM 135 NE ARG A 8 3.158 -3.582 -4.923 1.00 0.00 N ATOM 136 CZ ARG A 8 4.378 -3.845 -5.304 1.00 0.00 C ATOM 137 NH1 ARG A 8 5.257 -4.264 -4.433 1.00 0.00 N ATOM 138 NH2 ARG A 8 4.718 -3.691 -6.555 1.00 0.00 N ATOM 0 H ARG A 8 0.452 -4.693 -1.610 1.00 0.00 H new ATOM 0 HA ARG A 8 1.955 -3.484 0.671 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.494 -2.999 -1.299 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.119 -4.705 -1.153 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.082 -4.729 -3.188 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.058 -3.377 -2.747 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.386 -1.872 -3.894 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.860 -2.521 -3.203 1.00 0.00 H new ATOM 0 HE ARG A 8 2.368 -3.913 -5.476 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.989 -4.385 -3.456 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.211 -4.470 -4.730 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.030 -3.365 -7.234 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.672 -3.896 -6.853 1.00 0.00 H new ATOM 152 N CYS A 9 -0.182 -1.749 -0.394 1.00 0.00 N ATOM 153 CA CYS A 9 -0.728 -0.376 -0.574 1.00 0.00 C ATOM 154 C CYS A 9 -0.197 0.227 -1.876 1.00 0.00 C ATOM 155 O CYS A 9 0.833 0.868 -1.896 1.00 0.00 O ATOM 156 CB CYS A 9 -0.214 0.412 0.630 1.00 0.00 C ATOM 157 SG CYS A 9 -0.993 2.043 0.654 1.00 0.00 S ATOM 0 H CYS A 9 -0.871 -2.462 -0.154 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.816 -0.363 -0.634 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.438 -0.124 1.552 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.870 0.515 0.576 1.00 0.00 H new ATOM 0 HG CYS A 9 -0.271 2.858 1.364 1.00 0.00 H new ATOM 162 N TRP A 10 -0.882 0.017 -2.969 1.00 0.00 N ATOM 163 CA TRP A 10 -0.390 0.575 -4.262 1.00 0.00 C ATOM 164 C TRP A 10 -0.260 2.100 -4.187 1.00 0.00 C ATOM 165 O TRP A 10 0.333 2.718 -5.049 1.00 0.00 O ATOM 166 CB TRP A 10 -1.415 0.166 -5.321 1.00 0.00 C ATOM 167 CG TRP A 10 -2.740 0.747 -4.983 1.00 0.00 C ATOM 168 CD1 TRP A 10 -3.608 0.210 -4.105 1.00 0.00 C ATOM 169 CD2 TRP A 10 -3.370 1.954 -5.501 1.00 0.00 C ATOM 170 NE1 TRP A 10 -4.724 1.013 -4.035 1.00 0.00 N ATOM 171 CE2 TRP A 10 -4.631 2.101 -4.879 1.00 0.00 C ATOM 172 CE3 TRP A 10 -2.972 2.930 -6.433 1.00 0.00 C ATOM 173 CZ2 TRP A 10 -5.471 3.174 -5.171 1.00 0.00 C ATOM 174 CZ3 TRP A 10 -3.817 4.012 -6.733 1.00 0.00 C ATOM 175 CH2 TRP A 10 -5.065 4.134 -6.102 1.00 0.00 C ATOM 0 H TRP A 10 -1.753 -0.512 -3.023 1.00 0.00 H new ATOM 0 HA TRP A 10 0.601 0.192 -4.504 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.095 0.512 -6.304 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.486 -0.920 -5.373 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.454 -0.702 -3.547 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.524 0.826 -3.431 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -2.012 2.847 -6.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.429 3.263 -4.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.505 4.754 -7.453 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.710 4.968 -6.336 1.00 0.00 H new ATOM 186 N ALA A 11 -0.791 2.720 -3.163 1.00 0.00 N ATOM 187 CA ALA A 11 -0.663 4.204 -3.063 1.00 0.00 C ATOM 188 C ALA A 11 0.676 4.565 -2.418 1.00 0.00 C ATOM 189 O ALA A 11 1.202 5.643 -2.616 1.00 0.00 O ATOM 190 CB ALA A 11 -1.824 4.651 -2.177 1.00 0.00 C ATOM 0 H ALA A 11 -1.300 2.270 -2.403 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.694 4.690 -4.038 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.795 5.734 -2.058 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.767 4.362 -2.640 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.739 4.176 -1.199 1.00 0.00 H new ATOM 196 N CYS A 12 1.233 3.669 -1.647 1.00 0.00 N ATOM 197 CA CYS A 12 2.540 3.957 -0.986 1.00 0.00 C ATOM 198 C CYS A 12 3.575 2.905 -1.394 1.00 0.00 C ATOM 199 O CYS A 12 4.524 3.191 -2.097 1.00 0.00 O ATOM 200 CB CYS A 12 2.264 3.873 0.520 1.00 0.00 C ATOM 201 SG CYS A 12 0.703 4.705 0.912 1.00 0.00 S ATOM 0 H CYS A 12 0.839 2.750 -1.446 1.00 0.00 H new ATOM 0 HA CYS A 12 2.936 4.932 -1.271 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.218 2.830 0.832 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.081 4.335 1.074 1.00 0.00 H new ATOM 0 HG CYS A 12 -0.288 4.026 0.414 1.00 0.00 H new ATOM 206 N GLY A 13 3.397 1.685 -0.959 1.00 0.00 N ATOM 207 CA GLY A 13 4.365 0.612 -1.321 1.00 0.00 C ATOM 208 C GLY A 13 4.797 -0.141 -0.060 1.00 0.00 C ATOM 209 O GLY A 13 5.952 -0.474 0.110 1.00 0.00 O ATOM 0 H GLY A 13 2.621 1.387 -0.368 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.909 -0.079 -2.030 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.235 1.045 -1.813 1.00 0.00 H new ATOM 213 N LYS A 14 3.875 -0.413 0.824 1.00 0.00 N ATOM 214 CA LYS A 14 4.235 -1.147 2.073 1.00 0.00 C ATOM 215 C LYS A 14 3.246 -2.293 2.311 1.00 0.00 C ATOM 216 O LYS A 14 2.052 -2.136 2.158 1.00 0.00 O ATOM 217 CB LYS A 14 4.129 -0.105 3.187 1.00 0.00 C ATOM 218 CG LYS A 14 5.026 -0.507 4.359 1.00 0.00 C ATOM 219 CD LYS A 14 5.077 0.636 5.377 1.00 0.00 C ATOM 220 CE LYS A 14 3.653 1.104 5.686 1.00 0.00 C ATOM 221 NZ LYS A 14 3.607 1.240 7.169 1.00 0.00 N ATOM 0 H LYS A 14 2.891 -0.160 0.736 1.00 0.00 H new ATOM 0 HA LYS A 14 5.230 -1.590 2.024 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.424 0.875 2.811 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.095 -0.020 3.521 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.643 -1.412 4.831 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.030 -0.735 4.001 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.568 0.302 6.291 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.666 1.464 4.982 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.434 2.052 5.195 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.915 0.384 5.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.660 1.558 7.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.813 0.320 7.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.315 1.937 7.476 1.00 0.00 H new ATOM 235 N GLU A 15 3.736 -3.447 2.686 1.00 0.00 N ATOM 236 CA GLU A 15 2.823 -4.603 2.929 1.00 0.00 C ATOM 237 C GLU A 15 2.156 -4.471 4.301 1.00 0.00 C ATOM 238 O GLU A 15 2.786 -4.627 5.327 1.00 0.00 O ATOM 239 CB GLU A 15 3.729 -5.835 2.893 1.00 0.00 C ATOM 240 CG GLU A 15 4.322 -5.996 1.491 1.00 0.00 C ATOM 241 CD GLU A 15 5.806 -6.350 1.602 1.00 0.00 C ATOM 242 OE1 GLU A 15 6.111 -7.530 1.672 1.00 0.00 O ATOM 243 OE2 GLU A 15 6.615 -5.436 1.615 1.00 0.00 O ATOM 0 H GLU A 15 4.727 -3.638 2.834 1.00 0.00 H new ATOM 0 HA GLU A 15 2.023 -4.660 2.190 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.528 -5.733 3.627 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.160 -6.725 3.163 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.791 -6.777 0.947 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.199 -5.073 0.924 1.00 0.00 H new ATOM 250 N GLY A 16 0.883 -4.185 4.325 1.00 0.00 N ATOM 251 CA GLY A 16 0.175 -4.041 5.629 1.00 0.00 C ATOM 252 C GLY A 16 -1.102 -3.224 5.426 1.00 0.00 C ATOM 253 O GLY A 16 -2.181 -3.765 5.293 1.00 0.00 O ATOM 0 H GLY A 16 0.302 -4.045 3.498 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.069 -5.023 6.033 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.823 -3.550 6.355 1.00 0.00 H new ATOM 257 N HIS A 17 -0.991 -1.923 5.403 1.00 0.00 N ATOM 258 CA HIS A 17 -2.205 -1.078 5.207 1.00 0.00 C ATOM 259 C HIS A 17 -2.577 -1.018 3.725 1.00 0.00 C ATOM 260 O HIS A 17 -1.739 -1.149 2.856 1.00 0.00 O ATOM 261 CB HIS A 17 -1.824 0.311 5.738 1.00 0.00 C ATOM 262 CG HIS A 17 -1.020 1.065 4.709 1.00 0.00 C ATOM 263 ND1 HIS A 17 0.265 0.686 4.348 1.00 0.00 N ATOM 264 CD2 HIS A 17 -1.304 2.180 3.957 1.00 0.00 C ATOM 265 CE1 HIS A 17 0.700 1.559 3.421 1.00 0.00 C ATOM 266 NE2 HIS A 17 -0.218 2.490 3.146 1.00 0.00 N ATOM 0 H HIS A 17 -0.116 -1.410 5.511 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.074 -1.479 5.729 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -2.725 0.872 5.987 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.247 0.210 6.657 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.785 -0.110 4.718 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.231 2.732 3.991 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.673 1.513 2.956 1.00 0.00 H new ATOM 274 N SER A 18 -3.834 -0.826 3.435 1.00 0.00 N ATOM 275 CA SER A 18 -4.268 -0.760 2.013 1.00 0.00 C ATOM 276 C SER A 18 -4.299 0.696 1.539 1.00 0.00 C ATOM 277 O SER A 18 -4.490 1.611 2.316 1.00 0.00 O ATOM 278 CB SER A 18 -5.672 -1.364 2.000 1.00 0.00 C ATOM 279 OG SER A 18 -6.297 -1.075 0.758 1.00 0.00 O ATOM 0 H SER A 18 -4.579 -0.712 4.122 1.00 0.00 H new ATOM 0 HA SER A 18 -3.591 -1.295 1.346 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.618 -2.442 2.150 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.263 -0.957 2.821 1.00 0.00 H new ATOM 0 HG SER A 18 -7.197 -1.463 0.747 1.00 0.00 H new ATOM 285 N ALA A 19 -4.108 0.913 0.268 1.00 0.00 N ATOM 286 CA ALA A 19 -4.121 2.305 -0.267 1.00 0.00 C ATOM 287 C ALA A 19 -5.474 2.964 -0.006 1.00 0.00 C ATOM 288 O ALA A 19 -5.584 4.172 0.067 1.00 0.00 O ATOM 289 CB ALA A 19 -3.894 2.140 -1.763 1.00 0.00 C ATOM 0 H ALA A 19 -3.943 0.185 -0.427 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.367 2.937 0.202 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.889 3.120 -2.240 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.936 1.648 -1.934 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.694 1.534 -2.188 1.00 0.00 H new ATOM 295 N ARG A 20 -6.507 2.181 0.136 1.00 0.00 N ATOM 296 CA ARG A 20 -7.850 2.769 0.396 1.00 0.00 C ATOM 297 C ARG A 20 -7.848 3.505 1.738 1.00 0.00 C ATOM 298 O ARG A 20 -8.797 4.179 2.088 1.00 0.00 O ATOM 299 CB ARG A 20 -8.807 1.575 0.435 1.00 0.00 C ATOM 300 CG ARG A 20 -9.789 1.666 -0.735 1.00 0.00 C ATOM 301 CD ARG A 20 -11.001 0.770 -0.459 1.00 0.00 C ATOM 302 NE ARG A 20 -11.473 1.166 0.897 1.00 0.00 N ATOM 303 CZ ARG A 20 -11.655 0.260 1.818 1.00 0.00 C ATOM 304 NH1 ARG A 20 -10.833 -0.750 1.911 1.00 0.00 N ATOM 305 NH2 ARG A 20 -12.658 0.364 2.647 1.00 0.00 N ATOM 0 H ARG A 20 -6.480 1.163 0.083 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.141 3.494 -0.364 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.244 0.643 0.379 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.351 1.563 1.379 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.111 2.698 -0.873 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.299 1.358 -1.659 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.780 0.918 -1.207 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.727 -0.285 -0.489 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.654 2.148 1.106 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -10.049 -0.831 1.264 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.975 -1.458 2.631 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.300 1.154 2.575 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.800 -0.344 3.367 1.00 0.00 H new ATOM 319 N GLN A 21 -6.790 3.380 2.501 1.00 0.00 N ATOM 320 CA GLN A 21 -6.743 4.070 3.820 1.00 0.00 C ATOM 321 C GLN A 21 -5.329 4.581 4.124 1.00 0.00 C ATOM 322 O GLN A 21 -5.053 5.027 5.220 1.00 0.00 O ATOM 323 CB GLN A 21 -7.149 2.999 4.831 1.00 0.00 C ATOM 324 CG GLN A 21 -8.669 2.990 4.981 1.00 0.00 C ATOM 325 CD GLN A 21 -9.052 3.668 6.296 1.00 0.00 C ATOM 326 OE1 GLN A 21 -8.212 3.894 7.143 1.00 0.00 O ATOM 327 NE2 GLN A 21 -10.296 4.006 6.502 1.00 0.00 N ATOM 0 H GLN A 21 -5.962 2.832 2.266 1.00 0.00 H new ATOM 0 HA GLN A 21 -7.398 4.941 3.847 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -6.800 2.021 4.500 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -6.679 3.196 5.794 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -9.132 3.510 4.142 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -9.041 1.966 4.965 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -11.001 3.816 5.790 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -10.563 4.460 7.375 1.00 0.00 H new ATOM 336 N CYS A 22 -4.425 4.520 3.179 1.00 0.00 N ATOM 337 CA CYS A 22 -3.042 5.006 3.461 1.00 0.00 C ATOM 338 C CYS A 22 -2.984 6.537 3.420 1.00 0.00 C ATOM 339 O CYS A 22 -3.463 7.163 2.496 1.00 0.00 O ATOM 340 CB CYS A 22 -2.176 4.402 2.356 1.00 0.00 C ATOM 341 SG CYS A 22 -2.496 5.253 0.790 1.00 0.00 S ATOM 0 H CYS A 22 -4.582 4.160 2.238 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.701 4.712 4.454 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.122 4.490 2.619 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.392 3.339 2.253 1.00 0.00 H new ATOM 0 HG CYS A 22 -1.368 5.509 0.197 1.00 0.00 H new