USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 87 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 7 CYS SG : rot -175:sc= -3.57! USER MOD Set 1.2: A 10 CYS SG : rot -71:sc= 0.0858 USER MOD Set 1.3: A 15 HIS : no HE2:sc= -5.05! C(o=-8.3!,f=-8.7!) USER MOD Set 1.4: A 20 CYS SG : rot -82:sc= 0.27 USER MOD Single : A 13 MET CE :methyl -161:sc= -0.208 (180deg=-0.78) USER MOD Single : A 18 SER OG : rot 180:sc= 0.00644 USER MOD Single : A 19 GLN : amide:sc=-0.00119 K(o=-0.0012,f=-0.94) USER MOD ----------------------------------------------------------------- ATOM 85 N CYS A 7 2.933 -2.664 -1.476 1.00 0.27 N ATOM 86 CA CYS A 7 1.747 -3.194 -0.843 1.00 0.20 C ATOM 87 C CYS A 7 1.331 -4.511 -1.495 1.00 0.16 C ATOM 88 O CYS A 7 0.640 -4.524 -2.513 1.00 0.18 O ATOM 89 CB CYS A 7 0.632 -2.162 -0.961 1.00 0.19 C ATOM 90 SG CYS A 7 -0.549 -2.177 0.395 1.00 0.25 S ATOM 0 HA CYS A 7 1.952 -3.397 0.208 1.00 0.20 H new ATOM 0 HB2 CYS A 7 1.079 -1.170 -1.025 1.00 0.19 H new ATOM 0 HB3 CYS A 7 0.095 -2.331 -1.895 1.00 0.19 H new ATOM 0 HG CYS A 7 -1.505 -1.331 0.147 1.00 0.25 H new ATOM 95 N PHE A 8 1.724 -5.615 -0.874 1.00 0.17 N ATOM 96 CA PHE A 8 1.471 -6.946 -1.418 1.00 0.19 C ATOM 97 C PHE A 8 0.004 -7.353 -1.276 1.00 0.20 C ATOM 98 O PHE A 8 -0.398 -8.423 -1.728 1.00 0.32 O ATOM 99 CB PHE A 8 2.373 -7.976 -0.729 1.00 0.23 C ATOM 100 CG PHE A 8 2.349 -7.913 0.778 1.00 0.28 C ATOM 101 CD1 PHE A 8 1.295 -8.459 1.497 1.00 0.33 C ATOM 102 CD2 PHE A 8 3.385 -7.307 1.477 1.00 0.36 C ATOM 103 CE1 PHE A 8 1.274 -8.402 2.877 1.00 0.42 C ATOM 104 CE2 PHE A 8 3.368 -7.248 2.857 1.00 0.45 C ATOM 105 CZ PHE A 8 2.312 -7.796 3.558 1.00 0.47 C ATOM 0 H PHE A 8 2.224 -5.616 0.015 1.00 0.17 H new ATOM 0 HA PHE A 8 1.701 -6.915 -2.483 1.00 0.19 H new ATOM 0 HB2 PHE A 8 2.071 -8.975 -1.044 1.00 0.23 H new ATOM 0 HB3 PHE A 8 3.398 -7.830 -1.071 1.00 0.23 H new ATOM 0 HD1 PHE A 8 0.481 -8.935 0.971 1.00 0.33 H new ATOM 0 HD2 PHE A 8 4.214 -6.877 0.935 1.00 0.36 H new ATOM 0 HE1 PHE A 8 0.447 -8.831 3.423 1.00 0.42 H new ATOM 0 HE2 PHE A 8 4.180 -6.773 3.387 1.00 0.45 H new ATOM 0 HZ PHE A 8 2.298 -7.751 4.637 1.00 0.47 H new ATOM 115 N ARG A 9 -0.791 -6.499 -0.651 1.00 0.18 N ATOM 116 CA ARG A 9 -2.204 -6.791 -0.442 1.00 0.23 C ATOM 117 C ARG A 9 -3.045 -6.349 -1.630 1.00 0.32 C ATOM 118 O ARG A 9 -3.972 -7.047 -2.034 1.00 0.83 O ATOM 119 CB ARG A 9 -2.708 -6.121 0.835 1.00 0.33 C ATOM 120 CG ARG A 9 -2.310 -6.855 2.104 1.00 0.58 C ATOM 121 CD ARG A 9 -3.074 -8.158 2.259 1.00 1.27 C ATOM 122 NE ARG A 9 -4.519 -7.941 2.336 1.00 1.70 N ATOM 123 CZ ARG A 9 -5.373 -8.787 2.907 1.00 2.64 C ATOM 124 NH1 ARG A 9 -4.932 -9.907 3.469 1.00 3.38 N ATOM 125 NH2 ARG A 9 -6.669 -8.512 2.917 1.00 3.24 N ATOM 0 H ARG A 9 -0.485 -5.600 -0.280 1.00 0.18 H new ATOM 0 HA ARG A 9 -2.304 -7.871 -0.339 1.00 0.23 H new ATOM 0 HB2 ARG A 9 -2.322 -5.103 0.878 1.00 0.33 H new ATOM 0 HB3 ARG A 9 -3.795 -6.048 0.793 1.00 0.33 H new ATOM 0 HG2 ARG A 9 -1.240 -7.060 2.086 1.00 0.58 H new ATOM 0 HG3 ARG A 9 -2.498 -6.217 2.968 1.00 0.58 H new ATOM 0 HD2 ARG A 9 -2.850 -8.812 1.416 1.00 1.27 H new ATOM 0 HD3 ARG A 9 -2.736 -8.671 3.159 1.00 1.27 H new ATOM 0 HE ARG A 9 -4.896 -7.087 1.926 1.00 1.70 H new ATOM 0 HH11 ARG A 9 -3.935 -10.122 3.464 1.00 3.38 H new ATOM 0 HH12 ARG A 9 -5.591 -10.552 3.905 1.00 3.38 H new ATOM 0 HH21 ARG A 9 -7.011 -7.653 2.487 1.00 3.24 H new ATOM 0 HH22 ARG A 9 -7.324 -9.160 3.354 1.00 3.24 H new ATOM 139 N CYS A 10 -2.720 -5.196 -2.193 1.00 0.20 N ATOM 140 CA CYS A 10 -3.493 -4.662 -3.305 1.00 0.17 C ATOM 141 C CYS A 10 -2.673 -4.664 -4.592 1.00 0.16 C ATOM 142 O CYS A 10 -3.218 -4.548 -5.689 1.00 0.23 O ATOM 143 CB CYS A 10 -3.966 -3.248 -2.977 1.00 0.21 C ATOM 144 SG CYS A 10 -2.622 -2.084 -2.666 1.00 0.16 S ATOM 0 H CYS A 10 -1.933 -4.616 -1.902 1.00 0.20 H new ATOM 0 HA CYS A 10 -4.362 -5.301 -3.460 1.00 0.17 H new ATOM 0 HB2 CYS A 10 -4.572 -2.877 -3.804 1.00 0.21 H new ATOM 0 HB3 CYS A 10 -4.612 -3.285 -2.100 1.00 0.21 H new ATOM 0 HG CYS A 10 -2.059 -2.365 -1.529 1.00 0.16 H new ATOM 149 N GLY A 11 -1.360 -4.799 -4.453 1.00 0.14 N ATOM 150 CA GLY A 11 -0.489 -4.804 -5.612 1.00 0.19 C ATOM 151 C GLY A 11 0.093 -3.436 -5.912 1.00 0.19 C ATOM 152 O GLY A 11 0.921 -3.293 -6.812 1.00 0.25 O ATOM 0 H GLY A 11 -0.883 -4.905 -3.558 1.00 0.14 H new ATOM 0 HA2 GLY A 11 0.323 -5.512 -5.448 1.00 0.19 H new ATOM 0 HA3 GLY A 11 -1.047 -5.155 -6.480 1.00 0.19 H new ATOM 156 N GLY A 12 -0.337 -2.430 -5.161 1.00 0.16 N ATOM 157 CA GLY A 12 0.169 -1.086 -5.362 1.00 0.17 C ATOM 158 C GLY A 12 1.451 -0.853 -4.600 1.00 0.16 C ATOM 159 O GLY A 12 1.912 -1.733 -3.873 1.00 0.38 O ATOM 0 H GLY A 12 -1.028 -2.521 -4.416 1.00 0.16 H new ATOM 0 HA2 GLY A 12 0.342 -0.917 -6.425 1.00 0.17 H new ATOM 0 HA3 GLY A 12 -0.581 -0.363 -5.042 1.00 0.17 H new ATOM 163 N MET A 13 2.036 0.319 -4.756 1.00 0.18 N ATOM 164 CA MET A 13 3.246 0.654 -4.027 1.00 0.20 C ATOM 165 C MET A 13 3.126 2.041 -3.415 1.00 0.22 C ATOM 166 O MET A 13 2.620 2.970 -4.046 1.00 0.42 O ATOM 167 CB MET A 13 4.479 0.567 -4.939 1.00 0.32 C ATOM 168 CG MET A 13 4.567 1.651 -6.007 1.00 1.26 C ATOM 169 SD MET A 13 6.034 1.489 -7.046 1.00 1.77 S ATOM 170 CE MET A 13 7.342 1.637 -5.829 1.00 2.87 C ATOM 0 H MET A 13 1.696 1.053 -5.378 1.00 0.18 H new ATOM 0 HA MET A 13 3.373 -0.071 -3.223 1.00 0.20 H new ATOM 0 HB2 MET A 13 5.375 0.614 -4.320 1.00 0.32 H new ATOM 0 HB3 MET A 13 4.482 -0.406 -5.429 1.00 0.32 H new ATOM 0 HG2 MET A 13 3.676 1.610 -6.634 1.00 1.26 H new ATOM 0 HG3 MET A 13 4.574 2.629 -5.526 1.00 1.26 H new ATOM 0 HE1 MET A 13 8.276 1.894 -6.328 1.00 2.87 H new ATOM 0 HE2 MET A 13 7.086 2.418 -5.113 1.00 2.87 H new ATOM 0 HE3 MET A 13 7.460 0.689 -5.304 1.00 2.87 H new ATOM 180 N GLY A 14 3.582 2.169 -2.180 1.00 0.17 N ATOM 181 CA GLY A 14 3.521 3.443 -1.501 1.00 0.21 C ATOM 182 C GLY A 14 2.941 3.321 -0.110 1.00 0.19 C ATOM 183 O GLY A 14 3.518 3.829 0.853 1.00 0.34 O ATOM 0 H GLY A 14 3.994 1.411 -1.635 1.00 0.17 H new ATOM 0 HA2 GLY A 14 4.523 3.868 -1.439 1.00 0.21 H new ATOM 0 HA3 GLY A 14 2.916 4.136 -2.086 1.00 0.21 H new ATOM 187 N HIS A 15 1.814 2.626 0.007 1.00 0.14 N ATOM 188 CA HIS A 15 1.131 2.511 1.290 1.00 0.16 C ATOM 189 C HIS A 15 1.329 1.133 1.902 1.00 0.20 C ATOM 190 O HIS A 15 1.797 0.203 1.240 1.00 0.22 O ATOM 191 CB HIS A 15 -0.368 2.845 1.172 1.00 0.15 C ATOM 192 CG HIS A 15 -1.223 1.865 0.406 1.00 0.13 C ATOM 193 ND1 HIS A 15 -1.165 1.670 -0.956 1.00 0.14 N ATOM 194 CD2 HIS A 15 -2.256 1.101 0.846 1.00 0.13 C ATOM 195 CE1 HIS A 15 -2.149 0.815 -1.293 1.00 0.14 C ATOM 196 NE2 HIS A 15 -2.844 0.441 -0.233 1.00 0.14 N ATOM 0 H HIS A 15 1.358 2.138 -0.764 1.00 0.14 H new ATOM 0 HA HIS A 15 1.582 3.246 1.957 1.00 0.16 H new ATOM 0 HB2 HIS A 15 -0.776 2.938 2.178 1.00 0.15 H new ATOM 0 HB3 HIS A 15 -0.463 3.822 0.698 1.00 0.15 H new ATOM 0 HD1 HIS A 15 -0.495 2.097 -1.596 1.00 0.14 H new ATOM 0 HD2 HIS A 15 -2.574 1.017 1.875 1.00 0.13 H new ATOM 0 HE1 HIS A 15 -2.345 0.478 -2.300 1.00 0.14 H new ATOM 204 N TRP A 16 0.979 1.022 3.175 1.00 0.27 N ATOM 205 CA TRP A 16 1.157 -0.211 3.923 1.00 0.36 C ATOM 206 C TRP A 16 0.020 -1.185 3.647 1.00 0.25 C ATOM 207 O TRP A 16 -1.127 -0.787 3.428 1.00 0.21 O ATOM 208 CB TRP A 16 1.238 0.089 5.419 1.00 0.54 C ATOM 209 CG TRP A 16 2.411 0.950 5.789 1.00 1.00 C ATOM 210 CD1 TRP A 16 2.413 2.308 5.944 1.00 1.48 C ATOM 211 CD2 TRP A 16 3.755 0.514 6.043 1.00 1.43 C ATOM 212 NE1 TRP A 16 3.669 2.743 6.280 1.00 1.93 N ATOM 213 CE2 TRP A 16 4.512 1.663 6.349 1.00 1.88 C ATOM 214 CE3 TRP A 16 4.394 -0.733 6.046 1.00 1.77 C ATOM 215 CZ2 TRP A 16 5.872 1.599 6.650 1.00 2.39 C ATOM 216 CZ3 TRP A 16 5.742 -0.791 6.345 1.00 2.34 C ATOM 217 CH2 TRP A 16 6.467 0.368 6.645 1.00 2.56 C ATOM 0 H TRP A 16 0.565 1.782 3.716 1.00 0.27 H new ATOM 0 HA TRP A 16 2.089 -0.674 3.600 1.00 0.36 H new ATOM 0 HB2 TRP A 16 0.319 0.584 5.734 1.00 0.54 H new ATOM 0 HB3 TRP A 16 1.298 -0.851 5.968 1.00 0.54 H new ATOM 0 HD1 TRP A 16 1.550 2.946 5.820 1.00 1.48 H new ATOM 0 HE1 TRP A 16 3.934 3.713 6.451 1.00 1.93 H new ATOM 0 HE3 TRP A 16 3.843 -1.633 5.819 1.00 1.77 H new ATOM 0 HZ2 TRP A 16 6.436 2.491 6.879 1.00 2.39 H new ATOM 0 HZ3 TRP A 16 6.245 -1.747 6.347 1.00 2.34 H new ATOM 0 HH2 TRP A 16 7.519 0.288 6.877 1.00 2.56 H new ATOM 228 N ALA A 17 0.375 -2.464 3.668 1.00 0.32 N ATOM 229 CA ALA A 17 -0.514 -3.563 3.307 1.00 0.43 C ATOM 230 C ALA A 17 -1.845 -3.556 4.058 1.00 0.43 C ATOM 231 O ALA A 17 -2.845 -4.049 3.543 1.00 0.59 O ATOM 232 CB ALA A 17 0.206 -4.880 3.535 1.00 0.56 C ATOM 0 H ALA A 17 1.308 -2.773 3.942 1.00 0.32 H new ATOM 0 HA ALA A 17 -0.766 -3.433 2.254 1.00 0.43 H new ATOM 0 HB1 ALA A 17 -0.453 -5.706 3.267 1.00 0.56 H new ATOM 0 HB2 ALA A 17 1.103 -4.916 2.917 1.00 0.56 H new ATOM 0 HB3 ALA A 17 0.486 -4.965 4.585 1.00 0.56 H new ATOM 238 N SER A 18 -1.866 -3.012 5.265 1.00 0.41 N ATOM 239 CA SER A 18 -3.083 -3.002 6.064 1.00 0.54 C ATOM 240 C SER A 18 -3.799 -1.654 5.979 1.00 0.47 C ATOM 241 O SER A 18 -4.734 -1.387 6.738 1.00 0.59 O ATOM 242 CB SER A 18 -2.745 -3.346 7.517 1.00 0.72 C ATOM 243 OG SER A 18 -1.645 -2.577 7.977 1.00 1.47 O ATOM 0 H SER A 18 -1.060 -2.574 5.711 1.00 0.41 H new ATOM 0 HA SER A 18 -3.764 -3.754 5.665 1.00 0.54 H new ATOM 0 HB2 SER A 18 -3.613 -3.161 8.150 1.00 0.72 H new ATOM 0 HB3 SER A 18 -2.511 -4.407 7.599 1.00 0.72 H new ATOM 0 HG SER A 18 -1.448 -2.812 8.908 1.00 1.47 H new ATOM 249 N GLN A 19 -3.371 -0.811 5.043 1.00 0.35 N ATOM 250 CA GLN A 19 -3.949 0.518 4.893 1.00 0.32 C ATOM 251 C GLN A 19 -4.440 0.748 3.470 1.00 0.25 C ATOM 252 O GLN A 19 -4.449 1.883 2.989 1.00 0.29 O ATOM 253 CB GLN A 19 -2.927 1.596 5.255 1.00 0.38 C ATOM 254 CG GLN A 19 -2.400 1.497 6.676 1.00 0.53 C ATOM 255 CD GLN A 19 -1.488 2.654 7.036 1.00 1.46 C ATOM 256 OE1 GLN A 19 -1.639 3.762 6.522 1.00 2.15 O ATOM 257 NE2 GLN A 19 -0.532 2.406 7.917 1.00 2.28 N ATOM 0 H GLN A 19 -2.627 -1.026 4.379 1.00 0.35 H new ATOM 0 HA GLN A 19 -4.798 0.582 5.573 1.00 0.32 H new ATOM 0 HB2 GLN A 19 -2.088 1.533 4.562 1.00 0.38 H new ATOM 0 HB3 GLN A 19 -3.383 2.576 5.115 1.00 0.38 H new ATOM 0 HG2 GLN A 19 -3.239 1.470 7.371 1.00 0.53 H new ATOM 0 HG3 GLN A 19 -1.857 0.559 6.795 1.00 0.53 H new ATOM 0 HE21 GLN A 19 -0.440 1.474 8.321 1.00 2.28 H new ATOM 0 HE22 GLN A 19 0.112 3.147 8.192 1.00 2.28 H new ATOM 266 N CYS A 20 -4.840 -0.325 2.798 1.00 0.28 N ATOM 267 CA CYS A 20 -5.355 -0.222 1.439 1.00 0.34 C ATOM 268 C CYS A 20 -6.603 0.656 1.408 1.00 0.49 C ATOM 269 O CYS A 20 -7.416 0.624 2.337 1.00 0.56 O ATOM 270 CB CYS A 20 -5.670 -1.615 0.890 1.00 0.49 C ATOM 271 SG CYS A 20 -4.222 -2.676 0.685 1.00 0.34 S ATOM 0 H CYS A 20 -4.818 -1.274 3.171 1.00 0.28 H new ATOM 0 HA CYS A 20 -4.594 0.239 0.810 1.00 0.34 H new ATOM 0 HB2 CYS A 20 -6.375 -2.107 1.561 1.00 0.49 H new ATOM 0 HB3 CYS A 20 -6.168 -1.509 -0.074 1.00 0.49 H new ATOM 0 HG CYS A 20 -3.636 -2.398 -0.442 1.00 0.34 H new