USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=4 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 164:sc= -7.4! USER MOD Set 1.2: A 17 HIS : no HE2:sc= -5.74! C(o=-13!,f=-20!) USER MOD Single : A 14 LYS NZ :NH3+ -154:sc= 1.1 (180deg=0.327) 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 -1.302 -6.659 0.680 1.00 0.00 N ATOM 110 CA ILE A 7 -1.727 -5.482 -0.113 1.00 0.00 C ATOM 111 C ILE A 7 -0.774 -4.329 0.221 1.00 0.00 C ATOM 112 O ILE A 7 -0.906 -3.642 1.213 1.00 0.00 O ATOM 113 CB ILE A 7 -3.184 -5.209 0.308 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.925 -4.522 -0.840 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.243 -4.314 1.548 1.00 0.00 C ATOM 116 CD1 ILE A 7 -5.362 -4.220 -0.409 1.00 0.00 C ATOM 0 HA ILE A 7 -1.688 -5.624 -1.193 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.654 -6.163 0.546 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.415 -3.599 -1.116 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.925 -5.162 -1.722 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.284 -4.139 1.821 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.728 -4.803 2.375 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.759 -3.361 1.332 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.892 -3.730 -1.226 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.869 -5.151 -0.154 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -5.351 -3.563 0.461 1.00 0.00 H new ATOM 128 N ARG A 8 0.229 -4.143 -0.590 1.00 0.00 N ATOM 129 CA ARG A 8 1.223 -3.073 -0.307 1.00 0.00 C ATOM 130 C ARG A 8 0.684 -1.702 -0.717 1.00 0.00 C ATOM 131 O ARG A 8 1.379 -0.923 -1.336 1.00 0.00 O ATOM 132 CB ARG A 8 2.456 -3.441 -1.137 1.00 0.00 C ATOM 133 CG ARG A 8 2.059 -3.637 -2.604 1.00 0.00 C ATOM 134 CD ARG A 8 3.316 -3.641 -3.480 1.00 0.00 C ATOM 135 NE ARG A 8 3.029 -4.636 -4.551 1.00 0.00 N ATOM 136 CZ ARG A 8 3.948 -4.939 -5.427 1.00 0.00 C ATOM 137 NH1 ARG A 8 4.166 -4.152 -6.446 1.00 0.00 N ATOM 138 NH2 ARG A 8 4.649 -6.031 -5.285 1.00 0.00 N ATOM 0 H ARG A 8 0.403 -4.686 -1.436 1.00 0.00 H new ATOM 0 HA ARG A 8 1.452 -3.006 0.757 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.207 -2.655 -1.057 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.907 -4.354 -0.748 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.518 -4.576 -2.723 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.386 -2.839 -2.919 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.510 -2.653 -3.899 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.198 -3.922 -2.905 1.00 0.00 H new ATOM 0 HE ARG A 8 2.113 -5.081 -4.600 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.618 -3.299 -6.558 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.885 -4.390 -7.130 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.478 -6.647 -4.490 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.367 -6.268 -5.969 1.00 0.00 H new ATOM 152 N CYS A 9 -0.548 -1.411 -0.356 1.00 0.00 N ATOM 153 CA CYS A 9 -1.172 -0.089 -0.698 1.00 0.00 C ATOM 154 C CYS A 9 -0.504 0.539 -1.913 1.00 0.00 C ATOM 155 O CYS A 9 0.406 1.334 -1.797 1.00 0.00 O ATOM 156 CB CYS A 9 -0.984 0.787 0.544 1.00 0.00 C ATOM 157 SG CYS A 9 0.690 0.579 1.203 1.00 0.00 S ATOM 0 H CYS A 9 -1.154 -2.042 0.168 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.225 -0.201 -0.957 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.156 1.833 0.291 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.718 0.518 1.303 1.00 0.00 H new ATOM 0 HG CYS A 9 0.954 1.546 2.031 1.00 0.00 H new ATOM 162 N TRP A 10 -0.956 0.178 -3.076 1.00 0.00 N ATOM 163 CA TRP A 10 -0.367 0.740 -4.319 1.00 0.00 C ATOM 164 C TRP A 10 -0.068 2.232 -4.127 1.00 0.00 C ATOM 165 O TRP A 10 0.834 2.782 -4.726 1.00 0.00 O ATOM 166 CB TRP A 10 -1.451 0.525 -5.383 1.00 0.00 C ATOM 167 CG TRP A 10 -2.518 1.566 -5.230 1.00 0.00 C ATOM 168 CD1 TRP A 10 -2.356 2.873 -5.514 1.00 0.00 C ATOM 169 CD2 TRP A 10 -3.887 1.418 -4.755 1.00 0.00 C ATOM 170 NE1 TRP A 10 -3.531 3.542 -5.250 1.00 0.00 N ATOM 171 CE2 TRP A 10 -4.507 2.691 -4.782 1.00 0.00 C ATOM 172 CE3 TRP A 10 -4.644 0.322 -4.310 1.00 0.00 C ATOM 173 CZ2 TRP A 10 -5.828 2.870 -4.382 1.00 0.00 C ATOM 174 CZ3 TRP A 10 -5.977 0.499 -3.903 1.00 0.00 C ATOM 175 CH2 TRP A 10 -6.565 1.771 -3.940 1.00 0.00 C ATOM 0 H TRP A 10 -1.715 -0.488 -3.221 1.00 0.00 H new ATOM 0 HA TRP A 10 0.575 0.268 -4.597 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.013 0.582 -6.380 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.883 -0.471 -5.281 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.449 3.324 -5.889 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.662 4.545 -5.385 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.199 -0.662 -4.281 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.279 3.851 -4.413 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -6.551 -0.349 -3.560 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.590 1.900 -3.626 1.00 0.00 H new ATOM 186 N ALA A 11 -0.840 2.890 -3.301 1.00 0.00 N ATOM 187 CA ALA A 11 -0.631 4.348 -3.072 1.00 0.00 C ATOM 188 C ALA A 11 0.681 4.598 -2.319 1.00 0.00 C ATOM 189 O ALA A 11 1.094 5.726 -2.135 1.00 0.00 O ATOM 190 CB ALA A 11 -1.835 4.779 -2.231 1.00 0.00 C ATOM 0 H ALA A 11 -1.609 2.477 -2.774 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.556 4.908 -4.004 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.764 5.845 -2.014 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.754 4.582 -2.783 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.846 4.218 -1.297 1.00 0.00 H new ATOM 196 N CYS A 12 1.344 3.559 -1.891 1.00 0.00 N ATOM 197 CA CYS A 12 2.633 3.747 -1.161 1.00 0.00 C ATOM 198 C CYS A 12 3.635 2.661 -1.570 1.00 0.00 C ATOM 199 O CYS A 12 4.580 2.918 -2.289 1.00 0.00 O ATOM 200 CB CYS A 12 2.280 3.625 0.323 1.00 0.00 C ATOM 201 SG CYS A 12 0.901 4.733 0.708 1.00 0.00 S ATOM 0 H CYS A 12 1.051 2.590 -2.014 1.00 0.00 H new ATOM 0 HA CYS A 12 3.096 4.708 -1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.011 2.596 0.560 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.145 3.878 0.936 1.00 0.00 H new ATOM 206 N GLY A 13 3.436 1.449 -1.124 1.00 0.00 N ATOM 207 CA GLY A 13 4.380 0.356 -1.496 1.00 0.00 C ATOM 208 C GLY A 13 4.869 -0.359 -0.234 1.00 0.00 C ATOM 209 O GLY A 13 6.034 -0.682 -0.106 1.00 0.00 O ATOM 0 H GLY A 13 2.663 1.170 -0.520 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.885 -0.354 -2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.228 0.766 -2.044 1.00 0.00 H new ATOM 213 N LYS A 14 3.992 -0.614 0.699 1.00 0.00 N ATOM 214 CA LYS A 14 4.414 -1.314 1.946 1.00 0.00 C ATOM 215 C LYS A 14 3.319 -2.278 2.410 1.00 0.00 C ATOM 216 O LYS A 14 2.144 -1.980 2.338 1.00 0.00 O ATOM 217 CB LYS A 14 4.631 -0.204 2.973 1.00 0.00 C ATOM 218 CG LYS A 14 5.523 -0.725 4.103 1.00 0.00 C ATOM 219 CD LYS A 14 4.683 -0.931 5.364 1.00 0.00 C ATOM 220 CE LYS A 14 5.203 -2.148 6.133 1.00 0.00 C ATOM 221 NZ LYS A 14 4.249 -2.324 7.263 1.00 0.00 N ATOM 0 H LYS A 14 3.003 -0.368 0.652 1.00 0.00 H new ATOM 0 HA LYS A 14 5.315 -1.910 1.800 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.095 0.661 2.498 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.673 0.128 3.374 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.991 -1.664 3.808 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.328 -0.017 4.301 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.730 -0.043 5.994 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.636 -1.077 5.096 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.231 -3.034 5.498 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.218 -1.983 6.495 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.729 -2.804 8.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.911 -1.393 7.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.440 -2.898 6.949 1.00 0.00 H new ATOM 235 N GLU A 15 3.701 -3.431 2.887 1.00 0.00 N ATOM 236 CA GLU A 15 2.695 -4.429 3.356 1.00 0.00 C ATOM 237 C GLU A 15 2.173 -4.040 4.743 1.00 0.00 C ATOM 238 O GLU A 15 2.935 -3.808 5.661 1.00 0.00 O ATOM 239 CB GLU A 15 3.470 -5.751 3.418 1.00 0.00 C ATOM 240 CG GLU A 15 2.784 -6.717 4.388 1.00 0.00 C ATOM 241 CD GLU A 15 3.307 -6.468 5.805 1.00 0.00 C ATOM 242 OE1 GLU A 15 4.513 -6.487 5.982 1.00 0.00 O ATOM 243 OE2 GLU A 15 2.490 -6.263 6.687 1.00 0.00 O ATOM 0 H GLU A 15 4.673 -3.727 2.973 1.00 0.00 H new ATOM 0 HA GLU A 15 1.826 -4.492 2.701 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.524 -6.197 2.425 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.495 -5.566 3.740 1.00 0.00 H new ATOM 0 HG2 GLU A 15 1.704 -6.576 4.357 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.979 -7.748 4.092 1.00 0.00 H new ATOM 250 N GLY A 16 0.879 -3.971 4.901 1.00 0.00 N ATOM 251 CA GLY A 16 0.307 -3.600 6.224 1.00 0.00 C ATOM 252 C GLY A 16 -1.019 -2.865 6.020 1.00 0.00 C ATOM 253 O GLY A 16 -1.827 -2.762 6.923 1.00 0.00 O ATOM 0 H GLY A 16 0.193 -4.156 4.169 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.150 -4.494 6.828 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.006 -2.966 6.769 1.00 0.00 H new ATOM 257 N HIS A 17 -1.250 -2.350 4.843 1.00 0.00 N ATOM 258 CA HIS A 17 -2.526 -1.620 4.589 1.00 0.00 C ATOM 259 C HIS A 17 -2.728 -1.409 3.085 1.00 0.00 C ATOM 260 O HIS A 17 -1.908 -1.795 2.277 1.00 0.00 O ATOM 261 CB HIS A 17 -2.360 -0.277 5.300 1.00 0.00 C ATOM 262 CG HIS A 17 -1.233 0.489 4.665 1.00 0.00 C ATOM 263 ND1 HIS A 17 0.095 0.197 4.925 1.00 0.00 N ATOM 264 CD2 HIS A 17 -1.220 1.533 3.772 1.00 0.00 C ATOM 265 CE1 HIS A 17 0.847 1.047 4.202 1.00 0.00 C ATOM 266 NE2 HIS A 17 0.094 1.883 3.482 1.00 0.00 N ATOM 0 H HIS A 17 -0.613 -2.403 4.048 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.395 -2.170 4.951 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -3.285 0.297 5.237 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -2.155 -0.436 6.359 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.441 -0.530 5.551 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.097 2.009 3.358 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.927 1.053 4.204 1.00 0.00 H new ATOM 274 N SER A 18 -3.819 -0.799 2.706 1.00 0.00 N ATOM 275 CA SER A 18 -4.082 -0.559 1.256 1.00 0.00 C ATOM 276 C SER A 18 -4.323 0.932 1.006 1.00 0.00 C ATOM 277 O SER A 18 -4.721 1.661 1.892 1.00 0.00 O ATOM 278 CB SER A 18 -5.342 -1.365 0.948 1.00 0.00 C ATOM 279 OG SER A 18 -6.425 -0.852 1.712 1.00 0.00 O ATOM 0 H SER A 18 -4.541 -0.456 3.339 1.00 0.00 H new ATOM 0 HA SER A 18 -3.244 -0.856 0.626 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.573 -1.308 -0.116 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.182 -2.417 1.184 1.00 0.00 H new ATOM 0 HG SER A 18 -7.236 -1.366 1.516 1.00 0.00 H new ATOM 285 N ALA A 19 -4.088 1.394 -0.194 1.00 0.00 N ATOM 286 CA ALA A 19 -4.307 2.838 -0.489 1.00 0.00 C ATOM 287 C ALA A 19 -5.652 3.290 0.081 1.00 0.00 C ATOM 288 O ALA A 19 -5.769 4.356 0.651 1.00 0.00 O ATOM 289 CB ALA A 19 -4.311 2.937 -2.010 1.00 0.00 C ATOM 0 H ALA A 19 -3.755 0.835 -0.979 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.541 3.472 -0.044 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.468 3.974 -2.307 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.355 2.589 -2.400 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.114 2.319 -2.413 1.00 0.00 H new ATOM 295 N ARG A 20 -6.667 2.483 -0.064 1.00 0.00 N ATOM 296 CA ARG A 20 -7.998 2.868 0.479 1.00 0.00 C ATOM 297 C ARG A 20 -7.836 3.412 1.900 1.00 0.00 C ATOM 298 O ARG A 20 -8.645 4.182 2.377 1.00 0.00 O ATOM 299 CB ARG A 20 -8.814 1.573 0.483 1.00 0.00 C ATOM 300 CG ARG A 20 -10.292 1.896 0.245 1.00 0.00 C ATOM 301 CD ARG A 20 -10.809 1.083 -0.944 1.00 0.00 C ATOM 302 NE ARG A 20 -12.291 1.080 -0.791 1.00 0.00 N ATOM 303 CZ ARG A 20 -13.031 0.391 -1.617 1.00 0.00 C ATOM 304 NH1 ARG A 20 -12.914 -0.908 -1.668 1.00 0.00 N ATOM 305 NH2 ARG A 20 -13.890 1.000 -2.388 1.00 0.00 N ATOM 0 H ARG A 20 -6.632 1.578 -0.533 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.483 3.647 -0.110 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.449 0.899 -0.292 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.693 1.058 1.436 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.874 1.665 1.137 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.415 2.962 0.051 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.510 1.534 -1.890 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.409 0.069 -0.933 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.727 1.616 -0.041 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.245 -1.384 -1.063 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.492 -1.447 -2.313 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.984 2.015 -2.345 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.468 0.461 -3.033 1.00 0.00 H new ATOM 319 N GLN A 21 -6.792 3.015 2.579 1.00 0.00 N ATOM 320 CA GLN A 21 -6.575 3.508 3.969 1.00 0.00 C ATOM 321 C GLN A 21 -5.136 4.015 4.133 1.00 0.00 C ATOM 322 O GLN A 21 -4.744 4.451 5.197 1.00 0.00 O ATOM 323 CB GLN A 21 -6.816 2.293 4.871 1.00 0.00 C ATOM 324 CG GLN A 21 -8.064 1.541 4.405 1.00 0.00 C ATOM 325 CD GLN A 21 -8.968 1.252 5.606 1.00 0.00 C ATOM 326 OE1 GLN A 21 -9.583 2.149 6.148 1.00 0.00 O ATOM 327 NE2 GLN A 21 -9.076 0.028 6.047 1.00 0.00 N ATOM 0 H GLN A 21 -6.081 2.371 2.231 1.00 0.00 H new ATOM 0 HA GLN A 21 -7.238 4.337 4.217 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.950 1.631 4.844 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -6.939 2.615 5.905 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -8.603 2.133 3.666 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -7.778 0.608 3.919 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -8.560 -0.725 5.592 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -9.676 -0.175 6.846 1.00 0.00 H new ATOM 336 N CYS A 22 -4.343 3.960 3.094 1.00 0.00 N ATOM 337 CA CYS A 22 -2.934 4.439 3.210 1.00 0.00 C ATOM 338 C CYS A 22 -2.905 5.899 3.670 1.00 0.00 C ATOM 339 O CYS A 22 -3.312 6.793 2.956 1.00 0.00 O ATOM 340 CB CYS A 22 -2.350 4.308 1.805 1.00 0.00 C ATOM 341 SG CYS A 22 -0.641 4.909 1.802 1.00 0.00 S ATOM 0 H CYS A 22 -4.609 3.606 2.175 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.365 3.865 3.941 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.381 3.267 1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.949 4.880 1.096 1.00 0.00 H new