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 17 HIS : no HD1:sc= -8.6! C(o=-9.5!,f=-20!) USER MOD Set 1.2: A 22 CYS SG : rot 143:sc= -0.926! USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= -1.51 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 7 -1.277 -7.093 0.227 1.00 0.00 N ATOM 110 CA ILE A 7 -1.549 -5.791 -0.437 1.00 0.00 C ATOM 111 C ILE A 7 -0.655 -4.703 0.167 1.00 0.00 C ATOM 112 O ILE A 7 -0.904 -4.183 1.236 1.00 0.00 O ATOM 113 CB ILE A 7 -3.035 -5.515 -0.165 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.543 -4.442 -1.133 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.234 -5.036 1.272 1.00 0.00 C ATOM 116 CD1 ILE A 7 -4.921 -3.947 -0.677 1.00 0.00 C ATOM 0 HA ILE A 7 -1.338 -5.806 -1.506 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.595 -6.439 -0.311 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.840 -3.609 -1.170 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.608 -4.849 -2.142 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.292 -4.845 1.449 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.884 -5.803 1.963 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.668 -4.118 1.431 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.280 -3.184 -1.367 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.621 -4.782 -0.663 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.842 -3.523 0.324 1.00 0.00 H new ATOM 128 N ARG A 8 0.402 -4.358 -0.511 1.00 0.00 N ATOM 129 CA ARG A 8 1.311 -3.308 0.027 1.00 0.00 C ATOM 130 C ARG A 8 0.768 -1.924 -0.311 1.00 0.00 C ATOM 131 O ARG A 8 1.493 -1.068 -0.778 1.00 0.00 O ATOM 132 CB ARG A 8 2.659 -3.545 -0.659 1.00 0.00 C ATOM 133 CG ARG A 8 2.454 -3.658 -2.171 1.00 0.00 C ATOM 134 CD ARG A 8 2.798 -5.078 -2.625 1.00 0.00 C ATOM 135 NE ARG A 8 1.690 -5.470 -3.539 1.00 0.00 N ATOM 136 CZ ARG A 8 1.761 -5.183 -4.809 1.00 0.00 C ATOM 137 NH1 ARG A 8 2.568 -4.244 -5.222 1.00 0.00 N ATOM 138 NH2 ARG A 8 1.024 -5.832 -5.668 1.00 0.00 N ATOM 0 H ARG A 8 0.676 -4.755 -1.410 1.00 0.00 H new ATOM 0 HA ARG A 8 1.401 -3.358 1.112 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.341 -2.725 -0.435 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.118 -4.456 -0.275 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.421 -3.422 -2.428 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.084 -2.936 -2.690 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.760 -5.107 -3.136 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.868 -5.758 -1.776 1.00 0.00 H new ATOM 0 HE ARG A 8 0.876 -5.963 -3.172 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.143 -3.735 -4.551 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.623 -4.020 -6.215 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.391 -6.565 -5.346 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.080 -5.607 -6.661 1.00 0.00 H new ATOM 152 N CYS A 9 -0.506 -1.707 -0.072 1.00 0.00 N ATOM 153 CA CYS A 9 -1.132 -0.380 -0.373 1.00 0.00 C ATOM 154 C CYS A 9 -0.434 0.287 -1.559 1.00 0.00 C ATOM 155 O CYS A 9 0.456 1.095 -1.390 1.00 0.00 O ATOM 156 CB CYS A 9 -0.949 0.457 0.895 1.00 0.00 C ATOM 157 SG CYS A 9 0.810 0.571 1.305 1.00 0.00 S ATOM 0 H CYS A 9 -1.143 -2.400 0.322 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.183 -0.483 -0.642 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.363 1.454 0.746 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.496 0.005 1.722 1.00 0.00 H new ATOM 162 N TRP A 10 -0.815 -0.056 -2.758 1.00 0.00 N ATOM 163 CA TRP A 10 -0.144 0.558 -3.940 1.00 0.00 C ATOM 164 C TRP A 10 -0.047 2.080 -3.776 1.00 0.00 C ATOM 165 O TRP A 10 0.775 2.723 -4.398 1.00 0.00 O ATOM 166 CB TRP A 10 -0.997 0.188 -5.152 1.00 0.00 C ATOM 167 CG TRP A 10 -2.357 0.763 -4.998 1.00 0.00 C ATOM 168 CD1 TRP A 10 -3.345 0.206 -4.273 1.00 0.00 C ATOM 169 CD2 TRP A 10 -2.898 1.990 -5.567 1.00 0.00 C ATOM 170 NE1 TRP A 10 -4.461 1.009 -4.354 1.00 0.00 N ATOM 171 CE2 TRP A 10 -4.239 2.122 -5.142 1.00 0.00 C ATOM 172 CE3 TRP A 10 -2.363 2.989 -6.401 1.00 0.00 C ATOM 173 CZ2 TRP A 10 -5.025 3.209 -5.528 1.00 0.00 C ATOM 174 CZ3 TRP A 10 -3.151 4.083 -6.794 1.00 0.00 C ATOM 175 CH2 TRP A 10 -4.480 4.193 -6.358 1.00 0.00 C ATOM 0 H TRP A 10 -1.553 -0.727 -2.971 1.00 0.00 H new ATOM 0 HA TRP A 10 0.877 0.193 -4.054 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.533 0.564 -6.064 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.058 -0.896 -5.249 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.274 -0.718 -3.719 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.345 0.806 -3.888 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.341 2.914 -6.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.047 3.289 -5.188 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.732 4.844 -7.435 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.081 5.037 -6.663 1.00 0.00 H new ATOM 186 N ALA A 11 -0.864 2.664 -2.939 1.00 0.00 N ATOM 187 CA ALA A 11 -0.789 4.141 -2.743 1.00 0.00 C ATOM 188 C ALA A 11 0.587 4.522 -2.191 1.00 0.00 C ATOM 189 O ALA A 11 1.008 5.659 -2.273 1.00 0.00 O ATOM 190 CB ALA A 11 -1.881 4.469 -1.725 1.00 0.00 C ATOM 0 H ALA A 11 -1.575 2.186 -2.386 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.929 4.689 -3.675 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.886 5.541 -1.530 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.850 4.167 -2.121 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.686 3.932 -0.796 1.00 0.00 H new ATOM 196 N CYS A 12 1.290 3.575 -1.631 1.00 0.00 N ATOM 197 CA CYS A 12 2.641 3.876 -1.073 1.00 0.00 C ATOM 198 C CYS A 12 3.614 2.742 -1.412 1.00 0.00 C ATOM 199 O CYS A 12 4.747 2.974 -1.785 1.00 0.00 O ATOM 200 CB CYS A 12 2.438 3.977 0.442 1.00 0.00 C ATOM 201 SG CYS A 12 1.417 2.595 1.019 1.00 0.00 S ATOM 0 H CYS A 12 0.988 2.606 -1.535 1.00 0.00 H new ATOM 0 HA CYS A 12 3.063 4.793 -1.485 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.403 3.965 0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.959 4.924 0.692 1.00 0.00 H new ATOM 206 N GLY A 13 3.181 1.516 -1.288 1.00 0.00 N ATOM 207 CA GLY A 13 4.081 0.371 -1.605 1.00 0.00 C ATOM 208 C GLY A 13 4.484 -0.342 -0.313 1.00 0.00 C ATOM 209 O GLY A 13 5.310 -1.234 -0.317 1.00 0.00 O ATOM 0 H GLY A 13 2.243 1.259 -0.981 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.576 -0.326 -2.274 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.969 0.728 -2.127 1.00 0.00 H new ATOM 213 N LYS A 14 3.912 0.044 0.794 1.00 0.00 N ATOM 214 CA LYS A 14 4.266 -0.615 2.086 1.00 0.00 C ATOM 215 C LYS A 14 3.336 -1.804 2.354 1.00 0.00 C ATOM 216 O LYS A 14 2.144 -1.739 2.132 1.00 0.00 O ATOM 217 CB LYS A 14 4.077 0.468 3.149 1.00 0.00 C ATOM 218 CG LYS A 14 5.418 1.157 3.418 1.00 0.00 C ATOM 219 CD LYS A 14 5.775 1.030 4.901 1.00 0.00 C ATOM 220 CE LYS A 14 4.658 1.633 5.754 1.00 0.00 C ATOM 221 NZ LYS A 14 5.322 2.686 6.572 1.00 0.00 N ATOM 0 H LYS A 14 3.215 0.786 0.861 1.00 0.00 H new ATOM 0 HA LYS A 14 5.283 -1.008 2.081 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.341 1.199 2.813 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.691 0.027 4.068 1.00 0.00 H new ATOM 0 HG2 LYS A 14 6.199 0.706 2.806 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.360 2.208 3.137 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.919 -0.019 5.162 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.716 1.541 5.103 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.870 2.056 5.131 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.193 0.877 6.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.618 3.145 7.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.062 2.253 7.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.750 3.396 5.943 1.00 0.00 H new ATOM 235 N GLU A 15 3.880 -2.891 2.829 1.00 0.00 N ATOM 236 CA GLU A 15 3.043 -4.095 3.115 1.00 0.00 C ATOM 237 C GLU A 15 2.327 -3.944 4.461 1.00 0.00 C ATOM 238 O GLU A 15 2.941 -3.635 5.464 1.00 0.00 O ATOM 239 CB GLU A 15 4.040 -5.252 3.171 1.00 0.00 C ATOM 240 CG GLU A 15 3.384 -6.457 3.844 1.00 0.00 C ATOM 241 CD GLU A 15 4.017 -6.681 5.218 1.00 0.00 C ATOM 242 OE1 GLU A 15 3.967 -5.768 6.026 1.00 0.00 O ATOM 243 OE2 GLU A 15 4.543 -7.758 5.439 1.00 0.00 O ATOM 0 H GLU A 15 4.874 -2.999 3.033 1.00 0.00 H new ATOM 0 HA GLU A 15 2.269 -4.248 2.363 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.364 -5.516 2.164 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.930 -4.953 3.724 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.312 -6.290 3.949 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.509 -7.345 3.225 1.00 0.00 H new ATOM 250 N GLY A 16 1.040 -4.173 4.502 1.00 0.00 N ATOM 251 CA GLY A 16 0.319 -4.051 5.803 1.00 0.00 C ATOM 252 C GLY A 16 -1.061 -3.422 5.595 1.00 0.00 C ATOM 253 O GLY A 16 -2.058 -3.933 6.065 1.00 0.00 O ATOM 0 H GLY A 16 0.464 -4.436 3.702 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.211 -5.035 6.259 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.903 -3.442 6.493 1.00 0.00 H new ATOM 257 N HIS A 17 -1.132 -2.316 4.907 1.00 0.00 N ATOM 258 CA HIS A 17 -2.456 -1.665 4.690 1.00 0.00 C ATOM 259 C HIS A 17 -2.759 -1.540 3.198 1.00 0.00 C ATOM 260 O HIS A 17 -1.975 -1.932 2.356 1.00 0.00 O ATOM 261 CB HIS A 17 -2.327 -0.274 5.323 1.00 0.00 C ATOM 262 CG HIS A 17 -1.149 0.453 4.726 1.00 0.00 C ATOM 263 ND1 HIS A 17 0.156 0.168 5.096 1.00 0.00 N ATOM 264 CD2 HIS A 17 -1.062 1.457 3.788 1.00 0.00 C ATOM 265 CE1 HIS A 17 0.965 0.982 4.391 1.00 0.00 C ATOM 266 NE2 HIS A 17 0.274 1.787 3.580 1.00 0.00 N ATOM 0 H HIS A 17 -0.336 -1.836 4.487 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.268 -2.245 5.129 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -3.240 0.297 5.157 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -2.200 -0.366 6.402 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.902 1.918 3.290 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.042 0.983 4.472 1.00 0.00 H new ATOM 0 HE2 HIS A 17 0.646 2.493 2.944 1.00 0.00 H new ATOM 274 N SER A 18 -3.893 -0.988 2.869 1.00 0.00 N ATOM 275 CA SER A 18 -4.262 -0.818 1.438 1.00 0.00 C ATOM 276 C SER A 18 -4.206 0.665 1.077 1.00 0.00 C ATOM 277 O SER A 18 -3.987 1.509 1.921 1.00 0.00 O ATOM 278 CB SER A 18 -5.690 -1.346 1.329 1.00 0.00 C ATOM 279 OG SER A 18 -6.038 -1.474 -0.044 1.00 0.00 O ATOM 0 H SER A 18 -4.585 -0.645 3.536 1.00 0.00 H new ATOM 0 HA SER A 18 -3.589 -1.346 0.762 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.773 -2.311 1.829 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.381 -0.667 1.830 1.00 0.00 H new ATOM 0 HG SER A 18 -6.954 -1.815 -0.119 1.00 0.00 H new ATOM 285 N ALA A 19 -4.396 0.990 -0.167 1.00 0.00 N ATOM 286 CA ALA A 19 -4.348 2.422 -0.575 1.00 0.00 C ATOM 287 C ALA A 19 -5.493 3.205 0.071 1.00 0.00 C ATOM 288 O ALA A 19 -5.288 4.245 0.666 1.00 0.00 O ATOM 289 CB ALA A 19 -4.506 2.402 -2.091 1.00 0.00 C ATOM 0 H ALA A 19 -4.583 0.329 -0.921 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.423 2.906 -0.263 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.481 3.423 -2.473 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.692 1.829 -2.534 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.458 1.940 -2.351 1.00 0.00 H new ATOM 295 N ARG A 20 -6.699 2.720 -0.041 1.00 0.00 N ATOM 296 CA ARG A 20 -7.855 3.443 0.565 1.00 0.00 C ATOM 297 C ARG A 20 -7.492 3.961 1.960 1.00 0.00 C ATOM 298 O ARG A 20 -7.718 5.110 2.284 1.00 0.00 O ATOM 299 CB ARG A 20 -8.972 2.403 0.652 1.00 0.00 C ATOM 300 CG ARG A 20 -10.331 3.106 0.614 1.00 0.00 C ATOM 301 CD ARG A 20 -11.361 2.268 1.374 1.00 0.00 C ATOM 302 NE ARG A 20 -10.945 2.349 2.801 1.00 0.00 N ATOM 303 CZ ARG A 20 -11.694 1.821 3.732 1.00 0.00 C ATOM 304 NH1 ARG A 20 -12.898 1.407 3.445 1.00 0.00 N ATOM 305 NH2 ARG A 20 -11.234 1.703 4.948 1.00 0.00 N ATOM 0 H ARG A 20 -6.935 1.854 -0.526 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.150 4.311 -0.025 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.892 1.699 -0.176 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.875 1.826 1.572 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.252 4.097 1.061 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.651 3.246 -0.418 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -12.369 2.659 1.234 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.367 1.236 1.023 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.074 2.817 3.052 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.254 1.496 2.493 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -13.482 0.995 4.172 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.291 2.023 5.170 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -11.817 1.291 5.676 1.00 0.00 H new ATOM 319 N GLN A 21 -6.937 3.121 2.791 1.00 0.00 N ATOM 320 CA GLN A 21 -6.567 3.567 4.165 1.00 0.00 C ATOM 321 C GLN A 21 -5.158 4.171 4.173 1.00 0.00 C ATOM 322 O GLN A 21 -4.654 4.573 5.202 1.00 0.00 O ATOM 323 CB GLN A 21 -6.610 2.298 5.020 1.00 0.00 C ATOM 324 CG GLN A 21 -6.976 2.664 6.460 1.00 0.00 C ATOM 325 CD GLN A 21 -6.431 1.599 7.415 1.00 0.00 C ATOM 326 OE1 GLN A 21 -5.452 1.824 8.098 1.00 0.00 O ATOM 327 NE2 GLN A 21 -7.027 0.441 7.491 1.00 0.00 N ATOM 0 H GLN A 21 -6.724 2.146 2.578 1.00 0.00 H new ATOM 0 HA GLN A 21 -7.241 4.337 4.540 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.341 1.598 4.615 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.642 1.798 4.996 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -6.563 3.640 6.714 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.059 2.739 6.563 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -7.849 0.252 6.918 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.671 -0.275 8.124 1.00 0.00 H new ATOM 336 N CYS A 22 -4.515 4.232 3.038 1.00 0.00 N ATOM 337 CA CYS A 22 -3.139 4.802 2.997 1.00 0.00 C ATOM 338 C CYS A 22 -3.180 6.311 2.737 1.00 0.00 C ATOM 339 O CYS A 22 -3.929 6.792 1.910 1.00 0.00 O ATOM 340 CB CYS A 22 -2.445 4.090 1.835 1.00 0.00 C ATOM 341 SG CYS A 22 -0.687 4.520 1.829 1.00 0.00 S ATOM 0 H CYS A 22 -4.882 3.913 2.141 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.618 4.658 3.944 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.566 3.011 1.931 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.905 4.380 0.890 1.00 0.00 H new ATOM 0 HG CYS A 22 0.012 3.482 1.477 1.00 0.00 H new