USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, 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 -131:sc= -13.2! USER MOD Set 1.2: A 12 CYS SG : rot 173:sc= -2.74! USER MOD Set 1.3: A 17 HIS : no HD1:sc= -17.7! C(o=-40!,f=-60!) USER MOD Set 1.4: A 22 CYS SG : rot 90:sc= -6.21! USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= -0.0717 USER MOD Single : A 21 GLN : amide:sc= -0.542 K(o=-0.54,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 7 -0.993 -6.615 0.177 1.00 0.00 N ATOM 110 CA ILE A 7 -1.194 -5.365 -0.603 1.00 0.00 C ATOM 111 C ILE A 7 -0.160 -4.326 -0.160 1.00 0.00 C ATOM 112 O ILE A 7 -0.252 -3.767 0.914 1.00 0.00 O ATOM 113 CB ILE A 7 -2.611 -4.903 -0.263 1.00 0.00 C ATOM 114 CG1 ILE A 7 -2.947 -3.652 -1.081 1.00 0.00 C ATOM 115 CG2 ILE A 7 -2.701 -4.582 1.230 1.00 0.00 C ATOM 116 CD1 ILE A 7 -4.261 -3.041 -0.582 1.00 0.00 C ATOM 0 HA ILE A 7 -1.073 -5.510 -1.677 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.320 -5.695 -0.503 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.141 -2.923 -0.995 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.033 -3.909 -2.137 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.712 -4.253 1.471 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.462 -5.474 1.809 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.993 -3.790 1.475 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.494 -2.152 -1.168 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.065 -3.769 -0.691 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.159 -2.767 0.468 1.00 0.00 H new ATOM 128 N ARG A 8 0.832 -4.074 -0.972 1.00 0.00 N ATOM 129 CA ARG A 8 1.877 -3.082 -0.582 1.00 0.00 C ATOM 130 C ARG A 8 1.378 -1.654 -0.804 1.00 0.00 C ATOM 131 O ARG A 8 2.051 -0.838 -1.397 1.00 0.00 O ATOM 132 CB ARG A 8 3.068 -3.379 -1.492 1.00 0.00 C ATOM 133 CG ARG A 8 2.685 -3.109 -2.951 1.00 0.00 C ATOM 134 CD ARG A 8 3.915 -3.296 -3.843 1.00 0.00 C ATOM 135 NE ARG A 8 3.371 -3.681 -5.176 1.00 0.00 N ATOM 136 CZ ARG A 8 3.483 -2.865 -6.188 1.00 0.00 C ATOM 137 NH1 ARG A 8 3.100 -1.624 -6.071 1.00 0.00 N ATOM 138 NH2 ARG A 8 3.976 -3.292 -7.319 1.00 0.00 N ATOM 0 H ARG A 8 0.964 -4.510 -1.885 1.00 0.00 H new ATOM 0 HA ARG A 8 2.137 -3.161 0.474 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.918 -2.758 -1.208 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.378 -4.417 -1.374 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.891 -3.788 -3.261 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.297 -2.096 -3.055 1.00 0.00 H new ATOM 0 HD2 ARG A 8 4.500 -2.378 -3.906 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.575 -4.068 -3.448 1.00 0.00 H new ATOM 0 HE ARG A 8 2.911 -4.583 -5.297 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.713 -1.291 -5.188 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.188 -0.986 -6.862 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.273 -4.263 -7.411 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.064 -2.654 -8.110 1.00 0.00 H new ATOM 152 N CYS A 9 0.208 -1.350 -0.319 1.00 0.00 N ATOM 153 CA CYS A 9 -0.347 0.027 -0.482 1.00 0.00 C ATOM 154 C CYS A 9 -0.033 0.594 -1.869 1.00 0.00 C ATOM 155 O CYS A 9 1.041 1.101 -2.120 1.00 0.00 O ATOM 156 CB CYS A 9 0.341 0.858 0.596 1.00 0.00 C ATOM 157 SG CYS A 9 -0.432 2.493 0.675 1.00 0.00 S ATOM 0 H CYS A 9 -0.394 -1.999 0.187 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.433 0.034 -0.387 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.262 0.359 1.562 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.404 0.956 0.373 1.00 0.00 H new ATOM 0 HG CYS A 9 0.489 3.410 0.657 1.00 0.00 H new ATOM 162 N TRP A 10 -0.976 0.524 -2.762 1.00 0.00 N ATOM 163 CA TRP A 10 -0.753 1.064 -4.133 1.00 0.00 C ATOM 164 C TRP A 10 -0.172 2.487 -4.073 1.00 0.00 C ATOM 165 O TRP A 10 0.425 2.958 -5.020 1.00 0.00 O ATOM 166 CB TRP A 10 -2.155 1.099 -4.767 1.00 0.00 C ATOM 167 CG TRP A 10 -2.820 2.392 -4.408 1.00 0.00 C ATOM 168 CD1 TRP A 10 -2.994 2.836 -3.147 1.00 0.00 C ATOM 169 CD2 TRP A 10 -3.359 3.425 -5.282 1.00 0.00 C ATOM 170 NE1 TRP A 10 -3.603 4.070 -3.184 1.00 0.00 N ATOM 171 CE2 TRP A 10 -3.856 4.476 -4.474 1.00 0.00 C ATOM 172 CE3 TRP A 10 -3.470 3.551 -6.677 1.00 0.00 C ATOM 173 CZ2 TRP A 10 -4.437 5.612 -5.028 1.00 0.00 C ATOM 174 CZ3 TRP A 10 -4.057 4.696 -7.239 1.00 0.00 C ATOM 175 CH2 TRP A 10 -4.540 5.722 -6.414 1.00 0.00 C ATOM 0 H TRP A 10 -1.897 0.115 -2.603 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.046 0.458 -4.699 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -2.081 1.002 -5.850 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.750 0.258 -4.411 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.702 2.308 -2.251 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.838 4.617 -2.356 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -3.102 2.764 -7.319 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.805 6.402 -4.390 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -4.137 4.787 -8.312 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.993 6.599 -6.853 1.00 0.00 H new ATOM 186 N ALA A 11 -0.389 3.192 -2.993 1.00 0.00 N ATOM 187 CA ALA A 11 0.106 4.592 -2.928 1.00 0.00 C ATOM 188 C ALA A 11 1.508 4.664 -2.314 1.00 0.00 C ATOM 189 O ALA A 11 2.225 5.624 -2.505 1.00 0.00 O ATOM 190 CB ALA A 11 -0.912 5.324 -2.057 1.00 0.00 C ATOM 0 H ALA A 11 -0.882 2.861 -2.164 1.00 0.00 H new ATOM 0 HA ALA A 11 0.197 5.036 -3.919 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.620 6.370 -1.957 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.897 5.265 -2.520 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.947 4.861 -1.071 1.00 0.00 H new ATOM 196 N CYS A 12 1.908 3.662 -1.579 1.00 0.00 N ATOM 197 CA CYS A 12 3.267 3.696 -0.960 1.00 0.00 C ATOM 198 C CYS A 12 4.113 2.536 -1.484 1.00 0.00 C ATOM 199 O CYS A 12 5.059 2.728 -2.222 1.00 0.00 O ATOM 200 CB CYS A 12 3.039 3.549 0.546 1.00 0.00 C ATOM 201 SG CYS A 12 1.603 4.532 1.050 1.00 0.00 S ATOM 0 H CYS A 12 1.358 2.826 -1.380 1.00 0.00 H new ATOM 0 HA CYS A 12 3.798 4.618 -1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.880 2.501 0.798 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.924 3.877 1.091 1.00 0.00 H new ATOM 0 HG CYS A 12 1.324 4.286 2.296 1.00 0.00 H new ATOM 206 N GLY A 13 3.777 1.330 -1.115 1.00 0.00 N ATOM 207 CA GLY A 13 4.562 0.160 -1.597 1.00 0.00 C ATOM 208 C GLY A 13 4.910 -0.760 -0.425 1.00 0.00 C ATOM 209 O GLY A 13 5.609 -1.742 -0.585 1.00 0.00 O ATOM 0 H GLY A 13 2.994 1.105 -0.501 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.988 -0.390 -2.343 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.475 0.501 -2.085 1.00 0.00 H new ATOM 213 N LYS A 14 4.435 -0.457 0.752 1.00 0.00 N ATOM 214 CA LYS A 14 4.747 -1.326 1.924 1.00 0.00 C ATOM 215 C LYS A 14 3.544 -2.212 2.263 1.00 0.00 C ATOM 216 O LYS A 14 2.405 -1.810 2.129 1.00 0.00 O ATOM 217 CB LYS A 14 5.037 -0.361 3.073 1.00 0.00 C ATOM 218 CG LYS A 14 3.763 0.402 3.432 1.00 0.00 C ATOM 219 CD LYS A 14 4.054 1.902 3.428 1.00 0.00 C ATOM 220 CE LYS A 14 3.782 2.479 4.819 1.00 0.00 C ATOM 221 NZ LYS A 14 5.067 3.108 5.231 1.00 0.00 N ATOM 0 H LYS A 14 3.846 0.351 0.953 1.00 0.00 H new ATOM 0 HA LYS A 14 5.588 -1.991 1.728 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.401 -0.911 3.941 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.823 0.337 2.786 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.974 0.171 2.717 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.404 0.092 4.414 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.091 2.081 3.145 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.430 2.402 2.687 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.975 3.211 4.792 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.482 1.699 5.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.961 3.527 6.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.815 2.386 5.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.324 3.851 4.550 1.00 0.00 H new ATOM 235 N GLU A 15 3.790 -3.416 2.706 1.00 0.00 N ATOM 236 CA GLU A 15 2.664 -4.330 3.060 1.00 0.00 C ATOM 237 C GLU A 15 2.136 -3.998 4.457 1.00 0.00 C ATOM 238 O GLU A 15 2.896 -3.809 5.387 1.00 0.00 O ATOM 239 CB GLU A 15 3.272 -5.732 3.045 1.00 0.00 C ATOM 240 CG GLU A 15 3.870 -6.020 1.666 1.00 0.00 C ATOM 241 CD GLU A 15 5.187 -6.783 1.830 1.00 0.00 C ATOM 242 OE1 GLU A 15 5.527 -7.104 2.957 1.00 0.00 O ATOM 243 OE2 GLU A 15 5.834 -7.030 0.826 1.00 0.00 O ATOM 0 H GLU A 15 4.723 -3.807 2.838 1.00 0.00 H new ATOM 0 HA GLU A 15 1.826 -4.239 2.369 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.044 -5.812 3.811 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.508 -6.473 3.283 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.170 -6.605 1.069 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.042 -5.086 1.130 1.00 0.00 H new ATOM 250 N GLY A 16 0.843 -3.927 4.616 1.00 0.00 N ATOM 251 CA GLY A 16 0.277 -3.608 5.957 1.00 0.00 C ATOM 252 C GLY A 16 -1.083 -2.931 5.791 1.00 0.00 C ATOM 253 O GLY A 16 -2.091 -3.419 6.261 1.00 0.00 O ATOM 0 H GLY A 16 0.155 -4.076 3.877 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.171 -4.520 6.545 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.956 -2.954 6.503 1.00 0.00 H new ATOM 257 N HIS A 17 -1.119 -1.809 5.126 1.00 0.00 N ATOM 258 CA HIS A 17 -2.417 -1.103 4.932 1.00 0.00 C ATOM 259 C HIS A 17 -2.822 -1.143 3.455 1.00 0.00 C ATOM 260 O HIS A 17 -2.110 -1.669 2.623 1.00 0.00 O ATOM 261 CB HIS A 17 -2.156 0.333 5.389 1.00 0.00 C ATOM 262 CG HIS A 17 -1.216 1.005 4.430 1.00 0.00 C ATOM 263 ND1 HIS A 17 0.150 0.769 4.443 1.00 0.00 N ATOM 264 CD2 HIS A 17 -1.428 1.911 3.419 1.00 0.00 C ATOM 265 CE1 HIS A 17 0.701 1.515 3.468 1.00 0.00 C ATOM 266 NE2 HIS A 17 -0.216 2.231 2.815 1.00 0.00 N ATOM 0 H HIS A 17 -0.308 -1.352 4.710 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.231 -1.563 5.492 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -3.095 0.885 5.441 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -1.730 0.334 6.392 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.389 2.314 3.136 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.757 1.532 3.242 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -0.062 2.875 2.039 1.00 0.00 H new ATOM 274 N SER A 18 -3.962 -0.600 3.124 1.00 0.00 N ATOM 275 CA SER A 18 -4.410 -0.617 1.702 1.00 0.00 C ATOM 276 C SER A 18 -4.789 0.793 1.241 1.00 0.00 C ATOM 277 O SER A 18 -5.079 1.659 2.041 1.00 0.00 O ATOM 278 CB SER A 18 -5.639 -1.527 1.688 1.00 0.00 C ATOM 279 OG SER A 18 -5.395 -2.656 2.515 1.00 0.00 O ATOM 0 H SER A 18 -4.602 -0.146 3.776 1.00 0.00 H new ATOM 0 HA SER A 18 -3.627 -0.969 1.031 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.513 -0.982 2.045 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.857 -1.848 0.669 1.00 0.00 H new ATOM 0 HG SER A 18 -6.181 -3.241 2.510 1.00 0.00 H new ATOM 285 N ALA A 19 -4.794 1.027 -0.043 1.00 0.00 N ATOM 286 CA ALA A 19 -5.159 2.381 -0.549 1.00 0.00 C ATOM 287 C ALA A 19 -6.401 2.895 0.176 1.00 0.00 C ATOM 288 O ALA A 19 -6.449 4.021 0.628 1.00 0.00 O ATOM 289 CB ALA A 19 -5.455 2.183 -2.032 1.00 0.00 C ATOM 0 H ALA A 19 -4.562 0.342 -0.762 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.366 3.111 -0.384 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.733 3.138 -2.478 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.568 1.793 -2.531 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.277 1.476 -2.148 1.00 0.00 H new ATOM 295 N ARG A 20 -7.409 2.076 0.295 1.00 0.00 N ATOM 296 CA ARG A 20 -8.644 2.519 0.997 1.00 0.00 C ATOM 297 C ARG A 20 -8.270 3.259 2.283 1.00 0.00 C ATOM 298 O ARG A 20 -9.016 4.083 2.776 1.00 0.00 O ATOM 299 CB ARG A 20 -9.408 1.233 1.318 1.00 0.00 C ATOM 300 CG ARG A 20 -10.775 1.265 0.630 1.00 0.00 C ATOM 301 CD ARG A 20 -11.247 -0.164 0.359 1.00 0.00 C ATOM 302 NE ARG A 20 -11.719 -0.147 -1.054 1.00 0.00 N ATOM 303 CZ ARG A 20 -12.843 -0.728 -1.377 1.00 0.00 C ATOM 304 NH1 ARG A 20 -13.979 -0.137 -1.130 1.00 0.00 N ATOM 305 NH2 ARG A 20 -12.829 -1.903 -1.947 1.00 0.00 N ATOM 0 H ARG A 20 -7.430 1.121 -0.063 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.243 3.201 0.394 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.840 0.366 0.981 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.534 1.132 2.396 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.498 1.784 1.259 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.710 1.821 -0.305 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -10.438 -0.881 0.497 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.048 -0.452 1.040 1.00 0.00 H new ATOM 0 HE ARG A 20 -11.163 0.319 -1.771 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.990 0.780 -0.684 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -14.856 -0.592 -1.383 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -11.941 -2.366 -2.139 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.706 -2.358 -2.200 1.00 0.00 H new ATOM 319 N GLN A 21 -7.121 2.968 2.835 1.00 0.00 N ATOM 320 CA GLN A 21 -6.709 3.653 4.091 1.00 0.00 C ATOM 321 C GLN A 21 -5.278 4.196 3.978 1.00 0.00 C ATOM 322 O GLN A 21 -4.671 4.551 4.969 1.00 0.00 O ATOM 323 CB GLN A 21 -6.778 2.572 5.171 1.00 0.00 C ATOM 324 CG GLN A 21 -8.118 2.655 5.906 1.00 0.00 C ATOM 325 CD GLN A 21 -8.854 1.319 5.776 1.00 0.00 C ATOM 326 OE1 GLN A 21 -9.209 0.912 4.689 1.00 0.00 O ATOM 327 NE2 GLN A 21 -9.097 0.614 6.849 1.00 0.00 N ATOM 0 H GLN A 21 -6.454 2.288 2.470 1.00 0.00 H new ATOM 0 HA GLN A 21 -7.350 4.506 4.313 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -6.661 1.587 4.720 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.957 2.698 5.877 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.954 2.892 6.957 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.725 3.459 5.489 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -8.799 0.956 7.762 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -9.585 -0.278 6.773 1.00 0.00 H new ATOM 336 N CYS A 22 -4.724 4.258 2.791 1.00 0.00 N ATOM 337 CA CYS A 22 -3.333 4.777 2.654 1.00 0.00 C ATOM 338 C CYS A 22 -3.227 6.203 3.200 1.00 0.00 C ATOM 339 O CYS A 22 -3.198 7.163 2.454 1.00 0.00 O ATOM 340 CB CYS A 22 -3.046 4.767 1.154 1.00 0.00 C ATOM 341 SG CYS A 22 -1.449 5.560 0.851 1.00 0.00 S ATOM 0 H CYS A 22 -5.173 3.974 1.920 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.622 4.170 3.215 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.034 3.743 0.780 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.835 5.293 0.617 1.00 0.00 H new ATOM 0 HG CYS A 22 -0.505 4.667 0.897 1.00 0.00 H new