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 177:sc= -9.71! USER MOD Set 1.2: A 12 CYS SG : rot 120:sc= -0.339! USER MOD Set 1.3: A 17 HIS : no HD1:sc= -10.6! C(o=-29!,f=-53!) USER MOD Set 1.4: A 22 CYS SG : rot 75:sc= -8.74! USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= -0.328 USER MOD Single : A 21 GLN : amide:sc= -0.937 K(o=-0.94,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 7 -1.295 -6.953 0.897 1.00 0.00 N ATOM 110 CA ILE A 7 -1.599 -5.824 -0.017 1.00 0.00 C ATOM 111 C ILE A 7 -0.756 -4.605 0.379 1.00 0.00 C ATOM 112 O ILE A 7 -1.105 -3.838 1.254 1.00 0.00 O ATOM 113 CB ILE A 7 -3.107 -5.568 0.131 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.606 -4.801 -1.098 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.394 -4.750 1.394 1.00 0.00 C ATOM 116 CD1 ILE A 7 -5.010 -4.253 -0.833 1.00 0.00 C ATOM 0 HA ILE A 7 -1.356 -6.039 -1.058 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.623 -6.525 0.212 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.924 -3.983 -1.329 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -3.621 -5.459 -1.967 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.467 -4.579 1.481 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -3.041 -5.296 2.269 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.878 -3.792 1.332 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -5.360 -3.709 -1.710 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -5.690 -5.079 -0.624 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.982 -3.580 0.024 1.00 0.00 H new ATOM 128 N ARG A 8 0.377 -4.429 -0.245 1.00 0.00 N ATOM 129 CA ARG A 8 1.240 -3.273 0.122 1.00 0.00 C ATOM 130 C ARG A 8 0.666 -1.978 -0.459 1.00 0.00 C ATOM 131 O ARG A 8 1.304 -1.305 -1.242 1.00 0.00 O ATOM 132 CB ARG A 8 2.608 -3.578 -0.493 1.00 0.00 C ATOM 133 CG ARG A 8 2.450 -3.866 -1.990 1.00 0.00 C ATOM 134 CD ARG A 8 3.655 -3.305 -2.749 1.00 0.00 C ATOM 135 NE ARG A 8 4.462 -4.500 -3.128 1.00 0.00 N ATOM 136 CZ ARG A 8 5.008 -4.571 -4.311 1.00 0.00 C ATOM 137 NH1 ARG A 8 6.142 -3.971 -4.543 1.00 0.00 N ATOM 138 NH2 ARG A 8 4.420 -5.246 -5.260 1.00 0.00 N ATOM 0 H ARG A 8 0.739 -5.030 -0.986 1.00 0.00 H new ATOM 0 HA ARG A 8 1.304 -3.136 1.202 1.00 0.00 H new ATOM 0 HB2 ARG A 8 3.280 -2.733 -0.345 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.059 -4.436 0.006 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.369 -4.940 -2.158 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.530 -3.415 -2.363 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.341 -2.745 -3.630 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.231 -2.621 -2.125 1.00 0.00 H new ATOM 0 HE ARG A 8 4.587 -5.262 -2.462 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.603 -3.446 -3.800 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.569 -4.027 -5.468 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.534 -5.718 -5.077 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.846 -5.302 -6.185 1.00 0.00 H new ATOM 152 N CYS A 9 -0.540 -1.643 -0.048 1.00 0.00 N ATOM 153 CA CYS A 9 -1.234 -0.394 -0.516 1.00 0.00 C ATOM 154 C CYS A 9 -0.531 0.234 -1.719 1.00 0.00 C ATOM 155 O CYS A 9 0.449 0.939 -1.579 1.00 0.00 O ATOM 156 CB CYS A 9 -1.192 0.552 0.684 1.00 0.00 C ATOM 157 SG CYS A 9 0.476 0.577 1.387 1.00 0.00 S ATOM 0 H CYS A 9 -1.086 -2.199 0.610 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.250 -0.607 -0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.482 1.557 0.377 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.910 0.229 1.438 1.00 0.00 H new ATOM 0 HG CYS A 9 0.522 1.432 2.365 1.00 0.00 H new ATOM 162 N TRP A 10 -1.017 -0.017 -2.901 1.00 0.00 N ATOM 163 CA TRP A 10 -0.364 0.565 -4.104 1.00 0.00 C ATOM 164 C TRP A 10 -0.108 2.063 -3.904 1.00 0.00 C ATOM 165 O TRP A 10 0.748 2.641 -4.544 1.00 0.00 O ATOM 166 CB TRP A 10 -1.336 0.322 -5.259 1.00 0.00 C ATOM 167 CG TRP A 10 -2.600 1.066 -5.012 1.00 0.00 C ATOM 168 CD1 TRP A 10 -3.558 0.683 -4.143 1.00 0.00 C ATOM 169 CD2 TRP A 10 -3.064 2.305 -5.620 1.00 0.00 C ATOM 170 NE1 TRP A 10 -4.580 1.606 -4.176 1.00 0.00 N ATOM 171 CE2 TRP A 10 -4.324 2.626 -5.069 1.00 0.00 C ATOM 172 CE3 TRP A 10 -2.518 3.173 -6.583 1.00 0.00 C ATOM 173 CZ2 TRP A 10 -5.024 3.769 -5.461 1.00 0.00 C ATOM 174 CZ3 TRP A 10 -3.219 4.323 -6.981 1.00 0.00 C ATOM 175 CH2 TRP A 10 -4.468 4.621 -6.419 1.00 0.00 C ATOM 0 H TRP A 10 -1.835 -0.598 -3.086 1.00 0.00 H new ATOM 0 HA TRP A 10 0.606 0.109 -4.301 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.889 0.647 -6.198 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -1.542 -0.744 -5.356 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -3.529 -0.201 -3.524 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -5.425 1.543 -3.608 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.554 2.954 -7.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -5.987 3.993 -5.027 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.793 4.981 -7.724 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.001 5.509 -6.726 1.00 0.00 H new ATOM 186 N ALA A 11 -0.828 2.699 -3.015 1.00 0.00 N ATOM 187 CA ALA A 11 -0.595 4.155 -2.786 1.00 0.00 C ATOM 188 C ALA A 11 0.736 4.359 -2.060 1.00 0.00 C ATOM 189 O ALA A 11 1.487 5.265 -2.359 1.00 0.00 O ATOM 190 CB ALA A 11 -1.757 4.618 -1.908 1.00 0.00 C ATOM 0 H ALA A 11 -1.560 2.277 -2.443 1.00 0.00 H new ATOM 0 HA ALA A 11 -0.547 4.717 -3.719 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.652 5.682 -1.698 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.699 4.442 -2.428 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.750 4.061 -0.971 1.00 0.00 H new ATOM 196 N CYS A 12 1.030 3.518 -1.107 1.00 0.00 N ATOM 197 CA CYS A 12 2.311 3.656 -0.355 1.00 0.00 C ATOM 198 C CYS A 12 3.382 2.748 -0.967 1.00 0.00 C ATOM 199 O CYS A 12 4.370 3.211 -1.505 1.00 0.00 O ATOM 200 CB CYS A 12 1.980 3.201 1.066 1.00 0.00 C ATOM 201 SG CYS A 12 2.471 4.478 2.247 1.00 0.00 S ATOM 0 H CYS A 12 0.438 2.740 -0.816 1.00 0.00 H new ATOM 0 HA CYS A 12 2.700 4.674 -0.382 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.912 3.002 1.155 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.498 2.268 1.289 1.00 0.00 H new ATOM 0 HG CYS A 12 1.428 4.877 2.913 1.00 0.00 H new ATOM 206 N GLY A 13 3.196 1.459 -0.886 1.00 0.00 N ATOM 207 CA GLY A 13 4.200 0.520 -1.461 1.00 0.00 C ATOM 208 C GLY A 13 4.688 -0.443 -0.376 1.00 0.00 C ATOM 209 O GLY A 13 5.387 -1.399 -0.650 1.00 0.00 O ATOM 0 H GLY A 13 2.390 1.015 -0.445 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.758 -0.040 -2.285 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.042 1.079 -1.870 1.00 0.00 H new ATOM 213 N LYS A 14 4.327 -0.200 0.855 1.00 0.00 N ATOM 214 CA LYS A 14 4.773 -1.102 1.958 1.00 0.00 C ATOM 215 C LYS A 14 3.680 -2.123 2.285 1.00 0.00 C ATOM 216 O LYS A 14 2.505 -1.835 2.196 1.00 0.00 O ATOM 217 CB LYS A 14 5.018 -0.181 3.152 1.00 0.00 C ATOM 218 CG LYS A 14 6.263 0.667 2.895 1.00 0.00 C ATOM 219 CD LYS A 14 6.258 1.874 3.833 1.00 0.00 C ATOM 220 CE LYS A 14 7.048 1.538 5.099 1.00 0.00 C ATOM 221 NZ LYS A 14 6.185 1.994 6.225 1.00 0.00 N ATOM 0 H LYS A 14 3.743 0.584 1.146 1.00 0.00 H new ATOM 0 HA LYS A 14 5.665 -1.668 1.690 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.153 0.463 3.312 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.148 -0.771 4.059 1.00 0.00 H new ATOM 0 HG2 LYS A 14 7.162 0.071 3.056 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.282 0.999 1.857 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.699 2.737 3.335 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.234 2.143 4.091 1.00 0.00 H new ATOM 0 HE2 LYS A 14 7.251 0.469 5.165 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.012 2.047 5.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.660 1.797 7.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.014 3.016 6.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.277 1.488 6.194 1.00 0.00 H new ATOM 235 N GLU A 15 4.060 -3.316 2.662 1.00 0.00 N ATOM 236 CA GLU A 15 3.043 -4.360 2.989 1.00 0.00 C ATOM 237 C GLU A 15 2.475 -4.135 4.394 1.00 0.00 C ATOM 238 O GLU A 15 3.206 -4.036 5.360 1.00 0.00 O ATOM 239 CB GLU A 15 3.806 -5.684 2.928 1.00 0.00 C ATOM 240 CG GLU A 15 4.578 -5.771 1.611 1.00 0.00 C ATOM 241 CD GLU A 15 3.961 -6.851 0.723 1.00 0.00 C ATOM 242 OE1 GLU A 15 3.615 -7.897 1.250 1.00 0.00 O ATOM 243 OE2 GLU A 15 3.841 -6.617 -0.469 1.00 0.00 O ATOM 0 H GLU A 15 5.031 -3.613 2.758 1.00 0.00 H new ATOM 0 HA GLU A 15 2.198 -4.339 2.301 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.494 -5.758 3.770 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.111 -6.520 3.010 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.554 -4.809 1.100 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.625 -6.002 1.807 1.00 0.00 H new ATOM 250 N GLY A 16 1.175 -4.058 4.516 1.00 0.00 N ATOM 251 CA GLY A 16 0.566 -3.843 5.859 1.00 0.00 C ATOM 252 C GLY A 16 -0.834 -3.238 5.711 1.00 0.00 C ATOM 253 O GLY A 16 -1.708 -3.478 6.520 1.00 0.00 O ATOM 0 H GLY A 16 0.512 -4.135 3.745 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.507 -4.790 6.396 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.197 -3.180 6.451 1.00 0.00 H new ATOM 257 N HIS A 17 -1.054 -2.449 4.694 1.00 0.00 N ATOM 258 CA HIS A 17 -2.402 -1.830 4.515 1.00 0.00 C ATOM 259 C HIS A 17 -2.670 -1.533 3.035 1.00 0.00 C ATOM 260 O HIS A 17 -1.861 -1.821 2.176 1.00 0.00 O ATOM 261 CB HIS A 17 -2.343 -0.529 5.317 1.00 0.00 C ATOM 262 CG HIS A 17 -1.259 0.352 4.756 1.00 0.00 C ATOM 263 ND1 HIS A 17 0.085 0.124 5.008 1.00 0.00 N ATOM 264 CD2 HIS A 17 -1.306 1.460 3.947 1.00 0.00 C ATOM 265 CE1 HIS A 17 0.787 1.073 4.360 1.00 0.00 C ATOM 266 NE2 HIS A 17 -0.013 1.913 3.697 1.00 0.00 N ATOM 0 H HIS A 17 -0.364 -2.206 3.983 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.203 -2.489 4.851 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -3.304 -0.016 5.272 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -2.146 -0.744 6.367 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.209 1.912 3.563 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.864 1.146 4.374 1.00 0.00 H new ATOM 0 HE2 HIS A 17 0.264 2.714 3.130 1.00 0.00 H new ATOM 274 N SER A 18 -3.806 -0.959 2.734 1.00 0.00 N ATOM 275 CA SER A 18 -4.133 -0.639 1.315 1.00 0.00 C ATOM 276 C SER A 18 -4.210 0.877 1.118 1.00 0.00 C ATOM 277 O SER A 18 -4.173 1.637 2.066 1.00 0.00 O ATOM 278 CB SER A 18 -5.496 -1.281 1.069 1.00 0.00 C ATOM 279 OG SER A 18 -5.659 -2.387 1.946 1.00 0.00 O ATOM 0 H SER A 18 -4.522 -0.698 3.412 1.00 0.00 H new ATOM 0 HA SER A 18 -3.377 -1.010 0.623 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.289 -0.552 1.233 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.575 -1.609 0.033 1.00 0.00 H new ATOM 0 HG SER A 18 -6.534 -2.801 1.792 1.00 0.00 H new ATOM 285 N ALA A 19 -4.316 1.323 -0.103 1.00 0.00 N ATOM 286 CA ALA A 19 -4.392 2.793 -0.359 1.00 0.00 C ATOM 287 C ALA A 19 -5.713 3.361 0.163 1.00 0.00 C ATOM 288 O ALA A 19 -5.754 4.441 0.719 1.00 0.00 O ATOM 289 CB ALA A 19 -4.320 2.937 -1.877 1.00 0.00 C ATOM 0 H ALA A 19 -4.353 0.735 -0.936 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.592 3.335 0.145 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.370 3.992 -2.145 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -3.382 2.515 -2.238 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.156 2.407 -2.333 1.00 0.00 H new ATOM 295 N ARG A 20 -6.793 2.648 -0.013 1.00 0.00 N ATOM 296 CA ARG A 20 -8.110 3.154 0.472 1.00 0.00 C ATOM 297 C ARG A 20 -7.950 3.795 1.854 1.00 0.00 C ATOM 298 O ARG A 20 -8.708 4.666 2.235 1.00 0.00 O ATOM 299 CB ARG A 20 -9.009 1.919 0.551 1.00 0.00 C ATOM 300 CG ARG A 20 -10.447 2.351 0.851 1.00 0.00 C ATOM 301 CD ARG A 20 -11.372 1.860 -0.267 1.00 0.00 C ATOM 302 NE ARG A 20 -12.627 1.447 0.422 1.00 0.00 N ATOM 303 CZ ARG A 20 -13.608 2.297 0.558 1.00 0.00 C ATOM 304 NH1 ARG A 20 -14.126 2.870 -0.495 1.00 0.00 N ATOM 305 NH2 ARG A 20 -14.074 2.572 1.746 1.00 0.00 N ATOM 0 H ARG A 20 -6.820 1.737 -0.471 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.528 3.916 -0.186 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.972 1.369 -0.389 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -8.651 1.245 1.329 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.768 1.942 1.809 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -10.502 3.437 0.933 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.563 2.648 -0.995 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -10.927 1.026 -0.809 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.719 0.499 0.788 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -13.764 2.653 -1.424 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -14.893 3.534 -0.389 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -13.671 2.123 2.568 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -14.841 3.236 1.852 1.00 0.00 H new ATOM 319 N GLN A 21 -6.972 3.372 2.609 1.00 0.00 N ATOM 320 CA GLN A 21 -6.772 3.960 3.963 1.00 0.00 C ATOM 321 C GLN A 21 -5.353 4.524 4.105 1.00 0.00 C ATOM 322 O GLN A 21 -4.988 5.043 5.141 1.00 0.00 O ATOM 323 CB GLN A 21 -6.991 2.796 4.932 1.00 0.00 C ATOM 324 CG GLN A 21 -7.773 3.284 6.154 1.00 0.00 C ATOM 325 CD GLN A 21 -6.838 4.063 7.080 1.00 0.00 C ATOM 326 OE1 GLN A 21 -5.691 3.700 7.250 1.00 0.00 O ATOM 327 NE2 GLN A 21 -7.283 5.127 7.692 1.00 0.00 N ATOM 0 H GLN A 21 -6.305 2.646 2.347 1.00 0.00 H new ATOM 0 HA GLN A 21 -7.454 4.789 4.156 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -7.537 1.994 4.435 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -6.031 2.383 5.243 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -8.602 3.918 5.839 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.205 2.436 6.685 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -8.246 5.432 7.550 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.668 5.653 8.313 1.00 0.00 H new ATOM 336 N CYS A 22 -4.546 4.429 3.079 1.00 0.00 N ATOM 337 CA CYS A 22 -3.155 4.964 3.180 1.00 0.00 C ATOM 338 C CYS A 22 -3.091 6.427 2.736 1.00 0.00 C ATOM 339 O CYS A 22 -3.621 6.798 1.707 1.00 0.00 O ATOM 340 CB CYS A 22 -2.317 4.105 2.235 1.00 0.00 C ATOM 341 SG CYS A 22 -0.597 4.110 2.796 1.00 0.00 S ATOM 0 H CYS A 22 -4.788 4.007 2.182 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.796 4.927 4.209 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.702 3.086 2.213 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.382 4.492 1.218 1.00 0.00 H new ATOM 0 HG CYS A 22 -0.482 3.359 3.851 1.00 0.00 H new