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 12 CYS SG : rot 96:sc= -3.77! USER MOD Set 1.2: A 17 HIS : no HD1:sc= -10.4! C(o=-14!,f=-27!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= -1.36 USER MOD Single : A 21 GLN : amide:sc= -0.374 K(o=-0.37,f=-2.7!) USER MOD ----------------------------------------------------------------- ATOM 109 N ILE A 7 -1.261 -6.629 0.101 1.00 0.00 N ATOM 110 CA ILE A 7 -1.502 -5.324 -0.573 1.00 0.00 C ATOM 111 C ILE A 7 -0.482 -4.295 -0.066 1.00 0.00 C ATOM 112 O ILE A 7 -0.654 -3.682 0.969 1.00 0.00 O ATOM 113 CB ILE A 7 -2.939 -4.941 -0.191 1.00 0.00 C ATOM 114 CG1 ILE A 7 -3.407 -3.765 -1.056 1.00 0.00 C ATOM 115 CG2 ILE A 7 -3.006 -4.547 1.287 1.00 0.00 C ATOM 116 CD1 ILE A 7 -2.560 -2.530 -0.751 1.00 0.00 C ATOM 0 HA ILE A 7 -1.387 -5.369 -1.656 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.589 -5.800 -0.360 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.324 -4.023 -2.112 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.458 -3.554 -0.861 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.030 -4.278 1.546 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -2.685 -5.388 1.903 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -2.350 -3.695 1.467 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.896 -1.697 -1.368 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.665 -2.268 0.302 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.514 -2.744 -0.969 1.00 0.00 H new ATOM 128 N ARG A 8 0.594 -4.114 -0.785 1.00 0.00 N ATOM 129 CA ARG A 8 1.634 -3.143 -0.333 1.00 0.00 C ATOM 130 C ARG A 8 1.199 -1.710 -0.634 1.00 0.00 C ATOM 131 O ARG A 8 1.927 -0.942 -1.229 1.00 0.00 O ATOM 132 CB ARG A 8 2.884 -3.493 -1.139 1.00 0.00 C ATOM 133 CG ARG A 8 3.176 -4.988 -1.009 1.00 0.00 C ATOM 134 CD ARG A 8 4.678 -5.230 -1.176 1.00 0.00 C ATOM 135 NE ARG A 8 5.023 -4.624 -2.493 1.00 0.00 N ATOM 136 CZ ARG A 8 4.477 -5.084 -3.585 1.00 0.00 C ATOM 137 NH1 ARG A 8 4.523 -6.361 -3.851 1.00 0.00 N ATOM 138 NH2 ARG A 8 3.887 -4.266 -4.413 1.00 0.00 N ATOM 0 H ARG A 8 0.798 -4.594 -1.662 1.00 0.00 H new ATOM 0 HA ARG A 8 1.805 -3.204 0.742 1.00 0.00 H new ATOM 0 HB2 ARG A 8 2.739 -3.230 -2.187 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.735 -2.913 -0.780 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.844 -5.351 -0.036 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.621 -5.545 -1.764 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.244 -4.767 -0.368 1.00 0.00 H new ATOM 0 HD3 ARG A 8 4.910 -6.295 -1.159 1.00 0.00 H new ATOM 0 HE ARG A 8 5.686 -3.850 -2.541 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.986 -7.000 -3.205 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.096 -6.720 -4.705 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.853 -3.268 -4.206 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.460 -4.625 -5.267 1.00 0.00 H new ATOM 152 N CYS A 9 0.023 -1.343 -0.210 1.00 0.00 N ATOM 153 CA CYS A 9 -0.471 0.045 -0.448 1.00 0.00 C ATOM 154 C CYS A 9 -0.096 0.533 -1.851 1.00 0.00 C ATOM 155 O CYS A 9 1.003 0.993 -2.090 1.00 0.00 O ATOM 156 CB CYS A 9 0.228 0.885 0.616 1.00 0.00 C ATOM 157 SG CYS A 9 -0.295 2.612 0.464 1.00 0.00 S ATOM 0 H CYS A 9 -0.624 -1.949 0.295 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.557 0.109 -0.386 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.014 0.507 1.609 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.309 0.810 0.501 1.00 0.00 H new ATOM 162 N TRP A 10 -1.008 0.443 -2.776 1.00 0.00 N ATOM 163 CA TRP A 10 -0.719 0.907 -4.165 1.00 0.00 C ATOM 164 C TRP A 10 -0.142 2.331 -4.150 1.00 0.00 C ATOM 165 O TRP A 10 0.489 2.765 -5.094 1.00 0.00 O ATOM 166 CB TRP A 10 -2.088 0.899 -4.871 1.00 0.00 C ATOM 167 CG TRP A 10 -2.764 2.217 -4.635 1.00 0.00 C ATOM 168 CD1 TRP A 10 -2.988 2.752 -3.417 1.00 0.00 C ATOM 169 CD2 TRP A 10 -3.267 3.183 -5.603 1.00 0.00 C ATOM 170 NE1 TRP A 10 -3.583 3.985 -3.570 1.00 0.00 N ATOM 171 CE2 TRP A 10 -3.788 4.291 -4.896 1.00 0.00 C ATOM 172 CE3 TRP A 10 -3.325 3.206 -7.006 1.00 0.00 C ATOM 173 CZ2 TRP A 10 -4.343 5.384 -5.553 1.00 0.00 C ATOM 174 CZ3 TRP A 10 -3.888 4.307 -7.673 1.00 0.00 C ATOM 175 CH2 TRP A 10 -4.394 5.393 -6.944 1.00 0.00 C ATOM 0 H TRP A 10 -1.945 0.067 -2.632 1.00 0.00 H new ATOM 0 HA TRP A 10 0.014 0.274 -4.665 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.960 0.727 -5.940 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -2.704 0.085 -4.489 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.741 2.288 -2.474 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -3.840 4.596 -2.795 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -2.935 2.374 -7.574 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -4.731 6.219 -4.989 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.931 4.317 -8.752 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.824 6.237 -7.462 1.00 0.00 H new ATOM 186 N ALA A 11 -0.397 3.075 -3.108 1.00 0.00 N ATOM 187 CA ALA A 11 0.092 4.478 -3.065 1.00 0.00 C ATOM 188 C ALA A 11 1.411 4.578 -2.293 1.00 0.00 C ATOM 189 O ALA A 11 2.066 5.601 -2.303 1.00 0.00 O ATOM 190 CB ALA A 11 -1.017 5.261 -2.360 1.00 0.00 C ATOM 0 H ALA A 11 -0.922 2.771 -2.288 1.00 0.00 H new ATOM 0 HA ALA A 11 0.297 4.869 -4.062 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -0.732 6.311 -2.288 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.942 5.174 -2.930 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.168 4.857 -1.359 1.00 0.00 H new ATOM 196 N CYS A 12 1.809 3.530 -1.628 1.00 0.00 N ATOM 197 CA CYS A 12 3.087 3.580 -0.864 1.00 0.00 C ATOM 198 C CYS A 12 4.030 2.466 -1.327 1.00 0.00 C ATOM 199 O CYS A 12 5.141 2.717 -1.751 1.00 0.00 O ATOM 200 CB CYS A 12 2.686 3.373 0.597 1.00 0.00 C ATOM 201 SG CYS A 12 1.483 4.637 1.080 1.00 0.00 S ATOM 0 H CYS A 12 1.307 2.643 -1.580 1.00 0.00 H new ATOM 0 HA CYS A 12 3.616 4.521 -1.011 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.258 2.379 0.730 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.566 3.430 1.238 1.00 0.00 H new ATOM 0 HG CYS A 12 0.280 4.158 0.965 1.00 0.00 H new ATOM 206 N GLY A 13 3.598 1.239 -1.249 1.00 0.00 N ATOM 207 CA GLY A 13 4.473 0.113 -1.684 1.00 0.00 C ATOM 208 C GLY A 13 4.835 -0.751 -0.472 1.00 0.00 C ATOM 209 O GLY A 13 5.491 -1.766 -0.597 1.00 0.00 O ATOM 0 H GLY A 13 2.678 0.966 -0.903 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.961 -0.490 -2.434 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.378 0.501 -2.151 1.00 0.00 H new ATOM 213 N LYS A 14 4.411 -0.358 0.698 1.00 0.00 N ATOM 214 CA LYS A 14 4.728 -1.157 1.915 1.00 0.00 C ATOM 215 C LYS A 14 3.543 -2.056 2.278 1.00 0.00 C ATOM 216 O LYS A 14 2.400 -1.711 2.060 1.00 0.00 O ATOM 217 CB LYS A 14 4.980 -0.124 3.014 1.00 0.00 C ATOM 218 CG LYS A 14 5.966 -0.695 4.035 1.00 0.00 C ATOM 219 CD LYS A 14 5.657 -0.123 5.419 1.00 0.00 C ATOM 220 CE LYS A 14 4.255 -0.559 5.852 1.00 0.00 C ATOM 221 NZ LYS A 14 3.584 0.695 6.292 1.00 0.00 N ATOM 0 H LYS A 14 3.858 0.483 0.864 1.00 0.00 H new ATOM 0 HA LYS A 14 5.588 -1.811 1.770 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.379 0.793 2.581 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.042 0.137 3.505 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.895 -1.783 4.055 1.00 0.00 H new ATOM 0 HG3 LYS A 14 6.988 -0.447 3.747 1.00 0.00 H new ATOM 0 HD2 LYS A 14 6.396 -0.470 6.141 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.720 0.965 5.397 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.715 -1.028 5.029 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.300 -1.288 6.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.616 0.479 6.605 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.117 1.116 7.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.550 1.367 5.499 1.00 0.00 H new ATOM 235 N GLU A 15 3.809 -3.208 2.828 1.00 0.00 N ATOM 236 CA GLU A 15 2.700 -4.133 3.201 1.00 0.00 C ATOM 237 C GLU A 15 2.108 -3.738 4.556 1.00 0.00 C ATOM 238 O GLU A 15 2.820 -3.358 5.467 1.00 0.00 O ATOM 239 CB GLU A 15 3.356 -5.512 3.289 1.00 0.00 C ATOM 240 CG GLU A 15 4.275 -5.561 4.511 1.00 0.00 C ATOM 241 CD GLU A 15 3.602 -6.369 5.622 1.00 0.00 C ATOM 242 OE1 GLU A 15 2.747 -5.818 6.295 1.00 0.00 O ATOM 243 OE2 GLU A 15 3.954 -7.526 5.781 1.00 0.00 O ATOM 0 H GLU A 15 4.747 -3.550 3.036 1.00 0.00 H new ATOM 0 HA GLU A 15 1.883 -4.109 2.480 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.592 -6.286 3.364 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.927 -5.714 2.383 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.229 -6.015 4.244 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.489 -4.551 4.860 1.00 0.00 H new ATOM 250 N GLY A 16 0.814 -3.828 4.703 1.00 0.00 N ATOM 251 CA GLY A 16 0.190 -3.462 6.005 1.00 0.00 C ATOM 252 C GLY A 16 -1.170 -2.798 5.774 1.00 0.00 C ATOM 253 O GLY A 16 -2.147 -3.128 6.416 1.00 0.00 O ATOM 0 H GLY A 16 0.165 -4.138 3.980 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.067 -4.353 6.621 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.845 -2.784 6.552 1.00 0.00 H new ATOM 257 N HIS A 17 -1.245 -1.853 4.875 1.00 0.00 N ATOM 258 CA HIS A 17 -2.548 -1.171 4.628 1.00 0.00 C ATOM 259 C HIS A 17 -2.868 -1.117 3.133 1.00 0.00 C ATOM 260 O HIS A 17 -2.024 -1.360 2.294 1.00 0.00 O ATOM 261 CB HIS A 17 -2.358 0.245 5.171 1.00 0.00 C ATOM 262 CG HIS A 17 -1.276 0.938 4.386 1.00 0.00 C ATOM 263 ND1 HIS A 17 0.070 0.692 4.607 1.00 0.00 N ATOM 264 CD2 HIS A 17 -1.325 1.871 3.376 1.00 0.00 C ATOM 265 CE1 HIS A 17 0.769 1.460 3.752 1.00 0.00 C ATOM 266 NE2 HIS A 17 -0.032 2.200 2.980 1.00 0.00 N ATOM 0 H HIS A 17 -0.465 -1.526 4.304 1.00 0.00 H new ATOM 0 HA HIS A 17 -3.373 -1.699 5.106 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -3.291 0.803 5.097 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -2.091 0.209 6.227 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -2.229 2.285 2.955 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.847 1.476 3.696 1.00 0.00 H new ATOM 0 HE2 HIS A 17 0.245 2.863 2.256 1.00 0.00 H new ATOM 274 N SER A 18 -4.086 -0.785 2.799 1.00 0.00 N ATOM 275 CA SER A 18 -4.474 -0.696 1.364 1.00 0.00 C ATOM 276 C SER A 18 -4.780 0.761 1.005 1.00 0.00 C ATOM 277 O SER A 18 -4.998 1.587 1.869 1.00 0.00 O ATOM 278 CB SER A 18 -5.731 -1.556 1.236 1.00 0.00 C ATOM 279 OG SER A 18 -5.829 -2.052 -0.094 1.00 0.00 O ATOM 0 H SER A 18 -4.831 -0.571 3.462 1.00 0.00 H new ATOM 0 HA SER A 18 -3.684 -1.037 0.695 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.692 -2.385 1.943 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.615 -0.968 1.483 1.00 0.00 H new ATOM 0 HG SER A 18 -6.633 -2.605 -0.178 1.00 0.00 H new ATOM 285 N ALA A 19 -4.797 1.085 -0.258 1.00 0.00 N ATOM 286 CA ALA A 19 -5.086 2.490 -0.661 1.00 0.00 C ATOM 287 C ALA A 19 -6.243 3.053 0.166 1.00 0.00 C ATOM 288 O ALA A 19 -6.154 4.130 0.722 1.00 0.00 O ATOM 289 CB ALA A 19 -5.475 2.405 -2.133 1.00 0.00 C ATOM 0 H ALA A 19 -4.624 0.439 -1.028 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.232 3.148 -0.500 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.704 3.403 -2.507 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.647 1.985 -2.704 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.352 1.767 -2.241 1.00 0.00 H new ATOM 295 N ARG A 20 -7.327 2.334 0.255 1.00 0.00 N ATOM 296 CA ARG A 20 -8.485 2.833 1.051 1.00 0.00 C ATOM 297 C ARG A 20 -8.016 3.276 2.439 1.00 0.00 C ATOM 298 O ARG A 20 -8.669 4.054 3.106 1.00 0.00 O ATOM 299 CB ARG A 20 -9.437 1.641 1.158 1.00 0.00 C ATOM 300 CG ARG A 20 -10.460 1.700 0.022 1.00 0.00 C ATOM 301 CD ARG A 20 -11.581 0.691 0.288 1.00 0.00 C ATOM 302 NE ARG A 20 -12.756 1.216 -0.462 1.00 0.00 N ATOM 303 CZ ARG A 20 -13.703 0.402 -0.845 1.00 0.00 C ATOM 304 NH1 ARG A 20 -13.493 -0.420 -1.837 1.00 0.00 N ATOM 305 NH2 ARG A 20 -14.859 0.414 -0.240 1.00 0.00 N ATOM 0 H ARG A 20 -7.462 1.425 -0.187 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.966 3.695 0.588 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.875 0.708 1.108 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.947 1.655 2.121 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -10.873 2.706 -0.057 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.976 1.479 -0.929 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -11.305 -0.306 -0.057 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -11.796 0.611 1.354 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.821 2.211 -0.676 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.590 -0.426 -2.312 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -14.232 -1.056 -2.137 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -15.024 1.059 0.533 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -15.598 -0.222 -0.540 1.00 0.00 H new ATOM 319 N GLN A 21 -6.888 2.789 2.879 1.00 0.00 N ATOM 320 CA GLN A 21 -6.377 3.183 4.223 1.00 0.00 C ATOM 321 C GLN A 21 -5.065 3.964 4.088 1.00 0.00 C ATOM 322 O GLN A 21 -4.610 4.594 5.021 1.00 0.00 O ATOM 323 CB GLN A 21 -6.138 1.860 4.956 1.00 0.00 C ATOM 324 CG GLN A 21 -7.328 1.557 5.868 1.00 0.00 C ATOM 325 CD GLN A 21 -7.229 2.403 7.139 1.00 0.00 C ATOM 326 OE1 GLN A 21 -7.397 3.606 7.095 1.00 0.00 O ATOM 327 NE2 GLN A 21 -6.962 1.822 8.276 1.00 0.00 N ATOM 0 H GLN A 21 -6.298 2.135 2.365 1.00 0.00 H new ATOM 0 HA GLN A 21 -7.075 3.828 4.756 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -6.004 1.053 4.236 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -5.222 1.918 5.544 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -8.262 1.772 5.348 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -7.342 0.498 6.124 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -6.821 0.812 8.312 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.894 2.377 9.129 1.00 0.00 H new ATOM 336 N CYS A 22 -4.455 3.928 2.934 1.00 0.00 N ATOM 337 CA CYS A 22 -3.171 4.665 2.745 1.00 0.00 C ATOM 338 C CYS A 22 -3.255 6.064 3.362 1.00 0.00 C ATOM 339 O CYS A 22 -3.804 6.978 2.780 1.00 0.00 O ATOM 340 CB CYS A 22 -2.990 4.759 1.230 1.00 0.00 C ATOM 341 SG CYS A 22 -1.920 3.412 0.668 1.00 0.00 S ATOM 0 H CYS A 22 -4.789 3.421 2.115 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.335 4.160 3.229 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.958 4.701 0.733 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.552 5.721 0.964 1.00 0.00 H new