USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 108 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 Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 75:sc= 0.655 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 129 N CYS A 9 6.574 4.180 6.617 1.00 25.00 N ATOM 130 CA CYS A 9 7.823 3.441 6.498 1.00 25.00 C ATOM 131 C CYS A 9 7.982 2.677 7.800 1.00 25.00 C ATOM 132 O CYS A 9 7.117 2.769 8.664 1.00 25.00 O ATOM 133 CB CYS A 9 8.995 4.411 6.287 1.00 25.00 C ATOM 134 SG CYS A 9 10.111 3.911 4.935 1.00 25.00 S ATOM 0 HA CYS A 9 7.812 2.764 5.644 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.601 5.405 6.075 1.00 25.00 H new ATOM 0 HB3 CYS A 9 9.567 4.486 7.212 1.00 25.00 H new ATOM 0 HG CYS A 9 11.070 4.781 4.820 1.00 25.00 H new ATOM 139 N GLY A 10 9.067 1.925 7.947 1.00 25.00 N ATOM 140 CA GLY A 10 9.323 1.232 9.207 1.00 25.00 C ATOM 141 C GLY A 10 8.249 0.233 9.598 1.00 25.00 C ATOM 142 O GLY A 10 7.966 0.056 10.769 1.00 25.00 O ATOM 0 H GLY A 10 9.773 1.780 7.225 1.00 25.00 H new ATOM 0 HA2 GLY A 10 10.278 0.712 9.135 1.00 25.00 H new ATOM 0 HA3 GLY A 10 9.422 1.971 10.002 1.00 25.00 H new ATOM 146 N GLY A 11 7.627 -0.397 8.611 1.00 25.00 N ATOM 147 CA GLY A 11 6.573 -1.366 8.884 1.00 25.00 C ATOM 148 C GLY A 11 5.173 -0.774 8.877 1.00 25.00 C ATOM 149 O GLY A 11 4.225 -1.471 8.558 1.00 25.00 O ATOM 0 H GLY A 11 7.831 -0.257 7.622 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.624 -2.162 8.141 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.758 -1.825 9.855 1.00 25.00 H new ATOM 153 N GLU A 12 5.037 0.518 9.149 1.00 25.00 N ATOM 154 CA GLU A 12 3.715 1.168 9.134 1.00 25.00 C ATOM 155 C GLU A 12 3.116 1.136 7.727 1.00 25.00 C ATOM 156 O GLU A 12 1.904 1.105 7.545 1.00 25.00 O ATOM 157 CB GLU A 12 3.831 2.621 9.612 1.00 25.00 C ATOM 158 CG GLU A 12 4.320 2.769 11.054 1.00 25.00 C ATOM 159 CD GLU A 12 3.265 2.405 12.059 1.00 25.00 C ATOM 160 OE1 GLU A 12 2.505 3.192 12.533 1.00 25.00 O ATOM 161 OE2 GLU A 12 3.260 1.157 12.379 1.00 25.00 O ATOM 0 H GLU A 12 5.812 1.139 9.381 1.00 25.00 H new ATOM 0 HA GLU A 12 3.058 0.620 9.810 1.00 25.00 H new ATOM 0 HB2 GLU A 12 4.514 3.156 8.952 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.857 3.101 9.519 1.00 25.00 H new ATOM 0 HG2 GLU A 12 5.194 2.136 11.205 1.00 25.00 H new ATOM 0 HG3 GLU A 12 4.638 3.798 11.223 1.00 25.00 H new ATOM 168 N LEU A 13 3.982 1.106 6.727 1.00 25.00 N ATOM 169 CA LEU A 13 3.547 0.996 5.339 1.00 25.00 C ATOM 170 C LEU A 13 2.878 -0.361 5.101 1.00 25.00 C ATOM 171 O LEU A 13 1.872 -0.458 4.416 1.00 25.00 O ATOM 172 CB LEU A 13 4.765 1.144 4.415 1.00 25.00 C ATOM 173 CG LEU A 13 4.525 1.046 2.898 1.00 25.00 C ATOM 174 CD1 LEU A 13 3.402 1.959 2.426 1.00 25.00 C ATOM 175 CD2 LEU A 13 5.834 1.406 2.182 1.00 25.00 C ATOM 0 H LEU A 13 4.993 1.156 6.848 1.00 25.00 H new ATOM 0 HA LEU A 13 2.825 1.784 5.124 1.00 25.00 H new ATOM 0 HB2 LEU A 13 5.227 2.110 4.620 1.00 25.00 H new ATOM 0 HB3 LEU A 13 5.491 0.379 4.690 1.00 25.00 H new ATOM 0 HG LEU A 13 4.218 0.028 2.661 1.00 25.00 H new ATOM 0 HD11 LEU A 13 3.274 1.851 1.349 1.00 25.00 H new ATOM 0 HD12 LEU A 13 2.475 1.686 2.931 1.00 25.00 H new ATOM 0 HD13 LEU A 13 3.652 2.994 2.660 1.00 25.00 H new ATOM 0 HD21 LEU A 13 5.688 1.343 1.104 1.00 25.00 H new ATOM 0 HD22 LEU A 13 6.128 2.421 2.450 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.617 0.710 2.483 1.00 25.00 H new ATOM 187 N VAL A 14 3.450 -1.405 5.684 1.00 25.00 N ATOM 188 CA VAL A 14 2.936 -2.770 5.533 1.00 25.00 C ATOM 189 C VAL A 14 1.608 -2.893 6.266 1.00 25.00 C ATOM 190 O VAL A 14 0.678 -3.508 5.765 1.00 25.00 O ATOM 191 CB VAL A 14 3.950 -3.815 6.107 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.399 -5.233 6.013 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.286 -3.735 5.348 1.00 25.00 C ATOM 0 H VAL A 14 4.280 -1.337 6.273 1.00 25.00 H new ATOM 0 HA VAL A 14 2.796 -2.974 4.471 1.00 25.00 H new ATOM 0 HB VAL A 14 4.111 -3.575 7.158 1.00 25.00 H new ATOM 0 HG11 VAL A 14 4.128 -5.934 6.420 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.472 -5.302 6.582 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.203 -5.479 4.969 1.00 25.00 H new ATOM 0 HG21 VAL A 14 5.982 -4.467 5.758 1.00 25.00 H new ATOM 0 HG22 VAL A 14 5.118 -3.946 4.292 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.706 -2.735 5.456 1.00 25.00 H new ATOM 203 N ASP A 15 1.515 -2.269 7.432 1.00 25.00 N ATOM 204 CA ASP A 15 0.279 -2.265 8.214 1.00 25.00 C ATOM 205 C ASP A 15 -0.848 -1.633 7.397 1.00 25.00 C ATOM 206 O ASP A 15 -1.934 -2.192 7.254 1.00 25.00 O ATOM 207 CB ASP A 15 0.503 -1.470 9.500 1.00 25.00 C ATOM 208 CG ASP A 15 -0.691 -1.521 10.429 1.00 25.00 C ATOM 209 OD1 ASP A 15 -1.029 -2.622 10.904 1.00 25.00 O ATOM 210 OD2 ASP A 15 -1.254 -0.447 10.728 1.00 25.00 O ATOM 0 H ASP A 15 2.284 -1.755 7.862 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.001 -3.288 8.464 1.00 25.00 H new ATOM 0 HB2 ASP A 15 1.379 -1.862 10.017 1.00 25.00 H new ATOM 0 HB3 ASP A 15 0.719 -0.432 9.248 1.00 25.00 H new ATOM 215 N THR A 16 -0.552 -0.499 6.781 1.00 25.00 N ATOM 216 CA THR A 16 -1.523 0.174 5.923 1.00 25.00 C ATOM 217 C THR A 16 -1.884 -0.687 4.710 1.00 25.00 C ATOM 218 O THR A 16 -3.038 -0.752 4.328 1.00 25.00 O ATOM 219 CB THR A 16 -0.984 1.529 5.435 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.584 2.310 6.567 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.049 2.317 4.672 1.00 25.00 C ATOM 0 H THR A 16 0.348 -0.025 6.857 1.00 25.00 H new ATOM 0 HA THR A 16 -2.418 0.337 6.523 1.00 25.00 H new ATOM 0 HB THR A 16 -0.144 1.333 4.769 1.00 25.00 H new ATOM 0 HG1 THR A 16 0.264 1.967 6.918 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.631 3.269 4.343 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.374 1.743 3.804 1.00 25.00 H new ATOM 0 HG23 THR A 16 -2.902 2.502 5.325 1.00 25.00 H new ATOM 229 N LEU A 17 -0.912 -1.368 4.121 1.00 25.00 N ATOM 230 CA LEU A 17 -1.186 -2.232 2.972 1.00 25.00 C ATOM 231 C LEU A 17 -2.124 -3.374 3.358 1.00 25.00 C ATOM 232 O LEU A 17 -3.020 -3.720 2.595 1.00 25.00 O ATOM 233 CB LEU A 17 0.117 -2.793 2.403 1.00 25.00 C ATOM 234 CG LEU A 17 0.842 -1.842 1.440 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.325 -2.137 1.418 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.283 -1.968 0.019 1.00 25.00 C ATOM 0 H LEU A 17 0.065 -1.343 4.412 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.675 -1.629 2.207 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.786 -3.036 3.228 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.099 -3.726 1.882 1.00 25.00 H new ATOM 0 HG LEU A 17 0.679 -0.825 1.797 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.822 -1.453 0.730 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.737 -2.007 2.419 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.487 -3.164 1.089 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.814 -1.284 -0.643 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.415 -2.991 -0.335 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.778 -1.719 0.022 1.00 25.00 H new ATOM 248 N GLN A 18 -1.959 -3.924 4.552 1.00 25.00 N ATOM 249 CA GLN A 18 -2.854 -4.978 5.028 1.00 25.00 C ATOM 250 C GLN A 18 -4.260 -4.422 5.235 1.00 25.00 C ATOM 251 O GLN A 18 -5.235 -5.072 4.895 1.00 25.00 O ATOM 252 CB GLN A 18 -2.338 -5.584 6.337 1.00 25.00 C ATOM 253 CG GLN A 18 -1.098 -6.449 6.157 1.00 25.00 C ATOM 254 CD GLN A 18 -0.588 -7.030 7.460 1.00 25.00 C ATOM 255 OE1 GLN A 18 -1.328 -7.226 8.401 1.00 25.00 O ATOM 256 NE2 GLN A 18 0.683 -7.337 7.502 1.00 25.00 N ATOM 0 H GLN A 18 -1.222 -3.664 5.207 1.00 25.00 H new ATOM 0 HA GLN A 18 -2.885 -5.762 4.272 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.112 -4.779 7.037 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -3.129 -6.185 6.787 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.326 -7.262 5.467 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.309 -5.853 5.698 1.00 25.00 H new ATOM 0 HE21 GLN A 18 1.278 -7.159 6.693 1.00 25.00 H new ATOM 0 HE22 GLN A 18 1.079 -7.755 8.344 1.00 25.00 H new ATOM 265 N PHE A 19 -4.366 -3.206 5.749 1.00 25.00 N ATOM 266 CA PHE A 19 -5.670 -2.566 5.929 1.00 25.00 C ATOM 267 C PHE A 19 -6.370 -2.266 4.594 1.00 25.00 C ATOM 268 O PHE A 19 -7.553 -2.542 4.434 1.00 25.00 O ATOM 269 CB PHE A 19 -5.501 -1.262 6.716 1.00 25.00 C ATOM 270 CG PHE A 19 -6.725 -0.385 6.699 1.00 25.00 C ATOM 271 CD1 PHE A 19 -6.735 0.802 5.938 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.879 -0.744 7.418 1.00 25.00 C ATOM 273 CE1 PHE A 19 -7.888 1.625 5.891 1.00 25.00 C ATOM 274 CE2 PHE A 19 -9.040 0.069 7.376 1.00 25.00 C ATOM 275 CZ PHE A 19 -9.043 1.254 6.610 1.00 25.00 C ATOM 0 H PHE A 19 -3.572 -2.641 6.049 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.298 -3.267 6.479 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -5.250 -1.501 7.749 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -4.659 -0.705 6.304 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -5.853 1.088 5.384 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -7.881 -1.648 8.008 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -7.882 2.533 5.307 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -9.921 -0.219 7.930 1.00 25.00 H new ATOM 0 HZ PHE A 19 -9.926 1.874 6.574 1.00 25.00 H new ATOM 285 N VAL A 20 -5.651 -1.669 3.654 1.00 25.00 N ATOM 286 CA VAL A 20 -6.247 -1.242 2.383 1.00 25.00 C ATOM 287 C VAL A 20 -6.579 -2.430 1.477 1.00 25.00 C ATOM 288 O VAL A 20 -7.624 -2.446 0.826 1.00 25.00 O ATOM 289 CB VAL A 20 -5.290 -0.252 1.631 1.00 25.00 C ATOM 290 CG1 VAL A 20 -5.840 0.128 0.248 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.102 1.032 2.456 1.00 25.00 C ATOM 0 H VAL A 20 -4.655 -1.467 3.741 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.180 -0.733 2.622 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.335 -0.762 1.501 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.150 0.815 -0.242 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -5.950 -0.770 -0.359 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -6.811 0.610 0.362 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.436 1.712 1.924 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.068 1.514 2.605 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -4.668 0.782 3.424 1.00 25.00 H new ATOM 301 N CYS A 21 -5.691 -3.410 1.410 1.00 25.00 N ATOM 302 CA CYS A 21 -5.891 -4.539 0.505 1.00 25.00 C ATOM 303 C CYS A 21 -6.643 -5.697 1.149 1.00 25.00 C ATOM 304 O CYS A 21 -7.190 -6.547 0.450 1.00 25.00 O ATOM 305 CB CYS A 21 -4.545 -5.027 -0.015 1.00 25.00 C ATOM 306 SG CYS A 21 -3.603 -3.708 -0.851 1.00 25.00 S ATOM 0 H CYS A 21 -4.834 -3.450 1.962 1.00 25.00 H new ATOM 0 HA CYS A 21 -6.509 -4.178 -0.317 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -3.958 -5.418 0.816 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.704 -5.852 -0.709 1.00 25.00 H new ATOM 0 HG CYS A 21 -2.468 -4.184 -1.269 1.00 25.00 H new ATOM 311 N GLY A 22 -6.688 -5.726 2.470 1.00 25.00 N ATOM 312 CA GLY A 22 -7.422 -6.768 3.168 1.00 25.00 C ATOM 313 C GLY A 22 -6.922 -8.169 2.881 1.00 25.00 C ATOM 314 O GLY A 22 -5.722 -8.432 2.784 1.00 25.00 O ATOM 0 H GLY A 22 -6.229 -5.046 3.077 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -7.363 -6.584 4.241 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.474 -6.705 2.892 1.00 25.00 H new ATOM 318 N ASP A 23 -7.876 -9.068 2.706 1.00 25.00 N ATOM 319 CA ASP A 23 -7.621 -10.481 2.424 1.00 25.00 C ATOM 320 C ASP A 23 -7.064 -10.704 1.026 1.00 25.00 C ATOM 321 O ASP A 23 -6.610 -11.796 0.692 1.00 25.00 O ATOM 322 CB ASP A 23 -8.944 -11.256 2.521 1.00 25.00 C ATOM 323 CG ASP A 23 -9.965 -10.806 1.466 1.00 25.00 C ATOM 324 OD1 ASP A 23 -10.361 -11.629 0.615 1.00 25.00 O ATOM 325 OD2 ASP A 23 -10.361 -9.615 1.488 1.00 25.00 O ATOM 0 H ASP A 23 -8.868 -8.838 2.756 1.00 25.00 H new ATOM 0 HA ASP A 23 -6.887 -10.826 3.152 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -8.747 -12.321 2.401 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -9.369 -11.120 3.515 1.00 25.00 H new ATOM 330 N ARG A 24 -7.145 -9.682 0.189 1.00 25.00 N ATOM 331 CA ARG A 24 -6.809 -9.825 -1.224 1.00 25.00 C ATOM 332 C ARG A 24 -5.309 -9.806 -1.487 1.00 25.00 C ATOM 333 O ARG A 24 -4.858 -10.254 -2.534 1.00 25.00 O ATOM 334 CB ARG A 24 -7.529 -8.739 -2.025 1.00 25.00 C ATOM 335 CG ARG A 24 -8.981 -8.555 -1.553 1.00 25.00 C ATOM 336 CD ARG A 24 -9.834 -7.846 -2.566 1.00 25.00 C ATOM 337 NE ARG A 24 -10.385 -8.806 -3.534 1.00 25.00 N ATOM 338 CZ ARG A 24 -11.253 -8.514 -4.492 1.00 25.00 C ATOM 339 NH1 ARG A 24 -11.707 -7.298 -4.677 1.00 25.00 N ATOM 340 NH2 ARG A 24 -11.676 -9.468 -5.274 1.00 25.00 N ATOM 0 H ARG A 24 -7.440 -8.744 0.460 1.00 25.00 H new ATOM 0 HA ARG A 24 -7.149 -10.808 -1.550 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.991 -7.796 -1.925 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -7.520 -9.001 -3.083 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -9.415 -9.531 -1.338 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -8.987 -7.991 -0.620 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -10.646 -7.320 -2.063 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -9.242 -7.094 -3.087 1.00 25.00 H new ATOM 0 HE ARG A 24 -10.074 -9.775 -3.462 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -11.393 -6.539 -4.073 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -12.375 -7.111 -5.425 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -11.339 -10.422 -5.143 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -12.344 -9.260 -6.016 1.00 25.00 H new