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= 0.0526 USER MOD Single : A 16 THR OG1 : rot 74:sc= 0.8 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 129 N CYS A 9 6.047 4.423 5.914 1.00 25.00 N ATOM 130 CA CYS A 9 7.397 3.862 5.972 1.00 25.00 C ATOM 131 C CYS A 9 7.517 3.110 7.288 1.00 25.00 C ATOM 132 O CYS A 9 6.511 2.796 7.887 1.00 25.00 O ATOM 133 CB CYS A 9 8.467 4.952 5.820 1.00 25.00 C ATOM 134 SG CYS A 9 9.955 4.407 4.923 1.00 25.00 S ATOM 0 HA CYS A 9 7.565 3.177 5.141 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.032 5.804 5.298 1.00 25.00 H new ATOM 0 HB3 CYS A 9 8.759 5.301 6.810 1.00 25.00 H new ATOM 0 HG CYS A 9 10.799 5.393 4.843 1.00 25.00 H new ATOM 139 N GLY A 10 8.732 2.766 7.684 1.00 25.00 N ATOM 140 CA GLY A 10 8.988 2.129 8.980 1.00 25.00 C ATOM 141 C GLY A 10 8.158 0.914 9.388 1.00 25.00 C ATOM 142 O GLY A 10 8.003 0.650 10.566 1.00 25.00 O ATOM 0 H GLY A 10 9.571 2.917 7.123 1.00 25.00 H new ATOM 0 HA2 GLY A 10 10.036 1.832 8.998 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.859 2.889 9.751 1.00 25.00 H new ATOM 146 N GLY A 11 7.597 0.188 8.430 1.00 25.00 N ATOM 147 CA GLY A 11 6.721 -0.936 8.748 1.00 25.00 C ATOM 148 C GLY A 11 5.258 -0.528 8.831 1.00 25.00 C ATOM 149 O GLY A 11 4.388 -1.320 8.518 1.00 25.00 O ATOM 0 H GLY A 11 7.730 0.354 7.432 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.837 -1.709 7.988 1.00 25.00 H new ATOM 0 HA3 GLY A 11 7.027 -1.374 9.698 1.00 25.00 H new ATOM 153 N GLU A 12 4.989 0.735 9.134 1.00 25.00 N ATOM 154 CA GLU A 12 3.619 1.275 9.142 1.00 25.00 C ATOM 155 C GLU A 12 2.991 1.134 7.763 1.00 25.00 C ATOM 156 O GLU A 12 1.786 0.966 7.608 1.00 25.00 O ATOM 157 CB GLU A 12 3.649 2.761 9.507 1.00 25.00 C ATOM 158 CG GLU A 12 3.775 3.034 11.000 1.00 25.00 C ATOM 159 CD GLU A 12 5.158 2.751 11.521 1.00 25.00 C ATOM 160 OE1 GLU A 12 6.151 3.221 11.046 1.00 25.00 O ATOM 161 OE2 GLU A 12 5.176 1.928 12.522 1.00 25.00 O ATOM 0 H GLU A 12 5.705 1.418 9.381 1.00 25.00 H new ATOM 0 HA GLU A 12 3.034 0.718 9.874 1.00 25.00 H new ATOM 0 HB2 GLU A 12 4.484 3.234 8.991 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.738 3.233 9.138 1.00 25.00 H new ATOM 0 HG2 GLU A 12 3.521 4.075 11.199 1.00 25.00 H new ATOM 0 HG3 GLU A 12 3.054 2.421 11.541 1.00 25.00 H new ATOM 168 N LEU A 13 3.840 1.179 6.753 1.00 25.00 N ATOM 169 CA LEU A 13 3.418 0.988 5.378 1.00 25.00 C ATOM 170 C LEU A 13 2.808 -0.393 5.152 1.00 25.00 C ATOM 171 O LEU A 13 1.839 -0.534 4.417 1.00 25.00 O ATOM 172 CB LEU A 13 4.633 1.173 4.471 1.00 25.00 C ATOM 173 CG LEU A 13 4.367 1.116 2.967 1.00 25.00 C ATOM 174 CD1 LEU A 13 3.261 2.085 2.565 1.00 25.00 C ATOM 175 CD2 LEU A 13 5.669 1.448 2.248 1.00 25.00 C ATOM 0 H LEU A 13 4.840 1.349 6.862 1.00 25.00 H new ATOM 0 HA LEU A 13 2.646 1.721 5.146 1.00 25.00 H new ATOM 0 HB2 LEU A 13 5.090 2.135 4.702 1.00 25.00 H new ATOM 0 HB3 LEU A 13 5.366 0.405 4.719 1.00 25.00 H new ATOM 0 HG LEU A 13 4.028 0.118 2.689 1.00 25.00 H new ATOM 0 HD11 LEU A 13 3.095 2.022 1.490 1.00 25.00 H new ATOM 0 HD12 LEU A 13 2.342 1.826 3.090 1.00 25.00 H new ATOM 0 HD13 LEU A 13 3.555 3.101 2.827 1.00 25.00 H new ATOM 0 HD21 LEU A 13 5.508 1.415 1.170 1.00 25.00 H new ATOM 0 HD22 LEU A 13 5.999 2.447 2.535 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.433 0.721 2.524 1.00 25.00 H new ATOM 187 N VAL A 14 3.370 -1.404 5.796 1.00 25.00 N ATOM 188 CA VAL A 14 2.871 -2.772 5.672 1.00 25.00 C ATOM 189 C VAL A 14 1.503 -2.868 6.340 1.00 25.00 C ATOM 190 O VAL A 14 0.591 -3.462 5.780 1.00 25.00 O ATOM 191 CB VAL A 14 3.861 -3.794 6.316 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.310 -5.216 6.256 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.220 -3.740 5.593 1.00 25.00 C ATOM 0 H VAL A 14 4.176 -1.306 6.414 1.00 25.00 H new ATOM 0 HA VAL A 14 2.782 -3.019 4.614 1.00 25.00 H new ATOM 0 HB VAL A 14 3.989 -3.519 7.363 1.00 25.00 H new ATOM 0 HG11 VAL A 14 4.023 -5.902 6.712 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.365 -5.263 6.796 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.148 -5.500 5.216 1.00 25.00 H new ATOM 0 HG21 VAL A 14 5.904 -4.456 6.049 1.00 25.00 H new ATOM 0 HG22 VAL A 14 5.083 -3.989 4.541 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.637 -2.736 5.677 1.00 25.00 H new ATOM 203 N ASP A 15 1.342 -2.236 7.495 1.00 25.00 N ATOM 204 CA ASP A 15 0.049 -2.236 8.195 1.00 25.00 C ATOM 205 C ASP A 15 -1.003 -1.573 7.316 1.00 25.00 C ATOM 206 O ASP A 15 -2.114 -2.070 7.172 1.00 25.00 O ATOM 207 CB ASP A 15 0.126 -1.465 9.521 1.00 25.00 C ATOM 208 CG ASP A 15 0.823 -2.244 10.622 1.00 25.00 C ATOM 209 OD1 ASP A 15 0.381 -2.134 11.783 1.00 25.00 O ATOM 210 OD2 ASP A 15 1.842 -2.913 10.344 1.00 25.00 O ATOM 0 H ASP A 15 2.081 -1.718 7.971 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.215 -3.273 8.405 1.00 25.00 H new ATOM 0 HB2 ASP A 15 0.654 -0.526 9.358 1.00 25.00 H new ATOM 0 HB3 ASP A 15 -0.883 -1.211 9.846 1.00 25.00 H new ATOM 215 N THR A 16 -0.641 -0.460 6.696 1.00 25.00 N ATOM 216 CA THR A 16 -1.569 0.252 5.824 1.00 25.00 C ATOM 217 C THR A 16 -1.937 -0.604 4.612 1.00 25.00 C ATOM 218 O THR A 16 -3.088 -0.643 4.203 1.00 25.00 O ATOM 219 CB THR A 16 -0.959 1.585 5.359 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.497 2.307 6.501 1.00 25.00 O ATOM 221 CG2 THR A 16 -1.986 2.449 4.650 1.00 25.00 C ATOM 0 H THR A 16 0.281 -0.031 6.778 1.00 25.00 H new ATOM 0 HA THR A 16 -2.475 0.459 6.393 1.00 25.00 H new ATOM 0 HB THR A 16 -0.145 1.359 4.670 1.00 25.00 H new ATOM 0 HG1 THR A 16 0.328 1.897 6.835 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.521 3.383 4.335 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.365 1.920 3.776 1.00 25.00 H new ATOM 0 HG23 THR A 16 -2.811 2.665 5.329 1.00 25.00 H new ATOM 229 N LEU A 17 -0.974 -1.322 4.056 1.00 25.00 N ATOM 230 CA LEU A 17 -1.249 -2.200 2.919 1.00 25.00 C ATOM 231 C LEU A 17 -2.170 -3.346 3.328 1.00 25.00 C ATOM 232 O LEU A 17 -3.071 -3.707 2.581 1.00 25.00 O ATOM 233 CB LEU A 17 0.056 -2.751 2.347 1.00 25.00 C ATOM 234 CG LEU A 17 0.807 -1.775 1.428 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.271 -2.136 1.389 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.235 -1.796 0.004 1.00 25.00 C ATOM 0 H LEU A 17 -0.002 -1.318 4.366 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.752 -1.614 2.150 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.711 -3.031 3.172 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.162 -3.662 1.789 1.00 25.00 H new ATOM 0 HG LEU A 17 0.683 -0.770 1.831 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.800 -1.441 0.736 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.687 -2.077 2.395 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.385 -3.151 1.008 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.788 -1.095 -0.621 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.326 -2.800 -0.410 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.816 -1.508 0.030 1.00 25.00 H new ATOM 248 N GLN A 18 -1.985 -3.884 4.525 1.00 25.00 N ATOM 249 CA GLN A 18 -2.868 -4.936 5.021 1.00 25.00 C ATOM 250 C GLN A 18 -4.275 -4.384 5.238 1.00 25.00 C ATOM 251 O GLN A 18 -5.251 -5.042 4.921 1.00 25.00 O ATOM 252 CB GLN A 18 -2.349 -5.515 6.341 1.00 25.00 C ATOM 253 CG GLN A 18 -1.123 -6.405 6.183 1.00 25.00 C ATOM 254 CD GLN A 18 -0.636 -6.959 7.507 1.00 25.00 C ATOM 255 OE1 GLN A 18 -1.379 -7.062 8.464 1.00 25.00 O ATOM 256 NE2 GLN A 18 0.616 -7.331 7.559 1.00 25.00 N ATOM 0 H GLN A 18 -1.240 -3.615 5.167 1.00 25.00 H new ATOM 0 HA GLN A 18 -2.893 -5.729 4.273 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.106 -4.694 7.016 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -3.146 -6.090 6.813 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.361 -7.231 5.512 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.321 -5.834 5.714 1.00 25.00 H new ATOM 0 HE21 GLN A 18 1.212 -7.231 6.738 1.00 25.00 H new ATOM 0 HE22 GLN A 18 0.997 -7.721 8.421 1.00 25.00 H new ATOM 265 N PHE A 19 -4.375 -3.167 5.748 1.00 25.00 N ATOM 266 CA PHE A 19 -5.672 -2.537 5.987 1.00 25.00 C ATOM 267 C PHE A 19 -6.433 -2.249 4.687 1.00 25.00 C ATOM 268 O PHE A 19 -7.632 -2.474 4.601 1.00 25.00 O ATOM 269 CB PHE A 19 -5.462 -1.232 6.759 1.00 25.00 C ATOM 270 CG PHE A 19 -6.742 -0.538 7.131 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.453 -0.922 8.283 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.248 0.506 6.331 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.664 -0.274 8.639 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.456 1.163 6.674 1.00 25.00 C ATOM 275 CZ PHE A 19 -9.164 0.769 7.832 1.00 25.00 C ATOM 0 H PHE A 19 -3.574 -2.591 6.006 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.277 -3.234 6.567 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -4.897 -1.444 7.667 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -4.855 -0.557 6.156 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -7.072 -1.720 8.904 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -6.709 0.809 5.446 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -9.201 -0.578 9.525 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -8.834 1.962 6.053 1.00 25.00 H new ATOM 0 HZ PHE A 19 -10.086 1.265 8.098 1.00 25.00 H new ATOM 285 N VAL A 20 -5.736 -1.726 3.688 1.00 25.00 N ATOM 286 CA VAL A 20 -6.370 -1.345 2.422 1.00 25.00 C ATOM 287 C VAL A 20 -6.680 -2.556 1.538 1.00 25.00 C ATOM 288 O VAL A 20 -7.730 -2.605 0.894 1.00 25.00 O ATOM 289 CB VAL A 20 -5.462 -0.331 1.643 1.00 25.00 C ATOM 290 CG1 VAL A 20 -6.016 -0.019 0.241 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.346 0.982 2.436 1.00 25.00 C ATOM 0 H VAL A 20 -4.731 -1.554 3.724 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.320 -0.870 2.669 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.483 -0.796 1.528 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.356 0.687 -0.262 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.074 -0.939 -0.340 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -7.011 0.416 0.332 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.714 1.682 1.890 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.337 1.415 2.569 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -4.904 0.780 3.412 1.00 25.00 H new ATOM 301 N CYS A 21 -5.769 -3.516 1.471 1.00 25.00 N ATOM 302 CA CYS A 21 -5.941 -4.648 0.563 1.00 25.00 C ATOM 303 C CYS A 21 -6.611 -5.860 1.207 1.00 25.00 C ATOM 304 O CYS A 21 -7.304 -6.622 0.534 1.00 25.00 O ATOM 305 CB CYS A 21 -4.581 -5.060 0.010 1.00 25.00 C ATOM 306 SG CYS A 21 -3.658 -3.668 -0.726 1.00 25.00 S ATOM 0 H CYS A 21 -4.913 -3.538 2.025 1.00 25.00 H new ATOM 0 HA CYS A 21 -6.607 -4.311 -0.231 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -3.987 -5.499 0.812 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.721 -5.835 -0.744 1.00 25.00 H new ATOM 0 HG CYS A 21 -2.513 -4.094 -1.172 1.00 25.00 H new ATOM 311 N GLY A 22 -6.395 -6.052 2.499 1.00 25.00 N ATOM 312 CA GLY A 22 -6.980 -7.185 3.196 1.00 25.00 C ATOM 313 C GLY A 22 -6.594 -8.525 2.596 1.00 25.00 C ATOM 314 O GLY A 22 -5.454 -8.750 2.184 1.00 25.00 O ATOM 0 H GLY A 22 -5.823 -5.442 3.082 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -6.669 -7.160 4.240 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.066 -7.089 3.184 1.00 25.00 H new ATOM 318 N ASP A 23 -7.591 -9.394 2.513 1.00 25.00 N ATOM 319 CA ASP A 23 -7.464 -10.750 1.959 1.00 25.00 C ATOM 320 C ASP A 23 -6.911 -10.795 0.531 1.00 25.00 C ATOM 321 O ASP A 23 -6.317 -11.781 0.114 1.00 25.00 O ATOM 322 CB ASP A 23 -8.859 -11.384 1.960 1.00 25.00 C ATOM 323 CG ASP A 23 -8.870 -12.784 1.379 1.00 25.00 C ATOM 324 OD1 ASP A 23 -8.373 -13.715 2.042 1.00 25.00 O ATOM 325 OD2 ASP A 23 -9.442 -12.953 0.276 1.00 25.00 O ATOM 0 H ASP A 23 -8.535 -9.179 2.834 1.00 25.00 H new ATOM 0 HA ASP A 23 -6.750 -11.288 2.582 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -9.237 -11.417 2.982 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -9.540 -10.753 1.388 1.00 25.00 H new ATOM 330 N ARG A 24 -7.091 -9.714 -0.220 1.00 25.00 N ATOM 331 CA ARG A 24 -6.650 -9.678 -1.620 1.00 25.00 C ATOM 332 C ARG A 24 -5.134 -9.758 -1.742 1.00 25.00 C ATOM 333 O ARG A 24 -4.611 -10.121 -2.797 1.00 25.00 O ATOM 334 CB ARG A 24 -7.145 -8.401 -2.307 1.00 25.00 C ATOM 335 CG ARG A 24 -8.644 -8.099 -2.106 1.00 25.00 C ATOM 336 CD ARG A 24 -9.559 -9.243 -2.538 1.00 25.00 C ATOM 337 NE ARG A 24 -9.444 -9.533 -3.974 1.00 25.00 N ATOM 338 CZ ARG A 24 -10.162 -10.437 -4.628 1.00 25.00 C ATOM 339 NH1 ARG A 24 -11.055 -11.189 -4.031 1.00 25.00 N ATOM 340 NH2 ARG A 24 -9.978 -10.582 -5.909 1.00 25.00 N ATOM 0 H ARG A 24 -7.534 -8.856 0.108 1.00 25.00 H new ATOM 0 HA ARG A 24 -7.080 -10.551 -2.111 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.565 -7.556 -1.934 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -6.944 -8.479 -3.376 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -8.824 -7.878 -1.054 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -8.905 -7.203 -2.669 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -9.313 -10.138 -1.967 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -10.592 -8.989 -2.302 1.00 25.00 H new ATOM 0 HE ARG A 24 -8.760 -8.998 -4.509 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -11.217 -11.090 -3.029 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -11.587 -11.873 -4.569 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -9.290 -10.005 -6.394 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -10.521 -11.272 -6.427 1.00 25.00 H new