USER MOD reduce.3.24.130724 H: found=0, std=0, add=111, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 110 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 13 SER OG : rot 180:sc= -0.0117 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 CYS SG : rot -98:sc= -6.61! USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -51:sc= -0.174 USER MOD ----------------------------------------------------------------- ATOM 132 N PRO A 10 -4.869 -1.236 -5.134 1.00 0.00 N ATOM 133 CA PRO A 10 -4.305 -1.327 -6.484 1.00 0.00 C ATOM 134 C PRO A 10 -3.165 -0.338 -6.711 1.00 0.00 C ATOM 135 O PRO A 10 -3.119 0.726 -6.094 1.00 0.00 O ATOM 136 CB PRO A 10 -5.493 -0.991 -7.382 1.00 0.00 C ATOM 137 CG PRO A 10 -6.336 -0.081 -6.559 1.00 0.00 C ATOM 138 CD PRO A 10 -6.167 -0.528 -5.129 1.00 0.00 C ATOM 0 HA PRO A 10 -3.867 -2.306 -6.678 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -5.170 -0.507 -8.304 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -6.041 -1.889 -7.668 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -6.024 0.956 -6.682 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -7.381 -0.137 -6.863 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -6.158 0.319 -4.443 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -6.979 -1.184 -4.816 1.00 0.00 H new ATOM 146 N GLY A 11 -2.252 -0.695 -7.611 1.00 0.00 N ATOM 147 CA GLY A 11 -1.120 0.176 -7.921 1.00 0.00 C ATOM 148 C GLY A 11 -0.076 0.237 -6.816 1.00 0.00 C ATOM 149 O GLY A 11 1.051 0.672 -7.049 1.00 0.00 O ATOM 0 H GLY A 11 -2.272 -1.571 -8.133 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.645 -0.172 -8.838 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.490 1.183 -8.116 1.00 0.00 H new ATOM 153 N CYS A 12 -0.452 -0.173 -5.609 1.00 0.00 N ATOM 154 CA CYS A 12 0.454 -0.136 -4.471 1.00 0.00 C ATOM 155 C CYS A 12 1.765 -0.844 -4.727 1.00 0.00 C ATOM 156 O CYS A 12 1.827 -2.058 -4.918 1.00 0.00 O ATOM 157 CB CYS A 12 -0.196 -0.816 -3.295 1.00 0.00 C ATOM 158 SG CYS A 12 0.758 -0.769 -1.747 1.00 0.00 S ATOM 0 H CYS A 12 -1.381 -0.535 -5.395 1.00 0.00 H new ATOM 0 HA CYS A 12 0.662 0.917 -4.281 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.167 -0.352 -3.119 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.383 -1.858 -3.556 1.00 0.00 H new ATOM 163 N SER A 13 2.806 -0.056 -4.645 1.00 0.00 N ATOM 164 CA SER A 13 4.170 -0.530 -4.776 1.00 0.00 C ATOM 165 C SER A 13 4.467 -1.604 -3.737 1.00 0.00 C ATOM 166 O SER A 13 4.203 -1.410 -2.550 1.00 0.00 O ATOM 167 CB SER A 13 5.157 0.626 -4.634 1.00 0.00 C ATOM 168 OG SER A 13 6.494 0.159 -4.615 1.00 0.00 O ATOM 0 H SER A 13 2.735 0.949 -4.483 1.00 0.00 H new ATOM 0 HA SER A 13 4.284 -0.965 -5.769 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.025 1.324 -5.461 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.948 1.175 -3.716 1.00 0.00 H new ATOM 0 HG SER A 13 7.105 0.920 -4.525 1.00 0.00 H new ATOM 174 N SER A 14 5.043 -2.712 -4.163 1.00 0.00 N ATOM 175 CA SER A 14 5.402 -3.777 -3.231 1.00 0.00 C ATOM 176 C SER A 14 6.377 -3.245 -2.186 1.00 0.00 C ATOM 177 O SER A 14 6.382 -3.672 -1.034 1.00 0.00 O ATOM 178 CB SER A 14 6.057 -4.929 -3.973 1.00 0.00 C ATOM 179 OG SER A 14 5.281 -5.332 -5.088 1.00 0.00 O ATOM 0 H SER A 14 5.273 -2.902 -5.138 1.00 0.00 H new ATOM 0 HA SER A 14 4.493 -4.130 -2.744 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.050 -4.631 -4.308 1.00 0.00 H new ATOM 0 HB3 SER A 14 6.189 -5.772 -3.295 1.00 0.00 H new ATOM 0 HG SER A 14 5.728 -6.074 -5.547 1.00 0.00 H new ATOM 185 N ALA A 15 7.198 -2.298 -2.622 1.00 0.00 N ATOM 186 CA ALA A 15 8.195 -1.667 -1.771 1.00 0.00 C ATOM 187 C ALA A 15 7.541 -0.899 -0.636 1.00 0.00 C ATOM 188 O ALA A 15 8.203 -0.518 0.329 1.00 0.00 O ATOM 189 CB ALA A 15 9.092 -0.750 -2.590 1.00 0.00 C ATOM 0 H ALA A 15 7.190 -1.946 -3.579 1.00 0.00 H new ATOM 0 HA ALA A 15 8.809 -2.454 -1.333 1.00 0.00 H new ATOM 0 HB1 ALA A 15 9.832 -0.287 -1.937 1.00 0.00 H new ATOM 0 HB2 ALA A 15 9.600 -1.331 -3.360 1.00 0.00 H new ATOM 0 HB3 ALA A 15 8.487 0.025 -3.061 1.00 0.00 H new ATOM 195 N CYS A 16 6.236 -0.688 -0.742 1.00 0.00 N ATOM 196 CA CYS A 16 5.512 0.021 0.303 1.00 0.00 C ATOM 197 C CYS A 16 5.217 -0.945 1.443 1.00 0.00 C ATOM 198 O CYS A 16 4.964 -0.531 2.574 1.00 0.00 O ATOM 199 CB CYS A 16 4.195 0.609 -0.223 1.00 0.00 C ATOM 200 SG CYS A 16 4.373 2.063 -1.309 1.00 0.00 S ATOM 0 H CYS A 16 5.664 -0.993 -1.530 1.00 0.00 H new ATOM 0 HA CYS A 16 6.132 0.847 0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.661 -0.169 -0.769 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.573 0.885 0.629 1.00 0.00 H new ATOM 205 N ALA A 17 5.263 -2.240 1.133 1.00 0.00 N ATOM 206 CA ALA A 17 5.014 -3.274 2.136 1.00 0.00 C ATOM 207 C ALA A 17 6.167 -3.367 3.134 1.00 0.00 C ATOM 208 O ALA A 17 7.274 -2.909 2.853 1.00 0.00 O ATOM 209 CB ALA A 17 4.774 -4.620 1.459 1.00 0.00 C ATOM 0 H ALA A 17 5.469 -2.597 0.200 1.00 0.00 H new ATOM 0 HA ALA A 17 4.118 -2.999 2.692 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.590 -5.381 2.217 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.908 -4.547 0.801 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.652 -4.895 0.875 1.00 0.00 H new ATOM 215 N PRO A 18 5.921 -3.950 4.324 1.00 0.00 N ATOM 216 CA PRO A 18 4.611 -4.511 4.703 1.00 0.00 C ATOM 217 C PRO A 18 3.560 -3.470 5.120 1.00 0.00 C ATOM 218 O PRO A 18 2.397 -3.815 5.328 1.00 0.00 O ATOM 219 CB PRO A 18 4.955 -5.386 5.906 1.00 0.00 C ATOM 220 CG PRO A 18 6.148 -4.741 6.524 1.00 0.00 C ATOM 221 CD PRO A 18 6.931 -4.131 5.393 1.00 0.00 C ATOM 0 HA PRO A 18 4.157 -5.023 3.855 1.00 0.00 H new ATOM 0 HB2 PRO A 18 4.124 -5.434 6.609 1.00 0.00 H new ATOM 0 HB3 PRO A 18 5.174 -6.409 5.600 1.00 0.00 H new ATOM 0 HG2 PRO A 18 5.849 -3.980 7.245 1.00 0.00 H new ATOM 0 HG3 PRO A 18 6.750 -5.472 7.064 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.381 -3.182 5.684 1.00 0.00 H new ATOM 0 HD3 PRO A 18 7.743 -4.783 5.071 1.00 0.00 H new ATOM 229 N ALA A 19 3.960 -2.208 5.250 1.00 0.00 N ATOM 230 CA ALA A 19 3.042 -1.152 5.648 1.00 0.00 C ATOM 231 C ALA A 19 1.994 -0.911 4.581 1.00 0.00 C ATOM 232 O ALA A 19 0.794 -1.059 4.808 1.00 0.00 O ATOM 233 CB ALA A 19 3.805 0.130 5.956 1.00 0.00 C ATOM 0 H ALA A 19 4.916 -1.894 5.084 1.00 0.00 H new ATOM 0 HA ALA A 19 2.528 -1.473 6.554 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.103 0.909 6.252 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.509 -0.052 6.768 1.00 0.00 H new ATOM 0 HB3 ALA A 19 4.350 0.451 5.068 1.00 0.00 H new ATOM 239 N CYS A 20 2.482 -0.538 3.412 1.00 0.00 N ATOM 240 CA CYS A 20 1.660 -0.263 2.275 1.00 0.00 C ATOM 241 C CYS A 20 0.570 0.758 2.588 1.00 0.00 C ATOM 242 O CYS A 20 -0.613 0.521 2.340 1.00 0.00 O ATOM 243 CB CYS A 20 1.078 -1.546 1.729 1.00 0.00 C ATOM 244 SG CYS A 20 2.307 -2.612 0.929 1.00 0.00 S ATOM 0 H CYS A 20 3.480 -0.419 3.235 1.00 0.00 H new ATOM 0 HA CYS A 20 2.291 0.185 1.507 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.605 -2.097 2.542 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.295 -1.304 1.010 1.00 0.00 H new ATOM 0 HG CYS A 20 2.266 -2.431 -0.358 1.00 0.00 H new ATOM 249 N ARG A 21 0.983 1.898 3.129 1.00 0.00 N ATOM 250 CA ARG A 21 0.056 2.970 3.475 1.00 0.00 C ATOM 251 C ARG A 21 -0.582 3.568 2.228 1.00 0.00 C ATOM 252 O ARG A 21 0.000 3.556 1.145 1.00 0.00 O ATOM 253 CB ARG A 21 0.771 4.063 4.273 1.00 0.00 C ATOM 254 CG ARG A 21 1.361 3.571 5.586 1.00 0.00 C ATOM 255 CD ARG A 21 2.873 3.730 5.616 1.00 0.00 C ATOM 256 NE ARG A 21 3.276 5.134 5.596 1.00 0.00 N ATOM 257 CZ ARG A 21 3.108 5.968 6.621 1.00 0.00 C ATOM 258 NH1 ARG A 21 2.548 5.543 7.747 1.00 0.00 N ATOM 259 NH2 ARG A 21 3.503 7.230 6.518 1.00 0.00 N ATOM 0 H ARG A 21 1.960 2.105 3.339 1.00 0.00 H new ATOM 0 HA ARG A 21 -0.733 2.541 4.092 1.00 0.00 H new ATOM 0 HB2 ARG A 21 1.569 4.485 3.661 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.067 4.869 4.480 1.00 0.00 H new ATOM 0 HG2 ARG A 21 0.920 4.126 6.414 1.00 0.00 H new ATOM 0 HG3 ARG A 21 1.102 2.522 5.731 1.00 0.00 H new ATOM 0 HD2 ARG A 21 3.270 3.252 6.511 1.00 0.00 H new ATOM 0 HD3 ARG A 21 3.309 3.215 4.760 1.00 0.00 H new ATOM 0 HE ARG A 21 3.711 5.497 4.748 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.244 4.573 7.831 1.00 0.00 H new ATOM 0 HH12 ARG A 21 2.422 6.186 8.528 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.935 7.560 5.655 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.375 7.870 7.302 1.00 0.00 H new ATOM 273 N LEU A 22 -1.789 4.088 2.403 1.00 0.00 N ATOM 274 CA LEU A 22 -2.545 4.701 1.315 1.00 0.00 C ATOM 275 C LEU A 22 -1.666 5.632 0.498 1.00 0.00 C ATOM 276 O LEU A 22 -1.538 5.490 -0.718 1.00 0.00 O ATOM 277 CB LEU A 22 -3.755 5.473 1.857 1.00 0.00 C ATOM 278 CG LEU A 22 -4.577 6.211 0.796 1.00 0.00 C ATOM 279 CD1 LEU A 22 -6.060 6.154 1.135 1.00 0.00 C ATOM 280 CD2 LEU A 22 -4.112 7.653 0.670 1.00 0.00 C ATOM 0 H LEU A 22 -2.273 4.098 3.301 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.900 3.898 0.669 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.408 4.775 2.381 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.406 6.197 2.593 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.425 5.716 -0.163 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.629 6.683 0.370 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -6.385 5.114 1.174 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -6.230 6.624 2.104 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.707 8.162 -0.088 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.234 8.160 1.627 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.061 7.673 0.380 1.00 0.00 H new ATOM 292 N SER A 23 -1.072 6.588 1.186 1.00 0.00 N ATOM 293 CA SER A 23 -0.201 7.571 0.552 1.00 0.00 C ATOM 294 C SER A 23 0.940 6.911 -0.221 1.00 0.00 C ATOM 295 O SER A 23 1.477 7.492 -1.160 1.00 0.00 O ATOM 296 CB SER A 23 0.370 8.524 1.602 1.00 0.00 C ATOM 297 OG SER A 23 0.456 9.846 1.101 1.00 0.00 O ATOM 0 H SER A 23 -1.175 6.709 2.194 1.00 0.00 H new ATOM 0 HA SER A 23 -0.807 8.130 -0.161 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.260 8.510 2.491 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.359 8.183 1.907 1.00 0.00 H new ATOM 0 HG SER A 23 0.823 10.435 1.793 1.00 0.00 H new ATOM 303 N CYS A 24 1.331 5.712 0.195 1.00 0.00 N ATOM 304 CA CYS A 24 2.433 5.008 -0.454 1.00 0.00 C ATOM 305 C CYS A 24 1.940 4.078 -1.548 1.00 0.00 C ATOM 306 O CYS A 24 2.545 3.998 -2.616 1.00 0.00 O ATOM 307 CB CYS A 24 3.260 4.219 0.580 1.00 0.00 C ATOM 308 SG CYS A 24 4.855 3.578 -0.044 1.00 0.00 S ATOM 0 H CYS A 24 0.905 5.209 0.973 1.00 0.00 H new ATOM 0 HA CYS A 24 3.070 5.761 -0.917 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.454 4.863 1.438 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.663 3.381 0.939 1.00 0.00 H new ATOM 313 N CYS A 25 0.853 3.363 -1.294 1.00 0.00 N ATOM 314 CA CYS A 25 0.329 2.452 -2.284 1.00 0.00 C ATOM 315 C CYS A 25 0.000 3.167 -3.586 1.00 0.00 C ATOM 316 O CYS A 25 0.652 2.955 -4.608 1.00 0.00 O ATOM 317 CB CYS A 25 -0.879 1.703 -1.722 1.00 0.00 C ATOM 318 SG CYS A 25 -0.414 0.384 -0.574 1.00 0.00 S ATOM 0 H CYS A 25 0.327 3.399 -0.421 1.00 0.00 H new ATOM 0 HA CYS A 25 1.101 1.720 -2.521 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.533 2.409 -1.211 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.452 1.277 -2.546 1.00 0.00 H new ATOM 323 N SER A 26 -1.003 4.015 -3.542 1.00 0.00 N ATOM 324 CA SER A 26 -1.416 4.762 -4.716 1.00 0.00 C ATOM 325 C SER A 26 -0.453 5.893 -5.040 1.00 0.00 C ATOM 326 O SER A 26 0.031 6.020 -6.165 1.00 0.00 O ATOM 327 CB SER A 26 -2.841 5.264 -4.539 1.00 0.00 C ATOM 328 OG SER A 26 -2.913 6.291 -3.566 1.00 0.00 O ATOM 0 H SER A 26 -1.552 4.207 -2.704 1.00 0.00 H new ATOM 0 HA SER A 26 -1.393 4.089 -5.573 1.00 0.00 H new ATOM 0 HB2 SER A 26 -3.217 5.637 -5.492 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.485 4.436 -4.244 1.00 0.00 H new ATOM 0 HG SER A 26 -2.472 5.994 -2.743 1.00 0.00 H new ATOM 334 N LEU A 27 -0.201 6.714 -4.039 1.00 0.00 N ATOM 335 CA LEU A 27 0.686 7.865 -4.176 1.00 0.00 C ATOM 336 C LEU A 27 2.114 7.522 -3.761 1.00 0.00 C ATOM 337 O LEU A 27 2.784 8.314 -3.097 1.00 0.00 O ATOM 338 CB LEU A 27 0.162 9.025 -3.327 1.00 0.00 C ATOM 339 CG LEU A 27 0.964 10.326 -3.437 1.00 0.00 C ATOM 340 CD1 LEU A 27 0.166 11.387 -4.179 1.00 0.00 C ATOM 341 CD2 LEU A 27 1.363 10.827 -2.056 1.00 0.00 C ATOM 0 H LEU A 27 -0.602 6.607 -3.107 1.00 0.00 H new ATOM 0 HA LEU A 27 0.703 8.156 -5.226 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.870 9.227 -3.614 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.147 8.713 -2.283 1.00 0.00 H new ATOM 0 HG LEU A 27 1.872 10.121 -4.004 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.753 12.303 -4.246 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.068 11.031 -5.182 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.760 11.588 -3.641 1.00 0.00 H new ATOM 0 HD21 LEU A 27 1.932 11.752 -2.155 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.467 11.013 -1.464 1.00 0.00 H new ATOM 0 HD23 LEU A 27 1.976 10.075 -1.559 1.00 0.00 H new ATOM 353 N GLY A 28 2.579 6.341 -4.150 1.00 0.00 N ATOM 354 CA GLY A 28 3.924 5.927 -3.801 1.00 0.00 C ATOM 355 C GLY A 28 4.377 4.705 -4.575 1.00 0.00 C ATOM 356 O GLY A 28 3.669 4.309 -5.525 1.00 0.00 O ATOM 357 OXT GLY A 28 5.438 4.144 -4.231 1.00 0.00 O ATOM 0 H GLY A 28 2.050 5.664 -4.700 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.614 6.749 -3.991 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.969 5.713 -2.733 1.00 0.00 H new