USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 100 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 14 GLN : amide:sc=-0.00362 X(o=-0.0036,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 17 THR OG1 : rot 70:sc= 0.947 USER MOD Single : A 18 SER OG : rot -61:sc= -0.514! USER MOD Single : A 23 CYS SG : rot -170:sc= -1.02 USER MOD ----------------------------------------------------------------- ATOM 175 N LEU A 12 22.627 -30.972 11.466 1.00 0.00 N ATOM 176 CA LEU A 12 22.142 -30.271 10.249 1.00 0.00 C ATOM 177 C LEU A 12 20.745 -30.800 9.916 1.00 0.00 C ATOM 178 O LEU A 12 19.805 -30.045 9.766 1.00 0.00 O ATOM 179 CB LEU A 12 23.115 -30.517 9.076 1.00 0.00 C ATOM 180 CG LEU A 12 24.196 -29.412 9.008 1.00 0.00 C ATOM 181 CD1 LEU A 12 23.616 -28.130 8.383 1.00 0.00 C ATOM 182 CD2 LEU A 12 24.741 -29.096 10.415 1.00 0.00 C ATOM 0 HA LEU A 12 22.094 -29.196 10.423 1.00 0.00 H new ATOM 0 HB2 LEU A 12 23.592 -31.490 9.193 1.00 0.00 H new ATOM 0 HB3 LEU A 12 22.560 -30.545 8.139 1.00 0.00 H new ATOM 0 HG LEU A 12 25.012 -29.778 8.385 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.389 -27.363 8.343 1.00 0.00 H new ATOM 0 HD12 LEU A 12 23.264 -28.344 7.374 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.783 -27.774 8.990 1.00 0.00 H new ATOM 0 HD21 LEU A 12 25.500 -28.317 10.345 1.00 0.00 H new ATOM 0 HD22 LEU A 12 23.926 -28.753 11.052 1.00 0.00 H new ATOM 0 HD23 LEU A 12 25.183 -29.995 10.844 1.00 0.00 H new ATOM 194 N ILE A 13 20.595 -32.093 9.821 1.00 0.00 N ATOM 195 CA ILE A 13 19.252 -32.657 9.523 1.00 0.00 C ATOM 196 C ILE A 13 18.250 -32.034 10.495 1.00 0.00 C ATOM 197 O ILE A 13 17.200 -31.561 10.108 1.00 0.00 O ATOM 198 CB ILE A 13 19.281 -34.178 9.707 1.00 0.00 C ATOM 199 CG1 ILE A 13 20.145 -34.802 8.610 1.00 0.00 C ATOM 200 CG2 ILE A 13 17.858 -34.736 9.615 1.00 0.00 C ATOM 201 CD1 ILE A 13 20.415 -36.269 8.947 1.00 0.00 C ATOM 0 H ILE A 13 21.341 -32.779 9.936 1.00 0.00 H new ATOM 0 HA ILE A 13 18.965 -32.436 8.495 1.00 0.00 H new ATOM 0 HB ILE A 13 19.699 -34.418 10.685 1.00 0.00 H new ATOM 0 HG12 ILE A 13 19.640 -34.726 7.647 1.00 0.00 H new ATOM 0 HG13 ILE A 13 21.086 -34.259 8.520 1.00 0.00 H new ATOM 0 HG21 ILE A 13 17.882 -35.818 9.746 1.00 0.00 H new ATOM 0 HG22 ILE A 13 17.241 -34.290 10.395 1.00 0.00 H new ATOM 0 HG23 ILE A 13 17.436 -34.498 8.638 1.00 0.00 H new ATOM 0 HD11 ILE A 13 21.031 -36.714 8.166 1.00 0.00 H new ATOM 0 HD12 ILE A 13 20.938 -36.333 9.901 1.00 0.00 H new ATOM 0 HD13 ILE A 13 19.469 -36.807 9.015 1.00 0.00 H new ATOM 213 N GLN A 14 18.583 -32.020 11.756 1.00 0.00 N ATOM 214 CA GLN A 14 17.675 -31.418 12.768 1.00 0.00 C ATOM 215 C GLN A 14 17.465 -29.938 12.435 1.00 0.00 C ATOM 216 O GLN A 14 16.352 -29.451 12.394 1.00 0.00 O ATOM 217 CB GLN A 14 18.311 -31.553 14.151 1.00 0.00 C ATOM 218 CG GLN A 14 18.172 -32.998 14.639 1.00 0.00 C ATOM 219 CD GLN A 14 18.793 -33.132 16.030 1.00 0.00 C ATOM 220 OE1 GLN A 14 19.679 -33.938 16.238 1.00 0.00 O ATOM 221 NE2 GLN A 14 18.365 -32.370 16.999 1.00 0.00 N ATOM 0 H GLN A 14 19.451 -32.403 12.130 1.00 0.00 H new ATOM 0 HA GLN A 14 16.713 -31.930 12.760 1.00 0.00 H new ATOM 0 HB2 GLN A 14 19.363 -31.272 14.108 1.00 0.00 H new ATOM 0 HB3 GLN A 14 17.828 -30.873 14.853 1.00 0.00 H new ATOM 0 HG2 GLN A 14 17.120 -33.282 14.670 1.00 0.00 H new ATOM 0 HG3 GLN A 14 18.665 -33.677 13.943 1.00 0.00 H new ATOM 0 HE21 GLN A 14 17.622 -31.693 16.825 1.00 0.00 H new ATOM 0 HE22 GLN A 14 18.774 -32.451 17.930 1.00 0.00 H new ATOM 230 N GLN A 15 18.529 -29.219 12.189 1.00 0.00 N ATOM 231 CA GLN A 15 18.394 -27.771 11.852 1.00 0.00 C ATOM 232 C GLN A 15 17.581 -27.626 10.563 1.00 0.00 C ATOM 233 O GLN A 15 16.534 -27.011 10.543 1.00 0.00 O ATOM 234 CB GLN A 15 19.781 -27.155 11.646 1.00 0.00 C ATOM 235 CG GLN A 15 20.471 -26.955 12.998 1.00 0.00 C ATOM 236 CD GLN A 15 21.753 -26.145 12.799 1.00 0.00 C ATOM 237 OE1 GLN A 15 22.787 -26.691 12.471 1.00 0.00 O ATOM 238 NE2 GLN A 15 21.729 -24.853 12.987 1.00 0.00 N ATOM 0 H GLN A 15 19.486 -29.572 12.207 1.00 0.00 H new ATOM 0 HA GLN A 15 17.888 -27.256 12.669 1.00 0.00 H new ATOM 0 HB2 GLN A 15 20.386 -27.804 11.012 1.00 0.00 H new ATOM 0 HB3 GLN A 15 19.691 -26.199 11.130 1.00 0.00 H new ATOM 0 HG2 GLN A 15 19.803 -26.437 13.686 1.00 0.00 H new ATOM 0 HG3 GLN A 15 20.704 -27.921 13.446 1.00 0.00 H new ATOM 0 HE21 GLN A 15 20.861 -24.394 13.262 1.00 0.00 H new ATOM 0 HE22 GLN A 15 22.578 -24.303 12.858 1.00 0.00 H new ATOM 247 N ALA A 16 18.052 -28.190 9.483 1.00 0.00 N ATOM 248 CA ALA A 16 17.299 -28.081 8.203 1.00 0.00 C ATOM 249 C ALA A 16 15.890 -28.640 8.407 1.00 0.00 C ATOM 250 O ALA A 16 14.929 -28.146 7.856 1.00 0.00 O ATOM 251 CB ALA A 16 18.016 -28.877 7.116 1.00 0.00 C ATOM 0 H ALA A 16 18.922 -28.719 9.433 1.00 0.00 H new ATOM 0 HA ALA A 16 17.240 -27.036 7.898 1.00 0.00 H new ATOM 0 HB1 ALA A 16 17.463 -28.795 6.180 1.00 0.00 H new ATOM 0 HB2 ALA A 16 19.022 -28.481 6.978 1.00 0.00 H new ATOM 0 HB3 ALA A 16 18.076 -29.924 7.412 1.00 0.00 H new ATOM 257 N THR A 17 15.760 -29.648 9.224 1.00 0.00 N ATOM 258 CA THR A 17 14.408 -30.212 9.489 1.00 0.00 C ATOM 259 C THR A 17 13.624 -29.162 10.266 1.00 0.00 C ATOM 260 O THR A 17 12.528 -28.787 9.906 1.00 0.00 O ATOM 261 CB THR A 17 14.520 -31.487 10.329 1.00 0.00 C ATOM 262 OG1 THR A 17 15.098 -32.520 9.544 1.00 0.00 O ATOM 263 CG2 THR A 17 13.128 -31.917 10.802 1.00 0.00 C ATOM 0 H THR A 17 16.528 -30.104 9.717 1.00 0.00 H new ATOM 0 HA THR A 17 13.911 -30.462 8.552 1.00 0.00 H new ATOM 0 HB THR A 17 15.150 -31.295 11.197 1.00 0.00 H new ATOM 0 HG1 THR A 17 16.041 -32.314 9.375 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.211 -32.825 11.400 1.00 0.00 H new ATOM 0 HG22 THR A 17 12.688 -31.124 11.406 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.493 -32.109 9.937 1.00 0.00 H new ATOM 271 N SER A 18 14.193 -28.688 11.338 1.00 0.00 N ATOM 272 CA SER A 18 13.509 -27.657 12.160 1.00 0.00 C ATOM 273 C SER A 18 12.922 -26.577 11.238 1.00 0.00 C ATOM 274 O SER A 18 11.731 -26.541 11.002 1.00 0.00 O ATOM 275 CB SER A 18 14.526 -27.043 13.127 1.00 0.00 C ATOM 276 OG SER A 18 15.382 -26.161 12.417 1.00 0.00 O ATOM 0 H SER A 18 15.110 -28.974 11.681 1.00 0.00 H new ATOM 0 HA SER A 18 12.696 -28.105 12.732 1.00 0.00 H new ATOM 0 HB2 SER A 18 14.009 -26.504 13.921 1.00 0.00 H new ATOM 0 HB3 SER A 18 15.111 -27.829 13.604 1.00 0.00 H new ATOM 0 HG SER A 18 15.868 -26.661 11.728 1.00 0.00 H new ATOM 282 N ILE A 19 13.739 -25.700 10.713 1.00 0.00 N ATOM 283 CA ILE A 19 13.241 -24.619 9.809 1.00 0.00 C ATOM 284 C ILE A 19 12.130 -25.121 8.868 1.00 0.00 C ATOM 285 O ILE A 19 11.107 -24.483 8.723 1.00 0.00 O ATOM 286 CB ILE A 19 14.462 -24.104 8.999 1.00 0.00 C ATOM 287 CG1 ILE A 19 15.210 -23.036 9.807 1.00 0.00 C ATOM 288 CG2 ILE A 19 14.036 -23.482 7.661 1.00 0.00 C ATOM 289 CD1 ILE A 19 15.828 -23.658 11.058 1.00 0.00 C ATOM 0 H ILE A 19 14.746 -25.687 10.875 1.00 0.00 H new ATOM 0 HA ILE A 19 12.796 -23.817 10.399 1.00 0.00 H new ATOM 0 HB ILE A 19 15.104 -24.962 8.802 1.00 0.00 H new ATOM 0 HG12 ILE A 19 15.990 -22.585 9.193 1.00 0.00 H new ATOM 0 HG13 ILE A 19 14.525 -22.237 10.090 1.00 0.00 H new ATOM 0 HG21 ILE A 19 14.918 -23.134 7.124 1.00 0.00 H new ATOM 0 HG22 ILE A 19 13.518 -24.230 7.061 1.00 0.00 H new ATOM 0 HG23 ILE A 19 13.369 -22.640 7.847 1.00 0.00 H new ATOM 0 HD11 ILE A 19 16.356 -22.890 11.623 1.00 0.00 H new ATOM 0 HD12 ILE A 19 15.041 -24.088 11.678 1.00 0.00 H new ATOM 0 HD13 ILE A 19 16.529 -24.441 10.767 1.00 0.00 H new ATOM 301 N GLU A 20 12.320 -26.228 8.209 1.00 0.00 N ATOM 302 CA GLU A 20 11.264 -26.709 7.268 1.00 0.00 C ATOM 303 C GLU A 20 9.887 -26.675 7.946 1.00 0.00 C ATOM 304 O GLU A 20 8.973 -26.036 7.467 1.00 0.00 O ATOM 305 CB GLU A 20 11.585 -28.141 6.813 1.00 0.00 C ATOM 306 CG GLU A 20 12.647 -28.108 5.711 1.00 0.00 C ATOM 307 CD GLU A 20 13.033 -29.539 5.329 1.00 0.00 C ATOM 308 OE1 GLU A 20 12.185 -30.410 5.439 1.00 0.00 O ATOM 309 OE2 GLU A 20 14.169 -29.740 4.935 1.00 0.00 O ATOM 0 H GLU A 20 13.150 -26.817 8.277 1.00 0.00 H new ATOM 0 HA GLU A 20 11.243 -26.051 6.400 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.942 -28.730 7.658 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.681 -28.627 6.446 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.264 -27.578 4.839 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.526 -27.563 6.055 1.00 0.00 H new ATOM 316 N ARG A 21 9.722 -27.365 9.040 1.00 0.00 N ATOM 317 CA ARG A 21 8.394 -27.382 9.718 1.00 0.00 C ATOM 318 C ARG A 21 8.186 -26.107 10.548 1.00 0.00 C ATOM 319 O ARG A 21 7.072 -25.735 10.855 1.00 0.00 O ATOM 320 CB ARG A 21 8.320 -28.597 10.646 1.00 0.00 C ATOM 321 CG ARG A 21 8.636 -29.874 9.857 1.00 0.00 C ATOM 322 CD ARG A 21 7.562 -30.126 8.782 1.00 0.00 C ATOM 323 NE ARG A 21 7.997 -29.505 7.492 1.00 0.00 N ATOM 324 CZ ARG A 21 8.539 -30.238 6.552 1.00 0.00 C ATOM 325 NH1 ARG A 21 7.908 -30.424 5.426 1.00 0.00 N ATOM 326 NH2 ARG A 21 9.707 -30.789 6.744 1.00 0.00 N ATOM 0 H ARG A 21 10.449 -27.918 9.495 1.00 0.00 H new ATOM 0 HA ARG A 21 7.616 -27.435 8.956 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.027 -28.482 11.468 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.326 -28.668 11.088 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.615 -29.785 9.387 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.685 -30.725 10.536 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.408 -31.197 8.649 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.608 -29.704 9.099 1.00 0.00 H new ATOM 0 HE ARG A 21 7.870 -28.504 7.344 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.993 -29.999 5.278 1.00 0.00 H new ATOM 0 HH12 ARG A 21 8.330 -30.995 4.693 1.00 0.00 H new ATOM 0 HH21 ARG A 21 10.198 -30.649 7.627 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.128 -31.360 6.011 1.00 0.00 H new ATOM 340 N LEU A 22 9.245 -25.455 10.938 1.00 0.00 N ATOM 341 CA LEU A 22 9.108 -24.225 11.777 1.00 0.00 C ATOM 342 C LEU A 22 8.889 -22.980 10.900 1.00 0.00 C ATOM 343 O LEU A 22 8.203 -22.058 11.287 1.00 0.00 O ATOM 344 CB LEU A 22 10.399 -24.054 12.601 1.00 0.00 C ATOM 345 CG LEU A 22 10.304 -24.813 13.936 1.00 0.00 C ATOM 346 CD1 LEU A 22 10.028 -26.296 13.685 1.00 0.00 C ATOM 347 CD2 LEU A 22 11.631 -24.674 14.689 1.00 0.00 C ATOM 0 H LEU A 22 10.204 -25.719 10.713 1.00 0.00 H new ATOM 0 HA LEU A 22 8.244 -24.332 12.432 1.00 0.00 H new ATOM 0 HB2 LEU A 22 11.251 -24.421 12.029 1.00 0.00 H new ATOM 0 HB3 LEU A 22 10.576 -22.995 12.792 1.00 0.00 H new ATOM 0 HG LEU A 22 9.489 -24.392 14.525 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.963 -26.820 14.638 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.087 -26.405 13.146 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.837 -26.721 13.091 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.570 -25.210 15.636 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.437 -25.093 14.086 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.832 -23.620 14.881 1.00 0.00 H new ATOM 359 N CYS A 23 9.497 -22.931 9.746 1.00 0.00 N ATOM 360 CA CYS A 23 9.356 -21.725 8.873 1.00 0.00 C ATOM 361 C CYS A 23 8.251 -21.909 7.827 1.00 0.00 C ATOM 362 O CYS A 23 7.808 -20.952 7.224 1.00 0.00 O ATOM 363 CB CYS A 23 10.680 -21.481 8.163 1.00 0.00 C ATOM 364 SG CYS A 23 11.943 -21.016 9.378 1.00 0.00 S ATOM 0 H CYS A 23 10.086 -23.673 9.368 1.00 0.00 H new ATOM 0 HA CYS A 23 9.086 -20.875 9.500 1.00 0.00 H new ATOM 0 HB2 CYS A 23 10.989 -22.379 7.628 1.00 0.00 H new ATOM 0 HB3 CYS A 23 10.566 -20.691 7.421 1.00 0.00 H new ATOM 0 HG CYS A 23 13.010 -20.606 8.759 1.00 0.00 H new