USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 91 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 20 ASN : amide:sc= 1.06 K(o=1.2,f=-11!) USER MOD Set 1.2: A 23 THR OG1 : rot 180:sc= 0.141 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HD1:sc= -0.0938 X(o=-0.094,f=-0.094) USER MOD Single : A 24 ASN : amide:sc= 0.165 K(o=0.16,f=-0.54) USER MOD Single : A 26 SER OG : rot 33:sc= 1.04 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.014) USER MOD ----------------------------------------------------------------- ATOM 245 N VAL A 16 5.683 1.110 2.787 1.00 0.00 N ATOM 246 CA VAL A 16 4.488 0.260 2.683 1.00 0.00 C ATOM 247 C VAL A 16 3.867 0.456 1.305 1.00 0.00 C ATOM 248 O VAL A 16 3.847 1.565 0.768 1.00 0.00 O ATOM 249 CB VAL A 16 3.473 0.605 3.800 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.022 0.175 3.521 1.00 0.00 C ATOM 251 CG2 VAL A 16 3.893 -0.095 5.097 1.00 0.00 C ATOM 0 HA VAL A 16 4.769 -0.786 2.809 1.00 0.00 H new ATOM 0 HB VAL A 16 3.488 1.693 3.864 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.390 0.461 4.362 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.665 0.665 2.615 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.982 -0.906 3.388 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.181 0.145 5.887 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.910 -1.173 4.939 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.887 0.245 5.389 1.00 0.00 H new ATOM 261 N TYR A 17 3.367 -0.640 0.734 1.00 0.00 N ATOM 262 CA TYR A 17 2.720 -0.632 -0.573 1.00 0.00 C ATOM 263 C TYR A 17 1.641 -1.717 -0.659 1.00 0.00 C ATOM 264 O TYR A 17 1.438 -2.504 0.268 1.00 0.00 O ATOM 265 CB TYR A 17 3.806 -0.807 -1.655 1.00 0.00 C ATOM 266 CG TYR A 17 4.557 -2.125 -1.627 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.669 -2.244 -0.776 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.188 -3.198 -2.467 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.435 -3.421 -0.773 1.00 0.00 C ATOM 270 CE2 TYR A 17 4.965 -4.374 -2.486 1.00 0.00 C ATOM 271 CZ TYR A 17 6.099 -4.480 -1.644 1.00 0.00 C ATOM 272 OH TYR A 17 6.847 -5.617 -1.638 1.00 0.00 O ATOM 0 H TYR A 17 3.401 -1.562 1.169 1.00 0.00 H new ATOM 0 HA TYR A 17 2.210 0.318 -0.733 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.339 -0.697 -2.634 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.528 0.003 -1.554 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.936 -1.427 -0.122 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.312 -3.118 -3.094 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.279 -3.516 -0.106 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.697 -5.191 -3.140 1.00 0.00 H new ATOM 0 HH TYR A 17 6.486 -6.250 -2.293 1.00 0.00 H new ATOM 282 N TYR A 18 0.987 -1.779 -1.816 1.00 0.00 N ATOM 283 CA TYR A 18 -0.163 -2.623 -2.108 1.00 0.00 C ATOM 284 C TYR A 18 0.086 -3.470 -3.350 1.00 0.00 C ATOM 285 O TYR A 18 0.151 -2.965 -4.473 1.00 0.00 O ATOM 286 CB TYR A 18 -1.406 -1.735 -2.203 1.00 0.00 C ATOM 287 CG TYR A 18 -1.632 -1.028 -0.888 1.00 0.00 C ATOM 288 CD1 TYR A 18 -2.122 -1.768 0.202 1.00 0.00 C ATOM 289 CD2 TYR A 18 -1.206 0.302 -0.704 1.00 0.00 C ATOM 290 CE1 TYR A 18 -2.272 -1.166 1.459 1.00 0.00 C ATOM 291 CE2 TYR A 18 -1.259 0.874 0.575 1.00 0.00 C ATOM 292 CZ TYR A 18 -1.824 0.157 1.653 1.00 0.00 C ATOM 293 OH TYR A 18 -1.947 0.721 2.883 1.00 0.00 O ATOM 0 H TYR A 18 1.262 -1.210 -2.617 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.331 -3.340 -1.305 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.282 -1.004 -3.002 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.277 -2.339 -2.456 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.385 -2.807 0.070 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.841 0.877 -1.542 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.727 -1.711 2.273 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -0.866 1.867 0.737 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.594 1.635 2.861 1.00 0.00 H new ATOM 303 N PHE A 19 0.223 -4.777 -3.131 1.00 0.00 N ATOM 304 CA PHE A 19 0.668 -5.767 -4.101 1.00 0.00 C ATOM 305 C PHE A 19 -0.466 -6.696 -4.524 1.00 0.00 C ATOM 306 O PHE A 19 -1.113 -7.320 -3.683 1.00 0.00 O ATOM 307 CB PHE A 19 1.777 -6.578 -3.437 1.00 0.00 C ATOM 308 CG PHE A 19 2.456 -7.607 -4.311 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.463 -7.204 -5.204 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.124 -8.971 -4.195 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.150 -8.159 -5.969 1.00 0.00 C ATOM 312 CE2 PHE A 19 2.813 -9.927 -4.963 1.00 0.00 C ATOM 313 CZ PHE A 19 3.824 -9.522 -5.850 1.00 0.00 C ATOM 0 H PHE A 19 0.015 -5.192 -2.223 1.00 0.00 H new ATOM 0 HA PHE A 19 1.020 -5.264 -5.002 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.534 -5.887 -3.067 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.358 -7.087 -2.568 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.709 -6.157 -5.302 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.342 -9.282 -3.518 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.929 -7.847 -6.649 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.564 -10.974 -4.871 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.351 -10.257 -6.440 1.00 0.00 H new ATOM 323 N ASN A 20 -0.694 -6.799 -5.829 1.00 0.00 N ATOM 324 CA ASN A 20 -1.578 -7.785 -6.421 1.00 0.00 C ATOM 325 C ASN A 20 -0.865 -9.145 -6.455 1.00 0.00 C ATOM 326 O ASN A 20 -0.006 -9.374 -7.305 1.00 0.00 O ATOM 327 CB ASN A 20 -1.988 -7.297 -7.814 1.00 0.00 C ATOM 328 CG ASN A 20 -3.074 -8.175 -8.404 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.913 -9.377 -8.545 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.214 -7.613 -8.744 1.00 0.00 N ATOM 0 H ASN A 20 -0.258 -6.184 -6.516 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.486 -7.912 -5.831 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.342 -6.268 -7.752 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.119 -7.296 -8.472 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.969 -8.182 -9.128 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.343 -6.608 -8.624 1.00 0.00 H new ATOM 337 N HIS A 21 -1.213 -10.059 -5.547 1.00 0.00 N ATOM 338 CA HIS A 21 -0.613 -11.397 -5.472 1.00 0.00 C ATOM 339 C HIS A 21 -1.111 -12.377 -6.553 1.00 0.00 C ATOM 340 O HIS A 21 -0.879 -13.579 -6.434 1.00 0.00 O ATOM 341 CB HIS A 21 -0.726 -11.937 -4.037 1.00 0.00 C ATOM 342 CG HIS A 21 -2.121 -11.987 -3.469 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.601 -11.133 -2.480 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.091 -12.888 -3.798 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.856 -11.528 -2.234 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.178 -12.585 -3.005 1.00 0.00 N ATOM 0 H HIS A 21 -1.925 -9.892 -4.836 1.00 0.00 H new ATOM 0 HA HIS A 21 0.446 -11.298 -5.710 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.306 -12.943 -4.012 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.109 -11.318 -3.385 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -3.022 -13.678 -4.531 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.518 -11.064 -1.518 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.072 -13.076 -3.003 1.00 0.00 H new ATOM 354 N ILE A 22 -1.765 -11.878 -7.612 1.00 0.00 N ATOM 355 CA ILE A 22 -2.118 -12.638 -8.820 1.00 0.00 C ATOM 356 C ILE A 22 -1.311 -12.125 -10.031 1.00 0.00 C ATOM 357 O ILE A 22 -0.836 -12.934 -10.826 1.00 0.00 O ATOM 358 CB ILE A 22 -3.650 -12.605 -9.063 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.433 -13.049 -7.801 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.014 -13.489 -10.272 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.960 -12.969 -7.931 1.00 0.00 C ATOM 0 H ILE A 22 -2.072 -10.906 -7.653 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.848 -13.684 -8.676 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.937 -11.576 -9.281 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.156 -14.076 -7.561 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.121 -12.430 -6.960 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.092 -13.459 -10.434 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.503 -13.118 -11.161 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.705 -14.516 -10.078 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.422 -13.299 -7.001 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.254 -11.940 -8.137 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.290 -13.611 -8.748 1.00 0.00 H new ATOM 373 N THR A 23 -1.113 -10.804 -10.167 1.00 0.00 N ATOM 374 CA THR A 23 -0.403 -10.189 -11.307 1.00 0.00 C ATOM 375 C THR A 23 1.012 -9.695 -10.989 1.00 0.00 C ATOM 376 O THR A 23 1.805 -9.543 -11.917 1.00 0.00 O ATOM 377 CB THR A 23 -1.184 -9.002 -11.896 1.00 0.00 C ATOM 378 OG1 THR A 23 -1.183 -7.911 -10.999 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.636 -9.340 -12.240 1.00 0.00 C ATOM 0 H THR A 23 -1.444 -10.123 -9.483 1.00 0.00 H new ATOM 0 HA THR A 23 -0.325 -11.005 -12.025 1.00 0.00 H new ATOM 0 HB THR A 23 -0.670 -8.745 -12.822 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.683 -7.165 -11.391 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.127 -8.458 -12.650 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.658 -10.143 -12.976 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.159 -9.660 -11.338 1.00 0.00 H new ATOM 387 N ASN A 24 1.340 -9.471 -9.708 1.00 0.00 N ATOM 388 CA ASN A 24 2.551 -8.836 -9.163 1.00 0.00 C ATOM 389 C ASN A 24 2.542 -7.292 -9.223 1.00 0.00 C ATOM 390 O ASN A 24 3.530 -6.673 -8.831 1.00 0.00 O ATOM 391 CB ASN A 24 3.857 -9.433 -9.735 1.00 0.00 C ATOM 392 CG ASN A 24 3.903 -10.953 -9.713 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.327 -11.569 -8.748 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.474 -11.586 -10.785 1.00 0.00 N ATOM 0 H ASN A 24 0.708 -9.755 -8.959 1.00 0.00 H new ATOM 0 HA ASN A 24 2.529 -9.083 -8.102 1.00 0.00 H new ATOM 0 HB2 ASN A 24 3.982 -9.091 -10.762 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.702 -9.046 -9.165 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.493 -12.605 -10.817 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.123 -11.057 -11.583 1.00 0.00 H new ATOM 401 N ALA A 25 1.457 -6.652 -9.692 1.00 0.00 N ATOM 402 CA ALA A 25 1.354 -5.186 -9.712 1.00 0.00 C ATOM 403 C ALA A 25 1.460 -4.582 -8.297 1.00 0.00 C ATOM 404 O ALA A 25 0.751 -5.012 -7.388 1.00 0.00 O ATOM 405 CB ALA A 25 0.036 -4.787 -10.384 1.00 0.00 C ATOM 0 H ALA A 25 0.637 -7.131 -10.063 1.00 0.00 H new ATOM 0 HA ALA A 25 2.191 -4.785 -10.284 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.048 -3.700 -10.403 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.017 -5.170 -11.404 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.800 -5.206 -9.823 1.00 0.00 H new ATOM 411 N SER A 26 2.325 -3.577 -8.108 1.00 0.00 N ATOM 412 CA SER A 26 2.636 -2.964 -6.809 1.00 0.00 C ATOM 413 C SER A 26 2.387 -1.455 -6.829 1.00 0.00 C ATOM 414 O SER A 26 3.077 -0.743 -7.564 1.00 0.00 O ATOM 415 CB SER A 26 4.100 -3.222 -6.435 1.00 0.00 C ATOM 416 OG SER A 26 4.950 -2.632 -7.401 1.00 0.00 O ATOM 0 H SER A 26 2.844 -3.155 -8.878 1.00 0.00 H new ATOM 0 HA SER A 26 1.978 -3.419 -6.069 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.312 -2.808 -5.449 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.287 -4.294 -6.378 1.00 0.00 H new ATOM 0 HG SER A 26 4.534 -1.815 -7.747 1.00 0.00 H new ATOM 422 N GLN A 27 1.480 -0.972 -5.975 1.00 0.00 N ATOM 423 CA GLN A 27 1.067 0.433 -5.924 1.00 0.00 C ATOM 424 C GLN A 27 1.365 1.042 -4.555 1.00 0.00 C ATOM 425 O GLN A 27 1.215 0.386 -3.525 1.00 0.00 O ATOM 426 CB GLN A 27 -0.444 0.552 -6.186 1.00 0.00 C ATOM 427 CG GLN A 27 -0.972 -0.147 -7.443 1.00 0.00 C ATOM 428 CD GLN A 27 -0.104 -0.010 -8.693 1.00 0.00 C ATOM 429 OE1 GLN A 27 0.335 -0.999 -9.264 1.00 0.00 O ATOM 430 NE2 GLN A 27 0.160 1.190 -9.169 1.00 0.00 N ATOM 0 H GLN A 27 1.004 -1.557 -5.288 1.00 0.00 H new ATOM 0 HA GLN A 27 1.628 0.968 -6.690 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.974 0.149 -5.323 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.698 1.610 -6.251 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.094 -1.207 -7.222 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.963 0.248 -7.667 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.204 2.017 -8.696 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.728 1.291 -10.010 1.00 0.00 H new