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 Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 0.739 K(o=0.74,f=-9.5!) USER MOD Single : A 21 HIS : no HD1:sc= -0.14 X(o=-0.14,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.145 USER MOD Single : A 24 ASN : amide:sc= 0.257 X(o=0.26,f=0) USER MOD Single : A 26 SER OG : rot 27:sc= 0.439 USER MOD Single : A 27 GLN : amide:sc= -0.242 K(o=-0.24,f=-4.2!) USER MOD ----------------------------------------------------------------- ATOM 245 N VAL A 16 6.084 1.215 2.305 1.00 0.00 N ATOM 246 CA VAL A 16 4.804 0.495 2.265 1.00 0.00 C ATOM 247 C VAL A 16 4.075 0.795 0.959 1.00 0.00 C ATOM 248 O VAL A 16 4.118 1.905 0.433 1.00 0.00 O ATOM 249 CB VAL A 16 3.943 0.849 3.499 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.451 0.492 3.371 1.00 0.00 C ATOM 251 CG2 VAL A 16 4.483 0.078 4.709 1.00 0.00 C ATOM 0 HA VAL A 16 4.996 -0.577 2.301 1.00 0.00 H new ATOM 0 HB VAL A 16 4.010 1.932 3.603 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.929 0.777 4.284 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.020 1.027 2.525 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.346 -0.581 3.213 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.886 0.317 5.589 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.427 -0.993 4.513 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.521 0.361 4.887 1.00 0.00 H new ATOM 261 N TYR A 17 3.422 -0.243 0.441 1.00 0.00 N ATOM 262 CA TYR A 17 2.670 -0.256 -0.809 1.00 0.00 C ATOM 263 C TYR A 17 1.606 -1.360 -0.735 1.00 0.00 C ATOM 264 O TYR A 17 1.546 -2.096 0.248 1.00 0.00 O ATOM 265 CB TYR A 17 3.672 -0.520 -1.957 1.00 0.00 C ATOM 266 CG TYR A 17 4.427 -1.842 -1.903 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.528 -1.956 -1.037 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.102 -2.922 -2.754 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.310 -3.121 -1.018 1.00 0.00 C ATOM 270 CE2 TYR A 17 4.914 -4.073 -2.769 1.00 0.00 C ATOM 271 CZ TYR A 17 6.023 -4.174 -1.904 1.00 0.00 C ATOM 272 OH TYR A 17 6.801 -5.290 -1.910 1.00 0.00 O ATOM 0 H TYR A 17 3.403 -1.149 0.910 1.00 0.00 H new ATOM 0 HA TYR A 17 2.163 0.693 -0.984 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.130 -0.474 -2.902 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.401 0.290 -1.968 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.775 -1.137 -0.378 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.232 -2.865 -3.392 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.132 -3.209 -0.323 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.686 -4.882 -3.447 1.00 0.00 H new ATOM 0 HH TYR A 17 6.464 -5.920 -2.581 1.00 0.00 H new ATOM 282 N TYR A 18 0.805 -1.526 -1.785 1.00 0.00 N ATOM 283 CA TYR A 18 -0.112 -2.649 -1.983 1.00 0.00 C ATOM 284 C TYR A 18 0.339 -3.483 -3.175 1.00 0.00 C ATOM 285 O TYR A 18 0.736 -2.949 -4.211 1.00 0.00 O ATOM 286 CB TYR A 18 -1.556 -2.160 -2.155 1.00 0.00 C ATOM 287 CG TYR A 18 -2.142 -1.710 -0.837 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.591 -0.592 -0.196 1.00 0.00 C ATOM 289 CD2 TYR A 18 -3.159 -2.447 -0.201 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.969 -0.272 1.104 1.00 0.00 C ATOM 291 CE2 TYR A 18 -3.663 -2.024 1.044 1.00 0.00 C ATOM 292 CZ TYR A 18 -3.060 -0.933 1.710 1.00 0.00 C ATOM 293 OH TYR A 18 -3.577 -0.469 2.880 1.00 0.00 O ATOM 0 H TYR A 18 0.775 -0.855 -2.553 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.090 -3.279 -1.094 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.581 -1.335 -2.867 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.166 -2.961 -2.573 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.870 0.024 -0.713 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.553 -3.337 -0.668 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.426 0.484 1.652 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -4.507 -2.531 1.488 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.323 -1.040 3.157 1.00 0.00 H new ATOM 303 N PHE A 19 0.274 -4.804 -3.015 1.00 0.00 N ATOM 304 CA PHE A 19 0.814 -5.780 -3.948 1.00 0.00 C ATOM 305 C PHE A 19 -0.263 -6.780 -4.344 1.00 0.00 C ATOM 306 O PHE A 19 -0.900 -7.380 -3.475 1.00 0.00 O ATOM 307 CB PHE A 19 1.983 -6.490 -3.271 1.00 0.00 C ATOM 308 CG PHE A 19 2.694 -7.510 -4.138 1.00 0.00 C ATOM 309 CD1 PHE A 19 3.532 -7.084 -5.186 1.00 0.00 C ATOM 310 CD2 PHE A 19 2.529 -8.886 -3.893 1.00 0.00 C ATOM 311 CE1 PHE A 19 4.217 -8.029 -5.969 1.00 0.00 C ATOM 312 CE2 PHE A 19 3.217 -9.832 -4.675 1.00 0.00 C ATOM 313 CZ PHE A 19 4.062 -9.403 -5.712 1.00 0.00 C ATOM 0 H PHE A 19 -0.171 -5.234 -2.204 1.00 0.00 H new ATOM 0 HA PHE A 19 1.158 -5.284 -4.855 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.706 -5.742 -2.947 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.617 -6.989 -2.374 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.649 -6.030 -5.389 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.872 -9.217 -3.102 1.00 0.00 H new ATOM 0 HE1 PHE A 19 4.863 -7.700 -6.769 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.096 -10.887 -4.478 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.592 -10.128 -6.312 1.00 0.00 H new ATOM 323 N ASN A 20 -0.460 -6.958 -5.649 1.00 0.00 N ATOM 324 CA ASN A 20 -1.304 -8.011 -6.178 1.00 0.00 C ATOM 325 C ASN A 20 -0.523 -9.324 -6.258 1.00 0.00 C ATOM 326 O ASN A 20 0.225 -9.536 -7.211 1.00 0.00 O ATOM 327 CB ASN A 20 -1.888 -7.604 -7.532 1.00 0.00 C ATOM 328 CG ASN A 20 -3.002 -8.566 -7.910 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.775 -9.747 -8.116 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.234 -8.104 -7.932 1.00 0.00 N ATOM 0 H ASN A 20 -0.034 -6.371 -6.366 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.144 -8.170 -5.502 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.273 -6.585 -7.483 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.109 -7.614 -8.294 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -5.012 -8.735 -8.123 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.411 -7.115 -7.758 1.00 0.00 H new ATOM 337 N HIS A 21 -0.701 -10.226 -5.288 1.00 0.00 N ATOM 338 CA HIS A 21 0.008 -11.517 -5.323 1.00 0.00 C ATOM 339 C HIS A 21 -0.555 -12.543 -6.324 1.00 0.00 C ATOM 340 O HIS A 21 -0.071 -13.671 -6.361 1.00 0.00 O ATOM 341 CB HIS A 21 0.248 -12.075 -3.911 1.00 0.00 C ATOM 342 CG HIS A 21 -0.934 -12.337 -3.016 1.00 0.00 C ATOM 343 ND1 HIS A 21 -0.789 -12.709 -1.683 1.00 0.00 N ATOM 344 CD2 HIS A 21 -2.261 -12.185 -3.301 1.00 0.00 C ATOM 345 CE1 HIS A 21 -2.030 -12.775 -1.185 1.00 0.00 C ATOM 346 NE2 HIS A 21 -2.933 -12.450 -2.126 1.00 0.00 N ATOM 0 H HIS A 21 -1.315 -10.095 -4.484 1.00 0.00 H new ATOM 0 HA HIS A 21 0.992 -11.299 -5.739 1.00 0.00 H new ATOM 0 HB2 HIS A 21 0.794 -13.012 -4.017 1.00 0.00 H new ATOM 0 HB3 HIS A 21 0.906 -11.380 -3.390 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.695 -11.913 -4.252 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -2.272 -13.051 -0.169 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -3.943 -12.407 -1.994 1.00 0.00 H new ATOM 354 N ILE A 22 -1.535 -12.164 -7.158 1.00 0.00 N ATOM 355 CA ILE A 22 -2.000 -12.976 -8.292 1.00 0.00 C ATOM 356 C ILE A 22 -1.248 -12.566 -9.575 1.00 0.00 C ATOM 357 O ILE A 22 -0.864 -13.430 -10.358 1.00 0.00 O ATOM 358 CB ILE A 22 -3.538 -12.877 -8.480 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.300 -13.024 -7.138 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.003 -13.942 -9.492 1.00 0.00 C ATOM 361 CD1 ILE A 22 -5.827 -12.907 -7.251 1.00 0.00 C ATOM 0 H ILE A 22 -2.031 -11.278 -7.063 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.779 -14.021 -8.077 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.769 -11.884 -8.866 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.055 -13.992 -6.701 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.941 -12.262 -6.447 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.083 -13.872 -9.624 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.509 -13.774 -10.449 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.746 -14.934 -9.120 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.275 -13.023 -6.264 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.088 -11.929 -7.656 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.204 -13.686 -7.914 1.00 0.00 H new ATOM 373 N THR A 23 -1.010 -11.260 -9.787 1.00 0.00 N ATOM 374 CA THR A 23 -0.373 -10.724 -11.008 1.00 0.00 C ATOM 375 C THR A 23 1.079 -10.270 -10.827 1.00 0.00 C ATOM 376 O THR A 23 1.805 -10.198 -11.819 1.00 0.00 O ATOM 377 CB THR A 23 -1.165 -9.541 -11.587 1.00 0.00 C ATOM 378 OG1 THR A 23 -1.089 -8.424 -10.729 1.00 0.00 O ATOM 379 CG2 THR A 23 -2.643 -9.859 -11.825 1.00 0.00 C ATOM 0 H THR A 23 -1.256 -10.538 -9.110 1.00 0.00 H new ATOM 0 HA THR A 23 -0.375 -11.572 -11.693 1.00 0.00 H new ATOM 0 HB THR A 23 -0.704 -9.325 -12.551 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.598 -7.680 -11.114 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.143 -8.981 -12.234 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.728 -10.686 -12.529 1.00 0.00 H new ATOM 0 HG23 THR A 23 -3.112 -10.136 -10.881 1.00 0.00 H new ATOM 387 N ASN A 24 1.509 -9.989 -9.590 1.00 0.00 N ATOM 388 CA ASN A 24 2.767 -9.356 -9.161 1.00 0.00 C ATOM 389 C ASN A 24 2.766 -7.816 -9.288 1.00 0.00 C ATOM 390 O ASN A 24 3.808 -7.194 -9.087 1.00 0.00 O ATOM 391 CB ASN A 24 4.017 -9.992 -9.806 1.00 0.00 C ATOM 392 CG ASN A 24 4.059 -11.508 -9.704 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.562 -12.074 -8.746 1.00 0.00 O ATOM 394 ND2 ASN A 24 3.538 -12.195 -10.700 1.00 0.00 N ATOM 0 H ASN A 24 0.929 -10.221 -8.784 1.00 0.00 H new ATOM 0 HA ASN A 24 2.828 -9.565 -8.093 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.056 -9.707 -10.857 1.00 0.00 H new ATOM 0 HB3 ASN A 24 4.908 -9.581 -9.331 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.551 -13.215 -10.678 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.122 -11.707 -11.493 1.00 0.00 H new ATOM 401 N ALA A 25 1.633 -7.181 -9.626 1.00 0.00 N ATOM 402 CA ALA A 25 1.555 -5.718 -9.700 1.00 0.00 C ATOM 403 C ALA A 25 1.701 -5.041 -8.317 1.00 0.00 C ATOM 404 O ALA A 25 1.376 -5.631 -7.287 1.00 0.00 O ATOM 405 CB ALA A 25 0.235 -5.335 -10.377 1.00 0.00 C ATOM 0 H ALA A 25 0.761 -7.659 -9.852 1.00 0.00 H new ATOM 0 HA ALA A 25 2.395 -5.354 -10.291 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.160 -4.249 -10.440 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.204 -5.760 -11.380 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.599 -5.723 -9.793 1.00 0.00 H new ATOM 411 N SER A 26 2.150 -3.778 -8.295 1.00 0.00 N ATOM 412 CA SER A 26 2.443 -3.013 -7.071 1.00 0.00 C ATOM 413 C SER A 26 2.013 -1.545 -7.189 1.00 0.00 C ATOM 414 O SER A 26 2.351 -0.900 -8.180 1.00 0.00 O ATOM 415 CB SER A 26 3.946 -3.057 -6.777 1.00 0.00 C ATOM 416 OG SER A 26 4.660 -2.458 -7.844 1.00 0.00 O ATOM 0 H SER A 26 2.324 -3.246 -9.148 1.00 0.00 H new ATOM 0 HA SER A 26 1.876 -3.475 -6.262 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.159 -2.533 -5.845 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.270 -4.089 -6.644 1.00 0.00 H new ATOM 0 HG SER A 26 4.091 -1.793 -8.285 1.00 0.00 H new ATOM 422 N GLN A 27 1.332 -1.020 -6.164 1.00 0.00 N ATOM 423 CA GLN A 27 0.746 0.323 -6.110 1.00 0.00 C ATOM 424 C GLN A 27 1.109 1.007 -4.781 1.00 0.00 C ATOM 425 O GLN A 27 0.819 0.471 -3.714 1.00 0.00 O ATOM 426 CB GLN A 27 -0.780 0.187 -6.319 1.00 0.00 C ATOM 427 CG GLN A 27 -1.653 1.398 -5.936 1.00 0.00 C ATOM 428 CD GLN A 27 -1.368 2.687 -6.713 1.00 0.00 C ATOM 429 OE1 GLN A 27 -0.254 2.949 -7.142 1.00 0.00 O ATOM 430 NE2 GLN A 27 -2.335 3.571 -6.884 1.00 0.00 N ATOM 0 H GLN A 27 1.167 -1.547 -5.307 1.00 0.00 H new ATOM 0 HA GLN A 27 1.146 0.960 -6.899 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.958 -0.039 -7.370 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.124 -0.673 -5.745 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.700 1.130 -6.082 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.520 1.598 -4.873 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.273 3.375 -6.535 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.143 4.450 -7.365 1.00 0.00 H new