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= 0.95 K(o=2,f=-5.4!) USER MOD Set 1.2: A 23 THR OG1 : rot -48:sc= 1.1 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= -0.284 X(o=-0.28,f=-0.056) USER MOD Single : A 24 ASN : amide:sc= 0.317 K(o=0.32,f=-0.8) USER MOD Single : A 26 SER OG : rot 29:sc= 0.791 USER MOD Single : A 27 GLN : amide:sc= 1.03 K(o=1,f=-0.051) USER MOD ----------------------------------------------------------------- ATOM 245 N VAL A 16 5.464 0.845 2.862 1.00 0.00 N ATOM 246 CA VAL A 16 4.359 -0.116 2.722 1.00 0.00 C ATOM 247 C VAL A 16 3.648 0.112 1.391 1.00 0.00 C ATOM 248 O VAL A 16 3.473 1.246 0.947 1.00 0.00 O ATOM 249 CB VAL A 16 3.374 0.011 3.908 1.00 0.00 C ATOM 250 CG1 VAL A 16 1.977 -0.585 3.666 1.00 0.00 C ATOM 251 CG2 VAL A 16 3.966 -0.714 5.120 1.00 0.00 C ATOM 0 HA VAL A 16 4.761 -1.129 2.734 1.00 0.00 H new ATOM 0 HB VAL A 16 3.243 1.083 4.059 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.363 -0.445 4.556 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.509 -0.083 2.819 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.068 -1.650 3.451 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.281 -0.632 5.964 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.117 -1.766 4.877 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.922 -0.261 5.384 1.00 0.00 H new ATOM 261 N TYR A 17 3.235 -0.992 0.768 1.00 0.00 N ATOM 262 CA TYR A 17 2.482 -0.996 -0.483 1.00 0.00 C ATOM 263 C TYR A 17 1.546 -2.206 -0.531 1.00 0.00 C ATOM 264 O TYR A 17 1.543 -3.042 0.372 1.00 0.00 O ATOM 265 CB TYR A 17 3.478 -1.018 -1.661 1.00 0.00 C ATOM 266 CG TYR A 17 4.388 -2.235 -1.732 1.00 0.00 C ATOM 267 CD1 TYR A 17 5.551 -2.260 -0.940 1.00 0.00 C ATOM 268 CD2 TYR A 17 4.107 -3.311 -2.602 1.00 0.00 C ATOM 269 CE1 TYR A 17 6.452 -3.333 -1.031 1.00 0.00 C ATOM 270 CE2 TYR A 17 5.010 -4.391 -2.703 1.00 0.00 C ATOM 271 CZ TYR A 17 6.192 -4.394 -1.928 1.00 0.00 C ATOM 272 OH TYR A 17 7.055 -5.440 -2.018 1.00 0.00 O ATOM 0 H TYR A 17 3.420 -1.928 1.128 1.00 0.00 H new ATOM 0 HA TYR A 17 1.867 -0.099 -0.552 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.914 -0.954 -2.591 1.00 0.00 H new ATOM 0 HB3 TYR A 17 4.100 -0.125 -1.604 1.00 0.00 H new ATOM 0 HD1 TYR A 17 5.752 -1.448 -0.257 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.201 -3.308 -3.190 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.341 -3.348 -0.418 1.00 0.00 H new ATOM 0 HE2 TYR A 17 4.798 -5.213 -3.371 1.00 0.00 H new ATOM 0 HH TYR A 17 6.724 -6.081 -2.681 1.00 0.00 H new ATOM 282 N TYR A 18 0.789 -2.328 -1.620 1.00 0.00 N ATOM 283 CA TYR A 18 -0.071 -3.465 -1.922 1.00 0.00 C ATOM 284 C TYR A 18 0.348 -4.094 -3.250 1.00 0.00 C ATOM 285 O TYR A 18 0.720 -3.410 -4.206 1.00 0.00 O ATOM 286 CB TYR A 18 -1.550 -3.059 -1.874 1.00 0.00 C ATOM 287 CG TYR A 18 -1.994 -2.735 -0.459 1.00 0.00 C ATOM 288 CD1 TYR A 18 -1.467 -1.603 0.182 1.00 0.00 C ATOM 289 CD2 TYR A 18 -2.850 -3.592 0.256 1.00 0.00 C ATOM 290 CE1 TYR A 18 -1.656 -1.404 1.551 1.00 0.00 C ATOM 291 CE2 TYR A 18 -3.152 -3.332 1.599 1.00 0.00 C ATOM 292 CZ TYR A 18 -2.507 -2.271 2.274 1.00 0.00 C ATOM 293 OH TYR A 18 -2.731 -2.072 3.601 1.00 0.00 O ATOM 0 H TYR A 18 0.759 -1.609 -2.342 1.00 0.00 H new ATOM 0 HA TYR A 18 0.050 -4.233 -1.158 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.711 -2.192 -2.514 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -2.163 -3.867 -2.272 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -0.909 -0.877 -0.391 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -3.277 -4.455 -0.233 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -1.154 -0.591 2.055 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.877 -3.942 2.118 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.342 -2.761 3.937 1.00 0.00 H new ATOM 303 N PHE A 19 0.296 -5.422 -3.281 1.00 0.00 N ATOM 304 CA PHE A 19 0.836 -6.270 -4.332 1.00 0.00 C ATOM 305 C PHE A 19 -0.235 -7.198 -4.884 1.00 0.00 C ATOM 306 O PHE A 19 -0.773 -8.034 -4.159 1.00 0.00 O ATOM 307 CB PHE A 19 1.986 -7.056 -3.709 1.00 0.00 C ATOM 308 CG PHE A 19 2.709 -8.026 -4.614 1.00 0.00 C ATOM 309 CD1 PHE A 19 2.289 -9.368 -4.702 1.00 0.00 C ATOM 310 CD2 PHE A 19 3.857 -7.602 -5.303 1.00 0.00 C ATOM 311 CE1 PHE A 19 3.032 -10.286 -5.465 1.00 0.00 C ATOM 312 CE2 PHE A 19 4.604 -8.520 -6.054 1.00 0.00 C ATOM 313 CZ PHE A 19 4.196 -9.864 -6.132 1.00 0.00 C ATOM 0 H PHE A 19 -0.146 -5.960 -2.536 1.00 0.00 H new ATOM 0 HA PHE A 19 1.189 -5.675 -5.174 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.714 -6.344 -3.321 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.597 -7.611 -2.856 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.398 -9.691 -4.184 1.00 0.00 H new ATOM 0 HD2 PHE A 19 4.164 -6.568 -5.254 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.709 -11.314 -5.539 1.00 0.00 H new ATOM 0 HE2 PHE A 19 5.494 -8.195 -6.573 1.00 0.00 H new ATOM 0 HZ PHE A 19 4.777 -10.572 -6.704 1.00 0.00 H new ATOM 323 N ASN A 20 -0.550 -7.036 -6.166 1.00 0.00 N ATOM 324 CA ASN A 20 -1.423 -7.919 -6.910 1.00 0.00 C ATOM 325 C ASN A 20 -0.782 -9.300 -7.091 1.00 0.00 C ATOM 326 O ASN A 20 -0.013 -9.517 -8.030 1.00 0.00 O ATOM 327 CB ASN A 20 -1.757 -7.270 -8.251 1.00 0.00 C ATOM 328 CG ASN A 20 -2.822 -8.084 -8.948 1.00 0.00 C ATOM 329 OD1 ASN A 20 -2.507 -9.010 -9.682 1.00 0.00 O ATOM 330 ND2 ASN A 20 -4.086 -7.811 -8.693 1.00 0.00 N ATOM 0 H ASN A 20 -0.191 -6.263 -6.726 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.348 -8.074 -6.354 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -2.106 -6.249 -8.097 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.863 -7.211 -8.872 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -4.824 -8.377 -9.111 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.326 -7.034 -8.078 1.00 0.00 H new ATOM 337 N HIS A 21 -1.115 -10.261 -6.227 1.00 0.00 N ATOM 338 CA HIS A 21 -0.549 -11.612 -6.301 1.00 0.00 C ATOM 339 C HIS A 21 -1.058 -12.450 -7.492 1.00 0.00 C ATOM 340 O HIS A 21 -0.736 -13.631 -7.575 1.00 0.00 O ATOM 341 CB HIS A 21 -0.711 -12.318 -4.945 1.00 0.00 C ATOM 342 CG HIS A 21 -2.133 -12.498 -4.478 1.00 0.00 C ATOM 343 ND1 HIS A 21 -2.663 -11.923 -3.326 1.00 0.00 N ATOM 344 CD2 HIS A 21 -3.092 -13.259 -5.084 1.00 0.00 C ATOM 345 CE1 HIS A 21 -3.936 -12.334 -3.265 1.00 0.00 C ATOM 346 NE2 HIS A 21 -4.224 -13.138 -4.307 1.00 0.00 N ATOM 0 H HIS A 21 -1.778 -10.128 -5.463 1.00 0.00 H new ATOM 0 HA HIS A 21 0.516 -11.507 -6.509 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -0.239 -13.299 -5.006 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -0.168 -11.749 -4.191 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -2.985 -13.838 -5.989 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -4.635 -12.059 -2.489 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -5.125 -13.581 -4.489 1.00 0.00 H new ATOM 354 N ILE A 22 -1.831 -11.859 -8.418 1.00 0.00 N ATOM 355 CA ILE A 22 -2.250 -12.487 -9.678 1.00 0.00 C ATOM 356 C ILE A 22 -1.304 -12.070 -10.831 1.00 0.00 C ATOM 357 O ILE A 22 -1.218 -12.766 -11.840 1.00 0.00 O ATOM 358 CB ILE A 22 -3.744 -12.154 -9.966 1.00 0.00 C ATOM 359 CG1 ILE A 22 -4.642 -12.454 -8.734 1.00 0.00 C ATOM 360 CG2 ILE A 22 -4.257 -12.924 -11.198 1.00 0.00 C ATOM 361 CD1 ILE A 22 -6.113 -12.047 -8.889 1.00 0.00 C ATOM 0 H ILE A 22 -2.189 -10.910 -8.307 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.175 -13.571 -9.593 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.801 -11.086 -10.176 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -4.597 -13.522 -8.522 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -4.228 -11.939 -7.867 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.303 -12.672 -11.375 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.665 -12.650 -12.071 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -4.167 -13.996 -11.021 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -6.657 -12.297 -7.978 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -6.177 -10.974 -9.067 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.551 -12.581 -9.732 1.00 0.00 H new ATOM 373 N THR A 23 -0.560 -10.961 -10.677 1.00 0.00 N ATOM 374 CA THR A 23 0.259 -10.350 -11.746 1.00 0.00 C ATOM 375 C THR A 23 1.660 -9.906 -11.316 1.00 0.00 C ATOM 376 O THR A 23 2.522 -9.749 -12.178 1.00 0.00 O ATOM 377 CB THR A 23 -0.431 -9.100 -12.316 1.00 0.00 C ATOM 378 OG1 THR A 23 -0.627 -8.168 -11.274 1.00 0.00 O ATOM 379 CG2 THR A 23 -1.779 -9.390 -12.978 1.00 0.00 C ATOM 0 H THR A 23 -0.508 -10.454 -9.794 1.00 0.00 H new ATOM 0 HA THR A 23 0.361 -11.150 -12.480 1.00 0.00 H new ATOM 0 HB THR A 23 0.225 -8.707 -13.092 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.022 -8.621 -10.500 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.206 -8.461 -13.356 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.636 -10.087 -13.804 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.457 -9.829 -12.246 1.00 0.00 H new ATOM 387 N ASN A 24 1.896 -9.727 -10.008 1.00 0.00 N ATOM 388 CA ASN A 24 3.064 -9.122 -9.356 1.00 0.00 C ATOM 389 C ASN A 24 3.044 -7.577 -9.359 1.00 0.00 C ATOM 390 O ASN A 24 4.022 -6.965 -8.932 1.00 0.00 O ATOM 391 CB ASN A 24 4.410 -9.690 -9.861 1.00 0.00 C ATOM 392 CG ASN A 24 4.471 -11.209 -9.918 1.00 0.00 C ATOM 393 OD1 ASN A 24 4.833 -11.877 -8.964 1.00 0.00 O ATOM 394 ND2 ASN A 24 4.130 -11.787 -11.052 1.00 0.00 N ATOM 0 H ASN A 24 1.210 -10.031 -9.317 1.00 0.00 H new ATOM 0 HA ASN A 24 2.980 -9.420 -8.311 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.607 -9.293 -10.857 1.00 0.00 H new ATOM 0 HB3 ASN A 24 5.208 -9.331 -9.211 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.167 -12.803 -11.138 1.00 0.00 H new ATOM 0 HD22 ASN A 24 3.829 -11.219 -11.844 1.00 0.00 H new ATOM 401 N ALA A 25 1.967 -6.921 -9.827 1.00 0.00 N ATOM 402 CA ALA A 25 1.897 -5.456 -9.826 1.00 0.00 C ATOM 403 C ALA A 25 1.888 -4.879 -8.393 1.00 0.00 C ATOM 404 O ALA A 25 1.091 -5.301 -7.562 1.00 0.00 O ATOM 405 CB ALA A 25 0.663 -5.011 -10.618 1.00 0.00 C ATOM 0 H ALA A 25 1.140 -7.382 -10.207 1.00 0.00 H new ATOM 0 HA ALA A 25 2.793 -5.063 -10.307 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.606 -3.923 -10.621 1.00 0.00 H new ATOM 0 HB2 ALA A 25 0.739 -5.373 -11.643 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -0.234 -5.420 -10.154 1.00 0.00 H new ATOM 411 N SER A 26 2.753 -3.898 -8.104 1.00 0.00 N ATOM 412 CA SER A 26 2.930 -3.290 -6.775 1.00 0.00 C ATOM 413 C SER A 26 2.580 -1.798 -6.786 1.00 0.00 C ATOM 414 O SER A 26 3.200 -1.047 -7.545 1.00 0.00 O ATOM 415 CB SER A 26 4.387 -3.462 -6.329 1.00 0.00 C ATOM 416 OG SER A 26 5.245 -2.821 -7.254 1.00 0.00 O ATOM 0 H SER A 26 3.369 -3.492 -8.809 1.00 0.00 H new ATOM 0 HA SER A 26 2.256 -3.792 -6.081 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.526 -3.038 -5.334 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.635 -4.521 -6.261 1.00 0.00 H new ATOM 0 HG SER A 26 4.774 -2.069 -7.670 1.00 0.00 H new ATOM 422 N GLN A 27 1.629 -1.359 -5.949 1.00 0.00 N ATOM 423 CA GLN A 27 1.189 0.042 -5.858 1.00 0.00 C ATOM 424 C GLN A 27 0.945 0.493 -4.410 1.00 0.00 C ATOM 425 O GLN A 27 0.597 -0.296 -3.534 1.00 0.00 O ATOM 426 CB GLN A 27 -0.098 0.254 -6.683 1.00 0.00 C ATOM 427 CG GLN A 27 0.093 0.171 -8.207 1.00 0.00 C ATOM 428 CD GLN A 27 0.925 1.326 -8.757 1.00 0.00 C ATOM 429 OE1 GLN A 27 0.417 2.383 -9.090 1.00 0.00 O ATOM 430 NE2 GLN A 27 2.232 1.177 -8.850 1.00 0.00 N ATOM 0 H GLN A 27 1.135 -1.977 -5.305 1.00 0.00 H new ATOM 0 HA GLN A 27 1.998 0.650 -6.262 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -0.833 -0.492 -6.382 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -0.515 1.230 -6.436 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.577 -0.773 -8.458 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.883 0.168 -8.692 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.666 0.296 -8.574 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.809 1.943 -9.198 1.00 0.00 H new