USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 111 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 18 ASN : amide:sc= 0 X(o=0,f=-0.099) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 84:sc= 1.23 USER MOD Single : A 26 HIS : no HD1:sc=-0.00536 X(o=-0.0054,f=-0.0066) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 201 N GLU A 15 28.265 -12.826 5.007 1.00 0.00 N ATOM 202 CA GLU A 15 29.505 -12.753 4.248 1.00 0.00 C ATOM 203 C GLU A 15 29.370 -11.699 3.165 1.00 0.00 C ATOM 204 O GLU A 15 30.204 -10.810 3.043 1.00 0.00 O ATOM 205 CB GLU A 15 29.856 -14.106 3.634 1.00 0.00 C ATOM 206 CG GLU A 15 31.333 -14.461 3.758 1.00 0.00 C ATOM 207 CD GLU A 15 32.229 -13.551 2.938 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.156 -13.597 1.693 1.00 0.00 O ATOM 209 OE2 GLU A 15 33.018 -12.790 3.533 1.00 0.00 O ATOM 0 HA GLU A 15 30.314 -12.478 4.925 1.00 0.00 H new ATOM 0 HB2 GLU A 15 29.262 -14.881 4.117 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.578 -14.102 2.580 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.628 -14.405 4.806 1.00 0.00 H new ATOM 0 HG3 GLU A 15 31.482 -15.493 3.439 1.00 0.00 H new ATOM 216 N GLU A 16 28.291 -11.785 2.401 1.00 0.00 N ATOM 217 CA GLU A 16 27.990 -10.786 1.387 1.00 0.00 C ATOM 218 C GLU A 16 27.553 -9.502 2.068 1.00 0.00 C ATOM 219 O GLU A 16 27.988 -8.413 1.701 1.00 0.00 O ATOM 220 CB GLU A 16 26.889 -11.275 0.441 1.00 0.00 C ATOM 221 CG GLU A 16 27.269 -12.509 -0.365 1.00 0.00 C ATOM 222 CD GLU A 16 28.532 -12.316 -1.181 1.00 0.00 C ATOM 223 OE1 GLU A 16 28.685 -11.251 -1.818 1.00 0.00 O ATOM 224 OE2 GLU A 16 29.386 -13.231 -1.180 1.00 0.00 O ATOM 0 H GLU A 16 27.607 -12.539 2.465 1.00 0.00 H new ATOM 0 HA GLU A 16 28.887 -10.607 0.795 1.00 0.00 H new ATOM 0 HB2 GLU A 16 25.995 -11.495 1.024 1.00 0.00 H new ATOM 0 HB3 GLU A 16 26.631 -10.470 -0.247 1.00 0.00 H new ATOM 0 HG2 GLU A 16 27.406 -13.351 0.313 1.00 0.00 H new ATOM 0 HG3 GLU A 16 26.447 -12.768 -1.033 1.00 0.00 H new ATOM 231 N LEU A 17 26.701 -9.642 3.082 1.00 0.00 N ATOM 232 CA LEU A 17 26.257 -8.497 3.857 1.00 0.00 C ATOM 233 C LEU A 17 27.404 -7.973 4.702 1.00 0.00 C ATOM 234 O LEU A 17 27.534 -6.777 4.903 1.00 0.00 O ATOM 235 CB LEU A 17 25.071 -8.861 4.752 1.00 0.00 C ATOM 236 CG LEU A 17 23.912 -7.863 4.720 1.00 0.00 C ATOM 237 CD1 LEU A 17 22.580 -8.591 4.644 1.00 0.00 C ATOM 238 CD2 LEU A 17 23.966 -6.960 5.940 1.00 0.00 C ATOM 0 H LEU A 17 26.309 -10.535 3.381 1.00 0.00 H new ATOM 0 HA LEU A 17 25.931 -7.721 3.164 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.697 -9.840 4.454 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.424 -8.953 5.779 1.00 0.00 H new ATOM 0 HG LEU A 17 24.008 -7.244 3.828 1.00 0.00 H new ATOM 0 HD11 LEU A 17 21.769 -7.864 4.622 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.548 -9.198 3.739 1.00 0.00 H new ATOM 0 HD13 LEU A 17 22.467 -9.235 5.516 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.136 -6.254 5.907 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.892 -7.565 6.844 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.909 -6.413 5.946 1.00 0.00 H new ATOM 250 N ASN A 18 28.245 -8.884 5.173 1.00 0.00 N ATOM 251 CA ASN A 18 29.407 -8.511 5.978 1.00 0.00 C ATOM 252 C ASN A 18 30.425 -7.757 5.130 1.00 0.00 C ATOM 253 O ASN A 18 30.931 -6.699 5.525 1.00 0.00 O ATOM 254 CB ASN A 18 30.053 -9.760 6.581 1.00 0.00 C ATOM 255 CG ASN A 18 31.253 -9.443 7.457 1.00 0.00 C ATOM 256 OD1 ASN A 18 31.219 -8.521 8.271 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.321 -10.214 7.302 1.00 0.00 N ATOM 0 H ASN A 18 28.147 -9.887 5.013 1.00 0.00 H new ATOM 0 HA ASN A 18 29.073 -7.858 6.785 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.311 -10.297 7.171 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.363 -10.426 5.776 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.153 -10.052 7.869 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.310 -10.969 6.616 1.00 0.00 H new ATOM 264 N ARG A 19 30.707 -8.294 3.949 1.00 0.00 N ATOM 265 CA ARG A 19 31.680 -7.681 3.053 1.00 0.00 C ATOM 266 C ARG A 19 31.203 -6.314 2.595 1.00 0.00 C ATOM 267 O ARG A 19 31.938 -5.329 2.691 1.00 0.00 O ATOM 268 CB ARG A 19 31.938 -8.570 1.843 1.00 0.00 C ATOM 269 CG ARG A 19 33.389 -9.006 1.721 1.00 0.00 C ATOM 270 CD ARG A 19 33.556 -10.180 0.770 1.00 0.00 C ATOM 271 NE ARG A 19 32.886 -9.954 -0.508 1.00 0.00 N ATOM 272 CZ ARG A 19 31.878 -10.696 -0.956 1.00 0.00 C ATOM 273 NH1 ARG A 19 31.479 -11.771 -0.285 1.00 0.00 N ATOM 274 NH2 ARG A 19 31.275 -10.376 -2.092 1.00 0.00 N ATOM 0 H ARG A 19 30.279 -9.148 3.591 1.00 0.00 H new ATOM 0 HA ARG A 19 32.612 -7.562 3.605 1.00 0.00 H new ATOM 0 HB2 ARG A 19 31.304 -9.454 1.907 1.00 0.00 H new ATOM 0 HB3 ARG A 19 31.648 -8.035 0.938 1.00 0.00 H new ATOM 0 HG2 ARG A 19 33.991 -8.168 1.370 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.768 -9.281 2.705 1.00 0.00 H new ATOM 0 HD2 ARG A 19 34.617 -10.356 0.596 1.00 0.00 H new ATOM 0 HD3 ARG A 19 33.155 -11.081 1.234 1.00 0.00 H new ATOM 0 HE ARG A 19 33.210 -9.182 -1.091 1.00 0.00 H new ATOM 0 HH11 ARG A 19 31.947 -12.034 0.582 1.00 0.00 H new ATOM 0 HH12 ARG A 19 30.705 -12.334 -0.637 1.00 0.00 H new ATOM 0 HH21 ARG A 19 31.584 -9.561 -2.622 1.00 0.00 H new ATOM 0 HH22 ARG A 19 30.502 -10.945 -2.437 1.00 0.00 H new ATOM 288 N TYR A 20 29.965 -6.255 2.114 1.00 0.00 N ATOM 289 CA TYR A 20 29.380 -4.998 1.666 1.00 0.00 C ATOM 290 C TYR A 20 29.277 -4.018 2.835 1.00 0.00 C ATOM 291 O TYR A 20 29.382 -2.809 2.653 1.00 0.00 O ATOM 292 CB TYR A 20 28.001 -5.244 1.024 1.00 0.00 C ATOM 293 CG TYR A 20 26.854 -4.518 1.699 1.00 0.00 C ATOM 294 CD1 TYR A 20 26.219 -5.063 2.808 1.00 0.00 C ATOM 295 CD2 TYR A 20 26.411 -3.291 1.228 1.00 0.00 C ATOM 296 CE1 TYR A 20 25.177 -4.396 3.433 1.00 0.00 C ATOM 297 CE2 TYR A 20 25.373 -2.620 1.841 1.00 0.00 C ATOM 298 CZ TYR A 20 24.758 -3.177 2.943 1.00 0.00 C ATOM 299 OH TYR A 20 23.721 -2.509 3.555 1.00 0.00 O ATOM 0 H TYR A 20 29.349 -7.063 2.025 1.00 0.00 H new ATOM 0 HA TYR A 20 30.028 -4.557 0.909 1.00 0.00 H new ATOM 0 HB2 TYR A 20 28.042 -4.939 -0.022 1.00 0.00 H new ATOM 0 HB3 TYR A 20 27.794 -6.314 1.036 1.00 0.00 H new ATOM 0 HD1 TYR A 20 26.542 -6.021 3.189 1.00 0.00 H new ATOM 0 HD2 TYR A 20 26.888 -2.852 0.364 1.00 0.00 H new ATOM 0 HE1 TYR A 20 24.696 -4.828 4.298 1.00 0.00 H new ATOM 0 HE2 TYR A 20 25.044 -1.664 1.460 1.00 0.00 H new ATOM 0 HH TYR A 20 23.553 -1.666 3.085 1.00 0.00 H new ATOM 309 N TYR A 21 29.078 -4.565 4.031 1.00 0.00 N ATOM 310 CA TYR A 21 28.974 -3.780 5.254 1.00 0.00 C ATOM 311 C TYR A 21 30.202 -2.908 5.442 1.00 0.00 C ATOM 312 O TYR A 21 30.120 -1.676 5.429 1.00 0.00 O ATOM 313 CB TYR A 21 28.842 -4.717 6.449 1.00 0.00 C ATOM 314 CG TYR A 21 27.977 -4.191 7.559 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.595 -4.237 7.466 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.548 -3.668 8.708 1.00 0.00 C ATOM 317 CE1 TYR A 21 25.803 -3.777 8.492 1.00 0.00 C ATOM 318 CE2 TYR A 21 27.766 -3.199 9.737 1.00 0.00 C ATOM 319 CZ TYR A 21 26.392 -3.256 9.628 1.00 0.00 C ATOM 320 OH TYR A 21 25.606 -2.798 10.660 1.00 0.00 O ATOM 0 H TYR A 21 28.984 -5.570 4.178 1.00 0.00 H new ATOM 0 HA TYR A 21 28.095 -3.139 5.178 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.434 -5.668 6.106 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.836 -4.922 6.846 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.134 -4.639 6.576 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.624 -3.628 8.797 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.727 -3.823 8.410 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.224 -2.789 10.625 1.00 0.00 H new ATOM 0 HH TYR A 21 26.177 -2.465 11.383 1.00 0.00 H new ATOM 330 N ALA A 22 31.343 -3.558 5.596 1.00 0.00 N ATOM 331 CA ALA A 22 32.588 -2.850 5.842 1.00 0.00 C ATOM 332 C ALA A 22 33.032 -2.064 4.606 1.00 0.00 C ATOM 333 O ALA A 22 33.637 -0.996 4.726 1.00 0.00 O ATOM 334 CB ALA A 22 33.665 -3.817 6.299 1.00 0.00 C ATOM 0 H ALA A 22 31.433 -4.573 5.555 1.00 0.00 H new ATOM 0 HA ALA A 22 32.419 -2.128 6.641 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.591 -3.271 6.479 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.347 -4.307 7.220 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.831 -4.568 5.527 1.00 0.00 H new ATOM 340 N SER A 23 32.706 -2.582 3.423 1.00 0.00 N ATOM 341 CA SER A 23 33.021 -1.887 2.179 1.00 0.00 C ATOM 342 C SER A 23 32.229 -0.584 2.070 1.00 0.00 C ATOM 343 O SER A 23 32.761 0.432 1.648 1.00 0.00 O ATOM 344 CB SER A 23 32.729 -2.780 0.970 1.00 0.00 C ATOM 345 OG SER A 23 33.522 -3.954 0.998 1.00 0.00 O ATOM 0 H SER A 23 32.227 -3.474 3.301 1.00 0.00 H new ATOM 0 HA SER A 23 34.085 -1.649 2.189 1.00 0.00 H new ATOM 0 HB2 SER A 23 31.673 -3.051 0.961 1.00 0.00 H new ATOM 0 HB3 SER A 23 32.924 -2.228 0.051 1.00 0.00 H new ATOM 0 HG SER A 23 33.089 -4.628 1.562 1.00 0.00 H new ATOM 351 N LEU A 24 30.967 -0.620 2.481 1.00 0.00 N ATOM 352 CA LEU A 24 30.103 0.546 2.450 1.00 0.00 C ATOM 353 C LEU A 24 30.602 1.581 3.435 1.00 0.00 C ATOM 354 O LEU A 24 30.685 2.756 3.113 1.00 0.00 O ATOM 355 CB LEU A 24 28.666 0.143 2.797 1.00 0.00 C ATOM 356 CG LEU A 24 27.706 1.302 3.080 1.00 0.00 C ATOM 357 CD1 LEU A 24 26.785 1.531 1.895 1.00 0.00 C ATOM 358 CD2 LEU A 24 26.899 1.025 4.337 1.00 0.00 C ATOM 0 H LEU A 24 30.517 -1.460 2.845 1.00 0.00 H new ATOM 0 HA LEU A 24 30.117 0.973 1.447 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.263 -0.446 1.973 1.00 0.00 H new ATOM 0 HB3 LEU A 24 28.691 -0.507 3.672 1.00 0.00 H new ATOM 0 HG LEU A 24 28.293 2.207 3.238 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.110 2.358 2.114 1.00 0.00 H new ATOM 0 HD12 LEU A 24 27.379 1.771 1.013 1.00 0.00 H new ATOM 0 HD13 LEU A 24 26.204 0.628 1.706 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.221 1.858 4.525 1.00 0.00 H new ATOM 0 HD22 LEU A 24 26.322 0.110 4.204 1.00 0.00 H new ATOM 0 HD23 LEU A 24 27.574 0.908 5.185 1.00 0.00 H new ATOM 370 N ARG A 25 30.948 1.130 4.630 1.00 0.00 N ATOM 371 CA ARG A 25 31.473 2.019 5.653 1.00 0.00 C ATOM 372 C ARG A 25 32.728 2.726 5.156 1.00 0.00 C ATOM 373 O ARG A 25 32.818 3.956 5.187 1.00 0.00 O ATOM 374 CB ARG A 25 31.776 1.236 6.934 1.00 0.00 C ATOM 375 CG ARG A 25 31.257 1.910 8.193 1.00 0.00 C ATOM 376 CD ARG A 25 29.770 2.205 8.100 1.00 0.00 C ATOM 377 NE ARG A 25 28.972 1.265 8.883 1.00 0.00 N ATOM 378 CZ ARG A 25 27.646 1.194 8.830 1.00 0.00 C ATOM 379 NH1 ARG A 25 26.958 2.051 8.087 1.00 0.00 N ATOM 380 NH2 ARG A 25 27.005 0.280 9.541 1.00 0.00 N ATOM 0 H ARG A 25 30.875 0.153 4.915 1.00 0.00 H new ATOM 0 HA ARG A 25 30.718 2.773 5.875 1.00 0.00 H new ATOM 0 HB2 ARG A 25 31.336 0.242 6.856 1.00 0.00 H new ATOM 0 HB3 ARG A 25 32.854 1.101 7.022 1.00 0.00 H new ATOM 0 HG2 ARG A 25 31.448 1.269 9.054 1.00 0.00 H new ATOM 0 HG3 ARG A 25 31.803 2.839 8.360 1.00 0.00 H new ATOM 0 HD2 ARG A 25 29.580 3.220 8.450 1.00 0.00 H new ATOM 0 HD3 ARG A 25 29.457 2.163 7.057 1.00 0.00 H new ATOM 0 HE ARG A 25 29.462 0.625 9.508 1.00 0.00 H new ATOM 0 HH11 ARG A 25 27.447 2.769 7.552 1.00 0.00 H new ATOM 0 HH12 ARG A 25 25.940 1.992 8.050 1.00 0.00 H new ATOM 0 HH21 ARG A 25 27.529 -0.369 10.129 1.00 0.00 H new ATOM 0 HH22 ARG A 25 25.987 0.224 9.501 1.00 0.00 H new ATOM 394 N HIS A 26 33.680 1.947 4.665 1.00 0.00 N ATOM 395 CA HIS A 26 34.946 2.502 4.221 1.00 0.00 C ATOM 396 C HIS A 26 34.786 3.295 2.928 1.00 0.00 C ATOM 397 O HIS A 26 35.453 4.303 2.744 1.00 0.00 O ATOM 398 CB HIS A 26 35.999 1.409 4.050 1.00 0.00 C ATOM 399 CG HIS A 26 37.301 1.749 4.715 1.00 0.00 C ATOM 400 ND1 HIS A 26 37.939 0.913 5.603 1.00 0.00 N ATOM 401 CD2 HIS A 26 38.070 2.861 4.632 1.00 0.00 C ATOM 402 CE1 HIS A 26 39.043 1.494 6.038 1.00 0.00 C ATOM 403 NE2 HIS A 26 39.147 2.678 5.464 1.00 0.00 N ATOM 0 H HIS A 26 33.600 0.935 4.565 1.00 0.00 H new ATOM 0 HA HIS A 26 35.287 3.188 4.997 1.00 0.00 H new ATOM 0 HB2 HIS A 26 35.618 0.475 4.463 1.00 0.00 H new ATOM 0 HB3 HIS A 26 36.172 1.240 2.987 1.00 0.00 H new ATOM 0 HD2 HIS A 26 37.872 3.731 4.024 1.00 0.00 H new ATOM 0 HE1 HIS A 26 39.742 1.071 6.744 1.00 0.00 H new ATOM 0 HE2 HIS A 26 39.903 3.347 5.614 1.00 0.00 H new ATOM 412 N TYR A 27 33.911 2.847 2.035 1.00 0.00 N ATOM 413 CA TYR A 27 33.646 3.578 0.798 1.00 0.00 C ATOM 414 C TYR A 27 32.965 4.906 1.121 1.00 0.00 C ATOM 415 O TYR A 27 33.430 5.968 0.702 1.00 0.00 O ATOM 416 CB TYR A 27 32.786 2.738 -0.166 1.00 0.00 C ATOM 417 CG TYR A 27 32.093 3.533 -1.262 1.00 0.00 C ATOM 418 CD1 TYR A 27 32.756 4.561 -1.926 1.00 0.00 C ATOM 419 CD2 TYR A 27 30.772 3.269 -1.620 1.00 0.00 C ATOM 420 CE1 TYR A 27 32.126 5.302 -2.905 1.00 0.00 C ATOM 421 CE2 TYR A 27 30.139 4.015 -2.591 1.00 0.00 C ATOM 422 CZ TYR A 27 30.820 5.026 -3.233 1.00 0.00 C ATOM 423 OH TYR A 27 30.181 5.777 -4.197 1.00 0.00 O ATOM 0 H TYR A 27 33.375 1.986 2.142 1.00 0.00 H new ATOM 0 HA TYR A 27 34.594 3.781 0.300 1.00 0.00 H new ATOM 0 HB2 TYR A 27 33.419 1.982 -0.630 1.00 0.00 H new ATOM 0 HB3 TYR A 27 32.029 2.208 0.413 1.00 0.00 H new ATOM 0 HD1 TYR A 27 33.782 4.783 -1.671 1.00 0.00 H new ATOM 0 HD2 TYR A 27 30.237 2.469 -1.130 1.00 0.00 H new ATOM 0 HE1 TYR A 27 32.657 6.095 -3.411 1.00 0.00 H new ATOM 0 HE2 TYR A 27 29.111 3.807 -2.848 1.00 0.00 H new ATOM 0 HH TYR A 27 29.263 5.452 -4.310 1.00 0.00 H new