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=-0.00993 X(o=-0.0099,f=-0.23) 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 79:sc= 1.22 USER MOD Single : A 26 HIS : no HD1:sc= -0.191 X(o=-0.19,f=-0.027) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 201 N GLU A 15 28.335 -13.049 5.712 1.00 0.00 N ATOM 202 CA GLU A 15 29.491 -12.637 4.913 1.00 0.00 C ATOM 203 C GLU A 15 29.060 -11.686 3.806 1.00 0.00 C ATOM 204 O GLU A 15 29.762 -10.740 3.481 1.00 0.00 O ATOM 205 CB GLU A 15 30.184 -13.868 4.318 1.00 0.00 C ATOM 206 CG GLU A 15 29.671 -15.182 4.886 1.00 0.00 C ATOM 207 CD GLU A 15 30.484 -16.381 4.442 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.724 -16.347 4.571 1.00 0.00 O ATOM 209 OE2 GLU A 15 29.880 -17.368 3.974 1.00 0.00 O ATOM 0 HA GLU A 15 30.196 -12.115 5.560 1.00 0.00 H new ATOM 0 HB2 GLU A 15 30.043 -13.868 3.237 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.256 -13.796 4.500 1.00 0.00 H new ATOM 0 HG2 GLU A 15 29.680 -15.128 5.975 1.00 0.00 H new ATOM 0 HG3 GLU A 15 28.634 -15.322 4.582 1.00 0.00 H new ATOM 216 N GLU A 16 27.887 -11.929 3.253 1.00 0.00 N ATOM 217 CA GLU A 16 27.352 -11.102 2.184 1.00 0.00 C ATOM 218 C GLU A 16 27.077 -9.705 2.710 1.00 0.00 C ATOM 219 O GLU A 16 27.540 -8.709 2.145 1.00 0.00 O ATOM 220 CB GLU A 16 26.064 -11.718 1.625 1.00 0.00 C ATOM 221 CG GLU A 16 26.252 -12.518 0.343 1.00 0.00 C ATOM 222 CD GLU A 16 27.701 -12.840 0.054 1.00 0.00 C ATOM 223 OE1 GLU A 16 28.376 -12.025 -0.601 1.00 0.00 O ATOM 224 OE2 GLU A 16 28.179 -13.910 0.486 1.00 0.00 O ATOM 0 H GLU A 16 27.280 -12.701 3.529 1.00 0.00 H new ATOM 0 HA GLU A 16 28.085 -11.046 1.379 1.00 0.00 H new ATOM 0 HB2 GLU A 16 25.628 -12.368 2.384 1.00 0.00 H new ATOM 0 HB3 GLU A 16 25.346 -10.920 1.438 1.00 0.00 H new ATOM 0 HG2 GLU A 16 25.687 -13.447 0.415 1.00 0.00 H new ATOM 0 HG3 GLU A 16 25.837 -11.956 -0.494 1.00 0.00 H new ATOM 231 N LEU A 17 26.356 -9.642 3.821 1.00 0.00 N ATOM 232 CA LEU A 17 26.018 -8.371 4.424 1.00 0.00 C ATOM 233 C LEU A 17 27.274 -7.690 4.949 1.00 0.00 C ATOM 234 O LEU A 17 27.438 -6.490 4.783 1.00 0.00 O ATOM 235 CB LEU A 17 24.977 -8.559 5.544 1.00 0.00 C ATOM 236 CG LEU A 17 25.452 -8.245 6.968 1.00 0.00 C ATOM 237 CD1 LEU A 17 24.790 -6.975 7.482 1.00 0.00 C ATOM 238 CD2 LEU A 17 25.156 -9.412 7.898 1.00 0.00 C ATOM 0 H LEU A 17 25.997 -10.457 4.318 1.00 0.00 H new ATOM 0 HA LEU A 17 25.573 -7.729 3.664 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.117 -7.927 5.322 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.629 -9.592 5.519 1.00 0.00 H new ATOM 0 HG LEU A 17 26.530 -8.087 6.944 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.138 -6.767 8.494 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.049 -6.140 6.830 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.708 -7.107 7.491 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.500 -9.172 8.904 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.082 -9.599 7.916 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.674 -10.302 7.541 1.00 0.00 H new ATOM 250 N ASN A 18 28.172 -8.466 5.546 1.00 0.00 N ATOM 251 CA ASN A 18 29.401 -7.917 6.113 1.00 0.00 C ATOM 252 C ASN A 18 30.333 -7.420 5.019 1.00 0.00 C ATOM 253 O ASN A 18 30.989 -6.387 5.174 1.00 0.00 O ATOM 254 CB ASN A 18 30.120 -8.960 6.969 1.00 0.00 C ATOM 255 CG ASN A 18 31.095 -8.333 7.942 1.00 0.00 C ATOM 256 OD1 ASN A 18 30.756 -7.392 8.659 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.316 -8.841 7.969 1.00 0.00 N ATOM 0 H ASN A 18 28.073 -9.476 5.650 1.00 0.00 H new ATOM 0 HA ASN A 18 29.122 -7.074 6.745 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.383 -9.543 7.522 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.654 -9.654 6.320 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.016 -8.452 8.601 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.557 -9.622 7.358 1.00 0.00 H new ATOM 264 N ARG A 19 30.386 -8.143 3.909 1.00 0.00 N ATOM 265 CA ARG A 19 31.259 -7.748 2.812 1.00 0.00 C ATOM 266 C ARG A 19 30.802 -6.418 2.211 1.00 0.00 C ATOM 267 O ARG A 19 31.602 -5.490 2.056 1.00 0.00 O ATOM 268 CB ARG A 19 31.306 -8.834 1.740 1.00 0.00 C ATOM 269 CG ARG A 19 32.616 -9.610 1.727 1.00 0.00 C ATOM 270 CD ARG A 19 32.562 -10.837 2.626 1.00 0.00 C ATOM 271 NE ARG A 19 32.733 -12.087 1.877 1.00 0.00 N ATOM 272 CZ ARG A 19 31.798 -12.632 1.099 1.00 0.00 C ATOM 273 NH1 ARG A 19 30.610 -12.049 0.973 1.00 0.00 N ATOM 274 NH2 ARG A 19 32.053 -13.766 0.459 1.00 0.00 N ATOM 0 H ARG A 19 29.845 -8.992 3.745 1.00 0.00 H new ATOM 0 HA ARG A 19 32.266 -7.617 3.209 1.00 0.00 H new ATOM 0 HB2 ARG A 19 30.482 -9.529 1.900 1.00 0.00 H new ATOM 0 HB3 ARG A 19 31.153 -8.377 0.762 1.00 0.00 H new ATOM 0 HG2 ARG A 19 32.844 -9.918 0.707 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.427 -8.958 2.052 1.00 0.00 H new ATOM 0 HD2 ARG A 19 33.340 -10.762 3.385 1.00 0.00 H new ATOM 0 HD3 ARG A 19 31.606 -10.858 3.150 1.00 0.00 H new ATOM 0 HE ARG A 19 33.627 -12.571 1.957 1.00 0.00 H new ATOM 0 HH11 ARG A 19 30.412 -11.182 1.472 1.00 0.00 H new ATOM 0 HH12 ARG A 19 29.897 -12.469 0.377 1.00 0.00 H new ATOM 0 HH21 ARG A 19 32.962 -14.217 0.563 1.00 0.00 H new ATOM 0 HH22 ARG A 19 31.340 -14.186 -0.137 1.00 0.00 H new ATOM 288 N TYR A 20 29.511 -6.318 1.899 1.00 0.00 N ATOM 289 CA TYR A 20 28.952 -5.079 1.361 1.00 0.00 C ATOM 290 C TYR A 20 28.978 -3.982 2.424 1.00 0.00 C ATOM 291 O TYR A 20 29.104 -2.795 2.116 1.00 0.00 O ATOM 292 CB TYR A 20 27.526 -5.327 0.828 1.00 0.00 C ATOM 293 CG TYR A 20 26.419 -4.539 1.508 1.00 0.00 C ATOM 294 CD1 TYR A 20 25.909 -4.931 2.740 1.00 0.00 C ATOM 295 CD2 TYR A 20 25.869 -3.416 0.900 1.00 0.00 C ATOM 296 CE1 TYR A 20 24.890 -4.224 3.350 1.00 0.00 C ATOM 297 CE2 TYR A 20 24.848 -2.708 1.502 1.00 0.00 C ATOM 298 CZ TYR A 20 24.364 -3.114 2.726 1.00 0.00 C ATOM 299 OH TYR A 20 23.339 -2.414 3.321 1.00 0.00 O ATOM 0 H TYR A 20 28.836 -7.075 2.009 1.00 0.00 H new ATOM 0 HA TYR A 20 29.564 -4.741 0.524 1.00 0.00 H new ATOM 0 HB2 TYR A 20 27.511 -5.094 -0.237 1.00 0.00 H new ATOM 0 HB3 TYR A 20 27.302 -6.389 0.925 1.00 0.00 H new ATOM 0 HD1 TYR A 20 26.316 -5.803 3.229 1.00 0.00 H new ATOM 0 HD2 TYR A 20 26.247 -3.092 -0.059 1.00 0.00 H new ATOM 0 HE1 TYR A 20 24.508 -4.540 4.310 1.00 0.00 H new ATOM 0 HE2 TYR A 20 24.430 -1.839 1.015 1.00 0.00 H new ATOM 0 HH TYR A 20 23.085 -1.659 2.751 1.00 0.00 H new ATOM 309 N TYR A 21 28.883 -4.405 3.676 1.00 0.00 N ATOM 310 CA TYR A 21 28.926 -3.504 4.821 1.00 0.00 C ATOM 311 C TYR A 21 30.227 -2.728 4.861 1.00 0.00 C ATOM 312 O TYR A 21 30.236 -1.500 4.823 1.00 0.00 O ATOM 313 CB TYR A 21 28.794 -4.305 6.111 1.00 0.00 C ATOM 314 CG TYR A 21 28.043 -3.594 7.197 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.659 -3.598 7.219 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.720 -2.927 8.202 1.00 0.00 C ATOM 317 CE1 TYR A 21 25.965 -2.952 8.217 1.00 0.00 C ATOM 318 CE2 TYR A 21 28.038 -2.279 9.205 1.00 0.00 C ATOM 319 CZ TYR A 21 26.656 -2.293 9.213 1.00 0.00 C ATOM 320 OH TYR A 21 25.962 -1.648 10.219 1.00 0.00 O ATOM 0 H TYR A 21 28.773 -5.387 3.929 1.00 0.00 H new ATOM 0 HA TYR A 21 28.099 -2.801 4.724 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.291 -5.247 5.892 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.791 -4.554 6.476 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.116 -4.115 6.442 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.800 -2.915 8.199 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.885 -2.961 8.220 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.580 -1.762 9.983 1.00 0.00 H new ATOM 0 HH TYR A 21 26.596 -1.235 10.841 1.00 0.00 H new ATOM 330 N ALA A 22 31.327 -3.458 4.945 1.00 0.00 N ATOM 331 CA ALA A 22 32.639 -2.844 5.054 1.00 0.00 C ATOM 332 C ALA A 22 33.051 -2.188 3.736 1.00 0.00 C ATOM 333 O ALA A 22 33.894 -1.294 3.720 1.00 0.00 O ATOM 334 CB ALA A 22 33.656 -3.873 5.513 1.00 0.00 C ATOM 0 H ALA A 22 31.337 -4.478 4.940 1.00 0.00 H new ATOM 0 HA ALA A 22 32.596 -2.052 5.802 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.637 -3.405 5.592 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.362 -4.266 6.486 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.700 -4.688 4.791 1.00 0.00 H new ATOM 340 N SER A 23 32.447 -2.621 2.634 1.00 0.00 N ATOM 341 CA SER A 23 32.630 -1.935 1.360 1.00 0.00 C ATOM 342 C SER A 23 31.982 -0.549 1.414 1.00 0.00 C ATOM 343 O SER A 23 32.501 0.407 0.850 1.00 0.00 O ATOM 344 CB SER A 23 32.041 -2.759 0.212 1.00 0.00 C ATOM 345 OG SER A 23 32.715 -4.001 0.086 1.00 0.00 O ATOM 0 H SER A 23 31.833 -3.435 2.597 1.00 0.00 H new ATOM 0 HA SER A 23 33.698 -1.817 1.178 1.00 0.00 H new ATOM 0 HB2 SER A 23 30.980 -2.932 0.390 1.00 0.00 H new ATOM 0 HB3 SER A 23 32.121 -2.201 -0.721 1.00 0.00 H new ATOM 0 HG SER A 23 32.383 -4.624 0.766 1.00 0.00 H new ATOM 351 N LEU A 24 30.862 -0.460 2.128 1.00 0.00 N ATOM 352 CA LEU A 24 30.172 0.797 2.366 1.00 0.00 C ATOM 353 C LEU A 24 30.986 1.631 3.333 1.00 0.00 C ATOM 354 O LEU A 24 31.031 2.849 3.230 1.00 0.00 O ATOM 355 CB LEU A 24 28.773 0.530 2.943 1.00 0.00 C ATOM 356 CG LEU A 24 28.052 1.750 3.510 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.175 2.401 2.451 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.229 1.357 4.725 1.00 0.00 C ATOM 0 H LEU A 24 30.408 -1.266 2.559 1.00 0.00 H new ATOM 0 HA LEU A 24 30.059 1.336 1.426 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.153 0.095 2.159 1.00 0.00 H new ATOM 0 HB3 LEU A 24 28.861 -0.217 3.732 1.00 0.00 H new ATOM 0 HG LEU A 24 28.800 2.480 3.820 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.671 3.268 2.878 1.00 0.00 H new ATOM 0 HD12 LEU A 24 27.793 2.718 1.611 1.00 0.00 H new ATOM 0 HD13 LEU A 24 26.431 1.684 2.104 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.720 2.236 5.120 1.00 0.00 H new ATOM 0 HD22 LEU A 24 26.490 0.609 4.438 1.00 0.00 H new ATOM 0 HD23 LEU A 24 27.885 0.944 5.491 1.00 0.00 H new ATOM 370 N ARG A 25 31.641 0.954 4.264 1.00 0.00 N ATOM 371 CA ARG A 25 32.513 1.612 5.221 1.00 0.00 C ATOM 372 C ARG A 25 33.684 2.264 4.503 1.00 0.00 C ATOM 373 O ARG A 25 34.031 3.404 4.785 1.00 0.00 O ATOM 374 CB ARG A 25 33.017 0.605 6.255 1.00 0.00 C ATOM 375 CG ARG A 25 31.925 0.081 7.167 1.00 0.00 C ATOM 376 CD ARG A 25 31.278 1.205 7.956 1.00 0.00 C ATOM 377 NE ARG A 25 32.166 1.697 9.009 1.00 0.00 N ATOM 378 CZ ARG A 25 31.948 1.531 10.313 1.00 0.00 C ATOM 379 NH1 ARG A 25 30.817 0.979 10.742 1.00 0.00 N ATOM 380 NH2 ARG A 25 32.853 1.949 11.186 1.00 0.00 N ATOM 0 H ARG A 25 31.583 -0.058 4.376 1.00 0.00 H new ATOM 0 HA ARG A 25 31.946 2.387 5.737 1.00 0.00 H new ATOM 0 HB2 ARG A 25 33.482 -0.234 5.737 1.00 0.00 H new ATOM 0 HB3 ARG A 25 33.792 1.075 6.861 1.00 0.00 H new ATOM 0 HG2 ARG A 25 31.168 -0.432 6.574 1.00 0.00 H new ATOM 0 HG3 ARG A 25 32.344 -0.654 7.854 1.00 0.00 H new ATOM 0 HD2 ARG A 25 31.021 2.023 7.283 1.00 0.00 H new ATOM 0 HD3 ARG A 25 30.347 0.852 8.399 1.00 0.00 H new ATOM 0 HE ARG A 25 33.007 2.200 8.727 1.00 0.00 H new ATOM 0 HH11 ARG A 25 30.109 0.679 10.071 1.00 0.00 H new ATOM 0 HH12 ARG A 25 30.657 0.855 11.742 1.00 0.00 H new ATOM 0 HH21 ARG A 25 33.710 2.395 10.858 1.00 0.00 H new ATOM 0 HH22 ARG A 25 32.693 1.825 12.186 1.00 0.00 H new ATOM 394 N HIS A 26 34.278 1.537 3.561 1.00 0.00 N ATOM 395 CA HIS A 26 35.382 2.068 2.768 1.00 0.00 C ATOM 396 C HIS A 26 34.881 3.123 1.783 1.00 0.00 C ATOM 397 O HIS A 26 35.473 4.198 1.649 1.00 0.00 O ATOM 398 CB HIS A 26 36.087 0.941 2.009 1.00 0.00 C ATOM 399 CG HIS A 26 37.558 1.165 1.831 1.00 0.00 C ATOM 400 ND1 HIS A 26 38.405 0.221 1.297 1.00 0.00 N ATOM 401 CD2 HIS A 26 38.333 2.239 2.119 1.00 0.00 C ATOM 402 CE1 HIS A 26 39.632 0.700 1.264 1.00 0.00 C ATOM 403 NE2 HIS A 26 39.617 1.924 1.756 1.00 0.00 N ATOM 0 H HIS A 26 34.014 0.580 3.328 1.00 0.00 H new ATOM 0 HA HIS A 26 36.093 2.535 3.449 1.00 0.00 H new ATOM 0 HB2 HIS A 26 35.933 0.003 2.543 1.00 0.00 H new ATOM 0 HB3 HIS A 26 35.624 0.830 1.029 1.00 0.00 H new ATOM 0 HD2 HIS A 26 38.001 3.170 2.554 1.00 0.00 H new ATOM 0 HE1 HIS A 26 40.503 0.178 0.896 1.00 0.00 H new ATOM 0 HE2 HIS A 26 40.428 2.536 1.851 1.00 0.00 H new ATOM 412 N TYR A 27 33.786 2.801 1.104 1.00 0.00 N ATOM 413 CA TYR A 27 33.163 3.706 0.144 1.00 0.00 C ATOM 414 C TYR A 27 32.787 5.019 0.825 1.00 0.00 C ATOM 415 O TYR A 27 32.966 6.096 0.261 1.00 0.00 O ATOM 416 CB TYR A 27 31.936 3.013 -0.488 1.00 0.00 C ATOM 417 CG TYR A 27 30.750 3.906 -0.804 1.00 0.00 C ATOM 418 CD1 TYR A 27 29.799 4.203 0.167 1.00 0.00 C ATOM 419 CD2 TYR A 27 30.566 4.425 -2.081 1.00 0.00 C ATOM 420 CE1 TYR A 27 28.704 4.996 -0.121 1.00 0.00 C ATOM 421 CE2 TYR A 27 29.471 5.216 -2.377 1.00 0.00 C ATOM 422 CZ TYR A 27 28.545 5.498 -1.392 1.00 0.00 C ATOM 423 OH TYR A 27 27.452 6.283 -1.685 1.00 0.00 O ATOM 0 H TYR A 27 33.305 1.907 1.203 1.00 0.00 H new ATOM 0 HA TYR A 27 33.867 3.945 -0.653 1.00 0.00 H new ATOM 0 HB2 TYR A 27 32.254 2.527 -1.410 1.00 0.00 H new ATOM 0 HB3 TYR A 27 31.602 2.226 0.188 1.00 0.00 H new ATOM 0 HD1 TYR A 27 29.918 3.807 1.164 1.00 0.00 H new ATOM 0 HD2 TYR A 27 31.289 4.207 -2.853 1.00 0.00 H new ATOM 0 HE1 TYR A 27 27.978 5.220 0.647 1.00 0.00 H new ATOM 0 HE2 TYR A 27 29.341 5.611 -3.374 1.00 0.00 H new ATOM 0 HH TYR A 27 27.489 6.558 -2.625 1.00 0.00 H new