USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 104 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 :FLIP amide:sc= -1.52 F(o=-2.2!,f=-0.45) USER MOD Set 1.2: A 24 TYR OH : rot 180:sc= 1.07 USER MOD Single : A 15 SER OG : rot 33:sc= 0.0401 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.073) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN :FLIP amide:sc= -0.0788 F(o=-1.3,f=-0.079) USER MOD ----------------------------------------------------------------- ATOM 179 N PHE A 13 4.802 0.008 0.785 1.00 2.48 N ATOM 180 CA PHE A 13 4.801 -0.960 -0.302 1.00 2.60 C ATOM 181 C PHE A 13 3.839 -0.516 -1.393 1.00 2.06 C ATOM 182 O PHE A 13 3.453 0.651 -1.451 1.00 2.38 O ATOM 183 CB PHE A 13 4.412 -2.349 0.215 1.00 3.45 C ATOM 184 CG PHE A 13 5.579 -3.285 0.363 1.00 4.04 C ATOM 185 CD1 PHE A 13 6.270 -3.733 -0.751 1.00 4.66 C ATOM 186 CD2 PHE A 13 5.985 -3.713 1.616 1.00 4.44 C ATOM 187 CE1 PHE A 13 7.344 -4.593 -0.617 1.00 5.49 C ATOM 188 CE2 PHE A 13 7.058 -4.572 1.757 1.00 5.33 C ATOM 189 CZ PHE A 13 7.735 -5.021 0.633 1.00 5.79 C ATOM 0 HA PHE A 13 5.807 -1.017 -0.718 1.00 2.60 H new ATOM 0 HB2 PHE A 13 3.918 -2.243 1.181 1.00 3.45 H new ATOM 0 HB3 PHE A 13 3.686 -2.791 -0.468 1.00 3.45 H new ATOM 0 HD1 PHE A 13 5.966 -3.407 -1.735 1.00 4.66 H new ATOM 0 HD2 PHE A 13 5.456 -3.371 2.494 1.00 4.44 H new ATOM 0 HE1 PHE A 13 7.877 -4.930 -1.494 1.00 5.49 H new ATOM 0 HE2 PHE A 13 7.369 -4.893 2.740 1.00 5.33 H new ATOM 0 HZ PHE A 13 8.566 -5.704 0.737 1.00 5.79 H new ATOM 199 N GLU A 14 3.452 -1.444 -2.258 1.00 2.04 N ATOM 200 CA GLU A 14 2.538 -1.128 -3.340 1.00 2.10 C ATOM 201 C GLU A 14 1.970 -2.396 -3.969 1.00 2.18 C ATOM 202 O GLU A 14 0.781 -2.463 -4.281 1.00 2.76 O ATOM 203 CB GLU A 14 3.253 -0.286 -4.394 1.00 2.40 C ATOM 204 CG GLU A 14 2.347 0.150 -5.527 1.00 3.05 C ATOM 205 CD GLU A 14 3.079 0.946 -6.589 1.00 3.61 C ATOM 206 OE1 GLU A 14 3.276 2.163 -6.387 1.00 4.14 O ATOM 207 OE2 GLU A 14 3.454 0.353 -7.623 1.00 3.89 O ATOM 0 H GLU A 14 3.757 -2.417 -2.229 1.00 2.04 H new ATOM 0 HA GLU A 14 1.705 -0.557 -2.930 1.00 2.10 H new ATOM 0 HB2 GLU A 14 3.678 0.597 -3.917 1.00 2.40 H new ATOM 0 HB3 GLU A 14 4.085 -0.858 -4.803 1.00 2.40 H new ATOM 0 HG2 GLU A 14 1.896 -0.730 -5.985 1.00 3.05 H new ATOM 0 HG3 GLU A 14 1.533 0.752 -5.124 1.00 3.05 H new ATOM 214 N SER A 15 2.825 -3.398 -4.151 1.00 2.07 N ATOM 215 CA SER A 15 2.402 -4.663 -4.743 1.00 2.41 C ATOM 216 C SER A 15 3.489 -5.725 -4.616 1.00 1.74 C ATOM 217 O SER A 15 4.659 -5.472 -4.906 1.00 1.50 O ATOM 218 CB SER A 15 2.039 -4.471 -6.215 1.00 3.26 C ATOM 219 OG SER A 15 3.140 -3.971 -6.953 1.00 3.94 O ATOM 0 H SER A 15 3.812 -3.359 -3.898 1.00 2.07 H new ATOM 0 HA SER A 15 1.522 -5.004 -4.197 1.00 2.41 H new ATOM 0 HB2 SER A 15 1.715 -5.421 -6.639 1.00 3.26 H new ATOM 0 HB3 SER A 15 1.199 -3.782 -6.298 1.00 3.26 H new ATOM 0 HG SER A 15 3.974 -4.320 -6.574 1.00 3.94 H new ATOM 225 N ILE A 16 3.090 -6.914 -4.179 1.00 1.74 N ATOM 226 CA ILE A 16 4.019 -8.026 -4.019 1.00 1.55 C ATOM 227 C ILE A 16 3.389 -9.327 -4.504 1.00 1.46 C ATOM 228 O ILE A 16 4.090 -10.280 -4.847 1.00 1.88 O ATOM 229 CB ILE A 16 4.456 -8.194 -2.556 1.00 1.91 C ATOM 230 CG1 ILE A 16 3.241 -8.416 -1.660 1.00 2.50 C ATOM 231 CG2 ILE A 16 5.251 -6.979 -2.098 1.00 2.50 C ATOM 232 CD1 ILE A 16 3.609 -8.775 -0.242 1.00 2.80 C ATOM 0 H ILE A 16 2.126 -7.133 -3.928 1.00 1.74 H new ATOM 0 HA ILE A 16 4.898 -7.797 -4.621 1.00 1.55 H new ATOM 0 HB ILE A 16 5.099 -9.071 -2.482 1.00 1.91 H new ATOM 0 HG12 ILE A 16 2.632 -7.512 -1.653 1.00 2.50 H new ATOM 0 HG13 ILE A 16 2.626 -9.211 -2.082 1.00 2.50 H new ATOM 0 HG21 ILE A 16 5.554 -7.113 -1.059 1.00 2.50 H new ATOM 0 HG22 ILE A 16 6.137 -6.867 -2.723 1.00 2.50 H new ATOM 0 HG23 ILE A 16 4.632 -6.086 -2.183 1.00 2.50 H new ATOM 0 HD11 ILE A 16 2.701 -8.920 0.344 1.00 2.80 H new ATOM 0 HD12 ILE A 16 4.193 -9.695 -0.240 1.00 2.80 H new ATOM 0 HD13 ILE A 16 4.199 -7.970 0.196 1.00 2.80 H new ATOM 244 N ALA A 17 2.059 -9.351 -4.534 1.00 1.37 N ATOM 245 CA ALA A 17 1.319 -10.529 -4.974 1.00 1.86 C ATOM 246 C ALA A 17 -0.177 -10.230 -5.083 1.00 1.46 C ATOM 247 O ALA A 17 -0.626 -9.646 -6.069 1.00 1.81 O ATOM 248 CB ALA A 17 1.567 -11.696 -4.027 1.00 2.89 C ATOM 0 H ALA A 17 1.471 -8.565 -4.258 1.00 1.37 H new ATOM 0 HA ALA A 17 1.678 -10.805 -5.966 1.00 1.86 H new ATOM 0 HB1 ALA A 17 1.008 -12.567 -4.369 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.631 -11.931 -4.010 1.00 2.89 H new ATOM 0 HB3 ALA A 17 1.239 -11.426 -3.023 1.00 2.89 H new ATOM 254 N ASP A 18 -0.941 -10.625 -4.062 1.00 1.71 N ATOM 255 CA ASP A 18 -2.386 -10.401 -4.044 1.00 1.87 C ATOM 256 C ASP A 18 -3.010 -10.983 -2.777 1.00 1.91 C ATOM 257 O ASP A 18 -4.202 -11.289 -2.747 1.00 2.38 O ATOM 258 CB ASP A 18 -3.043 -11.029 -5.278 1.00 2.38 C ATOM 259 CG ASP A 18 -2.699 -12.497 -5.437 1.00 3.21 C ATOM 260 OD1 ASP A 18 -3.355 -13.335 -4.784 1.00 3.72 O ATOM 261 OD2 ASP A 18 -1.771 -12.809 -6.213 1.00 3.80 O ATOM 0 H ASP A 18 -0.581 -11.103 -3.236 1.00 1.71 H new ATOM 0 HA ASP A 18 -2.558 -9.325 -4.058 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -4.125 -10.919 -5.205 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -2.727 -10.487 -6.169 1.00 2.38 H new ATOM 266 N ASN A 19 -2.200 -11.126 -1.731 1.00 1.61 N ATOM 267 CA ASN A 19 -2.677 -11.681 -0.466 1.00 1.80 C ATOM 268 C ASN A 19 -2.269 -10.803 0.715 1.00 1.58 C ATOM 269 O ASN A 19 -2.714 -11.021 1.842 1.00 1.87 O ATOM 270 CB ASN A 19 -2.131 -13.096 -0.270 1.00 2.11 C ATOM 271 CG ASN A 19 -0.619 -13.119 -0.144 1.00 1.90 C ATOM 272 OD1 ASN A 19 -0.077 -13.012 0.954 1.00 2.18 O ATOM 273 ND2 ASN A 19 0.067 -13.260 -1.273 1.00 2.02 N ATOM 0 H ASN A 19 -1.214 -10.866 -1.733 1.00 1.61 H new ATOM 0 HA ASN A 19 -3.766 -11.715 -0.507 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -2.574 -13.533 0.625 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -2.432 -13.719 -1.112 1.00 2.11 H new ATOM 0 HD21 ASN A 19 1.086 -13.283 -1.251 1.00 2.02 H new ATOM 0 HD22 ASN A 19 -0.426 -13.345 -2.162 1.00 2.02 H new ATOM 280 N ASN A 20 -1.420 -9.814 0.452 1.00 1.29 N ATOM 281 CA ASN A 20 -0.951 -8.912 1.500 1.00 1.36 C ATOM 282 C ASN A 20 -1.042 -7.455 1.053 1.00 1.25 C ATOM 283 O ASN A 20 -1.703 -6.636 1.690 1.00 1.53 O ATOM 284 CB ASN A 20 0.494 -9.243 1.876 1.00 1.61 C ATOM 285 CG ASN A 20 1.065 -8.252 2.868 1.00 1.93 C ATOM 286 OD1 ASN A 20 1.336 -7.039 2.398 1.00 2.53 O flip ATOM 287 ND2 ASN A 20 1.251 -8.568 4.043 1.00 2.02 N flip ATOM 0 H ASN A 20 -1.043 -9.617 -0.475 1.00 1.29 H new ATOM 0 HA ASN A 20 -1.593 -9.049 2.370 1.00 1.36 H new ATOM 0 HB2 ASN A 20 0.537 -10.246 2.300 1.00 1.61 H new ATOM 0 HB3 ASN A 20 1.110 -9.251 0.977 1.00 1.61 H new ATOM 0 HD21 ASN A 20 1.028 -9.512 4.359 1.00 2.02 H new ATOM 0 HD22 ASN A 20 1.628 -7.886 4.701 1.00 2.02 H new ATOM 294 N ASP A 21 -0.352 -7.140 -0.034 1.00 1.13 N ATOM 295 CA ASP A 21 -0.348 -5.790 -0.577 1.00 1.25 C ATOM 296 C ASP A 21 -1.767 -5.366 -0.913 1.00 1.18 C ATOM 297 O ASP A 21 -2.181 -4.249 -0.608 1.00 1.35 O ATOM 298 CB ASP A 21 0.534 -5.718 -1.824 1.00 1.55 C ATOM 299 CG ASP A 21 0.056 -6.644 -2.926 1.00 2.32 C ATOM 300 OD1 ASP A 21 0.237 -7.872 -2.789 1.00 2.65 O ATOM 301 OD2 ASP A 21 -0.498 -6.140 -3.926 1.00 2.98 O ATOM 0 H ASP A 21 0.215 -7.805 -0.559 1.00 1.13 H new ATOM 0 HA ASP A 21 0.059 -5.111 0.172 1.00 1.25 H new ATOM 0 HB2 ASP A 21 0.550 -4.693 -2.196 1.00 1.55 H new ATOM 0 HB3 ASP A 21 1.559 -5.976 -1.556 1.00 1.55 H new ATOM 306 N ASP A 22 -2.506 -6.269 -1.543 1.00 1.15 N ATOM 307 CA ASP A 22 -3.887 -6.008 -1.900 1.00 1.37 C ATOM 308 C ASP A 22 -4.793 -6.341 -0.723 1.00 1.28 C ATOM 309 O ASP A 22 -5.999 -6.530 -0.885 1.00 1.60 O ATOM 310 CB ASP A 22 -4.280 -6.838 -3.121 1.00 1.75 C ATOM 311 CG ASP A 22 -3.724 -6.270 -4.412 1.00 2.48 C ATOM 312 OD1 ASP A 22 -4.179 -5.183 -4.826 1.00 3.05 O ATOM 313 OD2 ASP A 22 -2.832 -6.910 -5.009 1.00 2.91 O ATOM 0 H ASP A 22 -2.167 -7.191 -1.817 1.00 1.15 H new ATOM 0 HA ASP A 22 -3.999 -4.952 -2.147 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -3.921 -7.859 -2.993 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -5.367 -6.888 -3.188 1.00 1.75 H new ATOM 318 N SER A 23 -4.197 -6.411 0.468 1.00 1.06 N ATOM 319 CA SER A 23 -4.942 -6.724 1.678 1.00 1.28 C ATOM 320 C SER A 23 -5.050 -5.501 2.581 1.00 1.19 C ATOM 321 O SER A 23 -6.129 -5.195 3.089 1.00 1.48 O ATOM 322 CB SER A 23 -4.283 -7.879 2.436 1.00 1.69 C ATOM 323 OG SER A 23 -5.052 -8.255 3.565 1.00 1.83 O ATOM 0 H SER A 23 -3.200 -6.254 0.616 1.00 1.06 H new ATOM 0 HA SER A 23 -5.947 -7.027 1.383 1.00 1.28 H new ATOM 0 HB2 SER A 23 -4.166 -8.735 1.771 1.00 1.69 H new ATOM 0 HB3 SER A 23 -3.283 -7.585 2.755 1.00 1.69 H new ATOM 0 HG SER A 23 -4.610 -8.995 4.030 1.00 1.83 H new ATOM 329 N TYR A 24 -3.934 -4.801 2.785 1.00 1.12 N ATOM 330 CA TYR A 24 -3.953 -3.609 3.630 1.00 1.37 C ATOM 331 C TYR A 24 -3.102 -2.478 3.056 1.00 1.32 C ATOM 332 O TYR A 24 -2.984 -1.414 3.665 1.00 1.59 O ATOM 333 CB TYR A 24 -3.509 -3.939 5.056 1.00 1.87 C ATOM 334 CG TYR A 24 -2.136 -4.560 5.161 1.00 1.89 C ATOM 335 CD1 TYR A 24 -1.939 -5.904 4.876 1.00 2.33 C ATOM 336 CD2 TYR A 24 -1.037 -3.798 5.530 1.00 2.07 C ATOM 337 CE1 TYR A 24 -0.685 -6.473 4.958 1.00 2.56 C ATOM 338 CE2 TYR A 24 0.222 -4.361 5.612 1.00 2.53 C ATOM 339 CZ TYR A 24 0.386 -5.703 5.383 1.00 2.61 C ATOM 340 OH TYR A 24 1.647 -6.258 5.406 1.00 3.15 O ATOM 0 H TYR A 24 -3.024 -5.032 2.386 1.00 1.12 H new ATOM 0 HA TYR A 24 -4.985 -3.260 3.656 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -3.525 -3.024 5.648 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -4.236 -4.619 5.500 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -2.781 -6.514 4.585 1.00 2.33 H new ATOM 0 HD2 TYR A 24 -1.167 -2.750 5.756 1.00 2.07 H new ATOM 0 HE1 TYR A 24 -0.539 -7.510 4.693 1.00 2.56 H new ATOM 0 HE2 TYR A 24 1.075 -3.745 5.856 1.00 2.53 H new ATOM 0 HH TYR A 24 2.291 -5.593 5.726 1.00 3.15 H new ATOM 350 N PHE A 25 -2.509 -2.703 1.887 1.00 1.15 N ATOM 351 CA PHE A 25 -1.693 -1.677 1.240 1.00 1.31 C ATOM 352 C PHE A 25 -2.434 -1.086 0.047 1.00 1.30 C ATOM 353 O PHE A 25 -2.206 0.062 -0.335 1.00 1.54 O ATOM 354 CB PHE A 25 -0.350 -2.247 0.781 1.00 1.50 C ATOM 355 CG PHE A 25 0.717 -2.225 1.838 1.00 2.50 C ATOM 356 CD1 PHE A 25 1.122 -1.029 2.408 1.00 3.02 C ATOM 357 CD2 PHE A 25 1.306 -3.403 2.271 1.00 3.40 C ATOM 358 CE1 PHE A 25 2.095 -1.007 3.388 1.00 4.06 C ATOM 359 CE2 PHE A 25 2.280 -3.388 3.250 1.00 4.43 C ATOM 360 CZ PHE A 25 2.705 -2.181 3.780 1.00 4.66 C ATOM 0 H PHE A 25 -2.576 -3.580 1.370 1.00 1.15 H new ATOM 0 HA PHE A 25 -1.503 -0.892 1.972 1.00 1.31 H new ATOM 0 HB2 PHE A 25 -0.498 -3.275 0.450 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -0.003 -1.680 -0.083 1.00 1.50 H new ATOM 0 HD1 PHE A 25 0.672 -0.103 2.082 1.00 3.02 H new ATOM 0 HD2 PHE A 25 1.000 -4.344 1.838 1.00 3.40 H new ATOM 0 HE1 PHE A 25 2.378 -0.071 3.847 1.00 4.06 H new ATOM 0 HE2 PHE A 25 2.709 -4.315 3.601 1.00 4.43 H new ATOM 0 HZ PHE A 25 3.511 -2.159 4.498 1.00 4.66 H new ATOM 370 N GLN A 26 -3.325 -1.883 -0.536 1.00 1.20 N ATOM 371 CA GLN A 26 -4.107 -1.452 -1.687 1.00 1.44 C ATOM 372 C GLN A 26 -5.598 -1.618 -1.421 1.00 1.38 C ATOM 373 O GLN A 26 -6.427 -0.973 -2.064 1.00 1.69 O ATOM 374 CB GLN A 26 -3.704 -2.246 -2.930 1.00 1.78 C ATOM 375 CG GLN A 26 -3.048 -1.396 -4.007 1.00 2.32 C ATOM 376 CD GLN A 26 -3.984 -0.345 -4.574 1.00 2.63 C ATOM 377 OE1 GLN A 26 -5.274 -0.656 -4.614 1.00 2.84 O flip ATOM 378 NE2 GLN A 26 -3.550 0.737 -4.975 1.00 3.30 N flip ATOM 0 H GLN A 26 -3.523 -2.835 -0.227 1.00 1.20 H new ATOM 0 HA GLN A 26 -3.903 -0.395 -1.861 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -3.018 -3.040 -2.637 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -4.589 -2.727 -3.347 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -2.167 -0.906 -3.591 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -2.702 -2.042 -4.814 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -2.551 0.935 -4.926 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -4.190 1.434 -5.356 1.00 3.30 H new ATOM 387 N ARG A 27 -5.934 -2.494 -0.477 1.00 1.20 N ATOM 388 CA ARG A 27 -7.326 -2.736 -0.123 1.00 1.45 C ATOM 389 C ARG A 27 -7.838 -1.641 0.809 1.00 1.35 C ATOM 390 O ARG A 27 -8.229 -1.907 1.946 1.00 1.64 O ATOM 391 CB ARG A 27 -7.468 -4.106 0.543 1.00 2.15 C ATOM 392 CG ARG A 27 -8.727 -4.858 0.140 1.00 3.08 C ATOM 393 CD ARG A 27 -9.980 -4.184 0.673 1.00 3.84 C ATOM 394 NE ARG A 27 -10.027 -4.193 2.133 1.00 4.47 N ATOM 395 CZ ARG A 27 -11.027 -3.679 2.844 1.00 5.31 C ATOM 396 NH1 ARG A 27 -12.056 -3.110 2.231 1.00 5.62 N ATOM 397 NH2 ARG A 27 -10.996 -3.733 4.169 1.00 6.11 N ATOM 0 H ARG A 27 -5.261 -3.046 0.054 1.00 1.20 H new ATOM 0 HA ARG A 27 -7.924 -2.722 -1.034 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -6.598 -4.713 0.293 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -7.465 -3.975 1.625 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -8.782 -4.920 -0.947 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -8.676 -5.880 0.515 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -10.018 -3.155 0.315 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -10.860 -4.692 0.279 1.00 3.84 H new ATOM 0 HE ARG A 27 -9.248 -4.618 2.636 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -12.082 -3.066 1.212 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -12.822 -2.717 2.778 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -10.205 -4.169 4.643 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -11.763 -3.339 4.714 1.00 6.11 H new