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= 0.38 F(o=0.77,f=2.5) USER MOD Set 1.2: A 24 TYR OH : rot -35:sc= 2.14 USER MOD Single : A 15 SER OG : rot 180:sc= 0.192 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.077 F(o=-2.3!,f=-0.077) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.241 X(o=-0.24,f=-0.062) USER MOD ----------------------------------------------------------------- ATOM 179 N PHE A 13 3.940 -2.144 3.618 1.00 2.48 N ATOM 180 CA PHE A 13 4.175 -3.369 2.864 1.00 2.60 C ATOM 181 C PHE A 13 4.571 -3.049 1.430 1.00 2.06 C ATOM 182 O PHE A 13 3.956 -2.206 0.776 1.00 2.38 O ATOM 183 CB PHE A 13 2.930 -4.252 2.866 1.00 3.45 C ATOM 184 CG PHE A 13 3.213 -5.695 2.555 1.00 4.04 C ATOM 185 CD1 PHE A 13 3.574 -6.576 3.563 1.00 4.66 C ATOM 186 CD2 PHE A 13 3.117 -6.170 1.259 1.00 4.44 C ATOM 187 CE1 PHE A 13 3.832 -7.903 3.283 1.00 5.49 C ATOM 188 CE2 PHE A 13 3.374 -7.497 0.970 1.00 5.33 C ATOM 189 CZ PHE A 13 3.732 -8.365 1.984 1.00 5.79 C ATOM 0 HA PHE A 13 4.991 -3.907 3.347 1.00 2.60 H new ATOM 0 HB2 PHE A 13 2.451 -4.187 3.843 1.00 3.45 H new ATOM 0 HB3 PHE A 13 2.219 -3.865 2.136 1.00 3.45 H new ATOM 0 HD1 PHE A 13 3.654 -6.220 4.579 1.00 4.66 H new ATOM 0 HD2 PHE A 13 2.838 -5.495 0.463 1.00 4.44 H new ATOM 0 HE1 PHE A 13 4.111 -8.579 4.078 1.00 5.49 H new ATOM 0 HE2 PHE A 13 3.295 -7.855 -0.046 1.00 5.33 H new ATOM 0 HZ PHE A 13 3.933 -9.403 1.762 1.00 5.79 H new ATOM 199 N GLU A 14 5.600 -3.727 0.950 1.00 2.04 N ATOM 200 CA GLU A 14 6.084 -3.531 -0.399 1.00 2.10 C ATOM 201 C GLU A 14 6.770 -4.795 -0.899 1.00 2.18 C ATOM 202 O GLU A 14 7.613 -4.748 -1.796 1.00 2.76 O ATOM 203 CB GLU A 14 7.050 -2.349 -0.438 1.00 2.40 C ATOM 204 CG GLU A 14 8.240 -2.503 0.493 1.00 3.05 C ATOM 205 CD GLU A 14 9.205 -1.336 0.405 1.00 3.61 C ATOM 206 OE1 GLU A 14 9.014 -0.351 1.148 1.00 4.14 O ATOM 207 OE2 GLU A 14 10.151 -1.409 -0.407 1.00 3.89 O ATOM 0 H GLU A 14 6.119 -4.424 1.484 1.00 2.04 H new ATOM 0 HA GLU A 14 5.239 -3.315 -1.052 1.00 2.10 H new ATOM 0 HB2 GLU A 14 7.412 -2.220 -1.458 1.00 2.40 H new ATOM 0 HB3 GLU A 14 6.509 -1.440 -0.175 1.00 2.40 H new ATOM 0 HG2 GLU A 14 7.884 -2.599 1.519 1.00 3.05 H new ATOM 0 HG3 GLU A 14 8.768 -3.425 0.252 1.00 3.05 H new ATOM 214 N SER A 15 6.395 -5.926 -0.311 1.00 2.07 N ATOM 215 CA SER A 15 6.975 -7.213 -0.682 1.00 2.41 C ATOM 216 C SER A 15 6.264 -7.806 -1.898 1.00 1.74 C ATOM 217 O SER A 15 5.930 -7.086 -2.841 1.00 1.50 O ATOM 218 CB SER A 15 6.906 -8.178 0.505 1.00 3.26 C ATOM 219 OG SER A 15 7.776 -9.280 0.317 1.00 3.94 O ATOM 0 H SER A 15 5.691 -5.978 0.425 1.00 2.07 H new ATOM 0 HA SER A 15 8.020 -7.056 -0.951 1.00 2.41 H new ATOM 0 HB2 SER A 15 7.173 -7.652 1.421 1.00 3.26 H new ATOM 0 HB3 SER A 15 5.884 -8.535 0.629 1.00 3.26 H new ATOM 0 HG SER A 15 7.715 -9.880 1.089 1.00 3.94 H new ATOM 225 N ILE A 16 6.045 -9.119 -1.869 1.00 1.74 N ATOM 226 CA ILE A 16 5.383 -9.826 -2.963 1.00 1.55 C ATOM 227 C ILE A 16 4.159 -9.065 -3.455 1.00 1.46 C ATOM 228 O ILE A 16 4.074 -8.695 -4.627 1.00 1.88 O ATOM 229 CB ILE A 16 4.939 -11.236 -2.527 1.00 1.91 C ATOM 230 CG1 ILE A 16 6.086 -11.971 -1.833 1.00 2.50 C ATOM 231 CG2 ILE A 16 4.449 -12.030 -3.730 1.00 2.50 C ATOM 232 CD1 ILE A 16 5.939 -12.040 -0.328 1.00 2.80 C ATOM 0 H ILE A 16 6.320 -9.720 -1.092 1.00 1.74 H new ATOM 0 HA ILE A 16 6.111 -9.904 -3.771 1.00 1.55 H new ATOM 0 HB ILE A 16 4.118 -11.136 -1.817 1.00 1.91 H new ATOM 0 HG12 ILE A 16 6.150 -12.984 -2.230 1.00 2.50 H new ATOM 0 HG13 ILE A 16 7.025 -11.473 -2.076 1.00 2.50 H new ATOM 0 HG21 ILE A 16 4.138 -13.024 -3.408 1.00 2.50 H new ATOM 0 HG22 ILE A 16 3.603 -11.515 -4.186 1.00 2.50 H new ATOM 0 HG23 ILE A 16 5.254 -12.120 -4.459 1.00 2.50 H new ATOM 0 HD11 ILE A 16 6.788 -12.575 0.096 1.00 2.80 H new ATOM 0 HD12 ILE A 16 5.905 -11.030 0.081 1.00 2.80 H new ATOM 0 HD13 ILE A 16 5.017 -12.564 -0.076 1.00 2.80 H new ATOM 244 N ALA A 17 3.217 -8.840 -2.548 1.00 1.37 N ATOM 245 CA ALA A 17 1.988 -8.122 -2.873 1.00 1.86 C ATOM 246 C ALA A 17 1.209 -8.817 -3.989 1.00 1.46 C ATOM 247 O ALA A 17 1.464 -8.586 -5.172 1.00 1.81 O ATOM 248 CB ALA A 17 2.304 -6.686 -3.264 1.00 2.89 C ATOM 0 H ALA A 17 3.280 -9.145 -1.577 1.00 1.37 H new ATOM 0 HA ALA A 17 1.359 -8.119 -1.982 1.00 1.86 H new ATOM 0 HB1 ALA A 17 1.379 -6.162 -3.504 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.801 -6.184 -2.434 1.00 2.89 H new ATOM 0 HB3 ALA A 17 2.959 -6.682 -4.135 1.00 2.89 H new ATOM 254 N ASP A 18 0.260 -9.666 -3.604 1.00 1.71 N ATOM 255 CA ASP A 18 -0.563 -10.391 -4.570 1.00 1.87 C ATOM 256 C ASP A 18 -1.716 -11.098 -3.869 1.00 1.91 C ATOM 257 O ASP A 18 -2.501 -11.810 -4.496 1.00 2.38 O ATOM 258 CB ASP A 18 0.281 -11.412 -5.334 1.00 2.38 C ATOM 259 CG ASP A 18 0.696 -12.581 -4.463 1.00 3.21 C ATOM 260 OD1 ASP A 18 1.504 -12.372 -3.536 1.00 3.80 O ATOM 261 OD2 ASP A 18 0.212 -13.706 -4.709 1.00 3.72 O ATOM 0 H ASP A 18 0.041 -9.870 -2.629 1.00 1.71 H new ATOM 0 HA ASP A 18 -0.970 -9.668 -5.277 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -0.285 -11.782 -6.189 1.00 2.38 H new ATOM 0 HB3 ASP A 18 1.171 -10.922 -5.729 1.00 2.38 H new ATOM 266 N ASN A 19 -1.806 -10.883 -2.565 1.00 1.61 N ATOM 267 CA ASN A 19 -2.843 -11.484 -1.743 1.00 1.80 C ATOM 268 C ASN A 19 -2.736 -10.977 -0.310 1.00 1.58 C ATOM 269 O ASN A 19 -3.290 -11.569 0.617 1.00 1.87 O ATOM 270 CB ASN A 19 -2.726 -13.007 -1.766 1.00 2.11 C ATOM 271 CG ASN A 19 -1.553 -13.533 -0.952 1.00 1.90 C ATOM 272 OD1 ASN A 19 -0.447 -12.798 -0.946 1.00 2.18 O flip ATOM 273 ND2 ASN A 19 -1.640 -14.600 -0.342 1.00 2.02 N flip ATOM 0 H ASN A 19 -1.161 -10.286 -2.047 1.00 1.61 H new ATOM 0 HA ASN A 19 -3.814 -11.201 -2.149 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -3.649 -13.441 -1.382 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -2.622 -13.341 -2.798 1.00 2.11 H new ATOM 0 HD21 ASN A 19 -2.508 -15.135 -0.372 1.00 2.02 H new ATOM 0 HD22 ASN A 19 -0.844 -14.948 0.193 1.00 2.02 H new ATOM 280 N ASN A 20 -2.023 -9.870 -0.145 1.00 1.29 N ATOM 281 CA ASN A 20 -1.821 -9.268 1.163 1.00 1.36 C ATOM 282 C ASN A 20 -1.909 -7.749 1.063 1.00 1.25 C ATOM 283 O ASN A 20 -2.604 -7.102 1.844 1.00 1.53 O ATOM 284 CB ASN A 20 -0.459 -9.679 1.724 1.00 1.61 C ATOM 285 CG ASN A 20 -0.008 -8.770 2.845 1.00 1.93 C ATOM 286 OD1 ASN A 20 0.564 -7.631 2.476 1.00 2.53 O flip ATOM 287 ND2 ASN A 20 -0.176 -9.085 4.022 1.00 2.02 N flip ATOM 0 H ASN A 20 -1.572 -9.368 -0.910 1.00 1.29 H new ATOM 0 HA ASN A 20 -2.602 -9.621 1.836 1.00 1.36 H new ATOM 0 HB2 ASN A 20 -0.512 -10.705 2.089 1.00 1.61 H new ATOM 0 HB3 ASN A 20 0.282 -9.663 0.925 1.00 1.61 H new ATOM 0 HD21 ASN A 20 -0.621 -9.973 4.254 1.00 2.02 H new ATOM 0 HD22 ASN A 20 0.130 -8.458 4.766 1.00 2.02 H new ATOM 294 N ASP A 21 -1.185 -7.188 0.101 1.00 1.13 N ATOM 295 CA ASP A 21 -1.190 -5.752 -0.127 1.00 1.25 C ATOM 296 C ASP A 21 -2.591 -5.312 -0.503 1.00 1.18 C ATOM 297 O ASP A 21 -3.003 -4.194 -0.216 1.00 1.35 O ATOM 298 CB ASP A 21 -0.212 -5.382 -1.240 1.00 1.55 C ATOM 299 CG ASP A 21 -0.759 -5.707 -2.615 1.00 2.32 C ATOM 300 OD1 ASP A 21 -0.801 -6.903 -2.971 1.00 2.65 O ATOM 301 OD2 ASP A 21 -1.141 -4.764 -3.340 1.00 2.98 O ATOM 0 H ASP A 21 -0.584 -7.712 -0.536 1.00 1.13 H new ATOM 0 HA ASP A 21 -0.878 -5.245 0.786 1.00 1.25 H new ATOM 0 HB2 ASP A 21 0.014 -4.317 -1.183 1.00 1.55 H new ATOM 0 HB3 ASP A 21 0.726 -5.916 -1.089 1.00 1.55 H new ATOM 306 N ASP A 22 -3.318 -6.210 -1.155 1.00 1.15 N ATOM 307 CA ASP A 22 -4.685 -5.945 -1.558 1.00 1.37 C ATOM 308 C ASP A 22 -5.604 -6.073 -0.346 1.00 1.28 C ATOM 309 O ASP A 22 -6.826 -6.160 -0.472 1.00 1.60 O ATOM 310 CB ASP A 22 -5.079 -6.930 -2.665 1.00 1.75 C ATOM 311 CG ASP A 22 -6.558 -6.904 -2.997 1.00 2.48 C ATOM 312 OD1 ASP A 22 -6.983 -6.001 -3.747 1.00 3.05 O ATOM 313 OD2 ASP A 22 -7.293 -7.786 -2.504 1.00 2.91 O ATOM 0 H ASP A 22 -2.976 -7.135 -1.416 1.00 1.15 H new ATOM 0 HA ASP A 22 -4.779 -4.932 -1.948 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -4.508 -6.701 -3.565 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -4.801 -7.939 -2.359 1.00 1.75 H new ATOM 318 N SER A 23 -4.998 -6.068 0.840 1.00 1.06 N ATOM 319 CA SER A 23 -5.740 -6.190 2.085 1.00 1.28 C ATOM 320 C SER A 23 -5.557 -4.947 2.947 1.00 1.19 C ATOM 321 O SER A 23 -6.517 -4.451 3.537 1.00 1.48 O ATOM 322 CB SER A 23 -5.295 -7.434 2.857 1.00 1.69 C ATOM 323 OG SER A 23 -6.186 -7.720 3.921 1.00 1.83 O ATOM 0 H SER A 23 -3.989 -5.980 0.961 1.00 1.06 H new ATOM 0 HA SER A 23 -6.797 -6.290 1.839 1.00 1.28 H new ATOM 0 HB2 SER A 23 -5.246 -8.287 2.181 1.00 1.69 H new ATOM 0 HB3 SER A 23 -4.290 -7.281 3.251 1.00 1.69 H new ATOM 0 HG SER A 23 -5.880 -8.520 4.398 1.00 1.83 H new ATOM 329 N TYR A 24 -4.323 -4.440 3.026 1.00 1.12 N ATOM 330 CA TYR A 24 -4.065 -3.244 3.829 1.00 1.37 C ATOM 331 C TYR A 24 -3.096 -2.281 3.151 1.00 1.32 C ATOM 332 O TYR A 24 -2.600 -1.347 3.782 1.00 1.59 O ATOM 333 CB TYR A 24 -3.537 -3.617 5.214 1.00 1.87 C ATOM 334 CG TYR A 24 -2.325 -4.519 5.203 1.00 1.89 C ATOM 335 CD1 TYR A 24 -1.048 -3.995 5.050 1.00 2.33 C ATOM 336 CD2 TYR A 24 -2.458 -5.892 5.363 1.00 2.07 C ATOM 337 CE1 TYR A 24 0.063 -4.816 5.052 1.00 2.56 C ATOM 338 CE2 TYR A 24 -1.351 -6.718 5.369 1.00 2.53 C ATOM 339 CZ TYR A 24 -0.093 -6.176 5.214 1.00 2.61 C ATOM 340 OH TYR A 24 1.010 -6.996 5.221 1.00 3.15 O ATOM 0 H TYR A 24 -3.506 -4.829 2.556 1.00 1.12 H new ATOM 0 HA TYR A 24 -5.022 -2.733 3.933 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -3.288 -2.702 5.752 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -4.334 -4.108 5.772 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -0.922 -2.929 4.928 1.00 2.33 H new ATOM 0 HD2 TYR A 24 -3.442 -6.320 5.485 1.00 2.07 H new ATOM 0 HE1 TYR A 24 1.049 -4.394 4.927 1.00 2.56 H new ATOM 0 HE2 TYR A 24 -1.470 -7.784 5.495 1.00 2.53 H new ATOM 0 HH TYR A 24 1.681 -6.648 4.597 1.00 3.15 H new ATOM 350 N PHE A 25 -2.830 -2.503 1.874 1.00 1.15 N ATOM 351 CA PHE A 25 -1.927 -1.635 1.123 1.00 1.31 C ATOM 352 C PHE A 25 -2.621 -1.051 -0.108 1.00 1.30 C ATOM 353 O PHE A 25 -2.225 -0.003 -0.617 1.00 1.54 O ATOM 354 CB PHE A 25 -0.670 -2.401 0.707 1.00 1.50 C ATOM 355 CG PHE A 25 0.341 -1.552 -0.009 1.00 2.50 C ATOM 356 CD1 PHE A 25 1.119 -0.647 0.691 1.00 3.40 C ATOM 357 CD2 PHE A 25 0.510 -1.659 -1.380 1.00 3.02 C ATOM 358 CE1 PHE A 25 2.049 0.138 0.037 1.00 4.43 C ATOM 359 CE2 PHE A 25 1.440 -0.878 -2.040 1.00 4.06 C ATOM 360 CZ PHE A 25 2.211 0.023 -1.330 1.00 4.66 C ATOM 0 H PHE A 25 -3.223 -3.274 1.334 1.00 1.15 H new ATOM 0 HA PHE A 25 -1.637 -0.810 1.774 1.00 1.31 H new ATOM 0 HB2 PHE A 25 -0.207 -2.832 1.594 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -0.957 -3.231 0.062 1.00 1.50 H new ATOM 0 HD1 PHE A 25 0.998 -0.553 1.760 1.00 3.40 H new ATOM 0 HD2 PHE A 25 -0.092 -2.360 -1.939 1.00 3.02 H new ATOM 0 HE1 PHE A 25 2.649 0.842 0.595 1.00 4.43 H new ATOM 0 HE2 PHE A 25 1.564 -0.972 -3.109 1.00 4.06 H new ATOM 0 HZ PHE A 25 2.938 0.635 -1.843 1.00 4.66 H new ATOM 370 N GLN A 26 -3.659 -1.736 -0.580 1.00 1.20 N ATOM 371 CA GLN A 26 -4.408 -1.290 -1.748 1.00 1.44 C ATOM 372 C GLN A 26 -5.914 -1.335 -1.482 1.00 1.38 C ATOM 373 O GLN A 26 -6.700 -0.749 -2.225 1.00 1.69 O ATOM 374 CB GLN A 26 -4.064 -2.162 -2.958 1.00 1.78 C ATOM 375 CG GLN A 26 -4.641 -1.646 -4.268 1.00 2.32 C ATOM 376 CD GLN A 26 -4.051 -0.311 -4.680 1.00 2.63 C ATOM 377 OE1 GLN A 26 -3.049 -0.256 -5.393 1.00 2.84 O ATOM 378 NE2 GLN A 26 -4.673 0.774 -4.234 1.00 3.30 N ATOM 0 H GLN A 26 -4.000 -2.605 -0.169 1.00 1.20 H new ATOM 0 HA GLN A 26 -4.128 -0.258 -1.959 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -2.980 -2.229 -3.050 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -4.432 -3.173 -2.782 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -4.458 -2.378 -5.055 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -5.722 -1.547 -4.170 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -5.501 0.682 -3.645 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -4.323 1.700 -4.480 1.00 3.30 H new ATOM 387 N ARG A 27 -6.308 -2.044 -0.423 1.00 1.20 N ATOM 388 CA ARG A 27 -7.710 -2.167 -0.057 1.00 1.45 C ATOM 389 C ARG A 27 -8.222 -0.899 0.629 1.00 1.35 C ATOM 390 O ARG A 27 -8.648 -0.936 1.783 1.00 1.64 O ATOM 391 CB ARG A 27 -7.892 -3.372 0.866 1.00 2.15 C ATOM 392 CG ARG A 27 -9.337 -3.794 1.027 1.00 3.08 C ATOM 393 CD ARG A 27 -9.468 -5.010 1.930 1.00 3.84 C ATOM 394 NE ARG A 27 -10.858 -5.436 2.074 1.00 4.47 N ATOM 395 CZ ARG A 27 -11.253 -6.407 2.891 1.00 5.31 C ATOM 396 NH1 ARG A 27 -10.367 -7.056 3.637 1.00 5.62 N ATOM 397 NH2 ARG A 27 -12.536 -6.731 2.965 1.00 6.11 N ATOM 0 H ARG A 27 -5.668 -2.542 0.196 1.00 1.20 H new ATOM 0 HA ARG A 27 -8.291 -2.309 -0.968 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -7.318 -4.211 0.473 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -7.479 -3.135 1.847 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -9.914 -2.968 1.443 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -9.762 -4.019 0.049 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -8.878 -5.830 1.522 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -9.056 -4.779 2.912 1.00 3.84 H new ATOM 0 HE ARG A 27 -11.566 -4.961 1.515 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -9.378 -6.810 3.585 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -10.675 -7.800 4.263 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -13.221 -6.235 2.395 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -12.838 -7.476 3.592 1.00 6.11 H new