USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 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 Single : A 15 SER OG : rot 176:sc= -0.113 USER MOD Single : A 19 ASN : amide:sc= -0.707 X(o=-0.71,f=-0.23) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.415 F(o=-3.2!,f=-0.42) USER MOD Single : A 23 SER OG : rot 16:sc= 0.00311 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 179 N PHE A 13 4.687 -1.866 0.662 1.00 2.48 N ATOM 180 CA PHE A 13 5.144 -1.498 -0.674 1.00 2.60 C ATOM 181 C PHE A 13 5.783 -2.682 -1.379 1.00 2.06 C ATOM 182 O PHE A 13 5.151 -3.375 -2.176 1.00 2.38 O ATOM 183 CB PHE A 13 6.136 -0.334 -0.592 1.00 3.45 C ATOM 184 CG PHE A 13 6.544 0.214 -1.931 1.00 4.04 C ATOM 185 CD1 PHE A 13 5.758 1.154 -2.581 1.00 4.44 C ATOM 186 CD2 PHE A 13 7.712 -0.212 -2.542 1.00 4.66 C ATOM 187 CE1 PHE A 13 6.129 1.656 -3.814 1.00 5.33 C ATOM 188 CE2 PHE A 13 8.090 0.287 -3.774 1.00 5.49 C ATOM 189 CZ PHE A 13 7.299 1.232 -4.406 1.00 5.79 C ATOM 0 HA PHE A 13 4.276 -1.186 -1.254 1.00 2.60 H new ATOM 0 HB2 PHE A 13 5.692 0.468 -0.002 1.00 3.45 H new ATOM 0 HB3 PHE A 13 7.027 -0.666 -0.059 1.00 3.45 H new ATOM 0 HD1 PHE A 13 4.845 1.498 -2.118 1.00 4.44 H new ATOM 0 HD2 PHE A 13 8.335 -0.944 -2.049 1.00 4.66 H new ATOM 0 HE1 PHE A 13 5.502 2.380 -4.313 1.00 5.33 H new ATOM 0 HE2 PHE A 13 8.999 -0.059 -4.243 1.00 5.49 H new ATOM 0 HZ PHE A 13 7.599 1.636 -5.362 1.00 5.79 H new ATOM 199 N GLU A 14 7.042 -2.891 -1.070 1.00 2.04 N ATOM 200 CA GLU A 14 7.823 -3.976 -1.650 1.00 2.10 C ATOM 201 C GLU A 14 7.440 -5.327 -1.045 1.00 2.18 C ATOM 202 O GLU A 14 8.098 -6.338 -1.293 1.00 2.76 O ATOM 203 CB GLU A 14 9.314 -3.714 -1.433 1.00 2.40 C ATOM 204 CG GLU A 14 10.219 -4.564 -2.310 1.00 3.05 C ATOM 205 CD GLU A 14 11.691 -4.271 -2.088 1.00 3.61 C ATOM 206 OE1 GLU A 14 12.297 -4.915 -1.206 1.00 3.89 O ATOM 207 OE2 GLU A 14 12.235 -3.396 -2.793 1.00 4.14 O ATOM 0 H GLU A 14 7.561 -2.315 -0.408 1.00 2.04 H new ATOM 0 HA GLU A 14 7.608 -4.013 -2.718 1.00 2.10 H new ATOM 0 HB2 GLU A 14 9.521 -2.661 -1.626 1.00 2.40 H new ATOM 0 HB3 GLU A 14 9.558 -3.900 -0.387 1.00 2.40 H new ATOM 0 HG2 GLU A 14 10.028 -5.618 -2.109 1.00 3.05 H new ATOM 0 HG3 GLU A 14 9.972 -4.390 -3.357 1.00 3.05 H new ATOM 214 N SER A 15 6.373 -5.341 -0.254 1.00 2.07 N ATOM 215 CA SER A 15 5.909 -6.569 0.387 1.00 2.41 C ATOM 216 C SER A 15 5.548 -7.635 -0.647 1.00 1.74 C ATOM 217 O SER A 15 5.694 -7.425 -1.851 1.00 1.50 O ATOM 218 CB SER A 15 4.701 -6.276 1.278 1.00 3.26 C ATOM 219 OG SER A 15 4.328 -7.418 2.028 1.00 3.94 O ATOM 0 H SER A 15 5.812 -4.516 -0.040 1.00 2.07 H new ATOM 0 HA SER A 15 6.724 -6.954 1.000 1.00 2.41 H new ATOM 0 HB2 SER A 15 4.936 -5.454 1.955 1.00 3.26 H new ATOM 0 HB3 SER A 15 3.862 -5.952 0.662 1.00 3.26 H new ATOM 0 HG SER A 15 3.592 -7.186 2.633 1.00 3.94 H new ATOM 225 N ILE A 16 5.074 -8.780 -0.160 1.00 1.74 N ATOM 226 CA ILE A 16 4.691 -9.891 -1.029 1.00 1.55 C ATOM 227 C ILE A 16 3.707 -9.435 -2.104 1.00 1.46 C ATOM 228 O ILE A 16 3.956 -9.602 -3.298 1.00 1.88 O ATOM 229 CB ILE A 16 4.052 -11.041 -0.221 1.00 1.91 C ATOM 230 CG1 ILE A 16 5.017 -11.541 0.856 1.00 2.50 C ATOM 231 CG2 ILE A 16 3.647 -12.182 -1.145 1.00 2.50 C ATOM 232 CD1 ILE A 16 4.375 -12.482 1.854 1.00 2.80 C ATOM 0 H ILE A 16 4.946 -8.963 0.835 1.00 1.74 H new ATOM 0 HA ILE A 16 5.604 -10.251 -1.504 1.00 1.55 H new ATOM 0 HB ILE A 16 3.156 -10.660 0.269 1.00 1.91 H new ATOM 0 HG12 ILE A 16 5.853 -12.049 0.376 1.00 2.50 H new ATOM 0 HG13 ILE A 16 5.429 -10.684 1.390 1.00 2.50 H new ATOM 0 HG21 ILE A 16 3.198 -12.984 -0.558 1.00 2.50 H new ATOM 0 HG22 ILE A 16 2.924 -11.819 -1.876 1.00 2.50 H new ATOM 0 HG23 ILE A 16 4.528 -12.561 -1.663 1.00 2.50 H new ATOM 0 HD11 ILE A 16 5.117 -12.796 2.588 1.00 2.80 H new ATOM 0 HD12 ILE A 16 3.557 -11.971 2.362 1.00 2.80 H new ATOM 0 HD13 ILE A 16 3.988 -13.357 1.332 1.00 2.80 H new ATOM 244 N ALA A 17 2.589 -8.863 -1.664 1.00 1.37 N ATOM 245 CA ALA A 17 1.562 -8.377 -2.581 1.00 1.86 C ATOM 246 C ALA A 17 1.054 -9.493 -3.490 1.00 1.46 C ATOM 247 O ALA A 17 1.369 -10.664 -3.284 1.00 1.81 O ATOM 248 CB ALA A 17 2.095 -7.216 -3.407 1.00 2.89 C ATOM 0 H ALA A 17 2.371 -8.725 -0.677 1.00 1.37 H new ATOM 0 HA ALA A 17 0.720 -8.026 -1.985 1.00 1.86 H new ATOM 0 HB1 ALA A 17 1.318 -6.865 -4.086 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.392 -6.403 -2.744 1.00 2.89 H new ATOM 0 HB3 ALA A 17 2.958 -7.546 -3.984 1.00 2.89 H new ATOM 254 N ASP A 18 0.256 -9.114 -4.489 1.00 1.71 N ATOM 255 CA ASP A 18 -0.313 -10.069 -5.441 1.00 1.87 C ATOM 256 C ASP A 18 -1.308 -10.996 -4.756 1.00 1.91 C ATOM 257 O ASP A 18 -1.887 -11.884 -5.384 1.00 2.38 O ATOM 258 CB ASP A 18 0.790 -10.887 -6.119 1.00 2.38 C ATOM 259 CG ASP A 18 1.814 -10.010 -6.811 1.00 3.21 C ATOM 260 OD1 ASP A 18 1.586 -9.642 -7.983 1.00 3.80 O ATOM 261 OD2 ASP A 18 2.844 -9.689 -6.181 1.00 3.72 O ATOM 0 H ASP A 18 -0.012 -8.145 -4.660 1.00 1.71 H new ATOM 0 HA ASP A 18 -0.842 -9.499 -6.205 1.00 1.87 H new ATOM 0 HB2 ASP A 18 1.290 -11.507 -5.374 1.00 2.38 H new ATOM 0 HB3 ASP A 18 0.342 -11.563 -6.848 1.00 2.38 H new ATOM 266 N ASN A 19 -1.504 -10.768 -3.466 1.00 1.61 N ATOM 267 CA ASN A 19 -2.417 -11.557 -2.660 1.00 1.80 C ATOM 268 C ASN A 19 -2.480 -11.000 -1.243 1.00 1.58 C ATOM 269 O ASN A 19 -3.247 -11.479 -0.406 1.00 1.87 O ATOM 270 CB ASN A 19 -1.959 -13.010 -2.625 1.00 2.11 C ATOM 271 CG ASN A 19 -0.623 -13.185 -1.932 1.00 1.90 C ATOM 272 OD1 ASN A 19 -0.559 -13.369 -0.716 1.00 2.18 O ATOM 273 ND2 ASN A 19 0.458 -13.130 -2.705 1.00 2.02 N ATOM 0 H ASN A 19 -1.031 -10.027 -2.949 1.00 1.61 H new ATOM 0 HA ASN A 19 -3.411 -11.507 -3.105 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -2.711 -13.611 -2.114 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -1.887 -13.389 -3.645 1.00 2.11 H new ATOM 0 HD21 ASN A 19 1.385 -13.242 -2.294 1.00 2.02 H new ATOM 0 HD22 ASN A 19 0.360 -12.976 -3.708 1.00 2.02 H new ATOM 280 N ASN A 20 -1.665 -9.980 -0.986 1.00 1.29 N ATOM 281 CA ASN A 20 -1.612 -9.349 0.328 1.00 1.36 C ATOM 282 C ASN A 20 -1.941 -7.863 0.226 1.00 1.25 C ATOM 283 O ASN A 20 -2.788 -7.350 0.958 1.00 1.53 O ATOM 284 CB ASN A 20 -0.220 -9.533 0.944 1.00 1.61 C ATOM 285 CG ASN A 20 -0.238 -9.505 2.461 1.00 1.93 C ATOM 286 OD1 ASN A 20 -1.106 -8.677 3.027 1.00 2.53 O flip ATOM 287 ND2 ASN A 20 0.526 -10.213 3.116 1.00 2.02 N flip ATOM 0 H ASN A 20 -1.031 -9.573 -1.673 1.00 1.29 H new ATOM 0 HA ASN A 20 -2.354 -9.826 0.968 1.00 1.36 H new ATOM 0 HB2 ASN A 20 0.198 -10.482 0.608 1.00 1.61 H new ATOM 0 HB3 ASN A 20 0.440 -8.747 0.579 1.00 1.61 H new ATOM 0 HD21 ASN A 20 1.178 -10.836 2.640 1.00 2.02 H new ATOM 0 HD22 ASN A 20 0.507 -10.177 4.135 1.00 2.02 H new ATOM 294 N ASP A 21 -1.270 -7.182 -0.698 1.00 1.13 N ATOM 295 CA ASP A 21 -1.468 -5.750 -0.907 1.00 1.25 C ATOM 296 C ASP A 21 -2.930 -5.423 -1.201 1.00 1.18 C ATOM 297 O ASP A 21 -3.353 -4.275 -1.081 1.00 1.35 O ATOM 298 CB ASP A 21 -0.591 -5.263 -2.062 1.00 1.55 C ATOM 299 CG ASP A 21 -1.073 -5.775 -3.405 1.00 2.32 C ATOM 300 OD1 ASP A 21 -1.202 -7.007 -3.560 1.00 2.65 O ATOM 301 OD2 ASP A 21 -1.320 -4.943 -4.303 1.00 2.98 O ATOM 0 H ASP A 21 -0.579 -7.602 -1.319 1.00 1.13 H new ATOM 0 HA ASP A 21 -1.184 -5.238 0.012 1.00 1.25 H new ATOM 0 HB2 ASP A 21 -0.581 -4.173 -2.073 1.00 1.55 H new ATOM 0 HB3 ASP A 21 0.436 -5.589 -1.898 1.00 1.55 H new ATOM 306 N ASP A 22 -3.695 -6.437 -1.591 1.00 1.15 N ATOM 307 CA ASP A 22 -5.105 -6.260 -1.912 1.00 1.37 C ATOM 308 C ASP A 22 -5.874 -5.632 -0.749 1.00 1.28 C ATOM 309 O ASP A 22 -6.844 -4.906 -0.958 1.00 1.60 O ATOM 310 CB ASP A 22 -5.721 -7.608 -2.277 1.00 1.75 C ATOM 311 CG ASP A 22 -7.019 -7.463 -3.047 1.00 2.48 C ATOM 312 OD1 ASP A 22 -8.083 -7.350 -2.401 1.00 3.05 O ATOM 313 OD2 ASP A 22 -6.973 -7.463 -4.293 1.00 2.91 O ATOM 0 H ASP A 22 -3.359 -7.395 -1.693 1.00 1.15 H new ATOM 0 HA ASP A 22 -5.175 -5.580 -2.761 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -5.010 -8.179 -2.874 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -5.904 -8.179 -1.367 1.00 1.75 H new ATOM 318 N SER A 23 -5.432 -5.914 0.474 1.00 1.06 N ATOM 319 CA SER A 23 -6.083 -5.389 1.665 1.00 1.28 C ATOM 320 C SER A 23 -5.060 -4.959 2.714 1.00 1.19 C ATOM 321 O SER A 23 -5.425 -4.555 3.818 1.00 1.48 O ATOM 322 CB SER A 23 -7.009 -6.447 2.255 1.00 1.69 C ATOM 323 OG SER A 23 -8.223 -6.528 1.531 1.00 1.83 O ATOM 0 H SER A 23 -4.623 -6.505 0.664 1.00 1.06 H new ATOM 0 HA SER A 23 -6.662 -4.512 1.375 1.00 1.28 H new ATOM 0 HB2 SER A 23 -6.511 -7.416 2.244 1.00 1.69 H new ATOM 0 HB3 SER A 23 -7.220 -6.209 3.298 1.00 1.69 H new ATOM 0 HG SER A 23 -8.121 -6.074 0.669 1.00 1.83 H new ATOM 329 N TYR A 24 -3.783 -5.052 2.362 1.00 1.12 N ATOM 330 CA TYR A 24 -2.708 -4.681 3.269 1.00 1.37 C ATOM 331 C TYR A 24 -2.060 -3.370 2.833 1.00 1.32 C ATOM 332 O TYR A 24 -1.677 -2.548 3.666 1.00 1.59 O ATOM 333 CB TYR A 24 -1.679 -5.810 3.316 1.00 1.87 C ATOM 334 CG TYR A 24 -0.315 -5.409 3.821 1.00 1.89 C ATOM 335 CD1 TYR A 24 -0.175 -4.845 5.079 1.00 2.07 C ATOM 336 CD2 TYR A 24 0.825 -5.583 3.047 1.00 2.33 C ATOM 337 CE1 TYR A 24 1.060 -4.465 5.556 1.00 2.53 C ATOM 338 CE2 TYR A 24 2.068 -5.207 3.519 1.00 2.56 C ATOM 339 CZ TYR A 24 2.209 -4.693 4.730 1.00 2.61 C ATOM 340 OH TYR A 24 3.415 -4.269 5.249 1.00 3.15 O ATOM 0 H TYR A 24 -3.468 -5.383 1.450 1.00 1.12 H new ATOM 0 HA TYR A 24 -3.116 -4.528 4.268 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -2.065 -6.607 3.951 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -1.571 -6.225 2.314 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -1.049 -4.701 5.696 1.00 2.07 H new ATOM 0 HD2 TYR A 24 0.739 -6.018 2.062 1.00 2.33 H new ATOM 0 HE1 TYR A 24 1.160 -4.006 6.529 1.00 2.53 H new ATOM 0 HE2 TYR A 24 2.937 -5.334 2.890 1.00 2.56 H new ATOM 0 HH TYR A 24 4.133 -4.470 4.613 1.00 3.15 H new ATOM 350 N PHE A 25 -1.946 -3.182 1.524 1.00 1.15 N ATOM 351 CA PHE A 25 -1.358 -1.968 0.973 1.00 1.31 C ATOM 352 C PHE A 25 -2.429 -1.106 0.316 1.00 1.30 C ATOM 353 O PHE A 25 -2.270 0.108 0.178 1.00 1.54 O ATOM 354 CB PHE A 25 -0.267 -2.319 -0.043 1.00 1.50 C ATOM 355 CG PHE A 25 0.232 -1.132 -0.821 1.00 2.50 C ATOM 356 CD1 PHE A 25 1.017 -0.169 -0.209 1.00 3.02 C ATOM 357 CD2 PHE A 25 -0.090 -0.979 -2.158 1.00 3.40 C ATOM 358 CE1 PHE A 25 1.472 0.925 -0.918 1.00 4.06 C ATOM 359 CE2 PHE A 25 0.360 0.115 -2.873 1.00 4.43 C ATOM 360 CZ PHE A 25 1.143 1.068 -2.253 1.00 4.66 C ATOM 0 H PHE A 25 -2.254 -3.856 0.823 1.00 1.15 H new ATOM 0 HA PHE A 25 -0.909 -1.402 1.789 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.571 -2.779 0.480 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -0.655 -3.063 -0.739 1.00 1.50 H new ATOM 0 HD1 PHE A 25 1.276 -0.275 0.834 1.00 3.02 H new ATOM 0 HD2 PHE A 25 -0.700 -1.723 -2.649 1.00 3.40 H new ATOM 0 HE1 PHE A 25 2.085 1.669 -0.430 1.00 4.06 H new ATOM 0 HE2 PHE A 25 0.099 0.224 -3.915 1.00 4.43 H new ATOM 0 HZ PHE A 25 1.498 1.923 -2.809 1.00 4.66 H new ATOM 370 N GLN A 26 -3.525 -1.741 -0.083 1.00 1.20 N ATOM 371 CA GLN A 26 -4.623 -1.038 -0.732 1.00 1.44 C ATOM 372 C GLN A 26 -5.857 -0.997 0.166 1.00 1.38 C ATOM 373 O GLN A 26 -6.216 0.059 0.687 1.00 1.69 O ATOM 374 CB GLN A 26 -4.967 -1.710 -2.064 1.00 1.78 C ATOM 375 CG GLN A 26 -6.044 -0.981 -2.850 1.00 2.32 C ATOM 376 CD GLN A 26 -6.343 -1.633 -4.186 1.00 2.63 C ATOM 377 OE1 GLN A 26 -5.474 -2.255 -4.795 1.00 2.84 O ATOM 378 NE2 GLN A 26 -7.580 -1.486 -4.651 1.00 3.30 N ATOM 0 H GLN A 26 -3.676 -2.743 0.032 1.00 1.20 H new ATOM 0 HA GLN A 26 -4.303 -0.013 -0.920 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -4.065 -1.775 -2.673 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -5.296 -2.731 -1.872 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -6.958 -0.944 -2.257 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -5.730 0.050 -3.016 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -8.269 -0.962 -4.111 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -7.840 -1.898 -5.547 1.00 3.30 H new ATOM 387 N ARG A 27 -6.495 -2.153 0.348 1.00 1.20 N ATOM 388 CA ARG A 27 -7.693 -2.251 1.177 1.00 1.45 C ATOM 389 C ARG A 27 -8.688 -1.142 0.839 1.00 1.35 C ATOM 390 O ARG A 27 -9.140 -0.410 1.718 1.00 1.64 O ATOM 391 CB ARG A 27 -7.312 -2.192 2.661 1.00 2.15 C ATOM 392 CG ARG A 27 -8.162 -3.089 3.552 1.00 3.08 C ATOM 393 CD ARG A 27 -9.603 -2.610 3.632 1.00 3.84 C ATOM 394 NE ARG A 27 -9.709 -1.286 4.236 1.00 4.47 N ATOM 395 CZ ARG A 27 -10.861 -0.644 4.408 1.00 5.31 C ATOM 396 NH1 ARG A 27 -12.000 -1.205 4.023 1.00 5.62 N ATOM 397 NH2 ARG A 27 -10.874 0.559 4.966 1.00 6.11 N ATOM 0 H ARG A 27 -6.200 -3.036 -0.069 1.00 1.20 H new ATOM 0 HA ARG A 27 -8.173 -3.207 0.971 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -6.265 -2.476 2.769 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -7.400 -1.163 3.008 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -8.140 -4.109 3.167 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -7.733 -3.117 4.554 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -10.033 -2.587 2.631 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -10.189 -3.321 4.214 1.00 3.84 H new ATOM 0 HE ARG A 27 -8.852 -0.827 4.544 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -11.993 -2.130 3.594 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -12.882 -0.711 4.156 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -10.000 0.993 5.264 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -11.758 1.051 5.098 1.00 6.11 H new