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 39:sc= 0.571 USER MOD Single : A 19 ASN : amide:sc= 0.0189 K(o=0.019,f=-0.53) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.32 F(o=-3.2!,f=-0.32) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.15 K(o=-1.1,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 179 N PHE A 13 5.678 -1.153 2.724 1.00 2.48 N ATOM 180 CA PHE A 13 6.447 -2.281 2.212 1.00 2.60 C ATOM 181 C PHE A 13 5.722 -3.601 2.461 1.00 2.06 C ATOM 182 O PHE A 13 4.514 -3.619 2.701 1.00 2.38 O ATOM 183 CB PHE A 13 7.831 -2.316 2.865 1.00 3.45 C ATOM 184 CG PHE A 13 8.922 -1.757 1.998 1.00 4.04 C ATOM 185 CD1 PHE A 13 9.621 -2.578 1.128 1.00 4.44 C ATOM 186 CD2 PHE A 13 9.248 -0.410 2.052 1.00 4.66 C ATOM 187 CE1 PHE A 13 10.627 -2.067 0.330 1.00 5.33 C ATOM 188 CE2 PHE A 13 10.252 0.105 1.256 1.00 5.49 C ATOM 189 CZ PHE A 13 10.942 -0.724 0.393 1.00 5.79 C ATOM 0 HA PHE A 13 6.559 -2.151 1.136 1.00 2.60 H new ATOM 0 HB2 PHE A 13 7.797 -1.754 3.798 1.00 3.45 H new ATOM 0 HB3 PHE A 13 8.076 -3.347 3.122 1.00 3.45 H new ATOM 0 HD1 PHE A 13 9.377 -3.629 1.073 1.00 4.44 H new ATOM 0 HD2 PHE A 13 8.711 0.243 2.724 1.00 4.66 H new ATOM 0 HE1 PHE A 13 11.166 -2.718 -0.342 1.00 5.33 H new ATOM 0 HE2 PHE A 13 10.498 1.155 1.308 1.00 5.49 H new ATOM 0 HZ PHE A 13 11.726 -0.322 -0.231 1.00 5.79 H new ATOM 199 N GLU A 14 6.471 -4.700 2.396 1.00 2.04 N ATOM 200 CA GLU A 14 5.912 -6.028 2.613 1.00 2.10 C ATOM 201 C GLU A 14 4.826 -6.322 1.583 1.00 2.18 C ATOM 202 O GLU A 14 3.888 -7.075 1.846 1.00 2.76 O ATOM 203 CB GLU A 14 5.345 -6.131 4.029 1.00 2.40 C ATOM 204 CG GLU A 14 5.567 -7.487 4.685 1.00 3.05 C ATOM 205 CD GLU A 14 4.943 -8.629 3.911 1.00 3.61 C ATOM 206 OE1 GLU A 14 5.630 -9.197 3.035 1.00 3.89 O ATOM 207 OE2 GLU A 14 3.768 -8.956 4.179 1.00 4.14 O ATOM 0 H GLU A 14 7.471 -4.694 2.194 1.00 2.04 H new ATOM 0 HA GLU A 14 6.705 -6.767 2.497 1.00 2.10 H new ATOM 0 HB2 GLU A 14 5.801 -5.359 4.649 1.00 2.40 H new ATOM 0 HB3 GLU A 14 4.275 -5.924 3.997 1.00 2.40 H new ATOM 0 HG2 GLU A 14 6.638 -7.665 4.784 1.00 3.05 H new ATOM 0 HG3 GLU A 14 5.152 -7.469 5.693 1.00 3.05 H new ATOM 214 N SER A 15 4.966 -5.724 0.404 1.00 2.07 N ATOM 215 CA SER A 15 4.003 -5.919 -0.671 1.00 2.41 C ATOM 216 C SER A 15 4.272 -7.225 -1.412 1.00 1.74 C ATOM 217 O SER A 15 5.288 -7.366 -2.093 1.00 1.50 O ATOM 218 CB SER A 15 4.060 -4.743 -1.648 1.00 3.26 C ATOM 219 OG SER A 15 5.353 -4.611 -2.213 1.00 3.94 O ATOM 0 H SER A 15 5.738 -5.100 0.170 1.00 2.07 H new ATOM 0 HA SER A 15 3.007 -5.972 -0.231 1.00 2.41 H new ATOM 0 HB2 SER A 15 3.327 -4.889 -2.441 1.00 3.26 H new ATOM 0 HB3 SER A 15 3.790 -3.823 -1.130 1.00 3.26 H new ATOM 0 HG SER A 15 5.723 -5.500 -2.395 1.00 3.94 H new ATOM 225 N ILE A 16 3.355 -8.178 -1.270 1.00 1.74 N ATOM 226 CA ILE A 16 3.491 -9.473 -1.927 1.00 1.55 C ATOM 227 C ILE A 16 2.673 -9.518 -3.214 1.00 1.46 C ATOM 228 O ILE A 16 2.962 -10.305 -4.116 1.00 1.88 O ATOM 229 CB ILE A 16 3.038 -10.622 -1.005 1.00 1.91 C ATOM 230 CG1 ILE A 16 3.650 -10.458 0.388 1.00 2.50 C ATOM 231 CG2 ILE A 16 3.428 -11.966 -1.607 1.00 2.50 C ATOM 232 CD1 ILE A 16 3.093 -11.423 1.414 1.00 2.80 C ATOM 0 H ILE A 16 2.511 -8.077 -0.706 1.00 1.74 H new ATOM 0 HA ILE A 16 4.548 -9.602 -2.162 1.00 1.55 H new ATOM 0 HB ILE A 16 1.953 -10.588 -0.910 1.00 1.91 H new ATOM 0 HG12 ILE A 16 4.729 -10.596 0.320 1.00 2.50 H new ATOM 0 HG13 ILE A 16 3.481 -9.438 0.732 1.00 2.50 H new ATOM 0 HG21 ILE A 16 3.102 -12.769 -0.946 1.00 2.50 H new ATOM 0 HG22 ILE A 16 2.951 -12.081 -2.580 1.00 2.50 H new ATOM 0 HG23 ILE A 16 4.511 -12.011 -1.726 1.00 2.50 H new ATOM 0 HD11 ILE A 16 3.573 -11.248 2.377 1.00 2.80 H new ATOM 0 HD12 ILE A 16 2.018 -11.270 1.512 1.00 2.80 H new ATOM 0 HD13 ILE A 16 3.286 -12.447 1.093 1.00 2.80 H new ATOM 244 N ALA A 17 1.652 -8.663 -3.285 1.00 1.37 N ATOM 245 CA ALA A 17 0.779 -8.587 -4.456 1.00 1.86 C ATOM 246 C ALA A 17 -0.048 -9.858 -4.623 1.00 1.46 C ATOM 247 O ALA A 17 0.498 -10.953 -4.753 1.00 1.81 O ATOM 248 CB ALA A 17 1.592 -8.315 -5.714 1.00 2.89 C ATOM 0 H ALA A 17 1.409 -8.010 -2.540 1.00 1.37 H new ATOM 0 HA ALA A 17 0.089 -7.759 -4.297 1.00 1.86 H new ATOM 0 HB1 ALA A 17 0.925 -8.262 -6.574 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.122 -7.369 -5.607 1.00 2.89 H new ATOM 0 HB3 ALA A 17 2.312 -9.119 -5.863 1.00 2.89 H new ATOM 254 N ASP A 18 -1.372 -9.698 -4.612 1.00 1.71 N ATOM 255 CA ASP A 18 -2.296 -10.822 -4.765 1.00 1.87 C ATOM 256 C ASP A 18 -2.202 -11.776 -3.580 1.00 1.91 C ATOM 257 O ASP A 18 -2.735 -12.885 -3.617 1.00 2.38 O ATOM 258 CB ASP A 18 -2.020 -11.578 -6.069 1.00 2.38 C ATOM 259 CG ASP A 18 -2.186 -10.698 -7.294 1.00 3.21 C ATOM 260 OD1 ASP A 18 -1.192 -10.068 -7.711 1.00 3.80 O ATOM 261 OD2 ASP A 18 -3.311 -10.640 -7.835 1.00 3.72 O ATOM 0 H ASP A 18 -1.831 -8.794 -4.498 1.00 1.71 H new ATOM 0 HA ASP A 18 -3.307 -10.416 -4.801 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -1.006 -11.977 -6.047 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -2.696 -12.430 -6.142 1.00 2.38 H new ATOM 266 N ASN A 19 -1.524 -11.332 -2.527 1.00 1.61 N ATOM 267 CA ASN A 19 -1.360 -12.139 -1.325 1.00 1.80 C ATOM 268 C ASN A 19 -1.288 -11.253 -0.085 1.00 1.58 C ATOM 269 O ASN A 19 -1.362 -11.741 1.041 1.00 1.87 O ATOM 270 CB ASN A 19 -0.095 -12.995 -1.423 1.00 2.11 C ATOM 271 CG ASN A 19 -0.133 -13.956 -2.594 1.00 1.90 C ATOM 272 OD1 ASN A 19 -0.650 -15.068 -2.485 1.00 2.18 O ATOM 273 ND2 ASN A 19 0.423 -13.532 -3.723 1.00 2.02 N ATOM 0 H ASN A 19 -1.079 -10.415 -2.482 1.00 1.61 H new ATOM 0 HA ASN A 19 -2.227 -12.794 -1.238 1.00 1.80 H new ATOM 0 HB2 ASN A 19 0.774 -12.344 -1.520 1.00 2.11 H new ATOM 0 HB3 ASN A 19 0.031 -13.559 -0.499 1.00 2.11 H new ATOM 0 HD21 ASN A 19 0.433 -14.136 -4.545 1.00 2.02 H new ATOM 0 HD22 ASN A 19 0.840 -12.602 -3.768 1.00 2.02 H new ATOM 280 N ASN A 20 -1.143 -9.948 -0.303 1.00 1.29 N ATOM 281 CA ASN A 20 -1.057 -8.997 0.799 1.00 1.36 C ATOM 282 C ASN A 20 -1.295 -7.570 0.319 1.00 1.25 C ATOM 283 O ASN A 20 -2.125 -6.852 0.871 1.00 1.53 O ATOM 284 CB ASN A 20 0.317 -9.087 1.459 1.00 1.61 C ATOM 285 CG ASN A 20 0.599 -7.918 2.380 1.00 1.93 C ATOM 286 OD1 ASN A 20 0.973 -6.786 1.795 1.00 2.53 O flip ATOM 287 ND2 ASN A 20 0.466 -8.023 3.599 1.00 2.02 N flip ATOM 0 H ASN A 20 -1.083 -9.527 -1.230 1.00 1.29 H new ATOM 0 HA ASN A 20 -1.832 -9.252 1.522 1.00 1.36 H new ATOM 0 HB2 ASN A 20 0.383 -10.016 2.026 1.00 1.61 H new ATOM 0 HB3 ASN A 20 1.085 -9.130 0.687 1.00 1.61 H new ATOM 0 HD21 ASN A 20 0.177 -8.913 4.006 1.00 2.02 H new ATOM 0 HD22 ASN A 20 0.645 -7.221 4.203 1.00 2.02 H new ATOM 294 N ASP A 21 -0.546 -7.165 -0.705 1.00 1.13 N ATOM 295 CA ASP A 21 -0.656 -5.816 -1.256 1.00 1.25 C ATOM 296 C ASP A 21 -2.115 -5.419 -1.444 1.00 1.18 C ATOM 297 O ASP A 21 -2.541 -4.354 -1.001 1.00 1.35 O ATOM 298 CB ASP A 21 0.087 -5.719 -2.592 1.00 1.55 C ATOM 299 CG ASP A 21 0.278 -4.287 -3.049 1.00 2.32 C ATOM 300 OD1 ASP A 21 -0.727 -3.642 -3.413 1.00 2.98 O ATOM 301 OD2 ASP A 21 1.431 -3.807 -3.037 1.00 2.65 O ATOM 0 H ASP A 21 0.145 -7.753 -1.171 1.00 1.13 H new ATOM 0 HA ASP A 21 -0.199 -5.127 -0.545 1.00 1.25 H new ATOM 0 HB2 ASP A 21 1.061 -6.200 -2.498 1.00 1.55 H new ATOM 0 HB3 ASP A 21 -0.467 -6.269 -3.353 1.00 1.55 H new ATOM 306 N ASP A 22 -2.878 -6.281 -2.103 1.00 1.15 N ATOM 307 CA ASP A 22 -4.289 -6.023 -2.347 1.00 1.37 C ATOM 308 C ASP A 22 -5.132 -6.448 -1.148 1.00 1.28 C ATOM 309 O ASP A 22 -6.231 -6.981 -1.307 1.00 1.60 O ATOM 310 CB ASP A 22 -4.737 -6.777 -3.596 1.00 1.75 C ATOM 311 CG ASP A 22 -4.229 -6.137 -4.873 1.00 2.48 C ATOM 312 OD1 ASP A 22 -4.922 -5.245 -5.407 1.00 3.05 O ATOM 313 OD2 ASP A 22 -3.138 -6.527 -5.340 1.00 2.91 O ATOM 0 H ASP A 22 -2.541 -7.167 -2.479 1.00 1.15 H new ATOM 0 HA ASP A 22 -4.429 -4.953 -2.499 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -4.381 -7.806 -3.543 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -5.826 -6.817 -3.622 1.00 1.75 H new ATOM 318 N SER A 23 -4.616 -6.199 0.054 1.00 1.06 N ATOM 319 CA SER A 23 -5.323 -6.566 1.276 1.00 1.28 C ATOM 320 C SER A 23 -5.008 -5.597 2.413 1.00 1.19 C ATOM 321 O SER A 23 -5.899 -4.924 2.936 1.00 1.48 O ATOM 322 CB SER A 23 -4.936 -7.985 1.693 1.00 1.69 C ATOM 323 OG SER A 23 -5.969 -8.594 2.450 1.00 1.83 O ATOM 0 H SER A 23 -3.715 -5.746 0.206 1.00 1.06 H new ATOM 0 HA SER A 23 -6.393 -6.519 1.072 1.00 1.28 H new ATOM 0 HB2 SER A 23 -4.729 -8.584 0.806 1.00 1.69 H new ATOM 0 HB3 SER A 23 -4.018 -7.957 2.280 1.00 1.69 H new ATOM 0 HG SER A 23 -5.698 -9.501 2.703 1.00 1.83 H new ATOM 329 N TYR A 24 -3.735 -5.533 2.788 1.00 1.12 N ATOM 330 CA TYR A 24 -3.289 -4.663 3.875 1.00 1.37 C ATOM 331 C TYR A 24 -2.660 -3.385 3.332 1.00 1.32 C ATOM 332 O TYR A 24 -2.823 -2.306 3.903 1.00 1.59 O ATOM 333 CB TYR A 24 -2.285 -5.424 4.749 1.00 1.87 C ATOM 334 CG TYR A 24 -0.998 -4.681 5.026 1.00 1.89 C ATOM 335 CD1 TYR A 24 -0.915 -3.806 6.097 1.00 2.07 C ATOM 336 CD2 TYR A 24 0.122 -4.845 4.220 1.00 2.33 C ATOM 337 CE1 TYR A 24 0.246 -3.113 6.365 1.00 2.53 C ATOM 338 CE2 TYR A 24 1.292 -4.157 4.481 1.00 2.56 C ATOM 339 CZ TYR A 24 1.384 -3.338 5.511 1.00 2.61 C ATOM 340 OH TYR A 24 2.509 -2.605 5.818 1.00 3.15 O ATOM 0 H TYR A 24 -2.989 -6.076 2.354 1.00 1.12 H new ATOM 0 HA TYR A 24 -4.153 -4.376 4.475 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -2.761 -5.665 5.699 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -2.045 -6.370 4.263 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -1.776 -3.664 6.734 1.00 2.07 H new ATOM 0 HD2 TYR A 24 0.078 -5.520 3.378 1.00 2.33 H new ATOM 0 HE1 TYR A 24 0.301 -2.421 7.192 1.00 2.53 H new ATOM 0 HE2 TYR A 24 2.144 -4.292 3.831 1.00 2.56 H new ATOM 0 HH TYR A 24 3.226 -2.826 5.187 1.00 3.15 H new ATOM 350 N PHE A 25 -1.945 -3.519 2.226 1.00 1.15 N ATOM 351 CA PHE A 25 -1.274 -2.392 1.601 1.00 1.31 C ATOM 352 C PHE A 25 -2.284 -1.464 0.950 1.00 1.30 C ATOM 353 O PHE A 25 -2.146 -0.243 0.996 1.00 1.54 O ATOM 354 CB PHE A 25 -0.296 -2.905 0.554 1.00 1.50 C ATOM 355 CG PHE A 25 0.627 -1.862 0.018 1.00 2.50 C ATOM 356 CD1 PHE A 25 1.530 -1.234 0.852 1.00 3.40 C ATOM 357 CD2 PHE A 25 0.586 -1.506 -1.316 1.00 3.02 C ATOM 358 CE1 PHE A 25 2.380 -0.263 0.372 1.00 4.43 C ATOM 359 CE2 PHE A 25 1.436 -0.534 -1.810 1.00 4.06 C ATOM 360 CZ PHE A 25 2.348 0.062 -0.995 1.00 4.66 C ATOM 0 H PHE A 25 -1.814 -4.406 1.740 1.00 1.15 H new ATOM 0 HA PHE A 25 -0.734 -1.833 2.366 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.296 -3.710 0.989 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -0.860 -3.336 -0.274 1.00 1.50 H new ATOM 0 HD1 PHE A 25 1.570 -1.508 1.896 1.00 3.40 H new ATOM 0 HD2 PHE A 25 -0.116 -1.991 -1.978 1.00 3.02 H new ATOM 0 HE1 PHE A 25 3.063 0.243 1.038 1.00 4.43 H new ATOM 0 HE2 PHE A 25 1.376 -0.246 -2.849 1.00 4.06 H new ATOM 0 HZ PHE A 25 3.045 0.782 -1.397 1.00 4.66 H new ATOM 370 N GLN A 26 -3.300 -2.062 0.342 1.00 1.20 N ATOM 371 CA GLN A 26 -4.341 -1.303 -0.325 1.00 1.44 C ATOM 372 C GLN A 26 -5.511 -1.041 0.622 1.00 1.38 C ATOM 373 O GLN A 26 -6.292 -0.111 0.419 1.00 1.69 O ATOM 374 CB GLN A 26 -4.829 -2.054 -1.566 1.00 1.78 C ATOM 375 CG GLN A 26 -3.795 -2.146 -2.679 1.00 2.32 C ATOM 376 CD GLN A 26 -3.531 -0.813 -3.356 1.00 2.63 C ATOM 377 OE1 GLN A 26 -3.633 0.247 -2.737 1.00 2.84 O ATOM 378 NE2 GLN A 26 -3.186 -0.861 -4.638 1.00 3.30 N ATOM 0 H GLN A 26 -3.422 -3.074 0.299 1.00 1.20 H new ATOM 0 HA GLN A 26 -3.923 -0.344 -0.631 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -5.126 -3.062 -1.275 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -5.720 -1.558 -1.951 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -2.861 -2.530 -2.269 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -4.135 -2.865 -3.425 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -3.113 -1.761 -5.113 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -2.994 0.002 -5.147 1.00 3.30 H new ATOM 387 N ARG A 27 -5.619 -1.874 1.655 1.00 1.20 N ATOM 388 CA ARG A 27 -6.683 -1.751 2.650 1.00 1.45 C ATOM 389 C ARG A 27 -8.066 -1.862 2.014 1.00 1.35 C ATOM 390 O ARG A 27 -8.619 -0.875 1.526 1.00 1.64 O ATOM 391 CB ARG A 27 -6.564 -0.429 3.407 1.00 2.15 C ATOM 392 CG ARG A 27 -5.313 -0.327 4.264 1.00 3.08 C ATOM 393 CD ARG A 27 -5.220 1.026 4.949 1.00 3.84 C ATOM 394 NE ARG A 27 -6.386 1.297 5.786 1.00 4.47 N ATOM 395 CZ ARG A 27 -6.499 2.366 6.564 1.00 5.31 C ATOM 396 NH1 ARG A 27 -5.519 3.258 6.618 1.00 5.62 N ATOM 397 NH2 ARG A 27 -7.592 2.546 7.293 1.00 6.11 N ATOM 0 H ARG A 27 -4.977 -2.648 1.826 1.00 1.20 H new ATOM 0 HA ARG A 27 -6.566 -2.577 3.352 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -6.571 0.392 2.690 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -7.441 -0.304 4.043 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -5.319 -1.117 5.015 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -4.431 -0.484 3.643 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -4.319 1.061 5.561 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -5.125 1.808 4.196 1.00 3.84 H new ATOM 0 HE ARG A 27 -7.156 0.628 5.772 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -4.676 3.123 6.061 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -5.609 4.079 7.217 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -8.348 1.862 7.256 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -7.677 3.368 7.890 1.00 6.11 H new