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 180:sc= 0.496 USER MOD Single : A 19 ASN : amide:sc= -0.801 X(o=-0.8,f=-0.33) USER MOD Single : A 20 ASN :FLIP amide:sc= -1.5 F(o=-4.1!,f=-1.5) 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= 0 K(o=0,f=-0.51) USER MOD ----------------------------------------------------------------- ATOM 179 N PHE A 13 5.403 0.228 1.589 1.00 2.48 N ATOM 180 CA PHE A 13 6.198 -0.994 1.622 1.00 2.60 C ATOM 181 C PHE A 13 5.600 -2.053 0.703 1.00 2.06 C ATOM 182 O PHE A 13 4.543 -2.615 0.995 1.00 2.38 O ATOM 183 CB PHE A 13 6.282 -1.544 3.047 1.00 3.45 C ATOM 184 CG PHE A 13 7.249 -2.684 3.197 1.00 4.04 C ATOM 185 CD1 PHE A 13 8.597 -2.444 3.403 1.00 4.66 C ATOM 186 CD2 PHE A 13 6.808 -3.997 3.132 1.00 4.44 C ATOM 187 CE1 PHE A 13 9.489 -3.490 3.542 1.00 5.49 C ATOM 188 CE2 PHE A 13 7.695 -5.047 3.270 1.00 5.33 C ATOM 189 CZ PHE A 13 9.037 -4.794 3.476 1.00 5.79 C ATOM 0 HA PHE A 13 7.201 -0.748 1.274 1.00 2.60 H new ATOM 0 HB2 PHE A 13 6.575 -0.739 3.721 1.00 3.45 H new ATOM 0 HB3 PHE A 13 5.291 -1.876 3.358 1.00 3.45 H new ATOM 0 HD1 PHE A 13 8.956 -1.427 3.456 1.00 4.66 H new ATOM 0 HD2 PHE A 13 5.760 -4.201 2.972 1.00 4.44 H new ATOM 0 HE1 PHE A 13 10.538 -3.289 3.702 1.00 5.49 H new ATOM 0 HE2 PHE A 13 7.339 -6.065 3.217 1.00 5.33 H new ATOM 0 HZ PHE A 13 9.732 -5.614 3.585 1.00 5.79 H new ATOM 199 N GLU A 14 6.277 -2.319 -0.407 1.00 2.04 N ATOM 200 CA GLU A 14 5.810 -3.311 -1.360 1.00 2.10 C ATOM 201 C GLU A 14 6.198 -4.717 -0.912 1.00 2.18 C ATOM 202 O GLU A 14 7.173 -5.290 -1.399 1.00 2.76 O ATOM 203 CB GLU A 14 6.375 -3.020 -2.751 1.00 2.40 C ATOM 204 CG GLU A 14 5.855 -3.958 -3.830 1.00 3.05 C ATOM 205 CD GLU A 14 6.414 -3.638 -5.202 1.00 3.61 C ATOM 206 OE1 GLU A 14 5.802 -2.814 -5.915 1.00 4.14 O ATOM 207 OE2 GLU A 14 7.461 -4.211 -5.565 1.00 3.89 O ATOM 0 H GLU A 14 7.150 -1.861 -0.667 1.00 2.04 H new ATOM 0 HA GLU A 14 4.722 -3.255 -1.406 1.00 2.10 H new ATOM 0 HB2 GLU A 14 6.131 -1.994 -3.025 1.00 2.40 H new ATOM 0 HB3 GLU A 14 7.462 -3.090 -2.714 1.00 2.40 H new ATOM 0 HG2 GLU A 14 6.112 -4.984 -3.568 1.00 3.05 H new ATOM 0 HG3 GLU A 14 4.767 -3.900 -3.863 1.00 3.05 H new ATOM 214 N SER A 15 5.435 -5.258 0.034 1.00 2.07 N ATOM 215 CA SER A 15 5.687 -6.599 0.554 1.00 2.41 C ATOM 216 C SER A 15 5.399 -7.655 -0.516 1.00 1.74 C ATOM 217 O SER A 15 5.506 -7.380 -1.712 1.00 1.50 O ATOM 218 CB SER A 15 4.823 -6.850 1.794 1.00 3.26 C ATOM 219 OG SER A 15 5.243 -8.015 2.485 1.00 3.94 O ATOM 0 H SER A 15 4.635 -4.787 0.457 1.00 2.07 H new ATOM 0 HA SER A 15 6.738 -6.672 0.833 1.00 2.41 H new ATOM 0 HB2 SER A 15 4.879 -5.989 2.460 1.00 3.26 H new ATOM 0 HB3 SER A 15 3.779 -6.956 1.498 1.00 3.26 H new ATOM 0 HG SER A 15 4.676 -8.150 3.273 1.00 3.94 H new ATOM 225 N ILE A 16 5.038 -8.862 -0.081 1.00 1.74 N ATOM 226 CA ILE A 16 4.734 -9.953 -1.002 1.00 1.55 C ATOM 227 C ILE A 16 3.734 -9.504 -2.063 1.00 1.46 C ATOM 228 O ILE A 16 3.984 -9.637 -3.261 1.00 1.88 O ATOM 229 CB ILE A 16 4.160 -11.176 -0.255 1.00 1.91 C ATOM 230 CG1 ILE A 16 5.157 -11.684 0.789 1.00 2.50 C ATOM 231 CG2 ILE A 16 3.810 -12.285 -1.240 1.00 2.50 C ATOM 232 CD1 ILE A 16 4.578 -12.729 1.719 1.00 2.80 C ATOM 0 H ILE A 16 4.949 -9.108 0.905 1.00 1.74 H new ATOM 0 HA ILE A 16 5.670 -10.238 -1.481 1.00 1.55 H new ATOM 0 HB ILE A 16 3.249 -10.869 0.259 1.00 1.91 H new ATOM 0 HG12 ILE A 16 6.024 -12.104 0.278 1.00 2.50 H new ATOM 0 HG13 ILE A 16 5.513 -10.840 1.380 1.00 2.50 H new ATOM 0 HG21 ILE A 16 3.407 -13.140 -0.697 1.00 2.50 H new ATOM 0 HG22 ILE A 16 3.066 -11.921 -1.948 1.00 2.50 H new ATOM 0 HG23 ILE A 16 4.707 -12.588 -1.780 1.00 2.50 H new ATOM 0 HD11 ILE A 16 5.340 -13.044 2.432 1.00 2.80 H new ATOM 0 HD12 ILE A 16 3.729 -12.307 2.257 1.00 2.80 H new ATOM 0 HD13 ILE A 16 4.247 -13.590 1.138 1.00 2.80 H new ATOM 244 N ALA A 17 2.602 -8.974 -1.608 1.00 1.37 N ATOM 245 CA ALA A 17 1.559 -8.496 -2.507 1.00 1.86 C ATOM 246 C ALA A 17 1.083 -9.600 -3.448 1.00 1.46 C ATOM 247 O ALA A 17 1.341 -10.779 -3.211 1.00 1.81 O ATOM 248 CB ALA A 17 2.051 -7.293 -3.292 1.00 2.89 C ATOM 0 H ALA A 17 2.384 -8.865 -0.617 1.00 1.37 H new ATOM 0 HA ALA A 17 0.705 -8.192 -1.901 1.00 1.86 H new ATOM 0 HB1 ALA A 17 1.262 -6.947 -3.959 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.320 -6.493 -2.602 1.00 2.89 H new ATOM 0 HB3 ALA A 17 2.925 -7.574 -3.879 1.00 2.89 H new ATOM 254 N ASP A 18 0.382 -9.206 -4.512 1.00 1.71 N ATOM 255 CA ASP A 18 -0.155 -10.158 -5.485 1.00 1.87 C ATOM 256 C ASP A 18 -1.173 -11.077 -4.819 1.00 1.91 C ATOM 257 O ASP A 18 -1.697 -12.005 -5.435 1.00 2.38 O ATOM 258 CB ASP A 18 0.967 -10.984 -6.119 1.00 2.38 C ATOM 259 CG ASP A 18 2.006 -10.118 -6.802 1.00 3.21 C ATOM 260 OD1 ASP A 18 1.778 -9.722 -7.965 1.00 3.72 O ATOM 261 OD2 ASP A 18 3.049 -9.835 -6.175 1.00 3.80 O ATOM 0 H ASP A 18 0.172 -8.230 -4.722 1.00 1.71 H new ATOM 0 HA ASP A 18 -0.651 -9.593 -6.274 1.00 1.87 H new ATOM 0 HB2 ASP A 18 1.449 -11.587 -5.350 1.00 2.38 H new ATOM 0 HB3 ASP A 18 0.540 -11.675 -6.845 1.00 2.38 H new ATOM 266 N ASN A 19 -1.440 -10.790 -3.552 1.00 1.61 N ATOM 267 CA ASN A 19 -2.375 -11.547 -2.743 1.00 1.80 C ATOM 268 C ASN A 19 -2.412 -10.962 -1.336 1.00 1.58 C ATOM 269 O ASN A 19 -3.184 -11.401 -0.483 1.00 1.87 O ATOM 270 CB ASN A 19 -1.957 -13.011 -2.684 1.00 2.11 C ATOM 271 CG ASN A 19 -0.685 -13.222 -1.884 1.00 1.90 C ATOM 272 OD1 ASN A 19 -0.726 -13.392 -0.666 1.00 2.18 O ATOM 273 ND2 ASN A 19 0.452 -13.218 -2.569 1.00 2.02 N ATOM 0 H ASN A 19 -1.005 -10.013 -3.054 1.00 1.61 H new ATOM 0 HA ASN A 19 -3.367 -11.486 -3.191 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -2.762 -13.597 -2.241 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -1.811 -13.385 -3.697 1.00 2.11 H new ATOM 0 HD21 ASN A 19 1.339 -13.360 -2.086 1.00 2.02 H new ATOM 0 HD22 ASN A 19 0.439 -13.073 -3.579 1.00 2.02 H new ATOM 280 N ASN A 20 -1.561 -9.963 -1.110 1.00 1.29 N ATOM 281 CA ASN A 20 -1.465 -9.303 0.185 1.00 1.36 C ATOM 282 C ASN A 20 -1.878 -7.836 0.087 1.00 1.25 C ATOM 283 O ASN A 20 -2.664 -7.348 0.899 1.00 1.53 O ATOM 284 CB ASN A 20 -0.031 -9.406 0.717 1.00 1.61 C ATOM 285 CG ASN A 20 0.163 -8.683 2.035 1.00 1.93 C ATOM 286 OD1 ASN A 20 -0.918 -8.519 2.782 1.00 2.53 O flip ATOM 287 ND2 ASN A 20 1.273 -8.274 2.373 1.00 2.02 N flip ATOM 0 H ASN A 20 -0.924 -9.592 -1.815 1.00 1.29 H new ATOM 0 HA ASN A 20 -2.146 -9.803 0.874 1.00 1.36 H new ATOM 0 HB2 ASN A 20 0.230 -10.457 0.843 1.00 1.61 H new ATOM 0 HB3 ASN A 20 0.656 -8.994 -0.022 1.00 1.61 H new ATOM 0 HD21 ASN A 20 2.078 -8.423 1.765 1.00 2.02 H new ATOM 0 HD22 ASN A 20 1.388 -7.786 3.261 1.00 2.02 H new ATOM 294 N ASP A 21 -1.343 -7.142 -0.912 1.00 1.13 N ATOM 295 CA ASP A 21 -1.643 -5.728 -1.119 1.00 1.25 C ATOM 296 C ASP A 21 -3.129 -5.511 -1.397 1.00 1.18 C ATOM 297 O ASP A 21 -3.618 -4.383 -1.350 1.00 1.35 O ATOM 298 CB ASP A 21 -0.818 -5.178 -2.284 1.00 1.55 C ATOM 299 CG ASP A 21 -1.260 -5.740 -3.620 1.00 2.32 C ATOM 300 OD1 ASP A 21 -1.047 -6.945 -3.857 1.00 2.65 O ATOM 301 OD2 ASP A 21 -1.821 -4.973 -4.429 1.00 2.98 O ATOM 0 H ASP A 21 -0.696 -7.537 -1.595 1.00 1.13 H new ATOM 0 HA ASP A 21 -1.383 -5.196 -0.204 1.00 1.25 H new ATOM 0 HB2 ASP A 21 -0.902 -4.091 -2.304 1.00 1.55 H new ATOM 0 HB3 ASP A 21 0.234 -5.414 -2.124 1.00 1.55 H new ATOM 306 N ASP A 22 -3.840 -6.597 -1.684 1.00 1.15 N ATOM 307 CA ASP A 22 -5.266 -6.532 -1.980 1.00 1.37 C ATOM 308 C ASP A 22 -6.091 -6.143 -0.752 1.00 1.28 C ATOM 309 O ASP A 22 -7.320 -6.174 -0.795 1.00 1.60 O ATOM 310 CB ASP A 22 -5.735 -7.886 -2.508 1.00 1.75 C ATOM 311 CG ASP A 22 -6.019 -8.874 -1.393 1.00 2.48 C ATOM 312 OD1 ASP A 22 -5.059 -9.497 -0.896 1.00 2.91 O ATOM 313 OD2 ASP A 22 -7.200 -9.022 -1.018 1.00 3.05 O ATOM 0 H ASP A 22 -3.448 -7.538 -1.718 1.00 1.15 H new ATOM 0 HA ASP A 22 -5.416 -5.759 -2.734 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -6.636 -7.748 -3.106 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -4.974 -8.298 -3.170 1.00 1.75 H new ATOM 318 N SER A 23 -5.419 -5.775 0.338 1.00 1.06 N ATOM 319 CA SER A 23 -6.115 -5.393 1.564 1.00 1.28 C ATOM 320 C SER A 23 -5.160 -4.772 2.579 1.00 1.19 C ATOM 321 O SER A 23 -5.548 -3.901 3.358 1.00 1.48 O ATOM 322 CB SER A 23 -6.799 -6.616 2.180 1.00 1.69 C ATOM 323 OG SER A 23 -7.599 -6.249 3.291 1.00 1.83 O ATOM 0 H SER A 23 -4.402 -5.734 0.397 1.00 1.06 H new ATOM 0 HA SER A 23 -6.865 -4.646 1.303 1.00 1.28 H new ATOM 0 HB2 SER A 23 -7.418 -7.107 1.429 1.00 1.69 H new ATOM 0 HB3 SER A 23 -6.045 -7.338 2.494 1.00 1.69 H new ATOM 0 HG SER A 23 -8.026 -7.048 3.665 1.00 1.83 H new ATOM 329 N TYR A 24 -3.914 -5.228 2.566 1.00 1.12 N ATOM 330 CA TYR A 24 -2.902 -4.727 3.491 1.00 1.37 C ATOM 331 C TYR A 24 -2.274 -3.429 2.984 1.00 1.32 C ATOM 332 O TYR A 24 -1.988 -2.525 3.770 1.00 1.59 O ATOM 333 CB TYR A 24 -1.834 -5.803 3.712 1.00 1.87 C ATOM 334 CG TYR A 24 -0.451 -5.272 4.017 1.00 1.89 C ATOM 335 CD1 TYR A 24 -0.169 -4.647 5.225 1.00 2.07 C ATOM 336 CD2 TYR A 24 0.576 -5.406 3.092 1.00 2.33 C ATOM 337 CE1 TYR A 24 1.098 -4.170 5.501 1.00 2.53 C ATOM 338 CE2 TYR A 24 1.845 -4.933 3.359 1.00 2.56 C ATOM 339 CZ TYR A 24 2.102 -4.315 4.566 1.00 2.61 C ATOM 340 OH TYR A 24 3.365 -3.842 4.837 1.00 3.15 O ATOM 0 H TYR A 24 -3.578 -5.946 1.924 1.00 1.12 H new ATOM 0 HA TYR A 24 -3.383 -4.499 4.443 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -2.150 -6.445 4.534 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -1.779 -6.429 2.821 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -0.952 -4.532 5.960 1.00 2.07 H new ATOM 0 HD2 TYR A 24 0.378 -5.889 2.147 1.00 2.33 H new ATOM 0 HE1 TYR A 24 1.302 -3.686 6.445 1.00 2.53 H new ATOM 0 HE2 TYR A 24 2.632 -5.046 2.628 1.00 2.56 H new ATOM 0 HH TYR A 24 3.953 -4.025 4.075 1.00 3.15 H new ATOM 350 N PHE A 25 -2.059 -3.340 1.675 1.00 1.15 N ATOM 351 CA PHE A 25 -1.465 -2.144 1.083 1.00 1.31 C ATOM 352 C PHE A 25 -2.542 -1.143 0.687 1.00 1.30 C ATOM 353 O PHE A 25 -2.439 0.047 0.983 1.00 1.54 O ATOM 354 CB PHE A 25 -0.630 -2.512 -0.143 1.00 1.50 C ATOM 355 CG PHE A 25 0.180 -1.370 -0.687 1.00 2.50 C ATOM 356 CD1 PHE A 25 1.424 -1.072 -0.154 1.00 3.40 C ATOM 357 CD2 PHE A 25 -0.301 -0.595 -1.730 1.00 3.02 C ATOM 358 CE1 PHE A 25 2.174 -0.024 -0.652 1.00 4.43 C ATOM 359 CE2 PHE A 25 0.445 0.455 -2.233 1.00 4.06 C ATOM 360 CZ PHE A 25 1.683 0.742 -1.692 1.00 4.66 C ATOM 0 H PHE A 25 -2.285 -4.076 1.007 1.00 1.15 H new ATOM 0 HA PHE A 25 -0.818 -1.686 1.831 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.041 -3.330 0.118 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -1.293 -2.881 -0.926 1.00 1.50 H new ATOM 0 HD1 PHE A 25 1.812 -1.666 0.660 1.00 3.40 H new ATOM 0 HD2 PHE A 25 -1.270 -0.813 -2.155 1.00 3.02 H new ATOM 0 HE1 PHE A 25 3.143 0.196 -0.229 1.00 4.43 H new ATOM 0 HE2 PHE A 25 0.060 1.050 -3.048 1.00 4.06 H new ATOM 0 HZ PHE A 25 2.266 1.564 -2.081 1.00 4.66 H new ATOM 370 N GLN A 26 -3.575 -1.637 0.015 1.00 1.20 N ATOM 371 CA GLN A 26 -4.672 -0.791 -0.427 1.00 1.44 C ATOM 372 C GLN A 26 -5.555 -0.384 0.749 1.00 1.38 C ATOM 373 O GLN A 26 -5.887 0.791 0.910 1.00 1.69 O ATOM 374 CB GLN A 26 -5.507 -1.517 -1.482 1.00 1.78 C ATOM 375 CG GLN A 26 -4.743 -1.825 -2.759 1.00 2.32 C ATOM 376 CD GLN A 26 -5.576 -2.594 -3.767 1.00 2.63 C ATOM 377 OE1 GLN A 26 -6.797 -2.447 -3.823 1.00 2.84 O ATOM 378 NE2 GLN A 26 -4.917 -3.421 -4.570 1.00 3.30 N ATOM 0 H GLN A 26 -3.674 -2.621 -0.235 1.00 1.20 H new ATOM 0 HA GLN A 26 -4.249 0.112 -0.867 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -5.881 -2.449 -1.059 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -6.377 -0.907 -1.727 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -4.405 -0.892 -3.209 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -3.851 -2.402 -2.514 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -3.904 -3.512 -4.489 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -5.423 -3.966 -5.268 1.00 3.30 H new ATOM 387 N ARG A 27 -5.931 -1.367 1.565 1.00 1.20 N ATOM 388 CA ARG A 27 -6.777 -1.125 2.733 1.00 1.45 C ATOM 389 C ARG A 27 -8.124 -0.532 2.330 1.00 1.35 C ATOM 390 O ARG A 27 -8.248 0.677 2.134 1.00 1.64 O ATOM 391 CB ARG A 27 -6.076 -0.192 3.724 1.00 2.15 C ATOM 392 CG ARG A 27 -4.782 -0.756 4.289 1.00 3.08 C ATOM 393 CD ARG A 27 -4.154 0.199 5.294 1.00 3.84 C ATOM 394 NE ARG A 27 -2.934 -0.343 5.884 1.00 4.47 N ATOM 395 CZ ARG A 27 -2.154 0.341 6.717 1.00 5.31 C ATOM 396 NH1 ARG A 27 -2.465 1.588 7.048 1.00 5.62 N ATOM 397 NH2 ARG A 27 -1.062 -0.220 7.218 1.00 6.11 N ATOM 0 H ARG A 27 -5.662 -2.343 1.438 1.00 1.20 H new ATOM 0 HA ARG A 27 -6.955 -2.087 3.213 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -5.863 0.755 3.228 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -6.756 0.026 4.547 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -4.980 -1.714 4.769 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -4.080 -0.945 3.477 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -3.928 1.145 4.801 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -4.873 0.415 6.085 1.00 3.84 H new ATOM 0 HE ARG A 27 -2.665 -1.297 5.645 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -3.303 2.024 6.664 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -1.866 2.111 7.687 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -0.819 -1.178 6.965 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -0.465 0.306 7.856 1.00 6.11 H new