USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 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 USER MOD Single : A 19 ASN : amide:sc= -5.31! K(o=-5.3!,f=-0.53) USER MOD Single : A 20 ASN : amide:sc= -2.65! C(o=-2.6!,f=-2.7!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot -15:sc= -0.391 USER MOD Single : A 26 GLN : amide:sc= -0.12 X(o=-0.12,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 179 N PHE A 13 3.670 1.214 2.332 1.00 2.48 N ATOM 180 CA PHE A 13 3.633 0.431 1.102 1.00 2.60 C ATOM 181 C PHE A 13 4.838 -0.497 1.004 1.00 2.06 C ATOM 182 O PHE A 13 5.967 -0.103 1.299 1.00 2.38 O ATOM 183 CB PHE A 13 3.587 1.348 -0.125 1.00 3.45 C ATOM 184 CG PHE A 13 4.719 2.336 -0.186 1.00 4.04 C ATOM 185 CD1 PHE A 13 4.661 3.522 0.530 1.00 4.66 C ATOM 186 CD2 PHE A 13 5.842 2.075 -0.955 1.00 4.44 C ATOM 187 CE1 PHE A 13 5.701 4.429 0.476 1.00 5.49 C ATOM 188 CE2 PHE A 13 6.885 2.981 -1.011 1.00 5.33 C ATOM 189 CZ PHE A 13 6.812 4.161 -0.302 1.00 5.79 C ATOM 0 HA PHE A 13 2.728 -0.175 1.127 1.00 2.60 H new ATOM 0 HB2 PHE A 13 3.603 0.735 -1.026 1.00 3.45 H new ATOM 0 HB3 PHE A 13 2.642 1.891 -0.126 1.00 3.45 H new ATOM 0 HD1 PHE A 13 3.794 3.739 1.136 1.00 4.66 H new ATOM 0 HD2 PHE A 13 5.903 1.154 -1.516 1.00 4.44 H new ATOM 0 HE1 PHE A 13 5.646 5.348 1.041 1.00 5.49 H new ATOM 0 HE2 PHE A 13 7.757 2.764 -1.610 1.00 5.33 H new ATOM 0 HZ PHE A 13 7.621 4.875 -0.354 1.00 5.79 H new ATOM 199 N GLU A 14 4.581 -1.730 0.588 1.00 2.04 N ATOM 200 CA GLU A 14 5.626 -2.730 0.438 1.00 2.10 C ATOM 201 C GLU A 14 5.051 -3.990 -0.200 1.00 2.18 C ATOM 202 O GLU A 14 4.850 -5.000 0.472 1.00 2.76 O ATOM 203 CB GLU A 14 6.253 -3.055 1.793 1.00 2.40 C ATOM 204 CG GLU A 14 7.398 -4.046 1.708 1.00 3.05 C ATOM 205 CD GLU A 14 8.050 -4.302 3.054 1.00 3.61 C ATOM 206 OE1 GLU A 14 7.542 -5.159 3.805 1.00 3.89 O ATOM 207 OE2 GLU A 14 9.067 -3.641 3.356 1.00 4.14 O ATOM 0 H GLU A 14 3.647 -2.062 0.347 1.00 2.04 H new ATOM 0 HA GLU A 14 6.405 -2.331 -0.212 1.00 2.10 H new ATOM 0 HB2 GLU A 14 6.614 -2.133 2.248 1.00 2.40 H new ATOM 0 HB3 GLU A 14 5.484 -3.456 2.453 1.00 2.40 H new ATOM 0 HG2 GLU A 14 7.029 -4.988 1.302 1.00 3.05 H new ATOM 0 HG3 GLU A 14 8.147 -3.671 1.011 1.00 3.05 H new ATOM 214 N SER A 15 4.768 -3.910 -1.498 1.00 2.07 N ATOM 215 CA SER A 15 4.207 -5.039 -2.236 1.00 2.41 C ATOM 216 C SER A 15 4.958 -6.331 -1.937 1.00 1.74 C ATOM 217 O SER A 15 6.140 -6.467 -2.258 1.00 1.50 O ATOM 218 CB SER A 15 4.242 -4.761 -3.741 1.00 3.26 C ATOM 219 OG SER A 15 3.500 -3.598 -4.063 1.00 3.94 O ATOM 0 H SER A 15 4.918 -3.073 -2.062 1.00 2.07 H new ATOM 0 HA SER A 15 3.173 -5.162 -1.912 1.00 2.41 H new ATOM 0 HB2 SER A 15 5.275 -4.639 -4.067 1.00 3.26 H new ATOM 0 HB3 SER A 15 3.836 -5.616 -4.281 1.00 3.26 H new ATOM 0 HG SER A 15 3.540 -3.442 -5.030 1.00 3.94 H new ATOM 225 N ILE A 16 4.262 -7.279 -1.315 1.00 1.74 N ATOM 226 CA ILE A 16 4.850 -8.567 -0.972 1.00 1.55 C ATOM 227 C ILE A 16 4.342 -9.653 -1.909 1.00 1.46 C ATOM 228 O ILE A 16 5.042 -10.624 -2.197 1.00 1.88 O ATOM 229 CB ILE A 16 4.512 -8.989 0.472 1.00 1.91 C ATOM 230 CG1 ILE A 16 4.455 -7.774 1.399 1.00 2.50 C ATOM 231 CG2 ILE A 16 5.537 -9.995 0.977 1.00 2.50 C ATOM 232 CD1 ILE A 16 3.830 -8.076 2.742 1.00 2.80 C ATOM 0 H ILE A 16 3.286 -7.177 -1.038 1.00 1.74 H new ATOM 0 HA ILE A 16 5.929 -8.450 -1.068 1.00 1.55 H new ATOM 0 HB ILE A 16 3.528 -9.458 0.470 1.00 1.91 H new ATOM 0 HG12 ILE A 16 5.465 -7.395 1.553 1.00 2.50 H new ATOM 0 HG13 ILE A 16 3.888 -6.980 0.912 1.00 2.50 H new ATOM 0 HG21 ILE A 16 5.289 -10.286 1.998 1.00 2.50 H new ATOM 0 HG22 ILE A 16 5.528 -10.876 0.336 1.00 2.50 H new ATOM 0 HG23 ILE A 16 6.529 -9.544 0.960 1.00 2.50 H new ATOM 0 HD11 ILE A 16 3.821 -7.172 3.351 1.00 2.80 H new ATOM 0 HD12 ILE A 16 2.808 -8.427 2.597 1.00 2.80 H new ATOM 0 HD13 ILE A 16 4.410 -8.848 3.248 1.00 2.80 H new ATOM 244 N ALA A 17 3.114 -9.474 -2.382 1.00 1.37 N ATOM 245 CA ALA A 17 2.490 -10.440 -3.273 1.00 1.86 C ATOM 246 C ALA A 17 1.420 -9.774 -4.138 1.00 1.46 C ATOM 247 O ALA A 17 1.507 -8.585 -4.443 1.00 1.81 O ATOM 248 CB ALA A 17 1.890 -11.572 -2.450 1.00 2.89 C ATOM 0 H ALA A 17 2.531 -8.666 -2.162 1.00 1.37 H new ATOM 0 HA ALA A 17 3.248 -10.846 -3.942 1.00 1.86 H new ATOM 0 HB1 ALA A 17 1.422 -12.297 -3.116 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.677 -12.061 -1.876 1.00 2.89 H new ATOM 0 HB3 ALA A 17 1.141 -11.169 -1.768 1.00 2.89 H new ATOM 254 N ASP A 18 0.418 -10.553 -4.535 1.00 1.71 N ATOM 255 CA ASP A 18 -0.677 -10.051 -5.355 1.00 1.87 C ATOM 256 C ASP A 18 -2.005 -10.455 -4.727 1.00 1.91 C ATOM 257 O ASP A 18 -3.039 -10.520 -5.394 1.00 2.38 O ATOM 258 CB ASP A 18 -0.569 -10.603 -6.780 1.00 2.38 C ATOM 259 CG ASP A 18 -1.510 -9.910 -7.746 1.00 3.21 C ATOM 260 OD1 ASP A 18 -1.163 -8.812 -8.227 1.00 3.72 O ATOM 261 OD2 ASP A 18 -2.595 -10.467 -8.020 1.00 3.80 O ATOM 0 H ASP A 18 0.343 -11.542 -4.299 1.00 1.71 H new ATOM 0 HA ASP A 18 -0.621 -8.964 -5.405 1.00 1.87 H new ATOM 0 HB2 ASP A 18 0.456 -10.490 -7.133 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -0.787 -11.671 -6.770 1.00 2.38 H new ATOM 266 N ASN A 19 -1.956 -10.717 -3.425 1.00 1.61 N ATOM 267 CA ASN A 19 -3.128 -11.131 -2.667 1.00 1.80 C ATOM 268 C ASN A 19 -3.045 -10.585 -1.249 1.00 1.58 C ATOM 269 O ASN A 19 -4.017 -10.628 -0.493 1.00 1.87 O ATOM 270 CB ASN A 19 -3.214 -12.657 -2.626 1.00 2.11 C ATOM 271 CG ASN A 19 -2.172 -13.278 -1.707 1.00 1.90 C ATOM 272 OD1 ASN A 19 -2.402 -14.333 -1.116 1.00 2.18 O ATOM 273 ND2 ASN A 19 -1.018 -12.627 -1.583 1.00 2.02 N ATOM 0 H ASN A 19 -1.104 -10.648 -2.868 1.00 1.61 H new ATOM 0 HA ASN A 19 -4.020 -10.737 -3.153 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -4.209 -12.952 -2.293 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -3.085 -13.052 -3.634 1.00 2.11 H new ATOM 0 HD21 ASN A 19 -0.284 -13.000 -0.981 1.00 2.02 H new ATOM 0 HD22 ASN A 19 -0.867 -11.755 -2.090 1.00 2.02 H new ATOM 280 N ASN A 20 -1.871 -10.072 -0.902 1.00 1.29 N ATOM 281 CA ASN A 20 -1.632 -9.522 0.422 1.00 1.36 C ATOM 282 C ASN A 20 -1.543 -8.006 0.353 1.00 1.25 C ATOM 283 O ASN A 20 -2.253 -7.298 1.069 1.00 1.53 O ATOM 284 CB ASN A 20 -0.345 -10.101 1.011 1.00 1.61 C ATOM 285 CG ASN A 20 -0.170 -9.746 2.472 1.00 1.93 C ATOM 286 OD1 ASN A 20 0.952 -9.613 2.962 1.00 2.53 O ATOM 287 ND2 ASN A 20 -1.282 -9.593 3.180 1.00 2.02 N ATOM 0 H ASN A 20 -1.065 -10.026 -1.526 1.00 1.29 H new ATOM 0 HA ASN A 20 -2.466 -9.794 1.069 1.00 1.36 H new ATOM 0 HB2 ASN A 20 -0.354 -11.185 0.902 1.00 1.61 H new ATOM 0 HB3 ASN A 20 0.510 -9.731 0.445 1.00 1.61 H new ATOM 0 HD21 ASN A 20 -1.227 -9.356 4.171 1.00 2.02 H new ATOM 0 HD22 ASN A 20 -2.191 -9.713 2.734 1.00 2.02 H new ATOM 294 N ASP A 21 -0.662 -7.514 -0.513 1.00 1.13 N ATOM 295 CA ASP A 21 -0.491 -6.080 -0.695 1.00 1.25 C ATOM 296 C ASP A 21 -1.826 -5.445 -1.047 1.00 1.18 C ATOM 297 O ASP A 21 -2.097 -4.297 -0.702 1.00 1.35 O ATOM 298 CB ASP A 21 0.528 -5.801 -1.802 1.00 1.55 C ATOM 299 CG ASP A 21 0.021 -6.214 -3.169 1.00 2.32 C ATOM 300 OD1 ASP A 21 -0.512 -7.338 -3.290 1.00 2.65 O ATOM 301 OD2 ASP A 21 0.162 -5.419 -4.120 1.00 2.98 O ATOM 0 H ASP A 21 -0.056 -8.089 -1.099 1.00 1.13 H new ATOM 0 HA ASP A 21 -0.121 -5.649 0.235 1.00 1.25 H new ATOM 0 HB2 ASP A 21 0.768 -4.738 -1.812 1.00 1.55 H new ATOM 0 HB3 ASP A 21 1.453 -6.334 -1.584 1.00 1.55 H new ATOM 306 N ASP A 22 -2.663 -6.218 -1.728 1.00 1.15 N ATOM 307 CA ASP A 22 -3.977 -5.754 -2.134 1.00 1.37 C ATOM 308 C ASP A 22 -4.986 -5.915 -1.002 1.00 1.28 C ATOM 309 O ASP A 22 -6.158 -6.206 -1.241 1.00 1.60 O ATOM 310 CB ASP A 22 -4.435 -6.534 -3.362 1.00 1.75 C ATOM 311 CG ASP A 22 -3.711 -6.108 -4.625 1.00 2.48 C ATOM 312 OD1 ASP A 22 -4.180 -5.157 -5.285 1.00 3.05 O ATOM 313 OD2 ASP A 22 -2.675 -6.724 -4.952 1.00 2.91 O ATOM 0 H ASP A 22 -2.450 -7.175 -2.011 1.00 1.15 H new ATOM 0 HA ASP A 22 -3.913 -4.694 -2.379 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -4.270 -7.598 -3.194 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -5.508 -6.395 -3.498 1.00 1.75 H new ATOM 318 N SER A 23 -4.530 -5.714 0.236 1.00 1.06 N ATOM 319 CA SER A 23 -5.406 -5.852 1.393 1.00 1.28 C ATOM 320 C SER A 23 -4.842 -5.152 2.629 1.00 1.19 C ATOM 321 O SER A 23 -5.592 -4.568 3.410 1.00 1.48 O ATOM 322 CB SER A 23 -5.630 -7.334 1.704 1.00 1.69 C ATOM 323 OG SER A 23 -6.585 -7.499 2.738 1.00 1.83 O ATOM 0 H SER A 23 -3.568 -5.458 0.459 1.00 1.06 H new ATOM 0 HA SER A 23 -6.353 -5.374 1.142 1.00 1.28 H new ATOM 0 HB2 SER A 23 -5.969 -7.850 0.806 1.00 1.69 H new ATOM 0 HB3 SER A 23 -4.687 -7.794 1.999 1.00 1.69 H new ATOM 0 HG SER A 23 -6.712 -8.454 2.917 1.00 1.83 H new ATOM 329 N TYR A 24 -3.523 -5.209 2.807 1.00 1.12 N ATOM 330 CA TYR A 24 -2.892 -4.595 3.973 1.00 1.37 C ATOM 331 C TYR A 24 -2.404 -3.174 3.686 1.00 1.32 C ATOM 332 O TYR A 24 -2.596 -2.272 4.499 1.00 1.59 O ATOM 333 CB TYR A 24 -1.739 -5.479 4.473 1.00 1.87 C ATOM 334 CG TYR A 24 -0.367 -5.091 3.959 1.00 1.89 C ATOM 335 CD1 TYR A 24 0.118 -5.600 2.760 1.00 2.33 C ATOM 336 CD2 TYR A 24 0.436 -4.212 4.670 1.00 2.07 C ATOM 337 CE1 TYR A 24 1.368 -5.244 2.288 1.00 2.56 C ATOM 338 CE2 TYR A 24 1.686 -3.850 4.205 1.00 2.53 C ATOM 339 CZ TYR A 24 2.151 -4.384 3.018 1.00 2.61 C ATOM 340 OH TYR A 24 3.390 -4.014 2.547 1.00 3.15 O ATOM 0 H TYR A 24 -2.877 -5.669 2.166 1.00 1.12 H new ATOM 0 HA TYR A 24 -3.647 -4.516 4.755 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -1.724 -5.450 5.563 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -1.940 -6.511 4.185 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -0.491 -6.284 2.188 1.00 2.33 H new ATOM 0 HD2 TYR A 24 0.078 -3.803 5.603 1.00 2.07 H new ATOM 0 HE1 TYR A 24 1.727 -5.640 1.350 1.00 2.56 H new ATOM 0 HE2 TYR A 24 2.295 -3.155 4.765 1.00 2.53 H new ATOM 0 HH TYR A 24 3.658 -4.617 1.822 1.00 3.15 H new ATOM 350 N PHE A 25 -1.775 -2.978 2.532 1.00 1.15 N ATOM 351 CA PHE A 25 -1.254 -1.666 2.163 1.00 1.31 C ATOM 352 C PHE A 25 -2.237 -0.917 1.266 1.00 1.30 C ATOM 353 O PHE A 25 -2.384 0.302 1.375 1.00 1.54 O ATOM 354 CB PHE A 25 0.109 -1.822 1.474 1.00 1.50 C ATOM 355 CG PHE A 25 0.164 -1.318 0.057 1.00 2.50 C ATOM 356 CD1 PHE A 25 0.355 0.029 -0.212 1.00 3.02 C ATOM 357 CD2 PHE A 25 0.026 -2.196 -1.005 1.00 3.40 C ATOM 358 CE1 PHE A 25 0.406 0.489 -1.514 1.00 4.06 C ATOM 359 CE2 PHE A 25 0.077 -1.743 -2.308 1.00 4.43 C ATOM 360 CZ PHE A 25 0.267 -0.397 -2.564 1.00 4.66 C ATOM 0 H PHE A 25 -1.614 -3.708 1.838 1.00 1.15 H new ATOM 0 HA PHE A 25 -1.123 -1.075 3.070 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.859 -1.293 2.062 1.00 1.50 H new ATOM 0 HB3 PHE A 25 0.384 -2.877 1.480 1.00 1.50 H new ATOM 0 HD1 PHE A 25 0.465 0.726 0.605 1.00 3.02 H new ATOM 0 HD2 PHE A 25 -0.123 -3.248 -0.811 1.00 3.40 H new ATOM 0 HE1 PHE A 25 0.554 1.541 -1.710 1.00 4.06 H new ATOM 0 HE2 PHE A 25 -0.031 -2.439 -3.127 1.00 4.43 H new ATOM 0 HZ PHE A 25 0.307 -0.040 -3.583 1.00 4.66 H new ATOM 370 N GLN A 26 -2.905 -1.649 0.383 1.00 1.20 N ATOM 371 CA GLN A 26 -3.869 -1.047 -0.531 1.00 1.44 C ATOM 372 C GLN A 26 -5.046 -0.453 0.239 1.00 1.38 C ATOM 373 O GLN A 26 -5.230 0.764 0.262 1.00 1.69 O ATOM 374 CB GLN A 26 -4.363 -2.088 -1.538 1.00 1.78 C ATOM 375 CG GLN A 26 -5.258 -1.508 -2.620 1.00 2.32 C ATOM 376 CD GLN A 26 -5.599 -2.519 -3.697 1.00 2.63 C ATOM 377 OE1 GLN A 26 -4.899 -2.629 -4.703 1.00 2.84 O ATOM 378 NE2 GLN A 26 -6.676 -3.265 -3.488 1.00 3.30 N ATOM 0 H GLN A 26 -2.798 -2.658 0.280 1.00 1.20 H new ATOM 0 HA GLN A 26 -3.374 -0.241 -1.072 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -3.502 -2.565 -2.007 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -4.909 -2.867 -1.005 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -6.179 -1.141 -2.167 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -4.763 -0.650 -3.075 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -7.227 -3.139 -2.639 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -6.953 -3.965 -4.177 1.00 3.30 H new ATOM 387 N ARG A 27 -5.827 -1.324 0.874 1.00 1.20 N ATOM 388 CA ARG A 27 -6.989 -0.906 1.650 1.00 1.45 C ATOM 389 C ARG A 27 -7.795 0.171 0.924 1.00 1.35 C ATOM 390 O ARG A 27 -8.124 1.207 1.499 1.00 1.64 O ATOM 391 CB ARG A 27 -6.549 -0.398 3.023 1.00 2.15 C ATOM 392 CG ARG A 27 -7.644 -0.471 4.069 1.00 3.08 C ATOM 393 CD ARG A 27 -7.208 0.166 5.380 1.00 3.84 C ATOM 394 NE ARG A 27 -8.271 0.139 6.382 1.00 4.47 N ATOM 395 CZ ARG A 27 -8.148 0.647 7.606 1.00 5.31 C ATOM 396 NH1 ARG A 27 -7.012 1.219 7.981 1.00 5.62 N ATOM 397 NH2 ARG A 27 -9.164 0.583 8.457 1.00 6.11 N ATOM 0 H ARG A 27 -5.673 -2.332 0.865 1.00 1.20 H new ATOM 0 HA ARG A 27 -7.635 -1.775 1.776 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -5.693 -0.982 3.362 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -6.213 0.635 2.930 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -8.537 0.033 3.698 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -7.914 -1.513 4.242 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -6.334 -0.359 5.765 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -6.906 1.198 5.199 1.00 3.84 H new ATOM 0 HE ARG A 27 -9.159 -0.294 6.129 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -6.228 1.271 7.330 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -6.922 1.607 8.920 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -10.040 0.144 8.173 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -9.069 0.973 9.395 1.00 6.11 H new