USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=6 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 15 SER OG : rot 121:sc= -0.334 USER MOD Set 1.2: A 20 ASN :FLIP amide:sc= -1.4 F(o=-3.8!,f=-1.7) USER MOD Single : A 19 ASN :FLIP amide:sc= -0.518 F(o=-5.5!,f=-0.52) USER MOD Single : A 23 SER OG : rot -35:sc= 0.848 USER MOD Single : A 24 TYR OH : rot 54:sc= -0.831 USER MOD Single : A 26 GLN :FLIP amide:sc= -0.0609 F(o=-1.4!,f=-0.061) USER MOD ----------------------------------------------------------------- ATOM 179 N PHE A 13 4.331 -0.628 -0.599 1.00 2.48 N ATOM 180 CA PHE A 13 4.688 -2.030 -0.800 1.00 2.60 C ATOM 181 C PHE A 13 5.792 -2.444 0.168 1.00 2.06 C ATOM 182 O PHE A 13 6.699 -1.662 0.458 1.00 2.38 O ATOM 183 CB PHE A 13 5.149 -2.279 -2.241 1.00 3.45 C ATOM 184 CG PHE A 13 6.361 -1.482 -2.640 1.00 4.04 C ATOM 185 CD1 PHE A 13 6.225 -0.206 -3.165 1.00 4.44 C ATOM 186 CD2 PHE A 13 7.635 -2.008 -2.489 1.00 4.66 C ATOM 187 CE1 PHE A 13 7.336 0.530 -3.529 1.00 5.33 C ATOM 188 CE2 PHE A 13 8.749 -1.277 -2.854 1.00 5.49 C ATOM 189 CZ PHE A 13 8.601 -0.014 -3.383 1.00 5.79 C ATOM 0 HA PHE A 13 3.798 -2.630 -0.609 1.00 2.60 H new ATOM 0 HB2 PHE A 13 5.367 -3.340 -2.364 1.00 3.45 H new ATOM 0 HB3 PHE A 13 4.330 -2.041 -2.920 1.00 3.45 H new ATOM 0 HD1 PHE A 13 5.239 0.217 -3.291 1.00 4.44 H new ATOM 0 HD2 PHE A 13 7.758 -3.001 -2.081 1.00 4.66 H new ATOM 0 HE1 PHE A 13 7.218 1.527 -3.926 1.00 5.33 H new ATOM 0 HE2 PHE A 13 9.736 -1.696 -2.725 1.00 5.49 H new ATOM 0 HZ PHE A 13 9.471 0.551 -3.684 1.00 5.79 H new ATOM 199 N GLU A 14 5.709 -3.675 0.665 1.00 2.04 N ATOM 200 CA GLU A 14 6.698 -4.196 1.596 1.00 2.10 C ATOM 201 C GLU A 14 6.415 -5.662 1.915 1.00 2.18 C ATOM 202 O GLU A 14 7.258 -6.360 2.482 1.00 2.76 O ATOM 203 CB GLU A 14 6.700 -3.367 2.884 1.00 2.40 C ATOM 204 CG GLU A 14 7.723 -3.833 3.903 1.00 3.05 C ATOM 205 CD GLU A 14 7.729 -2.981 5.157 1.00 3.61 C ATOM 206 OE1 GLU A 14 8.445 -1.959 5.176 1.00 3.89 O ATOM 207 OE2 GLU A 14 7.017 -3.337 6.119 1.00 4.14 O ATOM 0 H GLU A 14 4.962 -4.331 0.435 1.00 2.04 H new ATOM 0 HA GLU A 14 7.681 -4.127 1.130 1.00 2.10 H new ATOM 0 HB2 GLU A 14 6.896 -2.324 2.635 1.00 2.40 H new ATOM 0 HB3 GLU A 14 5.708 -3.406 3.333 1.00 2.40 H new ATOM 0 HG2 GLU A 14 7.515 -4.868 4.173 1.00 3.05 H new ATOM 0 HG3 GLU A 14 8.715 -3.814 3.451 1.00 3.05 H new ATOM 214 N SER A 15 5.228 -6.125 1.538 1.00 2.07 N ATOM 215 CA SER A 15 4.829 -7.507 1.791 1.00 2.41 C ATOM 216 C SER A 15 4.909 -8.343 0.515 1.00 1.74 C ATOM 217 O SER A 15 5.524 -7.935 -0.470 1.00 1.50 O ATOM 218 CB SER A 15 3.409 -7.546 2.361 1.00 3.26 C ATOM 219 OG SER A 15 3.095 -8.829 2.870 1.00 3.94 O ATOM 0 H SER A 15 4.525 -5.565 1.056 1.00 2.07 H new ATOM 0 HA SER A 15 5.518 -7.935 2.519 1.00 2.41 H new ATOM 0 HB2 SER A 15 3.312 -6.804 3.154 1.00 3.26 H new ATOM 0 HB3 SER A 15 2.695 -7.276 1.583 1.00 3.26 H new ATOM 0 HG SER A 15 2.870 -8.758 3.821 1.00 3.94 H new ATOM 225 N ILE A 16 4.280 -9.515 0.543 1.00 1.74 N ATOM 226 CA ILE A 16 4.279 -10.419 -0.602 1.00 1.55 C ATOM 227 C ILE A 16 3.574 -9.797 -1.806 1.00 1.46 C ATOM 228 O ILE A 16 4.003 -9.974 -2.946 1.00 1.88 O ATOM 229 CB ILE A 16 3.590 -11.754 -0.254 1.00 1.91 C ATOM 230 CG1 ILE A 16 4.231 -12.382 0.987 1.00 2.50 C ATOM 231 CG2 ILE A 16 3.662 -12.713 -1.433 1.00 2.50 C ATOM 232 CD1 ILE A 16 3.454 -13.557 1.541 1.00 2.80 C ATOM 0 H ILE A 16 3.762 -9.861 1.351 1.00 1.74 H new ATOM 0 HA ILE A 16 5.322 -10.604 -0.858 1.00 1.55 H new ATOM 0 HB ILE A 16 2.541 -11.553 -0.035 1.00 1.91 H new ATOM 0 HG12 ILE A 16 5.240 -12.709 0.738 1.00 2.50 H new ATOM 0 HG13 ILE A 16 4.325 -11.621 1.762 1.00 2.50 H new ATOM 0 HG21 ILE A 16 3.171 -13.650 -1.170 1.00 2.50 H new ATOM 0 HG22 ILE A 16 3.161 -12.270 -2.294 1.00 2.50 H new ATOM 0 HG23 ILE A 16 4.706 -12.907 -1.681 1.00 2.50 H new ATOM 0 HD11 ILE A 16 3.967 -13.951 2.418 1.00 2.80 H new ATOM 0 HD12 ILE A 16 2.452 -13.231 1.822 1.00 2.80 H new ATOM 0 HD13 ILE A 16 3.383 -14.336 0.782 1.00 2.80 H new ATOM 244 N ALA A 17 2.486 -9.077 -1.539 1.00 1.37 N ATOM 245 CA ALA A 17 1.705 -8.428 -2.591 1.00 1.86 C ATOM 246 C ALA A 17 1.089 -9.456 -3.535 1.00 1.46 C ATOM 247 O ALA A 17 1.420 -10.639 -3.479 1.00 1.81 O ATOM 248 CB ALA A 17 2.555 -7.433 -3.364 1.00 2.89 C ATOM 0 H ALA A 17 2.123 -8.928 -0.597 1.00 1.37 H new ATOM 0 HA ALA A 17 0.893 -7.883 -2.111 1.00 1.86 H new ATOM 0 HB1 ALA A 17 1.951 -6.964 -4.141 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.929 -6.668 -2.684 1.00 2.89 H new ATOM 0 HB3 ALA A 17 3.396 -7.952 -3.823 1.00 2.89 H new ATOM 254 N ASP A 18 0.191 -8.989 -4.402 1.00 1.71 N ATOM 255 CA ASP A 18 -0.492 -9.864 -5.353 1.00 1.87 C ATOM 256 C ASP A 18 -1.362 -10.871 -4.607 1.00 1.91 C ATOM 257 O ASP A 18 -1.921 -11.793 -5.201 1.00 2.38 O ATOM 258 CB ASP A 18 0.517 -10.591 -6.246 1.00 2.38 C ATOM 259 CG ASP A 18 1.413 -9.633 -7.006 1.00 3.21 C ATOM 260 OD1 ASP A 18 0.992 -9.150 -8.078 1.00 3.72 O ATOM 261 OD2 ASP A 18 2.535 -9.361 -6.527 1.00 3.80 O ATOM 0 H ASP A 18 -0.080 -8.008 -4.465 1.00 1.71 H new ATOM 0 HA ASP A 18 -1.129 -9.250 -5.990 1.00 1.87 H new ATOM 0 HB2 ASP A 18 1.132 -11.250 -5.633 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -0.018 -11.223 -6.955 1.00 2.38 H new ATOM 266 N ASN A 19 -1.468 -10.668 -3.298 1.00 1.61 N ATOM 267 CA ASN A 19 -2.256 -11.524 -2.429 1.00 1.80 C ATOM 268 C ASN A 19 -2.264 -10.959 -1.013 1.00 1.58 C ATOM 269 O ASN A 19 -3.013 -11.418 -0.149 1.00 1.87 O ATOM 270 CB ASN A 19 -1.695 -12.947 -2.425 1.00 2.11 C ATOM 271 CG ASN A 19 -0.443 -13.100 -1.574 1.00 1.90 C ATOM 272 OD1 ASN A 19 0.361 -12.047 -1.493 1.00 2.18 O flip ATOM 273 ND2 ASN A 19 -0.202 -14.160 -0.999 1.00 2.02 N flip ATOM 0 H ASN A 19 -1.006 -9.900 -2.811 1.00 1.61 H new ATOM 0 HA ASN A 19 -3.278 -11.558 -2.806 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -2.461 -13.631 -2.058 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -1.468 -13.243 -3.449 1.00 2.11 H new ATOM 0 HD21 ASN A 19 -0.846 -14.946 -1.087 1.00 2.02 H new ATOM 0 HD22 ASN A 19 0.642 -14.253 -0.434 1.00 2.02 H new ATOM 280 N ASN A 20 -1.416 -9.958 -0.787 1.00 1.29 N ATOM 281 CA ASN A 20 -1.309 -9.315 0.518 1.00 1.36 C ATOM 282 C ASN A 20 -1.583 -7.818 0.407 1.00 1.25 C ATOM 283 O ASN A 20 -2.439 -7.279 1.106 1.00 1.53 O ATOM 284 CB ASN A 20 0.087 -9.541 1.107 1.00 1.61 C ATOM 285 CG ASN A 20 0.109 -9.410 2.619 1.00 1.93 C ATOM 286 OD1 ASN A 20 -0.670 -8.474 3.143 1.00 2.53 O flip ATOM 287 ND2 ASN A 20 0.826 -10.139 3.304 1.00 2.02 N flip ATOM 0 H ASN A 20 -0.791 -9.574 -1.495 1.00 1.29 H new ATOM 0 HA ASN A 20 -2.054 -9.760 1.178 1.00 1.36 H new ATOM 0 HB2 ASN A 20 0.440 -10.534 0.827 1.00 1.61 H new ATOM 0 HB3 ASN A 20 0.782 -8.822 0.673 1.00 1.61 H new ATOM 0 HD21 ASN A 20 1.409 -10.846 2.857 1.00 2.02 H new ATOM 0 HD22 ASN A 20 0.837 -10.036 4.319 1.00 2.02 H new ATOM 294 N ASP A 21 -0.844 -7.155 -0.480 1.00 1.13 N ATOM 295 CA ASP A 21 -0.995 -5.718 -0.688 1.00 1.25 C ATOM 296 C ASP A 21 -2.416 -5.362 -1.111 1.00 1.18 C ATOM 297 O ASP A 21 -2.877 -4.241 -0.890 1.00 1.35 O ATOM 298 CB ASP A 21 0.002 -5.229 -1.740 1.00 1.55 C ATOM 299 CG ASP A 21 1.404 -5.086 -1.183 1.00 2.32 C ATOM 300 OD1 ASP A 21 1.938 -6.084 -0.655 1.00 2.65 O ATOM 301 OD2 ASP A 21 1.974 -3.977 -1.281 1.00 2.98 O ATOM 0 H ASP A 21 -0.133 -7.592 -1.067 1.00 1.13 H new ATOM 0 HA ASP A 21 -0.791 -5.221 0.260 1.00 1.25 H new ATOM 0 HB2 ASP A 21 0.016 -5.928 -2.577 1.00 1.55 H new ATOM 0 HB3 ASP A 21 -0.330 -4.268 -2.133 1.00 1.55 H new ATOM 306 N ASP A 22 -3.108 -6.318 -1.720 1.00 1.15 N ATOM 307 CA ASP A 22 -4.475 -6.100 -2.174 1.00 1.37 C ATOM 308 C ASP A 22 -5.440 -5.979 -0.996 1.00 1.28 C ATOM 309 O ASP A 22 -6.627 -5.711 -1.181 1.00 1.60 O ATOM 310 CB ASP A 22 -4.910 -7.240 -3.093 1.00 1.75 C ATOM 311 CG ASP A 22 -4.428 -7.053 -4.518 1.00 2.48 C ATOM 312 OD1 ASP A 22 -4.881 -6.095 -5.177 1.00 3.05 O ATOM 313 OD2 ASP A 22 -3.594 -7.864 -4.975 1.00 2.91 O ATOM 0 H ASP A 22 -2.744 -7.252 -1.911 1.00 1.15 H new ATOM 0 HA ASP A 22 -4.500 -5.161 -2.727 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -4.526 -8.183 -2.704 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -5.998 -7.312 -3.087 1.00 1.75 H new ATOM 318 N SER A 23 -4.924 -6.177 0.214 1.00 1.06 N ATOM 319 CA SER A 23 -5.745 -6.088 1.418 1.00 1.28 C ATOM 320 C SER A 23 -4.958 -5.503 2.591 1.00 1.19 C ATOM 321 O SER A 23 -5.476 -5.393 3.701 1.00 1.48 O ATOM 322 CB SER A 23 -6.276 -7.470 1.792 1.00 1.69 C ATOM 323 OG SER A 23 -7.092 -7.409 2.950 1.00 1.83 O ATOM 0 H SER A 23 -3.944 -6.400 0.387 1.00 1.06 H new ATOM 0 HA SER A 23 -6.580 -5.420 1.203 1.00 1.28 H new ATOM 0 HB2 SER A 23 -6.850 -7.879 0.961 1.00 1.69 H new ATOM 0 HB3 SER A 23 -5.441 -8.148 1.967 1.00 1.69 H new ATOM 0 HG SER A 23 -6.740 -6.730 3.563 1.00 1.83 H new ATOM 329 N TYR A 24 -3.709 -5.126 2.339 1.00 1.12 N ATOM 330 CA TYR A 24 -2.855 -4.561 3.377 1.00 1.37 C ATOM 331 C TYR A 24 -2.311 -3.201 2.945 1.00 1.32 C ATOM 332 O TYR A 24 -2.258 -2.264 3.741 1.00 1.59 O ATOM 333 CB TYR A 24 -1.721 -5.542 3.702 1.00 1.87 C ATOM 334 CG TYR A 24 -0.330 -4.944 3.678 1.00 1.89 C ATOM 335 CD1 TYR A 24 0.140 -4.212 4.759 1.00 2.07 C ATOM 336 CD2 TYR A 24 0.504 -5.101 2.577 1.00 2.33 C ATOM 337 CE1 TYR A 24 1.402 -3.655 4.748 1.00 2.53 C ATOM 338 CE2 TYR A 24 1.771 -4.548 2.560 1.00 2.56 C ATOM 339 CZ TYR A 24 2.232 -3.867 3.621 1.00 2.61 C ATOM 340 OH TYR A 24 3.472 -3.270 3.631 1.00 3.15 O ATOM 0 H TYR A 24 -3.265 -5.202 1.424 1.00 1.12 H new ATOM 0 HA TYR A 24 -3.443 -4.404 4.281 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -1.900 -5.967 4.690 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -1.758 -6.366 2.989 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -0.493 -4.076 5.624 1.00 2.07 H new ATOM 0 HD2 TYR A 24 0.157 -5.663 1.723 1.00 2.33 H new ATOM 0 HE1 TYR A 24 1.751 -3.068 5.584 1.00 2.53 H new ATOM 0 HE2 TYR A 24 2.395 -4.665 1.686 1.00 2.56 H new ATOM 0 HH TYR A 24 3.949 -3.521 4.449 1.00 3.15 H new ATOM 350 N PHE A 25 -1.904 -3.105 1.684 1.00 1.15 N ATOM 351 CA PHE A 25 -1.378 -1.856 1.145 1.00 1.31 C ATOM 352 C PHE A 25 -2.524 -0.993 0.627 1.00 1.30 C ATOM 353 O PHE A 25 -2.424 0.234 0.589 1.00 1.54 O ATOM 354 CB PHE A 25 -0.360 -2.148 0.031 1.00 1.50 C ATOM 355 CG PHE A 25 -0.556 -1.338 -1.222 1.00 2.50 C ATOM 356 CD1 PHE A 25 0.002 -0.076 -1.343 1.00 3.02 C ATOM 357 CD2 PHE A 25 -1.299 -1.843 -2.276 1.00 3.40 C ATOM 358 CE1 PHE A 25 -0.179 0.668 -2.494 1.00 4.06 C ATOM 359 CE2 PHE A 25 -1.484 -1.104 -3.429 1.00 4.43 C ATOM 360 CZ PHE A 25 -0.923 0.154 -3.538 1.00 4.66 C ATOM 0 H PHE A 25 -1.928 -3.876 1.017 1.00 1.15 H new ATOM 0 HA PHE A 25 -0.866 -1.309 1.936 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.643 -1.962 0.415 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -0.413 -3.206 -0.224 1.00 1.50 H new ATOM 0 HD1 PHE A 25 0.585 0.331 -0.530 1.00 3.02 H new ATOM 0 HD2 PHE A 25 -1.739 -2.826 -2.196 1.00 3.40 H new ATOM 0 HE1 PHE A 25 0.261 1.651 -2.577 1.00 4.06 H new ATOM 0 HE2 PHE A 25 -2.066 -1.509 -4.244 1.00 4.43 H new ATOM 0 HZ PHE A 25 -1.066 0.734 -4.438 1.00 4.66 H new ATOM 370 N GLN A 26 -3.611 -1.650 0.237 1.00 1.20 N ATOM 371 CA GLN A 26 -4.785 -0.953 -0.276 1.00 1.44 C ATOM 372 C GLN A 26 -5.996 -1.215 0.616 1.00 1.38 C ATOM 373 O GLN A 26 -6.936 -0.420 0.653 1.00 1.69 O ATOM 374 CB GLN A 26 -5.076 -1.396 -1.709 1.00 1.78 C ATOM 375 CG GLN A 26 -6.067 -0.500 -2.432 1.00 2.32 C ATOM 376 CD GLN A 26 -6.222 -0.860 -3.897 1.00 2.63 C ATOM 377 OE1 GLN A 26 -5.153 -1.366 -4.502 1.00 2.84 O flip ATOM 378 NE2 GLN A 26 -7.290 -0.682 -4.480 1.00 3.30 N flip ATOM 0 H GLN A 26 -3.704 -2.665 0.266 1.00 1.20 H new ATOM 0 HA GLN A 26 -4.581 0.118 -0.274 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -4.142 -1.418 -2.270 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -5.463 -2.415 -1.694 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -7.038 -0.568 -1.941 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -5.740 0.537 -2.350 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -8.086 -0.291 -3.977 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -7.379 -0.926 -5.466 1.00 3.30 H new ATOM 387 N ARG A 27 -5.958 -2.336 1.331 1.00 1.20 N ATOM 388 CA ARG A 27 -7.034 -2.721 2.239 1.00 1.45 C ATOM 389 C ARG A 27 -8.383 -2.804 1.526 1.00 1.35 C ATOM 390 O ARG A 27 -9.073 -1.798 1.363 1.00 1.64 O ATOM 391 CB ARG A 27 -7.122 -1.732 3.400 1.00 2.15 C ATOM 392 CG ARG A 27 -7.597 -2.369 4.693 1.00 3.08 C ATOM 393 CD ARG A 27 -7.787 -1.337 5.791 1.00 3.84 C ATOM 394 NE ARG A 27 -6.570 -0.569 6.041 1.00 4.47 N ATOM 395 CZ ARG A 27 -6.470 0.373 6.975 1.00 5.31 C ATOM 396 NH1 ARG A 27 -7.511 0.657 7.746 1.00 5.62 N ATOM 397 NH2 ARG A 27 -5.332 1.032 7.137 1.00 6.11 N ATOM 0 H ARG A 27 -5.185 -3.000 1.298 1.00 1.20 H new ATOM 0 HA ARG A 27 -6.798 -3.715 2.620 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -6.142 -1.284 3.562 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -7.801 -0.924 3.130 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -8.538 -2.891 4.517 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -6.873 -3.117 5.018 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -8.593 -0.658 5.514 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -8.094 -1.838 6.709 1.00 3.84 H new ATOM 0 HE ARG A 27 -5.750 -0.766 5.467 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -8.389 0.153 7.623 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -7.433 1.379 8.462 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -4.530 0.818 6.545 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -5.258 1.754 7.854 1.00 6.11 H new