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 Set 1.1: A 15 SER OG : rot 57:sc= -0.12 USER MOD Set 1.2: A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -1.71 K(o=-1.7,f=-0.41) USER MOD Single : A 20 ASN : amide:sc= -3.49! K(o=-3.5!,f=-0.27) USER MOD Single : A 23 SER OG : rot -45:sc= 0.247 USER MOD Single : A 26 GLN : amide:sc= -1.28! K(o=-1.3!,f=-0.023) USER MOD ----------------------------------------------------------------- ATOM 179 N PHE A 13 4.726 -1.044 -1.383 1.00 2.48 N ATOM 180 CA PHE A 13 4.639 -2.248 -2.198 1.00 2.60 C ATOM 181 C PHE A 13 5.927 -3.059 -2.062 1.00 2.06 C ATOM 182 O PHE A 13 6.477 -3.171 -0.965 1.00 2.38 O ATOM 183 CB PHE A 13 4.384 -1.863 -3.663 1.00 3.45 C ATOM 184 CG PHE A 13 3.681 -2.926 -4.465 1.00 4.04 C ATOM 185 CD1 PHE A 13 2.417 -3.367 -4.101 1.00 4.44 C ATOM 186 CD2 PHE A 13 4.281 -3.478 -5.585 1.00 4.66 C ATOM 187 CE1 PHE A 13 1.768 -4.339 -4.840 1.00 5.33 C ATOM 188 CE2 PHE A 13 3.637 -4.450 -6.326 1.00 5.49 C ATOM 189 CZ PHE A 13 2.380 -4.881 -5.954 1.00 5.79 C ATOM 0 HA PHE A 13 3.808 -2.864 -1.854 1.00 2.60 H new ATOM 0 HB2 PHE A 13 3.789 -0.950 -3.689 1.00 3.45 H new ATOM 0 HB3 PHE A 13 5.338 -1.635 -4.139 1.00 3.45 H new ATOM 0 HD1 PHE A 13 1.935 -2.947 -3.231 1.00 4.44 H new ATOM 0 HD2 PHE A 13 5.264 -3.144 -5.883 1.00 4.66 H new ATOM 0 HE1 PHE A 13 0.784 -4.674 -4.547 1.00 5.33 H new ATOM 0 HE2 PHE A 13 4.117 -4.872 -7.196 1.00 5.49 H new ATOM 0 HZ PHE A 13 1.875 -5.641 -6.533 1.00 5.79 H new ATOM 199 N GLU A 14 6.406 -3.624 -3.168 1.00 2.04 N ATOM 200 CA GLU A 14 7.633 -4.412 -3.156 1.00 2.10 C ATOM 201 C GLU A 14 7.504 -5.605 -2.214 1.00 2.18 C ATOM 202 O GLU A 14 8.501 -6.221 -1.833 1.00 2.76 O ATOM 203 CB GLU A 14 8.812 -3.537 -2.727 1.00 2.40 C ATOM 204 CG GLU A 14 10.144 -4.001 -3.281 1.00 3.05 C ATOM 205 CD GLU A 14 11.313 -3.198 -2.743 1.00 3.61 C ATOM 206 OE1 GLU A 14 11.605 -2.124 -3.309 1.00 4.14 O ATOM 207 OE2 GLU A 14 11.935 -3.643 -1.757 1.00 3.89 O ATOM 0 H GLU A 14 5.962 -3.550 -4.083 1.00 2.04 H new ATOM 0 HA GLU A 14 7.809 -4.786 -4.164 1.00 2.10 H new ATOM 0 HB2 GLU A 14 8.630 -2.512 -3.051 1.00 2.40 H new ATOM 0 HB3 GLU A 14 8.866 -3.522 -1.638 1.00 2.40 H new ATOM 0 HG2 GLU A 14 10.288 -5.053 -3.036 1.00 3.05 H new ATOM 0 HG3 GLU A 14 10.127 -3.926 -4.368 1.00 3.05 H new ATOM 214 N SER A 15 6.269 -5.926 -1.846 1.00 2.07 N ATOM 215 CA SER A 15 6.003 -7.039 -0.945 1.00 2.41 C ATOM 216 C SER A 15 5.380 -8.212 -1.698 1.00 1.74 C ATOM 217 O SER A 15 5.320 -8.206 -2.929 1.00 1.50 O ATOM 218 CB SER A 15 5.072 -6.586 0.181 1.00 3.26 C ATOM 219 OG SER A 15 5.569 -5.417 0.810 1.00 3.94 O ATOM 0 H SER A 15 5.435 -5.429 -2.159 1.00 2.07 H new ATOM 0 HA SER A 15 6.950 -7.370 -0.519 1.00 2.41 H new ATOM 0 HB2 SER A 15 4.077 -6.393 -0.220 1.00 3.26 H new ATOM 0 HB3 SER A 15 4.970 -7.384 0.917 1.00 3.26 H new ATOM 0 HG SER A 15 5.682 -4.709 0.142 1.00 3.94 H new ATOM 225 N ILE A 16 4.922 -9.214 -0.953 1.00 1.74 N ATOM 226 CA ILE A 16 4.300 -10.394 -1.549 1.00 1.55 C ATOM 227 C ILE A 16 3.134 -9.996 -2.446 1.00 1.46 C ATOM 228 O ILE A 16 3.104 -10.334 -3.630 1.00 1.88 O ATOM 229 CB ILE A 16 3.784 -11.369 -0.470 1.00 1.91 C ATOM 230 CG1 ILE A 16 4.916 -11.780 0.476 1.00 2.50 C ATOM 231 CG2 ILE A 16 3.164 -12.596 -1.123 1.00 2.50 C ATOM 232 CD1 ILE A 16 4.438 -12.545 1.692 1.00 2.80 C ATOM 0 H ILE A 16 4.970 -9.233 0.066 1.00 1.74 H new ATOM 0 HA ILE A 16 5.068 -10.892 -2.140 1.00 1.55 H new ATOM 0 HB ILE A 16 3.019 -10.860 0.116 1.00 1.91 H new ATOM 0 HG12 ILE A 16 5.632 -12.393 -0.071 1.00 2.50 H new ATOM 0 HG13 ILE A 16 5.447 -10.887 0.804 1.00 2.50 H new ATOM 0 HG21 ILE A 16 2.804 -13.276 -0.351 1.00 2.50 H new ATOM 0 HG22 ILE A 16 2.330 -12.290 -1.755 1.00 2.50 H new ATOM 0 HG23 ILE A 16 3.913 -13.102 -1.732 1.00 2.50 H new ATOM 0 HD11 ILE A 16 5.292 -12.804 2.318 1.00 2.80 H new ATOM 0 HD12 ILE A 16 3.745 -11.926 2.262 1.00 2.80 H new ATOM 0 HD13 ILE A 16 3.932 -13.456 1.373 1.00 2.80 H new ATOM 244 N ALA A 17 2.173 -9.280 -1.867 1.00 1.37 N ATOM 245 CA ALA A 17 0.996 -8.825 -2.600 1.00 1.86 C ATOM 246 C ALA A 17 0.201 -9.997 -3.164 1.00 1.46 C ATOM 247 O ALA A 17 0.526 -11.158 -2.914 1.00 1.81 O ATOM 248 CB ALA A 17 1.398 -7.870 -3.711 1.00 2.89 C ATOM 0 H ALA A 17 2.188 -9.001 -0.886 1.00 1.37 H new ATOM 0 HA ALA A 17 0.352 -8.295 -1.898 1.00 1.86 H new ATOM 0 HB1 ALA A 17 0.508 -7.541 -4.247 1.00 2.89 H new ATOM 0 HB2 ALA A 17 1.904 -7.005 -3.282 1.00 2.89 H new ATOM 0 HB3 ALA A 17 2.071 -8.378 -4.402 1.00 2.89 H new ATOM 254 N ASP A 18 -0.845 -9.676 -3.924 1.00 1.71 N ATOM 255 CA ASP A 18 -1.711 -10.687 -4.528 1.00 1.87 C ATOM 256 C ASP A 18 -2.481 -11.442 -3.453 1.00 1.91 C ATOM 257 O ASP A 18 -3.223 -12.381 -3.742 1.00 2.38 O ATOM 258 CB ASP A 18 -0.897 -11.663 -5.383 1.00 2.38 C ATOM 259 CG ASP A 18 -0.118 -10.959 -6.475 1.00 3.21 C ATOM 260 OD1 ASP A 18 1.030 -10.542 -6.212 1.00 3.80 O ATOM 261 OD2 ASP A 18 -0.655 -10.824 -7.596 1.00 3.72 O ATOM 0 H ASP A 18 -1.115 -8.716 -4.137 1.00 1.71 H new ATOM 0 HA ASP A 18 -2.425 -10.177 -5.176 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -0.206 -12.213 -4.744 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -1.568 -12.395 -5.833 1.00 2.38 H new ATOM 266 N ASN A 19 -2.296 -11.011 -2.212 1.00 1.61 N ATOM 267 CA ASN A 19 -2.954 -11.615 -1.069 1.00 1.80 C ATOM 268 C ASN A 19 -2.630 -10.836 0.202 1.00 1.58 C ATOM 269 O ASN A 19 -3.168 -11.122 1.272 1.00 1.87 O ATOM 270 CB ASN A 19 -2.508 -13.064 -0.914 1.00 2.11 C ATOM 271 CG ASN A 19 -1.046 -13.185 -0.530 1.00 1.90 C ATOM 272 OD1 ASN A 19 -0.699 -13.181 0.652 1.00 2.18 O ATOM 273 ND2 ASN A 19 -0.180 -13.298 -1.529 1.00 2.02 N ATOM 0 H ASN A 19 -1.684 -10.231 -1.973 1.00 1.61 H new ATOM 0 HA ASN A 19 -4.031 -11.588 -1.234 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -3.121 -13.550 -0.155 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -2.679 -13.595 -1.850 1.00 2.11 H new ATOM 0 HD21 ASN A 19 0.817 -13.386 -1.332 1.00 2.02 H new ATOM 0 HD22 ASN A 19 -0.511 -13.297 -2.494 1.00 2.02 H new ATOM 280 N ASN A 20 -1.746 -9.849 0.073 1.00 1.29 N ATOM 281 CA ASN A 20 -1.343 -9.030 1.212 1.00 1.36 C ATOM 282 C ASN A 20 -1.569 -7.548 0.929 1.00 1.25 C ATOM 283 O ASN A 20 -2.360 -6.890 1.603 1.00 1.53 O ATOM 284 CB ASN A 20 0.134 -9.264 1.543 1.00 1.61 C ATOM 285 CG ASN A 20 0.485 -8.866 2.964 1.00 1.93 C ATOM 286 OD1 ASN A 20 1.370 -9.455 3.584 1.00 2.53 O ATOM 287 ND2 ASN A 20 -0.209 -7.863 3.489 1.00 2.02 N ATOM 0 H ASN A 20 -1.296 -9.598 -0.807 1.00 1.29 H new ATOM 0 HA ASN A 20 -1.957 -9.323 2.064 1.00 1.36 H new ATOM 0 HB2 ASN A 20 0.373 -10.317 1.395 1.00 1.61 H new ATOM 0 HB3 ASN A 20 0.752 -8.696 0.848 1.00 1.61 H new ATOM 0 HD21 ASN A 20 -0.017 -7.553 4.442 1.00 2.02 H new ATOM 0 HD22 ASN A 20 -0.934 -7.402 2.940 1.00 2.02 H new ATOM 294 N ASP A 21 -0.862 -7.034 -0.072 1.00 1.13 N ATOM 295 CA ASP A 21 -0.958 -5.627 -0.448 1.00 1.25 C ATOM 296 C ASP A 21 -2.396 -5.215 -0.757 1.00 1.18 C ATOM 297 O ASP A 21 -2.708 -4.025 -0.806 1.00 1.35 O ATOM 298 CB ASP A 21 -0.057 -5.348 -1.651 1.00 1.55 C ATOM 299 CG ASP A 21 1.415 -5.391 -1.285 1.00 2.32 C ATOM 300 OD1 ASP A 21 1.928 -6.496 -1.011 1.00 2.65 O ATOM 301 OD2 ASP A 21 2.056 -4.319 -1.270 1.00 2.98 O ATOM 0 H ASP A 21 -0.211 -7.575 -0.642 1.00 1.13 H new ATOM 0 HA ASP A 21 -0.625 -5.032 0.403 1.00 1.25 H new ATOM 0 HB2 ASP A 21 -0.257 -6.082 -2.431 1.00 1.55 H new ATOM 0 HB3 ASP A 21 -0.299 -4.369 -2.065 1.00 1.55 H new ATOM 306 N ASP A 22 -3.269 -6.197 -0.967 1.00 1.15 N ATOM 307 CA ASP A 22 -4.669 -5.920 -1.260 1.00 1.37 C ATOM 308 C ASP A 22 -5.312 -5.126 -0.127 1.00 1.28 C ATOM 309 O ASP A 22 -6.338 -4.471 -0.316 1.00 1.60 O ATOM 310 CB ASP A 22 -5.423 -7.231 -1.472 1.00 1.75 C ATOM 311 CG ASP A 22 -6.721 -7.036 -2.233 1.00 2.48 C ATOM 312 OD1 ASP A 22 -7.758 -6.786 -1.583 1.00 3.05 O ATOM 313 OD2 ASP A 22 -6.699 -7.130 -3.478 1.00 2.91 O ATOM 0 H ASP A 22 -3.031 -7.188 -0.939 1.00 1.15 H new ATOM 0 HA ASP A 22 -4.721 -5.323 -2.170 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -4.787 -7.929 -2.017 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -5.637 -7.684 -0.504 1.00 1.75 H new ATOM 318 N SER A 23 -4.699 -5.194 1.050 1.00 1.06 N ATOM 319 CA SER A 23 -5.196 -4.489 2.226 1.00 1.28 C ATOM 320 C SER A 23 -4.035 -3.993 3.081 1.00 1.19 C ATOM 321 O SER A 23 -4.228 -3.519 4.200 1.00 1.48 O ATOM 322 CB SER A 23 -6.087 -5.417 3.052 1.00 1.69 C ATOM 323 OG SER A 23 -6.856 -4.686 3.993 1.00 1.83 O ATOM 0 H SER A 23 -3.850 -5.735 1.215 1.00 1.06 H new ATOM 0 HA SER A 23 -5.779 -3.630 1.895 1.00 1.28 H new ATOM 0 HB2 SER A 23 -6.751 -5.973 2.390 1.00 1.69 H new ATOM 0 HB3 SER A 23 -5.470 -6.149 3.573 1.00 1.69 H new ATOM 0 HG SER A 23 -6.285 -4.027 4.441 1.00 1.83 H new ATOM 329 N TYR A 24 -2.829 -4.106 2.537 1.00 1.12 N ATOM 330 CA TYR A 24 -1.620 -3.693 3.233 1.00 1.37 C ATOM 331 C TYR A 24 -0.973 -2.506 2.521 1.00 1.32 C ATOM 332 O TYR A 24 -0.363 -1.643 3.153 1.00 1.59 O ATOM 333 CB TYR A 24 -0.672 -4.894 3.315 1.00 1.87 C ATOM 334 CG TYR A 24 0.789 -4.559 3.499 1.00 1.89 C ATOM 335 CD1 TYR A 24 1.227 -3.768 4.554 1.00 2.07 C ATOM 336 CD2 TYR A 24 1.734 -5.057 2.615 1.00 2.33 C ATOM 337 CE1 TYR A 24 2.569 -3.483 4.717 1.00 2.53 C ATOM 338 CE2 TYR A 24 3.073 -4.778 2.769 1.00 2.56 C ATOM 339 CZ TYR A 24 3.489 -3.990 3.822 1.00 2.61 C ATOM 340 OH TYR A 24 4.826 -3.709 3.979 1.00 3.15 O ATOM 0 H TYR A 24 -2.664 -4.485 1.605 1.00 1.12 H new ATOM 0 HA TYR A 24 -1.860 -3.363 4.244 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -0.988 -5.528 4.143 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -0.780 -5.482 2.404 1.00 1.87 H new ATOM 0 HD1 TYR A 24 0.509 -3.371 5.256 1.00 2.07 H new ATOM 0 HD2 TYR A 24 1.413 -5.676 1.790 1.00 2.33 H new ATOM 0 HE1 TYR A 24 2.897 -2.866 5.541 1.00 2.53 H new ATOM 0 HE2 TYR A 24 3.794 -5.174 2.069 1.00 2.56 H new ATOM 0 HH TYR A 24 5.338 -4.143 3.265 1.00 3.15 H new ATOM 350 N PHE A 25 -1.125 -2.468 1.201 1.00 1.15 N ATOM 351 CA PHE A 25 -0.578 -1.385 0.390 1.00 1.31 C ATOM 352 C PHE A 25 -1.710 -0.529 -0.175 1.00 1.30 C ATOM 353 O PHE A 25 -1.515 0.641 -0.507 1.00 1.54 O ATOM 354 CB PHE A 25 0.285 -1.957 -0.742 1.00 1.50 C ATOM 355 CG PHE A 25 0.467 -1.029 -1.913 1.00 2.50 C ATOM 356 CD1 PHE A 25 1.349 0.036 -1.843 1.00 3.40 C ATOM 357 CD2 PHE A 25 -0.245 -1.229 -3.083 1.00 3.02 C ATOM 358 CE1 PHE A 25 1.515 0.888 -2.920 1.00 4.43 C ATOM 359 CE2 PHE A 25 -0.084 -0.382 -4.163 1.00 4.06 C ATOM 360 CZ PHE A 25 0.798 0.678 -4.081 1.00 4.66 C ATOM 0 H PHE A 25 -1.625 -3.179 0.667 1.00 1.15 H new ATOM 0 HA PHE A 25 0.051 -0.754 1.018 1.00 1.31 H new ATOM 0 HB2 PHE A 25 1.266 -2.213 -0.341 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -0.167 -2.884 -1.095 1.00 1.50 H new ATOM 0 HD1 PHE A 25 1.914 0.203 -0.938 1.00 3.40 H new ATOM 0 HD2 PHE A 25 -0.935 -2.057 -3.153 1.00 3.02 H new ATOM 0 HE1 PHE A 25 2.205 1.716 -2.853 1.00 4.43 H new ATOM 0 HE2 PHE A 25 -0.647 -0.549 -5.070 1.00 4.06 H new ATOM 0 HZ PHE A 25 0.926 1.341 -4.924 1.00 4.66 H new ATOM 370 N GLN A 26 -2.896 -1.124 -0.270 1.00 1.20 N ATOM 371 CA GLN A 26 -4.067 -0.427 -0.789 1.00 1.44 C ATOM 372 C GLN A 26 -5.074 -0.158 0.324 1.00 1.38 C ATOM 373 O GLN A 26 -5.497 0.981 0.526 1.00 1.69 O ATOM 374 CB GLN A 26 -4.720 -1.247 -1.901 1.00 1.78 C ATOM 375 CG GLN A 26 -3.822 -1.442 -3.110 1.00 2.32 C ATOM 376 CD GLN A 26 -4.445 -2.333 -4.169 1.00 2.63 C ATOM 377 OE1 GLN A 26 -4.200 -2.162 -5.362 1.00 2.84 O ATOM 378 NE2 GLN A 26 -5.252 -3.296 -3.735 1.00 3.30 N ATOM 0 H GLN A 26 -3.071 -2.090 0.007 1.00 1.20 H new ATOM 0 HA GLN A 26 -3.742 0.530 -1.198 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -5.002 -2.223 -1.506 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -5.639 -0.753 -2.216 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -3.594 -0.470 -3.548 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -2.876 -1.876 -2.787 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -5.428 -3.402 -2.736 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -5.695 -3.929 -4.401 1.00 3.30 H new ATOM 387 N ARG A 27 -5.450 -1.212 1.046 1.00 1.20 N ATOM 388 CA ARG A 27 -6.402 -1.095 2.144 1.00 1.45 C ATOM 389 C ARG A 27 -7.695 -0.421 1.691 1.00 1.35 C ATOM 390 O ARG A 27 -7.822 0.803 1.745 1.00 1.64 O ATOM 391 CB ARG A 27 -5.779 -0.309 3.295 1.00 2.15 C ATOM 392 CG ARG A 27 -6.299 -0.720 4.658 1.00 3.08 C ATOM 393 CD ARG A 27 -5.642 0.081 5.770 1.00 3.84 C ATOM 394 NE ARG A 27 -4.191 -0.091 5.784 1.00 4.47 N ATOM 395 CZ ARG A 27 -3.374 0.586 6.585 1.00 5.31 C ATOM 396 NH1 ARG A 27 -3.864 1.481 7.434 1.00 5.62 N ATOM 397 NH2 ARG A 27 -2.067 0.369 6.537 1.00 6.11 N ATOM 0 H ARG A 27 -5.107 -2.159 0.888 1.00 1.20 H new ATOM 0 HA ARG A 27 -6.648 -2.101 2.484 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -4.697 -0.442 3.272 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -5.973 0.753 3.146 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -7.379 -0.577 4.695 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -6.112 -1.782 4.814 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -5.881 1.137 5.646 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -6.053 -0.228 6.731 1.00 3.84 H new ATOM 0 HE ARG A 27 -3.781 -0.770 5.142 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -4.869 1.650 7.473 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -3.235 1.999 8.048 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -1.688 -0.318 5.885 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -1.441 0.889 7.152 1.00 6.11 H new