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 -120:sc= 0 USER MOD Single : A 19 ASN : amide:sc=-0.00724 X(o=-0.0072,f=-0.036) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.651 F(o=-3.6!,f=-0.65) 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= -0.35 X(o=-0.35,f=-0.086) USER MOD ----------------------------------------------------------------- ATOM 179 N PHE A 13 3.989 0.175 -1.471 1.00 2.48 N ATOM 180 CA PHE A 13 4.425 -0.798 -2.468 1.00 2.60 C ATOM 181 C PHE A 13 5.552 -1.666 -1.913 1.00 2.06 C ATOM 182 O PHE A 13 5.649 -1.868 -0.702 1.00 2.38 O ATOM 183 CB PHE A 13 4.887 -0.074 -3.736 1.00 3.45 C ATOM 184 CG PHE A 13 4.509 -0.780 -5.008 1.00 4.04 C ATOM 185 CD1 PHE A 13 3.177 -0.935 -5.360 1.00 4.44 C ATOM 186 CD2 PHE A 13 5.485 -1.291 -5.849 1.00 4.66 C ATOM 187 CE1 PHE A 13 2.826 -1.584 -6.528 1.00 5.33 C ATOM 188 CE2 PHE A 13 5.139 -1.942 -7.018 1.00 5.49 C ATOM 189 CZ PHE A 13 3.811 -2.082 -7.363 1.00 5.79 C ATOM 0 HA PHE A 13 3.584 -1.446 -2.716 1.00 2.60 H new ATOM 0 HB2 PHE A 13 4.460 0.929 -3.747 1.00 3.45 H new ATOM 0 HB3 PHE A 13 5.970 0.041 -3.703 1.00 3.45 H new ATOM 0 HD1 PHE A 13 2.405 -0.544 -4.714 1.00 4.44 H new ATOM 0 HD2 PHE A 13 6.527 -1.179 -5.588 1.00 4.66 H new ATOM 0 HE1 PHE A 13 1.785 -1.703 -6.789 1.00 5.33 H new ATOM 0 HE2 PHE A 13 5.909 -2.341 -7.662 1.00 5.49 H new ATOM 0 HZ PHE A 13 3.540 -2.579 -8.283 1.00 5.79 H new ATOM 199 N GLU A 14 6.395 -2.185 -2.806 1.00 2.04 N ATOM 200 CA GLU A 14 7.515 -3.034 -2.407 1.00 2.10 C ATOM 201 C GLU A 14 7.007 -4.313 -1.747 1.00 2.18 C ATOM 202 O GLU A 14 7.775 -5.067 -1.149 1.00 2.76 O ATOM 203 CB GLU A 14 8.441 -2.274 -1.453 1.00 2.40 C ATOM 204 CG GLU A 14 9.796 -2.935 -1.253 1.00 3.05 C ATOM 205 CD GLU A 14 10.695 -2.150 -0.318 1.00 3.61 C ATOM 206 OE1 GLU A 14 10.526 -2.275 0.913 1.00 4.14 O ATOM 207 OE2 GLU A 14 11.570 -1.410 -0.818 1.00 3.89 O ATOM 0 H GLU A 14 6.322 -2.031 -3.812 1.00 2.04 H new ATOM 0 HA GLU A 14 8.079 -3.307 -3.299 1.00 2.10 H new ATOM 0 HB2 GLU A 14 8.593 -1.265 -1.837 1.00 2.40 H new ATOM 0 HB3 GLU A 14 7.949 -2.176 -0.485 1.00 2.40 H new ATOM 0 HG2 GLU A 14 9.651 -3.939 -0.854 1.00 3.05 H new ATOM 0 HG3 GLU A 14 10.289 -3.044 -2.219 1.00 3.05 H new ATOM 214 N SER A 15 5.705 -4.557 -1.870 1.00 2.07 N ATOM 215 CA SER A 15 5.091 -5.744 -1.285 1.00 2.41 C ATOM 216 C SER A 15 4.568 -6.684 -2.366 1.00 1.74 C ATOM 217 O SER A 15 4.410 -6.293 -3.522 1.00 1.50 O ATOM 218 CB SER A 15 3.947 -5.344 -0.352 1.00 3.26 C ATOM 219 OG SER A 15 2.943 -4.630 -1.052 1.00 3.94 O ATOM 0 H SER A 15 5.056 -3.949 -2.369 1.00 2.07 H new ATOM 0 HA SER A 15 5.857 -6.268 -0.714 1.00 2.41 H new ATOM 0 HB2 SER A 15 3.514 -6.236 0.101 1.00 3.26 H new ATOM 0 HB3 SER A 15 4.334 -4.730 0.461 1.00 3.26 H new ATOM 0 HG SER A 15 2.841 -3.738 -0.658 1.00 3.94 H new ATOM 225 N ILE A 16 4.299 -7.927 -1.977 1.00 1.74 N ATOM 226 CA ILE A 16 3.786 -8.928 -2.905 1.00 1.55 C ATOM 227 C ILE A 16 2.394 -8.543 -3.392 1.00 1.46 C ATOM 228 O ILE A 16 2.168 -8.375 -4.591 1.00 1.88 O ATOM 229 CB ILE A 16 3.722 -10.320 -2.246 1.00 1.91 C ATOM 230 CG1 ILE A 16 5.092 -10.699 -1.678 1.00 2.50 C ATOM 231 CG2 ILE A 16 3.252 -11.364 -3.251 1.00 2.50 C ATOM 232 CD1 ILE A 16 5.068 -11.935 -0.807 1.00 2.80 C ATOM 0 H ILE A 16 4.428 -8.265 -1.023 1.00 1.74 H new ATOM 0 HA ILE A 16 4.472 -8.969 -3.751 1.00 1.55 H new ATOM 0 HB ILE A 16 3.004 -10.286 -1.427 1.00 1.91 H new ATOM 0 HG12 ILE A 16 5.786 -10.860 -2.503 1.00 2.50 H new ATOM 0 HG13 ILE A 16 5.478 -9.862 -1.096 1.00 2.50 H new ATOM 0 HG21 ILE A 16 3.213 -12.341 -2.769 1.00 2.50 H new ATOM 0 HG22 ILE A 16 2.259 -11.098 -3.614 1.00 2.50 H new ATOM 0 HG23 ILE A 16 3.947 -11.401 -4.090 1.00 2.50 H new ATOM 0 HD11 ILE A 16 6.074 -12.142 -0.441 1.00 2.80 H new ATOM 0 HD12 ILE A 16 4.400 -11.771 0.039 1.00 2.80 H new ATOM 0 HD13 ILE A 16 4.713 -12.784 -1.390 1.00 2.80 H new ATOM 244 N ALA A 17 1.468 -8.407 -2.448 1.00 1.37 N ATOM 245 CA ALA A 17 0.094 -8.034 -2.760 1.00 1.86 C ATOM 246 C ALA A 17 -0.547 -9.016 -3.733 1.00 1.46 C ATOM 247 O ALA A 17 -0.547 -8.795 -4.945 1.00 1.81 O ATOM 248 CB ALA A 17 0.045 -6.620 -3.314 1.00 2.89 C ATOM 0 H ALA A 17 1.647 -8.551 -1.454 1.00 1.37 H new ATOM 0 HA ALA A 17 -0.481 -8.069 -1.834 1.00 1.86 H new ATOM 0 HB1 ALA A 17 -0.987 -6.354 -3.543 1.00 2.89 H new ATOM 0 HB2 ALA A 17 0.443 -5.925 -2.574 1.00 2.89 H new ATOM 0 HB3 ALA A 17 0.644 -6.564 -4.223 1.00 2.89 H new ATOM 254 N ASP A 18 -1.088 -10.100 -3.188 1.00 1.71 N ATOM 255 CA ASP A 18 -1.741 -11.126 -3.993 1.00 1.87 C ATOM 256 C ASP A 18 -2.325 -12.210 -3.096 1.00 1.91 C ATOM 257 O ASP A 18 -2.818 -13.233 -3.574 1.00 2.38 O ATOM 258 CB ASP A 18 -0.751 -11.743 -4.987 1.00 2.38 C ATOM 259 CG ASP A 18 -1.431 -12.639 -6.004 1.00 3.21 C ATOM 260 OD1 ASP A 18 -1.953 -12.109 -7.007 1.00 3.72 O ATOM 261 OD2 ASP A 18 -1.444 -13.870 -5.795 1.00 3.80 O ATOM 0 H ASP A 18 -1.087 -10.292 -2.186 1.00 1.71 H new ATOM 0 HA ASP A 18 -2.550 -10.658 -4.554 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -0.220 -10.946 -5.507 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -0.005 -12.320 -4.441 1.00 2.38 H new ATOM 266 N ASN A 19 -2.270 -11.972 -1.792 1.00 1.61 N ATOM 267 CA ASN A 19 -2.783 -12.921 -0.819 1.00 1.80 C ATOM 268 C ASN A 19 -2.984 -12.265 0.545 1.00 1.58 C ATOM 269 O ASN A 19 -3.644 -12.827 1.420 1.00 1.87 O ATOM 270 CB ASN A 19 -1.818 -14.095 -0.689 1.00 2.11 C ATOM 271 CG ASN A 19 -0.449 -13.664 -0.202 1.00 1.90 C ATOM 272 OD1 ASN A 19 -0.176 -13.661 0.998 1.00 2.18 O ATOM 273 ND2 ASN A 19 0.420 -13.293 -1.135 1.00 2.02 N ATOM 0 H ASN A 19 -1.873 -11.125 -1.385 1.00 1.61 H new ATOM 0 HA ASN A 19 -3.752 -13.276 -1.169 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -2.233 -14.828 0.003 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -1.718 -14.589 -1.655 1.00 2.11 H new ATOM 0 HD21 ASN A 19 1.357 -12.990 -0.868 1.00 2.02 H new ATOM 0 HD22 ASN A 19 0.151 -13.311 -2.119 1.00 2.02 H new ATOM 280 N ASN A 20 -2.413 -11.076 0.725 1.00 1.29 N ATOM 281 CA ASN A 20 -2.529 -10.359 1.986 1.00 1.36 C ATOM 282 C ASN A 20 -2.182 -8.884 1.809 1.00 1.25 C ATOM 283 O ASN A 20 -3.017 -8.011 2.042 1.00 1.53 O ATOM 284 CB ASN A 20 -1.605 -10.987 3.027 1.00 1.61 C ATOM 285 CG ASN A 20 -1.529 -10.167 4.296 1.00 1.93 C ATOM 286 OD1 ASN A 20 -0.752 -9.093 4.254 1.00 2.53 O flip ATOM 287 ND2 ASN A 20 -2.173 -10.485 5.297 1.00 2.02 N flip ATOM 0 H ASN A 20 -1.867 -10.592 0.013 1.00 1.29 H new ATOM 0 HA ASN A 20 -3.562 -10.430 2.327 1.00 1.36 H new ATOM 0 HB2 ASN A 20 -1.959 -11.990 3.266 1.00 1.61 H new ATOM 0 HB3 ASN A 20 -0.605 -11.094 2.605 1.00 1.61 H new ATOM 0 HD21 ASN A 20 -2.758 -11.321 5.283 1.00 2.02 H new ATOM 0 HD22 ASN A 20 -2.121 -9.913 6.140 1.00 2.02 H new ATOM 294 N ASP A 21 -0.939 -8.617 1.407 1.00 1.13 N ATOM 295 CA ASP A 21 -0.471 -7.251 1.192 1.00 1.25 C ATOM 296 C ASP A 21 -1.454 -6.477 0.324 1.00 1.18 C ATOM 297 O ASP A 21 -1.507 -5.248 0.374 1.00 1.35 O ATOM 298 CB ASP A 21 0.915 -7.257 0.548 1.00 1.55 C ATOM 299 CG ASP A 21 1.939 -8.001 1.384 1.00 2.32 C ATOM 300 OD1 ASP A 21 2.027 -9.240 1.250 1.00 2.65 O ATOM 301 OD2 ASP A 21 2.653 -7.345 2.172 1.00 2.98 O ATOM 0 H ASP A 21 -0.237 -9.334 1.224 1.00 1.13 H new ATOM 0 HA ASP A 21 -0.403 -6.756 2.161 1.00 1.25 H new ATOM 0 HB2 ASP A 21 0.852 -7.717 -0.438 1.00 1.55 H new ATOM 0 HB3 ASP A 21 1.248 -6.230 0.400 1.00 1.55 H new ATOM 306 N ASP A 22 -2.232 -7.201 -0.470 1.00 1.15 N ATOM 307 CA ASP A 22 -3.235 -6.586 -1.324 1.00 1.37 C ATOM 308 C ASP A 22 -4.437 -6.159 -0.487 1.00 1.28 C ATOM 309 O ASP A 22 -5.566 -6.104 -0.976 1.00 1.60 O ATOM 310 CB ASP A 22 -3.671 -7.576 -2.401 1.00 1.75 C ATOM 311 CG ASP A 22 -4.186 -6.883 -3.648 1.00 2.48 C ATOM 312 OD1 ASP A 22 -5.388 -6.546 -3.686 1.00 3.05 O ATOM 313 OD2 ASP A 22 -3.388 -6.681 -4.586 1.00 2.91 O ATOM 0 H ASP A 22 -2.186 -8.218 -0.539 1.00 1.15 H new ATOM 0 HA ASP A 22 -2.808 -5.705 -1.803 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -2.829 -8.215 -2.665 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -4.450 -8.224 -2.001 1.00 1.75 H new ATOM 318 N SER A 23 -4.175 -5.848 0.780 1.00 1.06 N ATOM 319 CA SER A 23 -5.213 -5.433 1.708 1.00 1.28 C ATOM 320 C SER A 23 -4.666 -4.401 2.684 1.00 1.19 C ATOM 321 O SER A 23 -5.327 -3.406 2.982 1.00 1.48 O ATOM 322 CB SER A 23 -5.751 -6.640 2.479 1.00 1.69 C ATOM 323 OG SER A 23 -6.967 -6.324 3.135 1.00 1.83 O ATOM 0 H SER A 23 -3.240 -5.878 1.187 1.00 1.06 H new ATOM 0 HA SER A 23 -6.027 -4.986 1.137 1.00 1.28 H new ATOM 0 HB2 SER A 23 -5.909 -7.473 1.793 1.00 1.69 H new ATOM 0 HB3 SER A 23 -5.013 -6.966 3.212 1.00 1.69 H new ATOM 0 HG SER A 23 -7.292 -7.112 3.619 1.00 1.83 H new ATOM 329 N TYR A 24 -3.455 -4.641 3.189 1.00 1.12 N ATOM 330 CA TYR A 24 -2.841 -3.717 4.131 1.00 1.37 C ATOM 331 C TYR A 24 -1.685 -2.953 3.483 1.00 1.32 C ATOM 332 O TYR A 24 -0.887 -2.310 4.167 1.00 1.59 O ATOM 333 CB TYR A 24 -2.387 -4.469 5.389 1.00 1.87 C ATOM 334 CG TYR A 24 -0.956 -4.964 5.371 1.00 1.89 C ATOM 335 CD1 TYR A 24 -0.576 -6.032 4.572 1.00 2.33 C ATOM 336 CD2 TYR A 24 0.009 -4.367 6.172 1.00 2.07 C ATOM 337 CE1 TYR A 24 0.729 -6.491 4.568 1.00 2.56 C ATOM 338 CE2 TYR A 24 1.314 -4.819 6.176 1.00 2.53 C ATOM 339 CZ TYR A 24 1.669 -5.882 5.373 1.00 2.61 C ATOM 340 OH TYR A 24 2.968 -6.336 5.375 1.00 3.15 O ATOM 0 H TYR A 24 -2.889 -5.459 2.962 1.00 1.12 H new ATOM 0 HA TYR A 24 -3.585 -2.978 4.428 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -2.515 -3.813 6.250 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -3.047 -5.324 5.538 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -1.310 -6.513 3.943 1.00 2.33 H new ATOM 0 HD2 TYR A 24 -0.266 -3.535 6.803 1.00 2.07 H new ATOM 0 HE1 TYR A 24 1.010 -7.322 3.938 1.00 2.56 H new ATOM 0 HE2 TYR A 24 2.052 -4.343 6.804 1.00 2.53 H new ATOM 0 HH TYR A 24 3.502 -5.797 5.996 1.00 3.15 H new ATOM 350 N PHE A 25 -1.618 -3.013 2.154 1.00 1.15 N ATOM 351 CA PHE A 25 -0.572 -2.316 1.407 1.00 1.31 C ATOM 352 C PHE A 25 -1.123 -1.706 0.117 1.00 1.30 C ATOM 353 O PHE A 25 -0.729 -0.606 -0.273 1.00 1.54 O ATOM 354 CB PHE A 25 0.585 -3.265 1.076 1.00 1.50 C ATOM 355 CG PHE A 25 1.800 -3.080 1.947 1.00 2.50 C ATOM 356 CD1 PHE A 25 2.316 -1.816 2.190 1.00 3.02 C ATOM 357 CD2 PHE A 25 2.430 -4.174 2.517 1.00 3.40 C ATOM 358 CE1 PHE A 25 3.434 -1.649 2.986 1.00 4.06 C ATOM 359 CE2 PHE A 25 3.550 -4.012 3.312 1.00 4.43 C ATOM 360 CZ PHE A 25 4.052 -2.748 3.547 1.00 4.66 C ATOM 0 H PHE A 25 -2.274 -3.536 1.573 1.00 1.15 H new ATOM 0 HA PHE A 25 -0.201 -1.510 2.041 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.236 -4.293 1.171 1.00 1.50 H new ATOM 0 HB3 PHE A 25 0.872 -3.121 0.034 1.00 1.50 H new ATOM 0 HD1 PHE A 25 1.839 -0.952 1.752 1.00 3.02 H new ATOM 0 HD2 PHE A 25 2.042 -5.166 2.338 1.00 3.40 H new ATOM 0 HE1 PHE A 25 3.824 -0.658 3.169 1.00 4.06 H new ATOM 0 HE2 PHE A 25 4.032 -4.874 3.749 1.00 4.43 H new ATOM 0 HZ PHE A 25 4.926 -2.619 4.168 1.00 4.66 H new ATOM 370 N GLN A 26 -2.034 -2.420 -0.543 1.00 1.20 N ATOM 371 CA GLN A 26 -2.623 -1.940 -1.792 1.00 1.44 C ATOM 372 C GLN A 26 -4.024 -1.370 -1.578 1.00 1.38 C ATOM 373 O GLN A 26 -4.548 -0.661 -2.437 1.00 1.69 O ATOM 374 CB GLN A 26 -2.683 -3.069 -2.824 1.00 1.78 C ATOM 375 CG GLN A 26 -1.318 -3.521 -3.314 1.00 2.32 C ATOM 376 CD GLN A 26 -0.585 -2.439 -4.080 1.00 2.63 C ATOM 377 OE1 GLN A 26 -0.719 -2.325 -5.299 1.00 2.84 O ATOM 378 NE2 GLN A 26 0.194 -1.636 -3.367 1.00 3.30 N ATOM 0 H GLN A 26 -2.379 -3.329 -0.235 1.00 1.20 H new ATOM 0 HA GLN A 26 -1.983 -1.139 -2.162 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -3.203 -3.921 -2.387 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -3.274 -2.738 -3.678 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -0.714 -3.829 -2.461 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -1.437 -4.396 -3.953 1.00 2.32 H new ATOM 0 HE21 GLN A 26 0.275 -1.767 -2.359 1.00 3.30 H new ATOM 0 HE22 GLN A 26 0.712 -0.887 -3.827 1.00 3.30 H new ATOM 387 N ARG A 27 -4.629 -1.680 -0.435 1.00 1.20 N ATOM 388 CA ARG A 27 -5.969 -1.193 -0.136 1.00 1.45 C ATOM 389 C ARG A 27 -5.930 -0.056 0.878 1.00 1.35 C ATOM 390 O ARG A 27 -6.196 -0.251 2.064 1.00 1.64 O ATOM 391 CB ARG A 27 -6.859 -2.329 0.377 1.00 2.15 C ATOM 392 CG ARG A 27 -7.205 -3.359 -0.686 1.00 3.08 C ATOM 393 CD ARG A 27 -8.261 -4.334 -0.191 1.00 3.84 C ATOM 394 NE ARG A 27 -8.642 -5.298 -1.221 1.00 4.47 N ATOM 395 CZ ARG A 27 -9.817 -5.922 -1.247 1.00 5.31 C ATOM 396 NH1 ARG A 27 -10.720 -5.686 -0.304 1.00 5.62 N ATOM 397 NH2 ARG A 27 -10.090 -6.784 -2.217 1.00 6.11 N ATOM 0 H ARG A 27 -4.215 -2.262 0.294 1.00 1.20 H new ATOM 0 HA ARG A 27 -6.394 -0.808 -1.063 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -6.355 -2.829 1.205 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -7.781 -1.905 0.774 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -7.566 -2.853 -1.581 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -6.306 -3.907 -0.970 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -7.882 -4.866 0.681 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -9.143 -3.780 0.131 1.00 3.84 H new ATOM 0 HE ARG A 27 -7.970 -5.504 -1.961 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -10.515 -5.024 0.444 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -11.619 -6.166 -0.328 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -9.399 -6.969 -2.944 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -10.991 -7.262 -2.236 1.00 6.11 H new