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 USER MOD Single : A 19 ASN : amide:sc= -0.117 X(o=-0.12,f=0) USER MOD Single : A 20 ASN :FLIP amide:sc= -1.77 F(o=-10!,f=-1.8) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 30:sc= 0.371 USER MOD Single : A 26 GLN : amide:sc= -0.556 K(o=-0.56,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 179 N PHE A 13 2.608 0.524 -2.859 1.00 2.48 N ATOM 180 CA PHE A 13 2.521 -0.347 -4.027 1.00 2.60 C ATOM 181 C PHE A 13 3.169 -1.702 -3.741 1.00 2.06 C ATOM 182 O PHE A 13 2.966 -2.277 -2.671 1.00 2.38 O ATOM 183 CB PHE A 13 3.183 0.333 -5.231 1.00 3.45 C ATOM 184 CG PHE A 13 2.589 -0.067 -6.554 1.00 4.04 C ATOM 185 CD1 PHE A 13 1.253 0.170 -6.829 1.00 4.44 C ATOM 186 CD2 PHE A 13 3.369 -0.684 -7.520 1.00 4.66 C ATOM 187 CE1 PHE A 13 0.706 -0.197 -8.045 1.00 5.33 C ATOM 188 CE2 PHE A 13 2.828 -1.054 -8.736 1.00 5.49 C ATOM 189 CZ PHE A 13 1.492 -0.803 -9.001 1.00 5.79 C ATOM 0 HA PHE A 13 1.471 -0.524 -4.259 1.00 2.60 H new ATOM 0 HB2 PHE A 13 3.100 1.414 -5.117 1.00 3.45 H new ATOM 0 HB3 PHE A 13 4.246 0.093 -5.233 1.00 3.45 H new ATOM 0 HD1 PHE A 13 0.631 0.647 -6.086 1.00 4.44 H new ATOM 0 HD2 PHE A 13 4.412 -0.878 -7.319 1.00 4.66 H new ATOM 0 HE1 PHE A 13 -0.338 -0.008 -8.246 1.00 5.33 H new ATOM 0 HE2 PHE A 13 3.445 -1.538 -9.478 1.00 5.49 H new ATOM 0 HZ PHE A 13 1.067 -1.081 -9.954 1.00 5.79 H new ATOM 199 N GLU A 14 3.947 -2.208 -4.697 1.00 2.04 N ATOM 200 CA GLU A 14 4.613 -3.491 -4.550 1.00 2.10 C ATOM 201 C GLU A 14 3.605 -4.601 -4.267 1.00 2.18 C ATOM 202 O GLU A 14 3.935 -5.611 -3.646 1.00 2.76 O ATOM 203 CB GLU A 14 5.650 -3.420 -3.432 1.00 2.40 C ATOM 204 CG GLU A 14 6.630 -2.269 -3.579 1.00 3.05 C ATOM 205 CD GLU A 14 7.698 -2.271 -2.503 1.00 3.61 C ATOM 206 OE1 GLU A 14 8.724 -2.961 -2.686 1.00 3.89 O ATOM 207 OE2 GLU A 14 7.510 -1.585 -1.475 1.00 4.14 O ATOM 0 H GLU A 14 4.129 -1.741 -5.585 1.00 2.04 H new ATOM 0 HA GLU A 14 5.118 -3.723 -5.488 1.00 2.10 H new ATOM 0 HB2 GLU A 14 5.135 -3.327 -2.476 1.00 2.40 H new ATOM 0 HB3 GLU A 14 6.206 -4.357 -3.404 1.00 2.40 H new ATOM 0 HG2 GLU A 14 7.106 -2.325 -4.558 1.00 3.05 H new ATOM 0 HG3 GLU A 14 6.085 -1.326 -3.543 1.00 3.05 H new ATOM 214 N SER A 15 2.376 -4.404 -4.736 1.00 2.07 N ATOM 215 CA SER A 15 1.312 -5.383 -4.539 1.00 2.41 C ATOM 216 C SER A 15 1.703 -6.739 -5.116 1.00 1.74 C ATOM 217 O SER A 15 2.396 -6.816 -6.131 1.00 1.50 O ATOM 218 CB SER A 15 0.016 -4.895 -5.190 1.00 3.26 C ATOM 219 OG SER A 15 0.199 -4.660 -6.576 1.00 3.94 O ATOM 0 H SER A 15 2.092 -3.574 -5.256 1.00 2.07 H new ATOM 0 HA SER A 15 1.154 -5.498 -3.467 1.00 2.41 H new ATOM 0 HB2 SER A 15 -0.770 -5.636 -5.044 1.00 3.26 H new ATOM 0 HB3 SER A 15 -0.317 -3.978 -4.703 1.00 3.26 H new ATOM 0 HG SER A 15 -0.644 -4.351 -6.969 1.00 3.94 H new ATOM 225 N ILE A 16 1.255 -7.806 -4.463 1.00 1.74 N ATOM 226 CA ILE A 16 1.556 -9.158 -4.909 1.00 1.55 C ATOM 227 C ILE A 16 0.281 -9.982 -5.063 1.00 1.46 C ATOM 228 O ILE A 16 0.167 -10.801 -5.976 1.00 1.88 O ATOM 229 CB ILE A 16 2.503 -9.877 -3.928 1.00 1.91 C ATOM 230 CG1 ILE A 16 3.728 -9.006 -3.639 1.00 2.50 C ATOM 231 CG2 ILE A 16 2.926 -11.227 -4.492 1.00 2.50 C ATOM 232 CD1 ILE A 16 4.617 -9.556 -2.545 1.00 2.80 C ATOM 0 H ILE A 16 0.681 -7.758 -3.621 1.00 1.74 H new ATOM 0 HA ILE A 16 2.048 -9.069 -5.877 1.00 1.55 H new ATOM 0 HB ILE A 16 1.972 -10.048 -2.991 1.00 1.91 H new ATOM 0 HG12 ILE A 16 4.313 -8.901 -4.553 1.00 2.50 H new ATOM 0 HG13 ILE A 16 3.395 -8.007 -3.357 1.00 2.50 H new ATOM 0 HG21 ILE A 16 3.594 -11.722 -3.788 1.00 2.50 H new ATOM 0 HG22 ILE A 16 2.044 -11.847 -4.652 1.00 2.50 H new ATOM 0 HG23 ILE A 16 3.443 -11.079 -5.440 1.00 2.50 H new ATOM 0 HD11 ILE A 16 5.465 -8.887 -2.394 1.00 2.80 H new ATOM 0 HD12 ILE A 16 4.048 -9.635 -1.619 1.00 2.80 H new ATOM 0 HD13 ILE A 16 4.980 -10.543 -2.833 1.00 2.80 H new ATOM 244 N ALA A 17 -0.674 -9.759 -4.165 1.00 1.37 N ATOM 245 CA ALA A 17 -1.941 -10.481 -4.205 1.00 1.86 C ATOM 246 C ALA A 17 -3.022 -9.746 -3.416 1.00 1.46 C ATOM 247 O ALA A 17 -3.765 -8.939 -3.976 1.00 1.81 O ATOM 248 CB ALA A 17 -1.759 -11.896 -3.676 1.00 2.89 C ATOM 0 H ALA A 17 -0.595 -9.086 -3.403 1.00 1.37 H new ATOM 0 HA ALA A 17 -2.267 -10.535 -5.244 1.00 1.86 H new ATOM 0 HB1 ALA A 17 -2.712 -12.423 -3.712 1.00 2.89 H new ATOM 0 HB2 ALA A 17 -1.030 -12.423 -4.291 1.00 2.89 H new ATOM 0 HB3 ALA A 17 -1.404 -11.857 -2.646 1.00 2.89 H new ATOM 254 N ASP A 18 -3.103 -10.025 -2.114 1.00 1.71 N ATOM 255 CA ASP A 18 -4.100 -9.389 -1.255 1.00 1.87 C ATOM 256 C ASP A 18 -3.880 -9.770 0.209 1.00 1.91 C ATOM 257 O ASP A 18 -4.803 -9.714 1.022 1.00 2.38 O ATOM 258 CB ASP A 18 -5.511 -9.794 -1.694 1.00 2.38 C ATOM 259 CG ASP A 18 -6.590 -8.957 -1.034 1.00 3.21 C ATOM 260 OD1 ASP A 18 -6.775 -7.793 -1.448 1.00 3.72 O ATOM 261 OD2 ASP A 18 -7.247 -9.465 -0.101 1.00 3.80 O ATOM 0 H ASP A 18 -2.492 -10.685 -1.634 1.00 1.71 H new ATOM 0 HA ASP A 18 -3.992 -8.309 -1.350 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -5.593 -9.697 -2.777 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -5.674 -10.845 -1.455 1.00 2.38 H new ATOM 266 N ASN A 19 -2.650 -10.156 0.537 1.00 1.61 N ATOM 267 CA ASN A 19 -2.306 -10.547 1.900 1.00 1.80 C ATOM 268 C ASN A 19 -0.821 -10.324 2.169 1.00 1.58 C ATOM 269 O ASN A 19 -0.342 -10.536 3.283 1.00 1.87 O ATOM 270 CB ASN A 19 -2.659 -12.016 2.128 1.00 2.11 C ATOM 271 CG ASN A 19 -1.936 -12.938 1.167 1.00 1.90 C ATOM 272 OD1 ASN A 19 -2.441 -13.248 0.088 1.00 2.18 O ATOM 273 ND2 ASN A 19 -0.744 -13.381 1.553 1.00 2.02 N ATOM 0 H ASN A 19 -1.874 -10.206 -0.124 1.00 1.61 H new ATOM 0 HA ASN A 19 -2.880 -9.927 2.589 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -2.408 -12.293 3.152 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -3.735 -12.150 2.016 1.00 2.11 H new ATOM 0 HD21 ASN A 19 -0.210 -14.003 0.946 1.00 2.02 H new ATOM 0 HD22 ASN A 19 -0.363 -13.099 2.456 1.00 2.02 H new ATOM 280 N ASN A 20 -0.101 -9.900 1.138 1.00 1.29 N ATOM 281 CA ASN A 20 1.320 -9.652 1.234 1.00 1.36 C ATOM 282 C ASN A 20 1.610 -8.157 1.189 1.00 1.25 C ATOM 283 O ASN A 20 2.409 -7.641 1.969 1.00 1.53 O ATOM 284 CB ASN A 20 2.004 -10.330 0.060 1.00 1.61 C ATOM 285 CG ASN A 20 1.004 -10.952 -0.887 1.00 1.93 C ATOM 286 OD1 ASN A 20 0.241 -10.100 -1.563 1.00 2.53 O flip ATOM 287 ND2 ASN A 20 0.909 -12.175 -1.004 1.00 2.02 N flip ATOM 0 H ASN A 20 -0.492 -9.720 0.213 1.00 1.29 H new ATOM 0 HA ASN A 20 1.692 -10.047 2.179 1.00 1.36 H new ATOM 0 HB2 ASN A 20 2.610 -9.601 -0.478 1.00 1.61 H new ATOM 0 HB3 ASN A 20 2.683 -11.099 0.429 1.00 1.61 H new ATOM 0 HD21 ASN A 20 1.518 -12.788 -0.462 1.00 2.02 H new ATOM 0 HD22 ASN A 20 0.221 -12.574 -1.642 1.00 2.02 H new ATOM 294 N ASP A 21 0.955 -7.471 0.256 1.00 1.13 N ATOM 295 CA ASP A 21 1.131 -6.047 0.082 1.00 1.25 C ATOM 296 C ASP A 21 -0.193 -5.375 -0.256 1.00 1.18 C ATOM 297 O ASP A 21 -0.506 -4.305 0.261 1.00 1.35 O ATOM 298 CB ASP A 21 2.151 -5.778 -1.019 1.00 1.55 C ATOM 299 CG ASP A 21 3.581 -5.916 -0.534 1.00 2.32 C ATOM 300 OD1 ASP A 21 4.045 -7.063 -0.375 1.00 2.65 O ATOM 301 OD2 ASP A 21 4.237 -4.876 -0.315 1.00 2.98 O ATOM 0 H ASP A 21 0.292 -7.892 -0.394 1.00 1.13 H new ATOM 0 HA ASP A 21 1.498 -5.629 1.019 1.00 1.25 H new ATOM 0 HB2 ASP A 21 1.982 -6.471 -1.843 1.00 1.55 H new ATOM 0 HB3 ASP A 21 2.000 -4.773 -1.412 1.00 1.55 H new ATOM 306 N ASP A 22 -0.970 -6.016 -1.127 1.00 1.15 N ATOM 307 CA ASP A 22 -2.263 -5.493 -1.537 1.00 1.37 C ATOM 308 C ASP A 22 -3.311 -5.777 -0.459 1.00 1.28 C ATOM 309 O ASP A 22 -4.478 -6.037 -0.750 1.00 1.60 O ATOM 310 CB ASP A 22 -2.654 -6.136 -2.868 1.00 1.75 C ATOM 311 CG ASP A 22 -4.037 -5.732 -3.346 1.00 2.48 C ATOM 312 OD1 ASP A 22 -4.199 -4.572 -3.782 1.00 2.91 O ATOM 313 OD2 ASP A 22 -4.954 -6.576 -3.292 1.00 3.05 O ATOM 0 H ASP A 22 -0.720 -6.904 -1.562 1.00 1.15 H new ATOM 0 HA ASP A 22 -2.206 -4.412 -1.667 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -1.920 -5.861 -3.626 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -2.615 -7.220 -2.765 1.00 1.75 H new ATOM 318 N SER A 23 -2.878 -5.715 0.796 1.00 1.06 N ATOM 319 CA SER A 23 -3.758 -5.966 1.927 1.00 1.28 C ATOM 320 C SER A 23 -3.723 -4.803 2.914 1.00 1.19 C ATOM 321 O SER A 23 -4.741 -4.461 3.516 1.00 1.48 O ATOM 322 CB SER A 23 -3.351 -7.264 2.627 1.00 1.69 C ATOM 323 OG SER A 23 -3.845 -7.307 3.954 1.00 1.83 O ATOM 0 H SER A 23 -1.917 -5.492 1.054 1.00 1.06 H new ATOM 0 HA SER A 23 -4.777 -6.064 1.554 1.00 1.28 H new ATOM 0 HB2 SER A 23 -3.732 -8.118 2.066 1.00 1.69 H new ATOM 0 HB3 SER A 23 -2.264 -7.349 2.638 1.00 1.69 H new ATOM 0 HG SER A 23 -3.572 -8.147 4.378 1.00 1.83 H new ATOM 329 N TYR A 24 -2.548 -4.200 3.078 1.00 1.12 N ATOM 330 CA TYR A 24 -2.397 -3.072 3.993 1.00 1.37 C ATOM 331 C TYR A 24 -1.880 -1.832 3.267 1.00 1.32 C ATOM 332 O TYR A 24 -1.636 -0.797 3.885 1.00 1.59 O ATOM 333 CB TYR A 24 -1.467 -3.436 5.155 1.00 1.87 C ATOM 334 CG TYR A 24 -0.118 -3.964 4.726 1.00 1.89 C ATOM 335 CD1 TYR A 24 0.067 -5.315 4.459 1.00 2.33 C ATOM 336 CD2 TYR A 24 0.973 -3.114 4.597 1.00 2.07 C ATOM 337 CE1 TYR A 24 1.302 -5.802 4.073 1.00 2.56 C ATOM 338 CE2 TYR A 24 2.209 -3.595 4.213 1.00 2.53 C ATOM 339 CZ TYR A 24 2.369 -4.939 3.953 1.00 2.61 C ATOM 340 OH TYR A 24 3.599 -5.421 3.570 1.00 3.15 O ATOM 0 H TYR A 24 -1.693 -4.471 2.593 1.00 1.12 H new ATOM 0 HA TYR A 24 -3.383 -2.840 4.395 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -1.318 -2.553 5.777 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -1.957 -4.185 5.777 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -0.767 -5.995 4.554 1.00 2.33 H new ATOM 0 HD2 TYR A 24 0.853 -2.060 4.800 1.00 2.07 H new ATOM 0 HE1 TYR A 24 1.430 -6.854 3.866 1.00 2.56 H new ATOM 0 HE2 TYR A 24 3.047 -2.921 4.117 1.00 2.53 H new ATOM 0 HH TYR A 24 3.478 -6.201 2.990 1.00 3.15 H new ATOM 350 N PHE A 25 -1.718 -1.944 1.950 1.00 1.15 N ATOM 351 CA PHE A 25 -1.252 -0.822 1.138 1.00 1.31 C ATOM 352 C PHE A 25 -2.393 -0.262 0.298 1.00 1.30 C ATOM 353 O PHE A 25 -2.585 0.952 0.221 1.00 1.54 O ATOM 354 CB PHE A 25 -0.100 -1.248 0.222 1.00 1.50 C ATOM 355 CG PHE A 25 1.253 -1.229 0.885 1.00 2.50 C ATOM 356 CD1 PHE A 25 1.661 -0.129 1.623 1.00 3.40 C ATOM 357 CD2 PHE A 25 2.111 -2.314 0.774 1.00 3.02 C ATOM 358 CE1 PHE A 25 2.898 -0.113 2.240 1.00 4.43 C ATOM 359 CE2 PHE A 25 3.348 -2.301 1.387 1.00 4.06 C ATOM 360 CZ PHE A 25 3.757 -1.191 2.093 1.00 4.66 C ATOM 0 H PHE A 25 -1.902 -2.798 1.424 1.00 1.15 H new ATOM 0 HA PHE A 25 -0.891 -0.048 1.815 1.00 1.31 H new ATOM 0 HB2 PHE A 25 -0.297 -2.254 -0.148 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -0.077 -0.588 -0.645 1.00 1.50 H new ATOM 0 HD1 PHE A 25 1.006 0.724 1.717 1.00 3.40 H new ATOM 0 HD2 PHE A 25 1.808 -3.178 0.202 1.00 3.02 H new ATOM 0 HE1 PHE A 25 3.195 0.738 2.835 1.00 4.43 H new ATOM 0 HE2 PHE A 25 3.996 -3.162 1.313 1.00 4.06 H new ATOM 0 HZ PHE A 25 4.744 -1.161 2.531 1.00 4.66 H new ATOM 370 N GLN A 26 -3.150 -1.157 -0.332 1.00 1.20 N ATOM 371 CA GLN A 26 -4.277 -0.761 -1.167 1.00 1.44 C ATOM 372 C GLN A 26 -5.580 -1.331 -0.620 1.00 1.38 C ATOM 373 O GLN A 26 -6.612 -0.658 -0.622 1.00 1.69 O ATOM 374 CB GLN A 26 -4.065 -1.234 -2.607 1.00 1.78 C ATOM 375 CG GLN A 26 -2.766 -0.748 -3.225 1.00 2.32 C ATOM 376 CD GLN A 26 -2.551 -1.282 -4.628 1.00 2.63 C ATOM 377 OE1 GLN A 26 -1.955 -2.343 -4.816 1.00 2.84 O ATOM 378 NE2 GLN A 26 -3.039 -0.548 -5.621 1.00 3.30 N ATOM 0 H GLN A 26 -3.001 -2.165 -0.279 1.00 1.20 H new ATOM 0 HA GLN A 26 -4.342 0.327 -1.157 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -4.082 -2.324 -2.628 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -4.899 -0.891 -3.219 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -2.766 0.342 -3.251 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -1.931 -1.052 -2.593 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -3.526 0.325 -5.418 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -2.927 -0.857 -6.587 1.00 3.30 H new ATOM 387 N ARG A 27 -5.521 -2.573 -0.146 1.00 1.20 N ATOM 388 CA ARG A 27 -6.688 -3.247 0.409 1.00 1.45 C ATOM 389 C ARG A 27 -7.858 -3.232 -0.571 1.00 1.35 C ATOM 390 O ARG A 27 -8.704 -2.338 -0.529 1.00 1.64 O ATOM 391 CB ARG A 27 -7.099 -2.590 1.725 1.00 2.15 C ATOM 392 CG ARG A 27 -7.740 -3.554 2.706 1.00 3.08 C ATOM 393 CD ARG A 27 -8.185 -2.845 3.974 1.00 3.84 C ATOM 394 NE ARG A 27 -7.090 -2.118 4.609 1.00 4.47 N ATOM 395 CZ ARG A 27 -7.244 -0.968 5.259 1.00 5.31 C ATOM 396 NH1 ARG A 27 -8.445 -0.415 5.359 1.00 5.62 N ATOM 397 NH2 ARG A 27 -6.195 -0.367 5.804 1.00 6.11 N ATOM 0 H ARG A 27 -4.670 -3.135 -0.136 1.00 1.20 H new ATOM 0 HA ARG A 27 -6.417 -4.286 0.595 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -6.220 -2.142 2.189 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -7.797 -1.779 1.515 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -8.598 -4.035 2.237 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -7.031 -4.343 2.959 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -8.991 -2.151 3.737 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -8.589 -3.576 4.675 1.00 3.84 H new ATOM 0 HE ARG A 27 -6.152 -2.515 4.551 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -9.253 -0.872 4.937 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -8.560 0.467 5.858 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -5.269 -0.787 5.725 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -6.314 0.515 6.302 1.00 6.11 H new