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= -4.48! K(o=-4.5!,f=-0.13) USER MOD Single : A 20 ASN : amide:sc= -1.68! K(o=-1.7!,f=-0.089) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 125:sc= 0.016 USER MOD Single : A 26 GLN : amide:sc= -0.471 X(o=-0.47,f=-0.069) USER MOD ----------------------------------------------------------------- ATOM 179 N PHE A 13 5.033 -0.520 -3.059 1.00 2.48 N ATOM 180 CA PHE A 13 5.263 -1.512 -4.102 1.00 2.60 C ATOM 181 C PHE A 13 5.756 -2.824 -3.493 1.00 2.06 C ATOM 182 O PHE A 13 5.377 -3.173 -2.374 1.00 2.38 O ATOM 183 CB PHE A 13 6.278 -0.978 -5.117 1.00 3.45 C ATOM 184 CG PHE A 13 5.746 -0.913 -6.521 1.00 4.04 C ATOM 185 CD1 PHE A 13 4.950 0.146 -6.925 1.00 4.66 C ATOM 186 CD2 PHE A 13 6.039 -1.913 -7.434 1.00 4.44 C ATOM 187 CE1 PHE A 13 4.457 0.208 -8.214 1.00 5.49 C ATOM 188 CE2 PHE A 13 5.548 -1.857 -8.725 1.00 5.33 C ATOM 189 CZ PHE A 13 4.765 -0.791 -9.119 1.00 5.79 C ATOM 0 HA PHE A 13 4.321 -1.706 -4.616 1.00 2.60 H new ATOM 0 HB2 PHE A 13 6.596 0.019 -4.811 1.00 3.45 H new ATOM 0 HB3 PHE A 13 7.164 -1.613 -5.102 1.00 3.45 H new ATOM 0 HD1 PHE A 13 4.712 0.932 -6.224 1.00 4.66 H new ATOM 0 HD2 PHE A 13 6.658 -2.746 -7.134 1.00 4.44 H new ATOM 0 HE1 PHE A 13 3.832 1.036 -8.514 1.00 5.49 H new ATOM 0 HE2 PHE A 13 5.777 -2.647 -9.425 1.00 5.33 H new ATOM 0 HZ PHE A 13 4.394 -0.737 -10.132 1.00 5.79 H new ATOM 199 N GLU A 14 6.601 -3.546 -4.229 1.00 2.04 N ATOM 200 CA GLU A 14 7.138 -4.812 -3.761 1.00 2.10 C ATOM 201 C GLU A 14 6.014 -5.767 -3.369 1.00 2.18 C ATOM 202 O GLU A 14 6.138 -6.526 -2.407 1.00 2.76 O ATOM 203 CB GLU A 14 8.066 -4.572 -2.574 1.00 2.40 C ATOM 204 CG GLU A 14 9.061 -3.443 -2.794 1.00 3.05 C ATOM 205 CD GLU A 14 9.877 -3.134 -1.554 1.00 3.61 C ATOM 206 OE1 GLU A 14 9.396 -2.352 -0.707 1.00 4.14 O ATOM 207 OE2 GLU A 14 10.996 -3.675 -1.428 1.00 3.89 O ATOM 0 H GLU A 14 6.926 -3.269 -5.155 1.00 2.04 H new ATOM 0 HA GLU A 14 7.704 -5.270 -4.572 1.00 2.10 H new ATOM 0 HB2 GLU A 14 7.464 -4.348 -1.693 1.00 2.40 H new ATOM 0 HB3 GLU A 14 8.613 -5.490 -2.361 1.00 2.40 H new ATOM 0 HG2 GLU A 14 9.733 -3.710 -3.609 1.00 3.05 H new ATOM 0 HG3 GLU A 14 8.524 -2.546 -3.104 1.00 3.05 H new ATOM 214 N SER A 15 4.922 -5.724 -4.130 1.00 2.07 N ATOM 215 CA SER A 15 3.764 -6.578 -3.873 1.00 2.41 C ATOM 216 C SER A 15 4.178 -8.033 -3.676 1.00 1.74 C ATOM 217 O SER A 15 5.060 -8.539 -4.372 1.00 1.50 O ATOM 218 CB SER A 15 2.768 -6.474 -5.031 1.00 3.26 C ATOM 219 OG SER A 15 3.356 -6.899 -6.248 1.00 3.94 O ATOM 0 H SER A 15 4.815 -5.104 -4.933 1.00 2.07 H new ATOM 0 HA SER A 15 3.291 -6.233 -2.954 1.00 2.41 H new ATOM 0 HB2 SER A 15 1.890 -7.083 -4.815 1.00 3.26 H new ATOM 0 HB3 SER A 15 2.425 -5.444 -5.129 1.00 3.26 H new ATOM 0 HG SER A 15 2.700 -6.825 -6.972 1.00 3.94 H new ATOM 225 N ILE A 16 3.535 -8.700 -2.722 1.00 1.74 N ATOM 226 CA ILE A 16 3.833 -10.096 -2.428 1.00 1.55 C ATOM 227 C ILE A 16 2.623 -10.983 -2.702 1.00 1.46 C ATOM 228 O ILE A 16 2.764 -12.134 -3.112 1.00 1.88 O ATOM 229 CB ILE A 16 4.259 -10.292 -0.958 1.00 1.91 C ATOM 230 CG1 ILE A 16 5.299 -9.248 -0.549 1.00 2.50 C ATOM 231 CG2 ILE A 16 4.805 -11.697 -0.751 1.00 2.50 C ATOM 232 CD1 ILE A 16 4.691 -7.946 -0.069 1.00 2.80 C ATOM 0 H ILE A 16 2.803 -8.294 -2.139 1.00 1.74 H new ATOM 0 HA ILE A 16 4.658 -10.381 -3.081 1.00 1.55 H new ATOM 0 HB ILE A 16 3.381 -10.161 -0.326 1.00 1.91 H new ATOM 0 HG12 ILE A 16 5.925 -9.661 0.242 1.00 2.50 H new ATOM 0 HG13 ILE A 16 5.951 -9.044 -1.398 1.00 2.50 H new ATOM 0 HG21 ILE A 16 5.102 -11.822 0.290 1.00 2.50 H new ATOM 0 HG22 ILE A 16 4.034 -12.427 -0.999 1.00 2.50 H new ATOM 0 HG23 ILE A 16 5.670 -11.850 -1.396 1.00 2.50 H new ATOM 0 HD11 ILE A 16 5.486 -7.252 0.204 1.00 2.80 H new ATOM 0 HD12 ILE A 16 4.088 -7.511 -0.866 1.00 2.80 H new ATOM 0 HD13 ILE A 16 4.061 -8.137 0.800 1.00 2.80 H new ATOM 244 N ALA A 17 1.434 -10.436 -2.472 1.00 1.37 N ATOM 245 CA ALA A 17 0.199 -11.177 -2.683 1.00 1.86 C ATOM 246 C ALA A 17 -0.982 -10.227 -2.877 1.00 1.46 C ATOM 247 O ALA A 17 -0.808 -9.090 -3.315 1.00 1.81 O ATOM 248 CB ALA A 17 -0.051 -12.114 -1.507 1.00 2.89 C ATOM 0 H ALA A 17 1.301 -9.481 -2.139 1.00 1.37 H new ATOM 0 HA ALA A 17 0.301 -11.771 -3.591 1.00 1.86 H new ATOM 0 HB1 ALA A 17 -0.977 -12.665 -1.671 1.00 2.89 H new ATOM 0 HB2 ALA A 17 0.778 -12.816 -1.418 1.00 2.89 H new ATOM 0 HB3 ALA A 17 -0.134 -11.532 -0.589 1.00 2.89 H new ATOM 254 N ASP A 18 -2.180 -10.704 -2.551 1.00 1.71 N ATOM 255 CA ASP A 18 -3.390 -9.902 -2.684 1.00 1.87 C ATOM 256 C ASP A 18 -4.036 -9.711 -1.319 1.00 1.91 C ATOM 257 O ASP A 18 -5.147 -9.193 -1.199 1.00 2.38 O ATOM 258 CB ASP A 18 -4.371 -10.575 -3.648 1.00 2.38 C ATOM 259 CG ASP A 18 -5.552 -9.688 -3.991 1.00 3.21 C ATOM 260 OD1 ASP A 18 -5.398 -8.804 -4.861 1.00 3.72 O ATOM 261 OD2 ASP A 18 -6.631 -9.877 -3.391 1.00 3.80 O ATOM 0 H ASP A 18 -2.338 -11.645 -2.192 1.00 1.71 H new ATOM 0 HA ASP A 18 -3.124 -8.925 -3.089 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -3.846 -10.846 -4.564 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -4.734 -11.501 -3.203 1.00 2.38 H new ATOM 266 N ASN A 19 -3.313 -10.137 -0.292 1.00 1.61 N ATOM 267 CA ASN A 19 -3.775 -10.032 1.084 1.00 1.80 C ATOM 268 C ASN A 19 -2.653 -9.522 1.978 1.00 1.58 C ATOM 269 O ASN A 19 -2.837 -9.325 3.180 1.00 1.87 O ATOM 270 CB ASN A 19 -4.276 -11.390 1.578 1.00 2.11 C ATOM 271 CG ASN A 19 -3.370 -12.541 1.168 1.00 1.90 C ATOM 272 OD1 ASN A 19 -3.838 -13.654 0.930 1.00 2.18 O ATOM 273 ND2 ASN A 19 -2.068 -12.283 1.083 1.00 2.02 N ATOM 0 H ASN A 19 -2.392 -10.564 -0.390 1.00 1.61 H new ATOM 0 HA ASN A 19 -4.601 -9.322 1.124 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -4.357 -11.368 2.665 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -5.278 -11.566 1.187 1.00 2.11 H new ATOM 0 HD21 ASN A 19 -1.418 -13.021 0.812 1.00 2.02 H new ATOM 0 HD22 ASN A 19 -1.719 -11.347 1.288 1.00 2.02 H new ATOM 280 N ASN A 20 -1.486 -9.315 1.376 1.00 1.29 N ATOM 281 CA ASN A 20 -0.324 -8.823 2.103 1.00 1.36 C ATOM 282 C ASN A 20 0.125 -7.483 1.535 1.00 1.25 C ATOM 283 O ASN A 20 0.801 -6.702 2.205 1.00 1.53 O ATOM 284 CB ASN A 20 0.820 -9.834 2.028 1.00 1.61 C ATOM 285 CG ASN A 20 1.941 -9.504 2.991 1.00 1.93 C ATOM 286 OD1 ASN A 20 3.108 -9.791 2.725 1.00 2.53 O ATOM 287 ND2 ASN A 20 1.591 -8.899 4.120 1.00 2.02 N ATOM 0 H ASN A 20 -1.321 -9.481 0.383 1.00 1.29 H new ATOM 0 HA ASN A 20 -0.602 -8.687 3.148 1.00 1.36 H new ATOM 0 HB2 ASN A 20 0.437 -10.830 2.248 1.00 1.61 H new ATOM 0 HB3 ASN A 20 1.213 -9.860 1.012 1.00 1.61 H new ATOM 0 HD21 ASN A 20 2.302 -8.653 4.809 1.00 2.02 H new ATOM 0 HD22 ASN A 20 0.611 -8.680 4.299 1.00 2.02 H new ATOM 294 N ASP A 21 -0.260 -7.228 0.290 1.00 1.13 N ATOM 295 CA ASP A 21 0.073 -5.986 -0.383 1.00 1.25 C ATOM 296 C ASP A 21 -1.176 -5.128 -0.502 1.00 1.18 C ATOM 297 O ASP A 21 -1.135 -3.915 -0.309 1.00 1.35 O ATOM 298 CB ASP A 21 0.670 -6.259 -1.765 1.00 1.55 C ATOM 299 CG ASP A 21 0.943 -4.984 -2.541 1.00 2.32 C ATOM 300 OD1 ASP A 21 2.032 -4.400 -2.358 1.00 2.65 O ATOM 301 OD2 ASP A 21 0.067 -4.571 -3.330 1.00 2.98 O ATOM 0 H ASP A 21 -0.809 -7.875 -0.276 1.00 1.13 H new ATOM 0 HA ASP A 21 0.822 -5.454 0.204 1.00 1.25 H new ATOM 0 HB2 ASP A 21 1.599 -6.818 -1.652 1.00 1.55 H new ATOM 0 HB3 ASP A 21 -0.014 -6.888 -2.335 1.00 1.55 H new ATOM 306 N ASP A 22 -2.293 -5.773 -0.817 1.00 1.15 N ATOM 307 CA ASP A 22 -3.563 -5.081 -0.928 1.00 1.37 C ATOM 308 C ASP A 22 -4.159 -4.904 0.463 1.00 1.28 C ATOM 309 O ASP A 22 -5.322 -4.533 0.619 1.00 1.60 O ATOM 310 CB ASP A 22 -4.517 -5.873 -1.819 1.00 1.75 C ATOM 311 CG ASP A 22 -4.173 -5.746 -3.291 1.00 2.48 C ATOM 312 OD1 ASP A 22 -4.582 -4.742 -3.911 1.00 3.05 O ATOM 313 OD2 ASP A 22 -3.495 -6.650 -3.822 1.00 2.91 O ATOM 0 H ASP A 22 -2.341 -6.775 -1.000 1.00 1.15 H new ATOM 0 HA ASP A 22 -3.407 -4.102 -1.380 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -4.490 -6.924 -1.532 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -5.537 -5.524 -1.655 1.00 1.75 H new ATOM 318 N SER A 23 -3.332 -5.176 1.471 1.00 1.06 N ATOM 319 CA SER A 23 -3.743 -5.068 2.862 1.00 1.28 C ATOM 320 C SER A 23 -3.331 -3.725 3.454 1.00 1.19 C ATOM 321 O SER A 23 -4.164 -3.000 4.000 1.00 1.48 O ATOM 322 CB SER A 23 -3.124 -6.199 3.687 1.00 1.69 C ATOM 323 OG SER A 23 -3.645 -6.213 5.005 1.00 1.83 O ATOM 0 H SER A 23 -2.365 -5.475 1.344 1.00 1.06 H new ATOM 0 HA SER A 23 -4.830 -5.145 2.895 1.00 1.28 H new ATOM 0 HB2 SER A 23 -3.322 -7.156 3.204 1.00 1.69 H new ATOM 0 HB3 SER A 23 -2.041 -6.077 3.722 1.00 1.69 H new ATOM 0 HG SER A 23 -3.235 -6.945 5.511 1.00 1.83 H new ATOM 329 N TYR A 24 -2.045 -3.393 3.343 1.00 1.12 N ATOM 330 CA TYR A 24 -1.546 -2.135 3.893 1.00 1.37 C ATOM 331 C TYR A 24 -0.721 -1.334 2.882 1.00 1.32 C ATOM 332 O TYR A 24 -0.413 -0.166 3.124 1.00 1.59 O ATOM 333 CB TYR A 24 -0.726 -2.393 5.159 1.00 1.87 C ATOM 334 CG TYR A 24 0.471 -3.295 4.952 1.00 1.89 C ATOM 335 CD1 TYR A 24 0.350 -4.674 5.055 1.00 2.07 C ATOM 336 CD2 TYR A 24 1.723 -2.765 4.664 1.00 2.33 C ATOM 337 CE1 TYR A 24 1.444 -5.501 4.877 1.00 2.53 C ATOM 338 CE2 TYR A 24 2.820 -3.585 4.482 1.00 2.56 C ATOM 339 CZ TYR A 24 2.676 -4.952 4.590 1.00 2.61 C ATOM 340 OH TYR A 24 3.766 -5.772 4.411 1.00 3.15 O ATOM 0 H TYR A 24 -1.339 -3.969 2.884 1.00 1.12 H new ATOM 0 HA TYR A 24 -2.419 -1.532 4.142 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -0.382 -1.438 5.556 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -1.375 -2.837 5.914 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -0.614 -5.108 5.278 1.00 2.07 H new ATOM 0 HD2 TYR A 24 1.840 -1.695 4.581 1.00 2.33 H new ATOM 0 HE1 TYR A 24 1.334 -6.572 4.962 1.00 2.53 H new ATOM 0 HE2 TYR A 24 3.786 -3.157 4.256 1.00 2.56 H new ATOM 0 HH TYR A 24 4.176 -5.586 3.540 1.00 3.15 H new ATOM 350 N PHE A 25 -0.362 -1.947 1.757 1.00 1.15 N ATOM 351 CA PHE A 25 0.416 -1.244 0.736 1.00 1.31 C ATOM 352 C PHE A 25 -0.508 -0.521 -0.236 1.00 1.30 C ATOM 353 O PHE A 25 -0.223 0.599 -0.663 1.00 1.54 O ATOM 354 CB PHE A 25 1.323 -2.208 -0.040 1.00 1.50 C ATOM 355 CG PHE A 25 2.620 -2.539 0.649 1.00 2.50 C ATOM 356 CD1 PHE A 25 3.331 -1.551 1.310 1.00 3.02 C ATOM 357 CD2 PHE A 25 3.121 -3.832 0.649 1.00 3.40 C ATOM 358 CE1 PHE A 25 4.516 -1.842 1.955 1.00 4.06 C ATOM 359 CE2 PHE A 25 4.307 -4.131 1.295 1.00 4.43 C ATOM 360 CZ PHE A 25 5.026 -3.167 1.895 1.00 4.66 C ATOM 0 H PHE A 25 -0.592 -2.914 1.529 1.00 1.15 H new ATOM 0 HA PHE A 25 1.044 -0.516 1.249 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.777 -3.134 -0.222 1.00 1.50 H new ATOM 0 HB3 PHE A 25 1.545 -1.773 -1.014 1.00 1.50 H new ATOM 0 HD1 PHE A 25 2.953 -0.539 1.321 1.00 3.02 H new ATOM 0 HD2 PHE A 25 2.579 -4.615 0.139 1.00 3.40 H new ATOM 0 HE1 PHE A 25 5.048 -1.074 2.497 1.00 4.06 H new ATOM 0 HE2 PHE A 25 4.660 -5.152 1.318 1.00 4.43 H new ATOM 0 HZ PHE A 25 5.987 -3.398 2.330 1.00 4.66 H new ATOM 370 N GLN A 26 -1.616 -1.169 -0.578 1.00 1.20 N ATOM 371 CA GLN A 26 -2.586 -0.595 -1.501 1.00 1.44 C ATOM 372 C GLN A 26 -3.917 -0.348 -0.800 1.00 1.38 C ATOM 373 O GLN A 26 -4.640 0.592 -1.133 1.00 1.69 O ATOM 374 CB GLN A 26 -2.792 -1.526 -2.697 1.00 1.78 C ATOM 375 CG GLN A 26 -1.528 -1.779 -3.501 1.00 2.32 C ATOM 376 CD GLN A 26 -0.981 -0.521 -4.146 1.00 2.63 C ATOM 377 OE1 GLN A 26 -1.351 -0.173 -5.267 1.00 2.84 O ATOM 378 NE2 GLN A 26 -0.091 0.167 -3.441 1.00 3.30 N ATOM 0 H GLN A 26 -1.865 -2.094 -0.228 1.00 1.20 H new ATOM 0 HA GLN A 26 -2.198 0.360 -1.855 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -3.182 -2.479 -2.341 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -3.549 -1.097 -3.353 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -0.767 -2.208 -2.848 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -1.737 -2.518 -4.275 1.00 2.32 H new ATOM 0 HE21 GLN A 26 0.187 -0.158 -2.515 1.00 3.30 H new ATOM 0 HE22 GLN A 26 0.314 1.021 -3.825 1.00 3.30 H new ATOM 387 N ARG A 27 -4.229 -1.198 0.174 1.00 1.20 N ATOM 388 CA ARG A 27 -5.468 -1.085 0.934 1.00 1.45 C ATOM 389 C ARG A 27 -6.688 -1.103 0.016 1.00 1.35 C ATOM 390 O ARG A 27 -7.145 -0.059 -0.451 1.00 1.64 O ATOM 391 CB ARG A 27 -5.459 0.192 1.773 1.00 2.15 C ATOM 392 CG ARG A 27 -6.256 0.071 3.058 1.00 3.08 C ATOM 393 CD ARG A 27 -6.244 1.373 3.843 1.00 3.84 C ATOM 394 NE ARG A 27 -6.961 1.256 5.110 1.00 4.47 N ATOM 395 CZ ARG A 27 -7.213 2.286 5.913 1.00 5.31 C ATOM 396 NH1 ARG A 27 -6.812 3.507 5.580 1.00 5.62 N ATOM 397 NH2 ARG A 27 -7.868 2.097 7.050 1.00 6.11 N ATOM 0 H ARG A 27 -3.635 -1.978 0.456 1.00 1.20 H new ATOM 0 HA ARG A 27 -5.534 -1.948 1.597 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -4.429 0.452 2.016 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -5.863 1.012 1.179 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -7.284 -0.206 2.825 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -5.841 -0.729 3.671 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -5.213 1.670 4.036 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -6.696 2.162 3.242 1.00 3.84 H new ATOM 0 HE ARG A 27 -7.287 0.332 5.395 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -6.309 3.658 4.706 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -7.007 4.294 6.198 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -8.179 1.161 7.310 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -8.061 2.888 7.665 1.00 6.11 H new