USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=5 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 18:sc= 1.53 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.0612 F(o=-5.1!,f=-0.061) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.0626 F(o=-0.89,f=-0.063) 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= -0.0785 K(o=-0.078,f=-0.78) USER MOD ----------------------------------------------------------------- ATOM 179 N PHE A 13 3.096 1.433 -1.348 1.00 2.48 N ATOM 180 CA PHE A 13 2.718 0.176 -1.986 1.00 2.60 C ATOM 181 C PHE A 13 3.952 -0.640 -2.353 1.00 2.06 C ATOM 182 O PHE A 13 5.049 -0.097 -2.492 1.00 2.38 O ATOM 183 CB PHE A 13 1.877 0.442 -3.238 1.00 3.45 C ATOM 184 CG PHE A 13 2.608 1.199 -4.310 1.00 4.04 C ATOM 185 CD1 PHE A 13 2.693 2.582 -4.264 1.00 4.66 C ATOM 186 CD2 PHE A 13 3.213 0.530 -5.361 1.00 4.44 C ATOM 187 CE1 PHE A 13 3.365 3.282 -5.247 1.00 5.49 C ATOM 188 CE2 PHE A 13 3.888 1.225 -6.347 1.00 5.33 C ATOM 189 CZ PHE A 13 3.953 2.599 -6.301 1.00 5.79 C ATOM 0 HA PHE A 13 2.123 -0.396 -1.274 1.00 2.60 H new ATOM 0 HB2 PHE A 13 1.538 -0.510 -3.646 1.00 3.45 H new ATOM 0 HB3 PHE A 13 0.986 1.002 -2.954 1.00 3.45 H new ATOM 0 HD1 PHE A 13 2.228 3.118 -3.450 1.00 4.66 H new ATOM 0 HD2 PHE A 13 3.157 -0.547 -5.411 1.00 4.44 H new ATOM 0 HE1 PHE A 13 3.432 4.359 -5.195 1.00 5.49 H new ATOM 0 HE2 PHE A 13 4.365 0.689 -7.154 1.00 5.33 H new ATOM 0 HZ PHE A 13 4.460 3.144 -7.083 1.00 5.79 H new ATOM 199 N GLU A 14 3.766 -1.946 -2.510 1.00 2.04 N ATOM 200 CA GLU A 14 4.860 -2.836 -2.862 1.00 2.10 C ATOM 201 C GLU A 14 4.327 -4.157 -3.408 1.00 2.18 C ATOM 202 O GLU A 14 4.919 -4.747 -4.311 1.00 2.76 O ATOM 203 CB GLU A 14 5.749 -3.088 -1.643 1.00 2.40 C ATOM 204 CG GLU A 14 6.925 -4.001 -1.933 1.00 3.05 C ATOM 205 CD GLU A 14 7.804 -4.223 -0.719 1.00 3.61 C ATOM 206 OE1 GLU A 14 7.477 -5.110 0.098 1.00 3.89 O ATOM 207 OE2 GLU A 14 8.820 -3.509 -0.582 1.00 4.14 O ATOM 0 H GLU A 14 2.865 -2.410 -2.398 1.00 2.04 H new ATOM 0 HA GLU A 14 5.455 -2.358 -3.640 1.00 2.10 H new ATOM 0 HB2 GLU A 14 6.122 -2.134 -1.272 1.00 2.40 H new ATOM 0 HB3 GLU A 14 5.146 -3.526 -0.847 1.00 2.40 H new ATOM 0 HG2 GLU A 14 6.555 -4.962 -2.289 1.00 3.05 H new ATOM 0 HG3 GLU A 14 7.524 -3.572 -2.737 1.00 3.05 H new ATOM 214 N SER A 15 3.205 -4.609 -2.846 1.00 2.07 N ATOM 215 CA SER A 15 2.568 -5.858 -3.261 1.00 2.41 C ATOM 216 C SER A 15 3.555 -7.023 -3.268 1.00 1.74 C ATOM 217 O SER A 15 4.339 -7.185 -4.202 1.00 1.50 O ATOM 218 CB SER A 15 1.924 -5.705 -4.642 1.00 3.26 C ATOM 219 OG SER A 15 2.892 -5.419 -5.636 1.00 3.94 O ATOM 0 H SER A 15 2.715 -4.123 -2.095 1.00 2.07 H new ATOM 0 HA SER A 15 1.791 -6.082 -2.530 1.00 2.41 H new ATOM 0 HB2 SER A 15 1.394 -6.622 -4.901 1.00 3.26 H new ATOM 0 HB3 SER A 15 1.183 -4.906 -4.613 1.00 3.26 H new ATOM 0 HG SER A 15 3.783 -5.650 -5.301 1.00 3.94 H new ATOM 225 N ILE A 16 3.502 -7.837 -2.218 1.00 1.74 N ATOM 226 CA ILE A 16 4.382 -8.993 -2.100 1.00 1.55 C ATOM 227 C ILE A 16 3.710 -10.232 -2.682 1.00 1.46 C ATOM 228 O ILE A 16 4.376 -11.157 -3.147 1.00 1.88 O ATOM 229 CB ILE A 16 4.764 -9.272 -0.630 1.00 1.91 C ATOM 230 CG1 ILE A 16 5.358 -8.023 0.026 1.00 2.50 C ATOM 231 CG2 ILE A 16 5.747 -10.431 -0.545 1.00 2.50 C ATOM 232 CD1 ILE A 16 4.319 -7.059 0.562 1.00 2.80 C ATOM 0 H ILE A 16 2.858 -7.717 -1.436 1.00 1.74 H new ATOM 0 HA ILE A 16 5.290 -8.765 -2.658 1.00 1.55 H new ATOM 0 HB ILE A 16 3.857 -9.543 -0.091 1.00 1.91 H new ATOM 0 HG12 ILE A 16 6.011 -8.329 0.843 1.00 2.50 H new ATOM 0 HG13 ILE A 16 5.981 -7.503 -0.702 1.00 2.50 H new ATOM 0 HG21 ILE A 16 6.005 -10.613 0.498 1.00 2.50 H new ATOM 0 HG22 ILE A 16 5.291 -11.326 -0.968 1.00 2.50 H new ATOM 0 HG23 ILE A 16 6.650 -10.184 -1.104 1.00 2.50 H new ATOM 0 HD11 ILE A 16 4.817 -6.200 1.011 1.00 2.80 H new ATOM 0 HD12 ILE A 16 3.680 -6.722 -0.254 1.00 2.80 H new ATOM 0 HD13 ILE A 16 3.711 -7.561 1.315 1.00 2.80 H new ATOM 244 N ALA A 17 2.381 -10.234 -2.652 1.00 1.37 N ATOM 245 CA ALA A 17 1.599 -11.349 -3.171 1.00 1.86 C ATOM 246 C ALA A 17 0.243 -10.862 -3.689 1.00 1.46 C ATOM 247 O ALA A 17 0.179 -10.161 -4.700 1.00 1.81 O ATOM 248 CB ALA A 17 1.425 -12.411 -2.095 1.00 2.89 C ATOM 0 H ALA A 17 1.821 -9.471 -2.271 1.00 1.37 H new ATOM 0 HA ALA A 17 2.135 -11.794 -4.009 1.00 1.86 H new ATOM 0 HB1 ALA A 17 0.839 -13.240 -2.493 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.403 -12.776 -1.782 1.00 2.89 H new ATOM 0 HB3 ALA A 17 0.907 -11.980 -1.238 1.00 2.89 H new ATOM 254 N ASP A 18 -0.836 -11.230 -2.991 1.00 1.71 N ATOM 255 CA ASP A 18 -2.186 -10.826 -3.384 1.00 1.87 C ATOM 256 C ASP A 18 -3.225 -11.407 -2.429 1.00 1.91 C ATOM 257 O ASP A 18 -4.364 -11.662 -2.819 1.00 2.38 O ATOM 258 CB ASP A 18 -2.491 -11.277 -4.816 1.00 2.38 C ATOM 259 CG ASP A 18 -2.342 -12.774 -4.997 1.00 3.21 C ATOM 260 OD1 ASP A 18 -3.318 -13.504 -4.723 1.00 3.80 O ATOM 261 OD2 ASP A 18 -1.251 -13.216 -5.414 1.00 3.72 O ATOM 0 H ASP A 18 -0.799 -11.807 -2.151 1.00 1.71 H new ATOM 0 HA ASP A 18 -2.235 -9.738 -3.338 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -3.507 -10.982 -5.078 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -1.822 -10.762 -5.506 1.00 2.38 H new ATOM 266 N ASN A 19 -2.829 -11.607 -1.174 1.00 1.61 N ATOM 267 CA ASN A 19 -3.732 -12.163 -0.170 1.00 1.80 C ATOM 268 C ASN A 19 -3.722 -11.338 1.115 1.00 1.58 C ATOM 269 O ASN A 19 -4.571 -11.528 1.987 1.00 1.87 O ATOM 270 CB ASN A 19 -3.357 -13.617 0.133 1.00 2.11 C ATOM 271 CG ASN A 19 -1.858 -13.834 0.247 1.00 1.90 C ATOM 272 OD1 ASN A 19 -1.139 -12.823 0.725 1.00 2.18 O flip ATOM 273 ND2 ASN A 19 -1.350 -14.904 -0.088 1.00 2.02 N flip ATOM 0 H ASN A 19 -1.893 -11.393 -0.829 1.00 1.61 H new ATOM 0 HA ASN A 19 -4.742 -12.130 -0.579 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -3.834 -13.923 1.064 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -3.752 -14.260 -0.654 1.00 2.11 H new ATOM 0 HD21 ASN A 19 -1.937 -15.656 -0.450 1.00 2.02 H new ATOM 0 HD22 ASN A 19 -0.343 -15.039 -0.003 1.00 2.02 H new ATOM 280 N ASN A 20 -2.764 -10.423 1.231 1.00 1.29 N ATOM 281 CA ASN A 20 -2.659 -9.578 2.414 1.00 1.36 C ATOM 282 C ASN A 20 -1.987 -8.247 2.082 1.00 1.25 C ATOM 283 O ASN A 20 -2.407 -7.195 2.559 1.00 1.53 O ATOM 284 CB ASN A 20 -1.875 -10.297 3.510 1.00 1.61 C ATOM 285 CG ASN A 20 -1.816 -9.495 4.794 1.00 1.93 C ATOM 286 OD1 ASN A 20 -0.845 -8.595 4.883 1.00 2.53 O flip ATOM 287 ND2 ASN A 20 -2.638 -9.676 5.691 1.00 2.02 N flip ATOM 0 H ASN A 20 -2.052 -10.249 0.522 1.00 1.29 H new ATOM 0 HA ASN A 20 -3.668 -9.373 2.771 1.00 1.36 H new ATOM 0 HB2 ASN A 20 -2.336 -11.264 3.709 1.00 1.61 H new ATOM 0 HB3 ASN A 20 -0.862 -10.493 3.160 1.00 1.61 H new ATOM 0 HD21 ASN A 20 -3.368 -10.379 5.579 1.00 2.02 H new ATOM 0 HD22 ASN A 20 -2.590 -9.123 6.546 1.00 2.02 H new ATOM 294 N ASP A 21 -0.935 -8.308 1.270 1.00 1.13 N ATOM 295 CA ASP A 21 -0.208 -7.109 0.865 1.00 1.25 C ATOM 296 C ASP A 21 -1.153 -6.103 0.227 1.00 1.18 C ATOM 297 O ASP A 21 -1.023 -4.897 0.427 1.00 1.35 O ATOM 298 CB ASP A 21 0.904 -7.473 -0.115 1.00 1.55 C ATOM 299 CG ASP A 21 0.391 -8.288 -1.283 1.00 2.32 C ATOM 300 OD1 ASP A 21 0.134 -9.496 -1.099 1.00 2.65 O ATOM 301 OD2 ASP A 21 0.246 -7.717 -2.385 1.00 2.98 O ATOM 0 H ASP A 21 -0.567 -9.175 0.880 1.00 1.13 H new ATOM 0 HA ASP A 21 0.235 -6.658 1.753 1.00 1.25 H new ATOM 0 HB2 ASP A 21 1.371 -6.561 -0.487 1.00 1.55 H new ATOM 0 HB3 ASP A 21 1.677 -8.036 0.408 1.00 1.55 H new ATOM 306 N ASP A 22 -2.109 -6.612 -0.542 1.00 1.15 N ATOM 307 CA ASP A 22 -3.088 -5.764 -1.203 1.00 1.37 C ATOM 308 C ASP A 22 -4.160 -5.319 -0.215 1.00 1.28 C ATOM 309 O ASP A 22 -5.257 -4.926 -0.610 1.00 1.60 O ATOM 310 CB ASP A 22 -3.727 -6.517 -2.370 1.00 1.75 C ATOM 311 CG ASP A 22 -2.837 -6.550 -3.596 1.00 2.48 C ATOM 312 OD1 ASP A 22 -2.938 -5.625 -4.429 1.00 3.05 O ATOM 313 OD2 ASP A 22 -2.036 -7.501 -3.724 1.00 2.91 O ATOM 0 H ASP A 22 -2.225 -7.609 -0.722 1.00 1.15 H new ATOM 0 HA ASP A 22 -2.582 -4.878 -1.587 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -3.951 -7.538 -2.060 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -4.676 -6.046 -2.626 1.00 1.75 H new ATOM 318 N SER A 23 -3.832 -5.383 1.075 1.00 1.06 N ATOM 319 CA SER A 23 -4.768 -4.991 2.120 1.00 1.28 C ATOM 320 C SER A 23 -4.125 -4.024 3.111 1.00 1.19 C ATOM 321 O SER A 23 -4.733 -3.023 3.489 1.00 1.48 O ATOM 322 CB SER A 23 -5.280 -6.227 2.863 1.00 1.69 C ATOM 323 OG SER A 23 -6.287 -5.880 3.796 1.00 1.83 O ATOM 0 H SER A 23 -2.926 -5.702 1.418 1.00 1.06 H new ATOM 0 HA SER A 23 -5.605 -4.482 1.641 1.00 1.28 H new ATOM 0 HB2 SER A 23 -5.676 -6.947 2.147 1.00 1.69 H new ATOM 0 HB3 SER A 23 -4.453 -6.713 3.380 1.00 1.69 H new ATOM 0 HG SER A 23 -6.599 -6.687 4.256 1.00 1.83 H new ATOM 329 N TYR A 24 -2.896 -4.322 3.534 1.00 1.12 N ATOM 330 CA TYR A 24 -2.202 -3.468 4.491 1.00 1.37 C ATOM 331 C TYR A 24 -1.210 -2.531 3.799 1.00 1.32 C ATOM 332 O TYR A 24 -0.420 -1.854 4.458 1.00 1.59 O ATOM 333 CB TYR A 24 -1.496 -4.324 5.550 1.00 1.87 C ATOM 334 CG TYR A 24 -0.094 -4.767 5.182 1.00 1.89 C ATOM 335 CD1 TYR A 24 0.112 -5.742 4.213 1.00 2.33 C ATOM 336 CD2 TYR A 24 1.018 -4.203 5.791 1.00 2.07 C ATOM 337 CE1 TYR A 24 1.387 -6.144 3.865 1.00 2.56 C ATOM 338 CE2 TYR A 24 2.297 -4.599 5.445 1.00 2.53 C ATOM 339 CZ TYR A 24 2.480 -5.595 4.533 1.00 2.61 C ATOM 340 OH TYR A 24 3.748 -5.965 4.138 1.00 3.15 O ATOM 0 H TYR A 24 -2.367 -5.140 3.231 1.00 1.12 H new ATOM 0 HA TYR A 24 -2.947 -2.843 4.983 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -1.450 -3.759 6.481 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -2.102 -5.209 5.744 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -0.739 -6.193 3.724 1.00 2.33 H new ATOM 0 HD2 TYR A 24 0.883 -3.443 6.547 1.00 2.07 H new ATOM 0 HE1 TYR A 24 1.535 -6.875 3.084 1.00 2.56 H new ATOM 0 HE2 TYR A 24 3.152 -4.119 5.898 1.00 2.53 H new ATOM 0 HH TYR A 24 4.411 -5.503 4.692 1.00 3.15 H new ATOM 350 N PHE A 25 -1.264 -2.488 2.470 1.00 1.15 N ATOM 351 CA PHE A 25 -0.373 -1.625 1.697 1.00 1.31 C ATOM 352 C PHE A 25 -1.155 -0.800 0.679 1.00 1.30 C ATOM 353 O PHE A 25 -1.002 0.420 0.605 1.00 1.54 O ATOM 354 CB PHE A 25 0.693 -2.457 0.982 1.00 1.50 C ATOM 355 CG PHE A 25 2.089 -2.200 1.475 1.00 2.50 C ATOM 356 CD1 PHE A 25 2.681 -0.959 1.305 1.00 3.02 C ATOM 357 CD2 PHE A 25 2.808 -3.201 2.108 1.00 3.40 C ATOM 358 CE1 PHE A 25 3.966 -0.721 1.757 1.00 4.06 C ATOM 359 CE2 PHE A 25 4.093 -2.968 2.562 1.00 4.43 C ATOM 360 CZ PHE A 25 4.672 -1.727 2.386 1.00 4.66 C ATOM 0 H PHE A 25 -1.913 -3.038 1.907 1.00 1.15 H new ATOM 0 HA PHE A 25 0.115 -0.943 2.393 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.461 -3.515 1.108 1.00 1.50 H new ATOM 0 HB3 PHE A 25 0.650 -2.246 -0.087 1.00 1.50 H new ATOM 0 HD1 PHE A 25 2.133 -0.169 0.814 1.00 3.02 H new ATOM 0 HD2 PHE A 25 2.360 -4.174 2.248 1.00 3.40 H new ATOM 0 HE1 PHE A 25 4.417 0.251 1.618 1.00 4.06 H new ATOM 0 HE2 PHE A 25 4.643 -3.756 3.054 1.00 4.43 H new ATOM 0 HZ PHE A 25 5.676 -1.543 2.740 1.00 4.66 H new ATOM 370 N GLN A 26 -1.993 -1.471 -0.104 1.00 1.20 N ATOM 371 CA GLN A 26 -2.796 -0.800 -1.122 1.00 1.44 C ATOM 372 C GLN A 26 -4.245 -0.645 -0.667 1.00 1.38 C ATOM 373 O GLN A 26 -4.958 0.249 -1.125 1.00 1.69 O ATOM 374 CB GLN A 26 -2.738 -1.580 -2.436 1.00 1.78 C ATOM 375 CG GLN A 26 -1.346 -1.638 -3.044 1.00 2.32 C ATOM 376 CD GLN A 26 -1.295 -2.472 -4.309 1.00 2.63 C ATOM 377 OE1 GLN A 26 -1.059 -3.679 -4.261 1.00 2.84 O ATOM 378 NE2 GLN A 26 -1.517 -1.831 -5.450 1.00 3.30 N ATOM 0 H GLN A 26 -2.134 -2.480 -0.054 1.00 1.20 H new ATOM 0 HA GLN A 26 -2.382 0.196 -1.278 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -3.093 -2.596 -2.263 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -3.420 -1.122 -3.152 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -1.009 -0.626 -3.267 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -0.651 -2.051 -2.313 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -1.709 -0.829 -5.443 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -1.496 -2.340 -6.334 1.00 3.30 H new ATOM 387 N ARG A 27 -4.672 -1.523 0.237 1.00 1.20 N ATOM 388 CA ARG A 27 -6.035 -1.491 0.764 1.00 1.45 C ATOM 389 C ARG A 27 -7.066 -1.635 -0.352 1.00 1.35 C ATOM 390 O ARG A 27 -7.706 -0.662 -0.752 1.00 1.64 O ATOM 391 CB ARG A 27 -6.281 -0.194 1.540 1.00 2.15 C ATOM 392 CG ARG A 27 -5.372 -0.025 2.745 1.00 3.08 C ATOM 393 CD ARG A 27 -5.674 1.261 3.498 1.00 3.84 C ATOM 394 NE ARG A 27 -4.867 1.388 4.707 1.00 4.47 N ATOM 395 CZ ARG A 27 -5.206 2.146 5.745 1.00 5.31 C ATOM 396 NH1 ARG A 27 -6.339 2.835 5.726 1.00 5.62 N ATOM 397 NH2 ARG A 27 -4.413 2.212 6.806 1.00 6.11 N ATOM 0 H ARG A 27 -4.092 -2.268 0.622 1.00 1.20 H new ATOM 0 HA ARG A 27 -6.147 -2.337 1.442 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -6.142 0.653 0.869 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -7.319 -0.170 1.872 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -5.493 -0.876 3.415 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -4.332 -0.021 2.419 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -5.488 2.115 2.847 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -6.731 1.286 3.763 1.00 3.84 H new ATOM 0 HE ARG A 27 -3.993 0.865 4.759 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -6.953 2.784 4.913 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -6.596 3.416 6.524 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -3.542 1.681 6.826 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -4.674 2.794 7.602 1.00 6.11 H new