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 31:sc= 0.191 USER MOD Single : A 19 ASN : amide:sc= -0.308 X(o=-0.31,f=-0.25) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.104 F(o=-2.2!,f=-0.1) 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= -0.424 X(o=-0.42,f=-0.047) USER MOD ----------------------------------------------------------------- ATOM 179 N PHE A 13 4.149 1.298 -3.674 1.00 2.48 N ATOM 180 CA PHE A 13 3.777 -0.027 -4.161 1.00 2.60 C ATOM 181 C PHE A 13 4.796 -1.068 -3.718 1.00 2.06 C ATOM 182 O PHE A 13 6.000 -0.891 -3.901 1.00 2.38 O ATOM 183 CB PHE A 13 3.640 -0.036 -5.690 1.00 3.45 C ATOM 184 CG PHE A 13 4.840 0.493 -6.427 1.00 4.04 C ATOM 185 CD1 PHE A 13 5.911 -0.337 -6.717 1.00 4.66 C ATOM 186 CD2 PHE A 13 4.903 1.822 -6.819 1.00 4.44 C ATOM 187 CE1 PHE A 13 7.018 0.144 -7.388 1.00 5.49 C ATOM 188 CE2 PHE A 13 6.010 2.309 -7.490 1.00 5.33 C ATOM 189 CZ PHE A 13 7.050 1.469 -7.803 1.00 5.79 C ATOM 0 HA PHE A 13 2.808 -0.280 -3.730 1.00 2.60 H new ATOM 0 HB2 PHE A 13 3.449 -1.057 -6.019 1.00 3.45 H new ATOM 0 HB3 PHE A 13 2.768 0.557 -5.968 1.00 3.45 H new ATOM 0 HD1 PHE A 13 5.880 -1.373 -6.414 1.00 4.66 H new ATOM 0 HD2 PHE A 13 4.079 2.484 -6.598 1.00 4.44 H new ATOM 0 HE1 PHE A 13 7.855 -0.508 -7.589 1.00 5.49 H new ATOM 0 HE2 PHE A 13 6.056 3.352 -7.768 1.00 5.33 H new ATOM 0 HZ PHE A 13 7.891 1.838 -8.371 1.00 5.79 H new ATOM 199 N GLU A 14 4.304 -2.150 -3.125 1.00 2.04 N ATOM 200 CA GLU A 14 5.165 -3.221 -2.651 1.00 2.10 C ATOM 201 C GLU A 14 4.420 -4.552 -2.635 1.00 2.18 C ATOM 202 O GLU A 14 3.993 -5.023 -1.581 1.00 2.76 O ATOM 203 CB GLU A 14 5.691 -2.903 -1.250 1.00 2.40 C ATOM 204 CG GLU A 14 6.808 -1.873 -1.224 1.00 3.05 C ATOM 205 CD GLU A 14 8.055 -2.343 -1.949 1.00 3.61 C ATOM 206 OE1 GLU A 14 8.763 -3.218 -1.408 1.00 3.89 O ATOM 207 OE2 GLU A 14 8.323 -1.837 -3.059 1.00 4.14 O ATOM 0 H GLU A 14 3.309 -2.306 -2.962 1.00 2.04 H new ATOM 0 HA GLU A 14 6.008 -3.303 -3.337 1.00 2.10 H new ATOM 0 HB2 GLU A 14 4.865 -2.543 -0.637 1.00 2.40 H new ATOM 0 HB3 GLU A 14 6.050 -3.824 -0.791 1.00 2.40 H new ATOM 0 HG2 GLU A 14 6.455 -0.948 -1.680 1.00 3.05 H new ATOM 0 HG3 GLU A 14 7.060 -1.642 -0.189 1.00 3.05 H new ATOM 214 N SER A 15 4.258 -5.151 -3.811 1.00 2.07 N ATOM 215 CA SER A 15 3.569 -6.431 -3.921 1.00 2.41 C ATOM 216 C SER A 15 4.451 -7.563 -3.410 1.00 1.74 C ATOM 217 O SER A 15 5.598 -7.710 -3.834 1.00 1.50 O ATOM 218 CB SER A 15 3.164 -6.699 -5.371 1.00 3.26 C ATOM 219 OG SER A 15 4.299 -6.736 -6.219 1.00 3.94 O ATOM 0 H SER A 15 4.593 -4.772 -4.697 1.00 2.07 H new ATOM 0 HA SER A 15 2.670 -6.385 -3.307 1.00 2.41 H new ATOM 0 HB2 SER A 15 2.629 -7.646 -5.433 1.00 3.26 H new ATOM 0 HB3 SER A 15 2.478 -5.923 -5.710 1.00 3.26 H new ATOM 0 HG SER A 15 5.070 -7.075 -5.719 1.00 3.94 H new ATOM 225 N ILE A 16 3.909 -8.360 -2.498 1.00 1.74 N ATOM 226 CA ILE A 16 4.645 -9.479 -1.925 1.00 1.55 C ATOM 227 C ILE A 16 3.872 -10.781 -2.090 1.00 1.46 C ATOM 228 O ILE A 16 4.458 -11.863 -2.136 1.00 1.88 O ATOM 229 CB ILE A 16 4.921 -9.264 -0.425 1.00 1.91 C ATOM 230 CG1 ILE A 16 5.424 -7.845 -0.165 1.00 2.50 C ATOM 231 CG2 ILE A 16 5.928 -10.288 0.081 1.00 2.50 C ATOM 232 CD1 ILE A 16 5.476 -7.485 1.304 1.00 2.80 C ATOM 0 H ILE A 16 2.960 -8.252 -2.139 1.00 1.74 H new ATOM 0 HA ILE A 16 5.592 -9.539 -2.461 1.00 1.55 H new ATOM 0 HB ILE A 16 3.986 -9.399 0.118 1.00 1.91 H new ATOM 0 HG12 ILE A 16 6.420 -7.737 -0.593 1.00 2.50 H new ATOM 0 HG13 ILE A 16 4.776 -7.137 -0.682 1.00 2.50 H new ATOM 0 HG21 ILE A 16 6.113 -10.123 1.142 1.00 2.50 H new ATOM 0 HG22 ILE A 16 5.531 -11.292 -0.066 1.00 2.50 H new ATOM 0 HG23 ILE A 16 6.862 -10.183 -0.470 1.00 2.50 H new ATOM 0 HD11 ILE A 16 5.842 -6.464 1.416 1.00 2.80 H new ATOM 0 HD12 ILE A 16 4.477 -7.561 1.733 1.00 2.80 H new ATOM 0 HD13 ILE A 16 6.147 -8.170 1.823 1.00 2.80 H new ATOM 244 N ALA A 17 2.551 -10.666 -2.186 1.00 1.37 N ATOM 245 CA ALA A 17 1.695 -11.836 -2.324 1.00 1.86 C ATOM 246 C ALA A 17 0.301 -11.453 -2.821 1.00 1.46 C ATOM 247 O ALA A 17 0.153 -10.609 -3.705 1.00 1.81 O ATOM 248 CB ALA A 17 1.605 -12.556 -0.985 1.00 2.89 C ATOM 0 H ALA A 17 2.052 -9.776 -2.171 1.00 1.37 H new ATOM 0 HA ALA A 17 2.134 -12.502 -3.067 1.00 1.86 H new ATOM 0 HB1 ALA A 17 0.965 -13.432 -1.085 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.601 -12.868 -0.672 1.00 2.89 H new ATOM 0 HB3 ALA A 17 1.184 -11.883 -0.238 1.00 2.89 H new ATOM 254 N ASP A 18 -0.716 -12.090 -2.246 1.00 1.71 N ATOM 255 CA ASP A 18 -2.103 -11.834 -2.606 1.00 1.87 C ATOM 256 C ASP A 18 -2.957 -11.835 -1.346 1.00 1.91 C ATOM 257 O ASP A 18 -4.162 -12.087 -1.390 1.00 2.38 O ATOM 258 CB ASP A 18 -2.603 -12.897 -3.587 1.00 2.38 C ATOM 259 CG ASP A 18 -2.428 -14.305 -3.050 1.00 3.21 C ATOM 260 OD1 ASP A 18 -1.360 -14.904 -3.293 1.00 3.80 O ATOM 261 OD2 ASP A 18 -3.361 -14.807 -2.388 1.00 3.72 O ATOM 0 H ASP A 18 -0.600 -12.796 -1.519 1.00 1.71 H new ATOM 0 HA ASP A 18 -2.176 -10.861 -3.091 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -3.657 -12.722 -3.803 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -2.064 -12.801 -4.529 1.00 2.38 H new ATOM 266 N ASN A 19 -2.308 -11.540 -0.227 1.00 1.61 N ATOM 267 CA ASN A 19 -2.964 -11.508 1.070 1.00 1.80 C ATOM 268 C ASN A 19 -2.508 -10.282 1.847 1.00 1.58 C ATOM 269 O ASN A 19 -3.247 -9.744 2.671 1.00 1.87 O ATOM 270 CB ASN A 19 -2.630 -12.774 1.861 1.00 2.11 C ATOM 271 CG ASN A 19 -1.227 -12.737 2.440 1.00 1.90 C ATOM 272 OD1 ASN A 19 -1.035 -12.397 3.607 1.00 2.18 O ATOM 273 ND2 ASN A 19 -0.238 -13.078 1.621 1.00 2.02 N ATOM 0 H ASN A 19 -1.313 -11.317 -0.195 1.00 1.61 H new ATOM 0 HA ASN A 19 -4.042 -11.459 0.919 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -3.351 -12.896 2.669 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -2.730 -13.643 1.211 1.00 2.11 H new ATOM 0 HD21 ASN A 19 0.726 -13.064 1.953 1.00 2.02 H new ATOM 0 HD22 ASN A 19 -0.443 -13.354 0.661 1.00 2.02 H new ATOM 280 N ASN A 20 -1.278 -9.854 1.580 1.00 1.29 N ATOM 281 CA ASN A 20 -0.717 -8.684 2.241 1.00 1.36 C ATOM 282 C ASN A 20 -1.007 -7.434 1.423 1.00 1.25 C ATOM 283 O ASN A 20 -1.568 -6.464 1.930 1.00 1.53 O ATOM 284 CB ASN A 20 0.795 -8.833 2.430 1.00 1.61 C ATOM 285 CG ASN A 20 1.311 -8.029 3.610 1.00 1.93 C ATOM 286 OD1 ASN A 20 0.598 -6.964 3.956 1.00 2.53 O flip ATOM 287 ND2 ASN A 20 2.332 -8.368 4.207 1.00 2.02 N flip ATOM 0 H ASN A 20 -0.652 -10.301 0.910 1.00 1.29 H new ATOM 0 HA ASN A 20 -1.183 -8.594 3.222 1.00 1.36 H new ATOM 0 HB2 ASN A 20 1.039 -9.885 2.576 1.00 1.61 H new ATOM 0 HB3 ASN A 20 1.306 -8.511 1.523 1.00 1.61 H new ATOM 0 HD21 ASN A 20 2.848 -9.194 3.906 1.00 2.02 H new ATOM 0 HD22 ASN A 20 2.662 -7.823 5.003 1.00 2.02 H new ATOM 294 N ASP A 21 -0.624 -7.473 0.150 1.00 1.13 N ATOM 295 CA ASP A 21 -0.842 -6.350 -0.753 1.00 1.25 C ATOM 296 C ASP A 21 -2.325 -6.010 -0.837 1.00 1.18 C ATOM 297 O ASP A 21 -2.703 -4.961 -1.356 1.00 1.35 O ATOM 298 CB ASP A 21 -0.306 -6.682 -2.147 1.00 1.55 C ATOM 299 CG ASP A 21 -1.081 -7.803 -2.809 1.00 2.32 C ATOM 300 OD1 ASP A 21 -1.166 -8.898 -2.214 1.00 2.65 O ATOM 301 OD2 ASP A 21 -1.600 -7.588 -3.924 1.00 2.98 O ATOM 0 H ASP A 21 -0.160 -8.273 -0.279 1.00 1.13 H new ATOM 0 HA ASP A 21 -0.307 -5.485 -0.361 1.00 1.25 H new ATOM 0 HB2 ASP A 21 -0.353 -5.791 -2.774 1.00 1.55 H new ATOM 0 HB3 ASP A 21 0.744 -6.964 -2.072 1.00 1.55 H new ATOM 306 N ASP A 22 -3.162 -6.911 -0.331 1.00 1.15 N ATOM 307 CA ASP A 22 -4.606 -6.710 -0.339 1.00 1.37 C ATOM 308 C ASP A 22 -4.980 -5.373 0.305 1.00 1.28 C ATOM 309 O ASP A 22 -5.968 -4.744 -0.075 1.00 1.60 O ATOM 310 CB ASP A 22 -5.296 -7.859 0.399 1.00 1.75 C ATOM 311 CG ASP A 22 -5.374 -7.623 1.896 1.00 2.48 C ATOM 312 OD1 ASP A 22 -4.313 -7.401 2.518 1.00 2.91 O ATOM 313 OD2 ASP A 22 -6.493 -7.669 2.447 1.00 3.05 O ATOM 0 H ASP A 22 -2.863 -7.790 0.091 1.00 1.15 H new ATOM 0 HA ASP A 22 -4.943 -6.693 -1.376 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -6.303 -7.989 0.002 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -4.755 -8.786 0.208 1.00 1.75 H new ATOM 318 N SER A 23 -4.185 -4.950 1.286 1.00 1.06 N ATOM 319 CA SER A 23 -4.423 -3.698 1.987 1.00 1.28 C ATOM 320 C SER A 23 -3.120 -2.925 2.194 1.00 1.19 C ATOM 321 O SER A 23 -3.119 -1.699 2.274 1.00 1.48 O ATOM 322 CB SER A 23 -5.076 -3.980 3.336 1.00 1.69 C ATOM 323 OG SER A 23 -6.457 -4.265 3.186 1.00 1.83 O ATOM 0 H SER A 23 -3.366 -5.463 1.612 1.00 1.06 H new ATOM 0 HA SER A 23 -5.088 -3.086 1.378 1.00 1.28 H new ATOM 0 HB2 SER A 23 -4.578 -4.823 3.815 1.00 1.69 H new ATOM 0 HB3 SER A 23 -4.949 -3.119 3.992 1.00 1.69 H new ATOM 0 HG SER A 23 -6.851 -4.444 4.065 1.00 1.83 H new ATOM 329 N TYR A 24 -2.015 -3.656 2.289 1.00 1.12 N ATOM 330 CA TYR A 24 -0.704 -3.058 2.486 1.00 1.37 C ATOM 331 C TYR A 24 -0.250 -2.320 1.226 1.00 1.32 C ATOM 332 O TYR A 24 0.591 -1.422 1.285 1.00 1.59 O ATOM 333 CB TYR A 24 0.283 -4.162 2.878 1.00 1.87 C ATOM 334 CG TYR A 24 1.739 -3.832 2.659 1.00 1.89 C ATOM 335 CD1 TYR A 24 2.309 -2.743 3.297 1.00 2.07 C ATOM 336 CD2 TYR A 24 2.535 -4.593 1.813 1.00 2.33 C ATOM 337 CE1 TYR A 24 3.633 -2.415 3.102 1.00 2.53 C ATOM 338 CE2 TYR A 24 3.864 -4.274 1.613 1.00 2.56 C ATOM 339 CZ TYR A 24 4.426 -3.264 2.253 1.00 2.61 C ATOM 340 OH TYR A 24 5.731 -2.860 2.061 1.00 3.15 O ATOM 0 H TYR A 24 -2.004 -4.674 2.232 1.00 1.12 H new ATOM 0 HA TYR A 24 -0.749 -2.319 3.286 1.00 1.37 H new ATOM 0 HB2 TYR A 24 0.136 -4.401 3.931 1.00 1.87 H new ATOM 0 HB3 TYR A 24 0.042 -5.061 2.310 1.00 1.87 H new ATOM 0 HD1 TYR A 24 1.705 -2.140 3.959 1.00 2.07 H new ATOM 0 HD2 TYR A 24 2.109 -5.446 1.305 1.00 2.33 H new ATOM 0 HE1 TYR A 24 4.064 -1.544 3.574 1.00 2.53 H new ATOM 0 HE2 TYR A 24 4.453 -4.859 0.923 1.00 2.56 H new ATOM 0 HH TYR A 24 6.188 -3.498 1.474 1.00 3.15 H new ATOM 350 N PHE A 25 -0.825 -2.699 0.088 1.00 1.15 N ATOM 351 CA PHE A 25 -0.496 -2.071 -1.188 1.00 1.31 C ATOM 352 C PHE A 25 -1.748 -1.496 -1.837 1.00 1.30 C ATOM 353 O PHE A 25 -1.715 -0.416 -2.429 1.00 1.54 O ATOM 354 CB PHE A 25 0.168 -3.084 -2.125 1.00 1.50 C ATOM 355 CG PHE A 25 0.018 -2.764 -3.587 1.00 2.50 C ATOM 356 CD1 PHE A 25 0.623 -1.643 -4.132 1.00 3.02 C ATOM 357 CD2 PHE A 25 -0.728 -3.587 -4.415 1.00 3.40 C ATOM 358 CE1 PHE A 25 0.486 -1.349 -5.476 1.00 4.06 C ATOM 359 CE2 PHE A 25 -0.868 -3.299 -5.759 1.00 4.43 C ATOM 360 CZ PHE A 25 -0.260 -2.178 -6.290 1.00 4.66 C ATOM 0 H PHE A 25 -1.523 -3.440 0.024 1.00 1.15 H new ATOM 0 HA PHE A 25 0.204 -1.257 -1.001 1.00 1.31 H new ATOM 0 HB2 PHE A 25 1.230 -3.142 -1.885 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -0.257 -4.070 -1.935 1.00 1.50 H new ATOM 0 HD1 PHE A 25 1.208 -0.992 -3.500 1.00 3.02 H new ATOM 0 HD2 PHE A 25 -1.206 -4.464 -4.005 1.00 3.40 H new ATOM 0 HE1 PHE A 25 0.962 -0.472 -5.889 1.00 4.06 H new ATOM 0 HE2 PHE A 25 -1.452 -3.949 -6.393 1.00 4.43 H new ATOM 0 HZ PHE A 25 -0.368 -1.950 -7.340 1.00 4.66 H new ATOM 370 N GLN A 26 -2.850 -2.225 -1.721 1.00 1.20 N ATOM 371 CA GLN A 26 -4.112 -1.794 -2.297 1.00 1.44 C ATOM 372 C GLN A 26 -4.855 -0.870 -1.338 1.00 1.38 C ATOM 373 O GLN A 26 -5.475 0.107 -1.759 1.00 1.69 O ATOM 374 CB GLN A 26 -4.980 -3.004 -2.645 1.00 1.78 C ATOM 375 CG GLN A 26 -4.477 -3.789 -3.845 1.00 2.32 C ATOM 376 CD GLN A 26 -4.732 -3.074 -5.158 1.00 2.63 C ATOM 377 OE1 GLN A 26 -5.769 -3.268 -5.793 1.00 2.84 O ATOM 378 NE2 GLN A 26 -3.786 -2.240 -5.571 1.00 3.30 N ATOM 0 H GLN A 26 -2.893 -3.119 -1.232 1.00 1.20 H new ATOM 0 HA GLN A 26 -3.899 -1.241 -3.212 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -5.027 -3.667 -1.781 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -5.997 -2.666 -2.843 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -3.407 -3.968 -3.735 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -4.963 -4.764 -3.866 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -2.942 -2.109 -5.013 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -3.903 -1.730 -6.446 1.00 3.30 H new ATOM 387 N ARG A 27 -4.789 -1.190 -0.047 1.00 1.20 N ATOM 388 CA ARG A 27 -5.444 -0.389 0.985 1.00 1.45 C ATOM 389 C ARG A 27 -6.955 -0.342 0.778 1.00 1.35 C ATOM 390 O ARG A 27 -7.467 0.520 0.061 1.00 1.64 O ATOM 391 CB ARG A 27 -4.876 1.030 0.997 1.00 2.15 C ATOM 392 CG ARG A 27 -3.363 1.080 1.115 1.00 3.08 C ATOM 393 CD ARG A 27 -2.852 2.512 1.101 1.00 3.84 C ATOM 394 NE ARG A 27 -3.213 3.235 2.317 1.00 4.47 N ATOM 395 CZ ARG A 27 -3.322 4.559 2.384 1.00 5.31 C ATOM 396 NH1 ARG A 27 -3.110 5.302 1.306 1.00 5.62 N ATOM 397 NH2 ARG A 27 -3.645 5.142 3.531 1.00 6.11 N ATOM 0 H ARG A 27 -4.286 -2.002 0.310 1.00 1.20 H new ATOM 0 HA ARG A 27 -5.247 -0.863 1.947 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -5.177 1.540 0.082 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -5.315 1.581 1.829 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -3.052 0.590 2.038 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -2.914 0.524 0.292 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -1.768 2.509 0.990 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -3.259 3.034 0.235 1.00 3.84 H new ATOM 0 HE ARG A 27 -3.392 2.694 3.163 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -2.862 4.858 0.421 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -3.195 6.317 1.361 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -3.810 4.575 4.363 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -3.728 6.157 3.581 1.00 6.11 H new