USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=6 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 :FLIP amide:sc= -0.164 F(o=-5.2!,f=-0.16) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.554 F(o=-2.2!,f=-0.55) 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 :FLIP amide:sc= -0.469 F(o=-1.4!,f=-0.47) USER MOD ----------------------------------------------------------------- ATOM 179 N PHE A 13 0.912 1.458 -3.374 1.00 2.48 N ATOM 180 CA PHE A 13 1.517 0.787 -4.520 1.00 2.60 C ATOM 181 C PHE A 13 2.567 -0.217 -4.056 1.00 2.06 C ATOM 182 O PHE A 13 2.514 -0.698 -2.924 1.00 2.38 O ATOM 183 CB PHE A 13 2.139 1.801 -5.488 1.00 3.45 C ATOM 184 CG PHE A 13 3.136 2.732 -4.855 1.00 4.04 C ATOM 185 CD1 PHE A 13 4.452 2.338 -4.672 1.00 4.66 C ATOM 186 CD2 PHE A 13 2.758 4.000 -4.436 1.00 4.44 C ATOM 187 CE1 PHE A 13 5.369 3.189 -4.086 1.00 5.49 C ATOM 188 CE2 PHE A 13 3.673 4.854 -3.850 1.00 5.33 C ATOM 189 CZ PHE A 13 4.979 4.464 -3.696 1.00 5.79 C ATOM 0 HA PHE A 13 0.730 0.251 -5.051 1.00 2.60 H new ATOM 0 HB2 PHE A 13 2.629 1.259 -6.297 1.00 3.45 H new ATOM 0 HB3 PHE A 13 1.341 2.393 -5.937 1.00 3.45 H new ATOM 0 HD1 PHE A 13 4.764 1.355 -4.991 1.00 4.66 H new ATOM 0 HD2 PHE A 13 1.736 4.323 -4.570 1.00 4.44 H new ATOM 0 HE1 PHE A 13 6.387 2.864 -3.931 1.00 5.49 H new ATOM 0 HE2 PHE A 13 3.359 5.831 -3.513 1.00 5.33 H new ATOM 0 HZ PHE A 13 5.702 5.146 -3.273 1.00 5.79 H new ATOM 199 N GLU A 14 3.515 -0.533 -4.933 1.00 2.04 N ATOM 200 CA GLU A 14 4.573 -1.480 -4.604 1.00 2.10 C ATOM 201 C GLU A 14 3.974 -2.833 -4.231 1.00 2.18 C ATOM 202 O GLU A 14 4.265 -3.389 -3.172 1.00 2.76 O ATOM 203 CB GLU A 14 5.428 -0.934 -3.457 1.00 2.40 C ATOM 204 CG GLU A 14 6.690 -1.738 -3.195 1.00 3.05 C ATOM 205 CD GLU A 14 7.522 -1.169 -2.062 1.00 3.61 C ATOM 206 OE1 GLU A 14 7.122 -1.336 -0.890 1.00 4.14 O ATOM 207 OE2 GLU A 14 8.573 -0.556 -2.345 1.00 3.89 O ATOM 0 H GLU A 14 3.572 -0.147 -5.876 1.00 2.04 H new ATOM 0 HA GLU A 14 5.210 -1.616 -5.478 1.00 2.10 H new ATOM 0 HB2 GLU A 14 5.705 0.096 -3.681 1.00 2.40 H new ATOM 0 HB3 GLU A 14 4.827 -0.912 -2.548 1.00 2.40 H new ATOM 0 HG2 GLU A 14 6.418 -2.767 -2.959 1.00 3.05 H new ATOM 0 HG3 GLU A 14 7.292 -1.768 -4.103 1.00 3.05 H new ATOM 214 N SER A 15 3.125 -3.352 -5.112 1.00 2.07 N ATOM 215 CA SER A 15 2.477 -4.638 -4.887 1.00 2.41 C ATOM 216 C SER A 15 3.502 -5.762 -4.808 1.00 1.74 C ATOM 217 O SER A 15 4.585 -5.673 -5.388 1.00 1.50 O ATOM 218 CB SER A 15 1.475 -4.927 -6.006 1.00 3.26 C ATOM 219 OG SER A 15 2.097 -4.870 -7.278 1.00 3.94 O ATOM 0 H SER A 15 2.870 -2.900 -5.990 1.00 2.07 H new ATOM 0 HA SER A 15 1.949 -4.587 -3.935 1.00 2.41 H new ATOM 0 HB2 SER A 15 1.034 -5.913 -5.858 1.00 3.26 H new ATOM 0 HB3 SER A 15 0.660 -4.204 -5.964 1.00 3.26 H new ATOM 0 HG SER A 15 1.435 -5.060 -7.975 1.00 3.94 H new ATOM 225 N ILE A 16 3.151 -6.821 -4.085 1.00 1.74 N ATOM 226 CA ILE A 16 4.033 -7.970 -3.925 1.00 1.55 C ATOM 227 C ILE A 16 3.489 -9.177 -4.684 1.00 1.46 C ATOM 228 O ILE A 16 4.230 -9.867 -5.384 1.00 1.88 O ATOM 229 CB ILE A 16 4.206 -8.346 -2.439 1.00 1.91 C ATOM 230 CG1 ILE A 16 4.795 -7.170 -1.654 1.00 2.50 C ATOM 231 CG2 ILE A 16 5.089 -9.580 -2.300 1.00 2.50 C ATOM 232 CD1 ILE A 16 4.840 -7.401 -0.158 1.00 2.80 C ATOM 0 H ILE A 16 2.258 -6.906 -3.599 1.00 1.74 H new ATOM 0 HA ILE A 16 5.004 -7.689 -4.332 1.00 1.55 H new ATOM 0 HB ILE A 16 3.225 -8.578 -2.025 1.00 1.91 H new ATOM 0 HG12 ILE A 16 5.805 -6.974 -2.013 1.00 2.50 H new ATOM 0 HG13 ILE A 16 4.205 -6.276 -1.858 1.00 2.50 H new ATOM 0 HG21 ILE A 16 5.200 -9.831 -1.245 1.00 2.50 H new ATOM 0 HG22 ILE A 16 4.630 -10.417 -2.826 1.00 2.50 H new ATOM 0 HG23 ILE A 16 6.070 -9.376 -2.730 1.00 2.50 H new ATOM 0 HD11 ILE A 16 5.269 -6.527 0.332 1.00 2.80 H new ATOM 0 HD12 ILE A 16 3.829 -7.567 0.215 1.00 2.80 H new ATOM 0 HD13 ILE A 16 5.454 -8.275 0.057 1.00 2.80 H new ATOM 244 N ALA A 17 2.190 -9.425 -4.539 1.00 1.37 N ATOM 245 CA ALA A 17 1.546 -10.544 -5.214 1.00 1.86 C ATOM 246 C ALA A 17 0.090 -10.217 -5.545 1.00 1.46 C ATOM 247 O ALA A 17 -0.186 -9.538 -6.535 1.00 1.81 O ATOM 248 CB ALA A 17 1.642 -11.804 -4.364 1.00 2.89 C ATOM 0 H ALA A 17 1.564 -8.865 -3.960 1.00 1.37 H new ATOM 0 HA ALA A 17 2.068 -10.725 -6.154 1.00 1.86 H new ATOM 0 HB1 ALA A 17 1.156 -12.631 -4.882 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.690 -12.049 -4.193 1.00 2.89 H new ATOM 0 HB3 ALA A 17 1.148 -11.636 -3.407 1.00 2.89 H new ATOM 254 N ASP A 18 -0.836 -10.694 -4.712 1.00 1.71 N ATOM 255 CA ASP A 18 -2.260 -10.448 -4.923 1.00 1.87 C ATOM 256 C ASP A 18 -3.093 -11.084 -3.813 1.00 1.91 C ATOM 257 O ASP A 18 -4.282 -11.352 -3.992 1.00 2.38 O ATOM 258 CB ASP A 18 -2.705 -10.997 -6.282 1.00 2.38 C ATOM 259 CG ASP A 18 -2.419 -12.478 -6.431 1.00 3.21 C ATOM 260 OD1 ASP A 18 -3.287 -13.290 -6.048 1.00 3.72 O ATOM 261 OD2 ASP A 18 -1.328 -12.826 -6.929 1.00 3.80 O ATOM 0 H ASP A 18 -0.624 -11.253 -3.885 1.00 1.71 H new ATOM 0 HA ASP A 18 -2.419 -9.370 -4.905 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -3.773 -10.822 -6.409 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -2.196 -10.450 -7.076 1.00 2.38 H new ATOM 266 N ASN A 19 -2.464 -11.313 -2.665 1.00 1.61 N ATOM 267 CA ASN A 19 -3.148 -11.921 -1.528 1.00 1.80 C ATOM 268 C ASN A 19 -2.928 -11.106 -0.257 1.00 1.58 C ATOM 269 O ASN A 19 -3.683 -11.232 0.709 1.00 1.87 O ATOM 270 CB ASN A 19 -2.662 -13.358 -1.319 1.00 2.11 C ATOM 271 CG ASN A 19 -1.245 -13.429 -0.776 1.00 1.90 C ATOM 272 OD1 ASN A 19 -0.396 -12.497 -1.195 1.00 2.18 O flip ATOM 273 ND2 ASN A 19 -0.914 -14.320 0.006 1.00 2.02 N flip ATOM 0 H ASN A 19 -1.484 -11.087 -2.497 1.00 1.61 H new ATOM 0 HA ASN A 19 -4.216 -11.935 -1.747 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -3.336 -13.868 -0.630 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -2.710 -13.894 -2.267 1.00 2.11 H new ATOM 0 HD21 ASN A 19 -1.597 -15.017 0.303 1.00 2.02 H new ATOM 0 HD22 ASN A 19 0.043 -14.361 0.357 1.00 2.02 H new ATOM 280 N ASN A 20 -1.893 -10.272 -0.260 1.00 1.29 N ATOM 281 CA ASN A 20 -1.578 -9.439 0.897 1.00 1.36 C ATOM 282 C ASN A 20 -1.676 -7.956 0.551 1.00 1.25 C ATOM 283 O ASN A 20 -2.506 -7.238 1.104 1.00 1.53 O ATOM 284 CB ASN A 20 -0.172 -9.749 1.410 1.00 1.61 C ATOM 285 CG ASN A 20 0.198 -8.886 2.600 1.00 1.93 C ATOM 286 OD1 ASN A 20 0.491 -7.620 2.337 1.00 2.53 O flip ATOM 287 ND2 ASN A 20 0.204 -9.349 3.740 1.00 2.02 N flip ATOM 0 H ASN A 20 -1.258 -10.155 -1.050 1.00 1.29 H new ATOM 0 HA ASN A 20 -2.307 -9.665 1.675 1.00 1.36 H new ATOM 0 HB2 ASN A 20 -0.112 -10.800 1.691 1.00 1.61 H new ATOM 0 HB3 ASN A 20 0.550 -9.591 0.609 1.00 1.61 H new ATOM 0 HD21 ASN A 20 -0.029 -10.330 3.893 1.00 2.02 H new ATOM 0 HD22 ASN A 20 0.442 -8.752 4.532 1.00 2.02 H new ATOM 294 N ASP A 21 -0.810 -7.507 -0.351 1.00 1.13 N ATOM 295 CA ASP A 21 -0.794 -6.110 -0.777 1.00 1.25 C ATOM 296 C ASP A 21 -2.190 -5.663 -1.185 1.00 1.18 C ATOM 297 O ASP A 21 -2.588 -4.526 -0.941 1.00 1.35 O ATOM 298 CB ASP A 21 0.182 -5.919 -1.941 1.00 1.55 C ATOM 299 CG ASP A 21 -0.241 -6.683 -3.181 1.00 2.32 C ATOM 300 OD1 ASP A 21 -0.084 -7.922 -3.197 1.00 2.65 O ATOM 301 OD2 ASP A 21 -0.728 -6.041 -4.135 1.00 2.98 O ATOM 0 H ASP A 21 -0.107 -8.092 -0.803 1.00 1.13 H new ATOM 0 HA ASP A 21 -0.463 -5.498 0.062 1.00 1.25 H new ATOM 0 HB2 ASP A 21 0.256 -4.858 -2.179 1.00 1.55 H new ATOM 0 HB3 ASP A 21 1.176 -6.248 -1.636 1.00 1.55 H new ATOM 306 N ASP A 22 -2.933 -6.570 -1.805 1.00 1.15 N ATOM 307 CA ASP A 22 -4.292 -6.282 -2.229 1.00 1.37 C ATOM 308 C ASP A 22 -5.255 -6.488 -1.067 1.00 1.28 C ATOM 309 O ASP A 22 -6.417 -6.844 -1.266 1.00 1.60 O ATOM 310 CB ASP A 22 -4.675 -7.188 -3.398 1.00 1.75 C ATOM 311 CG ASP A 22 -4.042 -6.751 -4.703 1.00 2.48 C ATOM 312 OD1 ASP A 22 -2.908 -7.186 -4.989 1.00 2.91 O ATOM 313 OD2 ASP A 22 -4.682 -5.973 -5.444 1.00 3.05 O ATOM 0 H ASP A 22 -2.614 -7.514 -2.025 1.00 1.15 H new ATOM 0 HA ASP A 22 -4.351 -5.243 -2.554 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -4.371 -8.211 -3.175 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -5.759 -7.194 -3.508 1.00 1.75 H new ATOM 318 N SER A 23 -4.764 -6.261 0.150 1.00 1.06 N ATOM 319 CA SER A 23 -5.583 -6.434 1.342 1.00 1.28 C ATOM 320 C SER A 23 -5.300 -5.354 2.383 1.00 1.19 C ATOM 321 O SER A 23 -6.228 -4.792 2.965 1.00 1.48 O ATOM 322 CB SER A 23 -5.339 -7.814 1.953 1.00 1.69 C ATOM 323 OG SER A 23 -6.272 -8.088 2.982 1.00 1.83 O ATOM 0 H SER A 23 -3.807 -5.958 0.333 1.00 1.06 H new ATOM 0 HA SER A 23 -6.626 -6.346 1.039 1.00 1.28 H new ATOM 0 HB2 SER A 23 -5.413 -8.577 1.178 1.00 1.69 H new ATOM 0 HB3 SER A 23 -4.326 -7.864 2.353 1.00 1.69 H new ATOM 0 HG SER A 23 -6.096 -8.977 3.355 1.00 1.83 H new ATOM 329 N TYR A 24 -4.021 -5.063 2.624 1.00 1.12 N ATOM 330 CA TYR A 24 -3.653 -4.063 3.618 1.00 1.37 C ATOM 331 C TYR A 24 -2.925 -2.865 3.002 1.00 1.32 C ATOM 332 O TYR A 24 -2.700 -1.860 3.677 1.00 1.59 O ATOM 333 CB TYR A 24 -2.786 -4.711 4.704 1.00 1.87 C ATOM 334 CG TYR A 24 -1.311 -4.377 4.612 1.00 1.89 C ATOM 335 CD1 TYR A 24 -0.495 -4.999 3.673 1.00 2.33 C ATOM 336 CD2 TYR A 24 -0.735 -3.443 5.463 1.00 2.07 C ATOM 337 CE1 TYR A 24 0.851 -4.698 3.586 1.00 2.56 C ATOM 338 CE2 TYR A 24 0.610 -3.136 5.383 1.00 2.53 C ATOM 339 CZ TYR A 24 1.396 -3.759 4.443 1.00 2.61 C ATOM 340 OH TYR A 24 2.738 -3.464 4.360 1.00 3.15 O ATOM 0 H TYR A 24 -3.233 -5.502 2.149 1.00 1.12 H new ATOM 0 HA TYR A 24 -4.574 -3.681 4.058 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -3.156 -4.399 5.681 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -2.905 -5.793 4.649 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -0.920 -5.729 3.001 1.00 2.33 H new ATOM 0 HD2 TYR A 24 -1.349 -2.948 6.201 1.00 2.07 H new ATOM 0 HE1 TYR A 24 1.473 -5.192 2.854 1.00 2.56 H new ATOM 0 HE2 TYR A 24 1.042 -2.410 6.056 1.00 2.53 H new ATOM 0 HH TYR A 24 2.966 -2.785 5.029 1.00 3.15 H new ATOM 350 N PHE A 25 -2.567 -2.962 1.725 1.00 1.15 N ATOM 351 CA PHE A 25 -1.846 -1.877 1.063 1.00 1.31 C ATOM 352 C PHE A 25 -2.796 -0.917 0.355 1.00 1.30 C ATOM 353 O PHE A 25 -2.534 0.285 0.284 1.00 1.54 O ATOM 354 CB PHE A 25 -0.836 -2.441 0.063 1.00 1.50 C ATOM 355 CG PHE A 25 0.552 -1.892 0.235 1.00 2.50 C ATOM 356 CD1 PHE A 25 0.821 -0.561 -0.039 1.00 3.02 C ATOM 357 CD2 PHE A 25 1.586 -2.704 0.670 1.00 3.40 C ATOM 358 CE1 PHE A 25 2.095 -0.049 0.119 1.00 4.06 C ATOM 359 CE2 PHE A 25 2.862 -2.200 0.831 1.00 4.43 C ATOM 360 CZ PHE A 25 3.121 -0.880 0.553 1.00 4.66 C ATOM 0 H PHE A 25 -2.761 -3.770 1.133 1.00 1.15 H new ATOM 0 HA PHE A 25 -1.317 -1.318 1.835 1.00 1.31 H new ATOM 0 HB2 PHE A 25 -0.804 -3.526 0.165 1.00 1.50 H new ATOM 0 HB3 PHE A 25 -1.180 -2.226 -0.949 1.00 1.50 H new ATOM 0 HD1 PHE A 25 0.025 0.085 -0.380 1.00 3.02 H new ATOM 0 HD2 PHE A 25 1.392 -3.744 0.886 1.00 3.40 H new ATOM 0 HE1 PHE A 25 2.292 0.991 -0.094 1.00 4.06 H new ATOM 0 HE2 PHE A 25 3.657 -2.845 1.176 1.00 4.43 H new ATOM 0 HZ PHE A 25 4.121 -0.488 0.672 1.00 4.66 H new ATOM 370 N GLN A 26 -3.896 -1.446 -0.173 1.00 1.20 N ATOM 371 CA GLN A 26 -4.870 -0.617 -0.877 1.00 1.44 C ATOM 372 C GLN A 26 -6.303 -0.936 -0.456 1.00 1.38 C ATOM 373 O GLN A 26 -7.221 -0.165 -0.732 1.00 1.69 O ATOM 374 CB GLN A 26 -4.720 -0.794 -2.388 1.00 1.78 C ATOM 375 CG GLN A 26 -4.763 -2.243 -2.843 1.00 2.32 C ATOM 376 CD GLN A 26 -4.543 -2.388 -4.337 1.00 2.63 C ATOM 377 OE1 GLN A 26 -3.757 -1.481 -4.908 1.00 2.84 O flip ATOM 378 NE2 GLN A 26 -5.070 -3.303 -4.969 1.00 3.30 N flip ATOM 0 H GLN A 26 -4.134 -2.437 -0.128 1.00 1.20 H new ATOM 0 HA GLN A 26 -4.669 0.420 -0.609 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -5.515 -0.242 -2.890 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -3.775 -0.351 -2.704 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -4.001 -2.811 -2.310 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -5.727 -2.676 -2.577 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -5.666 -3.977 -4.489 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -4.910 -3.387 -5.973 1.00 3.30 H new ATOM 387 N ARG A 27 -6.493 -2.071 0.211 1.00 1.20 N ATOM 388 CA ARG A 27 -7.822 -2.472 0.661 1.00 1.45 C ATOM 389 C ARG A 27 -8.052 -2.053 2.107 1.00 1.35 C ATOM 390 O ARG A 27 -8.107 -2.888 3.009 1.00 1.64 O ATOM 391 CB ARG A 27 -8.007 -3.982 0.515 1.00 2.15 C ATOM 392 CG ARG A 27 -8.277 -4.430 -0.912 1.00 3.08 C ATOM 393 CD ARG A 27 -9.632 -3.943 -1.402 1.00 3.84 C ATOM 394 NE ARG A 27 -9.908 -4.376 -2.769 1.00 4.47 N ATOM 395 CZ ARG A 27 -11.088 -4.222 -3.365 1.00 5.31 C ATOM 396 NH1 ARG A 27 -12.095 -3.653 -2.715 1.00 5.62 N ATOM 397 NH2 ARG A 27 -11.258 -4.640 -4.613 1.00 6.11 N ATOM 0 H ARG A 27 -5.748 -2.726 0.451 1.00 1.20 H new ATOM 0 HA ARG A 27 -8.557 -1.968 0.033 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -7.112 -4.486 0.881 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -8.834 -4.301 1.149 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -7.494 -4.050 -1.568 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -8.239 -5.518 -0.966 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -10.413 -4.316 -0.739 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -9.665 -2.855 -1.353 1.00 3.84 H new ATOM 0 HE ARG A 27 -9.156 -4.820 -3.295 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -11.966 -3.332 -1.755 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -12.998 -3.537 -3.175 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -10.485 -5.078 -5.114 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -12.162 -4.523 -5.071 1.00 6.11 H new