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 Set 1.1: A 20 ASN : amide:sc= -4.74! K(o=-4.4!,f=-1.8) USER MOD Set 1.2: A 24 TYR OH : rot 3:sc= 0.344 USER MOD Single : A 15 SER OG : rot 19:sc= 1.48 USER MOD Single : A 19 ASN : amide:sc= -0.0797 X(o=-0.08,f=-0.0024) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -3.54 K(o=-3.5,f=-1) USER MOD ----------------------------------------------------------------- ATOM 179 N PHE A 13 3.336 0.731 -0.907 1.00 2.48 N ATOM 180 CA PHE A 13 2.755 -0.298 -1.760 1.00 2.60 C ATOM 181 C PHE A 13 3.824 -0.961 -2.620 1.00 2.06 C ATOM 182 O PHE A 13 4.752 -0.305 -3.094 1.00 2.38 O ATOM 183 CB PHE A 13 1.659 0.298 -2.650 1.00 3.45 C ATOM 184 CG PHE A 13 2.144 1.394 -3.558 1.00 4.04 C ATOM 185 CD1 PHE A 13 2.209 2.703 -3.110 1.00 4.66 C ATOM 186 CD2 PHE A 13 2.532 1.114 -4.859 1.00 4.44 C ATOM 187 CE1 PHE A 13 2.652 3.714 -3.941 1.00 5.49 C ATOM 188 CE2 PHE A 13 2.975 2.122 -5.696 1.00 5.33 C ATOM 189 CZ PHE A 13 3.035 3.422 -5.236 1.00 5.79 C ATOM 0 HA PHE A 13 2.312 -1.057 -1.116 1.00 2.60 H new ATOM 0 HB2 PHE A 13 1.224 -0.497 -3.256 1.00 3.45 H new ATOM 0 HB3 PHE A 13 0.863 0.689 -2.017 1.00 3.45 H new ATOM 0 HD1 PHE A 13 1.910 2.936 -2.099 1.00 4.66 H new ATOM 0 HD2 PHE A 13 2.488 0.098 -5.223 1.00 4.44 H new ATOM 0 HE1 PHE A 13 2.699 4.730 -3.579 1.00 5.49 H new ATOM 0 HE2 PHE A 13 3.274 1.892 -6.708 1.00 5.33 H new ATOM 0 HZ PHE A 13 3.381 4.210 -5.888 1.00 5.79 H new ATOM 199 N GLU A 14 3.687 -2.268 -2.815 1.00 2.04 N ATOM 200 CA GLU A 14 4.634 -3.029 -3.612 1.00 2.10 C ATOM 201 C GLU A 14 4.011 -4.350 -4.054 1.00 2.18 C ATOM 202 O GLU A 14 4.477 -4.981 -5.003 1.00 2.76 O ATOM 203 CB GLU A 14 5.913 -3.285 -2.813 1.00 2.40 C ATOM 204 CG GLU A 14 6.977 -4.029 -3.597 1.00 3.05 C ATOM 205 CD GLU A 14 8.236 -4.276 -2.789 1.00 3.61 C ATOM 206 OE1 GLU A 14 8.282 -5.286 -2.056 1.00 3.89 O ATOM 207 OE2 GLU A 14 9.175 -3.458 -2.888 1.00 4.14 O ATOM 0 H GLU A 14 2.923 -2.823 -2.428 1.00 2.04 H new ATOM 0 HA GLU A 14 4.888 -2.450 -4.500 1.00 2.10 H new ATOM 0 HB2 GLU A 14 6.320 -2.331 -2.478 1.00 2.40 H new ATOM 0 HB3 GLU A 14 5.665 -3.857 -1.919 1.00 2.40 H new ATOM 0 HG2 GLU A 14 6.573 -4.984 -3.933 1.00 3.05 H new ATOM 0 HG3 GLU A 14 7.230 -3.458 -4.490 1.00 3.05 H new ATOM 214 N SER A 15 2.953 -4.753 -3.352 1.00 2.07 N ATOM 215 CA SER A 15 2.238 -5.993 -3.651 1.00 2.41 C ATOM 216 C SER A 15 3.196 -7.172 -3.789 1.00 1.74 C ATOM 217 O SER A 15 3.716 -7.443 -4.873 1.00 1.50 O ATOM 218 CB SER A 15 1.402 -5.842 -4.925 1.00 3.26 C ATOM 219 OG SER A 15 2.220 -5.595 -6.054 1.00 3.94 O ATOM 0 H SER A 15 2.569 -4.232 -2.564 1.00 2.07 H new ATOM 0 HA SER A 15 1.571 -6.196 -2.813 1.00 2.41 H new ATOM 0 HB2 SER A 15 0.818 -6.748 -5.088 1.00 3.26 H new ATOM 0 HB3 SER A 15 0.693 -5.023 -4.802 1.00 3.26 H new ATOM 0 HG SER A 15 3.140 -5.870 -5.858 1.00 3.94 H new ATOM 225 N ILE A 16 3.425 -7.870 -2.683 1.00 1.74 N ATOM 226 CA ILE A 16 4.312 -9.023 -2.678 1.00 1.55 C ATOM 227 C ILE A 16 3.632 -10.225 -3.322 1.00 1.46 C ATOM 228 O ILE A 16 4.285 -11.061 -3.949 1.00 1.88 O ATOM 229 CB ILE A 16 4.745 -9.393 -1.246 1.00 1.91 C ATOM 230 CG1 ILE A 16 5.369 -8.181 -0.554 1.00 2.50 C ATOM 231 CG2 ILE A 16 5.720 -10.562 -1.270 1.00 2.50 C ATOM 232 CD1 ILE A 16 5.660 -8.402 0.916 1.00 2.80 C ATOM 0 H ILE A 16 3.007 -7.656 -1.778 1.00 1.74 H new ATOM 0 HA ILE A 16 5.198 -8.753 -3.253 1.00 1.55 H new ATOM 0 HB ILE A 16 3.864 -9.697 -0.681 1.00 1.91 H new ATOM 0 HG12 ILE A 16 6.297 -7.920 -1.064 1.00 2.50 H new ATOM 0 HG13 ILE A 16 4.698 -7.329 -0.658 1.00 2.50 H new ATOM 0 HG21 ILE A 16 6.016 -10.810 -0.251 1.00 2.50 H new ATOM 0 HG22 ILE A 16 5.240 -11.426 -1.729 1.00 2.50 H new ATOM 0 HG23 ILE A 16 6.603 -10.288 -1.847 1.00 2.50 H new ATOM 0 HD11 ILE A 16 6.101 -7.500 1.339 1.00 2.80 H new ATOM 0 HD12 ILE A 16 4.732 -8.632 1.440 1.00 2.80 H new ATOM 0 HD13 ILE A 16 6.356 -9.233 1.028 1.00 2.80 H new ATOM 244 N ALA A 17 2.315 -10.303 -3.164 1.00 1.37 N ATOM 245 CA ALA A 17 1.539 -11.397 -3.729 1.00 1.86 C ATOM 246 C ALA A 17 0.067 -11.010 -3.876 1.00 1.46 C ATOM 247 O ALA A 17 -0.312 -10.359 -4.851 1.00 1.81 O ATOM 248 CB ALA A 17 1.687 -12.647 -2.874 1.00 2.89 C ATOM 0 H ALA A 17 1.763 -9.619 -2.647 1.00 1.37 H new ATOM 0 HA ALA A 17 1.927 -11.611 -4.725 1.00 1.86 H new ATOM 0 HB1 ALA A 17 1.101 -13.457 -3.309 1.00 2.89 H new ATOM 0 HB2 ALA A 17 2.736 -12.939 -2.835 1.00 2.89 H new ATOM 0 HB3 ALA A 17 1.330 -12.442 -1.865 1.00 2.89 H new ATOM 254 N ASP A 18 -0.751 -11.399 -2.897 1.00 1.71 N ATOM 255 CA ASP A 18 -2.181 -11.095 -2.915 1.00 1.87 C ATOM 256 C ASP A 18 -2.877 -11.703 -1.702 1.00 1.91 C ATOM 257 O ASP A 18 -4.079 -11.967 -1.733 1.00 2.38 O ATOM 258 CB ASP A 18 -2.830 -11.625 -4.197 1.00 2.38 C ATOM 259 CG ASP A 18 -2.655 -13.122 -4.359 1.00 3.21 C ATOM 260 OD1 ASP A 18 -1.617 -13.541 -4.913 1.00 3.72 O ATOM 261 OD2 ASP A 18 -3.556 -13.875 -3.934 1.00 3.80 O ATOM 0 H ASP A 18 -0.446 -11.927 -2.079 1.00 1.71 H new ATOM 0 HA ASP A 18 -2.292 -10.011 -2.882 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -3.893 -11.385 -4.188 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -2.396 -11.116 -5.058 1.00 2.38 H new ATOM 266 N ASN A 19 -2.118 -11.915 -0.631 1.00 1.61 N ATOM 267 CA ASN A 19 -2.665 -12.498 0.588 1.00 1.80 C ATOM 268 C ASN A 19 -2.315 -11.652 1.807 1.00 1.58 C ATOM 269 O ASN A 19 -2.606 -12.032 2.941 1.00 1.87 O ATOM 270 CB ASN A 19 -2.138 -13.922 0.775 1.00 2.11 C ATOM 271 CG ASN A 19 -0.626 -13.968 0.887 1.00 1.90 C ATOM 272 OD1 ASN A 19 0.078 -14.092 -0.116 1.00 2.18 O ATOM 273 ND2 ASN A 19 -0.120 -13.871 2.110 1.00 2.02 N ATOM 0 H ASN A 19 -1.124 -11.692 -0.583 1.00 1.61 H new ATOM 0 HA ASN A 19 -3.750 -12.525 0.490 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -2.580 -14.355 1.672 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -2.456 -14.538 -0.066 1.00 2.11 H new ATOM 0 HD21 ASN A 19 0.890 -13.898 2.248 1.00 2.02 H new ATOM 0 HD22 ASN A 19 -0.741 -13.769 2.912 1.00 2.02 H new ATOM 280 N ASN A 20 -1.690 -10.503 1.567 1.00 1.29 N ATOM 281 CA ASN A 20 -1.303 -9.605 2.650 1.00 1.36 C ATOM 282 C ASN A 20 -1.272 -8.154 2.178 1.00 1.25 C ATOM 283 O ASN A 20 -2.075 -7.331 2.612 1.00 1.53 O ATOM 284 CB ASN A 20 0.071 -9.991 3.197 1.00 1.61 C ATOM 285 CG ASN A 20 0.606 -8.958 4.167 1.00 1.93 C ATOM 286 OD1 ASN A 20 0.555 -9.145 5.383 1.00 2.53 O ATOM 287 ND2 ASN A 20 1.111 -7.853 3.630 1.00 2.02 N ATOM 0 H ASN A 20 -1.441 -10.173 0.635 1.00 1.29 H new ATOM 0 HA ASN A 20 -2.048 -9.699 3.440 1.00 1.36 H new ATOM 0 HB2 ASN A 20 0.004 -10.957 3.697 1.00 1.61 H new ATOM 0 HB3 ASN A 20 0.771 -10.108 2.370 1.00 1.61 H new ATOM 0 HD21 ASN A 20 1.478 -7.115 4.231 1.00 2.02 H new ATOM 0 HD22 ASN A 20 1.132 -7.742 2.616 1.00 2.02 H new ATOM 294 N ASP A 21 -0.324 -7.849 1.301 1.00 1.13 N ATOM 295 CA ASP A 21 -0.171 -6.507 0.763 1.00 1.25 C ATOM 296 C ASP A 21 -1.466 -6.050 0.120 1.00 1.18 C ATOM 297 O ASP A 21 -1.784 -4.861 0.109 1.00 1.35 O ATOM 298 CB ASP A 21 0.969 -6.466 -0.255 1.00 1.55 C ATOM 299 CG ASP A 21 2.266 -7.008 0.309 1.00 2.32 C ATOM 300 OD1 ASP A 21 2.386 -8.243 0.444 1.00 2.65 O ATOM 301 OD2 ASP A 21 3.166 -6.196 0.614 1.00 2.98 O ATOM 0 H ASP A 21 0.356 -8.521 0.946 1.00 1.13 H new ATOM 0 HA ASP A 21 0.072 -5.830 1.582 1.00 1.25 H new ATOM 0 HB2 ASP A 21 0.688 -7.045 -1.135 1.00 1.55 H new ATOM 0 HB3 ASP A 21 1.121 -5.438 -0.585 1.00 1.55 H new ATOM 306 N ASP A 22 -2.211 -7.007 -0.415 1.00 1.15 N ATOM 307 CA ASP A 22 -3.487 -6.716 -1.038 1.00 1.37 C ATOM 308 C ASP A 22 -4.562 -6.589 0.032 1.00 1.28 C ATOM 309 O ASP A 22 -5.748 -6.780 -0.235 1.00 1.60 O ATOM 310 CB ASP A 22 -3.849 -7.818 -2.032 1.00 1.75 C ATOM 311 CG ASP A 22 -3.099 -7.678 -3.343 1.00 2.48 C ATOM 312 OD1 ASP A 22 -1.881 -7.951 -3.363 1.00 2.91 O ATOM 313 OD2 ASP A 22 -3.731 -7.297 -4.351 1.00 3.05 O ATOM 0 H ASP A 22 -1.950 -7.993 -0.428 1.00 1.15 H new ATOM 0 HA ASP A 22 -3.416 -5.773 -1.580 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -3.627 -8.790 -1.591 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -4.922 -7.793 -2.225 1.00 1.75 H new ATOM 318 N SER A 23 -4.129 -6.261 1.249 1.00 1.06 N ATOM 319 CA SER A 23 -5.043 -6.108 2.370 1.00 1.28 C ATOM 320 C SER A 23 -4.828 -4.772 3.073 1.00 1.19 C ATOM 321 O SER A 23 -5.794 -4.113 3.459 1.00 1.48 O ATOM 322 CB SER A 23 -4.869 -7.255 3.367 1.00 1.69 C ATOM 323 OG SER A 23 -5.911 -7.261 4.327 1.00 1.83 O ATOM 0 H SER A 23 -3.149 -6.097 1.479 1.00 1.06 H new ATOM 0 HA SER A 23 -6.059 -6.132 1.976 1.00 1.28 H new ATOM 0 HB2 SER A 23 -4.857 -8.205 2.834 1.00 1.69 H new ATOM 0 HB3 SER A 23 -3.907 -7.160 3.871 1.00 1.69 H new ATOM 0 HG SER A 23 -5.777 -8.005 4.951 1.00 1.83 H new ATOM 329 N TYR A 24 -3.566 -4.365 3.246 1.00 1.12 N ATOM 330 CA TYR A 24 -3.290 -3.097 3.920 1.00 1.37 C ATOM 331 C TYR A 24 -2.164 -2.298 3.261 1.00 1.32 C ATOM 332 O TYR A 24 -1.754 -1.260 3.781 1.00 1.59 O ATOM 333 CB TYR A 24 -2.966 -3.333 5.392 1.00 1.87 C ATOM 334 CG TYR A 24 -1.727 -4.165 5.634 1.00 1.89 C ATOM 335 CD1 TYR A 24 -1.767 -5.549 5.545 1.00 2.33 C ATOM 336 CD2 TYR A 24 -0.519 -3.563 5.963 1.00 2.07 C ATOM 337 CE1 TYR A 24 -0.639 -6.311 5.774 1.00 2.56 C ATOM 338 CE2 TYR A 24 0.615 -4.317 6.195 1.00 2.53 C ATOM 339 CZ TYR A 24 0.549 -5.691 6.099 1.00 2.61 C ATOM 340 OH TYR A 24 1.676 -6.447 6.330 1.00 3.15 O ATOM 0 H TYR A 24 -2.742 -4.880 2.938 1.00 1.12 H new ATOM 0 HA TYR A 24 -4.198 -2.500 3.833 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -2.842 -2.368 5.883 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -3.817 -3.824 5.864 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -2.696 -6.038 5.292 1.00 2.33 H new ATOM 0 HD2 TYR A 24 -0.466 -2.487 6.039 1.00 2.07 H new ATOM 0 HE1 TYR A 24 -0.687 -7.387 5.699 1.00 2.56 H new ATOM 0 HE2 TYR A 24 1.547 -3.834 6.450 1.00 2.53 H new ATOM 0 HH TYR A 24 1.472 -7.393 6.177 1.00 3.15 H new ATOM 350 N PHE A 25 -1.666 -2.771 2.125 1.00 1.15 N ATOM 351 CA PHE A 25 -0.597 -2.064 1.418 1.00 1.31 C ATOM 352 C PHE A 25 -1.095 -1.482 0.099 1.00 1.30 C ATOM 353 O PHE A 25 -0.601 -0.451 -0.355 1.00 1.54 O ATOM 354 CB PHE A 25 0.598 -2.985 1.160 1.00 1.50 C ATOM 355 CG PHE A 25 1.589 -3.040 2.294 1.00 2.50 C ATOM 356 CD1 PHE A 25 2.011 -1.877 2.925 1.00 3.02 C ATOM 357 CD2 PHE A 25 2.103 -4.252 2.723 1.00 3.40 C ATOM 358 CE1 PHE A 25 2.923 -1.927 3.961 1.00 4.06 C ATOM 359 CE2 PHE A 25 3.016 -4.306 3.760 1.00 4.43 C ATOM 360 CZ PHE A 25 3.427 -3.143 4.379 1.00 4.66 C ATOM 0 H PHE A 25 -1.979 -3.631 1.675 1.00 1.15 H new ATOM 0 HA PHE A 25 -0.275 -1.244 2.060 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.231 -3.992 0.964 1.00 1.50 H new ATOM 0 HB3 PHE A 25 1.112 -2.652 0.258 1.00 1.50 H new ATOM 0 HD1 PHE A 25 1.622 -0.923 2.602 1.00 3.02 H new ATOM 0 HD2 PHE A 25 1.787 -5.166 2.242 1.00 3.40 H new ATOM 0 HE1 PHE A 25 3.242 -1.015 4.444 1.00 4.06 H new ATOM 0 HE2 PHE A 25 3.408 -5.258 4.086 1.00 4.43 H new ATOM 0 HZ PHE A 25 4.141 -3.184 5.188 1.00 4.66 H new ATOM 370 N GLN A 26 -2.071 -2.144 -0.516 1.00 1.20 N ATOM 371 CA GLN A 26 -2.618 -1.676 -1.785 1.00 1.44 C ATOM 372 C GLN A 26 -4.138 -1.813 -1.829 1.00 1.38 C ATOM 373 O GLN A 26 -4.769 -1.427 -2.812 1.00 1.69 O ATOM 374 CB GLN A 26 -1.987 -2.442 -2.952 1.00 1.78 C ATOM 375 CG GLN A 26 -2.365 -3.915 -2.998 1.00 2.32 C ATOM 376 CD GLN A 26 -3.564 -4.183 -3.890 1.00 2.63 C ATOM 377 OE1 GLN A 26 -3.419 -4.412 -5.091 1.00 2.84 O ATOM 378 NE2 GLN A 26 -4.758 -4.164 -3.306 1.00 3.30 N ATOM 0 H GLN A 26 -2.496 -3.000 -0.159 1.00 1.20 H new ATOM 0 HA GLN A 26 -2.375 -0.617 -1.877 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -2.287 -1.971 -3.888 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -0.902 -2.357 -2.886 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -1.514 -4.494 -3.357 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -2.584 -4.262 -1.988 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -4.834 -3.970 -2.308 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -5.598 -4.343 -3.856 1.00 3.30 H new ATOM 387 N ARG A 27 -4.722 -2.370 -0.768 1.00 1.20 N ATOM 388 CA ARG A 27 -6.169 -2.548 -0.702 1.00 1.45 C ATOM 389 C ARG A 27 -6.867 -1.228 -0.374 1.00 1.35 C ATOM 390 O ARG A 27 -7.544 -1.108 0.648 1.00 1.64 O ATOM 391 CB ARG A 27 -6.527 -3.604 0.348 1.00 2.15 C ATOM 392 CG ARG A 27 -7.694 -4.495 -0.052 1.00 3.08 C ATOM 393 CD ARG A 27 -8.968 -3.696 -0.281 1.00 3.84 C ATOM 394 NE ARG A 27 -10.094 -4.551 -0.648 1.00 4.47 N ATOM 395 CZ ARG A 27 -11.140 -4.133 -1.357 1.00 5.31 C ATOM 396 NH1 ARG A 27 -11.204 -2.874 -1.773 1.00 5.62 N ATOM 397 NH2 ARG A 27 -12.121 -4.976 -1.651 1.00 6.11 N ATOM 0 H ARG A 27 -4.217 -2.704 0.053 1.00 1.20 H new ATOM 0 HA ARG A 27 -6.513 -2.886 -1.679 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -5.653 -4.228 0.535 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -6.768 -3.104 1.286 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -7.439 -5.040 -0.961 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -7.867 -5.238 0.727 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -9.215 -3.141 0.624 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -8.799 -2.962 -1.069 1.00 3.84 H new ATOM 0 HE ARG A 27 -10.078 -5.524 -0.343 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -10.450 -2.224 -1.549 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -12.007 -2.557 -2.316 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -12.074 -5.944 -1.334 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -12.923 -4.656 -2.194 1.00 6.11 H new