USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 102 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 18 ASN : amide:sc= -0.0349 X(o=-0.035,f=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HE2:sc= -1.1 K(o=-1.1,f=-3.5!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 245 N LEU A 16 2.342 11.850 5.490 1.00 60.42 N ATOM 246 CA LEU A 16 2.979 10.846 6.336 1.00 44.33 C ATOM 247 C LEU A 16 2.098 9.609 6.471 1.00 73.53 C ATOM 248 O LEU A 16 2.596 8.487 6.571 1.00 60.22 O ATOM 249 CB LEU A 16 3.272 11.430 7.721 1.00 74.42 C ATOM 250 CG LEU A 16 4.744 11.471 8.134 1.00 33.02 C ATOM 251 CD1 LEU A 16 4.909 12.225 9.443 1.00 64.40 C ATOM 252 CD2 LEU A 16 5.303 10.060 8.254 1.00 12.30 C ATOM 0 HA LEU A 16 3.917 10.552 5.865 1.00 44.33 H new ATOM 0 HB2 LEU A 16 2.877 12.445 7.756 1.00 74.42 H new ATOM 0 HB3 LEU A 16 2.723 10.849 8.462 1.00 74.42 H new ATOM 0 HG LEU A 16 5.305 11.998 7.362 1.00 33.02 H new ATOM 0 HD11 LEU A 16 5.963 12.244 9.722 1.00 64.40 H new ATOM 0 HD12 LEU A 16 4.547 13.246 9.323 1.00 64.40 H new ATOM 0 HD13 LEU A 16 4.336 11.726 10.225 1.00 64.40 H new ATOM 0 HD21 LEU A 16 6.351 10.108 8.549 1.00 12.30 H new ATOM 0 HD22 LEU A 16 4.739 9.508 9.006 1.00 12.30 H new ATOM 0 HD23 LEU A 16 5.219 9.552 7.293 1.00 12.30 H new ATOM 264 N VAL A 17 0.785 9.820 6.470 1.00 62.31 N ATOM 265 CA VAL A 17 -0.165 8.721 6.587 1.00 42.44 C ATOM 266 C VAL A 17 0.178 7.591 5.625 1.00 60.22 C ATOM 267 O VAL A 17 -0.042 6.418 5.924 1.00 75.44 O ATOM 268 CB VAL A 17 -1.607 9.194 6.315 1.00 25.31 C ATOM 269 CG1 VAL A 17 -1.742 9.692 4.884 1.00 65.34 C ATOM 270 CG2 VAL A 17 -2.596 8.073 6.594 1.00 3.12 C ATOM 0 H VAL A 17 0.356 10.742 6.389 1.00 62.31 H new ATOM 0 HA VAL A 17 -0.098 8.353 7.611 1.00 42.44 H new ATOM 0 HB VAL A 17 -1.834 10.022 6.986 1.00 25.31 H new ATOM 0 HG11 VAL A 17 -2.766 10.022 4.709 1.00 65.34 H new ATOM 0 HG12 VAL A 17 -1.059 10.526 4.723 1.00 65.34 H new ATOM 0 HG13 VAL A 17 -1.498 8.885 4.193 1.00 65.34 H new ATOM 0 HG21 VAL A 17 -3.609 8.424 6.397 1.00 3.12 H new ATOM 0 HG22 VAL A 17 -2.374 7.223 5.948 1.00 3.12 H new ATOM 0 HG23 VAL A 17 -2.515 7.767 7.637 1.00 3.12 H new ATOM 280 N ASN A 18 0.720 7.953 4.466 1.00 1.21 N ATOM 281 CA ASN A 18 1.094 6.969 3.457 1.00 3.14 C ATOM 282 C ASN A 18 1.904 5.834 4.078 1.00 21.14 C ATOM 283 O ASN A 18 1.844 4.693 3.620 1.00 52.52 O ATOM 284 CB ASN A 18 1.903 7.634 2.341 1.00 13.41 C ATOM 285 CG ASN A 18 1.045 8.518 1.456 1.00 61.11 C ATOM 286 OD1 ASN A 18 1.273 9.723 1.356 1.00 43.35 O ATOM 287 ND2 ASN A 18 0.053 7.921 0.806 1.00 53.54 N ATOM 0 H ASN A 18 0.910 8.920 4.203 1.00 1.21 H new ATOM 0 HA ASN A 18 0.179 6.552 3.036 1.00 3.14 H new ATOM 0 HB2 ASN A 18 2.702 8.231 2.781 1.00 13.41 H new ATOM 0 HB3 ASN A 18 2.378 6.865 1.732 1.00 13.41 H new ATOM 0 HD21 ASN A 18 -0.556 8.465 0.194 1.00 53.54 H new ATOM 0 HD22 ASN A 18 -0.100 6.919 0.918 1.00 53.54 H new ATOM 294 N GLU A 19 2.659 6.156 5.123 1.00 5.53 N ATOM 295 CA GLU A 19 3.480 5.163 5.807 1.00 24.52 C ATOM 296 C GLU A 19 2.670 3.909 6.120 1.00 14.00 C ATOM 297 O GLU A 19 3.209 2.803 6.158 1.00 30.30 O ATOM 298 CB GLU A 19 4.056 5.747 7.099 1.00 63.54 C ATOM 299 CG GLU A 19 3.082 5.720 8.266 1.00 24.31 C ATOM 300 CD GLU A 19 3.365 6.805 9.287 1.00 34.30 C ATOM 301 OE1 GLU A 19 4.554 7.085 9.542 1.00 1.00 O ATOM 302 OE2 GLU A 19 2.395 7.375 9.828 1.00 45.31 O ATOM 0 H GLU A 19 2.720 7.096 5.515 1.00 5.53 H new ATOM 0 HA GLU A 19 4.300 4.888 5.143 1.00 24.52 H new ATOM 0 HB2 GLU A 19 4.952 5.190 7.372 1.00 63.54 H new ATOM 0 HB3 GLU A 19 4.364 6.777 6.917 1.00 63.54 H new ATOM 0 HG2 GLU A 19 2.066 5.837 7.889 1.00 24.31 H new ATOM 0 HG3 GLU A 19 3.131 4.746 8.753 1.00 24.31 H new ATOM 309 N ILE A 20 1.373 4.090 6.343 1.00 22.11 N ATOM 310 CA ILE A 20 0.488 2.974 6.651 1.00 1.11 C ATOM 311 C ILE A 20 0.692 1.824 5.672 1.00 33.41 C ATOM 312 O ILE A 20 0.755 0.659 6.068 1.00 50.21 O ATOM 313 CB ILE A 20 -0.991 3.403 6.621 1.00 43.11 C ATOM 314 CG1 ILE A 20 -1.894 2.227 6.999 1.00 20.22 C ATOM 315 CG2 ILE A 20 -1.359 3.940 5.246 1.00 3.52 C ATOM 316 CD1 ILE A 20 -2.517 2.359 8.371 1.00 65.11 C ATOM 0 H ILE A 20 0.912 4.999 6.316 1.00 22.11 H new ATOM 0 HA ILE A 20 0.740 2.640 7.657 1.00 1.11 H new ATOM 0 HB ILE A 20 -1.138 4.199 7.351 1.00 43.11 H new ATOM 0 HG12 ILE A 20 -2.687 2.135 6.256 1.00 20.22 H new ATOM 0 HG13 ILE A 20 -1.312 1.306 6.960 1.00 20.22 H new ATOM 0 HG21 ILE A 20 -2.407 4.239 5.241 1.00 3.52 H new ATOM 0 HG22 ILE A 20 -0.734 4.802 5.013 1.00 3.52 H new ATOM 0 HG23 ILE A 20 -1.199 3.164 4.498 1.00 3.52 H new ATOM 0 HD11 ILE A 20 -3.144 1.490 8.571 1.00 65.11 H new ATOM 0 HD12 ILE A 20 -1.731 2.420 9.123 1.00 65.11 H new ATOM 0 HD13 ILE A 20 -3.126 3.262 8.409 1.00 65.11 H new ATOM 328 N LEU A 21 0.796 2.157 4.390 1.00 63.04 N ATOM 329 CA LEU A 21 0.994 1.152 3.351 1.00 24.12 C ATOM 330 C LEU A 21 2.138 0.211 3.716 1.00 1.41 C ATOM 331 O LEU A 21 2.003 -1.009 3.630 1.00 32.42 O ATOM 332 CB LEU A 21 1.283 1.827 2.009 1.00 3.43 C ATOM 333 CG LEU A 21 0.267 2.874 1.552 1.00 4.02 C ATOM 334 CD1 LEU A 21 0.470 3.209 0.082 1.00 3.40 C ATOM 335 CD2 LEU A 21 -1.151 2.384 1.799 1.00 55.52 C ATOM 0 H LEU A 21 0.746 3.116 4.045 1.00 63.04 H new ATOM 0 HA LEU A 21 0.078 0.567 3.267 1.00 24.12 H new ATOM 0 HB2 LEU A 21 2.263 2.302 2.067 1.00 3.43 H new ATOM 0 HB3 LEU A 21 1.348 1.054 1.243 1.00 3.43 H new ATOM 0 HG LEU A 21 0.422 3.782 2.135 1.00 4.02 H new ATOM 0 HD11 LEU A 21 -0.262 3.956 -0.225 1.00 3.40 H new ATOM 0 HD12 LEU A 21 1.475 3.604 -0.066 1.00 3.40 H new ATOM 0 HD13 LEU A 21 0.343 2.308 -0.518 1.00 3.40 H new ATOM 0 HD21 LEU A 21 -1.861 3.142 1.468 1.00 55.52 H new ATOM 0 HD22 LEU A 21 -1.319 1.462 1.243 1.00 55.52 H new ATOM 0 HD23 LEU A 21 -1.291 2.197 2.864 1.00 55.52 H new ATOM 347 N ASN A 22 3.264 0.786 4.128 1.00 61.14 N ATOM 348 CA ASN A 22 4.430 -0.001 4.508 1.00 44.21 C ATOM 349 C ASN A 22 4.043 -1.112 5.479 1.00 3.02 C ATOM 350 O ASN A 22 4.157 -2.297 5.162 1.00 61.23 O ATOM 351 CB ASN A 22 5.494 0.899 5.142 1.00 54.40 C ATOM 352 CG ASN A 22 6.762 0.966 4.313 1.00 50.03 C ATOM 353 OD1 ASN A 22 7.533 0.007 4.258 1.00 75.23 O ATOM 354 ND2 ASN A 22 6.985 2.103 3.664 1.00 44.10 N ATOM 0 H ASN A 22 3.393 1.795 4.207 1.00 61.14 H new ATOM 0 HA ASN A 22 4.840 -0.457 3.607 1.00 44.21 H new ATOM 0 HB2 ASN A 22 5.090 1.904 5.265 1.00 54.40 H new ATOM 0 HB3 ASN A 22 5.734 0.528 6.138 1.00 54.40 H new ATOM 0 HD21 ASN A 22 7.822 2.207 3.091 1.00 44.10 H new ATOM 0 HD22 ASN A 22 6.319 2.872 3.738 1.00 44.10 H new ATOM 361 N HIS A 23 3.586 -0.722 6.665 1.00 51.34 N ATOM 362 CA HIS A 23 3.181 -1.685 7.682 1.00 43.53 C ATOM 363 C HIS A 23 2.168 -2.677 7.119 1.00 71.03 C ATOM 364 O HIS A 23 2.222 -3.870 7.418 1.00 72.43 O ATOM 365 CB HIS A 23 2.586 -0.961 8.891 1.00 34.22 C ATOM 366 CG HIS A 23 1.104 -1.136 9.024 1.00 71.54 C ATOM 367 ND1 HIS A 23 0.192 -0.234 8.517 1.00 30.42 N ATOM 368 CD2 HIS A 23 0.377 -2.116 9.608 1.00 54.05 C ATOM 369 CE1 HIS A 23 -1.033 -0.651 8.786 1.00 31.43 C ATOM 370 NE2 HIS A 23 -0.948 -1.792 9.446 1.00 63.22 N ATOM 0 H HIS A 23 3.487 0.254 6.945 1.00 51.34 H new ATOM 0 HA HIS A 23 4.066 -2.237 7.997 1.00 43.53 H new ATOM 0 HB2 HIS A 23 3.070 -1.326 9.797 1.00 34.22 H new ATOM 0 HB3 HIS A 23 2.813 0.102 8.815 1.00 34.22 H new ATOM 0 HD1 HIS A 23 0.426 0.621 8.013 1.00 30.42 H new ATOM 0 HD2 HIS A 23 0.766 -2.990 10.108 1.00 54.05 H new ATOM 0 HE1 HIS A 23 -1.947 -0.145 8.513 1.00 31.43 H new ATOM 378 N MET A 24 1.246 -2.175 6.304 1.00 15.23 N ATOM 379 CA MET A 24 0.221 -3.019 5.699 1.00 43.53 C ATOM 380 C MET A 24 0.847 -4.236 5.025 1.00 45.31 C ATOM 381 O MET A 24 0.236 -5.303 4.957 1.00 3.20 O ATOM 382 CB MET A 24 -0.592 -2.219 4.680 1.00 23.53 C ATOM 383 CG MET A 24 -2.042 -2.014 5.085 1.00 53.22 C ATOM 384 SD MET A 24 -3.186 -2.990 4.090 1.00 21.45 S ATOM 385 CE MET A 24 -4.558 -1.850 3.934 1.00 51.50 C ATOM 0 H MET A 24 1.187 -1.190 6.047 1.00 15.23 H new ATOM 0 HA MET A 24 -0.443 -3.366 6.491 1.00 43.53 H new ATOM 0 HB2 MET A 24 -0.122 -1.246 4.537 1.00 23.53 H new ATOM 0 HB3 MET A 24 -0.561 -2.733 3.719 1.00 23.53 H new ATOM 0 HG2 MET A 24 -2.163 -2.279 6.135 1.00 53.22 H new ATOM 0 HG3 MET A 24 -2.295 -0.958 4.992 1.00 53.22 H new ATOM 0 HE1 MET A 24 -5.349 -2.311 3.342 1.00 51.50 H new ATOM 0 HE2 MET A 24 -4.942 -1.605 4.924 1.00 51.50 H new ATOM 0 HE3 MET A 24 -4.220 -0.939 3.440 1.00 51.50 H new ATOM 395 N LYS A 25 2.068 -4.069 4.529 1.00 72.10 N ATOM 396 CA LYS A 25 2.777 -5.154 3.860 1.00 4.35 C ATOM 397 C LYS A 25 2.738 -6.428 4.700 1.00 63.51 C ATOM 398 O LYS A 25 2.716 -7.535 4.162 1.00 40.32 O ATOM 399 CB LYS A 25 4.230 -4.752 3.592 1.00 41.04 C ATOM 400 CG LYS A 25 4.935 -5.652 2.593 1.00 74.34 C ATOM 401 CD LYS A 25 5.750 -6.728 3.290 1.00 25.22 C ATOM 402 CE LYS A 25 6.930 -7.172 2.439 1.00 11.11 C ATOM 403 NZ LYS A 25 7.681 -8.292 3.073 1.00 45.35 N ATOM 0 H LYS A 25 2.588 -3.193 4.577 1.00 72.10 H new ATOM 0 HA LYS A 25 2.279 -5.350 2.910 1.00 4.35 H new ATOM 0 HB2 LYS A 25 4.252 -3.726 3.223 1.00 41.04 H new ATOM 0 HB3 LYS A 25 4.781 -4.765 4.532 1.00 41.04 H new ATOM 0 HG2 LYS A 25 4.198 -6.119 1.939 1.00 74.34 H new ATOM 0 HG3 LYS A 25 5.589 -5.052 1.960 1.00 74.34 H new ATOM 0 HD2 LYS A 25 6.111 -6.350 4.246 1.00 25.22 H new ATOM 0 HD3 LYS A 25 5.113 -7.586 3.506 1.00 25.22 H new ATOM 0 HE2 LYS A 25 6.573 -7.484 1.457 1.00 11.11 H new ATOM 0 HE3 LYS A 25 7.602 -6.328 2.281 1.00 11.11 H new ATOM 0 HZ1 LYS A 25 8.477 -8.566 2.462 1.00 45.35 H new ATOM 0 HZ2 LYS A 25 8.044 -7.987 3.999 1.00 45.35 H new ATOM 0 HZ3 LYS A 25 7.047 -9.106 3.201 1.00 45.35 H new ATOM 417 N ARG A 26 2.729 -6.262 6.019 1.00 74.52 N ATOM 418 CA ARG A 26 2.692 -7.398 6.930 1.00 5.13 C ATOM 419 C ARG A 26 1.593 -8.379 6.533 1.00 34.31 C ATOM 420 O ARG A 26 1.675 -9.572 6.826 1.00 51.13 O ATOM 421 CB ARG A 26 2.468 -6.920 8.366 1.00 63.41 C ATOM 422 CG ARG A 26 3.719 -6.357 9.022 1.00 71.02 C ATOM 423 CD ARG A 26 4.679 -7.462 9.434 1.00 35.11 C ATOM 424 NE ARG A 26 5.953 -6.932 9.908 1.00 44.31 N ATOM 425 CZ ARG A 26 6.934 -7.691 10.384 1.00 32.02 C ATOM 426 NH1 ARG A 26 6.787 -9.008 10.448 1.00 61.41 N ATOM 427 NH2 ARG A 26 8.066 -7.134 10.798 1.00 53.42 N ATOM 0 H ARG A 26 2.747 -5.352 6.479 1.00 74.52 H new ATOM 0 HA ARG A 26 3.652 -7.911 6.870 1.00 5.13 H new ATOM 0 HB2 ARG A 26 1.691 -6.156 8.369 1.00 63.41 H new ATOM 0 HB3 ARG A 26 2.098 -7.753 8.964 1.00 63.41 H new ATOM 0 HG2 ARG A 26 4.219 -5.678 8.331 1.00 71.02 H new ATOM 0 HG3 ARG A 26 3.439 -5.771 9.898 1.00 71.02 H new ATOM 0 HD2 ARG A 26 4.222 -8.064 10.219 1.00 35.11 H new ATOM 0 HD3 ARG A 26 4.855 -8.124 8.586 1.00 35.11 H new ATOM 0 HE ARG A 26 6.099 -5.923 9.872 1.00 44.31 H new ATOM 0 HH11 ARG A 26 5.919 -9.440 10.131 1.00 61.41 H new ATOM 0 HH12 ARG A 26 7.542 -9.588 10.814 1.00 61.41 H new ATOM 0 HH21 ARG A 26 8.183 -6.122 10.751 1.00 53.42 H new ATOM 0 HH22 ARG A 26 8.818 -7.718 11.163 1.00 53.42 H new