USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=2 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 Set 1.1: A 22 ASN : amide:sc= 0.369 K(o=0.76,f=-0.0028) USER MOD Set 1.2: A 25 LYS NZ :NH3+ 177:sc= 0.39 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HE2:sc= -1.94 K(o=-1.9,f=-4.3!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 245 N LEU A 16 2.212 11.811 5.384 1.00 74.32 N ATOM 246 CA LEU A 16 2.897 10.797 6.179 1.00 61.24 C ATOM 247 C LEU A 16 2.035 9.547 6.328 1.00 11.21 C ATOM 248 O LEU A 16 2.549 8.430 6.386 1.00 3.23 O ATOM 249 CB LEU A 16 3.247 11.356 7.560 1.00 14.43 C ATOM 250 CG LEU A 16 4.604 10.938 8.128 1.00 51.33 C ATOM 251 CD1 LEU A 16 5.118 11.982 9.106 1.00 43.21 C ATOM 252 CD2 LEU A 16 4.504 9.577 8.802 1.00 54.41 C ATOM 0 HA LEU A 16 3.815 10.522 5.660 1.00 61.24 H new ATOM 0 HB2 LEU A 16 3.217 12.444 7.508 1.00 14.43 H new ATOM 0 HB3 LEU A 16 2.471 11.049 8.262 1.00 14.43 H new ATOM 0 HG LEU A 16 5.313 10.862 7.304 1.00 51.33 H new ATOM 0 HD11 LEU A 16 6.084 11.667 9.500 1.00 43.21 H new ATOM 0 HD12 LEU A 16 5.229 12.937 8.593 1.00 43.21 H new ATOM 0 HD13 LEU A 16 4.410 12.091 9.927 1.00 43.21 H new ATOM 0 HD21 LEU A 16 5.479 9.296 9.200 1.00 54.41 H new ATOM 0 HD22 LEU A 16 3.780 9.626 9.615 1.00 54.41 H new ATOM 0 HD23 LEU A 16 4.181 8.833 8.074 1.00 54.41 H new ATOM 264 N VAL A 17 0.721 9.744 6.385 1.00 74.10 N ATOM 265 CA VAL A 17 -0.212 8.632 6.523 1.00 13.42 C ATOM 266 C VAL A 17 0.104 7.522 5.526 1.00 74.54 C ATOM 267 O VAL A 17 -0.095 6.343 5.812 1.00 21.05 O ATOM 268 CB VAL A 17 -1.667 9.092 6.318 1.00 45.20 C ATOM 269 CG1 VAL A 17 -1.873 9.596 4.896 1.00 34.24 C ATOM 270 CG2 VAL A 17 -2.633 7.963 6.636 1.00 33.44 C ATOM 0 H VAL A 17 0.279 10.662 6.338 1.00 74.10 H new ATOM 0 HA VAL A 17 -0.099 8.248 7.537 1.00 13.42 H new ATOM 0 HB VAL A 17 -1.869 9.915 7.003 1.00 45.20 H new ATOM 0 HG11 VAL A 17 -2.907 9.917 4.770 1.00 34.24 H new ATOM 0 HG12 VAL A 17 -1.207 10.438 4.708 1.00 34.24 H new ATOM 0 HG13 VAL A 17 -1.653 8.795 4.191 1.00 34.24 H new ATOM 0 HG21 VAL A 17 -3.656 8.307 6.485 1.00 33.44 H new ATOM 0 HG22 VAL A 17 -2.434 7.117 5.978 1.00 33.44 H new ATOM 0 HG23 VAL A 17 -2.503 7.654 7.673 1.00 33.44 H new ATOM 280 N ASN A 18 0.598 7.909 4.355 1.00 42.45 N ATOM 281 CA ASN A 18 0.942 6.948 3.315 1.00 14.35 C ATOM 282 C ASN A 18 1.792 5.814 3.882 1.00 4.32 C ATOM 283 O ASN A 18 1.700 4.673 3.430 1.00 15.04 O ATOM 284 CB ASN A 18 1.694 7.642 2.176 1.00 24.45 C ATOM 285 CG ASN A 18 0.758 8.180 1.110 1.00 20.22 C ATOM 286 OD1 ASN A 18 0.527 7.534 0.089 1.00 3.44 O ATOM 287 ND2 ASN A 18 0.217 9.369 1.345 1.00 25.44 N ATOM 0 H ASN A 18 0.769 8.882 4.103 1.00 42.45 H new ATOM 0 HA ASN A 18 0.016 6.526 2.926 1.00 14.35 H new ATOM 0 HB2 ASN A 18 2.287 8.461 2.582 1.00 24.45 H new ATOM 0 HB3 ASN A 18 2.391 6.938 1.722 1.00 24.45 H new ATOM 0 HD21 ASN A 18 -0.420 9.783 0.664 1.00 25.44 H new ATOM 0 HD22 ASN A 18 0.438 9.869 2.206 1.00 25.44 H new ATOM 294 N GLU A 19 2.616 6.138 4.873 1.00 4.53 N ATOM 295 CA GLU A 19 3.481 5.146 5.500 1.00 30.51 C ATOM 296 C GLU A 19 2.694 3.890 5.866 1.00 62.32 C ATOM 297 O GLU A 19 3.251 2.795 5.937 1.00 34.24 O ATOM 298 CB GLU A 19 4.139 5.730 6.752 1.00 2.20 C ATOM 299 CG GLU A 19 3.288 5.604 8.004 1.00 23.12 C ATOM 300 CD GLU A 19 3.682 6.596 9.081 1.00 4.15 C ATOM 301 OE1 GLU A 19 4.894 6.741 9.340 1.00 12.15 O ATOM 302 OE2 GLU A 19 2.776 7.228 9.664 1.00 13.24 O ATOM 0 H GLU A 19 2.703 7.078 5.259 1.00 4.53 H new ATOM 0 HA GLU A 19 4.256 4.873 4.784 1.00 30.51 H new ATOM 0 HB2 GLU A 19 5.092 5.228 6.919 1.00 2.20 H new ATOM 0 HB3 GLU A 19 4.360 6.783 6.578 1.00 2.20 H new ATOM 0 HG2 GLU A 19 2.240 5.754 7.743 1.00 23.12 H new ATOM 0 HG3 GLU A 19 3.376 4.592 8.398 1.00 23.12 H new ATOM 309 N ILE A 20 1.396 4.059 6.096 1.00 12.50 N ATOM 310 CA ILE A 20 0.532 2.940 6.453 1.00 63.45 C ATOM 311 C ILE A 20 0.764 1.750 5.528 1.00 44.12 C ATOM 312 O ILE A 20 0.799 0.602 5.973 1.00 52.00 O ATOM 313 CB ILE A 20 -0.955 3.338 6.397 1.00 33.31 C ATOM 314 CG1 ILE A 20 -1.835 2.163 6.831 1.00 41.51 C ATOM 315 CG2 ILE A 20 -1.329 3.799 4.997 1.00 14.20 C ATOM 316 CD1 ILE A 20 -2.523 2.382 8.160 1.00 30.33 C ATOM 0 H ILE A 20 0.920 4.959 6.042 1.00 12.50 H new ATOM 0 HA ILE A 20 0.786 2.658 7.475 1.00 63.45 H new ATOM 0 HB ILE A 20 -1.121 4.166 7.086 1.00 33.31 H new ATOM 0 HG12 ILE A 20 -2.590 1.983 6.066 1.00 41.51 H new ATOM 0 HG13 ILE A 20 -1.222 1.264 6.892 1.00 41.51 H new ATOM 0 HG21 ILE A 20 -2.383 4.077 4.975 1.00 14.20 H new ATOM 0 HG22 ILE A 20 -0.721 4.661 4.723 1.00 14.20 H new ATOM 0 HG23 ILE A 20 -1.152 2.990 4.288 1.00 14.20 H new ATOM 0 HD11 ILE A 20 -3.129 1.510 8.404 1.00 30.33 H new ATOM 0 HD12 ILE A 20 -1.774 2.532 8.937 1.00 30.33 H new ATOM 0 HD13 ILE A 20 -3.163 3.262 8.098 1.00 30.33 H new ATOM 328 N LEU A 21 0.923 2.031 4.239 1.00 63.44 N ATOM 329 CA LEU A 21 1.153 0.984 3.251 1.00 2.14 C ATOM 330 C LEU A 21 2.278 0.054 3.694 1.00 61.42 C ATOM 331 O LEU A 21 2.162 -1.167 3.598 1.00 63.43 O ATOM 332 CB LEU A 21 1.493 1.602 1.893 1.00 20.54 C ATOM 333 CG LEU A 21 2.758 2.461 1.845 1.00 21.43 C ATOM 334 CD1 LEU A 21 3.954 1.626 1.417 1.00 73.33 C ATOM 335 CD2 LEU A 21 2.564 3.642 0.904 1.00 34.41 C ATOM 0 H LEU A 21 0.897 2.975 3.854 1.00 63.44 H new ATOM 0 HA LEU A 21 0.238 0.399 3.159 1.00 2.14 H new ATOM 0 HB2 LEU A 21 1.597 0.797 1.165 1.00 20.54 H new ATOM 0 HB3 LEU A 21 0.650 2.214 1.573 1.00 20.54 H new ATOM 0 HG LEU A 21 2.951 2.847 2.846 1.00 21.43 H new ATOM 0 HD11 LEU A 21 4.845 2.254 1.389 1.00 73.33 H new ATOM 0 HD12 LEU A 21 4.105 0.815 2.129 1.00 73.33 H new ATOM 0 HD13 LEU A 21 3.771 1.210 0.426 1.00 73.33 H new ATOM 0 HD21 LEU A 21 3.473 4.243 0.882 1.00 34.41 H new ATOM 0 HD22 LEU A 21 2.346 3.276 -0.099 1.00 34.41 H new ATOM 0 HD23 LEU A 21 1.733 4.254 1.255 1.00 34.41 H new ATOM 347 N ASN A 22 3.366 0.641 4.184 1.00 43.20 N ATOM 348 CA ASN A 22 4.511 -0.135 4.644 1.00 55.12 C ATOM 349 C ASN A 22 4.075 -1.221 5.624 1.00 2.22 C ATOM 350 O ASN A 22 4.181 -2.413 5.334 1.00 51.41 O ATOM 351 CB ASN A 22 5.541 0.781 5.308 1.00 13.40 C ATOM 352 CG ASN A 22 6.860 0.807 4.559 1.00 12.52 C ATOM 353 OD1 ASN A 22 7.552 -0.208 4.463 1.00 63.52 O ATOM 354 ND2 ASN A 22 7.213 1.968 4.023 1.00 42.24 N ATOM 0 H ASN A 22 3.478 1.651 4.272 1.00 43.20 H new ATOM 0 HA ASN A 22 4.965 -0.614 3.776 1.00 55.12 H new ATOM 0 HB2 ASN A 22 5.139 1.793 5.366 1.00 13.40 H new ATOM 0 HB3 ASN A 22 5.714 0.447 6.331 1.00 13.40 H new ATOM 0 HD21 ASN A 22 8.089 2.046 3.506 1.00 42.24 H new ATOM 0 HD22 ASN A 22 6.608 2.783 4.128 1.00 42.24 H new ATOM 361 N HIS A 23 3.581 -0.799 6.784 1.00 14.42 N ATOM 362 CA HIS A 23 3.127 -1.735 7.806 1.00 12.10 C ATOM 363 C HIS A 23 2.141 -2.743 7.221 1.00 54.34 C ATOM 364 O HIS A 23 2.179 -3.927 7.553 1.00 62.31 O ATOM 365 CB HIS A 23 2.475 -0.980 8.965 1.00 13.23 C ATOM 366 CG HIS A 23 0.987 -1.138 9.020 1.00 74.41 C ATOM 367 ND1 HIS A 23 0.113 -0.240 8.446 1.00 73.22 N ATOM 368 CD2 HIS A 23 0.219 -2.099 9.586 1.00 73.43 C ATOM 369 CE1 HIS A 23 -1.128 -0.640 8.658 1.00 25.02 C ATOM 370 NE2 HIS A 23 -1.091 -1.766 9.346 1.00 30.43 N ATOM 0 H HIS A 23 3.485 0.184 7.039 1.00 14.42 H new ATOM 0 HA HIS A 23 3.996 -2.278 8.178 1.00 12.10 H new ATOM 0 HB2 HIS A 23 2.904 -1.330 9.904 1.00 13.23 H new ATOM 0 HB3 HIS A 23 2.717 0.079 8.880 1.00 13.23 H new ATOM 0 HD1 HIS A 23 0.382 0.602 7.937 1.00 73.22 H new ATOM 0 HD2 HIS A 23 0.571 -2.966 10.126 1.00 73.43 H new ATOM 0 HE1 HIS A 23 -2.021 -0.132 8.325 1.00 25.02 H new ATOM 378 N MET A 24 1.260 -2.263 6.349 1.00 23.52 N ATOM 379 CA MET A 24 0.265 -3.122 5.718 1.00 12.03 C ATOM 380 C MET A 24 0.921 -4.355 5.107 1.00 11.42 C ATOM 381 O MET A 24 0.314 -5.425 5.038 1.00 43.20 O ATOM 382 CB MET A 24 -0.498 -2.348 4.641 1.00 31.13 C ATOM 383 CG MET A 24 -1.975 -2.168 4.954 1.00 53.54 C ATOM 384 SD MET A 24 -3.020 -3.339 4.066 1.00 15.14 S ATOM 385 CE MET A 24 -4.546 -3.202 4.994 1.00 43.24 C ATOM 0 H MET A 24 1.215 -1.285 6.064 1.00 23.52 H new ATOM 0 HA MET A 24 -0.436 -3.449 6.486 1.00 12.03 H new ATOM 0 HB2 MET A 24 -0.039 -1.367 4.516 1.00 31.13 H new ATOM 0 HB3 MET A 24 -0.398 -2.870 3.690 1.00 31.13 H new ATOM 0 HG2 MET A 24 -2.132 -2.287 6.026 1.00 53.54 H new ATOM 0 HG3 MET A 24 -2.276 -1.152 4.698 1.00 53.54 H new ATOM 0 HE1 MET A 24 -5.294 -3.869 4.565 1.00 43.24 H new ATOM 0 HE2 MET A 24 -4.366 -3.479 6.033 1.00 43.24 H new ATOM 0 HE3 MET A 24 -4.908 -2.175 4.950 1.00 43.24 H new ATOM 395 N LYS A 25 2.164 -4.200 4.662 1.00 33.32 N ATOM 396 CA LYS A 25 2.903 -5.302 4.057 1.00 33.30 C ATOM 397 C LYS A 25 2.810 -6.559 4.917 1.00 63.54 C ATOM 398 O LYS A 25 2.784 -7.674 4.400 1.00 13.43 O ATOM 399 CB LYS A 25 4.371 -4.912 3.863 1.00 32.22 C ATOM 400 CG LYS A 25 4.578 -3.816 2.832 1.00 30.50 C ATOM 401 CD LYS A 25 6.001 -3.284 2.862 1.00 61.43 C ATOM 402 CE LYS A 25 6.254 -2.307 1.725 1.00 52.45 C ATOM 403 NZ LYS A 25 7.626 -1.731 1.784 1.00 44.24 N ATOM 0 H LYS A 25 2.681 -3.322 4.709 1.00 33.32 H new ATOM 0 HA LYS A 25 2.457 -5.515 3.085 1.00 33.30 H new ATOM 0 HB2 LYS A 25 4.780 -4.583 4.818 1.00 32.22 H new ATOM 0 HB3 LYS A 25 4.936 -5.794 3.562 1.00 32.22 H new ATOM 0 HG2 LYS A 25 4.354 -4.203 1.838 1.00 30.50 H new ATOM 0 HG3 LYS A 25 3.880 -3.001 3.021 1.00 30.50 H new ATOM 0 HD2 LYS A 25 6.186 -2.790 3.816 1.00 61.43 H new ATOM 0 HD3 LYS A 25 6.703 -4.115 2.792 1.00 61.43 H new ATOM 0 HE2 LYS A 25 6.114 -2.816 0.771 1.00 52.45 H new ATOM 0 HE3 LYS A 25 5.520 -1.502 1.768 1.00 52.45 H new ATOM 0 HZ1 LYS A 25 7.777 -1.109 0.964 1.00 44.24 H new ATOM 0 HZ2 LYS A 25 7.734 -1.181 2.660 1.00 44.24 H new ATOM 0 HZ3 LYS A 25 8.326 -2.500 1.769 1.00 44.24 H new ATOM 417 N ARG A 26 2.756 -6.368 6.232 1.00 40.12 N ATOM 418 CA ARG A 26 2.665 -7.486 7.163 1.00 4.10 C ATOM 419 C ARG A 26 1.577 -8.465 6.731 1.00 41.11 C ATOM 420 O ARG A 26 1.697 -9.672 6.937 1.00 53.02 O ATOM 421 CB ARG A 26 2.378 -6.978 8.577 1.00 10.31 C ATOM 422 CG ARG A 26 0.951 -6.488 8.769 1.00 53.35 C ATOM 423 CD ARG A 26 0.711 -6.023 10.197 1.00 1.11 C ATOM 424 NE ARG A 26 -0.608 -6.417 10.685 1.00 64.52 N ATOM 425 CZ ARG A 26 -1.735 -5.810 10.328 1.00 40.51 C ATOM 426 NH1 ARG A 26 -1.702 -4.788 9.482 1.00 70.11 N ATOM 427 NH2 ARG A 26 -2.897 -6.225 10.814 1.00 34.14 N ATOM 0 H ARG A 26 2.774 -5.450 6.676 1.00 40.12 H new ATOM 0 HA ARG A 26 3.622 -8.008 7.160 1.00 4.10 H new ATOM 0 HB2 ARG A 26 2.578 -7.779 9.289 1.00 10.31 H new ATOM 0 HB3 ARG A 26 3.067 -6.166 8.809 1.00 10.31 H new ATOM 0 HG2 ARG A 26 0.750 -5.668 8.079 1.00 53.35 H new ATOM 0 HG3 ARG A 26 0.254 -7.289 8.524 1.00 53.35 H new ATOM 0 HD2 ARG A 26 1.479 -6.441 10.848 1.00 1.11 H new ATOM 0 HD3 ARG A 26 0.807 -4.938 10.246 1.00 1.11 H new ATOM 0 HE ARG A 26 -0.667 -7.201 11.335 1.00 64.52 H new ATOM 0 HH11 ARG A 26 -0.810 -4.467 9.104 1.00 70.11 H new ATOM 0 HH12 ARG A 26 -2.568 -4.324 9.209 1.00 70.11 H new ATOM 0 HH21 ARG A 26 -2.927 -7.011 11.463 1.00 34.14 H new ATOM 0 HH22 ARG A 26 -3.761 -5.758 10.539 1.00 34.14 H new