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 Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN :FLIP amide:sc= -0.18 F(o=-0.97,f=-0.18) USER MOD Single : A 23 HIS : no HE2:sc= -2.76 K(o=-2.8,f=-5.3!) 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 2.159 11.784 5.301 1.00 0.25 N ATOM 246 CA LEU A 16 2.776 10.841 6.228 1.00 52.40 C ATOM 247 C LEU A 16 1.926 9.582 6.369 1.00 51.33 C ATOM 248 O LEU A 16 2.449 8.483 6.552 1.00 25.13 O ATOM 249 CB LEU A 16 2.970 11.494 7.598 1.00 20.42 C ATOM 250 CG LEU A 16 3.288 10.546 8.755 1.00 21.40 C ATOM 251 CD1 LEU A 16 4.351 11.148 9.661 1.00 72.01 C ATOM 252 CD2 LEU A 16 2.028 10.230 9.546 1.00 15.12 C ATOM 0 HA LEU A 16 3.749 10.558 5.826 1.00 52.40 H new ATOM 0 HB2 LEU A 16 3.777 12.223 7.520 1.00 20.42 H new ATOM 0 HB3 LEU A 16 2.064 12.047 7.846 1.00 20.42 H new ATOM 0 HG LEU A 16 3.677 9.615 8.341 1.00 21.40 H new ATOM 0 HD11 LEU A 16 4.565 10.460 10.479 1.00 72.01 H new ATOM 0 HD12 LEU A 16 5.261 11.324 9.087 1.00 72.01 H new ATOM 0 HD13 LEU A 16 3.990 12.093 10.067 1.00 72.01 H new ATOM 0 HD21 LEU A 16 2.273 9.554 10.365 1.00 15.12 H new ATOM 0 HD22 LEU A 16 1.610 11.153 9.949 1.00 15.12 H new ATOM 0 HD23 LEU A 16 1.297 9.756 8.891 1.00 15.12 H new ATOM 264 N VAL A 17 0.610 9.749 6.281 1.00 45.14 N ATOM 265 CA VAL A 17 -0.313 8.627 6.397 1.00 35.32 C ATOM 266 C VAL A 17 0.122 7.465 5.511 1.00 71.20 C ATOM 267 O VAL A 17 -0.084 6.301 5.851 1.00 23.33 O ATOM 268 CB VAL A 17 -1.747 9.039 6.015 1.00 53.24 C ATOM 269 CG1 VAL A 17 -2.239 10.160 6.918 1.00 63.12 C ATOM 270 CG2 VAL A 17 -1.812 9.454 4.554 1.00 21.42 C ATOM 0 H VAL A 17 0.159 10.651 6.130 1.00 45.14 H new ATOM 0 HA VAL A 17 -0.299 8.311 7.440 1.00 35.32 H new ATOM 0 HB VAL A 17 -2.402 8.179 6.153 1.00 53.24 H new ATOM 0 HG11 VAL A 17 -3.254 10.438 6.633 1.00 63.12 H new ATOM 0 HG12 VAL A 17 -2.233 9.822 7.954 1.00 63.12 H new ATOM 0 HG13 VAL A 17 -1.584 11.025 6.815 1.00 63.12 H new ATOM 0 HG21 VAL A 17 -2.833 9.742 4.303 1.00 21.42 H new ATOM 0 HG22 VAL A 17 -1.145 10.299 4.386 1.00 21.42 H new ATOM 0 HG23 VAL A 17 -1.505 8.619 3.925 1.00 21.42 H new ATOM 280 N ASN A 18 0.726 7.789 4.371 1.00 44.44 N ATOM 281 CA ASN A 18 1.191 6.772 3.436 1.00 71.43 C ATOM 282 C ASN A 18 1.991 5.693 4.160 1.00 22.40 C ATOM 283 O ASN A 18 1.978 4.529 3.763 1.00 32.04 O ATOM 284 CB ASN A 18 2.048 7.411 2.341 1.00 63.11 C ATOM 285 CG ASN A 18 1.231 7.817 1.130 1.00 11.21 C ATOM 286 OD1 ASN A 18 1.210 7.116 0.118 1.00 1.11 O ATOM 287 ND2 ASN A 18 0.553 8.954 1.228 1.00 52.43 N ATOM 0 H ASN A 18 0.904 8.748 4.073 1.00 44.44 H new ATOM 0 HA ASN A 18 0.318 6.306 2.979 1.00 71.43 H new ATOM 0 HB2 ASN A 18 2.554 8.288 2.745 1.00 63.11 H new ATOM 0 HB3 ASN A 18 2.823 6.709 2.034 1.00 63.11 H new ATOM 0 HD21 ASN A 18 -0.015 9.278 0.445 1.00 52.43 H new ATOM 0 HD22 ASN A 18 0.600 9.503 2.086 1.00 52.43 H new ATOM 294 N GLU A 19 2.685 6.090 5.221 1.00 41.33 N ATOM 295 CA GLU A 19 3.491 5.156 5.999 1.00 53.03 C ATOM 296 C GLU A 19 2.690 3.903 6.342 1.00 4.43 C ATOM 297 O GLU A 19 3.249 2.812 6.465 1.00 70.50 O ATOM 298 CB GLU A 19 3.988 5.824 7.284 1.00 75.53 C ATOM 299 CG GLU A 19 2.894 6.053 8.313 1.00 12.54 C ATOM 300 CD GLU A 19 3.269 7.107 9.337 1.00 51.32 C ATOM 301 OE1 GLU A 19 4.408 7.615 9.275 1.00 70.42 O ATOM 302 OE2 GLU A 19 2.424 7.422 10.201 1.00 42.34 O ATOM 0 H GLU A 19 2.706 7.051 5.562 1.00 41.33 H new ATOM 0 HA GLU A 19 4.350 4.864 5.394 1.00 53.03 H new ATOM 0 HB2 GLU A 19 4.768 5.205 7.727 1.00 75.53 H new ATOM 0 HB3 GLU A 19 4.445 6.781 7.033 1.00 75.53 H new ATOM 0 HG2 GLU A 19 1.979 6.355 7.804 1.00 12.54 H new ATOM 0 HG3 GLU A 19 2.679 5.115 8.825 1.00 12.54 H new ATOM 309 N ILE A 20 1.381 4.067 6.495 1.00 40.33 N ATOM 310 CA ILE A 20 0.505 2.949 6.823 1.00 0.43 C ATOM 311 C ILE A 20 0.784 1.750 5.924 1.00 51.24 C ATOM 312 O ILE A 20 0.792 0.606 6.381 1.00 44.40 O ATOM 313 CB ILE A 20 -0.979 3.340 6.693 1.00 3.13 C ATOM 314 CG1 ILE A 20 -1.875 2.182 7.138 1.00 62.11 C ATOM 315 CG2 ILE A 20 -1.297 3.744 5.261 1.00 2.23 C ATOM 316 CD1 ILE A 20 -1.965 2.029 8.640 1.00 41.04 C ATOM 0 H ILE A 20 0.903 4.963 6.397 1.00 40.33 H new ATOM 0 HA ILE A 20 0.712 2.679 7.859 1.00 0.43 H new ATOM 0 HB ILE A 20 -1.173 4.194 7.342 1.00 3.13 H new ATOM 0 HG12 ILE A 20 -2.877 2.333 6.736 1.00 62.11 H new ATOM 0 HG13 ILE A 20 -1.496 1.255 6.709 1.00 62.11 H new ATOM 0 HG21 ILE A 20 -2.349 4.018 5.185 1.00 2.23 H new ATOM 0 HG22 ILE A 20 -0.679 4.596 4.978 1.00 2.23 H new ATOM 0 HG23 ILE A 20 -1.090 2.908 4.593 1.00 2.23 H new ATOM 0 HD11 ILE A 20 -2.616 1.189 8.882 1.00 41.04 H new ATOM 0 HD12 ILE A 20 -0.971 1.846 9.047 1.00 41.04 H new ATOM 0 HD13 ILE A 20 -2.373 2.941 9.075 1.00 41.04 H new ATOM 328 N LEU A 21 1.014 2.019 4.644 1.00 55.10 N ATOM 329 CA LEU A 21 1.296 0.961 3.679 1.00 70.41 C ATOM 330 C LEU A 21 2.419 0.056 4.176 1.00 24.54 C ATOM 331 O LEU A 21 2.286 -1.167 4.184 1.00 64.33 O ATOM 332 CB LEU A 21 1.673 1.567 2.325 1.00 14.51 C ATOM 333 CG LEU A 21 0.654 2.527 1.712 1.00 55.34 C ATOM 334 CD1 LEU A 21 0.948 2.748 0.237 1.00 31.22 C ATOM 335 CD2 LEU A 21 -0.760 1.996 1.902 1.00 72.42 C ATOM 0 H LEU A 21 1.011 2.960 4.250 1.00 55.10 H new ATOM 0 HA LEU A 21 0.395 0.359 3.562 1.00 70.41 H new ATOM 0 HB2 LEU A 21 2.619 2.097 2.437 1.00 14.51 H new ATOM 0 HB3 LEU A 21 1.845 0.753 1.621 1.00 14.51 H new ATOM 0 HG LEU A 21 0.733 3.486 2.224 1.00 55.34 H new ATOM 0 HD11 LEU A 21 0.212 3.434 -0.182 1.00 31.22 H new ATOM 0 HD12 LEU A 21 1.945 3.173 0.124 1.00 31.22 H new ATOM 0 HD13 LEU A 21 0.898 1.796 -0.291 1.00 31.22 H new ATOM 0 HD21 LEU A 21 -1.473 2.692 1.460 1.00 72.42 H new ATOM 0 HD22 LEU A 21 -0.852 1.025 1.416 1.00 72.42 H new ATOM 0 HD23 LEU A 21 -0.969 1.891 2.967 1.00 72.42 H new ATOM 347 N ASN A 22 3.525 0.667 4.589 1.00 72.24 N ATOM 348 CA ASN A 22 4.671 -0.083 5.088 1.00 54.11 C ATOM 349 C ASN A 22 4.218 -1.283 5.915 1.00 53.30 C ATOM 350 O ASN A 22 4.400 -2.432 5.512 1.00 53.10 O ATOM 351 CB ASN A 22 5.571 0.822 5.934 1.00 32.41 C ATOM 352 CG ASN A 22 6.318 1.841 5.094 1.00 54.23 C ATOM 353 OD1 ASN A 22 6.030 3.118 5.321 1.00 44.43 O flip ATOM 354 ND2 ASN A 22 7.142 1.483 4.252 1.00 33.35 N flip ATOM 0 H ASN A 22 3.651 1.679 4.588 1.00 72.24 H new ATOM 0 HA ASN A 22 5.236 -0.447 4.230 1.00 54.11 H new ATOM 0 HB2 ASN A 22 4.965 1.341 6.677 1.00 32.41 H new ATOM 0 HB3 ASN A 22 6.288 0.209 6.480 1.00 32.41 H new ATOM 0 HD21 ASN A 22 7.330 0.490 4.113 1.00 33.35 H new ATOM 0 HD22 ASN A 22 7.636 2.179 3.694 1.00 33.35 H new ATOM 361 N HIS A 23 3.626 -1.007 7.073 1.00 44.21 N ATOM 362 CA HIS A 23 3.145 -2.064 7.956 1.00 52.22 C ATOM 363 C HIS A 23 2.136 -2.955 7.237 1.00 42.30 C ATOM 364 O HIS A 23 2.254 -4.180 7.255 1.00 32.32 O ATOM 365 CB HIS A 23 2.508 -1.460 9.208 1.00 13.51 C ATOM 366 CG HIS A 23 2.860 -0.020 9.424 1.00 5.55 C ATOM 367 ND1 HIS A 23 2.159 1.021 8.854 1.00 14.31 N ATOM 368 CD2 HIS A 23 3.847 0.549 10.157 1.00 75.11 C ATOM 369 CE1 HIS A 23 2.699 2.168 9.224 1.00 34.02 C ATOM 370 NE2 HIS A 23 3.724 1.910 10.015 1.00 11.35 N ATOM 0 H HIS A 23 3.468 -0.061 7.421 1.00 44.21 H new ATOM 0 HA HIS A 23 3.998 -2.675 8.250 1.00 52.22 H new ATOM 0 HB2 HIS A 23 1.424 -1.554 9.136 1.00 13.51 H new ATOM 0 HB3 HIS A 23 2.820 -2.036 10.079 1.00 13.51 H new ATOM 0 HD1 HIS A 23 1.349 0.921 8.242 1.00 14.31 H new ATOM 0 HD2 HIS A 23 4.591 0.030 10.743 1.00 75.11 H new ATOM 0 HE1 HIS A 23 2.360 3.150 8.930 1.00 34.02 H new ATOM 378 N MET A 24 1.146 -2.333 6.608 1.00 70.25 N ATOM 379 CA MET A 24 0.118 -3.070 5.883 1.00 33.23 C ATOM 380 C MET A 24 0.742 -4.143 4.996 1.00 73.35 C ATOM 381 O MET A 24 0.193 -5.234 4.845 1.00 14.04 O ATOM 382 CB MET A 24 -0.722 -2.115 5.034 1.00 63.42 C ATOM 383 CG MET A 24 -2.015 -1.681 5.705 1.00 74.13 C ATOM 384 SD MET A 24 -3.243 -3.000 5.765 1.00 33.53 S ATOM 385 CE MET A 24 -4.684 -2.095 6.324 1.00 74.14 C ATOM 0 H MET A 24 1.033 -1.320 6.585 1.00 70.25 H new ATOM 0 HA MET A 24 -0.527 -3.558 6.614 1.00 33.23 H new ATOM 0 HB2 MET A 24 -0.128 -1.231 4.802 1.00 63.42 H new ATOM 0 HB3 MET A 24 -0.959 -2.598 4.086 1.00 63.42 H new ATOM 0 HG2 MET A 24 -1.799 -1.345 6.719 1.00 74.13 H new ATOM 0 HG3 MET A 24 -2.430 -0.828 5.168 1.00 74.13 H new ATOM 0 HE1 MET A 24 -5.530 -2.776 6.411 1.00 74.14 H new ATOM 0 HE2 MET A 24 -4.478 -1.647 7.296 1.00 74.14 H new ATOM 0 HE3 MET A 24 -4.922 -1.310 5.606 1.00 74.14 H new ATOM 395 N LYS A 25 1.892 -3.826 4.412 1.00 64.30 N ATOM 396 CA LYS A 25 2.592 -4.762 3.539 1.00 44.34 C ATOM 397 C LYS A 25 2.699 -6.136 4.192 1.00 41.41 C ATOM 398 O LYS A 25 2.447 -7.158 3.554 1.00 1.34 O ATOM 399 CB LYS A 25 3.988 -4.233 3.206 1.00 11.21 C ATOM 400 CG LYS A 25 3.982 -2.849 2.581 1.00 11.30 C ATOM 401 CD LYS A 25 4.664 -2.847 1.223 1.00 34.21 C ATOM 402 CE LYS A 25 6.165 -2.643 1.353 1.00 3.53 C ATOM 403 NZ LYS A 25 6.817 -2.452 0.029 1.00 20.32 N ATOM 0 H LYS A 25 2.360 -2.927 4.527 1.00 64.30 H new ATOM 0 HA LYS A 25 2.019 -4.861 2.617 1.00 44.34 H new ATOM 0 HB2 LYS A 25 4.585 -4.208 4.118 1.00 11.21 H new ATOM 0 HB3 LYS A 25 4.477 -4.928 2.524 1.00 11.21 H new ATOM 0 HG2 LYS A 25 2.954 -2.502 2.473 1.00 11.30 H new ATOM 0 HG3 LYS A 25 4.488 -2.147 3.244 1.00 11.30 H new ATOM 0 HD2 LYS A 25 4.467 -3.791 0.714 1.00 34.21 H new ATOM 0 HD3 LYS A 25 4.241 -2.056 0.603 1.00 34.21 H new ATOM 0 HE2 LYS A 25 6.360 -1.774 1.982 1.00 3.53 H new ATOM 0 HE3 LYS A 25 6.606 -3.505 1.854 1.00 3.53 H new ATOM 0 HZ1 LYS A 25 7.840 -2.316 0.162 1.00 20.32 H new ATOM 0 HZ2 LYS A 25 6.653 -3.291 -0.563 1.00 20.32 H new ATOM 0 HZ3 LYS A 25 6.415 -1.615 -0.439 1.00 20.32 H new ATOM 417 N ARG A 26 3.073 -6.153 5.468 1.00 25.34 N ATOM 418 CA ARG A 26 3.213 -7.402 6.206 1.00 42.53 C ATOM 419 C ARG A 26 1.990 -8.292 6.007 1.00 52.21 C ATOM 420 O ARG A 26 2.109 -9.512 5.903 1.00 12.13 O ATOM 421 CB ARG A 26 3.413 -7.118 7.697 1.00 12.33 C ATOM 422 CG ARG A 26 4.682 -6.342 8.004 1.00 5.22 C ATOM 423 CD ARG A 26 5.004 -6.365 9.490 1.00 45.15 C ATOM 424 NE ARG A 26 5.940 -7.432 9.832 1.00 32.44 N ATOM 425 CZ ARG A 26 6.639 -7.464 10.961 1.00 64.12 C ATOM 426 NH1 ARG A 26 6.507 -6.492 11.853 1.00 45.41 N ATOM 427 NH2 ARG A 26 7.470 -8.469 11.200 1.00 10.41 N ATOM 0 H ARG A 26 3.284 -5.316 6.011 1.00 25.34 H new ATOM 0 HA ARG A 26 4.088 -7.926 5.821 1.00 42.53 H new ATOM 0 HB2 ARG A 26 2.556 -6.558 8.070 1.00 12.33 H new ATOM 0 HB3 ARG A 26 3.436 -8.064 8.238 1.00 12.33 H new ATOM 0 HG2 ARG A 26 5.514 -6.768 7.444 1.00 5.22 H new ATOM 0 HG3 ARG A 26 4.568 -5.310 7.671 1.00 5.22 H new ATOM 0 HD2 ARG A 26 5.427 -5.404 9.784 1.00 45.15 H new ATOM 0 HD3 ARG A 26 4.083 -6.495 10.058 1.00 45.15 H new ATOM 0 HE ARG A 26 6.064 -8.195 9.167 1.00 32.44 H new ATOM 0 HH11 ARG A 26 5.868 -5.718 11.673 1.00 45.41 H new ATOM 0 HH12 ARG A 26 7.045 -6.518 12.719 1.00 45.41 H new ATOM 0 HH21 ARG A 26 7.573 -9.219 10.516 1.00 10.41 H new ATOM 0 HH22 ARG A 26 8.006 -8.492 12.067 1.00 10.41 H new