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 X(o=0,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= -1.64 K(o=-1.6,f=-3.6!) 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 2.101 11.759 5.606 1.00 34.53 N ATOM 246 CA LEU A 16 2.696 10.732 6.455 1.00 53.11 C ATOM 247 C LEU A 16 1.844 9.467 6.455 1.00 43.44 C ATOM 248 O LEU A 16 2.364 8.355 6.552 1.00 64.42 O ATOM 249 CB LEU A 16 2.856 11.253 7.884 1.00 64.14 C ATOM 250 CG LEU A 16 3.890 10.534 8.749 1.00 11.03 C ATOM 251 CD1 LEU A 16 5.270 10.622 8.116 1.00 70.11 C ATOM 252 CD2 LEU A 16 3.908 11.117 10.155 1.00 41.20 C ATOM 0 HA LEU A 16 3.679 10.487 6.053 1.00 53.11 H new ATOM 0 HB2 LEU A 16 3.123 12.309 7.837 1.00 64.14 H new ATOM 0 HB3 LEU A 16 1.889 11.191 8.382 1.00 64.14 H new ATOM 0 HG LEU A 16 3.610 9.483 8.817 1.00 11.03 H new ATOM 0 HD11 LEU A 16 5.993 10.104 8.746 1.00 70.11 H new ATOM 0 HD12 LEU A 16 5.249 10.157 7.131 1.00 70.11 H new ATOM 0 HD13 LEU A 16 5.559 11.668 8.017 1.00 70.11 H new ATOM 0 HD21 LEU A 16 4.650 10.593 10.757 1.00 41.20 H new ATOM 0 HD22 LEU A 16 4.162 12.176 10.107 1.00 41.20 H new ATOM 0 HD23 LEU A 16 2.924 11.001 10.610 1.00 41.20 H new ATOM 264 N VAL A 17 0.531 9.643 6.346 1.00 40.35 N ATOM 265 CA VAL A 17 -0.393 8.516 6.331 1.00 73.44 C ATOM 266 C VAL A 17 0.069 7.439 5.355 1.00 33.11 C ATOM 267 O VAL A 17 -0.145 6.249 5.581 1.00 3.04 O ATOM 268 CB VAL A 17 -1.817 8.963 5.947 1.00 1.32 C ATOM 269 CG1 VAL A 17 -2.339 9.991 6.939 1.00 3.20 C ATOM 270 CG2 VAL A 17 -1.838 9.517 4.530 1.00 44.20 C ATOM 0 H VAL A 17 0.083 10.556 6.267 1.00 40.35 H new ATOM 0 HA VAL A 17 -0.408 8.106 7.341 1.00 73.44 H new ATOM 0 HB VAL A 17 -2.474 8.094 5.982 1.00 1.32 H new ATOM 0 HG11 VAL A 17 -3.346 10.295 6.652 1.00 3.20 H new ATOM 0 HG12 VAL A 17 -2.363 9.554 7.937 1.00 3.20 H new ATOM 0 HG13 VAL A 17 -1.683 10.862 6.940 1.00 3.20 H new ATOM 0 HG21 VAL A 17 -2.851 9.828 4.276 1.00 44.20 H new ATOM 0 HG22 VAL A 17 -1.168 10.375 4.465 1.00 44.20 H new ATOM 0 HG23 VAL A 17 -1.509 8.746 3.833 1.00 44.20 H new ATOM 280 N ASN A 18 0.705 7.867 4.269 1.00 14.14 N ATOM 281 CA ASN A 18 1.200 6.938 3.258 1.00 44.24 C ATOM 282 C ASN A 18 1.986 5.800 3.902 1.00 63.44 C ATOM 283 O ASN A 18 1.974 4.671 3.414 1.00 52.42 O ATOM 284 CB ASN A 18 2.080 7.674 2.246 1.00 44.25 C ATOM 285 CG ASN A 18 1.295 8.165 1.046 1.00 75.43 C ATOM 286 OD1 ASN A 18 1.440 7.645 -0.061 1.00 24.21 O ATOM 287 ND2 ASN A 18 0.456 9.173 1.259 1.00 1.42 N ATOM 0 H ASN A 18 0.890 8.849 4.066 1.00 14.14 H new ATOM 0 HA ASN A 18 0.341 6.513 2.740 1.00 44.24 H new ATOM 0 HB2 ASN A 18 2.559 8.522 2.735 1.00 44.25 H new ATOM 0 HB3 ASN A 18 2.875 7.009 1.909 1.00 44.25 H new ATOM 0 HD21 ASN A 18 -0.099 9.546 0.489 1.00 1.42 H new ATOM 0 HD22 ASN A 18 0.367 9.574 2.193 1.00 1.42 H new ATOM 294 N GLU A 19 2.670 6.109 5.000 1.00 30.01 N ATOM 295 CA GLU A 19 3.463 5.112 5.710 1.00 74.14 C ATOM 296 C GLU A 19 2.657 3.836 5.936 1.00 41.13 C ATOM 297 O GLU A 19 3.219 2.746 6.050 1.00 43.35 O ATOM 298 CB GLU A 19 3.943 5.671 7.051 1.00 52.51 C ATOM 299 CG GLU A 19 2.944 5.480 8.181 1.00 65.32 C ATOM 300 CD GLU A 19 3.188 6.428 9.340 1.00 50.42 C ATOM 301 OE1 GLU A 19 4.229 7.119 9.331 1.00 43.44 O ATOM 302 OE2 GLU A 19 2.339 6.478 10.254 1.00 23.23 O ATOM 0 H GLU A 19 2.691 7.040 5.416 1.00 30.01 H new ATOM 0 HA GLU A 19 4.330 4.869 5.095 1.00 74.14 H new ATOM 0 HB2 GLU A 19 4.882 5.188 7.322 1.00 52.51 H new ATOM 0 HB3 GLU A 19 4.153 6.735 6.938 1.00 52.51 H new ATOM 0 HG2 GLU A 19 1.935 5.632 7.798 1.00 65.32 H new ATOM 0 HG3 GLU A 19 2.998 4.452 8.539 1.00 65.32 H new ATOM 309 N ILE A 20 1.337 3.980 6.001 1.00 23.32 N ATOM 310 CA ILE A 20 0.454 2.841 6.214 1.00 35.14 C ATOM 311 C ILE A 20 0.823 1.681 5.295 1.00 10.01 C ATOM 312 O ILE A 20 0.819 0.521 5.710 1.00 14.32 O ATOM 313 CB ILE A 20 -1.019 3.219 5.978 1.00 52.44 C ATOM 314 CG1 ILE A 20 -1.928 2.021 6.260 1.00 11.24 C ATOM 315 CG2 ILE A 20 -1.218 3.717 4.554 1.00 13.10 C ATOM 316 CD1 ILE A 20 -2.788 2.191 7.493 1.00 72.14 C ATOM 0 H ILE A 20 0.856 4.875 5.909 1.00 23.32 H new ATOM 0 HA ILE A 20 0.580 2.534 7.252 1.00 35.14 H new ATOM 0 HB ILE A 20 -1.285 4.023 6.664 1.00 52.44 H new ATOM 0 HG12 ILE A 20 -2.573 1.854 5.397 1.00 11.24 H new ATOM 0 HG13 ILE A 20 -1.313 1.128 6.376 1.00 11.24 H new ATOM 0 HG21 ILE A 20 -2.265 3.980 4.404 1.00 13.10 H new ATOM 0 HG22 ILE A 20 -0.595 4.596 4.385 1.00 13.10 H new ATOM 0 HG23 ILE A 20 -0.936 2.933 3.852 1.00 13.10 H new ATOM 0 HD11 ILE A 20 -3.406 1.304 7.631 1.00 72.14 H new ATOM 0 HD12 ILE A 20 -2.150 2.328 8.366 1.00 72.14 H new ATOM 0 HD13 ILE A 20 -3.429 3.064 7.372 1.00 72.14 H new ATOM 328 N LEU A 21 1.143 2.001 4.046 1.00 54.21 N ATOM 329 CA LEU A 21 1.516 0.986 3.067 1.00 11.24 C ATOM 330 C LEU A 21 2.588 0.057 3.629 1.00 33.34 C ATOM 331 O LEU A 21 2.505 -1.162 3.485 1.00 72.25 O ATOM 332 CB LEU A 21 2.021 1.647 1.784 1.00 75.24 C ATOM 333 CG LEU A 21 3.267 2.522 1.924 1.00 42.42 C ATOM 334 CD1 LEU A 21 4.522 1.712 1.635 1.00 74.53 C ATOM 335 CD2 LEU A 21 3.181 3.726 0.997 1.00 21.03 C ATOM 0 H LEU A 21 1.152 2.956 3.687 1.00 54.21 H new ATOM 0 HA LEU A 21 0.630 0.394 2.838 1.00 11.24 H new ATOM 0 HB2 LEU A 21 2.231 0.865 1.055 1.00 75.24 H new ATOM 0 HB3 LEU A 21 1.217 2.258 1.373 1.00 75.24 H new ATOM 0 HG LEU A 21 3.321 2.884 2.951 1.00 42.42 H new ATOM 0 HD11 LEU A 21 5.399 2.351 1.739 1.00 74.53 H new ATOM 0 HD12 LEU A 21 4.591 0.883 2.340 1.00 74.53 H new ATOM 0 HD13 LEU A 21 4.477 1.321 0.619 1.00 74.53 H new ATOM 0 HD21 LEU A 21 4.076 4.337 1.110 1.00 21.03 H new ATOM 0 HD22 LEU A 21 3.102 3.385 -0.035 1.00 21.03 H new ATOM 0 HD23 LEU A 21 2.302 4.319 1.251 1.00 21.03 H new ATOM 347 N ASN A 22 3.594 0.642 4.272 1.00 52.14 N ATOM 348 CA ASN A 22 4.681 -0.133 4.856 1.00 24.24 C ATOM 349 C ASN A 22 4.139 -1.252 5.741 1.00 55.15 C ATOM 350 O ASN A 22 4.301 -2.434 5.435 1.00 61.34 O ATOM 351 CB ASN A 22 5.601 0.776 5.674 1.00 31.31 C ATOM 352 CG ASN A 22 7.005 0.841 5.104 1.00 31.24 C ATOM 353 OD1 ASN A 22 7.728 -0.156 5.087 1.00 54.24 O ATOM 354 ND2 ASN A 22 7.399 2.019 4.633 1.00 52.14 N ATOM 0 H ASN A 22 3.678 1.650 4.401 1.00 52.14 H new ATOM 0 HA ASN A 22 5.251 -0.581 4.042 1.00 24.24 H new ATOM 0 HB2 ASN A 22 5.179 1.780 5.708 1.00 31.31 H new ATOM 0 HB3 ASN A 22 5.645 0.414 6.701 1.00 31.31 H new ATOM 0 HD21 ASN A 22 8.333 2.123 4.237 1.00 52.14 H new ATOM 0 HD22 ASN A 22 6.767 2.819 4.667 1.00 52.14 H new ATOM 361 N HIS A 23 3.491 -0.871 6.838 1.00 34.14 N ATOM 362 CA HIS A 23 2.922 -1.841 7.765 1.00 1.44 C ATOM 363 C HIS A 23 2.038 -2.844 7.029 1.00 25.11 C ATOM 364 O HIS A 23 2.050 -4.037 7.332 1.00 24.42 O ATOM 365 CB HIS A 23 2.113 -1.129 8.849 1.00 44.13 C ATOM 366 CG HIS A 23 0.633 -1.308 8.706 1.00 13.42 C ATOM 367 ND1 HIS A 23 -0.175 -0.406 8.046 1.00 34.43 N ATOM 368 CD2 HIS A 23 -0.186 -2.295 9.141 1.00 63.51 C ATOM 369 CE1 HIS A 23 -1.426 -0.828 8.083 1.00 21.34 C ATOM 370 NE2 HIS A 23 -1.460 -1.972 8.741 1.00 12.14 N ATOM 0 H HIS A 23 3.347 0.103 7.106 1.00 34.14 H new ATOM 0 HA HIS A 23 3.743 -2.383 8.233 1.00 1.44 H new ATOM 0 HB2 HIS A 23 2.423 -1.501 9.826 1.00 44.13 H new ATOM 0 HB3 HIS A 23 2.346 -0.064 8.825 1.00 44.13 H new ATOM 0 HD1 HIS A 23 0.144 0.453 7.599 1.00 34.43 H new ATOM 0 HD2 HIS A 23 0.108 -3.172 9.698 1.00 63.51 H new ATOM 0 HE1 HIS A 23 -2.276 -0.323 7.649 1.00 21.34 H new ATOM 378 N MET A 24 1.272 -2.350 6.062 1.00 21.40 N ATOM 379 CA MET A 24 0.382 -3.202 5.282 1.00 12.31 C ATOM 380 C MET A 24 1.131 -4.412 4.732 1.00 61.04 C ATOM 381 O MET A 24 0.555 -5.486 4.559 1.00 32.52 O ATOM 382 CB MET A 24 -0.243 -2.409 4.134 1.00 71.35 C ATOM 383 CG MET A 24 -1.750 -2.250 4.253 1.00 53.03 C ATOM 384 SD MET A 24 -2.655 -3.392 3.190 1.00 64.34 S ATOM 385 CE MET A 24 -4.332 -3.125 3.757 1.00 4.51 C ATOM 0 H MET A 24 1.250 -1.365 5.800 1.00 21.40 H new ATOM 0 HA MET A 24 -0.410 -3.556 5.941 1.00 12.31 H new ATOM 0 HB2 MET A 24 0.216 -1.421 4.094 1.00 71.35 H new ATOM 0 HB3 MET A 24 -0.012 -2.906 3.192 1.00 71.35 H new ATOM 0 HG2 MET A 24 -2.048 -2.411 5.289 1.00 53.03 H new ATOM 0 HG3 MET A 24 -2.025 -1.227 3.998 1.00 53.03 H new ATOM 0 HE1 MET A 24 -5.013 -3.763 3.193 1.00 4.51 H new ATOM 0 HE2 MET A 24 -4.401 -3.369 4.817 1.00 4.51 H new ATOM 0 HE3 MET A 24 -4.605 -2.081 3.607 1.00 4.51 H new ATOM 395 N LYS A 25 2.419 -4.231 4.459 1.00 63.12 N ATOM 396 CA LYS A 25 3.248 -5.306 3.929 1.00 22.14 C ATOM 397 C LYS A 25 3.060 -6.586 4.738 1.00 11.22 C ATOM 398 O LYS A 25 2.848 -7.661 4.176 1.00 31.34 O ATOM 399 CB LYS A 25 4.722 -4.895 3.941 1.00 71.23 C ATOM 400 CG LYS A 25 5.047 -3.771 2.973 1.00 61.32 C ATOM 401 CD LYS A 25 5.174 -4.282 1.548 1.00 73.44 C ATOM 402 CE LYS A 25 4.999 -3.159 0.536 1.00 32.21 C ATOM 403 NZ LYS A 25 6.216 -2.307 0.436 1.00 70.41 N ATOM 0 H LYS A 25 2.911 -3.348 4.597 1.00 63.12 H new ATOM 0 HA LYS A 25 2.939 -5.497 2.901 1.00 22.14 H new ATOM 0 HB2 LYS A 25 4.996 -4.585 4.950 1.00 71.23 H new ATOM 0 HB3 LYS A 25 5.335 -5.763 3.696 1.00 71.23 H new ATOM 0 HG2 LYS A 25 4.266 -3.012 3.020 1.00 61.32 H new ATOM 0 HG3 LYS A 25 5.978 -3.290 3.272 1.00 61.32 H new ATOM 0 HD2 LYS A 25 6.151 -4.747 1.412 1.00 73.44 H new ATOM 0 HD3 LYS A 25 4.426 -5.054 1.369 1.00 73.44 H new ATOM 0 HE2 LYS A 25 4.772 -3.584 -0.442 1.00 32.21 H new ATOM 0 HE3 LYS A 25 4.147 -2.542 0.822 1.00 32.21 H new ATOM 0 HZ1 LYS A 25 6.056 -1.554 -0.263 1.00 70.41 H new ATOM 0 HZ2 LYS A 25 6.419 -1.881 1.363 1.00 70.41 H new ATOM 0 HZ3 LYS A 25 7.024 -2.890 0.139 1.00 70.41 H new ATOM 417 N ARG A 26 3.138 -6.464 6.059 1.00 72.45 N ATOM 418 CA ARG A 26 2.977 -7.611 6.943 1.00 43.22 C ATOM 419 C ARG A 26 1.741 -8.420 6.564 1.00 43.43 C ATOM 420 O ARG A 26 1.828 -9.620 6.305 1.00 42.24 O ATOM 421 CB ARG A 26 2.870 -7.149 8.398 1.00 63.31 C ATOM 422 CG ARG A 26 4.215 -6.871 9.049 1.00 5.40 C ATOM 423 CD ARG A 26 4.049 -6.244 10.425 1.00 11.32 C ATOM 424 NE ARG A 26 3.470 -7.179 11.387 1.00 33.51 N ATOM 425 CZ ARG A 26 3.410 -6.947 12.693 1.00 60.41 C ATOM 426 NH1 ARG A 26 3.890 -5.816 13.191 1.00 71.03 N ATOM 427 NH2 ARG A 26 2.868 -7.846 13.503 1.00 1.24 N ATOM 0 H ARG A 26 3.312 -5.582 6.540 1.00 72.45 H new ATOM 0 HA ARG A 26 3.855 -8.248 6.834 1.00 43.22 H new ATOM 0 HB2 ARG A 26 2.262 -6.245 8.440 1.00 63.31 H new ATOM 0 HB3 ARG A 26 2.347 -7.912 8.975 1.00 63.31 H new ATOM 0 HG2 ARG A 26 4.777 -7.801 9.137 1.00 5.40 H new ATOM 0 HG3 ARG A 26 4.798 -6.205 8.412 1.00 5.40 H new ATOM 0 HD2 ARG A 26 5.019 -5.905 10.788 1.00 11.32 H new ATOM 0 HD3 ARG A 26 3.412 -5.363 10.347 1.00 11.32 H new ATOM 0 HE ARG A 26 3.091 -8.058 11.036 1.00 33.51 H new ATOM 0 HH11 ARG A 26 4.307 -5.122 12.571 1.00 71.03 H new ATOM 0 HH12 ARG A 26 3.843 -5.640 14.195 1.00 71.03 H new ATOM 0 HH21 ARG A 26 2.497 -8.717 13.123 1.00 1.24 H new ATOM 0 HH22 ARG A 26 2.822 -7.667 14.506 1.00 1.24 H new