USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=0 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 Single : A 16 ASN : amide:sc= -0.796 K(o=-0.8,f=-2.9!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 221 N LEU A 15 27.851 0.490 -5.754 1.00 0.00 N ATOM 222 CA LEU A 15 28.366 -0.829 -5.275 1.00 0.00 C ATOM 223 C LEU A 15 28.749 -0.748 -3.794 1.00 0.00 C ATOM 224 O LEU A 15 29.574 -1.502 -3.317 1.00 0.00 O ATOM 225 CB LEU A 15 29.595 -1.220 -6.095 1.00 0.00 C ATOM 226 CG LEU A 15 29.456 -0.670 -7.515 1.00 0.00 C ATOM 227 CD1 LEU A 15 30.508 -1.314 -8.415 1.00 0.00 C ATOM 228 CD2 LEU A 15 28.057 -0.992 -8.048 1.00 0.00 C ATOM 0 HA LEU A 15 27.584 -1.578 -5.396 1.00 0.00 H new ATOM 0 HB2 LEU A 15 30.498 -0.826 -5.628 1.00 0.00 H new ATOM 0 HB3 LEU A 15 29.697 -2.305 -6.122 1.00 0.00 H new ATOM 0 HG LEU A 15 29.602 0.410 -7.505 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.410 -0.922 -9.427 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.503 -1.086 -8.033 1.00 0.00 H new ATOM 0 HD13 LEU A 15 30.364 -2.394 -8.428 1.00 0.00 H new ATOM 0 HD21 LEU A 15 27.954 -0.601 -9.060 1.00 0.00 H new ATOM 0 HD22 LEU A 15 27.912 -2.072 -8.060 1.00 0.00 H new ATOM 0 HD23 LEU A 15 27.308 -0.532 -7.404 1.00 0.00 H new ATOM 240 N ASN A 16 28.154 0.148 -3.062 1.00 0.00 N ATOM 241 CA ASN A 16 28.480 0.263 -1.614 1.00 0.00 C ATOM 242 C ASN A 16 27.777 -0.863 -0.852 1.00 0.00 C ATOM 243 O ASN A 16 28.142 -1.200 0.257 1.00 0.00 O ATOM 244 CB ASN A 16 27.998 1.615 -1.086 1.00 0.00 C ATOM 245 CG ASN A 16 28.239 1.689 0.423 1.00 0.00 C ATOM 246 OD1 ASN A 16 29.099 1.008 0.946 1.00 0.00 O ATOM 247 ND2 ASN A 16 27.512 2.493 1.150 1.00 0.00 N ATOM 0 H ASN A 16 27.455 0.807 -3.403 1.00 0.00 H new ATOM 0 HA ASN A 16 29.558 0.186 -1.473 1.00 0.00 H new ATOM 0 HB2 ASN A 16 28.527 2.424 -1.590 1.00 0.00 H new ATOM 0 HB3 ASN A 16 26.938 1.745 -1.302 1.00 0.00 H new ATOM 0 HD21 ASN A 16 27.666 2.550 2.157 1.00 0.00 H new ATOM 0 HD22 ASN A 16 26.790 3.065 0.711 1.00 0.00 H new ATOM 254 N GLU A 17 26.766 -1.444 -1.441 1.00 0.00 N ATOM 255 CA GLU A 17 26.034 -2.548 -0.755 1.00 0.00 C ATOM 256 C GLU A 17 26.934 -3.785 -0.665 1.00 0.00 C ATOM 257 O GLU A 17 26.861 -4.547 0.279 1.00 0.00 O ATOM 258 CB GLU A 17 24.763 -2.888 -1.540 1.00 0.00 C ATOM 259 CG GLU A 17 25.121 -3.236 -2.989 1.00 0.00 C ATOM 260 CD GLU A 17 23.899 -3.016 -3.886 1.00 0.00 C ATOM 261 OE1 GLU A 17 23.456 -3.914 -4.575 1.00 0.00 O ATOM 0 H GLU A 17 26.415 -1.202 -2.368 1.00 0.00 H new ATOM 0 HA GLU A 17 25.760 -2.230 0.251 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.250 -3.728 -1.072 1.00 0.00 H new ATOM 0 HB3 GLU A 17 24.075 -2.042 -1.519 1.00 0.00 H new ATOM 0 HG2 GLU A 17 25.951 -2.616 -3.328 1.00 0.00 H new ATOM 0 HG3 GLU A 17 25.451 -4.273 -3.054 1.00 0.00 H new ATOM 287 N GLU A 19 30.328 -3.521 -0.938 1.00 0.00 N ATOM 288 CA GLU A 19 31.713 -3.007 -0.749 1.00 0.00 C ATOM 289 C GLU A 19 32.178 -3.357 0.664 1.00 0.00 C ATOM 290 O GLU A 19 33.355 -3.366 0.960 1.00 0.00 O ATOM 291 CB GLU A 19 31.731 -1.490 -0.936 1.00 0.00 C ATOM 292 CG GLU A 19 32.916 -1.098 -1.821 1.00 0.00 C ATOM 293 CD GLU A 19 32.796 -1.800 -3.175 1.00 0.00 C ATOM 294 OE1 GLU A 19 31.882 -1.470 -3.913 1.00 0.00 O ATOM 295 OE2 GLU A 19 33.620 -2.657 -3.452 1.00 0.00 O ATOM 0 HA GLU A 19 32.379 -3.461 -1.482 1.00 0.00 H new ATOM 0 HB2 GLU A 19 30.798 -1.158 -1.392 1.00 0.00 H new ATOM 0 HB3 GLU A 19 31.807 -0.995 0.032 1.00 0.00 H new ATOM 0 HG2 GLU A 19 32.938 -0.017 -1.960 1.00 0.00 H new ATOM 0 HG3 GLU A 19 33.852 -1.376 -1.337 1.00 0.00 H new ATOM 302 N ARG A 20 31.255 -3.657 1.537 1.00 0.00 N ATOM 303 CA ARG A 20 31.634 -4.023 2.928 1.00 0.00 C ATOM 304 C ARG A 20 31.980 -5.500 2.964 1.00 0.00 C ATOM 305 O ARG A 20 32.980 -5.871 3.512 1.00 0.00 O ATOM 306 CB ARG A 20 30.472 -3.721 3.876 1.00 0.00 C ATOM 307 CG ARG A 20 29.834 -2.386 3.484 1.00 0.00 C ATOM 308 CD ARG A 20 28.789 -1.989 4.528 1.00 0.00 C ATOM 309 NE ARG A 20 28.859 -0.519 4.762 1.00 0.00 N ATOM 310 CZ ARG A 20 27.856 0.246 4.428 1.00 0.00 C ATOM 311 NH1 ARG A 20 27.171 -0.009 3.348 1.00 0.00 N ATOM 312 NH2 ARG A 20 27.539 1.268 5.175 1.00 0.00 N ATOM 0 H ARG A 20 30.253 -3.664 1.345 1.00 0.00 H new ATOM 0 HA ARG A 20 32.498 -3.441 3.249 1.00 0.00 H new ATOM 0 HB2 ARG A 20 29.731 -4.519 3.828 1.00 0.00 H new ATOM 0 HB3 ARG A 20 30.829 -3.679 4.905 1.00 0.00 H new ATOM 0 HG2 ARG A 20 30.600 -1.614 3.410 1.00 0.00 H new ATOM 0 HG3 ARG A 20 29.368 -2.469 2.502 1.00 0.00 H new ATOM 0 HD2 ARG A 20 27.792 -2.267 4.185 1.00 0.00 H new ATOM 0 HD3 ARG A 20 28.967 -2.526 5.460 1.00 0.00 H new ATOM 0 HE ARG A 20 29.693 -0.110 5.184 1.00 0.00 H new ATOM 0 HH11 ARG A 20 27.419 -0.807 2.763 1.00 0.00 H new ATOM 0 HH12 ARG A 20 26.387 0.590 3.088 1.00 0.00 H new ATOM 0 HH21 ARG A 20 28.075 1.468 6.019 1.00 0.00 H new ATOM 0 HH22 ARG A 20 26.755 1.866 4.915 1.00 0.00 H new ATOM 326 N VAL A 21 31.216 -6.357 2.342 1.00 0.00 N ATOM 327 CA VAL A 21 31.615 -7.798 2.344 1.00 0.00 C ATOM 328 C VAL A 21 33.119 -7.848 2.051 1.00 0.00 C ATOM 329 O VAL A 21 33.832 -8.733 2.482 1.00 0.00 O ATOM 330 CB VAL A 21 30.829 -8.558 1.271 1.00 0.00 C ATOM 331 CG1 VAL A 21 29.330 -8.394 1.524 1.00 0.00 C ATOM 332 CG2 VAL A 21 31.173 -7.996 -0.111 1.00 0.00 C ATOM 0 H VAL A 21 30.354 -6.133 1.844 1.00 0.00 H new ATOM 0 HA VAL A 21 31.399 -8.266 3.304 1.00 0.00 H new ATOM 0 HB VAL A 21 31.093 -9.615 1.311 1.00 0.00 H new ATOM 0 HG11 VAL A 21 28.771 -8.935 0.760 1.00 0.00 H new ATOM 0 HG12 VAL A 21 29.081 -8.793 2.507 1.00 0.00 H new ATOM 0 HG13 VAL A 21 29.068 -7.337 1.485 1.00 0.00 H new ATOM 0 HG21 VAL A 21 30.613 -8.537 -0.874 1.00 0.00 H new ATOM 0 HG22 VAL A 21 30.910 -6.939 -0.150 1.00 0.00 H new ATOM 0 HG23 VAL A 21 32.241 -8.111 -0.295 1.00 0.00 H new ATOM 342 N GLU A 22 33.599 -6.842 1.365 1.00 0.00 N ATOM 343 CA GLU A 22 35.047 -6.727 1.071 1.00 0.00 C ATOM 344 C GLU A 22 35.770 -6.401 2.372 1.00 0.00 C ATOM 345 O GLU A 22 36.581 -7.152 2.875 1.00 0.00 O ATOM 346 CB GLU A 22 35.250 -5.549 0.087 1.00 0.00 C ATOM 347 CG GLU A 22 36.406 -4.620 0.538 1.00 0.00 C ATOM 348 CD GLU A 22 37.022 -3.935 -0.684 1.00 0.00 C ATOM 349 OE1 GLU A 22 37.774 -4.589 -1.389 1.00 0.00 O ATOM 350 OE2 GLU A 22 36.732 -2.769 -0.895 1.00 0.00 O ATOM 0 H GLU A 22 33.030 -6.082 0.991 1.00 0.00 H new ATOM 0 HA GLU A 22 35.430 -7.653 0.641 1.00 0.00 H new ATOM 0 HB2 GLU A 22 35.463 -5.939 -0.908 1.00 0.00 H new ATOM 0 HB3 GLU A 22 34.328 -4.973 0.013 1.00 0.00 H new ATOM 0 HG2 GLU A 22 36.033 -3.872 1.237 1.00 0.00 H new ATOM 0 HG3 GLU A 22 37.166 -5.198 1.065 1.00 0.00 H new ATOM 357 N TRP A 23 35.493 -5.233 2.874 1.00 0.00 N ATOM 358 CA TRP A 23 36.157 -4.757 4.096 1.00 0.00 C ATOM 359 C TRP A 23 35.795 -5.689 5.246 1.00 0.00 C ATOM 360 O TRP A 23 36.662 -6.234 5.897 1.00 0.00 O ATOM 361 CB TRP A 23 35.772 -3.273 4.283 1.00 0.00 C ATOM 362 CG TRP A 23 34.578 -3.023 5.153 1.00 0.00 C ATOM 363 CD1 TRP A 23 33.495 -2.313 4.778 1.00 0.00 C ATOM 364 CD2 TRP A 23 34.363 -3.386 6.529 1.00 0.00 C ATOM 365 NE1 TRP A 23 32.626 -2.215 5.852 1.00 0.00 N ATOM 366 CE2 TRP A 23 33.124 -2.861 6.963 1.00 0.00 C ATOM 367 CE3 TRP A 23 35.124 -4.112 7.420 1.00 0.00 C ATOM 368 CZ2 TRP A 23 32.667 -3.054 8.269 1.00 0.00 C ATOM 369 CZ3 TRP A 23 34.682 -4.323 8.738 1.00 0.00 C ATOM 370 CH2 TRP A 23 33.454 -3.789 9.164 1.00 0.00 C ATOM 0 H TRP A 23 34.819 -4.581 2.474 1.00 0.00 H new ATOM 0 HA TRP A 23 37.245 -4.786 4.044 1.00 0.00 H new ATOM 0 HB2 TRP A 23 36.626 -2.744 4.707 1.00 0.00 H new ATOM 0 HB3 TRP A 23 35.583 -2.838 3.302 1.00 0.00 H new ATOM 0 HD1 TRP A 23 33.331 -1.889 3.798 1.00 0.00 H new ATOM 0 HE1 TRP A 23 31.731 -1.727 5.824 1.00 0.00 H new ATOM 0 HE3 TRP A 23 36.071 -4.523 7.102 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 31.720 -2.642 8.584 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 35.287 -4.897 9.424 1.00 0.00 H new ATOM 0 HH2 TRP A 23 33.118 -3.945 10.179 1.00 0.00 H new ATOM 381 N LEU A 24 34.538 -5.905 5.468 1.00 0.00 N ATOM 382 CA LEU A 24 34.085 -6.851 6.531 1.00 0.00 C ATOM 383 C LEU A 24 35.093 -8.000 6.677 1.00 0.00 C ATOM 384 O LEU A 24 35.335 -8.493 7.761 1.00 0.00 O ATOM 385 CB LEU A 24 32.744 -7.436 6.082 1.00 0.00 C ATOM 386 CG LEU A 24 31.599 -6.852 6.903 1.00 0.00 C ATOM 387 CD1 LEU A 24 31.749 -5.338 6.959 1.00 0.00 C ATOM 388 CD2 LEU A 24 30.268 -7.197 6.234 1.00 0.00 C ATOM 0 H LEU A 24 33.782 -5.459 4.949 1.00 0.00 H new ATOM 0 HA LEU A 24 33.997 -6.330 7.485 1.00 0.00 H new ATOM 0 HB2 LEU A 24 32.585 -7.224 5.025 1.00 0.00 H new ATOM 0 HB3 LEU A 24 32.760 -8.520 6.191 1.00 0.00 H new ATOM 0 HG LEU A 24 31.622 -7.266 7.911 1.00 0.00 H new ATOM 0 HD11 LEU A 24 30.934 -4.913 7.544 1.00 0.00 H new ATOM 0 HD12 LEU A 24 32.701 -5.084 7.425 1.00 0.00 H new ATOM 0 HD13 LEU A 24 31.720 -4.932 5.948 1.00 0.00 H new ATOM 0 HD21 LEU A 24 29.448 -6.781 6.819 1.00 0.00 H new ATOM 0 HD22 LEU A 24 30.246 -6.777 5.229 1.00 0.00 H new ATOM 0 HD23 LEU A 24 30.159 -8.280 6.177 1.00 0.00 H new ATOM 400 N ARG A 25 35.677 -8.430 5.589 1.00 0.00 N ATOM 401 CA ARG A 25 36.666 -9.548 5.654 1.00 0.00 C ATOM 402 C ARG A 25 37.880 -9.117 6.479 1.00 0.00 C ATOM 403 O ARG A 25 38.255 -9.766 7.436 1.00 0.00 O ATOM 404 CB ARG A 25 37.116 -9.907 4.235 1.00 0.00 C ATOM 405 CG ARG A 25 38.283 -10.894 4.302 1.00 0.00 C ATOM 406 CD ARG A 25 38.142 -11.930 3.184 1.00 0.00 C ATOM 407 NE ARG A 25 39.471 -12.161 2.551 1.00 0.00 N ATOM 408 CZ ARG A 25 40.468 -12.599 3.270 1.00 0.00 C ATOM 409 NH1 ARG A 25 41.234 -11.756 3.905 1.00 0.00 N ATOM 410 NH2 ARG A 25 40.698 -13.881 3.353 1.00 0.00 N ATOM 0 H ARG A 25 35.511 -8.054 4.655 1.00 0.00 H new ATOM 0 HA ARG A 25 36.202 -10.415 6.124 1.00 0.00 H new ATOM 0 HB2 ARG A 25 36.287 -10.345 3.680 1.00 0.00 H new ATOM 0 HB3 ARG A 25 37.418 -9.007 3.699 1.00 0.00 H new ATOM 0 HG2 ARG A 25 39.229 -10.362 4.202 1.00 0.00 H new ATOM 0 HG3 ARG A 25 38.298 -11.390 5.272 1.00 0.00 H new ATOM 0 HD2 ARG A 25 37.752 -12.865 3.587 1.00 0.00 H new ATOM 0 HD3 ARG A 25 37.428 -11.581 2.438 1.00 0.00 H new ATOM 0 HE ARG A 25 39.601 -11.977 1.556 1.00 0.00 H new ATOM 0 HH11 ARG A 25 41.054 -10.754 3.840 1.00 0.00 H new ATOM 0 HH12 ARG A 25 42.013 -12.098 4.467 1.00 0.00 H new ATOM 0 HH21 ARG A 25 40.099 -14.540 2.856 1.00 0.00 H new ATOM 0 HH22 ARG A 25 41.477 -14.224 3.915 1.00 0.00 H new ATOM 424 N LYS A 26 38.499 -8.027 6.114 1.00 0.00 N ATOM 425 CA LYS A 26 39.692 -7.551 6.872 1.00 0.00 C ATOM 426 C LYS A 26 39.255 -6.897 8.190 1.00 0.00 C ATOM 427 O LYS A 26 40.060 -6.334 8.905 1.00 0.00 O ATOM 428 CB LYS A 26 40.451 -6.528 6.024 1.00 0.00 C ATOM 429 CG LYS A 26 41.514 -7.245 5.189 1.00 0.00 C ATOM 430 CD LYS A 26 40.960 -7.534 3.791 1.00 0.00 C ATOM 431 CE LYS A 26 42.006 -8.292 2.973 1.00 0.00 C ATOM 432 NZ LYS A 26 41.339 -8.998 1.843 1.00 0.00 N ATOM 0 H LYS A 26 38.229 -7.444 5.322 1.00 0.00 H new ATOM 0 HA LYS A 26 40.337 -8.401 7.095 1.00 0.00 H new ATOM 0 HB2 LYS A 26 39.759 -5.996 5.372 1.00 0.00 H new ATOM 0 HB3 LYS A 26 40.920 -5.783 6.667 1.00 0.00 H new ATOM 0 HG2 LYS A 26 42.410 -6.629 5.116 1.00 0.00 H new ATOM 0 HG3 LYS A 26 41.806 -8.176 5.675 1.00 0.00 H new ATOM 0 HD2 LYS A 26 40.045 -8.122 3.865 1.00 0.00 H new ATOM 0 HD3 LYS A 26 40.699 -6.601 3.292 1.00 0.00 H new ATOM 0 HE2 LYS A 26 42.756 -7.599 2.591 1.00 0.00 H new ATOM 0 HE3 LYS A 26 42.528 -9.009 3.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 42.051 -9.513 1.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 40.640 -9.670 2.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 40.860 -8.304 1.234 1.00 0.00 H new