USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 115 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 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 225 N LYS A 15 9.238 4.149 -11.597 1.00 62.23 N ATOM 226 CA LYS A 15 10.357 3.657 -10.802 1.00 12.12 C ATOM 227 C LYS A 15 11.664 4.312 -11.238 1.00 33.04 C ATOM 228 O LYS A 15 12.627 4.368 -10.473 1.00 43.03 O ATOM 229 CB LYS A 15 10.469 2.136 -10.928 1.00 4.11 C ATOM 230 CG LYS A 15 11.078 1.678 -12.242 1.00 5.13 C ATOM 231 CD LYS A 15 10.036 1.609 -13.345 1.00 62.33 C ATOM 232 CE LYS A 15 10.291 2.655 -14.419 1.00 64.15 C ATOM 233 NZ LYS A 15 9.839 2.194 -15.761 1.00 70.13 N ATOM 0 HA LYS A 15 10.172 3.916 -9.760 1.00 12.12 H new ATOM 0 HB2 LYS A 15 11.073 1.755 -10.105 1.00 4.11 H new ATOM 0 HB3 LYS A 15 9.477 1.697 -10.825 1.00 4.11 H new ATOM 0 HG2 LYS A 15 11.873 2.364 -12.534 1.00 5.13 H new ATOM 0 HG3 LYS A 15 11.535 0.697 -12.110 1.00 5.13 H new ATOM 0 HD2 LYS A 15 10.045 0.616 -13.794 1.00 62.33 H new ATOM 0 HD3 LYS A 15 9.044 1.758 -12.919 1.00 62.33 H new ATOM 0 HE2 LYS A 15 9.772 3.577 -14.158 1.00 64.15 H new ATOM 0 HE3 LYS A 15 11.355 2.887 -14.454 1.00 64.15 H new ATOM 0 HZ1 LYS A 15 10.030 2.935 -16.465 1.00 70.13 H new ATOM 0 HZ2 LYS A 15 10.352 1.328 -16.022 1.00 70.13 H new ATOM 0 HZ3 LYS A 15 8.818 1.997 -15.735 1.00 70.13 H new ATOM 247 N LYS A 16 11.690 4.808 -12.470 1.00 75.21 N ATOM 248 CA LYS A 16 12.877 5.462 -13.007 1.00 73.25 C ATOM 249 C LYS A 16 12.914 6.934 -12.610 1.00 54.14 C ATOM 250 O LYS A 16 13.986 7.514 -12.439 1.00 62.34 O ATOM 251 CB LYS A 16 12.909 5.333 -14.532 1.00 61.11 C ATOM 252 CG LYS A 16 14.154 4.638 -15.057 1.00 54.34 C ATOM 253 CD LYS A 16 14.178 3.169 -14.670 1.00 12.20 C ATOM 254 CE LYS A 16 15.587 2.704 -14.336 1.00 50.02 C ATOM 255 NZ LYS A 16 15.942 1.449 -15.055 1.00 54.12 N ATOM 0 H LYS A 16 10.902 4.769 -13.116 1.00 75.21 H new ATOM 0 HA LYS A 16 13.754 4.969 -12.588 1.00 73.25 H new ATOM 0 HB2 LYS A 16 12.029 4.780 -14.860 1.00 61.11 H new ATOM 0 HB3 LYS A 16 12.844 6.327 -14.974 1.00 61.11 H new ATOM 0 HG2 LYS A 16 14.193 4.730 -16.142 1.00 54.34 H new ATOM 0 HG3 LYS A 16 15.042 5.133 -14.663 1.00 54.34 H new ATOM 0 HD2 LYS A 16 13.527 3.007 -13.811 1.00 12.20 H new ATOM 0 HD3 LYS A 16 13.780 2.569 -15.489 1.00 12.20 H new ATOM 0 HE2 LYS A 16 16.299 3.486 -14.598 1.00 50.02 H new ATOM 0 HE3 LYS A 16 15.671 2.543 -13.261 1.00 50.02 H new ATOM 0 HZ1 LYS A 16 16.910 1.165 -14.801 1.00 54.12 H new ATOM 0 HZ2 LYS A 16 15.278 0.695 -14.786 1.00 54.12 H new ATOM 0 HZ3 LYS A 16 15.887 1.609 -16.081 1.00 54.12 H new ATOM 269 N ARG A 17 11.736 7.532 -12.464 1.00 1.50 N ATOM 270 CA ARG A 17 11.635 8.937 -12.087 1.00 15.05 C ATOM 271 C ARG A 17 11.916 9.122 -10.598 1.00 71.22 C ATOM 272 O ARG A 17 12.345 10.192 -10.166 1.00 12.01 O ATOM 273 CB ARG A 17 10.244 9.479 -12.425 1.00 24.22 C ATOM 274 CG ARG A 17 9.174 9.079 -11.422 1.00 63.32 C ATOM 275 CD ARG A 17 7.777 9.296 -11.982 1.00 3.51 C ATOM 276 NE ARG A 17 7.580 10.668 -12.442 1.00 53.31 N ATOM 277 CZ ARG A 17 6.614 11.031 -13.279 1.00 33.13 C ATOM 278 NH1 ARG A 17 5.761 10.128 -13.744 1.00 24.02 N ATOM 279 NH2 ARG A 17 6.498 12.299 -13.651 1.00 44.23 N ATOM 0 H ARG A 17 10.839 7.066 -12.601 1.00 1.50 H new ATOM 0 HA ARG A 17 12.382 9.494 -12.653 1.00 15.05 H new ATOM 0 HB2 ARG A 17 10.291 10.567 -12.479 1.00 24.22 H new ATOM 0 HB3 ARG A 17 9.955 9.122 -13.414 1.00 24.22 H new ATOM 0 HG2 ARG A 17 9.300 8.030 -11.152 1.00 63.32 H new ATOM 0 HG3 ARG A 17 9.295 9.660 -10.508 1.00 63.32 H new ATOM 0 HD2 ARG A 17 7.607 8.608 -12.810 1.00 3.51 H new ATOM 0 HD3 ARG A 17 7.038 9.061 -11.216 1.00 3.51 H new ATOM 0 HE ARG A 17 8.219 11.387 -12.102 1.00 53.31 H new ATOM 0 HH11 ARG A 17 5.846 9.152 -13.459 1.00 24.02 H new ATOM 0 HH12 ARG A 17 5.020 10.409 -14.386 1.00 24.02 H new ATOM 0 HH21 ARG A 17 7.151 12.997 -13.294 1.00 44.23 H new ATOM 0 HH22 ARG A 17 5.756 12.576 -14.294 1.00 44.23 H new ATOM 293 N ILE A 18 11.671 8.073 -9.821 1.00 22.45 N ATOM 294 CA ILE A 18 11.899 8.119 -8.382 1.00 12.45 C ATOM 295 C ILE A 18 13.336 7.741 -8.040 1.00 32.43 C ATOM 296 O ILE A 18 13.879 8.177 -7.025 1.00 42.42 O ATOM 297 CB ILE A 18 10.939 7.179 -7.629 1.00 10.11 C ATOM 298 CG1 ILE A 18 11.222 5.722 -8.001 1.00 15.12 C ATOM 299 CG2 ILE A 18 9.494 7.540 -7.938 1.00 34.41 C ATOM 300 CD1 ILE A 18 10.401 4.727 -7.211 1.00 30.23 C ATOM 0 H ILE A 18 11.315 7.181 -10.163 1.00 22.45 H new ATOM 0 HA ILE A 18 11.711 9.145 -8.066 1.00 12.45 H new ATOM 0 HB ILE A 18 11.101 7.299 -6.558 1.00 10.11 H new ATOM 0 HG12 ILE A 18 11.024 5.582 -9.064 1.00 15.12 H new ATOM 0 HG13 ILE A 18 12.280 5.514 -7.844 1.00 15.12 H new ATOM 0 HG21 ILE A 18 8.828 6.867 -7.399 1.00 34.41 H new ATOM 0 HG22 ILE A 18 9.301 8.567 -7.628 1.00 34.41 H new ATOM 0 HG23 ILE A 18 9.316 7.445 -9.009 1.00 34.41 H new ATOM 0 HD11 ILE A 18 10.653 3.715 -7.527 1.00 30.23 H new ATOM 0 HD12 ILE A 18 10.616 4.840 -6.148 1.00 30.23 H new ATOM 0 HD13 ILE A 18 9.341 4.908 -7.388 1.00 30.23 H new ATOM 312 N SER A 19 13.947 6.926 -8.894 1.00 53.45 N ATOM 313 CA SER A 19 15.321 6.487 -8.682 1.00 72.23 C ATOM 314 C SER A 19 16.285 7.667 -8.751 1.00 64.21 C ATOM 315 O SER A 19 17.443 7.559 -8.348 1.00 41.32 O ATOM 316 CB SER A 19 15.709 5.435 -9.723 1.00 54.04 C ATOM 317 OG SER A 19 16.483 6.008 -10.763 1.00 24.44 O ATOM 0 H SER A 19 13.512 6.556 -9.739 1.00 53.45 H new ATOM 0 HA SER A 19 15.386 6.045 -7.688 1.00 72.23 H new ATOM 0 HB2 SER A 19 16.274 4.635 -9.244 1.00 54.04 H new ATOM 0 HB3 SER A 19 14.809 4.984 -10.141 1.00 54.04 H new ATOM 0 HG SER A 19 16.720 5.315 -11.415 1.00 24.44 H new ATOM 323 N GLU A 20 15.798 8.792 -9.265 1.00 5.12 N ATOM 324 CA GLU A 20 16.618 9.992 -9.387 1.00 54.24 C ATOM 325 C GLU A 20 16.603 10.796 -8.090 1.00 74.13 C ATOM 326 O GLU A 20 17.646 11.229 -7.604 1.00 1.15 O ATOM 327 CB GLU A 20 16.119 10.861 -10.544 1.00 60.22 C ATOM 328 CG GLU A 20 17.235 11.412 -11.416 1.00 13.31 C ATOM 329 CD GLU A 20 17.093 12.900 -11.672 1.00 43.14 C ATOM 330 OE1 GLU A 20 16.352 13.273 -12.606 1.00 34.34 O ATOM 331 OE2 GLU A 20 17.724 13.691 -10.941 1.00 0.41 O ATOM 0 H GLU A 20 14.841 8.898 -9.603 1.00 5.12 H new ATOM 0 HA GLU A 20 17.643 9.682 -9.590 1.00 54.24 H new ATOM 0 HB2 GLU A 20 15.442 10.273 -11.163 1.00 60.22 H new ATOM 0 HB3 GLU A 20 15.541 11.692 -10.140 1.00 60.22 H new ATOM 0 HG2 GLU A 20 18.195 11.219 -10.937 1.00 13.31 H new ATOM 0 HG3 GLU A 20 17.242 10.882 -12.368 1.00 13.31 H new ATOM 338 N GLY A 21 15.410 10.992 -7.536 1.00 20.43 N ATOM 339 CA GLY A 21 15.280 11.743 -6.301 1.00 44.21 C ATOM 340 C GLY A 21 15.610 10.911 -5.078 1.00 63.41 C ATOM 341 O GLY A 21 16.157 11.422 -4.100 1.00 60.33 O ATOM 0 H GLY A 21 14.532 10.644 -7.920 1.00 20.43 H new ATOM 0 HA2 GLY A 21 15.940 12.610 -6.336 1.00 44.21 H new ATOM 0 HA3 GLY A 21 14.261 12.121 -6.215 1.00 44.21 H new ATOM 345 N ILE A 22 15.276 9.626 -5.131 1.00 63.45 N ATOM 346 CA ILE A 22 15.540 8.721 -4.019 1.00 41.41 C ATOM 347 C ILE A 22 17.019 8.358 -3.945 1.00 3.10 C ATOM 348 O ILE A 22 17.516 7.945 -2.897 1.00 54.14 O ATOM 349 CB ILE A 22 14.711 7.429 -4.135 1.00 72.13 C ATOM 350 CG1 ILE A 22 13.216 7.756 -4.150 1.00 21.32 C ATOM 351 CG2 ILE A 22 15.041 6.483 -2.990 1.00 53.22 C ATOM 352 CD1 ILE A 22 12.337 6.554 -4.417 1.00 64.12 C ATOM 0 H ILE A 22 14.822 9.188 -5.932 1.00 63.45 H new ATOM 0 HA ILE A 22 15.251 9.247 -3.109 1.00 41.41 H new ATOM 0 HB ILE A 22 14.965 6.935 -5.073 1.00 72.13 H new ATOM 0 HG12 ILE A 22 12.938 8.193 -3.191 1.00 21.32 H new ATOM 0 HG13 ILE A 22 13.025 8.512 -4.912 1.00 21.32 H new ATOM 0 HG21 ILE A 22 14.447 5.574 -3.086 1.00 53.22 H new ATOM 0 HG22 ILE A 22 16.100 6.229 -3.022 1.00 53.22 H new ATOM 0 HG23 ILE A 22 14.812 6.967 -2.041 1.00 53.22 H new ATOM 0 HD11 ILE A 22 11.291 6.860 -4.413 1.00 64.12 H new ATOM 0 HD12 ILE A 22 12.587 6.129 -5.389 1.00 64.12 H new ATOM 0 HD13 ILE A 22 12.499 5.805 -3.641 1.00 64.12 H new ATOM 364 N ALA A 23 17.719 8.517 -5.064 1.00 33.41 N ATOM 365 CA ALA A 23 19.142 8.209 -5.125 1.00 2.00 C ATOM 366 C ALA A 23 19.963 9.258 -4.382 1.00 52.03 C ATOM 367 O ALA A 23 20.937 8.931 -3.704 1.00 0.22 O ATOM 368 CB ALA A 23 19.598 8.107 -6.573 1.00 4.21 C ATOM 0 H ALA A 23 17.323 8.857 -5.940 1.00 33.41 H new ATOM 0 HA ALA A 23 19.302 7.248 -4.637 1.00 2.00 H new ATOM 0 HB1 ALA A 23 20.663 7.877 -6.604 1.00 4.21 H new ATOM 0 HB2 ALA A 23 19.041 7.316 -7.075 1.00 4.21 H new ATOM 0 HB3 ALA A 23 19.417 9.055 -7.079 1.00 4.21 H new ATOM 374 N ILE A 24 19.563 10.518 -4.516 1.00 4.23 N ATOM 375 CA ILE A 24 20.262 11.614 -3.857 1.00 3.45 C ATOM 376 C ILE A 24 19.696 11.869 -2.464 1.00 23.45 C ATOM 377 O ILE A 24 20.397 12.358 -1.578 1.00 34.13 O ATOM 378 CB ILE A 24 20.174 12.914 -4.679 1.00 25.40 C ATOM 379 CG1 ILE A 24 18.719 13.368 -4.801 1.00 14.31 C ATOM 380 CG2 ILE A 24 20.789 12.711 -6.056 1.00 0.21 C ATOM 381 CD1 ILE A 24 18.294 14.332 -3.715 1.00 74.02 C ATOM 0 H ILE A 24 18.759 10.805 -5.075 1.00 4.23 H new ATOM 0 HA ILE A 24 21.307 11.316 -3.774 1.00 3.45 H new ATOM 0 HB ILE A 24 20.735 13.693 -4.163 1.00 25.40 H new ATOM 0 HG12 ILE A 24 18.575 13.841 -5.772 1.00 14.31 H new ATOM 0 HG13 ILE A 24 18.070 12.493 -4.773 1.00 14.31 H new ATOM 0 HG21 ILE A 24 20.720 13.638 -6.626 1.00 0.21 H new ATOM 0 HG22 ILE A 24 21.836 12.428 -5.949 1.00 0.21 H new ATOM 0 HG23 ILE A 24 20.252 11.921 -6.581 1.00 0.21 H new ATOM 0 HD11 ILE A 24 17.251 14.612 -3.864 1.00 74.02 H new ATOM 0 HD12 ILE A 24 18.406 13.855 -2.741 1.00 74.02 H new ATOM 0 HD13 ILE A 24 18.918 15.225 -3.756 1.00 74.02 H new ATOM 393 N ALA A 25 18.424 11.531 -2.277 1.00 5.21 N ATOM 394 CA ALA A 25 17.765 11.719 -0.991 1.00 1.13 C ATOM 395 C ALA A 25 18.398 10.842 0.084 1.00 4.22 C ATOM 396 O ALA A 25 18.445 11.217 1.256 1.00 35.13 O ATOM 397 CB ALA A 25 16.278 11.419 -1.111 1.00 23.01 C ATOM 0 H ALA A 25 17.830 11.126 -3.000 1.00 5.21 H new ATOM 0 HA ALA A 25 17.892 12.760 -0.695 1.00 1.13 H new ATOM 0 HB1 ALA A 25 15.798 11.564 -0.143 1.00 23.01 H new ATOM 0 HB2 ALA A 25 15.829 12.091 -1.842 1.00 23.01 H new ATOM 0 HB3 ALA A 25 16.140 10.387 -1.434 1.00 23.01 H new ATOM 403 N ILE A 26 18.884 9.674 -0.322 1.00 44.32 N ATOM 404 CA ILE A 26 19.515 8.745 0.607 1.00 62.01 C ATOM 405 C ILE A 26 21.033 8.889 0.583 1.00 41.02 C ATOM 406 O ILE A 26 21.714 8.547 1.549 1.00 15.05 O ATOM 407 CB ILE A 26 19.144 7.286 0.283 1.00 60.14 C ATOM 408 CG1 ILE A 26 17.624 7.127 0.214 1.00 72.41 C ATOM 409 CG2 ILE A 26 19.734 6.346 1.323 1.00 61.41 C ATOM 410 CD1 ILE A 26 16.907 7.633 1.446 1.00 30.41 C ATOM 0 H ILE A 26 18.853 9.349 -1.288 1.00 44.32 H new ATOM 0 HA ILE A 26 19.145 8.993 1.602 1.00 62.01 H new ATOM 0 HB ILE A 26 19.562 7.028 -0.690 1.00 60.14 H new ATOM 0 HG12 ILE A 26 17.250 7.662 -0.659 1.00 72.41 H new ATOM 0 HG13 ILE A 26 17.383 6.074 0.070 1.00 72.41 H new ATOM 0 HG21 ILE A 26 19.463 5.319 1.080 1.00 61.41 H new ATOM 0 HG22 ILE A 26 20.820 6.444 1.327 1.00 61.41 H new ATOM 0 HG23 ILE A 26 19.343 6.601 2.308 1.00 61.41 H new ATOM 0 HD11 ILE A 26 15.833 7.488 1.327 1.00 30.41 H new ATOM 0 HD12 ILE A 26 17.253 7.082 2.320 1.00 30.41 H new ATOM 0 HD13 ILE A 26 17.118 8.694 1.580 1.00 30.41 H new ATOM 422 N GLN A 27 21.556 9.399 -0.528 1.00 21.05 N ATOM 423 CA GLN A 27 22.994 9.589 -0.677 1.00 0.45 C ATOM 424 C GLN A 27 23.549 10.452 0.452 1.00 32.25 C ATOM 425 O GLN A 27 24.728 10.365 0.791 1.00 44.31 O ATOM 426 CB GLN A 27 23.307 10.234 -2.028 1.00 0.32 C ATOM 427 CG GLN A 27 24.790 10.474 -2.259 1.00 24.33 C ATOM 428 CD GLN A 27 25.245 10.035 -3.637 1.00 32.23 C ATOM 429 OE1 GLN A 27 25.739 8.921 -3.815 1.00 10.14 O ATOM 430 NE2 GLN A 27 25.080 10.910 -4.621 1.00 54.25 N ATOM 0 H GLN A 27 21.006 9.688 -1.337 1.00 21.05 H new ATOM 0 HA GLN A 27 23.471 8.610 -0.630 1.00 0.45 H new ATOM 0 HB2 GLN A 27 22.923 9.596 -2.824 1.00 0.32 H new ATOM 0 HB3 GLN A 27 22.778 11.185 -2.098 1.00 0.32 H new ATOM 0 HG2 GLN A 27 25.007 11.534 -2.130 1.00 24.33 H new ATOM 0 HG3 GLN A 27 25.363 9.937 -1.503 1.00 24.33 H new ATOM 0 HE21 GLN A 27 24.666 11.822 -4.428 1.00 54.25 H new ATOM 0 HE22 GLN A 27 25.367 10.670 -5.570 1.00 54.25 H new