USER MOD reduce.3.24.130724 H: found=0, std=0, add=114, rem=0, adj=2 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 Set 1.1: A 15 LYS NZ :NH3+ 154:sc= -0.224 (180deg=-1.96) USER MOD Set 1.2: A 19 SER OG : rot -140:sc= -0.437 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.045) USER MOD ----------------------------------------------------------------- ATOM 225 N LYS A 15 5.166 3.755 -6.305 1.00 2.03 N ATOM 226 CA LYS A 15 6.578 3.741 -6.671 1.00 35.22 C ATOM 227 C LYS A 15 7.080 5.152 -6.957 1.00 55.43 C ATOM 228 O LYS A 15 8.273 5.434 -6.842 1.00 74.41 O ATOM 229 CB LYS A 15 6.799 2.851 -7.896 1.00 32.10 C ATOM 230 CG LYS A 15 8.150 3.054 -8.559 1.00 22.30 C ATOM 231 CD LYS A 15 8.054 4.002 -9.742 1.00 41.12 C ATOM 232 CE LYS A 15 8.993 5.188 -9.584 1.00 1.13 C ATOM 233 NZ LYS A 15 9.462 5.704 -10.899 1.00 64.25 N ATOM 0 HA LYS A 15 7.142 3.338 -5.830 1.00 35.22 H new ATOM 0 HB2 LYS A 15 6.703 1.807 -7.598 1.00 32.10 H new ATOM 0 HB3 LYS A 15 6.013 3.048 -8.625 1.00 32.10 H new ATOM 0 HG2 LYS A 15 8.858 3.450 -7.831 1.00 22.30 H new ATOM 0 HG3 LYS A 15 8.541 2.093 -8.893 1.00 22.30 H new ATOM 0 HD2 LYS A 15 8.295 3.466 -10.660 1.00 41.12 H new ATOM 0 HD3 LYS A 15 7.029 4.359 -9.841 1.00 41.12 H new ATOM 0 HE2 LYS A 15 8.483 5.985 -9.042 1.00 1.13 H new ATOM 0 HE3 LYS A 15 9.853 4.893 -8.982 1.00 1.13 H new ATOM 0 HZ1 LYS A 15 9.710 6.710 -10.809 1.00 64.25 H new ATOM 0 HZ2 LYS A 15 10.299 5.167 -11.204 1.00 64.25 H new ATOM 0 HZ3 LYS A 15 8.705 5.596 -11.604 1.00 64.25 H new ATOM 247 N LYS A 16 6.161 6.038 -7.330 1.00 25.31 N ATOM 248 CA LYS A 16 6.510 7.421 -7.630 1.00 54.33 C ATOM 249 C LYS A 16 6.783 8.204 -6.350 1.00 22.21 C ATOM 250 O LYS A 16 7.641 9.087 -6.322 1.00 71.41 O ATOM 251 CB LYS A 16 5.383 8.092 -8.420 1.00 4.32 C ATOM 252 CG LYS A 16 5.477 7.872 -9.920 1.00 31.33 C ATOM 253 CD LYS A 16 6.680 8.584 -10.514 1.00 42.12 C ATOM 254 CE LYS A 16 7.232 7.836 -11.718 1.00 53.45 C ATOM 255 NZ LYS A 16 6.642 8.329 -12.994 1.00 64.34 N ATOM 0 H LYS A 16 5.169 5.822 -7.431 1.00 25.31 H new ATOM 0 HA LYS A 16 7.418 7.418 -8.233 1.00 54.33 H new ATOM 0 HB2 LYS A 16 4.425 7.712 -8.065 1.00 4.32 H new ATOM 0 HB3 LYS A 16 5.396 9.163 -8.217 1.00 4.32 H new ATOM 0 HG2 LYS A 16 5.546 6.804 -10.128 1.00 31.33 H new ATOM 0 HG3 LYS A 16 4.567 8.232 -10.399 1.00 31.33 H new ATOM 0 HD2 LYS A 16 6.397 9.594 -10.810 1.00 42.12 H new ATOM 0 HD3 LYS A 16 7.458 8.681 -9.756 1.00 42.12 H new ATOM 0 HE2 LYS A 16 8.316 7.950 -11.751 1.00 53.45 H new ATOM 0 HE3 LYS A 16 7.026 6.771 -11.610 1.00 53.45 H new ATOM 0 HZ1 LYS A 16 7.043 7.795 -13.791 1.00 64.34 H new ATOM 0 HZ2 LYS A 16 5.611 8.198 -12.973 1.00 64.34 H new ATOM 0 HZ3 LYS A 16 6.860 9.339 -13.110 1.00 64.34 H new ATOM 269 N ARG A 17 6.050 7.873 -5.292 1.00 1.43 N ATOM 270 CA ARG A 17 6.214 8.545 -4.008 1.00 45.34 C ATOM 271 C ARG A 17 7.534 8.149 -3.353 1.00 1.45 C ATOM 272 O ARG A 17 8.152 8.948 -2.648 1.00 23.12 O ATOM 273 CB ARG A 17 5.048 8.206 -3.078 1.00 44.30 C ATOM 274 CG ARG A 17 5.136 6.814 -2.475 1.00 14.04 C ATOM 275 CD ARG A 17 3.756 6.249 -2.176 1.00 73.22 C ATOM 276 NE ARG A 17 3.279 6.638 -0.852 1.00 4.33 N ATOM 277 CZ ARG A 17 2.102 6.273 -0.358 1.00 14.54 C ATOM 278 NH1 ARG A 17 1.285 5.514 -1.074 1.00 72.05 N ATOM 279 NH2 ARG A 17 1.739 6.668 0.856 1.00 10.12 N ATOM 0 H ARG A 17 5.337 7.144 -5.298 1.00 1.43 H new ATOM 0 HA ARG A 17 6.225 9.620 -4.187 1.00 45.34 H new ATOM 0 HB2 ARG A 17 5.011 8.940 -2.273 1.00 44.30 H new ATOM 0 HB3 ARG A 17 4.114 8.294 -3.633 1.00 44.30 H new ATOM 0 HG2 ARG A 17 5.661 6.151 -3.163 1.00 14.04 H new ATOM 0 HG3 ARG A 17 5.722 6.850 -1.557 1.00 14.04 H new ATOM 0 HD2 ARG A 17 3.051 6.596 -2.931 1.00 73.22 H new ATOM 0 HD3 ARG A 17 3.787 5.162 -2.245 1.00 73.22 H new ATOM 0 HE ARG A 17 3.883 7.223 -0.275 1.00 4.33 H new ATOM 0 HH11 ARG A 17 1.560 5.208 -2.008 1.00 72.05 H new ATOM 0 HH12 ARG A 17 0.381 5.235 -0.691 1.00 72.05 H new ATOM 0 HH21 ARG A 17 2.365 7.253 1.410 1.00 10.12 H new ATOM 0 HH22 ARG A 17 0.834 6.387 1.235 1.00 10.12 H new ATOM 293 N ILE A 18 7.959 6.913 -3.589 1.00 33.20 N ATOM 294 CA ILE A 18 9.205 6.412 -3.022 1.00 35.12 C ATOM 295 C ILE A 18 10.398 6.798 -3.889 1.00 51.10 C ATOM 296 O ILE A 18 11.529 6.869 -3.410 1.00 4.32 O ATOM 297 CB ILE A 18 9.175 4.880 -2.862 1.00 53.31 C ATOM 298 CG1 ILE A 18 9.246 4.201 -4.231 1.00 54.44 C ATOM 299 CG2 ILE A 18 7.921 4.450 -2.116 1.00 32.03 C ATOM 300 CD1 ILE A 18 9.280 2.691 -4.156 1.00 5.10 C ATOM 0 H ILE A 18 7.459 6.240 -4.169 1.00 33.20 H new ATOM 0 HA ILE A 18 9.311 6.870 -2.038 1.00 35.12 H new ATOM 0 HB ILE A 18 10.044 4.573 -2.280 1.00 53.31 H new ATOM 0 HG12 ILE A 18 8.385 4.508 -4.825 1.00 54.44 H new ATOM 0 HG13 ILE A 18 10.135 4.551 -4.755 1.00 54.44 H new ATOM 0 HG21 ILE A 18 7.914 3.365 -2.011 1.00 32.03 H new ATOM 0 HG22 ILE A 18 7.909 4.910 -1.128 1.00 32.03 H new ATOM 0 HG23 ILE A 18 7.039 4.766 -2.674 1.00 32.03 H new ATOM 0 HD11 ILE A 18 9.330 2.278 -5.163 1.00 5.10 H new ATOM 0 HD12 ILE A 18 10.156 2.374 -3.590 1.00 5.10 H new ATOM 0 HD13 ILE A 18 8.378 2.331 -3.661 1.00 5.10 H new ATOM 312 N SER A 19 10.137 7.048 -5.168 1.00 54.40 N ATOM 313 CA SER A 19 11.189 7.426 -6.104 1.00 4.14 C ATOM 314 C SER A 19 11.782 8.783 -5.735 1.00 64.34 C ATOM 315 O SER A 19 12.844 9.162 -6.229 1.00 12.01 O ATOM 316 CB SER A 19 10.642 7.467 -7.531 1.00 75.25 C ATOM 317 OG SER A 19 11.371 6.600 -8.383 1.00 1.04 O ATOM 0 H SER A 19 9.205 6.996 -5.580 1.00 54.40 H new ATOM 0 HA SER A 19 11.978 6.676 -6.047 1.00 4.14 H new ATOM 0 HB2 SER A 19 9.590 7.180 -7.529 1.00 75.25 H new ATOM 0 HB3 SER A 19 10.693 8.486 -7.914 1.00 75.25 H new ATOM 0 HG SER A 19 11.499 7.029 -9.254 1.00 1.04 H new ATOM 323 N GLU A 20 11.088 9.509 -4.865 1.00 32.53 N ATOM 324 CA GLU A 20 11.545 10.823 -4.431 1.00 0.52 C ATOM 325 C GLU A 20 12.592 10.699 -3.327 1.00 75.22 C ATOM 326 O GLU A 20 13.655 11.314 -3.392 1.00 54.44 O ATOM 327 CB GLU A 20 10.364 11.661 -3.936 1.00 52.15 C ATOM 328 CG GLU A 20 10.341 13.073 -4.498 1.00 63.33 C ATOM 329 CD GLU A 20 10.137 14.125 -3.425 1.00 64.52 C ATOM 330 OE1 GLU A 20 8.978 14.326 -3.006 1.00 5.05 O ATOM 331 OE2 GLU A 20 11.136 14.746 -3.005 1.00 72.14 O ATOM 0 H GLU A 20 10.207 9.209 -4.447 1.00 32.53 H new ATOM 0 HA GLU A 20 12.001 11.320 -5.287 1.00 0.52 H new ATOM 0 HB2 GLU A 20 9.435 11.158 -4.203 1.00 52.15 H new ATOM 0 HB3 GLU A 20 10.397 11.713 -2.848 1.00 52.15 H new ATOM 0 HG2 GLU A 20 11.278 13.268 -5.019 1.00 63.33 H new ATOM 0 HG3 GLU A 20 9.543 13.153 -5.236 1.00 63.33 H new ATOM 338 N GLY A 21 12.281 9.897 -2.313 1.00 10.01 N ATOM 339 CA GLY A 21 13.203 9.706 -1.209 1.00 4.10 C ATOM 340 C GLY A 21 14.317 8.735 -1.546 1.00 23.35 C ATOM 341 O GLY A 21 15.444 8.885 -1.072 1.00 63.54 O ATOM 0 H GLY A 21 11.407 9.376 -2.237 1.00 10.01 H new ATOM 0 HA2 GLY A 21 13.635 10.667 -0.930 1.00 4.10 H new ATOM 0 HA3 GLY A 21 12.655 9.339 -0.341 1.00 4.10 H new ATOM 345 N ILE A 22 14.002 7.736 -2.363 1.00 62.12 N ATOM 346 CA ILE A 22 14.985 6.736 -2.761 1.00 44.35 C ATOM 347 C ILE A 22 15.970 7.307 -3.776 1.00 40.42 C ATOM 348 O ILE A 22 17.081 6.802 -3.930 1.00 45.10 O ATOM 349 CB ILE A 22 14.309 5.491 -3.364 1.00 63.40 C ATOM 350 CG1 ILE A 22 13.355 4.859 -2.348 1.00 2.51 C ATOM 351 CG2 ILE A 22 15.358 4.483 -3.811 1.00 72.11 C ATOM 352 CD1 ILE A 22 12.426 3.829 -2.950 1.00 53.45 C ATOM 0 H ILE A 22 13.074 7.597 -2.762 1.00 62.12 H new ATOM 0 HA ILE A 22 15.523 6.446 -1.859 1.00 44.35 H new ATOM 0 HB ILE A 22 13.731 5.796 -4.236 1.00 63.40 H new ATOM 0 HG12 ILE A 22 13.939 4.390 -1.556 1.00 2.51 H new ATOM 0 HG13 ILE A 22 12.760 5.645 -1.883 1.00 2.51 H new ATOM 0 HG21 ILE A 22 14.865 3.608 -4.235 1.00 72.11 H new ATOM 0 HG22 ILE A 22 16.002 4.937 -4.564 1.00 72.11 H new ATOM 0 HG23 ILE A 22 15.960 4.180 -2.954 1.00 72.11 H new ATOM 0 HD11 ILE A 22 11.779 3.424 -2.172 1.00 53.45 H new ATOM 0 HD12 ILE A 22 11.815 4.297 -3.722 1.00 53.45 H new ATOM 0 HD13 ILE A 22 13.013 3.023 -3.390 1.00 53.45 H new ATOM 364 N ALA A 23 15.554 8.365 -4.465 1.00 43.12 N ATOM 365 CA ALA A 23 16.401 9.008 -5.463 1.00 31.14 C ATOM 366 C ALA A 23 17.542 9.774 -4.802 1.00 64.34 C ATOM 367 O ALA A 23 18.657 9.817 -5.325 1.00 14.42 O ATOM 368 CB ALA A 23 15.573 9.939 -6.336 1.00 4.41 C ATOM 0 H ALA A 23 14.636 8.795 -4.351 1.00 43.12 H new ATOM 0 HA ALA A 23 16.836 8.231 -6.091 1.00 31.14 H new ATOM 0 HB1 ALA A 23 16.218 10.412 -7.077 1.00 4.41 H new ATOM 0 HB2 ALA A 23 14.796 9.367 -6.844 1.00 4.41 H new ATOM 0 HB3 ALA A 23 15.111 10.706 -5.714 1.00 4.41 H new ATOM 374 N ILE A 24 17.258 10.376 -3.653 1.00 14.11 N ATOM 375 CA ILE A 24 18.261 11.140 -2.922 1.00 22.30 C ATOM 376 C ILE A 24 19.031 10.249 -1.952 1.00 53.51 C ATOM 377 O ILE A 24 20.193 10.510 -1.643 1.00 12.53 O ATOM 378 CB ILE A 24 17.624 12.302 -2.139 1.00 14.45 C ATOM 379 CG1 ILE A 24 16.629 11.766 -1.107 1.00 2.13 C ATOM 380 CG2 ILE A 24 16.937 13.269 -3.091 1.00 51.43 C ATOM 381 CD1 ILE A 24 16.010 12.845 -0.247 1.00 13.42 C ATOM 0 H ILE A 24 16.341 10.350 -3.208 1.00 14.11 H new ATOM 0 HA ILE A 24 18.949 11.547 -3.663 1.00 22.30 H new ATOM 0 HB ILE A 24 18.412 12.840 -1.612 1.00 14.45 H new ATOM 0 HG12 ILE A 24 15.836 11.226 -1.625 1.00 2.13 H new ATOM 0 HG13 ILE A 24 17.137 11.047 -0.464 1.00 2.13 H new ATOM 0 HG21 ILE A 24 16.492 14.085 -2.522 1.00 51.43 H new ATOM 0 HG22 ILE A 24 17.669 13.672 -3.791 1.00 51.43 H new ATOM 0 HG23 ILE A 24 16.158 12.744 -3.643 1.00 51.43 H new ATOM 0 HD11 ILE A 24 15.316 12.392 0.461 1.00 13.42 H new ATOM 0 HD12 ILE A 24 16.794 13.370 0.299 1.00 13.42 H new ATOM 0 HD13 ILE A 24 15.473 13.552 -0.880 1.00 13.42 H new ATOM 393 N ALA A 25 18.375 9.196 -1.477 1.00 34.11 N ATOM 394 CA ALA A 25 18.998 8.264 -0.545 1.00 51.32 C ATOM 395 C ALA A 25 20.175 7.544 -1.194 1.00 74.54 C ATOM 396 O ALA A 25 21.170 7.243 -0.535 1.00 62.42 O ATOM 397 CB ALA A 25 17.974 7.259 -0.040 1.00 60.41 C ATOM 0 H ALA A 25 17.412 8.967 -1.722 1.00 34.11 H new ATOM 0 HA ALA A 25 19.378 8.835 0.302 1.00 51.32 H new ATOM 0 HB1 ALA A 25 18.453 6.569 0.655 1.00 60.41 H new ATOM 0 HB2 ALA A 25 17.168 7.786 0.470 1.00 60.41 H new ATOM 0 HB3 ALA A 25 17.566 6.700 -0.882 1.00 60.41 H new ATOM 403 N ILE A 26 20.053 7.269 -2.489 1.00 1.13 N ATOM 404 CA ILE A 26 21.107 6.584 -3.226 1.00 63.21 C ATOM 405 C ILE A 26 22.055 7.581 -3.885 1.00 32.24 C ATOM 406 O ILE A 26 23.220 7.273 -4.132 1.00 4.02 O ATOM 407 CB ILE A 26 20.525 5.654 -4.308 1.00 3.55 C ATOM 408 CG1 ILE A 26 19.516 4.686 -3.689 1.00 33.53 C ATOM 409 CG2 ILE A 26 21.641 4.891 -5.006 1.00 54.21 C ATOM 410 CD1 ILE A 26 20.064 3.914 -2.509 1.00 31.40 C ATOM 0 H ILE A 26 19.235 7.510 -3.049 1.00 1.13 H new ATOM 0 HA ILE A 26 21.659 5.985 -2.502 1.00 63.21 H new ATOM 0 HB ILE A 26 20.008 6.262 -5.050 1.00 3.55 H new ATOM 0 HG12 ILE A 26 18.637 5.246 -3.370 1.00 33.53 H new ATOM 0 HG13 ILE A 26 19.186 3.981 -4.452 1.00 33.53 H new ATOM 0 HG21 ILE A 26 21.214 4.238 -5.768 1.00 54.21 H new ATOM 0 HG22 ILE A 26 22.326 5.597 -5.475 1.00 54.21 H new ATOM 0 HG23 ILE A 26 22.183 4.290 -4.276 1.00 54.21 H new ATOM 0 HD11 ILE A 26 19.294 3.247 -2.121 1.00 31.40 H new ATOM 0 HD12 ILE A 26 20.926 3.327 -2.827 1.00 31.40 H new ATOM 0 HD13 ILE A 26 20.368 4.611 -1.728 1.00 31.40 H new ATOM 422 N GLN A 27 21.546 8.776 -4.164 1.00 40.42 N ATOM 423 CA GLN A 27 22.348 9.819 -4.793 1.00 50.21 C ATOM 424 C GLN A 27 23.601 10.111 -3.974 1.00 13.13 C ATOM 425 O GLN A 27 24.605 10.584 -4.504 1.00 1.12 O ATOM 426 CB GLN A 27 21.523 11.097 -4.958 1.00 71.30 C ATOM 427 CG GLN A 27 22.296 12.243 -5.589 1.00 44.20 C ATOM 428 CD GLN A 27 21.401 13.396 -5.997 1.00 40.50 C ATOM 429 OE1 GLN A 27 20.443 13.218 -6.750 1.00 63.31 O ATOM 430 NE2 GLN A 27 21.708 14.589 -5.501 1.00 3.24 N ATOM 0 H GLN A 27 20.583 9.046 -3.965 1.00 40.42 H new ATOM 0 HA GLN A 27 22.654 9.463 -5.777 1.00 50.21 H new ATOM 0 HB2 GLN A 27 20.649 10.878 -5.571 1.00 71.30 H new ATOM 0 HB3 GLN A 27 21.156 11.412 -3.981 1.00 71.30 H new ATOM 0 HG2 GLN A 27 23.046 12.602 -4.884 1.00 44.20 H new ATOM 0 HG3 GLN A 27 22.832 11.876 -6.465 1.00 44.20 H new ATOM 0 HE21 GLN A 27 22.511 14.692 -4.880 1.00 3.24 H new ATOM 0 HE22 GLN A 27 21.141 15.402 -5.741 1.00 3.24 H new