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= 0.0119 K(o=0.012,f=-1.8!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 221 N LEU A 15 22.407 -1.969 3.749 1.00 0.00 N ATOM 222 CA LEU A 15 23.770 -1.366 3.703 1.00 0.00 C ATOM 223 C LEU A 15 24.825 -2.451 3.464 1.00 0.00 C ATOM 224 O LEU A 15 25.948 -2.341 3.915 1.00 0.00 O ATOM 225 CB LEU A 15 24.052 -0.671 5.035 1.00 0.00 C ATOM 226 CG LEU A 15 23.689 -1.613 6.184 1.00 0.00 C ATOM 227 CD1 LEU A 15 24.880 -1.745 7.134 1.00 0.00 C ATOM 228 CD2 LEU A 15 22.488 -1.047 6.947 1.00 0.00 C ATOM 0 HA LEU A 15 23.815 -0.646 2.886 1.00 0.00 H new ATOM 0 HB2 LEU A 15 25.104 -0.392 5.097 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.473 0.250 5.108 1.00 0.00 H new ATOM 0 HG LEU A 15 23.436 -2.594 5.782 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.620 -2.416 7.952 1.00 0.00 H new ATOM 0 HD12 LEU A 15 25.735 -2.148 6.592 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.135 -0.765 7.536 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.228 -1.718 7.766 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.741 -0.066 7.348 1.00 0.00 H new ATOM 0 HD23 LEU A 15 21.638 -0.954 6.271 1.00 0.00 H new ATOM 240 N ASN A 16 24.485 -3.492 2.752 1.00 0.00 N ATOM 241 CA ASN A 16 25.483 -4.566 2.485 1.00 0.00 C ATOM 242 C ASN A 16 26.347 -4.159 1.291 1.00 0.00 C ATOM 243 O ASN A 16 27.402 -4.712 1.053 1.00 0.00 O ATOM 244 CB ASN A 16 24.759 -5.875 2.166 1.00 0.00 C ATOM 245 CG ASN A 16 25.752 -7.036 2.241 1.00 0.00 C ATOM 246 OD1 ASN A 16 26.040 -7.671 1.245 1.00 0.00 O ATOM 247 ND2 ASN A 16 26.293 -7.341 3.389 1.00 0.00 N ATOM 0 H ASN A 16 23.562 -3.644 2.345 1.00 0.00 H new ATOM 0 HA ASN A 16 26.111 -4.708 3.365 1.00 0.00 H new ATOM 0 HB2 ASN A 16 23.943 -6.034 2.871 1.00 0.00 H new ATOM 0 HB3 ASN A 16 24.315 -5.825 1.172 1.00 0.00 H new ATOM 0 HD21 ASN A 16 26.958 -8.112 3.451 1.00 0.00 H new ATOM 0 HD22 ASN A 16 26.051 -6.808 4.224 1.00 0.00 H new ATOM 254 N GLU A 17 25.902 -3.189 0.540 1.00 0.00 N ATOM 255 CA GLU A 17 26.685 -2.733 -0.641 1.00 0.00 C ATOM 256 C GLU A 17 27.930 -1.984 -0.165 1.00 0.00 C ATOM 257 O GLU A 17 29.000 -2.112 -0.725 1.00 0.00 O ATOM 258 CB GLU A 17 25.819 -1.796 -1.486 1.00 0.00 C ATOM 259 CG GLU A 17 24.508 -2.499 -1.838 1.00 0.00 C ATOM 260 CD GLU A 17 23.387 -1.466 -1.973 1.00 0.00 C ATOM 261 OE1 GLU A 17 23.465 -0.378 -1.438 1.00 0.00 O ATOM 0 H GLU A 17 25.025 -2.691 0.695 1.00 0.00 H new ATOM 0 HA GLU A 17 26.985 -3.594 -1.239 1.00 0.00 H new ATOM 0 HB2 GLU A 17 25.616 -0.876 -0.937 1.00 0.00 H new ATOM 0 HB3 GLU A 17 26.349 -1.514 -2.396 1.00 0.00 H new ATOM 0 HG2 GLU A 17 24.620 -3.052 -2.771 1.00 0.00 H new ATOM 0 HG3 GLU A 17 24.255 -3.225 -1.065 1.00 0.00 H new ATOM 287 N GLU A 19 29.457 -2.474 2.598 1.00 0.00 N ATOM 288 CA GLU A 19 30.042 -3.253 3.728 1.00 0.00 C ATOM 289 C GLU A 19 31.499 -3.607 3.412 1.00 0.00 C ATOM 290 O GLU A 19 32.412 -3.189 4.097 1.00 0.00 O ATOM 291 CB GLU A 19 29.238 -4.540 3.929 1.00 0.00 C ATOM 292 CG GLU A 19 29.298 -4.957 5.400 1.00 0.00 C ATOM 293 CD GLU A 19 28.532 -3.944 6.251 1.00 0.00 C ATOM 294 OE1 GLU A 19 28.097 -2.946 5.700 1.00 0.00 O ATOM 295 OE2 GLU A 19 28.391 -4.184 7.439 1.00 0.00 O ATOM 0 HA GLU A 19 30.005 -2.653 4.637 1.00 0.00 H new ATOM 0 HB2 GLU A 19 28.202 -4.385 3.626 1.00 0.00 H new ATOM 0 HB3 GLU A 19 29.639 -5.334 3.299 1.00 0.00 H new ATOM 0 HG2 GLU A 19 28.868 -5.951 5.525 1.00 0.00 H new ATOM 0 HG3 GLU A 19 30.335 -5.014 5.730 1.00 0.00 H new ATOM 302 N ARG A 20 31.720 -4.371 2.378 1.00 0.00 N ATOM 303 CA ARG A 20 33.115 -4.753 2.009 1.00 0.00 C ATOM 304 C ARG A 20 33.685 -3.708 1.064 1.00 0.00 C ATOM 305 O ARG A 20 34.797 -3.292 1.232 1.00 0.00 O ATOM 306 CB ARG A 20 33.106 -6.136 1.354 1.00 0.00 C ATOM 307 CG ARG A 20 32.076 -7.021 2.065 1.00 0.00 C ATOM 308 CD ARG A 20 31.920 -8.344 1.314 1.00 0.00 C ATOM 309 NE ARG A 20 31.152 -9.305 2.157 1.00 0.00 N ATOM 310 CZ ARG A 20 29.860 -9.424 2.005 1.00 0.00 C ATOM 311 NH1 ARG A 20 29.107 -8.360 1.948 1.00 0.00 N ATOM 312 NH2 ARG A 20 29.321 -10.609 1.913 1.00 0.00 N ATOM 0 H ARG A 20 30.993 -4.749 1.770 1.00 0.00 H new ATOM 0 HA ARG A 20 33.742 -4.797 2.899 1.00 0.00 H new ATOM 0 HB2 ARG A 20 32.860 -6.049 0.296 1.00 0.00 H new ATOM 0 HB3 ARG A 20 34.096 -6.588 1.415 1.00 0.00 H new ATOM 0 HG2 ARG A 20 32.392 -7.210 3.091 1.00 0.00 H new ATOM 0 HG3 ARG A 20 31.116 -6.507 2.117 1.00 0.00 H new ATOM 0 HD2 ARG A 20 31.403 -8.179 0.368 1.00 0.00 H new ATOM 0 HD3 ARG A 20 32.900 -8.756 1.074 1.00 0.00 H new ATOM 0 HE ARG A 20 31.637 -9.871 2.854 1.00 0.00 H new ATOM 0 HH11 ARG A 20 29.527 -7.433 2.022 1.00 0.00 H new ATOM 0 HH12 ARG A 20 28.098 -8.455 1.829 1.00 0.00 H new ATOM 0 HH21 ARG A 20 29.908 -11.442 1.960 1.00 0.00 H new ATOM 0 HH22 ARG A 20 28.312 -10.703 1.794 1.00 0.00 H new ATOM 326 N VAL A 21 32.940 -3.212 0.108 1.00 0.00 N ATOM 327 CA VAL A 21 33.522 -2.135 -0.758 1.00 0.00 C ATOM 328 C VAL A 21 34.233 -1.153 0.179 1.00 0.00 C ATOM 329 O VAL A 21 35.213 -0.521 -0.165 1.00 0.00 O ATOM 330 CB VAL A 21 32.412 -1.421 -1.529 1.00 0.00 C ATOM 331 CG1 VAL A 21 33.031 -0.430 -2.517 1.00 0.00 C ATOM 332 CG2 VAL A 21 31.585 -2.454 -2.294 1.00 0.00 C ATOM 0 H VAL A 21 31.984 -3.493 -0.108 1.00 0.00 H new ATOM 0 HA VAL A 21 34.216 -2.551 -1.489 1.00 0.00 H new ATOM 0 HB VAL A 21 31.771 -0.882 -0.831 1.00 0.00 H new ATOM 0 HG11 VAL A 21 32.239 0.079 -3.066 1.00 0.00 H new ATOM 0 HG12 VAL A 21 33.624 0.304 -1.972 1.00 0.00 H new ATOM 0 HG13 VAL A 21 33.671 -0.966 -3.217 1.00 0.00 H new ATOM 0 HG21 VAL A 21 30.792 -1.949 -2.845 1.00 0.00 H new ATOM 0 HG22 VAL A 21 32.228 -2.990 -2.992 1.00 0.00 H new ATOM 0 HG23 VAL A 21 31.145 -3.161 -1.591 1.00 0.00 H new ATOM 342 N GLU A 22 33.755 -1.092 1.396 1.00 0.00 N ATOM 343 CA GLU A 22 34.384 -0.241 2.435 1.00 0.00 C ATOM 344 C GLU A 22 35.759 -0.813 2.757 1.00 0.00 C ATOM 345 O GLU A 22 36.784 -0.188 2.574 1.00 0.00 O ATOM 346 CB GLU A 22 33.503 -0.304 3.712 1.00 0.00 C ATOM 347 CG GLU A 22 34.337 -0.656 4.973 1.00 0.00 C ATOM 348 CD GLU A 22 33.632 -0.125 6.222 1.00 0.00 C ATOM 349 OE1 GLU A 22 32.435 -0.330 6.336 1.00 0.00 O ATOM 350 OE2 GLU A 22 34.303 0.477 7.045 1.00 0.00 O ATOM 0 H GLU A 22 32.936 -1.611 1.714 1.00 0.00 H new ATOM 0 HA GLU A 22 34.477 0.788 2.089 1.00 0.00 H new ATOM 0 HB2 GLU A 22 33.009 0.656 3.860 1.00 0.00 H new ATOM 0 HB3 GLU A 22 32.719 -1.049 3.576 1.00 0.00 H new ATOM 0 HG2 GLU A 22 34.464 -1.736 5.047 1.00 0.00 H new ATOM 0 HG3 GLU A 22 35.334 -0.222 4.894 1.00 0.00 H new ATOM 357 N TRP A 23 35.750 -1.995 3.296 1.00 0.00 N ATOM 358 CA TRP A 23 36.997 -2.648 3.717 1.00 0.00 C ATOM 359 C TRP A 23 37.814 -2.995 2.489 1.00 0.00 C ATOM 360 O TRP A 23 38.968 -2.637 2.383 1.00 0.00 O ATOM 361 CB TRP A 23 36.611 -3.857 4.592 1.00 0.00 C ATOM 362 CG TRP A 23 36.447 -5.156 3.853 1.00 0.00 C ATOM 363 CD1 TRP A 23 35.335 -5.917 3.888 1.00 0.00 C ATOM 364 CD2 TRP A 23 37.404 -5.888 3.055 1.00 0.00 C ATOM 365 NE1 TRP A 23 35.556 -7.077 3.166 1.00 0.00 N ATOM 366 CE2 TRP A 23 36.825 -7.105 2.634 1.00 0.00 C ATOM 367 CE3 TRP A 23 38.699 -5.607 2.669 1.00 0.00 C ATOM 368 CZ2 TRP A 23 37.535 -8.021 1.857 1.00 0.00 C ATOM 369 CZ3 TRP A 23 39.430 -6.513 1.882 1.00 0.00 C ATOM 370 CH2 TRP A 23 38.849 -7.726 1.482 1.00 0.00 C ATOM 0 H TRP A 23 34.906 -2.543 3.463 1.00 0.00 H new ATOM 0 HA TRP A 23 37.634 -2.001 4.319 1.00 0.00 H new ATOM 0 HB2 TRP A 23 37.374 -3.988 5.360 1.00 0.00 H new ATOM 0 HB3 TRP A 23 35.677 -3.630 5.106 1.00 0.00 H new ATOM 0 HD1 TRP A 23 34.418 -5.662 4.398 1.00 0.00 H new ATOM 0 HE1 TRP A 23 34.865 -7.818 3.044 1.00 0.00 H new ATOM 0 HE3 TRP A 23 39.157 -4.678 2.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 37.074 -8.948 1.549 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 40.441 -6.275 1.585 1.00 0.00 H new ATOM 0 HH2 TRP A 23 39.414 -8.428 0.887 1.00 0.00 H new ATOM 381 N LEU A 24 37.223 -3.673 1.566 1.00 0.00 N ATOM 382 CA LEU A 24 37.922 -4.043 0.309 1.00 0.00 C ATOM 383 C LEU A 24 38.919 -2.947 -0.096 1.00 0.00 C ATOM 384 O LEU A 24 39.944 -3.216 -0.690 1.00 0.00 O ATOM 385 CB LEU A 24 36.865 -4.173 -0.796 1.00 0.00 C ATOM 386 CG LEU A 24 36.627 -5.638 -1.159 1.00 0.00 C ATOM 387 CD1 LEU A 24 37.962 -6.347 -1.377 1.00 0.00 C ATOM 388 CD2 LEU A 24 35.856 -6.314 -0.025 1.00 0.00 C ATOM 0 H LEU A 24 36.258 -3.998 1.625 1.00 0.00 H new ATOM 0 HA LEU A 24 38.465 -4.977 0.455 1.00 0.00 H new ATOM 0 HB2 LEU A 24 35.930 -3.721 -0.465 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.189 -3.624 -1.680 1.00 0.00 H new ATOM 0 HG LEU A 24 36.048 -5.696 -2.081 1.00 0.00 H new ATOM 0 HD11 LEU A 24 37.782 -7.391 -1.635 1.00 0.00 H new ATOM 0 HD12 LEU A 24 38.504 -5.861 -2.188 1.00 0.00 H new ATOM 0 HD13 LEU A 24 38.554 -6.296 -0.463 1.00 0.00 H new ATOM 0 HD21 LEU A 24 35.682 -7.360 -0.276 1.00 0.00 H new ATOM 0 HD22 LEU A 24 36.436 -6.254 0.896 1.00 0.00 H new ATOM 0 HD23 LEU A 24 34.899 -5.811 0.115 1.00 0.00 H new ATOM 400 N ARG A 25 38.616 -1.710 0.205 1.00 0.00 N ATOM 401 CA ARG A 25 39.533 -0.597 -0.178 1.00 0.00 C ATOM 402 C ARG A 25 40.568 -0.342 0.929 1.00 0.00 C ATOM 403 O ARG A 25 41.727 -0.096 0.654 1.00 0.00 O ATOM 404 CB ARG A 25 38.704 0.673 -0.414 1.00 0.00 C ATOM 405 CG ARG A 25 39.614 1.905 -0.397 1.00 0.00 C ATOM 406 CD ARG A 25 40.746 1.723 -1.409 1.00 0.00 C ATOM 407 NE ARG A 25 41.706 2.857 -1.288 1.00 0.00 N ATOM 408 CZ ARG A 25 41.767 3.765 -2.225 1.00 0.00 C ATOM 409 NH1 ARG A 25 41.997 3.414 -3.460 1.00 0.00 N ATOM 410 NH2 ARG A 25 41.598 5.024 -1.925 1.00 0.00 N ATOM 0 H ARG A 25 37.772 -1.423 0.700 1.00 0.00 H new ATOM 0 HA ARG A 25 40.065 -0.871 -1.089 1.00 0.00 H new ATOM 0 HB2 ARG A 25 38.186 0.606 -1.371 1.00 0.00 H new ATOM 0 HB3 ARG A 25 37.939 0.766 0.357 1.00 0.00 H new ATOM 0 HG2 ARG A 25 39.038 2.798 -0.638 1.00 0.00 H new ATOM 0 HG3 ARG A 25 40.026 2.051 0.602 1.00 0.00 H new ATOM 0 HD2 ARG A 25 41.259 0.778 -1.231 1.00 0.00 H new ATOM 0 HD3 ARG A 25 40.341 1.681 -2.420 1.00 0.00 H new ATOM 0 HE ARG A 25 42.316 2.924 -0.473 1.00 0.00 H new ATOM 0 HH11 ARG A 25 42.129 2.430 -3.694 1.00 0.00 H new ATOM 0 HH12 ARG A 25 42.045 4.123 -4.191 1.00 0.00 H new ATOM 0 HH21 ARG A 25 41.418 5.298 -0.959 1.00 0.00 H new ATOM 0 HH22 ARG A 25 41.646 5.733 -2.656 1.00 0.00 H new ATOM 424 N LYS A 26 40.168 -0.378 2.172 1.00 0.00 N ATOM 425 CA LYS A 26 41.150 -0.115 3.268 1.00 0.00 C ATOM 426 C LYS A 26 41.656 -1.435 3.862 1.00 0.00 C ATOM 427 O LYS A 26 42.847 -1.661 3.962 1.00 0.00 O ATOM 428 CB LYS A 26 40.496 0.733 4.367 1.00 0.00 C ATOM 429 CG LYS A 26 39.244 0.037 4.907 1.00 0.00 C ATOM 430 CD LYS A 26 38.466 1.008 5.798 1.00 0.00 C ATOM 431 CE LYS A 26 38.123 2.271 5.003 1.00 0.00 C ATOM 432 NZ LYS A 26 37.166 3.106 5.785 1.00 0.00 N ATOM 0 H LYS A 26 39.215 -0.576 2.476 1.00 0.00 H new ATOM 0 HA LYS A 26 41.997 0.430 2.851 1.00 0.00 H new ATOM 0 HB2 LYS A 26 41.206 0.898 5.178 1.00 0.00 H new ATOM 0 HB3 LYS A 26 40.232 1.713 3.970 1.00 0.00 H new ATOM 0 HG2 LYS A 26 38.616 -0.298 4.081 1.00 0.00 H new ATOM 0 HG3 LYS A 26 39.524 -0.850 5.475 1.00 0.00 H new ATOM 0 HD2 LYS A 26 37.553 0.534 6.159 1.00 0.00 H new ATOM 0 HD3 LYS A 26 39.059 1.268 6.675 1.00 0.00 H new ATOM 0 HE2 LYS A 26 39.029 2.838 4.792 1.00 0.00 H new ATOM 0 HE3 LYS A 26 37.685 2.001 4.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 36.933 3.964 5.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 36.297 2.563 5.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 37.600 3.374 6.691 1.00 0.00 H new