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= -0.898 K(o=-0.9,f=-5.3!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 221 N LEU A 15 23.799 -7.717 -3.130 1.00 0.00 N ATOM 222 CA LEU A 15 24.152 -7.783 -1.682 1.00 0.00 C ATOM 223 C LEU A 15 25.115 -6.649 -1.341 1.00 0.00 C ATOM 224 O LEU A 15 25.776 -6.665 -0.321 1.00 0.00 O ATOM 225 CB LEU A 15 24.804 -9.133 -1.337 1.00 0.00 C ATOM 226 CG LEU A 15 25.501 -9.727 -2.563 1.00 0.00 C ATOM 227 CD1 LEU A 15 26.620 -10.666 -2.107 1.00 0.00 C ATOM 228 CD2 LEU A 15 24.485 -10.516 -3.393 1.00 0.00 C ATOM 0 HA LEU A 15 23.238 -7.682 -1.098 1.00 0.00 H new ATOM 0 HB2 LEU A 15 25.526 -8.998 -0.532 1.00 0.00 H new ATOM 0 HB3 LEU A 15 24.046 -9.826 -0.972 1.00 0.00 H new ATOM 0 HG LEU A 15 25.922 -8.923 -3.167 1.00 0.00 H new ATOM 0 HD11 LEU A 15 27.117 -11.090 -2.979 1.00 0.00 H new ATOM 0 HD12 LEU A 15 27.343 -10.108 -1.512 1.00 0.00 H new ATOM 0 HD13 LEU A 15 26.197 -11.470 -1.504 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.980 -10.940 -4.267 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.066 -11.320 -2.787 1.00 0.00 H new ATOM 0 HD23 LEU A 15 23.684 -9.851 -3.716 1.00 0.00 H new ATOM 240 N ASN A 16 25.192 -5.658 -2.183 1.00 0.00 N ATOM 241 CA ASN A 16 26.104 -4.514 -1.905 1.00 0.00 C ATOM 242 C ASN A 16 25.548 -3.709 -0.728 1.00 0.00 C ATOM 243 O ASN A 16 26.229 -2.892 -0.140 1.00 0.00 O ATOM 244 CB ASN A 16 26.203 -3.620 -3.145 1.00 0.00 C ATOM 245 CG ASN A 16 24.906 -2.824 -3.311 1.00 0.00 C ATOM 246 OD1 ASN A 16 23.846 -3.279 -2.929 1.00 0.00 O ATOM 247 ND2 ASN A 16 24.946 -1.644 -3.868 1.00 0.00 N ATOM 0 H ASN A 16 24.663 -5.590 -3.052 1.00 0.00 H new ATOM 0 HA ASN A 16 27.098 -4.886 -1.657 1.00 0.00 H new ATOM 0 HB2 ASN A 16 27.049 -2.940 -3.048 1.00 0.00 H new ATOM 0 HB3 ASN A 16 26.383 -4.229 -4.031 1.00 0.00 H new ATOM 0 HD21 ASN A 16 24.088 -1.105 -3.982 1.00 0.00 H new ATOM 0 HD22 ASN A 16 25.835 -1.261 -4.189 1.00 0.00 H new ATOM 254 N GLU A 17 24.312 -3.941 -0.378 1.00 0.00 N ATOM 255 CA GLU A 17 23.705 -3.201 0.763 1.00 0.00 C ATOM 256 C GLU A 17 24.385 -3.642 2.059 1.00 0.00 C ATOM 257 O GLU A 17 24.650 -2.848 2.940 1.00 0.00 O ATOM 258 CB GLU A 17 22.211 -3.527 0.837 1.00 0.00 C ATOM 259 CG GLU A 17 21.396 -2.246 0.662 1.00 0.00 C ATOM 260 CD GLU A 17 20.654 -2.293 -0.676 1.00 0.00 C ATOM 261 OE1 GLU A 17 20.098 -3.305 -1.053 1.00 0.00 O ATOM 0 H GLU A 17 23.696 -4.613 -0.835 1.00 0.00 H new ATOM 0 HA GLU A 17 23.838 -2.128 0.623 1.00 0.00 H new ATOM 0 HB2 GLU A 17 21.947 -4.246 0.062 1.00 0.00 H new ATOM 0 HB3 GLU A 17 21.977 -3.991 1.795 1.00 0.00 H new ATOM 0 HG2 GLU A 17 20.685 -2.140 1.481 1.00 0.00 H new ATOM 0 HG3 GLU A 17 22.053 -1.377 0.696 1.00 0.00 H new ATOM 287 N GLU A 19 27.332 -4.502 2.388 1.00 0.00 N ATOM 288 CA GLU A 19 28.803 -4.420 2.150 1.00 0.00 C ATOM 289 C GLU A 19 29.445 -3.451 3.147 1.00 0.00 C ATOM 290 O GLU A 19 30.647 -3.442 3.328 1.00 0.00 O ATOM 291 CB GLU A 19 29.058 -3.919 0.727 1.00 0.00 C ATOM 292 CG GLU A 19 29.841 -4.974 -0.055 1.00 0.00 C ATOM 293 CD GLU A 19 29.801 -4.635 -1.547 1.00 0.00 C ATOM 294 OE1 GLU A 19 30.088 -3.498 -1.883 1.00 0.00 O ATOM 295 OE2 GLU A 19 29.485 -5.519 -2.326 1.00 0.00 O ATOM 0 HA GLU A 19 29.240 -5.410 2.281 1.00 0.00 H new ATOM 0 HB2 GLU A 19 28.111 -3.711 0.229 1.00 0.00 H new ATOM 0 HB3 GLU A 19 29.616 -2.983 0.755 1.00 0.00 H new ATOM 0 HG2 GLU A 19 30.873 -5.009 0.294 1.00 0.00 H new ATOM 0 HG3 GLU A 19 29.413 -5.962 0.116 1.00 0.00 H new ATOM 302 N ARG A 20 28.661 -2.632 3.792 1.00 0.00 N ATOM 303 CA ARG A 20 29.238 -1.663 4.771 1.00 0.00 C ATOM 304 C ARG A 20 29.417 -2.337 6.123 1.00 0.00 C ATOM 305 O ARG A 20 30.464 -2.251 6.706 1.00 0.00 O ATOM 306 CB ARG A 20 28.309 -0.455 4.905 1.00 0.00 C ATOM 307 CG ARG A 20 27.867 0.000 3.512 1.00 0.00 C ATOM 308 CD ARG A 20 27.540 1.494 3.540 1.00 0.00 C ATOM 309 NE ARG A 20 27.323 1.978 2.148 1.00 0.00 N ATOM 310 CZ ARG A 20 28.329 2.061 1.321 1.00 0.00 C ATOM 311 NH1 ARG A 20 29.396 2.734 1.654 1.00 0.00 N ATOM 312 NH2 ARG A 20 28.269 1.465 0.161 1.00 0.00 N ATOM 0 H ARG A 20 27.647 -2.590 3.685 1.00 0.00 H new ATOM 0 HA ARG A 20 30.212 -1.327 4.414 1.00 0.00 H new ATOM 0 HB2 ARG A 20 27.439 -0.716 5.508 1.00 0.00 H new ATOM 0 HB3 ARG A 20 28.822 0.357 5.420 1.00 0.00 H new ATOM 0 HG2 ARG A 20 28.657 -0.196 2.787 1.00 0.00 H new ATOM 0 HG3 ARG A 20 26.993 -0.568 3.193 1.00 0.00 H new ATOM 0 HD2 ARG A 20 26.649 1.671 4.142 1.00 0.00 H new ATOM 0 HD3 ARG A 20 28.355 2.047 4.007 1.00 0.00 H new ATOM 0 HE ARG A 20 26.388 2.245 1.841 1.00 0.00 H new ATOM 0 HH11 ARG A 20 29.445 3.196 2.562 1.00 0.00 H new ATOM 0 HH12 ARG A 20 30.181 2.798 1.006 1.00 0.00 H new ATOM 0 HH21 ARG A 20 27.437 0.935 -0.098 1.00 0.00 H new ATOM 0 HH22 ARG A 20 29.055 1.529 -0.486 1.00 0.00 H new ATOM 326 N VAL A 21 28.448 -3.053 6.629 1.00 0.00 N ATOM 327 CA VAL A 21 28.683 -3.732 7.942 1.00 0.00 C ATOM 328 C VAL A 21 30.076 -4.363 7.890 1.00 0.00 C ATOM 329 O VAL A 21 30.757 -4.501 8.886 1.00 0.00 O ATOM 330 CB VAL A 21 27.618 -4.804 8.185 1.00 0.00 C ATOM 331 CG1 VAL A 21 27.494 -5.691 6.945 1.00 0.00 C ATOM 332 CG2 VAL A 21 28.024 -5.659 9.388 1.00 0.00 C ATOM 0 H VAL A 21 27.530 -3.196 6.208 1.00 0.00 H new ATOM 0 HA VAL A 21 28.620 -3.015 8.761 1.00 0.00 H new ATOM 0 HB VAL A 21 26.659 -4.327 8.385 1.00 0.00 H new ATOM 0 HG11 VAL A 21 26.736 -6.454 7.118 1.00 0.00 H new ATOM 0 HG12 VAL A 21 27.206 -5.081 6.089 1.00 0.00 H new ATOM 0 HG13 VAL A 21 28.452 -6.170 6.743 1.00 0.00 H new ATOM 0 HG21 VAL A 21 27.267 -6.423 9.563 1.00 0.00 H new ATOM 0 HG22 VAL A 21 28.983 -6.137 9.188 1.00 0.00 H new ATOM 0 HG23 VAL A 21 28.112 -5.026 10.271 1.00 0.00 H new ATOM 342 N GLU A 22 30.515 -4.675 6.702 1.00 0.00 N ATOM 343 CA GLU A 22 31.878 -5.220 6.508 1.00 0.00 C ATOM 344 C GLU A 22 32.873 -4.096 6.753 1.00 0.00 C ATOM 345 O GLU A 22 33.679 -4.116 7.661 1.00 0.00 O ATOM 346 CB GLU A 22 32.010 -5.677 5.037 1.00 0.00 C ATOM 347 CG GLU A 22 33.358 -5.227 4.424 1.00 0.00 C ATOM 348 CD GLU A 22 33.757 -6.187 3.303 1.00 0.00 C ATOM 349 OE1 GLU A 22 33.018 -7.128 3.066 1.00 0.00 O ATOM 350 OE2 GLU A 22 34.794 -5.964 2.700 1.00 0.00 O ATOM 0 H GLU A 22 29.972 -4.571 5.845 1.00 0.00 H new ATOM 0 HA GLU A 22 32.064 -6.054 7.185 1.00 0.00 H new ATOM 0 HB2 GLU A 22 31.929 -6.763 4.983 1.00 0.00 H new ATOM 0 HB3 GLU A 22 31.187 -5.266 4.452 1.00 0.00 H new ATOM 0 HG2 GLU A 22 33.271 -4.213 4.034 1.00 0.00 H new ATOM 0 HG3 GLU A 22 34.131 -5.208 5.193 1.00 0.00 H new ATOM 357 N TRP A 23 32.827 -3.143 5.878 1.00 0.00 N ATOM 358 CA TRP A 23 33.757 -2.008 5.927 1.00 0.00 C ATOM 359 C TRP A 23 33.477 -1.169 7.160 1.00 0.00 C ATOM 360 O TRP A 23 34.359 -0.921 7.951 1.00 0.00 O ATOM 361 CB TRP A 23 33.604 -1.253 4.593 1.00 0.00 C ATOM 362 CG TRP A 23 32.746 -0.024 4.657 1.00 0.00 C ATOM 363 CD1 TRP A 23 31.685 0.210 3.861 1.00 0.00 C ATOM 364 CD2 TRP A 23 32.895 1.151 5.481 1.00 0.00 C ATOM 365 NE1 TRP A 23 31.186 1.473 4.133 1.00 0.00 N ATOM 366 CE2 TRP A 23 31.908 2.095 5.130 1.00 0.00 C ATOM 367 CE3 TRP A 23 33.789 1.471 6.479 1.00 0.00 C ATOM 368 CZ2 TRP A 23 31.832 3.339 5.764 1.00 0.00 C ATOM 369 CZ3 TRP A 23 33.728 2.711 7.133 1.00 0.00 C ATOM 370 CH2 TRP A 23 32.753 3.650 6.770 1.00 0.00 C ATOM 0 H TRP A 23 32.159 -3.108 5.108 1.00 0.00 H new ATOM 0 HA TRP A 23 34.798 -2.314 6.026 1.00 0.00 H new ATOM 0 HB2 TRP A 23 34.594 -0.969 4.238 1.00 0.00 H new ATOM 0 HB3 TRP A 23 33.183 -1.934 3.853 1.00 0.00 H new ATOM 0 HD1 TRP A 23 31.287 -0.477 3.128 1.00 0.00 H new ATOM 0 HE1 TRP A 23 30.386 1.890 3.657 1.00 0.00 H new ATOM 0 HE3 TRP A 23 34.548 0.757 6.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 31.071 4.051 5.480 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 34.434 2.942 7.917 1.00 0.00 H new ATOM 0 HH2 TRP A 23 32.713 4.609 7.265 1.00 0.00 H new ATOM 381 N LEU A 24 32.273 -0.746 7.342 1.00 0.00 N ATOM 382 CA LEU A 24 31.924 0.058 8.543 1.00 0.00 C ATOM 383 C LEU A 24 32.708 -0.449 9.766 1.00 0.00 C ATOM 384 O LEU A 24 33.221 0.324 10.550 1.00 0.00 O ATOM 385 CB LEU A 24 30.437 -0.121 8.810 1.00 0.00 C ATOM 386 CG LEU A 24 29.714 1.221 8.758 1.00 0.00 C ATOM 387 CD1 LEU A 24 30.183 1.997 7.536 1.00 0.00 C ATOM 388 CD2 LEU A 24 28.214 0.973 8.637 1.00 0.00 C ATOM 0 H LEU A 24 31.497 -0.922 6.704 1.00 0.00 H new ATOM 0 HA LEU A 24 32.171 1.106 8.371 1.00 0.00 H new ATOM 0 HB2 LEU A 24 30.009 -0.799 8.072 1.00 0.00 H new ATOM 0 HB3 LEU A 24 30.291 -0.581 9.787 1.00 0.00 H new ATOM 0 HG LEU A 24 29.929 1.789 9.663 1.00 0.00 H new ATOM 0 HD11 LEU A 24 29.668 2.957 7.495 1.00 0.00 H new ATOM 0 HD12 LEU A 24 31.258 2.164 7.602 1.00 0.00 H new ATOM 0 HD13 LEU A 24 29.959 1.427 6.635 1.00 0.00 H new ATOM 0 HD21 LEU A 24 27.689 1.928 8.599 1.00 0.00 H new ATOM 0 HD22 LEU A 24 28.011 0.411 7.726 1.00 0.00 H new ATOM 0 HD23 LEU A 24 27.869 0.403 9.500 1.00 0.00 H new ATOM 400 N ARG A 25 32.798 -1.745 9.931 1.00 0.00 N ATOM 401 CA ARG A 25 33.542 -2.307 11.101 1.00 0.00 C ATOM 402 C ARG A 25 34.898 -1.610 11.229 1.00 0.00 C ATOM 403 O ARG A 25 35.266 -1.135 12.285 1.00 0.00 O ATOM 404 CB ARG A 25 33.762 -3.809 10.894 1.00 0.00 C ATOM 405 CG ARG A 25 34.801 -4.317 11.898 1.00 0.00 C ATOM 406 CD ARG A 25 34.385 -5.692 12.422 1.00 0.00 C ATOM 407 NE ARG A 25 33.978 -6.558 11.281 1.00 0.00 N ATOM 408 CZ ARG A 25 32.990 -7.397 11.422 1.00 0.00 C ATOM 409 NH1 ARG A 25 33.038 -8.312 12.352 1.00 0.00 N ATOM 410 NH2 ARG A 25 31.955 -7.323 10.631 1.00 0.00 N ATOM 0 H ARG A 25 32.388 -2.439 9.306 1.00 0.00 H new ATOM 0 HA ARG A 25 32.962 -2.144 12.009 1.00 0.00 H new ATOM 0 HB2 ARG A 25 32.822 -4.346 11.024 1.00 0.00 H new ATOM 0 HB3 ARG A 25 34.101 -4.001 9.876 1.00 0.00 H new ATOM 0 HG2 ARG A 25 35.780 -4.380 11.422 1.00 0.00 H new ATOM 0 HG3 ARG A 25 34.894 -3.615 12.726 1.00 0.00 H new ATOM 0 HD2 ARG A 25 35.212 -6.151 12.964 1.00 0.00 H new ATOM 0 HD3 ARG A 25 33.560 -5.590 13.127 1.00 0.00 H new ATOM 0 HE ARG A 25 34.471 -6.495 10.391 1.00 0.00 H new ATOM 0 HH11 ARG A 25 33.849 -8.371 12.968 1.00 0.00 H new ATOM 0 HH12 ARG A 25 32.265 -8.968 12.462 1.00 0.00 H new ATOM 0 HH21 ARG A 25 31.919 -6.609 9.903 1.00 0.00 H new ATOM 0 HH22 ARG A 25 31.182 -7.979 10.740 1.00 0.00 H new ATOM 424 N LYS A 26 35.645 -1.560 10.161 1.00 0.00 N ATOM 425 CA LYS A 26 36.986 -0.906 10.195 1.00 0.00 C ATOM 426 C LYS A 26 36.837 0.628 10.130 1.00 0.00 C ATOM 427 O LYS A 26 37.637 1.306 9.516 1.00 0.00 O ATOM 428 CB LYS A 26 37.807 -1.412 8.993 1.00 0.00 C ATOM 429 CG LYS A 26 37.530 -0.555 7.751 1.00 0.00 C ATOM 430 CD LYS A 26 37.809 -1.373 6.488 1.00 0.00 C ATOM 431 CE LYS A 26 38.299 -0.441 5.378 1.00 0.00 C ATOM 432 NZ LYS A 26 39.482 -1.046 4.703 1.00 0.00 N ATOM 0 H LYS A 26 35.381 -1.948 9.255 1.00 0.00 H new ATOM 0 HA LYS A 26 37.495 -1.157 11.125 1.00 0.00 H new ATOM 0 HB2 LYS A 26 38.870 -1.381 9.233 1.00 0.00 H new ATOM 0 HB3 LYS A 26 37.557 -2.453 8.787 1.00 0.00 H new ATOM 0 HG2 LYS A 26 36.494 -0.216 7.755 1.00 0.00 H new ATOM 0 HG3 LYS A 26 38.157 0.336 7.765 1.00 0.00 H new ATOM 0 HD2 LYS A 26 38.559 -2.137 6.694 1.00 0.00 H new ATOM 0 HD3 LYS A 26 36.905 -1.892 6.170 1.00 0.00 H new ATOM 0 HE2 LYS A 26 37.502 -0.271 4.654 1.00 0.00 H new ATOM 0 HE3 LYS A 26 38.563 0.531 5.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 39.814 -0.411 3.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 40.244 -1.187 5.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 39.215 -1.963 4.291 1.00 0.00 H new