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= -0.276 K(o=-0.28,f=-2.1!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 221 N LEU A 15 25.358 2.349 -1.527 1.00 0.00 N ATOM 222 CA LEU A 15 26.710 1.743 -1.706 1.00 0.00 C ATOM 223 C LEU A 15 27.470 1.779 -0.379 1.00 0.00 C ATOM 224 O LEU A 15 28.679 1.676 -0.341 1.00 0.00 O ATOM 225 CB LEU A 15 27.492 2.527 -2.765 1.00 0.00 C ATOM 226 CG LEU A 15 26.520 3.142 -3.775 1.00 0.00 C ATOM 227 CD1 LEU A 15 27.298 3.642 -4.992 1.00 0.00 C ATOM 228 CD2 LEU A 15 25.507 2.083 -4.217 1.00 0.00 C ATOM 0 HA LEU A 15 26.599 0.709 -2.032 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.081 3.311 -2.289 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.193 1.867 -3.276 1.00 0.00 H new ATOM 0 HG LEU A 15 25.995 3.977 -3.312 1.00 0.00 H new ATOM 0 HD11 LEU A 15 26.606 4.080 -5.711 1.00 0.00 H new ATOM 0 HD12 LEU A 15 28.020 4.396 -4.678 1.00 0.00 H new ATOM 0 HD13 LEU A 15 27.824 2.807 -5.456 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.814 2.520 -4.936 1.00 0.00 H new ATOM 0 HD22 LEU A 15 26.032 1.248 -4.680 1.00 0.00 H new ATOM 0 HD23 LEU A 15 24.952 1.726 -3.350 1.00 0.00 H new ATOM 240 N ASN A 16 26.767 1.916 0.709 1.00 0.00 N ATOM 241 CA ASN A 16 27.443 1.949 2.036 1.00 0.00 C ATOM 242 C ASN A 16 27.703 0.516 2.506 1.00 0.00 C ATOM 243 O ASN A 16 28.399 0.285 3.474 1.00 0.00 O ATOM 244 CB ASN A 16 26.548 2.670 3.048 1.00 0.00 C ATOM 245 CG ASN A 16 27.375 3.700 3.820 1.00 0.00 C ATOM 246 OD1 ASN A 16 28.310 4.266 3.289 1.00 0.00 O ATOM 247 ND2 ASN A 16 27.069 3.970 5.060 1.00 0.00 N ATOM 0 H ASN A 16 25.751 2.007 0.737 1.00 0.00 H new ATOM 0 HA ASN A 16 28.391 2.481 1.952 1.00 0.00 H new ATOM 0 HB2 ASN A 16 25.723 3.163 2.533 1.00 0.00 H new ATOM 0 HB3 ASN A 16 26.109 1.950 3.738 1.00 0.00 H new ATOM 0 HD21 ASN A 16 27.615 4.656 5.582 1.00 0.00 H new ATOM 0 HD22 ASN A 16 26.284 3.495 5.507 1.00 0.00 H new ATOM 254 N GLU A 17 27.154 -0.451 1.819 1.00 0.00 N ATOM 255 CA GLU A 17 27.375 -1.870 2.217 1.00 0.00 C ATOM 256 C GLU A 17 28.773 -2.292 1.767 1.00 0.00 C ATOM 257 O GLU A 17 29.396 -3.157 2.349 1.00 0.00 O ATOM 258 CB GLU A 17 26.333 -2.764 1.538 1.00 0.00 C ATOM 259 CG GLU A 17 24.953 -2.108 1.617 1.00 0.00 C ATOM 260 CD GLU A 17 24.158 -2.438 0.353 1.00 0.00 C ATOM 261 OE1 GLU A 17 24.446 -1.945 -0.719 1.00 0.00 O ATOM 0 H GLU A 17 26.562 -0.318 0.999 1.00 0.00 H new ATOM 0 HA GLU A 17 27.282 -1.969 3.298 1.00 0.00 H new ATOM 0 HB2 GLU A 17 26.607 -2.930 0.496 1.00 0.00 H new ATOM 0 HB3 GLU A 17 26.309 -3.741 2.021 1.00 0.00 H new ATOM 0 HG2 GLU A 17 24.419 -2.464 2.498 1.00 0.00 H new ATOM 0 HG3 GLU A 17 25.057 -1.028 1.722 1.00 0.00 H new ATOM 287 N GLU A 19 31.394 -0.751 2.134 1.00 0.00 N ATOM 288 CA GLU A 19 32.364 0.106 2.873 1.00 0.00 C ATOM 289 C GLU A 19 33.245 -0.754 3.783 1.00 0.00 C ATOM 290 O GLU A 19 34.361 -0.392 4.097 1.00 0.00 O ATOM 291 CB GLU A 19 31.596 1.115 3.726 1.00 0.00 C ATOM 292 CG GLU A 19 32.000 2.535 3.326 1.00 0.00 C ATOM 293 CD GLU A 19 31.249 3.543 4.196 1.00 0.00 C ATOM 294 OE1 GLU A 19 30.316 3.137 4.869 1.00 0.00 O ATOM 295 OE2 GLU A 19 31.619 4.706 4.176 1.00 0.00 O ATOM 0 HA GLU A 19 32.996 0.627 2.154 1.00 0.00 H new ATOM 0 HB2 GLU A 19 30.523 0.979 3.591 1.00 0.00 H new ATOM 0 HB3 GLU A 19 31.807 0.949 4.782 1.00 0.00 H new ATOM 0 HG2 GLU A 19 33.076 2.666 3.445 1.00 0.00 H new ATOM 0 HG3 GLU A 19 31.773 2.706 2.274 1.00 0.00 H new ATOM 302 N ARG A 20 32.757 -1.883 4.222 1.00 0.00 N ATOM 303 CA ARG A 20 33.581 -2.742 5.121 1.00 0.00 C ATOM 304 C ARG A 20 34.404 -3.712 4.289 1.00 0.00 C ATOM 305 O ARG A 20 35.601 -3.617 4.272 1.00 0.00 O ATOM 306 CB ARG A 20 32.676 -3.511 6.090 1.00 0.00 C ATOM 307 CG ARG A 20 31.378 -2.729 6.320 1.00 0.00 C ATOM 308 CD ARG A 20 31.710 -1.291 6.721 1.00 0.00 C ATOM 309 NE ARG A 20 31.027 -0.967 8.005 1.00 0.00 N ATOM 310 CZ ARG A 20 31.576 -1.306 9.139 1.00 0.00 C ATOM 311 NH1 ARG A 20 32.743 -0.824 9.469 1.00 0.00 N ATOM 312 NH2 ARG A 20 30.960 -2.129 9.942 1.00 0.00 N ATOM 0 H ARG A 20 31.830 -2.246 3.999 1.00 0.00 H new ATOM 0 HA ARG A 20 34.254 -2.111 5.701 1.00 0.00 H new ATOM 0 HB2 ARG A 20 32.450 -4.498 5.686 1.00 0.00 H new ATOM 0 HB3 ARG A 20 33.191 -3.665 7.038 1.00 0.00 H new ATOM 0 HG2 ARG A 20 30.773 -2.734 5.413 1.00 0.00 H new ATOM 0 HG3 ARG A 20 30.787 -3.208 7.101 1.00 0.00 H new ATOM 0 HD2 ARG A 20 32.788 -1.171 6.829 1.00 0.00 H new ATOM 0 HD3 ARG A 20 31.389 -0.601 5.941 1.00 0.00 H new ATOM 0 HE ARG A 20 30.131 -0.480 7.997 1.00 0.00 H new ATOM 0 HH11 ARG A 20 33.226 -0.182 8.840 1.00 0.00 H new ATOM 0 HH12 ARG A 20 33.172 -1.089 10.356 1.00 0.00 H new ATOM 0 HH21 ARG A 20 30.049 -2.508 9.683 1.00 0.00 H new ATOM 0 HH22 ARG A 20 31.389 -2.394 10.828 1.00 0.00 H new ATOM 326 N VAL A 21 33.812 -4.622 3.557 1.00 0.00 N ATOM 327 CA VAL A 21 34.672 -5.522 2.726 1.00 0.00 C ATOM 328 C VAL A 21 35.721 -4.634 2.053 1.00 0.00 C ATOM 329 O VAL A 21 36.832 -5.040 1.783 1.00 0.00 O ATOM 330 CB VAL A 21 33.835 -6.252 1.674 1.00 0.00 C ATOM 331 CG1 VAL A 21 33.073 -5.233 0.825 1.00 0.00 C ATOM 332 CG2 VAL A 21 34.759 -7.075 0.773 1.00 0.00 C ATOM 0 H VAL A 21 32.806 -4.779 3.497 1.00 0.00 H new ATOM 0 HA VAL A 21 35.144 -6.284 3.345 1.00 0.00 H new ATOM 0 HB VAL A 21 33.124 -6.912 2.171 1.00 0.00 H new ATOM 0 HG11 VAL A 21 32.478 -5.756 0.076 1.00 0.00 H new ATOM 0 HG12 VAL A 21 32.416 -4.645 1.465 1.00 0.00 H new ATOM 0 HG13 VAL A 21 33.782 -4.571 0.327 1.00 0.00 H new ATOM 0 HG21 VAL A 21 34.165 -7.596 0.022 1.00 0.00 H new ATOM 0 HG22 VAL A 21 35.469 -6.413 0.278 1.00 0.00 H new ATOM 0 HG23 VAL A 21 35.302 -7.803 1.376 1.00 0.00 H new ATOM 342 N GLU A 22 35.371 -3.389 1.860 1.00 0.00 N ATOM 343 CA GLU A 22 36.320 -2.403 1.297 1.00 0.00 C ATOM 344 C GLU A 22 37.439 -2.211 2.308 1.00 0.00 C ATOM 345 O GLU A 22 38.579 -2.576 2.102 1.00 0.00 O ATOM 346 CB GLU A 22 35.579 -1.056 1.125 1.00 0.00 C ATOM 347 CG GLU A 22 36.460 0.134 1.579 1.00 0.00 C ATOM 348 CD GLU A 22 36.091 1.383 0.776 1.00 0.00 C ATOM 349 OE1 GLU A 22 35.186 1.294 -0.038 1.00 0.00 O ATOM 350 OE2 GLU A 22 36.718 2.407 0.990 1.00 0.00 O ATOM 0 H GLU A 22 34.447 -3.014 2.076 1.00 0.00 H new ATOM 0 HA GLU A 22 36.714 -2.742 0.339 1.00 0.00 H new ATOM 0 HB2 GLU A 22 35.297 -0.925 0.080 1.00 0.00 H new ATOM 0 HB3 GLU A 22 34.656 -1.070 1.705 1.00 0.00 H new ATOM 0 HG2 GLU A 22 36.318 0.319 2.644 1.00 0.00 H new ATOM 0 HG3 GLU A 22 37.514 -0.105 1.435 1.00 0.00 H new ATOM 357 N TRP A 23 37.086 -1.592 3.392 1.00 0.00 N ATOM 358 CA TRP A 23 38.058 -1.294 4.448 1.00 0.00 C ATOM 359 C TRP A 23 38.601 -2.610 4.980 1.00 0.00 C ATOM 360 O TRP A 23 39.787 -2.869 4.940 1.00 0.00 O ATOM 361 CB TRP A 23 37.334 -0.413 5.500 1.00 0.00 C ATOM 362 CG TRP A 23 36.777 -1.156 6.679 1.00 0.00 C ATOM 363 CD1 TRP A 23 35.499 -1.071 7.095 1.00 0.00 C ATOM 364 CD2 TRP A 23 37.450 -2.013 7.627 1.00 0.00 C ATOM 365 NE1 TRP A 23 35.342 -1.844 8.234 1.00 0.00 N ATOM 366 CE2 TRP A 23 36.528 -2.442 8.604 1.00 0.00 C ATOM 367 CE3 TRP A 23 38.754 -2.451 7.711 1.00 0.00 C ATOM 368 CZ2 TRP A 23 36.913 -3.287 9.647 1.00 0.00 C ATOM 369 CZ3 TRP A 23 39.164 -3.302 8.751 1.00 0.00 C ATOM 370 CH2 TRP A 23 38.242 -3.717 9.724 1.00 0.00 C ATOM 0 H TRP A 23 36.136 -1.275 3.587 1.00 0.00 H new ATOM 0 HA TRP A 23 38.925 -0.731 4.103 1.00 0.00 H new ATOM 0 HB2 TRP A 23 38.033 0.341 5.863 1.00 0.00 H new ATOM 0 HB3 TRP A 23 36.520 0.118 5.007 1.00 0.00 H new ATOM 0 HD1 TRP A 23 34.721 -0.493 6.618 1.00 0.00 H new ATOM 0 HE1 TRP A 23 34.461 -1.956 8.735 1.00 0.00 H new ATOM 0 HE3 TRP A 23 39.471 -2.136 6.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 36.193 -3.605 10.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 40.189 -3.637 8.802 1.00 0.00 H new ATOM 0 HH2 TRP A 23 38.557 -4.365 10.528 1.00 0.00 H new ATOM 381 N LEU A 24 37.747 -3.443 5.459 1.00 0.00 N ATOM 382 CA LEU A 24 38.180 -4.761 5.981 1.00 0.00 C ATOM 383 C LEU A 24 39.239 -5.380 5.062 1.00 0.00 C ATOM 384 O LEU A 24 40.143 -6.055 5.512 1.00 0.00 O ATOM 385 CB LEU A 24 36.957 -5.665 6.036 1.00 0.00 C ATOM 386 CG LEU A 24 36.386 -5.645 7.451 1.00 0.00 C ATOM 387 CD1 LEU A 24 35.215 -4.663 7.508 1.00 0.00 C ATOM 388 CD2 LEU A 24 35.903 -7.045 7.826 1.00 0.00 C ATOM 0 H LEU A 24 36.743 -3.270 5.515 1.00 0.00 H new ATOM 0 HA LEU A 24 38.618 -4.643 6.972 1.00 0.00 H new ATOM 0 HB2 LEU A 24 36.206 -5.326 5.322 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.228 -6.682 5.754 1.00 0.00 H new ATOM 0 HG LEU A 24 37.158 -5.332 8.154 1.00 0.00 H new ATOM 0 HD11 LEU A 24 34.804 -4.645 8.517 1.00 0.00 H new ATOM 0 HD12 LEU A 24 35.563 -3.665 7.241 1.00 0.00 H new ATOM 0 HD13 LEU A 24 34.442 -4.977 6.807 1.00 0.00 H new ATOM 0 HD21 LEU A 24 35.495 -7.031 8.837 1.00 0.00 H new ATOM 0 HD22 LEU A 24 35.129 -7.362 7.127 1.00 0.00 H new ATOM 0 HD23 LEU A 24 36.740 -7.742 7.782 1.00 0.00 H new ATOM 400 N ARG A 25 39.132 -5.165 3.780 1.00 0.00 N ATOM 401 CA ARG A 25 40.131 -5.754 2.841 1.00 0.00 C ATOM 402 C ARG A 25 41.530 -5.224 3.161 1.00 0.00 C ATOM 403 O ARG A 25 42.480 -5.974 3.261 1.00 0.00 O ATOM 404 CB ARG A 25 39.766 -5.375 1.404 1.00 0.00 C ATOM 405 CG ARG A 25 40.674 -6.128 0.431 1.00 0.00 C ATOM 406 CD ARG A 25 39.825 -6.744 -0.682 1.00 0.00 C ATOM 407 NE ARG A 25 39.330 -8.079 -0.245 1.00 0.00 N ATOM 408 CZ ARG A 25 40.178 -9.007 0.102 1.00 0.00 C ATOM 409 NH1 ARG A 25 40.903 -9.600 -0.806 1.00 0.00 N ATOM 410 NH2 ARG A 25 40.302 -9.341 1.358 1.00 0.00 N ATOM 0 H ARG A 25 38.398 -4.608 3.342 1.00 0.00 H new ATOM 0 HA ARG A 25 40.124 -6.838 2.951 1.00 0.00 H new ATOM 0 HB2 ARG A 25 38.722 -5.619 1.206 1.00 0.00 H new ATOM 0 HB3 ARG A 25 39.875 -4.300 1.261 1.00 0.00 H new ATOM 0 HG2 ARG A 25 41.413 -5.449 0.006 1.00 0.00 H new ATOM 0 HG3 ARG A 25 41.224 -6.908 0.958 1.00 0.00 H new ATOM 0 HD2 ARG A 25 38.984 -6.091 -0.917 1.00 0.00 H new ATOM 0 HD3 ARG A 25 40.416 -6.843 -1.593 1.00 0.00 H new ATOM 0 HE ARG A 25 38.328 -8.267 -0.217 1.00 0.00 H new ATOM 0 HH11 ARG A 25 40.807 -9.338 -1.787 1.00 0.00 H new ATOM 0 HH12 ARG A 25 41.566 -10.326 -0.535 1.00 0.00 H new ATOM 0 HH21 ARG A 25 39.736 -8.876 2.068 1.00 0.00 H new ATOM 0 HH22 ARG A 25 40.965 -10.067 1.630 1.00 0.00 H new ATOM 424 N LYS A 26 41.668 -3.937 3.310 1.00 0.00 N ATOM 425 CA LYS A 26 43.009 -3.361 3.609 1.00 0.00 C ATOM 426 C LYS A 26 43.500 -3.841 4.979 1.00 0.00 C ATOM 427 O LYS A 26 44.633 -3.612 5.354 1.00 0.00 O ATOM 428 CB LYS A 26 42.916 -1.834 3.603 1.00 0.00 C ATOM 429 CG LYS A 26 42.582 -1.352 2.190 1.00 0.00 C ATOM 430 CD LYS A 26 42.569 0.177 2.163 1.00 0.00 C ATOM 431 CE LYS A 26 43.028 0.668 0.789 1.00 0.00 C ATOM 432 NZ LYS A 26 41.854 0.754 -0.125 1.00 0.00 N ATOM 0 H LYS A 26 40.910 -3.258 3.238 1.00 0.00 H new ATOM 0 HA LYS A 26 43.716 -3.690 2.848 1.00 0.00 H new ATOM 0 HB2 LYS A 26 42.149 -1.502 4.303 1.00 0.00 H new ATOM 0 HB3 LYS A 26 43.859 -1.400 3.934 1.00 0.00 H new ATOM 0 HG2 LYS A 26 43.317 -1.733 1.481 1.00 0.00 H new ATOM 0 HG3 LYS A 26 41.611 -1.740 1.882 1.00 0.00 H new ATOM 0 HD2 LYS A 26 41.566 0.546 2.376 1.00 0.00 H new ATOM 0 HD3 LYS A 26 43.225 0.570 2.939 1.00 0.00 H new ATOM 0 HE2 LYS A 26 43.504 1.644 0.880 1.00 0.00 H new ATOM 0 HE3 LYS A 26 43.773 -0.013 0.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 42.165 1.088 -1.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 41.419 -0.186 -0.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 41.158 1.420 0.266 1.00 0.00 H new