USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 68 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 26 SER OG : rot 180:sc= 0.619 USER MOD Set 1.2: A 27 ASN : amide:sc= -3.36! C(o=-2.7!,f=-6.2!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 25 -7.127 0.635 7.185 1.00 0.00 N ATOM 2 CA GLY A 25 -6.080 0.961 6.233 1.00 0.00 C ATOM 3 C GLY A 25 -6.324 0.269 4.890 1.00 0.00 C ATOM 4 O GLY A 25 -6.390 -0.959 4.824 1.00 0.00 O ATOM 0 HA2 GLY A 25 -6.039 2.040 6.088 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.113 0.656 6.633 1.00 0.00 H new ATOM 8 N SER A 26 -6.453 1.084 3.854 1.00 0.00 N ATOM 9 CA SER A 26 -6.689 0.563 2.518 1.00 0.00 C ATOM 10 C SER A 26 -5.419 -0.103 1.984 1.00 0.00 C ATOM 11 O SER A 26 -4.614 -0.621 2.757 1.00 0.00 O ATOM 12 CB SER A 26 -7.145 1.673 1.568 1.00 0.00 C ATOM 13 OG SER A 26 -7.643 1.152 0.339 1.00 0.00 O ATOM 0 H SER A 26 -6.399 2.101 3.912 1.00 0.00 H new ATOM 0 HA SER A 26 -7.485 -0.180 2.576 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.921 2.267 2.051 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.309 2.343 1.366 1.00 0.00 H new ATOM 0 HG SER A 26 -7.925 1.891 -0.239 1.00 0.00 H new ATOM 18 N ASN A 27 -5.280 -0.069 0.667 1.00 0.00 N ATOM 19 CA ASN A 27 -4.122 -0.663 0.021 1.00 0.00 C ATOM 20 C ASN A 27 -2.864 0.102 0.434 1.00 0.00 C ATOM 21 O ASN A 27 -1.750 -0.392 0.268 1.00 0.00 O ATOM 22 CB ASN A 27 -4.243 -0.589 -1.503 1.00 0.00 C ATOM 23 CG ASN A 27 -4.323 0.865 -1.975 1.00 0.00 C ATOM 24 OD1 ASN A 27 -4.757 1.754 -1.261 1.00 0.00 O ATOM 25 ND2 ASN A 27 -3.882 1.055 -3.215 1.00 0.00 N ATOM 0 H ASN A 27 -5.950 0.361 0.029 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.064 -1.707 0.328 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -3.385 -1.078 -1.964 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.131 -1.130 -1.828 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.894 1.990 -3.623 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.531 0.266 -3.758 1.00 0.00 H new ATOM 31 N LYS A 28 -3.084 1.297 0.964 1.00 0.00 N ATOM 32 CA LYS A 28 -1.982 2.135 1.402 1.00 0.00 C ATOM 33 C LYS A 28 -0.939 1.269 2.114 1.00 0.00 C ATOM 34 O LYS A 28 0.261 1.509 1.989 1.00 0.00 O ATOM 35 CB LYS A 28 -2.498 3.298 2.252 1.00 0.00 C ATOM 36 CG LYS A 28 -3.430 4.199 1.439 1.00 0.00 C ATOM 37 CD LYS A 28 -2.633 5.132 0.526 1.00 0.00 C ATOM 38 CE LYS A 28 -3.076 6.585 0.705 1.00 0.00 C ATOM 39 NZ LYS A 28 -4.145 6.923 -0.262 1.00 0.00 N ATOM 0 H LYS A 28 -4.009 1.704 1.100 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.487 2.591 0.545 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.028 2.910 3.122 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.657 3.882 2.626 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.103 3.586 0.840 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.051 4.788 2.113 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.570 5.042 0.748 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.768 4.832 -0.513 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.435 6.739 1.722 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.225 7.251 0.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.435 7.913 -0.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.790 6.795 -1.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.963 6.299 -0.108 1.00 0.00 H new ATOM 48 N GLY A 29 -1.436 0.281 2.843 1.00 0.00 N ATOM 49 CA GLY A 29 -0.562 -0.621 3.574 1.00 0.00 C ATOM 50 C GLY A 29 0.453 -1.280 2.638 1.00 0.00 C ATOM 51 O GLY A 29 1.634 -1.378 2.967 1.00 0.00 O ATOM 0 H GLY A 29 -2.432 0.085 2.943 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.038 -0.071 4.355 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.157 -1.388 4.069 1.00 0.00 H new ATOM 55 N ALA A 30 -0.045 -1.715 1.489 1.00 0.00 N ATOM 56 CA ALA A 30 0.804 -2.362 0.503 1.00 0.00 C ATOM 57 C ALA A 30 1.504 -1.294 -0.340 1.00 0.00 C ATOM 58 O ALA A 30 2.606 -1.516 -0.840 1.00 0.00 O ATOM 59 CB ALA A 30 -0.036 -3.317 -0.347 1.00 0.00 C ATOM 0 H ALA A 30 -1.025 -1.632 1.219 1.00 0.00 H new ATOM 0 HA ALA A 30 1.577 -2.955 0.992 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.601 -3.802 -1.086 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.488 -4.073 0.295 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.821 -2.757 -0.856 1.00 0.00 H new ATOM 65 N ILE A 31 0.835 -0.158 -0.472 1.00 0.00 N ATOM 66 CA ILE A 31 1.379 0.946 -1.246 1.00 0.00 C ATOM 67 C ILE A 31 2.842 1.163 -0.857 1.00 0.00 C ATOM 68 O ILE A 31 3.628 1.684 -1.647 1.00 0.00 O ATOM 69 CB ILE A 31 0.508 2.193 -1.086 1.00 0.00 C ATOM 70 CG1 ILE A 31 -0.879 1.976 -1.695 1.00 0.00 C ATOM 71 CG2 ILE A 31 1.203 3.425 -1.667 1.00 0.00 C ATOM 72 CD1 ILE A 31 -0.775 1.315 -3.072 1.00 0.00 C ATOM 0 H ILE A 31 -0.079 0.022 -0.056 1.00 0.00 H new ATOM 0 HA ILE A 31 1.363 0.710 -2.310 1.00 0.00 H new ATOM 0 HB ILE A 31 0.366 2.376 -0.021 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.478 1.352 -1.032 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -1.395 2.932 -1.784 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.562 4.298 -1.540 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.147 3.589 -1.147 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.396 3.267 -2.728 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.774 1.172 -3.483 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.196 1.953 -3.739 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.281 0.348 -2.975 1.00 0.00 H new ATOM 83 N ILE A 32 3.165 0.754 0.362 1.00 0.00 N ATOM 84 CA ILE A 32 4.520 0.898 0.865 1.00 0.00 C ATOM 85 C ILE A 32 5.495 0.230 -0.107 1.00 0.00 C ATOM 86 O ILE A 32 6.691 0.515 -0.086 1.00 0.00 O ATOM 87 CB ILE A 32 4.619 0.365 2.296 1.00 0.00 C ATOM 88 CG1 ILE A 32 3.868 1.275 3.272 1.00 0.00 C ATOM 89 CG2 ILE A 32 6.079 0.165 2.707 1.00 0.00 C ATOM 90 CD1 ILE A 32 4.467 1.182 4.678 1.00 0.00 C ATOM 0 H ILE A 32 2.511 0.323 1.015 1.00 0.00 H new ATOM 0 HA ILE A 32 4.795 1.951 0.920 1.00 0.00 H new ATOM 0 HB ILE A 32 4.138 -0.613 2.331 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.912 2.306 2.921 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.815 0.993 3.302 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.121 -0.214 3.728 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.552 -0.551 2.034 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.606 1.117 2.652 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.916 1.838 5.352 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.399 0.154 5.035 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.513 1.488 4.649 1.00 0.00 H new ATOM 101 N GLY A 33 4.946 -0.645 -0.938 1.00 0.00 N ATOM 102 CA GLY A 33 5.752 -1.355 -1.916 1.00 0.00 C ATOM 103 C GLY A 33 6.505 -0.376 -2.820 1.00 0.00 C ATOM 104 O GLY A 33 7.409 -0.773 -3.554 1.00 0.00 O ATOM 0 H GLY A 33 3.953 -0.878 -0.954 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.463 -2.004 -1.405 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.113 -1.997 -2.522 1.00 0.00 H new ATOM 108 N LEU A 34 6.104 0.884 -2.738 1.00 0.00 N ATOM 109 CA LEU A 34 6.729 1.922 -3.540 1.00 0.00 C ATOM 110 C LEU A 34 6.381 3.292 -2.953 1.00 0.00 C ATOM 111 O LEU A 34 6.041 4.218 -3.688 1.00 0.00 O ATOM 112 CB LEU A 34 6.344 1.767 -5.011 1.00 0.00 C ATOM 113 CG LEU A 34 7.484 1.909 -6.022 1.00 0.00 C ATOM 114 CD1 LEU A 34 8.154 3.279 -5.903 1.00 0.00 C ATOM 115 CD2 LEU A 34 8.489 0.765 -5.878 1.00 0.00 C ATOM 0 H LEU A 34 5.354 1.210 -2.128 1.00 0.00 H new ATOM 0 HA LEU A 34 7.814 1.827 -3.508 1.00 0.00 H new ATOM 0 HB2 LEU A 34 5.886 0.787 -5.145 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.582 2.510 -5.247 1.00 0.00 H new ATOM 0 HG LEU A 34 7.062 1.843 -7.025 1.00 0.00 H new ATOM 0 HD11 LEU A 34 8.961 3.354 -6.632 1.00 0.00 H new ATOM 0 HD12 LEU A 34 7.419 4.061 -6.093 1.00 0.00 H new ATOM 0 HD13 LEU A 34 8.561 3.399 -4.899 1.00 0.00 H new ATOM 0 HD21 LEU A 34 9.289 0.889 -6.608 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.910 0.775 -4.873 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.985 -0.186 -6.051 1.00 0.00 H new ATOM 126 N MET A 35 6.477 3.377 -1.634 1.00 0.00 N ATOM 127 CA MET A 35 6.177 4.619 -0.941 1.00 0.00 C ATOM 128 C MET A 35 6.795 5.815 -1.667 1.00 0.00 C ATOM 129 O MET A 35 8.017 5.936 -1.744 1.00 0.00 O ATOM 130 CB MET A 35 6.720 4.550 0.488 1.00 0.00 C ATOM 131 CG MET A 35 6.185 5.707 1.334 1.00 0.00 C ATOM 132 SD MET A 35 7.539 6.575 2.107 1.00 0.00 S ATOM 133 CE MET A 35 7.104 8.256 1.698 1.00 0.00 C ATOM 0 H MET A 35 6.758 2.607 -1.027 1.00 0.00 H new ATOM 0 HA MET A 35 5.095 4.751 -0.921 1.00 0.00 H new ATOM 0 HB2 MET A 35 6.437 3.601 0.943 1.00 0.00 H new ATOM 0 HB3 MET A 35 7.809 4.582 0.469 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.613 6.392 0.708 1.00 0.00 H new ATOM 0 HG3 MET A 35 5.504 5.327 2.095 1.00 0.00 H new ATOM 0 HE1 MET A 35 7.851 8.935 2.108 1.00 0.00 H new ATOM 0 HE2 MET A 35 7.067 8.369 0.614 1.00 0.00 H new ATOM 0 HE3 MET A 35 6.128 8.492 2.121 1.00 0.00 H new TER 141 MET A 35