USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 89 hydrogens (2 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 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 HIS : no HD1:sc= 0.00092 X(o=0.00092,f=-0.37) USER MOD Single : A 12 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0461) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -6.912 2.447 -6.490 1.00 0.00 N ATOM 2 CA SER A 1 -6.599 2.305 -7.923 1.00 0.00 C ATOM 3 C SER A 1 -5.183 1.775 -8.146 1.00 0.00 C ATOM 4 O SER A 1 -5.004 0.769 -8.832 1.00 0.00 O ATOM 5 CB SER A 1 -6.809 3.630 -8.665 1.00 0.00 C ATOM 6 OG SER A 1 -8.137 4.078 -8.487 1.00 0.00 O ATOM 0 H1 SER A 1 -7.881 2.809 -6.380 1.00 0.00 H new ATOM 0 H2 SER A 1 -6.834 1.521 -6.024 1.00 0.00 H new ATOM 0 H3 SER A 1 -6.243 3.112 -6.053 1.00 0.00 H new ATOM 0 HA SER A 1 -7.291 1.569 -8.333 1.00 0.00 H new ATOM 0 HB2 SER A 1 -6.111 4.379 -8.293 1.00 0.00 H new ATOM 0 HB3 SER A 1 -6.600 3.499 -9.727 1.00 0.00 H new ATOM 0 HG SER A 1 -8.263 4.926 -8.962 1.00 0.00 H new ATOM 14 N CYS A 2 -4.185 2.460 -7.569 1.00 0.00 N ATOM 15 CA CYS A 2 -2.783 2.085 -7.666 1.00 0.00 C ATOM 16 C CYS A 2 -2.102 2.260 -6.312 1.00 0.00 C ATOM 17 O CYS A 2 -2.434 3.174 -5.559 1.00 0.00 O ATOM 18 CB CYS A 2 -2.070 2.921 -8.742 1.00 0.00 C ATOM 19 SG CYS A 2 -2.944 3.146 -10.320 1.00 0.00 S ATOM 0 H CYS A 2 -4.341 3.302 -7.015 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.721 1.036 -7.957 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.864 3.907 -8.325 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.107 2.455 -8.951 1.00 0.00 H new ATOM 24 N HIS A 3 -1.143 1.374 -6.026 1.00 0.00 N ATOM 25 CA HIS A 3 -0.311 1.377 -4.833 1.00 0.00 C ATOM 26 C HIS A 3 1.145 1.458 -5.280 1.00 0.00 C ATOM 27 O HIS A 3 1.503 0.897 -6.314 1.00 0.00 O ATOM 28 CB HIS A 3 -0.564 0.100 -4.023 1.00 0.00 C ATOM 29 CG HIS A 3 -0.253 -1.166 -4.783 1.00 0.00 C ATOM 30 ND1 HIS A 3 -1.172 -1.727 -5.670 1.00 0.00 N ATOM 31 CD2 HIS A 3 0.896 -1.912 -4.803 1.00 0.00 C ATOM 32 CE1 HIS A 3 -0.537 -2.776 -6.199 1.00 0.00 C ATOM 33 NE2 HIS A 3 0.702 -2.935 -5.707 1.00 0.00 N ATOM 0 H HIS A 3 -0.920 0.601 -6.654 1.00 0.00 H new ATOM 0 HA HIS A 3 -0.548 2.229 -4.196 1.00 0.00 H new ATOM 0 HB2 HIS A 3 0.041 0.128 -3.117 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -1.608 0.079 -3.709 1.00 0.00 H new ATOM 0 HD2 HIS A 3 1.787 -1.732 -4.220 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -0.973 -3.426 -6.943 1.00 0.00 H new ATOM 0 HE2 HIS A 3 1.368 -3.667 -5.953 1.00 0.00 H new ATOM 41 N PHE A 4 1.993 2.155 -4.517 1.00 0.00 N ATOM 42 CA PHE A 4 3.401 2.256 -4.864 1.00 0.00 C ATOM 43 C PHE A 4 4.094 0.913 -4.621 1.00 0.00 C ATOM 44 O PHE A 4 3.769 0.209 -3.666 1.00 0.00 O ATOM 45 CB PHE A 4 4.072 3.398 -4.098 1.00 0.00 C ATOM 46 CG PHE A 4 5.417 3.775 -4.687 1.00 0.00 C ATOM 47 CD1 PHE A 4 5.471 4.644 -5.793 1.00 0.00 C ATOM 48 CD2 PHE A 4 6.590 3.137 -4.242 1.00 0.00 C ATOM 49 CE1 PHE A 4 6.697 4.897 -6.432 1.00 0.00 C ATOM 50 CE2 PHE A 4 7.812 3.375 -4.895 1.00 0.00 C ATOM 51 CZ PHE A 4 7.866 4.257 -5.988 1.00 0.00 C ATOM 0 H PHE A 4 1.727 2.650 -3.666 1.00 0.00 H new ATOM 0 HA PHE A 4 3.492 2.493 -5.924 1.00 0.00 H new ATOM 0 HB2 PHE A 4 3.418 4.270 -4.104 1.00 0.00 H new ATOM 0 HB3 PHE A 4 4.203 3.106 -3.056 1.00 0.00 H new ATOM 0 HD1 PHE A 4 4.569 5.117 -6.151 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.551 2.464 -3.398 1.00 0.00 H new ATOM 0 HE1 PHE A 4 6.740 5.584 -7.265 1.00 0.00 H new ATOM 0 HE2 PHE A 4 8.710 2.880 -4.557 1.00 0.00 H new ATOM 0 HZ PHE A 4 8.806 4.443 -6.486 1.00 0.00 H new ATOM 61 N GLY A 5 5.034 0.557 -5.500 1.00 0.00 N ATOM 62 CA GLY A 5 5.745 -0.708 -5.458 1.00 0.00 C ATOM 63 C GLY A 5 7.015 -0.637 -6.309 1.00 0.00 C ATOM 64 O GLY A 5 7.465 0.458 -6.649 1.00 0.00 O ATOM 0 H GLY A 5 5.322 1.157 -6.273 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.004 -0.953 -4.428 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.100 -1.507 -5.823 1.00 0.00 H new ATOM 68 N PRO A 6 7.603 -1.797 -6.649 1.00 0.00 N ATOM 69 CA PRO A 6 8.841 -1.908 -7.410 1.00 0.00 C ATOM 70 C PRO A 6 8.829 -1.111 -8.717 1.00 0.00 C ATOM 71 O PRO A 6 9.791 -0.404 -9.011 1.00 0.00 O ATOM 72 CB PRO A 6 9.035 -3.406 -7.663 1.00 0.00 C ATOM 73 CG PRO A 6 8.345 -4.044 -6.460 1.00 0.00 C ATOM 74 CD PRO A 6 7.155 -3.114 -6.227 1.00 0.00 C ATOM 0 HA PRO A 6 9.669 -1.476 -6.847 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.581 -3.720 -8.603 1.00 0.00 H new ATOM 0 HB3 PRO A 6 10.090 -3.674 -7.713 1.00 0.00 H new ATOM 0 HG2 PRO A 6 8.027 -5.065 -6.670 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.002 -4.087 -5.591 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.287 -3.436 -6.802 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.859 -3.110 -5.178 1.00 0.00 H new ATOM 82 N LEU A 7 7.739 -1.213 -9.487 1.00 0.00 N ATOM 83 CA LEU A 7 7.608 -0.575 -10.790 1.00 0.00 C ATOM 84 C LEU A 7 6.802 0.715 -10.633 1.00 0.00 C ATOM 85 O LEU A 7 5.732 0.869 -11.220 1.00 0.00 O ATOM 86 CB LEU A 7 6.952 -1.549 -11.784 1.00 0.00 C ATOM 87 CG LEU A 7 7.696 -2.888 -11.933 1.00 0.00 C ATOM 88 CD1 LEU A 7 6.941 -3.770 -12.933 1.00 0.00 C ATOM 89 CD2 LEU A 7 9.141 -2.700 -12.411 1.00 0.00 C ATOM 0 H LEU A 7 6.916 -1.749 -9.213 1.00 0.00 H new ATOM 0 HA LEU A 7 8.589 -0.317 -11.189 1.00 0.00 H new ATOM 0 HB2 LEU A 7 5.930 -1.747 -11.462 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.891 -1.069 -12.761 1.00 0.00 H new ATOM 0 HG LEU A 7 7.734 -3.360 -10.951 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.462 -4.721 -13.045 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.930 -3.950 -12.568 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.894 -3.267 -13.899 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.624 -3.673 -12.501 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.142 -2.204 -13.381 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.686 -2.089 -11.691 1.00 0.00 H new ATOM 101 N GLY A 8 7.337 1.645 -9.832 1.00 0.00 N ATOM 102 CA GLY A 8 6.720 2.932 -9.558 1.00 0.00 C ATOM 103 C GLY A 8 5.338 2.740 -8.937 1.00 0.00 C ATOM 104 O GLY A 8 5.194 1.986 -7.978 1.00 0.00 O ATOM 0 H GLY A 8 8.227 1.514 -9.351 1.00 0.00 H new ATOM 0 HA2 GLY A 8 7.352 3.509 -8.883 1.00 0.00 H new ATOM 0 HA3 GLY A 8 6.634 3.505 -10.481 1.00 0.00 H new ATOM 108 N TRP A 9 4.320 3.390 -9.509 1.00 0.00 N ATOM 109 CA TRP A 9 2.931 3.150 -9.154 1.00 0.00 C ATOM 110 C TRP A 9 2.432 1.906 -9.884 1.00 0.00 C ATOM 111 O TRP A 9 2.353 1.890 -11.111 1.00 0.00 O ATOM 112 CB TRP A 9 2.085 4.386 -9.468 1.00 0.00 C ATOM 113 CG TRP A 9 2.292 5.505 -8.496 1.00 0.00 C ATOM 114 CD1 TRP A 9 3.086 6.582 -8.680 1.00 0.00 C ATOM 115 CD2 TRP A 9 1.756 5.630 -7.146 1.00 0.00 C ATOM 116 NE1 TRP A 9 3.078 7.370 -7.546 1.00 0.00 N ATOM 117 CE2 TRP A 9 2.277 6.822 -6.564 1.00 0.00 C ATOM 118 CE3 TRP A 9 0.889 4.851 -6.349 1.00 0.00 C ATOM 119 CZ2 TRP A 9 1.958 7.219 -5.256 1.00 0.00 C ATOM 120 CZ3 TRP A 9 0.557 5.243 -5.039 1.00 0.00 C ATOM 121 CH2 TRP A 9 1.094 6.421 -4.490 1.00 0.00 C ATOM 0 H TRP A 9 4.444 4.098 -10.233 1.00 0.00 H new ATOM 0 HA TRP A 9 2.843 2.968 -8.083 1.00 0.00 H new ATOM 0 HB2 TRP A 9 2.324 4.737 -10.472 1.00 0.00 H new ATOM 0 HB3 TRP A 9 1.032 4.106 -9.471 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.644 6.795 -9.580 1.00 0.00 H new ATOM 0 HE1 TRP A 9 3.596 8.243 -7.447 1.00 0.00 H new ATOM 0 HE3 TRP A 9 0.474 3.939 -6.752 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 2.372 8.127 -4.844 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -0.115 4.635 -4.451 1.00 0.00 H new ATOM 0 HH2 TRP A 9 0.842 6.711 -3.481 1.00 0.00 H new ATOM 132 N VAL A 10 2.090 0.873 -9.108 1.00 0.00 N ATOM 133 CA VAL A 10 1.619 -0.413 -9.589 1.00 0.00 C ATOM 134 C VAL A 10 0.097 -0.398 -9.474 1.00 0.00 C ATOM 135 O VAL A 10 -0.442 -0.304 -8.372 1.00 0.00 O ATOM 136 CB VAL A 10 2.253 -1.537 -8.749 1.00 0.00 C ATOM 137 CG1 VAL A 10 1.769 -2.912 -9.224 1.00 0.00 C ATOM 138 CG2 VAL A 10 3.786 -1.489 -8.836 1.00 0.00 C ATOM 0 H VAL A 10 2.138 0.920 -8.090 1.00 0.00 H new ATOM 0 HA VAL A 10 1.903 -0.594 -10.626 1.00 0.00 H new ATOM 0 HB VAL A 10 1.946 -1.383 -7.714 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.230 -3.690 -8.616 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.685 -2.970 -9.126 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.047 -3.055 -10.268 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.210 -2.293 -8.234 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.096 -1.611 -9.874 1.00 0.00 H new ATOM 0 HG23 VAL A 10 4.142 -0.529 -8.462 1.00 0.00 H new ATOM 148 N CYS A 11 -0.588 -0.457 -10.621 1.00 0.00 N ATOM 149 CA CYS A 11 -2.028 -0.275 -10.719 1.00 0.00 C ATOM 150 C CYS A 11 -2.745 -1.618 -10.806 1.00 0.00 C ATOM 151 O CYS A 11 -2.238 -2.563 -11.410 1.00 0.00 O ATOM 152 CB CYS A 11 -2.348 0.616 -11.919 1.00 0.00 C ATOM 153 SG CYS A 11 -1.750 2.321 -11.760 1.00 0.00 S ATOM 0 H CYS A 11 -0.142 -0.636 -11.521 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.389 0.218 -9.816 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.912 0.172 -12.814 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.428 0.634 -12.066 1.00 0.00 H new ATOM 158 N LYS A 12 -3.930 -1.690 -10.188 1.00 0.00 N ATOM 159 CA LYS A 12 -4.746 -2.892 -10.121 1.00 0.00 C ATOM 160 C LYS A 12 -5.513 -3.058 -11.437 1.00 0.00 C ATOM 161 O LYS A 12 -6.718 -2.826 -11.508 1.00 0.00 O ATOM 162 CB LYS A 12 -5.663 -2.799 -8.891 1.00 0.00 C ATOM 163 CG LYS A 12 -6.383 -4.124 -8.607 1.00 0.00 C ATOM 164 CD LYS A 12 -7.244 -3.995 -7.344 1.00 0.00 C ATOM 165 CE LYS A 12 -8.038 -5.276 -7.062 1.00 0.00 C ATOM 166 NZ LYS A 12 -7.158 -6.419 -6.763 1.00 0.00 N ATOM 0 H LYS A 12 -4.351 -0.892 -9.712 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.132 -3.784 -10.001 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.073 -2.514 -8.020 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.401 -2.012 -9.048 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -7.009 -4.396 -9.457 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.653 -4.923 -8.479 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.605 -3.768 -6.490 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.933 -3.158 -7.458 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.711 -5.107 -6.221 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.660 -5.514 -7.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.736 -7.241 -6.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.593 -6.651 -7.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.523 -6.172 -5.977 1.00 0.00 H new HETATM 180 N NH2 A 13 -4.805 -3.459 -12.495 1.00 0.00 N TER 183 NH2 A 13