USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 66 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 CYS N :NH3+ 153:sc= 0.885 (180deg=0.22) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -0.633 X(o=-0.63,f=-0.94) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.966 0.319 -0.189 1.00 0.00 N ATOM 2 CA CYS A 1 2.681 -0.440 1.012 1.00 0.00 C ATOM 3 C CYS A 1 2.926 -1.886 0.680 1.00 0.00 C ATOM 4 O CYS A 1 2.938 -2.243 -0.498 1.00 0.00 O ATOM 5 CB CYS A 1 1.214 -0.227 1.398 1.00 0.00 C ATOM 6 SG CYS A 1 0.658 1.521 1.275 1.00 0.00 S ATOM 0 H1 CYS A 1 2.410 1.198 -0.185 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.979 0.551 -0.221 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.714 -0.246 -1.025 1.00 0.00 H new ATOM 0 HA CYS A 1 3.307 -0.127 1.847 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.586 -0.844 0.755 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.063 -0.575 2.420 1.00 0.00 H new ATOM 13 N TYR A 2 3.145 -2.717 1.677 1.00 0.00 N ATOM 14 CA TYR A 2 3.371 -4.127 1.436 1.00 0.00 C ATOM 15 C TYR A 2 2.055 -4.839 1.430 1.00 0.00 C ATOM 16 O TYR A 2 1.852 -5.794 0.682 1.00 0.00 O ATOM 17 CB TYR A 2 4.331 -4.733 2.465 1.00 0.00 C ATOM 18 CG TYR A 2 5.743 -4.217 2.332 1.00 0.00 C ATOM 19 CD1 TYR A 2 6.627 -4.809 1.447 1.00 0.00 C ATOM 20 CD2 TYR A 2 6.192 -3.132 3.073 1.00 0.00 C ATOM 21 CE1 TYR A 2 7.912 -4.344 1.297 1.00 0.00 C ATOM 22 CE2 TYR A 2 7.475 -2.657 2.925 1.00 0.00 C ATOM 23 CZ TYR A 2 8.333 -3.269 2.039 1.00 0.00 C ATOM 24 OH TYR A 2 9.613 -2.784 1.878 1.00 0.00 O ATOM 0 H TYR A 2 3.171 -2.442 2.659 1.00 0.00 H new ATOM 0 HA TYR A 2 3.848 -4.246 0.463 1.00 0.00 H new ATOM 0 HB2 TYR A 2 3.964 -4.515 3.468 1.00 0.00 H new ATOM 0 HB3 TYR A 2 4.335 -5.817 2.355 1.00 0.00 H new ATOM 0 HD1 TYR A 2 6.300 -5.655 0.861 1.00 0.00 H new ATOM 0 HD2 TYR A 2 5.525 -2.654 3.775 1.00 0.00 H new ATOM 0 HE1 TYR A 2 8.585 -4.821 0.600 1.00 0.00 H new ATOM 0 HE2 TYR A 2 7.808 -1.807 3.502 1.00 0.00 H new ATOM 0 HH TYR A 2 9.751 -2.020 2.477 1.00 0.00 H new ATOM 34 N ILE A 3 1.152 -4.368 2.241 1.00 0.00 N ATOM 35 CA ILE A 3 -0.190 -4.852 2.208 1.00 0.00 C ATOM 36 C ILE A 3 -0.905 -3.998 1.177 1.00 0.00 C ATOM 37 O ILE A 3 -0.824 -2.768 1.228 1.00 0.00 O ATOM 38 CB ILE A 3 -0.892 -4.697 3.577 1.00 0.00 C ATOM 39 CG1 ILE A 3 -0.039 -5.314 4.697 1.00 0.00 C ATOM 40 CG2 ILE A 3 -2.274 -5.353 3.540 1.00 0.00 C ATOM 41 CD1 ILE A 3 -0.612 -5.133 6.089 1.00 0.00 C ATOM 0 H ILE A 3 1.327 -3.643 2.937 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.206 -5.914 1.965 1.00 0.00 H new ATOM 0 HB ILE A 3 -1.013 -3.634 3.784 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.080 -6.380 4.502 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.956 -4.871 4.666 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.758 -5.237 4.510 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.883 -4.876 2.771 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.167 -6.414 3.312 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.051 -5.597 6.819 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.705 -4.069 6.309 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.595 -5.602 6.142 1.00 0.00 H new ATOM 53 N GLN A 4 -1.577 -4.619 0.245 1.00 0.00 N ATOM 54 CA GLN A 4 -2.221 -3.882 -0.835 1.00 0.00 C ATOM 55 C GLN A 4 -3.540 -3.271 -0.442 1.00 0.00 C ATOM 56 O GLN A 4 -4.170 -2.556 -1.225 1.00 0.00 O ATOM 57 CB GLN A 4 -2.298 -4.661 -2.139 1.00 0.00 C ATOM 58 CG GLN A 4 -0.951 -4.848 -2.810 1.00 0.00 C ATOM 59 CD GLN A 4 -0.247 -3.523 -3.075 1.00 0.00 C ATOM 60 OE1 GLN A 4 0.517 -3.034 -2.244 1.00 0.00 O ATOM 61 NE2 GLN A 4 -0.504 -2.928 -4.205 1.00 0.00 N ATOM 0 H GLN A 4 -1.699 -5.631 0.202 1.00 0.00 H new ATOM 0 HA GLN A 4 -1.556 -3.042 -1.033 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.737 -5.639 -1.944 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -2.968 -4.142 -2.824 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -0.318 -5.473 -2.181 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -1.088 -5.379 -3.752 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -1.142 -3.358 -4.874 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -0.067 -2.032 -4.420 1.00 0.00 H new ATOM 70 N GLY A 5 -3.940 -3.520 0.775 1.00 0.00 N ATOM 71 CA GLY A 5 -5.066 -2.828 1.363 1.00 0.00 C ATOM 72 C GLY A 5 -4.565 -1.501 1.906 1.00 0.00 C ATOM 73 O GLY A 5 -4.719 -1.185 3.092 1.00 0.00 O ATOM 0 H GLY A 5 -3.500 -4.205 1.389 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.846 -2.666 0.619 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.507 -3.425 2.161 1.00 0.00 H new ATOM 77 N CYS A 6 -3.933 -0.769 1.024 1.00 0.00 N ATOM 78 CA CYS A 6 -3.256 0.468 1.280 1.00 0.00 C ATOM 79 C CYS A 6 -2.878 1.023 -0.082 1.00 0.00 C ATOM 80 O CYS A 6 -2.174 0.346 -0.853 1.00 0.00 O ATOM 81 CB CYS A 6 -1.984 0.186 2.098 1.00 0.00 C ATOM 82 SG CYS A 6 -0.969 1.650 2.494 1.00 0.00 S ATOM 0 H CYS A 6 -3.877 -1.044 0.043 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.877 1.168 1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.272 -0.299 3.031 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.368 -0.524 1.547 1.00 0.00 H new ATOM 87 N THR A 7 -3.363 2.186 -0.412 1.00 0.00 N ATOM 88 CA THR A 7 -3.112 2.748 -1.710 1.00 0.00 C ATOM 89 C THR A 7 -2.077 3.862 -1.614 1.00 0.00 C ATOM 90 O THR A 7 -2.013 4.584 -0.601 1.00 0.00 O ATOM 91 CB THR A 7 -4.408 3.337 -2.289 1.00 0.00 C ATOM 92 OG1 THR A 7 -5.512 2.498 -1.920 1.00 0.00 O ATOM 93 CG2 THR A 7 -4.331 3.384 -3.805 1.00 0.00 C ATOM 0 H THR A 7 -3.936 2.766 0.201 1.00 0.00 H new ATOM 0 HA THR A 7 -2.740 1.954 -2.358 1.00 0.00 H new ATOM 0 HB THR A 7 -4.542 4.345 -1.897 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.342 2.870 -2.285 1.00 0.00 H new ATOM 0 HG21 THR A 7 -5.255 3.803 -4.203 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.490 4.008 -4.107 1.00 0.00 H new ATOM 0 HG23 THR A 7 -4.193 2.375 -4.194 1.00 0.00 H new ATOM 101 N LEU A 8 -1.256 3.985 -2.643 1.00 0.00 N ATOM 102 CA LEU A 8 -0.308 5.071 -2.741 1.00 0.00 C ATOM 103 C LEU A 8 -1.091 6.366 -2.844 1.00 0.00 C ATOM 104 O LEU A 8 -1.871 6.555 -3.778 1.00 0.00 O ATOM 105 CB LEU A 8 0.574 4.914 -3.986 1.00 0.00 C ATOM 106 CG LEU A 8 1.705 5.940 -4.142 1.00 0.00 C ATOM 107 CD1 LEU A 8 2.747 5.776 -3.053 1.00 0.00 C ATOM 108 CD2 LEU A 8 2.345 5.837 -5.508 1.00 0.00 C ATOM 0 H LEU A 8 -1.231 3.335 -3.429 1.00 0.00 H new ATOM 0 HA LEU A 8 0.338 5.071 -1.863 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.014 3.917 -3.972 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.064 4.969 -4.868 1.00 0.00 H new ATOM 0 HG LEU A 8 1.266 6.933 -4.044 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.535 6.516 -3.189 1.00 0.00 H new ATOM 0 HD12 LEU A 8 2.280 5.919 -2.078 1.00 0.00 H new ATOM 0 HD13 LEU A 8 3.176 4.775 -3.107 1.00 0.00 H new ATOM 0 HD21 LEU A 8 3.143 6.575 -5.592 1.00 0.00 H new ATOM 0 HD22 LEU A 8 2.759 4.838 -5.641 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.595 6.024 -6.276 1.00 0.00 H new ATOM 120 N SER A 9 -0.928 7.214 -1.882 1.00 0.00 N ATOM 121 CA SER A 9 -1.639 8.449 -1.846 1.00 0.00 C ATOM 122 C SER A 9 -0.671 9.605 -2.083 1.00 0.00 C ATOM 123 O SER A 9 -0.121 10.174 -1.143 1.00 0.00 O ATOM 124 CB SER A 9 -2.321 8.568 -0.497 1.00 0.00 C ATOM 125 OG SER A 9 -3.067 7.382 -0.219 1.00 0.00 O ATOM 0 H SER A 9 -0.295 7.069 -1.095 1.00 0.00 H new ATOM 0 HA SER A 9 -2.395 8.483 -2.631 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.577 8.730 0.283 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.983 9.434 -0.490 1.00 0.00 H new ATOM 0 HG SER A 9 -3.503 7.467 0.655 1.00 0.00 H new HETATM 131 N NH2 A 10 -0.435 9.920 -3.327 1.00 0.00 N TER 134 NH2 A 10