USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 69 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 6 SER OG : rot 31:sc= 0.15 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -13:sc= 0.417 USER MOD ----------------------------------------------------------------- ATOM 26 N TRP A 3 6.509 5.430 -0.492 1.00 0.00 N ATOM 27 CA TRP A 3 5.649 4.696 0.462 1.00 0.00 C ATOM 28 C TRP A 3 6.301 3.319 0.797 1.00 0.00 C ATOM 29 O TRP A 3 6.753 2.571 -0.078 1.00 0.00 O ATOM 30 CB TRP A 3 4.148 4.609 0.068 1.00 0.00 C ATOM 31 CG TRP A 3 3.620 3.786 -1.122 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.297 2.990 -2.077 1.00 0.00 C ATOM 33 CD2 TRP A 3 2.283 3.694 -1.465 1.00 0.00 C ATOM 34 NE1 TRP A 3 3.408 2.399 -2.995 1.00 0.00 N ATOM 35 CE2 TRP A 3 2.164 2.855 -2.598 1.00 0.00 C ATOM 36 CE3 TRP A 3 1.135 4.294 -0.894 1.00 0.00 C ATOM 37 CZ2 TRP A 3 0.892 2.611 -3.172 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -0.108 4.052 -1.480 1.00 0.00 C ATOM 39 CH2 TRP A 3 -0.228 3.219 -2.600 1.00 0.00 C ATOM 0 HA TRP A 3 5.604 5.288 1.376 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.622 4.243 0.950 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.816 5.634 -0.099 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.368 2.852 -2.099 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.630 1.778 -3.773 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.220 4.926 -0.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.790 1.968 -4.034 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.991 4.514 -1.064 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.204 3.044 -3.029 1.00 0.00 H new ATOM 50 N GLY A 4 6.344 3.008 2.093 1.00 0.00 N ATOM 51 CA GLY A 4 6.912 1.752 2.618 1.00 0.00 C ATOM 52 C GLY A 4 6.293 1.450 3.991 1.00 0.00 C ATOM 53 O GLY A 4 6.793 1.931 5.012 1.00 0.00 O ATOM 0 H GLY A 4 5.983 3.624 2.821 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.712 0.932 1.928 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.995 1.838 2.705 1.00 0.00 H new ATOM 68 N SER A 6 4.413 -1.928 6.328 1.00 0.00 N ATOM 69 CA SER A 6 4.246 -3.404 6.446 1.00 0.00 C ATOM 70 C SER A 6 2.818 -3.955 6.142 1.00 0.00 C ATOM 71 O SER A 6 1.853 -3.609 6.833 1.00 0.00 O ATOM 72 CB SER A 6 4.730 -3.848 7.847 1.00 0.00 C ATOM 73 OG SER A 6 3.928 -3.308 8.896 1.00 0.00 O ATOM 0 HA SER A 6 4.858 -3.842 5.657 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.715 -4.936 7.905 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.765 -3.535 7.987 1.00 0.00 H new ATOM 0 HG SER A 6 3.008 -3.193 8.578 1.00 0.00 H new ATOM 79 N GLY A 7 2.704 -4.808 5.104 1.00 0.00 N ATOM 80 CA GLY A 7 1.412 -5.412 4.698 1.00 0.00 C ATOM 81 C GLY A 7 0.648 -4.570 3.659 1.00 0.00 C ATOM 82 O GLY A 7 0.684 -4.864 2.462 1.00 0.00 O ATOM 0 H GLY A 7 3.494 -5.097 4.527 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.596 -6.405 4.287 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.786 -5.543 5.581 1.00 0.00 H new ATOM 86 N LYS A 8 -0.050 -3.537 4.154 1.00 0.00 N ATOM 87 CA LYS A 8 -0.845 -2.608 3.330 1.00 0.00 C ATOM 88 C LYS A 8 -0.039 -1.288 3.203 1.00 0.00 C ATOM 89 O LYS A 8 0.062 -0.503 4.153 1.00 0.00 O ATOM 90 CB LYS A 8 -2.212 -2.423 4.038 1.00 0.00 C ATOM 91 CG LYS A 8 -3.239 -1.569 3.262 1.00 0.00 C ATOM 92 CD LYS A 8 -4.515 -1.251 4.064 1.00 0.00 C ATOM 93 CE LYS A 8 -5.427 -2.466 4.325 1.00 0.00 C ATOM 94 NZ LYS A 8 -6.669 -2.061 5.015 1.00 0.00 N ATOM 0 H LYS A 8 -0.080 -3.319 5.150 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.036 -2.975 2.322 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.645 -3.406 4.222 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.041 -1.963 5.011 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.767 -0.633 2.962 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.517 -2.093 2.348 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.228 -0.816 5.021 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.086 -0.493 3.528 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.674 -2.949 3.380 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.895 -3.201 4.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.264 -2.898 5.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.432 -1.622 5.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.186 -1.378 4.426 1.00 0.00 H new ATOM 108 N LEU A 9 0.522 -1.065 2.005 1.00 0.00 N ATOM 109 CA LEU A 9 1.313 0.157 1.693 1.00 0.00 C ATOM 110 C LEU A 9 0.327 1.342 1.456 1.00 0.00 C ATOM 111 O LEU A 9 -0.262 1.471 0.378 1.00 0.00 O ATOM 112 CB LEU A 9 2.267 -0.048 0.478 1.00 0.00 C ATOM 113 CG LEU A 9 3.569 -0.866 0.722 1.00 0.00 C ATOM 114 CD1 LEU A 9 3.338 -2.387 0.826 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.605 -0.578 -0.382 1.00 0.00 C ATOM 0 H LEU A 9 0.447 -1.716 1.223 1.00 0.00 H new ATOM 0 HA LEU A 9 1.960 0.383 2.541 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.703 -0.540 -0.314 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.552 0.935 0.103 1.00 0.00 H new ATOM 0 HG LEU A 9 3.946 -0.537 1.690 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.291 -2.889 0.996 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.664 -2.597 1.657 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.896 -2.752 -0.101 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.508 -1.159 -0.194 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.190 -0.855 -1.351 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.850 0.484 -0.383 1.00 0.00 H new ATOM 127 N ILE A 10 0.132 2.172 2.498 1.00 0.00 N ATOM 128 CA ILE A 10 -0.778 3.349 2.454 1.00 0.00 C ATOM 129 C ILE A 10 -0.158 4.515 3.291 1.00 0.00 C ATOM 130 O ILE A 10 -0.630 4.860 4.378 1.00 0.00 O ATOM 131 CB ILE A 10 -2.264 2.937 2.782 1.00 0.00 C ATOM 132 CG1 ILE A 10 -3.310 4.062 2.539 1.00 0.00 C ATOM 133 CG2 ILE A 10 -2.487 2.328 4.192 1.00 0.00 C ATOM 134 CD1 ILE A 10 -3.378 4.586 1.098 1.00 0.00 C ATOM 0 H ILE A 10 0.598 2.052 3.398 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.863 3.749 1.444 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.433 2.144 2.053 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.295 3.689 2.820 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.084 4.897 3.203 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.541 2.079 4.318 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.885 1.425 4.298 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.192 3.052 4.952 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.136 5.367 1.030 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.409 4.995 0.814 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.638 3.769 0.425 1.00 0.00 H new ATOM 146 N GLU A 11 0.920 5.119 2.755 1.00 0.00 N ATOM 147 CA GLU A 11 1.641 6.252 3.394 1.00 0.00 C ATOM 148 C GLU A 11 2.371 7.067 2.264 1.00 0.00 C ATOM 149 O GLU A 11 3.605 7.089 2.221 1.00 0.00 O ATOM 150 CB GLU A 11 2.543 5.804 4.588 1.00 0.00 C ATOM 151 CG GLU A 11 3.692 4.795 4.348 1.00 0.00 C ATOM 152 CD GLU A 11 3.304 3.310 4.229 1.00 0.00 C ATOM 153 OE1 GLU A 11 3.311 2.785 3.113 1.00 0.00 O ATOM 0 H GLU A 11 1.323 4.837 1.861 1.00 0.00 H new ATOM 0 HA GLU A 11 0.935 6.925 3.881 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.985 6.703 5.017 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.888 5.377 5.348 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.211 5.084 3.434 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.406 4.894 5.165 1.00 0.00 H new ATOM 160 N THR A 12 1.638 7.759 1.350 1.00 0.00 N ATOM 161 CA THR A 12 2.258 8.541 0.228 1.00 0.00 C ATOM 162 C THR A 12 2.777 9.926 0.754 1.00 0.00 C ATOM 163 O THR A 12 2.096 10.947 0.604 1.00 0.00 O ATOM 164 CB THR A 12 1.300 8.685 -1.004 1.00 0.00 C ATOM 165 OG1 THR A 12 0.765 7.418 -1.372 1.00 0.00 O ATOM 166 CG2 THR A 12 1.981 9.253 -2.273 1.00 0.00 C ATOM 0 H THR A 12 0.619 7.795 1.362 1.00 0.00 H new ATOM 0 HA THR A 12 3.117 7.979 -0.139 1.00 0.00 H new ATOM 0 HB THR A 12 0.532 9.384 -0.672 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.268 6.707 -0.922 1.00 0.00 H new ATOM 0 HG21 THR A 12 1.250 9.321 -3.079 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.379 10.245 -2.059 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.794 8.593 -2.576 1.00 0.00 H new