USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 100 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 ILE N :NH3+ -174:sc= -0.02 (180deg=-0.0895) USER MOD Single : A 5 GLN : amide:sc= -5.67! C(o=-5.7!,f=-15!) USER MOD Single : A 9 HIS : no HD1:sc= -2.21! C(o=-2.2!,f=-6.1!) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 7:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -5.189 6.204 -1.256 1.00 0.00 N ATOM 2 CA ILE A 1 -4.760 6.473 0.146 1.00 0.00 C ATOM 3 C ILE A 1 -3.671 5.477 0.566 1.00 0.00 C ATOM 4 O ILE A 1 -2.767 5.810 1.308 1.00 0.00 O ATOM 5 CB ILE A 1 -6.039 6.319 0.991 1.00 0.00 C ATOM 6 CG1 ILE A 1 -6.677 7.696 1.180 1.00 0.00 C ATOM 7 CG2 ILE A 1 -5.711 5.732 2.367 1.00 0.00 C ATOM 8 CD1 ILE A 1 -5.751 8.565 2.032 1.00 0.00 C ATOM 0 H1 ILE A 1 -5.851 6.944 -1.565 1.00 0.00 H new ATOM 0 H2 ILE A 1 -4.357 6.202 -1.879 1.00 0.00 H new ATOM 0 H3 ILE A 1 -5.659 5.278 -1.303 1.00 0.00 H new ATOM 0 HA ILE A 1 -4.325 7.464 0.272 1.00 0.00 H new ATOM 0 HB ILE A 1 -6.723 5.646 0.474 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -6.849 8.167 0.212 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -7.649 7.597 1.663 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -6.628 5.632 2.948 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -5.250 4.752 2.244 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -5.021 6.394 2.890 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -6.200 9.548 2.170 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -5.602 8.094 3.004 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -4.789 8.673 1.530 1.00 0.00 H new ATOM 22 N CYS A 2 -3.745 4.262 0.098 1.00 0.00 N ATOM 23 CA CYS A 2 -2.707 3.263 0.475 1.00 0.00 C ATOM 24 C CYS A 2 -1.592 3.247 -0.569 1.00 0.00 C ATOM 25 O CYS A 2 -1.792 2.863 -1.705 1.00 0.00 O ATOM 26 CB CYS A 2 -3.427 1.917 0.511 1.00 0.00 C ATOM 27 SG CYS A 2 -4.142 1.568 -1.113 1.00 0.00 S ATOM 0 H CYS A 2 -4.475 3.919 -0.526 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.246 3.495 1.435 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.729 1.127 0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -4.210 1.932 1.269 1.00 0.00 H new ATOM 32 N VAL A 3 -0.422 3.670 -0.191 1.00 0.00 N ATOM 33 CA VAL A 3 0.716 3.693 -1.153 1.00 0.00 C ATOM 34 C VAL A 3 2.028 3.423 -0.429 1.00 0.00 C ATOM 35 O VAL A 3 3.104 3.593 -0.968 1.00 0.00 O ATOM 36 CB VAL A 3 0.708 5.104 -1.722 1.00 0.00 C ATOM 37 CG1 VAL A 3 2.016 5.361 -2.472 1.00 0.00 C ATOM 38 CG2 VAL A 3 -0.477 5.267 -2.676 1.00 0.00 C ATOM 0 H VAL A 3 -0.201 4.003 0.747 1.00 0.00 H new ATOM 0 HA VAL A 3 0.620 2.932 -1.927 1.00 0.00 H new ATOM 0 HB VAL A 3 0.613 5.822 -0.908 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.009 6.372 -2.879 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.856 5.252 -1.786 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.116 4.643 -3.286 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.481 6.278 -3.082 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.389 4.549 -3.491 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.407 5.090 -2.135 1.00 0.00 H new ATOM 48 N VAL A 4 1.938 2.997 0.784 1.00 0.00 N ATOM 49 CA VAL A 4 3.167 2.700 1.567 1.00 0.00 C ATOM 50 C VAL A 4 3.681 1.319 1.196 1.00 0.00 C ATOM 51 O VAL A 4 3.136 0.656 0.336 1.00 0.00 O ATOM 52 CB VAL A 4 2.738 2.740 3.033 1.00 0.00 C ATOM 53 CG1 VAL A 4 1.938 1.482 3.380 1.00 0.00 C ATOM 54 CG2 VAL A 4 3.969 2.825 3.937 1.00 0.00 C ATOM 0 H VAL A 4 1.061 2.837 1.279 1.00 0.00 H new ATOM 0 HA VAL A 4 3.969 3.412 1.370 1.00 0.00 H new ATOM 0 HB VAL A 4 2.113 3.619 3.190 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.637 1.520 4.427 1.00 0.00 H new ATOM 0 HG12 VAL A 4 1.051 1.429 2.749 1.00 0.00 H new ATOM 0 HG13 VAL A 4 2.556 0.600 3.212 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.653 2.853 4.980 1.00 0.00 H new ATOM 0 HG22 VAL A 4 4.602 1.953 3.773 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.530 3.730 3.703 1.00 0.00 H new ATOM 64 N GLN A 5 4.718 0.882 1.840 1.00 0.00 N ATOM 65 CA GLN A 5 5.273 -0.463 1.529 1.00 0.00 C ATOM 66 C GLN A 5 5.244 -0.697 0.021 1.00 0.00 C ATOM 67 O GLN A 5 4.828 -1.731 -0.457 1.00 0.00 O ATOM 68 CB GLN A 5 4.335 -1.431 2.217 1.00 0.00 C ATOM 69 CG GLN A 5 4.820 -1.702 3.639 1.00 0.00 C ATOM 70 CD GLN A 5 5.157 -0.381 4.331 1.00 0.00 C ATOM 71 OE1 GLN A 5 5.982 0.373 3.856 1.00 0.00 O ATOM 72 NE2 GLN A 5 4.548 -0.066 5.441 1.00 0.00 N ATOM 0 H GLN A 5 5.209 1.397 2.571 1.00 0.00 H new ATOM 0 HA GLN A 5 6.305 -0.576 1.860 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.326 -1.019 2.240 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.286 -2.364 1.656 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.051 -2.232 4.201 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.699 -2.346 3.617 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.855 -0.699 5.840 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.765 0.814 5.910 1.00 0.00 H new ATOM 81 N ASP A 6 5.667 0.272 -0.723 1.00 0.00 N ATOM 82 CA ASP A 6 5.664 0.150 -2.212 1.00 0.00 C ATOM 83 C ASP A 6 6.104 -1.250 -2.641 1.00 0.00 C ATOM 84 O ASP A 6 5.755 -1.724 -3.704 1.00 0.00 O ATOM 85 CB ASP A 6 6.675 1.187 -2.693 1.00 0.00 C ATOM 86 CG ASP A 6 6.215 2.584 -2.272 1.00 0.00 C ATOM 87 OD1 ASP A 6 5.166 2.681 -1.657 1.00 0.00 O ATOM 88 OD2 ASP A 6 6.921 3.532 -2.572 1.00 0.00 O ATOM 0 H ASP A 6 6.022 1.160 -0.367 1.00 0.00 H new ATOM 0 HA ASP A 6 4.670 0.311 -2.630 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.658 0.974 -2.272 1.00 0.00 H new ATOM 0 HB3 ASP A 6 6.775 1.137 -3.777 1.00 0.00 H new ATOM 93 N TRP A 7 6.874 -1.912 -1.829 1.00 0.00 N ATOM 94 CA TRP A 7 7.340 -3.281 -2.198 1.00 0.00 C ATOM 95 C TRP A 7 6.535 -4.336 -1.447 1.00 0.00 C ATOM 96 O TRP A 7 6.608 -5.513 -1.736 1.00 0.00 O ATOM 97 CB TRP A 7 8.812 -3.356 -1.776 1.00 0.00 C ATOM 98 CG TRP A 7 9.038 -2.612 -0.495 1.00 0.00 C ATOM 99 CD1 TRP A 7 9.761 -1.480 -0.384 1.00 0.00 C ATOM 100 CD2 TRP A 7 8.551 -2.915 0.845 1.00 0.00 C ATOM 101 NE1 TRP A 7 9.760 -1.069 0.936 1.00 0.00 N ATOM 102 CE2 TRP A 7 9.025 -1.922 1.734 1.00 0.00 C ATOM 103 CE3 TRP A 7 7.756 -3.945 1.370 1.00 0.00 C ATOM 104 CZ2 TRP A 7 8.721 -1.951 3.096 1.00 0.00 C ATOM 105 CZ3 TRP A 7 7.445 -3.979 2.738 1.00 0.00 C ATOM 106 CH2 TRP A 7 7.926 -2.982 3.599 1.00 0.00 C ATOM 0 H TRP A 7 7.203 -1.569 -0.926 1.00 0.00 H new ATOM 0 HA TRP A 7 7.214 -3.466 -3.265 1.00 0.00 H new ATOM 0 HB2 TRP A 7 9.107 -4.398 -1.653 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.442 -2.937 -2.561 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.261 -0.975 -1.197 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.243 -0.238 1.278 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.380 -4.718 0.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.098 -1.182 3.755 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 6.832 -4.777 3.130 1.00 0.00 H new ATOM 0 HH2 TRP A 7 7.681 -3.012 4.651 1.00 0.00 H new ATOM 117 N GLY A 8 5.783 -3.923 -0.475 1.00 0.00 N ATOM 118 CA GLY A 8 4.987 -4.895 0.315 1.00 0.00 C ATOM 119 C GLY A 8 3.515 -4.465 0.347 1.00 0.00 C ATOM 120 O GLY A 8 3.038 -3.919 1.319 1.00 0.00 O ATOM 0 H GLY A 8 5.684 -2.949 -0.191 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.074 -5.890 -0.122 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.378 -4.958 1.330 1.00 0.00 H new ATOM 124 N HIS A 9 2.793 -4.713 -0.710 1.00 0.00 N ATOM 125 CA HIS A 9 1.353 -4.317 -0.743 1.00 0.00 C ATOM 126 C HIS A 9 0.507 -5.310 0.065 1.00 0.00 C ATOM 127 O HIS A 9 0.905 -6.433 0.300 1.00 0.00 O ATOM 128 CB HIS A 9 0.967 -4.378 -2.221 1.00 0.00 C ATOM 129 CG HIS A 9 1.854 -3.465 -3.024 1.00 0.00 C ATOM 130 ND1 HIS A 9 1.826 -3.445 -4.411 1.00 0.00 N ATOM 131 CD2 HIS A 9 2.795 -2.534 -2.656 1.00 0.00 C ATOM 132 CE1 HIS A 9 2.722 -2.529 -4.822 1.00 0.00 C ATOM 133 NE2 HIS A 9 3.341 -1.945 -3.793 1.00 0.00 N ATOM 0 H HIS A 9 3.136 -5.173 -1.554 1.00 0.00 H new ATOM 0 HA HIS A 9 1.187 -3.331 -0.310 1.00 0.00 H new ATOM 0 HB2 HIS A 9 1.058 -5.401 -2.587 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -0.076 -4.087 -2.345 1.00 0.00 H new ATOM 0 HD2 HIS A 9 3.069 -2.295 -1.639 1.00 0.00 H new ATOM 0 HE1 HIS A 9 2.917 -2.295 -5.858 1.00 0.00 H new ATOM 0 HE2 HIS A 9 4.060 -1.222 -3.832 1.00 0.00 H new ATOM 141 N HIS A 10 -0.660 -4.899 0.493 1.00 0.00 N ATOM 142 CA HIS A 10 -1.535 -5.815 1.286 1.00 0.00 C ATOM 143 C HIS A 10 -2.842 -6.084 0.534 1.00 0.00 C ATOM 144 O HIS A 10 -3.085 -7.176 0.060 1.00 0.00 O ATOM 145 CB HIS A 10 -1.822 -5.062 2.587 1.00 0.00 C ATOM 146 CG HIS A 10 -0.537 -4.824 3.334 1.00 0.00 C ATOM 147 ND1 HIS A 10 0.237 -5.863 3.829 1.00 0.00 N ATOM 148 CD2 HIS A 10 0.121 -3.670 3.680 1.00 0.00 C ATOM 149 CE1 HIS A 10 1.306 -5.318 4.439 1.00 0.00 C ATOM 150 NE2 HIS A 10 1.284 -3.984 4.377 1.00 0.00 N ATOM 0 H HIS A 10 -1.045 -3.969 0.328 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.062 -6.781 1.464 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.307 -4.111 2.368 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.512 -5.636 3.206 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -0.213 -2.670 3.447 1.00 0.00 H new ATOM 0 HE1 HIS A 10 2.086 -5.890 4.920 1.00 0.00 H new ATOM 0 HE2 HIS A 10 1.972 -3.335 4.759 1.00 0.00 H new ATOM 158 N ARG A 11 -3.679 -5.093 0.424 1.00 0.00 N ATOM 159 CA ARG A 11 -4.974 -5.274 -0.297 1.00 0.00 C ATOM 160 C ARG A 11 -5.761 -3.960 -0.304 1.00 0.00 C ATOM 161 O ARG A 11 -6.554 -3.694 0.579 1.00 0.00 O ATOM 162 CB ARG A 11 -5.727 -6.355 0.483 1.00 0.00 C ATOM 163 CG ARG A 11 -5.686 -6.040 1.980 1.00 0.00 C ATOM 164 CD ARG A 11 -5.190 -7.269 2.745 1.00 0.00 C ATOM 165 NE ARG A 11 -4.911 -6.780 4.125 1.00 0.00 N ATOM 166 CZ ARG A 11 -5.896 -6.564 4.956 1.00 0.00 C ATOM 167 NH1 ARG A 11 -6.951 -7.332 4.934 1.00 0.00 N ATOM 168 NH2 ARG A 11 -5.823 -5.580 5.809 1.00 0.00 N ATOM 0 H ARG A 11 -3.524 -4.159 0.804 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.828 -5.562 -1.338 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.761 -6.409 0.142 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.278 -7.331 0.295 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.027 -5.192 2.166 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.678 -5.756 2.330 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.941 -8.059 2.751 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.293 -7.684 2.285 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.949 -6.614 4.421 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.007 -8.102 4.268 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.719 -7.162 5.583 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.998 -4.981 5.827 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -6.591 -5.410 6.458 1.00 0.00 H new ATOM 182 N CYS A 12 -5.545 -3.136 -1.292 1.00 0.00 N ATOM 183 CA CYS A 12 -6.276 -1.838 -1.358 1.00 0.00 C ATOM 184 C CYS A 12 -7.655 -2.038 -1.993 1.00 0.00 C ATOM 185 O CYS A 12 -8.625 -2.322 -1.320 1.00 0.00 O ATOM 186 CB CYS A 12 -5.405 -0.939 -2.239 1.00 0.00 C ATOM 187 SG CYS A 12 -3.933 -0.430 -1.320 1.00 0.00 S ATOM 0 H CYS A 12 -4.893 -3.305 -2.058 1.00 0.00 H new ATOM 0 HA CYS A 12 -6.442 -1.406 -0.371 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.114 -1.472 -3.144 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -5.971 -0.062 -2.553 1.00 0.00 H new ATOM 192 N THR A 13 -7.747 -1.891 -3.288 1.00 0.00 N ATOM 193 CA THR A 13 -9.060 -2.069 -3.971 1.00 0.00 C ATOM 194 C THR A 13 -8.836 -2.330 -5.465 1.00 0.00 C ATOM 195 O THR A 13 -8.146 -1.583 -6.130 1.00 0.00 O ATOM 196 CB THR A 13 -9.802 -0.747 -3.754 1.00 0.00 C ATOM 197 OG1 THR A 13 -10.342 -0.721 -2.439 1.00 0.00 O ATOM 198 CG2 THR A 13 -10.935 -0.616 -4.773 1.00 0.00 C ATOM 0 H THR A 13 -6.968 -1.655 -3.903 1.00 0.00 H new ATOM 0 HA THR A 13 -9.625 -2.915 -3.581 1.00 0.00 H new ATOM 0 HB THR A 13 -9.107 0.083 -3.882 1.00 0.00 H new ATOM 0 HG1 THR A 13 -10.028 -1.504 -1.941 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.460 0.326 -4.614 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.522 -0.636 -5.781 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.632 -1.445 -4.650 1.00 0.00 H new HETATM 206 N NH2 A 14 -9.394 -3.367 -6.022 1.00 0.00 N TER 209 NH2 A 14