USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 99 hydrogens (9 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 NoAdj-H: A 5 BCX H : A 5 BCX N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -120:sc= 0.0781 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 41:sc= 0.197 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -2.759 -9.681 -2.202 1.00 0.00 C HETATM 2 O ACE A 1 -2.573 -10.010 -1.028 1.00 0.00 O HETATM 3 CH3 ACE A 1 -3.308 -10.687 -3.208 1.00 0.00 C HETATM 0 H1 ACE A 1 -4.250 -10.318 -3.614 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.591 -10.820 -4.018 1.00 0.00 H new HETATM 0 H3 ACE A 1 -3.476 -11.643 -2.712 1.00 0.00 H new ATOM 7 N ILE A 2 -2.498 -8.463 -2.696 1.00 0.00 N ATOM 8 CA ILE A 2 -1.966 -7.341 -1.874 1.00 0.00 C ATOM 9 C ILE A 2 -3.025 -6.209 -2.035 1.00 0.00 C ATOM 10 O ILE A 2 -3.141 -5.579 -3.091 1.00 0.00 O ATOM 11 CB ILE A 2 -0.529 -6.879 -2.292 1.00 0.00 C ATOM 12 CG1 ILE A 2 0.555 -7.996 -2.400 1.00 0.00 C ATOM 13 CG2 ILE A 2 0.000 -5.722 -1.404 1.00 0.00 C ATOM 14 CD1 ILE A 2 0.902 -8.765 -1.113 1.00 0.00 C ATOM 0 H ILE A 2 -2.646 -8.217 -3.675 1.00 0.00 H new ATOM 0 HA ILE A 2 -1.832 -7.643 -0.835 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.686 -6.528 -3.312 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.223 -8.718 -3.146 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.471 -7.543 -2.780 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.999 -5.438 -1.734 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.667 -4.864 -1.488 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.040 -6.050 -0.365 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.667 -9.510 -1.330 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.276 -8.068 -0.362 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.009 -9.262 -0.734 1.00 0.00 H new ATOM 26 N TRP A 3 -3.779 -5.980 -0.955 1.00 0.00 N ATOM 27 CA TRP A 3 -4.852 -4.961 -0.885 1.00 0.00 C ATOM 28 C TRP A 3 -4.578 -4.055 0.346 1.00 0.00 C ATOM 29 O TRP A 3 -4.579 -4.519 1.492 1.00 0.00 O ATOM 30 CB TRP A 3 -6.253 -5.630 -0.839 1.00 0.00 C ATOM 31 CG TRP A 3 -6.696 -6.249 -2.174 1.00 0.00 C ATOM 32 CD1 TRP A 3 -6.360 -7.539 -2.645 1.00 0.00 C ATOM 33 CD2 TRP A 3 -7.426 -5.663 -3.193 1.00 0.00 C ATOM 34 NE1 TRP A 3 -6.869 -7.775 -3.935 1.00 0.00 N ATOM 35 CE2 TRP A 3 -7.525 -6.597 -4.256 1.00 0.00 C ATOM 36 CE3 TRP A 3 -8.006 -4.373 -3.313 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -8.209 -6.248 -5.445 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -8.682 -4.057 -4.493 1.00 0.00 C ATOM 39 CH2 TRP A 3 -8.782 -4.978 -5.543 1.00 0.00 C ATOM 0 H TRP A 3 -3.665 -6.502 -0.086 1.00 0.00 H new ATOM 0 HA TRP A 3 -4.851 -4.342 -1.782 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -6.248 -6.407 -0.074 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -6.989 -4.887 -0.533 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.782 -8.257 -2.082 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -6.777 -8.618 -4.502 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -7.926 -3.654 -2.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -8.286 -6.951 -6.261 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -9.137 -3.083 -4.598 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -9.311 -4.702 -6.443 1.00 0.00 H new ATOM 50 N GLY A 4 -4.354 -2.757 0.083 1.00 0.00 N ATOM 51 CA GLY A 4 -4.047 -1.753 1.127 1.00 0.00 C ATOM 52 C GLY A 4 -2.618 -1.232 0.906 1.00 0.00 C ATOM 53 O GLY A 4 -2.428 -0.241 0.194 1.00 0.00 O ATOM 0 H GLY A 4 -4.380 -2.369 -0.860 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.760 -0.930 1.081 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.138 -2.198 2.118 1.00 0.00 H new HETATM 57 N BCX A 5 -1.630 -1.914 1.515 1.00 0.00 N HETATM 58 CC BCX A 5 0.465 -2.607 0.473 1.00 0.00 C HETATM 59 CA BCX A 5 -0.199 -1.558 1.372 1.00 0.00 C HETATM 60 C BCX A 5 1.890 -2.240 0.034 1.00 0.00 C HETATM 61 O BCX A 5 2.110 -1.342 -0.776 1.00 0.00 O HETATM 62 CB BCX A 5 0.468 -1.435 2.768 1.00 0.00 C HETATM 63 SG BCX A 5 2.128 -0.745 2.684 1.00 0.00 S HETATM 0 HC2 BCX A 5 -0.151 -2.753 -0.414 1.00 0.00 H new HETATM 0 HC1 BCX A 5 0.493 -3.559 1.002 1.00 0.00 H new HETATM 0 HBA BCX A 5 -0.151 -0.806 3.408 1.00 0.00 H new HETATM 0 HB BCX A 5 0.511 -2.419 3.234 1.00 0.00 H new HETATM 0 HA BCX A 5 -0.080 -0.583 0.900 1.00 0.00 H new HETATM 0 H2 BCX A 5 -2.034 -2.040 2.443 1.00 0.00 H new ATOM 70 N SER A 6 2.819 -3.076 0.486 1.00 0.00 N ATOM 71 CA SER A 6 4.048 -3.396 -0.296 1.00 0.00 C ATOM 72 C SER A 6 3.662 -4.216 -1.571 1.00 0.00 C ATOM 73 O SER A 6 3.705 -5.450 -1.600 1.00 0.00 O ATOM 74 CB SER A 6 5.047 -4.057 0.681 1.00 0.00 C ATOM 75 OG SER A 6 6.266 -4.384 0.022 1.00 0.00 O ATOM 0 H SER A 6 2.761 -3.553 1.386 1.00 0.00 H new ATOM 0 HA SER A 6 4.553 -2.519 -0.702 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.249 -3.381 1.512 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.605 -4.959 1.104 1.00 0.00 H new ATOM 0 HG SER A 6 6.882 -4.799 0.661 1.00 0.00 H new ATOM 81 N GLY A 7 3.265 -3.460 -2.609 1.00 0.00 N ATOM 82 CA GLY A 7 2.755 -4.004 -3.888 1.00 0.00 C ATOM 83 C GLY A 7 1.613 -3.101 -4.432 1.00 0.00 C ATOM 84 O GLY A 7 1.646 -2.727 -5.605 1.00 0.00 O ATOM 0 H GLY A 7 3.288 -2.440 -2.587 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.564 -4.061 -4.617 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.388 -5.020 -3.740 1.00 0.00 H new ATOM 88 N LYS A 8 0.604 -2.771 -3.589 1.00 0.00 N ATOM 89 CA LYS A 8 -0.531 -1.884 -3.957 1.00 0.00 C ATOM 90 C LYS A 8 -0.070 -0.388 -3.993 1.00 0.00 C ATOM 91 O LYS A 8 -0.031 0.217 -5.067 1.00 0.00 O ATOM 92 CB LYS A 8 -1.712 -2.147 -2.966 1.00 0.00 C ATOM 93 CG LYS A 8 -3.090 -1.590 -3.391 1.00 0.00 C ATOM 94 CD LYS A 8 -3.749 -2.341 -4.567 1.00 0.00 C ATOM 95 CE LYS A 8 -5.167 -1.833 -4.877 1.00 0.00 C ATOM 96 NZ LYS A 8 -5.746 -2.561 -6.021 1.00 0.00 N ATOM 0 H LYS A 8 0.553 -3.114 -2.630 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.886 -2.107 -4.963 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.806 -3.223 -2.822 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.451 -1.717 -1.999 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.762 -1.624 -2.533 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.975 -0.541 -3.665 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.127 -2.233 -5.455 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.792 -3.405 -4.335 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.803 -1.959 -4.001 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.136 -0.766 -5.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -5.969 -1.889 -6.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -5.062 -3.263 -6.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.616 -3.045 -5.720 1.00 0.00 H new ATOM 109 N LEU A 9 0.282 0.184 -2.823 1.00 0.00 N ATOM 110 CA LEU A 9 0.733 1.584 -2.669 1.00 0.00 C ATOM 111 C LEU A 9 1.548 1.589 -1.345 1.00 0.00 C ATOM 112 O LEU A 9 0.968 1.424 -0.265 1.00 0.00 O ATOM 113 CB LEU A 9 -0.528 2.482 -2.606 1.00 0.00 C ATOM 114 CG LEU A 9 -0.307 4.012 -2.459 1.00 0.00 C ATOM 115 CD1 LEU A 9 0.394 4.639 -3.680 1.00 0.00 C ATOM 116 CD2 LEU A 9 -1.649 4.723 -2.202 1.00 0.00 C ATOM 0 H LEU A 9 0.260 -0.325 -1.939 1.00 0.00 H new ATOM 0 HA LEU A 9 1.349 1.961 -3.485 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.109 2.311 -3.512 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.139 2.147 -1.767 1.00 0.00 H new ATOM 0 HG LEU A 9 0.356 4.151 -1.605 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.520 5.709 -3.517 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.371 4.175 -3.817 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.213 4.476 -4.571 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.479 5.795 -2.101 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.324 4.540 -3.038 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.095 4.338 -1.285 1.00 0.00 H new ATOM 128 N ILE A 10 2.880 1.783 -1.422 1.00 0.00 N ATOM 129 CA ILE A 10 3.781 1.763 -0.227 1.00 0.00 C ATOM 130 C ILE A 10 3.357 2.699 0.957 1.00 0.00 C ATOM 131 O ILE A 10 3.133 3.901 0.790 1.00 0.00 O ATOM 132 CB ILE A 10 5.304 1.895 -0.608 1.00 0.00 C ATOM 133 CG1 ILE A 10 5.739 3.034 -1.584 1.00 0.00 C ATOM 134 CG2 ILE A 10 5.852 0.553 -1.157 1.00 0.00 C ATOM 135 CD1 ILE A 10 5.532 4.477 -1.103 1.00 0.00 C ATOM 0 H ILE A 10 3.368 1.957 -2.300 1.00 0.00 H new ATOM 0 HA ILE A 10 3.645 0.763 0.184 1.00 0.00 H new ATOM 0 HB ILE A 10 5.739 2.181 0.350 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.797 2.901 -1.811 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.193 2.906 -2.519 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.905 0.668 -1.414 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.746 -0.221 -0.397 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.291 0.268 -2.047 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.874 5.170 -1.872 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.473 4.647 -0.907 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.101 4.641 -0.188 1.00 0.00 H new ATOM 147 N CYS A 11 3.229 2.099 2.156 1.00 0.00 N ATOM 148 CA CYS A 11 2.835 2.808 3.399 1.00 0.00 C ATOM 149 C CYS A 11 4.096 3.288 4.177 1.00 0.00 C ATOM 150 O CYS A 11 4.504 2.697 5.183 1.00 0.00 O ATOM 151 CB CYS A 11 1.886 1.906 4.219 1.00 0.00 C ATOM 152 SG CYS A 11 2.513 0.223 4.391 1.00 0.00 S ATOM 0 H CYS A 11 3.396 1.102 2.295 1.00 0.00 H new ATOM 0 HA CYS A 11 2.279 3.716 3.166 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.742 2.340 5.209 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.909 1.879 3.737 1.00 0.00 H new ATOM 157 N THR A 12 4.714 4.371 3.671 1.00 0.00 N ATOM 158 CA THR A 12 5.941 4.991 4.256 1.00 0.00 C ATOM 159 C THR A 12 6.124 6.503 3.923 1.00 0.00 C ATOM 160 O THR A 12 6.628 7.252 4.765 1.00 0.00 O ATOM 161 CB THR A 12 7.228 4.143 4.009 1.00 0.00 C ATOM 162 OG1 THR A 12 8.209 4.485 4.981 1.00 0.00 O ATOM 163 CG2 THR A 12 7.917 4.143 2.630 1.00 0.00 C ATOM 0 H THR A 12 4.381 4.853 2.836 1.00 0.00 H new ATOM 0 HA THR A 12 5.771 4.975 5.333 1.00 0.00 H new ATOM 0 HB THR A 12 6.826 3.132 4.078 1.00 0.00 H new ATOM 0 HG1 THR A 12 9.018 3.953 4.830 1.00 0.00 H new ATOM 0 HG21 THR A 12 8.792 3.494 2.661 1.00 0.00 H new ATOM 0 HG22 THR A 12 7.221 3.778 1.875 1.00 0.00 H new ATOM 0 HG23 THR A 12 8.226 5.157 2.378 1.00 0.00 H new ATOM 171 N THR A 13 5.747 6.932 2.705 1.00 0.00 N ATOM 172 CA THR A 13 5.849 8.344 2.254 1.00 0.00 C ATOM 173 C THR A 13 4.431 8.979 2.341 1.00 0.00 C ATOM 174 O THR A 13 3.599 8.850 1.435 1.00 0.00 O ATOM 175 CB THR A 13 6.472 8.471 0.834 1.00 0.00 C ATOM 176 OG1 THR A 13 5.777 7.684 -0.130 1.00 0.00 O ATOM 177 CG2 THR A 13 7.968 8.122 0.753 1.00 0.00 C ATOM 0 H THR A 13 5.359 6.309 1.996 1.00 0.00 H new ATOM 0 HA THR A 13 6.532 8.887 2.907 1.00 0.00 H new ATOM 0 HB THR A 13 6.368 9.532 0.607 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.812 7.752 0.026 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.314 8.239 -0.274 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.533 8.789 1.405 1.00 0.00 H new ATOM 0 HG23 THR A 13 8.119 7.090 1.071 1.00 0.00 H new ATOM 185 N ALA A 14 4.180 9.668 3.463 1.00 0.00 N ATOM 186 CA ALA A 14 2.887 10.341 3.736 1.00 0.00 C ATOM 187 C ALA A 14 2.892 11.784 3.175 1.00 0.00 C ATOM 188 O ALA A 14 3.192 12.783 3.829 1.00 0.00 O ATOM 189 CB ALA A 14 2.617 10.281 5.252 1.00 0.00 C ATOM 190 OXT ALA A 14 2.535 11.817 1.850 1.00 0.00 O ATOM 0 H ALA A 14 4.863 9.779 4.212 1.00 0.00 H new ATOM 0 HA ALA A 14 2.071 9.829 3.226 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.669 10.772 5.472 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.570 9.240 5.572 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.421 10.789 5.785 1.00 0.00 H new TER 197 ALA A 14