USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 101 hydrogens (8 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 11 SET HG : A 11 SET OG : A 11 SET CB :(short bond) USER MOD NoAdj-H: A 11 SET HB3 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HB2 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HA : A 11 SET CA : A 11 SET CB :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET NT : A 11 SET C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 152:sc= 0.232 (180deg=0.0801) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 3.270 0.824 8.402 1.00 0.00 C HETATM 2 O ACE A 1 3.677 -0.080 7.669 1.00 0.00 O HETATM 3 CH3 ACE A 1 4.189 1.979 8.784 1.00 0.00 C HETATM 0 H1 ACE A 1 3.755 2.918 8.440 1.00 0.00 H new HETATM 0 H2 ACE A 1 4.305 2.008 9.867 1.00 0.00 H new HETATM 0 H3 ACE A 1 5.164 1.838 8.318 1.00 0.00 H new ATOM 7 N ILE A 2 2.030 0.874 8.913 1.00 0.00 N ATOM 8 CA ILE A 2 0.992 -0.163 8.641 1.00 0.00 C ATOM 9 C ILE A 2 0.291 0.136 7.282 1.00 0.00 C ATOM 10 O ILE A 2 -0.180 1.249 7.029 1.00 0.00 O ATOM 11 CB ILE A 2 0.013 -0.415 9.848 1.00 0.00 C ATOM 12 CG1 ILE A 2 -0.641 0.809 10.565 1.00 0.00 C ATOM 13 CG2 ILE A 2 0.702 -1.292 10.925 1.00 0.00 C ATOM 14 CD1 ILE A 2 -1.682 1.609 9.769 1.00 0.00 C ATOM 0 H ILE A 2 1.708 1.625 9.524 1.00 0.00 H new ATOM 0 HA ILE A 2 1.491 -1.127 8.539 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.823 -0.903 9.348 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.115 0.452 11.479 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.155 1.491 10.864 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.014 -1.458 11.754 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.983 -2.251 10.489 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.595 -0.785 11.291 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.056 2.429 10.381 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.220 2.011 8.867 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.509 0.956 9.493 1.00 0.00 H new ATOM 26 N TRP A 3 0.258 -0.879 6.400 1.00 0.00 N ATOM 27 CA TRP A 3 -0.332 -0.759 5.042 1.00 0.00 C ATOM 28 C TRP A 3 -1.117 -2.060 4.723 1.00 0.00 C ATOM 29 O TRP A 3 -0.539 -3.153 4.671 1.00 0.00 O ATOM 30 CB TRP A 3 0.762 -0.524 3.956 1.00 0.00 C ATOM 31 CG TRP A 3 1.691 0.687 4.153 1.00 0.00 C ATOM 32 CD1 TRP A 3 1.286 2.028 4.306 1.00 0.00 C ATOM 33 CD2 TRP A 3 3.065 0.697 4.323 1.00 0.00 C ATOM 34 NE1 TRP A 3 2.373 2.882 4.560 1.00 0.00 N ATOM 35 CE2 TRP A 3 3.467 2.035 4.565 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.024 -0.350 4.310 1.00 0.00 C ATOM 37 CZ2 TRP A 3 4.830 2.336 4.793 1.00 0.00 C ATOM 38 CZ3 TRP A 3 5.363 -0.027 4.533 1.00 0.00 C ATOM 39 CH2 TRP A 3 5.760 1.295 4.772 1.00 0.00 C ATOM 0 H TRP A 3 0.636 -1.805 6.601 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.998 0.104 5.028 1.00 0.00 H new ATOM 0 HB2 TRP A 3 1.380 -1.420 3.898 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.265 -0.417 2.992 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.261 2.360 4.236 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.359 3.891 4.707 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.724 -1.372 4.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 5.145 3.352 4.980 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.107 -0.810 4.521 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.804 1.513 4.943 1.00 0.00 H new ATOM 50 N GLY A 4 -2.433 -1.928 4.487 1.00 0.00 N ATOM 51 CA GLY A 4 -3.311 -3.074 4.149 1.00 0.00 C ATOM 52 C GLY A 4 -3.190 -3.461 2.654 1.00 0.00 C ATOM 53 O GLY A 4 -3.949 -2.924 1.842 1.00 0.00 O ATOM 0 H GLY A 4 -2.921 -1.033 4.523 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.048 -3.930 4.770 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.346 -2.820 4.378 1.00 0.00 H new ATOM 57 N GLU A 5 -2.260 -4.376 2.287 1.00 0.00 N ATOM 58 CA GLU A 5 -2.057 -4.778 0.869 1.00 0.00 C ATOM 59 C GLU A 5 -3.126 -5.777 0.348 1.00 0.00 C ATOM 60 O GLU A 5 -3.159 -6.947 0.743 1.00 0.00 O ATOM 61 CB GLU A 5 -0.610 -5.331 0.643 1.00 0.00 C ATOM 62 CG GLU A 5 0.275 -4.456 -0.272 1.00 0.00 C ATOM 63 CD GLU A 5 0.814 -3.164 0.381 1.00 0.00 C ATOM 64 OE1 GLU A 5 0.088 -2.470 1.099 1.00 0.00 O ATOM 0 H GLU A 5 -1.641 -4.848 2.946 1.00 0.00 H new ATOM 0 HA GLU A 5 -2.181 -3.871 0.278 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.119 -5.435 1.611 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.680 -6.330 0.212 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.121 -5.053 -0.612 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.301 -4.185 -1.157 1.00 0.00 H new ATOM 71 N SER A 6 -3.992 -5.278 -0.548 1.00 0.00 N ATOM 72 CA SER A 6 -5.058 -6.080 -1.191 1.00 0.00 C ATOM 73 C SER A 6 -5.460 -5.298 -2.471 1.00 0.00 C ATOM 74 O SER A 6 -6.277 -4.372 -2.411 1.00 0.00 O ATOM 75 CB SER A 6 -6.248 -6.344 -0.235 1.00 0.00 C ATOM 76 OG SER A 6 -7.239 -7.148 -0.868 1.00 0.00 O ATOM 0 H SER A 6 -3.977 -4.304 -0.851 1.00 0.00 H new ATOM 0 HA SER A 6 -4.707 -7.079 -1.450 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.892 -6.842 0.667 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.687 -5.396 0.076 1.00 0.00 H new ATOM 0 HG SER A 6 -7.980 -7.304 -0.246 1.00 0.00 H new ATOM 82 N GLY A 7 -4.865 -5.664 -3.622 1.00 0.00 N ATOM 83 CA GLY A 7 -5.142 -4.982 -4.912 1.00 0.00 C ATOM 84 C GLY A 7 -4.062 -3.965 -5.343 1.00 0.00 C ATOM 85 O GLY A 7 -3.512 -4.091 -6.440 1.00 0.00 O ATOM 0 H GLY A 7 -4.190 -6.426 -3.691 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.245 -5.736 -5.692 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.100 -4.467 -4.838 1.00 0.00 H new ATOM 89 N LYS A 8 -3.771 -2.958 -4.491 1.00 0.00 N ATOM 90 CA LYS A 8 -2.756 -1.908 -4.778 1.00 0.00 C ATOM 91 C LYS A 8 -1.293 -2.450 -4.835 1.00 0.00 C ATOM 92 O LYS A 8 -0.782 -3.022 -3.866 1.00 0.00 O ATOM 93 CB LYS A 8 -2.917 -0.706 -3.805 1.00 0.00 C ATOM 94 CG LYS A 8 -2.731 -0.943 -2.282 1.00 0.00 C ATOM 95 CD LYS A 8 -3.010 0.334 -1.456 1.00 0.00 C ATOM 96 CE LYS A 8 -3.030 0.148 0.073 1.00 0.00 C ATOM 97 NZ LYS A 8 -1.682 -0.034 0.649 1.00 0.00 N ATOM 0 H LYS A 8 -4.229 -2.846 -3.586 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.952 -1.547 -5.788 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.205 0.061 -4.108 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.914 -0.292 -3.955 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.400 -1.739 -1.955 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.713 -1.283 -2.090 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.252 1.078 -1.703 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.971 0.743 -1.767 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.502 1.016 0.533 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.645 -0.717 0.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.674 0.310 1.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.431 -1.043 0.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.990 0.503 0.089 1.00 0.00 H new ATOM 111 N LEU A 9 -0.635 -2.245 -5.991 1.00 0.00 N ATOM 112 CA LEU A 9 0.770 -2.691 -6.239 1.00 0.00 C ATOM 113 C LEU A 9 1.943 -1.919 -5.544 1.00 0.00 C ATOM 114 O LEU A 9 3.098 -2.331 -5.693 1.00 0.00 O ATOM 115 CB LEU A 9 0.983 -2.904 -7.771 1.00 0.00 C ATOM 116 CG LEU A 9 1.005 -1.728 -8.796 1.00 0.00 C ATOM 117 CD1 LEU A 9 -0.327 -0.966 -8.933 1.00 0.00 C ATOM 118 CD2 LEU A 9 2.176 -0.744 -8.621 1.00 0.00 C ATOM 0 H LEU A 9 -1.054 -1.765 -6.788 1.00 0.00 H new ATOM 0 HA LEU A 9 0.849 -3.636 -5.702 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.932 -3.429 -7.882 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.200 -3.587 -8.100 1.00 0.00 H new ATOM 0 HG LEU A 9 1.168 -2.253 -9.737 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.216 -0.168 -9.667 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.107 -1.653 -9.260 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.602 -0.537 -7.969 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.109 0.039 -9.376 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.129 -0.296 -7.629 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.120 -1.278 -8.734 1.00 0.00 H new ATOM 130 N ILE A 10 1.668 -0.826 -4.807 1.00 0.00 N ATOM 131 CA ILE A 10 2.681 -0.020 -4.085 1.00 0.00 C ATOM 132 C ILE A 10 2.088 0.192 -2.652 1.00 0.00 C ATOM 133 O ILE A 10 1.068 0.875 -2.490 1.00 0.00 O ATOM 134 CB ILE A 10 3.114 1.280 -4.852 1.00 0.00 C ATOM 135 CG1 ILE A 10 4.289 2.042 -4.170 1.00 0.00 C ATOM 136 CG2 ILE A 10 1.977 2.284 -5.165 1.00 0.00 C ATOM 137 CD1 ILE A 10 5.579 1.227 -3.978 1.00 0.00 C ATOM 0 H ILE A 10 0.720 -0.469 -4.692 1.00 0.00 H new ATOM 0 HA ILE A 10 3.641 -0.532 -4.012 1.00 0.00 H new ATOM 0 HB ILE A 10 3.450 0.872 -5.805 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.522 2.925 -4.766 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.954 2.395 -3.195 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.386 3.144 -5.696 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.224 1.799 -5.786 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.519 2.617 -4.234 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.334 1.848 -3.496 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.371 0.358 -3.353 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.948 0.896 -4.949 1.00 0.00 H new HETATM 149 N SET A 11 2.722 -0.389 -1.614 1.00 0.00 N HETATM 150 CA SET A 11 2.256 -0.282 -0.204 1.00 0.00 C HETATM 151 CB SET A 11 2.763 1.040 0.463 1.00 0.00 C HETATM 152 OG SET A 11 3.709 1.022 1.257 1.00 0.00 O HETATM 153 NT SET A 11 2.081 -2.827 0.096 1.00 0.00 N HETATM 154 C SET A 11 2.698 -1.561 0.573 1.00 0.00 C HETATM 0 HA SET A 11 1.168 -0.227 -0.177 1.00 0.00 H new ATOM 160 N THR A 12 2.145 2.191 0.120 1.00 0.00 N ATOM 161 CA THR A 12 2.515 3.519 0.686 1.00 0.00 C ATOM 162 C THR A 12 1.182 4.290 0.937 1.00 0.00 C ATOM 163 O THR A 12 0.732 4.345 2.085 1.00 0.00 O ATOM 164 CB THR A 12 3.589 4.250 -0.187 1.00 0.00 C ATOM 165 OG1 THR A 12 4.738 3.426 -0.362 1.00 0.00 O ATOM 166 CG2 THR A 12 4.084 5.575 0.419 1.00 0.00 C ATOM 0 HA THR A 12 3.028 3.433 1.644 1.00 0.00 H new ATOM 0 HB THR A 12 3.086 4.460 -1.131 1.00 0.00 H new ATOM 0 HG1 THR A 12 5.398 3.898 -0.911 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.826 6.023 -0.242 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.243 6.258 0.536 1.00 0.00 H new ATOM 0 HG23 THR A 12 4.534 5.384 1.393 1.00 0.00 H new ATOM 174 N THR A 13 0.550 4.867 -0.108 1.00 0.00 N ATOM 175 CA THR A 13 -0.731 5.619 0.013 1.00 0.00 C ATOM 176 C THR A 13 -1.757 5.055 -1.017 1.00 0.00 C ATOM 177 O THR A 13 -2.676 4.333 -0.615 1.00 0.00 O ATOM 178 CB THR A 13 -0.525 7.167 -0.052 1.00 0.00 C ATOM 179 OG1 THR A 13 0.244 7.552 -1.189 1.00 0.00 O ATOM 180 CG2 THR A 13 0.130 7.777 1.199 1.00 0.00 C ATOM 0 H THR A 13 0.909 4.828 -1.062 1.00 0.00 H new ATOM 0 HA THR A 13 -1.153 5.462 1.005 1.00 0.00 H new ATOM 0 HB THR A 13 -1.539 7.561 -0.122 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.351 8.526 -1.197 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.234 8.854 1.067 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.494 7.577 2.070 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.114 7.333 1.348 1.00 0.00 H new ATOM 188 N ALA A 14 -1.600 5.350 -2.326 1.00 0.00 N ATOM 189 CA ALA A 14 -2.522 4.871 -3.388 1.00 0.00 C ATOM 190 C ALA A 14 -2.355 3.377 -3.757 1.00 0.00 C ATOM 191 O ALA A 14 -3.309 2.610 -3.875 1.00 0.00 O ATOM 192 CB ALA A 14 -2.340 5.766 -4.627 1.00 0.00 C ATOM 193 OXT ALA A 14 -1.047 3.005 -3.946 1.00 0.00 O ATOM 0 H ALA A 14 -0.835 5.925 -2.679 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.536 4.944 -2.995 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.009 5.431 -5.420 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.574 6.799 -4.368 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.308 5.704 -4.973 1.00 0.00 H new TER 200 ALA A 14