USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 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 5 SET HG : A 5 SET OG : A 5 SET CB :(short bond) USER MOD NoAdj-H: A 5 SET HB3 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HB2 : A 5 SET CB : A 6 SER N :(H bumps) USER MOD NoAdj-H: A 5 SET HA : A 5 SET CA : A 5 SET N :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET NT : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 SET H2 : A 5 SET N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 32:sc= 0.249 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 1.498 -3.744 -8.388 1.00 0.00 C HETATM 2 O ACE A 1 2.332 -3.511 -7.511 1.00 0.00 O HETATM 3 CH3 ACE A 1 0.379 -4.751 -8.142 1.00 0.00 C HETATM 0 H1 ACE A 1 -0.586 -4.253 -8.238 1.00 0.00 H new HETATM 0 H2 ACE A 1 0.447 -5.556 -8.874 1.00 0.00 H new HETATM 0 H3 ACE A 1 0.476 -5.164 -7.138 1.00 0.00 H new ATOM 7 N ILE A 2 1.487 -3.150 -9.590 1.00 0.00 N ATOM 8 CA ILE A 2 2.499 -2.133 -10.012 1.00 0.00 C ATOM 9 C ILE A 2 1.933 -0.707 -9.723 1.00 0.00 C ATOM 10 O ILE A 2 1.213 -0.102 -10.523 1.00 0.00 O ATOM 11 CB ILE A 2 3.049 -2.344 -11.471 1.00 0.00 C ATOM 12 CG1 ILE A 2 2.109 -2.049 -12.681 1.00 0.00 C ATOM 13 CG2 ILE A 2 3.757 -3.711 -11.648 1.00 0.00 C ATOM 14 CD1 ILE A 2 0.721 -2.704 -12.656 1.00 0.00 C ATOM 0 H ILE A 2 0.786 -3.350 -10.304 1.00 0.00 H new ATOM 0 HA ILE A 2 3.399 -2.263 -9.411 1.00 0.00 H new ATOM 0 HB ILE A 2 3.771 -1.529 -11.526 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.974 -0.970 -12.751 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.618 -2.366 -13.591 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.117 -3.804 -12.673 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.600 -3.776 -10.960 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.053 -4.516 -11.436 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.168 -2.420 -13.551 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.831 -3.788 -12.626 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.177 -2.370 -11.773 1.00 0.00 H new ATOM 26 N TRP A 3 2.257 -0.202 -8.526 1.00 0.00 N ATOM 27 CA TRP A 3 1.813 1.135 -8.035 1.00 0.00 C ATOM 28 C TRP A 3 2.854 1.752 -7.037 1.00 0.00 C ATOM 29 O TRP A 3 3.934 1.198 -6.797 1.00 0.00 O ATOM 30 CB TRP A 3 0.346 1.028 -7.487 1.00 0.00 C ATOM 31 CG TRP A 3 0.154 0.428 -6.079 1.00 0.00 C ATOM 32 CD1 TRP A 3 0.390 -0.910 -5.698 1.00 0.00 C ATOM 33 CD2 TRP A 3 -0.253 1.075 -4.924 1.00 0.00 C ATOM 34 NE1 TRP A 3 0.146 -1.116 -4.328 1.00 0.00 N ATOM 35 CE2 TRP A 3 -0.260 0.128 -3.871 1.00 0.00 C ATOM 36 CE3 TRP A 3 -0.622 2.425 -4.677 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -0.658 0.519 -2.572 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -0.996 2.787 -3.382 1.00 0.00 C ATOM 39 CH2 TRP A 3 -1.017 1.845 -2.347 1.00 0.00 C ATOM 0 H TRP A 3 2.839 -0.704 -7.856 1.00 0.00 H new ATOM 0 HA TRP A 3 1.780 1.850 -8.857 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.087 2.028 -7.488 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.233 0.429 -8.190 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.719 -1.683 -6.377 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.245 -1.980 -3.795 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.613 3.154 -5.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.683 -0.200 -1.767 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.274 3.810 -3.175 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.317 2.152 -1.356 1.00 0.00 H new ATOM 50 N GLY A 4 2.520 2.924 -6.457 1.00 0.00 N ATOM 51 CA GLY A 4 3.387 3.606 -5.467 1.00 0.00 C ATOM 52 C GLY A 4 3.248 3.039 -4.033 1.00 0.00 C ATOM 53 O GLY A 4 3.115 1.826 -3.835 1.00 0.00 O ATOM 0 H GLY A 4 1.652 3.421 -6.657 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.426 3.519 -5.785 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.145 4.669 -5.454 1.00 0.00 H new HETATM 57 N SET A 5 3.314 3.932 -3.032 1.00 0.00 N HETATM 58 CA SET A 5 3.199 3.539 -1.602 1.00 0.00 C HETATM 59 CB SET A 5 2.408 4.657 -0.867 1.00 0.00 C HETATM 60 OG SET A 5 2.982 5.673 -0.459 1.00 0.00 O HETATM 61 NT SET A 5 4.556 2.368 0.170 1.00 0.00 N HETATM 62 C SET A 5 4.615 3.266 -1.007 1.00 0.00 C HETATM 0 HA SET A 5 2.649 2.606 -1.478 1.00 0.00 H new HETATM 0 H SET A 5 4.499 2.674 1.141 1.00 0.00 H new HETATM 0 H SET A 5 2.903 4.808 -3.355 1.00 0.00 H new ATOM 68 N SER A 6 1.082 4.471 -0.722 1.00 0.00 N ATOM 69 CA SER A 6 0.190 5.458 -0.056 1.00 0.00 C ATOM 70 C SER A 6 -1.122 4.739 0.359 1.00 0.00 C ATOM 71 O SER A 6 -1.976 4.442 -0.484 1.00 0.00 O ATOM 72 CB SER A 6 -0.080 6.709 -0.936 1.00 0.00 C ATOM 73 OG SER A 6 -0.649 6.378 -2.202 1.00 0.00 O ATOM 0 HA SER A 6 0.690 5.841 0.834 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.752 7.384 -0.405 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.855 7.247 -1.092 1.00 0.00 H new ATOM 0 HG SER A 6 -1.216 5.584 -2.108 1.00 0.00 H new ATOM 79 N GLY A 7 -1.277 4.463 1.664 1.00 0.00 N ATOM 80 CA GLY A 7 -2.478 3.776 2.185 1.00 0.00 C ATOM 81 C GLY A 7 -2.641 4.026 3.687 1.00 0.00 C ATOM 82 O GLY A 7 -3.284 5.006 4.077 1.00 0.00 O ATOM 0 H GLY A 7 -0.590 4.703 2.379 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.363 4.129 1.655 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.400 2.705 1.997 1.00 0.00 H new ATOM 86 N LYS A 8 -2.078 3.131 4.519 1.00 0.00 N ATOM 87 CA LYS A 8 -2.159 3.261 6.003 1.00 0.00 C ATOM 88 C LYS A 8 -0.948 2.532 6.664 1.00 0.00 C ATOM 89 O LYS A 8 0.105 3.156 6.823 1.00 0.00 O ATOM 90 CB LYS A 8 -3.580 2.890 6.542 1.00 0.00 C ATOM 91 CG LYS A 8 -3.824 3.275 8.019 1.00 0.00 C ATOM 92 CD LYS A 8 -5.212 2.841 8.530 1.00 0.00 C ATOM 93 CE LYS A 8 -5.436 3.215 10.007 1.00 0.00 C ATOM 94 NZ LYS A 8 -6.775 2.788 10.465 1.00 0.00 N ATOM 0 H LYS A 8 -1.562 2.311 4.200 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.056 4.304 6.302 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -4.330 3.382 5.922 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.729 1.816 6.430 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.054 2.818 8.640 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.723 4.355 8.129 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.984 3.308 7.918 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.320 1.763 8.410 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.670 2.746 10.625 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.331 4.293 10.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.901 3.052 11.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.504 3.255 9.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -6.863 1.757 10.366 1.00 0.00 H new ATOM 108 N LEU A 9 -1.081 1.243 7.041 1.00 0.00 N ATOM 109 CA LEU A 9 0.012 0.462 7.700 1.00 0.00 C ATOM 110 C LEU A 9 0.932 -0.359 6.738 1.00 0.00 C ATOM 111 O LEU A 9 2.076 -0.620 7.123 1.00 0.00 O ATOM 112 CB LEU A 9 -0.556 -0.444 8.840 1.00 0.00 C ATOM 113 CG LEU A 9 -1.377 0.233 9.978 1.00 0.00 C ATOM 114 CD1 LEU A 9 -1.953 -0.829 10.934 1.00 0.00 C ATOM 115 CD2 LEU A 9 -0.566 1.271 10.780 1.00 0.00 C ATOM 0 H LEU A 9 -1.939 0.708 6.903 1.00 0.00 H new ATOM 0 HA LEU A 9 0.670 1.220 8.124 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.189 -1.202 8.379 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.283 -0.966 9.300 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.188 0.772 9.488 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.523 -0.338 11.722 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -2.606 -1.502 10.379 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.137 -1.400 11.378 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.197 1.704 11.556 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.294 0.784 11.241 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.221 2.059 10.111 1.00 0.00 H new ATOM 127 N ILE A 10 0.473 -0.783 5.536 1.00 0.00 N ATOM 128 CA ILE A 10 1.297 -1.566 4.570 1.00 0.00 C ATOM 129 C ILE A 10 1.332 -0.770 3.233 1.00 0.00 C ATOM 130 O ILE A 10 0.334 -0.233 2.737 1.00 0.00 O ATOM 131 CB ILE A 10 0.766 -3.037 4.400 1.00 0.00 C ATOM 132 CG1 ILE A 10 0.895 -3.907 5.687 1.00 0.00 C ATOM 133 CG2 ILE A 10 1.329 -3.838 3.193 1.00 0.00 C ATOM 134 CD1 ILE A 10 2.333 -4.249 6.123 1.00 0.00 C ATOM 0 H ILE A 10 -0.474 -0.596 5.205 1.00 0.00 H new ATOM 0 HA ILE A 10 2.314 -1.685 4.945 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.287 -2.851 4.189 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.401 -3.385 6.507 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.352 -4.839 5.529 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.890 -4.835 3.182 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.081 -3.321 2.266 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.412 -3.920 3.284 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.304 -4.856 7.028 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.832 -4.804 5.329 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.882 -3.328 6.322 1.00 0.00 H new ATOM 146 N ASP A 11 2.536 -0.771 2.652 1.00 0.00 N ATOM 147 CA ASP A 11 2.824 -0.106 1.355 1.00 0.00 C ATOM 148 C ASP A 11 2.260 -0.868 0.108 1.00 0.00 C ATOM 149 O ASP A 11 1.732 -0.197 -0.781 1.00 0.00 O ATOM 150 CB ASP A 11 4.350 0.185 1.275 1.00 0.00 C ATOM 151 CG ASP A 11 4.764 1.046 0.067 1.00 0.00 C ATOM 152 OD1 ASP A 11 5.205 0.497 -0.946 1.00 0.00 O ATOM 0 H ASP A 11 3.349 -1.232 3.061 1.00 0.00 H new ATOM 0 HA ASP A 11 2.283 0.840 1.323 1.00 0.00 H new ATOM 0 HB2 ASP A 11 4.661 0.689 2.190 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.888 -0.762 1.234 1.00 0.00 H new ATOM 157 N THR A 12 2.382 -2.213 0.017 1.00 0.00 N ATOM 158 CA THR A 12 1.858 -3.002 -1.135 1.00 0.00 C ATOM 159 C THR A 12 0.441 -3.551 -0.774 1.00 0.00 C ATOM 160 O THR A 12 0.308 -4.566 -0.083 1.00 0.00 O ATOM 161 CB THR A 12 2.899 -4.061 -1.610 1.00 0.00 C ATOM 162 OG1 THR A 12 2.398 -4.726 -2.765 1.00 0.00 O ATOM 163 CG2 THR A 12 3.347 -5.142 -0.605 1.00 0.00 C ATOM 0 H THR A 12 2.840 -2.782 0.729 1.00 0.00 H new ATOM 0 HA THR A 12 1.717 -2.372 -2.013 1.00 0.00 H new ATOM 0 HB THR A 12 3.792 -3.462 -1.788 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.050 -5.392 -3.068 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.071 -5.803 -1.081 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.805 -4.666 0.262 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.482 -5.722 -0.285 1.00 0.00 H new ATOM 171 N THR A 13 -0.610 -2.852 -1.240 1.00 0.00 N ATOM 172 CA THR A 13 -2.032 -3.222 -0.977 1.00 0.00 C ATOM 173 C THR A 13 -2.846 -3.191 -2.307 1.00 0.00 C ATOM 174 O THR A 13 -3.105 -4.258 -2.872 1.00 0.00 O ATOM 175 CB THR A 13 -2.675 -2.404 0.193 1.00 0.00 C ATOM 176 OG1 THR A 13 -2.546 -0.999 -0.015 1.00 0.00 O ATOM 177 CG2 THR A 13 -2.111 -2.720 1.588 1.00 0.00 C ATOM 0 H THR A 13 -0.508 -2.013 -1.811 1.00 0.00 H new ATOM 0 HA THR A 13 -2.058 -4.248 -0.611 1.00 0.00 H new ATOM 0 HB THR A 13 -3.720 -2.714 0.176 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.959 -0.518 0.733 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.617 -2.106 2.333 1.00 0.00 H new ATOM 0 HG22 THR A 13 -2.273 -3.773 1.816 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.043 -2.505 1.606 1.00 0.00 H new ATOM 185 N ALA A 14 -3.230 -2.003 -2.824 1.00 0.00 N ATOM 186 CA ALA A 14 -4.023 -1.875 -4.074 1.00 0.00 C ATOM 187 C ALA A 14 -3.135 -1.878 -5.344 1.00 0.00 C ATOM 188 O ALA A 14 -2.954 -0.899 -6.070 1.00 0.00 O ATOM 189 CB ALA A 14 -4.887 -0.606 -3.941 1.00 0.00 C ATOM 190 OXT ALA A 14 -2.578 -3.110 -5.579 1.00 0.00 O ATOM 0 H ALA A 14 -3.002 -1.108 -2.391 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.668 -2.744 -4.202 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.486 -0.477 -4.843 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -5.546 -0.703 -3.078 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.241 0.262 -3.808 1.00 0.00 H new TER 197 ALA A 14