USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, 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 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 N :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 ASP CG :(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 N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot 134:sc= 0.353 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 -6.071 1.639 -11.243 1.00 0.00 C HETATM 2 O ACE A 1 -7.234 1.930 -11.533 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.905 2.379 -11.890 1.00 0.00 C HETATM 0 H1 ACE A 1 -4.310 2.867 -11.118 1.00 0.00 H new HETATM 0 H2 ACE A 1 -4.281 1.670 -12.435 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.289 3.130 -12.581 1.00 0.00 H new ATOM 7 N ILE A 2 -5.729 0.679 -10.374 1.00 0.00 N ATOM 8 CA ILE A 2 -6.727 -0.159 -9.634 1.00 0.00 C ATOM 9 C ILE A 2 -6.401 -0.198 -8.106 1.00 0.00 C ATOM 10 O ILE A 2 -7.247 0.211 -7.304 1.00 0.00 O ATOM 11 CB ILE A 2 -7.008 -1.569 -10.279 1.00 0.00 C ATOM 12 CG1 ILE A 2 -5.749 -2.443 -10.575 1.00 0.00 C ATOM 13 CG2 ILE A 2 -7.899 -1.438 -11.540 1.00 0.00 C ATOM 14 CD1 ILE A 2 -6.022 -3.935 -10.832 1.00 0.00 C ATOM 0 H ILE A 2 -4.760 0.449 -10.153 1.00 0.00 H new ATOM 0 HA ILE A 2 -7.691 0.340 -9.737 1.00 0.00 H new ATOM 0 HB ILE A 2 -7.543 -2.117 -9.503 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.238 -2.030 -11.445 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.063 -2.357 -9.732 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -8.077 -2.426 -11.964 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.851 -0.984 -11.267 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.396 -0.812 -12.277 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -5.081 -4.449 -11.027 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -6.500 -4.373 -9.956 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -6.679 -4.041 -11.695 1.00 0.00 H new ATOM 26 N TRP A 3 -5.207 -0.676 -7.696 1.00 0.00 N ATOM 27 CA TRP A 3 -4.799 -0.752 -6.267 1.00 0.00 C ATOM 28 C TRP A 3 -4.208 0.603 -5.764 1.00 0.00 C ATOM 29 O TRP A 3 -4.821 1.232 -4.897 1.00 0.00 O ATOM 30 CB TRP A 3 -3.876 -1.993 -6.090 1.00 0.00 C ATOM 31 CG TRP A 3 -3.452 -2.368 -4.657 1.00 0.00 C ATOM 32 CD1 TRP A 3 -4.263 -2.358 -3.497 1.00 0.00 C ATOM 33 CD2 TRP A 3 -2.237 -2.896 -4.247 1.00 0.00 C ATOM 34 NE1 TRP A 3 -3.579 -2.858 -2.373 1.00 0.00 N ATOM 35 CE2 TRP A 3 -2.328 -3.191 -2.862 1.00 0.00 C ATOM 36 CE3 TRP A 3 -1.050 -3.199 -4.966 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -1.236 -3.790 -2.190 1.00 0.00 C ATOM 38 CZ3 TRP A 3 0.013 -3.787 -4.280 1.00 0.00 C ATOM 39 CH2 TRP A 3 -0.076 -4.073 -2.912 1.00 0.00 C ATOM 0 H TRP A 3 -4.496 -1.021 -8.341 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.662 -0.902 -5.618 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.383 -2.854 -6.526 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -2.972 -1.825 -6.675 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -5.285 -2.008 -3.477 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.925 -2.953 -1.418 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.972 -2.979 -6.020 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.299 -4.024 -1.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 0.921 -4.026 -4.814 1.00 0.00 H new ATOM 0 HH2 TRP A 3 0.768 -4.520 -2.407 1.00 0.00 H new ATOM 50 N GLY A 4 -3.044 1.044 -6.288 1.00 0.00 N ATOM 51 CA GLY A 4 -2.409 2.319 -5.873 1.00 0.00 C ATOM 52 C GLY A 4 -1.598 2.187 -4.570 1.00 0.00 C ATOM 53 O GLY A 4 -0.429 1.792 -4.604 1.00 0.00 O ATOM 0 H GLY A 4 -2.522 0.536 -7.002 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.753 2.669 -6.670 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.181 3.077 -5.740 1.00 0.00 H new ATOM 57 N ASP A 5 -2.234 2.529 -3.436 1.00 0.00 N ATOM 58 CA ASP A 5 -1.598 2.439 -2.093 1.00 0.00 C ATOM 59 C ASP A 5 -1.670 0.968 -1.528 1.00 0.00 C ATOM 60 O ASP A 5 -2.477 0.153 -1.990 1.00 0.00 O ATOM 61 CB ASP A 5 -2.306 3.488 -1.176 1.00 0.00 C ATOM 62 CG ASP A 5 -1.679 3.684 0.220 1.00 0.00 C ATOM 63 OD1 ASP A 5 -2.174 3.126 1.203 1.00 0.00 O ATOM 0 H ASP A 5 -3.194 2.873 -3.415 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.534 2.670 -2.142 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.311 4.449 -1.690 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.346 3.189 -1.049 1.00 0.00 H new ATOM 68 N SER A 6 -0.850 0.624 -0.509 1.00 0.00 N ATOM 69 CA SER A 6 -0.840 -0.736 0.101 1.00 0.00 C ATOM 70 C SER A 6 -2.094 -1.107 0.955 1.00 0.00 C ATOM 71 O SER A 6 -2.635 -2.203 0.783 1.00 0.00 O ATOM 72 CB SER A 6 0.441 -0.913 0.950 1.00 0.00 C ATOM 73 OG SER A 6 1.616 -0.700 0.177 1.00 0.00 O ATOM 0 H SER A 6 -0.182 1.269 -0.087 1.00 0.00 H new ATOM 0 HA SER A 6 -0.863 -1.425 -0.743 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.423 -0.214 1.786 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.461 -1.917 1.374 1.00 0.00 H new ATOM 0 HG SER A 6 2.235 -0.125 0.674 1.00 0.00 H new ATOM 79 N GLY A 7 -2.535 -0.221 1.873 1.00 0.00 N ATOM 80 CA GLY A 7 -3.700 -0.477 2.757 1.00 0.00 C ATOM 81 C GLY A 7 -3.382 -1.282 4.041 1.00 0.00 C ATOM 82 O GLY A 7 -4.076 -2.257 4.336 1.00 0.00 O ATOM 0 H GLY A 7 -2.098 0.688 2.025 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.136 0.480 3.045 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.458 -1.015 2.187 1.00 0.00 H new ATOM 86 N LYS A 8 -2.348 -0.864 4.799 1.00 0.00 N ATOM 87 CA LYS A 8 -1.919 -1.533 6.057 1.00 0.00 C ATOM 88 C LYS A 8 -1.103 -0.509 6.902 1.00 0.00 C ATOM 89 O LYS A 8 -1.631 -0.002 7.896 1.00 0.00 O ATOM 90 CB LYS A 8 -1.205 -2.895 5.776 1.00 0.00 C ATOM 91 CG LYS A 8 -0.701 -3.723 6.984 1.00 0.00 C ATOM 92 CD LYS A 8 -1.775 -4.298 7.937 1.00 0.00 C ATOM 93 CE LYS A 8 -2.144 -3.381 9.122 1.00 0.00 C ATOM 94 NZ LYS A 8 -3.137 -4.029 10.003 1.00 0.00 N ATOM 0 H LYS A 8 -1.781 -0.050 4.560 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.780 -1.826 6.658 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.894 -3.521 5.208 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.350 -2.695 5.130 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.107 -4.553 6.602 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.030 -3.094 7.569 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.677 -4.506 7.362 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.420 -5.251 8.330 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.247 -3.141 9.693 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.545 -2.439 8.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.369 -3.392 10.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.000 -4.236 9.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.743 -4.915 10.378 1.00 0.00 H new ATOM 108 N LEU A 9 0.163 -0.217 6.525 1.00 0.00 N ATOM 109 CA LEU A 9 1.038 0.745 7.253 1.00 0.00 C ATOM 110 C LEU A 9 1.742 1.680 6.223 1.00 0.00 C ATOM 111 O LEU A 9 1.364 2.851 6.125 1.00 0.00 O ATOM 112 CB LEU A 9 2.025 0.023 8.225 1.00 0.00 C ATOM 113 CG LEU A 9 1.421 -0.696 9.466 1.00 0.00 C ATOM 114 CD1 LEU A 9 2.487 -1.565 10.160 1.00 0.00 C ATOM 115 CD2 LEU A 9 0.801 0.279 10.487 1.00 0.00 C ATOM 0 H LEU A 9 0.610 -0.638 5.711 1.00 0.00 H new ATOM 0 HA LEU A 9 0.426 1.371 7.902 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.584 -0.715 7.649 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.744 0.760 8.582 1.00 0.00 H new ATOM 0 HG LEU A 9 0.615 -1.327 9.091 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.046 -2.060 11.025 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.855 -2.316 9.461 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.315 -0.935 10.485 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.397 -0.284 11.329 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.567 0.967 10.845 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.000 0.844 10.010 1.00 0.00 H new ATOM 127 N ILE A 10 2.739 1.184 5.455 1.00 0.00 N ATOM 128 CA ILE A 10 3.479 1.994 4.443 1.00 0.00 C ATOM 129 C ILE A 10 2.731 1.960 3.074 1.00 0.00 C ATOM 130 O ILE A 10 2.723 0.934 2.387 1.00 0.00 O ATOM 131 CB ILE A 10 4.997 1.577 4.388 1.00 0.00 C ATOM 132 CG1 ILE A 10 5.888 2.508 3.512 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.268 0.103 3.980 1.00 0.00 C ATOM 134 CD1 ILE A 10 6.007 3.960 4.003 1.00 0.00 C ATOM 0 H ILE A 10 3.057 0.217 5.514 1.00 0.00 H new ATOM 0 HA ILE A 10 3.493 3.043 4.739 1.00 0.00 H new ATOM 0 HB ILE A 10 5.285 1.692 5.433 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.888 2.078 3.456 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.488 2.517 2.498 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.342 -0.081 3.973 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.790 -0.566 4.695 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.862 -0.080 2.985 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.648 4.522 3.324 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.018 4.417 4.030 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.440 3.972 5.003 1.00 0.00 H new HETATM 146 N SET A 11 2.114 3.092 2.682 1.00 0.00 N HETATM 147 CA SET A 11 1.367 3.201 1.395 1.00 0.00 C HETATM 148 CB SET A 11 2.277 3.228 0.123 1.00 0.00 C HETATM 149 OG SET A 11 1.993 2.479 -0.816 1.00 0.00 O HETATM 150 NT SET A 11 -0.561 4.422 0.273 1.00 0.00 N HETATM 151 C SET A 11 0.355 4.384 1.455 1.00 0.00 C HETATM 0 HA SET A 11 0.799 2.278 1.280 1.00 0.00 H new HETATM 0 H SET A 11 -0.482 4.714 -0.701 1.00 0.00 H new ATOM 157 N THR A 12 3.341 4.061 0.087 1.00 0.00 N ATOM 158 CA THR A 12 4.267 4.156 -1.087 1.00 0.00 C ATOM 159 C THR A 12 5.000 2.862 -1.587 1.00 0.00 C ATOM 160 O THR A 12 5.372 2.804 -2.763 1.00 0.00 O ATOM 161 CB THR A 12 5.219 5.378 -0.908 1.00 0.00 C ATOM 162 OG1 THR A 12 5.857 5.679 -2.145 1.00 0.00 O ATOM 163 CG2 THR A 12 6.315 5.228 0.165 1.00 0.00 C ATOM 0 HA THR A 12 3.596 4.308 -1.933 1.00 0.00 H new ATOM 0 HB THR A 12 4.563 6.178 -0.565 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.453 6.448 -2.027 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.916 6.137 0.201 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.852 5.060 1.137 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.954 4.381 -0.083 1.00 0.00 H new ATOM 171 N THR A 13 5.208 1.859 -0.718 1.00 0.00 N ATOM 172 CA THR A 13 5.861 0.572 -1.086 1.00 0.00 C ATOM 173 C THR A 13 4.709 -0.469 -1.254 1.00 0.00 C ATOM 174 O THR A 13 4.385 -1.212 -0.321 1.00 0.00 O ATOM 175 CB THR A 13 6.939 0.202 -0.020 1.00 0.00 C ATOM 176 OG1 THR A 13 7.900 1.249 0.095 1.00 0.00 O ATOM 177 CG2 THR A 13 7.724 -1.082 -0.340 1.00 0.00 C ATOM 0 H THR A 13 4.931 1.908 0.263 1.00 0.00 H new ATOM 0 HA THR A 13 6.414 0.617 -2.024 1.00 0.00 H new ATOM 0 HB THR A 13 6.378 0.046 0.901 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.570 1.006 0.768 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.453 -1.269 0.449 1.00 0.00 H new ATOM 0 HG22 THR A 13 7.034 -1.924 -0.404 1.00 0.00 H new ATOM 0 HG23 THR A 13 8.242 -0.964 -1.292 1.00 0.00 H new ATOM 185 N ALA A 14 4.099 -0.494 -2.457 1.00 0.00 N ATOM 186 CA ALA A 14 2.970 -1.397 -2.787 1.00 0.00 C ATOM 187 C ALA A 14 3.399 -2.400 -3.876 1.00 0.00 C ATOM 188 O ALA A 14 3.598 -2.101 -5.054 1.00 0.00 O ATOM 189 CB ALA A 14 1.773 -0.530 -3.227 1.00 0.00 C ATOM 190 OXT ALA A 14 3.535 -3.672 -3.382 1.00 0.00 O ATOM 0 H ALA A 14 4.374 0.112 -3.230 1.00 0.00 H new ATOM 0 HA ALA A 14 2.673 -1.985 -1.918 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.929 -1.174 -3.475 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.491 0.140 -2.415 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.051 0.057 -4.102 1.00 0.00 H new TER 197 ALA A 14