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 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 NoAdj-H: A 5 SET H : A 5 SET N : A 4 GLY C :(H bumps) USER MOD Single : A 6 SER OG : rot 38:sc= 0.113 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 40:sc= 0.201 USER MOD Single : A 13 THR OG1 : rot -171:sc= 0.387 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -5.075 -4.289 3.699 1.00 0.00 C HETATM 2 O ACE A 1 -6.045 -4.914 3.263 1.00 0.00 O HETATM 3 CH3 ACE A 1 -3.967 -5.011 4.457 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.021 -4.876 3.933 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.887 -4.600 5.463 1.00 0.00 H new HETATM 0 H3 ACE A 1 -4.200 -6.074 4.517 1.00 0.00 H new ATOM 7 N ILE A 2 -4.904 -2.969 3.542 1.00 0.00 N ATOM 8 CA ILE A 2 -5.886 -2.099 2.822 1.00 0.00 C ATOM 9 C ILE A 2 -5.678 -2.198 1.275 1.00 0.00 C ATOM 10 O ILE A 2 -4.546 -2.240 0.782 1.00 0.00 O ATOM 11 CB ILE A 2 -5.919 -0.629 3.367 1.00 0.00 C ATOM 12 CG1 ILE A 2 -4.581 0.155 3.227 1.00 0.00 C ATOM 13 CG2 ILE A 2 -6.476 -0.575 4.814 1.00 0.00 C ATOM 14 CD1 ILE A 2 -4.708 1.671 3.431 1.00 0.00 C ATOM 0 H ILE A 2 -4.094 -2.464 3.901 1.00 0.00 H new ATOM 0 HA ILE A 2 -6.886 -2.480 3.031 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.610 -0.100 2.711 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.867 -0.238 3.951 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -4.167 -0.032 2.236 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.486 0.458 5.162 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.491 -0.972 4.828 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -5.843 -1.173 5.470 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.729 2.137 3.316 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.395 2.081 2.691 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -5.090 1.873 4.432 1.00 0.00 H new ATOM 26 N TRP A 3 -6.792 -2.215 0.523 1.00 0.00 N ATOM 27 CA TRP A 3 -6.774 -2.354 -0.961 1.00 0.00 C ATOM 28 C TRP A 3 -6.470 -1.045 -1.746 1.00 0.00 C ATOM 29 O TRP A 3 -6.632 0.079 -1.258 1.00 0.00 O ATOM 30 CB TRP A 3 -8.105 -3.016 -1.431 1.00 0.00 C ATOM 31 CG TRP A 3 -8.156 -4.530 -1.195 1.00 0.00 C ATOM 32 CD1 TRP A 3 -8.683 -5.156 -0.053 1.00 0.00 C ATOM 33 CD2 TRP A 3 -7.622 -5.548 -1.966 1.00 0.00 C ATOM 34 NE1 TRP A 3 -8.504 -6.552 -0.088 1.00 0.00 N ATOM 35 CE2 TRP A 3 -7.837 -6.772 -1.283 1.00 0.00 C ATOM 36 CE3 TRP A 3 -6.908 -5.523 -3.191 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -7.339 -7.982 -1.823 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -6.434 -6.730 -3.708 1.00 0.00 C ATOM 39 CH2 TRP A 3 -6.647 -7.941 -3.035 1.00 0.00 C ATOM 0 H TRP A 3 -7.730 -2.134 0.915 1.00 0.00 H new ATOM 0 HA TRP A 3 -5.928 -2.998 -1.201 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -8.938 -2.547 -0.908 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.244 -2.818 -2.494 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -9.168 -4.629 0.756 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -8.797 -7.241 0.605 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -6.735 -4.593 -3.711 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -7.491 -8.919 -1.308 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -5.894 -6.731 -4.643 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -6.269 -8.858 -3.461 1.00 0.00 H new ATOM 50 N GLY A 4 -6.024 -1.252 -2.997 1.00 0.00 N ATOM 51 CA GLY A 4 -5.663 -0.159 -3.930 1.00 0.00 C ATOM 52 C GLY A 4 -4.208 0.334 -3.767 1.00 0.00 C ATOM 53 O GLY A 4 -3.314 -0.436 -3.398 1.00 0.00 O ATOM 0 H GLY A 4 -5.902 -2.183 -3.395 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.809 -0.503 -4.954 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.342 0.679 -3.775 1.00 0.00 H new HETATM 57 N SET A 5 -3.981 1.623 -4.088 1.00 0.00 N HETATM 58 CA SET A 5 -2.640 2.256 -3.953 1.00 0.00 C HETATM 59 CB SET A 5 -2.701 3.178 -2.704 1.00 0.00 C HETATM 60 OG SET A 5 -3.095 4.345 -2.801 1.00 0.00 O HETATM 61 NT SET A 5 -0.721 3.131 -5.306 1.00 0.00 N HETATM 62 C SET A 5 -2.197 2.967 -5.267 1.00 0.00 C HETATM 0 HA SET A 5 -1.859 1.512 -3.798 1.00 0.00 H new HETATM 0 H SET A 5 -0.186 3.934 -4.973 1.00 0.00 H new ATOM 68 N SER A 6 -2.333 2.630 -1.528 1.00 0.00 N ATOM 69 CA SER A 6 -2.380 3.367 -0.240 1.00 0.00 C ATOM 70 C SER A 6 -1.571 2.563 0.812 1.00 0.00 C ATOM 71 O SER A 6 -1.954 1.454 1.200 1.00 0.00 O ATOM 72 CB SER A 6 -3.837 3.626 0.238 1.00 0.00 C ATOM 73 OG SER A 6 -4.616 2.431 0.278 1.00 0.00 O ATOM 0 HA SER A 6 -1.934 4.352 -0.377 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.816 4.077 1.230 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.313 4.345 -0.429 1.00 0.00 H new ATOM 0 HG SER A 6 -4.061 1.689 0.598 1.00 0.00 H new ATOM 79 N GLY A 7 -0.452 3.141 1.271 1.00 0.00 N ATOM 80 CA GLY A 7 0.414 2.492 2.276 1.00 0.00 C ATOM 81 C GLY A 7 1.423 3.503 2.831 1.00 0.00 C ATOM 82 O GLY A 7 1.094 4.250 3.758 1.00 0.00 O ATOM 0 H GLY A 7 -0.122 4.056 0.965 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.194 2.090 3.087 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.940 1.651 1.825 1.00 0.00 H new ATOM 86 N LYS A 8 2.647 3.508 2.274 1.00 0.00 N ATOM 87 CA LYS A 8 3.723 4.446 2.708 1.00 0.00 C ATOM 88 C LYS A 8 4.773 4.585 1.563 1.00 0.00 C ATOM 89 O LYS A 8 4.659 5.519 0.763 1.00 0.00 O ATOM 90 CB LYS A 8 4.292 4.099 4.122 1.00 0.00 C ATOM 91 CG LYS A 8 5.179 5.205 4.739 1.00 0.00 C ATOM 92 CD LYS A 8 5.742 4.819 6.121 1.00 0.00 C ATOM 93 CE LYS A 8 6.656 5.910 6.708 1.00 0.00 C ATOM 94 NZ LYS A 8 7.177 5.511 8.031 1.00 0.00 N ATOM 0 H LYS A 8 2.925 2.877 1.522 1.00 0.00 H new ATOM 0 HA LYS A 8 3.310 5.442 2.866 1.00 0.00 H new ATOM 0 HB2 LYS A 8 3.460 3.898 4.797 1.00 0.00 H new ATOM 0 HB3 LYS A 8 4.874 3.180 4.051 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.006 5.421 4.062 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.596 6.121 4.832 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.916 4.633 6.808 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.302 3.888 6.035 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.487 6.098 6.028 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.101 6.844 6.799 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.790 6.264 8.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 6.383 5.355 8.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.726 4.632 7.938 1.00 0.00 H new ATOM 108 N LEU A 9 5.775 3.683 1.472 1.00 0.00 N ATOM 109 CA LEU A 9 6.829 3.738 0.413 1.00 0.00 C ATOM 110 C LEU A 9 6.443 3.052 -0.940 1.00 0.00 C ATOM 111 O LEU A 9 6.956 3.486 -1.976 1.00 0.00 O ATOM 112 CB LEU A 9 8.218 3.211 0.906 1.00 0.00 C ATOM 113 CG LEU A 9 8.892 3.787 2.185 1.00 0.00 C ATOM 114 CD1 LEU A 9 8.909 5.327 2.247 1.00 0.00 C ATOM 115 CD2 LEU A 9 8.369 3.174 3.498 1.00 0.00 C ATOM 0 H LEU A 9 5.883 2.902 2.118 1.00 0.00 H new ATOM 0 HA LEU A 9 6.913 4.804 0.204 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.115 2.136 1.057 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.921 3.352 0.085 1.00 0.00 H new ATOM 0 HG LEU A 9 9.931 3.472 2.089 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.395 5.649 3.168 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.458 5.720 1.391 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.886 5.703 2.226 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.888 3.627 4.343 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.299 3.361 3.586 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.550 2.099 3.495 1.00 0.00 H new ATOM 127 N ILE A 10 5.588 2.004 -0.951 1.00 0.00 N ATOM 128 CA ILE A 10 5.171 1.287 -2.193 1.00 0.00 C ATOM 129 C ILE A 10 3.623 1.375 -2.367 1.00 0.00 C ATOM 130 O ILE A 10 2.859 1.354 -1.393 1.00 0.00 O ATOM 131 CB ILE A 10 5.686 -0.200 -2.237 1.00 0.00 C ATOM 132 CG1 ILE A 10 5.204 -1.110 -1.065 1.00 0.00 C ATOM 133 CG2 ILE A 10 7.225 -0.264 -2.410 1.00 0.00 C ATOM 134 CD1 ILE A 10 5.279 -2.620 -1.343 1.00 0.00 C ATOM 0 H ILE A 10 5.164 1.627 -0.103 1.00 0.00 H new ATOM 0 HA ILE A 10 5.643 1.786 -3.039 1.00 0.00 H new ATOM 0 HB ILE A 10 5.213 -0.624 -3.122 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.803 -0.888 -0.182 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.173 -0.851 -0.824 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.545 -1.306 -2.436 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.507 0.226 -3.342 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.707 0.243 -1.574 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.923 -3.169 -0.471 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.656 -2.863 -2.204 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.311 -2.901 -1.552 1.00 0.00 H new ATOM 146 N ASP A 11 3.167 1.447 -3.632 1.00 0.00 N ATOM 147 CA ASP A 11 1.717 1.503 -3.964 1.00 0.00 C ATOM 148 C ASP A 11 0.989 0.128 -3.773 1.00 0.00 C ATOM 149 O ASP A 11 -0.052 0.109 -3.116 1.00 0.00 O ATOM 150 CB ASP A 11 1.533 2.133 -5.381 1.00 0.00 C ATOM 151 CG ASP A 11 0.073 2.210 -5.876 1.00 0.00 C ATOM 152 OD1 ASP A 11 -0.331 1.379 -6.693 1.00 0.00 O ATOM 0 H ASP A 11 3.778 1.468 -4.448 1.00 0.00 H new ATOM 0 HA ASP A 11 1.218 2.155 -3.247 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.951 3.140 -5.372 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.114 1.553 -6.098 1.00 0.00 H new ATOM 157 N THR A 12 1.524 -0.993 -4.308 1.00 0.00 N ATOM 158 CA THR A 12 0.902 -2.348 -4.211 1.00 0.00 C ATOM 159 C THR A 12 0.647 -2.809 -2.740 1.00 0.00 C ATOM 160 O THR A 12 1.584 -3.113 -1.993 1.00 0.00 O ATOM 161 CB THR A 12 1.746 -3.402 -4.994 1.00 0.00 C ATOM 162 OG1 THR A 12 3.060 -3.513 -4.451 1.00 0.00 O ATOM 163 CG2 THR A 12 1.874 -3.139 -6.506 1.00 0.00 C ATOM 0 H THR A 12 2.404 -0.991 -4.823 1.00 0.00 H new ATOM 0 HA THR A 12 -0.081 -2.269 -4.675 1.00 0.00 H new ATOM 0 HB THR A 12 1.186 -4.329 -4.874 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.015 -3.467 -3.473 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.477 -3.924 -6.962 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.883 -3.133 -6.960 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.353 -2.173 -6.668 1.00 0.00 H new ATOM 171 N THR A 13 -0.641 -2.824 -2.352 1.00 0.00 N ATOM 172 CA THR A 13 -1.095 -3.206 -0.992 1.00 0.00 C ATOM 173 C THR A 13 -2.432 -3.978 -1.168 1.00 0.00 C ATOM 174 O THR A 13 -3.444 -3.412 -1.599 1.00 0.00 O ATOM 175 CB THR A 13 -1.267 -1.985 -0.030 1.00 0.00 C ATOM 176 OG1 THR A 13 -2.132 -0.996 -0.586 1.00 0.00 O ATOM 177 CG2 THR A 13 0.046 -1.297 0.378 1.00 0.00 C ATOM 0 H THR A 13 -1.407 -2.570 -2.976 1.00 0.00 H new ATOM 0 HA THR A 13 -0.334 -3.826 -0.517 1.00 0.00 H new ATOM 0 HB THR A 13 -1.702 -2.423 0.869 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.102 -0.187 -0.033 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.172 -0.463 1.045 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.688 -2.013 0.891 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.555 -0.927 -0.512 1.00 0.00 H new ATOM 185 N ALA A 14 -2.412 -5.279 -0.838 1.00 0.00 N ATOM 186 CA ALA A 14 -3.600 -6.161 -0.934 1.00 0.00 C ATOM 187 C ALA A 14 -4.308 -6.228 0.436 1.00 0.00 C ATOM 188 O ALA A 14 -3.955 -6.952 1.368 1.00 0.00 O ATOM 189 CB ALA A 14 -3.154 -7.545 -1.440 1.00 0.00 C ATOM 190 OXT ALA A 14 -5.365 -5.362 0.509 1.00 0.00 O ATOM 0 H ALA A 14 -1.576 -5.754 -0.497 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.323 -5.764 -1.647 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.021 -8.202 -1.514 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.692 -7.442 -2.422 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.433 -7.972 -0.743 1.00 0.00 H new TER 197 ALA A 14