USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 hydrogens (10 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 DAB HD2 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB HD1 : A 5 DAB ND : A 11 ASP CG :(H bumps) USER MOD NoAdj-H: A 5 DAB H2 : A 5 DAB N : A 4 GLY C :(H bumps) USER MOD NoAdj-H: A 5 DAB H : A 5 DAB 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 7:sc= 0.631 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 1.506 -9.077 -2.054 1.00 0.00 C HETATM 2 O ACE A 1 1.430 -8.625 -0.910 1.00 0.00 O HETATM 3 CH3 ACE A 1 1.498 -10.584 -2.291 1.00 0.00 C HETATM 0 H1 ACE A 1 0.647 -10.849 -2.918 1.00 0.00 H new HETATM 0 H2 ACE A 1 2.422 -10.879 -2.789 1.00 0.00 H new HETATM 0 H3 ACE A 1 1.419 -11.102 -1.335 1.00 0.00 H new ATOM 7 N ILE A 2 1.607 -8.323 -3.156 1.00 0.00 N ATOM 8 CA ILE A 2 1.626 -6.834 -3.132 1.00 0.00 C ATOM 9 C ILE A 2 0.749 -6.307 -4.313 1.00 0.00 C ATOM 10 O ILE A 2 0.788 -6.835 -5.432 1.00 0.00 O ATOM 11 CB ILE A 2 3.067 -6.212 -3.148 1.00 0.00 C ATOM 12 CG1 ILE A 2 4.004 -6.690 -4.298 1.00 0.00 C ATOM 13 CG2 ILE A 2 3.777 -6.277 -1.768 1.00 0.00 C ATOM 14 CD1 ILE A 2 5.100 -5.681 -4.672 1.00 0.00 C ATOM 0 H ILE A 2 1.678 -8.717 -4.094 1.00 0.00 H new ATOM 0 HA ILE A 2 1.207 -6.510 -2.179 1.00 0.00 H new ATOM 0 HB ILE A 2 2.870 -5.164 -3.374 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.474 -7.628 -4.003 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.400 -6.899 -5.181 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.768 -5.831 -1.847 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.190 -5.729 -1.031 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.871 -7.317 -1.456 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.709 -6.088 -5.479 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.640 -4.749 -4.999 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.730 -5.489 -3.803 1.00 0.00 H new ATOM 26 N TRP A 3 -0.029 -5.239 -4.056 1.00 0.00 N ATOM 27 CA TRP A 3 -0.930 -4.625 -5.074 1.00 0.00 C ATOM 28 C TRP A 3 -1.281 -3.168 -4.658 1.00 0.00 C ATOM 29 O TRP A 3 -1.870 -2.949 -3.595 1.00 0.00 O ATOM 30 CB TRP A 3 -2.199 -5.488 -5.367 1.00 0.00 C ATOM 31 CG TRP A 3 -3.187 -5.742 -4.212 1.00 0.00 C ATOM 32 CD1 TRP A 3 -3.035 -6.698 -3.185 1.00 0.00 C ATOM 33 CD2 TRP A 3 -4.386 -5.101 -3.946 1.00 0.00 C ATOM 34 NE1 TRP A 3 -4.111 -6.669 -2.280 1.00 0.00 N ATOM 35 CE2 TRP A 3 -4.937 -5.670 -2.771 1.00 0.00 C ATOM 36 CE3 TRP A 3 -5.061 -4.048 -4.619 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -6.165 -5.189 -2.258 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -6.272 -3.594 -4.095 1.00 0.00 C ATOM 39 CH2 TRP A 3 -6.816 -4.155 -2.933 1.00 0.00 C ATOM 0 H TRP A 3 -0.058 -4.774 -3.149 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.391 -4.591 -6.021 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.749 -5.008 -6.177 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.865 -6.457 -5.739 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -2.194 -7.371 -3.104 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -4.251 -7.249 -1.453 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.647 -3.609 -5.515 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -6.591 -5.614 -1.361 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -6.799 -2.795 -4.595 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.755 -3.781 -2.553 1.00 0.00 H new ATOM 50 N GLY A 4 -0.919 -2.173 -5.490 1.00 0.00 N ATOM 51 CA GLY A 4 -1.206 -0.744 -5.205 1.00 0.00 C ATOM 52 C GLY A 4 -0.346 -0.149 -4.073 1.00 0.00 C ATOM 53 O GLY A 4 -0.791 -0.125 -2.922 1.00 0.00 O ATOM 0 H GLY A 4 -0.425 -2.328 -6.369 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.046 -0.163 -6.113 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.259 -0.640 -4.941 1.00 0.00 H new HETATM 57 N DAB A 5 0.863 0.337 -4.414 1.00 0.00 N HETATM 58 CA DAB A 5 1.802 0.916 -3.413 1.00 0.00 C HETATM 59 C DAB A 5 1.701 2.463 -3.353 1.00 0.00 C HETATM 60 O DAB A 5 1.883 3.150 -4.363 1.00 0.00 O HETATM 61 CB DAB A 5 3.265 0.428 -3.671 1.00 0.00 C HETATM 62 CG DAB A 5 4.123 0.190 -2.395 1.00 0.00 C HETATM 63 ND DAB A 5 3.573 -0.827 -1.465 1.00 0.00 N HETATM 0 HG3 DAB A 5 5.124 -0.116 -2.698 1.00 0.00 H new HETATM 0 HG2 DAB A 5 4.227 1.134 -1.861 1.00 0.00 H new HETATM 0 HB3 DAB A 5 3.225 -0.501 -4.240 1.00 0.00 H new HETATM 0 HB2 DAB A 5 3.771 1.164 -4.296 1.00 0.00 H new HETATM 0 HA DAB A 5 1.506 0.551 -2.430 1.00 0.00 H new ATOM 71 N SER A 6 1.418 2.986 -2.149 1.00 0.00 N ATOM 72 CA SER A 6 1.298 4.447 -1.899 1.00 0.00 C ATOM 73 C SER A 6 2.394 4.844 -0.867 1.00 0.00 C ATOM 74 O SER A 6 2.134 4.905 0.339 1.00 0.00 O ATOM 75 CB SER A 6 -0.149 4.757 -1.451 1.00 0.00 C ATOM 76 OG SER A 6 -0.318 6.149 -1.201 1.00 0.00 O ATOM 0 H SER A 6 1.265 2.416 -1.317 1.00 0.00 H new ATOM 0 HA SER A 6 1.470 5.047 -2.792 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.849 4.435 -2.222 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.384 4.191 -0.550 1.00 0.00 H new ATOM 0 HG SER A 6 -1.241 6.321 -0.921 1.00 0.00 H new ATOM 82 N GLY A 7 3.621 5.108 -1.356 1.00 0.00 N ATOM 83 CA GLY A 7 4.765 5.482 -0.495 1.00 0.00 C ATOM 84 C GLY A 7 5.838 4.380 -0.483 1.00 0.00 C ATOM 85 O GLY A 7 6.768 4.425 -1.292 1.00 0.00 O ATOM 0 H GLY A 7 3.848 5.069 -2.350 1.00 0.00 H new ATOM 0 HA2 GLY A 7 5.202 6.415 -0.852 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.415 5.663 0.521 1.00 0.00 H new ATOM 89 N LYS A 8 5.706 3.411 0.443 1.00 0.00 N ATOM 90 CA LYS A 8 6.674 2.281 0.575 1.00 0.00 C ATOM 91 C LYS A 8 6.069 1.023 1.271 1.00 0.00 C ATOM 92 O LYS A 8 5.953 -0.022 0.623 1.00 0.00 O ATOM 93 CB LYS A 8 8.088 2.694 1.109 1.00 0.00 C ATOM 94 CG LYS A 8 8.296 3.137 2.581 1.00 0.00 C ATOM 95 CD LYS A 8 7.581 4.442 3.000 1.00 0.00 C ATOM 96 CE LYS A 8 7.876 4.914 4.438 1.00 0.00 C ATOM 97 NZ LYS A 8 9.247 5.447 4.601 1.00 0.00 N ATOM 0 H LYS A 8 4.940 3.379 1.116 1.00 0.00 H new ATOM 0 HA LYS A 8 6.870 1.968 -0.450 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.753 1.848 0.935 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.440 3.511 0.479 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.956 2.333 3.234 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.365 3.259 2.756 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.867 5.234 2.308 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.506 4.300 2.894 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.157 5.684 4.717 1.00 0.00 H new ATOM 0 HE3 LYS A 8 7.732 4.080 5.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 9.387 5.748 5.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 9.938 4.707 4.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.381 6.261 3.968 1.00 0.00 H new ATOM 111 N LEU A 9 5.680 1.103 2.561 1.00 0.00 N ATOM 112 CA LEU A 9 5.116 -0.049 3.325 1.00 0.00 C ATOM 113 C LEU A 9 3.633 -0.452 3.054 1.00 0.00 C ATOM 114 O LEU A 9 3.321 -1.640 3.179 1.00 0.00 O ATOM 115 CB LEU A 9 5.456 0.120 4.837 1.00 0.00 C ATOM 116 CG LEU A 9 4.843 1.317 5.631 1.00 0.00 C ATOM 117 CD1 LEU A 9 3.453 1.005 6.223 1.00 0.00 C ATOM 118 CD2 LEU A 9 5.781 1.760 6.772 1.00 0.00 C ATOM 0 H LEU A 9 5.744 1.962 3.108 1.00 0.00 H new ATOM 0 HA LEU A 9 5.618 -0.929 2.922 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.156 -0.797 5.344 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.540 0.192 4.923 1.00 0.00 H new ATOM 0 HG LEU A 9 4.725 2.121 4.905 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.083 1.877 6.762 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.762 0.756 5.418 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.531 0.161 6.908 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.331 2.595 7.309 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.937 0.928 7.459 1.00 0.00 H new ATOM 0 HD23 LEU A 9 6.739 2.071 6.355 1.00 0.00 H new ATOM 130 N ILE A 10 2.734 0.487 2.693 1.00 0.00 N ATOM 131 CA ILE A 10 1.295 0.180 2.430 1.00 0.00 C ATOM 132 C ILE A 10 1.093 -0.301 0.955 1.00 0.00 C ATOM 133 O ILE A 10 0.872 0.500 0.042 1.00 0.00 O ATOM 134 CB ILE A 10 0.369 1.354 2.921 1.00 0.00 C ATOM 135 CG1 ILE A 10 -1.151 1.012 2.911 1.00 0.00 C ATOM 136 CG2 ILE A 10 0.591 2.711 2.205 1.00 0.00 C ATOM 137 CD1 ILE A 10 -1.596 -0.044 3.936 1.00 0.00 C ATOM 0 H ILE A 10 2.972 1.472 2.574 1.00 0.00 H new ATOM 0 HA ILE A 10 0.971 -0.670 3.030 1.00 0.00 H new ATOM 0 HB ILE A 10 0.692 1.473 3.955 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.713 1.928 3.091 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.421 0.663 1.914 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.094 3.454 2.614 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.618 3.040 2.360 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.404 2.594 1.137 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.670 -0.209 3.846 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.069 -0.979 3.747 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.366 0.306 4.942 1.00 0.00 H new ATOM 149 N ASP A 11 1.190 -1.629 0.746 1.00 0.00 N ATOM 150 CA ASP A 11 1.023 -2.271 -0.591 1.00 0.00 C ATOM 151 C ASP A 11 -0.225 -3.213 -0.586 1.00 0.00 C ATOM 152 O ASP A 11 -0.120 -4.437 -0.721 1.00 0.00 O ATOM 153 CB ASP A 11 2.377 -2.948 -0.985 1.00 0.00 C ATOM 154 CG ASP A 11 3.377 -2.108 -1.819 1.00 0.00 C ATOM 155 OD1 ASP A 11 3.914 -2.618 -2.806 1.00 0.00 O ATOM 0 H ASP A 11 1.386 -2.294 1.494 1.00 0.00 H new ATOM 0 HA ASP A 11 0.807 -1.541 -1.371 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.879 -3.257 -0.068 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.150 -3.855 -1.545 1.00 0.00 H new ATOM 160 N THR A 12 -1.419 -2.607 -0.428 1.00 0.00 N ATOM 161 CA THR A 12 -2.736 -3.304 -0.396 1.00 0.00 C ATOM 162 C THR A 12 -3.759 -2.204 -0.821 1.00 0.00 C ATOM 163 O THR A 12 -4.218 -2.214 -1.965 1.00 0.00 O ATOM 164 CB THR A 12 -3.016 -4.016 0.971 1.00 0.00 C ATOM 165 OG1 THR A 12 -2.077 -5.067 1.174 1.00 0.00 O ATOM 166 CG2 THR A 12 -4.409 -4.654 1.099 1.00 0.00 C ATOM 0 H THR A 12 -1.504 -1.597 -0.316 1.00 0.00 H new ATOM 0 HA THR A 12 -2.795 -4.151 -1.079 1.00 0.00 H new ATOM 0 HB THR A 12 -2.939 -3.218 1.710 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.402 -5.044 0.464 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.507 -5.121 2.079 1.00 0.00 H new ATOM 0 HG22 THR A 12 -5.173 -3.885 0.986 1.00 0.00 H new ATOM 0 HG23 THR A 12 -4.536 -5.409 0.323 1.00 0.00 H new ATOM 174 N THR A 13 -4.100 -1.254 0.079 1.00 0.00 N ATOM 175 CA THR A 13 -5.042 -0.142 -0.217 1.00 0.00 C ATOM 176 C THR A 13 -4.166 1.105 -0.542 1.00 0.00 C ATOM 177 O THR A 13 -3.490 1.650 0.340 1.00 0.00 O ATOM 178 CB THR A 13 -6.014 0.071 0.984 1.00 0.00 C ATOM 179 OG1 THR A 13 -6.728 -1.132 1.261 1.00 0.00 O ATOM 180 CG2 THR A 13 -7.069 1.167 0.752 1.00 0.00 C ATOM 0 H THR A 13 -3.733 -1.233 1.030 1.00 0.00 H new ATOM 0 HA THR A 13 -5.685 -0.354 -1.071 1.00 0.00 H new ATOM 0 HB THR A 13 -5.373 0.376 1.811 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.333 -0.986 2.018 1.00 0.00 H new ATOM 0 HG21 THR A 13 -7.705 1.252 1.633 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.571 2.119 0.570 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.680 0.907 -0.112 1.00 0.00 H new ATOM 188 N ALA A 14 -4.195 1.558 -1.809 1.00 0.00 N ATOM 189 CA ALA A 14 -3.404 2.728 -2.263 1.00 0.00 C ATOM 190 C ALA A 14 -4.072 4.067 -1.864 1.00 0.00 C ATOM 191 O ALA A 14 -4.905 4.658 -2.551 1.00 0.00 O ATOM 192 CB ALA A 14 -3.181 2.612 -3.782 1.00 0.00 C ATOM 193 OXT ALA A 14 -3.636 4.513 -0.641 1.00 0.00 O ATOM 0 H ALA A 14 -4.760 1.132 -2.544 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.435 2.727 -1.763 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.600 3.466 -4.131 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.640 1.691 -4.001 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.145 2.596 -4.291 1.00 0.00 H new TER 200 ALA A 14