USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 102 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 11 DAB HD2 : A 11 DAB ND : A 5 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 DAB HD1 : A 11 DAB ND : A 5 GLU CD :(H bumps) USER MOD NoAdj-H: A 11 DAB H2 : A 11 DAB 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot -154:sc= 0.58 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 4.735 3.610 0.074 1.00 0.00 C HETATM 2 O ACE A 1 4.519 3.449 -1.127 1.00 0.00 O HETATM 3 CH3 ACE A 1 6.129 4.005 0.555 1.00 0.00 C HETATM 0 H1 ACE A 1 6.076 4.959 1.079 1.00 0.00 H new HETATM 0 H2 ACE A 1 6.511 3.240 1.231 1.00 0.00 H new HETATM 0 H3 ACE A 1 6.797 4.098 -0.302 1.00 0.00 H new ATOM 7 N ILE A 2 3.812 3.457 1.033 1.00 0.00 N ATOM 8 CA ILE A 2 2.398 3.064 0.748 1.00 0.00 C ATOM 9 C ILE A 2 1.429 3.974 1.571 1.00 0.00 C ATOM 10 O ILE A 2 1.143 3.695 2.739 1.00 0.00 O ATOM 11 CB ILE A 2 2.203 1.500 0.888 1.00 0.00 C ATOM 12 CG1 ILE A 2 0.945 0.955 0.155 1.00 0.00 C ATOM 13 CG2 ILE A 2 2.228 0.906 2.324 1.00 0.00 C ATOM 14 CD1 ILE A 2 1.079 0.924 -1.371 1.00 0.00 C ATOM 0 H ILE A 2 4.007 3.597 2.024 1.00 0.00 H new ATOM 0 HA ILE A 2 2.136 3.250 -0.294 1.00 0.00 H new ATOM 0 HB ILE A 2 3.111 1.153 0.395 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.737 -0.054 0.512 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.086 1.571 0.422 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.083 -0.173 2.274 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.189 1.122 2.790 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.429 1.352 2.916 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.161 0.532 -1.809 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.255 1.934 -1.741 1.00 0.00 H new ATOM 0 HD13 ILE A 2 1.916 0.284 -1.650 1.00 0.00 H new ATOM 26 N TRP A 3 0.946 5.088 0.972 1.00 0.00 N ATOM 27 CA TRP A 3 0.001 6.027 1.637 1.00 0.00 C ATOM 28 C TRP A 3 -0.848 6.718 0.530 1.00 0.00 C ATOM 29 O TRP A 3 -0.306 7.332 -0.399 1.00 0.00 O ATOM 30 CB TRP A 3 0.635 7.025 2.655 1.00 0.00 C ATOM 31 CG TRP A 3 1.407 8.253 2.137 1.00 0.00 C ATOM 32 CD1 TRP A 3 0.989 9.599 2.228 1.00 0.00 C ATOM 33 CD2 TRP A 3 2.670 8.299 1.589 1.00 0.00 C ATOM 34 NE1 TRP A 3 1.973 10.486 1.748 1.00 0.00 N ATOM 35 CE2 TRP A 3 3.013 9.656 1.367 1.00 0.00 C ATOM 36 CE3 TRP A 3 3.582 7.269 1.282 1.00 0.00 C ATOM 37 CZ2 TRP A 3 4.291 9.989 0.855 1.00 0.00 C ATOM 38 CZ3 TRP A 3 4.834 7.614 0.771 1.00 0.00 C ATOM 39 CH2 TRP A 3 5.186 8.956 0.567 1.00 0.00 C ATOM 0 H TRP A 3 1.196 5.363 0.022 1.00 0.00 H new ATOM 0 HA TRP A 3 -0.642 5.440 2.292 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.167 7.391 3.296 1.00 0.00 H new ATOM 0 HB3 TRP A 3 1.315 6.456 3.289 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.031 9.911 2.618 1.00 0.00 H new ATOM 0 HE1 TRP A 3 1.929 11.504 1.694 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.317 6.234 1.439 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 4.568 11.020 0.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.543 6.836 0.529 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.166 9.195 0.181 1.00 0.00 H new ATOM 50 N GLY A 4 -2.179 6.615 0.647 1.00 0.00 N ATOM 51 CA GLY A 4 -3.124 7.208 -0.343 1.00 0.00 C ATOM 52 C GLY A 4 -3.576 6.221 -1.444 1.00 0.00 C ATOM 53 O GLY A 4 -4.764 5.912 -1.559 1.00 0.00 O ATOM 0 H GLY A 4 -2.639 6.127 1.416 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.004 7.577 0.184 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.650 8.069 -0.813 1.00 0.00 H new ATOM 57 N GLU A 5 -2.606 5.766 -2.255 1.00 0.00 N ATOM 58 CA GLU A 5 -2.839 4.796 -3.363 1.00 0.00 C ATOM 59 C GLU A 5 -2.336 3.420 -2.834 1.00 0.00 C ATOM 60 O GLU A 5 -1.128 3.231 -2.678 1.00 0.00 O ATOM 61 CB GLU A 5 -2.122 5.339 -4.641 1.00 0.00 C ATOM 62 CG GLU A 5 -2.302 4.573 -5.975 1.00 0.00 C ATOM 63 CD GLU A 5 -1.489 3.276 -6.132 1.00 0.00 C ATOM 64 OE1 GLU A 5 -2.066 2.187 -6.093 1.00 0.00 O ATOM 0 H GLU A 5 -1.632 6.055 -2.169 1.00 0.00 H new ATOM 0 HA GLU A 5 -3.881 4.669 -3.657 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -2.459 6.363 -4.800 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.054 5.385 -4.427 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -3.358 4.331 -6.090 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.038 5.243 -6.793 1.00 0.00 H new ATOM 71 N SER A 6 -3.249 2.467 -2.532 1.00 0.00 N ATOM 72 CA SER A 6 -2.843 1.121 -2.001 1.00 0.00 C ATOM 73 C SER A 6 -2.514 0.132 -3.167 1.00 0.00 C ATOM 74 O SER A 6 -1.545 0.380 -3.892 1.00 0.00 O ATOM 75 CB SER A 6 -3.758 0.613 -0.844 1.00 0.00 C ATOM 76 OG SER A 6 -5.115 0.486 -1.258 1.00 0.00 O ATOM 0 H SER A 6 -4.256 2.590 -2.640 1.00 0.00 H new ATOM 0 HA SER A 6 -1.892 1.213 -1.476 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.394 -0.352 -0.490 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.698 1.304 -0.003 1.00 0.00 H new ATOM 0 HG SER A 6 -5.657 0.164 -0.508 1.00 0.00 H new ATOM 82 N GLY A 7 -3.255 -0.980 -3.344 1.00 0.00 N ATOM 83 CA GLY A 7 -2.994 -1.960 -4.429 1.00 0.00 C ATOM 84 C GLY A 7 -1.876 -2.980 -4.121 1.00 0.00 C ATOM 85 O GLY A 7 -2.155 -4.133 -3.786 1.00 0.00 O ATOM 0 H GLY A 7 -4.045 -1.227 -2.748 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.915 -2.503 -4.639 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.731 -1.416 -5.336 1.00 0.00 H new ATOM 89 N LYS A 8 -0.622 -2.525 -4.268 1.00 0.00 N ATOM 90 CA LYS A 8 0.600 -3.346 -4.025 1.00 0.00 C ATOM 91 C LYS A 8 1.385 -2.871 -2.751 1.00 0.00 C ATOM 92 O LYS A 8 0.837 -2.177 -1.887 1.00 0.00 O ATOM 93 CB LYS A 8 1.396 -3.428 -5.368 1.00 0.00 C ATOM 94 CG LYS A 8 2.006 -2.113 -5.915 1.00 0.00 C ATOM 95 CD LYS A 8 2.744 -2.311 -7.253 1.00 0.00 C ATOM 96 CE LYS A 8 3.334 -1.000 -7.799 1.00 0.00 C ATOM 97 NZ LYS A 8 4.004 -1.218 -9.095 1.00 0.00 N ATOM 0 H LYS A 8 -0.414 -1.570 -4.561 1.00 0.00 H new ATOM 0 HA LYS A 8 0.356 -4.373 -3.755 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.205 -4.146 -5.237 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.731 -3.834 -6.130 1.00 0.00 H new ATOM 0 HG2 LYS A 8 1.213 -1.377 -6.048 1.00 0.00 H new ATOM 0 HG3 LYS A 8 2.699 -1.705 -5.179 1.00 0.00 H new ATOM 0 HD2 LYS A 8 3.545 -3.038 -7.118 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.054 -2.729 -7.986 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.541 -0.262 -7.916 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.046 -0.592 -7.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.393 -0.317 -9.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.775 -1.905 -8.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.317 -1.585 -9.784 1.00 0.00 H new ATOM 110 N LEU A 9 2.659 -3.288 -2.605 1.00 0.00 N ATOM 111 CA LEU A 9 3.524 -2.919 -1.442 1.00 0.00 C ATOM 112 C LEU A 9 4.231 -1.521 -1.480 1.00 0.00 C ATOM 113 O LEU A 9 4.563 -1.005 -0.408 1.00 0.00 O ATOM 114 CB LEU A 9 4.482 -4.104 -1.117 1.00 0.00 C ATOM 115 CG LEU A 9 5.611 -4.461 -2.135 1.00 0.00 C ATOM 116 CD1 LEU A 9 6.932 -3.724 -1.834 1.00 0.00 C ATOM 117 CD2 LEU A 9 5.878 -5.979 -2.173 1.00 0.00 C ATOM 0 H LEU A 9 3.126 -3.890 -3.283 1.00 0.00 H new ATOM 0 HA LEU A 9 2.839 -2.757 -0.609 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.957 -3.891 -0.159 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.869 -4.995 -0.978 1.00 0.00 H new ATOM 0 HG LEU A 9 5.248 -4.132 -3.109 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.683 -4.008 -2.571 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.767 -2.648 -1.880 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.281 -3.995 -0.838 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.669 -6.191 -2.892 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.185 -6.319 -1.184 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.968 -6.501 -2.470 1.00 0.00 H new ATOM 129 N ILE A 10 4.485 -0.924 -2.665 1.00 0.00 N ATOM 130 CA ILE A 10 5.142 0.413 -2.793 1.00 0.00 C ATOM 131 C ILE A 10 4.429 1.142 -3.972 1.00 0.00 C ATOM 132 O ILE A 10 4.767 0.918 -5.138 1.00 0.00 O ATOM 133 CB ILE A 10 6.717 0.319 -2.838 1.00 0.00 C ATOM 134 CG1 ILE A 10 7.448 1.678 -2.628 1.00 0.00 C ATOM 135 CG2 ILE A 10 7.362 -0.495 -3.994 1.00 0.00 C ATOM 136 CD1 ILE A 10 7.570 2.625 -3.837 1.00 0.00 C ATOM 0 H ILE A 10 4.245 -1.346 -3.562 1.00 0.00 H new ATOM 0 HA ILE A 10 5.014 1.031 -1.904 1.00 0.00 H new ATOM 0 HB ILE A 10 6.889 -0.300 -1.958 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.932 2.216 -1.833 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.454 1.464 -2.268 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.447 -0.471 -3.895 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.016 -1.528 -3.949 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.075 -0.058 -4.951 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.101 3.529 -3.539 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.120 2.127 -4.635 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.575 2.890 -4.193 1.00 0.00 H new HETATM 148 N DAB A 11 3.429 2.000 -3.668 1.00 0.00 N HETATM 149 CA DAB A 11 2.653 2.741 -4.694 1.00 0.00 C HETATM 150 C DAB A 11 2.170 4.072 -4.051 1.00 0.00 C HETATM 151 O DAB A 11 1.399 4.071 -3.089 1.00 0.00 O HETATM 152 CB DAB A 11 1.473 1.845 -5.189 1.00 0.00 C HETATM 153 CG DAB A 11 0.746 2.261 -6.491 1.00 0.00 C HETATM 154 ND DAB A 11 -0.167 3.414 -6.329 1.00 0.00 N HETATM 0 HG3 DAB A 11 1.491 2.504 -7.249 1.00 0.00 H new HETATM 0 HG2 DAB A 11 0.177 1.410 -6.865 1.00 0.00 H new HETATM 0 HB3 DAB A 11 1.856 0.834 -5.328 1.00 0.00 H new HETATM 0 HB2 DAB A 11 0.731 1.798 -4.392 1.00 0.00 H new HETATM 0 HA DAB A 11 3.257 2.982 -5.569 1.00 0.00 H new HETATM 0 H DAB A 11 3.555 2.398 -2.737 1.00 0.00 H new ATOM 162 N THR A 12 2.647 5.211 -4.574 1.00 0.00 N ATOM 163 CA THR A 12 2.241 6.559 -4.082 1.00 0.00 C ATOM 164 C THR A 12 1.990 7.417 -5.356 1.00 0.00 C ATOM 165 O THR A 12 2.923 7.999 -5.921 1.00 0.00 O ATOM 166 CB THR A 12 3.277 7.162 -3.086 1.00 0.00 C ATOM 167 OG1 THR A 12 3.448 6.291 -1.971 1.00 0.00 O ATOM 168 CG2 THR A 12 2.860 8.529 -2.514 1.00 0.00 C ATOM 0 H THR A 12 3.318 5.237 -5.342 1.00 0.00 H new ATOM 0 HA THR A 12 1.331 6.519 -3.484 1.00 0.00 H new ATOM 0 HB THR A 12 4.193 7.286 -3.664 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.741 6.810 -1.193 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.629 8.887 -1.829 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.739 9.243 -3.329 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.916 8.427 -1.978 1.00 0.00 H new ATOM 176 N THR A 13 0.720 7.475 -5.799 1.00 0.00 N ATOM 177 CA THR A 13 0.308 8.246 -7.004 1.00 0.00 C ATOM 178 C THR A 13 -1.046 8.927 -6.647 1.00 0.00 C ATOM 179 O THR A 13 -2.097 8.277 -6.644 1.00 0.00 O ATOM 180 CB THR A 13 0.231 7.328 -8.266 1.00 0.00 C ATOM 181 OG1 THR A 13 1.486 6.694 -8.495 1.00 0.00 O ATOM 182 CG2 THR A 13 -0.127 8.070 -9.565 1.00 0.00 C ATOM 0 H THR A 13 -0.052 6.993 -5.339 1.00 0.00 H new ATOM 0 HA THR A 13 1.041 9.009 -7.268 1.00 0.00 H new ATOM 0 HB THR A 13 -0.563 6.616 -8.041 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.423 6.121 -9.287 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.160 7.361 -10.392 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.102 8.545 -9.456 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.627 8.831 -9.769 1.00 0.00 H new ATOM 190 N ALA A 14 -1.008 10.241 -6.358 1.00 0.00 N ATOM 191 CA ALA A 14 -2.217 11.025 -5.996 1.00 0.00 C ATOM 192 C ALA A 14 -2.994 11.524 -7.238 1.00 0.00 C ATOM 193 O ALA A 14 -4.167 11.224 -7.455 1.00 0.00 O ATOM 194 CB ALA A 14 -1.801 12.182 -5.070 1.00 0.00 C ATOM 195 OXT ALA A 14 -2.240 12.326 -8.061 1.00 0.00 O ATOM 0 H ALA A 14 -0.149 10.791 -6.367 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.911 10.373 -5.466 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.681 12.765 -4.798 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.340 11.779 -4.169 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.087 12.823 -5.587 1.00 0.00 H new TER 202 ALA A 14