USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, 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 11 DAB HD2 : A 11 DAB ND : A 5 ASP CG :(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 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 46:sc= 0.22 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 8.460 9.255 -0.828 1.00 0.00 C HETATM 2 O ACE A 1 8.668 8.252 -1.514 1.00 0.00 O HETATM 3 CH3 ACE A 1 9.519 10.347 -0.708 1.00 0.00 C HETATM 0 H1 ACE A 1 9.115 11.288 -1.080 1.00 0.00 H new HETATM 0 H2 ACE A 1 9.806 10.463 0.337 1.00 0.00 H new HETATM 0 H3 ACE A 1 10.394 10.071 -1.296 1.00 0.00 H new ATOM 7 N ILE A 2 7.322 9.483 -0.153 1.00 0.00 N ATOM 8 CA ILE A 2 6.168 8.536 -0.152 1.00 0.00 C ATOM 9 C ILE A 2 5.372 8.753 -1.480 1.00 0.00 C ATOM 10 O ILE A 2 4.794 9.821 -1.707 1.00 0.00 O ATOM 11 CB ILE A 2 5.275 8.641 1.140 1.00 0.00 C ATOM 12 CG1 ILE A 2 6.048 8.561 2.495 1.00 0.00 C ATOM 13 CG2 ILE A 2 4.109 7.617 1.153 1.00 0.00 C ATOM 14 CD1 ILE A 2 6.879 7.290 2.753 1.00 0.00 C ATOM 0 H ILE A 2 7.165 10.320 0.408 1.00 0.00 H new ATOM 0 HA ILE A 2 6.538 7.511 -0.116 1.00 0.00 H new ATOM 0 HB ILE A 2 4.871 9.651 1.069 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.716 9.420 2.555 1.00 0.00 H new ATOM 0 HG13 ILE A 2 5.325 8.663 3.304 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.529 7.738 2.068 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.465 7.788 0.290 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.513 6.605 1.110 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.363 7.363 3.727 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.225 6.418 2.738 1.00 0.00 H new ATOM 0 HD13 ILE A 2 7.638 7.188 1.977 1.00 0.00 H new ATOM 26 N TRP A 3 5.331 7.712 -2.326 1.00 0.00 N ATOM 27 CA TRP A 3 4.651 7.763 -3.659 1.00 0.00 C ATOM 28 C TRP A 3 3.117 7.450 -3.723 1.00 0.00 C ATOM 29 O TRP A 3 2.557 7.420 -4.824 1.00 0.00 O ATOM 30 CB TRP A 3 5.444 6.834 -4.629 1.00 0.00 C ATOM 31 CG TRP A 3 6.943 7.144 -4.805 1.00 0.00 C ATOM 32 CD1 TRP A 3 7.481 8.392 -5.172 1.00 0.00 C ATOM 33 CD2 TRP A 3 8.033 6.330 -4.551 1.00 0.00 C ATOM 34 NE1 TRP A 3 8.888 8.377 -5.180 1.00 0.00 N ATOM 35 CE2 TRP A 3 9.208 7.086 -4.791 1.00 0.00 C ATOM 36 CE3 TRP A 3 8.121 4.987 -4.101 1.00 0.00 C ATOM 37 CZ2 TRP A 3 10.481 6.497 -4.606 1.00 0.00 C ATOM 38 CZ3 TRP A 3 9.389 4.427 -3.928 1.00 0.00 C ATOM 39 CH2 TRP A 3 10.550 5.168 -4.184 1.00 0.00 C ATOM 0 H TRP A 3 5.761 6.810 -2.121 1.00 0.00 H new ATOM 0 HA TRP A 3 4.672 8.814 -3.947 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.347 5.808 -4.274 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.969 6.879 -5.609 1.00 0.00 H new ATOM 0 HD1 TRP A 3 6.885 9.258 -5.418 1.00 0.00 H new ATOM 0 HE1 TRP A 3 9.524 9.139 -5.417 1.00 0.00 H new ATOM 0 HE3 TRP A 3 7.230 4.412 -3.897 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 11.382 7.064 -4.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 9.476 3.405 -3.591 1.00 0.00 H new ATOM 0 HH2 TRP A 3 11.516 4.703 -4.053 1.00 0.00 H new ATOM 50 N GLY A 4 2.436 7.253 -2.580 1.00 0.00 N ATOM 51 CA GLY A 4 0.982 6.943 -2.537 1.00 0.00 C ATOM 52 C GLY A 4 0.755 5.436 -2.324 1.00 0.00 C ATOM 53 O GLY A 4 0.895 4.657 -3.271 1.00 0.00 O ATOM 0 H GLY A 4 2.870 7.302 -1.658 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.509 7.505 -1.732 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.510 7.259 -3.467 1.00 0.00 H new ATOM 57 N ASP A 5 0.406 5.040 -1.087 1.00 0.00 N ATOM 58 CA ASP A 5 0.176 3.612 -0.728 1.00 0.00 C ATOM 59 C ASP A 5 -1.159 3.473 0.056 1.00 0.00 C ATOM 60 O ASP A 5 -1.387 4.161 1.056 1.00 0.00 O ATOM 61 CB ASP A 5 1.361 3.054 0.113 1.00 0.00 C ATOM 62 CG ASP A 5 2.685 2.862 -0.653 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.911 1.801 -1.240 1.00 0.00 O ATOM 0 H ASP A 5 0.274 5.686 -0.309 1.00 0.00 H new ATOM 0 HA ASP A 5 0.111 3.029 -1.647 1.00 0.00 H new ATOM 0 HB2 ASP A 5 1.540 3.729 0.950 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.064 2.094 0.536 1.00 0.00 H new ATOM 68 N SER A 6 -2.028 2.560 -0.416 1.00 0.00 N ATOM 69 CA SER A 6 -3.343 2.267 0.198 1.00 0.00 C ATOM 70 C SER A 6 -3.436 0.724 0.344 1.00 0.00 C ATOM 71 O SER A 6 -3.663 0.004 -0.636 1.00 0.00 O ATOM 72 CB SER A 6 -4.497 2.860 -0.641 1.00 0.00 C ATOM 73 OG SER A 6 -4.451 4.283 -0.636 1.00 0.00 O ATOM 0 H SER A 6 -1.837 1.996 -1.245 1.00 0.00 H new ATOM 0 HA SER A 6 -3.435 2.735 1.178 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.432 2.494 -1.666 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.453 2.522 -0.242 1.00 0.00 H new ATOM 0 HG SER A 6 -5.190 4.636 -1.175 1.00 0.00 H new ATOM 79 N GLY A 7 -3.244 0.232 1.580 1.00 0.00 N ATOM 80 CA GLY A 7 -3.266 -1.220 1.886 1.00 0.00 C ATOM 81 C GLY A 7 -1.835 -1.705 2.170 1.00 0.00 C ATOM 82 O GLY A 7 -1.426 -1.774 3.333 1.00 0.00 O ATOM 0 H GLY A 7 -3.070 0.821 2.395 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.904 -1.411 2.749 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.689 -1.773 1.047 1.00 0.00 H new ATOM 86 N LYS A 8 -1.082 -2.024 1.100 1.00 0.00 N ATOM 87 CA LYS A 8 0.325 -2.476 1.202 1.00 0.00 C ATOM 88 C LYS A 8 1.236 -1.214 1.291 1.00 0.00 C ATOM 89 O LYS A 8 1.371 -0.465 0.319 1.00 0.00 O ATOM 90 CB LYS A 8 0.666 -3.402 0.003 1.00 0.00 C ATOM 91 CG LYS A 8 2.001 -4.164 0.157 1.00 0.00 C ATOM 92 CD LYS A 8 2.318 -5.072 -1.051 1.00 0.00 C ATOM 93 CE LYS A 8 3.616 -5.893 -0.922 1.00 0.00 C ATOM 94 NZ LYS A 8 3.500 -7.003 0.049 1.00 0.00 N ATOM 0 H LYS A 8 -1.428 -1.977 0.142 1.00 0.00 H new ATOM 0 HA LYS A 8 0.492 -3.070 2.100 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.140 -4.124 -0.126 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.705 -2.802 -0.906 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.810 -3.446 0.287 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.965 -4.771 1.062 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.484 -5.758 -1.200 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.384 -4.452 -1.945 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.883 -6.297 -1.898 1.00 0.00 H new ATOM 0 HE3 LYS A 8 4.429 -5.233 -0.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.401 -7.520 0.095 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.273 -6.620 0.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.744 -7.651 -0.253 1.00 0.00 H new ATOM 108 N LEU A 9 1.848 -0.999 2.468 1.00 0.00 N ATOM 109 CA LEU A 9 2.724 0.170 2.731 1.00 0.00 C ATOM 110 C LEU A 9 4.200 -0.187 2.399 1.00 0.00 C ATOM 111 O LEU A 9 4.958 -0.678 3.242 1.00 0.00 O ATOM 112 CB LEU A 9 2.539 0.667 4.197 1.00 0.00 C ATOM 113 CG LEU A 9 1.119 1.125 4.647 1.00 0.00 C ATOM 114 CD1 LEU A 9 1.121 1.483 6.145 1.00 0.00 C ATOM 115 CD2 LEU A 9 0.561 2.307 3.829 1.00 0.00 C ATOM 0 H LEU A 9 1.754 -1.626 3.267 1.00 0.00 H new ATOM 0 HA LEU A 9 2.439 0.997 2.080 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.856 -0.136 4.863 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.223 1.501 4.354 1.00 0.00 H new ATOM 0 HG LEU A 9 0.458 0.278 4.463 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.122 1.801 6.444 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.413 0.609 6.727 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.829 2.292 6.325 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -0.430 2.570 4.199 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.226 3.165 3.930 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.492 2.023 2.779 1.00 0.00 H new ATOM 127 N ILE A 10 4.569 0.050 1.131 1.00 0.00 N ATOM 128 CA ILE A 10 5.942 -0.209 0.610 1.00 0.00 C ATOM 129 C ILE A 10 6.306 0.947 -0.376 1.00 0.00 C ATOM 130 O ILE A 10 6.199 0.805 -1.597 1.00 0.00 O ATOM 131 CB ILE A 10 6.123 -1.696 0.109 1.00 0.00 C ATOM 132 CG1 ILE A 10 7.605 -2.171 0.064 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.360 -2.123 -1.173 1.00 0.00 C ATOM 134 CD1 ILE A 10 8.520 -1.539 -0.998 1.00 0.00 C ATOM 0 H ILE A 10 3.932 0.427 0.429 1.00 0.00 H new ATOM 0 HA ILE A 10 6.695 -0.172 1.397 1.00 0.00 H new ATOM 0 HB ILE A 10 5.610 -2.232 0.907 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.048 -1.986 1.043 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.608 -3.250 -0.088 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.579 -3.167 -1.396 1.00 0.00 H new ATOM 0 HG22 ILE A 10 4.288 -2.003 -1.015 1.00 0.00 H new ATOM 0 HG23 ILE A 10 5.676 -1.499 -2.009 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.521 -1.962 -0.914 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.121 -1.745 -1.991 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.567 -0.461 -0.843 1.00 0.00 H new HETATM 146 N DAB A 11 6.735 2.102 0.176 1.00 0.00 N HETATM 147 CA DAB A 11 7.131 3.294 -0.623 1.00 0.00 C HETATM 148 C DAB A 11 8.433 3.883 0.017 1.00 0.00 C HETATM 149 O DAB A 11 8.335 4.783 0.860 1.00 0.00 O HETATM 150 CB DAB A 11 5.994 4.356 -0.676 1.00 0.00 C HETATM 151 CG DAB A 11 4.734 3.978 -1.492 1.00 0.00 C HETATM 152 ND DAB A 11 3.525 3.906 -0.644 1.00 0.00 N HETATM 0 HG3 DAB A 11 4.580 4.713 -2.282 1.00 0.00 H new HETATM 0 HG2 DAB A 11 4.893 3.016 -1.979 1.00 0.00 H new HETATM 0 HD1 DAB A 11 3.591 4.096 0.356 1.00 0.00 H new HETATM 0 HB3 DAB A 11 5.685 4.577 0.346 1.00 0.00 H new HETATM 0 HB2 DAB A 11 6.406 5.276 -1.090 1.00 0.00 H new HETATM 0 HA DAB A 11 7.318 3.002 -1.656 1.00 0.00 H new HETATM 0 H DAB A 11 7.295 1.817 0.979 1.00 0.00 H new ATOM 160 N THR A 12 9.648 3.393 -0.347 1.00 0.00 N ATOM 161 CA THR A 12 10.933 3.938 0.221 1.00 0.00 C ATOM 162 C THR A 12 11.110 5.472 -0.058 1.00 0.00 C ATOM 163 O THR A 12 10.807 5.950 -1.156 1.00 0.00 O ATOM 164 CB THR A 12 12.223 3.123 -0.155 1.00 0.00 C ATOM 165 OG1 THR A 12 13.289 3.536 0.695 1.00 0.00 O ATOM 166 CG2 THR A 12 12.751 3.237 -1.603 1.00 0.00 C ATOM 0 H THR A 12 9.775 2.635 -1.018 1.00 0.00 H new ATOM 0 HA THR A 12 10.823 3.806 1.297 1.00 0.00 H new ATOM 0 HB THR A 12 11.907 2.087 -0.036 1.00 0.00 H new ATOM 0 HG1 THR A 12 14.100 3.033 0.471 1.00 0.00 H new ATOM 0 HG21 THR A 12 13.644 2.622 -1.714 1.00 0.00 H new ATOM 0 HG22 THR A 12 11.985 2.894 -2.298 1.00 0.00 H new ATOM 0 HG23 THR A 12 12.998 4.276 -1.820 1.00 0.00 H new ATOM 174 N THR A 13 11.609 6.227 0.938 1.00 0.00 N ATOM 175 CA THR A 13 11.816 7.697 0.812 1.00 0.00 C ATOM 176 C THR A 13 13.074 8.018 -0.054 1.00 0.00 C ATOM 177 O THR A 13 14.211 7.934 0.422 1.00 0.00 O ATOM 178 CB THR A 13 11.865 8.406 2.200 1.00 0.00 C ATOM 179 OG1 THR A 13 12.893 7.859 3.024 1.00 0.00 O ATOM 180 CG2 THR A 13 10.542 8.370 2.985 1.00 0.00 C ATOM 0 H THR A 13 11.880 5.849 1.846 1.00 0.00 H new ATOM 0 HA THR A 13 10.949 8.102 0.291 1.00 0.00 H new ATOM 0 HB THR A 13 12.072 9.449 1.961 1.00 0.00 H new ATOM 0 HG1 THR A 13 13.719 7.773 2.503 1.00 0.00 H new ATOM 0 HG21 THR A 13 10.669 8.886 3.936 1.00 0.00 H new ATOM 0 HG22 THR A 13 9.762 8.864 2.406 1.00 0.00 H new ATOM 0 HG23 THR A 13 10.257 7.334 3.170 1.00 0.00 H new ATOM 188 N ALA A 14 12.838 8.369 -1.332 1.00 0.00 N ATOM 189 CA ALA A 14 13.911 8.700 -2.299 1.00 0.00 C ATOM 190 C ALA A 14 13.432 9.828 -3.239 1.00 0.00 C ATOM 191 O ALA A 14 13.967 10.935 -3.281 1.00 0.00 O ATOM 192 CB ALA A 14 14.352 7.437 -3.067 1.00 0.00 C ATOM 193 OXT ALA A 14 12.357 9.471 -4.016 1.00 0.00 O ATOM 0 H ALA A 14 11.900 8.432 -1.727 1.00 0.00 H new ATOM 0 HA ALA A 14 14.789 9.066 -1.766 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.140 7.697 -3.773 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.727 6.695 -2.362 1.00 0.00 H new ATOM 0 HB3 ALA A 14 13.501 7.025 -3.609 1.00 0.00 H new TER 200 ALA A 14