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 8:sc= 0.527 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 49:sc= 0.278 USER MOD Single : A 13 THR OG1 : rot 47:sc= 0.216 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 0.188 -7.837 -7.706 1.00 0.00 C HETATM 2 O ACE A 1 -0.246 -6.844 -7.118 1.00 0.00 O HETATM 3 CH3 ACE A 1 -0.044 -8.013 -9.203 1.00 0.00 C HETATM 0 H1 ACE A 1 0.916 -8.069 -9.716 1.00 0.00 H new HETATM 0 H2 ACE A 1 -0.603 -8.932 -9.379 1.00 0.00 H new HETATM 0 H3 ACE A 1 -0.611 -7.164 -9.586 1.00 0.00 H new ATOM 7 N ILE A 2 0.883 -8.818 -7.112 1.00 0.00 N ATOM 8 CA ILE A 2 1.206 -8.817 -5.654 1.00 0.00 C ATOM 9 C ILE A 2 2.614 -8.165 -5.470 1.00 0.00 C ATOM 10 O ILE A 2 3.592 -8.529 -6.135 1.00 0.00 O ATOM 11 CB ILE A 2 1.130 -10.248 -5.009 1.00 0.00 C ATOM 12 CG1 ILE A 2 -0.135 -11.096 -5.354 1.00 0.00 C ATOM 13 CG2 ILE A 2 1.334 -10.236 -3.471 1.00 0.00 C ATOM 14 CD1 ILE A 2 -1.500 -10.499 -4.963 1.00 0.00 C ATOM 0 H ILE A 2 1.240 -9.633 -7.612 1.00 0.00 H new ATOM 0 HA ILE A 2 0.454 -8.233 -5.124 1.00 0.00 H new ATOM 0 HB ILE A 2 1.971 -10.749 -5.489 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.139 -11.278 -6.429 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.037 -12.066 -4.867 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.270 -11.254 -3.088 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.315 -9.821 -3.237 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.561 -9.624 -3.006 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.295 -11.185 -5.257 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.534 -10.345 -3.884 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.638 -9.544 -5.470 1.00 0.00 H new ATOM 26 N TRP A 3 2.685 -7.206 -4.538 1.00 0.00 N ATOM 27 CA TRP A 3 3.936 -6.464 -4.205 1.00 0.00 C ATOM 28 C TRP A 3 3.959 -6.036 -2.698 1.00 0.00 C ATOM 29 O TRP A 3 3.008 -6.267 -1.939 1.00 0.00 O ATOM 30 CB TRP A 3 4.214 -5.330 -5.245 1.00 0.00 C ATOM 31 CG TRP A 3 3.264 -4.121 -5.276 1.00 0.00 C ATOM 32 CD1 TRP A 3 2.022 -4.064 -5.944 1.00 0.00 C ATOM 33 CD2 TRP A 3 3.468 -2.850 -4.764 1.00 0.00 C ATOM 34 NE1 TRP A 3 1.435 -2.789 -5.849 1.00 0.00 N ATOM 35 CE2 TRP A 3 2.351 -2.050 -5.119 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.554 -2.284 -4.048 1.00 0.00 C ATOM 37 CZ2 TRP A 3 2.316 -0.682 -4.763 1.00 0.00 C ATOM 38 CZ3 TRP A 3 4.489 -0.936 -3.694 1.00 0.00 C ATOM 39 CH2 TRP A 3 3.389 -0.147 -4.048 1.00 0.00 C ATOM 0 H TRP A 3 1.880 -6.912 -3.984 1.00 0.00 H new ATOM 0 HA TRP A 3 4.794 -7.129 -4.303 1.00 0.00 H new ATOM 0 HB2 TRP A 3 5.222 -4.956 -5.068 1.00 0.00 H new ATOM 0 HB3 TRP A 3 4.211 -5.781 -6.237 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.576 -4.898 -6.465 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.541 -2.480 -6.230 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.412 -2.883 -3.783 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.475 -0.063 -5.039 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 5.302 -0.494 -3.137 1.00 0.00 H new ATOM 0 HH2 TRP A 3 3.370 0.895 -3.763 1.00 0.00 H new ATOM 50 N GLY A 4 5.073 -5.414 -2.261 1.00 0.00 N ATOM 51 CA GLY A 4 5.259 -4.956 -0.861 1.00 0.00 C ATOM 52 C GLY A 4 4.266 -3.888 -0.356 1.00 0.00 C ATOM 53 O GLY A 4 4.233 -2.767 -0.871 1.00 0.00 O ATOM 0 H GLY A 4 5.870 -5.213 -2.865 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.192 -5.824 -0.205 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.269 -4.559 -0.762 1.00 0.00 H new HETATM 57 N SET A 5 3.486 -4.250 0.677 1.00 0.00 N HETATM 58 CA SET A 5 2.476 -3.346 1.287 1.00 0.00 C HETATM 59 CB SET A 5 3.187 -2.377 2.280 1.00 0.00 C HETATM 60 OG SET A 5 3.648 -2.799 3.346 1.00 0.00 O HETATM 61 NT SET A 5 0.124 -3.462 2.191 1.00 0.00 N HETATM 62 C SET A 5 1.374 -4.221 1.954 1.00 0.00 C HETATM 0 HA SET A 5 1.988 -2.720 0.540 1.00 0.00 H new HETATM 0 H SET A 5 -0.129 -2.931 3.025 1.00 0.00 H new ATOM 68 N SER A 6 3.300 -1.091 1.899 1.00 0.00 N ATOM 69 CA SER A 6 3.982 -0.056 2.718 1.00 0.00 C ATOM 70 C SER A 6 3.460 1.341 2.289 1.00 0.00 C ATOM 71 O SER A 6 3.432 1.681 1.100 1.00 0.00 O ATOM 72 CB SER A 6 5.522 -0.108 2.541 1.00 0.00 C ATOM 73 OG SER A 6 6.072 -1.279 3.135 1.00 0.00 O ATOM 0 HA SER A 6 3.762 -0.246 3.769 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.769 -0.086 1.480 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.972 0.777 2.992 1.00 0.00 H new ATOM 0 HG SER A 6 5.346 -1.874 3.418 1.00 0.00 H new ATOM 79 N GLY A 7 3.073 2.150 3.282 1.00 0.00 N ATOM 80 CA GLY A 7 2.562 3.512 3.034 1.00 0.00 C ATOM 81 C GLY A 7 2.122 4.160 4.350 1.00 0.00 C ATOM 82 O GLY A 7 2.952 4.724 5.069 1.00 0.00 O ATOM 0 H GLY A 7 3.102 1.889 4.268 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.336 4.118 2.563 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.722 3.472 2.341 1.00 0.00 H new ATOM 86 N LYS A 8 0.812 4.084 4.641 1.00 0.00 N ATOM 87 CA LYS A 8 0.225 4.657 5.888 1.00 0.00 C ATOM 88 C LYS A 8 -1.167 3.991 6.099 1.00 0.00 C ATOM 89 O LYS A 8 -1.234 2.935 6.736 1.00 0.00 O ATOM 90 CB LYS A 8 0.267 6.224 5.918 1.00 0.00 C ATOM 91 CG LYS A 8 -0.188 6.906 7.230 1.00 0.00 C ATOM 92 CD LYS A 8 0.750 6.672 8.437 1.00 0.00 C ATOM 93 CE LYS A 8 0.345 7.413 9.727 1.00 0.00 C ATOM 94 NZ LYS A 8 -0.864 6.841 10.361 1.00 0.00 N ATOM 0 H LYS A 8 0.129 3.632 4.034 1.00 0.00 H new ATOM 0 HA LYS A 8 0.832 4.416 6.761 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.288 6.541 5.706 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.358 6.597 5.106 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.273 7.979 7.056 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.184 6.544 7.485 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.789 5.603 8.646 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.758 6.980 8.160 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.172 7.378 10.436 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.167 8.463 9.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.091 7.377 11.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.663 6.897 9.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.689 5.846 10.608 1.00 0.00 H new ATOM 108 N LEU A 9 -2.263 4.588 5.583 1.00 0.00 N ATOM 109 CA LEU A 9 -3.639 4.024 5.706 1.00 0.00 C ATOM 110 C LEU A 9 -3.954 2.947 4.611 1.00 0.00 C ATOM 111 O LEU A 9 -4.598 1.950 4.949 1.00 0.00 O ATOM 112 CB LEU A 9 -4.667 5.195 5.812 1.00 0.00 C ATOM 113 CG LEU A 9 -6.165 4.819 5.994 1.00 0.00 C ATOM 114 CD1 LEU A 9 -6.450 4.085 7.321 1.00 0.00 C ATOM 115 CD2 LEU A 9 -7.055 6.073 5.893 1.00 0.00 C ATOM 0 H LEU A 9 -2.227 5.470 5.071 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.721 3.452 6.630 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -4.374 5.825 6.651 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.579 5.802 4.911 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.405 4.128 5.186 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.513 3.851 7.386 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.872 3.162 7.357 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.167 4.723 8.158 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.099 5.789 6.023 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.773 6.783 6.670 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.923 6.535 4.914 1.00 0.00 H new ATOM 127 N ILE A 10 -3.538 3.129 3.334 1.00 0.00 N ATOM 128 CA ILE A 10 -3.773 2.144 2.239 1.00 0.00 C ATOM 129 C ILE A 10 -2.446 1.364 1.964 1.00 0.00 C ATOM 130 O ILE A 10 -1.332 1.889 2.092 1.00 0.00 O ATOM 131 CB ILE A 10 -4.432 2.789 0.963 1.00 0.00 C ATOM 132 CG1 ILE A 10 -3.809 4.091 0.370 1.00 0.00 C ATOM 133 CG2 ILE A 10 -5.943 3.036 1.201 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.393 3.969 -0.207 1.00 0.00 C ATOM 0 H ILE A 10 -3.031 3.960 3.030 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.520 1.418 2.560 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.228 2.032 0.206 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.468 4.457 -0.417 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.795 4.850 1.152 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.384 3.482 0.309 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.437 2.088 1.415 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.072 3.711 2.047 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.071 4.938 -0.588 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.709 3.640 0.575 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.392 3.242 -1.019 1.00 0.00 H new ATOM 146 N ASP A 11 -2.584 0.083 1.581 1.00 0.00 N ATOM 147 CA ASP A 11 -1.429 -0.807 1.287 1.00 0.00 C ATOM 148 C ASP A 11 -0.727 -0.517 -0.081 1.00 0.00 C ATOM 149 O ASP A 11 0.480 -0.253 -0.089 1.00 0.00 O ATOM 150 CB ASP A 11 -1.905 -2.279 1.480 1.00 0.00 C ATOM 151 CG ASP A 11 -0.823 -3.348 1.248 1.00 0.00 C ATOM 152 OD1 ASP A 11 -0.830 -4.002 0.202 1.00 0.00 O ATOM 0 H ASP A 11 -3.490 -0.370 1.465 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.623 -0.603 1.991 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.293 -2.390 2.493 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.734 -2.469 0.799 1.00 0.00 H new ATOM 157 N THR A 12 -1.463 -0.581 -1.209 1.00 0.00 N ATOM 158 CA THR A 12 -0.900 -0.341 -2.566 1.00 0.00 C ATOM 159 C THR A 12 -0.742 1.182 -2.872 1.00 0.00 C ATOM 160 O THR A 12 -1.718 1.882 -3.157 1.00 0.00 O ATOM 161 CB THR A 12 -1.708 -1.144 -3.635 1.00 0.00 C ATOM 162 OG1 THR A 12 -1.095 -0.990 -4.910 1.00 0.00 O ATOM 163 CG2 THR A 12 -3.206 -0.817 -3.804 1.00 0.00 C ATOM 0 H THR A 12 -2.459 -0.799 -1.212 1.00 0.00 H new ATOM 0 HA THR A 12 0.119 -0.726 -2.606 1.00 0.00 H new ATOM 0 HB THR A 12 -1.680 -2.161 -3.243 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.134 -1.164 -4.834 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.632 -1.453 -4.580 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.726 -0.995 -2.863 1.00 0.00 H new ATOM 0 HG23 THR A 12 -3.320 0.229 -4.089 1.00 0.00 H new ATOM 171 N THR A 13 0.508 1.678 -2.803 1.00 0.00 N ATOM 172 CA THR A 13 0.843 3.104 -3.083 1.00 0.00 C ATOM 173 C THR A 13 1.330 3.219 -4.561 1.00 0.00 C ATOM 174 O THR A 13 2.533 3.238 -4.842 1.00 0.00 O ATOM 175 CB THR A 13 1.874 3.672 -2.058 1.00 0.00 C ATOM 176 OG1 THR A 13 3.066 2.890 -2.026 1.00 0.00 O ATOM 177 CG2 THR A 13 1.349 3.805 -0.620 1.00 0.00 C ATOM 0 H THR A 13 1.318 1.111 -2.553 1.00 0.00 H new ATOM 0 HA THR A 13 -0.047 3.721 -2.961 1.00 0.00 H new ATOM 0 HB THR A 13 2.077 4.678 -2.425 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.365 2.711 -2.942 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.135 4.207 0.019 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.491 4.477 -0.607 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.048 2.825 -0.251 1.00 0.00 H new ATOM 185 N ALA A 14 0.367 3.279 -5.501 1.00 0.00 N ATOM 186 CA ALA A 14 0.653 3.382 -6.953 1.00 0.00 C ATOM 187 C ALA A 14 -0.478 4.185 -7.627 1.00 0.00 C ATOM 188 O ALA A 14 -1.637 3.783 -7.744 1.00 0.00 O ATOM 189 CB ALA A 14 0.801 1.976 -7.571 1.00 0.00 C ATOM 190 OXT ALA A 14 -0.049 5.405 -8.080 1.00 0.00 O ATOM 0 H ALA A 14 -0.629 3.258 -5.281 1.00 0.00 H new ATOM 0 HA ALA A 14 1.596 3.904 -7.113 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.011 2.067 -8.637 1.00 0.00 H new ATOM 0 HB2 ALA A 14 1.621 1.449 -7.084 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.124 1.417 -7.430 1.00 0.00 H new TER 197 ALA A 14