USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, 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 Single : A 6 SER OG : rot 41:sc= 0.162 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 49:sc= 0.275 USER MOD Single : A 13 THR OG1 : rot 40:sc= 0.308 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -8.199 -2.403 3.476 1.00 0.00 C HETATM 2 O ACE A 1 -9.297 -2.348 2.919 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.957 -3.386 4.616 1.00 0.00 C HETATM 0 H1 ACE A 1 -7.149 -4.066 4.345 1.00 0.00 H new HETATM 0 H2 ACE A 1 -7.683 -2.838 5.517 1.00 0.00 H new HETATM 0 H3 ACE A 1 -8.866 -3.958 4.802 1.00 0.00 H new ATOM 7 N ILE A 2 -7.150 -1.638 3.144 1.00 0.00 N ATOM 8 CA ILE A 2 -7.188 -0.619 2.053 1.00 0.00 C ATOM 9 C ILE A 2 -6.683 -1.265 0.722 1.00 0.00 C ATOM 10 O ILE A 2 -5.483 -1.444 0.503 1.00 0.00 O ATOM 11 CB ILE A 2 -6.465 0.731 2.433 1.00 0.00 C ATOM 12 CG1 ILE A 2 -5.154 0.684 3.280 1.00 0.00 C ATOM 13 CG2 ILE A 2 -7.446 1.695 3.146 1.00 0.00 C ATOM 14 CD1 ILE A 2 -3.990 -0.124 2.697 1.00 0.00 C ATOM 0 H ILE A 2 -6.247 -1.698 3.615 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.222 -0.311 1.899 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.140 1.071 1.450 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.813 1.707 3.438 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.396 0.274 4.260 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -6.928 2.620 3.400 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.283 1.918 2.484 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.819 1.227 4.057 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.139 -0.079 3.377 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -4.297 -1.162 2.567 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.705 0.294 1.731 1.00 0.00 H new ATOM 26 N TRP A 3 -7.626 -1.612 -0.172 1.00 0.00 N ATOM 27 CA TRP A 3 -7.315 -2.250 -1.481 1.00 0.00 C ATOM 28 C TRP A 3 -7.057 -1.164 -2.559 1.00 0.00 C ATOM 29 O TRP A 3 -7.945 -0.385 -2.920 1.00 0.00 O ATOM 30 CB TRP A 3 -8.448 -3.210 -1.936 1.00 0.00 C ATOM 31 CG TRP A 3 -8.525 -4.543 -1.175 1.00 0.00 C ATOM 32 CD1 TRP A 3 -8.932 -4.693 0.163 1.00 0.00 C ATOM 33 CD2 TRP A 3 -8.219 -5.820 -1.614 1.00 0.00 C ATOM 34 NE1 TRP A 3 -8.887 -6.035 0.583 1.00 0.00 N ATOM 35 CE2 TRP A 3 -8.445 -6.718 -0.538 1.00 0.00 C ATOM 36 CE3 TRP A 3 -7.752 -6.301 -2.864 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -8.208 -8.102 -0.708 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -7.531 -7.672 -3.009 1.00 0.00 C ATOM 39 CH2 TRP A 3 -7.756 -8.559 -1.948 1.00 0.00 C ATOM 0 H TRP A 3 -8.623 -1.463 -0.017 1.00 0.00 H new ATOM 0 HA TRP A 3 -6.412 -2.847 -1.354 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -9.403 -2.695 -1.830 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -8.317 -3.423 -2.997 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -9.243 -3.874 0.794 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -9.124 -6.416 1.499 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -7.572 -5.622 -3.685 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -8.373 -8.792 0.106 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -7.180 -8.056 -3.956 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -7.577 -9.614 -2.091 1.00 0.00 H new ATOM 50 N GLY A 4 -5.816 -1.152 -3.055 1.00 0.00 N ATOM 51 CA GLY A 4 -5.367 -0.200 -4.095 1.00 0.00 C ATOM 52 C GLY A 4 -3.879 0.158 -3.931 1.00 0.00 C ATOM 53 O GLY A 4 -3.024 -0.733 -3.882 1.00 0.00 O ATOM 0 H GLY A 4 -5.088 -1.799 -2.752 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.531 -0.634 -5.081 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.968 0.708 -4.042 1.00 0.00 H new HETATM 57 N SET A 5 -3.585 1.469 -3.878 1.00 0.00 N HETATM 58 CA SET A 5 -2.197 1.980 -3.714 1.00 0.00 C HETATM 59 CB SET A 5 -2.224 3.066 -2.603 1.00 0.00 C HETATM 60 OG SET A 5 -2.493 4.242 -2.872 1.00 0.00 O HETATM 61 NT SET A 5 -0.137 2.422 -5.086 1.00 0.00 N HETATM 62 C SET A 5 -1.621 2.466 -5.080 1.00 0.00 C HETATM 0 HA SET A 5 -1.513 1.194 -3.395 1.00 0.00 H new HETATM 0 H SET A 5 0.477 3.201 -4.848 1.00 0.00 H new HETATM 0 H SET A 5 -4.338 1.845 -3.302 1.00 0.00 H new ATOM 68 N SER A 6 -1.965 2.651 -1.347 1.00 0.00 N ATOM 69 CA SER A 6 -1.970 3.561 -0.172 1.00 0.00 C ATOM 70 C SER A 6 -1.206 2.859 0.981 1.00 0.00 C ATOM 71 O SER A 6 -1.708 1.895 1.570 1.00 0.00 O ATOM 72 CB SER A 6 -3.404 3.975 0.258 1.00 0.00 C ATOM 73 OG SER A 6 -4.224 2.851 0.573 1.00 0.00 O ATOM 0 HA SER A 6 -1.471 4.493 -0.440 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.345 4.632 1.126 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.870 4.547 -0.544 1.00 0.00 H new ATOM 0 HG SER A 6 -3.698 2.193 1.074 1.00 0.00 H new ATOM 79 N GLY A 7 0.001 3.347 1.299 1.00 0.00 N ATOM 80 CA GLY A 7 0.825 2.761 2.376 1.00 0.00 C ATOM 81 C GLY A 7 1.940 3.727 2.791 1.00 0.00 C ATOM 82 O GLY A 7 1.716 4.589 3.645 1.00 0.00 O ATOM 0 H GLY A 7 0.431 4.144 0.830 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.197 2.531 3.237 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.259 1.820 2.038 1.00 0.00 H new ATOM 86 N LYS A 8 3.137 3.562 2.200 1.00 0.00 N ATOM 87 CA LYS A 8 4.305 4.437 2.506 1.00 0.00 C ATOM 88 C LYS A 8 5.267 4.438 1.276 1.00 0.00 C ATOM 89 O LYS A 8 5.073 5.263 0.378 1.00 0.00 O ATOM 90 CB LYS A 8 4.925 4.104 3.903 1.00 0.00 C ATOM 91 CG LYS A 8 5.821 5.221 4.479 1.00 0.00 C ATOM 92 CD LYS A 8 6.505 4.822 5.802 1.00 0.00 C ATOM 93 CE LYS A 8 7.406 5.939 6.357 1.00 0.00 C ATOM 94 NZ LYS A 8 8.045 5.526 7.624 1.00 0.00 N ATOM 0 H LYS A 8 3.330 2.837 1.509 1.00 0.00 H new ATOM 0 HA LYS A 8 4.007 5.477 2.636 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.118 3.901 4.607 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.512 3.189 3.819 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.584 5.481 3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.218 6.114 4.643 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.743 4.573 6.541 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.101 3.923 5.643 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.173 6.190 5.624 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.815 6.840 6.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 8.647 6.297 7.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.311 5.310 8.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 8.627 4.680 7.460 1.00 0.00 H new ATOM 108 N LEU A 9 6.278 3.544 1.215 1.00 0.00 N ATOM 109 CA LEU A 9 7.238 3.465 0.068 1.00 0.00 C ATOM 110 C LEU A 9 6.796 2.519 -1.099 1.00 0.00 C ATOM 111 O LEU A 9 7.246 2.753 -2.224 1.00 0.00 O ATOM 112 CB LEU A 9 8.678 3.097 0.563 1.00 0.00 C ATOM 113 CG LEU A 9 9.590 4.209 1.144 1.00 0.00 C ATOM 114 CD1 LEU A 9 10.034 5.241 0.089 1.00 0.00 C ATOM 115 CD2 LEU A 9 9.044 4.913 2.397 1.00 0.00 C ATOM 0 H LEU A 9 6.459 2.858 1.948 1.00 0.00 H new ATOM 0 HA LEU A 9 7.243 4.467 -0.361 1.00 0.00 H new ATOM 0 HB2 LEU A 9 8.574 2.326 1.327 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.207 2.645 -0.276 1.00 0.00 H new ATOM 0 HG LEU A 9 10.471 3.657 1.472 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.669 5.992 0.559 1.00 0.00 H new ATOM 0 HD12 LEU A 9 10.591 4.737 -0.701 1.00 0.00 H new ATOM 0 HD13 LEU A 9 9.156 5.725 -0.339 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.753 5.673 2.726 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.090 5.385 2.163 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.901 4.181 3.192 1.00 0.00 H new ATOM 127 N ILE A 10 5.966 1.474 -0.868 1.00 0.00 N ATOM 128 CA ILE A 10 5.514 0.530 -1.934 1.00 0.00 C ATOM 129 C ILE A 10 3.971 0.640 -2.140 1.00 0.00 C ATOM 130 O ILE A 10 3.198 0.810 -1.188 1.00 0.00 O ATOM 131 CB ILE A 10 5.971 -0.952 -1.678 1.00 0.00 C ATOM 132 CG1 ILE A 10 5.460 -1.589 -0.350 1.00 0.00 C ATOM 133 CG2 ILE A 10 7.506 -1.110 -1.829 1.00 0.00 C ATOM 134 CD1 ILE A 10 5.450 -3.125 -0.341 1.00 0.00 C ATOM 0 H ILE A 10 5.589 1.257 0.055 1.00 0.00 H new ATOM 0 HA ILE A 10 6.006 0.829 -2.860 1.00 0.00 H new ATOM 0 HB ILE A 10 5.478 -1.526 -2.463 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.086 -1.238 0.471 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.449 -1.231 -0.156 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.785 -2.148 -1.645 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.803 -0.828 -2.839 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.011 -0.465 -1.109 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.080 -3.481 0.621 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.800 -3.489 -1.137 1.00 0.00 H new ATOM 0 HD13 ILE A 10 6.462 -3.496 -0.501 1.00 0.00 H new ATOM 146 N ASP A 11 3.538 0.508 -3.406 1.00 0.00 N ATOM 147 CA ASP A 11 2.097 0.572 -3.780 1.00 0.00 C ATOM 148 C ASP A 11 1.280 -0.755 -3.591 1.00 0.00 C ATOM 149 O ASP A 11 0.060 -0.651 -3.455 1.00 0.00 O ATOM 150 CB ASP A 11 1.983 1.174 -5.213 1.00 0.00 C ATOM 151 CG ASP A 11 0.542 1.439 -5.701 1.00 0.00 C ATOM 152 OD1 ASP A 11 0.048 0.702 -6.558 1.00 0.00 O ATOM 0 H ASP A 11 4.162 0.355 -4.198 1.00 0.00 H new ATOM 0 HA ASP A 11 1.608 1.230 -3.062 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.538 2.112 -5.241 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.468 0.496 -5.915 1.00 0.00 H new ATOM 157 N THR A 12 1.877 -1.970 -3.573 1.00 0.00 N ATOM 158 CA THR A 12 1.122 -3.249 -3.397 1.00 0.00 C ATOM 159 C THR A 12 0.556 -3.363 -1.945 1.00 0.00 C ATOM 160 O THR A 12 1.279 -3.709 -1.005 1.00 0.00 O ATOM 161 CB THR A 12 1.981 -4.490 -3.791 1.00 0.00 C ATOM 162 OG1 THR A 12 3.173 -4.560 -3.012 1.00 0.00 O ATOM 163 CG2 THR A 12 2.371 -4.558 -5.278 1.00 0.00 C ATOM 0 H THR A 12 2.883 -2.099 -3.678 1.00 0.00 H new ATOM 0 HA THR A 12 0.274 -3.233 -4.081 1.00 0.00 H new ATOM 0 HB THR A 12 1.329 -5.340 -3.589 1.00 0.00 H new ATOM 0 HG1 THR A 12 2.951 -4.447 -2.064 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.966 -5.453 -5.457 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.469 -4.593 -5.889 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.954 -3.676 -5.542 1.00 0.00 H new ATOM 171 N THR A 13 -0.741 -3.038 -1.793 1.00 0.00 N ATOM 172 CA THR A 13 -1.450 -3.052 -0.487 1.00 0.00 C ATOM 173 C THR A 13 -2.881 -3.600 -0.747 1.00 0.00 C ATOM 174 O THR A 13 -3.732 -2.910 -1.321 1.00 0.00 O ATOM 175 CB THR A 13 -1.483 -1.649 0.202 1.00 0.00 C ATOM 176 OG1 THR A 13 -2.071 -0.659 -0.643 1.00 0.00 O ATOM 177 CG2 THR A 13 -0.112 -1.128 0.668 1.00 0.00 C ATOM 0 H THR A 13 -1.335 -2.756 -2.573 1.00 0.00 H new ATOM 0 HA THR A 13 -0.913 -3.692 0.213 1.00 0.00 H new ATOM 0 HB THR A 13 -2.092 -1.813 1.091 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.839 -1.045 -1.114 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.233 -0.150 1.133 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.315 -1.823 1.391 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.555 -1.041 -0.190 1.00 0.00 H new ATOM 185 N ALA A 14 -3.120 -4.854 -0.326 1.00 0.00 N ATOM 186 CA ALA A 14 -4.428 -5.534 -0.488 1.00 0.00 C ATOM 187 C ALA A 14 -5.164 -5.571 0.869 1.00 0.00 C ATOM 188 O ALA A 14 -5.133 -6.518 1.656 1.00 0.00 O ATOM 189 CB ALA A 14 -4.173 -6.933 -1.080 1.00 0.00 C ATOM 190 OXT ALA A 14 -5.860 -4.415 1.105 1.00 0.00 O ATOM 0 H ALA A 14 -2.416 -5.429 0.137 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.079 -4.994 -1.176 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.123 -7.452 -1.208 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.680 -6.834 -2.047 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.536 -7.503 -0.404 1.00 0.00 H new TER 197 ALA A 14