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 20:sc= 0.845 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 29:sc= 0.0681 USER MOD Single : A 13 THR OG1 : rot -91:sc= 0.608 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -9.302 -4.791 -3.049 1.00 0.00 C HETATM 2 O ACE A 1 -8.096 -4.847 -3.296 1.00 0.00 O HETATM 3 CH3 ACE A 1 -10.111 -6.071 -2.862 1.00 0.00 C HETATM 0 H1 ACE A 1 -10.548 -6.083 -1.863 1.00 0.00 H new HETATM 0 H2 ACE A 1 -10.906 -6.111 -3.606 1.00 0.00 H new HETATM 0 H3 ACE A 1 -9.458 -6.935 -2.982 1.00 0.00 H new ATOM 7 N ILE A 2 -9.990 -3.646 -2.928 1.00 0.00 N ATOM 8 CA ILE A 2 -9.357 -2.299 -3.075 1.00 0.00 C ATOM 9 C ILE A 2 -8.666 -1.861 -1.747 1.00 0.00 C ATOM 10 O ILE A 2 -9.197 -2.069 -0.650 1.00 0.00 O ATOM 11 CB ILE A 2 -10.330 -1.208 -3.645 1.00 0.00 C ATOM 12 CG1 ILE A 2 -11.597 -0.931 -2.780 1.00 0.00 C ATOM 13 CG2 ILE A 2 -10.703 -1.490 -5.123 1.00 0.00 C ATOM 14 CD1 ILE A 2 -12.249 0.438 -3.025 1.00 0.00 C ATOM 0 H ILE A 2 -10.990 -3.612 -2.728 1.00 0.00 H new ATOM 0 HA ILE A 2 -8.580 -2.397 -3.834 1.00 0.00 H new ATOM 0 HB ILE A 2 -9.757 -0.282 -3.598 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -12.333 -1.710 -2.977 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -11.326 -1.007 -1.727 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -11.378 -0.713 -5.482 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -9.799 -1.495 -5.732 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -11.195 -2.460 -5.195 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -13.122 0.545 -2.382 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -11.533 1.228 -2.799 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -12.555 0.514 -4.068 1.00 0.00 H new ATOM 26 N TRP A 3 -7.480 -1.237 -1.874 1.00 0.00 N ATOM 27 CA TRP A 3 -6.670 -0.789 -0.706 1.00 0.00 C ATOM 28 C TRP A 3 -6.071 0.620 -0.968 1.00 0.00 C ATOM 29 O TRP A 3 -5.555 0.903 -2.057 1.00 0.00 O ATOM 30 CB TRP A 3 -5.526 -1.804 -0.402 1.00 0.00 C ATOM 31 CG TRP A 3 -5.945 -3.261 -0.131 1.00 0.00 C ATOM 32 CD1 TRP A 3 -6.823 -3.694 0.884 1.00 0.00 C ATOM 33 CD2 TRP A 3 -5.644 -4.395 -0.865 1.00 0.00 C ATOM 34 NE1 TRP A 3 -7.068 -5.077 0.814 1.00 0.00 N ATOM 35 CE2 TRP A 3 -6.330 -5.490 -0.282 1.00 0.00 C ATOM 36 CE3 TRP A 3 -4.869 -4.578 -2.039 1.00 0.00 C ATOM 37 CZ2 TRP A 3 -6.233 -6.779 -0.859 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -4.781 -5.859 -2.586 1.00 0.00 C ATOM 39 CH2 TRP A 3 -5.452 -6.943 -2.005 1.00 0.00 C ATOM 0 H TRP A 3 -7.052 -1.027 -2.776 1.00 0.00 H new ATOM 0 HA TRP A 3 -7.329 -0.738 0.161 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -4.835 -1.800 -1.245 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -4.973 -1.443 0.465 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -7.256 -3.041 1.627 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -7.653 -5.644 1.428 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -4.359 -3.745 -2.499 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -6.753 -7.619 -0.422 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -4.185 -6.017 -3.473 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -5.364 -7.923 -2.451 1.00 0.00 H new ATOM 50 N GLY A 4 -6.108 1.490 0.059 1.00 0.00 N ATOM 51 CA GLY A 4 -5.562 2.868 -0.035 1.00 0.00 C ATOM 52 C GLY A 4 -4.017 2.934 -0.039 1.00 0.00 C ATOM 53 O GLY A 4 -3.352 2.169 0.669 1.00 0.00 O ATOM 0 H GLY A 4 -6.511 1.267 0.969 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -5.938 3.335 -0.945 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.938 3.455 0.803 1.00 0.00 H new HETATM 57 N SET A 5 -3.458 3.874 -0.826 1.00 0.00 N HETATM 58 CA SET A 5 -1.984 4.040 -0.946 1.00 0.00 C HETATM 59 CB SET A 5 -1.424 4.928 0.203 1.00 0.00 C HETATM 60 OG SET A 5 -1.602 6.150 0.189 1.00 0.00 O HETATM 61 NT SET A 5 -0.281 4.043 -2.795 1.00 0.00 N HETATM 62 C SET A 5 -1.606 4.560 -2.369 1.00 0.00 C HETATM 0 HA SET A 5 -1.506 3.067 -0.832 1.00 0.00 H new HETATM 0 H SET A 5 0.585 4.572 -2.690 1.00 0.00 H new ATOM 68 N SER A 6 -0.772 4.300 1.203 1.00 0.00 N ATOM 69 CA SER A 6 -0.196 5.009 2.377 1.00 0.00 C ATOM 70 C SER A 6 0.815 4.053 3.064 1.00 0.00 C ATOM 71 O SER A 6 0.430 3.004 3.595 1.00 0.00 O ATOM 72 CB SER A 6 -1.278 5.445 3.402 1.00 0.00 C ATOM 73 OG SER A 6 -2.061 6.525 2.906 1.00 0.00 O ATOM 0 HA SER A 6 0.289 5.920 2.025 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.926 4.599 3.630 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.799 5.740 4.335 1.00 0.00 H new ATOM 0 HG SER A 6 -1.984 6.563 1.930 1.00 0.00 H new ATOM 79 N GLY A 7 2.106 4.420 3.061 1.00 0.00 N ATOM 80 CA GLY A 7 3.152 3.591 3.696 1.00 0.00 C ATOM 81 C GLY A 7 4.547 4.210 3.519 1.00 0.00 C ATOM 82 O GLY A 7 4.868 5.198 4.186 1.00 0.00 O ATOM 0 H GLY A 7 2.452 5.277 2.631 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.934 3.480 4.758 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.139 2.591 3.262 1.00 0.00 H new ATOM 86 N LYS A 8 5.374 3.609 2.645 1.00 0.00 N ATOM 87 CA LYS A 8 6.757 4.099 2.373 1.00 0.00 C ATOM 88 C LYS A 8 7.194 3.560 0.979 1.00 0.00 C ATOM 89 O LYS A 8 7.043 4.279 -0.013 1.00 0.00 O ATOM 90 CB LYS A 8 7.731 3.811 3.562 1.00 0.00 C ATOM 91 CG LYS A 8 9.123 4.469 3.428 1.00 0.00 C ATOM 92 CD LYS A 8 10.039 4.180 4.634 1.00 0.00 C ATOM 93 CE LYS A 8 11.422 4.840 4.495 1.00 0.00 C ATOM 94 NZ LYS A 8 12.271 4.545 5.668 1.00 0.00 N ATOM 0 H LYS A 8 5.117 2.780 2.109 1.00 0.00 H new ATOM 0 HA LYS A 8 6.787 5.187 2.313 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.268 4.157 4.486 1.00 0.00 H new ATOM 0 HB3 LYS A 8 7.861 2.733 3.655 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.604 4.110 2.518 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.001 5.547 3.320 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.559 4.538 5.545 1.00 0.00 H new ATOM 0 HD3 LYS A 8 10.163 3.102 4.742 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.910 4.481 3.589 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.305 5.918 4.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 13.198 5.002 5.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.813 4.909 6.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.400 3.517 5.753 1.00 0.00 H new ATOM 108 N LEU A 9 7.722 2.318 0.893 1.00 0.00 N ATOM 109 CA LEU A 9 8.161 1.704 -0.394 1.00 0.00 C ATOM 110 C LEU A 9 6.970 1.088 -1.203 1.00 0.00 C ATOM 111 O LEU A 9 6.913 1.332 -2.412 1.00 0.00 O ATOM 112 CB LEU A 9 9.397 0.783 -0.124 1.00 0.00 C ATOM 113 CG LEU A 9 10.153 0.113 -1.309 1.00 0.00 C ATOM 114 CD1 LEU A 9 9.434 -1.114 -1.902 1.00 0.00 C ATOM 115 CD2 LEU A 9 10.577 1.098 -2.415 1.00 0.00 C ATOM 0 H LEU A 9 7.858 1.713 1.703 1.00 0.00 H new ATOM 0 HA LEU A 9 8.515 2.467 -1.087 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.126 1.375 0.430 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.065 -0.016 0.540 1.00 0.00 H new ATOM 0 HG LEU A 9 11.068 -0.257 -0.847 1.00 0.00 H new ATOM 0 HD11 LEU A 9 10.026 -1.522 -2.722 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.313 -1.873 -1.129 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.454 -0.816 -2.275 1.00 0.00 H new ATOM 0 HD21 LEU A 9 11.098 0.556 -3.205 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.693 1.582 -2.829 1.00 0.00 H new ATOM 0 HD23 LEU A 9 11.241 1.853 -1.995 1.00 0.00 H new ATOM 127 N ILE A 10 6.043 0.309 -0.592 1.00 0.00 N ATOM 128 CA ILE A 10 4.877 -0.284 -1.310 1.00 0.00 C ATOM 129 C ILE A 10 3.605 0.580 -1.038 1.00 0.00 C ATOM 130 O ILE A 10 3.384 1.075 0.075 1.00 0.00 O ATOM 131 CB ILE A 10 4.637 -1.803 -0.986 1.00 0.00 C ATOM 132 CG1 ILE A 10 4.342 -2.140 0.508 1.00 0.00 C ATOM 133 CG2 ILE A 10 5.771 -2.695 -1.549 1.00 0.00 C ATOM 134 CD1 ILE A 10 3.562 -3.447 0.724 1.00 0.00 C ATOM 0 H ILE A 10 6.077 0.074 0.400 1.00 0.00 H new ATOM 0 HA ILE A 10 5.107 -0.264 -2.375 1.00 0.00 H new ATOM 0 HB ILE A 10 3.707 -2.036 -1.505 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.287 -2.202 1.047 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.778 -1.318 0.948 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.569 -3.738 -1.305 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.821 -2.579 -2.632 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.722 -2.397 -1.108 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.401 -3.603 1.791 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.599 -3.384 0.217 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.132 -4.282 0.317 1.00 0.00 H new ATOM 146 N ASP A 11 2.761 0.735 -2.071 1.00 0.00 N ATOM 147 CA ASP A 11 1.497 1.512 -1.970 1.00 0.00 C ATOM 148 C ASP A 11 0.330 0.683 -1.335 1.00 0.00 C ATOM 149 O ASP A 11 -0.202 1.102 -0.304 1.00 0.00 O ATOM 150 CB ASP A 11 1.182 2.142 -3.363 1.00 0.00 C ATOM 151 CG ASP A 11 -0.167 2.882 -3.461 1.00 0.00 C ATOM 152 OD1 ASP A 11 -1.106 2.345 -4.055 1.00 0.00 O ATOM 0 H ASP A 11 2.925 0.333 -2.994 1.00 0.00 H new ATOM 0 HA ASP A 11 1.620 2.335 -1.266 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.980 2.840 -3.617 1.00 0.00 H new ATOM 0 HB3 ASP A 11 1.200 1.352 -4.113 1.00 0.00 H new ATOM 157 N THR A 12 -0.043 -0.474 -1.922 1.00 0.00 N ATOM 158 CA THR A 12 -1.168 -1.329 -1.445 1.00 0.00 C ATOM 159 C THR A 12 -1.065 -1.791 0.042 1.00 0.00 C ATOM 160 O THR A 12 -0.093 -2.438 0.445 1.00 0.00 O ATOM 161 CB THR A 12 -1.362 -2.562 -2.382 1.00 0.00 C ATOM 162 OG1 THR A 12 -0.211 -3.403 -2.386 1.00 0.00 O ATOM 163 CG2 THR A 12 -1.710 -2.220 -3.842 1.00 0.00 C ATOM 0 H THR A 12 0.426 -0.850 -2.746 1.00 0.00 H new ATOM 0 HA THR A 12 -2.045 -0.683 -1.486 1.00 0.00 H new ATOM 0 HB THR A 12 -2.222 -3.077 -1.954 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.249 -3.333 -1.523 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.825 -3.141 -4.414 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.642 -1.656 -3.871 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.910 -1.621 -4.276 1.00 0.00 H new ATOM 171 N THR A 13 -2.095 -1.439 0.831 1.00 0.00 N ATOM 172 CA THR A 13 -2.183 -1.791 2.277 1.00 0.00 C ATOM 173 C THR A 13 -3.126 -3.022 2.447 1.00 0.00 C ATOM 174 O THR A 13 -4.298 -2.889 2.815 1.00 0.00 O ATOM 175 CB THR A 13 -2.613 -0.554 3.131 1.00 0.00 C ATOM 176 OG1 THR A 13 -3.819 0.034 2.645 1.00 0.00 O ATOM 177 CG2 THR A 13 -1.551 0.553 3.224 1.00 0.00 C ATOM 0 H THR A 13 -2.894 -0.903 0.494 1.00 0.00 H new ATOM 0 HA THR A 13 -1.201 -2.076 2.654 1.00 0.00 H new ATOM 0 HB THR A 13 -2.759 -0.966 4.129 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.602 0.735 1.995 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.932 1.372 3.834 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.646 0.152 3.680 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.321 0.922 2.224 1.00 0.00 H new ATOM 185 N ALA A 14 -2.588 -4.229 2.180 1.00 0.00 N ATOM 186 CA ALA A 14 -3.348 -5.498 2.281 1.00 0.00 C ATOM 187 C ALA A 14 -3.187 -6.129 3.681 1.00 0.00 C ATOM 188 O ALA A 14 -2.127 -6.579 4.119 1.00 0.00 O ATOM 189 CB ALA A 14 -2.872 -6.444 1.165 1.00 0.00 C ATOM 190 OXT ALA A 14 -4.362 -6.127 4.386 1.00 0.00 O ATOM 0 H ALA A 14 -1.618 -4.355 1.889 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.413 -5.305 2.151 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.422 -7.383 1.225 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.050 -5.981 0.195 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.806 -6.639 1.283 1.00 0.00 H new TER 197 ALA A 14