USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 101 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 GLU CD :(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 NT : A 11 GLU CD :(H bumps) USER MOD Single : A 6 SER OG : rot 30:sc= 0.00652 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 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 7.419 10.733 5.154 1.00 0.00 C HETATM 2 O ACE A 1 8.618 10.709 4.868 1.00 0.00 O HETATM 3 CH3 ACE A 1 6.538 11.900 4.715 1.00 0.00 C HETATM 0 H1 ACE A 1 5.734 11.530 4.079 1.00 0.00 H new HETATM 0 H2 ACE A 1 6.112 12.385 5.593 1.00 0.00 H new HETATM 0 H3 ACE A 1 7.138 12.620 4.158 1.00 0.00 H new ATOM 7 N ILE A 2 6.791 9.785 5.857 1.00 0.00 N ATOM 8 CA ILE A 2 7.467 8.559 6.373 1.00 0.00 C ATOM 9 C ILE A 2 6.740 7.359 5.689 1.00 0.00 C ATOM 10 O ILE A 2 5.656 6.952 6.117 1.00 0.00 O ATOM 11 CB ILE A 2 7.470 8.503 7.947 1.00 0.00 C ATOM 12 CG1 ILE A 2 8.158 9.713 8.654 1.00 0.00 C ATOM 13 CG2 ILE A 2 8.048 7.178 8.512 1.00 0.00 C ATOM 14 CD1 ILE A 2 9.653 9.946 8.367 1.00 0.00 C ATOM 0 H ILE A 2 5.800 9.833 6.092 1.00 0.00 H new ATOM 0 HA ILE A 2 8.528 8.539 6.124 1.00 0.00 H new ATOM 0 HB ILE A 2 6.408 8.559 8.186 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.617 10.617 8.376 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.037 9.587 9.730 1.00 0.00 H new ATOM 0 HG21 ILE A 2 8.021 7.205 9.601 1.00 0.00 H new ATOM 0 HG22 ILE A 2 7.451 6.339 8.155 1.00 0.00 H new ATOM 0 HG23 ILE A 2 9.078 7.059 8.177 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.999 10.818 8.923 1.00 0.00 H new ATOM 0 HD12 ILE A 2 10.223 9.070 8.675 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.796 10.116 7.300 1.00 0.00 H new ATOM 26 N TRP A 3 7.344 6.807 4.622 1.00 0.00 N ATOM 27 CA TRP A 3 6.786 5.636 3.887 1.00 0.00 C ATOM 28 C TRP A 3 7.577 4.387 4.357 1.00 0.00 C ATOM 29 O TRP A 3 8.632 4.044 3.808 1.00 0.00 O ATOM 30 CB TRP A 3 6.850 5.842 2.347 1.00 0.00 C ATOM 31 CG TRP A 3 5.581 6.453 1.743 1.00 0.00 C ATOM 32 CD1 TRP A 3 5.243 7.817 1.742 1.00 0.00 C ATOM 33 CD2 TRP A 3 4.526 5.808 1.122 1.00 0.00 C ATOM 34 NE1 TRP A 3 4.018 8.054 1.090 1.00 0.00 N ATOM 35 CE2 TRP A 3 3.580 6.790 0.733 1.00 0.00 C ATOM 36 CE3 TRP A 3 4.273 4.433 0.884 1.00 0.00 C ATOM 37 CZ2 TRP A 3 2.375 6.403 0.099 1.00 0.00 C ATOM 38 CZ3 TRP A 3 3.084 4.076 0.248 1.00 0.00 C ATOM 39 CH2 TRP A 3 2.151 5.046 -0.142 1.00 0.00 C ATOM 0 H TRP A 3 8.226 7.149 4.240 1.00 0.00 H new ATOM 0 HA TRP A 3 5.727 5.507 4.110 1.00 0.00 H new ATOM 0 HB2 TRP A 3 7.697 6.486 2.113 1.00 0.00 H new ATOM 0 HB3 TRP A 3 7.039 4.880 1.870 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.850 8.591 2.188 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.560 8.949 0.920 1.00 0.00 H new ATOM 0 HE3 TRP A 3 4.985 3.680 1.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 1.644 7.142 -0.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.879 3.034 0.053 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.242 4.738 -0.638 1.00 0.00 H new ATOM 50 N GLY A 4 7.042 3.724 5.391 1.00 0.00 N ATOM 51 CA GLY A 4 7.675 2.525 5.971 1.00 0.00 C ATOM 52 C GLY A 4 6.732 1.648 6.809 1.00 0.00 C ATOM 53 O GLY A 4 6.690 1.785 8.035 1.00 0.00 O ATOM 0 H GLY A 4 6.171 3.996 5.846 1.00 0.00 H new ATOM 0 HA2 GLY A 4 8.089 1.922 5.163 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.511 2.838 6.596 1.00 0.00 H new HETATM 57 N SET A 5 5.995 0.743 6.141 1.00 0.00 N HETATM 58 CA SET A 5 5.057 -0.203 6.809 1.00 0.00 C HETATM 59 CB SET A 5 4.756 -1.390 5.844 1.00 0.00 C HETATM 60 OG SET A 5 4.258 -1.189 4.730 1.00 0.00 O HETATM 61 NT SET A 5 2.885 1.155 6.459 1.00 0.00 N HETATM 62 C SET A 5 3.774 0.440 7.404 1.00 0.00 C HETATM 0 HA SET A 5 5.564 -0.577 7.699 1.00 0.00 H new HETATM 0 H SET A 5 6.328 0.549 5.197 1.00 0.00 H new ATOM 68 N SER A 6 5.050 -2.628 6.287 1.00 0.00 N ATOM 69 CA SER A 6 4.823 -3.863 5.485 1.00 0.00 C ATOM 70 C SER A 6 3.348 -4.344 5.612 1.00 0.00 C ATOM 71 O SER A 6 2.828 -4.477 6.726 1.00 0.00 O ATOM 72 CB SER A 6 5.806 -4.960 5.954 1.00 0.00 C ATOM 73 OG SER A 6 7.154 -4.605 5.656 1.00 0.00 O ATOM 0 HA SER A 6 5.005 -3.647 4.432 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.697 -5.115 7.027 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.560 -5.904 5.469 1.00 0.00 H new ATOM 0 HG SER A 6 7.248 -3.630 5.679 1.00 0.00 H new ATOM 79 N GLY A 7 2.688 -4.609 4.469 1.00 0.00 N ATOM 80 CA GLY A 7 1.269 -5.053 4.451 1.00 0.00 C ATOM 81 C GLY A 7 0.291 -3.958 3.973 1.00 0.00 C ATOM 82 O GLY A 7 -0.434 -4.165 2.996 1.00 0.00 O ATOM 0 H GLY A 7 3.109 -4.525 3.543 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.176 -5.922 3.800 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.983 -5.373 5.453 1.00 0.00 H new ATOM 86 N LYS A 8 0.263 -2.810 4.679 1.00 0.00 N ATOM 87 CA LYS A 8 -0.603 -1.660 4.341 1.00 0.00 C ATOM 88 C LYS A 8 0.134 -0.792 3.277 1.00 0.00 C ATOM 89 O LYS A 8 1.021 0.010 3.588 1.00 0.00 O ATOM 90 CB LYS A 8 -0.929 -0.900 5.654 1.00 0.00 C ATOM 91 CG LYS A 8 -1.952 0.252 5.501 1.00 0.00 C ATOM 92 CD LYS A 8 -2.230 1.028 6.804 1.00 0.00 C ATOM 93 CE LYS A 8 -3.089 0.268 7.834 1.00 0.00 C ATOM 94 NZ LYS A 8 -3.333 1.101 9.030 1.00 0.00 N ATOM 0 H LYS A 8 0.843 -2.653 5.503 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.554 -1.962 3.902 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.312 -1.613 6.384 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.003 -0.493 6.061 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.587 0.949 4.747 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.891 -0.158 5.128 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.278 1.288 7.266 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.730 1.964 6.554 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.040 -0.016 7.383 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.586 -0.654 8.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.913 0.570 9.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.425 1.351 9.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.833 1.969 8.752 1.00 0.00 H new ATOM 108 N LEU A 9 -0.266 -0.989 2.014 1.00 0.00 N ATOM 109 CA LEU A 9 0.313 -0.264 0.841 1.00 0.00 C ATOM 110 C LEU A 9 0.041 1.277 0.687 1.00 0.00 C ATOM 111 O LEU A 9 0.591 1.880 -0.239 1.00 0.00 O ATOM 112 CB LEU A 9 0.023 -1.065 -0.469 1.00 0.00 C ATOM 113 CG LEU A 9 -1.377 -0.964 -1.154 1.00 0.00 C ATOM 114 CD1 LEU A 9 -1.328 -1.536 -2.586 1.00 0.00 C ATOM 115 CD2 LEU A 9 -2.510 -1.652 -0.368 1.00 0.00 C ATOM 0 H LEU A 9 -0.999 -1.652 1.761 1.00 0.00 H new ATOM 0 HA LEU A 9 1.381 -0.239 1.059 1.00 0.00 H new ATOM 0 HB2 LEU A 9 0.767 -0.761 -1.206 1.00 0.00 H new ATOM 0 HB3 LEU A 9 0.202 -2.118 -0.251 1.00 0.00 H new ATOM 0 HG LEU A 9 -1.610 0.101 -1.179 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -2.314 -1.455 -3.044 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -0.606 -0.974 -3.178 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -1.030 -2.584 -2.549 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.449 -1.538 -0.909 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.283 -2.712 -0.255 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -2.600 -1.194 0.617 1.00 0.00 H new ATOM 127 N ILE A 10 -0.777 1.909 1.553 1.00 0.00 N ATOM 128 CA ILE A 10 -1.090 3.363 1.506 1.00 0.00 C ATOM 129 C ILE A 10 -0.768 3.953 2.916 1.00 0.00 C ATOM 130 O ILE A 10 -1.647 4.056 3.777 1.00 0.00 O ATOM 131 CB ILE A 10 -2.538 3.598 0.931 1.00 0.00 C ATOM 132 CG1 ILE A 10 -2.877 5.093 0.664 1.00 0.00 C ATOM 133 CG2 ILE A 10 -3.697 2.951 1.737 1.00 0.00 C ATOM 134 CD1 ILE A 10 -2.065 5.751 -0.462 1.00 0.00 C ATOM 0 H ILE A 10 -1.248 1.423 2.316 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.470 3.919 0.803 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.478 3.070 -0.021 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.937 5.172 0.421 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.718 5.656 1.584 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.647 3.176 1.252 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.556 1.871 1.774 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.703 3.351 2.751 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.373 6.791 -0.573 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -1.004 5.711 -0.217 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.242 5.219 -1.397 1.00 0.00 H new ATOM 146 N GLU A 11 0.510 4.321 3.150 1.00 0.00 N ATOM 147 CA GLU A 11 0.965 4.891 4.447 1.00 0.00 C ATOM 148 C GLU A 11 1.730 6.227 4.186 1.00 0.00 C ATOM 149 O GLU A 11 2.951 6.194 3.992 1.00 0.00 O ATOM 150 CB GLU A 11 1.843 3.877 5.229 1.00 0.00 C ATOM 151 CG GLU A 11 1.065 2.685 5.836 1.00 0.00 C ATOM 152 CD GLU A 11 1.848 1.888 6.887 1.00 0.00 C ATOM 153 OE1 GLU A 11 1.509 1.952 8.072 1.00 0.00 O ATOM 0 H GLU A 11 1.253 4.235 2.456 1.00 0.00 H new ATOM 0 HA GLU A 11 0.094 5.101 5.068 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.611 3.490 4.560 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.357 4.405 6.032 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.147 3.059 6.290 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.771 2.011 5.031 1.00 0.00 H new ATOM 160 N THR A 12 1.050 7.405 4.187 1.00 0.00 N ATOM 161 CA THR A 12 1.738 8.727 3.981 1.00 0.00 C ATOM 162 C THR A 12 2.796 9.034 5.097 1.00 0.00 C ATOM 163 O THR A 12 3.945 9.328 4.762 1.00 0.00 O ATOM 164 CB THR A 12 0.734 9.904 3.749 1.00 0.00 C ATOM 165 OG1 THR A 12 -0.159 9.573 2.690 1.00 0.00 O ATOM 166 CG2 THR A 12 1.382 11.259 3.372 1.00 0.00 C ATOM 0 H THR A 12 0.042 7.476 4.325 1.00 0.00 H new ATOM 0 HA THR A 12 2.301 8.635 3.052 1.00 0.00 H new ATOM 0 HB THR A 12 0.237 10.030 4.711 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.787 10.312 2.549 1.00 0.00 H new ATOM 0 HG21 THR A 12 0.603 12.009 3.233 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.052 11.576 4.171 1.00 0.00 H new ATOM 0 HG23 THR A 12 1.947 11.147 2.447 1.00 0.00 H new ATOM 174 N THR A 13 2.407 8.978 6.389 1.00 0.00 N ATOM 175 CA THR A 13 3.325 9.215 7.534 1.00 0.00 C ATOM 176 C THR A 13 3.054 8.066 8.552 1.00 0.00 C ATOM 177 O THR A 13 2.100 8.124 9.335 1.00 0.00 O ATOM 178 CB THR A 13 3.149 10.653 8.107 1.00 0.00 C ATOM 179 OG1 THR A 13 3.411 11.615 7.089 1.00 0.00 O ATOM 180 CG2 THR A 13 4.096 10.980 9.274 1.00 0.00 C ATOM 0 H THR A 13 1.450 8.768 6.672 1.00 0.00 H new ATOM 0 HA THR A 13 4.375 9.184 7.243 1.00 0.00 H new ATOM 0 HB THR A 13 2.122 10.693 8.471 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.297 12.517 7.454 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.912 11.998 9.617 1.00 0.00 H new ATOM 0 HG22 THR A 13 3.918 10.283 10.093 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.130 10.891 8.940 1.00 0.00 H new ATOM 188 N ALA A 14 3.907 7.023 8.526 1.00 0.00 N ATOM 189 CA ALA A 14 3.792 5.847 9.421 1.00 0.00 C ATOM 190 C ALA A 14 4.485 6.110 10.777 1.00 0.00 C ATOM 191 O ALA A 14 5.694 6.309 10.910 1.00 0.00 O ATOM 192 CB ALA A 14 4.405 4.627 8.708 1.00 0.00 C ATOM 193 OXT ALA A 14 3.597 6.103 11.822 1.00 0.00 O ATOM 0 H ALA A 14 4.698 6.969 7.884 1.00 0.00 H new ATOM 0 HA ALA A 14 2.741 5.652 9.636 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.329 3.752 9.353 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.867 4.440 7.779 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.454 4.824 8.487 1.00 0.00 H new TER 200 ALA A 14