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 5 SET C :(H bumps) USER MOD Single : A 6 SER OG : rot 34:sc= 0.0591 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0288 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 6.315 9.842 -1.907 1.00 0.00 C HETATM 2 O ACE A 1 6.167 9.358 -3.031 1.00 0.00 O HETATM 3 CH3 ACE A 1 5.876 11.274 -1.614 1.00 0.00 C HETATM 0 H1 ACE A 1 5.124 11.270 -0.825 1.00 0.00 H new HETATM 0 H2 ACE A 1 6.737 11.860 -1.292 1.00 0.00 H new HETATM 0 H3 ACE A 1 5.453 11.717 -2.516 1.00 0.00 H new ATOM 7 N ILE A 2 6.858 9.192 -0.871 1.00 0.00 N ATOM 8 CA ILE A 2 7.348 7.779 -0.941 1.00 0.00 C ATOM 9 C ILE A 2 6.520 6.955 0.104 1.00 0.00 C ATOM 10 O ILE A 2 6.228 7.443 1.204 1.00 0.00 O ATOM 11 CB ILE A 2 8.909 7.692 -0.734 1.00 0.00 C ATOM 12 CG1 ILE A 2 9.769 8.531 -1.732 1.00 0.00 C ATOM 13 CG2 ILE A 2 9.460 6.242 -0.687 1.00 0.00 C ATOM 14 CD1 ILE A 2 9.647 8.184 -3.228 1.00 0.00 C ATOM 0 H ILE A 2 6.978 9.617 0.048 1.00 0.00 H new ATOM 0 HA ILE A 2 7.191 7.353 -1.932 1.00 0.00 H new ATOM 0 HB ILE A 2 9.021 8.147 0.250 1.00 0.00 H new ATOM 0 HG12 ILE A 2 9.505 9.581 -1.606 1.00 0.00 H new ATOM 0 HG13 ILE A 2 10.816 8.429 -1.445 1.00 0.00 H new ATOM 0 HG21 ILE A 2 10.540 6.268 -0.542 1.00 0.00 H new ATOM 0 HG22 ILE A 2 8.996 5.703 0.139 1.00 0.00 H new ATOM 0 HG23 ILE A 2 9.232 5.735 -1.625 1.00 0.00 H new ATOM 0 HD11 ILE A 2 10.295 8.841 -3.808 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.945 7.148 -3.387 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.614 8.318 -3.550 1.00 0.00 H new ATOM 26 N TRP A 3 6.155 5.701 -0.248 1.00 0.00 N ATOM 27 CA TRP A 3 5.380 4.801 0.631 1.00 0.00 C ATOM 28 C TRP A 3 6.170 3.476 0.872 1.00 0.00 C ATOM 29 O TRP A 3 6.772 2.876 -0.025 1.00 0.00 O ATOM 30 CB TRP A 3 3.913 4.611 0.157 1.00 0.00 C ATOM 31 CG TRP A 3 3.501 3.801 -1.090 1.00 0.00 C ATOM 32 CD1 TRP A 3 4.276 3.076 -2.026 1.00 0.00 C ATOM 33 CD2 TRP A 3 2.191 3.633 -1.506 1.00 0.00 C ATOM 34 NE1 TRP A 3 3.477 2.459 -3.008 1.00 0.00 N ATOM 35 CE2 TRP A 3 2.187 2.823 -2.668 1.00 0.00 C ATOM 36 CE3 TRP A 3 0.974 4.130 -0.976 1.00 0.00 C ATOM 37 CZ2 TRP A 3 0.966 2.509 -3.311 1.00 0.00 C ATOM 38 CZ3 TRP A 3 -0.216 3.820 -1.633 1.00 0.00 C ATOM 39 CH2 TRP A 3 -0.222 3.017 -2.780 1.00 0.00 C ATOM 0 H TRP A 3 6.390 5.286 -1.150 1.00 0.00 H new ATOM 0 HA TRP A 3 5.267 5.274 1.606 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.378 4.167 0.997 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.508 5.613 0.015 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.353 3.004 -1.991 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.780 1.878 -3.790 1.00 0.00 H new ATOM 0 HE3 TRP A 3 0.969 4.736 -0.082 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.953 1.889 -4.195 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -1.149 4.206 -1.251 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.161 2.787 -3.262 1.00 0.00 H new ATOM 50 N GLY A 4 6.156 3.053 2.132 1.00 0.00 N ATOM 51 CA GLY A 4 6.815 1.824 2.607 1.00 0.00 C ATOM 52 C GLY A 4 6.246 1.466 3.991 1.00 0.00 C ATOM 53 O GLY A 4 6.806 1.872 5.013 1.00 0.00 O ATOM 0 H GLY A 4 5.677 3.562 2.875 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.644 1.008 1.905 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.893 1.972 2.668 1.00 0.00 H new HETATM 57 N SET A 5 5.131 0.712 4.006 1.00 0.00 N HETATM 58 CA SET A 5 4.425 0.306 5.254 1.00 0.00 C HETATM 59 CB SET A 5 4.175 -1.230 5.177 1.00 0.00 C HETATM 60 OG SET A 5 3.733 -1.756 4.148 1.00 0.00 O HETATM 61 NT SET A 5 3.055 2.589 5.496 1.00 0.00 N HETATM 62 C SET A 5 3.063 1.091 5.454 1.00 0.00 C HETATM 0 HA SET A 5 5.044 0.553 6.116 1.00 0.00 H new HETATM 0 H SET A 5 5.357 0.014 3.298 1.00 0.00 H new ATOM 68 N SER A 6 4.433 -1.944 6.293 1.00 0.00 N ATOM 69 CA SER A 6 4.286 -3.424 6.377 1.00 0.00 C ATOM 70 C SER A 6 2.843 -3.965 6.124 1.00 0.00 C ATOM 71 O SER A 6 1.897 -3.587 6.824 1.00 0.00 O ATOM 72 CB SER A 6 4.851 -3.914 7.732 1.00 0.00 C ATOM 73 OG SER A 6 4.117 -3.406 8.846 1.00 0.00 O ATOM 0 HA SER A 6 4.864 -3.839 5.552 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.834 -5.004 7.756 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.894 -3.609 7.819 1.00 0.00 H new ATOM 0 HG SER A 6 3.172 -3.319 8.603 1.00 0.00 H new ATOM 79 N GLY A 7 2.693 -4.840 5.109 1.00 0.00 N ATOM 80 CA GLY A 7 1.383 -5.434 4.748 1.00 0.00 C ATOM 81 C GLY A 7 0.618 -4.609 3.697 1.00 0.00 C ATOM 82 O GLY A 7 0.620 -4.945 2.510 1.00 0.00 O ATOM 0 H GLY A 7 3.465 -5.154 4.521 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.540 -6.443 4.366 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.772 -5.525 5.646 1.00 0.00 H new ATOM 86 N LYS A 8 -0.040 -3.539 4.166 1.00 0.00 N ATOM 87 CA LYS A 8 -0.830 -2.619 3.326 1.00 0.00 C ATOM 88 C LYS A 8 -0.035 -1.291 3.205 1.00 0.00 C ATOM 89 O LYS A 8 0.042 -0.501 4.153 1.00 0.00 O ATOM 90 CB LYS A 8 -2.208 -2.443 4.017 1.00 0.00 C ATOM 91 CG LYS A 8 -3.233 -1.598 3.228 1.00 0.00 C ATOM 92 CD LYS A 8 -4.516 -1.283 4.021 1.00 0.00 C ATOM 93 CE LYS A 8 -5.417 -2.504 4.289 1.00 0.00 C ATOM 94 NZ LYS A 8 -6.669 -2.103 4.964 1.00 0.00 N ATOM 0 H LYS A 8 -0.040 -3.282 5.153 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.002 -2.991 2.316 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.635 -3.429 4.197 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.052 -1.980 4.991 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.764 -0.662 2.926 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -3.502 -2.128 2.315 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.238 -0.836 4.975 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.091 -0.536 3.475 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.651 -3.001 3.348 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.882 -3.226 4.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.257 -2.944 5.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.444 -1.650 5.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.188 -1.432 4.362 1.00 0.00 H new ATOM 108 N LEU A 9 0.542 -1.067 2.014 1.00 0.00 N ATOM 109 CA LEU A 9 1.322 0.165 1.710 1.00 0.00 C ATOM 110 C LEU A 9 0.326 1.338 1.468 1.00 0.00 C ATOM 111 O LEU A 9 -0.303 1.425 0.409 1.00 0.00 O ATOM 112 CB LEU A 9 2.279 -0.022 0.495 1.00 0.00 C ATOM 113 CG LEU A 9 3.583 -0.838 0.730 1.00 0.00 C ATOM 114 CD1 LEU A 9 3.360 -2.363 0.796 1.00 0.00 C ATOM 115 CD2 LEU A 9 4.627 -0.519 -0.360 1.00 0.00 C ATOM 0 H LEU A 9 0.488 -1.722 1.234 1.00 0.00 H new ATOM 0 HA LEU A 9 1.962 0.391 2.563 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.718 -0.506 -0.304 1.00 0.00 H new ATOM 0 HB3 LEU A 9 2.561 0.967 0.133 1.00 0.00 H new ATOM 0 HG LEU A 9 3.950 -0.529 1.709 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.314 -2.863 0.962 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.681 -2.596 1.616 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.927 -2.708 -0.143 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.532 -1.099 -0.178 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.221 -0.776 -1.339 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.867 0.544 -0.334 1.00 0.00 H new ATOM 127 N ILE A 10 0.163 2.206 2.484 1.00 0.00 N ATOM 128 CA ILE A 10 -0.751 3.380 2.426 1.00 0.00 C ATOM 129 C ILE A 10 -0.161 4.535 3.301 1.00 0.00 C ATOM 130 O ILE A 10 -0.677 4.861 4.374 1.00 0.00 O ATOM 131 CB ILE A 10 -2.249 2.967 2.697 1.00 0.00 C ATOM 132 CG1 ILE A 10 -3.283 4.097 2.435 1.00 0.00 C ATOM 133 CG2 ILE A 10 -2.520 2.336 4.089 1.00 0.00 C ATOM 134 CD1 ILE A 10 -3.298 4.640 0.998 1.00 0.00 C ATOM 0 H ILE A 10 0.658 2.120 3.372 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.805 3.789 1.417 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.396 2.186 1.951 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.278 3.722 2.677 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.079 4.922 3.117 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.578 2.088 4.176 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.924 1.430 4.200 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.249 3.047 4.870 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.051 5.424 0.913 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.318 5.050 0.754 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.536 3.832 0.306 1.00 0.00 H new ATOM 146 N GLU A 11 0.935 5.156 2.821 1.00 0.00 N ATOM 147 CA GLU A 11 1.625 6.276 3.521 1.00 0.00 C ATOM 148 C GLU A 11 2.451 7.118 2.479 1.00 0.00 C ATOM 149 O GLU A 11 3.674 7.221 2.610 1.00 0.00 O ATOM 150 CB GLU A 11 2.429 5.807 4.775 1.00 0.00 C ATOM 151 CG GLU A 11 3.604 4.819 4.593 1.00 0.00 C ATOM 152 CD GLU A 11 3.233 3.339 4.393 1.00 0.00 C ATOM 153 OE1 GLU A 11 3.274 2.869 3.253 1.00 0.00 O ATOM 0 H GLU A 11 1.373 4.900 1.936 1.00 0.00 H new ATOM 0 HA GLU A 11 0.878 6.946 3.947 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.823 6.698 5.264 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.721 5.350 5.466 1.00 0.00 H new ATOM 0 HG2 GLU A 11 4.191 5.142 3.734 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.251 4.893 5.467 1.00 0.00 H new ATOM 160 N THR A 12 1.818 7.753 1.458 1.00 0.00 N ATOM 161 CA THR A 12 2.556 8.551 0.418 1.00 0.00 C ATOM 162 C THR A 12 2.839 10.012 0.925 1.00 0.00 C ATOM 163 O THR A 12 2.207 10.967 0.461 1.00 0.00 O ATOM 164 CB THR A 12 1.824 8.507 -0.968 1.00 0.00 C ATOM 165 OG1 THR A 12 1.497 7.168 -1.323 1.00 0.00 O ATOM 166 CG2 THR A 12 2.651 9.064 -2.149 1.00 0.00 C ATOM 0 H THR A 12 0.807 7.734 1.325 1.00 0.00 H new ATOM 0 HA THR A 12 3.529 8.087 0.255 1.00 0.00 H new ATOM 0 HB THR A 12 0.946 9.135 -0.821 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.040 7.162 -2.190 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.067 8.994 -3.067 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.902 10.107 -1.957 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.567 8.484 -2.257 1.00 0.00 H new ATOM 174 N THR A 13 3.788 10.191 1.874 1.00 0.00 N ATOM 175 CA THR A 13 4.152 11.528 2.428 1.00 0.00 C ATOM 176 C THR A 13 5.707 11.622 2.487 1.00 0.00 C ATOM 177 O THR A 13 6.295 12.348 1.680 1.00 0.00 O ATOM 178 CB THR A 13 3.402 11.820 3.770 1.00 0.00 C ATOM 179 OG1 THR A 13 1.994 11.726 3.581 1.00 0.00 O ATOM 180 CG2 THR A 13 3.673 13.219 4.352 1.00 0.00 C ATOM 0 H THR A 13 4.323 9.422 2.278 1.00 0.00 H new ATOM 0 HA THR A 13 3.812 12.334 1.777 1.00 0.00 H new ATOM 0 HB THR A 13 3.782 11.073 4.467 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.537 11.909 4.428 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.116 13.341 5.281 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.739 13.330 4.551 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.356 13.978 3.637 1.00 0.00 H new ATOM 188 N ALA A 14 6.373 10.897 3.415 1.00 0.00 N ATOM 189 CA ALA A 14 7.848 10.922 3.556 1.00 0.00 C ATOM 190 C ALA A 14 8.513 9.934 2.570 1.00 0.00 C ATOM 191 O ALA A 14 8.706 8.740 2.807 1.00 0.00 O ATOM 192 CB ALA A 14 8.203 10.626 5.026 1.00 0.00 C ATOM 193 OXT ALA A 14 8.848 10.542 1.385 1.00 0.00 O ATOM 0 H ALA A 14 5.908 10.282 4.083 1.00 0.00 H new ATOM 0 HA ALA A 14 8.237 11.907 3.299 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.286 10.640 5.149 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.755 11.384 5.668 1.00 0.00 H new ATOM 0 HB3 ALA A 14 7.819 9.644 5.302 1.00 0.00 H new TER 200 ALA A 14