USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, 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 11 SET HG : A 11 SET OG : A 11 SET CB :(short bond) USER MOD NoAdj-H: A 11 SET HB3 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HB2 : A 11 SET CB : A 12 THR N :(H bumps) USER MOD NoAdj-H: A 11 SET HA : A 11 SET CA : A 11 SET N :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET NT : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 SET H2 : A 11 SET N : A 10 ILE C :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET NT : A 5 ASP CG :(H bumps) USER MOD NoAdj-H: A 11 SET H : A 11 SET N : A 10 ILE C :(H bumps) USER MOD Single : A 6 SER OG : rot 180:sc= 0 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 99:sc= 0.389 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -1.703 8.052 -9.973 1.00 0.00 C HETATM 2 O ACE A 1 -1.588 8.152 -11.196 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.731 8.893 -9.221 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.434 8.236 -8.709 1.00 0.00 H new HETATM 0 H2 ACE A 1 -2.222 9.521 -8.490 1.00 0.00 H new HETATM 0 H3 ACE A 1 -3.272 9.523 -9.927 1.00 0.00 H new ATOM 7 N ILE A 2 -0.961 7.235 -9.212 1.00 0.00 N ATOM 8 CA ILE A 2 0.094 6.335 -9.768 1.00 0.00 C ATOM 9 C ILE A 2 0.068 4.979 -8.995 1.00 0.00 C ATOM 10 O ILE A 2 -0.360 3.972 -9.566 1.00 0.00 O ATOM 11 CB ILE A 2 1.478 7.065 -9.955 1.00 0.00 C ATOM 12 CG1 ILE A 2 2.479 6.342 -10.904 1.00 0.00 C ATOM 13 CG2 ILE A 2 2.172 7.583 -8.668 1.00 0.00 C ATOM 14 CD1 ILE A 2 3.147 5.046 -10.410 1.00 0.00 C ATOM 0 H ILE A 2 -1.064 7.169 -8.199 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.121 6.063 -10.801 1.00 0.00 H new ATOM 0 HB ILE A 2 1.155 7.969 -10.471 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.952 6.112 -11.830 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.270 7.049 -11.154 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.114 8.065 -8.931 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.523 8.303 -8.169 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.368 6.746 -7.998 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.815 4.664 -11.182 1.00 0.00 H new ATOM 0 HD12 ILE A 2 3.719 5.253 -9.506 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.381 4.302 -10.192 1.00 0.00 H new ATOM 26 N TRP A 3 0.502 4.944 -7.718 1.00 0.00 N ATOM 27 CA TRP A 3 0.521 3.701 -6.897 1.00 0.00 C ATOM 28 C TRP A 3 -0.863 3.319 -6.281 1.00 0.00 C ATOM 29 O TRP A 3 -1.309 2.184 -6.474 1.00 0.00 O ATOM 30 CB TRP A 3 1.659 3.817 -5.839 1.00 0.00 C ATOM 31 CG TRP A 3 1.958 2.525 -5.060 1.00 0.00 C ATOM 32 CD1 TRP A 3 2.404 1.316 -5.635 1.00 0.00 C ATOM 33 CD2 TRP A 3 1.831 2.265 -3.704 1.00 0.00 C ATOM 34 NE1 TRP A 3 2.556 0.301 -4.674 1.00 0.00 N ATOM 35 CE2 TRP A 3 2.196 0.911 -3.485 1.00 0.00 C ATOM 36 CE3 TRP A 3 1.432 3.083 -2.613 1.00 0.00 C ATOM 37 CZ2 TRP A 3 2.169 0.369 -2.180 1.00 0.00 C ATOM 38 CZ3 TRP A 3 1.405 2.523 -1.336 1.00 0.00 C ATOM 39 CH2 TRP A 3 1.769 1.188 -1.125 1.00 0.00 C ATOM 0 H TRP A 3 0.848 5.766 -7.224 1.00 0.00 H new ATOM 0 HA TRP A 3 0.734 2.861 -7.558 1.00 0.00 H new ATOM 0 HB2 TRP A 3 2.571 4.139 -6.342 1.00 0.00 H new ATOM 0 HB3 TRP A 3 1.394 4.599 -5.127 1.00 0.00 H new ATOM 0 HD1 TRP A 3 2.605 1.186 -6.688 1.00 0.00 H new ATOM 0 HE1 TRP A 3 2.861 -0.661 -4.819 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.156 4.115 -2.769 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 2.452 -0.658 -2.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.098 3.129 -0.496 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.739 0.784 -0.124 1.00 0.00 H new ATOM 50 N GLY A 4 -1.510 4.230 -5.527 1.00 0.00 N ATOM 51 CA GLY A 4 -2.818 3.957 -4.889 1.00 0.00 C ATOM 52 C GLY A 4 -2.672 3.389 -3.465 1.00 0.00 C ATOM 53 O GLY A 4 -2.591 4.153 -2.499 1.00 0.00 O ATOM 0 H GLY A 4 -1.148 5.166 -5.343 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.400 4.878 -4.852 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.378 3.251 -5.503 1.00 0.00 H new ATOM 57 N ASP A 5 -2.657 2.048 -3.350 1.00 0.00 N ATOM 58 CA ASP A 5 -2.530 1.338 -2.045 1.00 0.00 C ATOM 59 C ASP A 5 -1.767 -0.031 -2.225 1.00 0.00 C ATOM 60 O ASP A 5 -1.602 -0.525 -3.347 1.00 0.00 O ATOM 61 CB ASP A 5 -3.975 1.162 -1.466 1.00 0.00 C ATOM 62 CG ASP A 5 -4.078 0.602 -0.034 1.00 0.00 C ATOM 63 OD1 ASP A 5 -4.390 -0.579 0.147 1.00 0.00 O ATOM 0 H ASP A 5 -2.732 1.420 -4.150 1.00 0.00 H new ATOM 0 HA ASP A 5 -1.932 1.913 -1.338 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.473 2.131 -1.490 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -4.531 0.502 -2.131 1.00 0.00 H new ATOM 68 N SER A 6 -1.311 -0.669 -1.119 1.00 0.00 N ATOM 69 CA SER A 6 -0.600 -1.979 -1.169 1.00 0.00 C ATOM 70 C SER A 6 -1.497 -3.221 -1.488 1.00 0.00 C ATOM 71 O SER A 6 -1.057 -4.090 -2.246 1.00 0.00 O ATOM 72 CB SER A 6 0.159 -2.165 0.168 1.00 0.00 C ATOM 73 OG SER A 6 1.038 -3.284 0.104 1.00 0.00 O ATOM 0 H SER A 6 -1.422 -0.298 -0.175 1.00 0.00 H new ATOM 0 HA SER A 6 0.084 -1.936 -2.016 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.728 -1.264 0.396 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.555 -2.305 0.979 1.00 0.00 H new ATOM 0 HG SER A 6 1.507 -3.381 0.959 1.00 0.00 H new ATOM 79 N GLY A 7 -2.710 -3.330 -0.904 1.00 0.00 N ATOM 80 CA GLY A 7 -3.625 -4.476 -1.138 1.00 0.00 C ATOM 81 C GLY A 7 -3.333 -5.767 -0.335 1.00 0.00 C ATOM 82 O GLY A 7 -3.357 -6.856 -0.913 1.00 0.00 O ATOM 0 H GLY A 7 -3.084 -2.632 -0.260 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.641 -4.154 -0.909 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.600 -4.721 -2.200 1.00 0.00 H new ATOM 86 N LYS A 8 -3.074 -5.642 0.980 1.00 0.00 N ATOM 87 CA LYS A 8 -2.777 -6.791 1.883 1.00 0.00 C ATOM 88 C LYS A 8 -3.374 -6.488 3.294 1.00 0.00 C ATOM 89 O LYS A 8 -4.288 -7.194 3.727 1.00 0.00 O ATOM 90 CB LYS A 8 -1.261 -7.167 1.941 1.00 0.00 C ATOM 91 CG LYS A 8 -0.635 -7.694 0.630 1.00 0.00 C ATOM 92 CD LYS A 8 0.843 -8.099 0.789 1.00 0.00 C ATOM 93 CE LYS A 8 1.460 -8.592 -0.533 1.00 0.00 C ATOM 94 NZ LYS A 8 2.878 -8.965 -0.350 1.00 0.00 N ATOM 0 H LYS A 8 -3.063 -4.740 1.457 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.254 -7.680 1.471 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.702 -6.286 2.257 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.126 -7.924 2.713 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.206 -8.554 0.281 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.715 -6.925 -0.139 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.413 -7.246 1.158 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.923 -8.885 1.540 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.899 -9.451 -0.902 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.381 -7.811 -1.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.270 -9.294 -1.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.415 -8.138 -0.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.948 -9.727 0.355 1.00 0.00 H new ATOM 108 N LEU A 9 -2.858 -5.462 4.009 1.00 0.00 N ATOM 109 CA LEU A 9 -3.341 -5.061 5.359 1.00 0.00 C ATOM 110 C LEU A 9 -3.049 -3.538 5.536 1.00 0.00 C ATOM 111 O LEU A 9 -3.989 -2.739 5.549 1.00 0.00 O ATOM 112 CB LEU A 9 -2.758 -5.990 6.472 1.00 0.00 C ATOM 113 CG LEU A 9 -3.253 -5.743 7.925 1.00 0.00 C ATOM 114 CD1 LEU A 9 -4.753 -6.048 8.111 1.00 0.00 C ATOM 115 CD2 LEU A 9 -2.426 -6.573 8.925 1.00 0.00 C ATOM 0 H LEU A 9 -2.091 -4.883 3.667 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.418 -5.197 5.458 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -2.987 -7.022 6.207 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.673 -5.891 6.462 1.00 0.00 H new ATOM 0 HG LEU A 9 -3.113 -4.680 8.121 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.038 -5.856 9.146 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -5.339 -5.410 7.449 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.944 -7.094 7.870 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -2.786 -6.388 9.937 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -2.529 -7.633 8.691 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.377 -6.287 8.855 1.00 0.00 H new ATOM 127 N ILE A 10 -1.763 -3.141 5.659 1.00 0.00 N ATOM 128 CA ILE A 10 -1.340 -1.719 5.814 1.00 0.00 C ATOM 129 C ILE A 10 -1.179 -1.113 4.381 1.00 0.00 C ATOM 130 O ILE A 10 -0.225 -1.420 3.659 1.00 0.00 O ATOM 131 CB ILE A 10 -0.109 -1.625 6.789 1.00 0.00 C ATOM 132 CG1 ILE A 10 0.237 -0.181 7.262 1.00 0.00 C ATOM 133 CG2 ILE A 10 1.157 -2.432 6.394 1.00 0.00 C ATOM 134 CD1 ILE A 10 1.072 0.711 6.326 1.00 0.00 C ATOM 0 H ILE A 10 -0.981 -3.796 5.654 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.083 -1.094 6.308 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.498 -2.154 7.659 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.701 0.336 7.466 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.770 -0.260 8.210 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.932 -2.284 7.146 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.909 -3.492 6.333 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.520 -2.088 5.426 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.229 1.683 6.794 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.036 0.239 6.138 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.543 0.844 5.382 1.00 0.00 H new HETATM 146 N SET A 11 -2.140 -0.255 3.981 1.00 0.00 N HETATM 147 CA SET A 11 -2.158 0.386 2.634 1.00 0.00 C HETATM 148 CB SET A 11 -1.028 1.414 2.341 1.00 0.00 C HETATM 149 OG SET A 11 -0.412 1.306 1.279 1.00 0.00 O HETATM 150 NT SET A 11 -3.774 1.448 0.958 1.00 0.00 N HETATM 151 C SET A 11 -3.571 0.977 2.365 1.00 0.00 C HETATM 0 HA SET A 11 -1.936 -0.413 1.926 1.00 0.00 H new ATOM 157 N THR A 12 -0.777 2.399 3.229 1.00 0.00 N ATOM 158 CA THR A 12 0.283 3.432 3.024 1.00 0.00 C ATOM 159 C THR A 12 1.741 2.917 3.298 1.00 0.00 C ATOM 160 O THR A 12 2.435 3.382 4.206 1.00 0.00 O ATOM 161 CB THR A 12 -0.125 4.742 3.770 1.00 0.00 C ATOM 162 OG1 THR A 12 0.801 5.775 3.452 1.00 0.00 O ATOM 163 CG2 THR A 12 -0.245 4.676 5.307 1.00 0.00 C ATOM 0 HA THR A 12 0.340 3.675 1.963 1.00 0.00 H new ATOM 0 HB THR A 12 -1.137 4.931 3.412 1.00 0.00 H new ATOM 0 HG1 THR A 12 0.545 6.598 3.918 1.00 0.00 H new ATOM 0 HG21 THR A 12 -0.534 5.654 5.692 1.00 0.00 H new ATOM 0 HG22 THR A 12 -1.001 3.940 5.582 1.00 0.00 H new ATOM 0 HG23 THR A 12 0.715 4.387 5.735 1.00 0.00 H new ATOM 171 N THR A 13 2.199 1.971 2.456 1.00 0.00 N ATOM 172 CA THR A 13 3.560 1.368 2.545 1.00 0.00 C ATOM 173 C THR A 13 4.418 1.950 1.376 1.00 0.00 C ATOM 174 O THR A 13 4.603 1.308 0.336 1.00 0.00 O ATOM 175 CB THR A 13 3.447 -0.190 2.549 1.00 0.00 C ATOM 176 OG1 THR A 13 2.595 -0.624 3.603 1.00 0.00 O ATOM 177 CG2 THR A 13 4.787 -0.919 2.751 1.00 0.00 C ATOM 0 H THR A 13 1.640 1.596 1.689 1.00 0.00 H new ATOM 0 HA THR A 13 4.064 1.623 3.477 1.00 0.00 H new ATOM 0 HB THR A 13 3.056 -0.438 1.562 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.700 -0.805 3.247 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.620 -1.996 2.741 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.472 -0.650 1.947 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.219 -0.628 3.708 1.00 0.00 H new ATOM 185 N ALA A 14 4.934 3.180 1.562 1.00 0.00 N ATOM 186 CA ALA A 14 5.763 3.873 0.546 1.00 0.00 C ATOM 187 C ALA A 14 6.733 4.834 1.265 1.00 0.00 C ATOM 188 O ALA A 14 6.378 5.836 1.887 1.00 0.00 O ATOM 189 CB ALA A 14 4.871 4.620 -0.468 1.00 0.00 C ATOM 190 OXT ALA A 14 8.040 4.445 1.134 1.00 0.00 O ATOM 0 H ALA A 14 4.792 3.722 2.414 1.00 0.00 H new ATOM 0 HA ALA A 14 6.343 3.143 -0.018 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.499 5.122 -1.205 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.218 3.908 -0.972 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.265 5.359 0.056 1.00 0.00 H new TER 197 ALA A 14