USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 98 hydrogens (5 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 Single : A 11 GLN : amide:sc= 0 X(o=0,f=-0.033) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -6.201 1.332 13.636 1.00 0.00 C HETATM 2 O ACE A 1 -5.815 0.201 13.413 1.00 0.00 O HETATM 3 CH3 ACE A 1 -7.316 1.604 14.649 1.00 0.00 C HETATM 0 H1 ACE A 1 -6.939 2.252 15.440 1.00 0.00 H new HETATM 0 H2 ACE A 1 -8.152 2.092 14.148 1.00 0.00 H new HETATM 0 H3 ACE A 1 -7.653 0.662 15.081 1.00 0.00 H new ATOM 7 N CYS A 2 -5.679 2.362 13.021 1.00 0.00 N ATOM 8 CA CYS A 2 -4.585 2.169 12.019 1.00 0.00 C ATOM 9 C CYS A 2 -5.001 1.136 10.966 1.00 0.00 C ATOM 10 O CYS A 2 -4.619 -0.017 11.030 1.00 0.00 O ATOM 11 CB CYS A 2 -3.392 1.656 12.827 1.00 0.00 C ATOM 12 SG CYS A 2 -1.875 1.845 11.859 1.00 0.00 S ATOM 0 H CYS A 2 -5.963 3.330 13.169 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.352 3.090 11.484 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.309 2.209 13.763 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -3.540 0.608 13.088 1.00 0.00 H new ATOM 17 N ARG A 3 -5.781 1.539 9.998 1.00 0.00 N ATOM 18 CA ARG A 3 -6.220 0.578 8.945 1.00 0.00 C ATOM 19 C ARG A 3 -5.773 1.051 7.559 1.00 0.00 C ATOM 20 O ARG A 3 -6.198 0.519 6.553 1.00 0.00 O ATOM 21 CB ARG A 3 -7.747 0.571 9.026 1.00 0.00 C ATOM 22 CG ARG A 3 -8.191 -0.027 10.360 1.00 0.00 C ATOM 23 CD ARG A 3 -8.052 -1.549 10.312 1.00 0.00 C ATOM 24 NE ARG A 3 -8.876 -2.046 11.447 1.00 0.00 N ATOM 25 CZ ARG A 3 -8.479 -3.078 12.139 1.00 0.00 C ATOM 26 NH1 ARG A 3 -8.826 -4.282 11.770 1.00 0.00 N ATOM 27 NH2 ARG A 3 -7.735 -2.909 13.196 1.00 0.00 N ATOM 0 H ARG A 3 -6.132 2.491 9.891 1.00 0.00 H new ATOM 0 HA ARG A 3 -5.790 -0.412 9.098 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.130 1.586 8.927 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -8.162 -0.008 8.201 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.586 0.378 11.171 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -9.225 0.247 10.567 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -8.407 -1.948 9.362 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -7.011 -1.854 10.417 1.00 0.00 H new ATOM 0 HE ARG A 3 -9.752 -1.580 11.684 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -9.407 -4.414 10.942 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.516 -5.090 12.310 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.463 -1.969 13.483 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.425 -3.717 13.736 1.00 0.00 H new ATOM 41 N TRP A 4 -4.922 2.044 7.494 1.00 0.00 N ATOM 42 CA TRP A 4 -4.447 2.545 6.162 1.00 0.00 C ATOM 43 C TRP A 4 -2.983 2.978 6.257 1.00 0.00 C ATOM 44 O TRP A 4 -2.495 3.327 7.314 1.00 0.00 O ATOM 45 CB TRP A 4 -5.311 3.773 5.843 1.00 0.00 C ATOM 46 CG TRP A 4 -6.669 3.379 5.343 1.00 0.00 C ATOM 47 CD1 TRP A 4 -6.970 2.231 4.687 1.00 0.00 C ATOM 48 CD2 TRP A 4 -7.914 4.131 5.436 1.00 0.00 C ATOM 49 NE1 TRP A 4 -8.320 2.230 4.390 1.00 0.00 N ATOM 50 CE2 TRP A 4 -8.942 3.378 4.826 1.00 0.00 C ATOM 51 CE3 TRP A 4 -8.246 5.382 5.989 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -10.252 3.844 4.767 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -9.567 5.856 5.930 1.00 0.00 C ATOM 54 CH2 TRP A 4 -10.568 5.087 5.318 1.00 0.00 C ATOM 0 H TRP A 4 -4.535 2.530 8.302 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.527 1.773 5.397 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -5.416 4.387 6.738 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -4.810 4.386 5.093 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.270 1.447 4.438 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -8.798 1.470 3.906 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -7.481 5.981 6.461 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -11.020 3.247 4.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -9.813 6.817 6.358 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -11.582 5.456 5.273 1.00 0.00 H new ATOM 65 N LEU A 5 -2.283 2.957 5.154 1.00 0.00 N ATOM 66 CA LEU A 5 -0.848 3.370 5.155 1.00 0.00 C ATOM 67 C LEU A 5 -0.683 4.664 4.347 1.00 0.00 C ATOM 68 O LEU A 5 -0.258 4.645 3.207 1.00 0.00 O ATOM 69 CB LEU A 5 -0.103 2.208 4.492 1.00 0.00 C ATOM 70 CG LEU A 5 -0.655 1.966 3.082 1.00 0.00 C ATOM 71 CD1 LEU A 5 0.508 1.771 2.107 1.00 0.00 C ATOM 72 CD2 LEU A 5 -1.537 0.712 3.080 1.00 0.00 C ATOM 0 H LEU A 5 -2.646 2.669 4.245 1.00 0.00 H new ATOM 0 HA LEU A 5 -0.466 3.570 6.156 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.963 2.431 4.441 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.211 1.305 5.094 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.250 2.826 2.775 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.117 1.599 1.104 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.134 2.663 2.104 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.103 0.912 2.417 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.927 0.543 2.076 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.945 -0.150 3.389 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.367 0.850 3.774 1.00 0.00 H new ATOM 84 N ARG A 6 -1.021 5.785 4.925 1.00 0.00 N ATOM 85 CA ARG A 6 -0.898 7.074 4.178 1.00 0.00 C ATOM 86 C ARG A 6 0.574 7.399 3.942 1.00 0.00 C ATOM 87 O ARG A 6 0.922 8.122 3.028 1.00 0.00 O ATOM 88 CB ARG A 6 -1.531 8.119 5.095 1.00 0.00 C ATOM 89 CG ARG A 6 -2.155 9.239 4.263 1.00 0.00 C ATOM 90 CD ARG A 6 -2.942 10.175 5.188 1.00 0.00 C ATOM 91 NE ARG A 6 -4.033 10.737 4.343 1.00 0.00 N ATOM 92 CZ ARG A 6 -3.938 11.953 3.880 1.00 0.00 C ATOM 93 NH1 ARG A 6 -3.304 12.177 2.762 1.00 0.00 N ATOM 94 NH2 ARG A 6 -4.477 12.945 4.534 1.00 0.00 N ATOM 0 H ARG A 6 -1.376 5.866 5.878 1.00 0.00 H new ATOM 0 HA ARG A 6 -1.381 7.038 3.202 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.292 7.652 5.720 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -0.777 8.531 5.765 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.378 9.795 3.739 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -2.815 8.820 3.503 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -3.346 9.634 6.044 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.304 10.965 5.583 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.854 10.171 4.127 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.883 11.402 2.250 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.229 13.128 2.400 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -4.973 12.770 5.408 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -4.402 13.895 4.171 1.00 0.00 H new ATOM 108 N GLY A 7 1.441 6.851 4.748 1.00 0.00 N ATOM 109 CA GLY A 7 2.898 7.102 4.570 1.00 0.00 C ATOM 110 C GLY A 7 3.636 5.765 4.566 1.00 0.00 C ATOM 111 O GLY A 7 4.776 5.684 4.976 1.00 0.00 O ATOM 0 H GLY A 7 1.201 6.237 5.526 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.077 7.634 3.635 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.272 7.736 5.374 1.00 0.00 H new ATOM 115 N ASP A 8 2.990 4.716 4.105 1.00 0.00 N ATOM 116 CA ASP A 8 3.645 3.366 4.063 1.00 0.00 C ATOM 117 C ASP A 8 4.494 3.129 5.318 1.00 0.00 C ATOM 118 O ASP A 8 5.607 2.645 5.242 1.00 0.00 O ATOM 119 CB ASP A 8 4.516 3.363 2.798 1.00 0.00 C ATOM 120 CG ASP A 8 5.643 4.390 2.925 1.00 0.00 C ATOM 121 OD1 ASP A 8 6.627 4.084 3.580 1.00 0.00 O ATOM 122 OD2 ASP A 8 5.501 5.466 2.370 1.00 0.00 O ATOM 0 H ASP A 8 2.032 4.738 3.754 1.00 0.00 H new ATOM 0 HA ASP A 8 2.907 2.565 4.039 1.00 0.00 H new ATOM 0 HB2 ASP A 8 4.936 2.370 2.640 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.903 3.592 1.926 1.00 0.00 H new ATOM 127 N TRP A 9 3.980 3.465 6.468 1.00 0.00 N ATOM 128 CA TRP A 9 4.766 3.258 7.718 1.00 0.00 C ATOM 129 C TRP A 9 4.697 1.790 8.134 1.00 0.00 C ATOM 130 O TRP A 9 4.284 0.938 7.368 1.00 0.00 O ATOM 131 CB TRP A 9 4.105 4.146 8.762 1.00 0.00 C ATOM 132 CG TRP A 9 5.173 4.977 9.421 1.00 0.00 C ATOM 133 CD1 TRP A 9 5.847 4.636 10.545 1.00 0.00 C ATOM 134 CD2 TRP A 9 5.728 6.260 8.993 1.00 0.00 C ATOM 135 NE1 TRP A 9 6.750 5.639 10.853 1.00 0.00 N ATOM 136 CE2 TRP A 9 6.715 6.660 9.928 1.00 0.00 C ATOM 137 CE3 TRP A 9 5.466 7.113 7.906 1.00 0.00 C ATOM 138 CZ2 TRP A 9 7.412 7.861 9.787 1.00 0.00 C ATOM 139 CZ3 TRP A 9 6.170 8.321 7.761 1.00 0.00 C ATOM 140 CH2 TRP A 9 7.138 8.695 8.702 1.00 0.00 C ATOM 0 H TRP A 9 3.054 3.872 6.597 1.00 0.00 H new ATOM 0 HA TRP A 9 5.820 3.508 7.592 1.00 0.00 H new ATOM 0 HB2 TRP A 9 3.358 4.788 8.296 1.00 0.00 H new ATOM 0 HB3 TRP A 9 3.585 3.539 9.503 1.00 0.00 H new ATOM 0 HD1 TRP A 9 5.703 3.727 11.110 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.366 5.624 11.666 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.718 6.838 7.177 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 8.159 8.143 10.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.963 8.965 6.919 1.00 0.00 H new ATOM 0 HH2 TRP A 9 7.671 9.627 8.588 1.00 0.00 H new ATOM 151 N ARG A 10 5.094 1.480 9.337 1.00 0.00 N ATOM 152 CA ARG A 10 5.047 0.060 9.787 1.00 0.00 C ATOM 153 C ARG A 10 3.587 -0.393 9.880 1.00 0.00 C ATOM 154 O ARG A 10 2.728 0.346 10.320 1.00 0.00 O ATOM 155 CB ARG A 10 5.710 0.062 11.167 1.00 0.00 C ATOM 156 CG ARG A 10 6.320 -1.314 11.452 1.00 0.00 C ATOM 157 CD ARG A 10 5.446 -2.067 12.457 1.00 0.00 C ATOM 158 NE ARG A 10 6.129 -1.887 13.770 1.00 0.00 N ATOM 159 CZ ARG A 10 6.032 -0.753 14.409 1.00 0.00 C ATOM 160 NH1 ARG A 10 6.840 0.229 14.124 1.00 0.00 N ATOM 161 NH2 ARG A 10 5.124 -0.604 15.336 1.00 0.00 N ATOM 0 H ARG A 10 5.447 2.145 10.025 1.00 0.00 H new ATOM 0 HA ARG A 10 5.553 -0.622 9.103 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.484 0.828 11.208 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.975 0.310 11.933 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.402 -1.885 10.527 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.330 -1.200 11.847 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.433 -1.664 12.480 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.363 -3.122 12.196 1.00 0.00 H new ATOM 0 HE ARG A 10 6.673 -2.652 14.170 1.00 0.00 H new ATOM 0 HH11 ARG A 10 7.550 0.112 13.401 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.763 1.115 14.624 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.492 -1.373 15.559 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.047 0.281 15.836 1.00 0.00 H new ATOM 175 N GLN A 11 3.294 -1.594 9.451 1.00 0.00 N ATOM 176 CA GLN A 11 1.882 -2.080 9.497 1.00 0.00 C ATOM 177 C GLN A 11 1.433 -2.281 10.946 1.00 0.00 C ATOM 178 O GLN A 11 2.174 -2.771 11.776 1.00 0.00 O ATOM 179 CB GLN A 11 1.898 -3.418 8.759 1.00 0.00 C ATOM 180 CG GLN A 11 1.731 -3.183 7.257 1.00 0.00 C ATOM 181 CD GLN A 11 0.242 -3.100 6.914 1.00 0.00 C ATOM 182 OE1 GLN A 11 -0.480 -4.067 7.051 1.00 0.00 O ATOM 183 NE2 GLN A 11 -0.251 -1.974 6.474 1.00 0.00 N ATOM 0 H GLN A 11 3.969 -2.258 9.072 1.00 0.00 H new ATOM 0 HA GLN A 11 1.191 -1.369 9.045 1.00 0.00 H new ATOM 0 HB2 GLN A 11 2.835 -3.939 8.953 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.096 -4.057 9.128 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.234 -2.261 6.965 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.199 -3.993 6.697 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.356 -1.162 6.359 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.243 -1.906 6.245 1.00 0.00 H new ATOM 192 N CYS A 12 0.221 -1.902 11.252 1.00 0.00 N ATOM 193 CA CYS A 12 -0.289 -2.068 12.643 1.00 0.00 C ATOM 194 C CYS A 12 -0.895 -3.462 12.830 1.00 0.00 C ATOM 195 O CYS A 12 -1.981 -3.604 13.355 1.00 0.00 O ATOM 196 CB CYS A 12 -1.353 -0.982 12.801 1.00 0.00 C ATOM 197 SG CYS A 12 -0.550 0.640 12.791 1.00 0.00 S ATOM 0 H CYS A 12 -0.439 -1.484 10.597 1.00 0.00 H new ATOM 0 HA CYS A 12 0.501 -1.975 13.388 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.080 -1.047 11.991 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.901 -1.125 13.733 1.00 0.00 H new HETATM 202 N NH2 A 13 -0.230 -4.508 12.421 1.00 0.00 N TER 205 NH2 A 13