USER MOD reduce.3.24.130724 H: found=0, std=0, add=118, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 120 hydrogens (2 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 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 GLN : amide:sc= -0.0271 X(o=-0.027,f=0.041) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -7.845 -1.485 1.791 1.00 0.00 N ATOM 2 CA CYS A 1 -6.533 -1.308 2.437 1.00 0.00 C ATOM 3 C CYS A 1 -6.197 0.178 2.587 1.00 0.00 C ATOM 4 O CYS A 1 -6.486 0.764 3.628 1.00 0.00 O ATOM 5 CB CYS A 1 -5.455 -2.110 1.693 1.00 0.00 C ATOM 6 SG CYS A 1 -3.781 -2.007 2.381 1.00 0.00 S ATOM 0 H1 CYS A 1 -8.053 -2.500 1.699 1.00 0.00 H new ATOM 0 H2 CYS A 1 -8.581 -1.032 2.370 1.00 0.00 H new ATOM 0 H3 CYS A 1 -7.829 -1.048 0.847 1.00 0.00 H new ATOM 0 HA CYS A 1 -6.571 -1.711 3.449 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -5.756 -3.157 1.674 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -5.424 -1.769 0.658 1.00 0.00 H new ATOM 13 N ARG A 2 -5.627 0.789 1.542 1.00 0.00 N ATOM 14 CA ARG A 2 -5.328 2.212 1.474 1.00 0.00 C ATOM 15 C ARG A 2 -4.946 2.537 0.032 1.00 0.00 C ATOM 16 O ARG A 2 -3.767 2.595 -0.314 1.00 0.00 O ATOM 17 CB ARG A 2 -4.228 2.595 2.479 1.00 0.00 C ATOM 18 CG ARG A 2 -3.805 4.074 2.440 1.00 0.00 C ATOM 19 CD ARG A 2 -4.972 5.058 2.594 1.00 0.00 C ATOM 20 NE ARG A 2 -5.659 5.302 1.317 1.00 0.00 N ATOM 21 CZ ARG A 2 -6.852 5.906 1.186 1.00 0.00 C ATOM 22 NH1 ARG A 2 -7.526 6.335 2.262 1.00 0.00 N ATOM 23 NH2 ARG A 2 -7.376 6.088 -0.033 1.00 0.00 N ATOM 0 H ARG A 2 -5.355 0.285 0.698 1.00 0.00 H new ATOM 0 HA ARG A 2 -6.200 2.804 1.754 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -4.575 2.357 3.484 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -3.351 1.976 2.290 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -3.082 4.256 3.235 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.298 4.272 1.496 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.684 4.665 3.320 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -4.600 6.002 2.992 1.00 0.00 H new ATOM 0 HE ARG A 2 -5.194 4.989 0.465 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.134 6.205 3.195 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -8.431 6.792 2.148 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.870 5.768 -0.859 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.281 6.546 -0.136 1.00 0.00 H new ATOM 37 N ALA A 3 -5.962 2.746 -0.810 1.00 0.00 N ATOM 38 CA ALA A 3 -5.793 3.056 -2.219 1.00 0.00 C ATOM 39 C ALA A 3 -5.440 4.534 -2.389 1.00 0.00 C ATOM 40 O ALA A 3 -6.294 5.344 -2.744 1.00 0.00 O ATOM 41 CB ALA A 3 -7.077 2.685 -2.968 1.00 0.00 C ATOM 0 H ALA A 3 -6.939 2.702 -0.520 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.971 2.476 -2.639 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.960 2.914 -4.027 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.274 1.620 -2.847 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.912 3.257 -2.563 1.00 0.00 H new ATOM 47 N GLY A 4 -4.176 4.884 -2.133 1.00 0.00 N ATOM 48 CA GLY A 4 -3.661 6.214 -2.405 1.00 0.00 C ATOM 49 C GLY A 4 -2.170 6.278 -2.073 1.00 0.00 C ATOM 50 O GLY A 4 -1.357 5.847 -2.889 1.00 0.00 O ATOM 0 H GLY A 4 -3.487 4.248 -1.731 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.819 6.466 -3.454 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.205 6.951 -1.814 1.00 0.00 H new ATOM 54 N PRO A 5 -1.791 6.800 -0.895 1.00 0.00 N ATOM 55 CA PRO A 5 -0.398 6.953 -0.501 1.00 0.00 C ATOM 56 C PRO A 5 0.293 5.594 -0.373 1.00 0.00 C ATOM 57 O PRO A 5 1.431 5.444 -0.811 1.00 0.00 O ATOM 58 CB PRO A 5 -0.429 7.722 0.824 1.00 0.00 C ATOM 59 CG PRO A 5 -1.802 7.388 1.406 1.00 0.00 C ATOM 60 CD PRO A 5 -2.676 7.263 0.159 1.00 0.00 C ATOM 0 HA PRO A 5 0.181 7.495 -1.248 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.375 7.406 1.489 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.311 8.794 0.667 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.783 6.462 1.981 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.160 8.171 2.074 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -3.493 6.560 0.322 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -3.127 8.221 -0.101 1.00 0.00 H new ATOM 68 N LEU A 6 -0.404 4.609 0.210 1.00 0.00 N ATOM 69 CA LEU A 6 0.064 3.237 0.351 1.00 0.00 C ATOM 70 C LEU A 6 -0.629 2.332 -0.679 1.00 0.00 C ATOM 71 O LEU A 6 -0.814 1.148 -0.418 1.00 0.00 O ATOM 72 CB LEU A 6 -0.180 2.758 1.797 1.00 0.00 C ATOM 73 CG LEU A 6 0.885 3.213 2.808 1.00 0.00 C ATOM 74 CD1 LEU A 6 0.917 4.729 3.025 1.00 0.00 C ATOM 75 CD2 LEU A 6 0.617 2.524 4.152 1.00 0.00 C ATOM 0 H LEU A 6 -1.333 4.756 0.605 1.00 0.00 H new ATOM 0 HA LEU A 6 1.135 3.188 0.155 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.154 3.120 2.127 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.226 1.669 1.803 1.00 0.00 H new ATOM 0 HG LEU A 6 1.854 2.933 2.396 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.692 4.976 3.750 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.132 5.227 2.080 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.050 5.063 3.399 1.00 0.00 H new ATOM 0 HD21 LEU A 6 1.366 2.839 4.878 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.375 2.800 4.511 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.668 1.443 4.023 1.00 0.00 H new ATOM 87 N GLN A 7 -0.985 2.851 -1.865 1.00 0.00 N ATOM 88 CA GLN A 7 -1.537 2.029 -2.940 1.00 0.00 C ATOM 89 C GLN A 7 -0.545 0.919 -3.292 1.00 0.00 C ATOM 90 O GLN A 7 -0.880 -0.261 -3.245 1.00 0.00 O ATOM 91 CB GLN A 7 -1.851 2.906 -4.162 1.00 0.00 C ATOM 92 CG GLN A 7 -2.276 2.105 -5.402 1.00 0.00 C ATOM 93 CD GLN A 7 -3.531 1.270 -5.157 1.00 0.00 C ATOM 94 OE1 GLN A 7 -3.445 0.083 -4.855 1.00 0.00 O ATOM 95 NE2 GLN A 7 -4.705 1.888 -5.299 1.00 0.00 N ATOM 0 H GLN A 7 -0.898 3.840 -2.099 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.468 1.567 -2.612 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.645 3.606 -3.902 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -0.971 3.500 -4.408 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -2.456 2.791 -6.230 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -1.460 1.448 -5.704 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.734 2.876 -5.551 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.573 1.372 -5.156 1.00 0.00 H new ATOM 104 N TRP A 8 0.687 1.317 -3.621 1.00 0.00 N ATOM 105 CA TRP A 8 1.796 0.426 -3.924 1.00 0.00 C ATOM 106 C TRP A 8 2.082 -0.538 -2.767 1.00 0.00 C ATOM 107 O TRP A 8 2.363 -1.711 -2.994 1.00 0.00 O ATOM 108 CB TRP A 8 3.038 1.275 -4.233 1.00 0.00 C ATOM 109 CG TRP A 8 3.539 2.095 -3.080 1.00 0.00 C ATOM 110 CD1 TRP A 8 3.028 3.280 -2.677 1.00 0.00 C ATOM 111 CD2 TRP A 8 4.573 1.760 -2.105 1.00 0.00 C ATOM 112 NE1 TRP A 8 3.643 3.688 -1.513 1.00 0.00 N ATOM 113 CE2 TRP A 8 4.606 2.785 -1.114 1.00 0.00 C ATOM 114 CE3 TRP A 8 5.464 0.677 -1.936 1.00 0.00 C ATOM 115 CZ2 TRP A 8 5.476 2.735 -0.013 1.00 0.00 C ATOM 116 CZ3 TRP A 8 6.372 0.642 -0.862 1.00 0.00 C ATOM 117 CH2 TRP A 8 6.373 1.662 0.104 1.00 0.00 C ATOM 0 H TRP A 8 0.942 2.303 -3.684 1.00 0.00 H new ATOM 0 HA TRP A 8 1.532 -0.183 -4.789 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.839 0.615 -4.567 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.808 1.943 -5.063 1.00 0.00 H new ATOM 0 HD1 TRP A 8 2.252 3.827 -3.192 1.00 0.00 H new ATOM 0 HE1 TRP A 8 3.415 4.547 -1.012 1.00 0.00 H new ATOM 0 HE3 TRP A 8 5.448 -0.139 -2.644 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 5.455 3.513 0.735 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 7.073 -0.175 -0.780 1.00 0.00 H new ATOM 0 HH2 TRP A 8 7.062 1.621 0.934 1.00 0.00 H new ATOM 128 N LEU A 9 2.033 -0.040 -1.526 1.00 0.00 N ATOM 129 CA LEU A 9 2.394 -0.810 -0.347 1.00 0.00 C ATOM 130 C LEU A 9 1.377 -1.940 -0.161 1.00 0.00 C ATOM 131 O LEU A 9 1.754 -3.105 -0.049 1.00 0.00 O ATOM 132 CB LEU A 9 2.506 0.133 0.867 1.00 0.00 C ATOM 133 CG LEU A 9 3.694 -0.206 1.783 1.00 0.00 C ATOM 134 CD1 LEU A 9 3.945 0.927 2.783 1.00 0.00 C ATOM 135 CD2 LEU A 9 3.454 -1.489 2.572 1.00 0.00 C ATOM 0 H LEU A 9 1.739 0.914 -1.318 1.00 0.00 H new ATOM 0 HA LEU A 9 3.371 -1.280 -0.461 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.607 1.160 0.515 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.583 0.084 1.445 1.00 0.00 H new ATOM 0 HG LEU A 9 4.559 -0.340 1.134 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.789 0.668 3.422 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.168 1.847 2.242 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.057 1.073 3.397 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.317 -1.693 3.206 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.566 -1.373 3.193 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.308 -2.319 1.881 1.00 0.00 H new ATOM 147 N CYS A 10 0.084 -1.596 -0.203 1.00 0.00 N ATOM 148 CA CYS A 10 -1.015 -2.548 -0.194 1.00 0.00 C ATOM 149 C CYS A 10 -0.865 -3.565 -1.325 1.00 0.00 C ATOM 150 O CYS A 10 -0.865 -4.765 -1.065 1.00 0.00 O ATOM 151 CB CYS A 10 -2.353 -1.807 -0.309 1.00 0.00 C ATOM 152 SG CYS A 10 -2.789 -0.751 1.099 1.00 0.00 S ATOM 0 H CYS A 10 -0.226 -0.625 -0.245 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.994 -3.091 0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.331 -1.191 -1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.145 -2.543 -0.446 1.00 0.00 H new ATOM 157 N GLU A 11 -0.747 -3.091 -2.572 1.00 0.00 N ATOM 158 CA GLU A 11 -0.779 -3.939 -3.758 1.00 0.00 C ATOM 159 C GLU A 11 0.388 -4.932 -3.790 1.00 0.00 C ATOM 160 O GLU A 11 0.236 -6.041 -4.299 1.00 0.00 O ATOM 161 CB GLU A 11 -0.903 -3.077 -5.033 1.00 0.00 C ATOM 162 CG GLU A 11 0.409 -2.718 -5.748 1.00 0.00 C ATOM 163 CD GLU A 11 0.964 -3.848 -6.615 1.00 0.00 C ATOM 164 OE1 GLU A 11 0.200 -4.340 -7.474 1.00 0.00 O ATOM 165 OE2 GLU A 11 2.149 -4.191 -6.414 1.00 0.00 O ATOM 0 H GLU A 11 -0.626 -2.100 -2.782 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.671 -4.563 -3.716 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.544 -3.604 -5.740 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.413 -2.150 -4.770 1.00 0.00 H new ATOM 0 HG2 GLU A 11 0.244 -1.840 -6.373 1.00 0.00 H new ATOM 0 HG3 GLU A 11 1.155 -2.443 -5.003 1.00 0.00 H new ATOM 172 N LYS A 12 1.552 -4.530 -3.260 1.00 0.00 N ATOM 173 CA LYS A 12 2.775 -5.314 -3.313 1.00 0.00 C ATOM 174 C LYS A 12 2.864 -6.289 -2.137 1.00 0.00 C ATOM 175 O LYS A 12 3.075 -7.482 -2.351 1.00 0.00 O ATOM 176 CB LYS A 12 3.977 -4.360 -3.367 1.00 0.00 C ATOM 177 CG LYS A 12 5.288 -5.107 -3.645 1.00 0.00 C ATOM 178 CD LYS A 12 6.434 -4.142 -3.981 1.00 0.00 C ATOM 179 CE LYS A 12 6.857 -3.305 -2.772 1.00 0.00 C ATOM 180 NZ LYS A 12 7.946 -2.375 -3.109 1.00 0.00 N ATOM 0 H LYS A 12 1.663 -3.638 -2.778 1.00 0.00 H new ATOM 0 HA LYS A 12 2.775 -5.927 -4.214 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.813 -3.613 -4.144 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.058 -3.824 -2.421 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.559 -5.703 -2.773 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.142 -5.801 -4.473 1.00 0.00 H new ATOM 0 HD2 LYS A 12 7.290 -4.710 -4.345 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.124 -3.479 -4.789 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.000 -2.743 -2.401 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.178 -3.965 -1.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.206 -1.825 -2.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 8.772 -2.913 -3.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.631 -1.729 -3.860 1.00 0.00 H new ATOM 194 N TYR A 13 2.729 -5.789 -0.901 1.00 0.00 N ATOM 195 CA TYR A 13 3.006 -6.569 0.300 1.00 0.00 C ATOM 196 C TYR A 13 1.775 -7.323 0.801 1.00 0.00 C ATOM 197 O TYR A 13 1.850 -8.530 1.021 1.00 0.00 O ATOM 198 CB TYR A 13 3.529 -5.659 1.419 1.00 0.00 C ATOM 199 CG TYR A 13 4.928 -5.113 1.206 1.00 0.00 C ATOM 200 CD1 TYR A 13 5.118 -3.888 0.541 1.00 0.00 C ATOM 201 CD2 TYR A 13 6.032 -5.775 1.773 1.00 0.00 C ATOM 202 CE1 TYR A 13 6.387 -3.287 0.520 1.00 0.00 C ATOM 203 CE2 TYR A 13 7.312 -5.198 1.706 1.00 0.00 C ATOM 204 CZ TYR A 13 7.488 -3.946 1.093 1.00 0.00 C ATOM 205 OH TYR A 13 8.726 -3.375 1.050 1.00 0.00 O ATOM 0 H TYR A 13 2.425 -4.834 -0.712 1.00 0.00 H new ATOM 0 HA TYR A 13 3.764 -7.304 0.029 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.842 -4.820 1.534 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.512 -6.216 2.356 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.286 -3.409 0.046 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.896 -6.729 2.261 1.00 0.00 H new ATOM 0 HE1 TYR A 13 6.517 -2.317 0.063 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.161 -5.717 2.126 1.00 0.00 H new ATOM 0 HH TYR A 13 9.373 -3.963 1.493 1.00 0.00 H new ATOM 215 N PHE A 14 0.658 -6.616 1.010 1.00 0.00 N ATOM 216 CA PHE A 14 -0.496 -7.169 1.709 1.00 0.00 C ATOM 217 C PHE A 14 -1.451 -7.862 0.737 1.00 0.00 C ATOM 218 O PHE A 14 -1.574 -9.085 0.769 1.00 0.00 O ATOM 219 CB PHE A 14 -1.180 -6.065 2.533 1.00 0.00 C ATOM 220 CG PHE A 14 -0.252 -5.209 3.385 1.00 0.00 C ATOM 221 CD1 PHE A 14 0.862 -5.770 4.043 1.00 0.00 C ATOM 222 CD2 PHE A 14 -0.499 -3.828 3.504 1.00 0.00 C ATOM 223 CE1 PHE A 14 1.749 -4.946 4.758 1.00 0.00 C ATOM 224 CE2 PHE A 14 0.383 -3.006 4.226 1.00 0.00 C ATOM 225 CZ PHE A 14 1.513 -3.563 4.846 1.00 0.00 C ATOM 0 H PHE A 14 0.534 -5.652 0.700 1.00 0.00 H new ATOM 0 HA PHE A 14 -0.163 -7.940 2.403 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -1.724 -5.411 1.851 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -1.919 -6.529 3.186 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.034 -6.835 3.998 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.372 -3.397 3.037 1.00 0.00 H new ATOM 0 HE1 PHE A 14 2.614 -5.377 5.241 1.00 0.00 H new ATOM 0 HE2 PHE A 14 0.192 -1.946 4.304 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.199 -2.930 5.389 1.00 0.00 H new ATOM 235 N GLY A 15 -2.108 -7.090 -0.135 1.00 0.00 N ATOM 236 CA GLY A 15 -2.964 -7.593 -1.197 1.00 0.00 C ATOM 237 C GLY A 15 -2.238 -7.478 -2.533 1.00 0.00 C ATOM 238 O GLY A 15 -2.777 -6.923 -3.487 1.00 0.00 O ATOM 0 H GLY A 15 -2.053 -6.072 -0.115 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.229 -8.632 -1.003 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.895 -7.027 -1.227 1.00 0.00 H new HETATM 242 N NH2 A 16 -1.005 -7.985 -2.601 1.00 0.00 N TER 245 NH2 A 16