USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 100 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 ILE N :NH3+ 173:sc= -0.0743 (180deg=-0.179) USER MOD Single : A 5 GLN : amide:sc= -6.27! C(o=-6.3!,f=-6.2!) USER MOD Single : A 9 HIS : no HD1:sc= -1.42 X(o=-1.4,f=-1.2) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.055) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 -6.010 3.700 -1.644 1.00 0.00 N ATOM 2 CA ILE A 1 -5.445 4.955 -1.072 1.00 0.00 C ATOM 3 C ILE A 1 -4.251 4.631 -0.168 1.00 0.00 C ATOM 4 O ILE A 1 -3.841 5.432 0.648 1.00 0.00 O ATOM 5 CB ILE A 1 -6.601 5.580 -0.278 1.00 0.00 C ATOM 6 CG1 ILE A 1 -6.377 7.090 -0.150 1.00 0.00 C ATOM 7 CG2 ILE A 1 -6.681 4.959 1.119 1.00 0.00 C ATOM 8 CD1 ILE A 1 -7.437 7.683 0.781 1.00 0.00 C ATOM 0 H1 ILE A 1 -6.888 3.917 -2.158 1.00 0.00 H new ATOM 0 H2 ILE A 1 -5.321 3.276 -2.298 1.00 0.00 H new ATOM 0 H3 ILE A 1 -6.216 3.030 -0.876 1.00 0.00 H new ATOM 0 HA ILE A 1 -5.073 5.638 -1.836 1.00 0.00 H new ATOM 0 HB ILE A 1 -7.535 5.389 -0.806 1.00 0.00 H new ATOM 0 HG12 ILE A 1 -5.380 7.289 0.242 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -6.433 7.562 -1.131 1.00 0.00 H new ATOM 0 HG21 ILE A 1 -7.505 5.411 1.671 1.00 0.00 H new ATOM 0 HG22 ILE A 1 -6.849 3.886 1.031 1.00 0.00 H new ATOM 0 HG23 ILE A 1 -5.746 5.138 1.651 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -7.280 8.758 0.874 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -8.429 7.496 0.369 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -7.359 7.219 1.764 1.00 0.00 H new ATOM 22 N CYS A 2 -3.688 3.461 -0.314 1.00 0.00 N ATOM 23 CA CYS A 2 -2.516 3.083 0.532 1.00 0.00 C ATOM 24 C CYS A 2 -1.327 2.725 -0.365 1.00 0.00 C ATOM 25 O CYS A 2 -1.331 1.720 -1.050 1.00 0.00 O ATOM 26 CB CYS A 2 -2.925 1.856 1.379 1.00 0.00 C ATOM 27 SG CYS A 2 -4.626 1.322 1.030 1.00 0.00 S ATOM 0 H CYS A 2 -3.988 2.751 -0.982 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.224 3.911 1.178 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -2.239 1.033 1.179 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -2.832 2.099 2.437 1.00 0.00 H new ATOM 32 N VAL A 3 -0.309 3.540 -0.361 1.00 0.00 N ATOM 33 CA VAL A 3 0.886 3.250 -1.209 1.00 0.00 C ATOM 34 C VAL A 3 2.107 3.004 -0.331 1.00 0.00 C ATOM 35 O VAL A 3 3.223 2.893 -0.800 1.00 0.00 O ATOM 36 CB VAL A 3 1.075 4.500 -2.063 1.00 0.00 C ATOM 37 CG1 VAL A 3 2.508 4.555 -2.604 1.00 0.00 C ATOM 38 CG2 VAL A 3 0.091 4.467 -3.234 1.00 0.00 C ATOM 0 H VAL A 3 -0.251 4.395 0.192 1.00 0.00 H new ATOM 0 HA VAL A 3 0.755 2.357 -1.821 1.00 0.00 H new ATOM 0 HB VAL A 3 0.891 5.383 -1.451 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.633 5.451 -3.212 1.00 0.00 H new ATOM 0 HG12 VAL A 3 3.211 4.581 -1.771 1.00 0.00 H new ATOM 0 HG13 VAL A 3 2.701 3.672 -3.214 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.224 5.359 -3.846 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.276 3.580 -3.840 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.929 4.438 -2.851 1.00 0.00 H new ATOM 48 N VAL A 4 1.897 2.918 0.936 1.00 0.00 N ATOM 49 CA VAL A 4 3.044 2.677 1.858 1.00 0.00 C ATOM 50 C VAL A 4 3.793 1.417 1.433 1.00 0.00 C ATOM 51 O VAL A 4 3.228 0.505 0.865 1.00 0.00 O ATOM 52 CB VAL A 4 2.462 2.520 3.274 1.00 0.00 C ATOM 53 CG1 VAL A 4 1.067 1.893 3.226 1.00 0.00 C ATOM 54 CG2 VAL A 4 3.377 1.629 4.120 1.00 0.00 C ATOM 0 H VAL A 4 0.985 3.002 1.385 1.00 0.00 H new ATOM 0 HA VAL A 4 3.753 3.504 1.833 1.00 0.00 H new ATOM 0 HB VAL A 4 2.391 3.512 3.719 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.678 1.793 4.239 1.00 0.00 H new ATOM 0 HG12 VAL A 4 0.402 2.530 2.643 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.126 0.909 2.761 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.958 1.523 5.121 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.459 0.647 3.655 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.366 2.083 4.187 1.00 0.00 H new ATOM 64 N GLN A 5 5.061 1.375 1.714 1.00 0.00 N ATOM 65 CA GLN A 5 5.879 0.189 1.339 1.00 0.00 C ATOM 66 C GLN A 5 5.461 -0.318 -0.038 1.00 0.00 C ATOM 67 O GLN A 5 4.539 -1.095 -0.187 1.00 0.00 O ATOM 68 CB GLN A 5 5.590 -0.858 2.402 1.00 0.00 C ATOM 69 CG GLN A 5 6.566 -0.694 3.574 1.00 0.00 C ATOM 70 CD GLN A 5 6.369 0.671 4.233 1.00 0.00 C ATOM 71 OE1 GLN A 5 5.667 0.789 5.218 1.00 0.00 O ATOM 72 NE2 GLN A 5 6.968 1.714 3.730 1.00 0.00 N ATOM 0 H GLN A 5 5.572 2.117 2.192 1.00 0.00 H new ATOM 0 HA GLN A 5 6.942 0.425 1.288 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.564 -0.757 2.755 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.684 -1.857 1.976 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.405 -1.486 4.305 1.00 0.00 H new ATOM 0 HG3 GLN A 5 7.592 -0.791 3.219 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.557 1.614 2.903 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.848 2.630 4.163 1.00 0.00 H new ATOM 81 N ASP A 6 6.141 0.137 -1.036 1.00 0.00 N ATOM 82 CA ASP A 6 5.823 -0.273 -2.438 1.00 0.00 C ATOM 83 C ASP A 6 5.986 -1.786 -2.610 1.00 0.00 C ATOM 84 O ASP A 6 5.163 -2.446 -3.212 1.00 0.00 O ATOM 85 CB ASP A 6 6.843 0.473 -3.295 1.00 0.00 C ATOM 86 CG ASP A 6 6.229 1.776 -3.809 1.00 0.00 C ATOM 87 OD1 ASP A 6 6.052 2.681 -3.010 1.00 0.00 O ATOM 88 OD2 ASP A 6 5.946 1.848 -4.994 1.00 0.00 O ATOM 0 H ASP A 6 6.921 0.789 -0.949 1.00 0.00 H new ATOM 0 HA ASP A 6 4.795 -0.039 -2.713 1.00 0.00 H new ATOM 0 HB2 ASP A 6 7.737 0.687 -2.710 1.00 0.00 H new ATOM 0 HB3 ASP A 6 7.153 -0.150 -4.134 1.00 0.00 H new ATOM 93 N TRP A 7 7.041 -2.333 -2.085 1.00 0.00 N ATOM 94 CA TRP A 7 7.266 -3.806 -2.211 1.00 0.00 C ATOM 95 C TRP A 7 6.419 -4.553 -1.186 1.00 0.00 C ATOM 96 O TRP A 7 6.225 -5.749 -1.272 1.00 0.00 O ATOM 97 CB TRP A 7 8.757 -4.031 -1.932 1.00 0.00 C ATOM 98 CG TRP A 7 9.206 -3.195 -0.774 1.00 0.00 C ATOM 99 CD1 TRP A 7 10.050 -2.142 -0.864 1.00 0.00 C ATOM 100 CD2 TRP A 7 8.855 -3.314 0.635 1.00 0.00 C ATOM 101 NE1 TRP A 7 10.244 -1.611 0.397 1.00 0.00 N ATOM 102 CE2 TRP A 7 9.526 -2.297 1.355 1.00 0.00 C ATOM 103 CE3 TRP A 7 8.026 -4.196 1.351 1.00 0.00 C ATOM 104 CZ2 TRP A 7 9.383 -2.164 2.735 1.00 0.00 C ATOM 105 CZ3 TRP A 7 7.877 -4.062 2.741 1.00 0.00 C ATOM 106 CH2 TRP A 7 8.554 -3.048 3.431 1.00 0.00 C ATOM 0 H TRP A 7 7.763 -1.827 -1.571 1.00 0.00 H new ATOM 0 HA TRP A 7 6.986 -4.173 -3.198 1.00 0.00 H new ATOM 0 HB2 TRP A 7 8.938 -5.085 -1.719 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.341 -3.780 -2.818 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.500 -1.775 -1.775 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.844 -0.810 0.595 1.00 0.00 H new ATOM 0 HE3 TRP A 7 7.500 -4.982 0.828 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 9.909 -1.383 3.263 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 7.237 -4.744 3.281 1.00 0.00 H new ATOM 0 HH2 TRP A 7 8.435 -2.950 4.500 1.00 0.00 H new ATOM 117 N GLY A 8 5.925 -3.852 -0.208 1.00 0.00 N ATOM 118 CA GLY A 8 5.102 -4.510 0.840 1.00 0.00 C ATOM 119 C GLY A 8 3.670 -3.979 0.789 1.00 0.00 C ATOM 120 O GLY A 8 3.232 -3.263 1.667 1.00 0.00 O ATOM 0 H GLY A 8 6.056 -2.848 -0.089 1.00 0.00 H new ATOM 0 HA2 GLY A 8 5.104 -5.590 0.691 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.533 -4.323 1.823 1.00 0.00 H new ATOM 124 N HIS A 9 2.935 -4.327 -0.234 1.00 0.00 N ATOM 125 CA HIS A 9 1.527 -3.849 -0.343 1.00 0.00 C ATOM 126 C HIS A 9 0.571 -4.916 0.197 1.00 0.00 C ATOM 127 O HIS A 9 0.924 -6.072 0.328 1.00 0.00 O ATOM 128 CB HIS A 9 1.290 -3.643 -1.839 1.00 0.00 C ATOM 129 CG HIS A 9 1.664 -2.240 -2.234 1.00 0.00 C ATOM 130 ND1 HIS A 9 1.673 -1.829 -3.558 1.00 0.00 N ATOM 131 CD2 HIS A 9 2.041 -1.142 -1.499 1.00 0.00 C ATOM 132 CE1 HIS A 9 2.042 -0.536 -3.579 1.00 0.00 C ATOM 133 NE2 HIS A 9 2.279 -0.068 -2.351 1.00 0.00 N ATOM 0 H HIS A 9 3.250 -4.923 -1.000 1.00 0.00 H new ATOM 0 HA HIS A 9 1.357 -2.937 0.228 1.00 0.00 H new ATOM 0 HB2 HIS A 9 1.880 -4.359 -2.411 1.00 0.00 H new ATOM 0 HB3 HIS A 9 0.243 -3.830 -2.078 1.00 0.00 H new ATOM 0 HD2 HIS A 9 2.138 -1.116 -0.424 1.00 0.00 H new ATOM 0 HE1 HIS A 9 2.135 0.053 -4.480 1.00 0.00 H new ATOM 0 HE2 HIS A 9 2.572 0.874 -2.093 1.00 0.00 H new ATOM 141 N HIS A 10 -0.637 -4.541 0.510 1.00 0.00 N ATOM 142 CA HIS A 10 -1.612 -5.536 1.039 1.00 0.00 C ATOM 143 C HIS A 10 -2.696 -5.815 -0.005 1.00 0.00 C ATOM 144 O HIS A 10 -2.611 -6.758 -0.768 1.00 0.00 O ATOM 145 CB HIS A 10 -2.211 -4.876 2.283 1.00 0.00 C ATOM 146 CG HIS A 10 -1.139 -4.705 3.326 1.00 0.00 C ATOM 147 ND1 HIS A 10 -0.330 -5.754 3.734 1.00 0.00 N ATOM 148 CD2 HIS A 10 -0.729 -3.612 4.051 1.00 0.00 C ATOM 149 CE1 HIS A 10 0.516 -5.274 4.666 1.00 0.00 C ATOM 150 NE2 HIS A 10 0.314 -3.975 4.897 1.00 0.00 N ATOM 0 H HIS A 10 -0.992 -3.589 0.423 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.147 -6.494 1.273 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.639 -3.908 2.024 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.023 -5.488 2.677 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.152 -2.621 3.975 1.00 0.00 H new ATOM 0 HE1 HIS A 10 1.267 -5.868 5.166 1.00 0.00 H new ATOM 0 HE2 HIS A 10 0.816 -3.377 5.553 1.00 0.00 H new ATOM 158 N ARG A 11 -3.707 -4.999 -0.051 1.00 0.00 N ATOM 159 CA ARG A 11 -4.795 -5.206 -1.049 1.00 0.00 C ATOM 160 C ARG A 11 -5.863 -4.123 -0.883 1.00 0.00 C ATOM 161 O ARG A 11 -6.985 -4.393 -0.505 1.00 0.00 O ATOM 162 CB ARG A 11 -5.373 -6.590 -0.738 1.00 0.00 C ATOM 163 CG ARG A 11 -5.818 -6.651 0.723 1.00 0.00 C ATOM 164 CD ARG A 11 -5.752 -8.102 1.212 1.00 0.00 C ATOM 165 NE ARG A 11 -6.473 -8.105 2.516 1.00 0.00 N ATOM 166 CZ ARG A 11 -7.780 -8.088 2.546 1.00 0.00 C ATOM 167 NH1 ARG A 11 -8.463 -8.100 1.434 1.00 0.00 N ATOM 168 NH2 ARG A 11 -8.406 -8.056 3.692 1.00 0.00 N ATOM 0 H ARG A 11 -3.830 -4.193 0.561 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.433 -5.146 -2.076 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.219 -6.796 -1.394 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -4.625 -7.358 -0.932 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.177 -6.019 1.337 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.833 -6.267 0.822 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.222 -8.780 0.500 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.720 -8.431 1.331 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.945 -8.120 3.389 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.977 -8.123 0.537 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.483 -8.087 1.462 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -7.875 -8.044 4.563 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.426 -8.043 3.716 1.00 0.00 H new ATOM 182 N CYS A 12 -5.517 -2.894 -1.156 1.00 0.00 N ATOM 183 CA CYS A 12 -6.510 -1.793 -1.010 1.00 0.00 C ATOM 184 C CYS A 12 -7.555 -1.866 -2.125 1.00 0.00 C ATOM 185 O CYS A 12 -7.594 -2.802 -2.898 1.00 0.00 O ATOM 186 CB CYS A 12 -5.693 -0.505 -1.128 1.00 0.00 C ATOM 187 SG CYS A 12 -4.410 -0.480 0.145 1.00 0.00 S ATOM 0 H CYS A 12 -4.591 -2.606 -1.473 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.051 -1.851 -0.065 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -5.239 -0.440 -2.117 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -6.345 0.362 -1.019 1.00 0.00 H new ATOM 192 N THR A 13 -8.404 -0.880 -2.209 1.00 0.00 N ATOM 193 CA THR A 13 -9.449 -0.882 -3.269 1.00 0.00 C ATOM 194 C THR A 13 -9.015 0.014 -4.434 1.00 0.00 C ATOM 195 O THR A 13 -9.820 0.716 -5.013 1.00 0.00 O ATOM 196 CB THR A 13 -10.696 -0.318 -2.588 1.00 0.00 C ATOM 197 OG1 THR A 13 -10.822 -0.884 -1.291 1.00 0.00 O ATOM 198 CG2 THR A 13 -11.936 -0.660 -3.418 1.00 0.00 C ATOM 0 H THR A 13 -8.419 -0.071 -1.588 1.00 0.00 H new ATOM 0 HA THR A 13 -9.625 -1.875 -3.682 1.00 0.00 H new ATOM 0 HB THR A 13 -10.605 0.765 -2.506 1.00 0.00 H new ATOM 0 HG1 THR A 13 -11.620 -0.522 -0.852 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.823 -0.257 -2.930 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.839 -0.225 -4.413 1.00 0.00 H new ATOM 0 HG23 THR A 13 -12.029 -1.743 -3.503 1.00 0.00 H new HETATM 206 N NH2 A 14 -7.761 0.023 -4.801 1.00 0.00 N TER 209 NH2 A 14