USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 116 hydrogens (0 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 17 THR OG1 : rot -150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 -10.696 -2.040 -0.780 1.00 0.00 N ATOM 9 CA ASP A 2 -10.215 -3.267 -1.388 1.00 0.00 C ATOM 10 C ASP A 2 -8.711 -3.327 -1.244 1.00 0.00 C ATOM 11 O ASP A 2 -8.034 -2.305 -1.372 1.00 0.00 O ATOM 12 CB ASP A 2 -10.637 -3.316 -2.856 1.00 0.00 C ATOM 13 CG ASP A 2 -10.274 -4.609 -3.538 1.00 0.00 C ATOM 14 OD1 ASP A 2 -10.847 -5.660 -3.182 1.00 0.00 O ATOM 15 OD2 ASP A 2 -9.454 -4.594 -4.484 1.00 0.00 O ATOM 0 HA ASP A 2 -10.648 -4.133 -0.888 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -11.715 -3.169 -2.922 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -10.169 -2.488 -3.389 1.00 0.00 H new ATOM 20 N CYS A 3 -8.180 -4.475 -0.955 1.00 0.00 N ATOM 21 CA CYS A 3 -6.773 -4.562 -0.672 1.00 0.00 C ATOM 22 C CYS A 3 -5.946 -4.934 -1.875 1.00 0.00 C ATOM 23 O CYS A 3 -6.284 -5.845 -2.627 1.00 0.00 O ATOM 24 CB CYS A 3 -6.505 -5.434 0.527 1.00 0.00 C ATOM 25 SG CYS A 3 -7.495 -4.938 1.994 1.00 0.00 S ATOM 0 H CYS A 3 -8.689 -5.358 -0.908 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.442 -3.557 -0.410 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.729 -6.471 0.275 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.445 -5.388 0.776 1.00 0.00 H new ATOM 30 N ARG A 4 -4.860 -4.209 -2.053 1.00 0.00 N ATOM 31 CA ARG A 4 -3.986 -4.340 -3.205 1.00 0.00 C ATOM 32 C ARG A 4 -2.563 -4.266 -2.728 1.00 0.00 C ATOM 33 O ARG A 4 -2.312 -3.997 -1.560 1.00 0.00 O ATOM 34 CB ARG A 4 -4.230 -3.206 -4.197 1.00 0.00 C ATOM 35 CG ARG A 4 -5.661 -3.054 -4.675 1.00 0.00 C ATOM 36 CD ARG A 4 -5.756 -1.981 -5.733 1.00 0.00 C ATOM 37 NE ARG A 4 -5.235 -0.686 -5.274 1.00 0.00 N ATOM 38 CZ ARG A 4 -4.893 0.319 -6.089 1.00 0.00 C ATOM 39 NH1 ARG A 4 -5.027 0.181 -7.415 1.00 0.00 N ATOM 40 NH2 ARG A 4 -4.409 1.457 -5.586 1.00 0.00 N ATOM 0 H ARG A 4 -4.553 -3.498 -1.389 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.185 -5.290 -3.701 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -3.918 -2.269 -3.735 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -3.590 -3.362 -5.065 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.018 -4.002 -5.077 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.306 -2.801 -3.834 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.203 -2.298 -6.617 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.797 -1.864 -6.033 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.127 -0.544 -4.270 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.390 -0.690 -7.803 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.766 0.947 -8.036 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.299 1.563 -4.577 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -4.149 2.221 -6.210 1.00 0.00 H new ATOM 54 N CYS A 5 -1.633 -4.509 -3.586 1.00 0.00 N ATOM 55 CA CYS A 5 -0.285 -4.460 -3.158 1.00 0.00 C ATOM 56 C CYS A 5 0.468 -3.326 -3.792 1.00 0.00 C ATOM 57 O CYS A 5 0.430 -3.129 -5.012 1.00 0.00 O ATOM 58 CB CYS A 5 0.389 -5.798 -3.292 1.00 0.00 C ATOM 59 SG CYS A 5 -0.594 -7.167 -2.548 1.00 0.00 S ATOM 0 H CYS A 5 -1.779 -4.739 -4.569 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.281 -4.238 -2.091 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.559 -6.010 -4.347 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.367 -5.757 -2.813 1.00 0.00 H new ATOM 64 N LEU A 6 1.126 -2.579 -2.952 1.00 0.00 N ATOM 65 CA LEU A 6 1.825 -1.376 -3.328 1.00 0.00 C ATOM 66 C LEU A 6 3.272 -1.550 -2.969 1.00 0.00 C ATOM 67 O LEU A 6 3.615 -2.435 -2.185 1.00 0.00 O ATOM 68 CB LEU A 6 1.257 -0.185 -2.543 1.00 0.00 C ATOM 69 CG LEU A 6 -0.243 0.086 -2.693 1.00 0.00 C ATOM 70 CD1 LEU A 6 -0.659 1.242 -1.803 1.00 0.00 C ATOM 71 CD2 LEU A 6 -0.596 0.379 -4.143 1.00 0.00 C ATOM 0 H LEU A 6 1.195 -2.793 -1.957 1.00 0.00 H new ATOM 0 HA LEU A 6 1.710 -1.191 -4.396 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.470 -0.342 -1.486 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.797 0.712 -2.848 1.00 0.00 H new ATOM 0 HG LEU A 6 -0.786 -0.807 -2.384 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -1.727 1.424 -1.919 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.444 0.996 -0.763 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.105 2.137 -2.087 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -1.666 0.568 -4.226 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.045 1.256 -4.481 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -0.330 -0.478 -4.762 1.00 0.00 H new ATOM 83 N CYS A 7 4.122 -0.764 -3.524 1.00 0.00 N ATOM 84 CA CYS A 7 5.494 -0.879 -3.186 1.00 0.00 C ATOM 85 C CYS A 7 5.976 0.374 -2.507 1.00 0.00 C ATOM 86 O CYS A 7 5.638 1.494 -2.915 1.00 0.00 O ATOM 87 CB CYS A 7 6.348 -1.281 -4.390 1.00 0.00 C ATOM 88 SG CYS A 7 5.748 -2.788 -5.269 1.00 0.00 S ATOM 0 H CYS A 7 3.896 -0.041 -4.207 1.00 0.00 H new ATOM 0 HA CYS A 7 5.605 -1.692 -2.469 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.378 -0.450 -5.095 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.371 -1.452 -4.055 1.00 0.00 H new ATOM 93 N ARG A 8 6.696 0.180 -1.437 1.00 0.00 N ATOM 94 CA ARG A 8 7.215 1.237 -0.640 1.00 0.00 C ATOM 95 C ARG A 8 8.730 1.204 -0.726 1.00 0.00 C ATOM 96 O ARG A 8 9.375 0.339 -0.126 1.00 0.00 O ATOM 97 CB ARG A 8 6.753 1.031 0.801 1.00 0.00 C ATOM 98 CG ARG A 8 6.995 2.205 1.730 1.00 0.00 C ATOM 99 CD ARG A 8 6.430 1.919 3.117 1.00 0.00 C ATOM 100 NE ARG A 8 5.001 1.545 3.063 1.00 0.00 N ATOM 101 CZ ARG A 8 4.153 1.547 4.098 1.00 0.00 C ATOM 102 NH1 ARG A 8 4.561 1.951 5.298 1.00 0.00 N ATOM 103 NH2 ARG A 8 2.896 1.133 3.924 1.00 0.00 N ATOM 0 H ARG A 8 6.940 -0.748 -1.092 1.00 0.00 H new ATOM 0 HA ARG A 8 6.859 2.206 -0.991 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.686 0.807 0.795 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.261 0.156 1.207 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.064 2.405 1.801 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.530 3.102 1.320 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.999 1.114 3.582 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.551 2.800 3.747 1.00 0.00 H new ATOM 0 HE ARG A 8 4.629 1.260 2.157 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.524 2.261 5.432 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.911 1.951 6.084 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.586 0.817 3.005 1.00 0.00 H new ATOM 0 HH22 ARG A 8 2.246 1.133 4.710 1.00 0.00 H new ATOM 117 N ARG A 9 9.278 2.086 -1.552 1.00 0.00 N ATOM 118 CA ARG A 9 10.738 2.258 -1.746 1.00 0.00 C ATOM 119 C ARG A 9 11.424 0.995 -2.291 1.00 0.00 C ATOM 120 O ARG A 9 12.659 0.881 -2.244 1.00 0.00 O ATOM 121 CB ARG A 9 11.430 2.684 -0.453 1.00 0.00 C ATOM 122 CG ARG A 9 10.962 3.994 0.132 1.00 0.00 C ATOM 123 CD ARG A 9 11.771 4.330 1.361 1.00 0.00 C ATOM 124 NE ARG A 9 11.333 5.564 2.005 1.00 0.00 N ATOM 125 CZ ARG A 9 11.764 6.001 3.191 1.00 0.00 C ATOM 126 NH1 ARG A 9 12.659 5.305 3.876 1.00 0.00 N ATOM 127 NH2 ARG A 9 11.288 7.131 3.686 1.00 0.00 N ATOM 0 H ARG A 9 8.721 2.721 -2.124 1.00 0.00 H new ATOM 0 HA ARG A 9 10.840 3.046 -2.492 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.285 1.901 0.291 1.00 0.00 H new ATOM 0 HB3 ARG A 9 12.502 2.752 -0.640 1.00 0.00 H new ATOM 0 HG2 ARG A 9 11.062 4.788 -0.608 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.905 3.930 0.389 1.00 0.00 H new ATOM 0 HD2 ARG A 9 11.700 3.508 2.074 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.821 4.422 1.085 1.00 0.00 H new ATOM 0 HE ARG A 9 10.646 6.135 1.513 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.023 4.430 3.498 1.00 0.00 H new ATOM 0 HH12 ARG A 9 12.984 5.644 4.781 1.00 0.00 H new ATOM 0 HH21 ARG A 9 10.594 7.665 3.162 1.00 0.00 H new ATOM 0 HH22 ARG A 9 11.614 7.469 4.592 1.00 0.00 H new ATOM 141 N GLY A 10 10.644 0.084 -2.821 1.00 0.00 N ATOM 142 CA GLY A 10 11.181 -1.159 -3.331 1.00 0.00 C ATOM 143 C GLY A 10 10.604 -2.371 -2.629 1.00 0.00 C ATOM 144 O GLY A 10 10.594 -3.476 -3.191 1.00 0.00 O ATOM 0 H GLY A 10 9.632 0.178 -2.911 1.00 0.00 H new ATOM 0 HA2 GLY A 10 10.975 -1.229 -4.399 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.265 -1.158 -3.215 1.00 0.00 H new ATOM 148 N ASP A 11 10.143 -2.183 -1.412 1.00 0.00 N ATOM 149 CA ASP A 11 9.513 -3.259 -0.641 1.00 0.00 C ATOM 150 C ASP A 11 8.053 -3.313 -0.982 1.00 0.00 C ATOM 151 O ASP A 11 7.327 -2.364 -0.732 1.00 0.00 O ATOM 152 CB ASP A 11 9.696 -3.028 0.870 1.00 0.00 C ATOM 153 CG ASP A 11 8.894 -3.985 1.755 1.00 0.00 C ATOM 154 OD1 ASP A 11 9.335 -5.130 1.993 1.00 0.00 O ATOM 155 OD2 ASP A 11 7.830 -3.597 2.255 1.00 0.00 O ATOM 0 H ASP A 11 10.188 -1.290 -0.922 1.00 0.00 H new ATOM 0 HA ASP A 11 9.987 -4.207 -0.896 1.00 0.00 H new ATOM 0 HB2 ASP A 11 10.754 -3.125 1.115 1.00 0.00 H new ATOM 0 HB3 ASP A 11 9.407 -2.004 1.107 1.00 0.00 H new ATOM 160 N CYS A 12 7.626 -4.366 -1.601 1.00 0.00 N ATOM 161 CA CYS A 12 6.243 -4.471 -1.949 1.00 0.00 C ATOM 162 C CYS A 12 5.474 -5.120 -0.863 1.00 0.00 C ATOM 163 O CYS A 12 5.825 -6.202 -0.381 1.00 0.00 O ATOM 164 CB CYS A 12 6.025 -5.115 -3.283 1.00 0.00 C ATOM 165 SG CYS A 12 6.956 -4.300 -4.637 1.00 0.00 S ATOM 0 H CYS A 12 8.206 -5.159 -1.874 1.00 0.00 H new ATOM 0 HA CYS A 12 5.858 -3.457 -2.059 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.320 -6.163 -3.226 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.961 -5.096 -3.519 1.00 0.00 H new ATOM 170 N ARG A 13 4.444 -4.459 -0.476 1.00 0.00 N ATOM 171 CA ARG A 13 3.677 -4.841 0.667 1.00 0.00 C ATOM 172 C ARG A 13 2.223 -4.462 0.440 1.00 0.00 C ATOM 173 O ARG A 13 1.927 -3.474 -0.249 1.00 0.00 O ATOM 174 CB ARG A 13 4.278 -4.143 1.878 1.00 0.00 C ATOM 175 CG ARG A 13 3.801 -4.652 3.209 1.00 0.00 C ATOM 176 CD ARG A 13 4.775 -4.246 4.298 1.00 0.00 C ATOM 177 NE ARG A 13 6.134 -4.739 3.999 1.00 0.00 N ATOM 178 CZ ARG A 13 6.736 -5.781 4.579 1.00 0.00 C ATOM 179 NH1 ARG A 13 6.104 -6.506 5.509 1.00 0.00 N ATOM 180 NH2 ARG A 13 7.963 -6.119 4.199 1.00 0.00 N ATOM 0 H ARG A 13 4.100 -3.623 -0.948 1.00 0.00 H new ATOM 0 HA ARG A 13 3.704 -5.917 0.836 1.00 0.00 H new ATOM 0 HB2 ARG A 13 5.362 -4.244 1.835 1.00 0.00 H new ATOM 0 HB3 ARG A 13 4.054 -3.078 1.812 1.00 0.00 H new ATOM 0 HG2 ARG A 13 2.811 -4.252 3.427 1.00 0.00 H new ATOM 0 HG3 ARG A 13 3.707 -5.738 3.180 1.00 0.00 H new ATOM 0 HD2 ARG A 13 4.790 -3.160 4.392 1.00 0.00 H new ATOM 0 HD3 ARG A 13 4.442 -4.644 5.256 1.00 0.00 H new ATOM 0 HE ARG A 13 6.662 -4.238 3.284 1.00 0.00 H new ATOM 0 HH11 ARG A 13 5.151 -6.265 5.783 1.00 0.00 H new ATOM 0 HH12 ARG A 13 6.575 -7.299 5.944 1.00 0.00 H new ATOM 0 HH21 ARG A 13 8.437 -5.585 3.471 1.00 0.00 H new ATOM 0 HH22 ARG A 13 8.432 -6.913 4.636 1.00 0.00 H new ATOM 194 N CYS A 14 1.324 -5.229 0.978 1.00 0.00 N ATOM 195 CA CYS A 14 -0.062 -5.029 0.667 1.00 0.00 C ATOM 196 C CYS A 14 -0.769 -4.072 1.615 1.00 0.00 C ATOM 197 O CYS A 14 -0.671 -4.189 2.840 1.00 0.00 O ATOM 198 CB CYS A 14 -0.766 -6.362 0.463 1.00 0.00 C ATOM 199 SG CYS A 14 0.166 -7.476 -0.676 1.00 0.00 S ATOM 0 H CYS A 14 1.520 -5.991 1.627 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.114 -4.506 -0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.893 -6.855 1.427 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.764 -6.186 0.061 1.00 0.00 H new ATOM 204 N ILE A 15 -1.456 -3.110 1.013 1.00 0.00 N ATOM 205 CA ILE A 15 -2.127 -2.013 1.689 1.00 0.00 C ATOM 206 C ILE A 15 -3.531 -1.909 1.094 1.00 0.00 C ATOM 207 O ILE A 15 -3.745 -2.248 -0.077 1.00 0.00 O ATOM 208 CB ILE A 15 -1.349 -0.665 1.434 1.00 0.00 C ATOM 209 CG1 ILE A 15 0.092 -0.730 1.978 1.00 0.00 C ATOM 210 CG2 ILE A 15 -2.078 0.561 1.999 1.00 0.00 C ATOM 211 CD1 ILE A 15 0.195 -0.965 3.478 1.00 0.00 C ATOM 0 H ILE A 15 -1.564 -3.073 -0.001 1.00 0.00 H new ATOM 0 HA ILE A 15 -2.166 -2.190 2.764 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.308 -0.545 0.351 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.625 -1.528 1.461 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.600 0.203 1.734 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.494 1.458 1.793 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.058 0.650 1.530 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.200 0.447 3.076 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.245 -0.996 3.770 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.306 -0.155 4.008 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.280 -1.913 3.731 1.00 0.00 H new ATOM 223 N CYS A 16 -4.479 -1.466 1.855 1.00 0.00 N ATOM 224 CA CYS A 16 -5.816 -1.407 1.347 1.00 0.00 C ATOM 225 C CYS A 16 -6.163 -0.025 0.837 1.00 0.00 C ATOM 226 O CYS A 16 -5.731 0.988 1.401 1.00 0.00 O ATOM 227 CB CYS A 16 -6.811 -1.955 2.357 1.00 0.00 C ATOM 228 SG CYS A 16 -6.329 -3.608 2.991 1.00 0.00 S ATOM 0 H CYS A 16 -4.359 -1.144 2.815 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.880 -2.060 0.476 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.897 -1.260 3.192 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.796 -2.020 1.894 1.00 0.00 H new ATOM 233 N THR A 17 -6.893 0.014 -0.265 1.00 0.00 N ATOM 234 CA THR A 17 -7.247 1.244 -0.906 1.00 0.00 C ATOM 235 C THR A 17 -8.713 1.163 -1.322 1.00 0.00 C ATOM 236 O THR A 17 -9.132 0.180 -1.953 1.00 0.00 O ATOM 237 CB THR A 17 -6.405 1.428 -2.180 1.00 0.00 C ATOM 238 OG1 THR A 17 -5.034 1.067 -1.921 1.00 0.00 O ATOM 239 CG2 THR A 17 -6.451 2.871 -2.666 1.00 0.00 C ATOM 0 H THR A 17 -7.253 -0.818 -0.733 1.00 0.00 H new ATOM 0 HA THR A 17 -7.073 2.074 -0.222 1.00 0.00 H new ATOM 0 HB THR A 17 -6.823 0.782 -2.952 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.442 1.594 -2.497 1.00 0.00 H new ATOM 0 HG21 THR A 17 -5.847 2.971 -3.568 1.00 0.00 H new ATOM 0 HG22 THR A 17 -7.482 3.148 -2.887 1.00 0.00 H new ATOM 0 HG23 THR A 17 -6.057 3.529 -1.891 1.00 0.00 H new