USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, 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 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 88 N CYS A 8 1.823 5.157 -1.827 1.00 0.00 N ATOM 89 CA CYS A 8 0.834 6.161 -2.188 1.00 0.00 C ATOM 90 C CYS A 8 1.300 7.517 -1.672 1.00 0.00 C ATOM 91 O CYS A 8 1.989 7.596 -0.655 1.00 0.00 O ATOM 92 CB CYS A 8 -0.548 5.795 -1.620 1.00 0.00 C ATOM 93 SG CYS A 8 -1.753 7.060 -2.088 1.00 0.00 S ATOM 0 HA CYS A 8 0.735 6.204 -3.273 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.862 4.822 -1.999 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.496 5.713 -0.534 1.00 0.00 H new ATOM 98 N GLY A 9 0.958 8.578 -2.388 1.00 0.00 N ATOM 99 CA GLY A 9 1.394 9.911 -1.994 1.00 0.00 C ATOM 100 C GLY A 9 0.934 10.256 -0.583 1.00 0.00 C ATOM 101 O GLY A 9 1.683 10.854 0.187 1.00 0.00 O ATOM 0 H GLY A 9 0.388 8.545 -3.233 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.481 9.970 -2.048 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.000 10.646 -2.696 1.00 0.00 H new ATOM 105 N GLY A 10 -0.293 9.886 -0.242 1.00 0.00 N ATOM 106 CA GLY A 10 -0.810 10.181 1.088 1.00 0.00 C ATOM 107 C GLY A 10 -0.121 9.333 2.159 1.00 0.00 C ATOM 108 O GLY A 10 0.240 9.839 3.221 1.00 0.00 O ATOM 0 H GLY A 10 -0.939 9.390 -0.855 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.664 11.238 1.310 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.884 9.996 1.111 1.00 0.00 H new ATOM 112 N VAL A 11 0.053 8.043 1.878 1.00 0.00 N ATOM 113 CA VAL A 11 0.696 7.141 2.838 1.00 0.00 C ATOM 114 C VAL A 11 1.380 5.974 2.147 1.00 0.00 C ATOM 115 O VAL A 11 1.093 5.665 0.997 1.00 0.00 O ATOM 116 CB VAL A 11 -0.346 6.554 3.781 1.00 0.00 C ATOM 117 CG1 VAL A 11 -0.435 7.402 5.050 1.00 0.00 C ATOM 118 CG2 VAL A 11 -1.708 6.537 3.083 1.00 0.00 C ATOM 0 H VAL A 11 -0.237 7.601 1.006 1.00 0.00 H new ATOM 0 HA VAL A 11 1.435 7.733 3.377 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.057 5.538 4.049 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -1.182 6.977 5.720 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.534 7.414 5.548 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -0.721 8.421 4.788 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.456 6.117 3.755 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.992 7.554 2.814 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.647 5.927 2.182 1.00 0.00 H new ATOM 128 N PRO A 12 2.228 5.276 2.846 1.00 0.00 N ATOM 129 CA PRO A 12 2.882 4.078 2.292 1.00 0.00 C ATOM 130 C PRO A 12 1.946 2.882 2.453 1.00 0.00 C ATOM 131 O PRO A 12 1.509 2.567 3.560 1.00 0.00 O ATOM 132 CB PRO A 12 4.137 3.941 3.145 1.00 0.00 C ATOM 133 CG PRO A 12 3.765 4.513 4.477 1.00 0.00 C ATOM 134 CD PRO A 12 2.657 5.546 4.225 1.00 0.00 C ATOM 0 HA PRO A 12 3.120 4.139 1.230 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.441 2.898 3.234 1.00 0.00 H new ATOM 0 HB3 PRO A 12 4.975 4.481 2.704 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.417 3.730 5.150 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.628 4.980 4.951 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.834 5.429 4.930 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.028 6.565 4.336 1.00 0.00 H new ATOM 142 N CYS A 13 1.621 2.249 1.344 1.00 0.00 N ATOM 143 CA CYS A 13 0.704 1.109 1.352 1.00 0.00 C ATOM 144 C CYS A 13 1.433 -0.158 0.901 1.00 0.00 C ATOM 145 O CYS A 13 1.831 -0.270 -0.250 1.00 0.00 O ATOM 146 CB CYS A 13 -0.454 1.408 0.395 1.00 0.00 C ATOM 147 SG CYS A 13 -1.848 0.300 0.724 1.00 0.00 S ATOM 0 H CYS A 13 1.975 2.499 0.421 1.00 0.00 H new ATOM 0 HA CYS A 13 0.325 0.950 2.361 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.770 2.445 0.510 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.122 1.288 -0.636 1.00 0.00 H new ATOM 152 N LYS A 14 1.606 -1.117 1.799 1.00 0.00 N ATOM 153 CA LYS A 14 2.312 -2.336 1.426 1.00 0.00 C ATOM 154 C LYS A 14 1.679 -2.950 0.186 1.00 0.00 C ATOM 155 O LYS A 14 2.371 -3.232 -0.794 1.00 0.00 O ATOM 156 CB LYS A 14 2.262 -3.337 2.580 1.00 0.00 C ATOM 157 CG LYS A 14 3.025 -4.603 2.191 1.00 0.00 C ATOM 158 CD LYS A 14 3.002 -5.596 3.356 1.00 0.00 C ATOM 159 CE LYS A 14 3.765 -6.861 2.962 1.00 0.00 C ATOM 160 NZ LYS A 14 3.757 -7.823 4.100 1.00 0.00 N ATOM 0 H LYS A 14 1.278 -1.080 2.764 1.00 0.00 H new ATOM 0 HA LYS A 14 3.351 -2.089 1.208 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.700 -2.897 3.476 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.227 -3.582 2.818 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.574 -5.054 1.307 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.054 -4.354 1.932 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.454 -5.146 4.240 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.973 -5.845 3.616 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.306 -7.316 2.084 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.791 -6.610 2.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.276 -8.683 3.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.214 -7.387 4.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.775 -8.071 4.338 1.00 0.00 H new ATOM 174 N PHE A 15 0.362 -3.106 0.214 1.00 0.00 N ATOM 175 CA PHE A 15 -0.364 -3.650 -0.928 1.00 0.00 C ATOM 176 C PHE A 15 -1.864 -3.508 -0.705 1.00 0.00 C ATOM 177 O PHE A 15 -2.467 -4.299 0.017 1.00 0.00 O ATOM 178 CB PHE A 15 -0.006 -5.123 -1.130 1.00 0.00 C ATOM 179 CG PHE A 15 -0.809 -5.684 -2.279 1.00 0.00 C ATOM 180 CD1 PHE A 15 -0.422 -5.421 -3.599 1.00 0.00 C ATOM 181 CD2 PHE A 15 -1.941 -6.468 -2.023 1.00 0.00 C ATOM 182 CE1 PHE A 15 -1.166 -5.944 -4.664 1.00 0.00 C ATOM 183 CE2 PHE A 15 -2.685 -6.990 -3.088 1.00 0.00 C ATOM 184 CZ PHE A 15 -2.298 -6.728 -4.407 1.00 0.00 C ATOM 0 H PHE A 15 -0.225 -2.864 1.012 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.081 -3.093 -1.821 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.060 -5.224 -1.334 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.211 -5.686 -0.220 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.450 -4.815 -3.796 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.240 -6.670 -1.005 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.867 -5.743 -5.682 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.558 -7.595 -2.891 1.00 0.00 H new ATOM 0 HZ PHE A 15 -2.873 -7.131 -5.228 1.00 0.00 H new ATOM 194 N GLY A 16 -2.460 -2.496 -1.325 1.00 0.00 N ATOM 195 CA GLY A 16 -3.890 -2.262 -1.174 1.00 0.00 C ATOM 196 C GLY A 16 -4.343 -1.070 -2.006 1.00 0.00 C ATOM 197 O GLY A 16 -3.658 -0.654 -2.939 1.00 0.00 O ATOM 0 H GLY A 16 -1.980 -1.831 -1.931 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.441 -3.152 -1.478 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.124 -2.086 -0.124 1.00 0.00 H new ATOM 201 N CYS A 17 -5.507 -0.529 -1.665 1.00 0.00 N ATOM 202 CA CYS A 17 -6.055 0.614 -2.388 1.00 0.00 C ATOM 203 C CYS A 17 -5.812 1.902 -1.607 1.00 0.00 C ATOM 204 O CYS A 17 -6.047 1.956 -0.401 1.00 0.00 O ATOM 205 CB CYS A 17 -7.559 0.421 -2.583 1.00 0.00 C ATOM 206 SG CYS A 17 -7.859 -1.128 -3.468 1.00 0.00 S ATOM 0 H CYS A 17 -6.088 -0.861 -0.895 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.561 0.686 -3.357 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.062 0.403 -1.616 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -7.974 1.259 -3.143 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.138 -1.293 -3.632 1.00 0.00 H new ATOM 211 N CYS A 18 -5.349 2.940 -2.296 1.00 0.00 N ATOM 212 CA CYS A 18 -5.094 4.215 -1.635 1.00 0.00 C ATOM 213 C CYS A 18 -6.218 5.203 -1.925 1.00 0.00 C ATOM 214 O CYS A 18 -6.377 5.668 -3.053 1.00 0.00 O ATOM 215 CB CYS A 18 -3.767 4.806 -2.116 1.00 0.00 C ATOM 216 SG CYS A 18 -3.486 6.392 -1.292 1.00 0.00 S ATOM 0 H CYS A 18 -5.145 2.926 -3.295 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.044 4.035 -0.561 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.949 4.119 -1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.787 4.943 -3.197 1.00 0.00 H new ATOM 221 N ARG A 19 -6.995 5.524 -0.895 1.00 0.00 N ATOM 222 CA ARG A 19 -8.099 6.465 -1.051 1.00 0.00 C ATOM 223 C ARG A 19 -8.170 7.404 0.151 1.00 0.00 C ATOM 224 O ARG A 19 -7.859 7.007 1.274 1.00 0.00 O ATOM 225 CB ARG A 19 -9.422 5.708 -1.184 1.00 0.00 C ATOM 226 CG ARG A 19 -9.391 4.846 -2.450 1.00 0.00 C ATOM 227 CD ARG A 19 -10.693 4.050 -2.557 1.00 0.00 C ATOM 228 NE ARG A 19 -11.819 4.951 -2.782 1.00 0.00 N ATOM 229 CZ ARG A 19 -13.079 4.511 -2.799 1.00 0.00 C ATOM 230 NH1 ARG A 19 -13.348 3.245 -2.609 1.00 0.00 N ATOM 231 NH2 ARG A 19 -14.052 5.355 -3.005 1.00 0.00 N ATOM 0 H ARG A 19 -6.883 5.151 0.048 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.926 7.052 -1.953 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.584 5.081 -0.308 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.253 6.412 -1.230 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.265 5.477 -3.330 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.539 4.167 -2.420 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.623 3.333 -3.375 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.853 3.477 -1.644 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.638 5.944 -2.930 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.591 2.582 -2.445 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.315 2.921 -2.624 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.847 6.343 -3.152 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.018 5.027 -3.019 1.00 0.00 H new ATOM 245 N GLU A 20 -8.589 8.644 -0.093 1.00 0.00 N ATOM 246 CA GLU A 20 -8.709 9.630 0.979 1.00 0.00 C ATOM 247 C GLU A 20 -7.459 9.647 1.854 1.00 0.00 C ATOM 248 O GLU A 20 -7.552 9.688 3.081 1.00 0.00 O ATOM 249 CB GLU A 20 -9.929 9.312 1.845 1.00 0.00 C ATOM 250 CG GLU A 20 -11.204 9.458 1.012 1.00 0.00 C ATOM 251 CD GLU A 20 -12.421 9.109 1.862 1.00 0.00 C ATOM 252 OE1 GLU A 20 -12.228 8.674 2.986 1.00 0.00 O ATOM 253 OE2 GLU A 20 -13.527 9.283 1.378 1.00 0.00 O ATOM 0 H GLU A 20 -8.850 8.988 -1.017 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.826 10.612 0.521 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.854 8.298 2.238 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.964 9.984 2.702 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.290 10.479 0.639 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.157 8.803 0.142 1.00 0.00 H new ATOM 260 N ASP A 21 -6.293 9.612 1.219 1.00 0.00 N ATOM 261 CA ASP A 21 -5.035 9.624 1.959 1.00 0.00 C ATOM 262 C ASP A 21 -5.013 8.494 2.983 1.00 0.00 C ATOM 263 O ASP A 21 -4.570 8.676 4.118 1.00 0.00 O ATOM 264 CB ASP A 21 -4.867 10.968 2.673 1.00 0.00 C ATOM 265 CG ASP A 21 -3.443 11.113 3.202 1.00 0.00 C ATOM 266 OD1 ASP A 21 -2.734 10.120 3.229 1.00 0.00 O ATOM 267 OD2 ASP A 21 -3.080 12.217 3.574 1.00 0.00 O ATOM 0 H ASP A 21 -6.191 9.575 0.205 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.214 9.481 1.257 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.091 11.783 1.985 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -5.577 11.041 3.497 1.00 0.00 H new ATOM 272 N ARG A 22 -5.497 7.326 2.579 1.00 0.00 N ATOM 273 CA ARG A 22 -5.526 6.174 3.473 1.00 0.00 C ATOM 274 C ARG A 22 -5.282 4.880 2.701 1.00 0.00 C ATOM 275 O ARG A 22 -5.881 4.649 1.651 1.00 0.00 O ATOM 276 CB ARG A 22 -6.876 6.099 4.187 1.00 0.00 C ATOM 277 CG ARG A 22 -6.879 4.907 5.147 1.00 0.00 C ATOM 278 CD ARG A 22 -8.203 4.867 5.911 1.00 0.00 C ATOM 279 NE ARG A 22 -8.212 3.746 6.846 1.00 0.00 N ATOM 280 CZ ARG A 22 -8.510 2.504 6.456 1.00 0.00 C ATOM 281 NH1 ARG A 22 -8.808 2.246 5.206 1.00 0.00 N ATOM 282 NH2 ARG A 22 -8.507 1.534 7.329 1.00 0.00 N ATOM 0 H ARG A 22 -5.872 7.151 1.647 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.732 6.295 4.209 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.061 7.022 4.736 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.680 5.995 3.458 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.740 3.980 4.592 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.047 4.988 5.846 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.348 5.802 6.452 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -9.033 4.772 5.211 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.984 3.916 7.826 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -8.814 2.998 4.517 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -9.034 1.293 4.922 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.278 1.726 8.304 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.734 0.584 7.036 1.00 0.00 H new ATOM 296 N CYS A 23 -4.402 4.037 3.233 1.00 0.00 N ATOM 297 CA CYS A 23 -4.093 2.765 2.591 1.00 0.00 C ATOM 298 C CYS A 23 -4.969 1.656 3.166 1.00 0.00 C ATOM 299 O CYS A 23 -4.832 1.278 4.328 1.00 0.00 O ATOM 300 CB CYS A 23 -2.610 2.435 2.787 1.00 0.00 C ATOM 301 SG CYS A 23 -2.346 0.642 2.656 1.00 0.00 S ATOM 0 H CYS A 23 -3.894 4.210 4.100 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.299 2.844 1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.012 2.954 2.038 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.277 2.789 3.762 1.00 0.00 H new ATOM 306 N ARG A 24 -5.877 1.144 2.337 1.00 0.00 N ATOM 307 CA ARG A 24 -6.786 0.085 2.764 1.00 0.00 C ATOM 308 C ARG A 24 -6.404 -1.250 2.142 1.00 0.00 C ATOM 309 O ARG A 24 -6.223 -1.351 0.928 1.00 0.00 O ATOM 310 CB ARG A 24 -8.223 0.420 2.358 1.00 0.00 C ATOM 311 CG ARG A 24 -9.142 -0.747 2.738 1.00 0.00 C ATOM 312 CD ARG A 24 -10.595 -0.383 2.435 1.00 0.00 C ATOM 313 NE ARG A 24 -10.758 -0.111 1.010 1.00 0.00 N ATOM 314 CZ ARG A 24 -11.888 0.396 0.515 1.00 0.00 C ATOM 315 NH1 ARG A 24 -12.902 0.664 1.298 1.00 0.00 N ATOM 316 NH2 ARG A 24 -11.982 0.631 -0.765 1.00 0.00 N ATOM 0 H ARG A 24 -6.002 1.444 1.370 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.713 0.010 3.849 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.550 1.333 2.856 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.276 0.605 1.285 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.858 -1.641 2.183 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.029 -0.980 3.797 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.252 -1.199 2.735 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.888 0.492 3.016 1.00 0.00 H new ATOM 0 HE ARG A 24 -9.986 -0.314 0.375 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.834 0.485 2.300 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.760 1.052 0.906 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.194 0.427 -1.380 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.843 1.019 -1.150 1.00 0.00 H new