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= -1.59 USER MOD ----------------------------------------------------------------- ATOM 88 N CYS A 8 2.279 5.080 -1.316 1.00 0.00 N ATOM 89 CA CYS A 8 1.199 5.957 -1.732 1.00 0.00 C ATOM 90 C CYS A 8 1.442 7.338 -1.134 1.00 0.00 C ATOM 91 O CYS A 8 2.050 7.457 -0.071 1.00 0.00 O ATOM 92 CB CYS A 8 -0.160 5.403 -1.285 1.00 0.00 C ATOM 93 SG CYS A 8 -1.474 6.314 -2.139 1.00 0.00 S ATOM 0 HA CYS A 8 1.180 6.023 -2.820 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.228 4.340 -1.515 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.272 5.504 -0.205 1.00 0.00 H new ATOM 98 N GLY A 9 1.003 8.379 -1.825 1.00 0.00 N ATOM 99 CA GLY A 9 1.230 9.735 -1.341 1.00 0.00 C ATOM 100 C GLY A 9 0.621 9.939 0.042 1.00 0.00 C ATOM 101 O GLY A 9 1.230 10.566 0.909 1.00 0.00 O ATOM 0 H GLY A 9 0.496 8.316 -2.708 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.301 9.935 -1.302 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.797 10.450 -2.040 1.00 0.00 H new ATOM 105 N GLY A 10 -0.579 9.410 0.247 1.00 0.00 N ATOM 106 CA GLY A 10 -1.241 9.553 1.537 1.00 0.00 C ATOM 107 C GLY A 10 -0.560 8.719 2.621 1.00 0.00 C ATOM 108 O GLY A 10 -0.406 9.171 3.754 1.00 0.00 O ATOM 0 H GLY A 10 -1.107 8.886 -0.451 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.240 10.602 1.832 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.284 9.249 1.446 1.00 0.00 H new ATOM 112 N VAL A 11 -0.171 7.493 2.273 1.00 0.00 N ATOM 113 CA VAL A 11 0.472 6.606 3.242 1.00 0.00 C ATOM 114 C VAL A 11 1.404 5.604 2.582 1.00 0.00 C ATOM 115 O VAL A 11 1.248 5.272 1.410 1.00 0.00 O ATOM 116 CB VAL A 11 -0.586 5.783 3.972 1.00 0.00 C ATOM 117 CG1 VAL A 11 -1.139 6.554 5.167 1.00 0.00 C ATOM 118 CG2 VAL A 11 -1.728 5.468 3.005 1.00 0.00 C ATOM 0 H VAL A 11 -0.287 7.095 1.341 1.00 0.00 H new ATOM 0 HA VAL A 11 1.037 7.251 3.915 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.129 4.861 4.332 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -1.892 5.950 5.673 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.329 6.781 5.860 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.592 7.483 4.822 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.488 4.880 3.519 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.169 6.398 2.647 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.342 4.901 2.158 1.00 0.00 H new ATOM 128 N PRO A 12 2.308 5.037 3.334 1.00 0.00 N ATOM 129 CA PRO A 12 3.186 3.974 2.819 1.00 0.00 C ATOM 130 C PRO A 12 2.408 2.668 2.906 1.00 0.00 C ATOM 131 O PRO A 12 1.927 2.305 3.980 1.00 0.00 O ATOM 132 CB PRO A 12 4.369 3.992 3.785 1.00 0.00 C ATOM 133 CG PRO A 12 3.792 4.451 5.086 1.00 0.00 C ATOM 134 CD PRO A 12 2.591 5.339 4.745 1.00 0.00 C ATOM 0 HA PRO A 12 3.516 4.097 1.788 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.819 3.003 3.878 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.152 4.667 3.439 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.484 3.601 5.695 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.532 5.005 5.664 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.735 5.112 5.380 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.823 6.394 4.888 1.00 0.00 H new ATOM 142 N CYS A 13 2.237 1.992 1.787 1.00 0.00 N ATOM 143 CA CYS A 13 1.450 0.758 1.801 1.00 0.00 C ATOM 144 C CYS A 13 2.078 -0.333 0.930 1.00 0.00 C ATOM 145 O CYS A 13 2.275 -0.155 -0.265 1.00 0.00 O ATOM 146 CB CYS A 13 0.030 1.078 1.310 1.00 0.00 C ATOM 147 SG CYS A 13 -1.049 -0.338 1.630 1.00 0.00 S ATOM 0 H CYS A 13 2.616 2.259 0.878 1.00 0.00 H new ATOM 0 HA CYS A 13 1.423 0.374 2.821 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.352 1.963 1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.044 1.305 0.244 1.00 0.00 H new ATOM 152 N LYS A 14 2.380 -1.476 1.532 1.00 0.00 N ATOM 153 CA LYS A 14 2.989 -2.567 0.781 1.00 0.00 C ATOM 154 C LYS A 14 2.110 -2.967 -0.399 1.00 0.00 C ATOM 155 O LYS A 14 2.593 -3.103 -1.524 1.00 0.00 O ATOM 156 CB LYS A 14 3.204 -3.772 1.697 1.00 0.00 C ATOM 157 CG LYS A 14 3.873 -4.898 0.908 1.00 0.00 C ATOM 158 CD LYS A 14 4.115 -6.095 1.833 1.00 0.00 C ATOM 159 CE LYS A 14 4.783 -7.224 1.047 1.00 0.00 C ATOM 160 NZ LYS A 14 5.026 -8.382 1.953 1.00 0.00 N ATOM 0 H LYS A 14 2.217 -1.671 2.520 1.00 0.00 H new ATOM 0 HA LYS A 14 3.951 -2.227 0.397 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.825 -3.490 2.547 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.249 -4.112 2.099 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.242 -5.194 0.070 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.818 -4.552 0.489 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.746 -5.798 2.671 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.170 -6.440 2.253 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.149 -7.527 0.214 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.725 -6.878 0.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 5.480 -9.151 1.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.647 -8.088 2.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 4.120 -8.717 2.339 1.00 0.00 H new ATOM 174 N PHE A 15 0.817 -3.138 -0.149 1.00 0.00 N ATOM 175 CA PHE A 15 -0.107 -3.504 -1.216 1.00 0.00 C ATOM 176 C PHE A 15 -1.550 -3.354 -0.749 1.00 0.00 C ATOM 177 O PHE A 15 -1.930 -3.879 0.297 1.00 0.00 O ATOM 178 CB PHE A 15 0.148 -4.942 -1.665 1.00 0.00 C ATOM 179 CG PHE A 15 -0.837 -5.314 -2.748 1.00 0.00 C ATOM 180 CD1 PHE A 15 -0.618 -4.891 -4.064 1.00 0.00 C ATOM 181 CD2 PHE A 15 -1.969 -6.077 -2.436 1.00 0.00 C ATOM 182 CE1 PHE A 15 -1.531 -5.230 -5.069 1.00 0.00 C ATOM 183 CE2 PHE A 15 -2.883 -6.416 -3.442 1.00 0.00 C ATOM 184 CZ PHE A 15 -2.662 -5.992 -4.758 1.00 0.00 C ATOM 0 H PHE A 15 0.389 -3.031 0.771 1.00 0.00 H new ATOM 0 HA PHE A 15 0.059 -2.834 -2.059 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.168 -5.043 -2.036 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.048 -5.622 -0.819 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.256 -4.303 -4.304 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.137 -6.404 -1.420 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.362 -4.903 -6.085 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.757 -7.004 -3.203 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.366 -6.254 -5.534 1.00 0.00 H new ATOM 194 N GLY A 16 -2.351 -2.640 -1.531 1.00 0.00 N ATOM 195 CA GLY A 16 -3.753 -2.435 -1.182 1.00 0.00 C ATOM 196 C GLY A 16 -4.367 -1.309 -2.006 1.00 0.00 C ATOM 197 O GLY A 16 -3.772 -0.840 -2.978 1.00 0.00 O ATOM 0 H GLY A 16 -2.059 -2.197 -2.402 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.310 -3.357 -1.348 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.836 -2.200 -0.121 1.00 0.00 H new ATOM 201 N CYS A 17 -5.558 -0.880 -1.606 1.00 0.00 N ATOM 202 CA CYS A 17 -6.255 0.194 -2.301 1.00 0.00 C ATOM 203 C CYS A 17 -5.978 1.523 -1.604 1.00 0.00 C ATOM 204 O CYS A 17 -6.327 1.700 -0.441 1.00 0.00 O ATOM 205 CB CYS A 17 -7.756 -0.096 -2.293 1.00 0.00 C ATOM 206 SG CYS A 17 -8.650 1.232 -3.130 1.00 0.00 S ATOM 0 H CYS A 17 -6.061 -1.260 -0.804 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.902 0.255 -3.330 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -7.953 -1.046 -2.789 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.110 -0.193 -1.267 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.924 0.972 -3.118 1.00 0.00 H new ATOM 211 N CYS A 18 -5.340 2.449 -2.307 1.00 0.00 N ATOM 212 CA CYS A 18 -5.026 3.739 -1.706 1.00 0.00 C ATOM 213 C CYS A 18 -6.056 4.787 -2.112 1.00 0.00 C ATOM 214 O CYS A 18 -6.079 5.246 -3.255 1.00 0.00 O ATOM 215 CB CYS A 18 -3.627 4.190 -2.135 1.00 0.00 C ATOM 216 SG CYS A 18 -3.183 5.704 -1.250 1.00 0.00 S ATOM 0 H CYS A 18 -5.035 2.336 -3.274 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.051 3.630 -0.622 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.900 3.406 -1.924 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.604 4.365 -3.211 1.00 0.00 H new ATOM 221 N ARG A 19 -6.901 5.162 -1.158 1.00 0.00 N ATOM 222 CA ARG A 19 -7.935 6.159 -1.399 1.00 0.00 C ATOM 223 C ARG A 19 -8.070 7.073 -0.185 1.00 0.00 C ATOM 224 O ARG A 19 -7.777 6.665 0.937 1.00 0.00 O ATOM 225 CB ARG A 19 -9.274 5.475 -1.677 1.00 0.00 C ATOM 226 CG ARG A 19 -9.177 4.672 -2.975 1.00 0.00 C ATOM 227 CD ARG A 19 -10.470 3.879 -3.181 1.00 0.00 C ATOM 228 NE ARG A 19 -11.594 4.790 -3.367 1.00 0.00 N ATOM 229 CZ ARG A 19 -12.855 4.351 -3.403 1.00 0.00 C ATOM 230 NH1 ARG A 19 -13.125 3.078 -3.270 1.00 0.00 N ATOM 231 NH2 ARG A 19 -13.830 5.203 -3.569 1.00 0.00 N ATOM 0 H ARG A 19 -6.889 4.789 -0.209 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.652 6.753 -2.268 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.537 4.817 -0.849 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.066 6.220 -1.756 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.010 5.342 -3.818 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.325 3.994 -2.933 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.372 3.228 -4.050 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.652 3.236 -2.320 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.412 5.788 -3.472 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.368 2.407 -3.137 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.092 2.756 -3.299 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.627 6.197 -3.670 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.795 4.874 -3.597 1.00 0.00 H new ATOM 245 N GLU A 20 -8.518 8.301 -0.413 1.00 0.00 N ATOM 246 CA GLU A 20 -8.687 9.249 0.681 1.00 0.00 C ATOM 247 C GLU A 20 -7.402 9.355 1.499 1.00 0.00 C ATOM 248 O GLU A 20 -7.440 9.475 2.724 1.00 0.00 O ATOM 249 CB GLU A 20 -9.838 8.799 1.584 1.00 0.00 C ATOM 250 CG GLU A 20 -11.161 8.940 0.827 1.00 0.00 C ATOM 251 CD GLU A 20 -12.295 8.323 1.635 1.00 0.00 C ATOM 252 OE1 GLU A 20 -12.005 7.614 2.585 1.00 0.00 O ATOM 253 OE2 GLU A 20 -13.441 8.566 1.294 1.00 0.00 O ATOM 0 H GLU A 20 -8.768 8.661 -1.334 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.917 10.228 0.261 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.691 7.764 1.892 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.860 9.401 2.492 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.370 9.993 0.638 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.087 8.450 -0.144 1.00 0.00 H new ATOM 260 N ASP A 21 -6.269 9.315 0.806 1.00 0.00 N ATOM 261 CA ASP A 21 -4.965 9.413 1.453 1.00 0.00 C ATOM 262 C ASP A 21 -4.764 8.306 2.488 1.00 0.00 C ATOM 263 O ASP A 21 -3.991 8.465 3.434 1.00 0.00 O ATOM 264 CB ASP A 21 -4.821 10.776 2.134 1.00 0.00 C ATOM 265 CG ASP A 21 -4.715 11.877 1.086 1.00 0.00 C ATOM 266 OD1 ASP A 21 -4.495 11.551 -0.069 1.00 0.00 O ATOM 267 OD2 ASP A 21 -4.858 13.032 1.453 1.00 0.00 O ATOM 0 H ASP A 21 -6.227 9.215 -0.208 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.204 9.300 0.681 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.679 10.960 2.781 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.935 10.782 2.770 1.00 0.00 H new ATOM 272 N ARG A 22 -5.440 7.179 2.295 1.00 0.00 N ATOM 273 CA ARG A 22 -5.304 6.051 3.212 1.00 0.00 C ATOM 274 C ARG A 22 -5.274 4.733 2.439 1.00 0.00 C ATOM 275 O ARG A 22 -5.932 4.597 1.409 1.00 0.00 O ATOM 276 CB ARG A 22 -6.458 6.041 4.216 1.00 0.00 C ATOM 277 CG ARG A 22 -6.349 7.266 5.128 1.00 0.00 C ATOM 278 CD ARG A 22 -7.589 7.358 6.018 1.00 0.00 C ATOM 279 NE ARG A 22 -8.771 7.653 5.214 1.00 0.00 N ATOM 280 CZ ARG A 22 -9.986 7.736 5.762 1.00 0.00 C ATOM 281 NH1 ARG A 22 -10.153 7.553 7.047 1.00 0.00 N ATOM 282 NH2 ARG A 22 -11.015 8.010 5.008 1.00 0.00 N ATOM 0 H ARG A 22 -6.083 7.021 1.519 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.365 6.160 3.754 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.413 6.049 3.690 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.430 5.128 4.810 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.452 7.194 5.744 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.252 8.171 4.528 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -7.731 6.419 6.554 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.449 8.135 6.769 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.667 7.799 4.210 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.350 7.345 7.641 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -11.086 7.619 7.455 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.888 8.159 4.007 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.946 8.075 5.420 1.00 0.00 H new ATOM 296 N CYS A 23 -4.513 3.764 2.942 1.00 0.00 N ATOM 297 CA CYS A 23 -4.424 2.468 2.275 1.00 0.00 C ATOM 298 C CYS A 23 -5.298 1.436 2.984 1.00 0.00 C ATOM 299 O CYS A 23 -5.119 1.163 4.172 1.00 0.00 O ATOM 300 CB CYS A 23 -2.971 1.977 2.233 1.00 0.00 C ATOM 301 SG CYS A 23 -2.926 0.375 1.380 1.00 0.00 S ATOM 0 H CYS A 23 -3.958 3.848 3.794 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.783 2.592 1.253 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.342 2.700 1.714 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.575 1.879 3.244 1.00 0.00 H new ATOM 306 N ARG A 24 -6.249 0.878 2.244 1.00 0.00 N ATOM 307 CA ARG A 24 -7.164 -0.116 2.790 1.00 0.00 C ATOM 308 C ARG A 24 -7.242 -1.325 1.865 1.00 0.00 C ATOM 309 O ARG A 24 -7.294 -1.174 0.645 1.00 0.00 O ATOM 310 CB ARG A 24 -8.559 0.492 2.928 1.00 0.00 C ATOM 311 CG ARG A 24 -9.468 -0.455 3.701 1.00 0.00 C ATOM 312 CD ARG A 24 -10.887 0.113 3.711 1.00 0.00 C ATOM 313 NE ARG A 24 -11.716 -0.645 4.633 1.00 0.00 N ATOM 314 CZ ARG A 24 -13.008 -0.364 4.815 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.577 0.617 4.161 1.00 0.00 N ATOM 316 NH2 ARG A 24 -13.713 -1.078 5.651 1.00 0.00 N ATOM 0 H ARG A 24 -6.406 1.098 1.261 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.796 -0.430 3.767 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.497 1.451 3.443 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.979 0.687 1.941 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.461 -1.443 3.240 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.104 -0.577 4.721 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.866 1.162 4.005 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.312 0.072 2.708 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.298 -1.414 5.156 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.032 1.176 3.504 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.565 0.823 4.308 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.276 -1.846 6.161 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.701 -0.868 5.794 1.00 0.00 H new