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 2.050 5.055 -1.606 1.00 0.00 N ATOM 89 CA CYS A 8 1.030 6.034 -1.949 1.00 0.00 C ATOM 90 C CYS A 8 1.447 7.386 -1.392 1.00 0.00 C ATOM 91 O CYS A 8 2.064 7.460 -0.330 1.00 0.00 O ATOM 92 CB CYS A 8 -0.335 5.627 -1.383 1.00 0.00 C ATOM 93 SG CYS A 8 -1.616 6.680 -2.111 1.00 0.00 S ATOM 0 HA CYS A 8 0.935 6.089 -3.033 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.538 4.580 -1.606 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.337 5.728 -0.298 1.00 0.00 H new ATOM 98 N GLY A 9 1.133 8.456 -2.109 1.00 0.00 N ATOM 99 CA GLY A 9 1.517 9.783 -1.649 1.00 0.00 C ATOM 100 C GLY A 9 0.921 10.062 -0.277 1.00 0.00 C ATOM 101 O GLY A 9 1.577 10.647 0.586 1.00 0.00 O ATOM 0 H GLY A 9 0.624 8.434 -2.993 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.603 9.859 -1.603 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.175 10.535 -2.361 1.00 0.00 H new ATOM 105 N GLY A 10 -0.319 9.635 -0.078 1.00 0.00 N ATOM 106 CA GLY A 10 -0.984 9.845 1.200 1.00 0.00 C ATOM 107 C GLY A 10 -0.378 8.973 2.298 1.00 0.00 C ATOM 108 O GLY A 10 -0.224 9.417 3.435 1.00 0.00 O ATOM 0 H GLY A 10 -0.879 9.147 -0.777 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.906 10.895 1.483 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.046 9.620 1.100 1.00 0.00 H new ATOM 112 N VAL A 11 -0.047 7.725 1.960 1.00 0.00 N ATOM 113 CA VAL A 11 0.524 6.805 2.946 1.00 0.00 C ATOM 114 C VAL A 11 1.434 5.756 2.315 1.00 0.00 C ATOM 115 O VAL A 11 1.301 5.423 1.140 1.00 0.00 O ATOM 116 CB VAL A 11 -0.591 6.027 3.642 1.00 0.00 C ATOM 117 CG1 VAL A 11 -1.122 6.801 4.842 1.00 0.00 C ATOM 118 CG2 VAL A 11 -1.728 5.791 2.644 1.00 0.00 C ATOM 0 H VAL A 11 -0.162 7.332 1.026 1.00 0.00 H new ATOM 0 HA VAL A 11 1.096 7.426 3.635 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.193 5.075 3.995 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -1.915 6.228 5.322 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.313 6.969 5.554 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.518 7.761 4.510 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.530 5.236 3.131 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.111 6.750 2.295 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.354 5.219 1.795 1.00 0.00 H new ATOM 128 N PRO A 12 2.285 5.153 3.102 1.00 0.00 N ATOM 129 CA PRO A 12 3.130 4.044 2.630 1.00 0.00 C ATOM 130 C PRO A 12 2.296 2.777 2.743 1.00 0.00 C ATOM 131 O PRO A 12 1.768 2.487 3.815 1.00 0.00 O ATOM 132 CB PRO A 12 4.301 4.045 3.604 1.00 0.00 C ATOM 133 CG PRO A 12 3.734 4.564 4.886 1.00 0.00 C ATOM 134 CD PRO A 12 2.538 5.453 4.520 1.00 0.00 C ATOM 0 HA PRO A 12 3.482 4.122 1.601 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.711 3.043 3.730 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.112 4.678 3.246 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.421 3.742 5.530 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.483 5.133 5.437 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.669 5.224 5.137 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.766 6.508 4.669 1.00 0.00 H new ATOM 142 N CYS A 13 2.116 2.060 1.646 1.00 0.00 N ATOM 143 CA CYS A 13 1.266 0.878 1.693 1.00 0.00 C ATOM 144 C CYS A 13 1.926 -0.308 1.002 1.00 0.00 C ATOM 145 O CYS A 13 2.307 -0.239 -0.162 1.00 0.00 O ATOM 146 CB CYS A 13 -0.067 1.217 1.022 1.00 0.00 C ATOM 147 SG CYS A 13 -1.285 -0.060 1.408 1.00 0.00 S ATOM 0 H CYS A 13 2.532 2.265 0.737 1.00 0.00 H new ATOM 0 HA CYS A 13 1.102 0.592 2.732 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.422 2.188 1.367 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.067 1.291 -0.057 1.00 0.00 H new ATOM 152 N LYS A 14 2.060 -1.411 1.717 1.00 0.00 N ATOM 153 CA LYS A 14 2.683 -2.577 1.125 1.00 0.00 C ATOM 154 C LYS A 14 1.928 -2.978 -0.134 1.00 0.00 C ATOM 155 O LYS A 14 2.521 -3.131 -1.202 1.00 0.00 O ATOM 156 CB LYS A 14 2.646 -3.735 2.126 1.00 0.00 C ATOM 157 CG LYS A 14 3.303 -4.969 1.504 1.00 0.00 C ATOM 158 CD LYS A 14 3.269 -6.134 2.499 1.00 0.00 C ATOM 159 CE LYS A 14 3.921 -7.366 1.867 1.00 0.00 C ATOM 160 NZ LYS A 14 3.913 -8.495 2.843 1.00 0.00 N ATOM 0 H LYS A 14 1.754 -1.522 2.684 1.00 0.00 H new ATOM 0 HA LYS A 14 3.716 -2.343 0.869 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.167 -3.455 3.041 1.00 0.00 H new ATOM 0 HB3 LYS A 14 1.615 -3.959 2.402 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.782 -5.246 0.588 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.333 -4.744 1.229 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.795 -5.860 3.414 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.239 -6.357 2.778 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.383 -7.650 0.963 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.944 -7.136 1.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.357 -9.331 2.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.445 -8.222 3.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.932 -8.720 3.105 1.00 0.00 H new ATOM 174 N PHE A 15 0.613 -3.108 -0.008 1.00 0.00 N ATOM 175 CA PHE A 15 -0.221 -3.469 -1.147 1.00 0.00 C ATOM 176 C PHE A 15 -1.694 -3.281 -0.804 1.00 0.00 C ATOM 177 O PHE A 15 -2.158 -3.737 0.240 1.00 0.00 O ATOM 178 CB PHE A 15 0.034 -4.926 -1.538 1.00 0.00 C ATOM 179 CG PHE A 15 -0.881 -5.315 -2.674 1.00 0.00 C ATOM 180 CD1 PHE A 15 -0.564 -4.941 -3.984 1.00 0.00 C ATOM 181 CD2 PHE A 15 -2.043 -6.053 -2.417 1.00 0.00 C ATOM 182 CE1 PHE A 15 -1.408 -5.303 -5.041 1.00 0.00 C ATOM 183 CE2 PHE A 15 -2.887 -6.415 -3.474 1.00 0.00 C ATOM 184 CZ PHE A 15 -2.570 -6.041 -4.785 1.00 0.00 C ATOM 0 H PHE A 15 0.104 -2.970 0.865 1.00 0.00 H new ATOM 0 HA PHE A 15 0.033 -2.820 -1.985 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.075 -5.056 -1.835 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.137 -5.578 -0.681 1.00 0.00 H new ATOM 0 HD1 PHE A 15 0.333 -4.372 -4.180 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.288 -6.342 -1.406 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.163 -5.013 -6.052 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.784 -6.984 -3.277 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.222 -6.322 -5.599 1.00 0.00 H new ATOM 194 N GLY A 16 -2.428 -2.612 -1.687 1.00 0.00 N ATOM 195 CA GLY A 16 -3.848 -2.383 -1.454 1.00 0.00 C ATOM 196 C GLY A 16 -4.352 -1.187 -2.255 1.00 0.00 C ATOM 197 O GLY A 16 -3.683 -0.712 -3.172 1.00 0.00 O ATOM 0 H GLY A 16 -2.069 -2.224 -2.559 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.413 -3.273 -1.730 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.022 -2.212 -0.392 1.00 0.00 H new ATOM 201 N CYS A 17 -5.539 -0.703 -1.900 1.00 0.00 N ATOM 202 CA CYS A 17 -6.123 0.439 -2.590 1.00 0.00 C ATOM 203 C CYS A 17 -5.897 1.710 -1.781 1.00 0.00 C ATOM 204 O CYS A 17 -6.187 1.751 -0.586 1.00 0.00 O ATOM 205 CB CYS A 17 -7.625 0.215 -2.786 1.00 0.00 C ATOM 206 SG CYS A 17 -7.889 -1.272 -3.787 1.00 0.00 S ATOM 0 H CYS A 17 -6.110 -1.081 -1.144 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.644 0.546 -3.563 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.117 0.107 -1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.072 1.080 -3.276 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.164 -1.464 -3.952 1.00 0.00 H new ATOM 211 N CYS A 18 -5.367 2.742 -2.430 1.00 0.00 N ATOM 212 CA CYS A 18 -5.094 3.998 -1.741 1.00 0.00 C ATOM 213 C CYS A 18 -6.126 5.063 -2.094 1.00 0.00 C ATOM 214 O CYS A 18 -6.151 5.570 -3.218 1.00 0.00 O ATOM 215 CB CYS A 18 -3.700 4.494 -2.128 1.00 0.00 C ATOM 216 SG CYS A 18 -3.337 6.045 -1.269 1.00 0.00 S ATOM 0 H CYS A 18 -5.121 2.735 -3.420 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.147 3.817 -0.668 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.953 3.743 -1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.644 4.644 -3.206 1.00 0.00 H new ATOM 221 N ARG A 19 -6.963 5.409 -1.121 1.00 0.00 N ATOM 222 CA ARG A 19 -7.985 6.431 -1.323 1.00 0.00 C ATOM 223 C ARG A 19 -8.147 7.276 -0.060 1.00 0.00 C ATOM 224 O ARG A 19 -7.903 6.803 1.049 1.00 0.00 O ATOM 225 CB ARG A 19 -9.322 5.779 -1.682 1.00 0.00 C ATOM 226 CG ARG A 19 -9.176 5.014 -3.000 1.00 0.00 C ATOM 227 CD ARG A 19 -10.487 4.302 -3.330 1.00 0.00 C ATOM 228 NE ARG A 19 -11.538 5.271 -3.623 1.00 0.00 N ATOM 229 CZ ARG A 19 -12.807 4.891 -3.788 1.00 0.00 C ATOM 230 NH1 ARG A 19 -13.144 3.629 -3.690 1.00 0.00 N ATOM 231 NH2 ARG A 19 -13.726 5.785 -4.042 1.00 0.00 N ATOM 0 H ARG A 19 -6.954 4.998 -0.187 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.671 7.076 -2.144 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.634 5.101 -0.888 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.097 6.540 -1.774 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.912 5.702 -3.803 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.366 4.288 -2.923 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.344 3.643 -4.186 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.787 3.674 -2.491 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.298 6.259 -3.703 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.434 2.926 -3.486 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.117 3.349 -3.818 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.473 6.770 -4.114 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.696 5.497 -4.169 1.00 0.00 H new ATOM 245 N GLU A 20 -8.571 8.525 -0.235 1.00 0.00 N ATOM 246 CA GLU A 20 -8.779 9.422 0.900 1.00 0.00 C ATOM 247 C GLU A 20 -7.566 9.443 1.828 1.00 0.00 C ATOM 248 O GLU A 20 -7.711 9.432 3.051 1.00 0.00 O ATOM 249 CB GLU A 20 -10.012 8.977 1.687 1.00 0.00 C ATOM 250 CG GLU A 20 -11.235 8.981 0.769 1.00 0.00 C ATOM 251 CD GLU A 20 -11.534 10.403 0.304 1.00 0.00 C ATOM 252 OE1 GLU A 20 -11.059 11.326 0.945 1.00 0.00 O ATOM 253 OE2 GLU A 20 -12.239 10.548 -0.680 1.00 0.00 O ATOM 0 H GLU A 20 -8.776 8.938 -1.145 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.926 10.429 0.509 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.855 7.979 2.095 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -10.177 9.645 2.532 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.055 8.338 -0.093 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -12.097 8.573 1.297 1.00 0.00 H new ATOM 260 N ASP A 21 -6.373 9.488 1.249 1.00 0.00 N ATOM 261 CA ASP A 21 -5.146 9.523 2.043 1.00 0.00 C ATOM 262 C ASP A 21 -5.067 8.325 2.993 1.00 0.00 C ATOM 263 O ASP A 21 -4.446 8.398 4.054 1.00 0.00 O ATOM 264 CB ASP A 21 -5.106 10.823 2.852 1.00 0.00 C ATOM 265 CG ASP A 21 -3.710 11.046 3.429 1.00 0.00 C ATOM 266 OD1 ASP A 21 -2.877 10.168 3.280 1.00 0.00 O ATOM 267 OD2 ASP A 21 -3.496 12.095 4.012 1.00 0.00 O ATOM 0 H ASP A 21 -6.226 9.501 0.240 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.294 9.476 1.365 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.382 11.664 2.216 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -5.838 10.780 3.659 1.00 0.00 H new ATOM 272 N ARG A 22 -5.690 7.222 2.601 1.00 0.00 N ATOM 273 CA ARG A 22 -5.676 6.007 3.409 1.00 0.00 C ATOM 274 C ARG A 22 -5.532 4.789 2.505 1.00 0.00 C ATOM 275 O ARG A 22 -6.033 4.787 1.384 1.00 0.00 O ATOM 276 CB ARG A 22 -6.972 5.903 4.220 1.00 0.00 C ATOM 277 CG ARG A 22 -7.048 7.063 5.210 1.00 0.00 C ATOM 278 CD ARG A 22 -8.418 7.068 5.883 1.00 0.00 C ATOM 279 NE ARG A 22 -9.462 7.347 4.906 1.00 0.00 N ATOM 280 CZ ARG A 22 -10.752 7.297 5.233 1.00 0.00 C ATOM 281 NH1 ARG A 22 -11.125 6.994 6.450 1.00 0.00 N ATOM 282 NH2 ARG A 22 -11.654 7.560 4.328 1.00 0.00 N ATOM 0 H ARG A 22 -6.212 7.142 1.728 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.830 6.045 4.096 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.834 5.923 3.553 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.004 4.953 4.753 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.263 6.967 5.960 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.881 8.008 4.693 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.602 6.103 6.356 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -8.440 7.819 6.673 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.199 7.586 3.950 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -10.424 6.792 7.163 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.117 6.960 6.686 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.369 7.801 3.379 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -12.644 7.524 4.569 1.00 0.00 H new ATOM 296 N CYS A 23 -4.854 3.752 2.990 1.00 0.00 N ATOM 297 CA CYS A 23 -4.678 2.544 2.191 1.00 0.00 C ATOM 298 C CYS A 23 -5.277 1.338 2.901 1.00 0.00 C ATOM 299 O CYS A 23 -4.926 1.038 4.042 1.00 0.00 O ATOM 300 CB CYS A 23 -3.195 2.284 1.908 1.00 0.00 C ATOM 301 SG CYS A 23 -3.053 0.781 0.899 1.00 0.00 S ATOM 0 H CYS A 23 -4.425 3.723 3.915 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.196 2.697 1.244 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.755 3.133 1.386 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.647 2.166 2.842 1.00 0.00 H new ATOM 306 N ARG A 24 -6.182 0.649 2.215 1.00 0.00 N ATOM 307 CA ARG A 24 -6.828 -0.529 2.779 1.00 0.00 C ATOM 308 C ARG A 24 -6.554 -1.747 1.906 1.00 0.00 C ATOM 309 O ARG A 24 -6.733 -1.699 0.690 1.00 0.00 O ATOM 310 CB ARG A 24 -8.344 -0.310 2.868 1.00 0.00 C ATOM 311 CG ARG A 24 -8.994 -1.508 3.566 1.00 0.00 C ATOM 312 CD ARG A 24 -10.519 -1.411 3.457 1.00 0.00 C ATOM 313 NE ARG A 24 -11.004 -0.187 4.088 1.00 0.00 N ATOM 314 CZ ARG A 24 -11.234 -0.111 5.400 1.00 0.00 C ATOM 315 NH1 ARG A 24 -11.011 -1.136 6.184 1.00 0.00 N ATOM 316 NH2 ARG A 24 -11.685 1.002 5.913 1.00 0.00 N ATOM 0 H ARG A 24 -6.484 0.885 1.270 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.424 -0.697 3.777 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.558 0.606 3.419 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.763 -0.186 1.870 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.647 -2.436 3.113 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.697 -1.534 4.614 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.816 -1.428 2.408 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -10.979 -2.278 3.932 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.172 0.635 3.508 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.656 -2.009 5.794 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.192 -1.061 7.185 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.859 1.807 5.311 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.863 1.066 6.915 1.00 0.00 H new