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 2.062 4.966 -1.480 1.00 0.00 N ATOM 89 CA CYS A 8 1.012 5.924 -1.784 1.00 0.00 C ATOM 90 C CYS A 8 1.345 7.237 -1.091 1.00 0.00 C ATOM 91 O CYS A 8 1.996 7.243 -0.046 1.00 0.00 O ATOM 92 CB CYS A 8 -0.357 5.399 -1.322 1.00 0.00 C ATOM 93 SG CYS A 8 -1.656 6.447 -2.029 1.00 0.00 S ATOM 0 HA CYS A 8 0.955 6.078 -2.862 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.491 4.365 -1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.416 5.407 -0.234 1.00 0.00 H new ATOM 98 N GLY A 9 0.933 8.351 -1.680 1.00 0.00 N ATOM 99 CA GLY A 9 1.245 9.649 -1.099 1.00 0.00 C ATOM 100 C GLY A 9 0.698 9.767 0.317 1.00 0.00 C ATOM 101 O GLY A 9 1.368 10.289 1.207 1.00 0.00 O ATOM 0 H GLY A 9 0.392 8.384 -2.544 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.325 9.794 -1.087 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.824 10.439 -1.721 1.00 0.00 H new ATOM 105 N GLY A 10 -0.519 9.282 0.528 1.00 0.00 N ATOM 106 CA GLY A 10 -1.129 9.348 1.850 1.00 0.00 C ATOM 107 C GLY A 10 -0.456 8.397 2.838 1.00 0.00 C ATOM 108 O GLY A 10 -0.249 8.747 4.000 1.00 0.00 O ATOM 0 H GLY A 10 -1.097 8.844 -0.189 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.066 10.368 2.228 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.188 9.102 1.773 1.00 0.00 H new ATOM 112 N VAL A 11 -0.138 7.185 2.384 1.00 0.00 N ATOM 113 CA VAL A 11 0.486 6.196 3.264 1.00 0.00 C ATOM 114 C VAL A 11 1.354 5.204 2.502 1.00 0.00 C ATOM 115 O VAL A 11 1.130 4.948 1.322 1.00 0.00 O ATOM 116 CB VAL A 11 -0.593 5.370 3.960 1.00 0.00 C ATOM 117 CG1 VAL A 11 -1.063 6.064 5.233 1.00 0.00 C ATOM 118 CG2 VAL A 11 -1.782 5.201 3.012 1.00 0.00 C ATOM 0 H VAL A 11 -0.299 6.867 1.428 1.00 0.00 H new ATOM 0 HA VAL A 11 1.099 6.759 3.968 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.177 4.398 4.224 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -1.832 5.460 5.714 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.220 6.187 5.913 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.474 7.042 4.984 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.557 4.612 3.502 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.181 6.181 2.751 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.456 4.690 2.107 1.00 0.00 H new ATOM 128 N PRO A 12 2.276 4.564 3.176 1.00 0.00 N ATOM 129 CA PRO A 12 3.093 3.505 2.555 1.00 0.00 C ATOM 130 C PRO A 12 2.262 2.232 2.588 1.00 0.00 C ATOM 131 O PRO A 12 1.800 1.825 3.654 1.00 0.00 O ATOM 132 CB PRO A 12 4.313 3.413 3.466 1.00 0.00 C ATOM 133 CG PRO A 12 3.812 3.812 4.816 1.00 0.00 C ATOM 134 CD PRO A 12 2.640 4.773 4.586 1.00 0.00 C ATOM 0 HA PRO A 12 3.392 3.683 1.522 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.722 2.403 3.479 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.110 4.075 3.128 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.490 2.938 5.383 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.600 4.295 5.394 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.805 4.550 5.250 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.929 5.807 4.774 1.00 0.00 H new ATOM 142 N CYS A 13 2.024 1.639 1.437 1.00 0.00 N ATOM 143 CA CYS A 13 1.177 0.448 1.396 1.00 0.00 C ATOM 144 C CYS A 13 1.768 -0.652 0.512 1.00 0.00 C ATOM 145 O CYS A 13 1.990 -0.463 -0.678 1.00 0.00 O ATOM 146 CB CYS A 13 -0.204 0.860 0.874 1.00 0.00 C ATOM 147 SG CYS A 13 -1.363 -0.507 1.096 1.00 0.00 S ATOM 0 H CYS A 13 2.390 1.945 0.536 1.00 0.00 H new ATOM 0 HA CYS A 13 1.104 0.036 2.402 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.558 1.742 1.408 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.141 1.130 -0.180 1.00 0.00 H new ATOM 152 N LYS A 14 2.013 -1.817 1.097 1.00 0.00 N ATOM 153 CA LYS A 14 2.584 -2.920 0.334 1.00 0.00 C ATOM 154 C LYS A 14 1.678 -3.298 -0.835 1.00 0.00 C ATOM 155 O LYS A 14 2.156 -3.549 -1.941 1.00 0.00 O ATOM 156 CB LYS A 14 2.777 -4.137 1.242 1.00 0.00 C ATOM 157 CG LYS A 14 3.903 -3.857 2.239 1.00 0.00 C ATOM 158 CD LYS A 14 4.092 -5.073 3.150 1.00 0.00 C ATOM 159 CE LYS A 14 5.224 -4.799 4.140 1.00 0.00 C ATOM 160 NZ LYS A 14 5.397 -5.982 5.031 1.00 0.00 N ATOM 0 H LYS A 14 1.830 -2.022 2.079 1.00 0.00 H new ATOM 0 HA LYS A 14 3.548 -2.599 -0.060 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.852 -4.357 1.775 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.017 -5.016 0.644 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.829 -3.641 1.707 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.665 -2.976 2.835 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.168 -5.285 3.688 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.323 -5.955 2.553 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.151 -4.595 3.603 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.997 -3.913 4.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.167 -5.799 5.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.514 -6.156 5.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.631 -6.817 4.457 1.00 0.00 H new ATOM 174 N PHE A 15 0.374 -3.322 -0.592 1.00 0.00 N ATOM 175 CA PHE A 15 -0.573 -3.656 -1.649 1.00 0.00 C ATOM 176 C PHE A 15 -2.008 -3.450 -1.173 1.00 0.00 C ATOM 177 O PHE A 15 -2.389 -3.913 -0.098 1.00 0.00 O ATOM 178 CB PHE A 15 -0.371 -5.101 -2.099 1.00 0.00 C ATOM 179 CG PHE A 15 -1.407 -5.451 -3.140 1.00 0.00 C ATOM 180 CD1 PHE A 15 -1.252 -5.006 -4.457 1.00 0.00 C ATOM 181 CD2 PHE A 15 -2.523 -6.220 -2.787 1.00 0.00 C ATOM 182 CE1 PHE A 15 -2.212 -5.329 -5.424 1.00 0.00 C ATOM 183 CE2 PHE A 15 -3.484 -6.543 -3.753 1.00 0.00 C ATOM 184 CZ PHE A 15 -3.329 -6.098 -5.072 1.00 0.00 C ATOM 0 H PHE A 15 -0.048 -3.118 0.314 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.392 -2.993 -2.495 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.631 -5.229 -2.509 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.455 -5.774 -1.246 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.391 -4.413 -4.728 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.642 -6.564 -1.770 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.091 -4.985 -6.441 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.345 -7.135 -3.481 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.070 -6.347 -5.817 1.00 0.00 H new ATOM 194 N GLY A 16 -2.798 -2.755 -1.982 1.00 0.00 N ATOM 195 CA GLY A 16 -4.190 -2.493 -1.639 1.00 0.00 C ATOM 196 C GLY A 16 -4.718 -1.279 -2.394 1.00 0.00 C ATOM 197 O GLY A 16 -4.095 -0.810 -3.346 1.00 0.00 O ATOM 0 H GLY A 16 -2.500 -2.364 -2.876 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.798 -3.366 -1.877 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.279 -2.325 -0.566 1.00 0.00 H new ATOM 201 N CYS A 17 -5.865 -0.768 -1.961 1.00 0.00 N ATOM 202 CA CYS A 17 -6.456 0.396 -2.604 1.00 0.00 C ATOM 203 C CYS A 17 -6.138 1.648 -1.796 1.00 0.00 C ATOM 204 O CYS A 17 -6.374 1.688 -0.590 1.00 0.00 O ATOM 205 CB CYS A 17 -7.973 0.222 -2.699 1.00 0.00 C ATOM 206 SG CYS A 17 -8.354 -1.277 -3.637 1.00 0.00 S ATOM 0 H CYS A 17 -6.399 -1.138 -1.175 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.041 0.497 -3.607 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.405 0.158 -1.700 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.419 1.090 -3.184 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.643 -1.424 -3.715 1.00 0.00 H new ATOM 211 N CYS A 18 -5.596 2.667 -2.455 1.00 0.00 N ATOM 212 CA CYS A 18 -5.249 3.898 -1.756 1.00 0.00 C ATOM 213 C CYS A 18 -6.269 4.993 -2.055 1.00 0.00 C ATOM 214 O CYS A 18 -6.332 5.512 -3.169 1.00 0.00 O ATOM 215 CB CYS A 18 -3.852 4.363 -2.175 1.00 0.00 C ATOM 216 SG CYS A 18 -3.367 5.793 -1.176 1.00 0.00 S ATOM 0 H CYS A 18 -5.391 2.666 -3.454 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.256 3.699 -0.684 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.133 3.554 -2.044 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.847 4.626 -3.233 1.00 0.00 H new ATOM 221 N ARG A 19 -7.058 5.340 -1.043 1.00 0.00 N ATOM 222 CA ARG A 19 -8.072 6.378 -1.178 1.00 0.00 C ATOM 223 C ARG A 19 -8.097 7.242 0.078 1.00 0.00 C ATOM 224 O ARG A 19 -7.768 6.771 1.167 1.00 0.00 O ATOM 225 CB ARG A 19 -9.446 5.742 -1.396 1.00 0.00 C ATOM 226 CG ARG A 19 -9.444 4.965 -2.714 1.00 0.00 C ATOM 227 CD ARG A 19 -10.783 4.244 -2.887 1.00 0.00 C ATOM 228 NE ARG A 19 -11.864 5.212 -3.034 1.00 0.00 N ATOM 229 CZ ARG A 19 -13.145 4.835 -3.064 1.00 0.00 C ATOM 230 NH1 ARG A 19 -13.475 3.572 -2.959 1.00 0.00 N ATOM 231 NH2 ARG A 19 -14.080 5.734 -3.203 1.00 0.00 N ATOM 0 H ARG A 19 -7.013 4.915 -0.117 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.829 7.002 -2.038 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.685 5.075 -0.568 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.216 6.513 -1.417 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.275 5.645 -3.549 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.627 4.243 -2.721 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.744 3.596 -3.763 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.973 3.604 -2.025 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.636 6.203 -3.116 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.750 2.863 -2.853 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.457 3.298 -2.983 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.831 6.720 -3.288 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.060 5.451 -3.227 1.00 0.00 H new ATOM 245 N GLU A 20 -8.484 8.502 -0.074 1.00 0.00 N ATOM 246 CA GLU A 20 -8.541 9.412 1.064 1.00 0.00 C ATOM 247 C GLU A 20 -7.215 9.400 1.821 1.00 0.00 C ATOM 248 O GLU A 20 -7.189 9.447 3.051 1.00 0.00 O ATOM 249 CB GLU A 20 -9.673 9.001 2.007 1.00 0.00 C ATOM 250 CG GLU A 20 -11.017 9.155 1.291 1.00 0.00 C ATOM 251 CD GLU A 20 -12.151 8.716 2.209 1.00 0.00 C ATOM 252 OE1 GLU A 20 -11.858 8.213 3.283 1.00 0.00 O ATOM 253 OE2 GLU A 20 -13.298 8.891 1.829 1.00 0.00 O ATOM 0 H GLU A 20 -8.761 8.915 -0.965 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.728 10.420 0.693 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.536 7.968 2.328 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.655 9.619 2.905 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.162 10.193 0.992 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.023 8.557 0.380 1.00 0.00 H new ATOM 260 N ASP A 21 -6.118 9.337 1.073 1.00 0.00 N ATOM 261 CA ASP A 21 -4.785 9.321 1.669 1.00 0.00 C ATOM 262 C ASP A 21 -4.632 8.153 2.643 1.00 0.00 C ATOM 263 O ASP A 21 -3.860 8.229 3.599 1.00 0.00 O ATOM 264 CB ASP A 21 -4.531 10.638 2.406 1.00 0.00 C ATOM 265 CG ASP A 21 -4.401 11.778 1.403 1.00 0.00 C ATOM 266 OD1 ASP A 21 -4.238 11.492 0.228 1.00 0.00 O ATOM 267 OD2 ASP A 21 -4.469 12.921 1.823 1.00 0.00 O ATOM 0 H ASP A 21 -6.125 9.296 0.054 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.056 9.200 0.868 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.349 10.842 3.097 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.622 10.561 3.002 1.00 0.00 H new ATOM 272 N ARG A 22 -5.359 7.072 2.386 1.00 0.00 N ATOM 273 CA ARG A 22 -5.291 5.887 3.236 1.00 0.00 C ATOM 274 C ARG A 22 -5.301 4.628 2.376 1.00 0.00 C ATOM 275 O ARG A 22 -5.914 4.611 1.312 1.00 0.00 O ATOM 276 CB ARG A 22 -6.481 5.863 4.198 1.00 0.00 C ATOM 277 CG ARG A 22 -6.369 7.035 5.174 1.00 0.00 C ATOM 278 CD ARG A 22 -7.561 7.018 6.133 1.00 0.00 C ATOM 279 NE ARG A 22 -7.470 8.138 7.065 1.00 0.00 N ATOM 280 CZ ARG A 22 -8.391 8.344 8.008 1.00 0.00 C ATOM 281 NH1 ARG A 22 -9.419 7.544 8.127 1.00 0.00 N ATOM 282 NH2 ARG A 22 -8.264 9.356 8.823 1.00 0.00 N ATOM 0 H ARG A 22 -6.001 6.990 1.598 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.366 5.920 3.812 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.415 5.928 3.640 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.501 4.920 4.745 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.437 6.967 5.735 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.343 7.977 4.626 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.492 7.078 5.570 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.582 6.077 6.683 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.681 8.780 6.993 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.524 6.751 7.494 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.116 7.713 8.853 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.464 9.983 8.736 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.964 9.519 9.546 1.00 0.00 H new ATOM 296 N CYS A 23 -4.628 3.574 2.830 1.00 0.00 N ATOM 297 CA CYS A 23 -4.590 2.331 2.061 1.00 0.00 C ATOM 298 C CYS A 23 -5.357 1.219 2.771 1.00 0.00 C ATOM 299 O CYS A 23 -5.087 0.903 3.929 1.00 0.00 O ATOM 300 CB CYS A 23 -3.147 1.877 1.825 1.00 0.00 C ATOM 301 SG CYS A 23 -3.187 0.334 0.867 1.00 0.00 S ATOM 0 H CYS A 23 -4.111 3.553 3.709 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.065 2.532 1.101 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.590 2.644 1.287 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.637 1.721 2.776 1.00 0.00 H new ATOM 306 N ARG A 24 -6.305 0.623 2.055 1.00 0.00 N ATOM 307 CA ARG A 24 -7.105 -0.465 2.608 1.00 0.00 C ATOM 308 C ARG A 24 -6.872 -1.748 1.823 1.00 0.00 C ATOM 309 O ARG A 24 -6.941 -1.753 0.593 1.00 0.00 O ATOM 310 CB ARG A 24 -8.594 -0.119 2.548 1.00 0.00 C ATOM 311 CG ARG A 24 -9.405 -1.289 3.114 1.00 0.00 C ATOM 312 CD ARG A 24 -10.884 -0.908 3.173 1.00 0.00 C ATOM 313 NE ARG A 24 -11.388 -0.632 1.832 1.00 0.00 N ATOM 314 CZ ARG A 24 -12.599 -0.107 1.632 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.386 0.167 2.643 1.00 0.00 N ATOM 316 NH2 ARG A 24 -13.002 0.140 0.415 1.00 0.00 N ATOM 0 H ARG A 24 -6.538 0.874 1.094 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.803 -0.608 3.645 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.793 0.787 3.120 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.892 0.082 1.519 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.272 -2.173 2.490 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.045 -1.545 4.110 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.457 -1.717 3.625 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.016 -0.031 3.806 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.800 -0.846 1.026 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.076 -0.021 3.596 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.309 0.568 2.477 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.393 -0.068 -0.376 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.926 0.541 0.255 1.00 0.00 H new