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 2.044 4.890 -1.379 1.00 0.00 N ATOM 89 CA CYS A 8 1.031 5.903 -1.631 1.00 0.00 C ATOM 90 C CYS A 8 1.415 7.183 -0.893 1.00 0.00 C ATOM 91 O CYS A 8 2.014 7.129 0.182 1.00 0.00 O ATOM 92 CB CYS A 8 -0.355 5.417 -1.184 1.00 0.00 C ATOM 93 SG CYS A 8 -1.618 6.527 -1.864 1.00 0.00 S ATOM 0 HA CYS A 8 0.980 6.100 -2.702 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.525 4.397 -1.528 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.415 5.400 -0.096 1.00 0.00 H new ATOM 98 N GLY A 9 1.101 8.330 -1.481 1.00 0.00 N ATOM 99 CA GLY A 9 1.458 9.608 -0.873 1.00 0.00 C ATOM 100 C GLY A 9 0.843 9.764 0.514 1.00 0.00 C ATOM 101 O GLY A 9 1.489 10.274 1.431 1.00 0.00 O ATOM 0 H GLY A 9 0.605 8.404 -2.369 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.543 9.686 -0.801 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.121 10.423 -1.514 1.00 0.00 H new ATOM 105 N GLY A 10 -0.401 9.333 0.667 1.00 0.00 N ATOM 106 CA GLY A 10 -1.079 9.443 1.952 1.00 0.00 C ATOM 107 C GLY A 10 -0.489 8.479 2.980 1.00 0.00 C ATOM 108 O GLY A 10 -0.346 8.824 4.155 1.00 0.00 O ATOM 0 H GLY A 10 -0.958 8.908 -0.074 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.997 10.465 2.321 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.141 9.234 1.823 1.00 0.00 H new ATOM 112 N VAL A 11 -0.163 7.269 2.539 1.00 0.00 N ATOM 113 CA VAL A 11 0.397 6.261 3.435 1.00 0.00 C ATOM 114 C VAL A 11 1.283 5.278 2.685 1.00 0.00 C ATOM 115 O VAL A 11 1.090 5.046 1.497 1.00 0.00 O ATOM 116 CB VAL A 11 -0.730 5.449 4.068 1.00 0.00 C ATOM 117 CG1 VAL A 11 -1.121 6.035 5.422 1.00 0.00 C ATOM 118 CG2 VAL A 11 -1.943 5.470 3.143 1.00 0.00 C ATOM 0 H VAL A 11 -0.275 6.962 1.573 1.00 0.00 H new ATOM 0 HA VAL A 11 0.983 6.791 4.186 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.385 4.425 4.215 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -1.926 5.442 5.856 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.258 6.019 6.088 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.459 7.063 5.290 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.751 4.891 3.590 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.271 6.499 2.997 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.674 5.034 2.181 1.00 0.00 H new ATOM 128 N PRO A 12 2.193 4.629 3.357 1.00 0.00 N ATOM 129 CA PRO A 12 3.025 3.599 2.712 1.00 0.00 C ATOM 130 C PRO A 12 2.233 2.300 2.698 1.00 0.00 C ATOM 131 O PRO A 12 1.792 1.827 3.746 1.00 0.00 O ATOM 132 CB PRO A 12 4.248 3.511 3.623 1.00 0.00 C ATOM 133 CG PRO A 12 3.735 3.862 4.984 1.00 0.00 C ATOM 134 CD PRO A 12 2.533 4.793 4.778 1.00 0.00 C ATOM 0 HA PRO A 12 3.311 3.812 1.682 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.681 2.511 3.609 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.029 4.201 3.304 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.440 2.965 5.529 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.508 4.354 5.574 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.699 4.516 5.422 1.00 0.00 H new ATOM 0 HD3 PRO A 12 2.785 5.828 5.011 1.00 0.00 H new ATOM 142 N CYS A 13 2.018 1.746 1.521 1.00 0.00 N ATOM 143 CA CYS A 13 1.234 0.524 1.416 1.00 0.00 C ATOM 144 C CYS A 13 1.814 -0.408 0.355 1.00 0.00 C ATOM 145 O CYS A 13 1.840 -0.072 -0.828 1.00 0.00 O ATOM 146 CB CYS A 13 -0.208 0.900 1.059 1.00 0.00 C ATOM 147 SG CYS A 13 -1.277 -0.542 1.272 1.00 0.00 S ATOM 0 H CYS A 13 2.367 2.112 0.635 1.00 0.00 H new ATOM 0 HA CYS A 13 1.259 -0.004 2.369 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.550 1.717 1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.258 1.255 0.030 1.00 0.00 H new ATOM 152 N LYS A 14 2.279 -1.577 0.790 1.00 0.00 N ATOM 153 CA LYS A 14 2.872 -2.551 -0.123 1.00 0.00 C ATOM 154 C LYS A 14 1.870 -3.022 -1.174 1.00 0.00 C ATOM 155 O LYS A 14 2.223 -3.193 -2.340 1.00 0.00 O ATOM 156 CB LYS A 14 3.386 -3.755 0.671 1.00 0.00 C ATOM 157 CG LYS A 14 4.614 -3.337 1.483 1.00 0.00 C ATOM 158 CD LYS A 14 5.225 -4.564 2.164 1.00 0.00 C ATOM 159 CE LYS A 14 4.291 -5.060 3.270 1.00 0.00 C ATOM 160 NZ LYS A 14 4.921 -6.217 3.964 1.00 0.00 N ATOM 0 H LYS A 14 2.257 -1.872 1.766 1.00 0.00 H new ATOM 0 HA LYS A 14 3.698 -2.064 -0.641 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.606 -4.127 1.335 1.00 0.00 H new ATOM 0 HB3 LYS A 14 3.643 -4.569 -0.006 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.350 -2.867 0.831 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.332 -2.596 2.231 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.389 -5.354 1.432 1.00 0.00 H new ATOM 0 HD3 LYS A 14 6.199 -4.312 2.583 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.093 -4.258 3.981 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.331 -5.354 2.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.289 -6.557 4.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.088 -6.983 3.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.827 -5.921 4.380 1.00 0.00 H new ATOM 174 N PHE A 15 0.625 -3.234 -0.765 1.00 0.00 N ATOM 175 CA PHE A 15 -0.396 -3.681 -1.706 1.00 0.00 C ATOM 176 C PHE A 15 -1.794 -3.397 -1.165 1.00 0.00 C ATOM 177 O PHE A 15 -2.106 -3.730 -0.023 1.00 0.00 O ATOM 178 CB PHE A 15 -0.241 -5.177 -1.979 1.00 0.00 C ATOM 179 CG PHE A 15 -1.305 -5.622 -2.952 1.00 0.00 C ATOM 180 CD1 PHE A 15 -1.155 -5.361 -4.319 1.00 0.00 C ATOM 181 CD2 PHE A 15 -2.442 -6.293 -2.487 1.00 0.00 C ATOM 182 CE1 PHE A 15 -2.142 -5.772 -5.223 1.00 0.00 C ATOM 183 CE2 PHE A 15 -3.429 -6.704 -3.391 1.00 0.00 C ATOM 184 CZ PHE A 15 -3.280 -6.444 -4.758 1.00 0.00 C ATOM 0 H PHE A 15 0.301 -3.107 0.194 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.266 -3.130 -2.637 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.749 -5.383 -2.386 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.326 -5.738 -1.049 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.278 -4.842 -4.677 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.558 -6.493 -1.432 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.026 -5.571 -6.278 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.306 -7.222 -3.033 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.042 -6.761 -5.454 1.00 0.00 H new ATOM 194 N GLY A 16 -2.632 -2.786 -1.993 1.00 0.00 N ATOM 195 CA GLY A 16 -3.994 -2.469 -1.586 1.00 0.00 C ATOM 196 C GLY A 16 -4.515 -1.252 -2.337 1.00 0.00 C ATOM 197 O GLY A 16 -3.866 -0.754 -3.258 1.00 0.00 O ATOM 0 H GLY A 16 -2.395 -2.502 -2.943 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.643 -3.324 -1.776 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.023 -2.279 -0.513 1.00 0.00 H new ATOM 201 N CYS A 17 -5.687 -0.767 -1.938 1.00 0.00 N ATOM 202 CA CYS A 17 -6.272 0.398 -2.585 1.00 0.00 C ATOM 203 C CYS A 17 -6.000 1.643 -1.749 1.00 0.00 C ATOM 204 O CYS A 17 -6.256 1.655 -0.546 1.00 0.00 O ATOM 205 CB CYS A 17 -7.777 0.206 -2.739 1.00 0.00 C ATOM 206 SG CYS A 17 -8.095 -1.290 -3.707 1.00 0.00 S ATOM 0 H CYS A 17 -6.244 -1.159 -1.178 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.823 0.519 -3.571 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.247 0.125 -1.759 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.217 1.073 -3.233 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.377 -1.458 -3.838 1.00 0.00 H new ATOM 211 N CYS A 18 -5.474 2.685 -2.385 1.00 0.00 N ATOM 212 CA CYS A 18 -5.172 3.914 -1.666 1.00 0.00 C ATOM 213 C CYS A 18 -6.211 4.989 -1.968 1.00 0.00 C ATOM 214 O CYS A 18 -6.273 5.520 -3.076 1.00 0.00 O ATOM 215 CB CYS A 18 -3.781 4.420 -2.060 1.00 0.00 C ATOM 216 SG CYS A 18 -3.357 5.874 -1.069 1.00 0.00 S ATOM 0 H CYS A 18 -5.252 2.703 -3.380 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.194 3.699 -0.598 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.041 3.635 -1.906 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.762 4.673 -3.120 1.00 0.00 H new ATOM 221 N ARG A 19 -7.020 5.307 -0.963 1.00 0.00 N ATOM 222 CA ARG A 19 -8.052 6.326 -1.106 1.00 0.00 C ATOM 223 C ARG A 19 -8.102 7.188 0.151 1.00 0.00 C ATOM 224 O ARG A 19 -7.805 6.714 1.246 1.00 0.00 O ATOM 225 CB ARG A 19 -9.415 5.667 -1.336 1.00 0.00 C ATOM 226 CG ARG A 19 -9.381 4.864 -2.639 1.00 0.00 C ATOM 227 CD ARG A 19 -10.702 4.112 -2.807 1.00 0.00 C ATOM 228 NE ARG A 19 -11.798 5.052 -3.013 1.00 0.00 N ATOM 229 CZ ARG A 19 -13.068 4.644 -3.094 1.00 0.00 C ATOM 230 NH1 ARG A 19 -13.372 3.374 -2.997 1.00 0.00 N ATOM 231 NH2 ARG A 19 -14.017 5.522 -3.264 1.00 0.00 N ATOM 0 H ARG A 19 -6.980 4.873 -0.041 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.813 6.954 -1.965 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.660 5.013 -0.499 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.195 6.427 -1.385 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.219 5.531 -3.486 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.549 4.160 -2.624 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.635 3.430 -3.655 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.897 3.504 -1.924 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.590 6.047 -3.097 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.635 2.682 -2.858 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.346 3.076 -3.061 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.788 6.513 -3.334 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.988 5.217 -3.327 1.00 0.00 H new ATOM 245 N GLU A 20 -8.473 8.454 -0.010 1.00 0.00 N ATOM 246 CA GLU A 20 -8.545 9.362 1.131 1.00 0.00 C ATOM 247 C GLU A 20 -7.242 9.321 1.924 1.00 0.00 C ATOM 248 O GLU A 20 -7.249 9.349 3.153 1.00 0.00 O ATOM 249 CB GLU A 20 -9.713 8.977 2.040 1.00 0.00 C ATOM 250 CG GLU A 20 -11.035 9.229 1.312 1.00 0.00 C ATOM 251 CD GLU A 20 -12.203 8.786 2.185 1.00 0.00 C ATOM 252 OE1 GLU A 20 -11.954 8.158 3.201 1.00 0.00 O ATOM 253 OE2 GLU A 20 -13.332 9.086 1.828 1.00 0.00 O ATOM 0 H GLU A 20 -8.725 8.871 -0.906 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.702 10.374 0.757 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.636 7.927 2.323 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.677 9.558 2.961 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.131 10.288 1.071 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.049 8.685 0.368 1.00 0.00 H new ATOM 260 N ASP A 21 -6.128 9.255 1.205 1.00 0.00 N ATOM 261 CA ASP A 21 -4.812 9.213 1.834 1.00 0.00 C ATOM 262 C ASP A 21 -4.699 8.040 2.807 1.00 0.00 C ATOM 263 O ASP A 21 -3.959 8.108 3.789 1.00 0.00 O ATOM 264 CB ASP A 21 -4.552 10.523 2.580 1.00 0.00 C ATOM 265 CG ASP A 21 -4.371 11.662 1.582 1.00 0.00 C ATOM 266 OD1 ASP A 21 -4.185 11.373 0.410 1.00 0.00 O ATOM 267 OD2 ASP A 21 -4.422 12.805 2.001 1.00 0.00 O ATOM 0 H ASP A 21 -6.109 9.229 0.186 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.067 9.080 1.049 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.385 10.742 3.248 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.661 10.427 3.201 1.00 0.00 H new ATOM 272 N ARG A 22 -5.424 6.964 2.520 1.00 0.00 N ATOM 273 CA ARG A 22 -5.385 5.776 3.370 1.00 0.00 C ATOM 274 C ARG A 22 -5.370 4.516 2.509 1.00 0.00 C ATOM 275 O ARG A 22 -5.999 4.474 1.456 1.00 0.00 O ATOM 276 CB ARG A 22 -6.609 5.751 4.290 1.00 0.00 C ATOM 277 CG ARG A 22 -6.532 6.916 5.278 1.00 0.00 C ATOM 278 CD ARG A 22 -7.763 6.896 6.187 1.00 0.00 C ATOM 279 NE ARG A 22 -7.714 8.013 7.125 1.00 0.00 N ATOM 280 CZ ARG A 22 -8.684 8.226 8.016 1.00 0.00 C ATOM 281 NH1 ARG A 22 -9.727 7.437 8.074 1.00 0.00 N ATOM 282 NH2 ARG A 22 -8.587 9.233 8.843 1.00 0.00 N ATOM 0 H ARG A 22 -6.042 6.888 1.712 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.479 5.808 3.975 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.522 5.822 3.699 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -6.651 4.805 4.830 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.624 6.840 5.876 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.480 7.862 4.738 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.670 6.956 5.585 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.805 5.954 6.734 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.916 8.648 7.099 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.806 6.648 7.433 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.461 7.612 8.760 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.775 9.849 8.804 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.324 9.404 9.528 1.00 0.00 H new ATOM 296 N CYS A 23 -4.660 3.488 2.960 1.00 0.00 N ATOM 297 CA CYS A 23 -4.597 2.242 2.202 1.00 0.00 C ATOM 298 C CYS A 23 -5.453 1.167 2.863 1.00 0.00 C ATOM 299 O CYS A 23 -5.240 0.813 4.023 1.00 0.00 O ATOM 300 CB CYS A 23 -3.152 1.745 2.083 1.00 0.00 C ATOM 301 SG CYS A 23 -3.160 0.186 1.155 1.00 0.00 S ATOM 0 H CYS A 23 -4.128 3.490 3.831 1.00 0.00 H new ATOM 0 HA CYS A 23 -4.983 2.443 1.203 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.536 2.487 1.574 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.719 1.596 3.072 1.00 0.00 H new ATOM 306 N ARG A 24 -6.425 0.653 2.115 1.00 0.00 N ATOM 307 CA ARG A 24 -7.314 -0.379 2.632 1.00 0.00 C ATOM 308 C ARG A 24 -7.039 -1.717 1.960 1.00 0.00 C ATOM 309 O ARG A 24 -6.934 -1.800 0.736 1.00 0.00 O ATOM 310 CB ARG A 24 -8.775 0.008 2.388 1.00 0.00 C ATOM 311 CG ARG A 24 -9.691 -1.095 2.933 1.00 0.00 C ATOM 312 CD ARG A 24 -11.155 -0.681 2.761 1.00 0.00 C ATOM 313 NE ARG A 24 -11.474 -0.535 1.345 1.00 0.00 N ATOM 314 CZ ARG A 24 -12.636 -0.017 0.938 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.536 0.377 1.803 1.00 0.00 N ATOM 316 NH2 ARG A 24 -12.879 0.097 -0.339 1.00 0.00 N ATOM 0 H ARG A 24 -6.616 0.934 1.153 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.131 -0.471 3.703 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.998 0.956 2.877 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.952 0.150 1.322 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.503 -2.031 2.406 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.475 -1.273 3.986 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.807 -1.428 3.213 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.338 0.259 3.281 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.793 -0.836 0.648 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.355 0.290 2.803 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.419 0.771 1.477 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.184 -0.209 -1.020 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.764 0.492 -0.656 1.00 0.00 H new