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 2.178 4.991 -1.588 1.00 0.00 N ATOM 89 CA CYS A 8 1.143 5.949 -1.939 1.00 0.00 C ATOM 90 C CYS A 8 1.492 7.285 -1.300 1.00 0.00 C ATOM 91 O CYS A 8 2.137 7.323 -0.253 1.00 0.00 O ATOM 92 CB CYS A 8 -0.235 5.468 -1.460 1.00 0.00 C ATOM 93 SG CYS A 8 -1.516 6.512 -2.202 1.00 0.00 S ATOM 0 HA CYS A 8 1.093 6.054 -3.023 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.389 4.426 -1.742 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.293 5.516 -0.373 1.00 0.00 H new ATOM 98 N GLY A 9 1.098 8.378 -1.935 1.00 0.00 N ATOM 99 CA GLY A 9 1.426 9.695 -1.407 1.00 0.00 C ATOM 100 C GLY A 9 0.872 9.874 0.002 1.00 0.00 C ATOM 101 O GLY A 9 1.546 10.423 0.875 1.00 0.00 O ATOM 0 H GLY A 9 0.560 8.382 -2.802 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.508 9.827 -1.395 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.018 10.465 -2.062 1.00 0.00 H new ATOM 105 N GLY A 10 -0.352 9.412 0.222 1.00 0.00 N ATOM 106 CA GLY A 10 -0.970 9.535 1.536 1.00 0.00 C ATOM 107 C GLY A 10 -0.316 8.611 2.565 1.00 0.00 C ATOM 108 O GLY A 10 -0.109 9.002 3.712 1.00 0.00 O ATOM 0 H GLY A 10 -0.931 8.954 -0.482 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.895 10.568 1.877 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -2.032 9.300 1.461 1.00 0.00 H new ATOM 112 N VAL A 11 -0.009 7.381 2.157 1.00 0.00 N ATOM 113 CA VAL A 11 0.598 6.417 3.076 1.00 0.00 C ATOM 114 C VAL A 11 1.460 5.387 2.359 1.00 0.00 C ATOM 115 O VAL A 11 1.248 5.092 1.188 1.00 0.00 O ATOM 116 CB VAL A 11 -0.491 5.622 3.789 1.00 0.00 C ATOM 117 CG1 VAL A 11 -1.001 6.378 5.010 1.00 0.00 C ATOM 118 CG2 VAL A 11 -1.654 5.384 2.825 1.00 0.00 C ATOM 0 H VAL A 11 -0.167 7.031 1.212 1.00 0.00 H new ATOM 0 HA VAL A 11 1.209 7.003 3.762 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.070 4.671 4.116 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -1.777 5.792 5.503 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -0.177 6.546 5.704 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.414 7.337 4.698 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.435 4.816 3.330 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.057 6.342 2.497 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.300 4.824 1.959 1.00 0.00 H new ATOM 128 N PRO A 12 2.357 4.755 3.070 1.00 0.00 N ATOM 129 CA PRO A 12 3.159 3.658 2.501 1.00 0.00 C ATOM 130 C PRO A 12 2.308 2.401 2.570 1.00 0.00 C ATOM 131 O PRO A 12 1.824 2.043 3.644 1.00 0.00 O ATOM 132 CB PRO A 12 4.362 3.574 3.432 1.00 0.00 C ATOM 133 CG PRO A 12 3.847 4.030 4.759 1.00 0.00 C ATOM 134 CD PRO A 12 2.706 5.011 4.475 1.00 0.00 C ATOM 0 HA PRO A 12 3.472 3.795 1.466 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.751 2.557 3.486 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.177 4.209 3.084 1.00 0.00 H new ATOM 0 HG2 PRO A 12 3.492 3.184 5.348 1.00 0.00 H new ATOM 0 HG3 PRO A 12 4.637 4.511 5.336 1.00 0.00 H new ATOM 0 HD2 PRO A 12 1.856 4.837 5.135 1.00 0.00 H new ATOM 0 HD3 PRO A 12 3.021 6.044 4.626 1.00 0.00 H new ATOM 142 N CYS A 13 2.071 1.769 1.439 1.00 0.00 N ATOM 143 CA CYS A 13 1.204 0.590 1.432 1.00 0.00 C ATOM 144 C CYS A 13 1.792 -0.552 0.599 1.00 0.00 C ATOM 145 O CYS A 13 2.039 -0.408 -0.591 1.00 0.00 O ATOM 146 CB CYS A 13 -0.161 0.999 0.874 1.00 0.00 C ATOM 147 SG CYS A 13 -1.345 -0.340 1.138 1.00 0.00 S ATOM 0 H CYS A 13 2.451 2.036 0.531 1.00 0.00 H new ATOM 0 HA CYS A 13 1.109 0.221 2.453 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.509 1.908 1.364 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.079 1.222 -0.190 1.00 0.00 H new ATOM 152 N LYS A 14 2.004 -1.700 1.228 1.00 0.00 N ATOM 153 CA LYS A 14 2.570 -2.837 0.513 1.00 0.00 C ATOM 154 C LYS A 14 1.677 -3.242 -0.658 1.00 0.00 C ATOM 155 O LYS A 14 2.168 -3.533 -1.748 1.00 0.00 O ATOM 156 CB LYS A 14 2.731 -4.024 1.465 1.00 0.00 C ATOM 157 CG LYS A 14 3.846 -3.724 2.468 1.00 0.00 C ATOM 158 CD LYS A 14 4.001 -4.908 3.427 1.00 0.00 C ATOM 159 CE LYS A 14 5.120 -4.611 4.426 1.00 0.00 C ATOM 160 NZ LYS A 14 5.265 -5.759 5.364 1.00 0.00 N ATOM 0 H LYS A 14 1.798 -1.868 2.213 1.00 0.00 H new ATOM 0 HA LYS A 14 3.545 -2.544 0.124 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.795 -4.212 1.991 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.967 -4.927 0.902 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.784 -3.543 1.942 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.613 -2.818 3.027 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.065 -5.087 3.956 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.229 -5.815 2.868 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.058 -4.439 3.898 1.00 0.00 H new ATOM 0 HE3 LYS A 14 4.895 -3.700 4.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.026 -5.558 6.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.372 -5.903 5.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.499 -6.619 4.827 1.00 0.00 H new ATOM 174 N PHE A 15 0.369 -3.248 -0.438 1.00 0.00 N ATOM 175 CA PHE A 15 -0.565 -3.607 -1.499 1.00 0.00 C ATOM 176 C PHE A 15 -2.006 -3.367 -1.061 1.00 0.00 C ATOM 177 O PHE A 15 -2.412 -3.781 0.026 1.00 0.00 O ATOM 178 CB PHE A 15 -0.372 -5.070 -1.894 1.00 0.00 C ATOM 179 CG PHE A 15 -1.391 -5.449 -2.943 1.00 0.00 C ATOM 180 CD1 PHE A 15 -1.197 -5.064 -4.275 1.00 0.00 C ATOM 181 CD2 PHE A 15 -2.525 -6.186 -2.585 1.00 0.00 C ATOM 182 CE1 PHE A 15 -2.137 -5.418 -5.249 1.00 0.00 C ATOM 183 CE2 PHE A 15 -3.467 -6.540 -3.560 1.00 0.00 C ATOM 184 CZ PHE A 15 -3.273 -6.155 -4.892 1.00 0.00 C ATOM 0 H PHE A 15 -0.066 -3.012 0.454 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.362 -2.974 -2.363 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.636 -5.223 -2.279 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -0.480 -5.711 -1.019 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.322 -4.494 -4.551 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.674 -6.482 -1.557 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.986 -5.123 -6.277 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.342 -7.110 -3.284 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.999 -6.426 -5.644 1.00 0.00 H new ATOM 194 N GLY A 16 -2.774 -2.696 -1.912 1.00 0.00 N ATOM 195 CA GLY A 16 -4.169 -2.403 -1.604 1.00 0.00 C ATOM 196 C GLY A 16 -4.653 -1.195 -2.398 1.00 0.00 C ATOM 197 O GLY A 16 -3.991 -0.753 -3.337 1.00 0.00 O ATOM 0 H GLY A 16 -2.457 -2.346 -2.816 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.788 -3.269 -1.837 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.279 -2.211 -0.537 1.00 0.00 H new ATOM 201 N CYS A 17 -5.806 -0.660 -2.012 1.00 0.00 N ATOM 202 CA CYS A 17 -6.359 0.503 -2.693 1.00 0.00 C ATOM 203 C CYS A 17 -6.041 1.764 -1.899 1.00 0.00 C ATOM 204 O CYS A 17 -6.297 1.826 -0.699 1.00 0.00 O ATOM 205 CB CYS A 17 -7.875 0.355 -2.824 1.00 0.00 C ATOM 206 SG CYS A 17 -8.259 -1.144 -3.764 1.00 0.00 S ATOM 0 H CYS A 17 -6.371 -1.010 -1.238 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.915 0.577 -3.686 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.332 0.304 -1.836 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -8.294 1.228 -3.325 1.00 0.00 H new ATOM 0 HG CYS A 17 -9.548 -1.270 -3.873 1.00 0.00 H new ATOM 211 N CYS A 18 -5.481 2.766 -2.565 1.00 0.00 N ATOM 212 CA CYS A 18 -5.135 4.006 -1.884 1.00 0.00 C ATOM 213 C CYS A 18 -6.133 5.107 -2.232 1.00 0.00 C ATOM 214 O CYS A 18 -6.158 5.606 -3.357 1.00 0.00 O ATOM 215 CB CYS A 18 -3.722 4.442 -2.286 1.00 0.00 C ATOM 216 SG CYS A 18 -3.239 5.904 -1.336 1.00 0.00 S ATOM 0 H CYS A 18 -5.260 2.746 -3.560 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.169 3.833 -0.808 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.016 3.631 -2.107 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.689 4.663 -3.353 1.00 0.00 H new ATOM 221 N ARG A 19 -6.949 5.480 -1.250 1.00 0.00 N ATOM 222 CA ARG A 19 -7.948 6.525 -1.442 1.00 0.00 C ATOM 223 C ARG A 19 -8.010 7.426 -0.211 1.00 0.00 C ATOM 224 O ARG A 19 -7.737 6.982 0.903 1.00 0.00 O ATOM 225 CB ARG A 19 -9.321 5.898 -1.689 1.00 0.00 C ATOM 226 CG ARG A 19 -9.289 5.092 -2.990 1.00 0.00 C ATOM 227 CD ARG A 19 -10.629 4.380 -3.182 1.00 0.00 C ATOM 228 NE ARG A 19 -11.694 5.358 -3.385 1.00 0.00 N ATOM 229 CZ ARG A 19 -12.977 4.994 -3.451 1.00 0.00 C ATOM 230 NH1 ARG A 19 -13.324 3.736 -3.335 1.00 0.00 N ATOM 231 NH2 ARG A 19 -13.895 5.902 -3.631 1.00 0.00 N ATOM 0 H ARG A 19 -6.938 5.074 -0.314 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.665 7.123 -2.308 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.592 5.251 -0.855 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.082 6.676 -1.750 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.092 5.752 -3.835 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.479 4.363 -2.959 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.573 3.709 -4.039 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -10.851 3.765 -2.310 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.452 6.344 -3.479 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -12.610 3.021 -3.192 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -14.308 3.471 -3.387 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.631 6.883 -3.720 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.877 5.631 -3.682 1.00 0.00 H new ATOM 245 N GLU A 20 -8.369 8.689 -0.419 1.00 0.00 N ATOM 246 CA GLU A 20 -8.463 9.636 0.688 1.00 0.00 C ATOM 247 C GLU A 20 -7.182 9.614 1.516 1.00 0.00 C ATOM 248 O GLU A 20 -7.221 9.675 2.745 1.00 0.00 O ATOM 249 CB GLU A 20 -9.657 9.285 1.578 1.00 0.00 C ATOM 250 CG GLU A 20 -10.952 9.468 0.787 1.00 0.00 C ATOM 251 CD GLU A 20 -12.151 9.088 1.649 1.00 0.00 C ATOM 252 OE1 GLU A 20 -11.936 8.598 2.745 1.00 0.00 O ATOM 253 OE2 GLU A 20 -13.266 9.290 1.199 1.00 0.00 O ATOM 0 H GLU A 20 -8.598 9.078 -1.334 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.602 10.636 0.278 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -9.574 8.256 1.927 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.665 9.922 2.462 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -11.044 10.503 0.459 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.929 8.850 -0.111 1.00 0.00 H new ATOM 260 N ASP A 21 -6.049 9.526 0.831 1.00 0.00 N ATOM 261 CA ASP A 21 -4.755 9.495 1.503 1.00 0.00 C ATOM 262 C ASP A 21 -4.708 8.368 2.533 1.00 0.00 C ATOM 263 O ASP A 21 -4.102 8.510 3.596 1.00 0.00 O ATOM 264 CB ASP A 21 -4.495 10.834 2.196 1.00 0.00 C ATOM 265 CG ASP A 21 -4.280 11.926 1.153 1.00 0.00 C ATOM 266 OD1 ASP A 21 -4.060 11.586 0.002 1.00 0.00 O ATOM 267 OD2 ASP A 21 -4.337 13.087 1.522 1.00 0.00 O ATOM 0 H ASP A 21 -5.999 9.475 -0.186 1.00 0.00 H new ATOM 0 HA ASP A 21 -3.983 9.317 0.754 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -5.339 11.092 2.836 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.619 10.756 2.839 1.00 0.00 H new ATOM 272 N ARG A 22 -5.349 7.251 2.205 1.00 0.00 N ATOM 273 CA ARG A 22 -5.374 6.096 3.096 1.00 0.00 C ATOM 274 C ARG A 22 -5.405 4.806 2.283 1.00 0.00 C ATOM 275 O ARG A 22 -6.171 4.689 1.327 1.00 0.00 O ATOM 276 CB ARG A 22 -6.603 6.160 4.005 1.00 0.00 C ATOM 277 CG ARG A 22 -6.596 4.963 4.959 1.00 0.00 C ATOM 278 CD ARG A 22 -7.735 5.107 5.970 1.00 0.00 C ATOM 279 NE ARG A 22 -7.492 6.249 6.847 1.00 0.00 N ATOM 280 CZ ARG A 22 -8.376 6.629 7.772 1.00 0.00 C ATOM 281 NH1 ARG A 22 -9.504 5.984 7.923 1.00 0.00 N ATOM 282 NH2 ARG A 22 -8.110 7.652 8.539 1.00 0.00 N ATOM 0 H ARG A 22 -5.857 7.121 1.330 1.00 0.00 H new ATOM 0 HA ARG A 22 -4.473 6.110 3.710 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -6.601 7.091 4.572 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.513 6.155 3.405 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.710 4.036 4.397 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.640 4.905 5.479 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.682 5.237 5.446 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.822 4.196 6.563 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.621 6.771 6.750 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -9.716 5.181 7.330 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.172 6.284 8.633 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -7.230 8.156 8.430 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -8.782 7.947 9.247 1.00 0.00 H new ATOM 296 N CYS A 23 -4.580 3.835 2.662 1.00 0.00 N ATOM 297 CA CYS A 23 -4.549 2.569 1.939 1.00 0.00 C ATOM 298 C CYS A 23 -5.344 1.498 2.677 1.00 0.00 C ATOM 299 O CYS A 23 -5.073 1.192 3.838 1.00 0.00 O ATOM 300 CB CYS A 23 -3.109 2.088 1.746 1.00 0.00 C ATOM 301 SG CYS A 23 -3.150 0.518 0.837 1.00 0.00 S ATOM 0 H CYS A 23 -3.936 3.897 3.450 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.004 2.739 0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.531 2.830 1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.620 1.955 2.711 1.00 0.00 H new ATOM 306 N ARG A 24 -6.328 0.928 1.985 1.00 0.00 N ATOM 307 CA ARG A 24 -7.163 -0.116 2.565 1.00 0.00 C ATOM 308 C ARG A 24 -7.081 -1.384 1.726 1.00 0.00 C ATOM 309 O ARG A 24 -7.154 -1.327 0.497 1.00 0.00 O ATOM 310 CB ARG A 24 -8.621 0.338 2.623 1.00 0.00 C ATOM 311 CG ARG A 24 -9.442 -0.688 3.395 1.00 0.00 C ATOM 312 CD ARG A 24 -10.918 -0.313 3.314 1.00 0.00 C ATOM 313 NE ARG A 24 -11.689 -1.167 4.200 1.00 0.00 N ATOM 314 CZ ARG A 24 -13.017 -1.069 4.294 1.00 0.00 C ATOM 315 NH1 ARG A 24 -13.677 -0.191 3.582 1.00 0.00 N ATOM 316 NH2 ARG A 24 -13.662 -1.859 5.107 1.00 0.00 N ATOM 0 H ARG A 24 -6.565 1.172 1.023 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.801 -0.316 3.573 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.691 1.313 3.106 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -9.018 0.453 1.614 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -9.284 -1.684 2.981 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.119 -0.721 4.436 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -11.053 0.732 3.592 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.275 -0.419 2.289 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.202 -1.861 4.767 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.177 0.429 2.945 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -14.692 -0.127 3.664 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.152 -2.544 5.664 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.677 -1.792 5.186 1.00 0.00 H new