USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 88 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 11 LYS NZ :NH3+ 166:sc=-0.00107 (180deg=-0.0819) USER MOD Single : A 15 LYS NZ :NH3+ -135:sc= -0.205 (180deg=-0.938) USER MOD Single : A 19 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0707) USER MOD ----------------------------------------------------------------- ATOM 137 N ALA A 9 -11.859 -1.919 -2.563 1.00 0.00 N ATOM 138 CA ALA A 9 -11.305 -0.774 -3.272 1.00 0.00 C ATOM 139 C ALA A 9 -10.156 -0.155 -2.482 1.00 0.00 C ATOM 140 O ALA A 9 -9.217 0.391 -3.060 1.00 0.00 O ATOM 141 CB ALA A 9 -12.392 0.277 -3.501 1.00 0.00 C ATOM 0 HA ALA A 9 -10.925 -1.119 -4.234 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.968 1.129 -4.032 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.197 -0.156 -4.094 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.787 0.608 -2.540 1.00 0.00 H new ATOM 147 N GLY A 10 -10.237 -0.246 -1.159 1.00 0.00 N ATOM 148 CA GLY A 10 -9.197 0.310 -0.301 1.00 0.00 C ATOM 149 C GLY A 10 -7.888 -0.448 -0.474 1.00 0.00 C ATOM 150 O GLY A 10 -6.867 0.137 -0.831 1.00 0.00 O ATOM 0 H GLY A 10 -11.005 -0.695 -0.661 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.047 1.363 -0.540 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.515 0.262 0.741 1.00 0.00 H new ATOM 154 N LYS A 11 -7.924 -1.753 -0.224 1.00 0.00 N ATOM 155 CA LYS A 11 -6.727 -2.572 -0.366 1.00 0.00 C ATOM 156 C LYS A 11 -6.043 -2.262 -1.691 1.00 0.00 C ATOM 157 O LYS A 11 -4.825 -2.391 -1.822 1.00 0.00 O ATOM 158 CB LYS A 11 -7.095 -4.056 -0.307 1.00 0.00 C ATOM 159 CG LYS A 11 -8.122 -4.284 0.807 1.00 0.00 C ATOM 160 CD LYS A 11 -8.204 -5.780 1.141 1.00 0.00 C ATOM 161 CE LYS A 11 -7.167 -6.131 2.212 1.00 0.00 C ATOM 162 NZ LYS A 11 -7.663 -5.691 3.547 1.00 0.00 N ATOM 0 H LYS A 11 -8.757 -2.260 0.074 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.044 -2.344 0.452 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.504 -4.379 -1.265 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.204 -4.656 -0.123 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.840 -3.719 1.695 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.100 -3.918 0.493 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.204 -6.028 1.495 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.028 -6.372 0.243 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.983 -7.205 2.217 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -6.217 -5.646 1.987 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.087 -6.130 4.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.593 -4.656 3.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.656 -5.980 3.661 1.00 0.00 H new ATOM 176 N GLU A 12 -6.839 -1.844 -2.671 1.00 0.00 N ATOM 177 CA GLU A 12 -6.314 -1.505 -3.983 1.00 0.00 C ATOM 178 C GLU A 12 -5.748 -0.090 -3.975 1.00 0.00 C ATOM 179 O GLU A 12 -4.861 0.239 -4.761 1.00 0.00 O ATOM 180 CB GLU A 12 -7.421 -1.611 -5.034 1.00 0.00 C ATOM 181 CG GLU A 12 -7.726 -3.085 -5.309 1.00 0.00 C ATOM 182 CD GLU A 12 -6.586 -3.714 -6.105 1.00 0.00 C ATOM 183 OE1 GLU A 12 -6.453 -3.383 -7.272 1.00 0.00 O ATOM 184 OE2 GLU A 12 -5.866 -4.515 -5.536 1.00 0.00 O ATOM 0 H GLU A 12 -7.849 -1.733 -2.578 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.516 -2.205 -4.230 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.319 -1.102 -4.684 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.112 -1.115 -5.954 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.861 -3.619 -4.368 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.660 -3.174 -5.863 1.00 0.00 H new ATOM 191 N ALA A 13 -6.269 0.745 -3.078 1.00 0.00 N ATOM 192 CA ALA A 13 -5.806 2.124 -2.975 1.00 0.00 C ATOM 193 C ALA A 13 -4.573 2.204 -2.081 1.00 0.00 C ATOM 194 O ALA A 13 -3.754 3.113 -2.215 1.00 0.00 O ATOM 195 CB ALA A 13 -6.914 3.006 -2.399 1.00 0.00 C ATOM 0 H ALA A 13 -7.005 0.493 -2.419 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.545 2.478 -3.972 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.559 4.034 -2.326 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.786 2.969 -3.052 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.188 2.645 -1.408 1.00 0.00 H new ATOM 201 N ALA A 14 -4.448 1.245 -1.168 1.00 0.00 N ATOM 202 CA ALA A 14 -3.310 1.214 -0.253 1.00 0.00 C ATOM 203 C ALA A 14 -2.160 0.412 -0.852 1.00 0.00 C ATOM 204 O ALA A 14 -1.055 0.395 -0.310 1.00 0.00 O ATOM 205 CB ALA A 14 -3.730 0.590 1.079 1.00 0.00 C ATOM 0 H ALA A 14 -5.115 0.484 -1.042 1.00 0.00 H new ATOM 0 HA ALA A 14 -2.974 2.238 -0.086 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.876 0.570 1.757 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.531 1.182 1.522 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.082 -0.427 0.909 1.00 0.00 H new ATOM 211 N LYS A 15 -2.425 -0.252 -1.973 1.00 0.00 N ATOM 212 CA LYS A 15 -1.402 -1.052 -2.635 1.00 0.00 C ATOM 213 C LYS A 15 -0.186 -0.196 -2.972 1.00 0.00 C ATOM 214 O LYS A 15 0.952 -0.629 -2.802 1.00 0.00 O ATOM 215 CB LYS A 15 -1.969 -1.677 -3.915 1.00 0.00 C ATOM 216 CG LYS A 15 -2.087 -0.606 -5.007 1.00 0.00 C ATOM 217 CD LYS A 15 -2.967 -1.118 -6.152 1.00 0.00 C ATOM 218 CE LYS A 15 -2.156 -2.051 -7.055 1.00 0.00 C ATOM 219 NZ LYS A 15 -1.057 -1.284 -7.706 1.00 0.00 N ATOM 0 H LYS A 15 -3.333 -0.252 -2.439 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.092 -1.846 -1.955 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.321 -2.485 -4.254 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.947 -2.115 -3.715 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.514 0.305 -4.589 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.097 -0.350 -5.385 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.831 -1.647 -5.750 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.349 -0.278 -6.732 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.743 -2.872 -6.469 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.803 -2.494 -7.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.012 -1.531 -8.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.239 -0.265 -7.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -0.152 -1.521 -7.251 1.00 0.00 H new ATOM 233 N ALA A 16 -0.433 1.025 -3.438 1.00 0.00 N ATOM 234 CA ALA A 16 0.657 1.928 -3.779 1.00 0.00 C ATOM 235 C ALA A 16 1.571 2.086 -2.579 1.00 0.00 C ATOM 236 O ALA A 16 2.751 1.735 -2.624 1.00 0.00 O ATOM 237 CB ALA A 16 0.097 3.294 -4.172 1.00 0.00 C ATOM 0 H ALA A 16 -1.367 1.407 -3.586 1.00 0.00 H new ATOM 0 HA ALA A 16 1.217 1.515 -4.618 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.918 3.964 -4.426 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.561 3.183 -5.034 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.466 3.710 -3.337 1.00 0.00 H new ATOM 243 N ALA A 17 1.001 2.600 -1.501 1.00 0.00 N ATOM 244 CA ALA A 17 1.751 2.790 -0.267 1.00 0.00 C ATOM 245 C ALA A 17 2.490 1.513 0.084 1.00 0.00 C ATOM 246 O ALA A 17 3.706 1.506 0.271 1.00 0.00 O ATOM 247 CB ALA A 17 0.792 3.139 0.868 1.00 0.00 C ATOM 0 H ALA A 17 0.025 2.893 -1.454 1.00 0.00 H new ATOM 0 HA ALA A 17 2.466 3.601 -0.406 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.356 3.281 1.790 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.259 4.058 0.624 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.076 2.328 1.001 1.00 0.00 H new ATOM 253 N ALA A 18 1.724 0.438 0.171 1.00 0.00 N ATOM 254 CA ALA A 18 2.262 -0.880 0.500 1.00 0.00 C ATOM 255 C ALA A 18 3.703 -1.027 0.010 1.00 0.00 C ATOM 256 O ALA A 18 4.602 -1.344 0.789 1.00 0.00 O ATOM 257 CB ALA A 18 1.388 -1.965 -0.136 1.00 0.00 C ATOM 0 H ALA A 18 0.716 0.449 0.017 1.00 0.00 H new ATOM 0 HA ALA A 18 2.258 -0.990 1.584 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.791 -2.947 0.110 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.371 -1.883 0.247 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.380 -1.837 -1.218 1.00 0.00 H new ATOM 263 N LYS A 19 3.918 -0.795 -1.283 1.00 0.00 N ATOM 264 CA LYS A 19 5.255 -0.907 -1.852 1.00 0.00 C ATOM 265 C LYS A 19 6.085 0.322 -1.498 1.00 0.00 C ATOM 266 O LYS A 19 7.036 0.242 -0.720 1.00 0.00 O ATOM 267 CB LYS A 19 5.186 -1.044 -3.380 1.00 0.00 C ATOM 268 CG LYS A 19 3.990 -1.919 -3.794 1.00 0.00 C ATOM 269 CD LYS A 19 3.056 -1.108 -4.696 1.00 0.00 C ATOM 270 CE LYS A 19 1.841 -1.958 -5.073 1.00 0.00 C ATOM 271 NZ LYS A 19 2.243 -2.977 -6.084 1.00 0.00 N ATOM 0 H LYS A 19 3.191 -0.531 -1.949 1.00 0.00 H new ATOM 0 HA LYS A 19 5.724 -1.798 -1.434 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.096 -0.058 -3.835 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.111 -1.484 -3.753 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.340 -2.808 -4.319 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.453 -2.262 -2.910 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.734 -0.202 -4.182 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.585 -0.793 -5.595 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.438 -2.448 -4.187 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.050 -1.324 -5.474 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.395 -3.453 -6.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.747 -2.511 -6.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.868 -3.679 -5.639 1.00 0.00 H new ATOM 285 N ALA A 20 5.716 1.458 -2.082 1.00 0.00 N ATOM 286 CA ALA A 20 6.428 2.707 -1.835 1.00 0.00 C ATOM 287 C ALA A 20 6.802 2.839 -0.361 1.00 0.00 C ATOM 288 O ALA A 20 7.708 3.594 -0.006 1.00 0.00 O ATOM 289 CB ALA A 20 5.557 3.893 -2.250 1.00 0.00 C ATOM 0 H ALA A 20 4.931 1.539 -2.728 1.00 0.00 H new ATOM 0 HA ALA A 20 7.344 2.700 -2.426 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.095 4.822 -2.063 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.321 3.818 -3.312 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.633 3.886 -1.672 1.00 0.00 H new ATOM 295 N ALA A 21 6.100 2.102 0.493 1.00 0.00 N ATOM 296 CA ALA A 21 6.369 2.148 1.926 1.00 0.00 C ATOM 297 C ALA A 21 7.664 1.411 2.250 1.00 0.00 C ATOM 298 O ALA A 21 8.645 2.017 2.680 1.00 0.00 O ATOM 299 CB ALA A 21 5.212 1.510 2.695 1.00 0.00 C ATOM 0 H ALA A 21 5.346 1.471 0.221 1.00 0.00 H new ATOM 0 HA ALA A 21 6.472 3.191 2.225 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.421 1.548 3.764 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.291 2.055 2.485 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.098 0.471 2.385 1.00 0.00 H new