USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 152:sc= 0.0081 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -164:sc=-0.00557 (180deg=-0.226) USER MOD ----------------------------------------------------------------- ATOM 137 N ALA A 9 -12.017 -1.282 -3.294 1.00 0.00 N ATOM 138 CA ALA A 9 -11.376 -0.390 -4.245 1.00 0.00 C ATOM 139 C ALA A 9 -10.133 0.249 -3.633 1.00 0.00 C ATOM 140 O ALA A 9 -9.083 0.322 -4.271 1.00 0.00 O ATOM 141 CB ALA A 9 -12.355 0.704 -4.676 1.00 0.00 C ATOM 0 HA ALA A 9 -11.077 -0.974 -5.115 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.867 1.369 -5.389 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.228 0.248 -5.144 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.669 1.276 -3.803 1.00 0.00 H new ATOM 147 N GLY A 10 -10.261 0.709 -2.393 1.00 0.00 N ATOM 148 CA GLY A 10 -9.140 1.341 -1.706 1.00 0.00 C ATOM 149 C GLY A 10 -7.921 0.430 -1.709 1.00 0.00 C ATOM 150 O GLY A 10 -6.854 0.808 -2.191 1.00 0.00 O ATOM 0 H GLY A 10 -11.121 0.657 -1.847 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.895 2.285 -2.193 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.422 1.575 -0.679 1.00 0.00 H new ATOM 154 N LYS A 11 -8.082 -0.776 -1.173 1.00 0.00 N ATOM 155 CA LYS A 11 -6.982 -1.729 -1.132 1.00 0.00 C ATOM 156 C LYS A 11 -6.293 -1.787 -2.489 1.00 0.00 C ATOM 157 O LYS A 11 -5.074 -1.936 -2.576 1.00 0.00 O ATOM 158 CB LYS A 11 -7.503 -3.118 -0.757 1.00 0.00 C ATOM 159 CG LYS A 11 -6.330 -4.011 -0.341 1.00 0.00 C ATOM 160 CD LYS A 11 -6.855 -5.373 0.129 1.00 0.00 C ATOM 161 CE LYS A 11 -7.225 -5.303 1.614 1.00 0.00 C ATOM 162 NZ LYS A 11 -7.670 -6.647 2.078 1.00 0.00 N ATOM 0 H LYS A 11 -8.954 -1.113 -0.765 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.264 -1.404 -0.380 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.221 -3.040 0.059 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.029 -3.561 -1.603 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.647 -4.144 -1.180 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.763 -3.534 0.459 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.727 -5.659 -0.459 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.097 -6.140 -0.030 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.367 -4.970 2.198 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.019 -4.572 1.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.921 -6.601 3.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.500 -6.947 1.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.900 -7.333 1.945 1.00 0.00 H new ATOM 176 N GLU A 12 -7.087 -1.657 -3.548 1.00 0.00 N ATOM 177 CA GLU A 12 -6.554 -1.685 -4.900 1.00 0.00 C ATOM 178 C GLU A 12 -5.969 -0.324 -5.265 1.00 0.00 C ATOM 179 O GLU A 12 -5.138 -0.217 -6.167 1.00 0.00 O ATOM 180 CB GLU A 12 -7.662 -2.054 -5.891 1.00 0.00 C ATOM 181 CG GLU A 12 -7.922 -3.562 -5.831 1.00 0.00 C ATOM 182 CD GLU A 12 -6.775 -4.315 -6.498 1.00 0.00 C ATOM 183 OE1 GLU A 12 -5.962 -3.669 -7.139 1.00 0.00 O ATOM 184 OE2 GLU A 12 -6.728 -5.526 -6.358 1.00 0.00 O ATOM 0 H GLU A 12 -8.098 -1.532 -3.493 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.764 -2.434 -4.949 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.574 -1.507 -5.652 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.372 -1.764 -6.901 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.023 -3.881 -4.794 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.862 -3.798 -6.330 1.00 0.00 H new ATOM 191 N ALA A 13 -6.406 0.714 -4.555 1.00 0.00 N ATOM 192 CA ALA A 13 -5.914 2.065 -4.810 1.00 0.00 C ATOM 193 C ALA A 13 -4.699 2.359 -3.937 1.00 0.00 C ATOM 194 O ALA A 13 -3.867 3.201 -4.277 1.00 0.00 O ATOM 195 CB ALA A 13 -7.015 3.085 -4.518 1.00 0.00 C ATOM 0 H ALA A 13 -7.094 0.647 -3.805 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.623 2.138 -5.858 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.640 4.090 -4.711 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.873 2.888 -5.161 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.318 3.005 -3.474 1.00 0.00 H new ATOM 201 N ALA A 14 -4.603 1.656 -2.812 1.00 0.00 N ATOM 202 CA ALA A 14 -3.484 1.844 -1.894 1.00 0.00 C ATOM 203 C ALA A 14 -2.361 0.865 -2.217 1.00 0.00 C ATOM 204 O ALA A 14 -1.220 1.054 -1.796 1.00 0.00 O ATOM 205 CB ALA A 14 -3.951 1.629 -0.453 1.00 0.00 C ATOM 0 H ALA A 14 -5.282 0.955 -2.515 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.110 2.862 -2.007 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.111 1.771 0.227 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.736 2.346 -0.214 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.339 0.616 -0.344 1.00 0.00 H new ATOM 211 N LYS A 15 -2.691 -0.181 -2.969 1.00 0.00 N ATOM 212 CA LYS A 15 -1.700 -1.183 -3.344 1.00 0.00 C ATOM 213 C LYS A 15 -0.403 -0.511 -3.781 1.00 0.00 C ATOM 214 O LYS A 15 0.677 -1.081 -3.639 1.00 0.00 O ATOM 215 CB LYS A 15 -2.241 -2.058 -4.481 1.00 0.00 C ATOM 216 CG LYS A 15 -2.327 -1.236 -5.770 1.00 0.00 C ATOM 217 CD LYS A 15 -3.050 -2.050 -6.846 1.00 0.00 C ATOM 218 CE LYS A 15 -3.094 -1.251 -8.148 1.00 0.00 C ATOM 219 NZ LYS A 15 -3.858 -2.015 -9.174 1.00 0.00 N ATOM 0 H LYS A 15 -3.630 -0.356 -3.328 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.495 -1.810 -2.476 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.590 -2.920 -4.631 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.226 -2.444 -4.218 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.860 -0.303 -5.585 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.327 -0.969 -6.111 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -2.536 -2.998 -7.006 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.062 -2.287 -6.518 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -3.563 -0.282 -7.977 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.082 -1.057 -8.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.295 -1.353 -9.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.213 -2.652 -9.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.600 -2.575 -8.708 1.00 0.00 H new ATOM 233 N ALA A 16 -0.516 0.709 -4.297 1.00 0.00 N ATOM 234 CA ALA A 16 0.658 1.452 -4.734 1.00 0.00 C ATOM 235 C ALA A 16 1.632 1.582 -3.577 1.00 0.00 C ATOM 236 O ALA A 16 2.758 1.088 -3.630 1.00 0.00 O ATOM 237 CB ALA A 16 0.242 2.845 -5.211 1.00 0.00 C ATOM 0 H ALA A 16 -1.401 1.200 -4.422 1.00 0.00 H new ATOM 0 HA ALA A 16 1.136 0.920 -5.556 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.124 3.396 -5.537 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.455 2.751 -6.043 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.239 3.381 -4.393 1.00 0.00 H new ATOM 243 N ALA A 17 1.172 2.240 -2.525 1.00 0.00 N ATOM 244 CA ALA A 17 1.988 2.426 -1.333 1.00 0.00 C ATOM 245 C ALA A 17 2.580 1.097 -0.902 1.00 0.00 C ATOM 246 O ALA A 17 3.793 0.958 -0.738 1.00 0.00 O ATOM 247 CB ALA A 17 1.125 2.976 -0.200 1.00 0.00 C ATOM 0 H ALA A 17 0.241 2.654 -2.471 1.00 0.00 H new ATOM 0 HA ALA A 17 2.790 3.128 -1.560 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.738 3.114 0.690 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.699 3.934 -0.499 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.321 2.274 0.019 1.00 0.00 H new ATOM 253 N ALA A 18 1.695 0.132 -0.721 1.00 0.00 N ATOM 254 CA ALA A 18 2.082 -1.213 -0.302 1.00 0.00 C ATOM 255 C ALA A 18 3.484 -1.565 -0.798 1.00 0.00 C ATOM 256 O ALA A 18 4.353 -1.938 -0.009 1.00 0.00 O ATOM 257 CB ALA A 18 1.072 -2.231 -0.843 1.00 0.00 C ATOM 0 H ALA A 18 0.692 0.253 -0.858 1.00 0.00 H new ATOM 0 HA ALA A 18 2.089 -1.243 0.788 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.362 -3.234 -0.529 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.080 -2.002 -0.453 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.054 -2.182 -1.932 1.00 0.00 H new ATOM 263 N LYS A 19 3.704 -1.441 -2.104 1.00 0.00 N ATOM 264 CA LYS A 19 5.010 -1.747 -2.673 1.00 0.00 C ATOM 265 C LYS A 19 5.999 -0.641 -2.330 1.00 0.00 C ATOM 266 O LYS A 19 6.942 -0.848 -1.566 1.00 0.00 O ATOM 267 CB LYS A 19 4.922 -1.882 -4.199 1.00 0.00 C ATOM 268 CG LYS A 19 3.639 -2.629 -4.604 1.00 0.00 C ATOM 269 CD LYS A 19 2.789 -1.724 -5.495 1.00 0.00 C ATOM 270 CE LYS A 19 1.525 -2.469 -5.925 1.00 0.00 C ATOM 271 NZ LYS A 19 1.887 -3.544 -6.891 1.00 0.00 N ATOM 0 H LYS A 19 3.004 -1.135 -2.780 1.00 0.00 H new ATOM 0 HA LYS A 19 5.349 -2.693 -2.251 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.934 -0.893 -4.658 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.795 -2.418 -4.573 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.891 -3.548 -5.134 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.076 -2.917 -3.716 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.522 -0.814 -4.957 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.360 -1.420 -6.372 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.030 -2.899 -5.055 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.819 -1.776 -6.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.032 -3.868 -7.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.569 -3.173 -7.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.314 -4.342 -6.378 1.00 0.00 H new ATOM 285 N ALA A 20 5.772 0.535 -2.906 1.00 0.00 N ATOM 286 CA ALA A 20 6.644 1.681 -2.663 1.00 0.00 C ATOM 287 C ALA A 20 7.057 1.744 -1.195 1.00 0.00 C ATOM 288 O ALA A 20 8.075 2.345 -0.852 1.00 0.00 O ATOM 289 CB ALA A 20 5.924 2.975 -3.048 1.00 0.00 C ATOM 0 H ALA A 20 4.996 0.720 -3.541 1.00 0.00 H new ATOM 0 HA ALA A 20 7.539 1.566 -3.274 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.581 3.825 -2.864 1.00 0.00 H new ATOM 0 HB2 ALA A 20 5.659 2.943 -4.105 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.019 3.080 -2.450 1.00 0.00 H new ATOM 295 N ALA A 21 6.261 1.119 -0.332 1.00 0.00 N ATOM 296 CA ALA A 21 6.556 1.111 1.097 1.00 0.00 C ATOM 297 C ALA A 21 7.704 0.153 1.400 1.00 0.00 C ATOM 298 O ALA A 21 8.785 0.574 1.811 1.00 0.00 O ATOM 299 CB ALA A 21 5.317 0.689 1.886 1.00 0.00 C ATOM 0 H ALA A 21 5.414 0.615 -0.594 1.00 0.00 H new ATOM 0 HA ALA A 21 6.848 2.118 1.394 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.548 0.686 2.951 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.506 1.391 1.692 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.013 -0.311 1.578 1.00 0.00 H new