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+ -167:sc= 0 (180deg=-0.206) USER MOD Single : A 15 LYS NZ :NH3+ -148:sc= -0.229 (180deg=-1.19) USER MOD Single : A 19 LYS NZ :NH3+ -143:sc= 0 (180deg=-0.00238) USER MOD ----------------------------------------------------------------- ATOM 137 N ALA A 9 -11.980 -1.992 -1.766 1.00 0.00 N ATOM 138 CA ALA A 9 -11.568 -0.684 -2.261 1.00 0.00 C ATOM 139 C ALA A 9 -10.328 -0.198 -1.518 1.00 0.00 C ATOM 140 O ALA A 9 -9.378 0.292 -2.130 1.00 0.00 O ATOM 141 CB ALA A 9 -12.703 0.325 -2.080 1.00 0.00 C ATOM 0 HA ALA A 9 -11.331 -0.775 -3.321 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -12.387 1.299 -2.452 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.579 -0.009 -2.636 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.954 0.405 -1.022 1.00 0.00 H new ATOM 147 N GLY A 10 -10.342 -0.338 -0.196 1.00 0.00 N ATOM 148 CA GLY A 10 -9.211 0.090 0.618 1.00 0.00 C ATOM 149 C GLY A 10 -7.941 -0.645 0.210 1.00 0.00 C ATOM 150 O GLY A 10 -6.952 -0.022 -0.175 1.00 0.00 O ATOM 0 H GLY A 10 -11.117 -0.741 0.330 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.065 1.165 0.509 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.423 -0.098 1.671 1.00 0.00 H new ATOM 154 N LYS A 11 -7.973 -1.970 0.291 1.00 0.00 N ATOM 155 CA LYS A 11 -6.813 -2.769 -0.083 1.00 0.00 C ATOM 156 C LYS A 11 -6.255 -2.278 -1.411 1.00 0.00 C ATOM 157 O LYS A 11 -5.043 -2.262 -1.623 1.00 0.00 O ATOM 158 CB LYS A 11 -7.204 -4.244 -0.201 1.00 0.00 C ATOM 159 CG LYS A 11 -7.554 -4.792 1.185 1.00 0.00 C ATOM 160 CD LYS A 11 -8.146 -6.195 1.043 1.00 0.00 C ATOM 161 CE LYS A 11 -8.588 -6.704 2.417 1.00 0.00 C ATOM 162 NZ LYS A 11 -7.387 -6.953 3.264 1.00 0.00 N ATOM 0 H LYS A 11 -8.779 -2.508 0.608 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.050 -2.666 0.689 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.056 -4.353 -0.872 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.382 -4.816 -0.633 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.662 -4.823 1.811 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.268 -4.133 1.679 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.995 -6.175 0.360 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.407 -6.871 0.613 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.239 -5.972 2.896 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.166 -7.622 2.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.663 -7.499 4.105 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.683 -7.489 2.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.977 -6.044 3.560 1.00 0.00 H new ATOM 176 N GLU A 12 -7.154 -1.866 -2.300 1.00 0.00 N ATOM 177 CA GLU A 12 -6.754 -1.362 -3.603 1.00 0.00 C ATOM 178 C GLU A 12 -6.272 0.079 -3.485 1.00 0.00 C ATOM 179 O GLU A 12 -5.519 0.563 -4.330 1.00 0.00 O ATOM 180 CB GLU A 12 -7.934 -1.433 -4.576 1.00 0.00 C ATOM 181 CG GLU A 12 -8.168 -2.887 -4.994 1.00 0.00 C ATOM 182 CD GLU A 12 -7.050 -3.348 -5.923 1.00 0.00 C ATOM 183 OE1 GLU A 12 -6.353 -2.496 -6.446 1.00 0.00 O ATOM 184 OE2 GLU A 12 -6.909 -4.547 -6.096 1.00 0.00 O ATOM 0 H GLU A 12 -8.161 -1.872 -2.139 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.939 -1.979 -3.981 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.831 -1.030 -4.106 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.732 -0.820 -5.454 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.206 -3.526 -4.112 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.131 -2.979 -5.496 1.00 0.00 H new ATOM 191 N ALA A 13 -6.711 0.759 -2.428 1.00 0.00 N ATOM 192 CA ALA A 13 -6.316 2.146 -2.206 1.00 0.00 C ATOM 193 C ALA A 13 -4.999 2.206 -1.439 1.00 0.00 C ATOM 194 O ALA A 13 -4.243 3.171 -1.560 1.00 0.00 O ATOM 195 CB ALA A 13 -7.403 2.878 -1.416 1.00 0.00 C ATOM 0 H ALA A 13 -7.335 0.375 -1.718 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.185 2.629 -3.174 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.101 3.913 -1.254 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.337 2.856 -1.977 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.546 2.387 -0.453 1.00 0.00 H new ATOM 201 N ALA A 14 -4.730 1.169 -0.652 1.00 0.00 N ATOM 202 CA ALA A 14 -3.500 1.112 0.131 1.00 0.00 C ATOM 203 C ALA A 14 -2.375 0.484 -0.687 1.00 0.00 C ATOM 204 O ALA A 14 -1.200 0.600 -0.338 1.00 0.00 O ATOM 205 CB ALA A 14 -3.726 0.293 1.402 1.00 0.00 C ATOM 0 H ALA A 14 -5.343 0.361 -0.540 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.216 2.129 0.401 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.803 0.256 1.980 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.510 0.758 2.000 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -4.027 -0.720 1.134 1.00 0.00 H new ATOM 211 N LYS A 15 -2.744 -0.182 -1.777 1.00 0.00 N ATOM 212 CA LYS A 15 -1.757 -0.825 -2.638 1.00 0.00 C ATOM 213 C LYS A 15 -0.611 0.132 -2.947 1.00 0.00 C ATOM 214 O LYS A 15 0.554 -0.261 -2.932 1.00 0.00 O ATOM 215 CB LYS A 15 -2.419 -1.279 -3.943 1.00 0.00 C ATOM 216 CG LYS A 15 -2.735 -0.057 -4.813 1.00 0.00 C ATOM 217 CD LYS A 15 -3.698 -0.448 -5.940 1.00 0.00 C ATOM 218 CE LYS A 15 -2.919 -1.109 -7.079 1.00 0.00 C ATOM 219 NZ LYS A 15 -1.939 -0.135 -7.638 1.00 0.00 N ATOM 0 H LYS A 15 -3.711 -0.290 -2.083 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.356 -1.693 -2.116 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.758 -1.959 -4.480 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.334 -1.830 -3.726 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.178 0.729 -4.202 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.815 0.347 -5.234 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.457 -1.132 -5.561 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.220 0.435 -6.308 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.400 -1.995 -6.713 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.604 -1.440 -7.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -1.811 -0.315 -8.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.294 0.833 -7.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.027 -0.242 -7.150 1.00 0.00 H new ATOM 233 N ALA A 16 -0.947 1.390 -3.212 1.00 0.00 N ATOM 234 CA ALA A 16 0.070 2.391 -3.508 1.00 0.00 C ATOM 235 C ALA A 16 1.076 2.432 -2.373 1.00 0.00 C ATOM 236 O ALA A 16 2.262 2.157 -2.557 1.00 0.00 O ATOM 237 CB ALA A 16 -0.582 3.765 -3.662 1.00 0.00 C ATOM 0 H ALA A 16 -1.906 1.738 -3.228 1.00 0.00 H new ATOM 0 HA ALA A 16 0.575 2.130 -4.438 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.184 4.508 -3.883 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.305 3.735 -4.477 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.090 4.032 -2.736 1.00 0.00 H new ATOM 243 N ALA A 17 0.578 2.763 -1.193 1.00 0.00 N ATOM 244 CA ALA A 17 1.420 2.823 -0.007 1.00 0.00 C ATOM 245 C ALA A 17 2.247 1.555 0.101 1.00 0.00 C ATOM 246 O ALA A 17 3.473 1.593 0.202 1.00 0.00 O ATOM 247 CB ALA A 17 0.545 2.955 1.238 1.00 0.00 C ATOM 0 H ALA A 17 -0.402 2.994 -1.030 1.00 0.00 H new ATOM 0 HA ALA A 17 2.082 3.686 -0.085 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.178 3.000 2.124 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.049 3.866 1.170 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.119 2.093 1.309 1.00 0.00 H new ATOM 253 N ALA A 18 1.541 0.436 0.079 1.00 0.00 N ATOM 254 CA ALA A 18 2.164 -0.882 0.172 1.00 0.00 C ATOM 255 C ALA A 18 3.572 -0.874 -0.429 1.00 0.00 C ATOM 256 O ALA A 18 4.536 -1.261 0.232 1.00 0.00 O ATOM 257 CB ALA A 18 1.297 -1.912 -0.561 1.00 0.00 C ATOM 0 H ALA A 18 0.525 0.411 -0.003 1.00 0.00 H new ATOM 0 HA ALA A 18 2.246 -1.148 1.226 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.763 -2.895 -0.491 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.308 -1.946 -0.105 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.203 -1.629 -1.609 1.00 0.00 H new ATOM 263 N LYS A 19 3.685 -0.432 -1.678 1.00 0.00 N ATOM 264 CA LYS A 19 4.982 -0.385 -2.340 1.00 0.00 C ATOM 265 C LYS A 19 5.798 0.794 -1.822 1.00 0.00 C ATOM 266 O LYS A 19 6.811 0.615 -1.147 1.00 0.00 O ATOM 267 CB LYS A 19 4.811 -0.244 -3.860 1.00 0.00 C ATOM 268 CG LYS A 19 3.640 -1.112 -4.355 1.00 0.00 C ATOM 269 CD LYS A 19 2.560 -0.212 -4.960 1.00 0.00 C ATOM 270 CE LYS A 19 1.354 -1.059 -5.372 1.00 0.00 C ATOM 271 NZ LYS A 19 1.649 -1.749 -6.660 1.00 0.00 N ATOM 0 H LYS A 19 2.903 -0.105 -2.246 1.00 0.00 H new ATOM 0 HA LYS A 19 5.504 -1.317 -2.121 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.631 0.800 -4.116 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.730 -0.542 -4.364 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.992 -1.827 -5.099 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.226 -1.690 -3.528 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.255 0.544 -4.236 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.957 0.318 -5.826 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.129 -1.792 -4.597 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.472 -0.428 -5.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.787 -1.782 -7.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.391 -1.229 -7.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.974 -2.718 -6.468 1.00 0.00 H new ATOM 285 N ALA A 20 5.346 1.999 -2.152 1.00 0.00 N ATOM 286 CA ALA A 20 6.035 3.212 -1.723 1.00 0.00 C ATOM 287 C ALA A 20 6.461 3.112 -0.261 1.00 0.00 C ATOM 288 O ALA A 20 7.299 3.886 0.204 1.00 0.00 O ATOM 289 CB ALA A 20 5.119 4.423 -1.908 1.00 0.00 C ATOM 0 H ALA A 20 4.510 2.162 -2.712 1.00 0.00 H new ATOM 0 HA ALA A 20 6.929 3.330 -2.336 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.639 5.325 -1.586 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.847 4.516 -2.959 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.217 4.291 -1.311 1.00 0.00 H new ATOM 295 N ALA A 21 5.879 2.159 0.461 1.00 0.00 N ATOM 296 CA ALA A 21 6.210 1.974 1.870 1.00 0.00 C ATOM 297 C ALA A 21 7.588 1.339 2.017 1.00 0.00 C ATOM 298 O ALA A 21 8.519 1.962 2.529 1.00 0.00 O ATOM 299 CB ALA A 21 5.162 1.084 2.540 1.00 0.00 C ATOM 0 H ALA A 21 5.182 1.508 0.098 1.00 0.00 H new ATOM 0 HA ALA A 21 6.219 2.951 2.353 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.416 0.951 3.592 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.181 1.553 2.460 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.140 0.113 2.046 1.00 0.00 H new