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+ -114:sc= -1.23 (180deg=-3.6!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -165:sc= -0.0105 (180deg=-0.225) USER MOD ----------------------------------------------------------------- ATOM 137 N ALA A 9 -11.880 -2.421 -1.997 1.00 0.00 N ATOM 138 CA ALA A 9 -11.240 -1.127 -2.190 1.00 0.00 C ATOM 139 C ALA A 9 -10.051 -0.971 -1.247 1.00 0.00 C ATOM 140 O ALA A 9 -9.021 -0.406 -1.619 1.00 0.00 O ATOM 141 CB ALA A 9 -12.245 -0.001 -1.940 1.00 0.00 C ATOM 0 HA ALA A 9 -10.883 -1.071 -3.218 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -11.756 0.962 -2.087 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -13.078 -0.095 -2.637 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -12.618 -0.066 -0.918 1.00 0.00 H new ATOM 147 N GLY A 10 -10.199 -1.473 -0.026 1.00 0.00 N ATOM 148 CA GLY A 10 -9.130 -1.381 0.961 1.00 0.00 C ATOM 149 C GLY A 10 -7.817 -1.891 0.384 1.00 0.00 C ATOM 150 O GLY A 10 -6.846 -1.143 0.272 1.00 0.00 O ATOM 0 H GLY A 10 -11.042 -1.944 0.302 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -9.014 -0.346 1.282 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.394 -1.962 1.845 1.00 0.00 H new ATOM 154 N LYS A 11 -7.792 -3.167 0.012 1.00 0.00 N ATOM 155 CA LYS A 11 -6.588 -3.754 -0.559 1.00 0.00 C ATOM 156 C LYS A 11 -6.010 -2.821 -1.615 1.00 0.00 C ATOM 157 O LYS A 11 -4.794 -2.657 -1.717 1.00 0.00 O ATOM 158 CB LYS A 11 -6.914 -5.112 -1.189 1.00 0.00 C ATOM 159 CG LYS A 11 -7.094 -6.156 -0.085 1.00 0.00 C ATOM 160 CD LYS A 11 -7.552 -7.485 -0.700 1.00 0.00 C ATOM 161 CE LYS A 11 -9.026 -7.396 -1.119 1.00 0.00 C ATOM 162 NZ LYS A 11 -9.117 -6.868 -2.510 1.00 0.00 N ATOM 0 H LYS A 11 -8.582 -3.807 0.095 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.854 -3.898 0.234 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.822 -5.039 -1.787 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.112 -5.414 -1.863 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.156 -6.297 0.452 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.828 -5.808 0.642 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.934 -7.725 -1.565 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.419 -8.292 0.020 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.491 -8.380 -1.061 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.571 -6.745 -0.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.576 -5.935 -2.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.161 -6.778 -2.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.677 -7.522 -3.094 1.00 0.00 H new ATOM 176 N GLU A 12 -6.895 -2.204 -2.391 1.00 0.00 N ATOM 177 CA GLU A 12 -6.470 -1.278 -3.426 1.00 0.00 C ATOM 178 C GLU A 12 -6.120 0.070 -2.810 1.00 0.00 C ATOM 179 O GLU A 12 -5.391 0.865 -3.404 1.00 0.00 O ATOM 180 CB GLU A 12 -7.584 -1.098 -4.460 1.00 0.00 C ATOM 181 CG GLU A 12 -7.960 -2.458 -5.049 1.00 0.00 C ATOM 182 CD GLU A 12 -9.068 -2.290 -6.083 1.00 0.00 C ATOM 183 OE1 GLU A 12 -9.227 -1.186 -6.577 1.00 0.00 O ATOM 184 OE2 GLU A 12 -9.741 -3.268 -6.365 1.00 0.00 O ATOM 0 H GLU A 12 -7.905 -2.330 -2.321 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.587 -1.686 -3.919 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.456 -0.638 -3.994 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.254 -0.426 -5.252 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.086 -2.917 -5.511 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -8.290 -3.128 -4.256 1.00 0.00 H new ATOM 191 N ALA A 13 -6.640 0.322 -1.611 1.00 0.00 N ATOM 192 CA ALA A 13 -6.367 1.577 -0.921 1.00 0.00 C ATOM 193 C ALA A 13 -5.068 1.468 -0.128 1.00 0.00 C ATOM 194 O ALA A 13 -4.413 2.471 0.152 1.00 0.00 O ATOM 195 CB ALA A 13 -7.519 1.917 0.025 1.00 0.00 C ATOM 0 H ALA A 13 -7.247 -0.321 -1.102 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.267 2.369 -1.663 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.305 2.856 0.536 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.442 2.016 -0.546 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -7.632 1.121 0.761 1.00 0.00 H new ATOM 201 N ALA A 14 -4.703 0.238 0.228 1.00 0.00 N ATOM 202 CA ALA A 14 -3.479 0.003 0.988 1.00 0.00 C ATOM 203 C ALA A 14 -2.292 -0.182 0.049 1.00 0.00 C ATOM 204 O ALA A 14 -1.138 -0.120 0.474 1.00 0.00 O ATOM 205 CB ALA A 14 -3.640 -1.243 1.860 1.00 0.00 C ATOM 0 H ALA A 14 -5.233 -0.604 0.004 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.294 0.870 1.622 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -2.723 -1.413 2.425 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.470 -1.099 2.551 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.841 -2.107 1.227 1.00 0.00 H new ATOM 211 N LYS A 15 -2.580 -0.410 -1.229 1.00 0.00 N ATOM 212 CA LYS A 15 -1.525 -0.604 -2.217 1.00 0.00 C ATOM 213 C LYS A 15 -0.551 0.569 -2.195 1.00 0.00 C ATOM 214 O LYS A 15 0.658 0.383 -2.333 1.00 0.00 O ATOM 215 CB LYS A 15 -2.133 -0.755 -3.617 1.00 0.00 C ATOM 216 CG LYS A 15 -2.545 0.617 -4.157 1.00 0.00 C ATOM 217 CD LYS A 15 -3.440 0.438 -5.387 1.00 0.00 C ATOM 218 CE LYS A 15 -2.626 -0.173 -6.530 1.00 0.00 C ATOM 219 NZ LYS A 15 -3.356 0.017 -7.816 1.00 0.00 N ATOM 0 H LYS A 15 -3.528 -0.465 -1.602 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.980 -1.514 -1.967 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.410 -1.218 -4.289 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.000 -1.415 -3.577 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.076 1.178 -3.387 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.660 1.196 -4.420 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.285 -0.206 -5.144 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.851 1.400 -5.693 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -1.644 0.298 -6.584 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.461 -1.235 -6.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.804 -0.398 -8.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.283 -0.451 -7.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.491 1.033 -7.991 1.00 0.00 H new ATOM 233 N ALA A 16 -1.079 1.775 -2.005 1.00 0.00 N ATOM 234 CA ALA A 16 -0.236 2.961 -1.952 1.00 0.00 C ATOM 235 C ALA A 16 0.811 2.783 -0.870 1.00 0.00 C ATOM 236 O ALA A 16 2.012 2.760 -1.138 1.00 0.00 O ATOM 237 CB ALA A 16 -1.084 4.192 -1.641 1.00 0.00 C ATOM 0 H ALA A 16 -2.076 1.954 -1.887 1.00 0.00 H new ATOM 0 HA ALA A 16 0.250 3.099 -2.918 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.445 5.074 -1.603 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.836 4.322 -2.419 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.577 4.060 -0.678 1.00 0.00 H new ATOM 243 N ALA A 17 0.334 2.636 0.356 1.00 0.00 N ATOM 244 CA ALA A 17 1.220 2.433 1.494 1.00 0.00 C ATOM 245 C ALA A 17 2.229 1.348 1.167 1.00 0.00 C ATOM 246 O ALA A 17 3.438 1.548 1.263 1.00 0.00 O ATOM 247 CB ALA A 17 0.405 2.006 2.712 1.00 0.00 C ATOM 0 H ALA A 17 -0.659 2.653 0.589 1.00 0.00 H new ATOM 0 HA ALA A 17 1.740 3.366 1.711 1.00 0.00 H new ATOM 0 HB1 ALA A 17 1.072 1.855 3.561 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -0.321 2.782 2.954 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.118 1.075 2.492 1.00 0.00 H new ATOM 253 N ALA A 18 1.697 0.201 0.783 1.00 0.00 N ATOM 254 CA ALA A 18 2.514 -0.957 0.427 1.00 0.00 C ATOM 255 C ALA A 18 3.863 -0.527 -0.153 1.00 0.00 C ATOM 256 O ALA A 18 4.914 -0.941 0.332 1.00 0.00 O ATOM 257 CB ALA A 18 1.764 -1.819 -0.594 1.00 0.00 C ATOM 0 H ALA A 18 0.692 0.041 0.708 1.00 0.00 H new ATOM 0 HA ALA A 18 2.702 -1.534 1.332 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.374 -2.683 -0.859 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.823 -2.159 -0.162 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.561 -1.230 -1.488 1.00 0.00 H new ATOM 263 N LYS A 19 3.826 0.304 -1.193 1.00 0.00 N ATOM 264 CA LYS A 19 5.055 0.775 -1.820 1.00 0.00 C ATOM 265 C LYS A 19 5.681 1.888 -0.989 1.00 0.00 C ATOM 266 O LYS A 19 6.726 1.702 -0.366 1.00 0.00 O ATOM 267 CB LYS A 19 4.777 1.300 -3.237 1.00 0.00 C ATOM 268 CG LYS A 19 3.716 0.435 -3.940 1.00 0.00 C ATOM 269 CD LYS A 19 2.529 1.314 -4.342 1.00 0.00 C ATOM 270 CE LYS A 19 1.472 0.460 -5.045 1.00 0.00 C ATOM 271 NZ LYS A 19 1.972 0.058 -6.390 1.00 0.00 N ATOM 0 H LYS A 19 2.968 0.661 -1.614 1.00 0.00 H new ATOM 0 HA LYS A 19 5.744 -0.067 -1.880 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.435 2.334 -3.186 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.699 1.297 -3.818 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.145 -0.041 -4.822 1.00 0.00 H new ATOM 0 HG3 LYS A 19 3.383 -0.363 -3.276 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.100 1.788 -3.460 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.863 2.114 -5.003 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.249 -0.425 -4.449 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.543 1.021 -5.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.180 -0.297 -6.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.400 0.880 -6.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.686 -0.691 -6.285 1.00 0.00 H new ATOM 285 N ALA A 20 5.031 3.048 -0.988 1.00 0.00 N ATOM 286 CA ALA A 20 5.525 4.195 -0.234 1.00 0.00 C ATOM 287 C ALA A 20 6.035 3.763 1.137 1.00 0.00 C ATOM 288 O ALA A 20 6.814 4.473 1.773 1.00 0.00 O ATOM 289 CB ALA A 20 4.409 5.227 -0.063 1.00 0.00 C ATOM 0 H ALA A 20 4.165 3.218 -1.499 1.00 0.00 H new ATOM 0 HA ALA A 20 6.351 4.639 -0.790 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.786 6.080 0.501 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.069 5.561 -1.043 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.576 4.776 0.475 1.00 0.00 H new ATOM 295 N ALA A 21 5.590 2.594 1.586 1.00 0.00 N ATOM 296 CA ALA A 21 6.007 2.074 2.885 1.00 0.00 C ATOM 297 C ALA A 21 7.328 1.324 2.758 1.00 0.00 C ATOM 298 O ALA A 21 8.355 1.763 3.278 1.00 0.00 O ATOM 299 CB ALA A 21 4.935 1.133 3.439 1.00 0.00 C ATOM 0 H ALA A 21 4.945 1.992 1.074 1.00 0.00 H new ATOM 0 HA ALA A 21 6.141 2.913 3.568 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.253 0.749 4.408 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.998 1.677 3.554 1.00 0.00 H new ATOM 0 HB3 ALA A 21 4.789 0.301 2.750 1.00 0.00 H new