USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 108 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 9 THR OG1 : rot 180:sc= 0.126 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.631 K(o=-0.63,f=0) USER MOD Single : A 14 THR OG1 : rot 160:sc= 0.383 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 162:sc= -0.0555 (180deg=-0.378) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 89 N ALA A 8 -2.195 -3.479 -3.465 1.00 0.38 N ATOM 90 CA ALA A 8 -2.406 -4.890 -3.773 1.00 0.26 C ATOM 91 C ALA A 8 -2.372 -5.767 -2.527 1.00 0.32 C ATOM 92 O ALA A 8 -1.974 -5.327 -1.452 1.00 0.44 O ATOM 93 CB ALA A 8 -1.340 -5.357 -4.736 1.00 0.28 C ATOM 0 HA ALA A 8 -3.397 -4.983 -4.217 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -1.495 -6.411 -4.968 1.00 0.28 H new ATOM 0 HB2 ALA A 8 -1.397 -4.771 -5.654 1.00 0.28 H new ATOM 0 HB3 ALA A 8 -0.357 -5.226 -4.283 1.00 0.28 H new ATOM 99 N THR A 9 -2.770 -7.018 -2.694 1.00 0.43 N ATOM 100 CA THR A 9 -2.712 -8.000 -1.624 1.00 0.60 C ATOM 101 C THR A 9 -1.266 -8.337 -1.276 1.00 0.52 C ATOM 102 O THR A 9 -0.940 -8.629 -0.126 1.00 0.95 O ATOM 103 CB THR A 9 -3.463 -9.273 -2.040 1.00 0.85 C ATOM 104 OG1 THR A 9 -3.386 -9.422 -3.465 1.00 1.36 O ATOM 105 CG2 THR A 9 -4.920 -9.216 -1.602 1.00 1.67 C ATOM 0 H THR A 9 -3.141 -7.380 -3.572 1.00 0.43 H new ATOM 0 HA THR A 9 -3.188 -7.575 -0.740 1.00 0.60 H new ATOM 0 HB THR A 9 -2.998 -10.129 -1.552 1.00 0.85 H new ATOM 0 HG1 THR A 9 -3.863 -10.235 -3.735 1.00 1.36 H new ATOM 0 HG21 THR A 9 -5.428 -10.130 -1.909 1.00 1.67 H new ATOM 0 HG22 THR A 9 -4.970 -9.120 -0.517 1.00 1.67 H new ATOM 0 HG23 THR A 9 -5.406 -8.357 -2.065 1.00 1.67 H new ATOM 113 N GLY A 10 -0.401 -8.281 -2.279 1.00 0.26 N ATOM 114 CA GLY A 10 1.016 -8.486 -2.054 1.00 0.25 C ATOM 115 C GLY A 10 1.734 -7.183 -1.783 1.00 0.22 C ATOM 116 O GLY A 10 2.964 -7.126 -1.763 1.00 0.34 O ATOM 0 H GLY A 10 -0.657 -8.096 -3.249 1.00 0.26 H new ATOM 0 HA2 GLY A 10 1.156 -9.161 -1.210 1.00 0.25 H new ATOM 0 HA3 GLY A 10 1.457 -8.970 -2.926 1.00 0.25 H new ATOM 120 N TYR A 11 0.958 -6.131 -1.574 1.00 0.14 N ATOM 121 CA TYR A 11 1.496 -4.811 -1.296 1.00 0.14 C ATOM 122 C TYR A 11 0.811 -4.215 -0.077 1.00 0.19 C ATOM 123 O TYR A 11 -0.062 -4.839 0.529 1.00 0.39 O ATOM 124 CB TYR A 11 1.312 -3.873 -2.495 1.00 0.17 C ATOM 125 CG TYR A 11 2.253 -4.147 -3.648 1.00 0.17 C ATOM 126 CD1 TYR A 11 2.029 -5.220 -4.499 1.00 0.33 C ATOM 127 CD2 TYR A 11 3.375 -3.357 -3.871 1.00 0.27 C ATOM 128 CE1 TYR A 11 2.879 -5.489 -5.548 1.00 0.39 C ATOM 129 CE2 TYR A 11 4.232 -3.622 -4.919 1.00 0.31 C ATOM 130 CZ TYR A 11 3.970 -4.606 -5.779 1.00 0.31 C ATOM 131 OH TYR A 11 4.832 -4.960 -6.795 1.00 0.41 O ATOM 0 H TYR A 11 -0.061 -6.169 -1.593 1.00 0.14 H new ATOM 0 HA TYR A 11 2.563 -4.919 -1.102 1.00 0.14 H new ATOM 0 HB2 TYR A 11 0.285 -3.955 -2.852 1.00 0.17 H new ATOM 0 HB3 TYR A 11 1.453 -2.845 -2.162 1.00 0.17 H new ATOM 0 HD1 TYR A 11 1.172 -5.856 -4.335 1.00 0.33 H new ATOM 0 HD2 TYR A 11 3.579 -2.524 -3.214 1.00 0.27 H new ATOM 0 HE1 TYR A 11 2.721 -6.350 -6.181 1.00 0.39 H new ATOM 0 HE2 TYR A 11 5.124 -3.026 -5.044 1.00 0.31 H new ATOM 0 HH TYR A 11 5.542 -4.289 -6.870 1.00 0.41 H new ATOM 141 N GLN A 12 1.208 -3.013 0.281 1.00 0.15 N ATOM 142 CA GLN A 12 0.618 -2.312 1.402 1.00 0.21 C ATOM 143 C GLN A 12 0.863 -0.827 1.237 1.00 0.19 C ATOM 144 O GLN A 12 1.606 -0.430 0.339 1.00 0.23 O ATOM 145 CB GLN A 12 1.219 -2.828 2.705 1.00 0.34 C ATOM 146 CG GLN A 12 2.698 -2.518 2.857 1.00 1.14 C ATOM 147 CD GLN A 12 3.320 -3.158 4.084 1.00 1.18 C ATOM 148 OE1 GLN A 12 4.505 -3.479 4.086 1.00 1.35 O ATOM 149 NE2 GLN A 12 2.538 -3.342 5.139 1.00 1.89 N ATOM 0 H GLN A 12 1.947 -2.495 -0.195 1.00 0.15 H new ATOM 0 HA GLN A 12 -0.457 -2.489 1.434 1.00 0.21 H new ATOM 0 HB2 GLN A 12 0.677 -2.391 3.544 1.00 0.34 H new ATOM 0 HB3 GLN A 12 1.075 -3.907 2.760 1.00 0.34 H new ATOM 0 HG2 GLN A 12 3.228 -2.861 1.968 1.00 1.14 H new ATOM 0 HG3 GLN A 12 2.832 -1.438 2.911 1.00 1.14 H new ATOM 0 HE21 GLN A 12 1.558 -3.063 5.102 1.00 1.89 H new ATOM 0 HE22 GLN A 12 2.917 -3.762 5.988 1.00 1.89 H new ATOM 158 N ARG A 13 0.242 -0.010 2.074 1.00 0.29 N ATOM 159 CA ARG A 13 0.411 1.429 1.969 1.00 0.28 C ATOM 160 C ARG A 13 1.595 1.891 2.798 1.00 0.28 C ATOM 161 O ARG A 13 1.813 1.419 3.912 1.00 0.54 O ATOM 162 CB ARG A 13 -0.846 2.181 2.414 1.00 0.47 C ATOM 163 CG ARG A 13 -1.248 1.922 3.862 1.00 1.48 C ATOM 164 CD ARG A 13 -2.576 2.579 4.202 1.00 1.60 C ATOM 165 NE ARG A 13 -3.694 1.945 3.506 1.00 1.99 N ATOM 166 CZ ARG A 13 -4.777 1.475 4.119 1.00 2.42 C ATOM 167 NH1 ARG A 13 -4.903 1.585 5.440 1.00 2.41 N ATOM 168 NH2 ARG A 13 -5.732 0.887 3.413 1.00 3.36 N ATOM 0 H ARG A 13 -0.377 -0.315 2.825 1.00 0.29 H new ATOM 0 HA ARG A 13 0.593 1.654 0.918 1.00 0.28 H new ATOM 0 HB2 ARG A 13 -0.683 3.250 2.279 1.00 0.47 H new ATOM 0 HB3 ARG A 13 -1.674 1.900 1.763 1.00 0.47 H new ATOM 0 HG2 ARG A 13 -1.319 0.848 4.034 1.00 1.48 H new ATOM 0 HG3 ARG A 13 -0.473 2.301 4.528 1.00 1.48 H new ATOM 0 HD2 ARG A 13 -2.742 2.526 5.278 1.00 1.60 H new ATOM 0 HD3 ARG A 13 -2.536 3.636 3.937 1.00 1.60 H new ATOM 0 HE ARG A 13 -3.641 1.858 2.491 1.00 1.99 H new ATOM 0 HH11 ARG A 13 -4.167 2.031 5.987 1.00 2.41 H new ATOM 0 HH12 ARG A 13 -5.736 1.223 5.905 1.00 2.41 H new ATOM 0 HH21 ARG A 13 -5.636 0.796 2.402 1.00 3.36 H new ATOM 0 HH22 ARG A 13 -6.563 0.526 3.881 1.00 3.36 H new ATOM 182 N THR A 14 2.363 2.797 2.236 1.00 0.17 N ATOM 183 CA THR A 14 3.485 3.382 2.931 1.00 0.31 C ATOM 184 C THR A 14 3.011 4.594 3.729 1.00 0.20 C ATOM 185 O THR A 14 1.803 4.799 3.883 1.00 0.18 O ATOM 186 CB THR A 14 4.581 3.787 1.924 1.00 0.50 C ATOM 187 OG1 THR A 14 4.133 4.877 1.104 1.00 0.51 O ATOM 188 CG2 THR A 14 4.936 2.605 1.033 1.00 0.70 C ATOM 0 H THR A 14 2.227 3.147 1.288 1.00 0.17 H new ATOM 0 HA THR A 14 3.909 2.650 3.618 1.00 0.31 H new ATOM 0 HB THR A 14 5.461 4.099 2.486 1.00 0.50 H new ATOM 0 HG1 THR A 14 4.908 5.329 0.709 1.00 0.51 H new ATOM 0 HG21 THR A 14 5.711 2.902 0.326 1.00 0.70 H new ATOM 0 HG22 THR A 14 5.302 1.783 1.648 1.00 0.70 H new ATOM 0 HG23 THR A 14 4.050 2.283 0.486 1.00 0.70 H new ATOM 196 N ALA A 15 3.945 5.395 4.225 1.00 0.32 N ATOM 197 CA ALA A 15 3.604 6.594 4.984 1.00 0.33 C ATOM 198 C ALA A 15 2.775 7.559 4.135 1.00 0.35 C ATOM 199 O ALA A 15 1.920 8.279 4.650 1.00 0.73 O ATOM 200 CB ALA A 15 4.869 7.283 5.479 1.00 0.56 C ATOM 0 H ALA A 15 4.947 5.237 4.116 1.00 0.32 H new ATOM 0 HA ALA A 15 3.005 6.294 5.844 1.00 0.33 H new ATOM 0 HB1 ALA A 15 4.600 8.176 6.044 1.00 0.56 H new ATOM 0 HB2 ALA A 15 5.427 6.602 6.122 1.00 0.56 H new ATOM 0 HB3 ALA A 15 5.487 7.565 4.627 1.00 0.56 H new ATOM 206 N ASP A 16 3.027 7.553 2.833 1.00 0.39 N ATOM 207 CA ASP A 16 2.329 8.442 1.912 1.00 0.54 C ATOM 208 C ASP A 16 1.330 7.654 1.066 1.00 0.52 C ATOM 209 O ASP A 16 0.895 8.089 0.001 1.00 0.85 O ATOM 210 CB ASP A 16 3.350 9.177 1.033 1.00 0.79 C ATOM 211 CG ASP A 16 2.737 10.256 0.162 1.00 1.57 C ATOM 212 OD1 ASP A 16 2.056 11.154 0.696 1.00 2.45 O ATOM 213 OD2 ASP A 16 2.951 10.218 -1.069 1.00 2.08 O ATOM 0 H ASP A 16 3.711 6.941 2.389 1.00 0.39 H new ATOM 0 HA ASP A 16 1.767 9.184 2.479 1.00 0.54 H new ATOM 0 HB2 ASP A 16 4.110 9.626 1.672 1.00 0.79 H new ATOM 0 HB3 ASP A 16 3.857 8.452 0.396 1.00 0.79 H new ATOM 218 N GLY A 17 0.972 6.481 1.560 1.00 0.25 N ATOM 219 CA GLY A 17 -0.043 5.678 0.903 1.00 0.33 C ATOM 220 C GLY A 17 0.411 5.108 -0.426 1.00 0.29 C ATOM 221 O GLY A 17 -0.407 4.837 -1.305 1.00 0.41 O ATOM 0 H GLY A 17 1.365 6.067 2.405 1.00 0.25 H new ATOM 0 HA2 GLY A 17 -0.332 4.859 1.562 1.00 0.33 H new ATOM 0 HA3 GLY A 17 -0.932 6.288 0.744 1.00 0.33 H new ATOM 225 N ARG A 18 1.712 4.932 -0.584 1.00 0.25 N ATOM 226 CA ARG A 18 2.252 4.323 -1.789 1.00 0.29 C ATOM 227 C ARG A 18 2.279 2.814 -1.601 1.00 0.24 C ATOM 228 O ARG A 18 2.066 2.329 -0.493 1.00 0.40 O ATOM 229 CB ARG A 18 3.651 4.865 -2.092 1.00 0.41 C ATOM 230 CG ARG A 18 3.713 6.384 -2.118 1.00 1.25 C ATOM 231 CD ARG A 18 2.746 6.973 -3.137 1.00 1.66 C ATOM 232 NE ARG A 18 2.685 8.431 -3.045 1.00 2.09 N ATOM 233 CZ ARG A 18 2.411 9.243 -4.067 1.00 2.82 C ATOM 234 NH1 ARG A 18 2.137 8.750 -5.269 1.00 3.23 N ATOM 235 NH2 ARG A 18 2.398 10.554 -3.869 1.00 3.63 N ATOM 0 H ARG A 18 2.414 5.202 0.106 1.00 0.25 H new ATOM 0 HA ARG A 18 1.619 4.571 -2.641 1.00 0.29 H new ATOM 0 HB2 ARG A 18 4.348 4.492 -1.342 1.00 0.41 H new ATOM 0 HB3 ARG A 18 3.983 4.478 -3.055 1.00 0.41 H new ATOM 0 HG2 ARG A 18 3.479 6.774 -1.127 1.00 1.25 H new ATOM 0 HG3 ARG A 18 4.728 6.702 -2.354 1.00 1.25 H new ATOM 0 HD2 ARG A 18 3.056 6.684 -4.141 1.00 1.66 H new ATOM 0 HD3 ARG A 18 1.751 6.556 -2.978 1.00 1.66 H new ATOM 0 HE ARG A 18 2.865 8.857 -2.136 1.00 2.09 H new ATOM 0 HH11 ARG A 18 2.135 7.741 -5.418 1.00 3.23 H new ATOM 0 HH12 ARG A 18 1.929 9.380 -6.043 1.00 3.23 H new ATOM 0 HH21 ARG A 18 2.596 10.932 -2.943 1.00 3.63 H new ATOM 0 HH22 ARG A 18 2.190 11.185 -4.643 1.00 3.63 H new ATOM 249 N CYS A 19 2.527 2.074 -2.662 1.00 0.15 N ATOM 250 CA CYS A 19 2.457 0.626 -2.587 1.00 0.19 C ATOM 251 C CYS A 19 3.835 -0.001 -2.402 1.00 0.21 C ATOM 252 O CYS A 19 4.696 0.082 -3.279 1.00 0.37 O ATOM 253 CB CYS A 19 1.771 0.068 -3.831 1.00 0.27 C ATOM 254 SG CYS A 19 0.059 0.658 -4.031 1.00 0.32 S ATOM 0 H CYS A 19 2.777 2.445 -3.579 1.00 0.15 H new ATOM 0 HA CYS A 19 1.866 0.366 -1.709 1.00 0.19 H new ATOM 0 HB2 CYS A 19 2.349 0.345 -4.712 1.00 0.27 H new ATOM 0 HB3 CYS A 19 1.770 -1.021 -3.780 1.00 0.27 H new ATOM 0 HG CYS A 19 -0.454 0.143 -5.109 1.00 0.32 H new ATOM 259 N LYS A 20 4.032 -0.607 -1.237 1.00 0.17 N ATOM 260 CA LYS A 20 5.261 -1.317 -0.925 1.00 0.23 C ATOM 261 C LYS A 20 4.984 -2.815 -0.844 1.00 0.15 C ATOM 262 O LYS A 20 3.968 -3.223 -0.283 1.00 0.14 O ATOM 263 CB LYS A 20 5.822 -0.813 0.408 1.00 0.38 C ATOM 264 CG LYS A 20 7.218 -1.318 0.729 1.00 0.90 C ATOM 265 CD LYS A 20 7.671 -0.843 2.095 1.00 1.14 C ATOM 266 CE LYS A 20 9.133 -1.185 2.343 1.00 1.79 C ATOM 267 NZ LYS A 20 10.041 -0.466 1.405 1.00 2.61 N ATOM 0 H LYS A 20 3.343 -0.619 -0.485 1.00 0.17 H new ATOM 0 HA LYS A 20 5.994 -1.135 -1.711 1.00 0.23 H new ATOM 0 HB2 LYS A 20 5.837 0.277 0.394 1.00 0.38 H new ATOM 0 HB3 LYS A 20 5.147 -1.112 1.210 1.00 0.38 H new ATOM 0 HG2 LYS A 20 7.230 -2.407 0.697 1.00 0.90 H new ATOM 0 HG3 LYS A 20 7.918 -0.969 -0.031 1.00 0.90 H new ATOM 0 HD2 LYS A 20 7.529 0.235 2.173 1.00 1.14 H new ATOM 0 HD3 LYS A 20 7.052 -1.302 2.866 1.00 1.14 H new ATOM 0 HE2 LYS A 20 9.396 -0.930 3.370 1.00 1.79 H new ATOM 0 HE3 LYS A 20 9.277 -2.260 2.235 1.00 1.79 H new ATOM 0 HZ1 LYS A 20 11.010 -0.476 1.783 1.00 2.61 H new ATOM 0 HZ2 LYS A 20 10.026 -0.937 0.478 1.00 2.61 H new ATOM 0 HZ3 LYS A 20 9.721 0.518 1.298 1.00 2.61 H new ATOM 281 N PRO A 21 5.857 -3.649 -1.426 1.00 0.17 N ATOM 282 CA PRO A 21 5.698 -5.110 -1.397 1.00 0.19 C ATOM 283 C PRO A 21 5.740 -5.667 0.024 1.00 0.27 C ATOM 284 O PRO A 21 6.595 -5.287 0.824 1.00 0.42 O ATOM 285 CB PRO A 21 6.895 -5.626 -2.209 1.00 0.33 C ATOM 286 CG PRO A 21 7.385 -4.451 -2.981 1.00 0.41 C ATOM 287 CD PRO A 21 7.065 -3.242 -2.154 1.00 0.29 C ATOM 0 HA PRO A 21 4.733 -5.419 -1.800 1.00 0.19 H new ATOM 0 HB2 PRO A 21 7.673 -6.019 -1.555 1.00 0.33 H new ATOM 0 HB3 PRO A 21 6.598 -6.437 -2.874 1.00 0.33 H new ATOM 0 HG2 PRO A 21 8.457 -4.525 -3.163 1.00 0.41 H new ATOM 0 HG3 PRO A 21 6.899 -4.396 -3.955 1.00 0.41 H new ATOM 0 HD2 PRO A 21 7.880 -2.991 -1.475 1.00 0.29 H new ATOM 0 HD3 PRO A 21 6.885 -2.364 -2.775 1.00 0.29 H new ATOM 295 N THR A 22 4.810 -6.559 0.339 1.00 0.37 N ATOM 296 CA THR A 22 4.751 -7.164 1.658 1.00 0.53 C ATOM 297 C THR A 22 5.731 -8.324 1.767 1.00 0.70 C ATOM 298 O THR A 22 5.784 -9.187 0.887 1.00 1.32 O ATOM 299 CB THR A 22 3.328 -7.661 1.976 1.00 0.67 C ATOM 300 OG1 THR A 22 2.871 -8.541 0.937 1.00 0.84 O ATOM 301 CG2 THR A 22 2.369 -6.488 2.120 1.00 0.81 C ATOM 0 H THR A 22 4.086 -6.878 -0.304 1.00 0.37 H new ATOM 0 HA THR A 22 5.026 -6.397 2.382 1.00 0.53 H new ATOM 0 HB THR A 22 3.356 -8.204 2.920 1.00 0.67 H new ATOM 0 HG1 THR A 22 1.966 -8.854 1.148 1.00 0.84 H new ATOM 0 HG21 THR A 22 1.370 -6.861 2.344 1.00 0.81 H new ATOM 0 HG22 THR A 22 2.705 -5.840 2.930 1.00 0.81 H new ATOM 0 HG23 THR A 22 2.344 -5.922 1.189 1.00 0.81 H new