USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 113 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -52:sc= 0.706 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -34:sc= 0.16 USER MOD ----------------------------------------------------------------- ATOM 87 N VAL A 8 1.195 -4.637 0.047 1.00 0.55 N ATOM 88 CA VAL A 8 1.448 -6.043 0.367 1.00 0.45 C ATOM 89 C VAL A 8 2.330 -6.153 1.623 1.00 0.31 C ATOM 90 O VAL A 8 2.963 -5.176 2.020 1.00 0.30 O ATOM 91 CB VAL A 8 2.143 -6.753 -0.824 1.00 0.65 C ATOM 92 CG1 VAL A 8 2.213 -8.263 -0.618 1.00 0.82 C ATOM 93 CG2 VAL A 8 1.425 -6.425 -2.128 1.00 0.76 C ATOM 0 HA VAL A 8 0.491 -6.529 0.559 1.00 0.45 H new ATOM 0 HB VAL A 8 3.166 -6.382 -0.880 1.00 0.65 H new ATOM 0 HG11 VAL A 8 2.706 -8.724 -1.473 1.00 0.82 H new ATOM 0 HG12 VAL A 8 2.778 -8.481 0.288 1.00 0.82 H new ATOM 0 HG13 VAL A 8 1.204 -8.664 -0.521 1.00 0.82 H new ATOM 0 HG21 VAL A 8 1.924 -6.930 -2.955 1.00 0.76 H new ATOM 0 HG22 VAL A 8 0.390 -6.762 -2.068 1.00 0.76 H new ATOM 0 HG23 VAL A 8 1.447 -5.348 -2.294 1.00 0.76 H new ATOM 103 N ALA A 9 2.366 -7.328 2.252 1.00 0.32 N ATOM 104 CA ALA A 9 3.203 -7.549 3.438 1.00 0.34 C ATOM 105 C ALA A 9 4.661 -7.156 3.184 1.00 0.30 C ATOM 106 O ALA A 9 5.307 -6.554 4.043 1.00 0.36 O ATOM 107 CB ALA A 9 3.116 -9.003 3.877 1.00 0.48 C ATOM 0 H ALA A 9 1.826 -8.143 1.962 1.00 0.32 H new ATOM 0 HA ALA A 9 2.825 -6.910 4.236 1.00 0.34 H new ATOM 0 HB1 ALA A 9 3.741 -9.155 4.757 1.00 0.48 H new ATOM 0 HB2 ALA A 9 2.082 -9.249 4.119 1.00 0.48 H new ATOM 0 HB3 ALA A 9 3.463 -9.648 3.070 1.00 0.48 H new ATOM 113 N GLY A 10 5.163 -7.485 1.997 1.00 0.27 N ATOM 114 CA GLY A 10 6.530 -7.144 1.634 1.00 0.28 C ATOM 115 C GLY A 10 6.628 -5.780 0.976 1.00 0.19 C ATOM 116 O GLY A 10 7.608 -5.475 0.286 1.00 0.24 O ATOM 0 H GLY A 10 4.644 -7.985 1.275 1.00 0.27 H new ATOM 0 HA2 GLY A 10 7.155 -7.160 2.527 1.00 0.28 H new ATOM 0 HA3 GLY A 10 6.923 -7.901 0.956 1.00 0.28 H new ATOM 120 N TYR A 11 5.606 -4.964 1.189 1.00 0.12 N ATOM 121 CA TYR A 11 5.564 -3.614 0.656 1.00 0.14 C ATOM 122 C TYR A 11 5.052 -2.639 1.714 1.00 0.20 C ATOM 123 O TYR A 11 3.847 -2.476 1.895 1.00 0.33 O ATOM 124 CB TYR A 11 4.672 -3.545 -0.582 1.00 0.21 C ATOM 125 CG TYR A 11 5.283 -4.138 -1.831 1.00 0.24 C ATOM 126 CD1 TYR A 11 6.058 -3.354 -2.672 1.00 0.27 C ATOM 127 CD2 TYR A 11 5.073 -5.465 -2.178 1.00 0.39 C ATOM 128 CE1 TYR A 11 6.607 -3.873 -3.826 1.00 0.34 C ATOM 129 CE2 TYR A 11 5.623 -5.995 -3.331 1.00 0.48 C ATOM 130 CZ TYR A 11 6.388 -5.196 -4.152 1.00 0.43 C ATOM 131 OH TYR A 11 6.932 -5.716 -5.303 1.00 0.53 O ATOM 0 H TYR A 11 4.784 -5.221 1.736 1.00 0.12 H new ATOM 0 HA TYR A 11 6.578 -3.334 0.372 1.00 0.14 H new ATOM 0 HB2 TYR A 11 3.737 -4.063 -0.369 1.00 0.21 H new ATOM 0 HB3 TYR A 11 4.422 -2.502 -0.776 1.00 0.21 H new ATOM 0 HD1 TYR A 11 6.235 -2.319 -2.419 1.00 0.27 H new ATOM 0 HD2 TYR A 11 4.471 -6.093 -1.538 1.00 0.39 H new ATOM 0 HE1 TYR A 11 7.205 -3.247 -4.471 1.00 0.34 H new ATOM 0 HE2 TYR A 11 5.454 -7.031 -3.587 1.00 0.48 H new ATOM 0 HH TYR A 11 6.684 -6.661 -5.384 1.00 0.53 H new ATOM 141 N MET A 12 5.971 -1.996 2.408 1.00 0.22 N ATOM 142 CA MET A 12 5.612 -1.029 3.443 1.00 0.32 C ATOM 143 C MET A 12 5.349 0.325 2.796 1.00 0.29 C ATOM 144 O MET A 12 6.255 0.906 2.206 1.00 0.31 O ATOM 145 CB MET A 12 6.749 -0.916 4.463 1.00 0.44 C ATOM 146 CG MET A 12 7.116 -2.241 5.115 1.00 0.53 C ATOM 147 SD MET A 12 8.622 -2.138 6.106 1.00 1.55 S ATOM 148 CE MET A 12 8.765 -3.831 6.671 1.00 2.14 C ATOM 0 H MET A 12 6.975 -2.122 2.278 1.00 0.22 H new ATOM 0 HA MET A 12 4.711 -1.361 3.959 1.00 0.32 H new ATOM 0 HB2 MET A 12 7.630 -0.507 3.968 1.00 0.44 H new ATOM 0 HB3 MET A 12 6.461 -0.206 5.239 1.00 0.44 H new ATOM 0 HG2 MET A 12 6.292 -2.570 5.748 1.00 0.53 H new ATOM 0 HG3 MET A 12 7.246 -2.998 4.342 1.00 0.53 H new ATOM 0 HE1 MET A 12 9.651 -3.932 7.298 1.00 2.14 H new ATOM 0 HE2 MET A 12 7.879 -4.098 7.248 1.00 2.14 H new ATOM 0 HE3 MET A 12 8.852 -4.495 5.811 1.00 2.14 H new ATOM 158 N ARG A 13 4.122 0.825 2.868 1.00 0.32 N ATOM 159 CA ARG A 13 3.796 2.057 2.156 1.00 0.29 C ATOM 160 C ARG A 13 4.522 3.244 2.772 1.00 0.23 C ATOM 161 O ARG A 13 4.805 3.279 3.970 1.00 0.38 O ATOM 162 CB ARG A 13 2.289 2.344 2.093 1.00 0.38 C ATOM 163 CG ARG A 13 1.728 3.045 3.314 1.00 1.17 C ATOM 164 CD ARG A 13 0.418 3.745 2.983 1.00 0.93 C ATOM 165 NE ARG A 13 -0.080 4.545 4.097 1.00 1.09 N ATOM 166 CZ ARG A 13 -1.346 4.948 4.208 1.00 1.44 C ATOM 167 NH1 ARG A 13 -2.243 4.587 3.298 1.00 1.58 N ATOM 168 NH2 ARG A 13 -1.721 5.697 5.232 1.00 1.90 N ATOM 0 H ARG A 13 3.354 0.411 3.396 1.00 0.32 H new ATOM 0 HA ARG A 13 4.135 1.909 1.131 1.00 0.29 H new ATOM 0 HB2 ARG A 13 2.085 2.955 1.214 1.00 0.38 H new ATOM 0 HB3 ARG A 13 1.759 1.402 1.956 1.00 0.38 H new ATOM 0 HG2 ARG A 13 1.566 2.321 4.112 1.00 1.17 H new ATOM 0 HG3 ARG A 13 2.450 3.772 3.685 1.00 1.17 H new ATOM 0 HD2 ARG A 13 0.561 4.387 2.114 1.00 0.93 H new ATOM 0 HD3 ARG A 13 -0.330 3.001 2.710 1.00 0.93 H new ATOM 0 HE ARG A 13 0.576 4.811 4.831 1.00 1.09 H new ATOM 0 HH11 ARG A 13 -1.964 4.000 2.512 1.00 1.58 H new ATOM 0 HH12 ARG A 13 -3.211 4.897 3.385 1.00 1.58 H new ATOM 0 HH21 ARG A 13 -1.040 5.969 5.941 1.00 1.90 H new ATOM 0 HH22 ARG A 13 -2.691 6.003 5.312 1.00 1.90 H new ATOM 182 N THR A 14 4.830 4.201 1.927 1.00 0.19 N ATOM 183 CA THR A 14 5.522 5.400 2.334 1.00 0.21 C ATOM 184 C THR A 14 4.654 6.623 2.064 1.00 0.19 C ATOM 185 O THR A 14 3.743 6.572 1.234 1.00 0.17 O ATOM 186 CB THR A 14 6.853 5.525 1.566 1.00 0.34 C ATOM 187 OG1 THR A 14 6.602 5.467 0.157 1.00 0.40 O ATOM 188 CG2 THR A 14 7.824 4.414 1.953 1.00 0.42 C ATOM 0 H THR A 14 4.606 4.168 0.933 1.00 0.19 H new ATOM 0 HA THR A 14 5.729 5.341 3.402 1.00 0.21 H new ATOM 0 HB THR A 14 7.306 6.482 1.827 1.00 0.34 H new ATOM 0 HG1 THR A 14 6.071 4.669 -0.048 1.00 0.40 H new ATOM 0 HG21 THR A 14 8.752 4.531 1.394 1.00 0.42 H new ATOM 0 HG22 THR A 14 8.034 4.470 3.021 1.00 0.42 H new ATOM 0 HG23 THR A 14 7.380 3.446 1.721 1.00 0.42 H new ATOM 196 N PRO A 15 4.911 7.730 2.772 1.00 0.31 N ATOM 197 CA PRO A 15 4.240 9.011 2.519 1.00 0.40 C ATOM 198 C PRO A 15 4.644 9.605 1.170 1.00 0.39 C ATOM 199 O PRO A 15 4.183 10.675 0.777 1.00 0.52 O ATOM 200 CB PRO A 15 4.704 9.904 3.672 1.00 0.57 C ATOM 201 CG PRO A 15 5.964 9.282 4.169 1.00 0.67 C ATOM 202 CD PRO A 15 5.845 7.806 3.904 1.00 0.41 C ATOM 0 HA PRO A 15 3.156 8.906 2.473 1.00 0.40 H new ATOM 0 HB2 PRO A 15 4.877 10.926 3.333 1.00 0.57 H new ATOM 0 HB3 PRO A 15 3.952 9.952 4.459 1.00 0.57 H new ATOM 0 HG2 PRO A 15 6.831 9.699 3.657 1.00 0.67 H new ATOM 0 HG3 PRO A 15 6.099 9.475 5.233 1.00 0.67 H new ATOM 0 HD2 PRO A 15 6.810 7.364 3.657 1.00 0.41 H new ATOM 0 HD3 PRO A 15 5.464 7.272 4.774 1.00 0.41 H new ATOM 210 N ASP A 16 5.526 8.894 0.477 1.00 0.33 N ATOM 211 CA ASP A 16 5.879 9.211 -0.903 1.00 0.41 C ATOM 212 C ASP A 16 4.789 8.663 -1.820 1.00 0.35 C ATOM 213 O ASP A 16 4.722 8.966 -3.016 1.00 0.57 O ATOM 214 CB ASP A 16 7.248 8.589 -1.232 1.00 0.50 C ATOM 215 CG ASP A 16 7.717 8.853 -2.649 1.00 1.22 C ATOM 216 OD1 ASP A 16 8.185 9.978 -2.923 1.00 1.45 O ATOM 217 OD2 ASP A 16 7.662 7.922 -3.485 1.00 1.95 O ATOM 0 H ASP A 16 6.016 8.083 0.854 1.00 0.33 H new ATOM 0 HA ASP A 16 5.952 10.289 -1.047 1.00 0.41 H new ATOM 0 HB2 ASP A 16 7.990 8.979 -0.535 1.00 0.50 H new ATOM 0 HB3 ASP A 16 7.195 7.512 -1.072 1.00 0.50 H new ATOM 222 N GLY A 17 3.916 7.867 -1.208 1.00 0.21 N ATOM 223 CA GLY A 17 2.837 7.211 -1.910 1.00 0.27 C ATOM 224 C GLY A 17 3.339 6.016 -2.672 1.00 0.27 C ATOM 225 O GLY A 17 2.707 5.541 -3.611 1.00 0.51 O ATOM 0 H GLY A 17 3.944 7.664 -0.209 1.00 0.21 H new ATOM 0 HA2 GLY A 17 2.072 6.899 -1.199 1.00 0.27 H new ATOM 0 HA3 GLY A 17 2.365 7.913 -2.597 1.00 0.27 H new ATOM 229 N ARG A 18 4.494 5.535 -2.247 1.00 0.24 N ATOM 230 CA ARG A 18 5.139 4.394 -2.861 1.00 0.33 C ATOM 231 C ARG A 18 5.112 3.234 -1.878 1.00 0.33 C ATOM 232 O ARG A 18 4.889 3.444 -0.686 1.00 0.51 O ATOM 233 CB ARG A 18 6.582 4.761 -3.201 1.00 0.47 C ATOM 234 CG ARG A 18 7.264 3.820 -4.176 1.00 0.68 C ATOM 235 CD ARG A 18 8.749 4.135 -4.274 1.00 0.91 C ATOM 236 NE ARG A 18 9.002 5.574 -4.307 1.00 1.56 N ATOM 237 CZ ARG A 18 10.185 6.124 -4.573 1.00 2.33 C ATOM 238 NH1 ARG A 18 11.237 5.366 -4.866 1.00 2.70 N ATOM 239 NH2 ARG A 18 10.311 7.439 -4.537 1.00 3.05 N ATOM 0 H ARG A 18 5.012 5.929 -1.461 1.00 0.24 H new ATOM 0 HA ARG A 18 4.620 4.107 -3.776 1.00 0.33 H new ATOM 0 HB2 ARG A 18 6.598 5.768 -3.618 1.00 0.47 H new ATOM 0 HB3 ARG A 18 7.162 4.789 -2.279 1.00 0.47 H new ATOM 0 HG2 ARG A 18 7.126 2.789 -3.851 1.00 0.68 H new ATOM 0 HG3 ARG A 18 6.802 3.909 -5.159 1.00 0.68 H new ATOM 0 HD2 ARG A 18 9.270 3.695 -3.424 1.00 0.91 H new ATOM 0 HD3 ARG A 18 9.159 3.674 -5.173 1.00 0.91 H new ATOM 0 HE ARG A 18 8.220 6.199 -4.113 1.00 1.56 H new ATOM 0 HH11 ARG A 18 11.143 4.351 -4.889 1.00 2.70 H new ATOM 0 HH12 ARG A 18 12.138 5.800 -5.068 1.00 2.70 H new ATOM 0 HH21 ARG A 18 9.506 8.022 -4.307 1.00 3.05 H new ATOM 0 HH22 ARG A 18 11.213 7.871 -4.739 1.00 3.05 H new ATOM 253 N CYS A 19 5.332 2.025 -2.356 1.00 0.25 N ATOM 254 CA CYS A 19 5.428 0.884 -1.470 1.00 0.29 C ATOM 255 C CYS A 19 6.885 0.452 -1.366 1.00 0.25 C ATOM 256 O CYS A 19 7.580 0.352 -2.375 1.00 0.26 O ATOM 257 CB CYS A 19 4.550 -0.268 -1.976 1.00 0.39 C ATOM 258 SG CYS A 19 2.789 0.171 -2.231 1.00 0.60 S ATOM 0 H CYS A 19 5.447 1.809 -3.346 1.00 0.25 H new ATOM 0 HA CYS A 19 5.068 1.163 -0.480 1.00 0.29 H new ATOM 0 HB2 CYS A 19 4.960 -0.633 -2.918 1.00 0.39 H new ATOM 0 HB3 CYS A 19 4.606 -1.091 -1.263 1.00 0.39 H new ATOM 0 HG CYS A 19 2.140 -0.870 -2.660 1.00 0.60 H new ATOM 263 N LYS A 20 7.345 0.226 -0.146 1.00 0.24 N ATOM 264 CA LYS A 20 8.718 -0.187 0.100 1.00 0.24 C ATOM 265 C LYS A 20 8.865 -1.663 -0.219 1.00 0.19 C ATOM 266 O LYS A 20 8.342 -2.519 0.498 1.00 0.16 O ATOM 267 CB LYS A 20 9.109 0.089 1.563 1.00 0.29 C ATOM 268 CG LYS A 20 10.391 -0.599 2.019 1.00 0.35 C ATOM 269 CD LYS A 20 11.628 -0.020 1.354 1.00 0.47 C ATOM 270 CE LYS A 20 12.883 -0.774 1.787 1.00 0.60 C ATOM 271 NZ LYS A 20 14.126 -0.168 1.231 1.00 1.38 N ATOM 0 H LYS A 20 6.781 0.323 0.698 1.00 0.24 H new ATOM 0 HA LYS A 20 9.386 0.387 -0.543 1.00 0.24 H new ATOM 0 HB2 LYS A 20 9.222 1.165 1.698 1.00 0.29 H new ATOM 0 HB3 LYS A 20 8.292 -0.230 2.210 1.00 0.29 H new ATOM 0 HG2 LYS A 20 10.486 -0.504 3.101 1.00 0.35 H new ATOM 0 HG3 LYS A 20 10.327 -1.664 1.796 1.00 0.35 H new ATOM 0 HD2 LYS A 20 11.522 -0.074 0.270 1.00 0.47 H new ATOM 0 HD3 LYS A 20 11.725 1.034 1.613 1.00 0.47 H new ATOM 0 HE2 LYS A 20 12.941 -0.783 2.875 1.00 0.60 H new ATOM 0 HE3 LYS A 20 12.811 -1.812 1.463 1.00 0.60 H new ATOM 0 HZ1 LYS A 20 14.952 -0.713 1.552 1.00 1.38 H new ATOM 0 HZ2 LYS A 20 14.084 -0.182 0.192 1.00 1.38 H new ATOM 0 HZ3 LYS A 20 14.211 0.815 1.561 1.00 1.38 H new ATOM 285 N PRO A 21 9.569 -1.976 -1.311 1.00 0.22 N ATOM 286 CA PRO A 21 9.710 -3.341 -1.792 1.00 0.26 C ATOM 287 C PRO A 21 10.844 -4.079 -1.084 1.00 0.33 C ATOM 288 O PRO A 21 12.017 -3.942 -1.436 1.00 0.59 O ATOM 289 CB PRO A 21 10.003 -3.124 -3.275 1.00 0.37 C ATOM 290 CG PRO A 21 10.792 -1.858 -3.318 1.00 0.41 C ATOM 291 CD PRO A 21 10.309 -1.017 -2.164 1.00 0.30 C ATOM 0 HA PRO A 21 8.835 -3.965 -1.608 1.00 0.26 H new ATOM 0 HB2 PRO A 21 10.567 -3.957 -3.694 1.00 0.37 H new ATOM 0 HB3 PRO A 21 9.083 -3.038 -3.853 1.00 0.37 H new ATOM 0 HG2 PRO A 21 11.859 -2.062 -3.230 1.00 0.41 H new ATOM 0 HG3 PRO A 21 10.644 -1.340 -4.265 1.00 0.41 H new ATOM 0 HD2 PRO A 21 11.140 -0.562 -1.626 1.00 0.30 H new ATOM 0 HD3 PRO A 21 9.666 -0.205 -2.503 1.00 0.30 H new ATOM 299 N THR A 22 10.494 -4.833 -0.056 1.00 0.36 N ATOM 300 CA THR A 22 11.487 -5.530 0.738 1.00 0.50 C ATOM 301 C THR A 22 11.524 -7.015 0.387 1.00 0.86 C ATOM 302 O THR A 22 12.482 -7.709 0.725 1.00 1.19 O ATOM 303 CB THR A 22 11.224 -5.345 2.251 1.00 0.91 C ATOM 304 OG1 THR A 22 12.290 -5.920 3.016 1.00 1.80 O ATOM 305 CG2 THR A 22 9.904 -5.979 2.663 1.00 0.56 C ATOM 0 H THR A 22 9.531 -4.977 0.247 1.00 0.36 H new ATOM 0 HA THR A 22 12.458 -5.094 0.503 1.00 0.50 H new ATOM 0 HB THR A 22 11.171 -4.274 2.449 1.00 0.91 H new ATOM 0 HG1 THR A 22 12.627 -6.718 2.559 1.00 1.80 H new ATOM 0 HG21 THR A 22 9.748 -5.832 3.732 1.00 0.56 H new ATOM 0 HG22 THR A 22 9.088 -5.513 2.110 1.00 0.56 H new ATOM 0 HG23 THR A 22 9.929 -7.046 2.443 1.00 0.56 H new