USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=5 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 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.234 X(o=-0.23,f=-0.37) USER MOD Single : A 14 THR OG1 : rot 150:sc= 0.15 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 43:sc= 0.473 USER MOD ----------------------------------------------------------------- ATOM 89 N ALA A 8 -2.141 -3.413 -2.887 1.00 0.38 N ATOM 90 CA ALA A 8 -2.598 -4.607 -3.574 1.00 0.26 C ATOM 91 C ALA A 8 -2.640 -5.806 -2.640 1.00 0.32 C ATOM 92 O ALA A 8 -2.185 -5.732 -1.502 1.00 0.44 O ATOM 93 CB ALA A 8 -1.661 -4.895 -4.727 1.00 0.28 C ATOM 0 HA ALA A 8 -3.611 -4.432 -3.938 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -1.994 -5.791 -5.251 1.00 0.28 H new ATOM 0 HB2 ALA A 8 -1.661 -4.050 -5.416 1.00 0.28 H new ATOM 0 HB3 ALA A 8 -0.652 -5.052 -4.345 1.00 0.28 H new ATOM 99 N THR A 9 -3.165 -6.913 -3.134 1.00 0.43 N ATOM 100 CA THR A 9 -3.039 -8.179 -2.445 1.00 0.60 C ATOM 101 C THR A 9 -1.615 -8.697 -2.647 1.00 0.52 C ATOM 102 O THR A 9 -1.356 -9.568 -3.477 1.00 0.95 O ATOM 103 CB THR A 9 -4.068 -9.194 -2.971 1.00 0.85 C ATOM 104 OG1 THR A 9 -5.359 -8.573 -3.022 1.00 1.36 O ATOM 105 CG2 THR A 9 -4.129 -10.422 -2.077 1.00 1.67 C ATOM 0 H THR A 9 -3.683 -6.958 -4.012 1.00 0.43 H new ATOM 0 HA THR A 9 -3.235 -8.041 -1.382 1.00 0.60 H new ATOM 0 HB THR A 9 -3.765 -9.512 -3.969 1.00 0.85 H new ATOM 0 HG1 THR A 9 -6.018 -9.216 -3.358 1.00 1.36 H new ATOM 0 HG21 THR A 9 -4.864 -11.123 -2.472 1.00 1.67 H new ATOM 0 HG22 THR A 9 -3.150 -10.900 -2.049 1.00 1.67 H new ATOM 0 HG23 THR A 9 -4.417 -10.124 -1.069 1.00 1.67 H new ATOM 113 N GLY A 10 -0.693 -8.091 -1.911 1.00 0.26 N ATOM 114 CA GLY A 10 0.721 -8.336 -2.107 1.00 0.25 C ATOM 115 C GLY A 10 1.527 -7.083 -1.844 1.00 0.22 C ATOM 116 O GLY A 10 2.743 -7.131 -1.657 1.00 0.34 O ATOM 0 H GLY A 10 -0.905 -7.423 -1.170 1.00 0.26 H new ATOM 0 HA2 GLY A 10 1.052 -9.133 -1.441 1.00 0.25 H new ATOM 0 HA3 GLY A 10 0.897 -8.679 -3.126 1.00 0.25 H new ATOM 120 N TYR A 11 0.839 -5.949 -1.838 1.00 0.14 N ATOM 121 CA TYR A 11 1.452 -4.679 -1.488 1.00 0.14 C ATOM 122 C TYR A 11 0.752 -4.079 -0.284 1.00 0.19 C ATOM 123 O TYR A 11 -0.305 -4.539 0.136 1.00 0.39 O ATOM 124 CB TYR A 11 1.389 -3.676 -2.641 1.00 0.17 C ATOM 125 CG TYR A 11 2.264 -4.022 -3.825 1.00 0.17 C ATOM 126 CD1 TYR A 11 1.840 -4.910 -4.805 1.00 0.33 C ATOM 127 CD2 TYR A 11 3.517 -3.446 -3.965 1.00 0.27 C ATOM 128 CE1 TYR A 11 2.643 -5.215 -5.885 1.00 0.39 C ATOM 129 CE2 TYR A 11 4.323 -3.743 -5.043 1.00 0.31 C ATOM 130 CZ TYR A 11 3.883 -4.628 -5.998 1.00 0.31 C ATOM 131 OH TYR A 11 4.685 -4.921 -7.075 1.00 0.41 O ATOM 0 H TYR A 11 -0.151 -5.885 -2.074 1.00 0.14 H new ATOM 0 HA TYR A 11 2.499 -4.880 -1.261 1.00 0.14 H new ATOM 0 HB2 TYR A 11 0.356 -3.597 -2.980 1.00 0.17 H new ATOM 0 HB3 TYR A 11 1.678 -2.694 -2.267 1.00 0.17 H new ATOM 0 HD1 TYR A 11 0.866 -5.369 -4.720 1.00 0.33 H new ATOM 0 HD2 TYR A 11 3.868 -2.752 -3.216 1.00 0.27 H new ATOM 0 HE1 TYR A 11 2.301 -5.910 -6.637 1.00 0.39 H new ATOM 0 HE2 TYR A 11 5.295 -3.283 -5.137 1.00 0.31 H new ATOM 0 HH TYR A 11 5.525 -4.422 -7.003 1.00 0.41 H new ATOM 141 N GLN A 12 1.335 -3.034 0.244 1.00 0.15 N ATOM 142 CA GLN A 12 0.786 -2.356 1.390 1.00 0.21 C ATOM 143 C GLN A 12 1.044 -0.864 1.262 1.00 0.19 C ATOM 144 O GLN A 12 1.720 -0.435 0.325 1.00 0.23 O ATOM 145 CB GLN A 12 1.410 -2.926 2.657 1.00 0.34 C ATOM 146 CG GLN A 12 2.913 -2.718 2.741 1.00 1.14 C ATOM 147 CD GLN A 12 3.541 -3.392 3.946 1.00 1.18 C ATOM 148 OE1 GLN A 12 2.915 -3.527 4.993 1.00 1.35 O ATOM 149 NE2 GLN A 12 4.784 -3.836 3.800 1.00 1.89 N ATOM 0 H GLN A 12 2.203 -2.629 -0.108 1.00 0.15 H new ATOM 0 HA GLN A 12 -0.292 -2.510 1.444 1.00 0.21 H new ATOM 0 HB2 GLN A 12 0.939 -2.464 3.524 1.00 0.34 H new ATOM 0 HB3 GLN A 12 1.196 -3.993 2.709 1.00 0.34 H new ATOM 0 HG2 GLN A 12 3.378 -3.103 1.834 1.00 1.14 H new ATOM 0 HG3 GLN A 12 3.124 -1.649 2.779 1.00 1.14 H new ATOM 0 HE21 GLN A 12 5.272 -3.705 2.914 1.00 1.89 H new ATOM 0 HE22 GLN A 12 5.251 -4.308 4.574 1.00 1.89 H new ATOM 158 N ARG A 13 0.511 -0.081 2.185 1.00 0.29 N ATOM 159 CA ARG A 13 0.618 1.367 2.095 1.00 0.28 C ATOM 160 C ARG A 13 1.875 1.864 2.788 1.00 0.28 C ATOM 161 O ARG A 13 2.295 1.317 3.809 1.00 0.54 O ATOM 162 CB ARG A 13 -0.609 2.053 2.709 1.00 0.47 C ATOM 163 CG ARG A 13 -0.768 1.804 4.204 1.00 1.48 C ATOM 164 CD ARG A 13 -1.985 2.514 4.772 1.00 1.60 C ATOM 165 NE ARG A 13 -3.242 1.894 4.338 1.00 1.99 N ATOM 166 CZ ARG A 13 -4.226 2.545 3.719 1.00 2.42 C ATOM 167 NH1 ARG A 13 -4.084 3.824 3.394 1.00 2.41 N ATOM 168 NH2 ARG A 13 -5.352 1.906 3.406 1.00 3.36 N ATOM 0 H ARG A 13 0.002 -0.420 3.001 1.00 0.29 H new ATOM 0 HA ARG A 13 0.671 1.622 1.036 1.00 0.28 H new ATOM 0 HB2 ARG A 13 -0.539 3.127 2.534 1.00 0.47 H new ATOM 0 HB3 ARG A 13 -1.504 1.704 2.195 1.00 0.47 H new ATOM 0 HG2 ARG A 13 -0.855 0.733 4.386 1.00 1.48 H new ATOM 0 HG3 ARG A 13 0.127 2.144 4.726 1.00 1.48 H new ATOM 0 HD2 ARG A 13 -1.934 2.504 5.861 1.00 1.60 H new ATOM 0 HD3 ARG A 13 -1.971 3.559 4.462 1.00 1.60 H new ATOM 0 HE ARG A 13 -3.371 0.899 4.522 1.00 1.99 H new ATOM 0 HH11 ARG A 13 -3.218 4.314 3.618 1.00 2.41 H new ATOM 0 HH12 ARG A 13 -4.841 4.317 2.920 1.00 2.41 H new ATOM 0 HH21 ARG A 13 -5.460 0.919 3.640 1.00 3.36 H new ATOM 0 HH22 ARG A 13 -6.106 2.403 2.932 1.00 3.36 H new ATOM 182 N THR A 14 2.485 2.878 2.213 1.00 0.17 N ATOM 183 CA THR A 14 3.577 3.564 2.858 1.00 0.31 C ATOM 184 C THR A 14 3.015 4.718 3.674 1.00 0.20 C ATOM 185 O THR A 14 1.796 4.851 3.789 1.00 0.18 O ATOM 186 CB THR A 14 4.582 4.086 1.818 1.00 0.50 C ATOM 187 OG1 THR A 14 3.962 5.091 1.000 1.00 0.51 O ATOM 188 CG2 THR A 14 5.075 2.942 0.943 1.00 0.70 C ATOM 0 H THR A 14 2.239 3.245 1.294 1.00 0.17 H new ATOM 0 HA THR A 14 4.104 2.870 3.513 1.00 0.31 H new ATOM 0 HB THR A 14 5.433 4.523 2.341 1.00 0.50 H new ATOM 0 HG1 THR A 14 4.639 5.733 0.701 1.00 0.51 H new ATOM 0 HG21 THR A 14 5.786 3.324 0.211 1.00 0.70 H new ATOM 0 HG22 THR A 14 5.563 2.192 1.565 1.00 0.70 H new ATOM 0 HG23 THR A 14 4.229 2.489 0.425 1.00 0.70 H new ATOM 196 N ALA A 15 3.883 5.568 4.203 1.00 0.32 N ATOM 197 CA ALA A 15 3.445 6.684 5.030 1.00 0.33 C ATOM 198 C ALA A 15 2.586 7.662 4.227 1.00 0.35 C ATOM 199 O ALA A 15 1.875 8.493 4.794 1.00 0.73 O ATOM 200 CB ALA A 15 4.646 7.395 5.632 1.00 0.56 C ATOM 0 H ALA A 15 4.893 5.507 4.075 1.00 0.32 H new ATOM 0 HA ALA A 15 2.831 6.288 5.839 1.00 0.33 H new ATOM 0 HB1 ALA A 15 4.305 8.227 6.248 1.00 0.56 H new ATOM 0 HB2 ALA A 15 5.212 6.696 6.248 1.00 0.56 H new ATOM 0 HB3 ALA A 15 5.284 7.773 4.833 1.00 0.56 H new ATOM 206 N ASP A 16 2.655 7.549 2.908 1.00 0.39 N ATOM 207 CA ASP A 16 1.883 8.408 2.019 1.00 0.54 C ATOM 208 C ASP A 16 0.771 7.627 1.321 1.00 0.52 C ATOM 209 O ASP A 16 -0.241 8.201 0.922 1.00 0.85 O ATOM 210 CB ASP A 16 2.805 9.067 0.981 1.00 0.79 C ATOM 211 CG ASP A 16 2.062 9.984 0.032 1.00 1.57 C ATOM 212 OD1 ASP A 16 1.801 11.146 0.410 1.00 2.08 O ATOM 213 OD2 ASP A 16 1.747 9.557 -1.100 1.00 2.45 O ATOM 0 H ASP A 16 3.241 6.867 2.427 1.00 0.39 H new ATOM 0 HA ASP A 16 1.418 9.186 2.624 1.00 0.54 H new ATOM 0 HB2 ASP A 16 3.578 9.636 1.498 1.00 0.79 H new ATOM 0 HB3 ASP A 16 3.311 8.291 0.407 1.00 0.79 H new ATOM 218 N GLY A 17 0.935 6.314 1.213 1.00 0.25 N ATOM 219 CA GLY A 17 -0.043 5.513 0.496 1.00 0.33 C ATOM 220 C GLY A 17 0.519 4.886 -0.767 1.00 0.29 C ATOM 221 O GLY A 17 -0.232 4.424 -1.630 1.00 0.41 O ATOM 0 H GLY A 17 1.719 5.792 1.604 1.00 0.25 H new ATOM 0 HA2 GLY A 17 -0.412 4.726 1.153 1.00 0.33 H new ATOM 0 HA3 GLY A 17 -0.897 6.138 0.236 1.00 0.33 H new ATOM 225 N ARG A 18 1.843 4.867 -0.877 1.00 0.25 N ATOM 226 CA ARG A 18 2.508 4.228 -2.006 1.00 0.29 C ATOM 227 C ARG A 18 2.522 2.717 -1.784 1.00 0.24 C ATOM 228 O ARG A 18 2.427 2.254 -0.648 1.00 0.40 O ATOM 229 CB ARG A 18 3.940 4.770 -2.160 1.00 0.41 C ATOM 230 CG ARG A 18 4.736 4.115 -3.285 1.00 1.25 C ATOM 231 CD ARG A 18 6.179 4.603 -3.334 1.00 1.66 C ATOM 232 NE ARG A 18 6.293 5.983 -3.808 1.00 2.09 N ATOM 233 CZ ARG A 18 7.451 6.552 -4.162 1.00 2.82 C ATOM 234 NH1 ARG A 18 8.582 5.862 -4.099 1.00 3.23 N ATOM 235 NH2 ARG A 18 7.479 7.807 -4.582 1.00 3.63 N ATOM 0 H ARG A 18 2.477 5.287 -0.197 1.00 0.25 H new ATOM 0 HA ARG A 18 1.966 4.451 -2.925 1.00 0.29 H new ATOM 0 HB2 ARG A 18 3.893 5.844 -2.340 1.00 0.41 H new ATOM 0 HB3 ARG A 18 4.474 4.627 -1.221 1.00 0.41 H new ATOM 0 HG2 ARG A 18 4.725 3.033 -3.152 1.00 1.25 H new ATOM 0 HG3 ARG A 18 4.252 4.324 -4.239 1.00 1.25 H new ATOM 0 HD2 ARG A 18 6.618 4.528 -2.339 1.00 1.66 H new ATOM 0 HD3 ARG A 18 6.757 3.950 -3.988 1.00 1.66 H new ATOM 0 HE ARG A 18 5.442 6.542 -3.872 1.00 2.09 H new ATOM 0 HH11 ARG A 18 8.571 4.893 -3.780 1.00 3.23 H new ATOM 0 HH12 ARG A 18 9.462 6.300 -4.370 1.00 3.23 H new ATOM 0 HH21 ARG A 18 6.615 8.346 -4.637 1.00 3.63 H new ATOM 0 HH22 ARG A 18 8.365 8.235 -4.850 1.00 3.63 H new ATOM 249 N CYS A 19 2.620 1.953 -2.858 1.00 0.15 N ATOM 250 CA CYS A 19 2.544 0.506 -2.770 1.00 0.19 C ATOM 251 C CYS A 19 3.910 -0.100 -2.478 1.00 0.21 C ATOM 252 O CYS A 19 4.807 -0.099 -3.321 1.00 0.37 O ATOM 253 CB CYS A 19 1.972 -0.060 -4.065 1.00 0.27 C ATOM 254 SG CYS A 19 0.333 0.612 -4.489 1.00 0.32 S ATOM 0 H CYS A 19 2.753 2.312 -3.803 1.00 0.15 H new ATOM 0 HA CYS A 19 1.883 0.244 -1.944 1.00 0.19 H new ATOM 0 HB2 CYS A 19 2.664 0.149 -4.881 1.00 0.27 H new ATOM 0 HB3 CYS A 19 1.900 -1.144 -3.978 1.00 0.27 H new ATOM 0 HG CYS A 19 -0.079 0.081 -5.602 1.00 0.32 H new ATOM 259 N LYS A 20 4.070 -0.585 -1.259 1.00 0.17 N ATOM 260 CA LYS A 20 5.278 -1.295 -0.867 1.00 0.23 C ATOM 261 C LYS A 20 4.977 -2.779 -0.739 1.00 0.15 C ATOM 262 O LYS A 20 3.990 -3.153 -0.120 1.00 0.14 O ATOM 263 CB LYS A 20 5.816 -0.737 0.457 1.00 0.38 C ATOM 264 CG LYS A 20 7.005 -1.506 1.013 1.00 0.90 C ATOM 265 CD LYS A 20 7.594 -0.839 2.251 1.00 1.14 C ATOM 266 CE LYS A 20 6.563 -0.685 3.362 1.00 1.79 C ATOM 267 NZ LYS A 20 7.166 -0.146 4.610 1.00 2.61 N ATOM 0 H LYS A 20 3.374 -0.500 -0.518 1.00 0.17 H new ATOM 0 HA LYS A 20 6.042 -1.154 -1.631 1.00 0.23 H new ATOM 0 HB2 LYS A 20 6.105 0.304 0.310 1.00 0.38 H new ATOM 0 HB3 LYS A 20 5.014 -0.744 1.195 1.00 0.38 H new ATOM 0 HG2 LYS A 20 6.695 -2.521 1.262 1.00 0.90 H new ATOM 0 HG3 LYS A 20 7.774 -1.587 0.245 1.00 0.90 H new ATOM 0 HD2 LYS A 20 8.434 -1.430 2.616 1.00 1.14 H new ATOM 0 HD3 LYS A 20 7.986 0.142 1.982 1.00 1.14 H new ATOM 0 HE2 LYS A 20 5.766 -0.020 3.028 1.00 1.79 H new ATOM 0 HE3 LYS A 20 6.105 -1.652 3.569 1.00 1.79 H new ATOM 0 HZ1 LYS A 20 6.431 -0.057 5.340 1.00 2.61 H new ATOM 0 HZ2 LYS A 20 7.909 -0.793 4.944 1.00 2.61 H new ATOM 0 HZ3 LYS A 20 7.580 0.789 4.420 1.00 2.61 H new ATOM 281 N PRO A 21 5.797 -3.643 -1.353 1.00 0.17 N ATOM 282 CA PRO A 21 5.619 -5.091 -1.250 1.00 0.19 C ATOM 283 C PRO A 21 5.641 -5.556 0.206 1.00 0.27 C ATOM 284 O PRO A 21 6.304 -4.958 1.058 1.00 0.42 O ATOM 285 CB PRO A 21 6.804 -5.669 -2.030 1.00 0.33 C ATOM 286 CG PRO A 21 7.263 -4.568 -2.915 1.00 0.41 C ATOM 287 CD PRO A 21 6.955 -3.289 -2.187 1.00 0.29 C ATOM 0 HA PRO A 21 4.657 -5.417 -1.644 1.00 0.19 H new ATOM 0 HB2 PRO A 21 7.599 -5.991 -1.357 1.00 0.33 H new ATOM 0 HB3 PRO A 21 6.505 -6.542 -2.610 1.00 0.33 H new ATOM 0 HG2 PRO A 21 8.330 -4.652 -3.120 1.00 0.41 H new ATOM 0 HG3 PRO A 21 6.751 -4.602 -3.876 1.00 0.41 H new ATOM 0 HD2 PRO A 21 7.799 -2.957 -1.583 1.00 0.29 H new ATOM 0 HD3 PRO A 21 6.720 -2.480 -2.878 1.00 0.29 H new ATOM 295 N THR A 22 4.905 -6.609 0.486 1.00 0.37 N ATOM 296 CA THR A 22 4.743 -7.084 1.845 1.00 0.53 C ATOM 297 C THR A 22 5.880 -8.008 2.273 1.00 0.70 C ATOM 298 O THR A 22 5.892 -9.193 1.944 1.00 1.32 O ATOM 299 CB THR A 22 3.391 -7.795 1.992 1.00 0.67 C ATOM 300 OG1 THR A 22 3.279 -8.856 1.028 1.00 0.84 O ATOM 301 CG2 THR A 22 2.269 -6.795 1.787 1.00 0.81 C ATOM 0 H THR A 22 4.405 -7.157 -0.214 1.00 0.37 H new ATOM 0 HA THR A 22 4.771 -6.216 2.503 1.00 0.53 H new ATOM 0 HB THR A 22 3.321 -8.222 2.992 1.00 0.67 H new ATOM 0 HG1 THR A 22 4.123 -9.352 0.988 1.00 0.84 H new ATOM 0 HG21 THR A 22 1.308 -7.299 1.891 1.00 0.81 H new ATOM 0 HG22 THR A 22 2.346 -6.004 2.533 1.00 0.81 H new ATOM 0 HG23 THR A 22 2.345 -6.362 0.790 1.00 0.81 H new