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 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.14 K(o=-1.1,f=-0.0047) USER MOD Single : A 14 THR OG1 : rot 144:sc= 1.24 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0239) USER MOD Single : A 22 THR OG1 : rot 40:sc= 0.541 USER MOD ----------------------------------------------------------------- ATOM 89 N ALA A 8 -2.233 -3.865 -3.025 1.00 0.38 N ATOM 90 CA ALA A 8 -2.508 -5.122 -3.696 1.00 0.26 C ATOM 91 C ALA A 8 -2.559 -6.278 -2.704 1.00 0.32 C ATOM 92 O ALA A 8 -2.437 -6.073 -1.495 1.00 0.44 O ATOM 93 CB ALA A 8 -1.451 -5.371 -4.756 1.00 0.28 C ATOM 0 HA ALA A 8 -3.486 -5.057 -4.172 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -1.657 -6.315 -5.260 1.00 0.28 H new ATOM 0 HB2 ALA A 8 -1.467 -4.560 -5.484 1.00 0.28 H new ATOM 0 HB3 ALA A 8 -0.469 -5.417 -4.286 1.00 0.28 H new ATOM 99 N THR A 9 -2.715 -7.489 -3.222 1.00 0.43 N ATOM 100 CA THR A 9 -2.753 -8.684 -2.388 1.00 0.60 C ATOM 101 C THR A 9 -1.436 -8.860 -1.626 1.00 0.52 C ATOM 102 O THR A 9 -1.413 -9.403 -0.519 1.00 0.95 O ATOM 103 CB THR A 9 -3.038 -9.929 -3.248 1.00 0.85 C ATOM 104 OG1 THR A 9 -4.171 -9.667 -4.091 1.00 1.36 O ATOM 105 CG2 THR A 9 -3.327 -11.146 -2.382 1.00 1.67 C ATOM 0 H THR A 9 -2.818 -7.671 -4.220 1.00 0.43 H new ATOM 0 HA THR A 9 -3.557 -8.565 -1.662 1.00 0.60 H new ATOM 0 HB THR A 9 -2.155 -10.142 -3.850 1.00 0.85 H new ATOM 0 HG1 THR A 9 -4.357 -10.455 -4.643 1.00 1.36 H new ATOM 0 HG21 THR A 9 -3.524 -12.008 -3.020 1.00 1.67 H new ATOM 0 HG22 THR A 9 -2.466 -11.354 -1.747 1.00 1.67 H new ATOM 0 HG23 THR A 9 -4.199 -10.950 -1.758 1.00 1.67 H new ATOM 113 N GLY A 10 -0.348 -8.382 -2.220 1.00 0.26 N ATOM 114 CA GLY A 10 0.947 -8.435 -1.568 1.00 0.25 C ATOM 115 C GLY A 10 1.566 -7.060 -1.408 1.00 0.22 C ATOM 116 O GLY A 10 2.769 -6.932 -1.185 1.00 0.34 O ATOM 0 H GLY A 10 -0.341 -7.956 -3.147 1.00 0.26 H new ATOM 0 HA2 GLY A 10 0.839 -8.899 -0.588 1.00 0.25 H new ATOM 0 HA3 GLY A 10 1.618 -9.068 -2.148 1.00 0.25 H new ATOM 120 N TYR A 11 0.736 -6.031 -1.526 1.00 0.14 N ATOM 121 CA TYR A 11 1.191 -4.650 -1.407 1.00 0.14 C ATOM 122 C TYR A 11 0.353 -3.913 -0.378 1.00 0.19 C ATOM 123 O TYR A 11 -0.788 -4.288 -0.111 1.00 0.39 O ATOM 124 CB TYR A 11 1.071 -3.905 -2.738 1.00 0.17 C ATOM 125 CG TYR A 11 2.092 -4.270 -3.791 1.00 0.17 C ATOM 126 CD1 TYR A 11 2.096 -5.539 -4.344 1.00 0.33 C ATOM 127 CD2 TYR A 11 3.056 -3.367 -4.214 1.00 0.27 C ATOM 128 CE1 TYR A 11 3.028 -5.902 -5.297 1.00 0.39 C ATOM 129 CE2 TYR A 11 3.994 -3.719 -5.165 1.00 0.31 C ATOM 130 CZ TYR A 11 3.962 -4.893 -5.752 1.00 0.31 C ATOM 131 OH TYR A 11 4.910 -5.339 -6.651 1.00 0.41 O ATOM 0 H TYR A 11 -0.263 -6.128 -1.705 1.00 0.14 H new ATOM 0 HA TYR A 11 2.237 -4.679 -1.103 1.00 0.14 H new ATOM 0 HB2 TYR A 11 0.076 -4.086 -3.145 1.00 0.17 H new ATOM 0 HB3 TYR A 11 1.146 -2.835 -2.542 1.00 0.17 H new ATOM 0 HD1 TYR A 11 1.357 -6.259 -4.025 1.00 0.33 H new ATOM 0 HD2 TYR A 11 3.074 -2.373 -3.793 1.00 0.27 H new ATOM 0 HE1 TYR A 11 3.059 -6.907 -5.691 1.00 0.39 H new ATOM 0 HE2 TYR A 11 4.769 -3.015 -5.431 1.00 0.31 H new ATOM 0 HH TYR A 11 5.496 -4.595 -6.905 1.00 0.41 H new ATOM 141 N GLN A 12 0.899 -2.853 0.179 1.00 0.15 N ATOM 142 CA GLN A 12 0.153 -2.029 1.106 1.00 0.21 C ATOM 143 C GLN A 12 0.570 -0.574 0.968 1.00 0.19 C ATOM 144 O GLN A 12 1.523 -0.268 0.252 1.00 0.23 O ATOM 145 CB GLN A 12 0.356 -2.521 2.536 1.00 0.34 C ATOM 146 CG GLN A 12 1.799 -2.463 3.016 1.00 1.14 C ATOM 147 CD GLN A 12 1.946 -2.916 4.455 1.00 1.18 C ATOM 148 OE1 GLN A 12 2.831 -2.460 5.178 1.00 1.35 O ATOM 149 NE2 GLN A 12 1.072 -3.811 4.882 1.00 1.89 N ATOM 0 H GLN A 12 1.855 -2.542 0.007 1.00 0.15 H new ATOM 0 HA GLN A 12 -0.908 -2.104 0.869 1.00 0.21 H new ATOM 0 HB2 GLN A 12 -0.262 -1.923 3.205 1.00 0.34 H new ATOM 0 HB3 GLN A 12 0.002 -3.549 2.608 1.00 0.34 H new ATOM 0 HG2 GLN A 12 2.418 -3.091 2.375 1.00 1.14 H new ATOM 0 HG3 GLN A 12 2.171 -1.443 2.919 1.00 1.14 H new ATOM 0 HE21 GLN A 12 0.353 -4.164 4.250 1.00 1.89 H new ATOM 0 HE22 GLN A 12 1.116 -4.149 5.843 1.00 1.89 H new ATOM 158 N ARG A 13 -0.136 0.314 1.645 1.00 0.29 N ATOM 159 CA ARG A 13 0.177 1.726 1.570 1.00 0.28 C ATOM 160 C ARG A 13 1.188 2.067 2.631 1.00 0.28 C ATOM 161 O ARG A 13 1.063 1.652 3.787 1.00 0.54 O ATOM 162 CB ARG A 13 -1.065 2.587 1.758 1.00 0.47 C ATOM 163 CG ARG A 13 -2.156 2.305 0.745 1.00 1.48 C ATOM 164 CD ARG A 13 -3.410 3.100 1.052 1.00 1.60 C ATOM 165 NE ARG A 13 -4.542 2.676 0.232 1.00 1.99 N ATOM 166 CZ ARG A 13 -5.769 3.182 0.334 1.00 2.42 C ATOM 167 NH1 ARG A 13 -6.027 4.138 1.219 1.00 2.41 N ATOM 168 NH2 ARG A 13 -6.740 2.728 -0.445 1.00 3.36 N ATOM 0 H ARG A 13 -0.925 0.083 2.249 1.00 0.29 H new ATOM 0 HA ARG A 13 0.582 1.932 0.579 1.00 0.28 H new ATOM 0 HB2 ARG A 13 -1.461 2.425 2.761 1.00 0.47 H new ATOM 0 HB3 ARG A 13 -0.782 3.638 1.692 1.00 0.47 H new ATOM 0 HG2 ARG A 13 -1.800 2.554 -0.255 1.00 1.48 H new ATOM 0 HG3 ARG A 13 -2.389 1.240 0.745 1.00 1.48 H new ATOM 0 HD2 ARG A 13 -3.663 2.985 2.106 1.00 1.60 H new ATOM 0 HD3 ARG A 13 -3.218 4.160 0.884 1.00 1.60 H new ATOM 0 HE ARG A 13 -4.382 1.946 -0.462 1.00 1.99 H new ATOM 0 HH11 ARG A 13 -5.284 4.487 1.824 1.00 2.41 H new ATOM 0 HH12 ARG A 13 -6.969 4.523 1.294 1.00 2.41 H new ATOM 0 HH21 ARG A 13 -6.547 1.991 -1.123 1.00 3.36 H new ATOM 0 HH22 ARG A 13 -7.680 3.116 -0.367 1.00 3.36 H new ATOM 182 N THR A 14 2.193 2.795 2.224 1.00 0.17 N ATOM 183 CA THR A 14 3.215 3.254 3.127 1.00 0.31 C ATOM 184 C THR A 14 2.721 4.471 3.901 1.00 0.20 C ATOM 185 O THR A 14 1.551 4.852 3.784 1.00 0.18 O ATOM 186 CB THR A 14 4.476 3.601 2.324 1.00 0.50 C ATOM 187 OG1 THR A 14 4.179 4.648 1.386 1.00 0.51 O ATOM 188 CG2 THR A 14 4.969 2.372 1.574 1.00 0.70 C ATOM 0 H THR A 14 2.327 3.087 1.256 1.00 0.17 H new ATOM 0 HA THR A 14 3.452 2.468 3.844 1.00 0.31 H new ATOM 0 HB THR A 14 5.253 3.937 3.011 1.00 0.50 H new ATOM 0 HG1 THR A 14 4.954 5.242 1.303 1.00 0.51 H new ATOM 0 HG21 THR A 14 5.864 2.627 1.007 1.00 0.70 H new ATOM 0 HG22 THR A 14 5.204 1.581 2.286 1.00 0.70 H new ATOM 0 HG23 THR A 14 4.193 2.027 0.891 1.00 0.70 H new ATOM 196 N ALA A 15 3.601 5.092 4.676 1.00 0.32 N ATOM 197 CA ALA A 15 3.237 6.285 5.431 1.00 0.33 C ATOM 198 C ALA A 15 2.957 7.448 4.477 1.00 0.35 C ATOM 199 O ALA A 15 2.429 8.489 4.870 1.00 0.73 O ATOM 200 CB ALA A 15 4.341 6.640 6.418 1.00 0.56 C ATOM 0 H ALA A 15 4.568 4.791 4.798 1.00 0.32 H new ATOM 0 HA ALA A 15 2.328 6.084 5.998 1.00 0.33 H new ATOM 0 HB1 ALA A 15 4.057 7.533 6.976 1.00 0.56 H new ATOM 0 HB2 ALA A 15 4.490 5.812 7.110 1.00 0.56 H new ATOM 0 HB3 ALA A 15 5.267 6.830 5.875 1.00 0.56 H new ATOM 206 N ASP A 16 3.315 7.254 3.213 1.00 0.39 N ATOM 207 CA ASP A 16 3.091 8.257 2.185 1.00 0.54 C ATOM 208 C ASP A 16 2.157 7.746 1.092 1.00 0.52 C ATOM 209 O ASP A 16 2.083 8.314 0.000 1.00 0.85 O ATOM 210 CB ASP A 16 4.430 8.730 1.600 1.00 0.79 C ATOM 211 CG ASP A 16 5.298 7.601 1.061 1.00 1.57 C ATOM 212 OD1 ASP A 16 5.663 6.697 1.847 1.00 2.45 O ATOM 213 OD2 ASP A 16 5.634 7.618 -0.139 1.00 2.08 O ATOM 0 H ASP A 16 3.765 6.403 2.876 1.00 0.39 H new ATOM 0 HA ASP A 16 2.598 9.111 2.650 1.00 0.54 H new ATOM 0 HB2 ASP A 16 4.234 9.440 0.797 1.00 0.79 H new ATOM 0 HB3 ASP A 16 4.984 9.265 2.371 1.00 0.79 H new ATOM 218 N GLY A 17 1.418 6.691 1.403 1.00 0.25 N ATOM 219 CA GLY A 17 0.351 6.242 0.524 1.00 0.33 C ATOM 220 C GLY A 17 0.843 5.640 -0.775 1.00 0.29 C ATOM 221 O GLY A 17 0.117 5.625 -1.770 1.00 0.41 O ATOM 0 H GLY A 17 1.537 6.135 2.250 1.00 0.25 H new ATOM 0 HA2 GLY A 17 -0.254 5.503 1.050 1.00 0.33 H new ATOM 0 HA3 GLY A 17 -0.301 7.086 0.299 1.00 0.33 H new ATOM 225 N ARG A 18 2.067 5.147 -0.783 1.00 0.25 N ATOM 226 CA ARG A 18 2.601 4.479 -1.956 1.00 0.29 C ATOM 227 C ARG A 18 2.622 2.975 -1.734 1.00 0.24 C ATOM 228 O ARG A 18 2.789 2.511 -0.609 1.00 0.40 O ATOM 229 CB ARG A 18 3.985 5.026 -2.299 1.00 0.41 C ATOM 230 CG ARG A 18 3.916 6.343 -3.056 1.00 1.25 C ATOM 231 CD ARG A 18 5.236 7.090 -3.036 1.00 1.66 C ATOM 232 NE ARG A 18 6.330 6.309 -3.603 1.00 2.09 N ATOM 233 CZ ARG A 18 7.485 6.096 -2.977 1.00 2.82 C ATOM 234 NH1 ARG A 18 7.651 6.513 -1.726 1.00 3.23 N ATOM 235 NH2 ARG A 18 8.468 5.447 -3.591 1.00 3.63 N ATOM 0 H ARG A 18 2.710 5.196 0.008 1.00 0.25 H new ATOM 0 HA ARG A 18 1.954 4.679 -2.810 1.00 0.29 H new ATOM 0 HB2 ARG A 18 4.555 5.167 -1.381 1.00 0.41 H new ATOM 0 HB3 ARG A 18 4.524 4.293 -2.899 1.00 0.41 H new ATOM 0 HG2 ARG A 18 3.626 6.151 -4.089 1.00 1.25 H new ATOM 0 HG3 ARG A 18 3.140 6.971 -2.618 1.00 1.25 H new ATOM 0 HD2 ARG A 18 5.131 8.021 -3.594 1.00 1.66 H new ATOM 0 HD3 ARG A 18 5.481 7.360 -2.009 1.00 1.66 H new ATOM 0 HE ARG A 18 6.203 5.904 -4.530 1.00 2.09 H new ATOM 0 HH11 ARG A 18 6.893 6.997 -1.245 1.00 3.23 H new ATOM 0 HH12 ARG A 18 8.537 6.349 -1.247 1.00 3.23 H new ATOM 0 HH21 ARG A 18 8.339 5.110 -4.545 1.00 3.63 H new ATOM 0 HH22 ARG A 18 9.352 5.285 -3.108 1.00 3.63 H new ATOM 249 N CYS A 19 2.421 2.220 -2.802 1.00 0.15 N ATOM 250 CA CYS A 19 2.288 0.774 -2.696 1.00 0.19 C ATOM 251 C CYS A 19 3.648 0.097 -2.618 1.00 0.21 C ATOM 252 O CYS A 19 4.418 0.093 -3.579 1.00 0.37 O ATOM 253 CB CYS A 19 1.484 0.228 -3.875 1.00 0.27 C ATOM 254 SG CYS A 19 -0.176 0.964 -4.025 1.00 0.32 S ATOM 0 H CYS A 19 2.346 2.583 -3.752 1.00 0.15 H new ATOM 0 HA CYS A 19 1.753 0.552 -1.772 1.00 0.19 H new ATOM 0 HB2 CYS A 19 2.037 0.408 -4.797 1.00 0.27 H new ATOM 0 HB3 CYS A 19 1.386 -0.852 -3.768 1.00 0.27 H new ATOM 0 HG CYS A 19 -0.788 0.448 -5.049 1.00 0.32 H new ATOM 259 N LYS A 20 3.939 -0.458 -1.454 1.00 0.17 N ATOM 260 CA LYS A 20 5.163 -1.208 -1.237 1.00 0.23 C ATOM 261 C LYS A 20 4.815 -2.674 -1.005 1.00 0.15 C ATOM 262 O LYS A 20 3.847 -2.976 -0.303 1.00 0.14 O ATOM 263 CB LYS A 20 5.915 -0.646 -0.023 1.00 0.38 C ATOM 264 CG LYS A 20 7.281 -1.276 0.232 1.00 0.90 C ATOM 265 CD LYS A 20 7.870 -0.790 1.546 1.00 1.14 C ATOM 266 CE LYS A 20 9.234 -1.405 1.817 1.00 1.79 C ATOM 267 NZ LYS A 20 10.273 -0.888 0.888 1.00 2.61 N ATOM 0 H LYS A 20 3.334 -0.401 -0.634 1.00 0.17 H new ATOM 0 HA LYS A 20 5.805 -1.121 -2.114 1.00 0.23 H new ATOM 0 HB2 LYS A 20 6.046 0.428 -0.159 1.00 0.38 H new ATOM 0 HB3 LYS A 20 5.297 -0.782 0.864 1.00 0.38 H new ATOM 0 HG2 LYS A 20 7.186 -2.362 0.252 1.00 0.90 H new ATOM 0 HG3 LYS A 20 7.957 -1.030 -0.587 1.00 0.90 H new ATOM 0 HD2 LYS A 20 7.959 0.296 1.524 1.00 1.14 H new ATOM 0 HD3 LYS A 20 7.191 -1.038 2.362 1.00 1.14 H new ATOM 0 HE2 LYS A 20 9.529 -1.194 2.845 1.00 1.79 H new ATOM 0 HE3 LYS A 20 9.169 -2.489 1.721 1.00 1.79 H new ATOM 0 HZ1 LYS A 20 11.205 -1.254 1.171 1.00 2.61 H new ATOM 0 HZ2 LYS A 20 10.058 -1.199 -0.081 1.00 2.61 H new ATOM 0 HZ3 LYS A 20 10.284 0.151 0.923 1.00 2.61 H new ATOM 281 N PRO A 21 5.573 -3.605 -1.610 1.00 0.17 N ATOM 282 CA PRO A 21 5.382 -5.039 -1.387 1.00 0.19 C ATOM 283 C PRO A 21 5.811 -5.439 0.022 1.00 0.27 C ATOM 284 O PRO A 21 6.800 -4.926 0.550 1.00 0.42 O ATOM 285 CB PRO A 21 6.279 -5.711 -2.436 1.00 0.33 C ATOM 286 CG PRO A 21 6.741 -4.620 -3.342 1.00 0.41 C ATOM 287 CD PRO A 21 6.665 -3.344 -2.552 1.00 0.29 C ATOM 0 HA PRO A 21 4.336 -5.333 -1.479 1.00 0.19 H new ATOM 0 HB2 PRO A 21 7.125 -6.210 -1.964 1.00 0.33 H new ATOM 0 HB3 PRO A 21 5.729 -6.472 -2.990 1.00 0.33 H new ATOM 0 HG2 PRO A 21 7.760 -4.805 -3.682 1.00 0.41 H new ATOM 0 HG3 PRO A 21 6.113 -4.563 -4.231 1.00 0.41 H new ATOM 0 HD2 PRO A 21 7.601 -3.132 -2.036 1.00 0.29 H new ATOM 0 HD3 PRO A 21 6.452 -2.486 -3.190 1.00 0.29 H new ATOM 295 N THR A 22 5.070 -6.347 0.635 1.00 0.37 N ATOM 296 CA THR A 22 5.344 -6.726 2.009 1.00 0.53 C ATOM 297 C THR A 22 6.369 -7.854 2.091 1.00 0.70 C ATOM 298 O THR A 22 6.062 -9.010 1.798 1.00 1.32 O ATOM 299 CB THR A 22 4.052 -7.144 2.732 1.00 0.67 C ATOM 300 OG1 THR A 22 3.413 -8.208 2.019 1.00 0.84 O ATOM 301 CG2 THR A 22 3.104 -5.968 2.834 1.00 0.81 C ATOM 0 H THR A 22 4.281 -6.831 0.207 1.00 0.37 H new ATOM 0 HA THR A 22 5.762 -5.849 2.504 1.00 0.53 H new ATOM 0 HB THR A 22 4.311 -7.484 3.735 1.00 0.67 H new ATOM 0 HG1 THR A 22 4.091 -8.832 1.686 1.00 0.84 H new ATOM 0 HG21 THR A 22 2.194 -6.278 3.348 1.00 0.81 H new ATOM 0 HG22 THR A 22 3.581 -5.164 3.394 1.00 0.81 H new ATOM 0 HG23 THR A 22 2.854 -5.615 1.834 1.00 0.81 H new