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= 0.00844 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 14 THR OG1 : rot 170:sc=-0.000118 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 180:sc= 0.00449 USER MOD ----------------------------------------------------------------- ATOM 89 N ALA A 8 -2.146 -3.773 -2.929 1.00 0.38 N ATOM 90 CA ALA A 8 -2.505 -5.021 -3.584 1.00 0.26 C ATOM 91 C ALA A 8 -2.560 -6.154 -2.571 1.00 0.32 C ATOM 92 O ALA A 8 -2.374 -5.931 -1.376 1.00 0.44 O ATOM 93 CB ALA A 8 -1.499 -5.337 -4.673 1.00 0.28 C ATOM 0 HA ALA A 8 -3.492 -4.913 -4.033 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -1.772 -6.273 -5.161 1.00 0.28 H new ATOM 0 HB2 ALA A 8 -1.494 -4.533 -5.408 1.00 0.28 H new ATOM 0 HB3 ALA A 8 -0.506 -5.433 -4.234 1.00 0.28 H new ATOM 99 N THR A 9 -2.783 -7.368 -3.056 1.00 0.43 N ATOM 100 CA THR A 9 -2.788 -8.555 -2.210 1.00 0.60 C ATOM 101 C THR A 9 -1.400 -8.786 -1.596 1.00 0.52 C ATOM 102 O THR A 9 -1.259 -9.449 -0.566 1.00 0.95 O ATOM 103 CB THR A 9 -3.195 -9.795 -3.027 1.00 0.85 C ATOM 104 OG1 THR A 9 -4.232 -9.441 -3.953 1.00 1.36 O ATOM 105 CG2 THR A 9 -3.680 -10.918 -2.120 1.00 1.67 C ATOM 0 H THR A 9 -2.965 -7.558 -4.042 1.00 0.43 H new ATOM 0 HA THR A 9 -3.511 -8.396 -1.410 1.00 0.60 H new ATOM 0 HB THR A 9 -2.319 -10.150 -3.569 1.00 0.85 H new ATOM 0 HG1 THR A 9 -4.489 -10.230 -4.474 1.00 1.36 H new ATOM 0 HG21 THR A 9 -3.960 -11.780 -2.726 1.00 1.67 H new ATOM 0 HG22 THR A 9 -2.882 -11.201 -1.433 1.00 1.67 H new ATOM 0 HG23 THR A 9 -4.545 -10.578 -1.551 1.00 1.67 H new ATOM 113 N GLY A 10 -0.380 -8.244 -2.251 1.00 0.26 N ATOM 114 CA GLY A 10 0.975 -8.335 -1.739 1.00 0.25 C ATOM 115 C GLY A 10 1.631 -6.972 -1.649 1.00 0.22 C ATOM 116 O GLY A 10 2.856 -6.850 -1.691 1.00 0.34 O ATOM 0 H GLY A 10 -0.468 -7.740 -3.133 1.00 0.26 H new ATOM 0 HA2 GLY A 10 0.961 -8.798 -0.753 1.00 0.25 H new ATOM 0 HA3 GLY A 10 1.567 -8.982 -2.387 1.00 0.25 H new ATOM 120 N TYR A 11 0.808 -5.940 -1.541 1.00 0.14 N ATOM 121 CA TYR A 11 1.295 -4.572 -1.443 1.00 0.14 C ATOM 122 C TYR A 11 0.548 -3.827 -0.351 1.00 0.19 C ATOM 123 O TYR A 11 -0.588 -4.157 -0.019 1.00 0.39 O ATOM 124 CB TYR A 11 1.124 -3.821 -2.767 1.00 0.17 C ATOM 125 CG TYR A 11 2.103 -4.192 -3.860 1.00 0.17 C ATOM 126 CD1 TYR A 11 1.973 -5.393 -4.544 1.00 0.33 C ATOM 127 CD2 TYR A 11 3.164 -3.362 -4.191 1.00 0.27 C ATOM 128 CE1 TYR A 11 2.867 -5.754 -5.528 1.00 0.39 C ATOM 129 CE2 TYR A 11 4.062 -3.715 -5.176 1.00 0.31 C ATOM 130 CZ TYR A 11 3.888 -4.832 -5.888 1.00 0.31 C ATOM 131 OH TYR A 11 4.801 -5.271 -6.822 1.00 0.41 O ATOM 0 H TYR A 11 -0.208 -6.025 -1.519 1.00 0.14 H new ATOM 0 HA TYR A 11 2.357 -4.618 -1.202 1.00 0.14 H new ATOM 0 HB2 TYR A 11 0.113 -3.995 -3.135 1.00 0.17 H new ATOM 0 HB3 TYR A 11 1.212 -2.752 -2.572 1.00 0.17 H new ATOM 0 HD1 TYR A 11 1.156 -6.056 -4.300 1.00 0.33 H new ATOM 0 HD2 TYR A 11 3.289 -2.425 -3.669 1.00 0.27 H new ATOM 0 HE1 TYR A 11 2.794 -6.715 -6.015 1.00 0.39 H new ATOM 0 HE2 TYR A 11 4.915 -3.082 -5.374 1.00 0.31 H new ATOM 0 HH TYR A 11 5.456 -4.563 -6.997 1.00 0.41 H new ATOM 141 N GLN A 12 1.177 -2.800 0.177 1.00 0.15 N ATOM 142 CA GLN A 12 0.624 -2.057 1.285 1.00 0.21 C ATOM 143 C GLN A 12 0.849 -0.564 1.078 1.00 0.19 C ATOM 144 O GLN A 12 1.747 -0.170 0.336 1.00 0.23 O ATOM 145 CB GLN A 12 1.292 -2.538 2.572 1.00 0.34 C ATOM 146 CG GLN A 12 0.784 -1.872 3.836 1.00 1.14 C ATOM 147 CD GLN A 12 1.525 -2.329 5.077 1.00 1.18 C ATOM 148 OE1 GLN A 12 2.712 -2.640 5.024 1.00 1.35 O ATOM 149 NE2 GLN A 12 0.822 -2.403 6.191 1.00 1.89 N ATOM 0 H GLN A 12 2.081 -2.459 -0.148 1.00 0.15 H new ATOM 0 HA GLN A 12 -0.451 -2.224 1.352 1.00 0.21 H new ATOM 0 HB2 GLN A 12 1.146 -3.615 2.661 1.00 0.34 H new ATOM 0 HB3 GLN A 12 2.366 -2.367 2.494 1.00 0.34 H new ATOM 0 HG2 GLN A 12 0.882 -0.791 3.737 1.00 1.14 H new ATOM 0 HG3 GLN A 12 -0.278 -2.086 3.953 1.00 1.14 H new ATOM 0 HE21 GLN A 12 -0.162 -2.135 6.192 1.00 1.89 H new ATOM 0 HE22 GLN A 12 1.263 -2.728 7.051 1.00 1.89 H new ATOM 158 N ARG A 13 0.026 0.262 1.715 1.00 0.29 N ATOM 159 CA ARG A 13 0.208 1.702 1.651 1.00 0.28 C ATOM 160 C ARG A 13 1.133 2.138 2.764 1.00 0.28 C ATOM 161 O ARG A 13 0.881 1.870 3.938 1.00 0.54 O ATOM 162 CB ARG A 13 -1.118 2.455 1.776 1.00 0.47 C ATOM 163 CG ARG A 13 -2.049 2.269 0.595 1.00 1.48 C ATOM 164 CD ARG A 13 -3.375 2.978 0.817 1.00 1.60 C ATOM 165 NE ARG A 13 -3.210 4.424 0.997 1.00 1.99 N ATOM 166 CZ ARG A 13 -3.956 5.169 1.813 1.00 2.42 C ATOM 167 NH1 ARG A 13 -4.926 4.612 2.531 1.00 2.41 N ATOM 168 NH2 ARG A 13 -3.735 6.474 1.906 1.00 3.36 N ATOM 0 H ARG A 13 -0.769 -0.042 2.278 1.00 0.29 H new ATOM 0 HA ARG A 13 0.637 1.940 0.678 1.00 0.28 H new ATOM 0 HB2 ARG A 13 -1.627 2.125 2.682 1.00 0.47 H new ATOM 0 HB3 ARG A 13 -0.910 3.518 1.897 1.00 0.47 H new ATOM 0 HG2 ARG A 13 -1.575 2.654 -0.308 1.00 1.48 H new ATOM 0 HG3 ARG A 13 -2.226 1.206 0.433 1.00 1.48 H new ATOM 0 HD2 ARG A 13 -4.030 2.793 -0.034 1.00 1.60 H new ATOM 0 HD3 ARG A 13 -3.866 2.559 1.695 1.00 1.60 H new ATOM 0 HE ARG A 13 -2.477 4.890 0.463 1.00 1.99 H new ATOM 0 HH11 ARG A 13 -5.103 3.610 2.459 1.00 2.41 H new ATOM 0 HH12 ARG A 13 -5.494 5.187 3.154 1.00 2.41 H new ATOM 0 HH21 ARG A 13 -2.995 6.907 1.353 1.00 3.36 H new ATOM 0 HH22 ARG A 13 -4.305 7.045 2.530 1.00 3.36 H new ATOM 182 N THR A 14 2.211 2.784 2.387 1.00 0.17 N ATOM 183 CA THR A 14 3.172 3.286 3.342 1.00 0.31 C ATOM 184 C THR A 14 2.674 4.595 3.946 1.00 0.20 C ATOM 185 O THR A 14 1.514 4.963 3.751 1.00 0.18 O ATOM 186 CB THR A 14 4.526 3.487 2.648 1.00 0.50 C ATOM 187 OG1 THR A 14 4.386 4.391 1.541 1.00 0.51 O ATOM 188 CG2 THR A 14 5.049 2.153 2.143 1.00 0.70 C ATOM 0 H THR A 14 2.447 2.976 1.413 1.00 0.17 H new ATOM 0 HA THR A 14 3.295 2.564 4.149 1.00 0.31 H new ATOM 0 HB THR A 14 5.229 3.907 3.368 1.00 0.50 H new ATOM 0 HG1 THR A 14 5.273 4.638 1.206 1.00 0.51 H new ATOM 0 HG21 THR A 14 6.010 2.302 1.651 1.00 0.70 H new ATOM 0 HG22 THR A 14 5.173 1.469 2.983 1.00 0.70 H new ATOM 0 HG23 THR A 14 4.339 1.730 1.432 1.00 0.70 H new ATOM 196 N ALA A 15 3.538 5.300 4.666 1.00 0.32 N ATOM 197 CA ALA A 15 3.169 6.574 5.278 1.00 0.33 C ATOM 198 C ALA A 15 2.719 7.587 4.223 1.00 0.35 C ATOM 199 O ALA A 15 2.020 8.554 4.527 1.00 0.73 O ATOM 200 CB ALA A 15 4.340 7.124 6.080 1.00 0.56 C ATOM 0 H ALA A 15 4.501 5.012 4.842 1.00 0.32 H new ATOM 0 HA ALA A 15 2.328 6.399 5.950 1.00 0.33 H new ATOM 0 HB1 ALA A 15 4.057 8.074 6.533 1.00 0.56 H new ATOM 0 HB2 ALA A 15 4.610 6.415 6.863 1.00 0.56 H new ATOM 0 HB3 ALA A 15 5.193 7.277 5.419 1.00 0.56 H new ATOM 206 N ASP A 16 3.100 7.345 2.975 1.00 0.39 N ATOM 207 CA ASP A 16 2.754 8.250 1.891 1.00 0.54 C ATOM 208 C ASP A 16 1.766 7.590 0.935 1.00 0.52 C ATOM 209 O ASP A 16 1.477 8.104 -0.144 1.00 0.85 O ATOM 210 CB ASP A 16 4.026 8.684 1.156 1.00 0.79 C ATOM 211 CG ASP A 16 3.791 9.791 0.149 1.00 1.57 C ATOM 212 OD1 ASP A 16 3.446 10.915 0.569 1.00 2.45 O ATOM 213 OD2 ASP A 16 3.936 9.542 -1.066 1.00 2.08 O ATOM 0 H ASP A 16 3.647 6.532 2.691 1.00 0.39 H new ATOM 0 HA ASP A 16 2.272 9.135 2.305 1.00 0.54 H new ATOM 0 HB2 ASP A 16 4.763 9.018 1.887 1.00 0.79 H new ATOM 0 HB3 ASP A 16 4.453 7.822 0.644 1.00 0.79 H new ATOM 218 N GLY A 17 1.236 6.455 1.355 1.00 0.25 N ATOM 219 CA GLY A 17 0.261 5.745 0.557 1.00 0.33 C ATOM 220 C GLY A 17 0.863 5.106 -0.676 1.00 0.29 C ATOM 221 O GLY A 17 0.142 4.697 -1.587 1.00 0.41 O ATOM 0 H GLY A 17 1.466 6.008 2.243 1.00 0.25 H new ATOM 0 HA2 GLY A 17 -0.209 4.974 1.167 1.00 0.33 H new ATOM 0 HA3 GLY A 17 -0.526 6.436 0.255 1.00 0.33 H new ATOM 225 N ARG A 18 2.184 4.998 -0.699 1.00 0.25 N ATOM 226 CA ARG A 18 2.876 4.378 -1.818 1.00 0.29 C ATOM 227 C ARG A 18 2.794 2.867 -1.675 1.00 0.24 C ATOM 228 O ARG A 18 2.911 2.345 -0.567 1.00 0.40 O ATOM 229 CB ARG A 18 4.337 4.839 -1.878 1.00 0.41 C ATOM 230 CG ARG A 18 4.485 6.343 -2.007 1.00 1.25 C ATOM 231 CD ARG A 18 5.943 6.773 -2.034 1.00 1.66 C ATOM 232 NE ARG A 18 6.074 8.230 -1.978 1.00 2.09 N ATOM 233 CZ ARG A 18 7.217 8.891 -2.168 1.00 2.82 C ATOM 234 NH1 ARG A 18 8.340 8.230 -2.431 1.00 3.23 N ATOM 235 NH2 ARG A 18 7.234 10.216 -2.090 1.00 3.63 N ATOM 0 H ARG A 18 2.797 5.332 0.045 1.00 0.25 H new ATOM 0 HA ARG A 18 2.398 4.680 -2.750 1.00 0.29 H new ATOM 0 HB2 ARG A 18 4.854 4.506 -0.978 1.00 0.41 H new ATOM 0 HB3 ARG A 18 4.828 4.358 -2.724 1.00 0.41 H new ATOM 0 HG2 ARG A 18 3.991 6.679 -2.919 1.00 1.25 H new ATOM 0 HG3 ARG A 18 3.979 6.830 -1.173 1.00 1.25 H new ATOM 0 HD2 ARG A 18 6.471 6.327 -1.191 1.00 1.66 H new ATOM 0 HD3 ARG A 18 6.417 6.399 -2.941 1.00 1.66 H new ATOM 0 HE ARG A 18 5.235 8.776 -1.781 1.00 2.09 H new ATOM 0 HH11 ARG A 18 8.331 7.212 -2.489 1.00 3.23 H new ATOM 0 HH12 ARG A 18 9.211 8.741 -2.575 1.00 3.23 H new ATOM 0 HH21 ARG A 18 6.375 10.726 -1.885 1.00 3.63 H new ATOM 0 HH22 ARG A 18 8.106 10.724 -2.235 1.00 3.63 H new ATOM 249 N CYS A 19 2.579 2.180 -2.786 1.00 0.15 N ATOM 250 CA CYS A 19 2.347 0.742 -2.763 1.00 0.19 C ATOM 251 C CYS A 19 3.655 -0.029 -2.634 1.00 0.21 C ATOM 252 O CYS A 19 4.372 -0.250 -3.612 1.00 0.37 O ATOM 253 CB CYS A 19 1.574 0.306 -4.012 1.00 0.27 C ATOM 254 SG CYS A 19 -0.110 0.999 -4.108 1.00 0.32 S ATOM 0 H CYS A 19 2.560 2.595 -3.718 1.00 0.15 H new ATOM 0 HA CYS A 19 1.743 0.511 -1.885 1.00 0.19 H new ATOM 0 HB2 CYS A 19 2.133 0.607 -4.898 1.00 0.27 H new ATOM 0 HB3 CYS A 19 1.512 -0.782 -4.029 1.00 0.27 H new ATOM 0 HG CYS A 19 -0.690 0.582 -5.194 1.00 0.32 H new ATOM 259 N LYS A 20 3.952 -0.431 -1.410 1.00 0.17 N ATOM 260 CA LYS A 20 5.171 -1.153 -1.104 1.00 0.23 C ATOM 261 C LYS A 20 4.861 -2.638 -0.948 1.00 0.15 C ATOM 262 O LYS A 20 3.876 -2.996 -0.305 1.00 0.14 O ATOM 263 CB LYS A 20 5.767 -0.589 0.185 1.00 0.38 C ATOM 264 CG LYS A 20 7.191 -1.017 0.468 1.00 0.90 C ATOM 265 CD LYS A 20 7.677 -0.393 1.763 1.00 1.14 C ATOM 266 CE LYS A 20 9.154 -0.649 2.006 1.00 1.79 C ATOM 267 NZ LYS A 20 9.648 0.068 3.210 1.00 2.61 N ATOM 0 H LYS A 20 3.353 -0.265 -0.601 1.00 0.17 H new ATOM 0 HA LYS A 20 5.892 -1.036 -1.913 1.00 0.23 H new ATOM 0 HB2 LYS A 20 5.732 0.499 0.138 1.00 0.38 H new ATOM 0 HB3 LYS A 20 5.138 -0.892 1.022 1.00 0.38 H new ATOM 0 HG2 LYS A 20 7.245 -2.104 0.536 1.00 0.90 H new ATOM 0 HG3 LYS A 20 7.839 -0.716 -0.355 1.00 0.90 H new ATOM 0 HD2 LYS A 20 7.496 0.682 1.736 1.00 1.14 H new ATOM 0 HD3 LYS A 20 7.099 -0.793 2.596 1.00 1.14 H new ATOM 0 HE2 LYS A 20 9.322 -1.719 2.126 1.00 1.79 H new ATOM 0 HE3 LYS A 20 9.726 -0.332 1.134 1.00 1.79 H new ATOM 0 HZ1 LYS A 20 10.660 -0.132 3.342 1.00 2.61 H new ATOM 0 HZ2 LYS A 20 9.511 1.091 3.085 1.00 2.61 H new ATOM 0 HZ3 LYS A 20 9.120 -0.253 4.046 1.00 2.61 H new ATOM 281 N PRO A 21 5.663 -3.515 -1.570 1.00 0.17 N ATOM 282 CA PRO A 21 5.467 -4.963 -1.470 1.00 0.19 C ATOM 283 C PRO A 21 5.630 -5.473 -0.039 1.00 0.27 C ATOM 284 O PRO A 21 6.531 -5.050 0.685 1.00 0.42 O ATOM 285 CB PRO A 21 6.560 -5.551 -2.374 1.00 0.33 C ATOM 286 CG PRO A 21 7.031 -4.423 -3.226 1.00 0.41 C ATOM 287 CD PRO A 21 6.810 -3.172 -2.427 1.00 0.29 C ATOM 0 HA PRO A 21 4.458 -5.251 -1.766 1.00 0.19 H new ATOM 0 HB2 PRO A 21 7.378 -5.962 -1.782 1.00 0.33 H new ATOM 0 HB3 PRO A 21 6.167 -6.365 -2.984 1.00 0.33 H new ATOM 0 HG2 PRO A 21 8.084 -4.541 -3.480 1.00 0.41 H new ATOM 0 HG3 PRO A 21 6.478 -4.388 -4.165 1.00 0.41 H new ATOM 0 HD2 PRO A 21 7.689 -2.911 -1.837 1.00 0.29 H new ATOM 0 HD3 PRO A 21 6.592 -2.318 -3.069 1.00 0.29 H new ATOM 295 N THR A 22 4.753 -6.377 0.367 1.00 0.37 N ATOM 296 CA THR A 22 4.827 -6.957 1.698 1.00 0.53 C ATOM 297 C THR A 22 5.662 -8.234 1.689 1.00 0.70 C ATOM 298 O THR A 22 6.047 -8.741 2.745 1.00 1.32 O ATOM 299 CB THR A 22 3.430 -7.260 2.256 1.00 0.67 C ATOM 300 OG1 THR A 22 2.650 -7.954 1.277 1.00 0.84 O ATOM 301 CG2 THR A 22 2.725 -5.980 2.663 1.00 0.81 C ATOM 0 H THR A 22 3.983 -6.724 -0.205 1.00 0.37 H new ATOM 0 HA THR A 22 5.306 -6.221 2.344 1.00 0.53 H new ATOM 0 HB THR A 22 3.542 -7.890 3.138 1.00 0.67 H new ATOM 0 HG1 THR A 22 1.761 -8.145 1.642 1.00 0.84 H new ATOM 0 HG21 THR A 22 1.736 -6.218 3.056 1.00 0.81 H new ATOM 0 HG22 THR A 22 3.308 -5.472 3.431 1.00 0.81 H new ATOM 0 HG23 THR A 22 2.623 -5.329 1.795 1.00 0.81 H new