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= 0.00404 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.113 X(o=-0.11,f=-0.37) USER MOD Single : A 14 THR OG1 : rot -77:sc= 0.542 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= 0.0558 USER MOD ----------------------------------------------------------------- ATOM 89 N ALA A 8 -2.110 -3.658 -2.795 1.00 0.38 N ATOM 90 CA ALA A 8 -2.431 -4.827 -3.589 1.00 0.26 C ATOM 91 C ALA A 8 -2.530 -6.065 -2.710 1.00 0.32 C ATOM 92 O ALA A 8 -2.403 -5.980 -1.486 1.00 0.44 O ATOM 93 CB ALA A 8 -1.381 -5.019 -4.661 1.00 0.28 C ATOM 0 HA ALA A 8 -3.400 -4.674 -4.064 1.00 0.26 H new ATOM 0 HB1 ALA A 8 -1.625 -5.899 -5.256 1.00 0.28 H new ATOM 0 HB2 ALA A 8 -1.354 -4.141 -5.306 1.00 0.28 H new ATOM 0 HB3 ALA A 8 -0.406 -5.156 -4.194 1.00 0.28 H new ATOM 99 N THR A 9 -2.737 -7.211 -3.342 1.00 0.43 N ATOM 100 CA THR A 9 -2.815 -8.479 -2.637 1.00 0.60 C ATOM 101 C THR A 9 -1.489 -8.793 -1.939 1.00 0.52 C ATOM 102 O THR A 9 -1.455 -9.476 -0.910 1.00 0.95 O ATOM 103 CB THR A 9 -3.172 -9.618 -3.613 1.00 0.85 C ATOM 104 OG1 THR A 9 -4.207 -9.189 -4.512 1.00 1.36 O ATOM 105 CG2 THR A 9 -3.648 -10.852 -2.862 1.00 1.67 C ATOM 0 H THR A 9 -2.855 -7.287 -4.352 1.00 0.43 H new ATOM 0 HA THR A 9 -3.598 -8.398 -1.883 1.00 0.60 H new ATOM 0 HB THR A 9 -2.273 -9.871 -4.175 1.00 0.85 H new ATOM 0 HG1 THR A 9 -4.427 -9.918 -5.130 1.00 1.36 H new ATOM 0 HG21 THR A 9 -3.893 -11.640 -3.575 1.00 1.67 H new ATOM 0 HG22 THR A 9 -2.859 -11.199 -2.195 1.00 1.67 H new ATOM 0 HG23 THR A 9 -4.534 -10.603 -2.278 1.00 1.67 H new ATOM 113 N GLY A 10 -0.406 -8.294 -2.514 1.00 0.26 N ATOM 114 CA GLY A 10 0.900 -8.434 -1.902 1.00 0.25 C ATOM 115 C GLY A 10 1.577 -7.092 -1.702 1.00 0.22 C ATOM 116 O GLY A 10 2.805 -6.991 -1.748 1.00 0.34 O ATOM 0 H GLY A 10 -0.408 -7.790 -3.401 1.00 0.26 H new ATOM 0 HA2 GLY A 10 0.798 -8.936 -0.940 1.00 0.25 H new ATOM 0 HA3 GLY A 10 1.528 -9.068 -2.528 1.00 0.25 H new ATOM 120 N TYR A 11 0.774 -6.053 -1.494 1.00 0.14 N ATOM 121 CA TYR A 11 1.290 -4.702 -1.295 1.00 0.14 C ATOM 122 C TYR A 11 0.570 -4.008 -0.157 1.00 0.19 C ATOM 123 O TYR A 11 -0.539 -4.382 0.220 1.00 0.39 O ATOM 124 CB TYR A 11 1.134 -3.848 -2.550 1.00 0.17 C ATOM 125 CG TYR A 11 2.155 -4.112 -3.633 1.00 0.17 C ATOM 126 CD1 TYR A 11 2.085 -5.241 -4.442 1.00 0.33 C ATOM 127 CD2 TYR A 11 3.192 -3.222 -3.843 1.00 0.27 C ATOM 128 CE1 TYR A 11 3.025 -5.466 -5.426 1.00 0.39 C ATOM 129 CE2 TYR A 11 4.133 -3.439 -4.824 1.00 0.31 C ATOM 130 CZ TYR A 11 4.050 -4.563 -5.612 1.00 0.31 C ATOM 131 OH TYR A 11 4.993 -4.783 -6.589 1.00 0.41 O ATOM 0 H TYR A 11 -0.243 -6.122 -1.459 1.00 0.14 H new ATOM 0 HA TYR A 11 2.349 -4.807 -1.059 1.00 0.14 H new ATOM 0 HB2 TYR A 11 0.138 -4.013 -2.962 1.00 0.17 H new ATOM 0 HB3 TYR A 11 1.191 -2.797 -2.266 1.00 0.17 H new ATOM 0 HD1 TYR A 11 1.284 -5.951 -4.298 1.00 0.33 H new ATOM 0 HD2 TYR A 11 3.265 -2.339 -3.225 1.00 0.27 H new ATOM 0 HE1 TYR A 11 2.958 -6.346 -6.048 1.00 0.39 H new ATOM 0 HE2 TYR A 11 4.933 -2.729 -4.974 1.00 0.31 H new ATOM 0 HH TYR A 11 5.644 -4.050 -6.587 1.00 0.41 H new ATOM 141 N GLN A 12 1.187 -2.967 0.360 1.00 0.15 N ATOM 142 CA GLN A 12 0.614 -2.221 1.454 1.00 0.21 C ATOM 143 C GLN A 12 0.923 -0.742 1.291 1.00 0.19 C ATOM 144 O GLN A 12 1.796 -0.379 0.496 1.00 0.23 O ATOM 145 CB GLN A 12 1.162 -2.766 2.766 1.00 0.34 C ATOM 146 CG GLN A 12 2.648 -2.511 2.974 1.00 1.14 C ATOM 147 CD GLN A 12 3.225 -3.286 4.144 1.00 1.18 C ATOM 148 OE1 GLN A 12 2.527 -3.586 5.113 1.00 1.35 O ATOM 149 NE2 GLN A 12 4.501 -3.617 4.061 1.00 1.89 N ATOM 0 H GLN A 12 2.090 -2.619 0.037 1.00 0.15 H new ATOM 0 HA GLN A 12 -0.470 -2.332 1.458 1.00 0.21 H new ATOM 0 HB2 GLN A 12 0.609 -2.319 3.592 1.00 0.34 H new ATOM 0 HB3 GLN A 12 0.980 -3.840 2.805 1.00 0.34 H new ATOM 0 HG2 GLN A 12 3.188 -2.780 2.066 1.00 1.14 H new ATOM 0 HG3 GLN A 12 2.809 -1.445 3.137 1.00 1.14 H new ATOM 0 HE21 GLN A 12 5.045 -3.349 3.241 1.00 1.89 H new ATOM 0 HE22 GLN A 12 4.942 -4.140 4.817 1.00 1.89 H new ATOM 158 N ARG A 13 0.209 0.108 2.014 1.00 0.29 N ATOM 159 CA ARG A 13 0.420 1.540 1.904 1.00 0.28 C ATOM 160 C ARG A 13 1.471 1.985 2.894 1.00 0.28 C ATOM 161 O ARG A 13 1.394 1.680 4.085 1.00 0.54 O ATOM 162 CB ARG A 13 -0.867 2.324 2.157 1.00 0.47 C ATOM 163 CG ARG A 13 -2.045 1.881 1.303 1.00 1.48 C ATOM 164 CD ARG A 13 -3.293 2.679 1.642 1.00 1.60 C ATOM 165 NE ARG A 13 -3.544 2.703 3.082 1.00 1.99 N ATOM 166 CZ ARG A 13 -3.960 3.782 3.747 1.00 2.42 C ATOM 167 NH1 ARG A 13 -4.284 4.887 3.083 1.00 2.41 N ATOM 168 NH2 ARG A 13 -4.065 3.755 5.070 1.00 3.36 N ATOM 0 H ARG A 13 -0.515 -0.168 2.677 1.00 0.29 H new ATOM 0 HA ARG A 13 0.752 1.743 0.886 1.00 0.28 H new ATOM 0 HB2 ARG A 13 -1.138 2.226 3.208 1.00 0.47 H new ATOM 0 HB3 ARG A 13 -0.677 3.382 1.974 1.00 0.47 H new ATOM 0 HG2 ARG A 13 -1.803 2.009 0.248 1.00 1.48 H new ATOM 0 HG3 ARG A 13 -2.234 0.819 1.460 1.00 1.48 H new ATOM 0 HD2 ARG A 13 -3.184 3.699 1.274 1.00 1.60 H new ATOM 0 HD3 ARG A 13 -4.152 2.246 1.130 1.00 1.60 H new ATOM 0 HE ARG A 13 -3.392 1.843 3.610 1.00 1.99 H new ATOM 0 HH11 ARG A 13 -4.214 4.910 2.066 1.00 2.41 H new ATOM 0 HH12 ARG A 13 -4.602 5.712 3.591 1.00 2.41 H new ATOM 0 HH21 ARG A 13 -3.827 2.906 5.583 1.00 3.36 H new ATOM 0 HH22 ARG A 13 -4.384 4.583 5.573 1.00 3.36 H new ATOM 182 N THR A 14 2.458 2.689 2.389 1.00 0.17 N ATOM 183 CA THR A 14 3.475 3.286 3.226 1.00 0.31 C ATOM 184 C THR A 14 2.935 4.584 3.820 1.00 0.20 C ATOM 185 O THR A 14 1.771 4.926 3.590 1.00 0.18 O ATOM 186 CB THR A 14 4.752 3.540 2.405 1.00 0.50 C ATOM 187 OG1 THR A 14 4.443 4.342 1.256 1.00 0.51 O ATOM 188 CG2 THR A 14 5.352 2.214 1.950 1.00 0.70 C ATOM 0 H THR A 14 2.579 2.864 1.391 1.00 0.17 H new ATOM 0 HA THR A 14 3.731 2.608 4.040 1.00 0.31 H new ATOM 0 HB THR A 14 5.473 4.066 3.031 1.00 0.50 H new ATOM 0 HG1 THR A 14 4.019 3.783 0.571 1.00 0.51 H new ATOM 0 HG21 THR A 14 6.255 2.403 1.370 1.00 0.70 H new ATOM 0 HG22 THR A 14 5.601 1.609 2.822 1.00 0.70 H new ATOM 0 HG23 THR A 14 4.629 1.680 1.333 1.00 0.70 H new ATOM 196 N ALA A 15 3.763 5.312 4.566 1.00 0.32 N ATOM 197 CA ALA A 15 3.338 6.557 5.216 1.00 0.33 C ATOM 198 C ALA A 15 3.189 7.692 4.198 1.00 0.35 C ATOM 199 O ALA A 15 3.671 8.805 4.408 1.00 0.73 O ATOM 200 CB ALA A 15 4.330 6.939 6.305 1.00 0.56 C ATOM 0 H ALA A 15 4.737 5.063 4.738 1.00 0.32 H new ATOM 0 HA ALA A 15 2.361 6.391 5.670 1.00 0.33 H new ATOM 0 HB1 ALA A 15 4.008 7.864 6.783 1.00 0.56 H new ATOM 0 HB2 ALA A 15 4.378 6.144 7.049 1.00 0.56 H new ATOM 0 HB3 ALA A 15 5.316 7.083 5.864 1.00 0.56 H new ATOM 206 N ASP A 16 2.505 7.391 3.103 1.00 0.39 N ATOM 207 CA ASP A 16 2.312 8.334 2.009 1.00 0.54 C ATOM 208 C ASP A 16 1.145 7.914 1.134 1.00 0.52 C ATOM 209 O ASP A 16 0.385 8.748 0.637 1.00 0.85 O ATOM 210 CB ASP A 16 3.588 8.433 1.159 1.00 0.79 C ATOM 211 CG ASP A 16 3.394 9.220 -0.126 1.00 1.57 C ATOM 212 OD1 ASP A 16 3.589 10.451 -0.105 1.00 2.45 O ATOM 213 OD2 ASP A 16 3.031 8.604 -1.149 1.00 2.08 O ATOM 0 H ASP A 16 2.067 6.483 2.947 1.00 0.39 H new ATOM 0 HA ASP A 16 2.091 9.311 2.440 1.00 0.54 H new ATOM 0 HB2 ASP A 16 4.374 8.903 1.750 1.00 0.79 H new ATOM 0 HB3 ASP A 16 3.932 7.428 0.913 1.00 0.79 H new ATOM 218 N GLY A 17 0.992 6.615 0.970 1.00 0.25 N ATOM 219 CA GLY A 17 0.028 6.106 0.022 1.00 0.33 C ATOM 220 C GLY A 17 0.715 5.382 -1.110 1.00 0.29 C ATOM 221 O GLY A 17 0.069 4.855 -2.013 1.00 0.41 O ATOM 0 H GLY A 17 1.517 5.902 1.476 1.00 0.25 H new ATOM 0 HA2 GLY A 17 -0.661 5.429 0.527 1.00 0.33 H new ATOM 0 HA3 GLY A 17 -0.567 6.929 -0.375 1.00 0.33 H new ATOM 225 N ARG A 18 2.040 5.348 -1.043 1.00 0.25 N ATOM 226 CA ARG A 18 2.844 4.608 -1.996 1.00 0.29 C ATOM 227 C ARG A 18 2.808 3.125 -1.645 1.00 0.24 C ATOM 228 O ARG A 18 2.963 2.751 -0.479 1.00 0.40 O ATOM 229 CB ARG A 18 4.292 5.117 -1.976 1.00 0.41 C ATOM 230 CG ARG A 18 5.217 4.360 -2.912 1.00 1.25 C ATOM 231 CD ARG A 18 5.002 4.761 -4.362 1.00 1.66 C ATOM 232 NE ARG A 18 5.718 5.994 -4.696 1.00 2.09 N ATOM 233 CZ ARG A 18 5.826 6.480 -5.930 1.00 2.82 C ATOM 234 NH1 ARG A 18 5.147 5.929 -6.928 1.00 3.23 N ATOM 235 NH2 ARG A 18 6.595 7.537 -6.161 1.00 3.63 N ATOM 0 H ARG A 18 2.582 5.832 -0.327 1.00 0.25 H new ATOM 0 HA ARG A 18 2.438 4.753 -2.997 1.00 0.29 H new ATOM 0 HB2 ARG A 18 4.301 6.173 -2.246 1.00 0.41 H new ATOM 0 HB3 ARG A 18 4.679 5.045 -0.960 1.00 0.41 H new ATOM 0 HG2 ARG A 18 6.253 4.550 -2.632 1.00 1.25 H new ATOM 0 HG3 ARG A 18 5.049 3.289 -2.802 1.00 1.25 H new ATOM 0 HD2 ARG A 18 5.339 3.956 -5.016 1.00 1.66 H new ATOM 0 HD3 ARG A 18 3.937 4.897 -4.547 1.00 1.66 H new ATOM 0 HE ARG A 18 6.161 6.512 -3.937 1.00 2.09 H new ATOM 0 HH11 ARG A 18 4.539 5.129 -6.751 1.00 3.23 H new ATOM 0 HH12 ARG A 18 5.233 6.305 -7.872 1.00 3.23 H new ATOM 0 HH21 ARG A 18 7.103 7.976 -5.393 1.00 3.63 H new ATOM 0 HH22 ARG A 18 6.678 7.910 -7.107 1.00 3.63 H new ATOM 249 N CYS A 19 2.598 2.292 -2.648 1.00 0.15 N ATOM 250 CA CYS A 19 2.452 0.861 -2.440 1.00 0.19 C ATOM 251 C CYS A 19 3.807 0.165 -2.424 1.00 0.21 C ATOM 252 O CYS A 19 4.612 0.333 -3.340 1.00 0.37 O ATOM 253 CB CYS A 19 1.558 0.279 -3.529 1.00 0.27 C ATOM 254 SG CYS A 19 -0.087 1.054 -3.588 1.00 0.32 S ATOM 0 H CYS A 19 2.524 2.584 -3.623 1.00 0.15 H new ATOM 0 HA CYS A 19 1.989 0.693 -1.468 1.00 0.19 H new ATOM 0 HB2 CYS A 19 2.046 0.401 -4.496 1.00 0.27 H new ATOM 0 HB3 CYS A 19 1.443 -0.792 -3.363 1.00 0.27 H new ATOM 0 HG CYS A 19 -0.789 0.511 -4.538 1.00 0.32 H new ATOM 259 N LYS A 20 4.057 -0.591 -1.362 1.00 0.17 N ATOM 260 CA LYS A 20 5.282 -1.370 -1.236 1.00 0.23 C ATOM 261 C LYS A 20 4.930 -2.839 -1.003 1.00 0.15 C ATOM 262 O LYS A 20 3.954 -3.135 -0.317 1.00 0.14 O ATOM 263 CB LYS A 20 6.154 -0.826 -0.090 1.00 0.38 C ATOM 264 CG LYS A 20 7.387 -1.673 0.191 1.00 0.90 C ATOM 265 CD LYS A 20 8.342 -1.000 1.161 1.00 1.14 C ATOM 266 CE LYS A 20 9.010 0.214 0.541 1.00 1.79 C ATOM 267 NZ LYS A 20 10.097 0.749 1.401 1.00 2.61 N ATOM 0 H LYS A 20 3.421 -0.681 -0.569 1.00 0.17 H new ATOM 0 HA LYS A 20 5.856 -1.287 -2.159 1.00 0.23 H new ATOM 0 HB2 LYS A 20 6.468 0.189 -0.334 1.00 0.38 H new ATOM 0 HB3 LYS A 20 5.551 -0.764 0.816 1.00 0.38 H new ATOM 0 HG2 LYS A 20 7.078 -2.636 0.598 1.00 0.90 H new ATOM 0 HG3 LYS A 20 7.907 -1.875 -0.745 1.00 0.90 H new ATOM 0 HD2 LYS A 20 7.798 -0.699 2.056 1.00 1.14 H new ATOM 0 HD3 LYS A 20 9.104 -1.713 1.476 1.00 1.14 H new ATOM 0 HE2 LYS A 20 9.417 -0.054 -0.434 1.00 1.79 H new ATOM 0 HE3 LYS A 20 8.265 0.991 0.372 1.00 1.79 H new ATOM 0 HZ1 LYS A 20 10.527 1.577 0.942 1.00 2.61 H new ATOM 0 HZ2 LYS A 20 9.705 1.029 2.323 1.00 2.61 H new ATOM 0 HZ3 LYS A 20 10.821 0.016 1.542 1.00 2.61 H new ATOM 281 N PRO A 21 5.685 -3.769 -1.624 1.00 0.17 N ATOM 282 CA PRO A 21 5.484 -5.210 -1.447 1.00 0.19 C ATOM 283 C PRO A 21 5.535 -5.618 0.021 1.00 0.27 C ATOM 284 O PRO A 21 6.283 -5.042 0.817 1.00 0.42 O ATOM 285 CB PRO A 21 6.647 -5.844 -2.215 1.00 0.33 C ATOM 286 CG PRO A 21 7.071 -4.809 -3.195 1.00 0.41 C ATOM 287 CD PRO A 21 6.789 -3.481 -2.556 1.00 0.29 C ATOM 0 HA PRO A 21 4.505 -5.527 -1.806 1.00 0.19 H new ATOM 0 HB2 PRO A 21 7.464 -6.111 -1.544 1.00 0.33 H new ATOM 0 HB3 PRO A 21 6.335 -6.760 -2.718 1.00 0.33 H new ATOM 0 HG2 PRO A 21 8.130 -4.909 -3.432 1.00 0.41 H new ATOM 0 HG3 PRO A 21 6.524 -4.913 -4.132 1.00 0.41 H new ATOM 0 HD2 PRO A 21 7.664 -3.094 -2.033 1.00 0.29 H new ATOM 0 HD3 PRO A 21 6.504 -2.733 -3.296 1.00 0.29 H new ATOM 295 N THR A 22 4.730 -6.598 0.378 1.00 0.37 N ATOM 296 CA THR A 22 4.641 -7.036 1.752 1.00 0.53 C ATOM 297 C THR A 22 5.671 -8.115 2.068 1.00 0.70 C ATOM 298 O THR A 22 5.696 -9.177 1.441 1.00 1.32 O ATOM 299 CB THR A 22 3.222 -7.543 2.054 1.00 0.67 C ATOM 300 OG1 THR A 22 2.776 -8.419 1.003 1.00 0.84 O ATOM 301 CG2 THR A 22 2.264 -6.371 2.174 1.00 0.81 C ATOM 0 H THR A 22 4.127 -7.107 -0.269 1.00 0.37 H new ATOM 0 HA THR A 22 4.858 -6.179 2.390 1.00 0.53 H new ATOM 0 HB THR A 22 3.241 -8.091 2.996 1.00 0.67 H new ATOM 0 HG1 THR A 22 3.506 -9.021 0.748 1.00 0.84 H new ATOM 0 HG21 THR A 22 1.261 -6.741 2.388 1.00 0.81 H new ATOM 0 HG22 THR A 22 2.589 -5.716 2.982 1.00 0.81 H new ATOM 0 HG23 THR A 22 2.253 -5.813 1.238 1.00 0.81 H new