USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 124 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 3.018 -2.674 -0.085 1.00 71.02 N ATOM 18 CA ALA A 2 4.147 -3.584 0.064 1.00 51.21 C ATOM 19 C ALA A 2 3.918 -4.875 -0.714 1.00 33.32 C ATOM 20 O ALA A 2 3.665 -5.928 -0.127 1.00 41.31 O ATOM 21 CB ALA A 2 4.389 -3.887 1.535 1.00 24.20 C ATOM 0 HA ALA A 2 5.032 -3.097 -0.346 1.00 51.21 H new ATOM 0 HB1 ALA A 2 5.235 -4.568 1.632 1.00 24.20 H new ATOM 0 HB2 ALA A 2 4.606 -2.960 2.066 1.00 24.20 H new ATOM 0 HB3 ALA A 2 3.500 -4.350 1.962 1.00 24.20 H new ATOM 27 N ARG A 3 4.007 -4.788 -2.037 1.00 13.51 N ATOM 28 CA ARG A 3 3.807 -5.949 -2.895 1.00 31.32 C ATOM 29 C ARG A 3 5.132 -6.651 -3.178 1.00 2.44 C ATOM 30 O ARG A 3 5.157 -7.773 -3.680 1.00 23.44 O ATOM 31 CB ARG A 3 3.148 -5.531 -4.211 1.00 1.05 C ATOM 32 CG ARG A 3 4.110 -5.488 -5.387 1.00 32.43 C ATOM 33 CD ARG A 3 3.535 -4.692 -6.548 1.00 30.41 C ATOM 34 NE ARG A 3 3.014 -5.560 -7.601 1.00 42.53 N ATOM 35 CZ ARG A 3 2.222 -5.134 -8.579 1.00 41.20 C ATOM 36 NH1 ARG A 3 1.862 -3.859 -8.637 1.00 71.23 N ATOM 37 NH2 ARG A 3 1.789 -5.984 -9.501 1.00 40.23 N ATOM 0 H ARG A 3 4.216 -3.925 -2.538 1.00 13.51 H new ATOM 0 HA ARG A 3 3.151 -6.645 -2.373 1.00 31.32 H new ATOM 0 HB2 ARG A 3 2.339 -6.225 -4.439 1.00 1.05 H new ATOM 0 HB3 ARG A 3 2.697 -4.547 -4.085 1.00 1.05 H new ATOM 0 HG2 ARG A 3 5.053 -5.043 -5.071 1.00 32.43 H new ATOM 0 HG3 ARG A 3 4.331 -6.504 -5.715 1.00 32.43 H new ATOM 0 HD2 ARG A 3 2.737 -4.045 -6.184 1.00 30.41 H new ATOM 0 HD3 ARG A 3 4.308 -4.044 -6.961 1.00 30.41 H new ATOM 0 HE ARG A 3 3.272 -6.547 -7.585 1.00 42.53 H new ATOM 0 HH11 ARG A 3 2.193 -3.203 -7.930 1.00 71.23 H new ATOM 0 HH12 ARG A 3 1.254 -3.534 -9.389 1.00 71.23 H new ATOM 0 HH21 ARG A 3 2.064 -6.965 -9.459 1.00 40.23 H new ATOM 0 HH22 ARG A 3 1.181 -5.656 -10.251 1.00 40.23 H new ATOM 51 N GLY A 4 6.233 -5.979 -2.852 1.00 32.22 N ATOM 52 CA GLY A 4 7.546 -6.553 -3.079 1.00 3.04 C ATOM 53 C GLY A 4 7.758 -7.840 -2.306 1.00 41.20 C ATOM 54 O GLY A 4 8.718 -8.570 -2.555 1.00 15.13 O ATOM 0 H GLY A 4 6.238 -5.048 -2.435 1.00 32.22 H new ATOM 0 HA2 GLY A 4 7.675 -6.747 -4.144 1.00 3.04 H new ATOM 0 HA3 GLY A 4 8.310 -5.830 -2.792 1.00 3.04 H new ATOM 58 N TRP A 5 6.862 -8.118 -1.366 1.00 41.40 N ATOM 59 CA TRP A 5 6.957 -9.325 -0.553 1.00 52.01 C ATOM 60 C TRP A 5 6.721 -10.571 -1.400 1.00 23.04 C ATOM 61 O TRP A 5 7.374 -11.597 -1.208 1.00 22.04 O ATOM 62 CB TRP A 5 5.945 -9.273 0.593 1.00 23.31 C ATOM 63 CG TRP A 5 4.530 -9.484 0.147 1.00 62.25 C ATOM 64 CD1 TRP A 5 3.818 -8.702 -0.717 1.00 41.21 C ATOM 65 CD2 TRP A 5 3.656 -10.546 0.543 1.00 32.21 C ATOM 66 NE1 TRP A 5 2.553 -9.213 -0.881 1.00 65.53 N ATOM 67 CE2 TRP A 5 2.429 -10.345 -0.120 1.00 21.23 C ATOM 68 CE3 TRP A 5 3.790 -11.648 1.392 1.00 60.44 C ATOM 69 CZ2 TRP A 5 1.346 -11.205 0.042 1.00 22.23 C ATOM 70 CZ3 TRP A 5 2.714 -12.501 1.552 1.00 42.24 C ATOM 71 CH2 TRP A 5 1.506 -12.276 0.879 1.00 35.12 C ATOM 0 H TRP A 5 6.062 -7.524 -1.148 1.00 41.40 H new ATOM 0 HA TRP A 5 7.963 -9.376 -0.138 1.00 52.01 H new ATOM 0 HB2 TRP A 5 6.203 -10.033 1.330 1.00 23.31 H new ATOM 0 HB3 TRP A 5 6.021 -8.307 1.091 1.00 23.31 H new ATOM 0 HD1 TRP A 5 4.194 -7.812 -1.200 1.00 41.21 H new ATOM 0 HE1 TRP A 5 1.825 -8.814 -1.473 1.00 65.53 H new ATOM 0 HE3 TRP A 5 4.718 -11.830 1.914 1.00 60.44 H new ATOM 0 HZ2 TRP A 5 0.413 -11.033 -0.474 1.00 22.23 H new ATOM 0 HZ3 TRP A 5 2.806 -13.355 2.207 1.00 42.24 H new ATOM 0 HH2 TRP A 5 0.684 -12.962 1.024 1.00 35.12 H new ATOM 82 N LYS A 6 5.785 -10.476 -2.337 1.00 52.33 N ATOM 83 CA LYS A 6 5.464 -11.595 -3.215 1.00 54.21 C ATOM 84 C LYS A 6 6.574 -11.822 -4.236 1.00 2.13 C ATOM 85 O LYS A 6 6.712 -12.916 -4.783 1.00 44.35 O ATOM 86 CB LYS A 6 4.138 -11.340 -3.936 1.00 41.02 C ATOM 87 CG LYS A 6 4.258 -10.382 -5.109 1.00 60.41 C ATOM 88 CD LYS A 6 3.024 -9.505 -5.241 1.00 64.01 C ATOM 89 CE LYS A 6 1.990 -10.133 -6.162 1.00 34.32 C ATOM 90 NZ LYS A 6 0.682 -10.327 -5.476 1.00 60.41 N ATOM 0 H LYS A 6 5.234 -9.635 -2.508 1.00 52.33 H new ATOM 0 HA LYS A 6 5.371 -12.491 -2.601 1.00 54.21 H new ATOM 0 HB2 LYS A 6 3.739 -12.290 -4.293 1.00 41.02 H new ATOM 0 HB3 LYS A 6 3.417 -10.940 -3.223 1.00 41.02 H new ATOM 0 HG2 LYS A 6 5.139 -9.754 -4.979 1.00 60.41 H new ATOM 0 HG3 LYS A 6 4.403 -10.948 -6.029 1.00 60.41 H new ATOM 0 HD2 LYS A 6 2.585 -9.342 -4.257 1.00 64.01 H new ATOM 0 HD3 LYS A 6 3.311 -8.527 -5.628 1.00 64.01 H new ATOM 0 HE2 LYS A 6 1.851 -9.499 -7.038 1.00 34.32 H new ATOM 0 HE3 LYS A 6 2.359 -11.094 -6.520 1.00 34.32 H new ATOM 0 HZ1 LYS A 6 0.004 -10.757 -6.137 1.00 60.41 H new ATOM 0 HZ2 LYS A 6 0.810 -10.953 -4.655 1.00 60.41 H new ATOM 0 HZ3 LYS A 6 0.318 -9.407 -5.157 1.00 60.41 H new ATOM 104 N ARG A 7 7.364 -10.782 -4.485 1.00 71.52 N ATOM 105 CA ARG A 7 8.463 -10.869 -5.440 1.00 35.43 C ATOM 106 C ARG A 7 9.474 -11.927 -5.009 1.00 63.53 C ATOM 107 O ARG A 7 9.437 -13.065 -5.478 1.00 71.32 O ATOM 108 CB ARG A 7 9.155 -9.512 -5.578 1.00 21.44 C ATOM 109 CG ARG A 7 8.613 -8.665 -6.717 1.00 13.33 C ATOM 110 CD ARG A 7 8.694 -9.400 -8.046 1.00 12.45 C ATOM 111 NE ARG A 7 9.050 -8.506 -9.144 1.00 54.24 N ATOM 112 CZ ARG A 7 9.423 -8.931 -10.346 1.00 72.22 C ATOM 113 NH1 ARG A 7 9.488 -10.230 -10.602 1.00 62.45 N ATOM 114 NH2 ARG A 7 9.731 -8.056 -11.295 1.00 20.12 N ATOM 0 H ARG A 7 7.264 -9.870 -4.039 1.00 71.52 H new ATOM 0 HA ARG A 7 8.050 -11.158 -6.407 1.00 35.43 H new ATOM 0 HB2 ARG A 7 9.046 -8.962 -4.644 1.00 21.44 H new ATOM 0 HB3 ARG A 7 10.222 -9.672 -5.731 1.00 21.44 H new ATOM 0 HG2 ARG A 7 7.577 -8.397 -6.511 1.00 13.33 H new ATOM 0 HG3 ARG A 7 9.177 -7.734 -6.780 1.00 13.33 H new ATOM 0 HD2 ARG A 7 9.433 -10.198 -7.974 1.00 12.45 H new ATOM 0 HD3 ARG A 7 7.735 -9.871 -8.259 1.00 12.45 H new ATOM 0 HE ARG A 7 9.010 -7.500 -8.979 1.00 54.24 H new ATOM 0 HH11 ARG A 7 9.251 -10.905 -9.875 1.00 62.45 H new ATOM 0 HH12 ARG A 7 9.775 -10.554 -11.526 1.00 62.45 H new ATOM 0 HH21 ARG A 7 9.682 -7.056 -11.102 1.00 20.12 H new ATOM 0 HH22 ARG A 7 10.017 -8.384 -12.217 1.00 20.12 H new ATOM 128 N LYS A 8 10.378 -11.545 -4.114 1.00 43.51 N ATOM 129 CA LYS A 8 11.400 -12.459 -3.619 1.00 4.12 C ATOM 130 C LYS A 8 10.970 -13.094 -2.301 1.00 12.15 C ATOM 131 O LYS A 8 10.537 -14.247 -2.268 1.00 40.52 O ATOM 132 CB LYS A 8 12.728 -11.720 -3.432 1.00 35.02 C ATOM 133 CG LYS A 8 13.279 -11.125 -4.716 1.00 15.31 C ATOM 134 CD LYS A 8 14.473 -10.225 -4.446 1.00 21.31 C ATOM 135 CE LYS A 8 15.291 -9.991 -5.707 1.00 32.21 C ATOM 136 NZ LYS A 8 15.592 -8.547 -5.912 1.00 65.42 N ATOM 0 H LYS A 8 10.424 -10.607 -3.716 1.00 43.51 H new ATOM 0 HA LYS A 8 11.532 -13.250 -4.357 1.00 4.12 H new ATOM 0 HB2 LYS A 8 12.591 -10.923 -2.702 1.00 35.02 H new ATOM 0 HB3 LYS A 8 13.463 -12.410 -3.017 1.00 35.02 H new ATOM 0 HG2 LYS A 8 13.573 -11.927 -5.393 1.00 15.31 H new ATOM 0 HG3 LYS A 8 12.498 -10.554 -5.218 1.00 15.31 H new ATOM 0 HD2 LYS A 8 14.128 -9.269 -4.052 1.00 21.31 H new ATOM 0 HD3 LYS A 8 15.104 -10.676 -3.680 1.00 21.31 H new ATOM 0 HE2 LYS A 8 16.224 -10.551 -5.644 1.00 32.21 H new ATOM 0 HE3 LYS A 8 14.746 -10.375 -6.570 1.00 32.21 H new ATOM 0 HZ1 LYS A 8 16.151 -8.429 -6.781 1.00 65.42 H new ATOM 0 HZ2 LYS A 8 14.702 -8.016 -5.997 1.00 65.42 H new ATOM 0 HZ3 LYS A 8 16.134 -8.187 -5.101 1.00 65.42 H new ATOM 150 N CYS A 9 11.090 -12.335 -1.217 1.00 33.22 N ATOM 151 CA CYS A 9 10.712 -12.824 0.104 1.00 31.25 C ATOM 152 C CYS A 9 9.416 -12.173 0.575 1.00 13.31 C ATOM 153 O CYS A 9 9.246 -10.955 0.514 1.00 43.32 O ATOM 154 CB CYS A 9 11.830 -12.550 1.112 1.00 53.15 C ATOM 155 SG CYS A 9 13.419 -13.290 0.670 1.00 62.11 S ATOM 0 H CYS A 9 11.446 -11.379 -1.227 1.00 33.22 H new ATOM 0 HA CYS A 9 10.552 -13.900 0.033 1.00 31.25 H new ATOM 0 HB2 CYS A 9 11.958 -11.472 1.212 1.00 53.15 H new ATOM 0 HB3 CYS A 9 11.525 -12.927 2.088 1.00 53.15 H new ATOM 0 HG CYS A 9 14.301 -13.001 1.581 1.00 62.11 H new ATOM 161 N PRO A 10 8.477 -13.002 1.055 1.00 12.42 N ATOM 162 CA PRO A 10 7.178 -12.529 1.545 1.00 45.45 C ATOM 163 C PRO A 10 7.299 -11.751 2.851 1.00 65.32 C ATOM 164 O PRO A 10 6.332 -11.150 3.319 1.00 32.13 O ATOM 165 CB PRO A 10 6.389 -13.822 1.763 1.00 2.10 C ATOM 166 CG PRO A 10 7.427 -14.865 1.995 1.00 5.31 C ATOM 167 CD PRO A 10 8.611 -14.464 1.158 1.00 73.52 C ATOM 0 HA PRO A 10 6.706 -11.838 0.846 1.00 45.45 H new ATOM 0 HB2 PRO A 10 5.716 -13.736 2.616 1.00 2.10 H new ATOM 0 HB3 PRO A 10 5.774 -14.062 0.895 1.00 2.10 H new ATOM 0 HG2 PRO A 10 7.696 -14.920 3.050 1.00 5.31 H new ATOM 0 HG3 PRO A 10 7.061 -15.851 1.707 1.00 5.31 H new ATOM 0 HD2 PRO A 10 9.551 -14.749 1.630 1.00 73.52 H new ATOM 0 HD3 PRO A 10 8.589 -14.939 0.177 1.00 73.52 H new ATOM 175 N LEU A 11 8.493 -11.767 3.434 1.00 13.44 N ATOM 176 CA LEU A 11 8.741 -11.062 4.688 1.00 55.04 C ATOM 177 C LEU A 11 8.758 -9.552 4.469 1.00 21.52 C ATOM 178 O LEU A 11 8.861 -8.778 5.421 1.00 64.21 O ATOM 179 CB LEU A 11 10.068 -11.516 5.297 1.00 60.21 C ATOM 180 CG LEU A 11 11.329 -10.888 4.702 1.00 22.34 C ATOM 181 CD1 LEU A 11 11.719 -9.639 5.477 1.00 42.23 C ATOM 182 CD2 LEU A 11 12.473 -11.892 4.696 1.00 75.43 C ATOM 0 H LEU A 11 9.304 -12.260 3.059 1.00 13.44 H new ATOM 0 HA LEU A 11 7.932 -11.301 5.378 1.00 55.04 H new ATOM 0 HB2 LEU A 11 10.048 -11.299 6.365 1.00 60.21 H new ATOM 0 HB3 LEU A 11 10.141 -12.599 5.193 1.00 60.21 H new ATOM 0 HG LEU A 11 11.118 -10.601 3.672 1.00 22.34 H new ATOM 0 HD11 LEU A 11 12.618 -9.205 5.040 1.00 42.23 H new ATOM 0 HD12 LEU A 11 10.907 -8.914 5.430 1.00 42.23 H new ATOM 0 HD13 LEU A 11 11.912 -9.902 6.517 1.00 42.23 H new ATOM 0 HD21 LEU A 11 13.362 -11.428 4.269 1.00 75.43 H new ATOM 0 HD22 LEU A 11 12.684 -12.209 5.717 1.00 75.43 H new ATOM 0 HD23 LEU A 11 12.193 -12.759 4.097 1.00 75.43 H new ATOM 194 N PHE A 12 8.655 -9.141 3.210 1.00 54.30 N ATOM 195 CA PHE A 12 8.657 -7.723 2.866 1.00 24.54 C ATOM 196 C PHE A 12 7.243 -7.152 2.905 1.00 41.14 C ATOM 197 O PHE A 12 6.870 -6.332 2.066 1.00 21.33 O ATOM 198 CB PHE A 12 9.267 -7.515 1.478 1.00 13.45 C ATOM 199 CG PHE A 12 10.270 -6.398 1.426 1.00 54.20 C ATOM 200 CD1 PHE A 12 11.333 -6.362 2.313 1.00 1.43 C ATOM 201 CD2 PHE A 12 10.148 -5.384 0.490 1.00 44.35 C ATOM 202 CE1 PHE A 12 12.258 -5.335 2.267 1.00 30.44 C ATOM 203 CE2 PHE A 12 11.070 -4.355 0.439 1.00 63.34 C ATOM 204 CZ PHE A 12 12.126 -4.330 1.329 1.00 33.44 C ATOM 0 H PHE A 12 8.569 -9.769 2.411 1.00 54.30 H new ATOM 0 HA PHE A 12 9.262 -7.196 3.604 1.00 24.54 H new ATOM 0 HB2 PHE A 12 9.748 -8.440 1.159 1.00 13.45 H new ATOM 0 HB3 PHE A 12 8.468 -7.309 0.766 1.00 13.45 H new ATOM 0 HD1 PHE A 12 11.441 -7.145 3.049 1.00 1.43 H new ATOM 0 HD2 PHE A 12 9.324 -5.397 -0.208 1.00 44.35 H new ATOM 0 HE1 PHE A 12 13.083 -5.319 2.964 1.00 30.44 H new ATOM 0 HE2 PHE A 12 10.965 -3.571 -0.296 1.00 63.34 H new ATOM 0 HZ PHE A 12 12.847 -3.527 1.291 1.00 33.44 H new ATOM 214 N GLY A 13 6.459 -7.592 3.885 1.00 45.23 N ATOM 215 CA GLY A 13 5.095 -7.115 4.014 1.00 1.34 C ATOM 216 C GLY A 13 5.027 -5.668 4.463 1.00 71.33 C ATOM 217 O GLY A 13 3.968 -5.043 4.409 1.00 13.25 O ATOM 0 H GLY A 13 6.745 -8.270 4.591 1.00 45.23 H new ATOM 0 HA2 GLY A 13 4.585 -7.220 3.057 1.00 1.34 H new ATOM 0 HA3 GLY A 13 4.561 -7.740 4.730 1.00 1.34 H new ATOM 221 N LYS A 14 6.159 -5.134 4.908 1.00 63.51 N ATOM 222 CA LYS A 14 6.225 -3.753 5.368 1.00 2.44 C ATOM 223 C LYS A 14 7.139 -2.923 4.472 1.00 70.32 C ATOM 224 O LYS A 14 6.960 -1.714 4.336 1.00 3.31 O ATOM 225 CB LYS A 14 6.725 -3.698 6.814 1.00 62.43 C ATOM 226 CG LYS A 14 7.919 -4.599 7.079 1.00 61.35 C ATOM 227 CD LYS A 14 8.930 -3.930 7.995 1.00 61.43 C ATOM 228 CE LYS A 14 8.332 -3.631 9.361 1.00 72.12 C ATOM 229 NZ LYS A 14 9.319 -2.985 10.269 1.00 23.33 N ATOM 0 H LYS A 14 7.044 -5.638 4.960 1.00 63.51 H new ATOM 0 HA LYS A 14 5.220 -3.333 5.321 1.00 2.44 H new ATOM 0 HB2 LYS A 14 6.995 -2.670 7.058 1.00 62.43 H new ATOM 0 HB3 LYS A 14 5.911 -3.981 7.482 1.00 62.43 H new ATOM 0 HG2 LYS A 14 7.579 -5.531 7.530 1.00 61.35 H new ATOM 0 HG3 LYS A 14 8.398 -4.857 6.134 1.00 61.35 H new ATOM 0 HD2 LYS A 14 9.800 -4.576 8.111 1.00 61.43 H new ATOM 0 HD3 LYS A 14 9.279 -3.004 7.539 1.00 61.43 H new ATOM 0 HE2 LYS A 14 7.466 -2.980 9.244 1.00 72.12 H new ATOM 0 HE3 LYS A 14 7.976 -4.557 9.812 1.00 72.12 H new ATOM 0 HZ1 LYS A 14 8.873 -2.797 11.190 1.00 23.33 H new ATOM 0 HZ2 LYS A 14 10.134 -3.617 10.402 1.00 23.33 H new ATOM 0 HZ3 LYS A 14 9.640 -2.089 9.851 1.00 23.33 H new ATOM 243 N GLY A 15 8.118 -3.583 3.860 1.00 2.11 N ATOM 244 CA GLY A 15 9.044 -2.890 2.983 1.00 22.51 C ATOM 245 C GLY A 15 8.336 -2.071 1.923 1.00 73.02 C ATOM 246 O GLY A 15 8.048 -0.893 2.128 1.00 1.42 O ATOM 0 H GLY A 15 8.286 -4.584 3.956 1.00 2.11 H new ATOM 0 HA2 GLY A 15 9.682 -2.236 3.577 1.00 22.51 H new ATOM 0 HA3 GLY A 15 9.696 -3.618 2.500 1.00 22.51 H new ATOM 250 N GLY A 16 8.055 -2.696 0.783 1.00 33.13 N ATOM 251 CA GLY A 16 7.380 -2.001 -0.297 1.00 73.11 C ATOM 252 C GLY A 16 8.292 -1.033 -1.023 1.00 43.21 C ATOM 253 O GLY A 16 8.064 0.177 -1.007 1.00 33.40 O ATOM 0 H GLY A 16 8.283 -3.671 0.589 1.00 33.13 H new ATOM 0 HA2 GLY A 16 6.991 -2.731 -1.007 1.00 73.11 H new ATOM 0 HA3 GLY A 16 6.524 -1.458 0.104 1.00 73.11 H new