USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 104 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 1 VAL N :NH3+ 168:sc= -1.94 (180deg=-2.35) 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 ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.360 0.003 0.264 1.00 15.34 N ATOM 2 CA VAL A 1 2.054 0.031 -1.017 1.00 54.05 C ATOM 3 C VAL A 1 3.037 -1.128 -1.135 1.00 4.31 C ATOM 4 O VAL A 1 3.004 -1.888 -2.102 1.00 33.22 O ATOM 5 CB VAL A 1 2.812 1.357 -1.216 1.00 65.52 C ATOM 6 CG1 VAL A 1 3.607 1.328 -2.513 1.00 72.11 C ATOM 7 CG2 VAL A 1 1.846 2.531 -1.199 1.00 51.12 C ATOM 0 H1 VAL A 1 0.855 0.901 0.405 1.00 15.34 H new ATOM 0 H2 VAL A 1 0.679 -0.783 0.273 1.00 15.34 H new ATOM 0 H3 VAL A 1 2.051 -0.129 1.030 1.00 15.34 H new ATOM 0 HA VAL A 1 1.293 -0.063 -1.792 1.00 54.05 H new ATOM 0 HB VAL A 1 3.513 1.482 -0.391 1.00 65.52 H new ATOM 0 HG11 VAL A 1 4.136 2.273 -2.637 1.00 72.11 H new ATOM 0 HG12 VAL A 1 4.327 0.511 -2.480 1.00 72.11 H new ATOM 0 HG13 VAL A 1 2.928 1.180 -3.353 1.00 72.11 H new ATOM 0 HG21 VAL A 1 2.399 3.459 -1.341 1.00 51.12 H new ATOM 0 HG22 VAL A 1 1.119 2.415 -2.003 1.00 51.12 H new ATOM 0 HG23 VAL A 1 1.327 2.561 -0.241 1.00 51.12 H new ATOM 17 N ALA A 2 3.913 -1.256 -0.143 1.00 72.23 N ATOM 18 CA ALA A 2 4.905 -2.324 -0.134 1.00 0.01 C ATOM 19 C ALA A 2 4.754 -3.203 1.103 1.00 1.32 C ATOM 20 O ALA A 2 4.587 -4.418 0.996 1.00 1.24 O ATOM 21 CB ALA A 2 6.309 -1.741 -0.201 1.00 53.34 C ATOM 0 H ALA A 2 3.955 -0.634 0.664 1.00 72.23 H new ATOM 0 HA ALA A 2 4.740 -2.947 -1.013 1.00 0.01 H new ATOM 0 HB1 ALA A 2 7.040 -2.550 -0.193 1.00 53.34 H new ATOM 0 HB2 ALA A 2 6.419 -1.161 -1.117 1.00 53.34 H new ATOM 0 HB3 ALA A 2 6.476 -1.094 0.660 1.00 53.34 H new ATOM 27 N ARG A 3 4.815 -2.581 2.276 1.00 12.31 N ATOM 28 CA ARG A 3 4.687 -3.307 3.534 1.00 72.24 C ATOM 29 C ARG A 3 3.501 -2.789 4.342 1.00 20.34 C ATOM 30 O ARG A 3 2.463 -3.444 4.430 1.00 1.12 O ATOM 31 CB ARG A 3 5.972 -3.180 4.354 1.00 52.12 C ATOM 32 CG ARG A 3 7.131 -3.991 3.799 1.00 63.00 C ATOM 33 CD ARG A 3 8.456 -3.268 3.984 1.00 1.23 C ATOM 34 NE ARG A 3 9.559 -4.197 4.218 1.00 13.41 N ATOM 35 CZ ARG A 3 10.171 -4.869 3.250 1.00 73.30 C ATOM 36 NH1 ARG A 3 9.790 -4.717 1.989 1.00 11.12 N ATOM 37 NH2 ARG A 3 11.166 -5.696 3.542 1.00 24.32 N ATOM 0 H ARG A 3 4.952 -1.576 2.381 1.00 12.31 H new ATOM 0 HA ARG A 3 4.515 -4.358 3.302 1.00 72.24 H new ATOM 0 HB2 ARG A 3 6.262 -2.130 4.398 1.00 52.12 H new ATOM 0 HB3 ARG A 3 5.773 -3.499 5.377 1.00 52.12 H new ATOM 0 HG2 ARG A 3 7.171 -4.959 4.298 1.00 63.00 H new ATOM 0 HG3 ARG A 3 6.966 -4.185 2.739 1.00 63.00 H new ATOM 0 HD2 ARG A 3 8.669 -2.669 3.099 1.00 1.23 H new ATOM 0 HD3 ARG A 3 8.378 -2.578 4.825 1.00 1.23 H new ATOM 0 HE ARG A 3 9.876 -4.337 5.177 1.00 13.41 H new ATOM 0 HH11 ARG A 3 9.025 -4.082 1.760 1.00 11.12 H new ATOM 0 HH12 ARG A 3 10.262 -5.235 1.248 1.00 11.12 H new ATOM 0 HH21 ARG A 3 11.462 -5.816 4.511 1.00 24.32 H new ATOM 0 HH22 ARG A 3 11.636 -6.212 2.798 1.00 24.32 H new ATOM 51 N GLY A 4 3.664 -1.609 4.932 1.00 12.14 N ATOM 52 CA GLY A 4 2.600 -1.023 5.727 1.00 74.53 C ATOM 53 C GLY A 4 2.110 0.294 5.159 1.00 2.12 C ATOM 54 O GLY A 4 1.235 0.939 5.737 1.00 44.41 O ATOM 0 H GLY A 4 4.514 -1.048 4.874 1.00 12.14 H new ATOM 0 HA2 GLY A 4 1.766 -1.723 5.785 1.00 74.53 H new ATOM 0 HA3 GLY A 4 2.956 -0.866 6.745 1.00 74.53 H new ATOM 58 N TRP A 5 2.676 0.695 4.027 1.00 70.14 N ATOM 59 CA TRP A 5 2.293 1.946 3.382 1.00 73.22 C ATOM 60 C TRP A 5 0.781 2.023 3.198 1.00 20.40 C ATOM 61 O TRP A 5 0.244 1.554 2.196 1.00 75.33 O ATOM 62 CB TRP A 5 2.991 2.080 2.028 1.00 50.33 C ATOM 63 CG TRP A 5 3.688 3.395 1.847 1.00 61.32 C ATOM 64 CD1 TRP A 5 4.829 3.626 1.133 1.00 22.20 C ATOM 65 CD2 TRP A 5 3.290 4.658 2.391 1.00 72.14 C ATOM 66 NE1 TRP A 5 5.164 4.957 1.200 1.00 24.34 N ATOM 67 CE2 TRP A 5 4.235 5.611 1.965 1.00 5.31 C ATOM 68 CE3 TRP A 5 2.226 5.077 3.193 1.00 34.25 C ATOM 69 CZ2 TRP A 5 4.147 6.955 2.318 1.00 44.43 C ATOM 70 CZ3 TRP A 5 2.140 6.411 3.543 1.00 52.02 C ATOM 71 CH2 TRP A 5 3.095 7.338 3.105 1.00 62.42 C ATOM 0 H TRP A 5 3.402 0.172 3.536 1.00 70.14 H new ATOM 0 HA TRP A 5 2.604 2.768 4.026 1.00 73.22 H new ATOM 0 HB2 TRP A 5 3.717 1.274 1.920 1.00 50.33 H new ATOM 0 HB3 TRP A 5 2.255 1.955 1.234 1.00 50.33 H new ATOM 0 HD1 TRP A 5 5.386 2.873 0.595 1.00 22.20 H new ATOM 0 HE1 TRP A 5 5.973 5.388 0.753 1.00 24.34 H new ATOM 0 HE3 TRP A 5 1.483 4.371 3.534 1.00 34.25 H new ATOM 0 HZ2 TRP A 5 4.883 7.670 1.982 1.00 44.43 H new ATOM 0 HZ3 TRP A 5 1.323 6.745 4.165 1.00 52.02 H new ATOM 0 HH2 TRP A 5 2.999 8.374 3.394 1.00 62.42 H new ATOM 82 N GLY A 6 0.100 2.617 4.173 1.00 52.41 N ATOM 83 CA GLY A 6 -1.344 2.744 4.098 1.00 1.44 C ATOM 84 C GLY A 6 -1.780 4.079 3.527 1.00 22.01 C ATOM 85 O GLY A 6 -2.119 4.176 2.348 1.00 71.24 O ATOM 0 H GLY A 6 0.522 3.012 5.013 1.00 52.41 H new ATOM 0 HA2 GLY A 6 -1.745 1.940 3.481 1.00 1.44 H new ATOM 0 HA3 GLY A 6 -1.769 2.623 5.095 1.00 1.44 H new ATOM 89 N ARG A 7 -1.773 5.110 4.365 1.00 4.41 N ATOM 90 CA ARG A 7 -2.173 6.445 3.937 1.00 11.33 C ATOM 91 C ARG A 7 -0.998 7.416 4.013 1.00 32.02 C ATOM 92 O ARG A 7 -0.372 7.730 3.001 1.00 41.31 O ATOM 93 CB ARG A 7 -3.327 6.956 4.802 1.00 52.22 C ATOM 94 CG ARG A 7 -4.688 6.433 4.372 1.00 30.11 C ATOM 95 CD ARG A 7 -5.816 7.176 5.070 1.00 54.44 C ATOM 96 NE ARG A 7 -6.578 8.009 4.143 1.00 74.12 N ATOM 97 CZ ARG A 7 -7.783 8.497 4.414 1.00 14.53 C ATOM 98 NH1 ARG A 7 -8.360 8.238 5.580 1.00 52.43 N ATOM 99 NH2 ARG A 7 -8.414 9.247 3.519 1.00 2.43 N ATOM 0 H ARG A 7 -1.495 5.047 5.344 1.00 4.41 H new ATOM 0 HA ARG A 7 -2.504 6.383 2.900 1.00 11.33 H new ATOM 0 HB2 ARG A 7 -3.148 6.669 5.838 1.00 52.22 H new ATOM 0 HB3 ARG A 7 -3.339 8.045 4.770 1.00 52.22 H new ATOM 0 HG2 ARG A 7 -4.795 6.538 3.292 1.00 30.11 H new ATOM 0 HG3 ARG A 7 -4.758 5.369 4.597 1.00 30.11 H new ATOM 0 HD2 ARG A 7 -6.484 6.458 5.545 1.00 54.44 H new ATOM 0 HD3 ARG A 7 -5.403 7.800 5.863 1.00 54.44 H new ATOM 0 HE ARG A 7 -6.162 8.228 3.238 1.00 74.12 H new ATOM 0 HH11 ARG A 7 -7.878 7.663 6.271 1.00 52.43 H new ATOM 0 HH12 ARG A 7 -9.286 8.614 5.786 1.00 52.43 H new ATOM 0 HH21 ARG A 7 -7.973 9.449 2.622 1.00 2.43 H new ATOM 0 HH22 ARG A 7 -9.339 9.621 3.729 1.00 2.43 H new ATOM 113 N LYS A 8 -0.705 7.888 5.220 1.00 43.31 N ATOM 114 CA LYS A 8 0.395 8.823 5.430 1.00 72.52 C ATOM 115 C LYS A 8 1.335 8.320 6.520 1.00 24.33 C ATOM 116 O LYS A 8 1.931 9.111 7.253 1.00 70.23 O ATOM 117 CB LYS A 8 -0.147 10.204 5.806 1.00 61.42 C ATOM 118 CG LYS A 8 -0.891 10.225 7.130 1.00 51.23 C ATOM 119 CD LYS A 8 -2.330 9.766 6.968 1.00 75.22 C ATOM 120 CE LYS A 8 -3.251 10.456 7.963 1.00 50.15 C ATOM 121 NZ LYS A 8 -4.650 9.955 7.864 1.00 41.24 N ATOM 0 H LYS A 8 -1.214 7.639 6.068 1.00 43.31 H new ATOM 0 HA LYS A 8 0.956 8.901 4.499 1.00 72.52 H new ATOM 0 HB2 LYS A 8 0.682 10.910 5.853 1.00 61.42 H new ATOM 0 HB3 LYS A 8 -0.815 10.550 5.018 1.00 61.42 H new ATOM 0 HG2 LYS A 8 -0.381 9.580 7.845 1.00 51.23 H new ATOM 0 HG3 LYS A 8 -0.874 11.234 7.542 1.00 51.23 H new ATOM 0 HD2 LYS A 8 -2.668 9.975 5.953 1.00 75.22 H new ATOM 0 HD3 LYS A 8 -2.386 8.686 7.107 1.00 75.22 H new ATOM 0 HE2 LYS A 8 -2.878 10.295 8.975 1.00 50.15 H new ATOM 0 HE3 LYS A 8 -3.237 11.531 7.785 1.00 50.15 H new ATOM 0 HZ1 LYS A 8 -5.246 10.450 8.558 1.00 41.24 H new ATOM 0 HZ2 LYS A 8 -5.015 10.131 6.906 1.00 41.24 H new ATOM 0 HZ3 LYS A 8 -4.668 8.934 8.059 1.00 41.24 H new ATOM 135 N CYS A 9 1.465 7.002 6.621 1.00 23.44 N ATOM 136 CA CYS A 9 2.335 6.394 7.622 1.00 33.55 C ATOM 137 C CYS A 9 3.400 5.524 6.962 1.00 53.32 C ATOM 138 O CYS A 9 3.325 4.295 6.969 1.00 41.44 O ATOM 139 CB CYS A 9 1.511 5.556 8.602 1.00 3.22 C ATOM 140 SG CYS A 9 0.644 6.528 9.857 1.00 64.05 S ATOM 0 H CYS A 9 0.979 6.334 6.022 1.00 23.44 H new ATOM 0 HA CYS A 9 2.834 7.195 8.168 1.00 33.55 H new ATOM 0 HB2 CYS A 9 0.781 4.973 8.040 1.00 3.22 H new ATOM 0 HB3 CYS A 9 2.171 4.845 9.100 1.00 3.22 H new ATOM 0 HG CYS A 9 -0.026 5.732 10.636 1.00 64.05 H new ATOM 146 N PRO A 10 4.415 6.176 6.375 1.00 20.43 N ATOM 147 CA PRO A 10 5.514 5.482 5.698 1.00 64.31 C ATOM 148 C PRO A 10 6.423 4.743 6.675 1.00 43.44 C ATOM 149 O PRO A 10 6.845 5.301 7.689 1.00 61.12 O ATOM 150 CB PRO A 10 6.278 6.615 5.009 1.00 4.31 C ATOM 151 CG PRO A 10 5.971 7.827 5.820 1.00 71.31 C ATOM 152 CD PRO A 10 4.568 7.639 6.329 1.00 43.43 C ATOM 0 HA PRO A 10 5.151 4.716 5.013 1.00 64.31 H new ATOM 0 HB2 PRO A 10 7.349 6.414 4.987 1.00 4.31 H new ATOM 0 HB3 PRO A 10 5.956 6.738 3.975 1.00 4.31 H new ATOM 0 HG2 PRO A 10 6.675 7.933 6.645 1.00 71.31 H new ATOM 0 HG3 PRO A 10 6.049 8.731 5.216 1.00 71.31 H new ATOM 0 HD2 PRO A 10 4.434 8.088 7.313 1.00 43.43 H new ATOM 0 HD3 PRO A 10 3.835 8.099 5.666 1.00 43.43 H new ATOM 160 N LEU A 11 6.722 3.487 6.363 1.00 11.02 N ATOM 161 CA LEU A 11 7.582 2.672 7.214 1.00 62.32 C ATOM 162 C LEU A 11 8.816 2.202 6.450 1.00 73.33 C ATOM 163 O LEU A 11 9.389 1.156 6.758 1.00 51.53 O ATOM 164 CB LEU A 11 6.809 1.465 7.748 1.00 55.01 C ATOM 165 CG LEU A 11 5.910 0.745 6.742 1.00 51.12 C ATOM 166 CD1 LEU A 11 5.681 -0.697 7.167 1.00 12.01 C ATOM 167 CD2 LEU A 11 4.584 1.476 6.593 1.00 54.24 C ATOM 0 H LEU A 11 6.382 3.011 5.528 1.00 11.02 H new ATOM 0 HA LEU A 11 7.908 3.287 8.053 1.00 62.32 H new ATOM 0 HB2 LEU A 11 7.526 0.746 8.144 1.00 55.01 H new ATOM 0 HB3 LEU A 11 6.193 1.795 8.585 1.00 55.01 H new ATOM 0 HG LEU A 11 6.411 0.742 5.774 1.00 51.12 H new ATOM 0 HD11 LEU A 11 5.039 -1.193 6.439 1.00 12.01 H new ATOM 0 HD12 LEU A 11 6.638 -1.217 7.221 1.00 12.01 H new ATOM 0 HD13 LEU A 11 5.202 -0.716 8.146 1.00 12.01 H new ATOM 0 HD21 LEU A 11 3.957 0.950 5.873 1.00 54.24 H new ATOM 0 HD22 LEU A 11 4.078 1.511 7.558 1.00 54.24 H new ATOM 0 HD23 LEU A 11 4.766 2.491 6.241 1.00 54.24 H new ATOM 179 N PHE A 12 9.221 2.982 5.453 1.00 73.31 N ATOM 180 CA PHE A 12 10.388 2.646 4.645 1.00 15.11 C ATOM 181 C PHE A 12 11.409 3.780 4.667 1.00 34.11 C ATOM 182 O PHE A 12 12.190 3.945 3.731 1.00 32.42 O ATOM 183 CB PHE A 12 9.968 2.350 3.204 1.00 43.13 C ATOM 184 CG PHE A 12 8.595 1.753 3.089 1.00 14.54 C ATOM 185 CD1 PHE A 12 8.427 0.441 2.678 1.00 10.11 C ATOM 186 CD2 PHE A 12 7.471 2.505 3.393 1.00 50.31 C ATOM 187 CE1 PHE A 12 7.164 -0.111 2.572 1.00 23.22 C ATOM 188 CE2 PHE A 12 6.206 1.958 3.289 1.00 10.33 C ATOM 189 CZ PHE A 12 6.052 0.649 2.877 1.00 23.13 C ATOM 0 H PHE A 12 8.759 3.851 5.185 1.00 73.31 H new ATOM 0 HA PHE A 12 10.851 1.756 5.071 1.00 15.11 H new ATOM 0 HB2 PHE A 12 10.003 3.274 2.627 1.00 43.13 H new ATOM 0 HB3 PHE A 12 10.691 1.667 2.757 1.00 43.13 H new ATOM 0 HD1 PHE A 12 9.293 -0.158 2.437 1.00 10.11 H new ATOM 0 HD2 PHE A 12 7.585 3.530 3.715 1.00 50.31 H new ATOM 0 HE1 PHE A 12 7.047 -1.136 2.251 1.00 23.22 H new ATOM 0 HE2 PHE A 12 5.338 2.554 3.530 1.00 10.33 H new ATOM 0 HZ PHE A 12 5.064 0.221 2.793 1.00 23.13 H new ATOM 199 N GLY A 13 11.395 4.560 5.744 1.00 52.12 N ATOM 200 CA GLY A 13 12.323 5.669 5.868 1.00 32.13 C ATOM 201 C GLY A 13 13.767 5.236 5.712 1.00 2.44 C ATOM 202 O GLY A 13 14.640 5.686 6.455 1.00 21.40 O ATOM 0 H GLY A 13 10.758 4.444 6.532 1.00 52.12 H new ATOM 0 HA2 GLY A 13 12.089 6.421 5.114 1.00 32.13 H new ATOM 0 HA3 GLY A 13 12.192 6.142 6.841 1.00 32.13 H new TER 206 GLY A 13