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= -1.95 (180deg=-2.31) 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 1.273 0.039 0.192 1.00 12.43 N ATOM 2 CA VAL A 1 1.980 0.038 -1.083 1.00 1.14 C ATOM 3 C VAL A 1 2.927 -1.152 -1.184 1.00 64.13 C ATOM 4 O VAL A 1 2.879 -1.916 -2.148 1.00 22.23 O ATOM 5 CB VAL A 1 2.783 1.338 -1.280 1.00 70.43 C ATOM 6 CG1 VAL A 1 3.589 1.277 -2.569 1.00 72.20 C ATOM 7 CG2 VAL A 1 1.854 2.542 -1.279 1.00 4.52 C ATOM 0 H1 VAL A 1 0.795 0.953 0.323 1.00 12.43 H new ATOM 0 H2 VAL A 1 0.568 -0.725 0.198 1.00 12.43 H new ATOM 0 H3 VAL A 1 1.952 -0.110 0.966 1.00 12.43 H new ATOM 0 HA VAL A 1 1.224 -0.035 -1.865 1.00 1.14 H new ATOM 0 HB VAL A 1 3.480 1.445 -0.449 1.00 70.43 H new ATOM 0 HG11 VAL A 1 4.150 2.204 -2.692 1.00 72.20 H new ATOM 0 HG12 VAL A 1 4.282 0.437 -2.526 1.00 72.20 H new ATOM 0 HG13 VAL A 1 2.914 1.147 -3.415 1.00 72.20 H new ATOM 0 HG21 VAL A 1 2.438 3.452 -1.419 1.00 4.52 H new ATOM 0 HG22 VAL A 1 1.132 2.445 -2.090 1.00 4.52 H new ATOM 0 HG23 VAL A 1 1.326 2.593 -0.327 1.00 4.52 H new ATOM 17 N ALA A 2 3.788 -1.303 -0.183 1.00 63.31 N ATOM 18 CA ALA A 2 4.746 -2.402 -0.158 1.00 74.23 C ATOM 19 C ALA A 2 4.554 -3.269 1.081 1.00 31.43 C ATOM 20 O ALA A 2 4.349 -4.479 0.979 1.00 55.14 O ATOM 21 CB ALA A 2 6.168 -1.864 -0.214 1.00 32.52 C ATOM 0 H ALA A 2 3.842 -0.678 0.621 1.00 63.31 H new ATOM 0 HA ALA A 2 4.571 -3.025 -1.035 1.00 74.23 H new ATOM 0 HB1 ALA A 2 6.873 -2.695 -0.195 1.00 32.52 H new ATOM 0 HB2 ALA A 2 6.305 -1.293 -1.133 1.00 32.52 H new ATOM 0 HB3 ALA A 2 6.346 -1.217 0.645 1.00 32.52 H new ATOM 27 N ARG A 3 4.623 -2.644 2.252 1.00 41.21 N ATOM 28 CA ARG A 3 4.459 -3.359 3.511 1.00 20.44 C ATOM 29 C ARG A 3 3.283 -2.799 4.306 1.00 73.33 C ATOM 30 O ARG A 3 2.223 -3.420 4.387 1.00 45.33 O ATOM 31 CB ARG A 3 5.739 -3.270 4.344 1.00 3.30 C ATOM 32 CG ARG A 3 6.860 -4.162 3.836 1.00 32.43 C ATOM 33 CD ARG A 3 8.208 -3.462 3.912 1.00 34.32 C ATOM 34 NE ARG A 3 9.298 -4.324 3.465 1.00 61.53 N ATOM 35 CZ ARG A 3 10.579 -4.078 3.714 1.00 24.22 C ATOM 36 NH1 ARG A 3 10.929 -3.001 4.404 1.00 33.44 N ATOM 37 NH2 ARG A 3 11.514 -4.910 3.273 1.00 23.24 N ATOM 0 H ARG A 3 4.792 -1.643 2.354 1.00 41.21 H new ATOM 0 HA ARG A 3 4.255 -4.405 3.281 1.00 20.44 H new ATOM 0 HB2 ARG A 3 6.085 -2.236 4.354 1.00 3.30 H new ATOM 0 HB3 ARG A 3 5.511 -3.540 5.375 1.00 3.30 H new ATOM 0 HG2 ARG A 3 6.892 -5.079 4.424 1.00 32.43 H new ATOM 0 HG3 ARG A 3 6.657 -4.452 2.805 1.00 32.43 H new ATOM 0 HD2 ARG A 3 8.184 -2.561 3.299 1.00 34.32 H new ATOM 0 HD3 ARG A 3 8.394 -3.145 4.938 1.00 34.32 H new ATOM 0 HE ARG A 3 9.063 -5.161 2.932 1.00 61.53 H new ATOM 0 HH11 ARG A 3 10.213 -2.359 4.745 1.00 33.44 H new ATOM 0 HH12 ARG A 3 11.914 -2.815 4.594 1.00 33.44 H new ATOM 0 HH21 ARG A 3 11.249 -5.740 2.742 1.00 23.24 H new ATOM 0 HH22 ARG A 3 12.498 -4.720 3.465 1.00 23.24 H new ATOM 51 N GLY A 4 3.478 -1.621 4.891 1.00 34.42 N ATOM 52 CA GLY A 4 2.425 -0.998 5.672 1.00 41.11 C ATOM 53 C GLY A 4 1.984 0.332 5.093 1.00 61.21 C ATOM 54 O GLY A 4 1.125 1.008 5.659 1.00 43.32 O ATOM 0 H GLY A 4 4.346 -1.087 4.838 1.00 34.42 H new ATOM 0 HA2 GLY A 4 1.569 -1.670 5.723 1.00 41.11 H new ATOM 0 HA3 GLY A 4 2.774 -0.848 6.694 1.00 41.11 H new ATOM 58 N TRP A 5 2.573 0.708 3.964 1.00 64.01 N ATOM 59 CA TRP A 5 2.237 1.967 3.309 1.00 1.11 C ATOM 60 C TRP A 5 0.731 2.092 3.110 1.00 74.42 C ATOM 61 O TRP A 5 0.188 1.635 2.104 1.00 2.14 O ATOM 62 CB TRP A 5 2.953 2.072 1.961 1.00 33.13 C ATOM 63 CG TRP A 5 3.694 3.362 1.781 1.00 53.20 C ATOM 64 CD1 TRP A 5 4.849 3.553 1.077 1.00 34.44 C ATOM 65 CD2 TRP A 5 3.331 4.640 2.315 1.00 43.34 C ATOM 66 NE1 TRP A 5 5.226 4.872 1.142 1.00 50.34 N ATOM 67 CE2 TRP A 5 4.311 5.561 1.894 1.00 63.51 C ATOM 68 CE3 TRP A 5 2.273 5.098 3.105 1.00 64.50 C ATOM 69 CZ2 TRP A 5 4.263 6.909 2.239 1.00 23.50 C ATOM 70 CZ3 TRP A 5 2.227 6.436 3.447 1.00 63.41 C ATOM 71 CH2 TRP A 5 3.216 7.329 3.014 1.00 65.42 C ATOM 0 H TRP A 5 3.286 0.159 3.483 1.00 64.01 H new ATOM 0 HA TRP A 5 2.568 2.782 3.952 1.00 1.11 H new ATOM 0 HB2 TRP A 5 3.653 1.242 1.864 1.00 33.13 H new ATOM 0 HB3 TRP A 5 2.221 1.967 1.160 1.00 33.13 H new ATOM 0 HD1 TRP A 5 5.387 2.780 0.547 1.00 34.44 H new ATOM 0 HE1 TRP A 5 6.054 5.274 0.702 1.00 50.34 H new ATOM 0 HE3 TRP A 5 1.505 4.418 3.442 1.00 64.50 H new ATOM 0 HZ2 TRP A 5 5.025 7.599 1.907 1.00 23.50 H new ATOM 0 HZ3 TRP A 5 1.415 6.800 4.059 1.00 63.41 H new ATOM 0 HH2 TRP A 5 3.151 8.369 3.297 1.00 65.42 H new ATOM 82 N GLY A 6 0.059 2.713 4.075 1.00 44.33 N ATOM 83 CA GLY A 6 -1.379 2.886 3.985 1.00 3.41 C ATOM 84 C GLY A 6 -1.766 4.232 3.403 1.00 24.44 C ATOM 85 O GLY A 6 -2.090 4.334 2.220 1.00 31.42 O ATOM 0 H GLY A 6 0.485 3.099 4.917 1.00 44.33 H new ATOM 0 HA2 GLY A 6 -1.799 2.092 3.368 1.00 3.41 H new ATOM 0 HA3 GLY A 6 -1.817 2.783 4.978 1.00 3.41 H new ATOM 89 N ARG A 7 -1.733 5.266 4.237 1.00 51.32 N ATOM 90 CA ARG A 7 -2.086 6.611 3.799 1.00 51.30 C ATOM 91 C ARG A 7 -0.881 7.544 3.882 1.00 71.23 C ATOM 92 O ARG A 7 -0.235 7.832 2.874 1.00 11.52 O ATOM 93 CB ARG A 7 -3.231 7.164 4.650 1.00 72.42 C ATOM 94 CG ARG A 7 -4.597 7.021 3.999 1.00 73.10 C ATOM 95 CD ARG A 7 -5.669 7.759 4.786 1.00 51.03 C ATOM 96 NE ARG A 7 -6.875 6.953 4.957 1.00 1.21 N ATOM 97 CZ ARG A 7 -8.051 7.457 5.316 1.00 64.22 C ATOM 98 NH1 ARG A 7 -8.178 8.757 5.539 1.00 0.44 N ATOM 99 NH2 ARG A 7 -9.102 6.659 5.451 1.00 72.11 N ATOM 0 H ARG A 7 -1.466 5.198 5.219 1.00 51.32 H new ATOM 0 HA ARG A 7 -2.409 6.554 2.760 1.00 51.30 H new ATOM 0 HB2 ARG A 7 -3.240 6.649 5.611 1.00 72.42 H new ATOM 0 HB3 ARG A 7 -3.044 8.218 4.855 1.00 72.42 H new ATOM 0 HG2 ARG A 7 -4.559 7.410 2.981 1.00 73.10 H new ATOM 0 HG3 ARG A 7 -4.859 5.965 3.927 1.00 73.10 H new ATOM 0 HD2 ARG A 7 -5.275 8.034 5.764 1.00 51.03 H new ATOM 0 HD3 ARG A 7 -5.922 8.686 4.272 1.00 51.03 H new ATOM 0 HE ARG A 7 -6.811 5.948 4.792 1.00 1.21 H new ATOM 0 HH11 ARG A 7 -7.372 9.373 5.435 1.00 0.44 H new ATOM 0 HH12 ARG A 7 -9.082 9.141 5.814 1.00 0.44 H new ATOM 0 HH21 ARG A 7 -9.008 5.658 5.279 1.00 72.11 H new ATOM 0 HH22 ARG A 7 -10.004 7.046 5.727 1.00 72.11 H new ATOM 113 N LYS A 8 -0.584 8.013 5.089 1.00 32.40 N ATOM 114 CA LYS A 8 0.543 8.912 5.305 1.00 30.12 C ATOM 115 C LYS A 8 1.456 8.384 6.407 1.00 2.43 C ATOM 116 O LYS A 8 2.070 9.160 7.142 1.00 71.43 O ATOM 117 CB LYS A 8 0.043 10.312 5.669 1.00 33.42 C ATOM 118 CG LYS A 8 -0.713 10.364 6.986 1.00 41.22 C ATOM 119 CD LYS A 8 -2.165 9.951 6.812 1.00 22.04 C ATOM 120 CE LYS A 8 -3.072 10.675 7.796 1.00 44.14 C ATOM 121 NZ LYS A 8 -4.510 10.391 7.536 1.00 12.01 N ATOM 0 H LYS A 8 -1.109 7.785 5.933 1.00 32.40 H new ATOM 0 HA LYS A 8 1.115 8.967 4.379 1.00 30.12 H new ATOM 0 HB2 LYS A 8 0.894 10.991 5.721 1.00 33.42 H new ATOM 0 HB3 LYS A 8 -0.606 10.676 4.872 1.00 33.42 H new ATOM 0 HG2 LYS A 8 -0.231 9.707 7.710 1.00 41.22 H new ATOM 0 HG3 LYS A 8 -0.667 11.374 7.393 1.00 41.22 H new ATOM 0 HD2 LYS A 8 -2.486 10.167 5.793 1.00 22.04 H new ATOM 0 HD3 LYS A 8 -2.258 8.874 6.954 1.00 22.04 H new ATOM 0 HE2 LYS A 8 -2.820 10.373 8.812 1.00 44.14 H new ATOM 0 HE3 LYS A 8 -2.896 11.749 7.730 1.00 44.14 H new ATOM 0 HZ1 LYS A 8 -5.095 10.902 8.227 1.00 12.01 H new ATOM 0 HZ2 LYS A 8 -4.757 10.703 6.575 1.00 12.01 H new ATOM 0 HZ3 LYS A 8 -4.684 9.369 7.624 1.00 12.01 H new ATOM 135 N CYS A 9 1.542 7.063 6.516 1.00 43.41 N ATOM 136 CA CYS A 9 2.382 6.433 7.528 1.00 32.44 C ATOM 137 C CYS A 9 3.425 5.526 6.882 1.00 12.54 C ATOM 138 O CYS A 9 3.311 4.301 6.894 1.00 34.41 O ATOM 139 CB CYS A 9 1.522 5.627 8.504 1.00 64.13 C ATOM 140 SG CYS A 9 0.973 6.562 9.950 1.00 4.43 S ATOM 0 H CYS A 9 1.041 6.408 5.916 1.00 43.41 H new ATOM 0 HA CYS A 9 2.901 7.220 8.076 1.00 32.44 H new ATOM 0 HB2 CYS A 9 0.647 5.250 7.975 1.00 64.13 H new ATOM 0 HB3 CYS A 9 2.089 4.759 8.840 1.00 64.13 H new ATOM 0 HG CYS A 9 0.251 5.796 10.714 1.00 4.43 H new ATOM 146 N PRO A 10 4.466 6.142 6.303 1.00 62.10 N ATOM 147 CA PRO A 10 5.549 5.410 5.640 1.00 63.23 C ATOM 148 C PRO A 10 6.424 4.648 6.629 1.00 64.51 C ATOM 149 O PRO A 10 6.854 5.196 7.644 1.00 3.44 O ATOM 150 CB PRO A 10 6.356 6.515 4.953 1.00 20.14 C ATOM 151 CG PRO A 10 6.080 7.739 5.755 1.00 14.54 C ATOM 152 CD PRO A 10 4.667 7.600 6.251 1.00 31.31 C ATOM 0 HA PRO A 10 5.169 4.652 4.955 1.00 63.23 H new ATOM 0 HB2 PRO A 10 7.420 6.280 4.943 1.00 20.14 H new ATOM 0 HB3 PRO A 10 6.048 6.644 3.915 1.00 20.14 H new ATOM 0 HG2 PRO A 10 6.779 7.826 6.587 1.00 14.54 H new ATOM 0 HG3 PRO A 10 6.194 8.637 5.148 1.00 14.54 H new ATOM 0 HD2 PRO A 10 4.538 8.059 7.231 1.00 31.31 H new ATOM 0 HD3 PRO A 10 3.956 8.080 5.579 1.00 31.31 H new ATOM 160 N LEU A 11 6.685 3.381 6.327 1.00 62.45 N ATOM 161 CA LEU A 11 7.510 2.542 7.189 1.00 3.34 C ATOM 162 C LEU A 11 8.735 2.029 6.440 1.00 65.13 C ATOM 163 O LEU A 11 9.272 0.967 6.758 1.00 14.34 O ATOM 164 CB LEU A 11 6.693 1.364 7.722 1.00 60.24 C ATOM 165 CG LEU A 11 5.781 0.668 6.710 1.00 3.22 C ATOM 166 CD1 LEU A 11 5.502 -0.764 7.140 1.00 52.40 C ATOM 167 CD2 LEU A 11 4.481 1.441 6.545 1.00 71.14 C ATOM 0 H LEU A 11 6.337 2.912 5.491 1.00 62.45 H new ATOM 0 HA LEU A 11 7.849 3.150 8.028 1.00 3.34 H new ATOM 0 HB2 LEU A 11 7.382 0.624 8.129 1.00 60.24 H new ATOM 0 HB3 LEU A 11 6.080 1.718 8.551 1.00 60.24 H new ATOM 0 HG LEU A 11 6.290 0.643 5.747 1.00 3.22 H new ATOM 0 HD11 LEU A 11 4.852 -1.243 6.408 1.00 52.40 H new ATOM 0 HD12 LEU A 11 6.441 -1.314 7.206 1.00 52.40 H new ATOM 0 HD13 LEU A 11 5.013 -0.763 8.114 1.00 52.40 H new ATOM 0 HD21 LEU A 11 3.844 0.932 5.822 1.00 71.14 H new ATOM 0 HD22 LEU A 11 3.967 1.497 7.505 1.00 71.14 H new ATOM 0 HD23 LEU A 11 4.699 2.448 6.191 1.00 71.14 H new ATOM 179 N PHE A 12 9.175 2.790 5.443 1.00 10.32 N ATOM 180 CA PHE A 12 10.338 2.413 4.649 1.00 41.15 C ATOM 181 C PHE A 12 11.395 3.514 4.675 1.00 73.33 C ATOM 182 O PHE A 12 12.190 3.648 3.746 1.00 54.55 O ATOM 183 CB PHE A 12 9.923 2.123 3.205 1.00 64.14 C ATOM 184 CG PHE A 12 8.532 1.570 3.080 1.00 43.41 C ATOM 185 CD1 PHE A 12 8.326 0.262 2.674 1.00 61.13 C ATOM 186 CD2 PHE A 12 7.431 2.360 3.369 1.00 73.24 C ATOM 187 CE1 PHE A 12 7.047 -0.250 2.558 1.00 3.23 C ATOM 188 CE2 PHE A 12 6.150 1.853 3.255 1.00 13.44 C ATOM 189 CZ PHE A 12 5.958 0.548 2.849 1.00 73.54 C ATOM 0 H PHE A 12 8.743 3.672 5.166 1.00 10.32 H new ATOM 0 HA PHE A 12 10.768 1.511 5.085 1.00 41.15 H new ATOM 0 HB2 PHE A 12 9.993 3.042 2.624 1.00 64.14 H new ATOM 0 HB3 PHE A 12 10.627 1.415 2.768 1.00 64.14 H new ATOM 0 HD1 PHE A 12 9.175 -0.366 2.445 1.00 61.13 H new ATOM 0 HD2 PHE A 12 7.575 3.382 3.687 1.00 73.24 H new ATOM 0 HE1 PHE A 12 6.900 -1.272 2.241 1.00 3.23 H new ATOM 0 HE2 PHE A 12 5.299 2.478 3.484 1.00 13.44 H new ATOM 0 HZ PHE A 12 4.958 0.151 2.759 1.00 73.54 H new ATOM 199 N GLY A 13 11.396 4.300 5.747 1.00 31.43 N ATOM 200 CA GLY A 13 12.358 5.379 5.875 1.00 33.32 C ATOM 201 C GLY A 13 13.784 4.876 5.971 1.00 23.41 C ATOM 202 O GLY A 13 14.694 5.451 5.374 1.00 10.55 O ATOM 0 H GLY A 13 10.748 4.209 6.529 1.00 31.43 H new ATOM 0 HA2 GLY A 13 12.268 6.045 5.017 1.00 33.32 H new ATOM 0 HA3 GLY A 13 12.123 5.968 6.762 1.00 33.32 H new TER 206 GLY A 13