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+ 169:sc= -1.96 (180deg=-2.36) 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 1.094 -0.046 0.365 1.00 61.31 N ATOM 2 CA VAL A 1 1.744 -0.037 -0.940 1.00 63.31 C ATOM 3 C VAL A 1 2.709 -1.209 -1.081 1.00 44.03 C ATOM 4 O VAL A 1 2.634 -1.976 -2.040 1.00 71.34 O ATOM 5 CB VAL A 1 2.512 1.277 -1.176 1.00 10.15 C ATOM 6 CG1 VAL A 1 3.261 1.229 -2.498 1.00 61.54 C ATOM 7 CG2 VAL A 1 1.561 2.464 -1.135 1.00 71.42 C ATOM 0 H1 VAL A 1 0.590 0.852 0.508 1.00 61.31 H new ATOM 0 H2 VAL A 1 0.417 -0.834 0.410 1.00 61.31 H new ATOM 0 H3 VAL A 1 1.811 -0.163 1.109 1.00 61.31 H new ATOM 0 HA VAL A 1 0.955 -0.127 -1.687 1.00 63.31 H new ATOM 0 HB VAL A 1 3.243 1.398 -0.377 1.00 10.15 H new ATOM 0 HG11 VAL A 1 3.797 2.166 -2.647 1.00 61.54 H new ATOM 0 HG12 VAL A 1 3.972 0.403 -2.484 1.00 61.54 H new ATOM 0 HG13 VAL A 1 2.552 1.084 -3.313 1.00 61.54 H new ATOM 0 HG21 VAL A 1 2.120 3.384 -1.304 1.00 71.42 H new ATOM 0 HG22 VAL A 1 0.805 2.351 -1.912 1.00 71.42 H new ATOM 0 HG23 VAL A 1 1.076 2.508 -0.160 1.00 71.42 H new ATOM 17 N ALA A 2 3.616 -1.341 -0.119 1.00 2.13 N ATOM 18 CA ALA A 2 4.595 -2.421 -0.134 1.00 40.21 C ATOM 19 C ALA A 2 4.475 -3.289 1.114 1.00 11.51 C ATOM 20 O ALA A 2 4.288 -4.502 1.022 1.00 4.04 O ATOM 21 CB ALA A 2 6.003 -1.856 -0.253 1.00 14.42 C ATOM 0 H ALA A 2 3.693 -0.713 0.681 1.00 2.13 H new ATOM 0 HA ALA A 2 4.393 -3.049 -1.002 1.00 40.21 H new ATOM 0 HB1 ALA A 2 6.724 -2.674 -0.263 1.00 14.42 H new ATOM 0 HB2 ALA A 2 6.089 -1.285 -1.178 1.00 14.42 H new ATOM 0 HB3 ALA A 2 6.206 -1.204 0.596 1.00 14.42 H new ATOM 27 N ARG A 3 4.584 -2.659 2.279 1.00 34.05 N ATOM 28 CA ARG A 3 4.489 -3.375 3.546 1.00 0.41 C ATOM 29 C ARG A 3 3.338 -2.835 4.391 1.00 64.12 C ATOM 30 O ARG A 3 2.296 -3.476 4.520 1.00 3.24 O ATOM 31 CB ARG A 3 5.803 -3.259 4.321 1.00 12.32 C ATOM 32 CG ARG A 3 6.933 -4.087 3.732 1.00 73.11 C ATOM 33 CD ARG A 3 8.248 -3.324 3.745 1.00 61.14 C ATOM 34 NE ARG A 3 9.383 -4.195 4.040 1.00 50.35 N ATOM 35 CZ ARG A 3 10.648 -3.791 4.001 1.00 20.43 C ATOM 36 NH1 ARG A 3 10.938 -2.538 3.683 1.00 42.53 N ATOM 37 NH2 ARG A 3 11.626 -4.643 4.283 1.00 50.04 N ATOM 0 H ARG A 3 4.738 -1.655 2.372 1.00 34.05 H new ATOM 0 HA ARG A 3 4.295 -4.425 3.328 1.00 0.41 H new ATOM 0 HB2 ARG A 3 6.107 -2.213 4.349 1.00 12.32 H new ATOM 0 HB3 ARG A 3 5.635 -3.570 5.352 1.00 12.32 H new ATOM 0 HG2 ARG A 3 7.042 -5.011 4.299 1.00 73.11 H new ATOM 0 HG3 ARG A 3 6.684 -4.368 2.709 1.00 73.11 H new ATOM 0 HD2 ARG A 3 8.400 -2.846 2.777 1.00 61.14 H new ATOM 0 HD3 ARG A 3 8.198 -2.529 4.489 1.00 61.14 H new ATOM 0 HE ARG A 3 9.194 -5.166 4.289 1.00 50.35 H new ATOM 0 HH11 ARG A 3 10.189 -1.880 3.467 1.00 42.53 H new ATOM 0 HH12 ARG A 3 11.910 -2.231 3.654 1.00 42.53 H new ATOM 0 HH21 ARG A 3 11.406 -5.608 4.530 1.00 50.04 H new ATOM 0 HH22 ARG A 3 12.597 -4.333 4.253 1.00 50.04 H new ATOM 51 N GLY A 4 3.536 -1.652 4.964 1.00 0.23 N ATOM 52 CA GLY A 4 2.507 -1.046 5.790 1.00 63.43 C ATOM 53 C GLY A 4 2.016 0.273 5.229 1.00 53.14 C ATOM 54 O GLY A 4 1.170 0.935 5.831 1.00 24.20 O ATOM 0 H GLY A 4 4.390 -1.102 4.871 1.00 0.23 H new ATOM 0 HA2 GLY A 4 1.666 -1.734 5.881 1.00 63.43 H new ATOM 0 HA3 GLY A 4 2.899 -0.887 6.795 1.00 63.43 H new ATOM 58 N TRP A 5 2.547 0.657 4.074 1.00 51.33 N ATOM 59 CA TRP A 5 2.158 1.908 3.432 1.00 11.23 C ATOM 60 C TRP A 5 0.642 2.004 3.300 1.00 30.31 C ATOM 61 O TRP A 5 0.064 1.534 2.321 1.00 41.44 O ATOM 62 CB TRP A 5 2.811 2.023 2.054 1.00 73.02 C ATOM 63 CG TRP A 5 3.518 3.326 1.838 1.00 4.54 C ATOM 64 CD1 TRP A 5 4.637 3.537 1.084 1.00 71.24 C ATOM 65 CD2 TRP A 5 3.156 4.599 2.386 1.00 60.15 C ATOM 66 NE1 TRP A 5 4.992 4.864 1.129 1.00 72.54 N ATOM 67 CE2 TRP A 5 4.099 5.536 1.920 1.00 53.41 C ATOM 68 CE3 TRP A 5 2.126 5.038 3.222 1.00 40.14 C ATOM 69 CZ2 TRP A 5 4.041 6.884 2.265 1.00 53.14 C ATOM 70 CZ3 TRP A 5 2.070 6.376 3.563 1.00 30.00 C ATOM 71 CH2 TRP A 5 3.022 7.286 3.085 1.00 53.44 C ATOM 0 H TRP A 5 3.248 0.121 3.563 1.00 51.33 H new ATOM 0 HA TRP A 5 2.502 2.731 4.059 1.00 11.23 H new ATOM 0 HB2 TRP A 5 3.522 1.207 1.928 1.00 73.02 H new ATOM 0 HB3 TRP A 5 2.047 1.901 1.287 1.00 73.02 H new ATOM 0 HD1 TRP A 5 5.165 2.773 0.533 1.00 71.24 H new ATOM 0 HE1 TRP A 5 5.791 5.281 0.651 1.00 72.54 H new ATOM 0 HE3 TRP A 5 1.387 4.344 3.595 1.00 40.14 H new ATOM 0 HZ2 TRP A 5 4.774 7.587 1.898 1.00 53.14 H new ATOM 0 HZ3 TRP A 5 1.279 6.726 4.209 1.00 30.00 H new ATOM 0 HH2 TRP A 5 2.950 8.325 3.369 1.00 53.44 H new ATOM 82 N GLY A 6 0.003 2.615 4.293 1.00 73.01 N ATOM 83 CA GLY A 6 -1.441 2.761 4.267 1.00 30.41 C ATOM 84 C GLY A 6 -1.879 4.097 3.701 1.00 60.43 C ATOM 85 O GLY A 6 -2.259 4.189 2.533 1.00 23.02 O ATOM 0 H GLY A 6 0.459 3.011 5.115 1.00 73.01 H new ATOM 0 HA2 GLY A 6 -1.873 1.958 3.670 1.00 30.41 H new ATOM 0 HA3 GLY A 6 -1.832 2.653 5.279 1.00 30.41 H new ATOM 89 N ARG A 7 -1.828 5.134 4.529 1.00 1.34 N ATOM 90 CA ARG A 7 -2.225 6.471 4.105 1.00 14.21 C ATOM 91 C ARG A 7 -1.036 7.427 4.133 1.00 20.32 C ATOM 92 O ARG A 7 -0.441 7.725 3.098 1.00 42.34 O ATOM 93 CB ARG A 7 -3.342 7.004 5.004 1.00 34.15 C ATOM 94 CG ARG A 7 -4.738 6.731 4.469 1.00 73.44 C ATOM 95 CD ARG A 7 -5.178 7.805 3.486 1.00 62.43 C ATOM 96 NE ARG A 7 -6.379 8.501 3.937 1.00 12.33 N ATOM 97 CZ ARG A 7 -7.606 8.008 3.811 1.00 51.14 C ATOM 98 NH1 ARG A 7 -7.793 6.822 3.249 1.00 25.52 N ATOM 99 NH2 ARG A 7 -8.650 8.702 4.246 1.00 3.23 N ATOM 0 H ARG A 7 -1.515 5.074 5.498 1.00 1.34 H new ATOM 0 HA ARG A 7 -2.592 6.405 3.081 1.00 14.21 H new ATOM 0 HB2 ARG A 7 -3.247 6.554 5.992 1.00 34.15 H new ATOM 0 HB3 ARG A 7 -3.214 8.079 5.129 1.00 34.15 H new ATOM 0 HG2 ARG A 7 -4.757 5.758 3.979 1.00 73.44 H new ATOM 0 HG3 ARG A 7 -5.444 6.684 5.298 1.00 73.44 H new ATOM 0 HD2 ARG A 7 -4.371 8.525 3.351 1.00 62.43 H new ATOM 0 HD3 ARG A 7 -5.366 7.351 2.513 1.00 62.43 H new ATOM 0 HE ARG A 7 -6.270 9.417 4.373 1.00 12.33 H new ATOM 0 HH11 ARG A 7 -6.994 6.286 2.912 1.00 25.52 H new ATOM 0 HH12 ARG A 7 -8.736 6.446 3.154 1.00 25.52 H new ATOM 0 HH21 ARG A 7 -8.511 9.616 4.678 1.00 3.23 H new ATOM 0 HH22 ARG A 7 -9.592 8.322 4.148 1.00 3.23 H new ATOM 113 N LYS A 8 -0.695 7.904 5.326 1.00 71.25 N ATOM 114 CA LYS A 8 0.423 8.825 5.490 1.00 22.24 C ATOM 115 C LYS A 8 1.394 8.317 6.552 1.00 42.24 C ATOM 116 O LYS A 8 2.025 9.106 7.257 1.00 61.50 O ATOM 117 CB LYS A 8 -0.087 10.216 5.874 1.00 32.53 C ATOM 118 CG LYS A 8 -0.785 10.257 7.223 1.00 62.41 C ATOM 119 CD LYS A 8 -2.235 9.816 7.114 1.00 22.43 C ATOM 120 CE LYS A 8 -3.111 10.525 8.135 1.00 31.45 C ATOM 121 NZ LYS A 8 -2.798 10.097 9.527 1.00 2.22 N ATOM 0 H LYS A 8 -1.177 7.668 6.193 1.00 71.25 H new ATOM 0 HA LYS A 8 0.952 8.889 4.539 1.00 22.24 H new ATOM 0 HB2 LYS A 8 0.753 10.911 5.888 1.00 32.53 H new ATOM 0 HB3 LYS A 8 -0.777 10.565 5.106 1.00 32.53 H new ATOM 0 HG2 LYS A 8 -0.259 9.611 7.926 1.00 62.41 H new ATOM 0 HG3 LYS A 8 -0.741 11.269 7.626 1.00 62.41 H new ATOM 0 HD2 LYS A 8 -2.605 10.023 6.110 1.00 22.43 H new ATOM 0 HD3 LYS A 8 -2.301 8.738 7.262 1.00 22.43 H new ATOM 0 HE2 LYS A 8 -2.972 11.603 8.047 1.00 31.45 H new ATOM 0 HE3 LYS A 8 -4.159 10.320 7.919 1.00 31.45 H new ATOM 0 HZ1 LYS A 8 -3.416 10.603 10.193 1.00 2.22 H new ATOM 0 HZ2 LYS A 8 -2.954 9.073 9.619 1.00 2.22 H new ATOM 0 HZ3 LYS A 8 -1.804 10.316 9.742 1.00 2.22 H new ATOM 135 N CYS A 9 1.510 6.998 6.658 1.00 0.34 N ATOM 136 CA CYS A 9 2.405 6.386 7.634 1.00 64.14 C ATOM 137 C CYS A 9 3.436 5.498 6.943 1.00 34.03 C ATOM 138 O CYS A 9 3.345 4.270 6.962 1.00 5.32 O ATOM 139 CB CYS A 9 1.605 5.566 8.647 1.00 4.42 C ATOM 140 SG CYS A 9 0.349 6.515 9.536 1.00 13.11 S ATOM 0 H CYS A 9 0.996 6.332 6.081 1.00 0.34 H new ATOM 0 HA CYS A 9 2.931 7.183 8.158 1.00 64.14 H new ATOM 0 HB2 CYS A 9 1.121 4.739 8.128 1.00 4.42 H new ATOM 0 HB3 CYS A 9 2.294 5.129 9.370 1.00 4.42 H new ATOM 0 HG CYS A 9 -0.276 5.735 10.368 1.00 13.11 H new ATOM 146 N PRO A 10 4.438 6.132 6.317 1.00 24.50 N ATOM 147 CA PRO A 10 5.505 5.418 5.607 1.00 14.55 C ATOM 148 C PRO A 10 6.437 4.675 6.558 1.00 42.40 C ATOM 149 O PRO A 10 6.901 5.235 7.552 1.00 23.14 O ATOM 150 CB PRO A 10 6.259 6.537 4.884 1.00 32.10 C ATOM 151 CG PRO A 10 5.995 7.758 5.696 1.00 41.15 C ATOM 152 CD PRO A 10 4.609 7.593 6.254 1.00 73.21 C ATOM 0 HA PRO A 10 5.110 4.652 4.940 1.00 14.55 H new ATOM 0 HB2 PRO A 10 7.326 6.323 4.827 1.00 32.10 H new ATOM 0 HB3 PRO A 10 5.903 6.657 3.861 1.00 32.10 H new ATOM 0 HG2 PRO A 10 6.728 7.860 6.496 1.00 41.15 H new ATOM 0 HG3 PRO A 10 6.064 8.657 5.083 1.00 41.15 H new ATOM 0 HD2 PRO A 10 4.515 8.051 7.238 1.00 73.21 H new ATOM 0 HD3 PRO A 10 3.860 8.058 5.613 1.00 73.21 H new ATOM 160 N LEU A 11 6.708 3.413 6.246 1.00 23.25 N ATOM 161 CA LEU A 11 7.587 2.593 7.073 1.00 32.52 C ATOM 162 C LEU A 11 8.787 2.100 6.270 1.00 13.24 C ATOM 163 O LEU A 11 9.356 1.050 6.567 1.00 63.44 O ATOM 164 CB LEU A 11 6.816 1.400 7.644 1.00 45.45 C ATOM 165 CG LEU A 11 5.874 0.685 6.675 1.00 32.01 C ATOM 166 CD1 LEU A 11 5.640 -0.750 7.120 1.00 23.40 C ATOM 167 CD2 LEU A 11 4.553 1.433 6.566 1.00 42.01 C ATOM 0 H LEU A 11 6.332 2.935 5.427 1.00 23.25 H new ATOM 0 HA LEU A 11 7.952 3.210 7.895 1.00 32.52 H new ATOM 0 HB2 LEU A 11 7.536 0.674 8.021 1.00 45.45 H new ATOM 0 HB3 LEU A 11 6.233 1.745 8.498 1.00 45.45 H new ATOM 0 HG LEU A 11 6.341 0.667 5.690 1.00 32.01 H new ATOM 0 HD11 LEU A 11 4.967 -1.243 6.419 1.00 23.40 H new ATOM 0 HD12 LEU A 11 6.591 -1.282 7.146 1.00 23.40 H new ATOM 0 HD13 LEU A 11 5.194 -0.754 8.115 1.00 23.40 H new ATOM 0 HD21 LEU A 11 3.895 0.910 5.872 1.00 42.01 H new ATOM 0 HD22 LEU A 11 4.081 1.482 7.547 1.00 42.01 H new ATOM 0 HD23 LEU A 11 4.736 2.443 6.201 1.00 42.01 H new ATOM 179 N PHE A 12 9.167 2.867 5.254 1.00 1.21 N ATOM 180 CA PHE A 12 10.301 2.510 4.409 1.00 35.20 C ATOM 181 C PHE A 12 11.337 3.630 4.386 1.00 34.14 C ATOM 182 O PHE A 12 12.097 3.768 3.429 1.00 13.10 O ATOM 183 CB PHE A 12 9.827 2.209 2.985 1.00 25.44 C ATOM 184 CG PHE A 12 8.443 1.629 2.924 1.00 41.32 C ATOM 185 CD1 PHE A 12 7.340 2.398 3.260 1.00 25.11 C ATOM 186 CD2 PHE A 12 8.244 0.316 2.530 1.00 64.21 C ATOM 187 CE1 PHE A 12 6.065 1.868 3.204 1.00 1.11 C ATOM 188 CE2 PHE A 12 6.971 -0.219 2.472 1.00 65.34 C ATOM 189 CZ PHE A 12 5.881 0.557 2.810 1.00 14.33 C ATOM 0 H PHE A 12 8.707 3.740 4.996 1.00 1.21 H new ATOM 0 HA PHE A 12 10.767 1.617 4.827 1.00 35.20 H new ATOM 0 HB2 PHE A 12 9.853 3.128 2.400 1.00 25.44 H new ATOM 0 HB3 PHE A 12 10.525 1.514 2.518 1.00 25.44 H new ATOM 0 HD1 PHE A 12 7.479 3.423 3.569 1.00 25.11 H new ATOM 0 HD2 PHE A 12 9.093 -0.297 2.265 1.00 64.21 H new ATOM 0 HE1 PHE A 12 5.214 2.478 3.468 1.00 1.11 H new ATOM 0 HE2 PHE A 12 6.829 -1.244 2.162 1.00 65.34 H new ATOM 0 HZ PHE A 12 4.886 0.140 2.767 1.00 14.33 H new ATOM 199 N GLY A 13 11.360 4.428 5.449 1.00 14.44 N ATOM 200 CA GLY A 13 12.305 5.527 5.532 1.00 73.41 C ATOM 201 C GLY A 13 13.716 5.056 5.821 1.00 44.01 C ATOM 202 O GLY A 13 14.580 5.852 6.189 1.00 11.21 O ATOM 0 H GLY A 13 10.741 4.333 6.254 1.00 14.44 H new ATOM 0 HA2 GLY A 13 12.295 6.082 4.594 1.00 73.41 H new ATOM 0 HA3 GLY A 13 11.988 6.217 6.314 1.00 73.41 H new TER 206 GLY A 13