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= -1.93 (180deg=-2.28) 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 1.369 0.129 0.161 1.00 51.01 N ATOM 2 CA VAL A 1 2.123 0.101 -1.087 1.00 33.52 C ATOM 3 C VAL A 1 3.051 -1.108 -1.141 1.00 14.12 C ATOM 4 O VAL A 1 3.024 -1.881 -2.098 1.00 22.23 O ATOM 5 CB VAL A 1 2.957 1.383 -1.268 1.00 74.32 C ATOM 6 CG1 VAL A 1 3.808 1.293 -2.525 1.00 64.41 C ATOM 7 CG2 VAL A 1 2.051 2.604 -1.314 1.00 44.41 C ATOM 0 H1 VAL A 1 0.903 1.053 0.265 1.00 51.01 H new ATOM 0 H2 VAL A 1 0.649 -0.622 0.149 1.00 51.01 H new ATOM 0 H3 VAL A 1 2.016 -0.025 0.961 1.00 51.01 H new ATOM 0 HA VAL A 1 1.395 0.033 -1.895 1.00 33.52 H new ATOM 0 HB VAL A 1 3.625 1.486 -0.413 1.00 74.32 H new ATOM 0 HG11 VAL A 1 4.390 2.208 -2.636 1.00 64.41 H new ATOM 0 HG12 VAL A 1 4.483 0.440 -2.447 1.00 64.41 H new ATOM 0 HG13 VAL A 1 3.162 1.166 -3.394 1.00 64.41 H new ATOM 0 HG21 VAL A 1 2.656 3.501 -1.442 1.00 44.41 H new ATOM 0 HG22 VAL A 1 1.358 2.511 -2.150 1.00 44.41 H new ATOM 0 HG23 VAL A 1 1.489 2.675 -0.383 1.00 44.41 H new ATOM 17 N ALA A 2 3.870 -1.264 -0.106 1.00 62.44 N ATOM 18 CA ALA A 2 4.805 -2.380 -0.034 1.00 60.45 C ATOM 19 C ALA A 2 4.551 -3.230 1.206 1.00 70.41 C ATOM 20 O ALA A 2 4.326 -4.437 1.108 1.00 41.22 O ATOM 21 CB ALA A 2 6.238 -1.870 -0.042 1.00 42.31 C ATOM 0 H ALA A 2 3.905 -0.632 0.694 1.00 62.44 H new ATOM 0 HA ALA A 2 4.650 -3.008 -0.911 1.00 60.45 H new ATOM 0 HB1 ALA A 2 6.925 -2.714 0.012 1.00 42.31 H new ATOM 0 HB2 ALA A 2 6.421 -1.312 -0.960 1.00 42.31 H new ATOM 0 HB3 ALA A 2 6.397 -1.217 0.817 1.00 42.31 H new ATOM 27 N ARG A 3 4.589 -2.594 2.372 1.00 50.42 N ATOM 28 CA ARG A 3 4.365 -3.292 3.632 1.00 73.35 C ATOM 29 C ARG A 3 3.171 -2.702 4.376 1.00 52.42 C ATOM 30 O ARG A 3 2.098 -3.302 4.425 1.00 1.12 O ATOM 31 CB ARG A 3 5.615 -3.218 4.510 1.00 12.22 C ATOM 32 CG ARG A 3 6.661 -4.266 4.171 1.00 63.54 C ATOM 33 CD ARG A 3 7.831 -3.660 3.411 1.00 22.43 C ATOM 34 NE ARG A 3 9.096 -4.309 3.746 1.00 21.31 N ATOM 35 CZ ARG A 3 10.207 -4.167 3.031 1.00 33.23 C ATOM 36 NH1 ARG A 3 10.209 -3.403 1.948 1.00 14.20 N ATOM 37 NH2 ARG A 3 11.319 -4.790 3.400 1.00 33.11 N ATOM 0 H ARG A 3 4.773 -1.596 2.470 1.00 50.42 H new ATOM 0 HA ARG A 3 4.150 -4.336 3.406 1.00 73.35 H new ATOM 0 HB2 ARG A 3 6.060 -2.228 4.411 1.00 12.22 H new ATOM 0 HB3 ARG A 3 5.323 -3.333 5.554 1.00 12.22 H new ATOM 0 HG2 ARG A 3 7.023 -4.730 5.088 1.00 63.54 H new ATOM 0 HG3 ARG A 3 6.206 -5.055 3.572 1.00 63.54 H new ATOM 0 HD2 ARG A 3 7.651 -3.747 2.339 1.00 22.43 H new ATOM 0 HD3 ARG A 3 7.898 -2.596 3.637 1.00 22.43 H new ATOM 0 HE ARG A 3 9.128 -4.904 4.574 1.00 21.31 H new ATOM 0 HH11 ARG A 3 9.356 -2.922 1.661 1.00 14.20 H new ATOM 0 HH12 ARG A 3 11.063 -3.296 1.401 1.00 14.20 H new ATOM 0 HH21 ARG A 3 11.321 -5.379 4.233 1.00 33.11 H new ATOM 0 HH22 ARG A 3 12.171 -4.680 2.851 1.00 33.11 H new ATOM 51 N GLY A 4 3.366 -1.520 4.955 1.00 70.45 N ATOM 52 CA GLY A 4 2.297 -0.869 5.689 1.00 45.40 C ATOM 53 C GLY A 4 1.904 0.463 5.080 1.00 31.34 C ATOM 54 O GLY A 4 1.038 1.161 5.607 1.00 10.51 O ATOM 0 H GLY A 4 4.245 -1.003 4.928 1.00 70.45 H new ATOM 0 HA2 GLY A 4 1.426 -1.524 5.715 1.00 45.40 H new ATOM 0 HA3 GLY A 4 2.611 -0.715 6.721 1.00 45.40 H new ATOM 58 N TRP A 5 2.542 0.815 3.970 1.00 14.22 N ATOM 59 CA TRP A 5 2.254 2.073 3.290 1.00 0.35 C ATOM 60 C TRP A 5 0.759 2.224 3.034 1.00 14.25 C ATOM 61 O TRP A 5 0.244 1.766 2.015 1.00 45.10 O ATOM 62 CB TRP A 5 3.021 2.150 1.969 1.00 35.51 C ATOM 63 CG TRP A 5 3.793 3.423 1.803 1.00 0.11 C ATOM 64 CD1 TRP A 5 4.976 3.583 1.141 1.00 45.44 C ATOM 65 CD2 TRP A 5 3.437 4.714 2.310 1.00 33.22 C ATOM 66 NE1 TRP A 5 5.377 4.896 1.205 1.00 4.24 N ATOM 67 CE2 TRP A 5 4.450 5.610 1.917 1.00 54.15 C ATOM 68 CE3 TRP A 5 2.360 5.200 3.056 1.00 31.04 C ATOM 69 CZ2 TRP A 5 4.416 6.962 2.246 1.00 13.51 C ATOM 70 CZ3 TRP A 5 2.328 6.542 3.383 1.00 51.31 C ATOM 71 CH2 TRP A 5 3.350 7.411 2.978 1.00 52.25 C ATOM 0 H TRP A 5 3.262 0.248 3.522 1.00 14.22 H new ATOM 0 HA TRP A 5 2.577 2.889 3.937 1.00 0.35 H new ATOM 0 HB2 TRP A 5 3.708 1.306 1.907 1.00 35.51 H new ATOM 0 HB3 TRP A 5 2.317 2.050 1.142 1.00 35.51 H new ATOM 0 HD1 TRP A 5 5.517 2.794 0.640 1.00 45.44 H new ATOM 0 HE1 TRP A 5 6.227 5.277 0.790 1.00 4.24 H new ATOM 0 HE3 TRP A 5 1.567 4.538 3.371 1.00 31.04 H new ATOM 0 HZ2 TRP A 5 5.203 7.633 1.935 1.00 13.51 H new ATOM 0 HZ3 TRP A 5 1.501 6.928 3.961 1.00 51.31 H new ATOM 0 HH2 TRP A 5 3.296 8.455 3.249 1.00 52.25 H new ATOM 82 N GLY A 6 0.065 2.870 3.967 1.00 52.10 N ATOM 83 CA GLY A 6 -1.365 3.070 3.823 1.00 73.45 C ATOM 84 C GLY A 6 -1.704 4.416 3.213 1.00 34.44 C ATOM 85 O GLY A 6 -1.985 4.511 2.019 1.00 74.55 O ATOM 0 H GLY A 6 0.468 3.258 4.820 1.00 52.10 H new ATOM 0 HA2 GLY A 6 -1.779 2.277 3.199 1.00 73.45 H new ATOM 0 HA3 GLY A 6 -1.840 2.987 4.800 1.00 73.45 H new ATOM 89 N ARG A 7 -1.680 5.459 4.036 1.00 22.23 N ATOM 90 CA ARG A 7 -1.990 6.806 3.572 1.00 21.40 C ATOM 91 C ARG A 7 -0.771 7.716 3.691 1.00 61.33 C ATOM 92 O ARG A 7 -0.083 7.982 2.705 1.00 25.42 O ATOM 93 CB ARG A 7 -3.155 7.389 4.374 1.00 71.33 C ATOM 94 CG ARG A 7 -4.519 6.912 3.901 1.00 24.31 C ATOM 95 CD ARG A 7 -5.620 7.333 4.861 1.00 1.24 C ATOM 96 NE ARG A 7 -6.739 6.395 4.856 1.00 13.31 N ATOM 97 CZ ARG A 7 -7.768 6.473 5.693 1.00 5.44 C ATOM 98 NH1 ARG A 7 -7.818 7.441 6.598 1.00 0.50 N ATOM 99 NH2 ARG A 7 -8.748 5.582 5.627 1.00 54.34 N ATOM 0 H ARG A 7 -1.449 5.397 5.028 1.00 22.23 H new ATOM 0 HA ARG A 7 -2.275 6.745 2.522 1.00 21.40 H new ATOM 0 HB2 ARG A 7 -3.031 7.124 5.424 1.00 71.33 H new ATOM 0 HB3 ARG A 7 -3.119 8.477 4.313 1.00 71.33 H new ATOM 0 HG2 ARG A 7 -4.724 7.318 2.910 1.00 24.31 H new ATOM 0 HG3 ARG A 7 -4.513 5.826 3.806 1.00 24.31 H new ATOM 0 HD2 ARG A 7 -5.213 7.406 5.870 1.00 1.24 H new ATOM 0 HD3 ARG A 7 -5.978 8.326 4.589 1.00 1.24 H new ATOM 0 HE ARG A 7 -6.730 5.638 4.172 1.00 13.31 H new ATOM 0 HH11 ARG A 7 -7.066 8.128 6.653 1.00 0.50 H new ATOM 0 HH12 ARG A 7 -8.609 7.499 7.240 1.00 0.50 H new ATOM 0 HH21 ARG A 7 -8.713 4.835 4.933 1.00 54.34 H new ATOM 0 HH22 ARG A 7 -9.537 5.643 6.270 1.00 54.34 H new ATOM 113 N LYS A 8 -0.510 8.191 4.904 1.00 41.23 N ATOM 114 CA LYS A 8 0.626 9.071 5.153 1.00 33.01 C ATOM 115 C LYS A 8 1.487 8.538 6.293 1.00 21.43 C ATOM 116 O LYS A 8 2.089 9.308 7.042 1.00 13.43 O ATOM 117 CB LYS A 8 0.140 10.484 5.485 1.00 74.32 C ATOM 118 CG LYS A 8 -0.665 10.564 6.771 1.00 63.23 C ATOM 119 CD LYS A 8 -2.117 10.177 6.545 1.00 2.42 C ATOM 120 CE LYS A 8 -3.046 10.930 7.485 1.00 53.33 C ATOM 121 NZ LYS A 8 -4.189 10.085 7.930 1.00 42.13 N ATOM 0 H LYS A 8 -1.070 7.981 5.730 1.00 41.23 H new ATOM 0 HA LYS A 8 1.232 9.105 4.248 1.00 33.01 H new ATOM 0 HB2 LYS A 8 1.002 11.146 5.564 1.00 74.32 H new ATOM 0 HB3 LYS A 8 -0.471 10.852 4.661 1.00 74.32 H new ATOM 0 HG2 LYS A 8 -0.224 9.905 7.519 1.00 63.23 H new ATOM 0 HG3 LYS A 8 -0.615 11.577 7.170 1.00 63.23 H new ATOM 0 HD2 LYS A 8 -2.394 10.387 5.512 1.00 2.42 H new ATOM 0 HD3 LYS A 8 -2.237 9.104 6.695 1.00 2.42 H new ATOM 0 HE2 LYS A 8 -2.485 11.269 8.356 1.00 53.33 H new ATOM 0 HE3 LYS A 8 -3.426 11.820 6.984 1.00 53.33 H new ATOM 0 HZ1 LYS A 8 -4.799 10.634 8.569 1.00 42.13 H new ATOM 0 HZ2 LYS A 8 -4.740 9.782 7.102 1.00 42.13 H new ATOM 0 HZ3 LYS A 8 -3.828 9.248 8.431 1.00 42.13 H new ATOM 135 N CYS A 9 1.543 7.216 6.418 1.00 11.32 N ATOM 136 CA CYS A 9 2.332 6.580 7.467 1.00 12.13 C ATOM 137 C CYS A 9 3.380 5.647 6.869 1.00 11.23 C ATOM 138 O CYS A 9 3.242 4.424 6.889 1.00 15.01 O ATOM 139 CB CYS A 9 1.421 5.801 8.418 1.00 43.43 C ATOM 140 SG CYS A 9 0.154 6.812 9.219 1.00 31.21 S ATOM 0 H CYS A 9 1.052 6.564 5.806 1.00 11.32 H new ATOM 0 HA CYS A 9 2.845 7.362 8.026 1.00 12.13 H new ATOM 0 HB2 CYS A 9 0.934 5.000 7.862 1.00 43.43 H new ATOM 0 HB3 CYS A 9 2.034 5.329 9.186 1.00 43.43 H new ATOM 0 HG CYS A 9 -0.567 6.065 10.001 1.00 31.21 H new ATOM 146 N PRO A 10 4.454 6.236 6.322 1.00 13.35 N ATOM 147 CA PRO A 10 5.546 5.477 5.707 1.00 31.41 C ATOM 148 C PRO A 10 6.369 4.708 6.735 1.00 1.44 C ATOM 149 O PRO A 10 6.772 5.260 7.760 1.00 24.13 O ATOM 150 CB PRO A 10 6.399 6.559 5.040 1.00 73.42 C ATOM 151 CG PRO A 10 6.117 7.797 5.819 1.00 60.22 C ATOM 152 CD PRO A 10 4.685 7.689 6.263 1.00 14.55 C ATOM 0 HA PRO A 10 5.177 4.720 5.015 1.00 31.41 H new ATOM 0 HB2 PRO A 10 7.458 6.304 5.072 1.00 73.42 H new ATOM 0 HB3 PRO A 10 6.132 6.682 3.990 1.00 73.42 H new ATOM 0 HG2 PRO A 10 6.786 7.880 6.676 1.00 60.22 H new ATOM 0 HG3 PRO A 10 6.270 8.686 5.208 1.00 60.22 H new ATOM 0 HD2 PRO A 10 4.529 8.160 7.233 1.00 14.55 H new ATOM 0 HD3 PRO A 10 4.009 8.175 5.560 1.00 14.55 H new ATOM 160 N LEU A 11 6.616 3.433 6.456 1.00 54.42 N ATOM 161 CA LEU A 11 7.392 2.589 7.357 1.00 61.21 C ATOM 162 C LEU A 11 8.633 2.044 6.658 1.00 63.50 C ATOM 163 O LEU A 11 9.136 0.975 7.007 1.00 41.13 O ATOM 164 CB LEU A 11 6.533 1.432 7.871 1.00 53.32 C ATOM 165 CG LEU A 11 5.645 0.743 6.834 1.00 42.23 C ATOM 166 CD1 LEU A 11 5.322 -0.678 7.268 1.00 54.11 C ATOM 167 CD2 LEU A 11 4.367 1.539 6.612 1.00 3.21 C ATOM 0 H LEU A 11 6.290 2.961 5.613 1.00 54.42 H new ATOM 0 HA LEU A 11 7.711 3.199 8.202 1.00 61.21 H new ATOM 0 HB2 LEU A 11 7.192 0.683 8.310 1.00 53.32 H new ATOM 0 HB3 LEU A 11 5.897 1.806 8.673 1.00 53.32 H new ATOM 0 HG LEU A 11 6.189 0.698 5.891 1.00 42.23 H new ATOM 0 HD11 LEU A 11 4.689 -1.153 6.518 1.00 54.11 H new ATOM 0 HD12 LEU A 11 6.247 -1.245 7.374 1.00 54.11 H new ATOM 0 HD13 LEU A 11 4.798 -0.656 8.224 1.00 54.11 H new ATOM 0 HD21 LEU A 11 3.748 1.034 5.871 1.00 3.21 H new ATOM 0 HD22 LEU A 11 3.819 1.617 7.551 1.00 3.21 H new ATOM 0 HD23 LEU A 11 4.618 2.538 6.255 1.00 3.21 H new ATOM 179 N PHE A 12 9.124 2.786 5.671 1.00 62.41 N ATOM 180 CA PHE A 12 10.308 2.377 4.923 1.00 11.44 C ATOM 181 C PHE A 12 11.385 3.457 4.978 1.00 54.34 C ATOM 182 O PHE A 12 12.222 3.560 4.082 1.00 54.31 O ATOM 183 CB PHE A 12 9.941 2.080 3.468 1.00 13.01 C ATOM 184 CG PHE A 12 8.545 1.553 3.298 1.00 74.21 C ATOM 185 CD1 PHE A 12 7.449 2.366 3.538 1.00 33.21 C ATOM 186 CD2 PHE A 12 8.328 0.244 2.898 1.00 23.21 C ATOM 187 CE1 PHE A 12 6.163 1.884 3.382 1.00 33.10 C ATOM 188 CE2 PHE A 12 7.045 -0.243 2.740 1.00 74.40 C ATOM 189 CZ PHE A 12 5.961 0.577 2.983 1.00 15.14 C ATOM 0 H PHE A 12 8.721 3.673 5.370 1.00 62.41 H new ATOM 0 HA PHE A 12 10.703 1.471 5.382 1.00 11.44 H new ATOM 0 HB2 PHE A 12 10.051 2.992 2.881 1.00 13.01 H new ATOM 0 HB3 PHE A 12 10.647 1.354 3.065 1.00 13.01 H new ATOM 0 HD1 PHE A 12 7.601 3.388 3.851 1.00 33.21 H new ATOM 0 HD2 PHE A 12 9.172 -0.403 2.708 1.00 23.21 H new ATOM 0 HE1 PHE A 12 5.317 2.528 3.572 1.00 33.10 H new ATOM 0 HE2 PHE A 12 6.890 -1.265 2.427 1.00 74.40 H new ATOM 0 HZ PHE A 12 4.957 0.197 2.861 1.00 15.14 H new ATOM 199 N GLY A 13 11.355 4.261 6.036 1.00 3.42 N ATOM 200 CA GLY A 13 12.332 5.324 6.188 1.00 24.41 C ATOM 201 C GLY A 13 13.728 4.794 6.450 1.00 3.02 C ATOM 202 O GLY A 13 14.697 5.254 5.846 1.00 3.15 O ATOM 0 H GLY A 13 10.672 4.196 6.791 1.00 3.42 H new ATOM 0 HA2 GLY A 13 12.342 5.936 5.286 1.00 24.41 H new ATOM 0 HA3 GLY A 13 12.033 5.974 7.011 1.00 24.41 H new TER 206 GLY A 13