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+ 171:sc= -1.97 (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 1.215 -0.337 0.303 1.00 72.42 N ATOM 2 CA VAL A 1 1.897 -0.271 -0.984 1.00 53.42 C ATOM 3 C VAL A 1 2.943 -1.372 -1.110 1.00 32.53 C ATOM 4 O VAL A 1 2.944 -2.134 -2.077 1.00 4.53 O ATOM 5 CB VAL A 1 2.579 1.095 -1.188 1.00 13.32 C ATOM 6 CG1 VAL A 1 3.364 1.111 -2.490 1.00 52.45 C ATOM 7 CG2 VAL A 1 1.548 2.214 -1.163 1.00 21.10 C ATOM 0 H1 VAL A 1 0.621 0.508 0.425 1.00 72.42 H new ATOM 0 H2 VAL A 1 0.618 -1.188 0.336 1.00 72.42 H new ATOM 0 H3 VAL A 1 1.919 -0.378 1.067 1.00 72.42 H new ATOM 0 HA VAL A 1 1.136 -0.408 -1.752 1.00 53.42 H new ATOM 0 HB VAL A 1 3.279 1.258 -0.368 1.00 13.32 H new ATOM 0 HG11 VAL A 1 3.839 2.084 -2.617 1.00 52.45 H new ATOM 0 HG12 VAL A 1 4.129 0.335 -2.463 1.00 52.45 H new ATOM 0 HG13 VAL A 1 2.688 0.926 -3.325 1.00 52.45 H new ATOM 0 HG21 VAL A 1 2.047 3.172 -1.309 1.00 21.10 H new ATOM 0 HG22 VAL A 1 0.822 2.058 -1.961 1.00 21.10 H new ATOM 0 HG23 VAL A 1 1.035 2.215 -0.201 1.00 21.10 H new ATOM 17 N ALA A 2 3.831 -1.452 -0.125 1.00 25.03 N ATOM 18 CA ALA A 2 4.882 -2.463 -0.123 1.00 51.44 C ATOM 19 C ALA A 2 4.789 -3.349 1.114 1.00 4.22 C ATOM 20 O ALA A 2 4.690 -4.571 1.008 1.00 73.23 O ATOM 21 CB ALA A 2 6.250 -1.802 -0.201 1.00 2.24 C ATOM 0 H ALA A 2 3.844 -0.829 0.682 1.00 25.03 H new ATOM 0 HA ALA A 2 4.746 -3.095 -1.001 1.00 51.44 H new ATOM 0 HB1 ALA A 2 7.025 -2.568 -0.199 1.00 2.24 H new ATOM 0 HB2 ALA A 2 6.320 -1.218 -1.119 1.00 2.24 H new ATOM 0 HB3 ALA A 2 6.386 -1.145 0.658 1.00 2.24 H new ATOM 27 N ARG A 3 4.824 -2.725 2.287 1.00 11.21 N ATOM 28 CA ARG A 3 4.746 -3.458 3.545 1.00 50.30 C ATOM 29 C ARG A 3 3.539 -3.007 4.363 1.00 61.12 C ATOM 30 O ARG A 3 2.540 -3.719 4.458 1.00 24.15 O ATOM 31 CB ARG A 3 6.028 -3.259 4.356 1.00 51.02 C ATOM 32 CG ARG A 3 7.214 -4.047 3.824 1.00 75.23 C ATOM 33 CD ARG A 3 8.526 -3.326 4.089 1.00 30.40 C ATOM 34 NE ARG A 3 9.632 -3.908 3.334 1.00 63.04 N ATOM 35 CZ ARG A 3 10.837 -3.355 3.252 1.00 25.33 C ATOM 36 NH1 ARG A 3 11.090 -2.214 3.877 1.00 3.50 N ATOM 37 NH2 ARG A 3 11.793 -3.945 2.545 1.00 31.22 N ATOM 0 H ARG A 3 4.906 -1.714 2.392 1.00 11.21 H new ATOM 0 HA ARG A 3 4.631 -4.517 3.313 1.00 50.30 H new ATOM 0 HB2 ARG A 3 6.281 -2.199 4.365 1.00 51.02 H new ATOM 0 HB3 ARG A 3 5.843 -3.551 5.390 1.00 51.02 H new ATOM 0 HG2 ARG A 3 7.238 -5.031 4.292 1.00 75.23 H new ATOM 0 HG3 ARG A 3 7.095 -4.206 2.752 1.00 75.23 H new ATOM 0 HD2 ARG A 3 8.421 -2.274 3.825 1.00 30.40 H new ATOM 0 HD3 ARG A 3 8.753 -3.366 5.154 1.00 30.40 H new ATOM 0 HE ARG A 3 9.471 -4.787 2.843 1.00 63.04 H new ATOM 0 HH11 ARG A 3 10.359 -1.758 4.423 1.00 3.50 H new ATOM 0 HH12 ARG A 3 12.016 -1.792 3.812 1.00 3.50 H new ATOM 0 HH21 ARG A 3 11.603 -4.824 2.064 1.00 31.22 H new ATOM 0 HH22 ARG A 3 12.718 -3.519 2.483 1.00 31.22 H new ATOM 51 N GLY A 4 3.640 -1.819 4.952 1.00 74.23 N ATOM 52 CA GLY A 4 2.550 -1.294 5.754 1.00 22.51 C ATOM 53 C GLY A 4 1.984 -0.006 5.191 1.00 32.12 C ATOM 54 O GLY A 4 1.079 0.589 5.776 1.00 54.23 O ATOM 0 H GLY A 4 4.457 -1.211 4.888 1.00 74.23 H new ATOM 0 HA2 GLY A 4 1.757 -2.039 5.816 1.00 22.51 H new ATOM 0 HA3 GLY A 4 2.903 -1.119 6.770 1.00 22.51 H new ATOM 58 N TRP A 5 2.518 0.426 4.055 1.00 43.21 N ATOM 59 CA TRP A 5 2.061 1.654 3.414 1.00 41.00 C ATOM 60 C TRP A 5 0.546 1.646 3.241 1.00 2.52 C ATOM 61 O TRP A 5 0.028 1.149 2.242 1.00 24.13 O ATOM 62 CB TRP A 5 2.741 1.828 2.055 1.00 71.11 C ATOM 63 CG TRP A 5 3.362 3.179 1.870 1.00 55.53 C ATOM 64 CD1 TRP A 5 4.483 3.475 1.148 1.00 31.52 C ATOM 65 CD2 TRP A 5 2.897 4.418 2.417 1.00 55.23 C ATOM 66 NE1 TRP A 5 4.743 4.822 1.214 1.00 50.23 N ATOM 67 CE2 TRP A 5 3.784 5.423 1.985 1.00 11.41 C ATOM 68 CE3 TRP A 5 1.816 4.776 3.227 1.00 10.41 C ATOM 69 CZ2 TRP A 5 3.623 6.760 2.339 1.00 54.42 C ATOM 70 CZ3 TRP A 5 1.657 6.104 3.578 1.00 64.34 C ATOM 71 CH2 TRP A 5 2.556 7.083 3.133 1.00 21.33 C ATOM 0 H TRP A 5 3.268 -0.055 3.558 1.00 43.21 H new ATOM 0 HA TRP A 5 2.330 2.492 4.057 1.00 41.00 H new ATOM 0 HB2 TRP A 5 3.510 1.064 1.941 1.00 71.11 H new ATOM 0 HB3 TRP A 5 2.008 1.662 1.266 1.00 71.11 H new ATOM 0 HD1 TRP A 5 5.078 2.755 0.605 1.00 31.52 H new ATOM 0 HE1 TRP A 5 5.524 5.298 0.762 1.00 50.23 H new ATOM 0 HE3 TRP A 5 1.117 4.029 3.573 1.00 10.41 H new ATOM 0 HZ2 TRP A 5 4.316 7.516 1.999 1.00 54.42 H new ATOM 0 HZ3 TRP A 5 0.826 6.392 4.205 1.00 64.34 H new ATOM 0 HH2 TRP A 5 2.404 8.112 3.422 1.00 21.33 H new ATOM 82 N GLY A 6 -0.160 2.202 4.221 1.00 20.25 N ATOM 83 CA GLY A 6 -1.609 2.248 4.158 1.00 50.14 C ATOM 84 C GLY A 6 -2.123 3.556 3.590 1.00 1.42 C ATOM 85 O GLY A 6 -2.473 3.635 2.412 1.00 4.25 O ATOM 0 H GLY A 6 0.246 2.621 5.057 1.00 20.25 H new ATOM 0 HA2 GLY A 6 -1.969 1.422 3.544 1.00 50.14 H new ATOM 0 HA3 GLY A 6 -2.018 2.104 5.158 1.00 50.14 H new ATOM 89 N ARG A 7 -2.170 4.586 4.430 1.00 74.43 N ATOM 90 CA ARG A 7 -2.648 5.896 4.006 1.00 53.03 C ATOM 91 C ARG A 7 -1.529 6.931 4.073 1.00 62.24 C ATOM 92 O ARG A 7 -0.930 7.280 3.055 1.00 2.43 O ATOM 93 CB ARG A 7 -3.822 6.342 4.880 1.00 71.25 C ATOM 94 CG ARG A 7 -5.181 6.096 4.245 1.00 34.23 C ATOM 95 CD ARG A 7 -5.991 7.379 4.147 1.00 43.50 C ATOM 96 NE ARG A 7 -5.353 8.363 3.276 1.00 2.33 N ATOM 97 CZ ARG A 7 -5.985 9.416 2.769 1.00 34.35 C ATOM 98 NH1 ARG A 7 -7.266 9.620 3.046 1.00 60.05 N ATOM 99 NH2 ARG A 7 -5.337 10.267 1.985 1.00 25.20 N ATOM 0 H ARG A 7 -1.883 4.538 5.408 1.00 74.43 H new ATOM 0 HA ARG A 7 -2.984 5.815 2.972 1.00 53.03 H new ATOM 0 HB2 ARG A 7 -3.775 5.816 5.833 1.00 71.25 H new ATOM 0 HB3 ARG A 7 -3.719 7.405 5.098 1.00 71.25 H new ATOM 0 HG2 ARG A 7 -5.047 5.672 3.250 1.00 34.23 H new ATOM 0 HG3 ARG A 7 -5.731 5.361 4.833 1.00 34.23 H new ATOM 0 HD2 ARG A 7 -6.987 7.151 3.768 1.00 43.50 H new ATOM 0 HD3 ARG A 7 -6.118 7.804 5.142 1.00 43.50 H new ATOM 0 HE ARG A 7 -4.368 8.235 3.044 1.00 2.33 H new ATOM 0 HH11 ARG A 7 -7.767 8.968 3.649 1.00 60.05 H new ATOM 0 HH12 ARG A 7 -7.750 10.429 2.656 1.00 60.05 H new ATOM 0 HH21 ARG A 7 -4.352 10.114 1.770 1.00 25.20 H new ATOM 0 HH22 ARG A 7 -5.824 11.075 1.597 1.00 25.20 H new ATOM 113 N LYS A 8 -1.252 7.418 5.277 1.00 23.13 N ATOM 114 CA LYS A 8 -0.204 8.412 5.479 1.00 53.02 C ATOM 115 C LYS A 8 0.771 7.963 6.562 1.00 21.21 C ATOM 116 O LYS A 8 1.326 8.786 7.291 1.00 44.14 O ATOM 117 CB LYS A 8 -0.819 9.761 5.859 1.00 72.13 C ATOM 118 CG LYS A 8 -1.946 9.652 6.871 1.00 54.11 C ATOM 119 CD LYS A 8 -1.413 9.552 8.290 1.00 15.24 C ATOM 120 CE LYS A 8 -0.713 10.834 8.714 1.00 14.34 C ATOM 121 NZ LYS A 8 -0.963 11.155 10.147 1.00 24.52 N ATOM 0 H LYS A 8 -1.739 7.140 6.129 1.00 23.13 H new ATOM 0 HA LYS A 8 0.345 8.520 4.543 1.00 53.02 H new ATOM 0 HB2 LYS A 8 -0.039 10.405 6.265 1.00 72.13 H new ATOM 0 HB3 LYS A 8 -1.196 10.245 4.958 1.00 72.13 H new ATOM 0 HG2 LYS A 8 -2.598 10.522 6.787 1.00 54.11 H new ATOM 0 HG3 LYS A 8 -2.554 8.775 6.647 1.00 54.11 H new ATOM 0 HD2 LYS A 8 -2.235 9.341 8.974 1.00 15.24 H new ATOM 0 HD3 LYS A 8 -0.717 8.716 8.360 1.00 15.24 H new ATOM 0 HE2 LYS A 8 0.359 10.735 8.546 1.00 14.34 H new ATOM 0 HE3 LYS A 8 -1.058 11.659 8.091 1.00 14.34 H new ATOM 0 HZ1 LYS A 8 -0.469 12.035 10.397 1.00 24.52 H new ATOM 0 HZ2 LYS A 8 -1.984 11.275 10.303 1.00 24.52 H new ATOM 0 HZ3 LYS A 8 -0.610 10.379 10.743 1.00 24.52 H new ATOM 135 N CYS A 9 0.976 6.654 6.662 1.00 53.24 N ATOM 136 CA CYS A 9 1.885 6.096 7.656 1.00 22.10 C ATOM 137 C CYS A 9 2.992 5.287 6.987 1.00 1.42 C ATOM 138 O CYS A 9 2.986 4.056 6.994 1.00 3.23 O ATOM 139 CB CYS A 9 1.117 5.214 8.642 1.00 43.12 C ATOM 140 SG CYS A 9 0.593 6.071 10.145 1.00 54.11 S ATOM 0 H CYS A 9 0.525 5.960 6.067 1.00 53.24 H new ATOM 0 HA CYS A 9 2.342 6.923 8.199 1.00 22.10 H new ATOM 0 HB2 CYS A 9 0.237 4.809 8.142 1.00 43.12 H new ATOM 0 HB3 CYS A 9 1.744 4.367 8.920 1.00 43.12 H new ATOM 0 HG CYS A 9 -0.050 5.244 10.915 1.00 54.11 H new ATOM 146 N PRO A 10 3.965 5.994 6.393 1.00 1.23 N ATOM 147 CA PRO A 10 5.096 5.363 5.708 1.00 65.35 C ATOM 148 C PRO A 10 6.052 4.676 6.677 1.00 4.43 C ATOM 149 O PRO A 10 6.450 5.257 7.688 1.00 21.14 O ATOM 150 CB PRO A 10 5.791 6.537 5.013 1.00 12.04 C ATOM 151 CG PRO A 10 5.422 7.730 5.827 1.00 62.53 C ATOM 152 CD PRO A 10 4.036 7.464 6.346 1.00 41.21 C ATOM 0 HA PRO A 10 4.771 4.578 5.025 1.00 65.35 H new ATOM 0 HB2 PRO A 10 6.871 6.396 4.983 1.00 12.04 H new ATOM 0 HB3 PRO A 10 5.455 6.642 3.981 1.00 12.04 H new ATOM 0 HG2 PRO A 10 6.125 7.875 6.647 1.00 62.53 H new ATOM 0 HG3 PRO A 10 5.445 8.637 5.223 1.00 62.53 H new ATOM 0 HD2 PRO A 10 3.884 7.905 7.331 1.00 41.21 H new ATOM 0 HD3 PRO A 10 3.274 7.882 5.689 1.00 41.21 H new ATOM 160 N LEU A 11 6.418 3.439 6.364 1.00 63.45 N ATOM 161 CA LEU A 11 7.329 2.673 7.207 1.00 30.25 C ATOM 162 C LEU A 11 8.581 2.272 6.434 1.00 2.21 C ATOM 163 O LEU A 11 9.214 1.260 6.737 1.00 14.31 O ATOM 164 CB LEU A 11 6.628 1.425 7.747 1.00 71.20 C ATOM 165 CG LEU A 11 5.763 0.656 6.748 1.00 71.04 C ATOM 166 CD1 LEU A 11 5.617 -0.796 7.175 1.00 75.23 C ATOM 167 CD2 LEU A 11 4.397 1.313 6.608 1.00 45.00 C ATOM 0 H LEU A 11 6.098 2.944 5.532 1.00 63.45 H new ATOM 0 HA LEU A 11 7.628 3.305 8.043 1.00 30.25 H new ATOM 0 HB2 LEU A 11 7.387 0.747 8.138 1.00 71.20 H new ATOM 0 HB3 LEU A 11 6.001 1.720 8.588 1.00 71.20 H new ATOM 0 HG LEU A 11 6.256 0.680 5.776 1.00 71.04 H new ATOM 0 HD11 LEU A 11 4.998 -1.327 6.452 1.00 75.23 H new ATOM 0 HD12 LEU A 11 6.601 -1.262 7.222 1.00 75.23 H new ATOM 0 HD13 LEU A 11 5.147 -0.841 8.157 1.00 75.23 H new ATOM 0 HD21 LEU A 11 3.795 0.752 5.893 1.00 45.00 H new ATOM 0 HD22 LEU A 11 3.896 1.321 7.576 1.00 45.00 H new ATOM 0 HD23 LEU A 11 4.520 2.337 6.254 1.00 45.00 H new ATOM 179 N PHE A 12 8.935 3.074 5.435 1.00 21.01 N ATOM 180 CA PHE A 12 10.113 2.804 4.619 1.00 52.03 C ATOM 181 C PHE A 12 11.070 3.993 4.634 1.00 35.33 C ATOM 182 O PHE A 12 11.836 4.199 3.694 1.00 10.14 O ATOM 183 CB PHE A 12 9.700 2.486 3.180 1.00 23.10 C ATOM 184 CG PHE A 12 8.362 1.813 3.075 1.00 35.02 C ATOM 185 CD1 PHE A 12 7.200 2.500 3.387 1.00 14.24 C ATOM 186 CD2 PHE A 12 8.265 0.493 2.665 1.00 21.01 C ATOM 187 CE1 PHE A 12 5.966 1.884 3.292 1.00 50.14 C ATOM 188 CE2 PHE A 12 7.034 -0.128 2.567 1.00 24.10 C ATOM 189 CZ PHE A 12 5.884 0.568 2.882 1.00 75.21 C ATOM 0 H PHE A 12 8.423 3.916 5.171 1.00 21.01 H new ATOM 0 HA PHE A 12 10.627 1.941 5.042 1.00 52.03 H new ATOM 0 HB2 PHE A 12 9.679 3.411 2.604 1.00 23.10 H new ATOM 0 HB3 PHE A 12 10.456 1.845 2.727 1.00 23.10 H new ATOM 0 HD1 PHE A 12 7.259 3.529 3.708 1.00 14.24 H new ATOM 0 HD2 PHE A 12 9.161 -0.057 2.419 1.00 21.01 H new ATOM 0 HE1 PHE A 12 5.068 2.431 3.538 1.00 50.14 H new ATOM 0 HE2 PHE A 12 6.972 -1.157 2.244 1.00 24.10 H new ATOM 0 HZ PHE A 12 4.921 0.084 2.808 1.00 75.21 H new ATOM 199 N GLY A 13 11.018 4.773 5.710 1.00 33.51 N ATOM 200 CA GLY A 13 11.883 5.931 5.829 1.00 43.34 C ATOM 201 C GLY A 13 13.273 5.570 6.315 1.00 72.33 C ATOM 202 O GLY A 13 14.135 6.438 6.453 1.00 73.45 O ATOM 0 H GLY A 13 10.392 4.623 6.501 1.00 33.51 H new ATOM 0 HA2 GLY A 13 11.957 6.426 4.861 1.00 43.34 H new ATOM 0 HA3 GLY A 13 11.435 6.646 6.519 1.00 43.34 H new TER 206 GLY A 13