USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=3 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 Set 1.1: A 8 LYS NZ :NH3+ 158:sc= 0.00403 (180deg=0) USER MOD Set 1.2: A 9 CYS SG : rot 180:sc= -0.0548 USER MOD Single : A 1 VAL N :NH3+ 167:sc= -2.08 (180deg=-2.26) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.476 0.224 -0.173 1.00 60.14 N ATOM 2 CA VAL A 1 2.327 0.178 -1.357 1.00 11.25 C ATOM 3 C VAL A 1 3.269 -1.019 -1.310 1.00 25.15 C ATOM 4 O VAL A 1 3.326 -1.814 -2.247 1.00 23.41 O ATOM 5 CB VAL A 1 3.158 1.467 -1.500 1.00 63.21 C ATOM 6 CG1 VAL A 1 4.108 1.361 -2.684 1.00 33.23 C ATOM 7 CG2 VAL A 1 2.246 2.676 -1.644 1.00 60.44 C ATOM 0 H1 VAL A 1 1.007 1.150 -0.119 1.00 60.14 H new ATOM 0 H2 VAL A 1 0.757 -0.525 -0.233 1.00 60.14 H new ATOM 0 H3 VAL A 1 2.057 0.080 0.678 1.00 60.14 H new ATOM 0 HA VAL A 1 1.667 0.083 -2.219 1.00 11.25 H new ATOM 0 HB VAL A 1 3.754 1.596 -0.597 1.00 63.21 H new ATOM 0 HG11 VAL A 1 4.687 2.281 -2.770 1.00 33.23 H new ATOM 0 HG12 VAL A 1 4.784 0.519 -2.534 1.00 33.23 H new ATOM 0 HG13 VAL A 1 3.534 1.207 -3.598 1.00 33.23 H new ATOM 0 HG21 VAL A 1 2.850 3.578 -1.744 1.00 60.44 H new ATOM 0 HG22 VAL A 1 1.622 2.557 -2.530 1.00 60.44 H new ATOM 0 HG23 VAL A 1 1.612 2.760 -0.762 1.00 60.44 H new ATOM 17 N ALA A 2 4.008 -1.141 -0.211 1.00 72.22 N ATOM 18 CA ALA A 2 4.947 -2.243 -0.040 1.00 75.14 C ATOM 19 C ALA A 2 4.605 -3.069 1.195 1.00 33.00 C ATOM 20 O ALA A 2 4.401 -4.280 1.107 1.00 53.12 O ATOM 21 CB ALA A 2 6.370 -1.714 0.053 1.00 30.12 C ATOM 0 H ALA A 2 3.974 -0.490 0.574 1.00 72.22 H new ATOM 0 HA ALA A 2 4.869 -2.893 -0.912 1.00 75.14 H new ATOM 0 HB1 ALA A 2 7.060 -2.548 0.181 1.00 30.12 H new ATOM 0 HB2 ALA A 2 6.618 -1.174 -0.861 1.00 30.12 H new ATOM 0 HB3 ALA A 2 6.453 -1.041 0.906 1.00 30.12 H new ATOM 27 N ARG A 3 4.545 -2.407 2.346 1.00 54.23 N ATOM 28 CA ARG A 3 4.229 -3.081 3.600 1.00 44.25 C ATOM 29 C ARG A 3 2.974 -2.489 4.234 1.00 60.40 C ATOM 30 O ARG A 3 1.906 -3.100 4.208 1.00 25.34 O ATOM 31 CB ARG A 3 5.405 -2.971 4.572 1.00 44.01 C ATOM 32 CG ARG A 3 6.523 -3.962 4.290 1.00 1.32 C ATOM 33 CD ARG A 3 7.792 -3.256 3.838 1.00 60.20 C ATOM 34 NE ARG A 3 8.986 -4.053 4.105 1.00 62.43 N ATOM 35 CZ ARG A 3 9.310 -5.144 3.419 1.00 42.11 C ATOM 36 NH1 ARG A 3 8.533 -5.564 2.430 1.00 24.41 N ATOM 37 NH2 ARG A 3 10.414 -5.816 3.721 1.00 13.13 N ATOM 0 H ARG A 3 4.711 -1.405 2.436 1.00 54.23 H new ATOM 0 HA ARG A 3 4.043 -4.133 3.382 1.00 44.25 H new ATOM 0 HB2 ARG A 3 5.808 -1.959 4.528 1.00 44.01 H new ATOM 0 HB3 ARG A 3 5.041 -3.126 5.588 1.00 44.01 H new ATOM 0 HG2 ARG A 3 6.729 -4.545 5.188 1.00 1.32 H new ATOM 0 HG3 ARG A 3 6.203 -4.665 3.521 1.00 1.32 H new ATOM 0 HD2 ARG A 3 7.729 -3.044 2.771 1.00 60.20 H new ATOM 0 HD3 ARG A 3 7.875 -2.297 4.349 1.00 60.20 H new ATOM 0 HE ARG A 3 9.605 -3.756 4.859 1.00 62.43 H new ATOM 0 HH11 ARG A 3 7.684 -5.049 2.194 1.00 24.41 H new ATOM 0 HH12 ARG A 3 8.784 -6.402 1.905 1.00 24.41 H new ATOM 0 HH21 ARG A 3 11.015 -5.495 4.480 1.00 13.13 H new ATOM 0 HH22 ARG A 3 10.662 -6.653 3.194 1.00 13.13 H new ATOM 51 N GLY A 4 3.111 -1.296 4.804 1.00 51.22 N ATOM 52 CA GLY A 4 1.981 -0.642 5.437 1.00 34.34 C ATOM 53 C GLY A 4 1.620 0.670 4.769 1.00 60.51 C ATOM 54 O GLY A 4 0.708 1.369 5.211 1.00 62.33 O ATOM 0 H GLY A 4 3.985 -0.771 4.839 1.00 51.22 H new ATOM 0 HA2 GLY A 4 1.119 -1.308 5.411 1.00 34.34 H new ATOM 0 HA3 GLY A 4 2.212 -0.460 6.487 1.00 34.34 H new ATOM 58 N TRP A 5 2.337 1.005 3.703 1.00 65.01 N ATOM 59 CA TRP A 5 2.089 2.243 2.973 1.00 11.34 C ATOM 60 C TRP A 5 0.616 2.370 2.602 1.00 15.14 C ATOM 61 O TRP A 5 0.183 1.876 1.562 1.00 50.20 O ATOM 62 CB TRP A 5 2.952 2.298 1.712 1.00 51.12 C ATOM 63 CG TRP A 5 3.729 3.573 1.578 1.00 35.02 C ATOM 64 CD1 TRP A 5 4.956 3.728 1.000 1.00 2.03 C ATOM 65 CD2 TRP A 5 3.330 4.871 2.034 1.00 64.44 C ATOM 66 NE1 TRP A 5 5.345 5.044 1.069 1.00 3.11 N ATOM 67 CE2 TRP A 5 4.365 5.766 1.698 1.00 61.44 C ATOM 68 CE3 TRP A 5 2.200 5.364 2.691 1.00 41.15 C ATOM 69 CZ2 TRP A 5 4.301 7.124 1.998 1.00 21.52 C ATOM 70 CZ3 TRP A 5 2.138 6.712 2.988 1.00 3.05 C ATOM 71 CH2 TRP A 5 3.183 7.579 2.642 1.00 52.41 C ATOM 0 H TRP A 5 3.095 0.437 3.325 1.00 65.01 H new ATOM 0 HA TRP A 5 2.354 3.077 3.622 1.00 11.34 H new ATOM 0 HB2 TRP A 5 3.646 1.457 1.718 1.00 51.12 H new ATOM 0 HB3 TRP A 5 2.313 2.177 0.837 1.00 51.12 H new ATOM 0 HD1 TRP A 5 5.536 2.933 0.554 1.00 2.03 H new ATOM 0 HE1 TRP A 5 6.222 5.422 0.710 1.00 3.11 H new ATOM 0 HE3 TRP A 5 1.390 4.703 2.962 1.00 41.15 H new ATOM 0 HZ2 TRP A 5 5.105 7.794 1.732 1.00 21.52 H new ATOM 0 HZ3 TRP A 5 1.269 7.104 3.496 1.00 3.05 H new ATOM 0 HH2 TRP A 5 3.104 8.628 2.889 1.00 52.41 H new ATOM 82 N GLY A 6 -0.152 3.036 3.460 1.00 25.05 N ATOM 83 CA GLY A 6 -1.569 3.215 3.204 1.00 4.40 C ATOM 84 C GLY A 6 -1.873 4.539 2.531 1.00 10.23 C ATOM 85 O GLY A 6 -2.113 4.589 1.325 1.00 52.21 O ATOM 0 H GLY A 6 0.183 3.455 4.328 1.00 25.05 H new ATOM 0 HA2 GLY A 6 -1.927 2.400 2.575 1.00 4.40 H new ATOM 0 HA3 GLY A 6 -2.116 3.155 4.145 1.00 4.40 H new ATOM 89 N ARG A 7 -1.865 5.614 3.313 1.00 42.01 N ATOM 90 CA ARG A 7 -2.145 6.944 2.786 1.00 51.13 C ATOM 91 C ARG A 7 -0.962 7.880 3.014 1.00 2.05 C ATOM 92 O ARG A 7 -0.190 8.159 2.097 1.00 72.05 O ATOM 93 CB ARG A 7 -3.400 7.522 3.442 1.00 33.10 C ATOM 94 CG ARG A 7 -3.691 6.942 4.817 1.00 60.25 C ATOM 95 CD ARG A 7 -4.536 5.681 4.722 1.00 54.41 C ATOM 96 NE ARG A 7 -4.109 4.663 5.677 1.00 20.31 N ATOM 97 CZ ARG A 7 -4.348 4.732 6.982 1.00 54.12 C ATOM 98 NH1 ARG A 7 -5.009 5.766 7.484 1.00 42.31 N ATOM 99 NH2 ARG A 7 -3.927 3.765 7.787 1.00 13.22 N ATOM 0 H ARG A 7 -1.668 5.590 4.313 1.00 42.01 H new ATOM 0 HA ARG A 7 -2.313 6.854 1.713 1.00 51.13 H new ATOM 0 HB2 ARG A 7 -3.289 8.603 3.529 1.00 33.10 H new ATOM 0 HB3 ARG A 7 -4.256 7.341 2.792 1.00 33.10 H new ATOM 0 HG2 ARG A 7 -2.753 6.715 5.324 1.00 60.25 H new ATOM 0 HG3 ARG A 7 -4.210 7.684 5.424 1.00 60.25 H new ATOM 0 HD2 ARG A 7 -5.582 5.931 4.902 1.00 54.41 H new ATOM 0 HD3 ARG A 7 -4.474 5.278 3.711 1.00 54.41 H new ATOM 0 HE ARG A 7 -3.599 3.854 5.323 1.00 20.31 H new ATOM 0 HH11 ARG A 7 -5.335 6.511 6.868 1.00 42.31 H new ATOM 0 HH12 ARG A 7 -5.191 5.817 8.486 1.00 42.31 H new ATOM 0 HH21 ARG A 7 -3.419 2.968 7.404 1.00 13.22 H new ATOM 0 HH22 ARG A 7 -4.111 3.819 8.789 1.00 13.22 H new ATOM 113 N LYS A 8 -0.825 8.363 4.245 1.00 71.32 N ATOM 114 CA LYS A 8 0.264 9.267 4.596 1.00 34.30 C ATOM 115 C LYS A 8 1.030 8.750 5.809 1.00 22.32 C ATOM 116 O LYS A 8 1.559 9.532 6.600 1.00 31.54 O ATOM 117 CB LYS A 8 -0.282 10.668 4.883 1.00 24.50 C ATOM 118 CG LYS A 8 -1.496 10.672 5.796 1.00 44.51 C ATOM 119 CD LYS A 8 -1.103 10.455 7.248 1.00 45.45 C ATOM 120 CE LYS A 8 -2.218 10.869 8.195 1.00 52.11 C ATOM 121 NZ LYS A 8 -2.955 9.692 8.732 1.00 21.40 N ATOM 0 H LYS A 8 -1.455 8.143 5.016 1.00 71.32 H new ATOM 0 HA LYS A 8 0.949 9.317 3.750 1.00 34.30 H new ATOM 0 HB2 LYS A 8 0.505 11.270 5.337 1.00 24.50 H new ATOM 0 HB3 LYS A 8 -0.546 11.146 3.940 1.00 24.50 H new ATOM 0 HG2 LYS A 8 -2.022 11.622 5.699 1.00 44.51 H new ATOM 0 HG3 LYS A 8 -2.189 9.890 5.485 1.00 44.51 H new ATOM 0 HD2 LYS A 8 -0.860 9.404 7.407 1.00 45.45 H new ATOM 0 HD3 LYS A 8 -0.203 11.027 7.472 1.00 45.45 H new ATOM 0 HE2 LYS A 8 -1.798 11.443 9.021 1.00 52.11 H new ATOM 0 HE3 LYS A 8 -2.914 11.525 7.672 1.00 52.11 H new ATOM 0 HZ1 LYS A 8 -3.431 9.955 9.618 1.00 21.40 H new ATOM 0 HZ2 LYS A 8 -3.664 9.380 8.038 1.00 21.40 H new ATOM 0 HZ3 LYS A 8 -2.286 8.917 8.915 1.00 21.40 H new ATOM 135 N CYS A 9 1.088 7.430 5.948 1.00 35.05 N ATOM 136 CA CYS A 9 1.791 6.809 7.065 1.00 34.24 C ATOM 137 C CYS A 9 2.898 5.887 6.566 1.00 72.54 C ATOM 138 O CYS A 9 2.778 4.661 6.592 1.00 41.41 O ATOM 139 CB CYS A 9 0.811 6.023 7.938 1.00 10.22 C ATOM 140 SG CYS A 9 -0.242 7.058 8.982 1.00 42.41 S ATOM 0 H CYS A 9 0.657 6.769 5.301 1.00 35.05 H new ATOM 0 HA CYS A 9 2.244 7.601 7.662 1.00 34.24 H new ATOM 0 HB2 CYS A 9 0.178 5.412 7.295 1.00 10.22 H new ATOM 0 HB3 CYS A 9 1.375 5.340 8.573 1.00 10.22 H new ATOM 0 HG CYS A 9 -1.037 6.303 9.680 1.00 42.41 H new ATOM 146 N PRO A 10 4.002 6.487 6.097 1.00 71.10 N ATOM 147 CA PRO A 10 5.152 5.738 5.581 1.00 54.23 C ATOM 148 C PRO A 10 5.903 4.998 6.682 1.00 70.22 C ATOM 149 O PRO A 10 6.218 5.570 7.726 1.00 12.50 O ATOM 150 CB PRO A 10 6.037 6.826 4.968 1.00 51.05 C ATOM 151 CG PRO A 10 5.674 8.069 5.704 1.00 43.30 C ATOM 152 CD PRO A 10 4.213 7.943 6.036 1.00 61.15 C ATOM 0 HA PRO A 10 4.851 4.965 4.874 1.00 54.23 H new ATOM 0 HB2 PRO A 10 7.094 6.590 5.087 1.00 51.05 H new ATOM 0 HB3 PRO A 10 5.852 6.931 3.899 1.00 51.05 H new ATOM 0 HG2 PRO A 10 6.272 8.175 6.609 1.00 43.30 H new ATOM 0 HG3 PRO A 10 5.861 8.952 5.093 1.00 43.30 H new ATOM 0 HD2 PRO A 10 3.973 8.424 6.984 1.00 61.15 H new ATOM 0 HD3 PRO A 10 3.586 8.408 5.275 1.00 61.15 H new ATOM 160 N LEU A 11 6.188 3.723 6.443 1.00 62.35 N ATOM 161 CA LEU A 11 6.904 2.903 7.414 1.00 11.34 C ATOM 162 C LEU A 11 8.201 2.363 6.821 1.00 2.31 C ATOM 163 O LEU A 11 8.692 1.311 7.230 1.00 61.33 O ATOM 164 CB LEU A 11 6.022 1.744 7.882 1.00 50.14 C ATOM 165 CG LEU A 11 5.228 1.024 6.792 1.00 74.43 C ATOM 166 CD1 LEU A 11 4.892 -0.395 7.225 1.00 22.00 C ATOM 167 CD2 LEU A 11 3.959 1.795 6.458 1.00 41.21 C ATOM 0 H LEU A 11 5.934 3.234 5.585 1.00 62.35 H new ATOM 0 HA LEU A 11 7.152 3.531 8.270 1.00 11.34 H new ATOM 0 HB2 LEU A 11 6.654 1.013 8.386 1.00 50.14 H new ATOM 0 HB3 LEU A 11 5.320 2.124 8.624 1.00 50.14 H new ATOM 0 HG LEU A 11 5.845 0.972 5.895 1.00 74.43 H new ATOM 0 HD11 LEU A 11 4.327 -0.892 6.436 1.00 22.00 H new ATOM 0 HD12 LEU A 11 5.814 -0.946 7.413 1.00 22.00 H new ATOM 0 HD13 LEU A 11 4.295 -0.366 8.136 1.00 22.00 H new ATOM 0 HD21 LEU A 11 3.407 1.267 5.680 1.00 41.21 H new ATOM 0 HD22 LEU A 11 3.339 1.879 7.350 1.00 41.21 H new ATOM 0 HD23 LEU A 11 4.222 2.792 6.104 1.00 41.21 H new ATOM 179 N PHE A 12 8.753 3.092 5.857 1.00 61.05 N ATOM 180 CA PHE A 12 9.995 2.687 5.208 1.00 75.05 C ATOM 181 C PHE A 12 11.049 3.785 5.317 1.00 31.54 C ATOM 182 O PHE A 12 11.948 3.883 4.483 1.00 31.34 O ATOM 183 CB PHE A 12 9.740 2.354 3.736 1.00 64.30 C ATOM 184 CG PHE A 12 8.366 1.807 3.474 1.00 43.12 C ATOM 185 CD1 PHE A 12 7.248 2.612 3.614 1.00 15.23 C ATOM 186 CD2 PHE A 12 8.193 0.488 3.087 1.00 23.33 C ATOM 187 CE1 PHE A 12 5.981 2.112 3.373 1.00 5.44 C ATOM 188 CE2 PHE A 12 6.930 -0.017 2.845 1.00 71.44 C ATOM 189 CZ PHE A 12 5.823 0.795 2.989 1.00 14.51 C ATOM 0 H PHE A 12 8.360 3.966 5.508 1.00 61.05 H new ATOM 0 HA PHE A 12 10.368 1.798 5.716 1.00 75.05 H new ATOM 0 HB2 PHE A 12 9.884 3.254 3.138 1.00 64.30 H new ATOM 0 HB3 PHE A 12 10.481 1.628 3.403 1.00 64.30 H new ATOM 0 HD1 PHE A 12 7.367 3.642 3.915 1.00 15.23 H new ATOM 0 HD2 PHE A 12 9.055 -0.153 2.973 1.00 23.33 H new ATOM 0 HE1 PHE A 12 5.117 2.750 3.485 1.00 5.44 H new ATOM 0 HE2 PHE A 12 6.809 -1.047 2.543 1.00 71.44 H new ATOM 0 HZ PHE A 12 4.835 0.401 2.802 1.00 14.51 H new ATOM 199 N GLY A 13 10.931 4.609 6.354 1.00 55.23 N ATOM 200 CA GLY A 13 11.879 5.689 6.554 1.00 13.42 C ATOM 201 C GLY A 13 12.745 5.480 7.780 1.00 11.44 C ATOM 202 O GLY A 13 12.555 6.140 8.803 1.00 73.55 O ATOM 0 H GLY A 13 10.196 4.548 7.059 1.00 55.23 H new ATOM 0 HA2 GLY A 13 12.516 5.777 5.674 1.00 13.42 H new ATOM 0 HA3 GLY A 13 11.338 6.630 6.651 1.00 13.42 H new TER 206 GLY A 13