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+ 175:sc= -2 (180deg=-2.38) 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 1.151 0.053 0.486 1.00 40.32 N ATOM 2 CA VAL A 1 1.790 0.087 -0.824 1.00 52.34 C ATOM 3 C VAL A 1 2.774 -1.066 -0.986 1.00 50.30 C ATOM 4 O VAL A 1 2.704 -1.824 -1.952 1.00 75.43 O ATOM 5 CB VAL A 1 2.532 1.417 -1.052 1.00 44.44 C ATOM 6 CG1 VAL A 1 3.271 1.396 -2.382 1.00 31.30 C ATOM 7 CG2 VAL A 1 1.561 2.587 -0.992 1.00 20.53 C ATOM 0 H1 VAL A 1 0.551 0.895 0.602 1.00 40.32 H new ATOM 0 H2 VAL A 1 0.566 -0.803 0.565 1.00 40.32 H new ATOM 0 H3 VAL A 1 1.880 0.043 1.228 1.00 40.32 H new ATOM 0 HA VAL A 1 0.997 -0.010 -1.565 1.00 52.34 H new ATOM 0 HB VAL A 1 3.267 1.543 -0.257 1.00 44.44 H new ATOM 0 HG11 VAL A 1 3.789 2.344 -2.525 1.00 31.30 H new ATOM 0 HG12 VAL A 1 3.996 0.582 -2.382 1.00 31.30 H new ATOM 0 HG13 VAL A 1 2.558 1.246 -3.192 1.00 31.30 H new ATOM 0 HG21 VAL A 1 2.103 3.518 -1.155 1.00 20.53 H new ATOM 0 HG22 VAL A 1 0.801 2.469 -1.765 1.00 20.53 H new ATOM 0 HG23 VAL A 1 1.082 2.613 -0.013 1.00 20.53 H new ATOM 17 N ALA A 2 3.691 -1.191 -0.033 1.00 23.53 N ATOM 18 CA ALA A 2 4.689 -2.254 -0.068 1.00 12.23 C ATOM 19 C ALA A 2 4.595 -3.136 1.172 1.00 31.14 C ATOM 20 O ALA A 2 4.429 -4.352 1.070 1.00 43.32 O ATOM 21 CB ALA A 2 6.085 -1.663 -0.193 1.00 2.43 C ATOM 0 H ALA A 2 3.764 -0.570 0.773 1.00 23.53 H new ATOM 0 HA ALA A 2 4.490 -2.877 -0.940 1.00 12.23 H new ATOM 0 HB1 ALA A 2 6.820 -2.468 -0.218 1.00 2.43 H new ATOM 0 HB2 ALA A 2 6.153 -1.081 -1.112 1.00 2.43 H new ATOM 0 HB3 ALA A 2 6.284 -1.016 0.661 1.00 2.43 H new ATOM 27 N ARG A 3 4.702 -2.517 2.343 1.00 4.43 N ATOM 28 CA ARG A 3 4.631 -3.247 3.603 1.00 4.43 C ATOM 29 C ARG A 3 3.479 -2.737 4.463 1.00 54.50 C ATOM 30 O ARG A 3 2.449 -3.397 4.594 1.00 30.01 O ATOM 31 CB ARG A 3 5.949 -3.115 4.369 1.00 45.25 C ATOM 32 CG ARG A 3 7.064 -3.988 3.816 1.00 23.14 C ATOM 33 CD ARG A 3 8.362 -3.209 3.669 1.00 13.44 C ATOM 34 NE ARG A 3 9.534 -4.049 3.896 1.00 20.45 N ATOM 35 CZ ARG A 3 9.934 -4.996 3.054 1.00 0.43 C ATOM 36 NH1 ARG A 3 9.259 -5.220 1.935 1.00 5.02 N ATOM 37 NH2 ARG A 3 11.011 -5.719 3.331 1.00 63.42 N ATOM 0 H ARG A 3 4.838 -1.511 2.445 1.00 4.43 H new ATOM 0 HA ARG A 3 4.454 -4.298 3.375 1.00 4.43 H new ATOM 0 HB2 ARG A 3 6.270 -2.073 4.347 1.00 45.25 H new ATOM 0 HB3 ARG A 3 5.780 -3.375 5.414 1.00 45.25 H new ATOM 0 HG2 ARG A 3 7.223 -4.840 4.478 1.00 23.14 H new ATOM 0 HG3 ARG A 3 6.767 -4.388 2.847 1.00 23.14 H new ATOM 0 HD2 ARG A 3 8.414 -2.777 2.670 1.00 13.44 H new ATOM 0 HD3 ARG A 3 8.369 -2.379 4.376 1.00 13.44 H new ATOM 0 HE ARG A 3 10.076 -3.901 4.748 1.00 20.45 H new ATOM 0 HH11 ARG A 3 8.431 -4.665 1.719 1.00 5.02 H new ATOM 0 HH12 ARG A 3 9.568 -5.947 1.290 1.00 5.02 H new ATOM 0 HH21 ARG A 3 11.533 -5.548 4.191 1.00 63.42 H new ATOM 0 HH22 ARG A 3 11.318 -6.446 2.684 1.00 63.42 H new ATOM 51 N GLY A 4 3.660 -1.556 5.048 1.00 70.15 N ATOM 52 CA GLY A 4 2.628 -0.978 5.888 1.00 54.13 C ATOM 53 C GLY A 4 2.108 0.338 5.345 1.00 51.54 C ATOM 54 O GLY A 4 1.256 0.979 5.961 1.00 71.42 O ATOM 0 H GLY A 4 4.503 -0.990 4.955 1.00 70.15 H new ATOM 0 HA2 GLY A 4 1.801 -1.682 5.979 1.00 54.13 H new ATOM 0 HA3 GLY A 4 3.025 -0.822 6.891 1.00 54.13 H new ATOM 58 N TRP A 5 2.623 0.744 4.190 1.00 55.25 N ATOM 59 CA TRP A 5 2.206 1.995 3.565 1.00 71.54 C ATOM 60 C TRP A 5 0.687 2.064 3.446 1.00 45.22 C ATOM 61 O TRP A 5 0.110 1.595 2.466 1.00 11.21 O ATOM 62 CB TRP A 5 2.845 2.135 2.182 1.00 0.31 C ATOM 63 CG TRP A 5 3.527 3.454 1.975 1.00 62.45 C ATOM 64 CD1 TRP A 5 4.635 3.692 1.213 1.00 64.11 C ATOM 65 CD2 TRP A 5 3.147 4.714 2.538 1.00 75.51 C ATOM 66 NE1 TRP A 5 4.967 5.024 1.269 1.00 54.31 N ATOM 67 CE2 TRP A 5 4.068 5.673 2.074 1.00 23.34 C ATOM 68 CE3 TRP A 5 2.116 5.125 3.387 1.00 52.31 C ATOM 69 CZ2 TRP A 5 3.989 7.015 2.434 1.00 53.53 C ATOM 70 CZ3 TRP A 5 2.038 6.458 3.743 1.00 45.42 C ATOM 71 CH2 TRP A 5 2.970 7.391 3.266 1.00 34.32 C ATOM 0 H TRP A 5 3.329 0.226 3.667 1.00 55.25 H new ATOM 0 HA TRP A 5 2.540 2.818 4.197 1.00 71.54 H new ATOM 0 HB2 TRP A 5 3.570 1.333 2.041 1.00 0.31 H new ATOM 0 HB3 TRP A 5 2.076 2.008 1.420 1.00 0.31 H new ATOM 0 HD1 TRP A 5 5.171 2.943 0.649 1.00 64.11 H new ATOM 0 HE1 TRP A 5 5.755 5.459 0.789 1.00 54.31 H new ATOM 0 HE3 TRP A 5 1.393 4.414 3.758 1.00 52.31 H new ATOM 0 HZ2 TRP A 5 4.707 7.735 2.069 1.00 53.53 H new ATOM 0 HZ3 TRP A 5 1.246 6.787 4.400 1.00 45.42 H new ATOM 0 HH2 TRP A 5 2.882 8.426 3.561 1.00 34.32 H new ATOM 82 N GLY A 6 0.046 2.653 4.450 1.00 13.34 N ATOM 83 CA GLY A 6 -1.400 2.773 4.438 1.00 55.30 C ATOM 84 C GLY A 6 -1.867 4.107 3.889 1.00 21.01 C ATOM 85 O GLY A 6 -2.257 4.205 2.726 1.00 72.45 O ATOM 0 H GLY A 6 0.502 3.049 5.272 1.00 13.34 H new ATOM 0 HA2 GLY A 6 -1.823 1.968 3.837 1.00 55.30 H new ATOM 0 HA3 GLY A 6 -1.780 2.648 5.452 1.00 55.30 H new ATOM 89 N ARG A 7 -1.828 5.137 4.728 1.00 34.34 N ATOM 90 CA ARG A 7 -2.253 6.471 4.321 1.00 33.53 C ATOM 91 C ARG A 7 -1.081 7.447 4.349 1.00 20.25 C ATOM 92 O ARG A 7 -0.500 7.767 3.312 1.00 30.32 O ATOM 93 CB ARG A 7 -3.372 6.974 5.235 1.00 30.24 C ATOM 94 CG ARG A 7 -4.696 6.256 5.029 1.00 0.15 C ATOM 95 CD ARG A 7 -5.866 7.227 5.054 1.00 42.42 C ATOM 96 NE ARG A 7 -5.955 8.008 3.823 1.00 62.24 N ATOM 97 CZ ARG A 7 -6.468 7.539 2.691 1.00 75.02 C ATOM 98 NH1 ARG A 7 -6.937 6.300 2.635 1.00 60.03 N ATOM 99 NH2 ARG A 7 -6.515 8.310 1.612 1.00 3.41 N ATOM 0 H ARG A 7 -1.506 5.073 5.694 1.00 34.34 H new ATOM 0 HA ARG A 7 -2.628 6.410 3.299 1.00 33.53 H new ATOM 0 HB2 ARG A 7 -3.062 6.856 6.273 1.00 30.24 H new ATOM 0 HB3 ARG A 7 -3.517 8.041 5.065 1.00 30.24 H new ATOM 0 HG2 ARG A 7 -4.680 5.728 4.076 1.00 0.15 H new ATOM 0 HG3 ARG A 7 -4.829 5.505 5.807 1.00 0.15 H new ATOM 0 HD2 ARG A 7 -6.794 6.673 5.200 1.00 42.42 H new ATOM 0 HD3 ARG A 7 -5.760 7.901 5.904 1.00 42.42 H new ATOM 0 HE ARG A 7 -5.604 8.966 3.833 1.00 62.24 H new ATOM 0 HH11 ARG A 7 -6.904 5.704 3.462 1.00 60.03 H new ATOM 0 HH12 ARG A 7 -7.330 5.942 1.764 1.00 60.03 H new ATOM 0 HH21 ARG A 7 -6.157 9.264 1.651 1.00 3.41 H new ATOM 0 HH22 ARG A 7 -6.909 7.948 0.744 1.00 3.41 H new ATOM 113 N LYS A 8 -0.739 7.918 5.544 1.00 65.32 N ATOM 114 CA LYS A 8 0.364 8.857 5.709 1.00 64.00 C ATOM 115 C LYS A 8 1.353 8.356 6.757 1.00 43.12 C ATOM 116 O LYS A 8 1.976 9.148 7.465 1.00 12.41 O ATOM 117 CB LYS A 8 -0.167 10.234 6.111 1.00 15.35 C ATOM 118 CG LYS A 8 -0.855 10.249 7.466 1.00 64.01 C ATOM 119 CD LYS A 8 -2.297 9.783 7.364 1.00 13.04 C ATOM 120 CE LYS A 8 -3.178 10.466 8.399 1.00 1.25 C ATOM 121 NZ LYS A 8 -4.214 11.328 7.765 1.00 65.22 N ATOM 0 H LYS A 8 -1.210 7.664 6.412 1.00 65.32 H new ATOM 0 HA LYS A 8 0.884 8.939 4.754 1.00 64.00 H new ATOM 0 HB2 LYS A 8 0.661 10.943 6.125 1.00 15.35 H new ATOM 0 HB3 LYS A 8 -0.870 10.579 5.352 1.00 15.35 H new ATOM 0 HG2 LYS A 8 -0.312 9.605 8.158 1.00 64.01 H new ATOM 0 HG3 LYS A 8 -0.826 11.257 7.879 1.00 64.01 H new ATOM 0 HD2 LYS A 8 -2.678 9.993 6.365 1.00 13.04 H new ATOM 0 HD3 LYS A 8 -2.342 8.703 7.502 1.00 13.04 H new ATOM 0 HE2 LYS A 8 -3.663 9.711 9.018 1.00 1.25 H new ATOM 0 HE3 LYS A 8 -2.558 11.071 9.061 1.00 1.25 H new ATOM 0 HZ1 LYS A 8 -4.793 11.775 8.504 1.00 65.22 H new ATOM 0 HZ2 LYS A 8 -3.751 12.064 7.195 1.00 65.22 H new ATOM 0 HZ3 LYS A 8 -4.822 10.747 7.153 1.00 65.22 H new ATOM 135 N CYS A 9 1.494 7.038 6.849 1.00 53.51 N ATOM 136 CA CYS A 9 2.408 6.432 7.810 1.00 0.32 C ATOM 137 C CYS A 9 3.448 5.570 7.102 1.00 1.23 C ATOM 138 O CYS A 9 3.380 4.341 7.109 1.00 22.11 O ATOM 139 CB CYS A 9 1.631 5.588 8.822 1.00 44.21 C ATOM 140 SG CYS A 9 0.415 6.520 9.782 1.00 5.30 S ATOM 0 H CYS A 9 0.987 6.369 6.270 1.00 53.51 H new ATOM 0 HA CYS A 9 2.925 7.233 8.338 1.00 0.32 H new ATOM 0 HB2 CYS A 9 1.121 4.784 8.292 1.00 44.21 H new ATOM 0 HB3 CYS A 9 2.338 5.120 9.507 1.00 44.21 H new ATOM 0 HG CYS A 9 -0.192 5.720 10.608 1.00 5.30 H new ATOM 146 N PRO A 10 4.434 6.228 6.474 1.00 1.14 N ATOM 147 CA PRO A 10 5.507 5.542 5.749 1.00 71.43 C ATOM 148 C PRO A 10 6.461 4.806 6.684 1.00 74.33 C ATOM 149 O PRO A 10 6.923 5.363 7.680 1.00 11.21 O ATOM 150 CB PRO A 10 6.235 6.681 5.031 1.00 72.23 C ATOM 151 CG PRO A 10 5.956 7.889 5.857 1.00 22.40 C ATOM 152 CD PRO A 10 4.578 7.693 6.425 1.00 33.20 C ATOM 0 HA PRO A 10 5.119 4.775 5.078 1.00 71.43 H new ATOM 0 HB2 PRO A 10 7.305 6.486 4.963 1.00 72.23 H new ATOM 0 HB3 PRO A 10 5.869 6.805 4.012 1.00 72.23 H new ATOM 0 HG2 PRO A 10 6.694 7.997 6.652 1.00 22.40 H new ATOM 0 HG3 PRO A 10 6.004 8.795 5.252 1.00 22.40 H new ATOM 0 HD2 PRO A 10 4.484 8.139 7.415 1.00 33.20 H new ATOM 0 HD3 PRO A 10 3.815 8.151 5.795 1.00 33.20 H new ATOM 160 N LEU A 11 6.752 3.552 6.357 1.00 72.43 N ATOM 161 CA LEU A 11 7.652 2.739 7.168 1.00 72.24 C ATOM 162 C LEU A 11 8.854 2.277 6.350 1.00 74.51 C ATOM 163 O LEU A 11 9.444 1.233 6.630 1.00 5.44 O ATOM 164 CB LEU A 11 6.908 1.527 7.732 1.00 52.04 C ATOM 165 CG LEU A 11 5.970 0.805 6.764 1.00 60.15 C ATOM 166 CD1 LEU A 11 5.766 -0.639 7.195 1.00 30.02 C ATOM 167 CD2 LEU A 11 4.635 1.530 6.673 1.00 3.21 C ATOM 0 H LEU A 11 6.378 3.076 5.536 1.00 72.43 H new ATOM 0 HA LEU A 11 8.012 3.353 7.994 1.00 72.24 H new ATOM 0 HB2 LEU A 11 7.645 0.810 8.095 1.00 52.04 H new ATOM 0 HB3 LEU A 11 6.327 1.852 8.595 1.00 52.04 H new ATOM 0 HG LEU A 11 6.429 0.806 5.775 1.00 60.15 H new ATOM 0 HD11 LEU A 11 5.096 -1.137 6.494 1.00 30.02 H new ATOM 0 HD12 LEU A 11 6.726 -1.154 7.207 1.00 30.02 H new ATOM 0 HD13 LEU A 11 5.329 -0.662 8.193 1.00 30.02 H new ATOM 0 HD21 LEU A 11 3.981 1.002 5.980 1.00 3.21 H new ATOM 0 HD22 LEU A 11 4.170 1.561 7.658 1.00 3.21 H new ATOM 0 HD23 LEU A 11 4.797 2.547 6.316 1.00 3.21 H new ATOM 179 N PHE A 12 9.212 3.061 5.339 1.00 74.24 N ATOM 180 CA PHE A 12 10.344 2.733 4.481 1.00 62.25 C ATOM 181 C PHE A 12 11.360 3.872 4.461 1.00 35.41 C ATOM 182 O PHE A 12 12.107 4.035 3.498 1.00 50.23 O ATOM 183 CB PHE A 12 9.865 2.438 3.058 1.00 73.42 C ATOM 184 CG PHE A 12 8.490 1.834 3.001 1.00 25.15 C ATOM 185 CD1 PHE A 12 7.377 2.579 3.355 1.00 41.02 C ATOM 186 CD2 PHE A 12 8.312 0.521 2.596 1.00 42.13 C ATOM 187 CE1 PHE A 12 6.111 2.027 3.304 1.00 60.32 C ATOM 188 CE2 PHE A 12 7.049 -0.036 2.542 1.00 33.32 C ATOM 189 CZ PHE A 12 5.947 0.717 2.898 1.00 71.11 C ATOM 0 H PHE A 12 8.734 3.928 5.094 1.00 74.24 H new ATOM 0 HA PHE A 12 10.828 1.844 4.886 1.00 62.25 H new ATOM 0 HB2 PHE A 12 9.871 3.363 2.482 1.00 73.42 H new ATOM 0 HB3 PHE A 12 10.571 1.760 2.579 1.00 73.42 H new ATOM 0 HD1 PHE A 12 7.500 3.603 3.675 1.00 41.02 H new ATOM 0 HD2 PHE A 12 9.170 -0.074 2.319 1.00 42.13 H new ATOM 0 HE1 PHE A 12 5.251 2.619 3.581 1.00 60.32 H new ATOM 0 HE2 PHE A 12 6.923 -1.060 2.222 1.00 33.32 H new ATOM 0 HZ PHE A 12 4.959 0.282 2.859 1.00 71.11 H new ATOM 199 N GLY A 13 11.379 4.658 5.533 1.00 23.55 N ATOM 200 CA GLY A 13 12.305 5.772 5.620 1.00 63.52 C ATOM 201 C GLY A 13 13.752 5.333 5.504 1.00 12.43 C ATOM 202 O GLY A 13 14.200 4.449 6.234 1.00 15.11 O ATOM 0 H GLY A 13 10.770 4.543 6.343 1.00 23.55 H new ATOM 0 HA2 GLY A 13 12.081 6.489 4.830 1.00 63.52 H new ATOM 0 HA3 GLY A 13 12.160 6.288 6.569 1.00 63.52 H new TER 206 GLY A 13