USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 127 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 LEU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.073 USER MOD Single : A 6 LYS NZ :NH3+ -116:sc= -0.345 (180deg=-0.564) USER MOD Single : A 7 LYS NZ :NH3+ 164:sc= -0.0125 (180deg=-0.264) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 2.195 0.110 1.031 1.00 70.24 N ATOM 2 CA LEU A 1 2.903 0.293 -0.232 1.00 10.33 C ATOM 3 C LEU A 1 2.713 -0.915 -1.143 1.00 64.10 C ATOM 4 O LEU A 1 3.093 -2.034 -0.796 1.00 13.44 O ATOM 5 CB LEU A 1 4.393 0.524 0.026 1.00 62.45 C ATOM 6 CG LEU A 1 5.036 1.680 -0.741 1.00 53.03 C ATOM 7 CD1 LEU A 1 4.740 1.564 -2.229 1.00 22.14 C ATOM 8 CD2 LEU A 1 4.546 3.016 -0.201 1.00 70.31 C ATOM 0 H1 LEU A 1 2.339 0.945 1.634 1.00 70.24 H new ATOM 0 H2 LEU A 1 1.179 -0.011 0.845 1.00 70.24 H new ATOM 0 H3 LEU A 1 2.562 -0.734 1.515 1.00 70.24 H new ATOM 0 HA LEU A 1 2.487 1.168 -0.731 1.00 10.33 H new ATOM 0 HB2 LEU A 1 4.534 0.699 1.093 1.00 62.45 H new ATOM 0 HB3 LEU A 1 4.930 -0.392 -0.220 1.00 62.45 H new ATOM 0 HG LEU A 1 6.116 1.628 -0.601 1.00 53.03 H new ATOM 0 HD11 LEU A 1 5.206 2.395 -2.758 1.00 22.14 H new ATOM 0 HD12 LEU A 1 5.140 0.623 -2.607 1.00 22.14 H new ATOM 0 HD13 LEU A 1 3.662 1.590 -2.389 1.00 22.14 H new ATOM 0 HD21 LEU A 1 5.014 3.827 -0.758 1.00 70.31 H new ATOM 0 HD22 LEU A 1 3.463 3.078 -0.310 1.00 70.31 H new ATOM 0 HD23 LEU A 1 4.809 3.101 0.853 1.00 70.31 H new ATOM 20 N VAL A 2 2.126 -0.682 -2.312 1.00 53.43 N ATOM 21 CA VAL A 2 1.889 -1.750 -3.276 1.00 32.14 C ATOM 22 C VAL A 2 2.630 -1.487 -4.582 1.00 13.33 C ATOM 23 O VAL A 2 2.758 -2.375 -5.425 1.00 14.23 O ATOM 24 CB VAL A 2 0.387 -1.914 -3.574 1.00 54.43 C ATOM 25 CG1 VAL A 2 -0.155 -0.680 -4.280 1.00 11.21 C ATOM 26 CG2 VAL A 2 0.142 -3.164 -4.406 1.00 2.22 C ATOM 0 H VAL A 2 1.805 0.238 -2.615 1.00 53.43 H new ATOM 0 HA VAL A 2 2.265 -2.670 -2.828 1.00 32.14 H new ATOM 0 HB VAL A 2 -0.143 -2.025 -2.628 1.00 54.43 H new ATOM 0 HG11 VAL A 2 -1.218 -0.814 -4.483 1.00 11.21 H new ATOM 0 HG12 VAL A 2 -0.014 0.194 -3.644 1.00 11.21 H new ATOM 0 HG13 VAL A 2 0.378 -0.535 -5.220 1.00 11.21 H new ATOM 0 HG21 VAL A 2 -0.925 -3.264 -4.607 1.00 2.22 H new ATOM 0 HG22 VAL A 2 0.683 -3.085 -5.349 1.00 2.22 H new ATOM 0 HG23 VAL A 2 0.492 -4.040 -3.859 1.00 2.22 H new ATOM 36 N ARG A 3 3.117 -0.261 -4.742 1.00 53.45 N ATOM 37 CA ARG A 3 3.845 0.120 -5.947 1.00 12.53 C ATOM 38 C ARG A 3 5.124 -0.699 -6.091 1.00 0.14 C ATOM 39 O ARG A 3 5.236 -1.543 -6.980 1.00 33.33 O ATOM 40 CB ARG A 3 4.183 1.612 -5.913 1.00 51.14 C ATOM 41 CG ARG A 3 3.071 2.501 -6.446 1.00 72.42 C ATOM 42 CD ARG A 3 1.824 2.413 -5.580 1.00 3.14 C ATOM 43 NE ARG A 3 1.085 3.672 -5.556 1.00 13.21 N ATOM 44 CZ ARG A 3 1.464 4.734 -4.854 1.00 43.44 C ATOM 45 NH1 ARG A 3 2.569 4.690 -4.123 1.00 65.33 N ATOM 46 NH2 ARG A 3 0.738 5.845 -4.884 1.00 22.42 N ATOM 0 H ARG A 3 3.021 0.485 -4.053 1.00 53.45 H new ATOM 0 HA ARG A 3 3.206 -0.082 -6.807 1.00 12.53 H new ATOM 0 HB2 ARG A 3 4.408 1.902 -4.886 1.00 51.14 H new ATOM 0 HB3 ARG A 3 5.086 1.785 -6.498 1.00 51.14 H new ATOM 0 HG2 ARG A 3 3.416 3.534 -6.484 1.00 72.42 H new ATOM 0 HG3 ARG A 3 2.827 2.208 -7.467 1.00 72.42 H new ATOM 0 HD2 ARG A 3 1.177 1.620 -5.955 1.00 3.14 H new ATOM 0 HD3 ARG A 3 2.107 2.139 -4.564 1.00 3.14 H new ATOM 0 HE ARG A 3 0.230 3.740 -6.109 1.00 13.21 H new ATOM 0 HH11 ARG A 3 3.131 3.839 -4.099 1.00 65.33 H new ATOM 0 HH12 ARG A 3 2.857 5.507 -3.585 1.00 65.33 H new ATOM 0 HH21 ARG A 3 -0.112 5.884 -5.447 1.00 22.42 H new ATOM 0 HH22 ARG A 3 1.030 6.660 -4.344 1.00 22.42 H new ATOM 60 N TYR A 4 6.086 -0.443 -5.211 1.00 61.21 N ATOM 61 CA TYR A 4 7.358 -1.155 -5.242 1.00 5.51 C ATOM 62 C TYR A 4 7.225 -2.537 -4.612 1.00 31.54 C ATOM 63 O TYR A 4 7.308 -3.557 -5.297 1.00 53.05 O ATOM 64 CB TYR A 4 8.434 -0.350 -4.510 1.00 62.12 C ATOM 65 CG TYR A 4 8.424 1.123 -4.850 1.00 4.23 C ATOM 66 CD1 TYR A 4 9.139 1.611 -5.937 1.00 74.31 C ATOM 67 CD2 TYR A 4 7.700 2.028 -4.083 1.00 72.22 C ATOM 68 CE1 TYR A 4 9.133 2.956 -6.250 1.00 51.13 C ATOM 69 CE2 TYR A 4 7.687 3.375 -4.390 1.00 22.21 C ATOM 70 CZ TYR A 4 8.406 3.834 -5.474 1.00 13.10 C ATOM 71 OH TYR A 4 8.396 5.175 -5.784 1.00 23.24 O ATOM 0 H TYR A 4 6.009 0.252 -4.468 1.00 61.21 H new ATOM 0 HA TYR A 4 7.651 -1.278 -6.285 1.00 5.51 H new ATOM 0 HB2 TYR A 4 8.295 -0.467 -3.435 1.00 62.12 H new ATOM 0 HB3 TYR A 4 9.413 -0.764 -4.752 1.00 62.12 H new ATOM 0 HD1 TYR A 4 9.709 0.927 -6.548 1.00 74.31 H new ATOM 0 HD2 TYR A 4 7.138 1.672 -3.232 1.00 72.22 H new ATOM 0 HE1 TYR A 4 9.695 3.318 -7.098 1.00 51.13 H new ATOM 0 HE2 TYR A 4 7.117 4.065 -3.785 1.00 22.21 H new ATOM 0 HH TYR A 4 7.835 5.655 -5.140 1.00 23.24 H new ATOM 81 N THR A 5 7.017 -2.565 -3.299 1.00 13.22 N ATOM 82 CA THR A 5 6.872 -3.821 -2.574 1.00 13.21 C ATOM 83 C THR A 5 5.851 -3.692 -1.449 1.00 54.15 C ATOM 84 O THR A 5 5.623 -2.601 -0.925 1.00 70.51 O ATOM 85 CB THR A 5 8.215 -4.286 -1.981 1.00 43.51 C ATOM 86 OG1 THR A 5 8.090 -5.616 -1.466 1.00 53.14 O ATOM 87 CG2 THR A 5 8.671 -3.348 -0.873 1.00 32.43 C ATOM 0 H THR A 5 6.945 -1.731 -2.716 1.00 13.22 H new ATOM 0 HA THR A 5 6.525 -4.562 -3.294 1.00 13.21 H new ATOM 0 HB THR A 5 8.961 -4.274 -2.776 1.00 43.51 H new ATOM 0 HG1 THR A 5 8.949 -5.904 -1.092 1.00 53.14 H new ATOM 0 HG21 THR A 5 9.622 -3.697 -0.469 1.00 32.43 H new ATOM 0 HG22 THR A 5 8.795 -2.343 -1.275 1.00 32.43 H new ATOM 0 HG23 THR A 5 7.924 -3.332 -0.079 1.00 32.43 H new ATOM 95 N LYS A 6 5.238 -4.812 -1.082 1.00 75.11 N ATOM 96 CA LYS A 6 4.241 -4.826 -0.018 1.00 1.23 C ATOM 97 C LYS A 6 4.783 -4.160 1.243 1.00 32.13 C ATOM 98 O LYS A 6 4.029 -3.579 2.024 1.00 32.43 O ATOM 99 CB LYS A 6 3.817 -6.263 0.293 1.00 1.05 C ATOM 100 CG LYS A 6 2.652 -6.750 -0.551 1.00 12.45 C ATOM 101 CD LYS A 6 1.324 -6.542 0.159 1.00 43.30 C ATOM 102 CE LYS A 6 0.962 -5.067 0.242 1.00 13.13 C ATOM 103 NZ LYS A 6 0.819 -4.454 -1.107 1.00 51.23 N ATOM 0 H LYS A 6 5.414 -5.723 -1.506 1.00 75.11 H new ATOM 0 HA LYS A 6 3.372 -4.264 -0.360 1.00 1.23 H new ATOM 0 HB2 LYS A 6 4.669 -6.926 0.138 1.00 1.05 H new ATOM 0 HB3 LYS A 6 3.546 -6.333 1.346 1.00 1.05 H new ATOM 0 HG2 LYS A 6 2.644 -6.219 -1.503 1.00 12.45 H new ATOM 0 HG3 LYS A 6 2.783 -7.808 -0.778 1.00 12.45 H new ATOM 0 HD2 LYS A 6 0.539 -7.081 -0.371 1.00 43.30 H new ATOM 0 HD3 LYS A 6 1.377 -6.962 1.163 1.00 43.30 H new ATOM 0 HE2 LYS A 6 0.029 -4.953 0.794 1.00 13.13 H new ATOM 0 HE3 LYS A 6 1.731 -4.535 0.803 1.00 13.13 H new ATOM 0 HZ1 LYS A 6 1.548 -3.723 -1.235 1.00 51.23 H new ATOM 0 HZ2 LYS A 6 0.932 -5.188 -1.835 1.00 51.23 H new ATOM 0 HZ3 LYS A 6 -0.123 -4.022 -1.194 1.00 51.23 H new ATOM 117 N LYS A 7 6.095 -4.247 1.436 1.00 53.23 N ATOM 118 CA LYS A 7 6.739 -3.651 2.600 1.00 13.21 C ATOM 119 C LYS A 7 7.231 -2.241 2.288 1.00 60.34 C ATOM 120 O LYS A 7 7.001 -1.720 1.196 1.00 35.14 O ATOM 121 CB LYS A 7 7.910 -4.521 3.062 1.00 51.20 C ATOM 122 CG LYS A 7 7.513 -5.949 3.393 1.00 21.11 C ATOM 123 CD LYS A 7 7.670 -6.242 4.876 1.00 42.02 C ATOM 124 CE LYS A 7 6.665 -5.461 5.708 1.00 51.31 C ATOM 125 NZ LYS A 7 5.265 -5.881 5.424 1.00 14.43 N ATOM 0 H LYS A 7 6.733 -4.725 0.800 1.00 53.23 H new ATOM 0 HA LYS A 7 6.002 -3.590 3.400 1.00 13.21 H new ATOM 0 HB2 LYS A 7 8.671 -4.536 2.282 1.00 51.20 H new ATOM 0 HB3 LYS A 7 8.365 -4.066 3.942 1.00 51.20 H new ATOM 0 HG2 LYS A 7 6.478 -6.118 3.095 1.00 21.11 H new ATOM 0 HG3 LYS A 7 8.128 -6.641 2.817 1.00 21.11 H new ATOM 0 HD2 LYS A 7 7.539 -7.310 5.053 1.00 42.02 H new ATOM 0 HD3 LYS A 7 8.682 -5.988 5.193 1.00 42.02 H new ATOM 0 HE2 LYS A 7 6.880 -5.605 6.767 1.00 51.31 H new ATOM 0 HE3 LYS A 7 6.773 -4.396 5.503 1.00 51.31 H new ATOM 0 HZ1 LYS A 7 4.639 -5.537 6.180 1.00 14.43 H new ATOM 0 HZ2 LYS A 7 4.960 -5.481 4.514 1.00 14.43 H new ATOM 0 HZ3 LYS A 7 5.216 -6.919 5.379 1.00 14.43 H new ATOM 139 N VAL A 8 7.911 -1.630 3.252 1.00 45.51 N ATOM 140 CA VAL A 8 8.439 -0.281 3.078 1.00 32.34 C ATOM 141 C VAL A 8 9.253 -0.171 1.794 1.00 12.31 C ATOM 142 O VAL A 8 10.097 -1.014 1.490 1.00 4.55 O ATOM 143 CB VAL A 8 9.322 0.134 4.270 1.00 33.32 C ATOM 144 CG1 VAL A 8 10.470 -0.847 4.451 1.00 44.21 C ATOM 145 CG2 VAL A 8 9.844 1.550 4.078 1.00 34.35 C ATOM 0 H VAL A 8 8.110 -2.047 4.162 1.00 45.51 H new ATOM 0 HA VAL A 8 7.582 0.390 3.020 1.00 32.34 H new ATOM 0 HB VAL A 8 8.714 0.115 5.175 1.00 33.32 H new ATOM 0 HG11 VAL A 8 11.083 -0.538 5.298 1.00 44.21 H new ATOM 0 HG12 VAL A 8 10.071 -1.844 4.637 1.00 44.21 H new ATOM 0 HG13 VAL A 8 11.080 -0.863 3.548 1.00 44.21 H new ATOM 0 HG21 VAL A 8 10.466 1.827 4.929 1.00 34.35 H new ATOM 0 HG22 VAL A 8 10.437 1.599 3.165 1.00 34.35 H new ATOM 0 HG23 VAL A 8 9.004 2.240 4.003 1.00 34.35 H new ATOM 155 N PRO A 9 8.995 0.894 1.020 1.00 1.12 N ATOM 156 CA PRO A 9 9.694 1.141 -0.244 1.00 44.52 C ATOM 157 C PRO A 9 11.155 1.525 -0.033 1.00 41.24 C ATOM 158 O PRO A 9 11.458 2.643 0.384 1.00 70.43 O ATOM 159 CB PRO A 9 8.918 2.310 -0.856 1.00 74.35 C ATOM 160 CG PRO A 9 8.305 3.009 0.308 1.00 75.54 C ATOM 161 CD PRO A 9 8.002 1.939 1.320 1.00 33.22 C ATOM 0 HA PRO A 9 9.721 0.252 -0.875 1.00 44.52 H new ATOM 0 HB2 PRO A 9 9.578 2.974 -1.414 1.00 74.35 H new ATOM 0 HB3 PRO A 9 8.157 1.958 -1.552 1.00 74.35 H new ATOM 0 HG2 PRO A 9 8.987 3.754 0.719 1.00 75.54 H new ATOM 0 HG3 PRO A 9 7.397 3.536 0.013 1.00 75.54 H new ATOM 0 HD2 PRO A 9 8.105 2.310 2.340 1.00 33.22 H new ATOM 0 HD3 PRO A 9 6.983 1.566 1.218 1.00 33.22 H new ATOM 169 N GLN A 10 12.055 0.592 -0.325 1.00 23.12 N ATOM 170 CA GLN A 10 13.484 0.834 -0.166 1.00 65.24 C ATOM 171 C GLN A 10 14.267 0.265 -1.345 1.00 71.34 C ATOM 172 O GLN A 10 13.685 -0.144 -2.350 1.00 63.34 O ATOM 173 CB GLN A 10 13.986 0.216 1.140 1.00 61.22 C ATOM 174 CG GLN A 10 14.719 1.200 2.037 1.00 43.35 C ATOM 175 CD GLN A 10 14.610 0.844 3.506 1.00 3.10 C ATOM 176 OE1 GLN A 10 14.829 -0.303 3.897 1.00 43.14 O ATOM 177 NE2 GLN A 10 14.270 1.828 4.330 1.00 4.23 N ATOM 0 H GLN A 10 11.820 -0.338 -0.673 1.00 23.12 H new ATOM 0 HA GLN A 10 13.642 1.912 -0.134 1.00 65.24 H new ATOM 0 HB2 GLN A 10 13.138 -0.198 1.686 1.00 61.22 H new ATOM 0 HB3 GLN A 10 14.651 -0.615 0.907 1.00 61.22 H new ATOM 0 HG2 GLN A 10 15.771 1.232 1.752 1.00 43.35 H new ATOM 0 HG3 GLN A 10 14.316 2.200 1.879 1.00 43.35 H new ATOM 0 HE21 GLN A 10 14.098 2.764 3.963 1.00 4.23 H new ATOM 0 HE22 GLN A 10 14.181 1.648 5.330 1.00 4.23 H new ATOM 186 N VAL A 11 15.590 0.242 -1.216 1.00 33.33 N ATOM 187 CA VAL A 11 16.452 -0.278 -2.270 1.00 43.11 C ATOM 188 C VAL A 11 16.051 -1.696 -2.660 1.00 33.14 C ATOM 189 O VAL A 11 16.176 -2.091 -3.819 1.00 32.54 O ATOM 190 CB VAL A 11 17.931 -0.275 -1.838 1.00 73.01 C ATOM 191 CG1 VAL A 11 18.418 1.148 -1.611 1.00 30.12 C ATOM 192 CG2 VAL A 11 18.121 -1.119 -0.587 1.00 3.12 C ATOM 0 H VAL A 11 16.088 0.578 -0.391 1.00 33.33 H new ATOM 0 HA VAL A 11 16.331 0.380 -3.131 1.00 43.11 H new ATOM 0 HB VAL A 11 18.527 -0.713 -2.638 1.00 73.01 H new ATOM 0 HG11 VAL A 11 19.464 1.130 -1.307 1.00 30.12 H new ATOM 0 HG12 VAL A 11 18.318 1.718 -2.535 1.00 30.12 H new ATOM 0 HG13 VAL A 11 17.821 1.617 -0.829 1.00 30.12 H new ATOM 0 HG21 VAL A 11 19.171 -1.106 -0.295 1.00 3.12 H new ATOM 0 HG22 VAL A 11 17.515 -0.712 0.222 1.00 3.12 H new ATOM 0 HG23 VAL A 11 17.813 -2.145 -0.790 1.00 3.12 H new ATOM 202 N SER A 12 15.567 -2.458 -1.683 1.00 42.43 N ATOM 203 CA SER A 12 15.150 -3.834 -1.923 1.00 32.10 C ATOM 204 C SER A 12 13.724 -3.883 -2.465 1.00 3.04 C ATOM 205 O SER A 12 12.863 -3.107 -2.051 1.00 14.34 O ATOM 206 CB SER A 12 15.245 -4.650 -0.633 1.00 24.34 C ATOM 207 OG SER A 12 16.446 -4.364 0.064 1.00 14.23 O ATOM 0 H SER A 12 15.454 -2.145 -0.719 1.00 42.43 H new ATOM 0 HA SER A 12 15.819 -4.266 -2.668 1.00 32.10 H new ATOM 0 HB2 SER A 12 14.389 -4.429 0.005 1.00 24.34 H new ATOM 0 HB3 SER A 12 15.201 -5.714 -0.868 1.00 24.34 H new ATOM 0 HG SER A 12 16.482 -4.897 0.886 1.00 14.23 H new ATOM 213 N THR A 13 13.482 -4.802 -3.394 1.00 44.15 N ATOM 214 CA THR A 13 12.163 -4.953 -3.995 1.00 0.12 C ATOM 215 C THR A 13 12.058 -6.262 -4.768 1.00 75.14 C ATOM 216 O THR A 13 13.059 -6.864 -5.157 1.00 32.24 O ATOM 217 CB THR A 13 11.840 -3.782 -4.942 1.00 73.34 C ATOM 218 OG1 THR A 13 13.052 -3.186 -5.415 1.00 44.53 O ATOM 219 CG2 THR A 13 10.994 -2.733 -4.237 1.00 74.13 C ATOM 0 H THR A 13 14.183 -5.454 -3.747 1.00 44.15 H new ATOM 0 HA THR A 13 11.442 -4.959 -3.178 1.00 0.12 H new ATOM 0 HB THR A 13 11.274 -4.173 -5.788 1.00 73.34 H new ATOM 0 HG1 THR A 13 12.838 -2.443 -6.018 1.00 44.53 H new ATOM 0 HG21 THR A 13 10.779 -1.916 -4.926 1.00 74.13 H new ATOM 0 HG22 THR A 13 10.059 -3.183 -3.905 1.00 74.13 H new ATOM 0 HG23 THR A 13 11.537 -2.347 -3.375 1.00 74.13 H new ATOM 227 N PRO A 14 10.816 -6.715 -5.000 1.00 25.32 N ATOM 228 CA PRO A 14 10.551 -7.958 -5.731 1.00 11.13 C ATOM 229 C PRO A 14 10.891 -7.843 -7.213 1.00 13.23 C ATOM 230 O PRO A 14 11.286 -6.778 -7.689 1.00 71.24 O ATOM 231 CB PRO A 14 9.046 -8.166 -5.542 1.00 22.04 C ATOM 232 CG PRO A 14 8.502 -6.800 -5.302 1.00 60.05 C ATOM 233 CD PRO A 14 9.577 -6.049 -4.566 1.00 72.13 C ATOM 0 HA PRO A 14 11.159 -8.785 -5.364 1.00 11.13 H new ATOM 0 HB2 PRO A 14 8.596 -8.622 -6.424 1.00 22.04 H new ATOM 0 HB3 PRO A 14 8.840 -8.828 -4.700 1.00 22.04 H new ATOM 0 HG2 PRO A 14 8.256 -6.307 -6.243 1.00 60.05 H new ATOM 0 HG3 PRO A 14 7.584 -6.843 -4.715 1.00 60.05 H new ATOM 0 HD2 PRO A 14 9.578 -4.990 -4.826 1.00 72.13 H new ATOM 0 HD3 PRO A 14 9.444 -6.112 -3.486 1.00 72.13 H new