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+ 170:sc= -1.97 (180deg=-2.18) 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 1.146 -0.449 0.476 1.00 13.15 N ATOM 2 CA VAL A 1 1.802 -0.430 -0.825 1.00 44.21 C ATOM 3 C VAL A 1 2.840 -1.541 -0.933 1.00 64.14 C ATOM 4 O VAL A 1 2.819 -2.334 -1.874 1.00 25.41 O ATOM 5 CB VAL A 1 2.487 0.925 -1.088 1.00 62.44 C ATOM 6 CG1 VAL A 1 3.247 0.892 -2.405 1.00 63.35 C ATOM 7 CG2 VAL A 1 1.463 2.049 -1.082 1.00 53.15 C ATOM 0 H1 VAL A 1 0.572 0.411 0.588 1.00 13.15 H new ATOM 0 H2 VAL A 1 0.533 -1.286 0.543 1.00 13.15 H new ATOM 0 H3 VAL A 1 1.865 -0.485 1.227 1.00 13.15 H new ATOM 0 HA VAL A 1 1.026 -0.588 -1.574 1.00 44.21 H new ATOM 0 HB VAL A 1 3.203 1.112 -0.288 1.00 62.44 H new ATOM 0 HG11 VAL A 1 3.724 1.857 -2.574 1.00 63.35 H new ATOM 0 HG12 VAL A 1 4.008 0.113 -2.366 1.00 63.35 H new ATOM 0 HG13 VAL A 1 2.554 0.682 -3.220 1.00 63.35 H new ATOM 0 HG21 VAL A 1 1.964 2.999 -1.269 1.00 53.15 H new ATOM 0 HG22 VAL A 1 0.722 1.870 -1.861 1.00 53.15 H new ATOM 0 HG23 VAL A 1 0.968 2.085 -0.112 1.00 53.15 H new ATOM 17 N ALA A 2 3.748 -1.593 0.036 1.00 14.55 N ATOM 18 CA ALA A 2 4.793 -2.608 0.052 1.00 73.42 C ATOM 19 C ALA A 2 4.720 -3.452 1.320 1.00 33.00 C ATOM 20 O ALA A 2 4.613 -4.677 1.257 1.00 52.12 O ATOM 21 CB ALA A 2 6.163 -1.958 -0.074 1.00 34.32 C ATOM 0 H ALA A 2 3.780 -0.943 0.821 1.00 14.55 H new ATOM 0 HA ALA A 2 4.637 -3.268 -0.801 1.00 73.42 H new ATOM 0 HB1 ALA A 2 6.934 -2.728 -0.061 1.00 34.32 H new ATOM 0 HB2 ALA A 2 6.219 -1.405 -1.012 1.00 34.32 H new ATOM 0 HB3 ALA A 2 6.319 -1.274 0.760 1.00 34.32 H new ATOM 27 N ARG A 3 4.779 -2.789 2.470 1.00 33.14 N ATOM 28 CA ARG A 3 4.721 -3.479 3.753 1.00 2.15 C ATOM 29 C ARG A 3 3.532 -2.995 4.578 1.00 73.21 C ATOM 30 O ARG A 3 2.533 -3.700 4.719 1.00 64.12 O ATOM 31 CB ARG A 3 6.019 -3.259 4.533 1.00 31.23 C ATOM 32 CG ARG A 3 7.168 -4.136 4.063 1.00 32.32 C ATOM 33 CD ARG A 3 8.487 -3.380 4.075 1.00 30.02 C ATOM 34 NE ARG A 3 9.360 -3.784 2.976 1.00 33.41 N ATOM 35 CZ ARG A 3 10.589 -3.311 2.801 1.00 34.44 C ATOM 36 NH1 ARG A 3 11.087 -2.423 3.649 1.00 2.54 N ATOM 37 NH2 ARG A 3 11.322 -3.728 1.777 1.00 73.11 N ATOM 0 H ARG A 3 4.867 -1.775 2.540 1.00 33.14 H new ATOM 0 HA ARG A 3 4.597 -4.544 3.559 1.00 2.15 H new ATOM 0 HB2 ARG A 3 6.312 -2.213 4.446 1.00 31.23 H new ATOM 0 HB3 ARG A 3 5.835 -3.452 5.590 1.00 31.23 H new ATOM 0 HG2 ARG A 3 7.244 -5.013 4.706 1.00 32.32 H new ATOM 0 HG3 ARG A 3 6.963 -4.496 3.055 1.00 32.32 H new ATOM 0 HD2 ARG A 3 8.292 -2.310 4.008 1.00 30.02 H new ATOM 0 HD3 ARG A 3 8.995 -3.553 5.024 1.00 30.02 H new ATOM 0 HE ARG A 3 9.007 -4.467 2.306 1.00 33.41 H new ATOM 0 HH11 ARG A 3 10.526 -2.101 4.438 1.00 2.54 H new ATOM 0 HH12 ARG A 3 12.031 -2.061 3.513 1.00 2.54 H new ATOM 0 HH21 ARG A 3 10.942 -4.412 1.123 1.00 73.11 H new ATOM 0 HH22 ARG A 3 12.266 -3.364 1.644 1.00 73.11 H new ATOM 51 N GLY A 4 3.647 -1.787 5.121 1.00 32.13 N ATOM 52 CA GLY A 4 2.575 -1.230 5.925 1.00 34.24 C ATOM 53 C GLY A 4 2.006 0.043 5.331 1.00 12.14 C ATOM 54 O GLY A 4 1.115 0.663 5.913 1.00 61.13 O ATOM 0 H GLY A 4 4.463 -1.184 5.018 1.00 32.13 H new ATOM 0 HA2 GLY A 4 1.779 -1.968 6.025 1.00 34.24 H new ATOM 0 HA3 GLY A 4 2.947 -1.024 6.929 1.00 34.24 H new ATOM 58 N TRP A 5 2.522 0.435 4.172 1.00 32.12 N ATOM 59 CA TRP A 5 2.060 1.644 3.500 1.00 3.43 C ATOM 60 C TRP A 5 0.543 1.641 3.354 1.00 33.32 C ATOM 61 O TRP A 5 0.005 1.122 2.377 1.00 70.01 O ATOM 62 CB TRP A 5 2.717 1.771 2.125 1.00 61.53 C ATOM 63 CG TRP A 5 3.334 3.115 1.882 1.00 73.12 C ATOM 64 CD1 TRP A 5 4.442 3.385 1.131 1.00 23.52 C ATOM 65 CD2 TRP A 5 2.877 4.372 2.393 1.00 24.12 C ATOM 66 NE1 TRP A 5 4.703 4.734 1.145 1.00 33.42 N ATOM 67 CE2 TRP A 5 3.757 5.361 1.912 1.00 53.55 C ATOM 68 CE3 TRP A 5 1.811 4.758 3.209 1.00 12.21 C ATOM 69 CZ2 TRP A 5 3.601 6.710 2.221 1.00 33.11 C ATOM 70 CZ3 TRP A 5 1.658 6.097 3.516 1.00 75.14 C ATOM 71 CH2 TRP A 5 2.548 7.060 3.022 1.00 32.21 C ATOM 0 H TRP A 5 3.260 -0.066 3.678 1.00 32.12 H new ATOM 0 HA TRP A 5 2.345 2.500 4.111 1.00 3.43 H new ATOM 0 HB2 TRP A 5 3.485 1.004 2.025 1.00 61.53 H new ATOM 0 HB3 TRP A 5 1.971 1.577 1.355 1.00 61.53 H new ATOM 0 HD1 TRP A 5 5.027 2.647 0.603 1.00 23.52 H new ATOM 0 HE1 TRP A 5 5.475 5.194 0.663 1.00 33.42 H new ATOM 0 HE3 TRP A 5 1.119 4.023 3.593 1.00 12.21 H new ATOM 0 HZ2 TRP A 5 4.287 7.453 1.842 1.00 33.11 H new ATOM 0 HZ3 TRP A 5 0.838 6.406 4.148 1.00 75.14 H new ATOM 0 HH2 TRP A 5 2.400 8.099 3.278 1.00 32.21 H new ATOM 82 N GLY A 6 -0.143 2.223 4.333 1.00 55.30 N ATOM 83 CA GLY A 6 -1.593 2.276 4.293 1.00 32.43 C ATOM 84 C GLY A 6 -2.110 3.560 3.676 1.00 73.21 C ATOM 85 O GLY A 6 -2.469 3.590 2.499 1.00 71.24 O ATOM 0 H GLY A 6 0.279 2.659 5.153 1.00 55.30 H new ATOM 0 HA2 GLY A 6 -1.969 1.426 3.723 1.00 32.43 H new ATOM 0 HA3 GLY A 6 -1.985 2.180 5.306 1.00 32.43 H new ATOM 89 N ARG A 7 -2.150 4.623 4.472 1.00 14.11 N ATOM 90 CA ARG A 7 -2.630 5.915 3.997 1.00 14.35 C ATOM 91 C ARG A 7 -1.512 6.953 4.022 1.00 41.13 C ATOM 92 O ARG A 7 -0.929 7.278 2.987 1.00 10.21 O ATOM 93 CB ARG A 7 -3.803 6.394 4.855 1.00 33.10 C ATOM 94 CG ARG A 7 -4.154 7.858 4.645 1.00 60.21 C ATOM 95 CD ARG A 7 -5.653 8.053 4.476 1.00 44.02 C ATOM 96 NE ARG A 7 -5.964 9.227 3.665 1.00 64.14 N ATOM 97 CZ ARG A 7 -5.776 9.283 2.351 1.00 72.03 C ATOM 98 NH1 ARG A 7 -5.282 8.237 1.703 1.00 32.10 N ATOM 99 NH2 ARG A 7 -6.084 10.387 1.682 1.00 43.00 N ATOM 0 H ARG A 7 -1.856 4.615 5.449 1.00 14.11 H new ATOM 0 HA ARG A 7 -2.967 5.793 2.968 1.00 14.35 H new ATOM 0 HB2 ARG A 7 -4.678 5.784 4.632 1.00 33.10 H new ATOM 0 HB3 ARG A 7 -3.562 6.234 5.906 1.00 33.10 H new ATOM 0 HG2 ARG A 7 -3.804 8.443 5.495 1.00 60.21 H new ATOM 0 HG3 ARG A 7 -3.635 8.235 3.763 1.00 60.21 H new ATOM 0 HD2 ARG A 7 -6.084 7.166 4.011 1.00 44.02 H new ATOM 0 HD3 ARG A 7 -6.118 8.156 5.456 1.00 44.02 H new ATOM 0 HE ARG A 7 -6.346 10.049 4.133 1.00 64.14 H new ATOM 0 HH11 ARG A 7 -5.045 7.386 2.213 1.00 32.10 H new ATOM 0 HH12 ARG A 7 -5.139 8.283 0.694 1.00 32.10 H new ATOM 0 HH21 ARG A 7 -6.465 11.193 2.177 1.00 43.00 H new ATOM 0 HH22 ARG A 7 -5.939 10.429 0.673 1.00 43.00 H new ATOM 113 N LYS A 8 -1.218 7.470 5.210 1.00 44.33 N ATOM 114 CA LYS A 8 -0.169 8.471 5.371 1.00 71.34 C ATOM 115 C LYS A 8 0.820 8.052 6.453 1.00 5.44 C ATOM 116 O LYS A 8 1.390 8.896 7.146 1.00 1.44 O ATOM 117 CB LYS A 8 -0.781 9.829 5.721 1.00 20.11 C ATOM 118 CG LYS A 8 -1.791 9.767 6.854 1.00 73.25 C ATOM 119 CD LYS A 8 -1.112 9.826 8.211 1.00 4.42 C ATOM 120 CE LYS A 8 -1.972 10.554 9.234 1.00 65.44 C ATOM 121 NZ LYS A 8 -1.886 9.922 10.580 1.00 51.34 N ATOM 0 H LYS A 8 -1.691 7.213 6.076 1.00 44.33 H new ATOM 0 HA LYS A 8 0.368 8.555 4.426 1.00 71.34 H new ATOM 0 HB2 LYS A 8 0.018 10.518 5.995 1.00 20.11 H new ATOM 0 HB3 LYS A 8 -1.266 10.239 4.835 1.00 20.11 H new ATOM 0 HG2 LYS A 8 -2.494 10.595 6.762 1.00 73.25 H new ATOM 0 HG3 LYS A 8 -2.370 8.847 6.776 1.00 73.25 H new ATOM 0 HD2 LYS A 8 -0.907 8.814 8.561 1.00 4.42 H new ATOM 0 HD3 LYS A 8 -0.151 10.331 8.116 1.00 4.42 H new ATOM 0 HE2 LYS A 8 -1.655 11.595 9.300 1.00 65.44 H new ATOM 0 HE3 LYS A 8 -3.010 10.557 8.900 1.00 65.44 H new ATOM 0 HZ1 LYS A 8 -2.485 10.447 11.249 1.00 51.34 H new ATOM 0 HZ2 LYS A 8 -2.212 8.936 10.522 1.00 51.34 H new ATOM 0 HZ3 LYS A 8 -0.900 9.941 10.910 1.00 51.34 H new ATOM 135 N CYS A 9 1.021 6.747 6.592 1.00 21.25 N ATOM 136 CA CYS A 9 1.943 6.217 7.591 1.00 60.10 C ATOM 137 C CYS A 9 3.038 5.384 6.932 1.00 0.23 C ATOM 138 O CYS A 9 3.031 4.154 6.982 1.00 4.11 O ATOM 139 CB CYS A 9 1.187 5.369 8.615 1.00 73.14 C ATOM 140 SG CYS A 9 0.271 6.333 9.839 1.00 15.24 S ATOM 0 H CYS A 9 0.558 6.036 6.026 1.00 21.25 H new ATOM 0 HA CYS A 9 2.410 7.059 8.102 1.00 60.10 H new ATOM 0 HB2 CYS A 9 0.491 4.716 8.088 1.00 73.14 H new ATOM 0 HB3 CYS A 9 1.898 4.725 9.133 1.00 73.14 H new ATOM 0 HG CYS A 9 -0.337 5.528 10.659 1.00 15.24 H new ATOM 146 N PRO A 10 4.002 6.069 6.298 1.00 34.31 N ATOM 147 CA PRO A 10 5.121 5.412 5.616 1.00 11.40 C ATOM 148 C PRO A 10 6.092 4.759 6.593 1.00 22.20 C ATOM 149 O PRO A 10 6.504 5.372 7.579 1.00 44.25 O ATOM 150 CB PRO A 10 5.804 6.561 4.870 1.00 4.01 C ATOM 151 CG PRO A 10 5.450 7.781 5.648 1.00 43.54 C ATOM 152 CD PRO A 10 4.073 7.536 6.199 1.00 51.23 C ATOM 0 HA PRO A 10 4.785 4.603 4.967 1.00 11.40 H new ATOM 0 HB2 PRO A 10 6.884 6.418 4.827 1.00 4.01 H new ATOM 0 HB3 PRO A 10 5.450 6.631 3.841 1.00 4.01 H new ATOM 0 HG2 PRO A 10 6.167 7.953 6.451 1.00 43.54 H new ATOM 0 HG3 PRO A 10 5.464 8.667 5.013 1.00 43.54 H new ATOM 0 HD2 PRO A 10 3.938 8.011 7.171 1.00 51.23 H new ATOM 0 HD3 PRO A 10 3.300 7.932 5.540 1.00 51.23 H new ATOM 160 N LEU A 11 6.455 3.512 6.314 1.00 21.20 N ATOM 161 CA LEU A 11 7.379 2.775 7.169 1.00 65.44 C ATOM 162 C LEU A 11 8.620 2.349 6.389 1.00 33.13 C ATOM 163 O LEU A 11 9.258 1.348 6.716 1.00 1.23 O ATOM 164 CB LEU A 11 6.688 1.545 7.760 1.00 10.01 C ATOM 165 CG LEU A 11 5.802 0.748 6.802 1.00 32.34 C ATOM 166 CD1 LEU A 11 5.660 -0.690 7.278 1.00 43.11 C ATOM 167 CD2 LEU A 11 4.435 1.404 6.669 1.00 44.13 C ATOM 0 H LEU A 11 6.124 2.990 5.503 1.00 21.20 H new ATOM 0 HA LEU A 11 7.689 3.434 7.980 1.00 65.44 H new ATOM 0 HB2 LEU A 11 7.454 0.878 8.155 1.00 10.01 H new ATOM 0 HB3 LEU A 11 6.078 1.866 8.605 1.00 10.01 H new ATOM 0 HG LEU A 11 6.276 0.740 5.821 1.00 32.34 H new ATOM 0 HD11 LEU A 11 5.026 -1.242 6.584 1.00 43.11 H new ATOM 0 HD12 LEU A 11 6.644 -1.158 7.322 1.00 43.11 H new ATOM 0 HD13 LEU A 11 5.208 -0.702 8.270 1.00 43.11 H new ATOM 0 HD21 LEU A 11 3.818 0.823 5.983 1.00 44.13 H new ATOM 0 HD22 LEU A 11 3.954 1.443 7.646 1.00 44.13 H new ATOM 0 HD23 LEU A 11 4.553 2.416 6.282 1.00 44.13 H new ATOM 179 N PHE A 12 8.957 3.117 5.358 1.00 32.33 N ATOM 180 CA PHE A 12 10.122 2.820 4.533 1.00 52.01 C ATOM 181 C PHE A 12 11.077 4.009 4.493 1.00 3.03 C ATOM 182 O PHE A 12 11.828 4.184 3.535 1.00 42.33 O ATOM 183 CB PHE A 12 9.687 2.453 3.112 1.00 12.35 C ATOM 184 CG PHE A 12 8.347 1.776 3.052 1.00 44.43 C ATOM 185 CD1 PHE A 12 7.190 2.473 3.359 1.00 53.03 C ATOM 186 CD2 PHE A 12 8.246 0.443 2.688 1.00 41.20 C ATOM 187 CE1 PHE A 12 5.955 1.853 3.303 1.00 5.23 C ATOM 188 CE2 PHE A 12 7.015 -0.182 2.631 1.00 53.35 C ATOM 189 CZ PHE A 12 5.868 0.524 2.940 1.00 61.23 C ATOM 0 H PHE A 12 8.440 3.949 5.074 1.00 32.33 H new ATOM 0 HA PHE A 12 10.644 1.972 4.977 1.00 52.01 H new ATOM 0 HB2 PHE A 12 9.656 3.358 2.505 1.00 12.35 H new ATOM 0 HB3 PHE A 12 10.437 1.798 2.669 1.00 12.35 H new ATOM 0 HD1 PHE A 12 7.253 3.512 3.645 1.00 53.03 H new ATOM 0 HD2 PHE A 12 9.139 -0.114 2.446 1.00 41.20 H new ATOM 0 HE1 PHE A 12 5.060 2.408 3.543 1.00 5.23 H new ATOM 0 HE2 PHE A 12 6.949 -1.221 2.345 1.00 53.35 H new ATOM 0 HZ PHE A 12 4.905 0.037 2.898 1.00 61.23 H new ATOM 199 N GLY A 13 11.042 4.824 5.543 1.00 1.31 N ATOM 200 CA GLY A 13 11.908 5.987 5.609 1.00 62.12 C ATOM 201 C GLY A 13 13.143 5.743 6.454 1.00 13.10 C ATOM 202 O GLY A 13 13.838 6.685 6.835 1.00 63.43 O ATOM 0 H GLY A 13 10.429 4.700 6.349 1.00 1.31 H new ATOM 0 HA2 GLY A 13 12.211 6.268 4.600 1.00 62.12 H new ATOM 0 HA3 GLY A 13 11.350 6.828 6.020 1.00 62.12 H new TER 206 GLY A 13