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 Single : A 1 VAL N :NH3+ 169:sc= -1.98 (180deg=-2.35) USER MOD Single : A 8 LYS NZ :NH3+ 165:sc= -0.101 (180deg=-0.587) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.301 -0.006 0.038 1.00 12.34 N ATOM 2 CA VAL A 1 2.017 0.054 -1.230 1.00 41.31 C ATOM 3 C VAL A 1 3.011 -1.095 -1.355 1.00 10.01 C ATOM 4 O VAL A 1 3.000 -1.835 -2.338 1.00 52.43 O ATOM 5 CB VAL A 1 2.770 1.389 -1.387 1.00 31.11 C ATOM 6 CG1 VAL A 1 3.587 1.393 -2.670 1.00 3.53 C ATOM 7 CG2 VAL A 1 1.795 2.556 -1.362 1.00 52.21 C ATOM 0 H1 VAL A 1 0.773 0.878 0.181 1.00 12.34 H new ATOM 0 H2 VAL A 1 0.638 -0.807 0.025 1.00 12.34 H new ATOM 0 H3 VAL A 1 1.981 -0.132 0.815 1.00 12.34 H new ATOM 0 HA VAL A 1 1.270 -0.028 -2.019 1.00 41.31 H new ATOM 0 HB VAL A 1 3.456 1.501 -0.547 1.00 31.11 H new ATOM 0 HG11 VAL A 1 4.112 2.344 -2.764 1.00 3.53 H new ATOM 0 HG12 VAL A 1 4.312 0.579 -2.642 1.00 3.53 H new ATOM 0 HG13 VAL A 1 2.923 1.259 -3.524 1.00 3.53 H new ATOM 0 HG21 VAL A 1 2.344 3.491 -1.474 1.00 52.21 H new ATOM 0 HG22 VAL A 1 1.083 2.453 -2.181 1.00 52.21 H new ATOM 0 HG23 VAL A 1 1.259 2.562 -0.413 1.00 52.21 H new ATOM 17 N ALA A 2 3.870 -1.239 -0.351 1.00 33.02 N ATOM 18 CA ALA A 2 4.869 -2.300 -0.347 1.00 21.03 C ATOM 19 C ALA A 2 4.702 -3.206 0.868 1.00 24.52 C ATOM 20 O ALA A 2 4.546 -4.420 0.732 1.00 13.02 O ATOM 21 CB ALA A 2 6.270 -1.706 -0.376 1.00 75.02 C ATOM 0 H ALA A 2 3.894 -0.634 0.470 1.00 33.02 H new ATOM 0 HA ALA A 2 4.724 -2.905 -1.242 1.00 21.03 H new ATOM 0 HB1 ALA A 2 7.006 -2.510 -0.373 1.00 75.02 H new ATOM 0 HB2 ALA A 2 6.392 -1.106 -1.278 1.00 75.02 H new ATOM 0 HB3 ALA A 2 6.416 -1.076 0.502 1.00 75.02 H new ATOM 27 N ARG A 3 4.738 -2.610 2.055 1.00 10.22 N ATOM 28 CA ARG A 3 4.593 -3.364 3.294 1.00 33.32 C ATOM 29 C ARG A 3 3.389 -2.872 4.093 1.00 42.13 C ATOM 30 O ARG A 3 2.355 -3.536 4.149 1.00 51.43 O ATOM 31 CB ARG A 3 5.862 -3.246 4.140 1.00 61.41 C ATOM 32 CG ARG A 3 6.971 -4.193 3.710 1.00 75.32 C ATOM 33 CD ARG A 3 8.314 -3.484 3.643 1.00 61.22 C ATOM 34 NE ARG A 3 9.381 -4.275 4.250 1.00 62.10 N ATOM 35 CZ ARG A 3 10.594 -3.798 4.508 1.00 71.03 C ATOM 36 NH1 ARG A 3 10.891 -2.540 4.213 1.00 65.11 N ATOM 37 NH2 ARG A 3 11.512 -4.580 5.062 1.00 53.21 N ATOM 0 H ARG A 3 4.866 -1.606 2.185 1.00 10.22 H new ATOM 0 HA ARG A 3 4.433 -4.411 3.035 1.00 33.32 H new ATOM 0 HB2 ARG A 3 6.230 -2.221 4.087 1.00 61.41 H new ATOM 0 HB3 ARG A 3 5.613 -3.442 5.183 1.00 61.41 H new ATOM 0 HG2 ARG A 3 7.032 -5.025 4.411 1.00 75.32 H new ATOM 0 HG3 ARG A 3 6.732 -4.615 2.734 1.00 75.32 H new ATOM 0 HD2 ARG A 3 8.563 -3.277 2.602 1.00 61.22 H new ATOM 0 HD3 ARG A 3 8.242 -2.522 4.151 1.00 61.22 H new ATOM 0 HE ARG A 3 9.184 -5.247 4.489 1.00 62.10 H new ATOM 0 HH11 ARG A 3 10.188 -1.936 3.787 1.00 65.11 H new ATOM 0 HH12 ARG A 3 11.823 -2.176 4.412 1.00 65.11 H new ATOM 0 HH21 ARG A 3 11.287 -5.548 5.290 1.00 53.21 H new ATOM 0 HH22 ARG A 3 12.443 -4.213 5.260 1.00 53.21 H new ATOM 51 N GLY A 4 3.533 -1.703 4.710 1.00 51.00 N ATOM 52 CA GLY A 4 2.451 -1.142 5.497 1.00 13.05 C ATOM 53 C GLY A 4 1.962 0.184 4.950 1.00 42.32 C ATOM 54 O GLY A 4 1.073 0.811 5.525 1.00 14.13 O ATOM 0 H GLY A 4 4.380 -1.135 4.679 1.00 51.00 H new ATOM 0 HA2 GLY A 4 1.621 -1.848 5.524 1.00 13.05 H new ATOM 0 HA3 GLY A 4 2.787 -1.006 6.525 1.00 13.05 H new ATOM 58 N TRP A 5 2.545 0.613 3.837 1.00 44.44 N ATOM 59 CA TRP A 5 2.165 1.875 3.212 1.00 11.52 C ATOM 60 C TRP A 5 0.656 1.946 3.003 1.00 3.43 C ATOM 61 O TRP A 5 0.140 1.495 1.982 1.00 13.21 O ATOM 62 CB TRP A 5 2.886 2.044 1.874 1.00 60.21 C ATOM 63 CG TRP A 5 3.577 3.366 1.734 1.00 41.43 C ATOM 64 CD1 TRP A 5 4.729 3.620 1.046 1.00 43.22 C ATOM 65 CD2 TRP A 5 3.161 4.615 2.297 1.00 35.11 C ATOM 66 NE1 TRP A 5 5.054 4.951 1.148 1.00 50.54 N ATOM 67 CE2 TRP A 5 4.107 5.583 1.909 1.00 0.42 C ATOM 68 CE3 TRP A 5 2.079 5.009 3.089 1.00 2.55 C ATOM 69 CZ2 TRP A 5 4.003 6.919 2.289 1.00 63.02 C ATOM 70 CZ3 TRP A 5 1.978 6.335 3.466 1.00 51.33 C ATOM 71 CH2 TRP A 5 2.935 7.277 3.065 1.00 54.42 C ATOM 0 H TRP A 5 3.283 0.106 3.348 1.00 44.44 H new ATOM 0 HA TRP A 5 2.460 2.685 3.879 1.00 11.52 H new ATOM 0 HB2 TRP A 5 3.619 1.245 1.761 1.00 60.21 H new ATOM 0 HB3 TRP A 5 2.165 1.932 1.064 1.00 60.21 H new ATOM 0 HD1 TRP A 5 5.301 2.883 0.502 1.00 43.22 H new ATOM 0 HE1 TRP A 5 5.869 5.396 0.725 1.00 50.54 H new ATOM 0 HE3 TRP A 5 1.335 4.291 3.401 1.00 2.55 H new ATOM 0 HZ2 TRP A 5 4.740 7.647 1.982 1.00 63.02 H new ATOM 0 HZ3 TRP A 5 1.147 6.650 4.080 1.00 51.33 H new ATOM 0 HH2 TRP A 5 2.827 8.306 3.375 1.00 54.42 H new ATOM 82 N GLY A 6 -0.046 2.516 3.978 1.00 0.31 N ATOM 83 CA GLY A 6 -1.489 2.636 3.881 1.00 60.43 C ATOM 84 C GLY A 6 -1.924 3.979 3.330 1.00 1.22 C ATOM 85 O GLY A 6 -2.243 4.099 2.147 1.00 1.01 O ATOM 0 H GLY A 6 0.359 2.897 4.833 1.00 0.31 H new ATOM 0 HA2 GLY A 6 -1.874 1.842 3.241 1.00 60.43 H new ATOM 0 HA3 GLY A 6 -1.929 2.492 4.868 1.00 60.43 H new ATOM 89 N ARG A 7 -1.938 4.993 4.190 1.00 75.51 N ATOM 90 CA ARG A 7 -2.341 6.334 3.783 1.00 24.34 C ATOM 91 C ARG A 7 -1.174 7.310 3.901 1.00 0.24 C ATOM 92 O ARG A 7 -0.533 7.652 2.907 1.00 21.23 O ATOM 93 CB ARG A 7 -3.514 6.818 4.637 1.00 4.35 C ATOM 94 CG ARG A 7 -4.861 6.281 4.183 1.00 42.11 C ATOM 95 CD ARG A 7 -5.945 7.343 4.279 1.00 32.23 C ATOM 96 NE ARG A 7 -7.281 6.756 4.346 1.00 51.34 N ATOM 97 CZ ARG A 7 -8.372 7.447 4.657 1.00 73.12 C ATOM 98 NH1 ARG A 7 -8.286 8.742 4.928 1.00 33.24 N ATOM 99 NH2 ARG A 7 -9.553 6.842 4.696 1.00 2.34 N ATOM 0 H ARG A 7 -1.675 4.911 5.172 1.00 75.51 H new ATOM 0 HA ARG A 7 -2.654 6.292 2.740 1.00 24.34 H new ATOM 0 HB2 ARG A 7 -3.345 6.522 5.672 1.00 4.35 H new ATOM 0 HB3 ARG A 7 -3.541 7.907 4.617 1.00 4.35 H new ATOM 0 HG2 ARG A 7 -4.785 5.929 3.154 1.00 42.11 H new ATOM 0 HG3 ARG A 7 -5.136 5.422 4.795 1.00 42.11 H new ATOM 0 HD2 ARG A 7 -5.774 7.957 5.163 1.00 32.23 H new ATOM 0 HD3 ARG A 7 -5.882 8.004 3.415 1.00 32.23 H new ATOM 0 HE ARG A 7 -7.382 5.761 4.143 1.00 51.34 H new ATOM 0 HH11 ARG A 7 -7.380 9.210 4.898 1.00 33.24 H new ATOM 0 HH12 ARG A 7 -9.126 9.270 5.166 1.00 33.24 H new ATOM 0 HH21 ARG A 7 -9.623 5.846 4.487 1.00 2.34 H new ATOM 0 HH22 ARG A 7 -10.390 7.373 4.935 1.00 2.34 H new ATOM 113 N LYS A 8 -0.904 7.757 5.123 1.00 33.34 N ATOM 114 CA LYS A 8 0.185 8.693 5.373 1.00 10.32 C ATOM 115 C LYS A 8 1.109 8.173 6.469 1.00 24.12 C ATOM 116 O LYS A 8 1.687 8.952 7.229 1.00 74.31 O ATOM 117 CB LYS A 8 -0.373 10.062 5.769 1.00 2.32 C ATOM 118 CG LYS A 8 -1.533 9.987 6.746 1.00 33.22 C ATOM 119 CD LYS A 8 -1.048 9.822 8.177 1.00 71.14 C ATOM 120 CE LYS A 8 -0.310 11.060 8.661 1.00 42.40 C ATOM 121 NZ LYS A 8 -1.105 12.301 8.444 1.00 61.44 N ATOM 0 H LYS A 8 -1.425 7.485 5.956 1.00 33.34 H new ATOM 0 HA LYS A 8 0.762 8.794 4.454 1.00 10.32 H new ATOM 0 HB2 LYS A 8 0.426 10.656 6.212 1.00 2.32 H new ATOM 0 HB3 LYS A 8 -0.699 10.586 4.870 1.00 2.32 H new ATOM 0 HG2 LYS A 8 -2.135 10.892 6.667 1.00 33.22 H new ATOM 0 HG3 LYS A 8 -2.179 9.150 6.481 1.00 33.22 H new ATOM 0 HD2 LYS A 8 -1.898 9.625 8.830 1.00 71.14 H new ATOM 0 HD3 LYS A 8 -0.389 8.956 8.242 1.00 71.14 H new ATOM 0 HE2 LYS A 8 -0.083 10.955 9.722 1.00 42.40 H new ATOM 0 HE3 LYS A 8 0.642 11.143 8.137 1.00 42.40 H new ATOM 0 HZ1 LYS A 8 -0.697 13.077 9.003 1.00 61.44 H new ATOM 0 HZ2 LYS A 8 -1.086 12.554 7.435 1.00 61.44 H new ATOM 0 HZ3 LYS A 8 -2.088 12.140 8.742 1.00 61.44 H new ATOM 135 N CYS A 9 1.246 6.854 6.544 1.00 23.22 N ATOM 136 CA CYS A 9 2.102 6.230 7.547 1.00 32.33 C ATOM 137 C CYS A 9 3.184 5.382 6.887 1.00 22.22 C ATOM 138 O CYS A 9 3.118 4.153 6.866 1.00 32.44 O ATOM 139 CB CYS A 9 1.267 5.366 8.494 1.00 51.21 C ATOM 140 SG CYS A 9 0.077 6.298 9.487 1.00 60.32 S ATOM 0 H CYS A 9 0.776 6.196 5.923 1.00 23.22 H new ATOM 0 HA CYS A 9 2.585 7.022 8.120 1.00 32.33 H new ATOM 0 HB2 CYS A 9 0.730 4.619 7.909 1.00 51.21 H new ATOM 0 HB3 CYS A 9 1.938 4.826 9.162 1.00 51.21 H new ATOM 0 HG CYS A 9 -0.582 5.481 10.254 1.00 60.32 H new ATOM 146 N PRO A 10 4.205 6.052 6.333 1.00 63.01 N ATOM 147 CA PRO A 10 5.321 5.380 5.660 1.00 21.14 C ATOM 148 C PRO A 10 6.218 4.627 6.637 1.00 34.41 C ATOM 149 O PRO A 10 6.618 5.165 7.670 1.00 32.13 O ATOM 150 CB PRO A 10 6.089 6.533 5.010 1.00 64.13 C ATOM 151 CG PRO A 10 5.759 7.725 5.841 1.00 64.43 C ATOM 152 CD PRO A 10 4.349 7.517 6.320 1.00 4.44 C ATOM 0 HA PRO A 10 4.976 4.627 4.952 1.00 21.14 H new ATOM 0 HB2 PRO A 10 7.162 6.340 5.003 1.00 64.13 H new ATOM 0 HB3 PRO A 10 5.784 6.677 3.973 1.00 64.13 H new ATOM 0 HG2 PRO A 10 6.447 7.818 6.681 1.00 64.43 H new ATOM 0 HG3 PRO A 10 5.842 8.642 5.258 1.00 64.43 H new ATOM 0 HD2 PRO A 10 4.194 7.945 7.311 1.00 4.44 H new ATOM 0 HD3 PRO A 10 3.625 7.986 5.654 1.00 4.44 H new ATOM 160 N LEU A 11 6.530 3.379 6.304 1.00 2.13 N ATOM 161 CA LEU A 11 7.381 2.551 7.152 1.00 12.24 C ATOM 162 C LEU A 11 8.631 2.106 6.400 1.00 32.44 C ATOM 163 O LEU A 11 9.205 1.058 6.696 1.00 62.51 O ATOM 164 CB LEU A 11 6.606 1.328 7.647 1.00 40.43 C ATOM 165 CG LEU A 11 5.729 0.625 6.610 1.00 44.01 C ATOM 166 CD1 LEU A 11 5.502 -0.827 7.000 1.00 64.32 C ATOM 167 CD2 LEU A 11 4.401 1.351 6.454 1.00 43.23 C ATOM 0 H LEU A 11 6.207 2.918 5.453 1.00 2.13 H new ATOM 0 HA LEU A 11 7.690 3.149 8.010 1.00 12.24 H new ATOM 0 HB2 LEU A 11 7.320 0.605 8.040 1.00 40.43 H new ATOM 0 HB3 LEU A 11 5.974 1.636 8.480 1.00 40.43 H new ATOM 0 HG LEU A 11 6.246 0.646 5.651 1.00 44.01 H new ATOM 0 HD11 LEU A 11 4.876 -1.311 6.251 1.00 64.32 H new ATOM 0 HD12 LEU A 11 6.461 -1.342 7.060 1.00 64.32 H new ATOM 0 HD13 LEU A 11 5.006 -0.870 7.970 1.00 64.32 H new ATOM 0 HD21 LEU A 11 3.790 0.837 5.712 1.00 43.23 H new ATOM 0 HD22 LEU A 11 3.878 1.362 7.410 1.00 43.23 H new ATOM 0 HD23 LEU A 11 4.582 2.375 6.128 1.00 43.23 H new ATOM 179 N PHE A 12 9.048 2.910 5.428 1.00 22.32 N ATOM 180 CA PHE A 12 10.231 2.599 4.634 1.00 3.03 C ATOM 181 C PHE A 12 11.244 3.738 4.699 1.00 3.31 C ATOM 182 O PHE A 12 12.049 3.921 3.787 1.00 70.24 O ATOM 183 CB PHE A 12 9.840 2.332 3.179 1.00 33.05 C ATOM 184 CG PHE A 12 8.472 1.729 3.028 1.00 43.33 C ATOM 185 CD1 PHE A 12 8.321 0.425 2.585 1.00 13.21 C ATOM 186 CD2 PHE A 12 7.338 2.467 3.327 1.00 4.33 C ATOM 187 CE1 PHE A 12 7.064 -0.133 2.445 1.00 52.43 C ATOM 188 CE2 PHE A 12 6.079 1.915 3.189 1.00 21.22 C ATOM 189 CZ PHE A 12 5.942 0.614 2.746 1.00 34.33 C ATOM 0 H PHE A 12 8.585 3.782 5.171 1.00 22.32 H new ATOM 0 HA PHE A 12 10.691 1.702 5.049 1.00 3.03 H new ATOM 0 HB2 PHE A 12 9.879 3.268 2.623 1.00 33.05 H new ATOM 0 HB3 PHE A 12 10.575 1.664 2.730 1.00 33.05 H new ATOM 0 HD1 PHE A 12 9.195 -0.162 2.346 1.00 13.21 H new ATOM 0 HD2 PHE A 12 7.439 3.485 3.672 1.00 4.33 H new ATOM 0 HE1 PHE A 12 6.960 -1.151 2.101 1.00 52.43 H new ATOM 0 HE2 PHE A 12 5.203 2.500 3.427 1.00 21.22 H new ATOM 0 HZ PHE A 12 4.959 0.181 2.635 1.00 34.33 H new ATOM 199 N GLY A 13 11.197 4.503 5.786 1.00 44.01 N ATOM 200 CA GLY A 13 12.115 5.615 5.950 1.00 12.44 C ATOM 201 C GLY A 13 13.286 5.273 6.850 1.00 60.14 C ATOM 202 O GLY A 13 14.050 4.352 6.561 1.00 32.31 O ATOM 0 H GLY A 13 10.540 4.372 6.555 1.00 44.01 H new ATOM 0 HA2 GLY A 13 12.489 5.920 4.973 1.00 12.44 H new ATOM 0 HA3 GLY A 13 11.578 6.467 6.366 1.00 12.44 H new TER 206 GLY A 13