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+ 169:sc= -2 (180deg=-2.27) 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 1.116 0.032 0.210 1.00 1.02 N ATOM 2 CA VAL A 1 1.746 0.087 -1.104 1.00 22.45 C ATOM 3 C VAL A 1 2.714 -1.075 -1.297 1.00 44.13 C ATOM 4 O VAL A 1 2.628 -1.811 -2.279 1.00 73.43 O ATOM 5 CB VAL A 1 2.504 1.412 -1.308 1.00 31.10 C ATOM 6 CG1 VAL A 1 3.233 1.410 -2.643 1.00 72.10 C ATOM 7 CG2 VAL A 1 1.548 2.592 -1.215 1.00 20.52 C ATOM 0 H1 VAL A 1 0.610 0.923 0.390 1.00 1.02 H new ATOM 0 H2 VAL A 1 0.443 -0.760 0.239 1.00 1.02 H new ATOM 0 H3 VAL A 1 1.845 -0.105 0.939 1.00 1.02 H new ATOM 0 HA VAL A 1 0.947 0.017 -1.842 1.00 22.45 H new ATOM 0 HB VAL A 1 3.246 1.512 -0.516 1.00 31.10 H new ATOM 0 HG11 VAL A 1 3.763 2.354 -2.770 1.00 72.10 H new ATOM 0 HG12 VAL A 1 3.947 0.587 -2.666 1.00 72.10 H new ATOM 0 HG13 VAL A 1 2.512 1.287 -3.451 1.00 72.10 H new ATOM 0 HG21 VAL A 1 2.100 3.520 -1.361 1.00 20.52 H new ATOM 0 HG22 VAL A 1 0.781 2.501 -1.984 1.00 20.52 H new ATOM 0 HG23 VAL A 1 1.076 2.602 -0.232 1.00 20.52 H new ATOM 17 N ALA A 2 3.637 -1.233 -0.353 1.00 74.05 N ATOM 18 CA ALA A 2 4.620 -2.307 -0.419 1.00 2.22 C ATOM 19 C ALA A 2 4.524 -3.215 0.803 1.00 54.25 C ATOM 20 O ALA A 2 4.342 -4.426 0.675 1.00 53.44 O ATOM 21 CB ALA A 2 6.023 -1.731 -0.541 1.00 1.31 C ATOM 0 H ALA A 2 3.724 -0.631 0.466 1.00 74.05 H new ATOM 0 HA ALA A 2 4.407 -2.907 -1.303 1.00 2.22 H new ATOM 0 HB1 ALA A 2 6.747 -2.544 -0.589 1.00 1.31 H new ATOM 0 HB2 ALA A 2 6.092 -1.129 -1.447 1.00 1.31 H new ATOM 0 HB3 ALA A 2 6.236 -1.106 0.326 1.00 1.31 H new ATOM 27 N ARG A 3 4.647 -2.622 1.986 1.00 62.42 N ATOM 28 CA ARG A 3 4.576 -3.379 3.230 1.00 13.21 C ATOM 29 C ARG A 3 3.436 -2.873 4.109 1.00 75.00 C ATOM 30 O ARG A 3 2.399 -3.523 4.233 1.00 35.23 O ATOM 31 CB ARG A 3 5.901 -3.280 3.988 1.00 34.54 C ATOM 32 CG ARG A 3 6.988 -4.186 3.434 1.00 22.33 C ATOM 33 CD ARG A 3 8.369 -3.575 3.617 1.00 74.25 C ATOM 34 NE ARG A 3 9.048 -4.099 4.799 1.00 74.34 N ATOM 35 CZ ARG A 3 10.098 -3.514 5.363 1.00 41.22 C ATOM 36 NH1 ARG A 3 10.587 -2.391 4.856 1.00 50.44 N ATOM 37 NH2 ARG A 3 10.661 -4.052 6.437 1.00 4.20 N ATOM 0 H ARG A 3 4.796 -1.621 2.109 1.00 62.42 H new ATOM 0 HA ARG A 3 4.385 -4.423 2.981 1.00 13.21 H new ATOM 0 HB2 ARG A 3 6.250 -2.248 3.959 1.00 34.54 H new ATOM 0 HB3 ARG A 3 5.730 -3.530 5.035 1.00 34.54 H new ATOM 0 HG2 ARG A 3 6.947 -5.153 3.935 1.00 22.33 H new ATOM 0 HG3 ARG A 3 6.807 -4.368 2.375 1.00 22.33 H new ATOM 0 HD2 ARG A 3 8.974 -3.776 2.733 1.00 74.25 H new ATOM 0 HD3 ARG A 3 8.278 -2.492 3.702 1.00 74.25 H new ATOM 0 HE ARG A 3 8.696 -4.962 5.214 1.00 74.34 H new ATOM 0 HH11 ARG A 3 10.156 -1.974 4.031 1.00 50.44 H new ATOM 0 HH12 ARG A 3 11.394 -1.944 5.291 1.00 50.44 H new ATOM 0 HH21 ARG A 3 10.287 -4.916 6.830 1.00 4.20 H new ATOM 0 HH22 ARG A 3 11.468 -3.602 6.870 1.00 4.20 H new ATOM 51 N GLY A 4 3.636 -1.708 4.718 1.00 41.14 N ATOM 52 CA GLY A 4 2.617 -1.135 5.578 1.00 61.14 C ATOM 53 C GLY A 4 2.110 0.199 5.067 1.00 44.11 C ATOM 54 O GLY A 4 1.271 0.836 5.703 1.00 54.02 O ATOM 0 H GLY A 4 4.486 -1.151 4.631 1.00 41.14 H new ATOM 0 HA2 GLY A 4 1.782 -1.831 5.660 1.00 61.14 H new ATOM 0 HA3 GLY A 4 3.023 -1.006 6.581 1.00 61.14 H new ATOM 58 N TRP A 5 2.622 0.623 3.917 1.00 3.54 N ATOM 59 CA TRP A 5 2.217 1.892 3.323 1.00 43.23 C ATOM 60 C TRP A 5 0.699 1.983 3.216 1.00 0.43 C ATOM 61 O TRP A 5 0.109 1.543 2.231 1.00 72.02 O ATOM 62 CB TRP A 5 2.849 2.055 1.939 1.00 34.00 C ATOM 63 CG TRP A 5 3.546 3.369 1.755 1.00 21.32 C ATOM 64 CD1 TRP A 5 4.652 3.610 0.991 1.00 22.42 C ATOM 65 CD2 TRP A 5 3.185 4.621 2.348 1.00 24.14 C ATOM 66 NE1 TRP A 5 5.001 4.936 1.074 1.00 52.13 N ATOM 67 CE2 TRP A 5 4.116 5.578 1.899 1.00 2.13 C ATOM 68 CE3 TRP A 5 2.166 5.027 3.213 1.00 13.23 C ATOM 69 CZ2 TRP A 5 4.056 6.914 2.288 1.00 23.31 C ATOM 70 CZ3 TRP A 5 2.108 6.353 3.598 1.00 11.04 C ATOM 71 CH2 TRP A 5 3.048 7.284 3.136 1.00 74.34 C ATOM 0 H TRP A 5 3.318 0.107 3.378 1.00 3.54 H new ATOM 0 HA TRP A 5 2.565 2.696 3.971 1.00 43.23 H new ATOM 0 HB2 TRP A 5 3.563 1.247 1.776 1.00 34.00 H new ATOM 0 HB3 TRP A 5 2.074 1.954 1.179 1.00 34.00 H new ATOM 0 HD1 TRP A 5 5.175 2.867 0.407 1.00 22.42 H new ATOM 0 HE1 TRP A 5 5.791 5.372 0.598 1.00 52.13 H new ATOM 0 HE3 TRP A 5 1.437 4.317 3.574 1.00 13.23 H new ATOM 0 HZ2 TRP A 5 4.780 7.633 1.933 1.00 23.31 H new ATOM 0 HZ3 TRP A 5 1.324 6.677 4.267 1.00 11.04 H new ATOM 0 HH2 TRP A 5 2.975 8.313 3.455 1.00 74.34 H new ATOM 82 N GLY A 6 0.072 2.559 4.238 1.00 73.51 N ATOM 83 CA GLY A 6 -1.373 2.697 4.238 1.00 21.25 C ATOM 84 C GLY A 6 -1.826 4.048 3.721 1.00 33.35 C ATOM 85 O GLY A 6 -2.224 4.175 2.563 1.00 24.02 O ATOM 0 H GLY A 6 0.538 2.932 5.065 1.00 73.51 H new ATOM 0 HA2 GLY A 6 -1.810 1.911 3.623 1.00 21.25 H new ATOM 0 HA3 GLY A 6 -1.749 2.555 5.251 1.00 21.25 H new ATOM 89 N ARG A 7 -1.768 5.059 4.582 1.00 35.31 N ATOM 90 CA ARG A 7 -2.179 6.406 4.207 1.00 53.24 C ATOM 91 C ARG A 7 -0.995 7.367 4.248 1.00 44.11 C ATOM 92 O ARG A 7 -0.417 7.702 3.214 1.00 44.32 O ATOM 93 CB ARG A 7 -3.286 6.903 5.139 1.00 43.43 C ATOM 94 CG ARG A 7 -4.688 6.645 4.612 1.00 42.02 C ATOM 95 CD ARG A 7 -5.748 7.123 5.591 1.00 0.25 C ATOM 96 NE ARG A 7 -6.393 8.354 5.142 1.00 3.34 N ATOM 97 CZ ARG A 7 -7.282 8.401 4.157 1.00 71.22 C ATOM 98 NH1 ARG A 7 -7.631 7.291 3.521 1.00 24.30 N ATOM 99 NH2 ARG A 7 -7.825 9.559 3.806 1.00 51.54 N ATOM 0 H ARG A 7 -1.440 4.970 5.544 1.00 35.31 H new ATOM 0 HA ARG A 7 -2.561 6.371 3.187 1.00 53.24 H new ATOM 0 HB2 ARG A 7 -3.177 6.419 6.109 1.00 43.43 H new ATOM 0 HB3 ARG A 7 -3.159 7.973 5.301 1.00 43.43 H new ATOM 0 HG2 ARG A 7 -4.818 7.153 3.657 1.00 42.02 H new ATOM 0 HG3 ARG A 7 -4.817 5.579 4.426 1.00 42.02 H new ATOM 0 HD2 ARG A 7 -6.501 6.345 5.718 1.00 0.25 H new ATOM 0 HD3 ARG A 7 -5.292 7.288 6.567 1.00 0.25 H new ATOM 0 HE ARG A 7 -6.147 9.226 5.611 1.00 3.34 H new ATOM 0 HH11 ARG A 7 -7.216 6.398 3.788 1.00 24.30 H new ATOM 0 HH12 ARG A 7 -8.314 7.330 2.765 1.00 24.30 H new ATOM 0 HH21 ARG A 7 -7.560 10.415 4.293 1.00 51.54 H new ATOM 0 HH22 ARG A 7 -8.508 9.593 3.049 1.00 51.54 H new ATOM 113 N LYS A 8 -0.638 7.807 5.450 1.00 54.52 N ATOM 114 CA LYS A 8 0.477 8.729 5.628 1.00 43.23 C ATOM 115 C LYS A 8 1.467 8.193 6.658 1.00 53.44 C ATOM 116 O LYS A 8 2.104 8.962 7.378 1.00 10.25 O ATOM 117 CB LYS A 8 -0.035 10.104 6.064 1.00 64.12 C ATOM 118 CG LYS A 8 -0.712 10.098 7.423 1.00 32.51 C ATOM 119 CD LYS A 8 -2.161 9.652 7.322 1.00 74.23 C ATOM 120 CE LYS A 8 -3.026 10.323 8.378 1.00 20.41 C ATOM 121 NZ LYS A 8 -4.433 10.488 7.920 1.00 52.23 N ATOM 0 H LYS A 8 -1.106 7.539 6.316 1.00 54.52 H new ATOM 0 HA LYS A 8 0.991 8.827 4.672 1.00 43.23 H new ATOM 0 HB2 LYS A 8 0.801 10.803 6.087 1.00 64.12 H new ATOM 0 HB3 LYS A 8 -0.739 10.473 5.318 1.00 64.12 H new ATOM 0 HG2 LYS A 8 -0.172 9.433 8.097 1.00 32.51 H new ATOM 0 HG3 LYS A 8 -0.667 11.097 7.857 1.00 32.51 H new ATOM 0 HD2 LYS A 8 -2.547 9.888 6.330 1.00 74.23 H new ATOM 0 HD3 LYS A 8 -2.218 8.570 7.437 1.00 74.23 H new ATOM 0 HE2 LYS A 8 -3.009 9.729 9.292 1.00 20.41 H new ATOM 0 HE3 LYS A 8 -2.607 11.299 8.624 1.00 20.41 H new ATOM 0 HZ1 LYS A 8 -4.990 10.949 8.668 1.00 52.23 H new ATOM 0 HZ2 LYS A 8 -4.452 11.076 7.062 1.00 52.23 H new ATOM 0 HZ3 LYS A 8 -4.841 9.555 7.710 1.00 52.23 H new ATOM 135 N CYS A 9 1.591 6.872 6.720 1.00 1.40 N ATOM 136 CA CYS A 9 2.504 6.234 7.662 1.00 42.14 C ATOM 137 C CYS A 9 3.529 5.375 6.928 1.00 74.31 C ATOM 138 O CYS A 9 3.445 4.146 6.909 1.00 41.55 O ATOM 139 CB CYS A 9 1.724 5.378 8.660 1.00 12.01 C ATOM 140 SG CYS A 9 0.542 6.308 9.664 1.00 74.32 S ATOM 0 H CYS A 9 1.071 6.222 6.130 1.00 1.40 H new ATOM 0 HA CYS A 9 3.034 7.017 8.204 1.00 42.14 H new ATOM 0 HB2 CYS A 9 1.189 4.600 8.115 1.00 12.01 H new ATOM 0 HB3 CYS A 9 2.430 4.876 9.321 1.00 12.01 H new ATOM 0 HG CYS A 9 -0.070 5.498 10.476 1.00 74.32 H new ATOM 146 N PRO A 10 4.519 6.034 6.308 1.00 75.44 N ATOM 147 CA PRO A 10 5.578 5.350 5.560 1.00 73.23 C ATOM 148 C PRO A 10 6.528 4.582 6.472 1.00 62.21 C ATOM 149 O PRO A 10 7.004 5.112 7.477 1.00 64.32 O ATOM 150 CB PRO A 10 6.315 6.495 4.862 1.00 42.14 C ATOM 151 CG PRO A 10 6.057 7.688 5.716 1.00 44.12 C ATOM 152 CD PRO A 10 4.680 7.497 6.289 1.00 4.20 C ATOM 0 HA PRO A 10 5.176 4.603 4.875 1.00 73.23 H new ATOM 0 HB2 PRO A 10 7.382 6.289 4.782 1.00 42.14 H new ATOM 0 HB3 PRO A 10 5.943 6.646 3.849 1.00 42.14 H new ATOM 0 HG2 PRO A 10 6.801 7.769 6.508 1.00 44.12 H new ATOM 0 HG3 PRO A 10 6.112 8.606 5.131 1.00 44.12 H new ATOM 0 HD2 PRO A 10 4.598 7.923 7.289 1.00 4.20 H new ATOM 0 HD3 PRO A 10 3.919 7.977 5.674 1.00 4.20 H new ATOM 160 N LEU A 11 6.801 3.331 6.116 1.00 41.51 N ATOM 161 CA LEU A 11 7.696 2.490 6.903 1.00 62.03 C ATOM 162 C LEU A 11 8.887 2.031 6.067 1.00 75.52 C ATOM 163 O LEU A 11 9.466 0.974 6.321 1.00 51.34 O ATOM 164 CB LEU A 11 6.941 1.276 7.446 1.00 74.24 C ATOM 165 CG LEU A 11 5.988 0.586 6.468 1.00 13.35 C ATOM 166 CD1 LEU A 11 5.769 -0.864 6.870 1.00 34.02 C ATOM 167 CD2 LEU A 11 4.662 1.330 6.403 1.00 75.42 C ATOM 0 H LEU A 11 6.415 2.877 5.288 1.00 41.51 H new ATOM 0 HA LEU A 11 8.069 3.082 7.739 1.00 62.03 H new ATOM 0 HB2 LEU A 11 7.671 0.543 7.789 1.00 74.24 H new ATOM 0 HB3 LEU A 11 6.369 1.590 8.319 1.00 74.24 H new ATOM 0 HG LEU A 11 6.440 0.602 5.476 1.00 13.35 H new ATOM 0 HD11 LEU A 11 5.089 -1.339 6.163 1.00 34.02 H new ATOM 0 HD12 LEU A 11 6.723 -1.391 6.865 1.00 34.02 H new ATOM 0 HD13 LEU A 11 5.338 -0.903 7.870 1.00 34.02 H new ATOM 0 HD21 LEU A 11 3.996 0.826 5.703 1.00 75.42 H new ATOM 0 HD22 LEU A 11 4.204 1.345 7.392 1.00 75.42 H new ATOM 0 HD23 LEU A 11 4.835 2.353 6.067 1.00 75.42 H new ATOM 179 N PHE A 12 9.248 2.832 5.070 1.00 34.02 N ATOM 180 CA PHE A 12 10.370 2.508 4.197 1.00 1.54 C ATOM 181 C PHE A 12 11.400 3.635 4.196 1.00 72.54 C ATOM 182 O PHE A 12 12.138 3.814 3.228 1.00 54.43 O ATOM 183 CB PHE A 12 9.877 2.250 2.772 1.00 44.51 C ATOM 184 CG PHE A 12 8.495 1.666 2.712 1.00 21.11 C ATOM 185 CD1 PHE A 12 8.297 0.365 2.278 1.00 11.12 C ATOM 186 CD2 PHE A 12 7.394 2.418 3.089 1.00 31.42 C ATOM 187 CE1 PHE A 12 7.026 -0.176 2.222 1.00 22.13 C ATOM 188 CE2 PHE A 12 6.121 1.882 3.036 1.00 61.32 C ATOM 189 CZ PHE A 12 5.937 0.584 2.601 1.00 72.23 C ATOM 0 H PHE A 12 8.780 3.710 4.847 1.00 34.02 H new ATOM 0 HA PHE A 12 10.846 1.604 4.578 1.00 1.54 H new ATOM 0 HB2 PHE A 12 9.891 3.187 2.216 1.00 44.51 H new ATOM 0 HB3 PHE A 12 10.571 1.573 2.273 1.00 44.51 H new ATOM 0 HD1 PHE A 12 9.145 -0.233 1.980 1.00 11.12 H new ATOM 0 HD2 PHE A 12 7.532 3.434 3.428 1.00 31.42 H new ATOM 0 HE1 PHE A 12 6.885 -1.191 1.882 1.00 22.13 H new ATOM 0 HE2 PHE A 12 5.271 2.478 3.334 1.00 61.32 H new ATOM 0 HZ PHE A 12 4.943 0.164 2.557 1.00 72.23 H new ATOM 199 N GLY A 13 11.443 4.391 5.288 1.00 13.12 N ATOM 200 CA GLY A 13 12.384 5.491 5.393 1.00 61.34 C ATOM 201 C GLY A 13 13.697 5.072 6.023 1.00 64.32 C ATOM 202 O GLY A 13 13.718 4.525 7.125 1.00 31.05 O ATOM 0 H GLY A 13 10.843 4.262 6.103 1.00 13.12 H new ATOM 0 HA2 GLY A 13 12.575 5.898 4.400 1.00 61.34 H new ATOM 0 HA3 GLY A 13 11.939 6.291 5.985 1.00 61.34 H new TER 206 GLY A 13