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 Set 1.1: A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 1 VAL N :NH3+ 172:sc= -1.91 (180deg=-2.23) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.282 -0.376 0.283 1.00 53.53 N ATOM 2 CA VAL A 1 1.940 -0.332 -1.017 1.00 61.14 C ATOM 3 C VAL A 1 2.985 -1.435 -1.141 1.00 45.11 C ATOM 4 O VAL A 1 2.971 -2.214 -2.094 1.00 10.14 O ATOM 5 CB VAL A 1 2.616 1.031 -1.259 1.00 23.51 C ATOM 6 CG1 VAL A 1 3.378 1.023 -2.575 1.00 65.12 C ATOM 7 CG2 VAL A 1 1.584 2.148 -1.237 1.00 45.13 C ATOM 0 H1 VAL A 1 0.676 0.462 0.394 1.00 53.53 H new ATOM 0 H2 VAL A 1 0.700 -1.235 0.349 1.00 53.53 H new ATOM 0 H3 VAL A 1 2.000 -0.386 1.035 1.00 53.53 H new ATOM 0 HA VAL A 1 1.166 -0.483 -1.769 1.00 61.14 H new ATOM 0 HB VAL A 1 3.330 1.211 -0.455 1.00 23.51 H new ATOM 0 HG11 VAL A 1 3.849 1.994 -2.729 1.00 65.12 H new ATOM 0 HG12 VAL A 1 4.144 0.249 -2.547 1.00 65.12 H new ATOM 0 HG13 VAL A 1 2.688 0.821 -3.394 1.00 65.12 H new ATOM 0 HG21 VAL A 1 2.079 3.104 -1.410 1.00 45.13 H new ATOM 0 HG22 VAL A 1 0.845 1.976 -2.019 1.00 45.13 H new ATOM 0 HG23 VAL A 1 1.088 2.166 -0.267 1.00 45.13 H new ATOM 17 N ALA A 2 3.892 -1.495 -0.171 1.00 12.10 N ATOM 18 CA ALA A 2 4.944 -2.504 -0.170 1.00 34.14 C ATOM 19 C ALA A 2 4.874 -3.368 1.085 1.00 2.33 C ATOM 20 O ALA A 2 4.775 -4.592 1.003 1.00 60.01 O ATOM 21 CB ALA A 2 6.309 -1.843 -0.283 1.00 24.11 C ATOM 0 H ALA A 2 3.919 -0.857 0.624 1.00 12.10 H new ATOM 0 HA ALA A 2 4.794 -3.151 -1.034 1.00 34.14 H new ATOM 0 HB1 ALA A 2 7.085 -2.608 -0.281 1.00 24.11 H new ATOM 0 HB2 ALA A 2 6.362 -1.275 -1.212 1.00 24.11 H new ATOM 0 HB3 ALA A 2 6.459 -1.172 0.562 1.00 24.11 H new ATOM 27 N ARG A 3 4.928 -2.722 2.246 1.00 74.32 N ATOM 28 CA ARG A 3 4.873 -3.432 3.518 1.00 33.20 C ATOM 29 C ARG A 3 3.679 -2.969 4.348 1.00 20.00 C ATOM 30 O ARG A 3 2.685 -3.682 4.476 1.00 72.20 O ATOM 31 CB ARG A 3 6.168 -3.216 4.303 1.00 31.41 C ATOM 32 CG ARG A 3 7.290 -4.157 3.897 1.00 23.50 C ATOM 33 CD ARG A 3 8.316 -3.456 3.021 1.00 51.34 C ATOM 34 NE ARG A 3 9.660 -3.992 3.215 1.00 4.43 N ATOM 35 CZ ARG A 3 10.400 -3.747 4.291 1.00 22.42 C ATOM 36 NH1 ARG A 3 9.928 -2.980 5.264 1.00 22.42 N ATOM 37 NH2 ARG A 3 11.615 -4.271 4.396 1.00 72.44 N ATOM 0 H ARG A 3 5.010 -1.709 2.331 1.00 74.32 H new ATOM 0 HA ARG A 3 4.757 -4.495 3.307 1.00 33.20 H new ATOM 0 HB2 ARG A 3 6.500 -2.187 4.164 1.00 31.41 H new ATOM 0 HB3 ARG A 3 5.964 -3.344 5.366 1.00 31.41 H new ATOM 0 HG2 ARG A 3 7.779 -4.548 4.789 1.00 23.50 H new ATOM 0 HG3 ARG A 3 6.875 -5.010 3.361 1.00 23.50 H new ATOM 0 HD2 ARG A 3 8.031 -3.562 1.974 1.00 51.34 H new ATOM 0 HD3 ARG A 3 8.315 -2.389 3.245 1.00 51.34 H new ATOM 0 HE ARG A 3 10.052 -4.587 2.485 1.00 4.43 H new ATOM 0 HH11 ARG A 3 8.994 -2.576 5.188 1.00 22.42 H new ATOM 0 HH12 ARG A 3 10.498 -2.794 6.089 1.00 22.42 H new ATOM 0 HH21 ARG A 3 11.982 -4.862 3.650 1.00 72.44 H new ATOM 0 HH22 ARG A 3 12.182 -4.082 5.222 1.00 72.44 H new ATOM 51 N GLY A 4 3.786 -1.769 4.911 1.00 72.11 N ATOM 52 CA GLY A 4 2.709 -1.232 5.722 1.00 50.31 C ATOM 53 C GLY A 4 2.133 0.047 5.147 1.00 51.10 C ATOM 54 O GLY A 4 1.239 0.653 5.737 1.00 34.03 O ATOM 0 H GLY A 4 4.599 -1.160 4.820 1.00 72.11 H new ATOM 0 HA2 GLY A 4 1.918 -1.976 5.809 1.00 50.31 H new ATOM 0 HA3 GLY A 4 3.078 -1.040 6.730 1.00 50.31 H new ATOM 58 N TRP A 5 2.647 0.459 3.994 1.00 53.22 N ATOM 59 CA TRP A 5 2.178 1.676 3.340 1.00 23.00 C ATOM 60 C TRP A 5 0.661 1.665 3.193 1.00 52.31 C ATOM 61 O TRP A 5 0.127 1.158 2.207 1.00 32.15 O ATOM 62 CB TRP A 5 2.835 1.827 1.967 1.00 62.10 C ATOM 63 CG TRP A 5 3.444 3.178 1.745 1.00 12.40 C ATOM 64 CD1 TRP A 5 4.552 3.466 1.000 1.00 13.00 C ATOM 65 CD2 TRP A 5 2.979 4.425 2.274 1.00 23.15 C ATOM 66 NE1 TRP A 5 4.804 4.816 1.035 1.00 51.35 N ATOM 67 CE2 TRP A 5 3.853 5.427 1.809 1.00 61.11 C ATOM 68 CE3 TRP A 5 1.909 4.793 3.095 1.00 63.53 C ATOM 69 CZ2 TRP A 5 3.689 6.770 2.138 1.00 35.43 C ATOM 70 CZ3 TRP A 5 1.747 6.126 3.421 1.00 65.50 C ATOM 71 CH2 TRP A 5 2.633 7.101 2.943 1.00 15.10 C ATOM 0 H TRP A 5 3.388 -0.031 3.493 1.00 53.22 H new ATOM 0 HA TRP A 5 2.457 2.525 3.964 1.00 23.00 H new ATOM 0 HB2 TRP A 5 3.607 1.066 1.856 1.00 62.10 H new ATOM 0 HB3 TRP A 5 2.090 1.641 1.193 1.00 62.10 H new ATOM 0 HD1 TRP A 5 5.143 2.739 0.462 1.00 13.00 H new ATOM 0 HE1 TRP A 5 5.575 5.287 0.561 1.00 51.35 H new ATOM 0 HE3 TRP A 5 1.221 4.049 3.468 1.00 63.53 H new ATOM 0 HZ2 TRP A 5 4.371 7.523 1.771 1.00 35.43 H new ATOM 0 HZ3 TRP A 5 0.924 6.421 4.055 1.00 65.50 H new ATOM 0 HH2 TRP A 5 2.479 8.135 3.216 1.00 15.10 H new ATOM 82 N GLY A 6 -0.029 2.229 4.180 1.00 55.03 N ATOM 83 CA GLY A 6 -1.479 2.273 4.140 1.00 55.22 C ATOM 84 C GLY A 6 -2.004 3.564 3.542 1.00 61.42 C ATOM 85 O GLY A 6 -2.360 3.610 2.364 1.00 1.22 O ATOM 0 H GLY A 6 0.390 2.656 5.006 1.00 55.03 H new ATOM 0 HA2 GLY A 6 -1.849 1.429 3.557 1.00 55.22 H new ATOM 0 HA3 GLY A 6 -1.871 2.159 5.151 1.00 55.22 H new ATOM 89 N ARG A 7 -2.054 4.614 4.355 1.00 24.51 N ATOM 90 CA ARG A 7 -2.541 5.910 3.900 1.00 34.11 C ATOM 91 C ARG A 7 -1.429 6.954 3.939 1.00 30.33 C ATOM 92 O ARG A 7 -0.848 7.297 2.909 1.00 13.25 O ATOM 93 CB ARG A 7 -3.717 6.369 4.765 1.00 24.34 C ATOM 94 CG ARG A 7 -4.073 7.835 4.580 1.00 33.44 C ATOM 95 CD ARG A 7 -5.574 8.028 4.433 1.00 53.41 C ATOM 96 NE ARG A 7 -5.901 9.292 3.777 1.00 73.41 N ATOM 97 CZ ARG A 7 -7.111 9.588 3.315 1.00 43.15 C ATOM 98 NH1 ARG A 7 -8.103 8.717 3.436 1.00 24.41 N ATOM 99 NH2 ARG A 7 -7.330 10.759 2.729 1.00 31.35 N ATOM 0 H ARG A 7 -1.763 4.592 5.332 1.00 24.51 H new ATOM 0 HA ARG A 7 -2.877 5.802 2.869 1.00 34.11 H new ATOM 0 HB2 ARG A 7 -4.590 5.759 4.530 1.00 24.34 H new ATOM 0 HB3 ARG A 7 -3.477 6.192 5.813 1.00 24.34 H new ATOM 0 HG2 ARG A 7 -3.713 8.409 5.434 1.00 33.44 H new ATOM 0 HG3 ARG A 7 -3.566 8.225 3.697 1.00 33.44 H new ATOM 0 HD2 ARG A 7 -5.991 7.202 3.857 1.00 53.41 H new ATOM 0 HD3 ARG A 7 -6.042 7.999 5.417 1.00 53.41 H new ATOM 0 HE ARG A 7 -5.160 9.985 3.668 1.00 73.41 H new ATOM 0 HH11 ARG A 7 -7.939 7.816 3.885 1.00 24.41 H new ATOM 0 HH12 ARG A 7 -9.031 8.948 3.080 1.00 24.41 H new ATOM 0 HH21 ARG A 7 -6.569 11.432 2.633 1.00 31.35 H new ATOM 0 HH22 ARG A 7 -8.259 10.986 2.374 1.00 31.35 H new ATOM 113 N LYS A 8 -1.137 7.455 5.135 1.00 54.34 N ATOM 114 CA LYS A 8 -0.095 8.459 5.310 1.00 43.31 C ATOM 115 C LYS A 8 0.897 8.031 6.387 1.00 10.51 C ATOM 116 O LYS A 8 1.460 8.869 7.093 1.00 24.21 O ATOM 117 CB LYS A 8 -0.714 9.809 5.679 1.00 34.13 C ATOM 118 CG LYS A 8 -1.722 9.726 6.813 1.00 71.42 C ATOM 119 CD LYS A 8 -1.041 9.788 8.170 1.00 73.32 C ATOM 120 CE LYS A 8 -2.034 10.105 9.278 1.00 72.54 C ATOM 121 NZ LYS A 8 -1.632 9.494 10.575 1.00 62.44 N ATOM 0 H LYS A 8 -1.608 7.182 5.997 1.00 54.34 H new ATOM 0 HA LYS A 8 0.441 8.559 4.366 1.00 43.31 H new ATOM 0 HB2 LYS A 8 0.081 10.499 5.961 1.00 34.13 H new ATOM 0 HB3 LYS A 8 -1.203 10.228 4.799 1.00 34.13 H new ATOM 0 HG2 LYS A 8 -2.437 10.544 6.726 1.00 71.42 H new ATOM 0 HG3 LYS A 8 -2.288 8.798 6.731 1.00 71.42 H new ATOM 0 HD2 LYS A 8 -0.554 8.835 8.378 1.00 73.32 H new ATOM 0 HD3 LYS A 8 -0.260 10.548 8.152 1.00 73.32 H new ATOM 0 HE2 LYS A 8 -2.114 11.186 9.395 1.00 72.54 H new ATOM 0 HE3 LYS A 8 -3.022 9.741 8.996 1.00 72.54 H new ATOM 0 HZ1 LYS A 8 -2.334 9.733 11.304 1.00 62.44 H new ATOM 0 HZ2 LYS A 8 -1.580 8.461 10.471 1.00 62.44 H new ATOM 0 HZ3 LYS A 8 -0.701 9.861 10.858 1.00 62.44 H new ATOM 135 N CYS A 9 1.106 6.725 6.507 1.00 43.23 N ATOM 136 CA CYS A 9 2.031 6.187 7.498 1.00 61.31 C ATOM 137 C CYS A 9 3.132 5.371 6.828 1.00 71.03 C ATOM 138 O CYS A 9 3.133 4.140 6.859 1.00 51.22 O ATOM 139 CB CYS A 9 1.280 5.319 8.508 1.00 32.24 C ATOM 140 SG CYS A 9 0.624 6.233 9.924 1.00 42.44 S ATOM 0 H CYS A 9 0.648 6.019 5.931 1.00 43.23 H new ATOM 0 HA CYS A 9 2.492 7.025 8.021 1.00 61.31 H new ATOM 0 HB2 CYS A 9 0.456 4.819 7.999 1.00 32.24 H new ATOM 0 HB3 CYS A 9 1.951 4.540 8.871 1.00 32.24 H new ATOM 0 HG CYS A 9 0.004 5.413 10.720 1.00 42.44 H new ATOM 146 N PRO A 10 4.092 6.071 6.205 1.00 53.01 N ATOM 147 CA PRO A 10 5.216 5.432 5.514 1.00 54.11 C ATOM 148 C PRO A 10 6.190 4.770 6.482 1.00 62.12 C ATOM 149 O PRO A 10 6.599 5.371 7.476 1.00 13.22 O ATOM 150 CB PRO A 10 5.893 6.596 4.786 1.00 14.22 C ATOM 151 CG PRO A 10 5.530 7.802 5.582 1.00 42.51 C ATOM 152 CD PRO A 10 4.154 7.540 6.128 1.00 51.22 C ATOM 0 HA PRO A 10 4.886 4.632 4.852 1.00 54.11 H new ATOM 0 HB2 PRO A 10 6.974 6.461 4.742 1.00 14.22 H new ATOM 0 HB3 PRO A 10 5.540 6.679 3.758 1.00 14.22 H new ATOM 0 HG2 PRO A 10 6.245 7.967 6.388 1.00 42.51 H new ATOM 0 HG3 PRO A 10 5.539 8.697 4.960 1.00 42.51 H new ATOM 0 HD2 PRO A 10 4.016 8.000 7.106 1.00 51.22 H new ATOM 0 HD3 PRO A 10 3.379 7.941 5.475 1.00 51.22 H new ATOM 160 N LEU A 11 6.560 3.529 6.185 1.00 70.00 N ATOM 161 CA LEU A 11 7.488 2.785 7.029 1.00 21.42 C ATOM 162 C LEU A 11 8.731 2.378 6.245 1.00 64.24 C ATOM 163 O LEU A 11 9.375 1.376 6.557 1.00 71.43 O ATOM 164 CB LEU A 11 6.803 1.542 7.602 1.00 44.32 C ATOM 165 CG LEU A 11 5.924 0.753 6.631 1.00 24.11 C ATOM 166 CD1 LEU A 11 5.792 -0.692 7.086 1.00 74.32 C ATOM 167 CD2 LEU A 11 4.554 1.402 6.504 1.00 11.00 C ATOM 0 H LEU A 11 6.232 3.017 5.366 1.00 70.00 H new ATOM 0 HA LEU A 11 7.795 3.434 7.849 1.00 21.42 H new ATOM 0 HB2 LEU A 11 7.572 0.874 7.990 1.00 44.32 H new ATOM 0 HB3 LEU A 11 6.190 1.848 8.450 1.00 44.32 H new ATOM 0 HG LEU A 11 6.400 0.762 5.650 1.00 24.11 H new ATOM 0 HD11 LEU A 11 5.163 -1.239 6.383 1.00 74.32 H new ATOM 0 HD12 LEU A 11 6.779 -1.153 7.124 1.00 74.32 H new ATOM 0 HD13 LEU A 11 5.339 -0.721 8.077 1.00 74.32 H new ATOM 0 HD21 LEU A 11 3.942 0.827 5.809 1.00 11.00 H new ATOM 0 HD22 LEU A 11 4.070 1.425 7.480 1.00 11.00 H new ATOM 0 HD23 LEU A 11 4.667 2.420 6.131 1.00 11.00 H new ATOM 179 N PHE A 12 9.065 3.163 5.226 1.00 41.30 N ATOM 180 CA PHE A 12 10.232 2.886 4.397 1.00 24.22 C ATOM 181 C PHE A 12 11.181 4.081 4.376 1.00 31.11 C ATOM 182 O PHE A 12 11.936 4.271 3.424 1.00 44.11 O ATOM 183 CB PHE A 12 9.801 2.538 2.971 1.00 33.21 C ATOM 184 CG PHE A 12 8.465 1.855 2.899 1.00 20.50 C ATOM 185 CD1 PHE A 12 8.371 0.527 2.514 1.00 21.11 C ATOM 186 CD2 PHE A 12 7.303 2.540 3.216 1.00 44.22 C ATOM 187 CE1 PHE A 12 7.144 -0.105 2.447 1.00 34.01 C ATOM 188 CE2 PHE A 12 6.073 1.913 3.151 1.00 3.51 C ATOM 189 CZ PHE A 12 5.993 0.590 2.765 1.00 21.30 C ATOM 0 H PHE A 12 8.544 3.997 4.954 1.00 41.30 H new ATOM 0 HA PHE A 12 10.758 2.034 4.828 1.00 24.22 H new ATOM 0 HB2 PHE A 12 9.766 3.451 2.377 1.00 33.21 H new ATOM 0 HB3 PHE A 12 10.555 1.893 2.519 1.00 33.21 H new ATOM 0 HD1 PHE A 12 9.268 -0.021 2.263 1.00 21.11 H new ATOM 0 HD2 PHE A 12 7.359 3.576 3.517 1.00 44.22 H new ATOM 0 HE1 PHE A 12 7.085 -1.141 2.147 1.00 34.01 H new ATOM 0 HE2 PHE A 12 5.175 2.458 3.402 1.00 3.51 H new ATOM 0 HZ PHE A 12 5.032 0.099 2.712 1.00 21.30 H new ATOM 199 N GLY A 13 11.135 4.885 5.434 1.00 34.44 N ATOM 200 CA GLY A 13 11.993 6.052 5.518 1.00 63.42 C ATOM 201 C GLY A 13 13.102 5.884 6.537 1.00 23.44 C ATOM 202 O GLY A 13 13.320 6.757 7.377 1.00 44.35 O ATOM 0 H GLY A 13 10.518 4.749 6.235 1.00 34.44 H new ATOM 0 HA2 GLY A 13 12.430 6.249 4.539 1.00 63.42 H new ATOM 0 HA3 GLY A 13 11.392 6.923 5.780 1.00 63.42 H new TER 206 GLY A 13