USER MOD reduce.3.24.130724 H: found=0, std=0, add=129, rem=0, adj=2 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 VAL N :NH3+ -154:sc= 0.831 (180deg=-0.0531) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 47:sc= -0.57 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.262 -0.804 0.382 1.00 14.21 N ATOM 2 CA VAL A 1 1.954 -1.073 -0.873 1.00 32.45 C ATOM 3 C VAL A 1 2.989 0.005 -1.172 1.00 0.02 C ATOM 4 O VAL A 1 4.137 -0.296 -1.497 1.00 41.42 O ATOM 5 CB VAL A 1 0.966 -1.162 -2.051 1.00 32.22 C ATOM 6 CG1 VAL A 1 1.698 -1.514 -3.337 1.00 2.13 C ATOM 7 CG2 VAL A 1 -0.126 -2.179 -1.754 1.00 53.24 C ATOM 0 H1 VAL A 1 0.915 -1.697 0.785 1.00 14.21 H new ATOM 0 H2 VAL A 1 1.919 -0.354 1.051 1.00 14.21 H new ATOM 0 H3 VAL A 1 0.458 -0.168 0.206 1.00 14.21 H new ATOM 0 HA VAL A 1 2.457 -2.033 -0.757 1.00 32.45 H new ATOM 0 HB VAL A 1 0.497 -0.187 -2.184 1.00 32.22 H new ATOM 0 HG11 VAL A 1 0.983 -1.572 -4.158 1.00 2.13 H new ATOM 0 HG12 VAL A 1 2.440 -0.746 -3.555 1.00 2.13 H new ATOM 0 HG13 VAL A 1 2.196 -2.476 -3.220 1.00 2.13 H new ATOM 0 HG21 VAL A 1 -0.815 -2.229 -2.597 1.00 53.24 H new ATOM 0 HG22 VAL A 1 0.323 -3.159 -1.594 1.00 53.24 H new ATOM 0 HG23 VAL A 1 -0.669 -1.878 -0.858 1.00 53.24 H new ATOM 17 N ALA A 2 2.575 1.263 -1.059 1.00 32.33 N ATOM 18 CA ALA A 2 3.467 2.387 -1.315 1.00 31.34 C ATOM 19 C ALA A 2 3.599 3.275 -0.082 1.00 34.20 C ATOM 20 O ALA A 2 4.129 2.852 0.945 1.00 1.14 O ATOM 21 CB ALA A 2 2.967 3.198 -2.501 1.00 21.21 C ATOM 0 H ALA A 2 1.627 1.529 -0.792 1.00 32.33 H new ATOM 0 HA ALA A 2 4.454 1.989 -1.551 1.00 31.34 H new ATOM 0 HB1 ALA A 2 3.643 4.034 -2.681 1.00 21.21 H new ATOM 0 HB2 ALA A 2 2.931 2.563 -3.387 1.00 21.21 H new ATOM 0 HB3 ALA A 2 1.968 3.578 -2.287 1.00 21.21 H new ATOM 27 N ARG A 3 3.113 4.507 -0.192 1.00 2.13 N ATOM 28 CA ARG A 3 3.179 5.455 0.914 1.00 52.31 C ATOM 29 C ARG A 3 1.784 5.942 1.296 1.00 41.32 C ATOM 30 O ARG A 3 1.512 6.226 2.462 1.00 61.14 O ATOM 31 CB ARG A 3 4.062 6.647 0.540 1.00 62.00 C ATOM 32 CG ARG A 3 4.007 7.785 1.546 1.00 44.00 C ATOM 33 CD ARG A 3 3.397 9.038 0.937 1.00 32.33 C ATOM 34 NE ARG A 3 4.412 10.029 0.592 1.00 51.20 N ATOM 35 CZ ARG A 3 4.139 11.180 -0.012 1.00 43.32 C ATOM 36 NH1 ARG A 3 2.890 11.483 -0.336 1.00 12.42 N ATOM 37 NH2 ARG A 3 5.118 12.031 -0.294 1.00 13.44 N ATOM 0 H ARG A 3 2.670 4.872 -1.035 1.00 2.13 H new ATOM 0 HA ARG A 3 3.615 4.944 1.772 1.00 52.31 H new ATOM 0 HB2 ARG A 3 5.093 6.308 0.444 1.00 62.00 H new ATOM 0 HB3 ARG A 3 3.757 7.022 -0.437 1.00 62.00 H new ATOM 0 HG2 ARG A 3 3.421 7.478 2.412 1.00 44.00 H new ATOM 0 HG3 ARG A 3 5.013 8.005 1.903 1.00 44.00 H new ATOM 0 HD2 ARG A 3 2.834 8.769 0.043 1.00 32.33 H new ATOM 0 HD3 ARG A 3 2.688 9.475 1.641 1.00 32.33 H new ATOM 0 HE ARG A 3 5.384 9.826 0.828 1.00 51.20 H new ATOM 0 HH11 ARG A 3 2.135 10.831 -0.122 1.00 12.42 H new ATOM 0 HH12 ARG A 3 2.684 12.368 -0.800 1.00 12.42 H new ATOM 0 HH21 ARG A 3 6.081 11.801 -0.047 1.00 13.44 H new ATOM 0 HH22 ARG A 3 4.908 12.915 -0.758 1.00 13.44 H new ATOM 51 N GLY A 4 0.904 6.037 0.304 1.00 54.30 N ATOM 52 CA GLY A 4 -0.452 6.491 0.556 1.00 23.11 C ATOM 53 C GLY A 4 -1.258 5.490 1.360 1.00 41.10 C ATOM 54 O GLY A 4 -2.379 5.779 1.777 1.00 35.21 O ATOM 0 H GLY A 4 1.105 5.808 -0.669 1.00 54.30 H new ATOM 0 HA2 GLY A 4 -0.421 7.441 1.090 1.00 23.11 H new ATOM 0 HA3 GLY A 4 -0.952 6.676 -0.394 1.00 23.11 H new ATOM 58 N TRP A 5 -0.687 4.311 1.576 1.00 20.23 N ATOM 59 CA TRP A 5 -1.361 3.263 2.334 1.00 34.04 C ATOM 60 C TRP A 5 -1.317 3.558 3.830 1.00 43.15 C ATOM 61 O TRP A 5 -1.186 2.648 4.649 1.00 40.33 O ATOM 62 CB TRP A 5 -0.718 1.905 2.051 1.00 64.15 C ATOM 63 CG TRP A 5 -1.249 1.242 0.816 1.00 33.21 C ATOM 64 CD1 TRP A 5 -1.985 0.093 0.755 1.00 14.01 C ATOM 65 CD2 TRP A 5 -1.084 1.687 -0.535 1.00 32.04 C ATOM 66 NE1 TRP A 5 -2.288 -0.203 -0.552 1.00 42.33 N ATOM 67 CE2 TRP A 5 -1.747 0.760 -1.363 1.00 12.12 C ATOM 68 CE3 TRP A 5 -0.443 2.779 -1.125 1.00 42.10 C ATOM 69 CZ2 TRP A 5 -1.784 0.894 -2.748 1.00 74.21 C ATOM 70 CZ3 TRP A 5 -0.480 2.910 -2.500 1.00 54.11 C ATOM 71 CH2 TRP A 5 -1.148 1.972 -3.299 1.00 41.53 C ATOM 0 H TRP A 5 0.241 4.056 1.237 1.00 20.23 H new ATOM 0 HA TRP A 5 -2.404 3.236 2.018 1.00 34.04 H new ATOM 0 HB2 TRP A 5 0.359 2.035 1.950 1.00 64.15 H new ATOM 0 HB3 TRP A 5 -0.881 1.249 2.906 1.00 64.15 H new ATOM 0 HD1 TRP A 5 -2.285 -0.496 1.609 1.00 14.01 H new ATOM 0 HE1 TRP A 5 -2.828 -1.009 -0.867 1.00 42.33 H new ATOM 0 HE3 TRP A 5 0.072 3.508 -0.517 1.00 42.10 H new ATOM 0 HZ2 TRP A 5 -2.297 0.172 -3.366 1.00 74.21 H new ATOM 0 HZ3 TRP A 5 0.014 3.749 -2.967 1.00 54.11 H new ATOM 0 HH2 TRP A 5 -1.161 2.103 -4.371 1.00 41.53 H new ATOM 82 N LYS A 6 -1.426 4.835 4.180 1.00 51.13 N ATOM 83 CA LYS A 6 -1.400 5.251 5.577 1.00 22.20 C ATOM 84 C LYS A 6 -2.653 6.045 5.932 1.00 20.42 C ATOM 85 O LYS A 6 -3.600 5.504 6.503 1.00 74.00 O ATOM 86 CB LYS A 6 -0.153 6.093 5.856 1.00 12.44 C ATOM 87 CG LYS A 6 1.102 5.267 6.081 1.00 54.44 C ATOM 88 CD LYS A 6 2.268 5.790 5.258 1.00 15.13 C ATOM 89 CE LYS A 6 3.554 5.817 6.069 1.00 30.43 C ATOM 90 NZ LYS A 6 4.704 6.323 5.269 1.00 34.54 N ATOM 0 H LYS A 6 -1.533 5.601 3.515 1.00 51.13 H new ATOM 0 HA LYS A 6 -1.372 4.355 6.197 1.00 22.20 H new ATOM 0 HB2 LYS A 6 0.013 6.770 5.018 1.00 12.44 H new ATOM 0 HB3 LYS A 6 -0.332 6.712 6.735 1.00 12.44 H new ATOM 0 HG2 LYS A 6 1.365 5.284 7.139 1.00 54.44 H new ATOM 0 HG3 LYS A 6 0.907 4.227 5.818 1.00 54.44 H new ATOM 0 HD2 LYS A 6 2.405 5.161 4.378 1.00 15.13 H new ATOM 0 HD3 LYS A 6 2.041 6.794 4.900 1.00 15.13 H new ATOM 0 HE2 LYS A 6 3.417 6.448 6.947 1.00 30.43 H new ATOM 0 HE3 LYS A 6 3.777 4.813 6.430 1.00 30.43 H new ATOM 0 HZ1 LYS A 6 5.562 6.326 5.857 1.00 34.54 H new ATOM 0 HZ2 LYS A 6 4.852 5.706 4.445 1.00 34.54 H new ATOM 0 HZ3 LYS A 6 4.503 7.291 4.945 1.00 34.54 H new ATOM 104 N ARG A 7 -2.651 7.329 5.590 1.00 74.32 N ATOM 105 CA ARG A 7 -3.789 8.196 5.873 1.00 45.24 C ATOM 106 C ARG A 7 -4.789 8.174 4.721 1.00 40.04 C ATOM 107 O ARG A 7 -5.849 7.555 4.816 1.00 21.20 O ATOM 108 CB ARG A 7 -3.314 9.629 6.123 1.00 73.11 C ATOM 109 CG ARG A 7 -2.509 9.789 7.402 1.00 43.23 C ATOM 110 CD ARG A 7 -3.345 9.468 8.631 1.00 63.03 C ATOM 111 NE ARG A 7 -3.070 10.384 9.734 1.00 11.32 N ATOM 112 CZ ARG A 7 -3.896 10.570 10.758 1.00 1.10 C ATOM 113 NH1 ARG A 7 -5.042 9.906 10.819 1.00 42.03 N ATOM 114 NH2 ARG A 7 -3.576 11.421 11.724 1.00 3.32 N ATOM 0 H ARG A 7 -1.875 7.792 5.117 1.00 74.32 H new ATOM 0 HA ARG A 7 -4.285 7.823 6.769 1.00 45.24 H new ATOM 0 HB2 ARG A 7 -2.707 9.954 5.278 1.00 73.11 H new ATOM 0 HB3 ARG A 7 -4.181 10.288 6.165 1.00 73.11 H new ATOM 0 HG2 ARG A 7 -1.640 9.132 7.370 1.00 43.23 H new ATOM 0 HG3 ARG A 7 -2.135 10.810 7.472 1.00 43.23 H new ATOM 0 HD2 ARG A 7 -4.403 9.518 8.373 1.00 63.03 H new ATOM 0 HD3 ARG A 7 -3.143 8.445 8.950 1.00 63.03 H new ATOM 0 HE ARG A 7 -2.196 10.910 9.718 1.00 11.32 H new ATOM 0 HH11 ARG A 7 -5.292 9.250 10.079 1.00 42.03 H new ATOM 0 HH12 ARG A 7 -5.674 10.051 11.606 1.00 42.03 H new ATOM 0 HH21 ARG A 7 -2.695 11.933 11.681 1.00 3.32 H new ATOM 0 HH22 ARG A 7 -4.211 11.563 12.510 1.00 3.32 H new ATOM 128 N LYS A 8 -4.445 8.854 3.632 1.00 13.22 N ATOM 129 CA LYS A 8 -5.311 8.913 2.461 1.00 54.02 C ATOM 130 C LYS A 8 -5.253 7.607 1.675 1.00 40.12 C ATOM 131 O LYS A 8 -5.054 7.612 0.459 1.00 24.44 O ATOM 132 CB LYS A 8 -4.906 10.082 1.560 1.00 73.44 C ATOM 133 CG LYS A 8 -3.507 9.950 0.985 1.00 64.53 C ATOM 134 CD LYS A 8 -2.473 10.623 1.872 1.00 54.40 C ATOM 135 CE LYS A 8 -1.338 11.218 1.053 1.00 52.21 C ATOM 136 NZ LYS A 8 -1.572 12.656 0.743 1.00 71.23 N ATOM 0 H LYS A 8 -3.572 9.372 3.537 1.00 13.22 H new ATOM 0 HA LYS A 8 -6.334 9.065 2.804 1.00 54.02 H new ATOM 0 HB2 LYS A 8 -5.620 10.163 0.741 1.00 73.44 H new ATOM 0 HB3 LYS A 8 -4.969 11.009 2.131 1.00 73.44 H new ATOM 0 HG2 LYS A 8 -3.258 8.895 0.870 1.00 64.53 H new ATOM 0 HG3 LYS A 8 -3.478 10.394 -0.010 1.00 64.53 H new ATOM 0 HD2 LYS A 8 -2.951 11.408 2.458 1.00 54.40 H new ATOM 0 HD3 LYS A 8 -2.071 9.897 2.579 1.00 54.40 H new ATOM 0 HE2 LYS A 8 -0.401 11.112 1.600 1.00 52.21 H new ATOM 0 HE3 LYS A 8 -1.229 10.659 0.124 1.00 52.21 H new ATOM 0 HZ1 LYS A 8 -0.776 13.025 0.184 1.00 71.23 H new ATOM 0 HZ2 LYS A 8 -2.453 12.755 0.199 1.00 71.23 H new ATOM 0 HZ3 LYS A 8 -1.650 13.194 1.630 1.00 71.23 H new ATOM 150 N CYS A 9 -5.429 6.492 2.375 1.00 12.21 N ATOM 151 CA CYS A 9 -5.397 5.179 1.742 1.00 71.50 C ATOM 152 C CYS A 9 -6.082 5.215 0.379 1.00 25.24 C ATOM 153 O CYS A 9 -7.308 5.183 0.272 1.00 24.21 O ATOM 154 CB CYS A 9 -6.074 4.141 2.639 1.00 63.44 C ATOM 155 SG CYS A 9 -5.159 3.765 4.152 1.00 33.35 S ATOM 0 H CYS A 9 -5.595 6.471 3.381 1.00 12.21 H new ATOM 0 HA CYS A 9 -4.354 4.898 1.597 1.00 71.50 H new ATOM 0 HB2 CYS A 9 -7.067 4.501 2.908 1.00 63.44 H new ATOM 0 HB3 CYS A 9 -6.211 3.220 2.072 1.00 63.44 H new ATOM 0 HG CYS A 9 -4.789 4.873 4.722 1.00 33.35 H new ATOM 161 N PRO A 10 -5.272 5.285 -0.688 1.00 31.11 N ATOM 162 CA PRO A 10 -5.778 5.328 -2.063 1.00 44.42 C ATOM 163 C PRO A 10 -6.395 4.003 -2.496 1.00 13.10 C ATOM 164 O PRO A 10 -7.407 3.978 -3.198 1.00 31.21 O ATOM 165 CB PRO A 10 -4.526 5.631 -2.891 1.00 55.15 C ATOM 166 CG PRO A 10 -3.394 5.123 -2.067 1.00 74.54 C ATOM 167 CD PRO A 10 -3.801 5.327 -0.634 1.00 72.52 C ATOM 0 HA PRO A 10 -6.574 6.063 -2.182 1.00 44.42 H new ATOM 0 HB2 PRO A 10 -4.563 5.135 -3.861 1.00 55.15 H new ATOM 0 HB3 PRO A 10 -4.428 6.699 -3.083 1.00 55.15 H new ATOM 0 HG2 PRO A 10 -3.204 4.070 -2.272 1.00 74.54 H new ATOM 0 HG3 PRO A 10 -2.474 5.663 -2.292 1.00 74.54 H new ATOM 0 HD2 PRO A 10 -3.400 4.546 0.013 1.00 72.52 H new ATOM 0 HD3 PRO A 10 -3.440 6.279 -0.245 1.00 72.52 H new ATOM 175 N LEU A 11 -5.781 2.904 -2.073 1.00 72.42 N ATOM 176 CA LEU A 11 -6.271 1.573 -2.417 1.00 15.32 C ATOM 177 C LEU A 11 -6.559 0.757 -1.160 1.00 42.54 C ATOM 178 O LEU A 11 -7.512 -0.021 -1.117 1.00 64.14 O ATOM 179 CB LEU A 11 -5.251 0.842 -3.291 1.00 51.31 C ATOM 180 CG LEU A 11 -5.460 -0.664 -3.450 1.00 31.11 C ATOM 181 CD1 LEU A 11 -4.915 -1.141 -4.787 1.00 42.42 C ATOM 182 CD2 LEU A 11 -4.801 -1.418 -2.304 1.00 1.30 C ATOM 0 H LEU A 11 -4.943 2.908 -1.491 1.00 72.42 H new ATOM 0 HA LEU A 11 -7.201 1.688 -2.974 1.00 15.32 H new ATOM 0 HB2 LEU A 11 -5.260 1.296 -4.282 1.00 51.31 H new ATOM 0 HB3 LEU A 11 -4.258 1.009 -2.873 1.00 51.31 H new ATOM 0 HG LEU A 11 -6.531 -0.867 -3.424 1.00 31.11 H new ATOM 0 HD11 LEU A 11 -5.073 -2.215 -4.882 1.00 42.42 H new ATOM 0 HD12 LEU A 11 -5.433 -0.625 -5.596 1.00 42.42 H new ATOM 0 HD13 LEU A 11 -3.848 -0.925 -4.843 1.00 42.42 H new ATOM 0 HD21 LEU A 11 -4.960 -2.489 -2.434 1.00 1.30 H new ATOM 0 HD22 LEU A 11 -3.731 -1.208 -2.298 1.00 1.30 H new ATOM 0 HD23 LEU A 11 -5.239 -1.098 -1.359 1.00 1.30 H new ATOM 194 N PHE A 12 -5.730 0.943 -0.138 1.00 63.25 N ATOM 195 CA PHE A 12 -5.895 0.225 1.120 1.00 33.00 C ATOM 196 C PHE A 12 -7.373 0.075 1.471 1.00 42.25 C ATOM 197 O PHE A 12 -7.880 -1.037 1.607 1.00 71.22 O ATOM 198 CB PHE A 12 -5.163 0.955 2.248 1.00 14.01 C ATOM 199 CG PHE A 12 -4.349 0.045 3.122 1.00 30.41 C ATOM 200 CD1 PHE A 12 -4.745 -1.265 3.340 1.00 34.03 C ATOM 201 CD2 PHE A 12 -3.187 0.498 3.725 1.00 41.11 C ATOM 202 CE1 PHE A 12 -3.998 -2.105 4.145 1.00 53.53 C ATOM 203 CE2 PHE A 12 -2.435 -0.337 4.530 1.00 33.01 C ATOM 204 CZ PHE A 12 -2.841 -1.640 4.739 1.00 32.43 C ATOM 0 H PHE A 12 -4.937 1.585 -0.157 1.00 63.25 H new ATOM 0 HA PHE A 12 -5.465 -0.770 1.001 1.00 33.00 H new ATOM 0 HB2 PHE A 12 -4.508 1.711 1.815 1.00 14.01 H new ATOM 0 HB3 PHE A 12 -5.893 1.480 2.864 1.00 14.01 H new ATOM 0 HD1 PHE A 12 -5.648 -1.634 2.876 1.00 34.03 H new ATOM 0 HD2 PHE A 12 -2.865 1.516 3.564 1.00 41.11 H new ATOM 0 HE1 PHE A 12 -4.319 -3.123 4.309 1.00 53.53 H new ATOM 0 HE2 PHE A 12 -1.531 0.029 4.995 1.00 33.01 H new ATOM 0 HZ PHE A 12 -2.255 -2.295 5.366 1.00 32.43 H new ATOM 214 N GLY A 13 -8.058 1.205 1.616 1.00 51.44 N ATOM 215 CA GLY A 13 -9.470 1.179 1.950 1.00 51.04 C ATOM 216 C GLY A 13 -10.326 1.866 0.904 1.00 72.40 C ATOM 217 O GLY A 13 -11.309 2.530 1.233 1.00 3.45 O ATOM 0 H GLY A 13 -7.660 2.138 1.508 1.00 51.44 H new ATOM 0 HA2 GLY A 13 -9.795 0.144 2.059 1.00 51.04 H new ATOM 0 HA3 GLY A 13 -9.621 1.664 2.914 1.00 51.04 H new ATOM 221 N LYS A 14 -9.953 1.707 -0.361 1.00 62.03 N ATOM 222 CA LYS A 14 -10.692 2.317 -1.460 1.00 74.30 C ATOM 223 C LYS A 14 -12.196 2.200 -1.234 1.00 54.22 C ATOM 224 O LYS A 14 -12.878 3.198 -1.003 1.00 72.21 O ATOM 225 CB LYS A 14 -10.312 1.655 -2.787 1.00 14.32 C ATOM 226 CG LYS A 14 -10.650 2.498 -4.005 1.00 30.52 C ATOM 227 CD LYS A 14 -9.500 2.528 -4.998 1.00 11.23 C ATOM 228 CE LYS A 14 -9.697 1.511 -6.111 1.00 35.43 C ATOM 229 NZ LYS A 14 -10.061 2.162 -7.400 1.00 34.25 N ATOM 0 H LYS A 14 -9.142 1.160 -0.651 1.00 62.03 H new ATOM 0 HA LYS A 14 -10.429 3.374 -1.500 1.00 74.30 H new ATOM 0 HB2 LYS A 14 -9.242 1.445 -2.786 1.00 14.32 H new ATOM 0 HB3 LYS A 14 -10.825 0.696 -2.865 1.00 14.32 H new ATOM 0 HG2 LYS A 14 -11.540 2.098 -4.490 1.00 30.52 H new ATOM 0 HG3 LYS A 14 -10.887 3.514 -3.691 1.00 30.52 H new ATOM 0 HD2 LYS A 14 -9.415 3.526 -5.427 1.00 11.23 H new ATOM 0 HD3 LYS A 14 -8.564 2.323 -4.478 1.00 11.23 H new ATOM 0 HE2 LYS A 14 -8.782 0.934 -6.242 1.00 35.43 H new ATOM 0 HE3 LYS A 14 -10.479 0.808 -5.826 1.00 35.43 H new ATOM 0 HZ1 LYS A 14 -10.186 1.435 -8.133 1.00 34.25 H new ATOM 0 HZ2 LYS A 14 -10.948 2.692 -7.283 1.00 34.25 H new ATOM 0 HZ3 LYS A 14 -9.303 2.814 -7.686 1.00 34.25 H new