USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -1.05 (180deg=-1.05) USER MOD Single : A 4 THR OG1 : rot -87:sc= 1.38 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.197 0.165 0.564 1.00 14.13 N ATOM 2 CA GLY A 1 2.030 -0.417 -0.471 1.00 24.11 C ATOM 3 C GLY A 1 3.401 0.227 -0.542 1.00 31.31 C ATOM 4 O GLY A 1 4.401 -0.451 -0.778 1.00 21.32 O ATOM 0 H2 GLY A 1 0.271 -0.309 0.572 1.00 14.13 H new ATOM 0 HA2 GLY A 1 2.143 -1.485 -0.285 1.00 24.11 H new ATOM 0 HA3 GLY A 1 1.532 -0.313 -1.435 1.00 24.11 H new ATOM 8 N ARG A 2 3.448 1.539 -0.339 1.00 14.22 N ATOM 9 CA ARG A 2 4.705 2.275 -0.384 1.00 4.11 C ATOM 10 C ARG A 2 5.747 1.628 0.525 1.00 55.21 C ATOM 11 O ARG A 2 5.405 0.914 1.468 1.00 1.23 O ATOM 12 CB ARG A 2 4.484 3.731 0.031 1.00 24.23 C ATOM 13 CG ARG A 2 5.466 4.701 -0.605 1.00 55.45 C ATOM 14 CD ARG A 2 5.122 6.143 -0.267 1.00 11.43 C ATOM 15 NE ARG A 2 5.624 7.076 -1.271 1.00 44.55 N ATOM 16 CZ ARG A 2 5.386 8.383 -1.245 1.00 43.14 C ATOM 17 NH1 ARG A 2 4.657 8.908 -0.270 1.00 42.14 N ATOM 18 NH2 ARG A 2 5.878 9.167 -2.196 1.00 4.51 N ATOM 0 H ARG A 2 2.629 2.115 -0.142 1.00 14.22 H new ATOM 0 HA ARG A 2 5.075 2.249 -1.409 1.00 4.11 H new ATOM 0 HB2 ARG A 2 3.470 4.026 -0.237 1.00 24.23 H new ATOM 0 HB3 ARG A 2 4.562 3.807 1.116 1.00 24.23 H new ATOM 0 HG2 ARG A 2 6.476 4.476 -0.261 1.00 55.45 H new ATOM 0 HG3 ARG A 2 5.461 4.569 -1.687 1.00 55.45 H new ATOM 0 HD2 ARG A 2 4.040 6.247 -0.184 1.00 11.43 H new ATOM 0 HD3 ARG A 2 5.542 6.397 0.706 1.00 11.43 H new ATOM 0 HE ARG A 2 6.189 6.704 -2.035 1.00 44.55 H new ATOM 0 HH11 ARG A 2 4.277 8.308 0.463 1.00 42.14 H new ATOM 0 HH12 ARG A 2 4.476 9.912 -0.252 1.00 42.14 H new ATOM 0 HH21 ARG A 2 6.439 8.766 -2.948 1.00 4.51 H new ATOM 0 HH22 ARG A 2 5.695 10.170 -2.175 1.00 4.51 H new ATOM 32 N CYS A 3 7.018 1.882 0.234 1.00 11.40 N ATOM 33 CA CYS A 3 8.110 1.325 1.023 1.00 33.01 C ATOM 34 C CYS A 3 9.268 2.313 1.124 1.00 51.50 C ATOM 35 O CYS A 3 9.273 3.352 0.462 1.00 73.10 O ATOM 36 CB CYS A 3 8.597 0.013 0.404 1.00 54.52 C ATOM 37 SG CYS A 3 7.558 -1.428 0.804 1.00 73.52 S ATOM 0 H CYS A 3 7.317 2.471 -0.543 1.00 11.40 H new ATOM 0 HA CYS A 3 7.735 1.128 2.027 1.00 33.01 H new ATOM 0 HB2 CYS A 3 8.639 0.128 -0.679 1.00 54.52 H new ATOM 0 HB3 CYS A 3 9.615 -0.181 0.743 1.00 54.52 H new ATOM 42 N THR A 4 10.250 1.983 1.957 1.00 12.23 N ATOM 43 CA THR A 4 11.413 2.841 2.146 1.00 32.11 C ATOM 44 C THR A 4 12.654 2.233 1.504 1.00 64.13 C ATOM 45 O THR A 4 13.141 1.190 1.939 1.00 70.43 O ATOM 46 CB THR A 4 11.691 3.089 3.641 1.00 62.13 C ATOM 47 OG1 THR A 4 11.755 1.841 4.341 1.00 52.42 O ATOM 48 CG2 THR A 4 10.610 3.966 4.254 1.00 3.01 C ATOM 0 H THR A 4 10.263 1.127 2.512 1.00 12.23 H new ATOM 0 HA THR A 4 11.186 3.792 1.664 1.00 32.11 H new ATOM 0 HB THR A 4 12.648 3.604 3.730 1.00 62.13 H new ATOM 0 HG1 THR A 4 10.853 1.574 4.616 1.00 52.42 H new ATOM 0 HG21 THR A 4 10.828 4.127 5.310 1.00 3.01 H new ATOM 0 HG22 THR A 4 10.584 4.926 3.738 1.00 3.01 H new ATOM 0 HG23 THR A 4 9.642 3.474 4.154 1.00 3.01 H new ATOM 56 N GLN A 5 13.162 2.892 0.467 1.00 0.44 N ATOM 57 CA GLN A 5 14.348 2.415 -0.234 1.00 52.54 C ATOM 58 C GLN A 5 15.524 2.265 0.724 1.00 2.34 C ATOM 59 O GLN A 5 16.333 1.348 0.591 1.00 63.34 O ATOM 60 CB GLN A 5 14.717 3.375 -1.367 1.00 13.42 C ATOM 61 CG GLN A 5 13.810 3.260 -2.582 1.00 1.45 C ATOM 62 CD GLN A 5 14.362 3.987 -3.792 1.00 55.32 C ATOM 63 OE1 GLN A 5 15.133 3.425 -4.570 1.00 41.20 O ATOM 64 NE2 GLN A 5 13.968 5.244 -3.958 1.00 53.54 N ATOM 0 H GLN A 5 12.771 3.757 0.094 1.00 0.44 H new ATOM 0 HA GLN A 5 14.120 1.436 -0.656 1.00 52.54 H new ATOM 0 HB2 GLN A 5 14.680 4.398 -0.992 1.00 13.42 H new ATOM 0 HB3 GLN A 5 15.746 3.185 -1.673 1.00 13.42 H new ATOM 0 HG2 GLN A 5 13.670 2.207 -2.828 1.00 1.45 H new ATOM 0 HG3 GLN A 5 12.828 3.664 -2.337 1.00 1.45 H new ATOM 0 HE21 GLN A 5 13.328 5.670 -3.288 1.00 53.54 H new ATOM 0 HE22 GLN A 5 14.306 5.783 -4.755 1.00 53.54 H new ATOM 73 N ALA A 6 15.613 3.173 1.691 1.00 31.12 N ATOM 74 CA ALA A 6 16.689 3.140 2.673 1.00 5.13 C ATOM 75 C ALA A 6 16.261 2.395 3.933 1.00 11.40 C ATOM 76 O ALA A 6 15.204 1.764 3.963 1.00 43.50 O ATOM 77 CB ALA A 6 17.132 4.554 3.019 1.00 50.33 C ATOM 0 H ALA A 6 14.952 3.940 1.815 1.00 31.12 H new ATOM 0 HA ALA A 6 17.531 2.604 2.234 1.00 5.13 H new ATOM 0 HB1 ALA A 6 17.936 4.514 3.754 1.00 50.33 H new ATOM 0 HB2 ALA A 6 17.488 5.054 2.118 1.00 50.33 H new ATOM 0 HB3 ALA A 6 16.290 5.108 3.433 1.00 50.33 H new ATOM 83 N TRP A 7 17.087 2.472 4.970 1.00 41.42 N ATOM 84 CA TRP A 7 16.793 1.804 6.233 1.00 40.34 C ATOM 85 C TRP A 7 16.343 2.809 7.288 1.00 24.50 C ATOM 86 O TRP A 7 16.578 4.012 7.174 1.00 74.22 O ATOM 87 CB TRP A 7 18.023 1.041 6.728 1.00 54.11 C ATOM 88 CG TRP A 7 18.022 -0.405 6.336 1.00 75.52 C ATOM 89 CD1 TRP A 7 17.436 -0.955 5.231 1.00 11.21 C ATOM 90 CD2 TRP A 7 18.634 -1.487 7.047 1.00 15.44 C ATOM 91 NE1 TRP A 7 17.647 -2.312 5.213 1.00 30.51 N ATOM 92 CE2 TRP A 7 18.380 -2.663 6.316 1.00 72.41 C ATOM 93 CE3 TRP A 7 19.373 -1.575 8.230 1.00 72.10 C ATOM 94 CZ2 TRP A 7 18.839 -3.911 6.731 1.00 54.23 C ATOM 95 CZ3 TRP A 7 19.827 -2.814 8.640 1.00 2.14 C ATOM 96 CH2 TRP A 7 19.560 -3.968 7.892 1.00 33.12 C ATOM 0 H TRP A 7 17.966 2.990 4.961 1.00 41.42 H new ATOM 0 HA TRP A 7 15.981 1.097 6.062 1.00 40.34 H new ATOM 0 HB2 TRP A 7 18.920 1.517 6.332 1.00 54.11 H new ATOM 0 HB3 TRP A 7 18.075 1.116 7.814 1.00 54.11 H new ATOM 0 HD1 TRP A 7 16.887 -0.404 4.482 1.00 11.21 H new ATOM 0 HE1 TRP A 7 17.312 -2.954 4.495 1.00 30.51 H new ATOM 0 HE3 TRP A 7 19.585 -0.691 8.813 1.00 72.10 H new ATOM 0 HZ2 TRP A 7 18.633 -4.802 6.156 1.00 54.23 H new ATOM 0 HZ3 TRP A 7 20.398 -2.894 9.553 1.00 2.14 H new ATOM 0 HH2 TRP A 7 19.931 -4.921 8.239 1.00 33.12 H new ATOM 107 N PRO A 8 15.682 2.306 8.341 1.00 24.23 N ATOM 108 CA PRO A 8 15.397 0.875 8.488 1.00 44.42 C ATOM 109 C PRO A 8 14.364 0.384 7.480 1.00 13.02 C ATOM 110 O PRO A 8 13.666 1.169 6.838 1.00 73.11 O ATOM 111 CB PRO A 8 14.849 0.767 9.913 1.00 52.13 C ATOM 112 CG PRO A 8 14.290 2.116 10.207 1.00 1.41 C ATOM 113 CD PRO A 8 15.162 3.095 9.470 1.00 13.30 C ATOM 0 HA PRO A 8 16.281 0.262 8.310 1.00 44.42 H new ATOM 0 HB2 PRO A 8 14.082 -0.004 9.985 1.00 52.13 H new ATOM 0 HB3 PRO A 8 15.635 0.501 10.620 1.00 52.13 H new ATOM 0 HG2 PRO A 8 13.254 2.190 9.876 1.00 1.41 H new ATOM 0 HG3 PRO A 8 14.297 2.316 11.278 1.00 1.41 H new ATOM 0 HD2 PRO A 8 14.594 3.960 9.128 1.00 13.30 H new ATOM 0 HD3 PRO A 8 15.967 3.471 10.102 1.00 13.30 H new ATOM 121 N PRO A 9 14.261 -0.946 7.337 1.00 10.42 N ATOM 122 CA PRO A 9 13.314 -1.571 6.410 1.00 72.24 C ATOM 123 C PRO A 9 11.867 -1.410 6.862 1.00 13.32 C ATOM 124 O PRO A 9 11.297 -2.307 7.483 1.00 21.53 O ATOM 125 CB PRO A 9 13.719 -3.047 6.431 1.00 61.24 C ATOM 126 CG PRO A 9 14.375 -3.241 7.754 1.00 63.01 C ATOM 127 CD PRO A 9 15.061 -1.941 8.070 1.00 2.24 C ATOM 0 HA PRO A 9 13.354 -1.117 5.420 1.00 72.24 H new ATOM 0 HB2 PRO A 9 12.851 -3.697 6.320 1.00 61.24 H new ATOM 0 HB3 PRO A 9 14.400 -3.282 5.613 1.00 61.24 H new ATOM 0 HG2 PRO A 9 13.642 -3.492 8.520 1.00 63.01 H new ATOM 0 HG3 PRO A 9 15.091 -4.062 7.718 1.00 63.01 H new ATOM 0 HD2 PRO A 9 15.068 -1.740 9.141 1.00 2.24 H new ATOM 0 HD3 PRO A 9 16.100 -1.944 7.739 1.00 2.24 H new ATOM 135 N ILE A 10 11.278 -0.261 6.547 1.00 73.21 N ATOM 136 CA ILE A 10 9.896 0.016 6.920 1.00 3.12 C ATOM 137 C ILE A 10 9.021 0.209 5.686 1.00 24.42 C ATOM 138 O ILE A 10 9.346 0.998 4.799 1.00 55.33 O ATOM 139 CB ILE A 10 9.794 1.270 7.809 1.00 61.13 C ATOM 140 CG1 ILE A 10 8.343 1.503 8.235 1.00 22.41 C ATOM 141 CG2 ILE A 10 10.337 2.486 7.073 1.00 23.03 C ATOM 142 CD1 ILE A 10 7.799 0.420 9.141 1.00 53.40 C ATOM 0 H ILE A 10 11.736 0.493 6.035 1.00 73.21 H new ATOM 0 HA ILE A 10 9.542 -0.848 7.482 1.00 3.12 H new ATOM 0 HB ILE A 10 10.395 1.113 8.705 1.00 61.13 H new ATOM 0 HG12 ILE A 10 8.272 2.463 8.746 1.00 22.41 H new ATOM 0 HG13 ILE A 10 7.717 1.569 7.345 1.00 22.41 H new ATOM 0 HG21 ILE A 10 10.258 3.364 7.714 1.00 23.03 H new ATOM 0 HG22 ILE A 10 11.382 2.318 6.815 1.00 23.03 H new ATOM 0 HG23 ILE A 10 9.760 2.648 6.163 1.00 23.03 H new ATOM 0 HD11 ILE A 10 6.766 0.650 9.403 1.00 53.40 H new ATOM 0 HD12 ILE A 10 7.837 -0.539 8.625 1.00 53.40 H new ATOM 0 HD13 ILE A 10 8.401 0.368 10.048 1.00 53.40 H new ATOM 154 N CYS A 11 7.909 -0.517 5.637 1.00 24.31 N ATOM 155 CA CYS A 11 6.985 -0.427 4.513 1.00 4.51 C ATOM 156 C CYS A 11 5.580 -0.075 4.992 1.00 74.34 C ATOM 157 O CYS A 11 5.056 -0.692 5.919 1.00 33.05 O ATOM 158 CB CYS A 11 6.958 -1.747 3.740 1.00 1.25 C ATOM 159 SG CYS A 11 8.379 -1.986 2.626 1.00 4.04 S ATOM 0 H CYS A 11 7.626 -1.175 6.363 1.00 24.31 H new ATOM 0 HA CYS A 11 7.333 0.366 3.851 1.00 4.51 H new ATOM 0 HB2 CYS A 11 6.925 -2.572 4.452 1.00 1.25 H new ATOM 0 HB3 CYS A 11 6.039 -1.794 3.155 1.00 1.25 H new ATOM 164 N PHE A 12 4.974 0.920 4.352 1.00 61.45 N ATOM 165 CA PHE A 12 3.629 1.354 4.712 1.00 64.05 C ATOM 166 C PHE A 12 2.599 0.285 4.357 1.00 45.52 C ATOM 167 O PHE A 12 2.846 -0.604 3.542 1.00 54.35 O ATOM 168 CB PHE A 12 3.287 2.665 4.001 1.00 74.23 C ATOM 169 CG PHE A 12 3.729 3.888 4.752 1.00 65.31 C ATOM 170 CD1 PHE A 12 5.073 4.217 4.836 1.00 73.21 C ATOM 171 CD2 PHE A 12 2.802 4.708 5.375 1.00 64.05 C ATOM 172 CE1 PHE A 12 5.484 5.342 5.526 1.00 34.30 C ATOM 173 CE2 PHE A 12 3.207 5.834 6.066 1.00 43.24 C ATOM 174 CZ PHE A 12 4.550 6.151 6.143 1.00 74.24 C ATOM 0 H PHE A 12 5.393 1.441 3.582 1.00 61.45 H new ATOM 0 HA PHE A 12 3.602 1.515 5.790 1.00 64.05 H new ATOM 0 HB2 PHE A 12 3.752 2.666 3.015 1.00 74.23 H new ATOM 0 HB3 PHE A 12 2.209 2.714 3.845 1.00 74.23 H new ATOM 0 HD1 PHE A 12 5.808 3.587 4.357 1.00 73.21 H new ATOM 0 HD2 PHE A 12 1.751 4.464 5.320 1.00 64.05 H new ATOM 0 HE1 PHE A 12 6.534 5.588 5.583 1.00 34.30 H new ATOM 0 HE2 PHE A 12 2.474 6.466 6.546 1.00 43.24 H new ATOM 0 HZ PHE A 12 4.868 7.029 6.685 1.00 74.24 H new ATOM 184 N PRO A 13 1.417 0.373 4.984 1.00 60.11 N ATOM 185 CA PRO A 13 0.325 -0.577 4.751 1.00 24.53 C ATOM 186 C PRO A 13 -0.289 -0.427 3.364 1.00 44.22 C ATOM 187 O PRO A 13 -0.737 -1.404 2.764 1.00 53.33 O ATOM 188 CB PRO A 13 -0.697 -0.214 5.831 1.00 71.30 C ATOM 189 CG PRO A 13 -0.427 1.217 6.142 1.00 11.32 C ATOM 190 CD PRO A 13 1.054 1.407 5.968 1.00 64.31 C ATOM 0 HA PRO A 13 0.667 -1.611 4.799 1.00 24.53 H new ATOM 0 HB2 PRO A 13 -1.717 -0.356 5.474 1.00 71.30 H new ATOM 0 HB3 PRO A 13 -0.578 -0.841 6.715 1.00 71.30 H new ATOM 0 HG2 PRO A 13 -0.986 1.873 5.475 1.00 11.32 H new ATOM 0 HG3 PRO A 13 -0.735 1.460 7.159 1.00 11.32 H new ATOM 0 HD2 PRO A 13 1.291 2.407 5.606 1.00 64.31 H new ATOM 0 HD3 PRO A 13 1.590 1.273 6.908 1.00 64.31 H new ATOM 198 N ASP A 14 -0.305 0.802 2.860 1.00 41.15 N ATOM 199 CA ASP A 14 -0.863 1.080 1.541 1.00 3.21 C ATOM 200 C ASP A 14 -0.141 0.276 0.465 1.00 62.42 C ATOM 201 O ASP A 14 -0.775 -0.357 -0.381 1.00 24.32 O ATOM 202 CB ASP A 14 -0.768 2.574 1.228 1.00 5.44 C ATOM 203 CG ASP A 14 0.649 3.010 0.908 1.00 31.32 C ATOM 204 OD1 ASP A 14 1.568 2.648 1.672 1.00 24.51 O ATOM 205 OD2 ASP A 14 0.838 3.712 -0.107 1.00 21.12 O ATOM 0 H ASP A 14 0.062 1.621 3.344 1.00 41.15 H new ATOM 0 HA ASP A 14 -1.912 0.784 1.548 1.00 3.21 H new ATOM 0 HB2 ASP A 14 -1.416 2.807 0.383 1.00 5.44 H new ATOM 0 HB3 ASP A 14 -1.137 3.145 2.080 1.00 5.44 H new TER 210 ASP A 14