USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 107 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 6 LYS NZ :NH3+ -141:sc= -0.118 (180deg=-1.69!) USER MOD Set 1.2: A 10 LYS NZ :NH3+ 144:sc= 0.277 (180deg=-1.23!) USER MOD Single : A 1 TRP N :NH3+ -171:sc= -3.86! (180deg=-4.33!) USER MOD Single : A 2 LYS NZ :NH3+ 174:sc= -0.383 (180deg=-0.423) USER MOD Single : A 5 SER OG : rot 71:sc= 0.0418 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.390 0.091 0.200 1.00 44.41 N ATOM 2 CA TRP A 1 2.113 0.106 -1.067 1.00 74.22 C ATOM 3 C TRP A 1 3.301 -0.848 -1.027 1.00 63.12 C ATOM 4 O TRP A 1 3.235 -1.914 -0.414 1.00 51.22 O ATOM 5 CB TRP A 1 2.590 1.523 -1.389 1.00 65.44 C ATOM 6 CG TRP A 1 3.602 2.044 -0.414 1.00 43.24 C ATOM 7 CD1 TRP A 1 4.936 2.233 -0.640 1.00 10.23 C ATOM 8 CD2 TRP A 1 3.362 2.442 0.940 1.00 72.22 C ATOM 9 NE1 TRP A 1 5.539 2.724 0.493 1.00 1.21 N ATOM 10 CE2 TRP A 1 4.595 2.862 1.476 1.00 71.12 C ATOM 11 CE3 TRP A 1 2.225 2.486 1.751 1.00 31.21 C ATOM 12 CZ2 TRP A 1 4.720 3.318 2.785 1.00 23.14 C ATOM 13 CZ3 TRP A 1 2.351 2.938 3.051 1.00 41.33 C ATOM 14 CH2 TRP A 1 3.591 3.350 3.557 1.00 11.23 C ATOM 0 H1 TRP A 1 0.504 0.627 0.101 1.00 44.41 H new ATOM 0 H2 TRP A 1 1.173 -0.891 0.464 1.00 44.41 H new ATOM 0 H3 TRP A 1 1.977 0.527 0.940 1.00 44.41 H new ATOM 0 HA TRP A 1 1.431 -0.226 -1.850 1.00 74.22 H new ATOM 0 HB2 TRP A 1 3.021 1.535 -2.390 1.00 65.44 H new ATOM 0 HB3 TRP A 1 1.731 2.194 -1.403 1.00 65.44 H new ATOM 0 HD1 TRP A 1 5.442 2.027 -1.572 1.00 10.23 H new ATOM 0 HE1 TRP A 1 6.529 2.949 0.587 1.00 1.21 H new ATOM 0 HE3 TRP A 1 1.265 2.172 1.369 1.00 31.21 H new ATOM 0 HZ2 TRP A 1 5.675 3.635 3.178 1.00 23.14 H new ATOM 0 HZ3 TRP A 1 1.479 2.974 3.687 1.00 41.33 H new ATOM 0 HH2 TRP A 1 3.657 3.700 4.577 1.00 11.23 H new ATOM 25 N LYS A 2 4.389 -0.459 -1.684 1.00 31.21 N ATOM 26 CA LYS A 2 5.594 -1.279 -1.722 1.00 41.04 C ATOM 27 C LYS A 2 6.053 -1.638 -0.313 1.00 20.22 C ATOM 28 O LYS A 2 6.568 -2.732 -0.076 1.00 74.12 O ATOM 29 CB LYS A 2 6.713 -0.543 -2.462 1.00 42.43 C ATOM 30 CG LYS A 2 8.035 -0.535 -1.714 1.00 71.31 C ATOM 31 CD LYS A 2 8.124 0.637 -0.752 1.00 5.23 C ATOM 32 CE LYS A 2 8.853 1.817 -1.377 1.00 13.10 C ATOM 33 NZ LYS A 2 8.208 2.258 -2.645 1.00 12.33 N ATOM 0 H LYS A 2 4.461 0.419 -2.197 1.00 31.21 H new ATOM 0 HA LYS A 2 5.359 -2.201 -2.254 1.00 41.04 H new ATOM 0 HB2 LYS A 2 6.860 -1.008 -3.437 1.00 42.43 H new ATOM 0 HB3 LYS A 2 6.402 0.486 -2.643 1.00 42.43 H new ATOM 0 HG2 LYS A 2 8.148 -1.469 -1.163 1.00 71.31 H new ATOM 0 HG3 LYS A 2 8.857 -0.485 -2.427 1.00 71.31 H new ATOM 0 HD2 LYS A 2 7.121 0.943 -0.456 1.00 5.23 H new ATOM 0 HD3 LYS A 2 8.643 0.326 0.155 1.00 5.23 H new ATOM 0 HE2 LYS A 2 8.872 2.647 -0.671 1.00 13.10 H new ATOM 0 HE3 LYS A 2 9.889 1.541 -1.573 1.00 13.10 H new ATOM 0 HZ1 LYS A 2 8.671 3.124 -2.987 1.00 12.33 H new ATOM 0 HZ2 LYS A 2 8.302 1.510 -3.361 1.00 12.33 H new ATOM 0 HZ3 LYS A 2 7.200 2.448 -2.474 1.00 12.33 H new ATOM 47 N LEU A 3 5.863 -0.712 0.620 1.00 34.24 N ATOM 48 CA LEU A 3 6.256 -0.932 2.008 1.00 74.00 C ATOM 49 C LEU A 3 5.288 -1.884 2.704 1.00 62.34 C ATOM 50 O LEU A 3 5.578 -2.402 3.783 1.00 1.22 O ATOM 51 CB LEU A 3 6.309 0.399 2.761 1.00 70.35 C ATOM 52 CG LEU A 3 6.741 0.325 4.225 1.00 25.53 C ATOM 53 CD1 LEU A 3 5.552 0.004 5.117 1.00 23.14 C ATOM 54 CD2 LEU A 3 7.840 -0.713 4.405 1.00 4.40 C ATOM 0 H LEU A 3 5.439 0.198 0.441 1.00 34.24 H new ATOM 0 HA LEU A 3 7.248 -1.385 2.011 1.00 74.00 H new ATOM 0 HB2 LEU A 3 6.993 1.064 2.234 1.00 70.35 H new ATOM 0 HB3 LEU A 3 5.321 0.858 2.717 1.00 70.35 H new ATOM 0 HG LEU A 3 7.136 1.298 4.517 1.00 25.53 H new ATOM 0 HD11 LEU A 3 5.879 -0.045 6.156 1.00 23.14 H new ATOM 0 HD12 LEU A 3 4.797 0.783 5.010 1.00 23.14 H new ATOM 0 HD13 LEU A 3 5.127 -0.956 4.825 1.00 23.14 H new ATOM 0 HD21 LEU A 3 8.135 -0.752 5.453 1.00 4.40 H new ATOM 0 HD22 LEU A 3 7.471 -1.691 4.095 1.00 4.40 H new ATOM 0 HD23 LEU A 3 8.701 -0.440 3.795 1.00 4.40 H new ATOM 66 N LEU A 4 4.139 -2.113 2.078 1.00 60.11 N ATOM 67 CA LEU A 4 3.129 -3.006 2.635 1.00 13.44 C ATOM 68 C LEU A 4 3.203 -4.385 1.988 1.00 44.42 C ATOM 69 O LEU A 4 2.972 -5.402 2.641 1.00 13.34 O ATOM 70 CB LEU A 4 1.732 -2.413 2.440 1.00 42.21 C ATOM 71 CG LEU A 4 1.250 -1.456 3.531 1.00 23.32 C ATOM 72 CD1 LEU A 4 1.294 -2.134 4.892 1.00 0.31 C ATOM 73 CD2 LEU A 4 2.091 -0.188 3.538 1.00 54.43 C ATOM 0 H LEU A 4 3.883 -1.693 1.184 1.00 60.11 H new ATOM 0 HA LEU A 4 3.326 -3.115 3.702 1.00 13.44 H new ATOM 0 HB2 LEU A 4 1.713 -1.884 1.487 1.00 42.21 H new ATOM 0 HB3 LEU A 4 1.018 -3.233 2.363 1.00 42.21 H new ATOM 0 HG LEU A 4 0.217 -1.182 3.317 1.00 23.32 H new ATOM 0 HD11 LEU A 4 0.948 -1.438 5.656 1.00 0.31 H new ATOM 0 HD12 LEU A 4 0.649 -3.013 4.882 1.00 0.31 H new ATOM 0 HD13 LEU A 4 2.317 -2.438 5.114 1.00 0.31 H new ATOM 0 HD21 LEU A 4 1.734 0.481 4.321 1.00 54.43 H new ATOM 0 HD22 LEU A 4 3.133 -0.444 3.727 1.00 54.43 H new ATOM 0 HD23 LEU A 4 2.009 0.308 2.571 1.00 54.43 H new ATOM 85 N SER A 5 3.530 -4.411 0.700 1.00 44.02 N ATOM 86 CA SER A 5 3.634 -5.665 -0.037 1.00 24.10 C ATOM 87 C SER A 5 4.984 -6.332 0.214 1.00 75.14 C ATOM 88 O SER A 5 5.087 -7.558 0.247 1.00 34.55 O ATOM 89 CB SER A 5 3.445 -5.418 -1.535 1.00 22.21 C ATOM 90 OG SER A 5 2.263 -4.677 -1.784 1.00 64.14 O ATOM 0 H SER A 5 3.727 -3.578 0.145 1.00 44.02 H new ATOM 0 HA SER A 5 2.847 -6.332 0.316 1.00 24.10 H new ATOM 0 HB2 SER A 5 4.306 -4.879 -1.929 1.00 22.21 H new ATOM 0 HB3 SER A 5 3.398 -6.372 -2.061 1.00 22.21 H new ATOM 0 HG SER A 5 2.387 -3.753 -1.483 1.00 64.14 H new ATOM 96 N LYS A 6 6.017 -5.515 0.389 1.00 73.22 N ATOM 97 CA LYS A 6 7.361 -6.023 0.638 1.00 74.13 C ATOM 98 C LYS A 6 7.441 -6.703 2.001 1.00 65.03 C ATOM 99 O LYS A 6 8.064 -7.755 2.144 1.00 3.41 O ATOM 100 CB LYS A 6 8.380 -4.885 0.563 1.00 44.54 C ATOM 101 CG LYS A 6 9.711 -5.216 1.215 1.00 2.14 C ATOM 102 CD LYS A 6 9.880 -4.488 2.538 1.00 10.43 C ATOM 103 CE LYS A 6 10.474 -5.397 3.603 1.00 1.22 C ATOM 104 NZ LYS A 6 9.980 -5.052 4.965 1.00 20.51 N ATOM 0 H LYS A 6 5.949 -4.498 0.363 1.00 73.22 H new ATOM 0 HA LYS A 6 7.592 -6.761 -0.130 1.00 74.13 H new ATOM 0 HB2 LYS A 6 8.551 -4.630 -0.483 1.00 44.54 H new ATOM 0 HB3 LYS A 6 7.960 -4.001 1.042 1.00 44.54 H new ATOM 0 HG2 LYS A 6 9.779 -6.291 1.379 1.00 2.14 H new ATOM 0 HG3 LYS A 6 10.524 -4.944 0.542 1.00 2.14 H new ATOM 0 HD2 LYS A 6 10.525 -3.621 2.397 1.00 10.43 H new ATOM 0 HD3 LYS A 6 8.913 -4.115 2.875 1.00 10.43 H new ATOM 0 HE2 LYS A 6 10.223 -6.433 3.377 1.00 1.22 H new ATOM 0 HE3 LYS A 6 11.561 -5.320 3.581 1.00 1.22 H new ATOM 0 HZ1 LYS A 6 10.758 -5.141 5.649 1.00 20.51 H new ATOM 0 HZ2 LYS A 6 9.626 -4.074 4.969 1.00 20.51 H new ATOM 0 HZ3 LYS A 6 9.210 -5.700 5.230 1.00 20.51 H new ATOM 118 N ALA A 7 6.807 -6.096 2.998 1.00 32.23 N ATOM 119 CA ALA A 7 6.804 -6.645 4.348 1.00 23.25 C ATOM 120 C ALA A 7 5.776 -7.763 4.485 1.00 61.13 C ATOM 121 O ALA A 7 6.007 -8.748 5.185 1.00 61.42 O ATOM 122 CB ALA A 7 6.530 -5.546 5.365 1.00 71.54 C ATOM 0 H ALA A 7 6.289 -5.223 2.896 1.00 32.23 H new ATOM 0 HA ALA A 7 7.790 -7.068 4.543 1.00 23.25 H new ATOM 0 HB1 ALA A 7 6.531 -5.971 6.369 1.00 71.54 H new ATOM 0 HB2 ALA A 7 7.305 -4.783 5.293 1.00 71.54 H new ATOM 0 HB3 ALA A 7 5.558 -5.097 5.162 1.00 71.54 H new ATOM 128 N GLN A 8 4.641 -7.602 3.812 1.00 63.33 N ATOM 129 CA GLN A 8 3.578 -8.598 3.860 1.00 75.32 C ATOM 130 C GLN A 8 3.940 -9.822 3.025 1.00 74.12 C ATOM 131 O GLN A 8 3.522 -10.939 3.330 1.00 11.52 O ATOM 132 CB GLN A 8 2.263 -7.996 3.360 1.00 22.12 C ATOM 133 CG GLN A 8 1.130 -9.005 3.262 1.00 1.22 C ATOM 134 CD GLN A 8 -0.189 -8.452 3.765 1.00 3.31 C ATOM 135 OE1 GLN A 8 -0.352 -8.192 4.958 1.00 42.44 O ATOM 136 NE2 GLN A 8 -1.139 -8.269 2.856 1.00 13.51 N ATOM 0 H GLN A 8 4.434 -6.792 3.228 1.00 63.33 H new ATOM 0 HA GLN A 8 3.455 -8.911 4.897 1.00 75.32 H new ATOM 0 HB2 GLN A 8 1.964 -7.190 4.030 1.00 22.12 H new ATOM 0 HB3 GLN A 8 2.427 -7.550 2.379 1.00 22.12 H new ATOM 0 HG2 GLN A 8 1.016 -9.318 2.224 1.00 1.22 H new ATOM 0 HG3 GLN A 8 1.390 -9.894 3.837 1.00 1.22 H new ATOM 0 HE21 GLN A 8 -0.960 -8.498 1.878 1.00 13.51 H new ATOM 0 HE22 GLN A 8 -2.048 -7.899 3.135 1.00 13.51 H new ATOM 145 N GLU A 9 4.718 -9.603 1.970 1.00 64.52 N ATOM 146 CA GLU A 9 5.135 -10.690 1.091 1.00 40.55 C ATOM 147 C GLU A 9 5.764 -11.827 1.891 1.00 53.33 C ATOM 148 O GLU A 9 5.522 -13.002 1.616 1.00 31.34 O ATOM 149 CB GLU A 9 6.128 -10.177 0.045 1.00 0.14 C ATOM 150 CG GLU A 9 6.849 -11.285 -0.704 1.00 51.32 C ATOM 151 CD GLU A 9 7.507 -10.794 -1.979 1.00 3.10 C ATOM 152 OE1 GLU A 9 8.592 -10.182 -1.888 1.00 1.31 O ATOM 153 OE2 GLU A 9 6.938 -11.021 -3.067 1.00 23.41 O ATOM 0 H GLU A 9 5.072 -8.684 1.703 1.00 64.52 H new ATOM 0 HA GLU A 9 4.249 -11.073 0.584 1.00 40.55 H new ATOM 0 HB2 GLU A 9 5.597 -9.551 -0.672 1.00 0.14 H new ATOM 0 HB3 GLU A 9 6.866 -9.543 0.537 1.00 0.14 H new ATOM 0 HG2 GLU A 9 7.606 -11.725 -0.055 1.00 51.32 H new ATOM 0 HG3 GLU A 9 6.139 -12.076 -0.947 1.00 51.32 H new ATOM 160 N LYS A 10 6.573 -11.468 2.882 1.00 52.13 N ATOM 161 CA LYS A 10 7.237 -12.456 3.724 1.00 40.14 C ATOM 162 C LYS A 10 6.388 -12.788 4.946 1.00 12.24 C ATOM 163 O LYS A 10 6.861 -13.422 5.890 1.00 71.14 O ATOM 164 CB LYS A 10 8.608 -11.940 4.166 1.00 10.14 C ATOM 165 CG LYS A 10 8.535 -10.762 5.122 1.00 13.33 C ATOM 166 CD LYS A 10 8.989 -9.474 4.456 1.00 41.11 C ATOM 167 CE LYS A 10 9.746 -8.581 5.427 1.00 64.11 C ATOM 168 NZ LYS A 10 8.875 -8.102 6.535 1.00 54.20 N ATOM 0 H LYS A 10 6.785 -10.499 3.122 1.00 52.13 H new ATOM 0 HA LYS A 10 7.370 -13.366 3.139 1.00 40.14 H new ATOM 0 HB2 LYS A 10 9.156 -12.752 4.644 1.00 10.14 H new ATOM 0 HB3 LYS A 10 9.178 -11.647 3.284 1.00 10.14 H new ATOM 0 HG2 LYS A 10 7.512 -10.646 5.481 1.00 13.33 H new ATOM 0 HG3 LYS A 10 9.158 -10.961 5.994 1.00 13.33 H new ATOM 0 HD2 LYS A 10 9.626 -9.709 3.604 1.00 41.11 H new ATOM 0 HD3 LYS A 10 8.122 -8.939 4.068 1.00 41.11 H new ATOM 0 HE2 LYS A 10 10.592 -9.130 5.841 1.00 64.11 H new ATOM 0 HE3 LYS A 10 10.154 -7.725 4.890 1.00 64.11 H new ATOM 0 HZ1 LYS A 10 9.428 -8.053 7.415 1.00 54.20 H new ATOM 0 HZ2 LYS A 10 8.508 -7.157 6.304 1.00 54.20 H new ATOM 0 HZ3 LYS A 10 8.080 -8.761 6.662 1.00 54.20 H new ATOM 182 N PHE A 11 5.131 -12.356 4.923 1.00 21.41 N ATOM 183 CA PHE A 11 4.216 -12.608 6.030 1.00 74.41 C ATOM 184 C PHE A 11 3.139 -13.611 5.627 1.00 35.42 C ATOM 185 O PHE A 11 2.616 -14.347 6.463 1.00 21.24 O ATOM 186 CB PHE A 11 3.566 -11.302 6.490 1.00 55.24 C ATOM 187 CG PHE A 11 4.535 -10.334 7.105 1.00 43.33 C ATOM 188 CD1 PHE A 11 5.824 -10.731 7.423 1.00 33.41 C ATOM 189 CD2 PHE A 11 4.158 -9.026 7.365 1.00 61.11 C ATOM 190 CE1 PHE A 11 6.719 -9.843 7.989 1.00 52.11 C ATOM 191 CE2 PHE A 11 5.049 -8.133 7.930 1.00 32.10 C ATOM 192 CZ PHE A 11 6.330 -8.542 8.244 1.00 63.34 C ATOM 0 H PHE A 11 4.723 -11.830 4.150 1.00 21.41 H new ATOM 0 HA PHE A 11 4.790 -13.030 6.855 1.00 74.41 H new ATOM 0 HB2 PHE A 11 3.082 -10.826 5.637 1.00 55.24 H new ATOM 0 HB3 PHE A 11 2.784 -11.530 7.214 1.00 55.24 H new ATOM 0 HD1 PHE A 11 6.133 -11.747 7.226 1.00 33.41 H new ATOM 0 HD2 PHE A 11 3.157 -8.701 7.123 1.00 61.11 H new ATOM 0 HE1 PHE A 11 7.721 -10.165 8.232 1.00 52.11 H new ATOM 0 HE2 PHE A 11 4.743 -7.116 8.126 1.00 32.10 H new ATOM 0 HZ PHE A 11 7.026 -7.846 8.688 1.00 63.34 H new ATOM 202 N GLY A 12 2.811 -13.634 4.339 1.00 51.23 N ATOM 203 CA GLY A 12 1.798 -14.549 3.847 1.00 54.23 C ATOM 204 C GLY A 12 2.364 -15.914 3.510 1.00 54.02 C ATOM 205 O GLY A 12 3.251 -16.414 4.202 1.00 54.52 O ATOM 0 H GLY A 12 3.229 -13.035 3.627 1.00 51.23 H new ATOM 0 HA2 GLY A 12 1.016 -14.659 4.599 1.00 54.23 H new ATOM 0 HA3 GLY A 12 1.329 -14.124 2.959 1.00 54.23 H new TER 209 GLY A 12