USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 111 hydrogens (2 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 1 TRP N :NH3+ 151:sc= 0 (180deg=0) USER MOD Set 1.2: A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.0172 X(o=-0.017,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 2.386 0.065 -0.112 1.00 3.34 N ATOM 2 CA TRP A 1 2.829 0.132 -1.500 1.00 3.41 C ATOM 3 C TRP A 1 2.288 -1.046 -2.303 1.00 22.13 C ATOM 4 O TRP A 1 2.362 -2.194 -1.864 1.00 51.05 O ATOM 5 CB TRP A 1 4.356 0.155 -1.571 1.00 14.55 C ATOM 6 CG TRP A 1 4.884 0.290 -2.966 1.00 13.41 C ATOM 7 CD1 TRP A 1 5.348 1.429 -3.561 1.00 63.12 C ATOM 8 CD2 TRP A 1 5.003 -0.751 -3.942 1.00 31.43 C ATOM 9 NE1 TRP A 1 5.746 1.159 -4.848 1.00 0.13 N ATOM 10 CE2 TRP A 1 5.546 -0.171 -5.106 1.00 21.31 C ATOM 11 CE3 TRP A 1 4.705 -2.116 -3.947 1.00 63.42 C ATOM 12 CZ2 TRP A 1 5.795 -0.911 -6.259 1.00 13.15 C ATOM 13 CZ3 TRP A 1 4.952 -2.848 -5.092 1.00 53.41 C ATOM 14 CH2 TRP A 1 5.493 -2.246 -6.235 1.00 12.42 C ATOM 0 H1 TRP A 1 3.093 0.520 0.500 1.00 3.34 H new ATOM 0 H2 TRP A 1 1.475 0.557 -0.014 1.00 3.34 H new ATOM 0 H3 TRP A 1 2.274 -0.930 0.169 1.00 3.34 H new ATOM 0 HA TRP A 1 2.439 1.053 -1.934 1.00 3.41 H new ATOM 0 HB2 TRP A 1 4.728 0.983 -0.968 1.00 14.55 H new ATOM 0 HB3 TRP A 1 4.747 -0.762 -1.129 1.00 14.55 H new ATOM 0 HD1 TRP A 1 5.395 2.399 -3.089 1.00 63.12 H new ATOM 0 HE1 TRP A 1 6.129 1.839 -5.505 1.00 0.13 H new ATOM 0 HE3 TRP A 1 4.289 -2.591 -3.071 1.00 63.42 H new ATOM 0 HZ2 TRP A 1 6.212 -0.448 -7.141 1.00 13.15 H new ATOM 0 HZ3 TRP A 1 4.724 -3.904 -5.106 1.00 53.41 H new ATOM 0 HH2 TRP A 1 5.675 -2.846 -7.114 1.00 12.42 H new ATOM 25 N CYS A 2 1.744 -0.755 -3.479 1.00 41.32 N ATOM 26 CA CYS A 2 1.190 -1.791 -4.343 1.00 45.14 C ATOM 27 C CYS A 2 1.983 -1.898 -5.642 1.00 74.40 C ATOM 28 O CYS A 2 2.832 -1.056 -5.934 1.00 65.22 O ATOM 29 CB CYS A 2 -0.279 -1.494 -4.654 1.00 43.33 C ATOM 30 SG CYS A 2 -1.458 -2.356 -3.565 1.00 74.12 S ATOM 0 H CYS A 2 1.675 0.190 -3.856 1.00 41.32 H new ATOM 0 HA CYS A 2 1.259 -2.743 -3.816 1.00 45.14 H new ATOM 0 HB2 CYS A 2 -0.446 -0.420 -4.575 1.00 43.33 H new ATOM 0 HB3 CYS A 2 -0.484 -1.773 -5.687 1.00 43.33 H new ATOM 35 N ALA A 3 1.701 -2.940 -6.417 1.00 35.32 N ATOM 36 CA ALA A 3 2.387 -3.157 -7.685 1.00 62.01 C ATOM 37 C ALA A 3 2.243 -1.947 -8.601 1.00 50.21 C ATOM 38 O ALA A 3 1.132 -1.485 -8.865 1.00 22.33 O ATOM 39 CB ALA A 3 1.850 -4.406 -8.368 1.00 12.31 C ATOM 0 H ALA A 3 1.002 -3.647 -6.189 1.00 35.32 H new ATOM 0 HA ALA A 3 3.448 -3.298 -7.477 1.00 62.01 H new ATOM 0 HB1 ALA A 3 2.371 -4.556 -9.314 1.00 12.31 H new ATOM 0 HB2 ALA A 3 2.011 -5.271 -7.724 1.00 12.31 H new ATOM 0 HB3 ALA A 3 0.783 -4.287 -8.556 1.00 12.31 H new ATOM 45 N SER A 4 3.372 -1.435 -9.082 1.00 12.13 N ATOM 46 CA SER A 4 3.370 -0.276 -9.965 1.00 14.13 C ATOM 47 C SER A 4 2.612 0.888 -9.333 1.00 5.10 C ATOM 48 O SER A 4 2.052 1.732 -10.032 1.00 65.25 O ATOM 49 CB SER A 4 2.744 -0.635 -11.314 1.00 53.50 C ATOM 50 OG SER A 4 3.296 0.148 -12.358 1.00 24.24 O ATOM 0 H SER A 4 4.299 -1.805 -8.874 1.00 12.13 H new ATOM 0 HA SER A 4 4.404 0.030 -10.123 1.00 14.13 H new ATOM 0 HB2 SER A 4 2.906 -1.692 -11.524 1.00 53.50 H new ATOM 0 HB3 SER A 4 1.666 -0.480 -11.271 1.00 53.50 H new ATOM 0 HG SER A 4 2.880 -0.102 -13.209 1.00 24.24 H new ATOM 56 N GLY A 5 2.597 0.924 -8.004 1.00 74.25 N ATOM 57 CA GLY A 5 1.905 1.987 -7.299 1.00 54.24 C ATOM 58 C GLY A 5 0.404 1.939 -7.508 1.00 20.44 C ATOM 59 O GLY A 5 -0.251 2.977 -7.602 1.00 51.23 O ATOM 0 H GLY A 5 3.052 0.236 -7.403 1.00 74.25 H new ATOM 0 HA2 GLY A 5 2.123 1.914 -6.234 1.00 54.24 H new ATOM 0 HA3 GLY A 5 2.285 2.951 -7.637 1.00 54.24 H new ATOM 63 N CYS A 6 -0.143 0.731 -7.581 1.00 51.44 N ATOM 64 CA CYS A 6 -1.576 0.550 -7.783 1.00 22.12 C ATOM 65 C CYS A 6 -2.354 0.939 -6.530 1.00 32.42 C ATOM 66 O CYS A 6 -1.767 1.282 -5.503 1.00 41.43 O ATOM 67 CB CYS A 6 -1.881 -0.902 -8.156 1.00 62.14 C ATOM 68 SG CYS A 6 -1.766 -1.250 -9.940 1.00 73.32 S ATOM 0 H CYS A 6 0.385 -0.138 -7.503 1.00 51.44 H new ATOM 0 HA CYS A 6 -1.888 1.200 -8.600 1.00 22.12 H new ATOM 0 HB2 CYS A 6 -1.190 -1.556 -7.624 1.00 62.14 H new ATOM 0 HB3 CYS A 6 -2.885 -1.151 -7.812 1.00 62.14 H new ATOM 73 N ARG A 7 -3.679 0.882 -6.621 1.00 23.04 N ATOM 74 CA ARG A 7 -4.539 1.230 -5.495 1.00 41.31 C ATOM 75 C ARG A 7 -4.857 -0.002 -4.655 1.00 21.14 C ATOM 76 O ARG A 7 -5.170 -1.068 -5.188 1.00 45.42 O ATOM 77 CB ARG A 7 -5.835 1.870 -5.994 1.00 43.14 C ATOM 78 CG ARG A 7 -5.769 3.385 -6.091 1.00 71.51 C ATOM 79 CD ARG A 7 -7.152 3.994 -6.255 1.00 54.43 C ATOM 80 NE ARG A 7 -7.794 3.568 -7.496 1.00 40.42 N ATOM 81 CZ ARG A 7 -9.087 3.737 -7.751 1.00 3.22 C ATOM 82 NH1 ARG A 7 -9.872 4.320 -6.855 1.00 34.04 N1+ ATOM 83 NH2 ARG A 7 -9.597 3.323 -8.904 1.00 14.11 N ATOM 0 H ARG A 7 -4.181 0.598 -7.463 1.00 23.04 H new ATOM 0 HA ARG A 7 -4.006 1.947 -4.870 1.00 41.31 H new ATOM 0 HB2 ARG A 7 -6.077 1.462 -6.975 1.00 43.14 H new ATOM 0 HB3 ARG A 7 -6.649 1.593 -5.324 1.00 43.14 H new ATOM 0 HG2 ARG A 7 -5.297 3.788 -5.195 1.00 71.51 H new ATOM 0 HG3 ARG A 7 -5.143 3.669 -6.936 1.00 71.51 H new ATOM 0 HD2 ARG A 7 -7.776 3.710 -5.408 1.00 54.43 H new ATOM 0 HD3 ARG A 7 -7.073 5.081 -6.242 1.00 54.43 H new ATOM 0 HE ARG A 7 -7.218 3.116 -8.206 1.00 40.42 H new ATOM 0 HH11 ARG A 7 -9.483 4.640 -5.968 1.00 34.04 H new ATOM 0 HH12 ARG A 7 -10.864 4.449 -7.053 1.00 34.04 H new ATOM 0 HH21 ARG A 7 -8.996 2.874 -9.596 1.00 14.11 H new ATOM 0 HH22 ARG A 7 -10.590 3.453 -9.099 1.00 14.11 H new ATOM 97 N LYS A 8 -4.775 0.149 -3.337 1.00 1.13 N ATOM 98 CA LYS A 8 -5.056 -0.951 -2.421 1.00 71.30 C ATOM 99 C LYS A 8 -6.554 -1.227 -2.345 1.00 21.10 C ATOM 100 O LYS A 8 -7.373 -0.345 -2.607 1.00 70.40 O ATOM 101 CB LYS A 8 -4.513 -0.631 -1.026 1.00 72.54 C ATOM 102 CG LYS A 8 -3.110 -1.159 -0.783 1.00 44.53 C ATOM 103 CD LYS A 8 -2.617 -0.810 0.611 1.00 70.32 C ATOM 104 CE LYS A 8 -1.590 -1.816 1.107 1.00 5.21 C ATOM 105 NZ LYS A 8 -0.237 -1.552 0.544 1.00 31.55 N1+ ATOM 0 H LYS A 8 -4.516 1.023 -2.879 1.00 1.13 H new ATOM 0 HA LYS A 8 -4.560 -1.844 -2.801 1.00 71.30 H new ATOM 0 HB2 LYS A 8 -4.515 0.450 -0.884 1.00 72.54 H new ATOM 0 HB3 LYS A 8 -5.185 -1.052 -0.278 1.00 72.54 H new ATOM 0 HG2 LYS A 8 -3.100 -2.241 -0.913 1.00 44.53 H new ATOM 0 HG3 LYS A 8 -2.430 -0.742 -1.526 1.00 44.53 H new ATOM 0 HD2 LYS A 8 -2.177 0.187 0.603 1.00 70.32 H new ATOM 0 HD3 LYS A 8 -3.461 -0.781 1.300 1.00 70.32 H new ATOM 0 HE2 LYS A 8 -1.543 -1.781 2.195 1.00 5.21 H new ATOM 0 HE3 LYS A 8 -1.907 -2.823 0.834 1.00 5.21 H new ATOM 0 HZ1 LYS A 8 0.434 -2.259 0.906 1.00 31.55 H new ATOM 0 HZ2 LYS A 8 -0.275 -1.611 -0.494 1.00 31.55 H new ATOM 0 HZ3 LYS A 8 0.077 -0.601 0.826 1.00 31.55 H new ATOM 119 N LYS A 9 -6.906 -2.456 -1.982 1.00 71.40 N ATOM 120 CA LYS A 9 -8.306 -2.848 -1.868 1.00 54.21 C ATOM 121 C LYS A 9 -8.577 -3.512 -0.522 1.00 13.31 C ATOM 122 O LYS A 9 -7.650 -3.933 0.171 1.00 11.22 O ATOM 123 CB LYS A 9 -8.685 -3.800 -3.005 1.00 75.11 C ATOM 124 CG LYS A 9 -8.180 -3.354 -4.366 1.00 0.41 C ATOM 125 CD LYS A 9 -8.560 -4.345 -5.454 1.00 54.23 C ATOM 126 CE LYS A 9 -7.749 -5.626 -5.349 1.00 52.20 C ATOM 127 NZ LYS A 9 -8.305 -6.707 -6.210 1.00 3.32 N1+ ATOM 0 H LYS A 9 -6.241 -3.198 -1.762 1.00 71.40 H new ATOM 0 HA LYS A 9 -8.916 -1.948 -1.938 1.00 54.21 H new ATOM 0 HB2 LYS A 9 -8.287 -4.791 -2.786 1.00 75.11 H new ATOM 0 HB3 LYS A 9 -9.770 -3.894 -3.042 1.00 75.11 H new ATOM 0 HG2 LYS A 9 -8.593 -2.374 -4.605 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -7.096 -3.244 -4.335 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -9.622 -4.579 -5.380 1.00 54.23 H new ATOM 0 HD3 LYS A 9 -8.401 -3.892 -6.432 1.00 54.23 H new ATOM 0 HE2 LYS A 9 -6.717 -5.427 -5.637 1.00 52.20 H new ATOM 0 HE3 LYS A 9 -7.731 -5.961 -4.312 1.00 52.20 H new ATOM 0 HZ1 LYS A 9 -7.724 -7.564 -6.110 1.00 3.32 H new ATOM 0 HZ2 LYS A 9 -9.281 -6.915 -5.919 1.00 3.32 H new ATOM 0 HZ3 LYS A 9 -8.298 -6.398 -7.203 1.00 3.32 H new ATOM 141 N ARG A 10 -9.853 -3.605 -0.159 1.00 42.35 N ATOM 142 CA ARG A 10 -10.244 -4.219 1.104 1.00 52.01 C ATOM 143 C ARG A 10 -9.800 -5.678 1.160 1.00 11.11 C ATOM 144 O ARG A 10 -9.570 -6.226 2.238 1.00 74.55 O ATOM 145 CB ARG A 10 -11.760 -4.129 1.291 1.00 51.12 C ATOM 146 CG ARG A 10 -12.552 -4.722 0.136 1.00 13.14 C ATOM 147 CD ARG A 10 -13.107 -3.638 -0.774 1.00 34.00 C ATOM 148 NE ARG A 10 -14.441 -3.209 -0.363 1.00 21.21 N ATOM 149 CZ ARG A 10 -15.228 -2.440 -1.108 1.00 24.23 C ATOM 150 NH1 ARG A 10 -14.816 -2.018 -2.296 1.00 40.45 N1+ ATOM 151 NH2 ARG A 10 -16.429 -2.092 -0.666 1.00 23.03 N ATOM 0 H ARG A 10 -10.632 -3.263 -0.721 1.00 42.35 H new ATOM 0 HA ARG A 10 -9.752 -3.676 1.911 1.00 52.01 H new ATOM 0 HB2 ARG A 10 -12.035 -4.644 2.212 1.00 51.12 H new ATOM 0 HB3 ARG A 10 -12.041 -3.083 1.414 1.00 51.12 H new ATOM 0 HG2 ARG A 10 -11.912 -5.390 -0.440 1.00 13.14 H new ATOM 0 HG3 ARG A 10 -13.372 -5.325 0.527 1.00 13.14 H new ATOM 0 HD2 ARG A 10 -12.433 -2.781 -0.770 1.00 34.00 H new ATOM 0 HD3 ARG A 10 -13.145 -4.009 -1.798 1.00 34.00 H new ATOM 0 HE ARG A 10 -14.788 -3.516 0.546 1.00 21.21 H new ATOM 0 HH11 ARG A 10 -13.893 -2.284 -2.640 1.00 40.45 H new ATOM 0 HH12 ARG A 10 -15.422 -1.428 -2.866 1.00 40.45 H new ATOM 0 HH21 ARG A 10 -16.750 -2.415 0.247 1.00 23.03 H new ATOM 0 HH22 ARG A 10 -17.032 -1.502 -1.239 1.00 23.03 H new ATOM 165 N HIS A 11 -9.681 -6.300 -0.008 1.00 63.14 N ATOM 166 CA HIS A 11 -9.264 -7.696 -0.092 1.00 63.21 C ATOM 167 C HIS A 11 -7.765 -7.830 0.157 1.00 34.14 C ATOM 168 O HIS A 11 -7.270 -8.916 0.458 1.00 62.34 O ATOM 169 CB HIS A 11 -9.619 -8.275 -1.461 1.00 2.34 C ATOM 170 CG HIS A 11 -11.041 -8.734 -1.568 1.00 33.15 C ATOM 171 ND1 HIS A 11 -11.478 -9.612 -2.538 1.00 3.31 N ATOM 172 CD2 HIS A 11 -12.126 -8.434 -0.818 1.00 60.12 C ATOM 173 CE1 HIS A 11 -12.771 -9.831 -2.380 1.00 34.32 C ATOM 174 NE2 HIS A 11 -13.188 -9.128 -1.343 1.00 71.45 N ATOM 0 H HIS A 11 -9.867 -5.860 -0.909 1.00 63.14 H new ATOM 0 HA HIS A 11 -9.794 -8.255 0.679 1.00 63.21 H new ATOM 0 HB2 HIS A 11 -9.431 -7.521 -2.225 1.00 2.34 H new ATOM 0 HB3 HIS A 11 -8.958 -9.115 -1.673 1.00 2.34 H new ATOM 0 HD2 HIS A 11 -12.152 -7.772 0.035 1.00 60.12 H new ATOM 0 HE1 HIS A 11 -13.383 -10.475 -2.994 1.00 34.32 H new ATOM 0 HE2 HIS A 11 -14.144 -9.104 -0.989 1.00 71.45 H new ATOM 182 N GLY A 12 -7.046 -6.719 0.030 1.00 2.32 N ATOM 183 CA GLY A 12 -5.610 -6.736 0.243 1.00 52.31 C ATOM 184 C GLY A 12 -4.830 -6.660 -1.054 1.00 72.04 C ATOM 185 O GLY A 12 -3.643 -6.339 -1.054 1.00 53.04 O ATOM 0 H GLY A 12 -7.432 -5.808 -0.217 1.00 2.32 H new ATOM 0 HA2 GLY A 12 -5.331 -5.897 0.881 1.00 52.31 H new ATOM 0 HA3 GLY A 12 -5.336 -7.647 0.775 1.00 52.31 H new ATOM 189 N GLY A 13 -5.499 -6.960 -2.163 1.00 52.32 N ATOM 190 CA GLY A 13 -4.844 -6.920 -3.457 1.00 72.10 C ATOM 191 C GLY A 13 -4.616 -5.505 -3.950 1.00 54.41 C ATOM 192 O GLY A 13 -4.765 -4.544 -3.192 1.00 73.41 O ATOM 0 H GLY A 13 -6.482 -7.230 -2.188 1.00 52.32 H new ATOM 0 HA2 GLY A 13 -3.887 -7.437 -3.392 1.00 72.10 H new ATOM 0 HA3 GLY A 13 -5.450 -7.461 -4.184 1.00 72.10 H new ATOM 196 N CYS A 14 -4.252 -5.372 -5.220 1.00 62.11 N ATOM 197 CA CYS A 14 -4.001 -4.064 -5.813 1.00 14.51 C ATOM 198 C CYS A 14 -4.738 -3.918 -7.140 1.00 15.33 C ATOM 199 O CYS A 14 -4.610 -4.760 -8.030 1.00 61.41 O ATOM 200 CB CYS A 14 -2.500 -3.857 -6.025 1.00 44.31 C ATOM 201 SG CYS A 14 -1.484 -4.228 -4.559 1.00 42.51 S ATOM 0 H CYS A 14 -4.124 -6.156 -5.860 1.00 62.11 H new ATOM 0 HA CYS A 14 -4.373 -3.304 -5.126 1.00 14.51 H new ATOM 0 HB2 CYS A 14 -2.170 -4.487 -6.851 1.00 44.31 H new ATOM 0 HB3 CYS A 14 -2.325 -2.823 -6.323 1.00 44.31 H new ATOM 206 N SER A 15 -5.509 -2.843 -7.268 1.00 43.14 N ATOM 207 CA SER A 15 -6.270 -2.588 -8.486 1.00 44.33 C ATOM 208 C SER A 15 -5.397 -1.916 -9.541 1.00 53.15 C ATOM 209 O SER A 15 -4.774 -0.886 -9.284 1.00 4.22 O ATOM 210 CB SER A 15 -7.485 -1.710 -8.179 1.00 62.42 C ATOM 211 OG SER A 15 -8.157 -1.336 -9.369 1.00 33.25 O ATOM 0 H SER A 15 -5.623 -2.134 -6.543 1.00 43.14 H new ATOM 0 HA SER A 15 -6.612 -3.546 -8.878 1.00 44.33 H new ATOM 0 HB2 SER A 15 -8.170 -2.248 -7.524 1.00 62.42 H new ATOM 0 HB3 SER A 15 -7.166 -0.817 -7.642 1.00 62.42 H new ATOM 0 HG SER A 15 -8.930 -0.777 -9.146 1.00 33.25 H new ATOM 217 N CYS A 16 -5.355 -2.509 -10.730 1.00 24.54 N ATOM 218 CA CYS A 16 -4.558 -1.971 -11.826 1.00 0.51 C ATOM 219 C CYS A 16 -5.369 -1.928 -13.118 1.00 2.04 C ATOM 220 O CYS A 16 -6.427 -2.549 -13.220 1.00 12.32 O ATOM 221 CB CYS A 16 -3.298 -2.814 -12.029 1.00 43.33 C ATOM 222 SG CYS A 16 -2.385 -3.169 -10.494 1.00 45.03 S ATOM 0 H CYS A 16 -5.864 -3.363 -10.959 1.00 24.54 H new ATOM 0 HA CYS A 16 -4.268 -0.953 -11.566 1.00 0.51 H new ATOM 0 HB2 CYS A 16 -3.577 -3.757 -12.499 1.00 43.33 H new ATOM 0 HB3 CYS A 16 -2.635 -2.296 -12.722 1.00 43.33 H new HETATM 227 N NH2 A 17 -4.865 -1.190 -14.102 1.00 32.22 N TER 230 NH2 A 17