USER MOD reduce.3.24.130724 H: found=0, std=0, add=123, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 124 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 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 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N ALA A 2 3.179 -2.450 -0.010 1.00 62.54 N ATOM 18 CA ALA A 2 4.455 -3.147 -0.120 1.00 10.13 C ATOM 19 C ALA A 2 4.313 -4.429 -0.933 1.00 13.10 C ATOM 20 O ALA A 2 4.622 -5.519 -0.451 1.00 14.44 O ATOM 21 CB ALA A 2 5.008 -3.456 1.264 1.00 51.33 C ATOM 0 HA ALA A 2 5.154 -2.493 -0.642 1.00 10.13 H new ATOM 0 HB1 ALA A 2 5.961 -3.976 1.167 1.00 51.33 H new ATOM 0 HB2 ALA A 2 5.157 -2.526 1.812 1.00 51.33 H new ATOM 0 HB3 ALA A 2 4.303 -4.087 1.805 1.00 51.33 H new ATOM 27 N ARG A 3 3.843 -4.291 -2.168 1.00 72.45 N ATOM 28 CA ARG A 3 3.658 -5.439 -3.048 1.00 31.52 C ATOM 29 C ARG A 3 4.964 -6.210 -3.218 1.00 50.21 C ATOM 30 O ARG A 3 4.960 -7.388 -3.573 1.00 1.15 O ATOM 31 CB ARG A 3 3.140 -4.985 -4.413 1.00 52.34 C ATOM 32 CG ARG A 3 4.224 -4.884 -5.473 1.00 44.45 C ATOM 33 CD ARG A 3 3.680 -4.317 -6.775 1.00 50.33 C ATOM 34 NE ARG A 3 3.257 -5.369 -7.696 1.00 13.52 N ATOM 35 CZ ARG A 3 2.719 -5.130 -8.887 1.00 24.20 C ATOM 36 NH1 ARG A 3 2.541 -3.883 -9.300 1.00 2.00 N ATOM 37 NH2 ARG A 3 2.360 -6.141 -9.668 1.00 54.31 N ATOM 0 H ARG A 3 3.583 -3.396 -2.582 1.00 72.45 H new ATOM 0 HA ARG A 3 2.922 -6.100 -2.590 1.00 31.52 H new ATOM 0 HB2 ARG A 3 2.375 -5.684 -4.753 1.00 52.34 H new ATOM 0 HB3 ARG A 3 2.658 -4.013 -4.304 1.00 52.34 H new ATOM 0 HG2 ARG A 3 5.032 -4.250 -5.109 1.00 44.45 H new ATOM 0 HG3 ARG A 3 4.650 -5.871 -5.655 1.00 44.45 H new ATOM 0 HD2 ARG A 3 2.836 -3.662 -6.560 1.00 50.33 H new ATOM 0 HD3 ARG A 3 4.445 -3.704 -7.251 1.00 50.33 H new ATOM 0 HE ARG A 3 3.381 -6.340 -7.409 1.00 13.52 H new ATOM 0 HH11 ARG A 3 2.817 -3.104 -8.703 1.00 2.00 H new ATOM 0 HH12 ARG A 3 2.128 -3.703 -10.215 1.00 2.00 H new ATOM 0 HH21 ARG A 3 2.497 -7.102 -9.354 1.00 54.31 H new ATOM 0 HH22 ARG A 3 1.947 -5.957 -10.582 1.00 54.31 H new ATOM 51 N GLY A 4 6.081 -5.535 -2.963 1.00 51.23 N ATOM 52 CA GLY A 4 7.379 -6.171 -3.094 1.00 75.35 C ATOM 53 C GLY A 4 7.480 -7.452 -2.290 1.00 3.22 C ATOM 54 O GLY A 4 8.319 -8.307 -2.575 1.00 1.53 O ATOM 0 H GLY A 4 6.110 -4.559 -2.668 1.00 51.23 H new ATOM 0 HA2 GLY A 4 7.569 -6.389 -4.145 1.00 75.35 H new ATOM 0 HA3 GLY A 4 8.154 -5.478 -2.767 1.00 75.35 H new ATOM 58 N TRP A 5 6.626 -7.584 -1.282 1.00 30.33 N ATOM 59 CA TRP A 5 6.625 -8.770 -0.432 1.00 12.31 C ATOM 60 C TRP A 5 6.186 -10.001 -1.216 1.00 63.44 C ATOM 61 O TRP A 5 6.469 -11.133 -0.824 1.00 23.53 O ATOM 62 CB TRP A 5 5.702 -8.560 0.770 1.00 41.02 C ATOM 63 CG TRP A 5 4.250 -8.736 0.442 1.00 43.42 C ATOM 64 CD1 TRP A 5 3.575 -8.184 -0.609 1.00 50.13 C ATOM 65 CD2 TRP A 5 3.295 -9.514 1.171 1.00 62.45 C ATOM 66 NE1 TRP A 5 2.257 -8.573 -0.578 1.00 5.12 N ATOM 67 CE2 TRP A 5 2.061 -9.390 0.504 1.00 74.03 C ATOM 68 CE3 TRP A 5 3.363 -10.306 2.320 1.00 70.31 C ATOM 69 CZ2 TRP A 5 0.906 -10.027 0.951 1.00 61.24 C ATOM 70 CZ3 TRP A 5 2.216 -10.938 2.762 1.00 2.33 C ATOM 71 CH2 TRP A 5 1.001 -10.796 2.079 1.00 63.14 C ATOM 0 H TRP A 5 5.926 -6.886 -1.033 1.00 30.33 H new ATOM 0 HA TRP A 5 7.642 -8.933 -0.076 1.00 12.31 H new ATOM 0 HB2 TRP A 5 5.977 -9.262 1.557 1.00 41.02 H new ATOM 0 HB3 TRP A 5 5.858 -7.557 1.168 1.00 41.02 H new ATOM 0 HD1 TRP A 5 4.012 -7.537 -1.355 1.00 50.13 H new ATOM 0 HE1 TRP A 5 1.541 -8.298 -1.251 1.00 5.12 H new ATOM 0 HE3 TRP A 5 4.295 -10.422 2.853 1.00 70.31 H new ATOM 0 HZ2 TRP A 5 -0.031 -9.918 0.426 1.00 61.24 H new ATOM 0 HZ3 TRP A 5 2.257 -11.552 3.649 1.00 2.33 H new ATOM 0 HH2 TRP A 5 0.123 -11.303 2.450 1.00 63.14 H new ATOM 82 N LYS A 6 5.494 -9.774 -2.327 1.00 72.44 N ATOM 83 CA LYS A 6 5.017 -10.866 -3.169 1.00 0.52 C ATOM 84 C LYS A 6 6.048 -11.221 -4.235 1.00 41.33 C ATOM 85 O LYS A 6 5.954 -12.266 -4.880 1.00 13.45 O ATOM 86 CB LYS A 6 3.692 -10.484 -3.832 1.00 50.34 C ATOM 87 CG LYS A 6 3.258 -11.448 -4.923 1.00 40.52 C ATOM 88 CD LYS A 6 3.684 -10.962 -6.298 1.00 52.55 C ATOM 89 CE LYS A 6 4.175 -12.109 -7.168 1.00 0.03 C ATOM 90 NZ LYS A 6 3.494 -12.133 -8.492 1.00 12.14 N ATOM 0 H LYS A 6 5.251 -8.843 -2.666 1.00 72.44 H new ATOM 0 HA LYS A 6 4.861 -11.739 -2.535 1.00 0.52 H new ATOM 0 HB2 LYS A 6 2.914 -10.437 -3.070 1.00 50.34 H new ATOM 0 HB3 LYS A 6 3.783 -9.484 -4.257 1.00 50.34 H new ATOM 0 HG2 LYS A 6 3.689 -12.431 -4.734 1.00 40.52 H new ATOM 0 HG3 LYS A 6 2.175 -11.565 -4.897 1.00 40.52 H new ATOM 0 HD2 LYS A 6 2.844 -10.467 -6.786 1.00 52.55 H new ATOM 0 HD3 LYS A 6 4.475 -10.219 -6.193 1.00 52.55 H new ATOM 0 HE2 LYS A 6 5.251 -12.018 -7.315 1.00 0.03 H new ATOM 0 HE3 LYS A 6 4.002 -13.054 -6.654 1.00 0.03 H new ATOM 0 HZ1 LYS A 6 3.857 -12.929 -9.055 1.00 12.14 H new ATOM 0 HZ2 LYS A 6 2.469 -12.245 -8.353 1.00 12.14 H new ATOM 0 HZ3 LYS A 6 3.680 -11.241 -8.994 1.00 12.14 H new ATOM 104 N ARG A 7 7.032 -10.346 -4.415 1.00 41.23 N ATOM 105 CA ARG A 7 8.081 -10.568 -5.404 1.00 13.15 C ATOM 106 C ARG A 7 9.124 -11.550 -4.878 1.00 75.22 C ATOM 107 O ARG A 7 9.042 -12.753 -5.130 1.00 1.32 O ATOM 108 CB ARG A 7 8.752 -9.244 -5.772 1.00 40.35 C ATOM 109 CG ARG A 7 8.017 -8.469 -6.854 1.00 11.43 C ATOM 110 CD ARG A 7 7.849 -9.298 -8.117 1.00 51.01 C ATOM 111 NE ARG A 7 8.015 -8.495 -9.325 1.00 50.54 N ATOM 112 CZ ARG A 7 8.195 -9.014 -10.535 1.00 34.24 C ATOM 113 NH1 ARG A 7 8.231 -10.330 -10.696 1.00 13.33 N ATOM 114 NH2 ARG A 7 8.338 -8.217 -11.586 1.00 30.41 N ATOM 0 H ARG A 7 7.125 -9.477 -3.889 1.00 41.23 H new ATOM 0 HA ARG A 7 7.621 -10.995 -6.295 1.00 13.15 H new ATOM 0 HB2 ARG A 7 8.826 -8.623 -4.879 1.00 40.35 H new ATOM 0 HB3 ARG A 7 9.770 -9.443 -6.107 1.00 40.35 H new ATOM 0 HG2 ARG A 7 7.038 -8.165 -6.484 1.00 11.43 H new ATOM 0 HG3 ARG A 7 8.567 -7.557 -7.087 1.00 11.43 H new ATOM 0 HD2 ARG A 7 8.577 -10.109 -8.118 1.00 51.01 H new ATOM 0 HD3 ARG A 7 6.861 -9.757 -8.120 1.00 51.01 H new ATOM 0 HE ARG A 7 7.992 -7.479 -9.235 1.00 50.54 H new ATOM 0 HH11 ARG A 7 8.120 -10.946 -9.890 1.00 13.33 H new ATOM 0 HH12 ARG A 7 8.369 -10.726 -11.626 1.00 13.33 H new ATOM 0 HH21 ARG A 7 8.310 -7.204 -11.466 1.00 30.41 H new ATOM 0 HH22 ARG A 7 8.476 -8.617 -12.514 1.00 30.41 H new ATOM 128 N LYS A 8 10.104 -11.030 -4.148 1.00 13.24 N ATOM 129 CA LYS A 8 11.163 -11.859 -3.586 1.00 30.44 C ATOM 130 C LYS A 8 10.874 -12.196 -2.126 1.00 72.33 C ATOM 131 O LYS A 8 10.435 -13.303 -1.810 1.00 53.22 O ATOM 132 CB LYS A 8 12.512 -11.145 -3.698 1.00 31.35 C ATOM 133 CG LYS A 8 12.921 -10.838 -5.128 1.00 33.22 C ATOM 134 CD LYS A 8 14.135 -9.927 -5.177 1.00 42.50 C ATOM 135 CE LYS A 8 15.401 -10.662 -4.766 1.00 65.22 C ATOM 136 NZ LYS A 8 16.627 -9.883 -5.095 1.00 2.24 N ATOM 0 H LYS A 8 10.187 -10.037 -3.931 1.00 13.24 H new ATOM 0 HA LYS A 8 11.202 -12.788 -4.154 1.00 30.44 H new ATOM 0 HB2 LYS A 8 12.468 -10.214 -3.134 1.00 31.35 H new ATOM 0 HB3 LYS A 8 13.280 -11.763 -3.234 1.00 31.35 H new ATOM 0 HG2 LYS A 8 13.142 -11.768 -5.652 1.00 33.22 H new ATOM 0 HG3 LYS A 8 12.090 -10.366 -5.652 1.00 33.22 H new ATOM 0 HD2 LYS A 8 14.254 -9.532 -6.186 1.00 42.50 H new ATOM 0 HD3 LYS A 8 13.978 -9.074 -4.517 1.00 42.50 H new ATOM 0 HE2 LYS A 8 15.374 -10.861 -3.695 1.00 65.22 H new ATOM 0 HE3 LYS A 8 15.439 -11.628 -5.269 1.00 65.22 H new ATOM 0 HZ1 LYS A 8 17.468 -10.418 -4.799 1.00 2.24 H new ATOM 0 HZ2 LYS A 8 16.667 -9.715 -6.121 1.00 2.24 H new ATOM 0 HZ3 LYS A 8 16.603 -8.971 -4.595 1.00 2.24 H new ATOM 150 N CYS A 9 11.121 -11.236 -1.242 1.00 70.32 N ATOM 151 CA CYS A 9 10.886 -11.431 0.184 1.00 22.52 C ATOM 152 C CYS A 9 9.400 -11.620 0.470 1.00 71.23 C ATOM 153 O CYS A 9 8.587 -10.714 0.286 1.00 43.32 O ATOM 154 CB CYS A 9 11.423 -10.240 0.978 1.00 2.13 C ATOM 155 SG CYS A 9 13.206 -10.294 1.276 1.00 71.04 S ATOM 0 H CYS A 9 11.484 -10.315 -1.488 1.00 70.32 H new ATOM 0 HA CYS A 9 11.414 -12.333 0.494 1.00 22.52 H new ATOM 0 HB2 CYS A 9 11.183 -9.322 0.442 1.00 2.13 H new ATOM 0 HB3 CYS A 9 10.907 -10.194 1.937 1.00 2.13 H new ATOM 0 HG CYS A 9 13.565 -9.243 1.952 1.00 71.04 H new ATOM 161 N PRO A 10 9.034 -12.826 0.929 1.00 73.13 N ATOM 162 CA PRO A 10 7.643 -13.163 1.248 1.00 2.32 C ATOM 163 C PRO A 10 7.139 -12.430 2.487 1.00 42.22 C ATOM 164 O PRO A 10 5.944 -12.440 2.783 1.00 13.13 O ATOM 165 CB PRO A 10 7.693 -14.671 1.503 1.00 60.31 C ATOM 166 CG PRO A 10 9.097 -14.938 1.924 1.00 71.32 C ATOM 167 CD PRO A 10 9.949 -13.954 1.172 1.00 40.34 C ATOM 0 HA PRO A 10 6.960 -12.874 0.449 1.00 2.32 H new ATOM 0 HB2 PRO A 10 6.985 -14.965 2.278 1.00 60.31 H new ATOM 0 HB3 PRO A 10 7.435 -15.233 0.605 1.00 60.31 H new ATOM 0 HG2 PRO A 10 9.212 -14.811 3.000 1.00 71.32 H new ATOM 0 HG3 PRO A 10 9.386 -15.963 1.691 1.00 71.32 H new ATOM 0 HD2 PRO A 10 10.818 -13.648 1.754 1.00 40.34 H new ATOM 0 HD3 PRO A 10 10.323 -14.376 0.239 1.00 40.34 H new ATOM 175 N LEU A 11 8.057 -11.794 3.207 1.00 61.24 N ATOM 176 CA LEU A 11 7.705 -11.055 4.414 1.00 44.30 C ATOM 177 C LEU A 11 8.101 -9.587 4.288 1.00 13.11 C ATOM 178 O LEU A 11 8.317 -8.903 5.289 1.00 73.20 O ATOM 179 CB LEU A 11 8.389 -11.676 5.633 1.00 13.14 C ATOM 180 CG LEU A 11 9.791 -12.241 5.402 1.00 53.20 C ATOM 181 CD1 LEU A 11 10.733 -11.802 6.512 1.00 40.21 C ATOM 182 CD2 LEU A 11 9.745 -13.759 5.308 1.00 41.00 C ATOM 0 H LEU A 11 9.050 -11.775 2.976 1.00 61.24 H new ATOM 0 HA LEU A 11 6.624 -11.111 4.543 1.00 44.30 H new ATOM 0 HB2 LEU A 11 8.449 -10.920 6.416 1.00 13.14 H new ATOM 0 HB3 LEU A 11 7.754 -12.477 6.012 1.00 13.14 H new ATOM 0 HG LEU A 11 10.169 -11.850 4.457 1.00 53.20 H new ATOM 0 HD11 LEU A 11 11.726 -12.214 6.331 1.00 40.21 H new ATOM 0 HD12 LEU A 11 10.790 -10.714 6.532 1.00 40.21 H new ATOM 0 HD13 LEU A 11 10.360 -12.164 7.470 1.00 40.21 H new ATOM 0 HD21 LEU A 11 10.751 -14.144 5.144 1.00 41.00 H new ATOM 0 HD22 LEU A 11 9.347 -14.169 6.236 1.00 41.00 H new ATOM 0 HD23 LEU A 11 9.104 -14.053 4.477 1.00 41.00 H new ATOM 194 N PHE A 12 8.191 -9.108 3.052 1.00 45.21 N ATOM 195 CA PHE A 12 8.559 -7.720 2.795 1.00 64.43 C ATOM 196 C PHE A 12 7.356 -6.798 2.966 1.00 0.12 C ATOM 197 O PHE A 12 7.086 -5.947 2.119 1.00 22.42 O ATOM 198 CB PHE A 12 9.130 -7.575 1.383 1.00 63.34 C ATOM 199 CG PHE A 12 10.285 -6.618 1.298 1.00 20.52 C ATOM 200 CD1 PHE A 12 11.381 -6.760 2.134 1.00 44.04 C ATOM 201 CD2 PHE A 12 10.274 -5.578 0.383 1.00 25.13 C ATOM 202 CE1 PHE A 12 12.445 -5.880 2.059 1.00 72.45 C ATOM 203 CE2 PHE A 12 11.335 -4.696 0.303 1.00 3.44 C ATOM 204 CZ PHE A 12 12.422 -4.848 1.141 1.00 4.25 C ATOM 0 H PHE A 12 8.014 -9.660 2.213 1.00 45.21 H new ATOM 0 HA PHE A 12 9.321 -7.432 3.519 1.00 64.43 H new ATOM 0 HB2 PHE A 12 9.453 -8.554 1.028 1.00 63.34 H new ATOM 0 HB3 PHE A 12 8.339 -7.238 0.713 1.00 63.34 H new ATOM 0 HD1 PHE A 12 11.404 -7.567 2.852 1.00 44.04 H new ATOM 0 HD2 PHE A 12 9.427 -5.455 -0.275 1.00 25.13 H new ATOM 0 HE1 PHE A 12 13.293 -5.999 2.717 1.00 72.45 H new ATOM 0 HE2 PHE A 12 11.314 -3.889 -0.414 1.00 3.44 H new ATOM 0 HZ PHE A 12 13.253 -4.161 1.079 1.00 4.25 H new ATOM 214 N GLY A 13 6.635 -6.974 4.070 1.00 44.22 N ATOM 215 CA GLY A 13 5.469 -6.151 4.333 1.00 70.40 C ATOM 216 C GLY A 13 5.831 -4.711 4.635 1.00 45.10 C ATOM 217 O GLY A 13 5.190 -3.784 4.139 1.00 23.12 O ATOM 0 H GLY A 13 6.838 -7.671 4.786 1.00 44.22 H new ATOM 0 HA2 GLY A 13 4.804 -6.182 3.470 1.00 70.40 H new ATOM 0 HA3 GLY A 13 4.917 -6.568 5.175 1.00 70.40 H new ATOM 221 N LYS A 14 6.862 -4.521 5.452 1.00 14.43 N ATOM 222 CA LYS A 14 7.309 -3.183 5.821 1.00 3.12 C ATOM 223 C LYS A 14 8.208 -2.592 4.740 1.00 60.35 C ATOM 224 O LYS A 14 8.224 -1.381 4.525 1.00 21.03 O ATOM 225 CB LYS A 14 8.058 -3.223 7.155 1.00 31.14 C ATOM 226 CG LYS A 14 9.452 -3.818 7.053 1.00 34.31 C ATOM 227 CD LYS A 14 9.829 -4.574 8.316 1.00 61.42 C ATOM 228 CE LYS A 14 10.449 -3.652 9.354 1.00 44.43 C ATOM 229 NZ LYS A 14 9.664 -3.632 10.619 1.00 60.23 N ATOM 0 H LYS A 14 7.404 -5.277 5.871 1.00 14.43 H new ATOM 0 HA LYS A 14 6.428 -2.549 5.924 1.00 3.12 H new ATOM 0 HB2 LYS A 14 8.133 -2.210 7.551 1.00 31.14 H new ATOM 0 HB3 LYS A 14 7.476 -3.803 7.871 1.00 31.14 H new ATOM 0 HG2 LYS A 14 9.500 -4.491 6.197 1.00 34.31 H new ATOM 0 HG3 LYS A 14 10.176 -3.023 6.874 1.00 34.31 H new ATOM 0 HD2 LYS A 14 8.942 -5.050 8.734 1.00 61.42 H new ATOM 0 HD3 LYS A 14 10.532 -5.370 8.069 1.00 61.42 H new ATOM 0 HE2 LYS A 14 11.468 -3.976 9.564 1.00 44.43 H new ATOM 0 HE3 LYS A 14 10.513 -2.642 8.950 1.00 44.43 H new ATOM 0 HZ1 LYS A 14 10.120 -2.992 11.300 1.00 60.23 H new ATOM 0 HZ2 LYS A 14 8.699 -3.299 10.423 1.00 60.23 H new ATOM 0 HZ3 LYS A 14 9.625 -4.591 11.018 1.00 60.23 H new ATOM 243 N GLY A 15 8.954 -3.457 4.059 1.00 25.21 N ATOM 244 CA GLY A 15 9.844 -3.002 3.007 1.00 43.11 C ATOM 245 C GLY A 15 9.141 -2.120 1.994 1.00 1.13 C ATOM 246 O GLY A 15 9.121 -0.898 2.133 1.00 43.32 O ATOM 0 H GLY A 15 8.958 -4.465 4.217 1.00 25.21 H new ATOM 0 HA2 GLY A 15 10.674 -2.451 3.450 1.00 43.11 H new ATOM 0 HA3 GLY A 15 10.271 -3.866 2.498 1.00 43.11 H new ATOM 250 N GLY A 16 8.563 -2.741 0.971 1.00 61.34 N ATOM 251 CA GLY A 16 7.865 -1.989 -0.056 1.00 3.04 C ATOM 252 C GLY A 16 6.834 -1.040 0.522 1.00 74.34 C ATOM 253 O GLY A 16 6.567 -1.059 1.723 1.00 34.41 O ATOM 0 H GLY A 16 8.565 -3.752 0.835 1.00 61.34 H new ATOM 0 HA2 GLY A 16 8.588 -1.422 -0.642 1.00 3.04 H new ATOM 0 HA3 GLY A 16 7.374 -2.682 -0.739 1.00 3.04 H new