USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=4 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 Single : A 1 TRP N :NH3+ 144:sc= 0.0207 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -136:sc= -1.01 (180deg=-2.56!) USER MOD Single : A 11 HIS : no HD1:sc= -0.866 K(o=-0.87,f=-0.16) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.206 0.874 -0.030 1.00 3.34 N ATOM 2 CA TRP A 1 2.005 0.748 -1.245 1.00 3.41 C ATOM 3 C TRP A 1 1.639 -0.521 -2.006 1.00 22.13 C ATOM 4 O TRP A 1 1.358 -1.558 -1.405 1.00 51.05 O ATOM 5 CB TRP A 1 3.495 0.741 -0.901 1.00 14.55 C ATOM 6 CG TRP A 1 4.382 0.744 -2.109 1.00 13.41 C ATOM 7 CD1 TRP A 1 5.026 1.820 -2.651 1.00 63.12 C ATOM 8 CD2 TRP A 1 4.723 -0.382 -2.926 1.00 31.43 C ATOM 9 NE1 TRP A 1 5.745 1.431 -3.755 1.00 0.13 N ATOM 10 CE2 TRP A 1 5.577 0.085 -3.944 1.00 21.31 C ATOM 11 CE3 TRP A 1 4.391 -1.739 -2.895 1.00 63.42 C ATOM 12 CZ2 TRP A 1 6.100 -0.758 -4.921 1.00 13.15 C ATOM 13 CZ3 TRP A 1 4.910 -2.574 -3.865 1.00 53.41 C ATOM 14 CH2 TRP A 1 5.758 -2.082 -4.866 1.00 12.42 C ATOM 0 H1 TRP A 1 1.786 1.293 0.725 1.00 3.34 H new ATOM 0 H2 TRP A 1 0.386 1.485 -0.216 1.00 3.34 H new ATOM 0 H3 TRP A 1 0.876 -0.066 0.268 1.00 3.34 H new ATOM 0 HA TRP A 1 1.792 1.606 -1.883 1.00 3.41 H new ATOM 0 HB2 TRP A 1 3.724 1.613 -0.289 1.00 14.55 H new ATOM 0 HB3 TRP A 1 3.717 -0.139 -0.298 1.00 14.55 H new ATOM 0 HD1 TRP A 1 4.977 2.829 -2.268 1.00 63.12 H new ATOM 0 HE1 TRP A 1 6.312 2.045 -4.339 1.00 0.13 H new ATOM 0 HE3 TRP A 1 3.740 -2.128 -2.126 1.00 63.42 H new ATOM 0 HZ2 TRP A 1 6.752 -0.381 -5.695 1.00 13.15 H new ATOM 0 HZ3 TRP A 1 4.658 -3.624 -3.852 1.00 53.41 H new ATOM 0 HH2 TRP A 1 6.150 -2.761 -5.609 1.00 12.42 H new ATOM 25 N CYS A 2 1.646 -0.433 -3.332 1.00 41.32 N ATOM 26 CA CYS A 2 1.315 -1.574 -4.177 1.00 45.14 C ATOM 27 C CYS A 2 2.182 -1.591 -5.433 1.00 74.40 C ATOM 28 O CYS A 2 2.890 -0.627 -5.724 1.00 65.22 O ATOM 29 CB CYS A 2 -0.165 -1.536 -4.564 1.00 43.33 C ATOM 30 SG CYS A 2 -1.249 -2.490 -3.454 1.00 74.12 S ATOM 0 H CYS A 2 1.878 0.418 -3.845 1.00 41.32 H new ATOM 0 HA CYS A 2 1.512 -2.484 -3.610 1.00 45.14 H new ATOM 0 HB2 CYS A 2 -0.499 -0.499 -4.577 1.00 43.33 H new ATOM 0 HB3 CYS A 2 -0.274 -1.919 -5.579 1.00 43.33 H new ATOM 35 N ALA A 3 2.118 -2.692 -6.174 1.00 35.32 N ATOM 36 CA ALA A 3 2.894 -2.833 -7.400 1.00 62.01 C ATOM 37 C ALA A 3 2.457 -1.815 -8.447 1.00 50.21 C ATOM 38 O ALA A 3 1.269 -1.531 -8.592 1.00 22.33 O ATOM 39 CB ALA A 3 2.762 -4.247 -7.948 1.00 12.31 C ATOM 0 H ALA A 3 1.537 -3.499 -5.947 1.00 35.32 H new ATOM 0 HA ALA A 3 3.941 -2.643 -7.162 1.00 62.01 H new ATOM 0 HB1 ALA A 3 3.346 -4.338 -8.864 1.00 12.31 H new ATOM 0 HB2 ALA A 3 3.130 -4.959 -7.210 1.00 12.31 H new ATOM 0 HB3 ALA A 3 1.714 -4.457 -8.164 1.00 12.31 H new ATOM 45 N SER A 4 3.426 -1.268 -9.174 1.00 12.13 N ATOM 46 CA SER A 4 3.141 -0.277 -10.206 1.00 14.13 C ATOM 47 C SER A 4 2.300 0.864 -9.643 1.00 5.10 C ATOM 48 O SER A 4 1.480 1.452 -10.349 1.00 65.25 O ATOM 49 CB SER A 4 2.414 -0.929 -11.383 1.00 53.50 C ATOM 50 OG SER A 4 2.645 -0.215 -12.584 1.00 24.24 O ATOM 0 H SER A 4 4.415 -1.494 -9.068 1.00 12.13 H new ATOM 0 HA SER A 4 4.089 0.131 -10.556 1.00 14.13 H new ATOM 0 HB2 SER A 4 2.752 -1.959 -11.498 1.00 53.50 H new ATOM 0 HB3 SER A 4 1.344 -0.966 -11.178 1.00 53.50 H new ATOM 0 HG SER A 4 2.171 -0.653 -13.321 1.00 24.24 H new ATOM 56 N GLY A 5 2.508 1.175 -8.368 1.00 74.25 N ATOM 57 CA GLY A 5 1.762 2.244 -7.731 1.00 54.24 C ATOM 58 C GLY A 5 0.266 1.999 -7.751 1.00 20.44 C ATOM 59 O GLY A 5 -0.525 2.939 -7.683 1.00 51.23 O ATOM 0 H GLY A 5 3.181 0.705 -7.763 1.00 74.25 H new ATOM 0 HA2 GLY A 5 2.096 2.351 -6.699 1.00 54.24 H new ATOM 0 HA3 GLY A 5 1.980 3.185 -8.235 1.00 54.24 H new ATOM 63 N CYS A 6 -0.122 0.731 -7.843 1.00 51.44 N ATOM 64 CA CYS A 6 -1.532 0.364 -7.873 1.00 22.12 C ATOM 65 C CYS A 6 -2.263 0.910 -6.650 1.00 32.42 C ATOM 66 O CYS A 6 -1.653 1.518 -5.770 1.00 41.43 O ATOM 67 CB CYS A 6 -1.684 -1.157 -7.935 1.00 62.14 C ATOM 68 SG CYS A 6 -1.791 -1.826 -9.626 1.00 73.32 S ATOM 0 H CYS A 6 0.521 -0.059 -7.898 1.00 51.44 H new ATOM 0 HA CYS A 6 -1.977 0.803 -8.766 1.00 22.12 H new ATOM 0 HB2 CYS A 6 -0.836 -1.617 -7.427 1.00 62.14 H new ATOM 0 HB3 CYS A 6 -2.580 -1.445 -7.385 1.00 62.14 H new ATOM 73 N ARG A 7 -3.572 0.688 -6.601 1.00 23.04 N ATOM 74 CA ARG A 7 -4.386 1.158 -5.487 1.00 41.31 C ATOM 75 C ARG A 7 -4.828 -0.008 -4.606 1.00 21.14 C ATOM 76 O ARG A 7 -5.580 -0.880 -5.042 1.00 45.42 O ATOM 77 CB ARG A 7 -5.612 1.912 -6.004 1.00 43.14 C ATOM 78 CG ARG A 7 -5.279 3.253 -6.640 1.00 71.51 C ATOM 79 CD ARG A 7 -6.519 3.920 -7.214 1.00 54.43 C ATOM 80 NE ARG A 7 -6.315 5.348 -7.443 1.00 40.42 N ATOM 81 CZ ARG A 7 -7.291 6.185 -7.778 1.00 3.22 C ATOM 82 NH1 ARG A 7 -8.531 5.740 -7.921 1.00 34.04 N1+ ATOM 83 NH2 ARG A 7 -7.026 7.472 -7.969 1.00 14.11 N ATOM 0 H ARG A 7 -4.092 0.185 -7.320 1.00 23.04 H new ATOM 0 HA ARG A 7 -3.778 1.835 -4.887 1.00 41.31 H new ATOM 0 HB2 ARG A 7 -6.128 1.291 -6.736 1.00 43.14 H new ATOM 0 HB3 ARG A 7 -6.304 2.073 -5.178 1.00 43.14 H new ATOM 0 HG2 ARG A 7 -4.824 3.907 -5.896 1.00 71.51 H new ATOM 0 HG3 ARG A 7 -4.543 3.109 -7.431 1.00 71.51 H new ATOM 0 HD2 ARG A 7 -6.789 3.437 -8.153 1.00 54.43 H new ATOM 0 HD3 ARG A 7 -7.356 3.778 -6.531 1.00 54.43 H new ATOM 0 HE ARG A 7 -5.372 5.723 -7.340 1.00 40.42 H new ATOM 0 HH11 ARG A 7 -8.739 4.752 -7.774 1.00 34.04 H new ATOM 0 HH12 ARG A 7 -9.278 6.385 -8.178 1.00 34.04 H new ATOM 0 HH21 ARG A 7 -6.073 7.818 -7.859 1.00 14.11 H new ATOM 0 HH22 ARG A 7 -7.775 8.114 -8.226 1.00 14.11 H new ATOM 97 N LYS A 8 -4.354 -0.017 -3.365 1.00 1.13 N ATOM 98 CA LYS A 8 -4.699 -1.075 -2.422 1.00 71.30 C ATOM 99 C LYS A 8 -6.210 -1.261 -2.342 1.00 21.10 C ATOM 100 O LYS A 8 -6.975 -0.321 -2.567 1.00 70.40 O ATOM 101 CB LYS A 8 -4.141 -0.750 -1.035 1.00 72.54 C ATOM 102 CG LYS A 8 -3.111 -1.754 -0.543 1.00 44.53 C ATOM 103 CD LYS A 8 -3.142 -1.889 0.971 1.00 70.32 C ATOM 104 CE LYS A 8 -2.144 -2.927 1.457 1.00 5.21 C ATOM 105 NZ LYS A 8 -0.752 -2.399 1.459 1.00 31.55 N1+ ATOM 0 H LYS A 8 -3.730 0.696 -2.988 1.00 1.13 H new ATOM 0 HA LYS A 8 -4.255 -2.004 -2.778 1.00 71.30 H new ATOM 0 HB2 LYS A 8 -3.688 0.241 -1.058 1.00 72.54 H new ATOM 0 HB3 LYS A 8 -4.964 -0.708 -0.322 1.00 72.54 H new ATOM 0 HG2 LYS A 8 -3.301 -2.725 -1.000 1.00 44.53 H new ATOM 0 HG3 LYS A 8 -2.116 -1.442 -0.861 1.00 44.53 H new ATOM 0 HD2 LYS A 8 -2.918 -0.925 1.428 1.00 70.32 H new ATOM 0 HD3 LYS A 8 -4.145 -2.169 1.292 1.00 70.32 H new ATOM 0 HE2 LYS A 8 -2.413 -3.246 2.464 1.00 5.21 H new ATOM 0 HE3 LYS A 8 -2.197 -3.809 0.819 1.00 5.21 H new ATOM 0 HZ1 LYS A 8 -0.101 -3.137 1.797 1.00 31.55 H new ATOM 0 HZ2 LYS A 8 -0.486 -2.118 0.494 1.00 31.55 H new ATOM 0 HZ3 LYS A 8 -0.695 -1.573 2.088 1.00 31.55 H new ATOM 119 N LYS A 9 -6.636 -2.477 -2.021 1.00 71.40 N ATOM 120 CA LYS A 9 -8.057 -2.787 -1.909 1.00 54.21 C ATOM 121 C LYS A 9 -8.358 -3.490 -0.589 1.00 13.31 C ATOM 122 O LYS A 9 -7.491 -4.147 -0.013 1.00 11.22 O ATOM 123 CB LYS A 9 -8.502 -3.665 -3.080 1.00 75.11 C ATOM 124 CG LYS A 9 -7.979 -3.196 -4.427 1.00 0.41 C ATOM 125 CD LYS A 9 -8.463 -4.090 -5.556 1.00 54.23 C ATOM 126 CE LYS A 9 -7.884 -5.492 -5.443 1.00 52.20 C ATOM 127 NZ LYS A 9 -8.768 -6.395 -4.655 1.00 3.32 N1+ ATOM 0 H LYS A 9 -6.017 -3.266 -1.833 1.00 71.40 H new ATOM 0 HA LYS A 9 -8.611 -1.849 -1.935 1.00 54.21 H new ATOM 0 HB2 LYS A 9 -8.165 -4.687 -2.905 1.00 75.11 H new ATOM 0 HB3 LYS A 9 -9.591 -3.689 -3.111 1.00 75.11 H new ATOM 0 HG2 LYS A 9 -8.305 -2.172 -4.608 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -6.889 -3.186 -4.412 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -9.552 -4.142 -5.539 1.00 54.23 H new ATOM 0 HD3 LYS A 9 -8.180 -3.654 -6.514 1.00 54.23 H new ATOM 0 HE2 LYS A 9 -7.738 -5.906 -6.441 1.00 52.20 H new ATOM 0 HE3 LYS A 9 -6.902 -5.443 -4.972 1.00 52.20 H new ATOM 0 HZ1 LYS A 9 -8.192 -6.954 -3.994 1.00 3.32 H new ATOM 0 HZ2 LYS A 9 -9.456 -5.827 -4.120 1.00 3.32 H new ATOM 0 HZ3 LYS A 9 -9.274 -7.035 -5.300 1.00 3.32 H new ATOM 141 N ARG A 10 -9.592 -3.348 -0.117 1.00 42.35 N ATOM 142 CA ARG A 10 -10.007 -3.970 1.135 1.00 52.01 C ATOM 143 C ARG A 10 -9.801 -5.481 1.086 1.00 11.11 C ATOM 144 O ARG A 10 -9.624 -6.128 2.119 1.00 74.55 O ATOM 145 CB ARG A 10 -11.476 -3.654 1.423 1.00 51.12 C ATOM 146 CG ARG A 10 -12.448 -4.427 0.549 1.00 13.14 C ATOM 147 CD ARG A 10 -12.896 -5.718 1.220 1.00 34.00 C ATOM 148 NE ARG A 10 -14.106 -5.530 2.015 1.00 21.21 N ATOM 149 CZ ARG A 10 -14.854 -6.532 2.463 1.00 24.23 C ATOM 150 NH1 ARG A 10 -14.516 -7.786 2.197 1.00 40.45 N1+ ATOM 151 NH2 ARG A 10 -15.941 -6.280 3.182 1.00 23.03 N ATOM 0 H ARG A 10 -10.322 -2.808 -0.582 1.00 42.35 H new ATOM 0 HA ARG A 10 -9.390 -3.563 1.936 1.00 52.01 H new ATOM 0 HB2 ARG A 10 -11.688 -3.874 2.469 1.00 51.12 H new ATOM 0 HB3 ARG A 10 -11.644 -2.586 1.282 1.00 51.12 H new ATOM 0 HG2 ARG A 10 -13.318 -3.807 0.334 1.00 13.14 H new ATOM 0 HG3 ARG A 10 -11.976 -4.657 -0.406 1.00 13.14 H new ATOM 0 HD2 ARG A 10 -13.076 -6.478 0.460 1.00 34.00 H new ATOM 0 HD3 ARG A 10 -12.096 -6.091 1.860 1.00 34.00 H new ATOM 0 HE ARG A 10 -14.393 -4.577 2.239 1.00 21.21 H new ATOM 0 HH11 ARG A 10 -13.680 -7.983 1.647 1.00 40.45 H new ATOM 0 HH12 ARG A 10 -15.092 -8.554 2.542 1.00 40.45 H new ATOM 0 HH21 ARG A 10 -16.202 -5.316 3.391 1.00 23.03 H new ATOM 0 HH22 ARG A 10 -16.515 -7.050 3.526 1.00 23.03 H new ATOM 165 N HIS A 11 -9.824 -6.038 -0.121 1.00 63.14 N ATOM 166 CA HIS A 11 -9.640 -7.473 -0.305 1.00 63.21 C ATOM 167 C HIS A 11 -8.195 -7.874 -0.026 1.00 34.14 C ATOM 168 O HIS A 11 -7.897 -9.049 0.186 1.00 62.34 O ATOM 169 CB HIS A 11 -10.031 -7.880 -1.725 1.00 2.34 C ATOM 170 CG HIS A 11 -11.473 -7.633 -2.044 1.00 33.15 C ATOM 171 ND1 HIS A 11 -12.394 -8.648 -2.196 1.00 3.31 N ATOM 172 CD2 HIS A 11 -12.152 -6.479 -2.239 1.00 60.12 C ATOM 173 CE1 HIS A 11 -13.577 -8.129 -2.472 1.00 34.32 C ATOM 174 NE2 HIS A 11 -13.457 -6.813 -2.503 1.00 71.45 N ATOM 0 H HIS A 11 -9.968 -5.517 -0.986 1.00 63.14 H new ATOM 0 HA HIS A 11 -10.286 -7.992 0.403 1.00 63.21 H new ATOM 0 HB2 HIS A 11 -9.411 -7.332 -2.435 1.00 2.34 H new ATOM 0 HB3 HIS A 11 -9.813 -8.939 -1.863 1.00 2.34 H new ATOM 0 HD2 HIS A 11 -11.743 -5.480 -2.195 1.00 60.12 H new ATOM 0 HE1 HIS A 11 -14.487 -8.685 -2.643 1.00 34.32 H new ATOM 0 HE2 HIS A 11 -14.211 -6.153 -2.692 1.00 71.45 H new ATOM 182 N GLY A 12 -7.300 -6.891 -0.030 1.00 2.32 N ATOM 183 CA GLY A 12 -5.897 -7.162 0.223 1.00 52.31 C ATOM 184 C GLY A 12 -5.059 -7.102 -1.038 1.00 72.04 C ATOM 185 O GLY A 12 -3.834 -7.008 -0.974 1.00 53.04 O ATOM 0 H GLY A 12 -7.522 -5.911 -0.204 1.00 2.32 H new ATOM 0 HA2 GLY A 12 -5.515 -6.440 0.944 1.00 52.31 H new ATOM 0 HA3 GLY A 12 -5.796 -8.148 0.676 1.00 52.31 H new ATOM 189 N GLY A 13 -5.721 -7.160 -2.191 1.00 52.32 N ATOM 190 CA GLY A 13 -5.013 -7.112 -3.456 1.00 72.10 C ATOM 191 C GLY A 13 -4.682 -5.696 -3.882 1.00 54.41 C ATOM 192 O GLY A 13 -4.803 -4.758 -3.094 1.00 73.41 O ATOM 0 H GLY A 13 -6.735 -7.239 -2.270 1.00 52.32 H new ATOM 0 HA2 GLY A 13 -4.091 -7.688 -3.375 1.00 72.10 H new ATOM 0 HA3 GLY A 13 -5.620 -7.587 -4.227 1.00 72.10 H new ATOM 196 N CYS A 14 -4.259 -5.539 -5.133 1.00 62.11 N ATOM 197 CA CYS A 14 -3.907 -4.228 -5.662 1.00 14.51 C ATOM 198 C CYS A 14 -4.680 -3.933 -6.944 1.00 15.33 C ATOM 199 O CYS A 14 -4.513 -4.617 -7.954 1.00 61.41 O ATOM 200 CB CYS A 14 -2.403 -4.151 -5.933 1.00 44.31 C ATOM 201 SG CYS A 14 -1.369 -4.358 -4.447 1.00 42.51 S ATOM 0 H CYS A 14 -4.152 -6.305 -5.798 1.00 62.11 H new ATOM 0 HA CYS A 14 -4.175 -3.480 -4.916 1.00 14.51 H new ATOM 0 HB2 CYS A 14 -2.135 -4.919 -6.659 1.00 44.31 H new ATOM 0 HB3 CYS A 14 -2.176 -3.188 -6.390 1.00 44.31 H new ATOM 206 N SER A 15 -5.528 -2.909 -6.895 1.00 43.14 N ATOM 207 CA SER A 15 -6.330 -2.526 -8.051 1.00 44.33 C ATOM 208 C SER A 15 -5.445 -1.992 -9.173 1.00 53.15 C ATOM 209 O SER A 15 -4.715 -1.016 -8.994 1.00 4.22 O ATOM 210 CB SER A 15 -7.362 -1.468 -7.653 1.00 62.42 C ATOM 211 OG SER A 15 -8.428 -1.420 -8.584 1.00 33.25 O ATOM 0 H SER A 15 -5.677 -2.331 -6.068 1.00 43.14 H new ATOM 0 HA SER A 15 -6.850 -3.413 -8.413 1.00 44.33 H new ATOM 0 HB2 SER A 15 -7.752 -1.691 -6.660 1.00 62.42 H new ATOM 0 HB3 SER A 15 -6.882 -0.491 -7.594 1.00 62.42 H new ATOM 0 HG SER A 15 -9.074 -0.738 -8.306 1.00 33.25 H new ATOM 217 N CYS A 16 -5.518 -2.637 -10.332 1.00 24.54 N ATOM 218 CA CYS A 16 -4.724 -2.231 -11.485 1.00 0.51 C ATOM 219 C CYS A 16 -5.592 -2.138 -12.737 1.00 2.04 C ATOM 220 O CYS A 16 -6.698 -2.676 -12.779 1.00 12.32 O ATOM 221 CB CYS A 16 -3.578 -3.218 -11.718 1.00 43.33 C ATOM 222 SG CYS A 16 -2.585 -3.567 -10.231 1.00 45.03 S ATOM 0 H CYS A 16 -6.120 -3.444 -10.498 1.00 24.54 H new ATOM 0 HA CYS A 16 -4.307 -1.245 -11.278 1.00 0.51 H new ATOM 0 HB2 CYS A 16 -3.990 -4.154 -12.095 1.00 43.33 H new ATOM 0 HB3 CYS A 16 -2.924 -2.822 -12.494 1.00 43.33 H new HETATM 227 N NH2 A 17 -5.082 -1.451 -13.755 1.00 32.22 N TER 230 NH2 A 17