USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 100 hydrogens (10 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 3 ABA HN2 : A 3 ABA N : A 2 CYS C :(H bumps) USER MOD NoAdj-H: A 3 ABA HG2 : A 3 ABA CG : A 12 ABA CG :(H bumps) USER MOD NoAdj-H: A 3 ABA HG1 : A 3 ABA CG : A 12 ABA CG :(H bumps) USER MOD NoAdj-H: A 3 ABA H : A 3 ABA N : A 2 CYS C :(H bumps) USER MOD NoAdj-H: A 12 ABA HN2 : A 12 ABA N : A 11 ARG C :(H bumps) USER MOD NoAdj-H: A 12 ABA HG1 : A 12 ABA CG : A 3 ABA CG :(H bumps) USER MOD NoAdj-H: A 12 ABA H : A 12 ABA N : A 11 ARG C :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -113:sc= 0.102 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.215 4.748 6.196 1.00 0.00 N1+ ATOM 2 CA GLY A 1 0.945 4.316 5.547 1.00 0.00 C ATOM 3 C GLY A 1 1.160 2.982 4.842 1.00 0.00 C ATOM 4 O GLY A 1 2.288 2.620 4.507 1.00 0.00 O ATOM 0 H1 GLY A 1 2.101 4.729 7.230 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.983 4.103 5.920 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.449 5.715 5.892 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.157 4.221 6.294 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.616 5.069 4.831 1.00 0.00 H new ATOM 10 N CYS A 2 0.071 2.254 4.618 1.00 0.00 N ATOM 11 CA CYS A 2 0.158 0.959 3.953 1.00 0.00 C ATOM 12 C CYS A 2 0.625 1.142 2.513 1.00 0.00 C ATOM 13 O CYS A 2 1.306 0.284 1.952 1.00 0.00 O ATOM 14 CB CYS A 2 -1.214 0.279 3.955 1.00 0.00 C ATOM 15 SG CYS A 2 -2.243 0.983 2.635 1.00 0.00 S ATOM 0 H CYS A 2 -0.873 2.535 4.884 1.00 0.00 H new ATOM 0 HA CYS A 2 0.874 0.337 4.490 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.099 -0.795 3.807 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.699 0.418 4.921 1.00 0.00 H new HETATM 20 N ABA A 3 0.258 2.277 1.927 1.00 0.00 N HETATM 21 CA ABA A 3 0.640 2.573 0.553 1.00 0.00 C HETATM 22 C ABA A 3 2.144 2.428 0.369 1.00 0.00 C HETATM 23 O ABA A 3 2.614 2.061 -0.708 1.00 0.00 O HETATM 24 CB ABA A 3 0.221 3.999 0.186 1.00 0.00 C HETATM 25 CG ABA A 3 -1.209 4.006 -0.173 1.00 0.00 C HETATM 0 HG3 ABA A 3 -1.799 3.658 0.675 1.00 0.00 H new HETATM 0 HB3 ABA A 3 0.820 4.364 -0.649 1.00 0.00 H new HETATM 0 HB2 ABA A 3 0.401 4.671 1.025 1.00 0.00 H new HETATM 0 HA ABA A 3 0.133 1.863 -0.101 1.00 0.00 H new ATOM 31 N SER A 4 2.891 2.718 1.426 1.00 0.00 N ATOM 32 CA SER A 4 4.342 2.617 1.369 1.00 0.00 C ATOM 33 C SER A 4 4.766 1.185 1.067 1.00 0.00 C ATOM 34 O SER A 4 5.710 0.957 0.310 1.00 0.00 O ATOM 35 CB SER A 4 4.949 3.061 2.700 1.00 0.00 C ATOM 36 OG SER A 4 4.675 4.440 2.904 1.00 0.00 O ATOM 0 H SER A 4 2.520 3.023 2.326 1.00 0.00 H new ATOM 0 HA SER A 4 4.702 3.267 0.572 1.00 0.00 H new ATOM 0 HB2 SER A 4 4.534 2.471 3.517 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.025 2.889 2.698 1.00 0.00 H new ATOM 0 HG SER A 4 5.061 4.728 3.757 1.00 0.00 H new ATOM 42 N ASP A 5 4.064 0.225 1.664 1.00 0.00 N ATOM 43 CA ASP A 5 4.377 -1.181 1.451 1.00 0.00 C ATOM 44 C ASP A 5 3.310 -1.868 0.575 1.00 0.00 C ATOM 45 O ASP A 5 2.126 -1.534 0.653 1.00 0.00 O ATOM 46 CB ASP A 5 4.469 -1.899 2.799 1.00 0.00 C ATOM 47 CG ASP A 5 5.654 -1.364 3.596 1.00 0.00 C ATOM 48 OD1 ASP A 5 6.459 -0.653 3.017 1.00 0.00 O ATOM 49 OD2 ASP A 5 5.741 -1.676 4.772 1.00 0.00 O ATOM 0 H ASP A 5 3.280 0.395 2.294 1.00 0.00 H new ATOM 0 HA ASP A 5 5.334 -1.238 0.932 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.547 -1.753 3.361 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.581 -2.972 2.642 1.00 0.00 H new ATOM 54 N PRO A 6 3.711 -2.825 -0.252 1.00 0.00 N ATOM 55 CA PRO A 6 2.784 -3.574 -1.154 1.00 0.00 C ATOM 56 C PRO A 6 1.847 -4.486 -0.372 1.00 0.00 C ATOM 57 O PRO A 6 0.886 -5.025 -0.922 1.00 0.00 O ATOM 58 CB PRO A 6 3.709 -4.388 -2.054 1.00 0.00 C ATOM 59 CG PRO A 6 4.987 -4.524 -1.294 1.00 0.00 C ATOM 60 CD PRO A 6 5.100 -3.288 -0.416 1.00 0.00 C ATOM 0 HA PRO A 6 2.133 -2.903 -1.715 1.00 0.00 H new ATOM 0 HB2 PRO A 6 3.280 -5.365 -2.277 1.00 0.00 H new ATOM 0 HB3 PRO A 6 3.871 -3.885 -3.007 1.00 0.00 H new ATOM 0 HG2 PRO A 6 4.984 -5.431 -0.689 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.836 -4.597 -1.973 1.00 0.00 H new ATOM 0 HD2 PRO A 6 5.556 -3.524 0.545 1.00 0.00 H new ATOM 0 HD3 PRO A 6 5.721 -2.524 -0.884 1.00 0.00 H new ATOM 68 N ARG A 7 2.136 -4.657 0.912 1.00 0.00 N ATOM 69 CA ARG A 7 1.317 -5.508 1.761 1.00 0.00 C ATOM 70 C ARG A 7 -0.090 -4.931 1.896 1.00 0.00 C ATOM 71 O ARG A 7 -1.034 -5.649 2.221 1.00 0.00 O ATOM 72 CB ARG A 7 1.953 -5.633 3.147 1.00 0.00 C ATOM 73 CG ARG A 7 3.248 -6.442 3.041 1.00 0.00 C ATOM 74 CD ARG A 7 3.994 -6.381 4.375 1.00 0.00 C ATOM 75 NE ARG A 7 3.192 -6.985 5.431 1.00 0.00 N ATOM 76 CZ ARG A 7 3.527 -6.850 6.710 1.00 0.00 C ATOM 77 NH1 ARG A 7 4.589 -6.165 7.038 1.00 0.00 N ATOM 78 NH2 ARG A 7 2.792 -7.399 7.638 1.00 0.00 N ATOM 0 H ARG A 7 2.927 -4.220 1.385 1.00 0.00 H new ATOM 0 HA ARG A 7 1.253 -6.494 1.301 1.00 0.00 H new ATOM 0 HB2 ARG A 7 2.162 -4.644 3.554 1.00 0.00 H new ATOM 0 HB3 ARG A 7 1.262 -6.121 3.834 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.023 -7.477 2.784 1.00 0.00 H new ATOM 0 HG3 ARG A 7 3.874 -6.044 2.243 1.00 0.00 H new ATOM 0 HD2 ARG A 7 4.948 -6.902 4.290 1.00 0.00 H new ATOM 0 HD3 ARG A 7 4.218 -5.345 4.627 1.00 0.00 H new ATOM 0 HE ARG A 7 2.360 -7.520 5.184 1.00 0.00 H new ATOM 0 HH11 ARG A 7 5.162 -5.733 6.313 1.00 0.00 H new ATOM 0 HH12 ARG A 7 4.846 -6.061 8.020 1.00 0.00 H new ATOM 0 HH21 ARG A 7 1.961 -7.932 7.382 1.00 0.00 H new ATOM 0 HH22 ARG A 7 3.049 -7.296 8.620 1.00 0.00 H new ATOM 92 N CYS A 8 -0.220 -3.629 1.644 1.00 0.00 N ATOM 93 CA CYS A 8 -1.516 -2.966 1.744 1.00 0.00 C ATOM 94 C CYS A 8 -2.584 -3.744 0.979 1.00 0.00 C ATOM 95 O CYS A 8 -2.287 -4.463 0.025 1.00 0.00 O ATOM 96 CB CYS A 8 -1.427 -1.551 1.175 1.00 0.00 C ATOM 97 SG CYS A 8 -2.925 -0.628 1.613 1.00 0.00 S ATOM 0 H CYS A 8 0.550 -3.018 1.371 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.792 -2.924 2.798 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.546 -1.044 1.569 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.315 -1.590 0.092 1.00 0.00 H new ATOM 102 N ARG A 9 -3.832 -3.597 1.412 1.00 0.00 N ATOM 103 CA ARG A 9 -4.945 -4.289 0.768 1.00 0.00 C ATOM 104 C ARG A 9 -5.066 -3.857 -0.692 1.00 0.00 C ATOM 105 O ARG A 9 -5.395 -4.664 -1.561 1.00 0.00 O ATOM 106 CB ARG A 9 -6.251 -3.978 1.502 1.00 0.00 C ATOM 107 CG ARG A 9 -6.232 -4.641 2.880 1.00 0.00 C ATOM 108 CD ARG A 9 -7.458 -4.194 3.679 1.00 0.00 C ATOM 109 NE ARG A 9 -7.379 -2.767 3.968 1.00 0.00 N ATOM 110 CZ ARG A 9 -8.373 -2.136 4.584 1.00 0.00 C ATOM 111 NH1 ARG A 9 -9.443 -2.793 4.941 1.00 0.00 N ATOM 112 NH2 ARG A 9 -8.280 -0.857 4.832 1.00 0.00 N ATOM 0 H ARG A 9 -4.098 -3.009 2.202 1.00 0.00 H new ATOM 0 HA ARG A 9 -4.754 -5.361 0.807 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -6.374 -2.900 1.607 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -7.101 -4.341 0.924 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -6.230 -5.726 2.773 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.320 -4.371 3.412 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -8.366 -4.408 3.116 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.520 -4.758 4.610 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.547 -2.245 3.693 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.517 -3.792 4.747 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.205 -2.308 5.414 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.445 -0.343 4.553 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -9.043 -0.372 5.305 1.00 0.00 H new ATOM 126 N TYR A 10 -4.799 -2.580 -0.954 1.00 0.00 N ATOM 127 CA TYR A 10 -4.883 -2.053 -2.315 1.00 0.00 C ATOM 128 C TYR A 10 -3.604 -1.307 -2.683 1.00 0.00 C ATOM 129 O TYR A 10 -2.890 -0.813 -1.809 1.00 0.00 O ATOM 130 CB TYR A 10 -6.078 -1.107 -2.431 1.00 0.00 C ATOM 131 CG TYR A 10 -5.834 0.120 -1.586 1.00 0.00 C ATOM 132 CD1 TYR A 10 -6.068 0.077 -0.206 1.00 0.00 C ATOM 133 CD2 TYR A 10 -5.373 1.301 -2.181 1.00 0.00 C ATOM 134 CE1 TYR A 10 -5.841 1.215 0.578 1.00 0.00 C ATOM 135 CE2 TYR A 10 -5.146 2.439 -1.396 1.00 0.00 C ATOM 136 CZ TYR A 10 -5.381 2.395 -0.016 1.00 0.00 C ATOM 137 OH TYR A 10 -5.157 3.516 0.757 1.00 0.00 O ATOM 0 H TYR A 10 -4.525 -1.895 -0.249 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.011 -2.889 -3.002 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -6.229 -0.820 -3.472 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.987 -1.611 -2.104 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.423 -0.833 0.254 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.192 1.335 -3.245 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.021 1.182 1.642 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.790 3.350 -1.855 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.839 4.248 0.188 1.00 0.00 H new ATOM 147 N ARG A 11 -3.322 -1.230 -3.982 1.00 0.00 N ATOM 148 CA ARG A 11 -2.125 -0.544 -4.454 1.00 0.00 C ATOM 149 C ARG A 11 -2.307 0.968 -4.382 1.00 0.00 C ATOM 150 O ARG A 11 -3.362 1.495 -4.737 1.00 0.00 O ATOM 151 CB ARG A 11 -1.821 -0.954 -5.898 1.00 0.00 C ATOM 152 CG ARG A 11 -1.037 -2.269 -5.904 1.00 0.00 C ATOM 153 CD ARG A 11 -1.881 -3.369 -5.260 1.00 0.00 C ATOM 154 NE ARG A 11 -1.284 -4.676 -5.512 1.00 0.00 N ATOM 155 CZ ARG A 11 -1.794 -5.780 -4.975 1.00 0.00 C ATOM 156 NH1 ARG A 11 -2.847 -5.705 -4.206 1.00 0.00 N ATOM 157 NH2 ARG A 11 -1.243 -6.938 -5.216 1.00 0.00 N ATOM 0 H ARG A 11 -3.901 -1.631 -4.719 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.292 -0.829 -3.812 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.750 -1.070 -6.457 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.245 -0.173 -6.395 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.778 -2.546 -6.926 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.100 -2.149 -5.360 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.957 -3.197 -4.186 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.894 -3.341 -5.660 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.461 -4.744 -6.111 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -3.278 -4.800 -4.018 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.239 -6.552 -3.794 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.421 -6.996 -5.817 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.635 -7.785 -4.804 1.00 0.00 H new HETATM 171 N ABA A 12 -1.273 1.661 -3.924 1.00 0.00 N HETATM 172 CA ABA A 12 -1.331 3.113 -3.813 1.00 0.00 C HETATM 173 C ABA A 12 -0.665 3.770 -5.018 1.00 0.00 C HETATM 174 O ABA A 12 -0.483 4.987 -5.052 1.00 0.00 O HETATM 175 CB ABA A 12 -0.630 3.563 -2.532 1.00 0.00 C HETATM 176 CG ABA A 12 -1.613 3.799 -1.461 1.00 0.00 C HETATM 0 HG3 ABA A 12 -2.160 2.878 -1.260 1.00 0.00 H new HETATM 0 HG2 ABA A 12 -2.312 4.575 -1.773 1.00 0.00 H new HETATM 0 HB3 ABA A 12 -0.064 4.475 -2.721 1.00 0.00 H new HETATM 0 HB2 ABA A 12 0.085 2.804 -2.216 1.00 0.00 H new HETATM 0 HA ABA A 12 -2.377 3.416 -3.782 1.00 0.00 H new ATOM 182 N ARG A 13 -0.305 2.956 -6.003 1.00 0.00 N ATOM 183 CA ARG A 13 0.339 3.470 -7.207 1.00 0.00 C ATOM 184 C ARG A 13 0.135 2.502 -8.369 1.00 0.00 C ATOM 185 O ARG A 13 0.726 1.436 -8.335 1.00 0.00 O ATOM 186 CB ARG A 13 1.846 3.680 -6.960 1.00 0.00 C ATOM 187 CG ARG A 13 2.578 3.924 -8.296 1.00 0.00 C ATOM 188 CD ARG A 13 1.917 5.090 -9.037 1.00 0.00 C ATOM 189 NE ARG A 13 2.770 5.550 -10.127 1.00 0.00 N ATOM 190 CZ ARG A 13 2.333 6.440 -11.012 1.00 0.00 C ATOM 191 NH1 ARG A 13 1.121 6.915 -10.917 1.00 0.00 N ATOM 192 NH2 ARG A 13 3.116 6.840 -11.976 1.00 0.00 N ATOM 193 OXT ARG A 13 -0.601 2.844 -9.281 1.00 0.00 O ATOM 0 H ARG A 13 -0.446 1.946 -5.993 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.115 4.428 -7.460 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.997 4.529 -6.294 1.00 0.00 H new ATOM 0 HB3 ARG A 13 2.265 2.806 -6.462 1.00 0.00 H new ATOM 0 HG2 ARG A 13 3.629 4.146 -8.111 1.00 0.00 H new ATOM 0 HG3 ARG A 13 2.545 3.024 -8.910 1.00 0.00 H new ATOM 0 HD2 ARG A 13 0.950 4.777 -9.431 1.00 0.00 H new ATOM 0 HD3 ARG A 13 1.729 5.910 -8.344 1.00 0.00 H new ATOM 0 HE ARG A 13 3.718 5.183 -10.211 1.00 0.00 H new ATOM 0 HH11 ARG A 13 0.509 6.603 -10.163 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.786 7.598 -11.597 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.063 6.470 -12.050 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.781 7.523 -12.655 1.00 0.00 H new TER 207 ARG A 13