USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 92 hydrogens (12 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 4 DBB H : A 4 DBB N : A 3 GLY C :(H bumps) USER MOD NoAdj-H: A 11 DBB H1 : A 11 DBB N : A 10 LYS C :(H bumps) USER MOD NoAdj-H: A 11 DBB H : A 11 DBB N : A 10 LYS C :(H bumps) USER MOD Set 1.1: A 2 CYS SG : rot -121:sc= -28.2! USER MOD Set 1.2: A 8 CYS SG : rot -21:sc= -27! USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 130:sc= -24.2! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -146:sc= -17.7! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.920 -1.497 -1.327 1.00 64.52 N ATOM 2 CA ALA A 1 2.157 -0.599 -2.185 1.00 23.04 C ATOM 3 C ALA A 1 1.330 -1.380 -3.200 1.00 42.02 C ATOM 4 O ALA A 1 1.876 -2.067 -4.064 1.00 21.53 O ATOM 5 CB ALA A 1 3.090 0.371 -2.895 1.00 15.54 C ATOM 0 H1 ALA A 1 3.474 -0.939 -0.646 1.00 64.52 H new ATOM 0 H2 ALA A 1 2.268 -2.123 -0.813 1.00 64.52 H new ATOM 0 H3 ALA A 1 3.564 -2.070 -1.909 1.00 64.52 H new ATOM 0 HA ALA A 1 1.470 -0.032 -1.557 1.00 23.04 H new ATOM 0 HB1 ALA A 1 2.507 1.036 -3.532 1.00 15.54 H new ATOM 0 HB2 ALA A 1 3.633 0.960 -2.156 1.00 15.54 H new ATOM 0 HB3 ALA A 1 3.799 -0.188 -3.506 1.00 15.54 H new ATOM 11 N CYS A 2 0.010 -1.270 -3.091 1.00 64.40 N ATOM 12 CA CYS A 2 -0.893 -1.967 -3.999 1.00 21.02 C ATOM 13 C CYS A 2 -1.976 -1.025 -4.517 1.00 71.41 C ATOM 14 O CYS A 2 -2.319 -1.047 -5.698 1.00 41.24 O ATOM 15 CB CYS A 2 -1.536 -3.163 -3.294 1.00 0.13 C ATOM 16 SG CYS A 2 -2.371 -4.328 -4.418 1.00 65.30 S ATOM 0 H CYS A 2 -0.458 -0.705 -2.383 1.00 64.40 H new ATOM 0 HA CYS A 2 -0.310 -2.325 -4.848 1.00 21.02 H new ATOM 0 HB2 CYS A 2 -0.767 -3.699 -2.738 1.00 0.13 H new ATOM 0 HB3 CYS A 2 -2.259 -2.796 -2.566 1.00 0.13 H new ATOM 0 HG CYS A 2 -3.625 -4.425 -4.089 1.00 65.30 H new ATOM 21 N GLY A 3 -2.511 -0.199 -3.624 1.00 12.24 N ATOM 22 CA GLY A 3 -3.549 0.739 -4.009 1.00 55.00 C ATOM 23 C GLY A 3 -4.938 0.139 -3.912 1.00 60.20 C ATOM 24 O GLY A 3 -5.945 0.845 -3.974 1.00 71.35 O ATOM 0 H GLY A 3 -2.244 -0.162 -2.640 1.00 12.24 H new ATOM 0 HA2 GLY A 3 -3.492 1.621 -3.371 1.00 55.00 H new ATOM 0 HA3 GLY A 3 -3.371 1.073 -5.031 1.00 55.00 H new HETATM 28 N DBB A 4 -5.001 -1.170 -3.760 1.00 51.22 N HETATM 29 CA DBB A 4 -6.300 -1.817 -3.667 1.00 52.51 C HETATM 30 C DBB A 4 -7.249 -1.465 -4.827 1.00 2.41 C HETATM 31 O DBB A 4 -8.380 -1.062 -4.558 1.00 22.22 O HETATM 32 CB DBB A 4 -6.077 -3.338 -3.556 1.00 72.44 C HETATM 33 CG DBB A 4 -7.395 -4.025 -3.236 1.00 62.14 C HETATM 0 HG3 DBB A 4 -7.783 -3.646 -2.290 1.00 62.14 H new HETATM 0 HG2 DBB A 4 -8.113 -3.822 -4.030 1.00 62.14 H new HETATM 0 HG1 DBB A 4 -7.235 -5.100 -3.158 1.00 62.14 H new HETATM 0 HB3 DBB A 4 -5.671 -3.725 -4.490 1.00 72.44 H new HETATM 0 HB2 DBB A 4 -5.345 -3.553 -2.777 1.00 72.44 H new HETATM 0 HA DBB A 4 -6.804 -1.443 -2.776 1.00 52.51 H new HETATM 0 H1 DBB A 4 -4.296 -1.335 -3.041 1.00 51.22 H new ATOM 40 N GLY A 5 -6.793 -1.562 -6.072 1.00 70.23 N ATOM 41 CA GLY A 5 -7.628 -1.190 -7.199 1.00 52.21 C ATOM 42 C GLY A 5 -8.201 -2.394 -7.919 1.00 61.34 C ATOM 43 O GLY A 5 -8.567 -3.387 -7.289 1.00 52.44 O ATOM 0 H GLY A 5 -5.860 -1.892 -6.320 1.00 70.23 H new ATOM 0 HA2 GLY A 5 -8.444 -0.558 -6.849 1.00 52.21 H new ATOM 0 HA3 GLY A 5 -7.042 -0.596 -7.901 1.00 52.21 H new ATOM 47 N ASP A 6 -8.280 -2.308 -9.243 1.00 10.34 N ATOM 48 CA ASP A 6 -8.813 -3.399 -10.050 1.00 31.12 C ATOM 49 C ASP A 6 -7.826 -4.560 -10.113 1.00 71.51 C ATOM 50 O ASP A 6 -6.618 -4.356 -10.223 1.00 22.35 O ATOM 51 CB ASP A 6 -9.133 -2.908 -11.462 1.00 52.14 C ATOM 52 CG ASP A 6 -7.909 -2.378 -12.182 1.00 41.33 C ATOM 53 OD1 ASP A 6 -7.273 -3.156 -12.924 1.00 3.12 O ATOM 54 OD2 ASP A 6 -7.587 -1.184 -12.005 1.00 33.31 O ATOM 0 H ASP A 6 -7.981 -1.494 -9.780 1.00 10.34 H new ATOM 0 HA ASP A 6 -9.731 -3.751 -9.580 1.00 31.12 H new ATOM 0 HB2 ASP A 6 -9.564 -3.726 -12.039 1.00 52.14 H new ATOM 0 HB3 ASP A 6 -9.888 -2.123 -11.408 1.00 52.14 H new ATOM 59 N GLY A 7 -8.350 -5.781 -10.042 1.00 40.44 N ATOM 60 CA GLY A 7 -7.501 -6.956 -10.092 1.00 60.51 C ATOM 61 C GLY A 7 -6.368 -6.897 -9.086 1.00 55.23 C ATOM 62 O GLY A 7 -5.312 -7.494 -9.293 1.00 61.25 O ATOM 0 H GLY A 7 -9.347 -5.976 -9.951 1.00 40.44 H new ATOM 0 HA2 GLY A 7 -8.104 -7.844 -9.904 1.00 60.51 H new ATOM 0 HA3 GLY A 7 -7.087 -7.059 -11.095 1.00 60.51 H new ATOM 66 N CYS A 8 -6.587 -6.173 -7.994 1.00 11.32 N ATOM 67 CA CYS A 8 -5.576 -6.034 -6.952 1.00 73.53 C ATOM 68 C CYS A 8 -5.253 -7.388 -6.325 1.00 41.43 C ATOM 69 O CYS A 8 -6.127 -8.242 -6.182 1.00 51.23 O ATOM 70 CB CYS A 8 -6.055 -5.061 -5.873 1.00 75.43 C ATOM 71 SG CYS A 8 -4.711 -4.172 -5.025 1.00 14.35 S ATOM 0 H CYS A 8 -7.456 -5.673 -7.807 1.00 11.32 H new ATOM 0 HA CYS A 8 -4.669 -5.639 -7.410 1.00 73.53 H new ATOM 0 HB2 CYS A 8 -6.727 -4.333 -6.327 1.00 75.43 H new ATOM 0 HB3 CYS A 8 -6.635 -5.612 -5.133 1.00 75.43 H new ATOM 0 HG CYS A 8 -3.600 -4.834 -5.159 1.00 14.35 H new ATOM 76 N ALA A 9 -3.991 -7.574 -5.953 1.00 21.41 N ATOM 77 CA ALA A 9 -3.552 -8.822 -5.339 1.00 51.43 C ATOM 78 C ALA A 9 -4.166 -8.998 -3.954 1.00 45.53 C ATOM 79 O ALA A 9 -4.507 -8.021 -3.286 1.00 71.33 O ATOM 80 CB ALA A 9 -2.033 -8.863 -5.255 1.00 55.22 C ATOM 0 H ALA A 9 -3.255 -6.877 -6.066 1.00 21.41 H new ATOM 0 HA ALA A 9 -3.892 -9.646 -5.966 1.00 51.43 H new ATOM 0 HB1 ALA A 9 -1.719 -9.800 -4.795 1.00 55.22 H new ATOM 0 HB2 ALA A 9 -1.611 -8.792 -6.258 1.00 55.22 H new ATOM 0 HB3 ALA A 9 -1.679 -8.026 -4.652 1.00 55.22 H new ATOM 86 N LYS A 10 -4.304 -10.248 -3.528 1.00 65.40 N ATOM 87 CA LYS A 10 -4.875 -10.553 -2.222 1.00 34.51 C ATOM 88 C LYS A 10 -3.805 -11.072 -1.267 1.00 30.10 C ATOM 89 O LYS A 10 -3.021 -11.960 -1.603 1.00 72.40 O ATOM 90 CB LYS A 10 -5.994 -11.588 -2.361 1.00 72.23 C ATOM 91 CG LYS A 10 -7.118 -11.149 -3.284 1.00 45.15 C ATOM 92 CD LYS A 10 -8.336 -10.691 -2.501 1.00 51.41 C ATOM 93 CE LYS A 10 -9.522 -10.428 -3.417 1.00 65.43 C ATOM 94 NZ LYS A 10 -10.689 -9.881 -2.672 1.00 24.24 N ATOM 0 H LYS A 10 -4.028 -11.068 -4.069 1.00 65.40 H new ATOM 0 HA LYS A 10 -5.288 -9.632 -1.811 1.00 34.51 H new ATOM 0 HB2 LYS A 10 -5.571 -12.520 -2.736 1.00 72.23 H new ATOM 0 HB3 LYS A 10 -6.407 -11.799 -1.375 1.00 72.23 H new ATOM 0 HG2 LYS A 10 -6.769 -10.338 -3.923 1.00 45.15 H new ATOM 0 HG3 LYS A 10 -7.395 -11.975 -3.939 1.00 45.15 H new ATOM 0 HD2 LYS A 10 -8.604 -11.450 -1.766 1.00 51.41 H new ATOM 0 HD3 LYS A 10 -8.094 -9.783 -1.948 1.00 51.41 H new ATOM 0 HE2 LYS A 10 -9.229 -9.726 -4.198 1.00 65.43 H new ATOM 0 HE3 LYS A 10 -9.810 -11.355 -3.913 1.00 65.43 H new ATOM 0 HZ1 LYS A 10 -11.476 -9.716 -3.332 1.00 24.24 H new ATOM 0 HZ2 LYS A 10 -10.985 -10.561 -1.943 1.00 24.24 H new ATOM 0 HZ3 LYS A 10 -10.422 -8.983 -2.220 1.00 24.24 H new HETATM 108 N DBB A 11 -3.772 -10.517 -0.071 1.00 54.31 N HETATM 109 CA DBB A 11 -2.777 -10.956 0.894 1.00 41.33 C HETATM 110 C DBB A 11 -1.451 -10.179 0.808 1.00 22.11 C HETATM 111 O DBB A 11 -1.484 -8.996 0.468 1.00 14.02 O HETATM 112 CB DBB A 11 -3.397 -10.869 2.303 1.00 22.41 C HETATM 113 CG DBB A 11 -2.467 -11.526 3.310 1.00 1.24 C HETATM 0 HG3 DBB A 11 -2.322 -12.573 3.042 1.00 1.24 H new HETATM 0 HG2 DBB A 11 -1.505 -11.013 3.305 1.00 1.24 H new HETATM 0 HG1 DBB A 11 -2.906 -11.464 4.306 1.00 1.24 H new HETATM 0 HB3 DBB A 11 -3.565 -9.827 2.574 1.00 22.41 H new HETATM 0 HB2 DBB A 11 -4.369 -11.362 2.315 1.00 22.41 H new HETATM 0 HA DBB A 11 -2.508 -11.987 0.662 1.00 41.33 H new ATOM 120 N CYS A 12 -0.328 -10.801 1.151 1.00 3.02 N ATOM 121 CA CYS A 12 0.958 -10.115 1.149 1.00 44.44 C ATOM 122 C CYS A 12 1.281 -9.570 -0.240 1.00 5.33 C ATOM 123 O CYS A 12 2.121 -8.683 -0.390 1.00 3.24 O ATOM 124 CB CYS A 12 2.068 -11.064 1.607 1.00 55.32 C ATOM 125 SG CYS A 12 3.661 -10.243 1.931 1.00 64.32 S ATOM 0 H CYS A 12 -0.283 -11.780 1.434 1.00 3.02 H new ATOM 0 HA CYS A 12 0.896 -9.278 1.844 1.00 44.44 H new ATOM 0 HB2 CYS A 12 1.744 -11.575 2.514 1.00 55.32 H new ATOM 0 HB3 CYS A 12 2.214 -11.830 0.845 1.00 55.32 H new ATOM 0 HG CYS A 12 4.105 -10.603 3.098 1.00 64.32 H new ATOM 130 N ALA A 13 0.608 -10.107 -1.252 1.00 30.04 N ATOM 131 CA ALA A 13 0.821 -9.674 -2.627 1.00 1.42 C ATOM 132 C ALA A 13 0.402 -8.220 -2.815 1.00 42.54 C ATOM 133 O ALA A 13 1.019 -7.503 -3.603 1.00 24.14 O ATOM 134 CB ALA A 13 0.059 -10.573 -3.588 1.00 35.51 C ATOM 0 H ALA A 13 -0.090 -10.843 -1.145 1.00 30.04 H new ATOM 0 HA ALA A 13 1.886 -9.749 -2.845 1.00 1.42 H new ATOM 0 HB1 ALA A 13 0.228 -10.237 -4.611 1.00 35.51 H new ATOM 0 HB2 ALA A 13 0.409 -11.600 -3.481 1.00 35.51 H new ATOM 0 HB3 ALA A 13 -1.006 -10.527 -3.362 1.00 35.51 H new ATOM 140 N ALA A 14 -0.629 -7.812 -2.099 1.00 65.31 N ATOM 141 CA ALA A 14 -1.152 -6.459 -2.156 1.00 33.53 C ATOM 142 C ALA A 14 -2.433 -6.400 -1.209 1.00 42.41 C ATOM 143 O ALA A 14 -2.960 -7.432 -0.795 1.00 1.25 O ATOM 144 CB ALA A 14 -1.549 -6.035 -3.521 1.00 51.11 C ATOM 0 H ALA A 14 -1.134 -8.419 -1.453 1.00 65.31 H new ATOM 0 HA ALA A 14 -0.361 -5.781 -1.837 1.00 33.53 H new ATOM 0 HB1 ALA A 14 -1.930 -5.014 -3.488 1.00 51.11 H new ATOM 0 HB2 ALA A 14 -0.683 -6.078 -4.182 1.00 51.11 H new ATOM 0 HB3 ALA A 14 -2.326 -6.701 -3.897 1.00 51.11 H new ATOM 149 N SER A 15 -2.869 -5.185 -0.889 1.00 61.42 N ATOM 150 CA SER A 15 -4.016 -4.992 -0.010 1.00 22.35 C ATOM 151 C SER A 15 -3.628 -5.224 1.448 1.00 43.53 C ATOM 152 O SER A 15 -3.843 -4.365 2.304 1.00 44.34 O ATOM 153 CB SER A 15 -5.152 -5.938 -0.403 1.00 20.32 C ATOM 154 OG SER A 15 -6.416 -5.335 -0.187 1.00 42.31 O ATOM 0 H SER A 15 -2.445 -4.320 -1.225 1.00 61.42 H new ATOM 0 HA SER A 15 -4.356 -3.962 -0.119 1.00 22.35 H new ATOM 0 HB2 SER A 15 -5.052 -6.215 -1.453 1.00 20.32 H new ATOM 0 HB3 SER A 15 -5.081 -6.858 0.177 1.00 20.32 H new ATOM 0 HG SER A 15 -7.125 -5.959 -0.448 1.00 42.31 H new ATOM 160 N CYS A 16 -3.055 -6.390 1.723 1.00 65.43 N ATOM 161 CA CYS A 16 -2.636 -6.737 3.075 1.00 20.54 C ATOM 162 C CYS A 16 -1.214 -6.253 3.346 1.00 74.30 C ATOM 163 O CYS A 16 -0.505 -5.836 2.431 1.00 12.30 O ATOM 164 CB CYS A 16 -2.720 -8.251 3.285 1.00 3.32 C ATOM 165 SG CYS A 16 -4.324 -8.978 2.820 1.00 64.24 S ATOM 0 H CYS A 16 -2.870 -7.112 1.026 1.00 65.43 H new ATOM 0 HA CYS A 16 -3.309 -6.242 3.775 1.00 20.54 H new ATOM 0 HB2 CYS A 16 -1.933 -8.732 2.704 1.00 3.32 H new ATOM 0 HB3 CYS A 16 -2.523 -8.473 4.334 1.00 3.32 H new ATOM 0 HG CYS A 16 -4.597 -9.971 3.614 1.00 64.24 H new ATOM 170 N ALA A 17 -0.805 -6.313 4.609 1.00 32.00 N ATOM 171 CA ALA A 17 0.532 -5.883 5.000 1.00 34.31 C ATOM 172 C ALA A 17 1.531 -7.030 4.891 1.00 34.24 C ATOM 173 O ALA A 17 2.737 -6.799 4.970 1.00 33.32 O ATOM 174 CB ALA A 17 0.514 -5.328 6.417 1.00 62.43 C ATOM 0 H ALA A 17 -1.380 -6.655 5.379 1.00 32.00 H new ATOM 0 HA ALA A 17 0.848 -5.095 4.317 1.00 34.31 H new ATOM 0 HB1 ALA A 17 1.519 -5.011 6.696 1.00 62.43 H new ATOM 0 HB2 ALA A 17 -0.163 -4.475 6.465 1.00 62.43 H new ATOM 0 HB3 ALA A 17 0.173 -6.101 7.106 1.00 62.43 H new ATOM 180 N ALA A 18 1.019 -8.234 4.715 1.00 45.11 N ATOM 181 CA ALA A 18 1.830 -9.432 4.588 1.00 54.24 C ATOM 182 C ALA A 18 2.393 -9.787 6.035 1.00 32.53 C ATOM 183 O ALA A 18 2.034 -10.810 6.618 1.00 34.34 O ATOM 184 CB ALA A 18 2.974 -9.276 3.656 1.00 24.23 C ATOM 0 H ALA A 18 0.016 -8.410 4.655 1.00 45.11 H new ATOM 0 HA ALA A 18 1.199 -10.220 4.178 1.00 54.24 H new ATOM 0 HB1 ALA A 18 3.536 -10.209 3.610 1.00 24.23 H new ATOM 0 HB2 ALA A 18 2.602 -9.027 2.662 1.00 24.23 H new ATOM 0 HB3 ALA A 18 3.626 -8.477 4.010 1.00 24.23 H new ATOM 189 N SER A 19 3.273 -8.933 6.548 1.00 73.31 N ATOM 190 CA SER A 19 3.883 -9.156 7.853 1.00 22.13 C ATOM 191 C SER A 19 3.049 -8.517 8.959 1.00 10.04 C ATOM 192 O SER A 19 2.444 -9.212 9.774 1.00 54.22 O ATOM 193 CB SER A 19 5.304 -8.590 7.879 1.00 42.33 C ATOM 194 OG SER A 19 5.294 -7.181 7.727 1.00 4.21 O ATOM 0 H SER A 19 3.579 -8.080 6.079 1.00 73.31 H new ATOM 0 HA SER A 19 3.924 -10.231 8.028 1.00 22.13 H new ATOM 0 HB2 SER A 19 5.787 -8.854 8.820 1.00 42.33 H new ATOM 0 HB3 SER A 19 5.893 -9.041 7.081 1.00 42.33 H new ATOM 0 HG SER A 19 6.214 -6.843 7.749 1.00 4.21 H new TER 200 SER A 19