USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=8 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 H1 : A 4 DBB N : A 3 GLY C :(H bumps) 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 -86:sc= -18.1! USER MOD Set 1.2: A 8 CYS SG : rot -57:sc= -17.4! USER MOD Single : A 1 ALA N :NH3+ 179:sc= 0 (180deg=-0.000704) USER MOD Single : A 10 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.071) USER MOD Single : A 12 CYS SG : rot 116:sc= -21.6! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -146:sc= -18! USER MOD Single : A 19 SER OG : rot -35:sc= 1.05 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.394 -0.700 0.504 1.00 22.42 N ATOM 2 CA ALA A 1 1.804 0.083 -0.655 1.00 24.04 C ATOM 3 C ALA A 1 1.163 -0.449 -1.932 1.00 12.33 C ATOM 4 O ALA A 1 1.841 -0.661 -2.937 1.00 71.34 O ATOM 5 CB ALA A 1 3.320 0.081 -0.783 1.00 5.31 C ATOM 0 H1 ALA A 1 1.858 -0.327 1.357 1.00 22.42 H new ATOM 0 H2 ALA A 1 0.362 -0.639 0.617 1.00 22.42 H new ATOM 0 H3 ALA A 1 1.669 -1.693 0.367 1.00 22.42 H new ATOM 0 HA ALA A 1 1.464 1.108 -0.509 1.00 24.04 H new ATOM 0 HB1 ALA A 1 3.612 0.669 -1.653 1.00 5.31 H new ATOM 0 HB2 ALA A 1 3.761 0.515 0.114 1.00 5.31 H new ATOM 0 HB3 ALA A 1 3.674 -0.943 -0.902 1.00 5.31 H new ATOM 11 N CYS A 2 -0.148 -0.662 -1.885 1.00 62.43 N ATOM 12 CA CYS A 2 -0.882 -1.171 -3.038 1.00 4.40 C ATOM 13 C CYS A 2 -1.981 -0.198 -3.455 1.00 11.02 C ATOM 14 O CYS A 2 -2.730 0.304 -2.618 1.00 53.22 O ATOM 15 CB CYS A 2 -1.489 -2.538 -2.720 1.00 31.23 C ATOM 16 SG CYS A 2 -1.740 -3.598 -4.180 1.00 32.33 S ATOM 0 H CYS A 2 -0.724 -0.490 -1.061 1.00 62.43 H new ATOM 0 HA CYS A 2 -0.181 -1.277 -3.866 1.00 4.40 H new ATOM 0 HB2 CYS A 2 -0.840 -3.057 -2.015 1.00 31.23 H new ATOM 0 HB3 CYS A 2 -2.447 -2.391 -2.222 1.00 31.23 H new ATOM 0 HG CYS A 2 -2.894 -3.331 -4.717 1.00 32.33 H new ATOM 21 N GLY A 3 -2.071 0.063 -4.756 1.00 31.14 N ATOM 22 CA GLY A 3 -3.081 0.974 -5.261 1.00 72.13 C ATOM 23 C GLY A 3 -4.488 0.439 -5.079 1.00 63.24 C ATOM 24 O GLY A 3 -5.470 1.175 -5.180 1.00 45.22 O ATOM 0 H GLY A 3 -1.463 -0.340 -5.469 1.00 31.14 H new ATOM 0 HA2 GLY A 3 -2.991 1.932 -4.749 1.00 72.13 H new ATOM 0 HA3 GLY A 3 -2.901 1.161 -6.320 1.00 72.13 H new HETATM 28 N DBB A 4 -4.595 -0.848 -4.812 1.00 23.24 N HETATM 29 CA DBB A 4 -5.914 -1.433 -4.632 1.00 24.44 C HETATM 30 C DBB A 4 -6.868 -1.178 -5.812 1.00 10.32 C HETATM 31 O DBB A 4 -8.028 -0.850 -5.567 1.00 73.11 O HETATM 32 CB DBB A 4 -5.742 -2.941 -4.355 1.00 44.24 C HETATM 33 CG DBB A 4 -7.077 -3.540 -3.945 1.00 41.13 C HETATM 0 HG3 DBB A 4 -7.436 -3.045 -3.043 1.00 41.13 H new HETATM 0 HG2 DBB A 4 -7.801 -3.400 -4.748 1.00 41.13 H new HETATM 0 HG1 DBB A 4 -6.953 -4.605 -3.750 1.00 41.13 H new HETATM 0 HB3 DBB A 4 -5.365 -3.444 -5.245 1.00 44.24 H new HETATM 0 HB2 DBB A 4 -5.006 -3.094 -3.566 1.00 44.24 H new HETATM 0 HA DBB A 4 -6.390 -0.944 -3.782 1.00 24.44 H new ATOM 40 N GLY A 5 -6.389 -1.273 -7.048 1.00 43.04 N ATOM 41 CA GLY A 5 -7.232 -0.988 -8.195 1.00 22.03 C ATOM 42 C GLY A 5 -7.907 -2.230 -8.741 1.00 34.33 C ATOM 43 O GLY A 5 -8.239 -3.146 -7.988 1.00 33.30 O ATOM 0 H GLY A 5 -5.432 -1.542 -7.276 1.00 43.04 H new ATOM 0 HA2 GLY A 5 -7.992 -0.260 -7.911 1.00 22.03 H new ATOM 0 HA3 GLY A 5 -6.630 -0.531 -8.980 1.00 22.03 H new ATOM 47 N ASP A 6 -8.113 -2.262 -10.053 1.00 0.33 N ATOM 48 CA ASP A 6 -8.754 -3.401 -10.699 1.00 53.21 C ATOM 49 C ASP A 6 -7.773 -4.557 -10.861 1.00 64.22 C ATOM 50 O ASP A 6 -6.645 -4.368 -11.315 1.00 22.42 O ATOM 51 CB ASP A 6 -9.311 -2.993 -12.064 1.00 30.00 C ATOM 52 CG ASP A 6 -10.507 -2.069 -11.949 1.00 11.43 C ATOM 53 OD1 ASP A 6 -11.559 -2.381 -12.546 1.00 22.23 O ATOM 54 OD2 ASP A 6 -10.392 -1.033 -11.261 1.00 21.03 O ATOM 0 H ASP A 6 -7.845 -1.512 -10.690 1.00 0.33 H new ATOM 0 HA ASP A 6 -9.576 -3.732 -10.064 1.00 53.21 H new ATOM 0 HB2 ASP A 6 -8.528 -2.499 -12.640 1.00 30.00 H new ATOM 0 HB3 ASP A 6 -9.598 -3.887 -12.618 1.00 30.00 H new ATOM 59 N GLY A 7 -8.210 -5.755 -10.486 1.00 30.53 N ATOM 60 CA GLY A 7 -7.357 -6.924 -10.596 1.00 72.50 C ATOM 61 C GLY A 7 -6.304 -6.979 -9.507 1.00 52.21 C ATOM 62 O GLY A 7 -5.434 -7.850 -9.517 1.00 34.41 O ATOM 0 H GLY A 7 -9.140 -5.937 -10.108 1.00 30.53 H new ATOM 0 HA2 GLY A 7 -7.971 -7.823 -10.549 1.00 72.50 H new ATOM 0 HA3 GLY A 7 -6.868 -6.922 -11.570 1.00 72.50 H new ATOM 66 N CYS A 8 -6.380 -6.044 -8.565 1.00 75.44 N ATOM 67 CA CYS A 8 -5.426 -5.987 -7.465 1.00 63.12 C ATOM 68 C CYS A 8 -5.321 -7.339 -6.765 1.00 12.23 C ATOM 69 O CYS A 8 -6.149 -8.225 -6.976 1.00 1.50 O ATOM 70 CB CYS A 8 -5.838 -4.910 -6.460 1.00 11.00 C ATOM 71 SG CYS A 8 -4.440 -3.987 -5.744 1.00 53.31 S ATOM 0 H CYS A 8 -7.093 -5.315 -8.542 1.00 75.44 H new ATOM 0 HA CYS A 8 -4.449 -5.735 -7.877 1.00 63.12 H new ATOM 0 HB2 CYS A 8 -6.510 -4.207 -6.952 1.00 11.00 H new ATOM 0 HB3 CYS A 8 -6.402 -5.378 -5.653 1.00 11.00 H new ATOM 0 HG CYS A 8 -3.621 -4.817 -5.170 1.00 53.31 H new ATOM 76 N ALA A 9 -4.298 -7.489 -5.930 1.00 41.20 N ATOM 77 CA ALA A 9 -4.086 -8.731 -5.197 1.00 11.43 C ATOM 78 C ALA A 9 -4.510 -8.587 -3.739 1.00 52.50 C ATOM 79 O ALA A 9 -4.348 -7.525 -3.136 1.00 72.32 O ATOM 80 CB ALA A 9 -2.627 -9.153 -5.285 1.00 30.15 C ATOM 0 H ALA A 9 -3.603 -6.766 -5.744 1.00 41.20 H new ATOM 0 HA ALA A 9 -4.705 -9.504 -5.653 1.00 11.43 H new ATOM 0 HB1 ALA A 9 -2.483 -10.082 -4.733 1.00 30.15 H new ATOM 0 HB2 ALA A 9 -2.355 -9.305 -6.329 1.00 30.15 H new ATOM 0 HB3 ALA A 9 -1.997 -8.374 -4.856 1.00 30.15 H new ATOM 86 N LYS A 10 -5.055 -9.660 -3.177 1.00 61.43 N ATOM 87 CA LYS A 10 -5.502 -9.655 -1.790 1.00 14.24 C ATOM 88 C LYS A 10 -4.524 -10.414 -0.899 1.00 44.52 C ATOM 89 O LYS A 10 -3.749 -11.250 -1.364 1.00 60.14 O ATOM 90 CB LYS A 10 -6.896 -10.277 -1.679 1.00 53.12 C ATOM 91 CG LYS A 10 -6.937 -11.749 -2.051 1.00 25.00 C ATOM 92 CD LYS A 10 -8.213 -12.413 -1.562 1.00 41.12 C ATOM 93 CE LYS A 10 -9.389 -12.100 -2.475 1.00 2.33 C ATOM 94 NZ LYS A 10 -9.313 -12.854 -3.756 1.00 64.23 N ATOM 0 H LYS A 10 -5.198 -10.546 -3.662 1.00 61.43 H new ATOM 0 HA LYS A 10 -5.544 -8.619 -1.453 1.00 14.24 H new ATOM 0 HB2 LYS A 10 -7.257 -10.159 -0.657 1.00 53.12 H new ATOM 0 HB3 LYS A 10 -7.582 -9.729 -2.325 1.00 53.12 H new ATOM 0 HG2 LYS A 10 -6.863 -11.854 -3.133 1.00 25.00 H new ATOM 0 HG3 LYS A 10 -6.074 -12.258 -1.622 1.00 25.00 H new ATOM 0 HD2 LYS A 10 -8.067 -13.492 -1.512 1.00 41.12 H new ATOM 0 HD3 LYS A 10 -8.436 -12.074 -0.550 1.00 41.12 H new ATOM 0 HE2 LYS A 10 -10.320 -12.345 -1.964 1.00 2.33 H new ATOM 0 HE3 LYS A 10 -9.412 -11.030 -2.684 1.00 2.33 H new ATOM 0 HZ1 LYS A 10 -10.219 -12.775 -4.260 1.00 64.23 H new ATOM 0 HZ2 LYS A 10 -8.553 -12.459 -4.347 1.00 64.23 H new ATOM 0 HZ3 LYS A 10 -9.113 -13.855 -3.558 1.00 64.23 H new HETATM 108 N DBB A 11 -4.559 -10.122 0.387 1.00 51.14 N HETATM 109 CA DBB A 11 -3.653 -10.801 1.299 1.00 61.13 C HETATM 110 C DBB A 11 -2.181 -10.384 1.130 1.00 10.32 C HETATM 111 O DBB A 11 -1.936 -9.246 0.727 1.00 70.30 O HETATM 112 CB DBB A 11 -4.149 -10.566 2.740 1.00 74.43 C HETATM 113 CG DBB A 11 -3.359 -11.440 3.700 1.00 1.22 C HETATM 0 HG3 DBB A 11 -3.498 -12.488 3.436 1.00 1.22 H new HETATM 0 HG2 DBB A 11 -2.301 -11.187 3.636 1.00 1.22 H new HETATM 0 HG1 DBB A 11 -3.711 -11.273 4.718 1.00 1.22 H new HETATM 0 HB3 DBB A 11 -4.033 -9.516 3.009 1.00 74.43 H new HETATM 0 HB2 DBB A 11 -5.212 -10.798 2.812 1.00 74.43 H new HETATM 0 HA DBB A 11 -3.667 -11.865 1.063 1.00 61.13 H new ATOM 120 N CYS A 12 -1.233 -11.249 1.473 1.00 64.14 N ATOM 121 CA CYS A 12 0.182 -10.905 1.393 1.00 31.33 C ATOM 122 C CYS A 12 0.614 -10.713 -0.058 1.00 24.15 C ATOM 123 O CYS A 12 1.127 -11.636 -0.691 1.00 12.45 O ATOM 124 CB CYS A 12 1.031 -11.996 2.050 1.00 51.41 C ATOM 125 SG CYS A 12 2.811 -11.613 2.116 1.00 72.22 S ATOM 0 H CYS A 12 -1.419 -12.194 1.809 1.00 64.14 H new ATOM 0 HA CYS A 12 0.333 -9.966 1.926 1.00 31.33 H new ATOM 0 HB2 CYS A 12 0.668 -12.163 3.064 1.00 51.41 H new ATOM 0 HB3 CYS A 12 0.891 -12.929 1.504 1.00 51.41 H new ATOM 0 HG CYS A 12 3.187 -11.508 3.356 1.00 72.22 H new ATOM 130 N ALA A 13 0.404 -9.508 -0.577 1.00 62.11 N ATOM 131 CA ALA A 13 0.774 -9.194 -1.952 1.00 10.25 C ATOM 132 C ALA A 13 0.608 -7.705 -2.238 1.00 24.22 C ATOM 133 O ALA A 13 1.412 -7.131 -2.972 1.00 74.22 O ATOM 134 CB ALA A 13 -0.059 -10.016 -2.924 1.00 32.05 C ATOM 0 H ALA A 13 -0.020 -8.733 -0.067 1.00 62.11 H new ATOM 0 HA ALA A 13 1.825 -9.449 -2.087 1.00 10.25 H new ATOM 0 HB1 ALA A 13 0.228 -9.771 -3.947 1.00 32.05 H new ATOM 0 HB2 ALA A 13 0.113 -11.077 -2.743 1.00 32.05 H new ATOM 0 HB3 ALA A 13 -1.115 -9.790 -2.780 1.00 32.05 H new ATOM 140 N ALA A 14 -0.419 -7.111 -1.661 1.00 33.40 N ATOM 141 CA ALA A 14 -0.718 -5.700 -1.825 1.00 60.20 C ATOM 142 C ALA A 14 -1.792 -5.304 -0.716 1.00 70.05 C ATOM 143 O ALA A 14 -1.488 -4.569 0.223 1.00 42.22 O ATOM 144 CB ALA A 14 -1.267 -5.363 -3.162 1.00 3.32 C ATOM 0 H ALA A 14 -1.079 -7.601 -1.057 1.00 33.40 H new ATOM 0 HA ALA A 14 0.216 -5.147 -1.722 1.00 60.20 H new ATOM 0 HB1 ALA A 14 -1.467 -4.293 -3.214 1.00 3.32 H new ATOM 0 HB2 ALA A 14 -0.544 -5.635 -3.931 1.00 3.32 H new ATOM 0 HB3 ALA A 14 -2.194 -5.914 -3.324 1.00 3.32 H new ATOM 149 N SER A 15 -3.016 -5.794 -0.885 1.00 20.55 N ATOM 150 CA SER A 15 -4.097 -5.487 0.044 1.00 10.34 C ATOM 151 C SER A 15 -3.618 -5.592 1.489 1.00 12.02 C ATOM 152 O SER A 15 -3.962 -4.762 2.332 1.00 73.43 O ATOM 153 CB SER A 15 -5.278 -6.432 -0.183 1.00 53.24 C ATOM 154 OG SER A 15 -6.443 -5.960 0.472 1.00 42.24 O ATOM 0 H SER A 15 -3.284 -6.405 -1.657 1.00 20.55 H new ATOM 0 HA SER A 15 -4.420 -4.462 -0.140 1.00 10.34 H new ATOM 0 HB2 SER A 15 -5.471 -6.527 -1.251 1.00 53.24 H new ATOM 0 HB3 SER A 15 -5.028 -7.427 0.186 1.00 53.24 H new ATOM 0 HG SER A 15 -7.184 -6.581 0.310 1.00 42.24 H new ATOM 160 N CYS A 16 -2.822 -6.618 1.769 1.00 61.44 N ATOM 161 CA CYS A 16 -2.295 -6.835 3.111 1.00 41.25 C ATOM 162 C CYS A 16 -0.773 -6.725 3.121 1.00 1.04 C ATOM 163 O CYS A 16 -0.096 -7.249 2.237 1.00 32.45 O ATOM 164 CB CYS A 16 -2.722 -8.208 3.633 1.00 2.25 C ATOM 165 SG CYS A 16 -4.499 -8.557 3.442 1.00 55.43 S ATOM 0 H CYS A 16 -2.527 -7.313 1.083 1.00 61.44 H new ATOM 0 HA CYS A 16 -2.702 -6.063 3.764 1.00 41.25 H new ATOM 0 HB2 CYS A 16 -2.154 -8.977 3.109 1.00 2.25 H new ATOM 0 HB3 CYS A 16 -2.460 -8.281 4.688 1.00 2.25 H new ATOM 0 HG CYS A 16 -4.909 -9.282 4.440 1.00 55.43 H new ATOM 170 N ALA A 17 -0.242 -6.040 4.129 1.00 41.32 N ATOM 171 CA ALA A 17 1.199 -5.863 4.257 1.00 43.25 C ATOM 172 C ALA A 17 1.924 -7.203 4.199 1.00 22.22 C ATOM 173 O ALA A 17 3.096 -7.249 3.827 1.00 1.51 O ATOM 174 CB ALA A 17 1.529 -5.137 5.553 1.00 61.34 C ATOM 0 H ALA A 17 -0.789 -5.599 4.869 1.00 41.32 H new ATOM 0 HA ALA A 17 1.542 -5.258 3.418 1.00 43.25 H new ATOM 0 HB1 ALA A 17 2.609 -5.012 5.635 1.00 61.34 H new ATOM 0 HB2 ALA A 17 1.049 -4.158 5.554 1.00 61.34 H new ATOM 0 HB3 ALA A 17 1.166 -5.720 6.399 1.00 61.34 H new ATOM 180 N ALA A 18 1.224 -8.260 4.565 1.00 63.51 N ATOM 181 CA ALA A 18 1.761 -9.609 4.565 1.00 63.32 C ATOM 182 C ALA A 18 2.716 -9.747 5.833 1.00 45.30 C ATOM 183 O ALA A 18 2.482 -10.575 6.713 1.00 63.45 O ATOM 184 CB ALA A 18 2.540 -9.937 3.345 1.00 52.54 C ATOM 0 H ALA A 18 0.254 -8.206 4.875 1.00 63.51 H new ATOM 0 HA ALA A 18 0.920 -10.302 4.594 1.00 63.32 H new ATOM 0 HB1 ALA A 18 2.911 -10.960 3.414 1.00 52.54 H new ATOM 0 HB2 ALA A 18 1.900 -9.841 2.468 1.00 52.54 H new ATOM 0 HB3 ALA A 18 3.382 -9.251 3.256 1.00 52.54 H new ATOM 189 N SER A 19 3.770 -8.937 5.863 1.00 23.33 N ATOM 190 CA SER A 19 4.736 -8.980 6.955 1.00 30.32 C ATOM 191 C SER A 19 4.101 -8.511 8.261 1.00 42.54 C ATOM 192 O SER A 19 4.798 -8.224 9.233 1.00 73.11 O ATOM 193 CB SER A 19 5.951 -8.112 6.624 1.00 10.51 C ATOM 194 OG SER A 19 6.911 -8.160 7.665 1.00 2.42 O ATOM 0 H SER A 19 3.977 -8.244 5.144 1.00 23.33 H new ATOM 0 HA SER A 19 5.060 -10.013 7.080 1.00 30.32 H new ATOM 0 HB2 SER A 19 6.403 -8.453 5.693 1.00 10.51 H new ATOM 0 HB3 SER A 19 5.633 -7.081 6.465 1.00 10.51 H new ATOM 0 HG SER A 19 6.454 -8.228 8.529 1.00 2.42 H new TER 200 SER A 19