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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 CYS SG : rot 98:sc= -21.3! USER MOD Single : A 8 CYS SG : rot 88:sc= -17.9! USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 132:sc= -22.6! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -140:sc= -17.7! USER MOD Single : A 19 SER OG : rot 180:sc=0.000321 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.032 -1.083 -5.065 1.00 23.44 N ATOM 2 CA ALA A 1 1.746 -0.408 -5.181 1.00 31.11 C ATOM 3 C ALA A 1 0.728 -1.287 -5.900 1.00 13.42 C ATOM 4 O ALA A 1 0.660 -1.298 -7.129 1.00 44.03 O ATOM 5 CB ALA A 1 1.910 0.918 -5.909 1.00 73.44 C ATOM 0 H1 ALA A 1 3.706 -0.463 -4.572 1.00 23.44 H new ATOM 0 H2 ALA A 1 2.914 -1.964 -4.526 1.00 23.44 H new ATOM 0 H3 ALA A 1 3.395 -1.304 -6.014 1.00 23.44 H new ATOM 0 HA ALA A 1 1.373 -0.214 -4.175 1.00 31.11 H new ATOM 0 HB1 ALA A 1 0.941 1.412 -5.989 1.00 73.44 H new ATOM 0 HB2 ALA A 1 2.598 1.556 -5.353 1.00 73.44 H new ATOM 0 HB3 ALA A 1 2.309 0.738 -6.907 1.00 73.44 H new ATOM 11 N CYS A 2 -0.063 -2.022 -5.126 1.00 31.41 N ATOM 12 CA CYS A 2 -1.078 -2.906 -5.688 1.00 44.42 C ATOM 13 C CYS A 2 -2.258 -2.104 -6.228 1.00 14.54 C ATOM 14 O CYS A 2 -2.931 -2.525 -7.167 1.00 73.03 O ATOM 15 CB CYS A 2 -1.562 -3.899 -4.630 1.00 53.22 C ATOM 16 SG CYS A 2 -0.519 -5.383 -4.471 1.00 24.35 S ATOM 0 H CYS A 2 -0.021 -2.023 -4.107 1.00 31.41 H new ATOM 0 HA CYS A 2 -0.628 -3.457 -6.514 1.00 44.42 H new ATOM 0 HB2 CYS A 2 -1.605 -3.393 -3.665 1.00 53.22 H new ATOM 0 HB3 CYS A 2 -2.579 -4.207 -4.874 1.00 53.22 H new ATOM 0 HG CYS A 2 0.302 -5.231 -3.475 1.00 24.35 H new ATOM 21 N GLY A 3 -2.504 -0.944 -5.625 1.00 43.22 N ATOM 22 CA GLY A 3 -3.603 -0.101 -6.058 1.00 41.12 C ATOM 23 C GLY A 3 -4.839 -0.272 -5.197 1.00 44.40 C ATOM 24 O GLY A 3 -5.542 0.692 -4.890 1.00 61.44 O ATOM 0 H GLY A 3 -1.962 -0.574 -4.845 1.00 43.22 H new ATOM 0 HA2 GLY A 3 -3.288 0.942 -6.033 1.00 41.12 H new ATOM 0 HA3 GLY A 3 -3.850 -0.335 -7.094 1.00 41.12 H new HETATM 28 N DBB A 4 -5.112 -1.500 -4.802 1.00 72.04 N HETATM 29 CA DBB A 4 -6.287 -1.741 -3.979 1.00 64.35 C HETATM 30 C DBB A 4 -7.574 -1.113 -4.543 1.00 2.04 C HETATM 31 O DBB A 4 -8.241 -0.386 -3.808 1.00 52.23 O HETATM 32 CB DBB A 4 -6.436 -3.263 -3.782 1.00 23.41 C HETATM 33 CG DBB A 4 -7.517 -3.540 -2.750 1.00 71.45 C HETATM 0 HG3 DBB A 4 -7.242 -3.077 -1.802 1.00 71.45 H new HETATM 0 HG2 DBB A 4 -8.464 -3.125 -3.095 1.00 71.45 H new HETATM 0 HG1 DBB A 4 -7.621 -4.616 -2.612 1.00 71.45 H new HETATM 0 HB3 DBB A 4 -6.692 -3.739 -4.729 1.00 23.41 H new HETATM 0 HB2 DBB A 4 -5.489 -3.692 -3.455 1.00 23.41 H new HETATM 0 HA DBB A 4 -6.138 -1.248 -3.019 1.00 64.35 H new HETATM 0 H1 DBB A 4 -4.206 -1.873 -4.519 1.00 72.04 H new ATOM 40 N GLY A 5 -7.888 -1.341 -5.814 1.00 51.24 N ATOM 41 CA GLY A 5 -9.061 -0.728 -6.410 1.00 0.30 C ATOM 42 C GLY A 5 -9.408 -1.328 -7.758 1.00 30.53 C ATOM 43 O GLY A 5 -10.583 -1.467 -8.099 1.00 43.02 O ATOM 0 H GLY A 5 -7.351 -1.939 -6.442 1.00 51.24 H new ATOM 0 HA2 GLY A 5 -9.909 -0.843 -5.735 1.00 0.30 H new ATOM 0 HA3 GLY A 5 -8.889 0.342 -6.526 1.00 0.30 H new ATOM 47 N ASP A 6 -8.385 -1.685 -8.526 1.00 4.40 N ATOM 48 CA ASP A 6 -8.587 -2.273 -9.845 1.00 30.22 C ATOM 49 C ASP A 6 -7.371 -3.092 -10.267 1.00 42.40 C ATOM 50 O ASP A 6 -6.362 -2.542 -10.707 1.00 10.33 O ATOM 51 CB ASP A 6 -8.865 -1.180 -10.878 1.00 11.04 C ATOM 52 CG ASP A 6 -9.723 -1.673 -12.026 1.00 33.21 C ATOM 53 OD1 ASP A 6 -10.735 -2.355 -11.760 1.00 73.45 O ATOM 54 OD2 ASP A 6 -9.383 -1.376 -13.190 1.00 74.21 O ATOM 0 H ASP A 6 -7.407 -1.577 -8.258 1.00 4.40 H new ATOM 0 HA ASP A 6 -9.449 -2.938 -9.791 1.00 30.22 H new ATOM 0 HB2 ASP A 6 -9.362 -0.342 -10.391 1.00 11.04 H new ATOM 0 HB3 ASP A 6 -7.919 -0.806 -11.270 1.00 11.04 H new ATOM 59 N GLY A 7 -7.474 -4.410 -10.129 1.00 60.11 N ATOM 60 CA GLY A 7 -6.375 -5.283 -10.499 1.00 53.14 C ATOM 61 C GLY A 7 -5.292 -5.333 -9.440 1.00 52.01 C ATOM 62 O GLY A 7 -4.106 -5.220 -9.749 1.00 4.33 O ATOM 0 H GLY A 7 -8.299 -4.889 -9.768 1.00 60.11 H new ATOM 0 HA2 GLY A 7 -6.757 -6.289 -10.672 1.00 53.14 H new ATOM 0 HA3 GLY A 7 -5.944 -4.940 -11.439 1.00 53.14 H new ATOM 66 N CYS A 8 -5.700 -5.502 -8.187 1.00 11.53 N ATOM 67 CA CYS A 8 -4.757 -5.564 -7.077 1.00 22.11 C ATOM 68 C CYS A 8 -4.768 -6.947 -6.431 1.00 0.41 C ATOM 69 O CYS A 8 -5.708 -7.720 -6.612 1.00 64.22 O ATOM 70 CB CYS A 8 -5.095 -4.498 -6.032 1.00 65.44 C ATOM 71 SG CYS A 8 -6.841 -4.491 -5.515 1.00 73.15 S ATOM 0 H CYS A 8 -6.678 -5.599 -7.915 1.00 11.53 H new ATOM 0 HA CYS A 8 -3.758 -5.373 -7.470 1.00 22.11 H new ATOM 0 HB2 CYS A 8 -4.468 -4.653 -5.154 1.00 65.44 H new ATOM 0 HB3 CYS A 8 -4.842 -3.517 -6.434 1.00 65.44 H new ATOM 0 HG CYS A 8 -7.004 -5.318 -4.525 1.00 73.15 H new ATOM 76 N ALA A 9 -3.717 -7.249 -5.676 1.00 63.43 N ATOM 77 CA ALA A 9 -3.606 -8.537 -5.001 1.00 52.35 C ATOM 78 C ALA A 9 -4.169 -8.464 -3.586 1.00 25.51 C ATOM 79 O ALA A 9 -4.362 -7.379 -3.038 1.00 31.11 O ATOM 80 CB ALA A 9 -2.155 -8.995 -4.972 1.00 55.44 C ATOM 0 H ALA A 9 -2.930 -6.620 -5.516 1.00 63.43 H new ATOM 0 HA ALA A 9 -4.193 -9.265 -5.561 1.00 52.35 H new ATOM 0 HB1 ALA A 9 -2.087 -9.958 -4.465 1.00 55.44 H new ATOM 0 HB2 ALA A 9 -1.785 -9.095 -5.992 1.00 55.44 H new ATOM 0 HB3 ALA A 9 -1.552 -8.261 -4.438 1.00 55.44 H new ATOM 86 N LYS A 10 -4.430 -9.627 -2.998 1.00 70.11 N ATOM 87 CA LYS A 10 -4.970 -9.697 -1.646 1.00 0.15 C ATOM 88 C LYS A 10 -3.983 -10.373 -0.700 1.00 24.13 C ATOM 89 O LYS A 10 -3.048 -11.052 -1.126 1.00 73.52 O ATOM 90 CB LYS A 10 -6.298 -10.458 -1.643 1.00 2.30 C ATOM 91 CG LYS A 10 -6.302 -11.677 -2.549 1.00 10.20 C ATOM 92 CD LYS A 10 -6.916 -11.363 -3.903 1.00 70.10 C ATOM 93 CE LYS A 10 -7.341 -12.630 -4.629 1.00 72.12 C ATOM 94 NZ LYS A 10 -8.677 -13.108 -4.175 1.00 65.13 N ATOM 0 H LYS A 10 -4.276 -10.534 -3.438 1.00 70.11 H new ATOM 0 HA LYS A 10 -5.141 -8.679 -1.297 1.00 0.15 H new ATOM 0 HB2 LYS A 10 -6.525 -10.772 -0.624 1.00 2.30 H new ATOM 0 HB3 LYS A 10 -7.095 -9.782 -1.953 1.00 2.30 H new ATOM 0 HG2 LYS A 10 -5.281 -12.034 -2.685 1.00 10.20 H new ATOM 0 HG3 LYS A 10 -6.860 -12.483 -2.073 1.00 10.20 H new ATOM 0 HD2 LYS A 10 -7.780 -10.711 -3.770 1.00 70.10 H new ATOM 0 HD3 LYS A 10 -6.196 -10.817 -4.513 1.00 70.10 H new ATOM 0 HE2 LYS A 10 -7.368 -12.442 -5.702 1.00 72.12 H new ATOM 0 HE3 LYS A 10 -6.599 -13.411 -4.461 1.00 72.12 H new ATOM 0 HZ1 LYS A 10 -8.931 -13.973 -4.693 1.00 65.13 H new ATOM 0 HZ2 LYS A 10 -8.645 -13.312 -3.156 1.00 65.13 H new ATOM 0 HZ3 LYS A 10 -9.389 -12.373 -4.359 1.00 65.13 H new HETATM 108 N DBB A 11 -4.191 -10.188 0.589 1.00 24.25 N HETATM 109 CA DBB A 11 -3.289 -10.798 1.553 1.00 23.05 C HETATM 110 C DBB A 11 -1.872 -10.197 1.538 1.00 63.40 C HETATM 111 O DBB A 11 -1.746 -8.997 1.292 1.00 24.43 O HETATM 112 CB DBB A 11 -3.934 -10.699 2.951 1.00 45.42 C HETATM 113 CG DBB A 11 -3.126 -11.517 3.945 1.00 70.34 C HETATM 0 HG3 DBB A 11 -3.107 -12.560 3.628 1.00 70.34 H new HETATM 0 HG2 DBB A 11 -2.107 -11.133 3.989 1.00 70.34 H new HETATM 0 HG1 DBB A 11 -3.583 -11.446 4.932 1.00 70.34 H new HETATM 0 HB3 DBB A 11 -3.975 -9.658 3.270 1.00 45.42 H new HETATM 0 HB2 DBB A 11 -4.961 -11.063 2.915 1.00 45.42 H new HETATM 0 HA DBB A 11 -3.148 -11.842 1.274 1.00 23.05 H new ATOM 120 N CYS A 12 -0.845 -10.986 1.838 1.00 1.42 N ATOM 121 CA CYS A 12 0.519 -10.475 1.898 1.00 25.32 C ATOM 122 C CYS A 12 0.979 -9.989 0.527 1.00 50.23 C ATOM 123 O CYS A 12 1.996 -9.306 0.408 1.00 71.03 O ATOM 124 CB CYS A 12 1.469 -11.559 2.412 1.00 64.14 C ATOM 125 SG CYS A 12 3.153 -10.963 2.769 1.00 23.24 S ATOM 0 H CYS A 12 -0.932 -11.981 2.043 1.00 1.42 H new ATOM 0 HA CYS A 12 0.534 -9.630 2.587 1.00 25.32 H new ATOM 0 HB2 CYS A 12 1.049 -11.995 3.319 1.00 64.14 H new ATOM 0 HB3 CYS A 12 1.527 -12.357 1.672 1.00 64.14 H new ATOM 0 HG CYS A 12 3.524 -11.387 3.941 1.00 23.24 H new ATOM 130 N ALA A 13 0.222 -10.345 -0.506 1.00 31.43 N ATOM 131 CA ALA A 13 0.549 -9.944 -1.868 1.00 5.30 C ATOM 132 C ALA A 13 0.240 -8.468 -2.095 1.00 15.12 C ATOM 133 O ALA A 13 0.893 -7.825 -2.916 1.00 22.53 O ATOM 134 CB ALA A 13 -0.208 -10.804 -2.869 1.00 12.15 C ATOM 0 H ALA A 13 -0.623 -10.911 -0.425 1.00 31.43 H new ATOM 0 HA ALA A 13 1.619 -10.091 -2.016 1.00 5.30 H new ATOM 0 HB1 ALA A 13 0.047 -10.493 -3.882 1.00 12.15 H new ATOM 0 HB2 ALA A 13 0.067 -11.850 -2.731 1.00 12.15 H new ATOM 0 HB3 ALA A 13 -1.280 -10.687 -2.712 1.00 12.15 H new ATOM 140 N ALA A 14 -0.742 -7.961 -1.373 1.00 3.33 N ATOM 141 CA ALA A 14 -1.161 -6.574 -1.462 1.00 52.24 C ATOM 142 C ALA A 14 -2.416 -6.387 -0.498 1.00 24.45 C ATOM 143 O ALA A 14 -3.038 -7.362 -0.077 1.00 35.22 O ATOM 144 CB ALA A 14 -1.550 -6.160 -2.834 1.00 25.23 C ATOM 0 H ALA A 14 -1.278 -8.508 -0.699 1.00 3.33 H new ATOM 0 HA ALA A 14 -0.314 -5.951 -1.175 1.00 52.24 H new ATOM 0 HB1 ALA A 14 -1.852 -5.113 -2.826 1.00 25.23 H new ATOM 0 HB2 ALA A 14 -0.702 -6.288 -3.507 1.00 25.23 H new ATOM 0 HB3 ALA A 14 -2.382 -6.775 -3.177 1.00 25.23 H new ATOM 149 N SER A 15 -2.722 -5.136 -0.170 1.00 32.32 N ATOM 150 CA SER A 15 -3.831 -4.831 0.726 1.00 11.44 C ATOM 151 C SER A 15 -3.445 -5.096 2.178 1.00 32.44 C ATOM 152 O SER A 15 -3.487 -4.197 3.019 1.00 72.32 O ATOM 153 CB SER A 15 -5.060 -5.662 0.353 1.00 11.22 C ATOM 154 OG SER A 15 -6.257 -4.981 0.689 1.00 70.33 O ATOM 0 H SER A 15 -2.218 -4.318 -0.511 1.00 32.32 H new ATOM 0 HA SER A 15 -4.071 -3.773 0.619 1.00 11.44 H new ATOM 0 HB2 SER A 15 -5.047 -5.876 -0.716 1.00 11.22 H new ATOM 0 HB3 SER A 15 -5.026 -6.621 0.871 1.00 11.22 H new ATOM 0 HG SER A 15 -7.028 -5.532 0.439 1.00 70.33 H new ATOM 160 N CYS A 16 -3.069 -6.338 2.466 1.00 12.13 N ATOM 161 CA CYS A 16 -2.676 -6.725 3.816 1.00 42.13 C ATOM 162 C CYS A 16 -1.197 -6.435 4.055 1.00 22.23 C ATOM 163 O CYS A 16 -0.407 -6.364 3.114 1.00 54.40 O ATOM 164 CB CYS A 16 -2.960 -8.211 4.046 1.00 44.51 C ATOM 165 SG CYS A 16 -4.632 -8.734 3.547 1.00 65.22 S ATOM 0 H CYS A 16 -3.028 -7.094 1.782 1.00 12.13 H new ATOM 0 HA CYS A 16 -3.262 -6.137 4.522 1.00 42.13 H new ATOM 0 HB2 CYS A 16 -2.227 -8.800 3.494 1.00 44.51 H new ATOM 0 HB3 CYS A 16 -2.820 -8.437 5.103 1.00 44.51 H new ATOM 0 HG CYS A 16 -5.102 -9.575 4.419 1.00 65.22 H new ATOM 170 N ALA A 17 -0.830 -6.270 5.322 1.00 44.22 N ATOM 171 CA ALA A 17 0.554 -5.990 5.686 1.00 71.42 C ATOM 172 C ALA A 17 1.426 -7.230 5.521 1.00 61.25 C ATOM 173 O ALA A 17 2.647 -7.110 5.428 1.00 61.22 O ATOM 174 CB ALA A 17 0.630 -5.476 7.116 1.00 72.03 C ATOM 0 H ALA A 17 -1.471 -6.325 6.113 1.00 44.22 H new ATOM 0 HA ALA A 17 0.932 -5.219 5.014 1.00 71.42 H new ATOM 0 HB1 ALA A 17 1.669 -5.271 7.374 1.00 72.03 H new ATOM 0 HB2 ALA A 17 0.047 -4.560 7.205 1.00 72.03 H new ATOM 0 HB3 ALA A 17 0.229 -6.229 7.795 1.00 72.03 H new ATOM 180 N ALA A 18 0.793 -8.388 5.487 1.00 5.24 N ATOM 181 CA ALA A 18 1.472 -9.662 5.331 1.00 3.44 C ATOM 182 C ALA A 18 2.162 -10.013 6.725 1.00 52.25 C ATOM 183 O ALA A 18 1.852 -11.031 7.343 1.00 11.11 O ATOM 184 CB ALA A 18 2.513 -9.652 4.274 1.00 63.21 C ATOM 0 H ALA A 18 -0.220 -8.472 5.568 1.00 5.24 H new ATOM 0 HA ALA A 18 0.729 -10.401 5.031 1.00 3.44 H new ATOM 0 HB1 ALA A 18 2.979 -10.636 4.213 1.00 63.21 H new ATOM 0 HB2 ALA A 18 2.056 -9.407 3.315 1.00 63.21 H new ATOM 0 HB3 ALA A 18 3.270 -8.906 4.516 1.00 63.21 H new ATOM 189 N SER A 19 3.088 -9.160 7.151 1.00 31.35 N ATOM 190 CA SER A 19 3.812 -9.380 8.398 1.00 43.41 C ATOM 191 C SER A 19 3.414 -8.346 9.447 1.00 42.53 C ATOM 192 O SER A 19 4.096 -8.177 10.456 1.00 1.13 O ATOM 193 CB SER A 19 5.321 -9.319 8.153 1.00 62.51 C ATOM 194 OG SER A 19 5.651 -8.273 7.257 1.00 40.44 O ATOM 0 H SER A 19 3.354 -8.311 6.652 1.00 31.35 H new ATOM 0 HA SER A 19 3.551 -10.370 8.771 1.00 43.41 H new ATOM 0 HB2 SER A 19 5.840 -9.168 9.099 1.00 62.51 H new ATOM 0 HB3 SER A 19 5.665 -10.271 7.748 1.00 62.51 H new ATOM 0 HG SER A 19 6.621 -8.255 7.119 1.00 40.44 H new TER 200 SER A 19