USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 93 hydrogens (17 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 6 IAS H2 : A 6 IAS N : A 5 GLY C :(H bumps) USER MOD NoAdj-H: A 6 IAS H : A 6 IAS N : A 5 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 -31:sc= -26.1! USER MOD Set 1.2: A 8 CYS SG : rot -31:sc= -19.2! USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 IAS OXT : rot -75:sc= 0.719 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot -65:sc= -20.7! USER MOD Single : A 15 SER OG : rot 54:sc= 1.03 USER MOD Single : A 16 CYS SG : rot -148:sc= -17.5! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.304 -3.784 -3.123 1.00 20.20 N ATOM 2 CA ALA A 1 1.007 -3.357 -3.595 1.00 25.24 C ATOM 3 C ALA A 1 1.827 -2.748 -2.462 1.00 15.22 C ATOM 4 O ALA A 1 1.396 -1.792 -1.815 1.00 21.50 O ATOM 5 CB ALA A 1 0.860 -2.362 -4.736 1.00 74.21 C ATOM 0 H1 ALA A 1 -0.841 -4.194 -3.914 1.00 20.20 H new ATOM 0 H2 ALA A 1 -0.188 -4.498 -2.376 1.00 20.20 H new ATOM 0 H3 ALA A 1 -0.820 -2.965 -2.743 1.00 20.20 H new ATOM 0 HA ALA A 1 1.537 -4.236 -3.961 1.00 25.24 H new ATOM 0 HB1 ALA A 1 1.847 -2.052 -5.078 1.00 74.21 H new ATOM 0 HB2 ALA A 1 0.321 -2.830 -5.560 1.00 74.21 H new ATOM 0 HB3 ALA A 1 0.306 -1.490 -4.389 1.00 74.21 H new ATOM 11 N CYS A 2 3.009 -3.306 -2.226 1.00 70.31 N ATOM 12 CA CYS A 2 3.889 -2.819 -1.170 1.00 74.15 C ATOM 13 C CYS A 2 4.956 -1.888 -1.738 1.00 53.23 C ATOM 14 O CYS A 2 5.485 -1.029 -1.033 1.00 75.43 O ATOM 15 CB CYS A 2 4.553 -3.993 -0.449 1.00 35.44 C ATOM 16 SG CYS A 2 5.844 -4.831 -1.423 1.00 3.52 S ATOM 0 H CYS A 2 3.380 -4.097 -2.752 1.00 70.31 H new ATOM 0 HA CYS A 2 3.284 -2.258 -0.457 1.00 74.15 H new ATOM 0 HB2 CYS A 2 4.992 -3.633 0.481 1.00 35.44 H new ATOM 0 HB3 CYS A 2 3.787 -4.720 -0.180 1.00 35.44 H new ATOM 0 HG CYS A 2 5.546 -4.765 -2.687 1.00 3.52 H new ATOM 21 N GLY A 3 5.267 -2.064 -3.019 1.00 30.40 N ATOM 22 CA GLY A 3 6.269 -1.233 -3.660 1.00 71.23 C ATOM 23 C GLY A 3 6.997 -1.958 -4.774 1.00 62.54 C ATOM 24 O GLY A 3 7.491 -1.345 -5.721 1.00 14.50 O ATOM 0 H GLY A 3 4.843 -2.767 -3.624 1.00 30.40 H new ATOM 0 HA2 GLY A 3 5.792 -0.340 -4.063 1.00 71.23 H new ATOM 0 HA3 GLY A 3 6.991 -0.900 -2.915 1.00 71.23 H new HETATM 28 N DBB A 4 7.071 -3.271 -4.669 1.00 32.13 N HETATM 29 CA DBB A 4 7.761 -4.033 -5.697 1.00 21.22 C HETATM 30 C DBB A 4 9.271 -3.746 -5.768 1.00 45.31 C HETATM 31 O DBB A 4 9.769 -3.492 -6.864 1.00 70.13 O HETATM 32 CB DBB A 4 7.477 -5.531 -5.463 1.00 5.13 C HETATM 33 CG DBB A 4 7.998 -6.339 -6.640 1.00 54.34 C HETATM 0 HG3 DBB A 4 7.499 -6.015 -7.553 1.00 54.34 H new HETATM 0 HG2 DBB A 4 9.073 -6.186 -6.739 1.00 54.34 H new HETATM 0 HG1 DBB A 4 7.796 -7.397 -6.473 1.00 54.34 H new HETATM 0 HB3 DBB A 4 7.955 -5.862 -4.541 1.00 5.13 H new HETATM 0 HB2 DBB A 4 6.406 -5.694 -5.343 1.00 5.13 H new HETATM 0 HA DBB A 4 7.376 -3.722 -6.668 1.00 21.22 H new ATOM 40 N GLY A 5 9.970 -3.734 -4.637 1.00 30.33 N ATOM 41 CA GLY A 5 11.385 -3.414 -4.642 1.00 25.50 C ATOM 42 C GLY A 5 12.182 -4.323 -5.558 1.00 14.30 C ATOM 43 O GLY A 5 12.415 -4.062 -6.735 1.00 13.22 O ATOM 0 H GLY A 5 9.581 -3.940 -3.717 1.00 30.33 H new ATOM 0 HA2 GLY A 5 11.519 -2.379 -4.956 1.00 25.50 H new ATOM 0 HA3 GLY A 5 11.776 -3.493 -3.627 1.00 25.50 H new HETATM 47 N IAS A 6 12.641 -5.463 -5.016 1.00 15.31 N HETATM 48 CA IAS A 6 13.325 -6.446 -5.839 1.00 32.04 C HETATM 49 C IAS A 6 12.382 -7.384 -6.570 1.00 40.02 C HETATM 50 O IAS A 6 12.271 -7.443 -7.768 1.00 64.54 O HETATM 51 CB IAS A 6 14.394 -7.243 -5.069 1.00 44.14 C HETATM 52 CG IAS A 6 13.862 -7.909 -3.808 1.00 23.52 C HETATM 53 OD1 IAS A 6 13.839 -7.321 -2.728 1.00 2.13 O HETATM 54 OXT IAS A 6 11.587 -8.051 -5.720 1.00 31.21 O HETATM 0 HXT IAS A 6 12.103 -8.755 -5.274 1.00 31.21 H new HETATM 0 HB3 IAS A 6 14.810 -8.007 -5.726 1.00 44.14 H new HETATM 0 HB2 IAS A 6 15.211 -6.574 -4.800 1.00 44.14 H new HETATM 0 HA IAS A 6 13.839 -5.852 -6.595 1.00 32.04 H new ATOM 60 N GLY A 7 13.437 -9.160 -3.959 1.00 64.31 N ATOM 61 CA GLY A 7 12.914 -9.908 -2.831 1.00 11.45 C ATOM 62 C GLY A 7 11.626 -9.317 -2.292 1.00 30.25 C ATOM 63 O GLY A 7 11.464 -9.163 -1.081 1.00 11.04 O ATOM 0 HA2 GLY A 7 12.738 -10.940 -3.133 1.00 11.45 H new ATOM 0 HA3 GLY A 7 13.660 -9.931 -2.037 1.00 11.45 H new ATOM 67 N CYS A 8 10.707 -8.984 -3.192 1.00 23.21 N ATOM 68 CA CYS A 8 9.428 -8.405 -2.801 1.00 74.24 C ATOM 69 C CYS A 8 8.442 -9.494 -2.386 1.00 40.24 C ATOM 70 O CYS A 8 8.384 -10.559 -2.999 1.00 71.33 O ATOM 71 CB CYS A 8 8.843 -7.584 -3.953 1.00 31.45 C ATOM 72 SG CYS A 8 7.835 -6.165 -3.417 1.00 0.34 S ATOM 0 H CYS A 8 10.825 -9.105 -4.198 1.00 23.21 H new ATOM 0 HA CYS A 8 9.600 -7.750 -1.947 1.00 74.24 H new ATOM 0 HB2 CYS A 8 9.659 -7.221 -4.578 1.00 31.45 H new ATOM 0 HB3 CYS A 8 8.231 -8.236 -4.576 1.00 31.45 H new ATOM 0 HG CYS A 8 7.253 -6.447 -2.289 1.00 0.34 H new ATOM 77 N ALA A 9 7.669 -9.217 -1.341 1.00 72.14 N ATOM 78 CA ALA A 9 6.684 -10.171 -0.846 1.00 3.22 C ATOM 79 C ALA A 9 5.749 -10.624 -1.961 1.00 55.44 C ATOM 80 O ALA A 9 5.274 -9.812 -2.756 1.00 45.33 O ATOM 81 CB ALA A 9 5.888 -9.561 0.299 1.00 63.05 C ATOM 0 H ALA A 9 7.706 -8.340 -0.821 1.00 72.14 H new ATOM 0 HA ALA A 9 7.217 -11.047 -0.477 1.00 3.22 H new ATOM 0 HB1 ALA A 9 5.156 -10.284 0.659 1.00 63.05 H new ATOM 0 HB2 ALA A 9 6.565 -9.294 1.111 1.00 63.05 H new ATOM 0 HB3 ALA A 9 5.372 -8.667 -0.052 1.00 63.05 H new ATOM 87 N LYS A 10 5.486 -11.925 -2.016 1.00 25.13 N ATOM 88 CA LYS A 10 4.607 -12.487 -3.034 1.00 33.14 C ATOM 89 C LYS A 10 3.164 -12.532 -2.541 1.00 32.21 C ATOM 90 O LYS A 10 2.858 -12.138 -1.415 1.00 74.12 O ATOM 91 CB LYS A 10 5.070 -13.894 -3.417 1.00 21.40 C ATOM 92 CG LYS A 10 5.991 -13.924 -4.624 1.00 41.44 C ATOM 93 CD LYS A 10 7.329 -13.271 -4.321 1.00 3.21 C ATOM 94 CE LYS A 10 8.453 -13.900 -5.131 1.00 14.22 C ATOM 95 NZ LYS A 10 8.761 -13.112 -6.357 1.00 33.34 N ATOM 0 H LYS A 10 5.870 -12.611 -1.366 1.00 25.13 H new ATOM 0 HA LYS A 10 4.653 -11.844 -3.913 1.00 33.14 H new ATOM 0 HB2 LYS A 10 5.584 -14.342 -2.567 1.00 21.40 H new ATOM 0 HB3 LYS A 10 4.196 -14.512 -3.622 1.00 21.40 H new ATOM 0 HG2 LYS A 10 6.151 -14.956 -4.935 1.00 41.44 H new ATOM 0 HG3 LYS A 10 5.515 -13.410 -5.459 1.00 41.44 H new ATOM 0 HD2 LYS A 10 7.273 -12.205 -4.541 1.00 3.21 H new ATOM 0 HD3 LYS A 10 7.549 -13.366 -3.258 1.00 3.21 H new ATOM 0 HE2 LYS A 10 9.348 -13.975 -4.513 1.00 14.22 H new ATOM 0 HE3 LYS A 10 8.174 -14.915 -5.412 1.00 14.22 H new ATOM 0 HZ1 LYS A 10 9.532 -13.573 -6.881 1.00 33.34 H new ATOM 0 HZ2 LYS A 10 7.914 -13.061 -6.959 1.00 33.34 H new ATOM 0 HZ3 LYS A 10 9.052 -12.151 -6.088 1.00 33.34 H new HETATM 109 N DBB A 11 2.274 -13.016 -3.386 1.00 43.32 N HETATM 110 CA DBB A 11 0.877 -13.087 -2.990 1.00 30.00 C HETATM 111 C DBB A 11 0.308 -11.746 -2.493 1.00 74.14 C HETATM 112 O DBB A 11 0.783 -10.704 -2.945 1.00 13.41 O HETATM 113 CB DBB A 11 0.065 -13.646 -4.176 1.00 13.22 C HETATM 114 CG DBB A 11 -1.357 -13.941 -3.726 1.00 40.34 C HETATM 0 HG3 DBB A 11 -1.339 -14.676 -2.921 1.00 40.34 H new HETATM 0 HG2 DBB A 11 -1.823 -13.023 -3.369 1.00 40.34 H new HETATM 0 HG1 DBB A 11 -1.930 -14.336 -4.565 1.00 40.34 H new HETATM 0 HB3 DBB A 11 0.056 -12.927 -4.995 1.00 13.22 H new HETATM 0 HB2 DBB A 11 0.533 -14.555 -4.555 1.00 13.22 H new HETATM 0 HA DBB A 11 0.800 -13.754 -2.131 1.00 30.00 H new ATOM 121 N CYS A 12 -0.706 -11.766 -1.635 1.00 13.12 N ATOM 122 CA CYS A 12 -1.334 -10.537 -1.163 1.00 63.41 C ATOM 123 C CYS A 12 -0.474 -9.861 -0.099 1.00 21.42 C ATOM 124 O CYS A 12 -0.920 -9.643 1.027 1.00 25.33 O ATOM 125 CB CYS A 12 -2.724 -10.834 -0.598 1.00 71.41 C ATOM 126 SG CYS A 12 -3.726 -11.948 -1.635 1.00 41.43 S ATOM 0 H CYS A 12 -1.111 -12.620 -1.252 1.00 13.12 H new ATOM 0 HA CYS A 12 -1.431 -9.859 -2.011 1.00 63.41 H new ATOM 0 HB2 CYS A 12 -2.615 -11.277 0.392 1.00 71.41 H new ATOM 0 HB3 CYS A 12 -3.261 -9.894 -0.469 1.00 71.41 H new ATOM 0 HG CYS A 12 -3.988 -11.367 -2.768 1.00 41.43 H new ATOM 131 N ALA A 13 0.761 -9.532 -0.465 1.00 33.43 N ATOM 132 CA ALA A 13 1.682 -8.880 0.457 1.00 41.52 C ATOM 133 C ALA A 13 2.315 -7.647 -0.181 1.00 33.15 C ATOM 134 O ALA A 13 2.550 -6.655 0.509 1.00 75.23 O ATOM 135 CB ALA A 13 2.759 -9.856 0.906 1.00 44.40 C ATOM 0 H ALA A 13 1.146 -9.706 -1.393 1.00 33.43 H new ATOM 0 HA ALA A 13 1.115 -8.556 1.330 1.00 41.52 H new ATOM 0 HB1 ALA A 13 3.440 -9.355 1.594 1.00 44.40 H new ATOM 0 HB2 ALA A 13 2.295 -10.705 1.408 1.00 44.40 H new ATOM 0 HB3 ALA A 13 3.315 -10.209 0.038 1.00 44.40 H new ATOM 141 N ALA A 14 2.578 -7.728 -1.471 1.00 71.31 N ATOM 142 CA ALA A 14 3.175 -6.645 -2.231 1.00 71.23 C ATOM 143 C ALA A 14 3.005 -6.992 -3.777 1.00 71.14 C ATOM 144 O ALA A 14 2.681 -6.124 -4.587 1.00 54.51 O ATOM 145 CB ALA A 14 4.617 -6.445 -1.944 1.00 51.21 C ATOM 0 H ALA A 14 2.381 -8.559 -2.029 1.00 71.31 H new ATOM 0 HA ALA A 14 2.669 -5.721 -1.949 1.00 71.23 H new ATOM 0 HB1 ALA A 14 4.997 -5.620 -2.547 1.00 51.21 H new ATOM 0 HB2 ALA A 14 4.749 -6.213 -0.887 1.00 51.21 H new ATOM 0 HB3 ALA A 14 5.166 -7.355 -2.187 1.00 51.21 H new ATOM 150 N SER A 15 3.252 -8.251 -4.126 1.00 42.43 N ATOM 151 CA SER A 15 3.158 -8.692 -5.513 1.00 22.11 C ATOM 152 C SER A 15 1.704 -8.731 -5.973 1.00 61.11 C ATOM 153 O SER A 15 1.258 -7.871 -6.733 1.00 71.22 O ATOM 154 CB SER A 15 3.793 -10.074 -5.674 1.00 64.53 C ATOM 155 OG SER A 15 5.181 -10.034 -5.390 1.00 61.44 O ATOM 0 H SER A 15 3.519 -8.983 -3.468 1.00 42.43 H new ATOM 0 HA SER A 15 3.698 -7.977 -6.134 1.00 22.11 H new ATOM 0 HB2 SER A 15 3.302 -10.783 -5.007 1.00 64.53 H new ATOM 0 HB3 SER A 15 3.637 -10.433 -6.691 1.00 64.53 H new ATOM 0 HG SER A 15 5.322 -9.639 -4.504 1.00 61.44 H new ATOM 161 N CYS A 16 0.969 -9.735 -5.507 1.00 24.31 N ATOM 162 CA CYS A 16 -0.434 -9.889 -5.869 1.00 73.24 C ATOM 163 C CYS A 16 -1.303 -8.885 -5.117 1.00 75.35 C ATOM 164 O CYS A 16 -0.947 -8.432 -4.030 1.00 50.04 O ATOM 165 CB CYS A 16 -0.907 -11.313 -5.571 1.00 64.50 C ATOM 166 SG CYS A 16 0.276 -12.608 -6.065 1.00 42.11 S ATOM 0 H CYS A 16 1.323 -10.455 -4.877 1.00 24.31 H new ATOM 0 HA CYS A 16 -0.530 -9.698 -6.938 1.00 73.24 H new ATOM 0 HB2 CYS A 16 -1.103 -11.403 -4.503 1.00 64.50 H new ATOM 0 HB3 CYS A 16 -1.853 -11.485 -6.084 1.00 64.50 H new ATOM 0 HG CYS A 16 -0.374 -13.677 -6.419 1.00 42.11 H new ATOM 171 N ALA A 17 -2.445 -8.543 -5.705 1.00 34.12 N ATOM 172 CA ALA A 17 -3.367 -7.595 -5.090 1.00 64.31 C ATOM 173 C ALA A 17 -4.641 -8.291 -4.625 1.00 73.43 C ATOM 174 O ALA A 17 -5.642 -8.274 -5.340 1.00 54.24 O ATOM 175 CB ALA A 17 -3.700 -6.475 -6.065 1.00 22.43 C ATOM 0 H ALA A 17 -2.754 -8.908 -6.606 1.00 34.12 H new ATOM 0 HA ALA A 17 -2.879 -7.167 -4.215 1.00 64.31 H new ATOM 0 HB1 ALA A 17 -4.389 -5.775 -5.593 1.00 22.43 H new ATOM 0 HB2 ALA A 17 -2.785 -5.952 -6.344 1.00 22.43 H new ATOM 0 HB3 ALA A 17 -4.164 -6.895 -6.957 1.00 22.43 H new ATOM 181 N ALA A 18 -4.585 -8.887 -3.449 1.00 4.41 N ATOM 182 CA ALA A 18 -5.709 -9.590 -2.858 1.00 3.01 C ATOM 183 C ALA A 18 -6.638 -8.505 -2.152 1.00 50.54 C ATOM 184 O ALA A 18 -7.854 -8.496 -2.342 1.00 52.02 O ATOM 185 CB ALA A 18 -5.309 -10.603 -1.849 1.00 54.34 C ATOM 0 H ALA A 18 -3.746 -8.897 -2.869 1.00 4.41 H new ATOM 0 HA ALA A 18 -6.222 -10.128 -3.655 1.00 3.01 H new ATOM 0 HB1 ALA A 18 -6.199 -11.089 -1.449 1.00 54.34 H new ATOM 0 HB2 ALA A 18 -4.667 -11.349 -2.317 1.00 54.34 H new ATOM 0 HB3 ALA A 18 -4.767 -10.115 -1.039 1.00 54.34 H new ATOM 190 N SER A 19 -6.025 -7.643 -1.347 1.00 51.44 N ATOM 191 CA SER A 19 -6.764 -6.616 -0.621 1.00 71.35 C ATOM 192 C SER A 19 -7.583 -5.756 -1.580 1.00 23.24 C ATOM 193 O SER A 19 -7.132 -5.432 -2.677 1.00 75.33 O ATOM 194 CB SER A 19 -5.803 -5.735 0.178 1.00 23.03 C ATOM 195 OG SER A 19 -6.479 -4.627 0.746 1.00 33.03 O ATOM 0 H SER A 19 -5.019 -7.635 -1.181 1.00 51.44 H new ATOM 0 HA SER A 19 -7.447 -7.113 0.068 1.00 71.35 H new ATOM 0 HB2 SER A 19 -5.336 -6.324 0.968 1.00 23.03 H new ATOM 0 HB3 SER A 19 -5.002 -5.382 -0.472 1.00 23.03 H new ATOM 0 HG SER A 19 -5.843 -4.081 1.253 1.00 33.03 H new TER 201 SER A 19