USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=7 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 15 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 16 CYS SG : rot -147:sc= -17.8! USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 CYS SG : rot -142:sc= -20.2! USER MOD Single : A 8 CYS SG : rot 85:sc= -17.9! USER MOD Single : A 10 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0795) USER MOD Single : A 12 CYS SG : rot 32:sc= -20.1! USER MOD Single : A 19 SER OG : rot 64:sc= 0.602 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.013 -0.646 -4.455 1.00 41.11 N ATOM 2 CA ALA A 1 2.892 0.085 -5.033 1.00 32.34 C ATOM 3 C ALA A 1 1.779 -0.866 -5.461 1.00 22.11 C ATOM 4 O ALA A 1 1.926 -1.615 -6.427 1.00 43.14 O ATOM 5 CB ALA A 1 3.359 0.920 -6.215 1.00 41.22 C ATOM 0 H1 ALA A 1 4.756 0.025 -4.172 1.00 41.11 H new ATOM 0 H2 ALA A 1 3.689 -1.176 -3.621 1.00 41.11 H new ATOM 0 H3 ALA A 1 4.395 -1.309 -5.159 1.00 41.11 H new ATOM 0 HA ALA A 1 2.492 0.751 -4.268 1.00 32.34 H new ATOM 0 HB1 ALA A 1 2.511 1.460 -6.636 1.00 41.22 H new ATOM 0 HB2 ALA A 1 4.114 1.632 -5.882 1.00 41.22 H new ATOM 0 HB3 ALA A 1 3.787 0.267 -6.975 1.00 41.22 H new ATOM 11 N CYS A 2 0.666 -0.832 -4.736 1.00 23.13 N ATOM 12 CA CYS A 2 -0.472 -1.691 -5.039 1.00 65.44 C ATOM 13 C CYS A 2 -1.721 -0.861 -5.319 1.00 30.23 C ATOM 14 O CYS A 2 -2.108 -0.013 -4.516 1.00 44.42 O ATOM 15 CB CYS A 2 -0.734 -2.654 -3.880 1.00 32.04 C ATOM 16 SG CYS A 2 -2.185 -3.729 -4.120 1.00 12.05 S ATOM 0 H CYS A 2 0.528 -0.218 -3.933 1.00 23.13 H new ATOM 0 HA CYS A 2 -0.233 -2.267 -5.933 1.00 65.44 H new ATOM 0 HB2 CYS A 2 0.147 -3.279 -3.734 1.00 32.04 H new ATOM 0 HB3 CYS A 2 -0.870 -2.077 -2.966 1.00 32.04 H new ATOM 0 HG CYS A 2 -2.805 -3.881 -2.987 1.00 12.05 H new ATOM 21 N GLY A 3 -2.349 -1.113 -6.464 1.00 23.15 N ATOM 22 CA GLY A 3 -3.548 -0.381 -6.829 1.00 24.42 C ATOM 23 C GLY A 3 -4.616 -0.446 -5.755 1.00 43.42 C ATOM 24 O GLY A 3 -5.302 0.538 -5.477 1.00 53.13 O ATOM 0 H GLY A 3 -2.049 -1.811 -7.145 1.00 23.15 H new ATOM 0 HA2 GLY A 3 -3.290 0.661 -7.018 1.00 24.42 H new ATOM 0 HA3 GLY A 3 -3.947 -0.785 -7.759 1.00 24.42 H new HETATM 28 N DBB A 4 -4.764 -1.606 -5.145 1.00 52.44 N HETATM 29 CA DBB A 4 -5.775 -1.744 -4.109 1.00 61.02 C HETATM 30 C DBB A 4 -7.121 -1.090 -4.469 1.00 61.24 C HETATM 31 O DBB A 4 -7.637 -0.325 -3.656 1.00 51.24 O HETATM 32 CB DBB A 4 -5.939 -3.244 -3.789 1.00 4.42 C HETATM 33 CG DBB A 4 -6.821 -3.410 -2.562 1.00 41.15 C HETATM 0 HG3 DBB A 4 -6.360 -2.907 -1.712 1.00 41.15 H new HETATM 0 HG2 DBB A 4 -7.800 -2.972 -2.756 1.00 41.15 H new HETATM 0 HG1 DBB A 4 -6.936 -4.470 -2.337 1.00 41.15 H new HETATM 0 HB3 DBB A 4 -6.382 -3.762 -4.640 1.00 4.42 H new HETATM 0 HB2 DBB A 4 -4.964 -3.697 -3.612 1.00 4.42 H new HETATM 0 HA DBB A 4 -5.434 -1.203 -3.226 1.00 61.02 H new HETATM 0 H1 DBB A 4 -3.835 -2.004 -5.007 1.00 52.44 H new ATOM 40 N GLY A 5 -7.649 -1.340 -5.664 1.00 44.52 N ATOM 41 CA GLY A 5 -8.888 -0.705 -6.075 1.00 24.31 C ATOM 42 C GLY A 5 -9.533 -1.403 -7.256 1.00 23.44 C ATOM 43 O GLY A 5 -10.741 -1.642 -7.260 1.00 44.54 O ATOM 0 H GLY A 5 -7.241 -1.971 -6.354 1.00 44.52 H new ATOM 0 HA2 GLY A 5 -9.584 -0.698 -5.237 1.00 24.31 H new ATOM 0 HA3 GLY A 5 -8.691 0.335 -6.335 1.00 24.31 H new ATOM 47 N ASP A 6 -8.727 -1.731 -8.260 1.00 1.24 N ATOM 48 CA ASP A 6 -9.226 -2.405 -9.452 1.00 73.32 C ATOM 49 C ASP A 6 -8.125 -3.229 -10.112 1.00 61.11 C ATOM 50 O ASP A 6 -7.359 -2.719 -10.928 1.00 62.14 O ATOM 51 CB ASP A 6 -9.782 -1.385 -10.446 1.00 50.54 C ATOM 52 CG ASP A 6 -11.155 -0.879 -10.050 1.00 51.42 C ATOM 53 OD1 ASP A 6 -12.156 -1.381 -10.604 1.00 24.55 O ATOM 54 OD2 ASP A 6 -11.229 0.020 -9.186 1.00 73.41 O ATOM 0 H ASP A 6 -7.725 -1.541 -8.272 1.00 1.24 H new ATOM 0 HA ASP A 6 -10.027 -3.079 -9.149 1.00 73.32 H new ATOM 0 HB2 ASP A 6 -9.095 -0.542 -10.520 1.00 50.54 H new ATOM 0 HB3 ASP A 6 -9.837 -1.839 -11.435 1.00 50.54 H new ATOM 59 N GLY A 7 -8.051 -4.507 -9.751 1.00 54.22 N ATOM 60 CA GLY A 7 -7.040 -5.380 -10.317 1.00 21.33 C ATOM 61 C GLY A 7 -5.819 -5.506 -9.427 1.00 40.42 C ATOM 62 O GLY A 7 -4.685 -5.446 -9.904 1.00 72.51 O ATOM 0 H GLY A 7 -8.673 -4.953 -9.077 1.00 54.22 H new ATOM 0 HA2 GLY A 7 -7.469 -6.368 -10.482 1.00 21.33 H new ATOM 0 HA3 GLY A 7 -6.738 -4.997 -11.292 1.00 21.33 H new ATOM 66 N CYS A 8 -6.049 -5.678 -8.130 1.00 13.42 N ATOM 67 CA CYS A 8 -4.960 -5.809 -7.170 1.00 62.41 C ATOM 68 C CYS A 8 -4.995 -7.176 -6.492 1.00 3.13 C ATOM 69 O CYS A 8 -6.029 -7.843 -6.469 1.00 43.23 O ATOM 70 CB CYS A 8 -5.043 -4.703 -6.117 1.00 53.30 C ATOM 71 SG CYS A 8 -6.697 -4.501 -5.380 1.00 50.32 S ATOM 0 H CYS A 8 -6.981 -5.730 -7.719 1.00 13.42 H new ATOM 0 HA CYS A 8 -4.019 -5.715 -7.711 1.00 62.41 H new ATOM 0 HB2 CYS A 8 -4.327 -4.917 -5.323 1.00 53.30 H new ATOM 0 HB3 CYS A 8 -4.742 -3.759 -6.572 1.00 53.30 H new ATOM 0 HG CYS A 8 -6.840 -5.340 -4.397 1.00 50.32 H new ATOM 76 N ALA A 9 -3.857 -7.585 -5.940 1.00 33.53 N ATOM 77 CA ALA A 9 -3.758 -8.870 -5.259 1.00 20.42 C ATOM 78 C ALA A 9 -4.333 -8.790 -3.849 1.00 25.34 C ATOM 79 O ALA A 9 -4.458 -7.706 -3.279 1.00 32.35 O ATOM 80 CB ALA A 9 -2.309 -9.334 -5.215 1.00 54.11 C ATOM 0 H ALA A 9 -2.992 -7.045 -5.951 1.00 33.53 H new ATOM 0 HA ALA A 9 -4.344 -9.597 -5.821 1.00 20.42 H new ATOM 0 HB1 ALA A 9 -2.250 -10.295 -4.704 1.00 54.11 H new ATOM 0 HB2 ALA A 9 -1.930 -9.440 -6.231 1.00 54.11 H new ATOM 0 HB3 ALA A 9 -1.708 -8.600 -4.678 1.00 54.11 H new ATOM 86 N LYS A 10 -4.681 -9.945 -3.290 1.00 50.43 N ATOM 87 CA LYS A 10 -5.242 -10.006 -1.946 1.00 32.30 C ATOM 88 C LYS A 10 -4.266 -10.669 -0.979 1.00 34.21 C ATOM 89 O LYS A 10 -3.444 -11.500 -1.366 1.00 42.32 O ATOM 90 CB LYS A 10 -6.566 -10.775 -1.958 1.00 43.43 C ATOM 91 CG LYS A 10 -6.522 -12.047 -2.786 1.00 75.24 C ATOM 92 CD LYS A 10 -7.278 -11.887 -4.095 1.00 34.13 C ATOM 93 CE LYS A 10 -7.396 -13.210 -4.836 1.00 42.01 C ATOM 94 NZ LYS A 10 -8.354 -14.136 -4.171 1.00 0.42 N ATOM 0 H LYS A 10 -4.584 -10.851 -3.748 1.00 50.43 H new ATOM 0 HA LYS A 10 -5.424 -8.986 -1.609 1.00 32.30 H new ATOM 0 HB2 LYS A 10 -6.839 -11.027 -0.933 1.00 43.43 H new ATOM 0 HB3 LYS A 10 -7.350 -10.125 -2.346 1.00 43.43 H new ATOM 0 HG2 LYS A 10 -5.485 -12.311 -2.994 1.00 75.24 H new ATOM 0 HG3 LYS A 10 -6.952 -12.869 -2.214 1.00 75.24 H new ATOM 0 HD2 LYS A 10 -8.274 -11.491 -3.895 1.00 34.13 H new ATOM 0 HD3 LYS A 10 -6.766 -11.160 -4.726 1.00 34.13 H new ATOM 0 HE2 LYS A 10 -7.721 -13.025 -5.860 1.00 42.01 H new ATOM 0 HE3 LYS A 10 -6.415 -13.682 -4.894 1.00 42.01 H new ATOM 0 HZ1 LYS A 10 -8.535 -14.952 -4.790 1.00 0.42 H new ATOM 0 HZ2 LYS A 10 -7.950 -14.467 -3.272 1.00 0.42 H new ATOM 0 HZ3 LYS A 10 -9.247 -13.637 -3.986 1.00 0.42 H new HETATM 108 N DBB A 11 -4.359 -10.302 0.285 1.00 64.44 N HETATM 109 CA DBB A 11 -3.459 -10.888 1.266 1.00 52.30 C HETATM 110 C DBB A 11 -2.045 -10.280 1.246 1.00 32.02 C HETATM 111 O DBB A 11 -1.902 -9.140 0.802 1.00 33.41 O HETATM 112 CB DBB A 11 -4.112 -10.763 2.657 1.00 35.23 C HETATM 113 CG DBB A 11 -3.306 -11.557 3.672 1.00 35.22 C HETATM 0 HG3 DBB A 11 -3.281 -12.606 3.377 1.00 35.22 H new HETATM 0 HG2 DBB A 11 -2.289 -11.168 3.714 1.00 35.22 H new HETATM 0 HG1 DBB A 11 -3.769 -11.467 4.655 1.00 35.22 H new HETATM 0 HB3 DBB A 11 -4.160 -9.716 2.955 1.00 35.23 H new HETATM 0 HB2 DBB A 11 -5.137 -11.132 2.623 1.00 35.23 H new HETATM 0 HA DBB A 11 -3.311 -11.937 1.010 1.00 52.30 H new ATOM 120 N CYS A 12 -1.042 -10.989 1.754 1.00 75.04 N ATOM 121 CA CYS A 12 0.314 -10.458 1.820 1.00 15.21 C ATOM 122 C CYS A 12 0.880 -10.236 0.421 1.00 62.34 C ATOM 123 O CYS A 12 1.497 -11.130 -0.159 1.00 54.21 O ATOM 124 CB CYS A 12 1.219 -11.410 2.604 1.00 11.11 C ATOM 125 SG CYS A 12 2.766 -10.649 3.192 1.00 64.34 S ATOM 0 H CYS A 12 -1.143 -11.933 2.126 1.00 75.04 H new ATOM 0 HA CYS A 12 0.277 -9.497 2.334 1.00 15.21 H new ATOM 0 HB2 CYS A 12 0.667 -11.795 3.461 1.00 11.11 H new ATOM 0 HB3 CYS A 12 1.464 -12.264 1.973 1.00 11.11 H new ATOM 0 HG CYS A 12 2.561 -9.391 3.448 1.00 64.34 H new ATOM 130 N ALA A 13 0.667 -9.039 -0.116 1.00 34.24 N ATOM 131 CA ALA A 13 1.158 -8.699 -1.445 1.00 75.12 C ATOM 132 C ALA A 13 0.786 -7.268 -1.818 1.00 72.02 C ATOM 133 O ALA A 13 1.553 -6.597 -2.508 1.00 24.45 O ATOM 134 CB ALA A 13 0.609 -9.675 -2.476 1.00 11.31 C ATOM 0 H ALA A 13 0.157 -8.288 0.350 1.00 34.24 H new ATOM 0 HA ALA A 13 2.245 -8.773 -1.434 1.00 75.12 H new ATOM 0 HB1 ALA A 13 0.984 -9.409 -3.464 1.00 11.31 H new ATOM 0 HB2 ALA A 13 0.929 -10.686 -2.226 1.00 11.31 H new ATOM 0 HB3 ALA A 13 -0.480 -9.629 -2.477 1.00 11.31 H new ATOM 140 N ALA A 14 -0.372 -6.829 -1.363 1.00 74.00 N ATOM 141 CA ALA A 14 -0.874 -5.492 -1.622 1.00 51.41 C ATOM 142 C ALA A 14 -2.060 -5.216 -0.595 1.00 15.44 C ATOM 143 O ALA A 14 -1.933 -4.390 0.309 1.00 11.23 O ATOM 144 CB ALA A 14 -1.387 -5.309 -3.002 1.00 54.14 C ATOM 0 H ALA A 14 -0.999 -7.398 -0.795 1.00 74.00 H new ATOM 0 HA ALA A 14 -0.044 -4.796 -1.503 1.00 51.41 H new ATOM 0 HB1 ALA A 14 -1.746 -4.287 -3.124 1.00 54.14 H new ATOM 0 HB2 ALA A 14 -0.586 -5.500 -3.716 1.00 54.14 H new ATOM 0 HB3 ALA A 14 -2.207 -6.005 -3.181 1.00 54.14 H new ATOM 149 N SER A 15 -3.178 -5.908 -0.790 1.00 71.01 N ATOM 150 CA SER A 15 -4.347 -5.730 0.064 1.00 63.23 C ATOM 151 C SER A 15 -3.961 -5.818 1.537 1.00 34.33 C ATOM 152 O SER A 15 -4.466 -5.064 2.369 1.00 11.14 O ATOM 153 CB SER A 15 -5.407 -6.784 -0.262 1.00 14.43 C ATOM 154 OG SER A 15 -6.576 -6.588 0.516 1.00 24.34 O ATOM 0 H SER A 15 -3.299 -6.597 -1.532 1.00 71.01 H new ATOM 0 HA SER A 15 -4.760 -4.739 -0.127 1.00 63.23 H new ATOM 0 HB2 SER A 15 -5.659 -6.736 -1.321 1.00 14.43 H new ATOM 0 HB3 SER A 15 -5.004 -7.780 -0.075 1.00 14.43 H new ATOM 0 HG SER A 15 -7.239 -7.273 0.288 1.00 24.34 H new ATOM 160 N CYS A 16 -3.063 -6.745 1.853 1.00 72.30 N ATOM 161 CA CYS A 16 -2.609 -6.935 3.225 1.00 2.42 C ATOM 162 C CYS A 16 -1.093 -6.789 3.321 1.00 22.31 C ATOM 163 O CYS A 16 -0.390 -6.835 2.312 1.00 4.52 O ATOM 164 CB CYS A 16 -3.034 -8.311 3.740 1.00 62.30 C ATOM 165 SG CYS A 16 -4.731 -8.786 3.279 1.00 11.02 S ATOM 0 H CYS A 16 -2.635 -7.377 1.176 1.00 72.30 H new ATOM 0 HA CYS A 16 -3.071 -6.165 3.844 1.00 2.42 H new ATOM 0 HB2 CYS A 16 -2.342 -9.060 3.356 1.00 62.30 H new ATOM 0 HB3 CYS A 16 -2.947 -8.323 4.826 1.00 62.30 H new ATOM 0 HG CYS A 16 -5.250 -9.513 4.223 1.00 11.02 H new ATOM 170 N ALA A 17 -0.597 -6.615 4.542 1.00 43.24 N ATOM 171 CA ALA A 17 0.835 -6.465 4.770 1.00 21.21 C ATOM 172 C ALA A 17 1.456 -7.776 5.241 1.00 72.10 C ATOM 173 O ALA A 17 2.678 -7.872 5.341 1.00 64.14 O ATOM 174 CB ALA A 17 1.095 -5.361 5.785 1.00 62.54 C ATOM 0 H ALA A 17 -1.166 -6.574 5.388 1.00 43.24 H new ATOM 0 HA ALA A 17 1.302 -6.191 3.824 1.00 21.21 H new ATOM 0 HB1 ALA A 17 2.168 -5.260 5.946 1.00 62.54 H new ATOM 0 HB2 ALA A 17 0.694 -4.420 5.409 1.00 62.54 H new ATOM 0 HB3 ALA A 17 0.609 -5.612 6.728 1.00 62.54 H new ATOM 180 N ALA A 18 0.613 -8.753 5.520 1.00 4.33 N ATOM 181 CA ALA A 18 1.038 -10.064 5.976 1.00 61.00 C ATOM 182 C ALA A 18 1.481 -9.923 7.500 1.00 24.21 C ATOM 183 O ALA A 18 0.844 -10.476 8.396 1.00 20.14 O ATOM 184 CB ALA A 18 2.173 -10.622 5.200 1.00 41.25 C ATOM 0 H ALA A 18 -0.399 -8.657 5.435 1.00 4.33 H new ATOM 0 HA ALA A 18 0.202 -10.750 5.843 1.00 61.00 H new ATOM 0 HB1 ALA A 18 2.437 -11.603 5.596 1.00 41.25 H new ATOM 0 HB2 ALA A 18 1.885 -10.719 4.153 1.00 41.25 H new ATOM 0 HB3 ALA A 18 3.031 -9.955 5.280 1.00 41.25 H new ATOM 189 N SER A 19 2.574 -9.201 7.728 1.00 32.24 N ATOM 190 CA SER A 19 3.100 -9.016 9.076 1.00 61.33 C ATOM 191 C SER A 19 2.322 -7.935 9.819 1.00 32.14 C ATOM 192 O SER A 19 2.900 -6.965 10.308 1.00 74.44 O ATOM 193 CB SER A 19 4.583 -8.646 9.020 1.00 5.22 C ATOM 194 OG SER A 19 4.766 -7.352 8.472 1.00 12.34 O ATOM 0 H SER A 19 3.112 -8.735 6.997 1.00 32.24 H new ATOM 0 HA SER A 19 2.987 -9.956 9.616 1.00 61.33 H new ATOM 0 HB2 SER A 19 5.008 -8.683 10.023 1.00 5.22 H new ATOM 0 HB3 SER A 19 5.121 -9.378 8.418 1.00 5.22 H new ATOM 0 HG SER A 19 4.357 -6.686 9.063 1.00 12.34 H new TER 200 SER A 19