USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=9 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 15 SER OG : rot 155:sc= -0.763 USER MOD Set 1.2: A 16 CYS SG : rot -148:sc= -17.4! USER MOD Set 2.1: A 2 CYS SG : rot 154:sc= -24.5! USER MOD Set 2.2: A 8 CYS SG : rot 39:sc= -17.5! USER MOD Single : A 1 ALA N :NH3+ -120:sc= 0.121 (180deg=0) USER MOD Single : A 6 IAS OXT : rot -12:sc= 0.177 USER MOD Single : A 10 LYS NZ :NH3+ -152:sc= -0.163 (180deg=-0.807) USER MOD Single : A 12 CYS SG : rot -63:sc= -19.9! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.412 2.493 -0.736 1.00 51.13 N ATOM 2 CA ALA A 1 2.979 1.101 -0.726 1.00 41.32 C ATOM 3 C ALA A 1 3.989 0.207 -1.438 1.00 11.15 C ATOM 4 O ALA A 1 5.002 0.683 -1.952 1.00 15.35 O ATOM 5 CB ALA A 1 1.608 0.970 -1.373 1.00 11.35 C ATOM 0 H1 ALA A 1 3.520 2.830 0.242 1.00 51.13 H new ATOM 0 H2 ALA A 1 4.323 2.570 -1.232 1.00 51.13 H new ATOM 0 H3 ALA A 1 2.702 3.074 -1.226 1.00 51.13 H new ATOM 0 HA ALA A 1 2.912 0.775 0.312 1.00 41.32 H new ATOM 0 HB1 ALA A 1 1.297 -0.075 -1.359 1.00 11.35 H new ATOM 0 HB2 ALA A 1 0.886 1.571 -0.820 1.00 11.35 H new ATOM 0 HB3 ALA A 1 1.657 1.320 -2.404 1.00 11.35 H new ATOM 11 N CYS A 2 3.708 -1.091 -1.463 1.00 74.31 N ATOM 12 CA CYS A 2 4.592 -2.053 -2.110 1.00 75.23 C ATOM 13 C CYS A 2 4.663 -1.801 -3.614 1.00 15.04 C ATOM 14 O CYS A 2 3.806 -1.125 -4.182 1.00 34.35 O ATOM 15 CB CYS A 2 4.109 -3.480 -1.844 1.00 21.53 C ATOM 16 SG CYS A 2 5.453 -4.687 -1.606 1.00 72.32 S ATOM 0 H CYS A 2 2.874 -1.501 -1.042 1.00 74.31 H new ATOM 0 HA CYS A 2 5.591 -1.930 -1.691 1.00 75.23 H new ATOM 0 HB2 CYS A 2 3.475 -3.478 -0.957 1.00 21.53 H new ATOM 0 HB3 CYS A 2 3.488 -3.804 -2.679 1.00 21.53 H new ATOM 0 HG CYS A 2 5.026 -5.673 -0.874 1.00 72.32 H new ATOM 21 N GLY A 3 5.691 -2.350 -4.252 1.00 44.14 N ATOM 22 CA GLY A 3 5.856 -2.174 -5.683 1.00 53.55 C ATOM 23 C GLY A 3 7.068 -2.907 -6.223 1.00 12.13 C ATOM 24 O GLY A 3 7.971 -2.306 -6.805 1.00 63.21 O ATOM 0 H GLY A 3 6.413 -2.914 -3.804 1.00 44.14 H new ATOM 0 HA2 GLY A 3 4.962 -2.530 -6.195 1.00 53.55 H new ATOM 0 HA3 GLY A 3 5.949 -1.111 -5.907 1.00 53.55 H new HETATM 28 N DBB A 4 7.096 -4.211 -6.031 1.00 23.42 N HETATM 29 CA DBB A 4 8.232 -4.980 -6.514 1.00 71.25 C HETATM 30 C DBB A 4 9.590 -4.456 -6.014 1.00 54.21 C HETATM 31 O DBB A 4 10.441 -4.145 -6.846 1.00 52.02 O HETATM 32 CB DBB A 4 8.016 -6.458 -6.130 1.00 0.11 C HETATM 33 CG DBB A 4 9.068 -7.320 -6.808 1.00 22.43 C HETATM 0 HG3 DBB A 4 8.986 -7.211 -7.889 1.00 22.43 H new HETATM 0 HG2 DBB A 4 10.060 -7.004 -6.486 1.00 22.43 H new HETATM 0 HG1 DBB A 4 8.914 -8.364 -6.535 1.00 22.43 H new HETATM 0 HB3 DBB A 4 8.077 -6.576 -5.048 1.00 0.11 H new HETATM 0 HB2 DBB A 4 7.019 -6.780 -6.430 1.00 0.11 H new HETATM 0 HA DBB A 4 8.278 -4.873 -7.598 1.00 71.25 H new ATOM 40 N GLY A 5 9.772 -4.313 -4.705 1.00 0.12 N ATOM 41 CA GLY A 5 11.013 -3.771 -4.184 1.00 1.45 C ATOM 42 C GLY A 5 12.233 -4.477 -4.740 1.00 44.55 C ATOM 43 O GLY A 5 12.800 -4.135 -5.775 1.00 20.23 O ATOM 0 H GLY A 5 9.082 -4.563 -3.996 1.00 0.12 H new ATOM 0 HA2 GLY A 5 11.071 -2.709 -4.424 1.00 1.45 H new ATOM 0 HA3 GLY A 5 11.014 -3.853 -3.097 1.00 1.45 H new HETATM 47 N IAS A 6 12.690 -5.525 -4.036 1.00 35.03 N HETATM 48 CA IAS A 6 13.790 -6.329 -4.541 1.00 35.33 C HETATM 49 C IAS A 6 13.342 -7.482 -5.422 1.00 4.51 C HETATM 50 O IAS A 6 13.362 -8.640 -5.093 1.00 70.31 O HETATM 51 CB IAS A 6 14.735 -6.828 -3.433 1.00 65.42 C HETATM 52 CG IAS A 6 14.020 -7.580 -2.319 1.00 12.03 C HETATM 53 OD1 IAS A 6 14.049 -8.808 -2.246 1.00 42.31 O HETATM 54 OXT IAS A 6 13.044 -7.070 -6.664 1.00 13.14 O HETATM 0 HXT IAS A 6 13.000 -6.091 -6.682 1.00 13.14 H new HETATM 0 HB3 IAS A 6 15.489 -7.480 -3.875 1.00 65.42 H new HETATM 0 HB2 IAS A 6 15.262 -5.976 -3.005 1.00 65.42 H new HETATM 0 HA IAS A 6 14.357 -5.643 -5.171 1.00 35.33 H new ATOM 60 N GLY A 7 13.364 -6.819 -1.447 1.00 25.42 N ATOM 61 CA GLY A 7 12.636 -7.416 -0.343 1.00 10.04 C ATOM 62 C GLY A 7 11.143 -7.472 -0.596 1.00 74.33 C ATOM 63 O GLY A 7 10.342 -7.258 0.314 1.00 30.15 O ATOM 0 HA2 GLY A 7 13.010 -8.425 -0.169 1.00 10.04 H new ATOM 0 HA3 GLY A 7 12.826 -6.844 0.565 1.00 10.04 H new ATOM 67 N CYS A 8 10.765 -7.760 -1.838 1.00 4.25 N ATOM 68 CA CYS A 8 9.358 -7.842 -2.210 1.00 43.31 C ATOM 69 C CYS A 8 8.824 -9.257 -2.011 1.00 22.14 C ATOM 70 O CYS A 8 9.477 -10.235 -2.373 1.00 44.13 O ATOM 71 CB CYS A 8 9.169 -7.414 -3.667 1.00 22.11 C ATOM 72 SG CYS A 8 7.490 -6.826 -4.057 1.00 73.12 S ATOM 0 H CYS A 8 11.414 -7.940 -2.604 1.00 4.25 H new ATOM 0 HA CYS A 8 8.797 -7.167 -1.564 1.00 43.31 H new ATOM 0 HB2 CYS A 8 9.882 -6.623 -3.897 1.00 22.11 H new ATOM 0 HB3 CYS A 8 9.407 -8.257 -4.316 1.00 22.11 H new ATOM 0 HG CYS A 8 7.031 -6.130 -3.059 1.00 73.12 H new ATOM 77 N ALA A 9 7.632 -9.358 -1.431 1.00 42.44 N ATOM 78 CA ALA A 9 7.009 -10.652 -1.186 1.00 21.24 C ATOM 79 C ALA A 9 6.144 -11.078 -2.367 1.00 32.11 C ATOM 80 O ALA A 9 6.044 -10.365 -3.366 1.00 33.23 O ATOM 81 CB ALA A 9 6.179 -10.605 0.089 1.00 64.01 C ATOM 0 H ALA A 9 7.079 -8.558 -1.122 1.00 42.44 H new ATOM 0 HA ALA A 9 7.801 -11.391 -1.065 1.00 21.24 H new ATOM 0 HB1 ALA A 9 5.719 -11.578 0.260 1.00 64.01 H new ATOM 0 HB2 ALA A 9 6.822 -10.354 0.933 1.00 64.01 H new ATOM 0 HB3 ALA A 9 5.401 -9.849 -0.011 1.00 64.01 H new ATOM 87 N LYS A 10 5.520 -12.245 -2.247 1.00 22.20 N ATOM 88 CA LYS A 10 4.662 -12.767 -3.304 1.00 43.03 C ATOM 89 C LYS A 10 3.211 -12.840 -2.841 1.00 31.31 C ATOM 90 O LYS A 10 2.903 -12.652 -1.664 1.00 0.15 O ATOM 91 CB LYS A 10 5.141 -14.154 -3.739 1.00 74.13 C ATOM 92 CG LYS A 10 4.881 -14.455 -5.205 1.00 52.02 C ATOM 93 CD LYS A 10 5.767 -15.582 -5.709 1.00 31.03 C ATOM 94 CE LYS A 10 7.139 -15.071 -6.121 1.00 53.30 C ATOM 95 NZ LYS A 10 7.052 -14.084 -7.233 1.00 13.54 N ATOM 0 H LYS A 10 5.593 -12.848 -1.427 1.00 22.20 H new ATOM 0 HA LYS A 10 4.719 -12.087 -4.154 1.00 43.03 H new ATOM 0 HB2 LYS A 10 6.210 -14.238 -3.544 1.00 74.13 H new ATOM 0 HB3 LYS A 10 4.645 -14.909 -3.128 1.00 74.13 H new ATOM 0 HG2 LYS A 10 3.834 -14.725 -5.342 1.00 52.02 H new ATOM 0 HG3 LYS A 10 5.059 -13.558 -5.799 1.00 52.02 H new ATOM 0 HD2 LYS A 10 5.877 -16.336 -4.929 1.00 31.03 H new ATOM 0 HD3 LYS A 10 5.289 -16.070 -6.559 1.00 31.03 H new ATOM 0 HE2 LYS A 10 7.627 -14.609 -5.263 1.00 53.30 H new ATOM 0 HE3 LYS A 10 7.762 -15.911 -6.429 1.00 53.30 H new ATOM 0 HZ1 LYS A 10 7.929 -14.113 -7.792 1.00 13.54 H new ATOM 0 HZ2 LYS A 10 6.244 -14.320 -7.844 1.00 13.54 H new ATOM 0 HZ3 LYS A 10 6.922 -13.130 -6.841 1.00 13.54 H new HETATM 109 N DBB A 11 2.316 -13.116 -3.769 1.00 70.44 N HETATM 110 CA DBB A 11 0.911 -13.199 -3.405 1.00 74.33 C HETATM 111 C DBB A 11 0.345 -11.889 -2.829 1.00 74.10 C HETATM 112 O DBB A 11 0.744 -10.822 -3.296 1.00 2.24 O HETATM 113 CB DBB A 11 0.116 -13.667 -4.641 1.00 62.15 C HETATM 114 CG DBB A 11 -1.317 -13.976 -4.240 1.00 63.30 C HETATM 0 HG3 DBB A 11 -1.322 -14.764 -3.487 1.00 63.30 H new HETATM 0 HG2 DBB A 11 -1.781 -13.079 -3.830 1.00 63.30 H new HETATM 0 HG1 DBB A 11 -1.877 -14.306 -5.115 1.00 63.30 H new HETATM 0 HB3 DBB A 11 0.130 -12.894 -5.409 1.00 62.15 H new HETATM 0 HB2 DBB A 11 0.583 -14.553 -5.072 1.00 62.15 H new HETATM 0 HA DBB A 11 0.812 -13.922 -2.595 1.00 74.33 H new ATOM 121 N CYS A 12 -0.588 -11.961 -1.885 1.00 72.35 N ATOM 122 CA CYS A 12 -1.211 -10.765 -1.332 1.00 5.04 C ATOM 123 C CYS A 12 -0.280 -10.080 -0.334 1.00 75.03 C ATOM 124 O CYS A 12 -0.627 -9.903 0.833 1.00 31.51 O ATOM 125 CB CYS A 12 -2.533 -11.122 -0.650 1.00 52.42 C ATOM 126 SG CYS A 12 -3.558 -12.300 -1.587 1.00 72.44 S ATOM 0 H CYS A 12 -0.929 -12.836 -1.487 1.00 72.35 H new ATOM 0 HA CYS A 12 -1.408 -10.075 -2.153 1.00 5.04 H new ATOM 0 HB2 CYS A 12 -2.321 -11.543 0.333 1.00 52.42 H new ATOM 0 HB3 CYS A 12 -3.105 -10.208 -0.488 1.00 52.42 H new ATOM 0 HG CYS A 12 -3.906 -11.767 -2.720 1.00 72.44 H new ATOM 131 N ALA A 13 0.902 -9.696 -0.804 1.00 21.41 N ATOM 132 CA ALA A 13 1.881 -9.029 0.045 1.00 2.01 C ATOM 133 C ALA A 13 2.370 -7.734 -0.594 1.00 53.41 C ATOM 134 O ALA A 13 2.619 -6.759 0.114 1.00 3.03 O ATOM 135 CB ALA A 13 3.054 -9.956 0.327 1.00 43.10 C ATOM 0 H ALA A 13 1.205 -9.835 -1.768 1.00 21.41 H new ATOM 0 HA ALA A 13 1.396 -8.778 0.988 1.00 2.01 H new ATOM 0 HB1 ALA A 13 3.777 -9.445 0.962 1.00 43.10 H new ATOM 0 HB2 ALA A 13 2.696 -10.852 0.834 1.00 43.10 H new ATOM 0 HB3 ALA A 13 3.530 -10.236 -0.613 1.00 43.10 H new ATOM 141 N ALA A 14 2.497 -7.744 -1.907 1.00 45.45 N ATOM 142 CA ALA A 14 2.946 -6.594 -2.672 1.00 61.13 C ATOM 143 C ALA A 14 2.716 -6.923 -4.214 1.00 61.15 C ATOM 144 O ALA A 14 2.163 -6.112 -4.957 1.00 35.20 O ATOM 145 CB ALA A 14 4.378 -6.267 -2.464 1.00 4.53 C ATOM 0 H ALA A 14 2.289 -8.561 -2.481 1.00 45.45 H new ATOM 0 HA ALA A 14 2.376 -5.727 -2.337 1.00 61.13 H new ATOM 0 HB1 ALA A 14 4.644 -5.398 -3.066 1.00 4.53 H new ATOM 0 HB2 ALA A 14 4.551 -6.046 -1.411 1.00 4.53 H new ATOM 0 HB3 ALA A 14 4.992 -7.117 -2.762 1.00 4.53 H new ATOM 150 N SER A 15 3.172 -8.098 -4.637 1.00 52.14 N ATOM 151 CA SER A 15 3.048 -8.509 -6.031 1.00 31.21 C ATOM 152 C SER A 15 1.581 -8.627 -6.434 1.00 42.12 C ATOM 153 O SER A 15 1.092 -7.867 -7.271 1.00 22.02 O ATOM 154 CB SER A 15 3.759 -9.845 -6.256 1.00 1.13 C ATOM 155 OG SER A 15 3.261 -10.842 -5.380 1.00 53.34 O ATOM 0 H SER A 15 3.630 -8.782 -4.035 1.00 52.14 H new ATOM 0 HA SER A 15 3.518 -7.746 -6.652 1.00 31.21 H new ATOM 0 HB2 SER A 15 3.623 -10.164 -7.289 1.00 1.13 H new ATOM 0 HB3 SER A 15 4.831 -9.721 -6.099 1.00 1.13 H new ATOM 0 HG SER A 15 3.406 -11.727 -5.775 1.00 53.34 H new ATOM 161 N CYS A 16 0.884 -9.585 -5.833 1.00 70.21 N ATOM 162 CA CYS A 16 -0.527 -9.805 -6.128 1.00 43.12 C ATOM 163 C CYS A 16 -1.408 -8.886 -5.286 1.00 61.54 C ATOM 164 O CYS A 16 -0.979 -8.373 -4.254 1.00 21.25 O ATOM 165 CB CYS A 16 -0.902 -11.266 -5.871 1.00 45.20 C ATOM 166 SG CYS A 16 0.353 -12.464 -6.428 1.00 34.25 S ATOM 0 H CYS A 16 1.273 -10.222 -5.138 1.00 70.21 H new ATOM 0 HA CYS A 16 -0.693 -9.575 -7.180 1.00 43.12 H new ATOM 0 HB2 CYS A 16 -1.072 -11.404 -4.803 1.00 45.20 H new ATOM 0 HB3 CYS A 16 -1.844 -11.482 -6.375 1.00 45.20 H new ATOM 0 HG CYS A 16 -0.232 -13.561 -6.808 1.00 34.25 H new ATOM 171 N ALA A 17 -2.642 -8.685 -5.736 1.00 52.30 N ATOM 172 CA ALA A 17 -3.585 -7.831 -5.024 1.00 4.22 C ATOM 173 C ALA A 17 -4.790 -8.629 -4.538 1.00 42.11 C ATOM 174 O ALA A 17 -5.821 -8.648 -5.209 1.00 63.05 O ATOM 175 CB ALA A 17 -4.034 -6.683 -5.915 1.00 50.52 C ATOM 0 H ALA A 17 -3.012 -9.102 -6.590 1.00 52.30 H new ATOM 0 HA ALA A 17 -3.078 -7.421 -4.151 1.00 4.22 H new ATOM 0 HB1 ALA A 17 -4.738 -6.054 -5.370 1.00 50.52 H new ATOM 0 HB2 ALA A 17 -3.168 -6.090 -6.208 1.00 50.52 H new ATOM 0 HB3 ALA A 17 -4.519 -7.082 -6.806 1.00 50.52 H new ATOM 181 N ALA A 18 -4.643 -9.268 -3.393 1.00 3.31 N ATOM 182 CA ALA A 18 -5.692 -10.068 -2.788 1.00 23.43 C ATOM 183 C ALA A 18 -6.727 -9.068 -2.104 1.00 44.21 C ATOM 184 O ALA A 18 -7.940 -9.237 -2.223 1.00 11.22 O ATOM 185 CB ALA A 18 -5.195 -11.016 -1.759 1.00 43.41 C ATOM 0 H ALA A 18 -3.780 -9.246 -2.849 1.00 3.31 H new ATOM 0 HA ALA A 18 -6.147 -10.670 -3.574 1.00 23.43 H new ATOM 0 HB1 ALA A 18 -6.033 -11.581 -1.350 1.00 43.41 H new ATOM 0 HB2 ALA A 18 -4.481 -11.704 -2.212 1.00 43.41 H new ATOM 0 HB3 ALA A 18 -4.706 -10.461 -0.959 1.00 43.41 H new ATOM 190 N SER A 19 -6.200 -8.074 -1.396 1.00 51.42 N ATOM 191 CA SER A 19 -7.038 -7.104 -0.699 1.00 64.43 C ATOM 192 C SER A 19 -6.473 -5.695 -0.845 1.00 11.40 C ATOM 193 O SER A 19 -5.298 -5.455 -0.572 1.00 51.30 O ATOM 194 CB SER A 19 -7.152 -7.470 0.782 1.00 54.51 C ATOM 195 OG SER A 19 -8.129 -8.476 0.985 1.00 62.32 O ATOM 0 H SER A 19 -5.197 -7.919 -1.290 1.00 51.42 H new ATOM 0 HA SER A 19 -8.030 -7.127 -1.149 1.00 64.43 H new ATOM 0 HB2 SER A 19 -6.186 -7.817 1.149 1.00 54.51 H new ATOM 0 HB3 SER A 19 -7.413 -6.583 1.360 1.00 54.51 H new ATOM 0 HG SER A 19 -8.181 -8.693 1.939 1.00 62.32 H new TER 201 SER A 19