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 15 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 16 CYS SG : rot -159:sc= -17.7! USER MOD Set 2.1: A 2 CYS SG : rot 98:sc= -23.9! USER MOD Set 2.2: A 8 CYS SG : rot -44:sc= -18.1! USER MOD Single : A 1 ALA N :NH3+ -105:sc= 0.0891 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 155:sc= -0.0818 (180deg=-0.456) USER MOD Single : A 12 CYS SG : rot -60:sc= -20.5! USER MOD Single : A 19 SER OG : rot 180:sc= 0.0267 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.119 0.543 -5.025 1.00 33.32 N ATOM 2 CA ALA A 1 2.102 -0.030 -4.151 1.00 24.02 C ATOM 3 C ALA A 1 0.872 -0.455 -4.945 1.00 32.13 C ATOM 4 O ALA A 1 0.704 -0.071 -6.102 1.00 51.44 O ATOM 5 CB ALA A 1 1.716 0.966 -3.067 1.00 71.14 C ATOM 0 H1 ALA A 1 3.890 -0.143 -5.157 1.00 33.32 H new ATOM 0 H2 ALA A 1 2.696 0.771 -5.947 1.00 33.32 H new ATOM 0 H3 ALA A 1 3.498 1.411 -4.595 1.00 33.32 H new ATOM 0 HA ALA A 1 2.522 -0.919 -3.679 1.00 24.02 H new ATOM 0 HB1 ALA A 1 0.956 0.525 -2.422 1.00 71.14 H new ATOM 0 HB2 ALA A 1 2.595 1.217 -2.473 1.00 71.14 H new ATOM 0 HB3 ALA A 1 1.320 1.871 -3.528 1.00 71.14 H new ATOM 11 N CYS A 2 0.014 -1.251 -4.316 1.00 34.03 N ATOM 12 CA CYS A 2 -1.202 -1.730 -4.963 1.00 44.13 C ATOM 13 C CYS A 2 -2.205 -0.594 -5.145 1.00 64.35 C ATOM 14 O CYS A 2 -2.428 0.202 -4.235 1.00 55.42 O ATOM 15 CB CYS A 2 -1.833 -2.856 -4.141 1.00 42.55 C ATOM 16 SG CYS A 2 -1.885 -4.462 -4.998 1.00 71.33 S ATOM 0 H CYS A 2 0.138 -1.578 -3.358 1.00 34.03 H new ATOM 0 HA CYS A 2 -0.933 -2.115 -5.947 1.00 44.13 H new ATOM 0 HB2 CYS A 2 -1.275 -2.970 -3.212 1.00 42.55 H new ATOM 0 HB3 CYS A 2 -2.849 -2.568 -3.869 1.00 42.55 H new ATOM 0 HG CYS A 2 -0.881 -5.192 -4.612 1.00 71.33 H new ATOM 21 N GLY A 3 -2.806 -0.527 -6.329 1.00 71.55 N ATOM 22 CA GLY A 3 -3.778 0.513 -6.610 1.00 41.11 C ATOM 23 C GLY A 3 -5.070 0.323 -5.840 1.00 62.35 C ATOM 24 O GLY A 3 -5.942 1.192 -5.831 1.00 71.21 O ATOM 0 H GLY A 3 -2.637 -1.175 -7.099 1.00 71.55 H new ATOM 0 HA2 GLY A 3 -3.349 1.484 -6.360 1.00 41.11 H new ATOM 0 HA3 GLY A 3 -3.994 0.525 -7.678 1.00 41.11 H new HETATM 28 N DBB A 4 -5.202 -0.817 -5.191 1.00 21.53 N HETATM 29 CA DBB A 4 -6.418 -1.073 -4.436 1.00 74.22 C HETATM 30 C DBB A 4 -7.677 -1.185 -5.315 1.00 11.20 C HETATM 31 O DBB A 4 -8.764 -0.881 -4.824 1.00 65.22 O HETATM 32 CB DBB A 4 -6.204 -2.342 -3.586 1.00 42.20 C HETATM 33 CG DBB A 4 -7.367 -2.513 -2.623 1.00 72.30 C HETATM 0 HG3 DBB A 4 -7.427 -1.644 -1.967 1.00 72.30 H new HETATM 0 HG2 DBB A 4 -8.295 -2.607 -3.187 1.00 72.30 H new HETATM 0 HG1 DBB A 4 -7.214 -3.410 -2.023 1.00 72.30 H new HETATM 0 HB3 DBB A 4 -6.123 -3.216 -4.233 1.00 42.20 H new HETATM 0 HB2 DBB A 4 -5.268 -2.267 -3.032 1.00 42.20 H new HETATM 0 HA DBB A 4 -6.606 -0.214 -3.792 1.00 74.22 H new ATOM 40 N GLY A 5 -7.535 -1.558 -6.583 1.00 52.45 N ATOM 41 CA GLY A 5 -8.682 -1.625 -7.470 1.00 35.25 C ATOM 42 C GLY A 5 -8.427 -2.496 -8.684 1.00 4.41 C ATOM 43 O GLY A 5 -8.196 -3.698 -8.557 1.00 35.33 O ATOM 0 H GLY A 5 -6.646 -1.815 -7.012 1.00 52.45 H new ATOM 0 HA2 GLY A 5 -9.539 -2.014 -6.921 1.00 35.25 H new ATOM 0 HA3 GLY A 5 -8.943 -0.619 -7.797 1.00 35.25 H new ATOM 47 N ASP A 6 -8.468 -1.888 -9.864 1.00 54.05 N ATOM 48 CA ASP A 6 -8.240 -2.616 -11.107 1.00 43.44 C ATOM 49 C ASP A 6 -6.803 -3.124 -11.183 1.00 54.12 C ATOM 50 O ASP A 6 -5.919 -2.440 -11.696 1.00 65.21 O ATOM 51 CB ASP A 6 -8.541 -1.720 -12.310 1.00 73.43 C ATOM 52 CG ASP A 6 -7.841 -0.379 -12.223 1.00 41.34 C ATOM 53 OD1 ASP A 6 -8.301 0.482 -11.444 1.00 31.11 O ATOM 54 OD2 ASP A 6 -6.832 -0.189 -12.934 1.00 60.53 O ATOM 0 H ASP A 6 -8.657 -0.893 -9.986 1.00 54.05 H new ATOM 0 HA ASP A 6 -8.912 -3.474 -11.125 1.00 43.44 H new ATOM 0 HB2 ASP A 6 -8.233 -2.228 -13.224 1.00 73.43 H new ATOM 0 HB3 ASP A 6 -9.617 -1.561 -12.380 1.00 73.43 H new ATOM 59 N GLY A 7 -6.579 -4.329 -10.668 1.00 11.25 N ATOM 60 CA GLY A 7 -5.248 -4.908 -10.686 1.00 14.42 C ATOM 61 C GLY A 7 -4.744 -5.245 -9.297 1.00 1.02 C ATOM 62 O GLY A 7 -3.763 -5.974 -9.144 1.00 51.24 O ATOM 0 H GLY A 7 -7.295 -4.915 -10.239 1.00 11.25 H new ATOM 0 HA2 GLY A 7 -5.256 -5.812 -11.295 1.00 14.42 H new ATOM 0 HA3 GLY A 7 -4.558 -4.210 -11.160 1.00 14.42 H new ATOM 66 N CYS A 8 -5.414 -4.713 -8.280 1.00 40.12 N ATOM 67 CA CYS A 8 -5.027 -4.959 -6.896 1.00 74.32 C ATOM 68 C CYS A 8 -5.401 -6.376 -6.471 1.00 72.41 C ATOM 69 O CYS A 8 -6.456 -6.889 -6.844 1.00 21.33 O ATOM 70 CB CYS A 8 -5.697 -3.943 -5.969 1.00 34.40 C ATOM 71 SG CYS A 8 -5.437 -4.270 -4.196 1.00 34.51 S ATOM 0 H CYS A 8 -6.228 -4.108 -8.389 1.00 40.12 H new ATOM 0 HA CYS A 8 -3.945 -4.850 -6.822 1.00 74.32 H new ATOM 0 HB2 CYS A 8 -5.318 -2.948 -6.203 1.00 34.40 H new ATOM 0 HB3 CYS A 8 -6.768 -3.932 -6.172 1.00 34.40 H new ATOM 0 HG CYS A 8 -5.600 -5.538 -3.960 1.00 34.51 H new ATOM 76 N ALA A 9 -4.529 -7.003 -5.689 1.00 4.04 N ATOM 77 CA ALA A 9 -4.768 -8.359 -5.211 1.00 24.13 C ATOM 78 C ALA A 9 -5.148 -8.362 -3.734 1.00 4.21 C ATOM 79 O ALA A 9 -5.386 -7.309 -3.141 1.00 74.34 O ATOM 80 CB ALA A 9 -3.538 -9.225 -5.443 1.00 10.21 C ATOM 0 H ALA A 9 -3.650 -6.593 -5.373 1.00 4.04 H new ATOM 0 HA ALA A 9 -5.603 -8.774 -5.775 1.00 24.13 H new ATOM 0 HB1 ALA A 9 -3.731 -10.235 -5.081 1.00 10.21 H new ATOM 0 HB2 ALA A 9 -3.312 -9.258 -6.509 1.00 10.21 H new ATOM 0 HB3 ALA A 9 -2.689 -8.803 -4.905 1.00 10.21 H new ATOM 86 N LYS A 10 -5.203 -9.551 -3.144 1.00 62.22 N ATOM 87 CA LYS A 10 -5.553 -9.692 -1.736 1.00 35.00 C ATOM 88 C LYS A 10 -4.487 -10.484 -0.986 1.00 41.23 C ATOM 89 O LYS A 10 -3.734 -11.262 -1.573 1.00 52.23 O ATOM 90 CB LYS A 10 -6.911 -10.384 -1.594 1.00 12.41 C ATOM 91 CG LYS A 10 -6.956 -11.769 -2.214 1.00 60.24 C ATOM 92 CD LYS A 10 -6.661 -12.850 -1.188 1.00 11.24 C ATOM 93 CE LYS A 10 -7.939 -13.395 -0.570 1.00 35.31 C ATOM 94 NZ LYS A 10 -8.757 -14.148 -1.561 1.00 30.30 N ATOM 0 H LYS A 10 -5.009 -10.432 -3.620 1.00 62.22 H new ATOM 0 HA LYS A 10 -5.612 -8.694 -1.301 1.00 35.00 H new ATOM 0 HB2 LYS A 10 -7.161 -10.461 -0.536 1.00 12.41 H new ATOM 0 HB3 LYS A 10 -7.676 -9.762 -2.058 1.00 12.41 H new ATOM 0 HG2 LYS A 10 -7.939 -11.941 -2.652 1.00 60.24 H new ATOM 0 HG3 LYS A 10 -6.231 -11.829 -3.026 1.00 60.24 H new ATOM 0 HD2 LYS A 10 -6.110 -13.662 -1.662 1.00 11.24 H new ATOM 0 HD3 LYS A 10 -6.021 -12.445 -0.405 1.00 11.24 H new ATOM 0 HE2 LYS A 10 -7.688 -14.049 0.266 1.00 35.31 H new ATOM 0 HE3 LYS A 10 -8.527 -12.571 -0.165 1.00 35.31 H new ATOM 0 HZ1 LYS A 10 -9.358 -14.836 -1.064 1.00 30.30 H new ATOM 0 HZ2 LYS A 10 -9.356 -13.484 -2.092 1.00 30.30 H new ATOM 0 HZ3 LYS A 10 -8.128 -14.650 -2.220 1.00 30.30 H new HETATM 108 N DBB A 11 -4.423 -10.287 0.316 1.00 4.42 N HETATM 109 CA DBB A 11 -3.428 -11.003 1.099 1.00 14.12 C HETATM 110 C DBB A 11 -2.029 -10.363 1.053 1.00 13.14 C HETATM 111 O DBB A 11 -1.940 -9.168 0.770 1.00 4.12 O HETATM 112 CB DBB A 11 -3.949 -11.129 2.545 1.00 31.12 C HETATM 113 CG DBB A 11 -3.042 -12.059 3.335 1.00 74.24 C HETATM 0 HG3 DBB A 11 -3.033 -13.043 2.867 1.00 74.24 H new HETATM 0 HG2 DBB A 11 -2.030 -11.655 3.349 1.00 74.24 H new HETATM 0 HG1 DBB A 11 -3.412 -12.147 4.357 1.00 74.24 H new HETATM 0 HB3 DBB A 11 -3.980 -10.147 3.018 1.00 31.12 H new HETATM 0 HB2 DBB A 11 -4.969 -11.514 2.543 1.00 31.12 H new HETATM 0 HA DBB A 11 -3.293 -11.990 0.658 1.00 14.12 H new ATOM 120 N CYS A 12 -0.978 -11.112 1.369 1.00 50.04 N ATOM 121 CA CYS A 12 0.372 -10.561 1.401 1.00 35.54 C ATOM 122 C CYS A 12 0.890 -10.307 -0.011 1.00 73.23 C ATOM 123 O CYS A 12 1.543 -11.163 -0.607 1.00 42.01 O ATOM 124 CB CYS A 12 1.315 -11.513 2.139 1.00 63.30 C ATOM 125 SG CYS A 12 2.915 -10.770 2.594 1.00 51.21 S ATOM 0 H CYS A 12 -1.035 -12.102 1.607 1.00 50.04 H new ATOM 0 HA CYS A 12 0.337 -9.610 1.932 1.00 35.54 H new ATOM 0 HB2 CYS A 12 0.821 -11.868 3.043 1.00 63.30 H new ATOM 0 HB3 CYS A 12 1.497 -12.386 1.512 1.00 63.30 H new ATOM 0 HG CYS A 12 3.532 -10.377 1.519 1.00 51.21 H new ATOM 130 N ALA A 13 0.593 -9.125 -0.540 1.00 41.24 N ATOM 131 CA ALA A 13 1.030 -8.757 -1.881 1.00 44.52 C ATOM 132 C ALA A 13 0.581 -7.343 -2.236 1.00 65.13 C ATOM 133 O ALA A 13 1.298 -6.634 -2.942 1.00 13.32 O ATOM 134 CB ALA A 13 0.500 -9.753 -2.902 1.00 1.24 C ATOM 0 H ALA A 13 0.052 -8.406 -0.060 1.00 41.24 H new ATOM 0 HA ALA A 13 2.120 -8.780 -1.900 1.00 44.52 H new ATOM 0 HB1 ALA A 13 0.834 -9.465 -3.899 1.00 1.24 H new ATOM 0 HB2 ALA A 13 0.875 -10.749 -2.667 1.00 1.24 H new ATOM 0 HB3 ALA A 13 -0.590 -9.759 -2.873 1.00 1.24 H new ATOM 140 N ALA A 14 -0.584 -6.962 -1.748 1.00 43.33 N ATOM 141 CA ALA A 14 -1.155 -5.649 -1.987 1.00 11.54 C ATOM 142 C ALA A 14 -2.089 -5.298 -0.744 1.00 4.54 C ATOM 143 O ALA A 14 -1.765 -4.425 0.062 1.00 0.01 O ATOM 144 CB ALA A 14 -1.965 -5.572 -3.227 1.00 54.34 C ATOM 0 H ALA A 14 -1.168 -7.563 -1.167 1.00 43.33 H new ATOM 0 HA ALA A 14 -0.332 -4.945 -2.108 1.00 11.54 H new ATOM 0 HB1 ALA A 14 -2.360 -4.563 -3.341 1.00 54.34 H new ATOM 0 HB2 ALA A 14 -1.340 -5.816 -4.086 1.00 54.34 H new ATOM 0 HB3 ALA A 14 -2.791 -6.280 -3.166 1.00 54.34 H new ATOM 149 N SER A 15 -3.224 -5.982 -0.652 1.00 32.22 N ATOM 150 CA SER A 15 -4.178 -5.739 0.424 1.00 75.03 C ATOM 151 C SER A 15 -3.509 -5.885 1.787 1.00 74.20 C ATOM 152 O SER A 15 -3.322 -4.905 2.508 1.00 14.23 O ATOM 153 CB SER A 15 -5.358 -6.707 0.316 1.00 54.14 C ATOM 154 OG SER A 15 -6.349 -6.414 1.286 1.00 41.23 O ATOM 0 H SER A 15 -3.506 -6.709 -1.309 1.00 32.22 H new ATOM 0 HA SER A 15 -4.545 -4.717 0.327 1.00 75.03 H new ATOM 0 HB2 SER A 15 -5.792 -6.646 -0.682 1.00 54.14 H new ATOM 0 HB3 SER A 15 -5.006 -7.730 0.449 1.00 54.14 H new ATOM 0 HG SER A 15 -7.093 -7.045 1.195 1.00 41.23 H new ATOM 160 N CYS A 16 -3.151 -7.117 2.134 1.00 44.31 N ATOM 161 CA CYS A 16 -2.503 -7.394 3.410 1.00 23.11 C ATOM 162 C CYS A 16 -0.991 -7.214 3.303 1.00 12.23 C ATOM 163 O CYS A 16 -0.422 -7.294 2.215 1.00 4.14 O ATOM 164 CB CYS A 16 -2.826 -8.816 3.872 1.00 73.54 C ATOM 165 SG CYS A 16 -4.550 -9.322 3.569 1.00 32.14 S ATOM 0 H CYS A 16 -3.299 -7.939 1.549 1.00 44.31 H new ATOM 0 HA CYS A 16 -2.885 -6.685 4.144 1.00 23.11 H new ATOM 0 HB2 CYS A 16 -2.159 -9.512 3.363 1.00 73.54 H new ATOM 0 HB3 CYS A 16 -2.617 -8.896 4.939 1.00 73.54 H new ATOM 0 HG CYS A 16 -4.856 -10.313 4.353 1.00 32.14 H new ATOM 170 N ALA A 17 -0.348 -6.970 4.441 1.00 72.24 N ATOM 171 CA ALA A 17 1.097 -6.781 4.476 1.00 54.22 C ATOM 172 C ALA A 17 1.812 -8.079 4.834 1.00 71.23 C ATOM 173 O ALA A 17 3.038 -8.145 4.748 1.00 75.24 O ATOM 174 CB ALA A 17 1.461 -5.685 5.466 1.00 3.21 C ATOM 0 H ALA A 17 -0.805 -6.899 5.350 1.00 72.24 H new ATOM 0 HA ALA A 17 1.424 -6.480 3.481 1.00 54.22 H new ATOM 0 HB1 ALA A 17 2.543 -5.554 5.482 1.00 3.21 H new ATOM 0 HB2 ALA A 17 0.987 -4.751 5.165 1.00 3.21 H new ATOM 0 HB3 ALA A 17 1.114 -5.964 6.461 1.00 3.21 H new ATOM 180 N ALA A 18 1.044 -9.079 5.225 1.00 5.45 N ATOM 181 CA ALA A 18 1.564 -10.382 5.598 1.00 73.23 C ATOM 182 C ALA A 18 2.231 -10.241 7.038 1.00 44.52 C ATOM 183 O ALA A 18 1.764 -10.831 8.011 1.00 33.41 O ATOM 184 CB ALA A 18 2.579 -10.907 4.652 1.00 62.34 C ATOM 0 H ALA A 18 0.029 -9.009 5.293 1.00 5.45 H new ATOM 0 HA ALA A 18 0.733 -11.087 5.588 1.00 73.23 H new ATOM 0 HB1 ALA A 18 2.924 -11.883 4.993 1.00 62.34 H new ATOM 0 HB2 ALA A 18 2.137 -11.004 3.661 1.00 62.34 H new ATOM 0 HB3 ALA A 18 3.424 -10.220 4.606 1.00 62.34 H new ATOM 189 N SER A 19 3.315 -9.474 7.108 1.00 23.44 N ATOM 190 CA SER A 19 4.036 -9.283 8.362 1.00 53.13 C ATOM 191 C SER A 19 3.646 -7.961 9.016 1.00 43.44 C ATOM 192 O SER A 19 3.856 -6.890 8.447 1.00 74.42 O ATOM 193 CB SER A 19 5.545 -9.319 8.117 1.00 5.03 C ATOM 194 OG SER A 19 5.871 -8.764 6.855 1.00 61.03 O ATOM 0 H SER A 19 3.713 -8.975 6.312 1.00 23.44 H new ATOM 0 HA SER A 19 3.766 -10.096 9.036 1.00 53.13 H new ATOM 0 HB2 SER A 19 6.057 -8.766 8.904 1.00 5.03 H new ATOM 0 HB3 SER A 19 5.900 -10.348 8.168 1.00 5.03 H new ATOM 0 HG SER A 19 6.842 -8.797 6.724 1.00 61.03 H new TER 200 SER A 19