USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 68 hydrogens (0 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 Set 1.1: A 15 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 100:sc=0.000745 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 32:sc= -19.9! USER MOD Single : A 19 SER OG : rot 180:sc= 0.0582 USER MOD ----------------------------------------------------------------- ATOM 40 N GLY A 5 -5.847 -1.086 -7.754 1.00 22.24 N ATOM 41 CA GLY A 5 -6.632 -0.957 -8.967 1.00 64.25 C ATOM 42 C GLY A 5 -7.860 -1.846 -8.961 1.00 44.20 C ATOM 43 O GLY A 5 -8.168 -2.483 -7.954 1.00 12.55 O ATOM 0 HA2 GLY A 5 -6.940 0.082 -9.088 1.00 64.25 H new ATOM 0 HA3 GLY A 5 -6.010 -1.207 -9.827 1.00 64.25 H new ATOM 47 N ASP A 6 -8.563 -1.888 -10.087 1.00 71.11 N ATOM 48 CA ASP A 6 -9.765 -2.705 -10.207 1.00 53.24 C ATOM 49 C ASP A 6 -9.410 -4.186 -10.283 1.00 33.53 C ATOM 50 O ASP A 6 -10.286 -5.049 -10.227 1.00 52.43 O ATOM 51 CB ASP A 6 -10.564 -2.295 -11.446 1.00 21.31 C ATOM 52 CG ASP A 6 -11.173 -0.914 -11.311 1.00 41.53 C ATOM 53 OD1 ASP A 6 -12.396 -0.781 -11.525 1.00 15.35 O ATOM 54 OD2 ASP A 6 -10.426 0.035 -10.992 1.00 33.10 O ATOM 0 H ASP A 6 -8.322 -1.366 -10.930 1.00 71.11 H new ATOM 0 HA ASP A 6 -10.376 -2.542 -9.319 1.00 53.24 H new ATOM 0 HB2 ASP A 6 -9.912 -2.318 -12.319 1.00 21.31 H new ATOM 0 HB3 ASP A 6 -11.356 -3.023 -11.621 1.00 21.31 H new ATOM 59 N GLY A 7 -8.119 -4.475 -10.411 1.00 4.14 N ATOM 60 CA GLY A 7 -7.671 -5.853 -10.493 1.00 2.22 C ATOM 61 C GLY A 7 -6.668 -6.202 -9.411 1.00 33.22 C ATOM 62 O GLY A 7 -5.979 -7.219 -9.498 1.00 2.35 O ATOM 0 H GLY A 7 -7.375 -3.779 -10.459 1.00 4.14 H new ATOM 0 HA2 GLY A 7 -8.532 -6.517 -10.414 1.00 2.22 H new ATOM 0 HA3 GLY A 7 -7.222 -6.028 -11.471 1.00 2.22 H new ATOM 66 N CYS A 8 -6.585 -5.357 -8.389 1.00 21.34 N ATOM 67 CA CYS A 8 -5.658 -5.580 -7.286 1.00 10.24 C ATOM 68 C CYS A 8 -5.834 -6.978 -6.701 1.00 32.23 C ATOM 69 O CYS A 8 -6.870 -7.616 -6.891 1.00 4.45 O ATOM 70 CB CYS A 8 -5.869 -4.528 -6.194 1.00 72.44 C ATOM 71 SG CYS A 8 -4.352 -3.644 -5.710 1.00 61.22 S ATOM 0 H CYS A 8 -7.149 -4.511 -8.302 1.00 21.34 H new ATOM 0 HA CYS A 8 -4.643 -5.493 -7.674 1.00 10.24 H new ATOM 0 HB2 CYS A 8 -6.605 -3.802 -6.541 1.00 72.44 H new ATOM 0 HB3 CYS A 8 -6.291 -5.013 -5.314 1.00 72.44 H new ATOM 0 HG CYS A 8 -4.317 -2.487 -6.301 1.00 61.22 H new ATOM 76 N ALA A 9 -4.815 -7.448 -5.989 1.00 33.53 N ATOM 77 CA ALA A 9 -4.858 -8.770 -5.374 1.00 50.52 C ATOM 78 C ALA A 9 -5.321 -8.686 -3.924 1.00 11.43 C ATOM 79 O ALA A 9 -5.792 -7.642 -3.471 1.00 23.05 O ATOM 80 CB ALA A 9 -3.492 -9.434 -5.457 1.00 21.35 C ATOM 0 H ALA A 9 -3.950 -6.934 -5.824 1.00 33.53 H new ATOM 0 HA ALA A 9 -5.579 -9.376 -5.923 1.00 50.52 H new ATOM 0 HB1 ALA A 9 -3.538 -10.420 -4.994 1.00 21.35 H new ATOM 0 HB2 ALA A 9 -3.200 -9.537 -6.502 1.00 21.35 H new ATOM 0 HB3 ALA A 9 -2.757 -8.822 -4.934 1.00 21.35 H new ATOM 86 N LYS A 10 -5.185 -9.791 -3.199 1.00 74.13 N ATOM 87 CA LYS A 10 -5.589 -9.843 -1.799 1.00 71.42 C ATOM 88 C LYS A 10 -4.544 -10.569 -0.958 1.00 61.53 C ATOM 89 O LYS A 10 -3.771 -11.386 -1.460 1.00 72.43 O ATOM 90 CB LYS A 10 -6.944 -10.543 -1.663 1.00 43.54 C ATOM 91 CG LYS A 10 -6.964 -11.947 -2.241 1.00 22.20 C ATOM 92 CD LYS A 10 -6.893 -13.001 -1.148 1.00 44.52 C ATOM 93 CE LYS A 10 -7.398 -14.348 -1.640 1.00 22.45 C ATOM 94 NZ LYS A 10 -6.472 -14.959 -2.633 1.00 22.30 N ATOM 0 H LYS A 10 -4.798 -10.664 -3.558 1.00 74.13 H new ATOM 0 HA LYS A 10 -5.677 -8.820 -1.434 1.00 71.42 H new ATOM 0 HB2 LYS A 10 -7.215 -10.589 -0.608 1.00 43.54 H new ATOM 0 HB3 LYS A 10 -7.705 -9.943 -2.162 1.00 43.54 H new ATOM 0 HG2 LYS A 10 -7.873 -12.088 -2.825 1.00 22.20 H new ATOM 0 HG3 LYS A 10 -6.124 -12.072 -2.924 1.00 22.20 H new ATOM 0 HD2 LYS A 10 -5.864 -13.101 -0.803 1.00 44.52 H new ATOM 0 HD3 LYS A 10 -7.486 -12.679 -0.292 1.00 44.52 H new ATOM 0 HE2 LYS A 10 -7.518 -15.023 -0.792 1.00 22.45 H new ATOM 0 HE3 LYS A 10 -8.383 -14.224 -2.090 1.00 22.45 H new ATOM 0 HZ1 LYS A 10 -6.852 -15.876 -2.944 1.00 22.30 H new ATOM 0 HZ2 LYS A 10 -6.377 -14.327 -3.454 1.00 22.30 H new ATOM 0 HZ3 LYS A 10 -5.539 -15.101 -2.196 1.00 22.30 H new ATOM 120 N CYS A 12 -1.100 -11.101 1.432 1.00 44.23 N ATOM 121 CA CYS A 12 0.270 -10.603 1.393 1.00 41.12 C ATOM 122 C CYS A 12 0.724 -10.371 -0.046 1.00 11.14 C ATOM 123 O CYS A 12 1.326 -11.246 -0.666 1.00 25.41 O ATOM 124 CB CYS A 12 1.213 -11.589 2.084 1.00 64.40 C ATOM 125 SG CYS A 12 2.827 -10.879 2.541 1.00 24.01 S ATOM 0 HA CYS A 12 0.299 -9.651 1.923 1.00 41.12 H new ATOM 0 HB2 CYS A 12 0.728 -11.970 2.983 1.00 64.40 H new ATOM 0 HB3 CYS A 12 1.377 -12.441 1.425 1.00 64.40 H new ATOM 0 HG CYS A 12 2.681 -9.619 2.828 1.00 24.01 H new ATOM 130 N ALA A 13 0.430 -9.185 -0.569 1.00 20.21 N ATOM 131 CA ALA A 13 0.809 -8.837 -1.932 1.00 44.25 C ATOM 132 C ALA A 13 0.485 -7.378 -2.237 1.00 24.22 C ATOM 133 O ALA A 13 1.235 -6.724 -2.961 1.00 73.11 O ATOM 134 CB ALA A 13 0.110 -9.753 -2.925 1.00 71.24 C ATOM 0 H ALA A 13 -0.069 -8.449 -0.069 1.00 20.21 H new ATOM 0 HA ALA A 13 1.887 -8.970 -2.028 1.00 44.25 H new ATOM 0 HB1 ALA A 13 0.403 -9.481 -3.939 1.00 71.24 H new ATOM 0 HB2 ALA A 13 0.395 -10.787 -2.730 1.00 71.24 H new ATOM 0 HB3 ALA A 13 -0.970 -9.648 -2.819 1.00 71.24 H new ATOM 140 N ALA A 14 -0.613 -6.898 -1.686 1.00 54.10 N ATOM 141 CA ALA A 14 -1.064 -5.530 -1.870 1.00 24.11 C ATOM 142 C ALA A 14 -2.122 -5.214 -0.722 1.00 13.24 C ATOM 143 O ALA A 14 -1.886 -4.365 0.138 1.00 52.10 O ATOM 144 CB ALA A 14 -1.704 -5.289 -3.187 1.00 65.40 C ATOM 0 H ALA A 14 -1.226 -7.454 -1.090 1.00 54.10 H new ATOM 0 HA ALA A 14 -0.189 -4.882 -1.825 1.00 24.11 H new ATOM 0 HB1 ALA A 14 -2.016 -4.247 -3.255 1.00 65.40 H new ATOM 0 HB2 ALA A 14 -0.992 -5.507 -3.983 1.00 65.40 H new ATOM 0 HB3 ALA A 14 -2.575 -5.936 -3.292 1.00 65.40 H new ATOM 149 N SER A 15 -3.260 -5.900 -0.768 1.00 41.32 N ATOM 150 CA SER A 15 -4.322 -5.686 0.208 1.00 24.44 C ATOM 151 C SER A 15 -3.783 -5.807 1.631 1.00 54.31 C ATOM 152 O SER A 15 -4.070 -4.971 2.488 1.00 3.54 O ATOM 153 CB SER A 15 -5.452 -6.694 -0.008 1.00 55.21 C ATOM 154 OG SER A 15 -6.546 -6.426 0.853 1.00 41.25 O ATOM 0 H SER A 15 -3.470 -6.609 -1.471 1.00 41.32 H new ATOM 0 HA SER A 15 -4.712 -4.678 0.069 1.00 24.44 H new ATOM 0 HB2 SER A 15 -5.784 -6.656 -1.046 1.00 55.21 H new ATOM 0 HB3 SER A 15 -5.082 -7.704 0.172 1.00 55.21 H new ATOM 0 HG SER A 15 -7.256 -7.083 0.694 1.00 41.25 H new ATOM 160 N CYS A 16 -3.002 -6.853 1.874 1.00 22.34 N ATOM 161 CA CYS A 16 -2.423 -7.086 3.192 1.00 43.30 C ATOM 162 C CYS A 16 -0.901 -6.980 3.144 1.00 51.32 C ATOM 163 O CYS A 16 -0.298 -7.043 2.073 1.00 21.31 O ATOM 164 CB CYS A 16 -2.833 -8.463 3.717 1.00 64.35 C ATOM 165 SG CYS A 16 -4.577 -8.888 3.408 1.00 40.34 S ATOM 0 H CYS A 16 -2.755 -7.554 1.175 1.00 22.34 H new ATOM 0 HA CYS A 16 -2.802 -6.320 3.868 1.00 43.30 H new ATOM 0 HB2 CYS A 16 -2.199 -9.220 3.255 1.00 64.35 H new ATOM 0 HB3 CYS A 16 -2.646 -8.501 4.790 1.00 64.35 H new ATOM 0 HG CYS A 16 -4.827 -10.071 3.886 1.00 40.34 H new ATOM 170 N ALA A 17 -0.288 -6.818 4.311 1.00 5.05 N ATOM 171 CA ALA A 17 1.163 -6.706 4.403 1.00 12.42 C ATOM 172 C ALA A 17 1.794 -8.042 4.780 1.00 43.45 C ATOM 173 O ALA A 17 3.018 -8.167 4.757 1.00 41.14 O ATOM 174 CB ALA A 17 1.546 -5.635 5.414 1.00 3.00 C ATOM 0 H ALA A 17 -0.773 -6.761 5.206 1.00 5.05 H new ATOM 0 HA ALA A 17 1.544 -6.418 3.423 1.00 12.42 H new ATOM 0 HB1 ALA A 17 2.632 -5.562 5.473 1.00 3.00 H new ATOM 0 HB2 ALA A 17 1.134 -4.676 5.101 1.00 3.00 H new ATOM 0 HB3 ALA A 17 1.147 -5.899 6.393 1.00 3.00 H new ATOM 180 N ALA A 18 0.960 -9.007 5.117 1.00 53.54 N ATOM 181 CA ALA A 18 1.395 -10.338 5.497 1.00 74.30 C ATOM 182 C ALA A 18 1.993 -10.246 6.971 1.00 30.01 C ATOM 183 O ALA A 18 1.435 -10.805 7.915 1.00 71.41 O ATOM 184 CB ALA A 18 2.431 -10.902 4.597 1.00 71.41 C ATOM 0 H ALA A 18 -0.053 -8.887 5.135 1.00 53.54 H new ATOM 0 HA ALA A 18 0.532 -11.001 5.434 1.00 74.30 H new ATOM 0 HB1 ALA A 18 2.709 -11.898 4.941 1.00 71.41 H new ATOM 0 HB2 ALA A 18 2.037 -10.965 3.583 1.00 71.41 H new ATOM 0 HB3 ALA A 18 3.310 -10.257 4.605 1.00 71.41 H new ATOM 189 N SER A 19 3.122 -9.556 7.103 1.00 34.43 N ATOM 190 CA SER A 19 3.786 -9.418 8.394 1.00 11.30 C ATOM 191 C SER A 19 2.812 -8.914 9.455 1.00 51.22 C ATOM 192 O SER A 19 2.174 -7.876 9.283 1.00 21.41 O ATOM 193 CB SER A 19 4.974 -8.460 8.280 1.00 74.21 C ATOM 194 OG SER A 19 5.591 -8.563 7.008 1.00 11.44 O ATOM 0 H SER A 19 3.595 -9.084 6.332 1.00 34.43 H new ATOM 0 HA SER A 19 4.148 -10.401 8.696 1.00 11.30 H new ATOM 0 HB2 SER A 19 4.637 -7.436 8.442 1.00 74.21 H new ATOM 0 HB3 SER A 19 5.702 -8.683 9.060 1.00 74.21 H new ATOM 0 HG SER A 19 6.346 -7.940 6.959 1.00 11.44 H new