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 Single : A 8 CYS SG : rot 124:sc= 0.00786 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot -60:sc= -20.5! USER MOD Single : A 15 SER OG : rot 62:sc= 0.653 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -49:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 40 N GLY A 5 -6.427 -0.846 -6.608 1.00 14.20 N ATOM 41 CA GLY A 5 -7.393 -0.428 -7.607 1.00 53.02 C ATOM 42 C GLY A 5 -8.245 -1.578 -8.107 1.00 32.04 C ATOM 43 O GLY A 5 -8.548 -2.506 -7.357 1.00 21.41 O ATOM 0 HA2 GLY A 5 -8.039 0.341 -7.184 1.00 53.02 H new ATOM 0 HA3 GLY A 5 -6.868 0.024 -8.449 1.00 53.02 H new ATOM 47 N ASP A 6 -8.634 -1.516 -9.375 1.00 73.43 N ATOM 48 CA ASP A 6 -9.457 -2.561 -9.974 1.00 54.32 C ATOM 49 C ASP A 6 -8.617 -3.788 -10.313 1.00 2.20 C ATOM 50 O ASP A 6 -7.537 -3.673 -10.892 1.00 55.11 O ATOM 51 CB ASP A 6 -10.147 -2.036 -11.234 1.00 74.03 C ATOM 52 CG ASP A 6 -9.214 -1.987 -12.428 1.00 2.23 C ATOM 53 OD1 ASP A 6 -8.708 -0.889 -12.741 1.00 51.50 O ATOM 54 OD2 ASP A 6 -8.988 -3.047 -13.048 1.00 11.30 O ATOM 0 H ASP A 6 -8.393 -0.754 -10.008 1.00 73.43 H new ATOM 0 HA ASP A 6 -10.216 -2.853 -9.248 1.00 54.32 H new ATOM 0 HB2 ASP A 6 -11.000 -2.672 -11.469 1.00 74.03 H new ATOM 0 HB3 ASP A 6 -10.538 -1.037 -11.041 1.00 74.03 H new ATOM 59 N GLY A 7 -9.119 -4.963 -9.946 1.00 75.05 N ATOM 60 CA GLY A 7 -8.401 -6.194 -10.219 1.00 34.43 C ATOM 61 C GLY A 7 -7.178 -6.358 -9.339 1.00 63.54 C ATOM 62 O GLY A 7 -6.338 -7.225 -9.586 1.00 34.32 O ATOM 0 H GLY A 7 -10.010 -5.084 -9.465 1.00 75.05 H new ATOM 0 HA2 GLY A 7 -9.069 -7.042 -10.069 1.00 34.43 H new ATOM 0 HA3 GLY A 7 -8.097 -6.209 -11.266 1.00 34.43 H new ATOM 66 N CYS A 8 -7.074 -5.523 -8.311 1.00 64.21 N ATOM 67 CA CYS A 8 -5.943 -5.577 -7.393 1.00 23.33 C ATOM 68 C CYS A 8 -5.793 -6.974 -6.795 1.00 53.45 C ATOM 69 O CYS A 8 -6.644 -7.840 -6.996 1.00 62.14 O ATOM 70 CB CYS A 8 -6.118 -4.548 -6.274 1.00 64.31 C ATOM 71 SG CYS A 8 -4.564 -3.762 -5.738 1.00 33.25 S ATOM 0 H CYS A 8 -7.760 -4.800 -8.093 1.00 64.21 H new ATOM 0 HA CYS A 8 -5.039 -5.343 -7.956 1.00 23.33 H new ATOM 0 HB2 CYS A 8 -6.807 -3.774 -6.611 1.00 64.31 H new ATOM 0 HB3 CYS A 8 -6.581 -5.035 -5.416 1.00 64.31 H new ATOM 0 HG CYS A 8 -4.667 -2.471 -5.855 1.00 33.25 H new ATOM 76 N ALA A 9 -4.706 -7.183 -6.060 1.00 72.53 N ATOM 77 CA ALA A 9 -4.446 -8.473 -5.432 1.00 11.31 C ATOM 78 C ALA A 9 -4.903 -8.476 -3.977 1.00 24.30 C ATOM 79 O ALA A 9 -5.356 -7.458 -3.455 1.00 52.40 O ATOM 80 CB ALA A 9 -2.967 -8.816 -5.524 1.00 4.43 C ATOM 0 H ALA A 9 -3.992 -6.476 -5.885 1.00 72.53 H new ATOM 0 HA ALA A 9 -5.017 -9.232 -5.967 1.00 11.31 H new ATOM 0 HB1 ALA A 9 -2.787 -9.782 -5.051 1.00 4.43 H new ATOM 0 HB2 ALA A 9 -2.669 -8.864 -6.571 1.00 4.43 H new ATOM 0 HB3 ALA A 9 -2.383 -8.049 -5.015 1.00 4.43 H new ATOM 86 N LYS A 10 -4.781 -9.628 -3.326 1.00 63.34 N ATOM 87 CA LYS A 10 -5.180 -9.765 -1.931 1.00 31.52 C ATOM 88 C LYS A 10 -4.117 -10.513 -1.132 1.00 12.54 C ATOM 89 O LYS A 10 -3.300 -11.250 -1.683 1.00 42.04 O ATOM 90 CB LYS A 10 -6.518 -10.501 -1.832 1.00 15.02 C ATOM 91 CG LYS A 10 -6.459 -11.940 -2.314 1.00 23.10 C ATOM 92 CD LYS A 10 -7.684 -12.726 -1.877 1.00 3.10 C ATOM 93 CE LYS A 10 -7.942 -13.912 -2.794 1.00 44.51 C ATOM 94 NZ LYS A 10 -9.315 -14.460 -2.618 1.00 63.41 N ATOM 0 H LYS A 10 -4.408 -10.481 -3.743 1.00 63.34 H new ATOM 0 HA LYS A 10 -5.290 -8.765 -1.511 1.00 31.52 H new ATOM 0 HB2 LYS A 10 -6.854 -10.488 -0.795 1.00 15.02 H new ATOM 0 HB3 LYS A 10 -7.264 -9.962 -2.416 1.00 15.02 H new ATOM 0 HG2 LYS A 10 -6.383 -11.958 -3.401 1.00 23.10 H new ATOM 0 HG3 LYS A 10 -5.561 -12.419 -1.924 1.00 23.10 H new ATOM 0 HD2 LYS A 10 -7.546 -13.078 -0.855 1.00 3.10 H new ATOM 0 HD3 LYS A 10 -8.555 -12.071 -1.873 1.00 3.10 H new ATOM 0 HE2 LYS A 10 -7.803 -13.606 -3.831 1.00 44.51 H new ATOM 0 HE3 LYS A 10 -7.210 -14.694 -2.591 1.00 44.51 H new ATOM 0 HZ1 LYS A 10 -9.452 -15.267 -3.260 1.00 63.41 H new ATOM 0 HZ2 LYS A 10 -9.440 -14.775 -1.635 1.00 63.41 H new ATOM 0 HZ3 LYS A 10 -10.014 -13.722 -2.836 1.00 63.41 H new ATOM 120 N CYS A 12 -0.704 -11.024 1.374 1.00 41.54 N ATOM 121 CA CYS A 12 0.625 -10.430 1.451 1.00 42.41 C ATOM 122 C CYS A 12 1.179 -10.152 0.056 1.00 30.22 C ATOM 123 O CYS A 12 1.878 -10.984 -0.522 1.00 10.31 O ATOM 124 CB CYS A 12 1.576 -11.354 2.215 1.00 51.54 C ATOM 125 SG CYS A 12 3.142 -10.565 2.709 1.00 40.15 S ATOM 0 HA CYS A 12 0.542 -9.483 1.985 1.00 42.41 H new ATOM 0 HB2 CYS A 12 1.069 -11.722 3.107 1.00 51.54 H new ATOM 0 HB3 CYS A 12 1.799 -12.222 1.594 1.00 51.54 H new ATOM 0 HG CYS A 12 3.773 -10.153 1.650 1.00 40.15 H new ATOM 130 N ALA A 13 0.861 -8.977 -0.478 1.00 22.34 N ATOM 131 CA ALA A 13 1.328 -8.589 -1.803 1.00 3.14 C ATOM 132 C ALA A 13 0.859 -7.182 -2.159 1.00 65.45 C ATOM 133 O ALA A 13 1.585 -6.448 -2.830 1.00 33.43 O ATOM 134 CB ALA A 13 0.848 -9.588 -2.845 1.00 44.32 C ATOM 0 H ALA A 13 0.282 -8.278 -0.013 1.00 22.34 H new ATOM 0 HA ALA A 13 2.418 -8.588 -1.792 1.00 3.14 H new ATOM 0 HB1 ALA A 13 1.204 -9.286 -3.830 1.00 44.32 H new ATOM 0 HB2 ALA A 13 1.237 -10.578 -2.606 1.00 44.32 H new ATOM 0 HB3 ALA A 13 -0.242 -9.617 -2.846 1.00 44.32 H new ATOM 140 N ALA A 14 -0.332 -6.834 -1.712 1.00 51.01 N ATOM 141 CA ALA A 14 -0.925 -5.532 -1.958 1.00 11.10 C ATOM 142 C ALA A 14 -1.930 -5.227 -0.760 1.00 35.44 C ATOM 143 O ALA A 14 -1.686 -4.342 0.060 1.00 63.20 O ATOM 144 CB ALA A 14 -1.672 -5.454 -3.238 1.00 12.22 C ATOM 0 H ALA A 14 -0.924 -7.455 -1.160 1.00 51.01 H new ATOM 0 HA ALA A 14 -0.116 -4.804 -2.024 1.00 11.10 H new ATOM 0 HB1 ALA A 14 -2.088 -4.453 -3.356 1.00 12.22 H new ATOM 0 HB2 ALA A 14 -0.997 -5.667 -4.067 1.00 12.22 H new ATOM 0 HB3 ALA A 14 -2.481 -6.185 -3.232 1.00 12.22 H new ATOM 149 N SER A 15 -3.036 -5.965 -0.720 1.00 42.41 N ATOM 150 CA SER A 15 -4.049 -5.768 0.310 1.00 70.50 C ATOM 151 C SER A 15 -3.440 -5.899 1.703 1.00 51.32 C ATOM 152 O SER A 15 -3.386 -4.931 2.463 1.00 62.25 O ATOM 153 CB SER A 15 -5.183 -6.782 0.140 1.00 45.23 C ATOM 154 OG SER A 15 -5.881 -6.566 -1.074 1.00 71.42 O ATOM 0 H SER A 15 -3.253 -6.704 -1.389 1.00 42.41 H new ATOM 0 HA SER A 15 -4.451 -4.761 0.201 1.00 70.50 H new ATOM 0 HB2 SER A 15 -4.776 -7.793 0.155 1.00 45.23 H new ATOM 0 HB3 SER A 15 -5.874 -6.704 0.979 1.00 45.23 H new ATOM 0 HG SER A 15 -5.270 -6.691 -1.830 1.00 71.42 H new ATOM 160 N CYS A 16 -2.983 -7.102 2.031 1.00 22.34 N ATOM 161 CA CYS A 16 -2.378 -7.362 3.332 1.00 23.11 C ATOM 162 C CYS A 16 -0.866 -7.161 3.279 1.00 60.13 C ATOM 163 O CYS A 16 -0.243 -7.334 2.231 1.00 12.35 O ATOM 164 CB CYS A 16 -2.698 -8.786 3.792 1.00 50.23 C ATOM 165 SG CYS A 16 -4.397 -9.324 3.416 1.00 14.30 S ATOM 0 H CYS A 16 -3.020 -7.913 1.414 1.00 22.34 H new ATOM 0 HA CYS A 16 -2.797 -6.654 4.047 1.00 23.11 H new ATOM 0 HB2 CYS A 16 -1.997 -9.475 3.320 1.00 50.23 H new ATOM 0 HB3 CYS A 16 -2.536 -8.854 4.868 1.00 50.23 H new ATOM 0 HG CYS A 16 -4.571 -10.540 3.841 1.00 14.30 H new ATOM 170 N ALA A 17 -0.283 -6.795 4.416 1.00 62.45 N ATOM 171 CA ALA A 17 1.155 -6.573 4.499 1.00 24.13 C ATOM 172 C ALA A 17 1.886 -7.852 4.894 1.00 44.03 C ATOM 173 O ALA A 17 3.116 -7.887 4.862 1.00 71.42 O ATOM 174 CB ALA A 17 1.461 -5.461 5.492 1.00 54.13 C ATOM 0 H ALA A 17 -0.784 -6.646 5.292 1.00 62.45 H new ATOM 0 HA ALA A 17 1.509 -6.273 3.513 1.00 24.13 H new ATOM 0 HB1 ALA A 17 2.539 -5.306 5.544 1.00 54.13 H new ATOM 0 HB2 ALA A 17 0.977 -4.540 5.167 1.00 54.13 H new ATOM 0 HB3 ALA A 17 1.087 -5.740 6.477 1.00 54.13 H new ATOM 180 N ALA A 18 1.128 -8.869 5.256 1.00 73.24 N ATOM 181 CA ALA A 18 1.663 -10.158 5.656 1.00 75.12 C ATOM 182 C ALA A 18 2.263 -9.995 7.123 1.00 61.11 C ATOM 183 O ALA A 18 1.765 -10.591 8.078 1.00 5.43 O ATOM 184 CB ALA A 18 2.731 -10.661 4.757 1.00 10.30 C ATOM 0 H ALA A 18 0.109 -8.823 5.281 1.00 73.24 H new ATOM 0 HA ALA A 18 0.851 -10.884 5.612 1.00 75.12 H new ATOM 0 HB1 ALA A 18 3.084 -11.628 5.116 1.00 10.30 H new ATOM 0 HB2 ALA A 18 2.335 -10.772 3.748 1.00 10.30 H new ATOM 0 HB3 ALA A 18 3.560 -9.954 4.746 1.00 10.30 H new ATOM 189 N SER A 19 3.327 -9.206 7.236 1.00 13.03 N ATOM 190 CA SER A 19 3.987 -8.993 8.519 1.00 62.01 C ATOM 191 C SER A 19 4.405 -10.321 9.142 1.00 61.51 C ATOM 192 O SER A 19 4.532 -10.434 10.360 1.00 65.10 O ATOM 193 CB SER A 19 3.061 -8.238 9.474 1.00 1.41 C ATOM 194 OG SER A 19 2.274 -9.135 10.237 1.00 35.21 O ATOM 0 H SER A 19 3.750 -8.704 6.455 1.00 13.03 H new ATOM 0 HA SER A 19 4.882 -8.396 8.344 1.00 62.01 H new ATOM 0 HB2 SER A 19 3.654 -7.612 10.141 1.00 1.41 H new ATOM 0 HB3 SER A 19 2.411 -7.573 8.905 1.00 1.41 H new ATOM 0 HG SER A 19 1.857 -9.793 9.642 1.00 35.21 H new