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 -149:sc= -18! USER MOD Single : A 1 ALA N :NH3+ -116:sc= 0.0843 (180deg=0) USER MOD Single : A 2 CYS SG : rot 80:sc= -22.9! USER MOD Single : A 8 CYS SG : rot 80:sc= -17.9! USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 119:sc= -22.5! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.823 -1.070 -5.276 1.00 50.02 N ATOM 2 CA ALA A 1 2.625 -0.959 -4.454 1.00 13.52 C ATOM 3 C ALA A 1 1.390 -1.426 -5.217 1.00 12.42 C ATOM 4 O ALA A 1 1.414 -1.550 -6.442 1.00 3.23 O ATOM 5 CB ALA A 1 2.443 0.475 -3.978 1.00 54.21 C ATOM 0 H1 ALA A 1 4.472 -1.763 -4.852 1.00 50.02 H new ATOM 0 H2 ALA A 1 3.560 -1.382 -6.232 1.00 50.02 H new ATOM 0 H3 ALA A 1 4.293 -0.144 -5.331 1.00 50.02 H new ATOM 0 HA ALA A 1 2.749 -1.606 -3.585 1.00 13.52 H new ATOM 0 HB1 ALA A 1 1.544 0.544 -3.365 1.00 54.21 H new ATOM 0 HB2 ALA A 1 3.309 0.775 -3.388 1.00 54.21 H new ATOM 0 HB3 ALA A 1 2.345 1.135 -4.840 1.00 54.21 H new ATOM 11 N CYS A 2 0.311 -1.684 -4.486 1.00 31.05 N ATOM 12 CA CYS A 2 -0.934 -2.139 -5.093 1.00 11.14 C ATOM 13 C CYS A 2 -1.957 -1.008 -5.148 1.00 51.02 C ATOM 14 O CYS A 2 -2.262 -0.382 -4.134 1.00 43.30 O ATOM 15 CB CYS A 2 -1.506 -3.321 -4.308 1.00 35.00 C ATOM 16 SG CYS A 2 -0.923 -4.948 -4.884 1.00 13.11 S ATOM 0 H CYS A 2 0.274 -1.586 -3.471 1.00 31.05 H new ATOM 0 HA CYS A 2 -0.717 -2.459 -6.112 1.00 11.14 H new ATOM 0 HB2 CYS A 2 -1.245 -3.205 -3.256 1.00 35.00 H new ATOM 0 HB3 CYS A 2 -2.594 -3.293 -4.372 1.00 35.00 H new ATOM 0 HG CYS A 2 0.263 -5.179 -4.404 1.00 13.11 H new ATOM 21 N GLY A 3 -2.485 -0.752 -6.342 1.00 24.52 N ATOM 22 CA GLY A 3 -3.468 0.302 -6.508 1.00 44.20 C ATOM 23 C GLY A 3 -4.665 0.128 -5.595 1.00 72.44 C ATOM 24 O GLY A 3 -5.328 1.095 -5.219 1.00 22.24 O ATOM 0 H GLY A 3 -2.249 -1.256 -7.197 1.00 24.52 H new ATOM 0 HA2 GLY A 3 -3.000 1.266 -6.308 1.00 44.20 H new ATOM 0 HA3 GLY A 3 -3.805 0.320 -7.544 1.00 44.20 H new HETATM 28 N DBB A 4 -4.952 -1.108 -5.235 1.00 62.32 N HETATM 29 CA DBB A 4 -6.092 -1.353 -4.366 1.00 61.34 C HETATM 30 C DBB A 4 -7.400 -0.721 -4.873 1.00 75.22 C HETATM 31 O DBB A 4 -8.072 -0.054 -4.087 1.00 74.44 O HETATM 32 CB DBB A 4 -6.234 -2.876 -4.171 1.00 31.30 C HETATM 33 CG DBB A 4 -7.273 -3.158 -3.098 1.00 22.23 C HETATM 0 HG3 DBB A 4 -6.960 -2.701 -2.159 1.00 22.23 H new HETATM 0 HG2 DBB A 4 -8.233 -2.741 -3.403 1.00 22.23 H new HETATM 0 HG1 DBB A 4 -7.372 -4.235 -2.962 1.00 22.23 H new HETATM 0 HB3 DBB A 4 -6.528 -3.347 -5.109 1.00 31.30 H new HETATM 0 HB2 DBB A 4 -5.275 -3.307 -3.885 1.00 31.30 H new HETATM 0 HA DBB A 4 -5.903 -0.865 -3.410 1.00 61.34 H new HETATM 0 H1 DBB A 4 -4.035 -1.483 -4.992 1.00 62.32 H new ATOM 40 N GLY A 5 -7.729 -0.879 -6.152 1.00 64.31 N ATOM 41 CA GLY A 5 -8.923 -0.258 -6.694 1.00 10.13 C ATOM 42 C GLY A 5 -9.345 -0.868 -8.016 1.00 11.53 C ATOM 43 O GLY A 5 -10.537 -1.011 -8.289 1.00 11.24 O ATOM 0 H GLY A 5 -7.189 -1.426 -6.822 1.00 64.31 H new ATOM 0 HA2 GLY A 5 -9.737 -0.356 -5.976 1.00 10.13 H new ATOM 0 HA3 GLY A 5 -8.744 0.809 -6.830 1.00 10.13 H new ATOM 47 N ASP A 6 -8.366 -1.226 -8.839 1.00 54.13 N ATOM 48 CA ASP A 6 -8.642 -1.823 -10.141 1.00 14.01 C ATOM 49 C ASP A 6 -7.400 -2.511 -10.698 1.00 2.42 C ATOM 50 O ASP A 6 -6.645 -1.921 -11.469 1.00 45.51 O ATOM 51 CB ASP A 6 -9.133 -0.757 -11.121 1.00 51.53 C ATOM 52 CG ASP A 6 -10.588 -0.946 -11.502 1.00 71.14 C ATOM 53 OD1 ASP A 6 -11.342 -1.530 -10.696 1.00 21.52 O ATOM 54 OD2 ASP A 6 -10.973 -0.509 -12.607 1.00 34.32 O ATOM 0 H ASP A 6 -7.374 -1.113 -8.628 1.00 54.13 H new ATOM 0 HA ASP A 6 -9.423 -2.573 -10.011 1.00 14.01 H new ATOM 0 HB2 ASP A 6 -9.002 0.229 -10.676 1.00 51.53 H new ATOM 0 HB3 ASP A 6 -8.518 -0.784 -12.021 1.00 51.53 H new ATOM 59 N GLY A 7 -7.194 -3.763 -10.300 1.00 43.42 N ATOM 60 CA GLY A 7 -6.041 -4.509 -10.768 1.00 61.44 C ATOM 61 C GLY A 7 -5.041 -4.785 -9.663 1.00 43.12 C ATOM 62 O GLY A 7 -3.832 -4.666 -9.866 1.00 1.34 O ATOM 0 H GLY A 7 -7.805 -4.273 -9.662 1.00 43.42 H new ATOM 0 HA2 GLY A 7 -6.374 -5.454 -11.197 1.00 61.44 H new ATOM 0 HA3 GLY A 7 -5.551 -3.951 -11.566 1.00 61.44 H new ATOM 66 N CYS A 8 -5.544 -5.153 -8.490 1.00 13.11 N ATOM 67 CA CYS A 8 -4.687 -5.444 -7.347 1.00 35.11 C ATOM 68 C CYS A 8 -4.946 -6.852 -6.818 1.00 61.11 C ATOM 69 O CYS A 8 -5.964 -7.468 -7.134 1.00 4.42 O ATOM 70 CB CYS A 8 -4.919 -4.419 -6.235 1.00 34.31 C ATOM 71 SG CYS A 8 -6.672 -4.007 -5.958 1.00 0.34 S ATOM 0 H CYS A 8 -6.542 -5.257 -8.306 1.00 13.11 H new ATOM 0 HA CYS A 8 -3.650 -5.384 -7.677 1.00 35.11 H new ATOM 0 HB2 CYS A 8 -4.496 -4.804 -5.307 1.00 34.31 H new ATOM 0 HB3 CYS A 8 -4.376 -3.506 -6.478 1.00 34.31 H new ATOM 0 HG CYS A 8 -7.229 -4.938 -5.242 1.00 0.34 H new ATOM 76 N ALA A 9 -4.017 -7.355 -6.012 1.00 1.14 N ATOM 77 CA ALA A 9 -4.145 -8.688 -5.437 1.00 62.40 C ATOM 78 C ALA A 9 -4.694 -8.624 -4.016 1.00 54.51 C ATOM 79 O ALA A 9 -5.158 -7.576 -3.565 1.00 44.55 O ATOM 80 CB ALA A 9 -2.801 -9.401 -5.453 1.00 25.00 C ATOM 0 H ALA A 9 -3.167 -6.859 -5.742 1.00 1.14 H new ATOM 0 HA ALA A 9 -4.851 -9.252 -6.046 1.00 62.40 H new ATOM 0 HB1 ALA A 9 -2.912 -10.395 -5.021 1.00 25.00 H new ATOM 0 HB2 ALA A 9 -2.448 -9.489 -6.481 1.00 25.00 H new ATOM 0 HB3 ALA A 9 -2.079 -8.830 -4.869 1.00 25.00 H new ATOM 86 N LYS A 10 -4.641 -9.750 -3.314 1.00 61.30 N ATOM 87 CA LYS A 10 -5.133 -9.822 -1.943 1.00 63.43 C ATOM 88 C LYS A 10 -4.180 -10.627 -1.065 1.00 3.31 C ATOM 89 O LYS A 10 -3.313 -11.352 -1.555 1.00 14.03 O ATOM 90 CB LYS A 10 -6.527 -10.453 -1.912 1.00 42.03 C ATOM 91 CG LYS A 10 -6.531 -11.937 -2.238 1.00 44.50 C ATOM 92 CD LYS A 10 -7.941 -12.503 -2.242 1.00 44.23 C ATOM 93 CE LYS A 10 -7.939 -14.000 -2.509 1.00 20.44 C ATOM 94 NZ LYS A 10 -7.564 -14.779 -1.296 1.00 1.11 N ATOM 0 H LYS A 10 -4.262 -10.627 -3.672 1.00 61.30 H new ATOM 0 HA LYS A 10 -5.191 -8.807 -1.551 1.00 63.43 H new ATOM 0 HB2 LYS A 10 -6.961 -10.306 -0.923 1.00 42.03 H new ATOM 0 HB3 LYS A 10 -7.168 -9.932 -2.623 1.00 42.03 H new ATOM 0 HG2 LYS A 10 -6.071 -12.098 -3.213 1.00 44.50 H new ATOM 0 HG3 LYS A 10 -5.925 -12.473 -1.507 1.00 44.50 H new ATOM 0 HD2 LYS A 10 -8.417 -12.304 -1.282 1.00 44.23 H new ATOM 0 HD3 LYS A 10 -8.535 -11.997 -3.003 1.00 44.23 H new ATOM 0 HE2 LYS A 10 -8.927 -14.310 -2.848 1.00 20.44 H new ATOM 0 HE3 LYS A 10 -7.240 -14.224 -3.315 1.00 20.44 H new ATOM 0 HZ1 LYS A 10 -7.574 -15.795 -1.519 1.00 1.11 H new ATOM 0 HZ2 LYS A 10 -6.611 -14.502 -0.987 1.00 1.11 H new ATOM 0 HZ3 LYS A 10 -8.245 -14.585 -0.534 1.00 1.11 H new HETATM 108 N DBB A 11 -4.341 -10.500 0.238 1.00 44.40 N HETATM 109 CA DBB A 11 -3.467 -11.232 1.141 1.00 71.23 C HETATM 110 C DBB A 11 -2.040 -10.660 1.218 1.00 73.03 C HETATM 111 O DBB A 11 -1.858 -9.491 0.878 1.00 42.40 O HETATM 112 CB DBB A 11 -4.136 -11.281 2.529 1.00 31.22 C HETATM 113 CG DBB A 11 -3.361 -12.223 3.436 1.00 1.11 C HETATM 0 HG3 DBB A 11 -3.355 -13.223 3.002 1.00 1.11 H new HETATM 0 HG2 DBB A 11 -2.336 -11.866 3.541 1.00 1.11 H new HETATM 0 HG1 DBB A 11 -3.836 -12.256 4.417 1.00 1.11 H new HETATM 0 HB3 DBB A 11 -4.165 -10.282 2.965 1.00 31.22 H new HETATM 0 HB2 DBB A 11 -5.168 -11.618 2.435 1.00 31.22 H new HETATM 0 HA DBB A 11 -3.338 -12.240 0.747 1.00 71.23 H new ATOM 120 N CYS A 12 -1.071 -11.434 1.694 1.00 62.24 N ATOM 121 CA CYS A 12 0.293 -10.944 1.848 1.00 25.11 C ATOM 122 C CYS A 12 0.954 -10.736 0.488 1.00 11.43 C ATOM 123 O CYS A 12 1.673 -11.605 -0.004 1.00 1.44 O ATOM 124 CB CYS A 12 1.119 -11.925 2.683 1.00 33.20 C ATOM 125 SG CYS A 12 2.842 -11.403 2.956 1.00 3.31 S ATOM 0 H CYS A 12 -1.205 -12.404 1.980 1.00 62.24 H new ATOM 0 HA CYS A 12 0.251 -9.984 2.363 1.00 25.11 H new ATOM 0 HB2 CYS A 12 0.634 -12.060 3.650 1.00 33.20 H new ATOM 0 HB3 CYS A 12 1.119 -12.896 2.188 1.00 33.20 H new ATOM 0 HG CYS A 12 3.055 -11.259 4.230 1.00 3.31 H new ATOM 130 N ALA A 13 0.704 -9.577 -0.113 1.00 60.23 N ATOM 131 CA ALA A 13 1.276 -9.253 -1.414 1.00 74.24 C ATOM 132 C ALA A 13 0.949 -7.819 -1.816 1.00 12.22 C ATOM 133 O ALA A 13 1.774 -7.157 -2.444 1.00 3.01 O ATOM 134 CB ALA A 13 0.771 -10.226 -2.470 1.00 22.54 C ATOM 0 H ALA A 13 0.109 -8.847 0.280 1.00 60.23 H new ATOM 0 HA ALA A 13 2.360 -9.344 -1.339 1.00 74.24 H new ATOM 0 HB1 ALA A 13 1.206 -9.972 -3.437 1.00 22.54 H new ATOM 0 HB2 ALA A 13 1.060 -11.241 -2.197 1.00 22.54 H new ATOM 0 HB3 ALA A 13 -0.315 -10.163 -2.533 1.00 22.54 H new ATOM 140 N ALA A 14 -0.237 -7.367 -1.452 1.00 24.31 N ATOM 141 CA ALA A 14 -0.703 -6.025 -1.750 1.00 22.13 C ATOM 142 C ALA A 14 -1.753 -5.620 -0.622 1.00 53.40 C ATOM 143 O ALA A 14 -1.439 -4.851 0.286 1.00 2.42 O ATOM 144 CB ALA A 14 -1.358 -5.907 -3.076 1.00 12.42 C ATOM 0 H ALA A 14 -0.913 -7.929 -0.934 1.00 24.31 H new ATOM 0 HA ALA A 14 0.165 -5.367 -1.772 1.00 22.13 H new ATOM 0 HB1 ALA A 14 -1.681 -4.878 -3.232 1.00 12.42 H new ATOM 0 HB2 ALA A 14 -0.651 -6.188 -3.857 1.00 12.42 H new ATOM 0 HB3 ALA A 14 -2.223 -6.569 -3.115 1.00 12.42 H new ATOM 149 N SER A 15 -2.970 -6.141 -0.740 1.00 31.32 N ATOM 150 CA SER A 15 -4.031 -5.830 0.211 1.00 3.41 C ATOM 151 C SER A 15 -3.526 -5.947 1.646 1.00 63.40 C ATOM 152 O SER A 15 -3.275 -4.943 2.313 1.00 72.11 O ATOM 153 CB SER A 15 -5.224 -6.763 0.000 1.00 33.23 C ATOM 154 OG SER A 15 -6.254 -6.494 0.936 1.00 41.10 O ATOM 0 H SER A 15 -3.246 -6.781 -1.485 1.00 31.32 H new ATOM 0 HA SER A 15 -4.349 -4.802 0.039 1.00 3.41 H new ATOM 0 HB2 SER A 15 -5.608 -6.643 -1.013 1.00 33.23 H new ATOM 0 HB3 SER A 15 -4.901 -7.799 0.098 1.00 33.23 H new ATOM 0 HG SER A 15 -7.006 -7.103 0.779 1.00 41.10 H new ATOM 160 N CYS A 16 -3.379 -7.182 2.115 1.00 5.11 N ATOM 161 CA CYS A 16 -2.904 -7.434 3.470 1.00 12.14 C ATOM 162 C CYS A 16 -1.419 -7.105 3.597 1.00 73.30 C ATOM 163 O CYS A 16 -0.605 -7.540 2.783 1.00 54.03 O ATOM 164 CB CYS A 16 -3.149 -8.894 3.856 1.00 73.13 C ATOM 165 SG CYS A 16 -4.835 -9.484 3.499 1.00 74.20 S ATOM 0 H CYS A 16 -3.582 -8.024 1.576 1.00 5.11 H new ATOM 0 HA CYS A 16 -3.460 -6.787 4.149 1.00 12.14 H new ATOM 0 HB2 CYS A 16 -2.435 -9.524 3.325 1.00 73.13 H new ATOM 0 HB3 CYS A 16 -2.951 -9.015 4.921 1.00 73.13 H new ATOM 0 HG CYS A 16 -5.171 -10.389 4.370 1.00 74.20 H new ATOM 170 N ALA A 17 -1.075 -6.335 4.624 1.00 62.31 N ATOM 171 CA ALA A 17 0.311 -5.950 4.859 1.00 63.32 C ATOM 172 C ALA A 17 1.220 -7.174 4.910 1.00 33.03 C ATOM 173 O ALA A 17 2.418 -7.056 4.658 1.00 22.20 O ATOM 174 CB ALA A 17 0.426 -5.151 6.148 1.00 13.04 C ATOM 0 H ALA A 17 -1.737 -5.966 5.306 1.00 62.31 H new ATOM 0 HA ALA A 17 0.634 -5.324 4.027 1.00 63.32 H new ATOM 0 HB1 ALA A 17 1.467 -4.870 6.311 1.00 13.04 H new ATOM 0 HB2 ALA A 17 -0.185 -4.251 6.074 1.00 13.04 H new ATOM 0 HB3 ALA A 17 0.079 -5.758 6.984 1.00 13.04 H new ATOM 180 N ALA A 18 0.642 -8.316 5.233 1.00 1.32 N ATOM 181 CA ALA A 18 1.361 -9.574 5.323 1.00 11.22 C ATOM 182 C ALA A 18 2.189 -9.558 6.685 1.00 61.24 C ATOM 183 O ALA A 18 1.978 -10.396 7.561 1.00 23.31 O ATOM 184 CB ALA A 18 2.300 -9.801 4.197 1.00 41.00 C ATOM 0 H ALA A 18 -0.353 -8.397 5.443 1.00 1.32 H new ATOM 0 HA ALA A 18 0.629 -10.380 5.286 1.00 11.22 H new ATOM 0 HB1 ALA A 18 2.802 -10.759 4.330 1.00 41.00 H new ATOM 0 HB2 ALA A 18 1.747 -9.808 3.258 1.00 41.00 H new ATOM 0 HB3 ALA A 18 3.042 -9.003 4.175 1.00 41.00 H new ATOM 189 N SER A 19 3.116 -8.612 6.796 1.00 50.11 N ATOM 190 CA SER A 19 3.960 -8.504 7.980 1.00 21.30 C ATOM 191 C SER A 19 3.232 -7.770 9.101 1.00 13.24 C ATOM 192 O SER A 19 2.945 -8.345 10.150 1.00 61.31 O ATOM 193 CB SER A 19 5.262 -7.776 7.640 1.00 60.43 C ATOM 194 OG SER A 19 5.023 -6.408 7.360 1.00 2.14 O ATOM 0 H SER A 19 3.302 -7.909 6.080 1.00 50.11 H new ATOM 0 HA SER A 19 4.194 -9.512 8.322 1.00 21.30 H new ATOM 0 HB2 SER A 19 5.959 -7.863 8.473 1.00 60.43 H new ATOM 0 HB3 SER A 19 5.733 -8.250 6.779 1.00 60.43 H new ATOM 0 HG SER A 19 5.871 -5.965 7.147 1.00 2.14 H new TER 200 SER A 19