USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, 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 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 2 CYS SG : rot -93:sc= -21.5! USER MOD Set 1.2: A 8 CYS SG : rot -64:sc= -21.5! USER MOD Single : A 1 ALA N :NH3+ -169:sc= 0 (180deg=-0.155) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 134:sc= -23! USER MOD Single : A 15 SER OG : rot -169:sc= -0.549 USER MOD Single : A 16 CYS SG : rot -151:sc= -17.9! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.858 1.315 -0.869 1.00 41.23 N ATOM 2 CA ALA A 1 2.216 -0.098 -0.843 1.00 15.42 C ATOM 3 C ALA A 1 1.550 -0.854 -1.988 1.00 11.24 C ATOM 4 O ALA A 1 2.140 -1.763 -2.571 1.00 24.52 O ATOM 5 CB ALA A 1 1.831 -0.714 0.494 1.00 71.32 C ATOM 0 H1 ALA A 1 2.462 1.838 -0.204 1.00 41.23 H new ATOM 0 H2 ALA A 1 1.995 1.690 -1.829 1.00 41.23 H new ATOM 0 H3 ALA A 1 0.862 1.426 -0.593 1.00 41.23 H new ATOM 0 HA ALA A 1 3.296 -0.177 -0.970 1.00 15.42 H new ATOM 0 HB1 ALA A 1 2.104 -1.769 0.500 1.00 71.32 H new ATOM 0 HB2 ALA A 1 2.357 -0.198 1.297 1.00 71.32 H new ATOM 0 HB3 ALA A 1 0.756 -0.616 0.644 1.00 71.32 H new ATOM 11 N CYS A 2 0.317 -0.473 -2.304 1.00 50.34 N ATOM 12 CA CYS A 2 -0.430 -1.115 -3.379 1.00 33.22 C ATOM 13 C CYS A 2 -1.493 -0.175 -3.940 1.00 34.13 C ATOM 14 O CYS A 2 -2.217 0.479 -3.190 1.00 5.41 O ATOM 15 CB CYS A 2 -1.087 -2.401 -2.873 1.00 63.43 C ATOM 16 SG CYS A 2 -1.688 -3.499 -4.197 1.00 13.00 S ATOM 0 H CYS A 2 -0.186 0.277 -1.831 1.00 50.34 H new ATOM 0 HA CYS A 2 0.270 -1.361 -4.178 1.00 33.22 H new ATOM 0 HB2 CYS A 2 -0.369 -2.947 -2.261 1.00 63.43 H new ATOM 0 HB3 CYS A 2 -1.924 -2.139 -2.225 1.00 63.43 H new ATOM 0 HG CYS A 2 -2.940 -3.245 -4.436 1.00 13.00 H new ATOM 21 N GLY A 3 -1.582 -0.114 -5.265 1.00 41.00 N ATOM 22 CA GLY A 3 -2.559 0.748 -5.904 1.00 42.03 C ATOM 23 C GLY A 3 -3.984 0.359 -5.566 1.00 53.15 C ATOM 24 O GLY A 3 -4.924 1.125 -5.782 1.00 41.32 O ATOM 0 H GLY A 3 -0.995 -0.646 -5.907 1.00 41.00 H new ATOM 0 HA2 GLY A 3 -2.385 1.779 -5.597 1.00 42.03 H new ATOM 0 HA3 GLY A 3 -2.422 0.709 -6.985 1.00 42.03 H new HETATM 28 N DBB A 4 -4.155 -0.836 -5.035 1.00 52.04 N HETATM 29 CA DBB A 4 -5.497 -1.280 -4.692 1.00 64.31 C HETATM 30 C DBB A 4 -6.488 -1.213 -5.867 1.00 71.04 C HETATM 31 O DBB A 4 -7.612 -0.757 -5.661 1.00 21.10 O HETATM 32 CB DBB A 4 -5.401 -2.705 -4.109 1.00 51.22 C HETATM 33 CG DBB A 4 -6.749 -3.114 -3.538 1.00 2.53 C HETATM 0 HG3 DBB A 4 -7.036 -2.419 -2.749 1.00 2.53 H new HETATM 0 HG2 DBB A 4 -7.499 -3.096 -4.328 1.00 2.53 H new HETATM 0 HG1 DBB A 4 -6.679 -4.121 -3.127 1.00 2.53 H new HETATM 0 HB3 DBB A 4 -5.096 -3.407 -4.885 1.00 51.22 H new HETATM 0 HB2 DBB A 4 -4.639 -2.740 -3.330 1.00 51.22 H new HETATM 0 HA DBB A 4 -5.904 -0.593 -3.950 1.00 64.31 H new ATOM 40 N GLY A 5 -6.076 -1.604 -7.070 1.00 22.25 N ATOM 41 CA GLY A 5 -6.953 -1.509 -8.222 1.00 20.43 C ATOM 42 C GLY A 5 -8.012 -2.593 -8.235 1.00 34.43 C ATOM 43 O GLY A 5 -8.238 -3.263 -7.226 1.00 44.23 O ATOM 0 H GLY A 5 -5.150 -1.985 -7.267 1.00 22.25 H new ATOM 0 HA2 GLY A 5 -7.437 -0.532 -8.227 1.00 20.43 H new ATOM 0 HA3 GLY A 5 -6.359 -1.575 -9.133 1.00 20.43 H new ATOM 47 N ASP A 6 -8.666 -2.766 -9.378 1.00 63.14 N ATOM 48 CA ASP A 6 -9.708 -3.776 -9.518 1.00 72.24 C ATOM 49 C ASP A 6 -9.195 -5.149 -9.094 1.00 15.23 C ATOM 50 O ASP A 6 -9.518 -5.635 -8.011 1.00 31.41 O ATOM 51 CB ASP A 6 -10.206 -3.829 -10.964 1.00 12.24 C ATOM 52 CG ASP A 6 -11.097 -5.027 -11.226 1.00 33.04 C ATOM 53 OD1 ASP A 6 -12.076 -5.215 -10.473 1.00 10.04 O ATOM 54 OD2 ASP A 6 -10.817 -5.776 -12.184 1.00 65.41 O ATOM 0 H ASP A 6 -8.493 -2.219 -10.222 1.00 63.14 H new ATOM 0 HA ASP A 6 -10.537 -3.500 -8.866 1.00 72.24 H new ATOM 0 HB2 ASP A 6 -10.755 -2.915 -11.190 1.00 12.24 H new ATOM 0 HB3 ASP A 6 -9.351 -3.862 -11.639 1.00 12.24 H new ATOM 59 N GLY A 7 -8.395 -5.769 -9.956 1.00 0.24 N ATOM 60 CA GLY A 7 -7.852 -7.080 -9.652 1.00 44.23 C ATOM 61 C GLY A 7 -6.585 -7.005 -8.823 1.00 11.22 C ATOM 62 O GLY A 7 -5.569 -7.607 -9.171 1.00 72.03 O ATOM 0 H GLY A 7 -8.113 -5.387 -10.859 1.00 0.24 H new ATOM 0 HA2 GLY A 7 -8.600 -7.664 -9.115 1.00 44.23 H new ATOM 0 HA3 GLY A 7 -7.643 -7.608 -10.582 1.00 44.23 H new ATOM 66 N CYS A 8 -6.644 -6.262 -7.722 1.00 65.24 N ATOM 67 CA CYS A 8 -5.492 -6.108 -6.841 1.00 53.14 C ATOM 68 C CYS A 8 -5.183 -7.415 -6.116 1.00 53.43 C ATOM 69 O CYS A 8 -6.085 -8.193 -5.808 1.00 22.42 O ATOM 70 CB CYS A 8 -5.748 -4.995 -5.823 1.00 74.12 C ATOM 71 SG CYS A 8 -4.246 -4.110 -5.295 1.00 71.31 S ATOM 0 H CYS A 8 -7.477 -5.757 -7.419 1.00 65.24 H new ATOM 0 HA CYS A 8 -4.631 -5.840 -7.453 1.00 53.14 H new ATOM 0 HB2 CYS A 8 -6.447 -4.278 -6.253 1.00 74.12 H new ATOM 0 HB3 CYS A 8 -6.231 -5.424 -4.945 1.00 74.12 H new ATOM 0 HG CYS A 8 -3.460 -4.929 -4.661 1.00 71.31 H new ATOM 76 N ALA A 9 -3.903 -7.647 -5.847 1.00 63.14 N ATOM 77 CA ALA A 9 -3.475 -8.857 -5.157 1.00 24.31 C ATOM 78 C ALA A 9 -3.879 -8.823 -3.687 1.00 3.31 C ATOM 79 O ALA A 9 -3.282 -8.103 -2.885 1.00 35.41 O ATOM 80 CB ALA A 9 -1.969 -9.036 -5.288 1.00 53.54 C ATOM 0 H ALA A 9 -3.144 -7.013 -6.096 1.00 63.14 H new ATOM 0 HA ALA A 9 -3.973 -9.707 -5.624 1.00 24.31 H new ATOM 0 HB1 ALA A 9 -1.664 -9.944 -4.768 1.00 53.54 H new ATOM 0 HB2 ALA A 9 -1.702 -9.115 -6.342 1.00 53.54 H new ATOM 0 HB3 ALA A 9 -1.461 -8.178 -4.848 1.00 53.54 H new ATOM 86 N LYS A 10 -4.896 -9.604 -3.339 1.00 43.21 N ATOM 87 CA LYS A 10 -5.380 -9.664 -1.965 1.00 52.32 C ATOM 88 C LYS A 10 -4.400 -10.421 -1.075 1.00 61.02 C ATOM 89 O LYS A 10 -3.608 -11.240 -1.544 1.00 13.40 O ATOM 90 CB LYS A 10 -6.754 -10.336 -1.916 1.00 12.20 C ATOM 91 CG LYS A 10 -7.669 -9.934 -3.060 1.00 12.13 C ATOM 92 CD LYS A 10 -7.755 -11.024 -4.114 1.00 73.25 C ATOM 93 CE LYS A 10 -8.805 -12.065 -3.756 1.00 53.31 C ATOM 94 NZ LYS A 10 -10.138 -11.727 -4.327 1.00 55.12 N ATOM 0 H LYS A 10 -5.401 -10.205 -3.990 1.00 43.21 H new ATOM 0 HA LYS A 10 -5.468 -8.643 -1.592 1.00 52.32 H new ATOM 0 HB2 LYS A 10 -6.621 -11.418 -1.931 1.00 12.20 H new ATOM 0 HB3 LYS A 10 -7.237 -10.088 -0.971 1.00 12.20 H new ATOM 0 HG2 LYS A 10 -8.666 -9.722 -2.673 1.00 12.13 H new ATOM 0 HG3 LYS A 10 -7.301 -9.014 -3.515 1.00 12.13 H new ATOM 0 HD2 LYS A 10 -7.996 -10.580 -5.080 1.00 73.25 H new ATOM 0 HD3 LYS A 10 -6.784 -11.507 -4.219 1.00 73.25 H new ATOM 0 HE2 LYS A 10 -8.489 -13.041 -4.124 1.00 53.31 H new ATOM 0 HE3 LYS A 10 -8.884 -12.144 -2.672 1.00 53.31 H new ATOM 0 HZ1 LYS A 10 -10.826 -12.460 -4.061 1.00 55.12 H new ATOM 0 HZ2 LYS A 10 -10.451 -10.807 -3.956 1.00 55.12 H new ATOM 0 HZ3 LYS A 10 -10.069 -11.677 -5.364 1.00 55.12 H new HETATM 108 N DBB A 11 -4.453 -10.149 0.214 1.00 12.42 N HETATM 109 CA DBB A 11 -3.547 -10.828 1.126 1.00 1.22 C HETATM 110 C DBB A 11 -2.085 -10.360 1.005 1.00 35.42 C HETATM 111 O DBB A 11 -1.866 -9.222 0.591 1.00 41.24 O HETATM 112 CB DBB A 11 -4.083 -10.654 2.562 1.00 40.54 C HETATM 113 CG DBB A 11 -3.287 -11.532 3.513 1.00 13.34 C HETATM 0 HG3 DBB A 11 -3.386 -12.575 3.214 1.00 13.34 H new HETATM 0 HG2 DBB A 11 -2.236 -11.243 3.481 1.00 13.34 H new HETATM 0 HG1 DBB A 11 -3.667 -11.408 4.527 1.00 13.34 H new HETATM 0 HB3 DBB A 11 -4.007 -9.610 2.865 1.00 40.54 H new HETATM 0 HB2 DBB A 11 -5.139 -10.921 2.602 1.00 40.54 H new HETATM 0 HA DBB A 11 -3.522 -11.884 0.857 1.00 1.22 H new ATOM 120 N CYS A 12 -1.121 -11.185 1.399 1.00 44.04 N ATOM 121 CA CYS A 12 0.283 -10.792 1.366 1.00 52.42 C ATOM 122 C CYS A 12 0.752 -10.569 -0.069 1.00 60.31 C ATOM 123 O CYS A 12 1.285 -11.477 -0.706 1.00 62.13 O ATOM 124 CB CYS A 12 1.149 -11.859 2.038 1.00 40.32 C ATOM 125 SG CYS A 12 2.919 -11.437 2.118 1.00 4.25 S ATOM 0 H CYS A 12 -1.286 -12.130 1.745 1.00 44.04 H new ATOM 0 HA CYS A 12 0.385 -9.854 1.912 1.00 52.42 H new ATOM 0 HB2 CYS A 12 0.780 -12.027 3.050 1.00 40.32 H new ATOM 0 HB3 CYS A 12 1.034 -12.798 1.497 1.00 40.32 H new ATOM 0 HG CYS A 12 3.371 -11.685 3.312 1.00 4.25 H new ATOM 130 N ALA A 13 0.550 -9.355 -0.571 1.00 34.34 N ATOM 131 CA ALA A 13 0.954 -9.013 -1.929 1.00 14.45 C ATOM 132 C ALA A 13 0.740 -7.529 -2.207 1.00 3.53 C ATOM 133 O ALA A 13 1.543 -6.918 -2.912 1.00 13.33 O ATOM 134 CB ALA A 13 0.187 -9.856 -2.936 1.00 75.01 C ATOM 0 H ALA A 13 0.109 -8.592 -0.057 1.00 34.34 H new ATOM 0 HA ALA A 13 2.018 -9.226 -2.030 1.00 14.45 H new ATOM 0 HB1 ALA A 13 0.499 -9.590 -3.946 1.00 75.01 H new ATOM 0 HB2 ALA A 13 0.393 -10.912 -2.759 1.00 75.01 H new ATOM 0 HB3 ALA A 13 -0.882 -9.672 -2.826 1.00 75.01 H new ATOM 140 N ALA A 14 -0.326 -6.979 -1.656 1.00 24.43 N ATOM 141 CA ALA A 14 -0.672 -5.579 -1.816 1.00 55.13 C ATOM 142 C ALA A 14 -1.780 -5.230 -0.725 1.00 53.33 C ATOM 143 O ALA A 14 -1.519 -4.495 0.227 1.00 42.22 O ATOM 144 CB ALA A 14 -1.209 -5.252 -3.161 1.00 23.21 C ATOM 0 H ALA A 14 -0.985 -7.499 -1.077 1.00 24.43 H new ATOM 0 HA ALA A 14 0.239 -4.994 -1.692 1.00 55.13 H new ATOM 0 HB1 ALA A 14 -1.446 -4.189 -3.210 1.00 23.21 H new ATOM 0 HB2 ALA A 14 -0.463 -5.492 -3.919 1.00 23.21 H new ATOM 0 HB3 ALA A 14 -2.112 -5.834 -3.343 1.00 23.21 H new ATOM 149 N SER A 15 -2.984 -5.758 -0.922 1.00 61.33 N ATOM 150 CA SER A 15 -4.092 -5.496 -0.012 1.00 13.21 C ATOM 151 C SER A 15 -3.643 -5.619 1.441 1.00 70.31 C ATOM 152 O SER A 15 -4.008 -4.803 2.288 1.00 73.34 O ATOM 153 CB SER A 15 -5.245 -6.464 -0.285 1.00 62.22 C ATOM 154 OG SER A 15 -5.687 -6.365 -1.628 1.00 2.11 O ATOM 0 H SER A 15 -3.217 -6.370 -1.704 1.00 61.33 H new ATOM 0 HA SER A 15 -4.436 -4.476 -0.183 1.00 13.21 H new ATOM 0 HB2 SER A 15 -4.923 -7.485 -0.079 1.00 62.22 H new ATOM 0 HB3 SER A 15 -6.073 -6.248 0.390 1.00 62.22 H new ATOM 0 HG SER A 15 -6.527 -6.859 -1.733 1.00 2.11 H new ATOM 160 N CYS A 16 -2.848 -6.646 1.722 1.00 22.03 N ATOM 161 CA CYS A 16 -2.348 -6.879 3.072 1.00 64.03 C ATOM 162 C CYS A 16 -0.831 -6.720 3.125 1.00 62.14 C ATOM 163 O CYS A 16 -0.118 -7.169 2.227 1.00 1.54 O ATOM 164 CB CYS A 16 -2.742 -8.278 3.550 1.00 42.12 C ATOM 165 SG CYS A 16 -4.504 -8.675 3.314 1.00 62.33 S ATOM 0 H CYS A 16 -2.536 -7.330 1.033 1.00 22.03 H new ATOM 0 HA CYS A 16 -2.797 -6.137 3.732 1.00 64.03 H new ATOM 0 HB2 CYS A 16 -2.140 -9.015 3.018 1.00 42.12 H new ATOM 0 HB3 CYS A 16 -2.498 -8.371 4.608 1.00 42.12 H new ATOM 0 HG CYS A 16 -4.884 -9.522 4.224 1.00 62.33 H new ATOM 170 N ALA A 17 -0.345 -6.079 4.182 1.00 12.15 N ATOM 171 CA ALA A 17 1.086 -5.863 4.354 1.00 1.40 C ATOM 172 C ALA A 17 1.847 -7.184 4.339 1.00 34.31 C ATOM 173 O ALA A 17 3.050 -7.194 4.084 1.00 42.44 O ATOM 174 CB ALA A 17 1.355 -5.111 5.650 1.00 72.44 C ATOM 0 H ALA A 17 -0.922 -5.700 4.933 1.00 12.15 H new ATOM 0 HA ALA A 17 1.440 -5.261 3.517 1.00 1.40 H new ATOM 0 HB1 ALA A 17 2.428 -4.957 5.765 1.00 72.44 H new ATOM 0 HB2 ALA A 17 0.851 -4.145 5.622 1.00 72.44 H new ATOM 0 HB3 ALA A 17 0.979 -5.692 6.492 1.00 72.44 H new ATOM 180 N ALA A 18 1.141 -8.266 4.611 1.00 42.14 N ATOM 181 CA ALA A 18 1.709 -9.602 4.634 1.00 44.41 C ATOM 182 C ALA A 18 2.534 -9.750 5.990 1.00 52.15 C ATOM 183 O ALA A 18 2.222 -10.595 6.828 1.00 22.24 O ATOM 184 CB ALA A 18 2.616 -9.879 3.492 1.00 20.34 C ATOM 0 H ALA A 18 0.144 -8.242 4.825 1.00 42.14 H new ATOM 0 HA ALA A 18 0.888 -10.315 4.561 1.00 44.41 H new ATOM 0 HB1 ALA A 18 3.004 -10.894 3.573 1.00 20.34 H new ATOM 0 HB2 ALA A 18 2.066 -9.774 2.557 1.00 20.34 H new ATOM 0 HB3 ALA A 18 3.445 -9.172 3.506 1.00 20.34 H new ATOM 189 N SER A 19 3.570 -8.930 6.138 1.00 33.51 N ATOM 190 CA SER A 19 4.421 -8.981 7.321 1.00 62.41 C ATOM 191 C SER A 19 3.792 -8.209 8.477 1.00 61.43 C ATOM 192 O SER A 19 4.024 -7.012 8.635 1.00 11.02 O ATOM 193 CB SER A 19 5.805 -8.410 7.004 1.00 33.22 C ATOM 194 OG SER A 19 6.348 -9.007 5.839 1.00 3.34 O ATOM 0 H SER A 19 3.840 -8.223 5.454 1.00 33.51 H new ATOM 0 HA SER A 19 4.525 -10.024 7.619 1.00 62.41 H new ATOM 0 HB2 SER A 19 5.734 -7.331 6.864 1.00 33.22 H new ATOM 0 HB3 SER A 19 6.474 -8.578 7.848 1.00 33.22 H new ATOM 0 HG SER A 19 7.232 -8.624 5.657 1.00 3.34 H new TER 200 SER A 19