USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 82 hydrogens (38 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 2 DPN H2 : A 2 DPN N : A 0 CH4 C :(H bumps) USER MOD NoAdj-H: A 2 DPN H : A 2 DPN N : A 0 CH4 C :(H bumps) USER MOD NoAdj-H: A 5 DTR HN2 : A 5 DTR N : A 4 TYR C :(H bumps) USER MOD NoAdj-H: A 5 DTR H : A 5 DTR N : A 4 TYR C :(H bumps) USER MOD NoAdj-H: A 0 CH4 H : A 0 CH4 C : A 2 DPN N :(H bumps) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= -1.23 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 2 3.907 -3.172 0.789 1.00 0.42 N HETATM 2 CA DPN A 2 3.529 -2.139 1.753 1.00 0.32 C HETATM 3 C DPN A 2 2.155 -1.574 1.416 1.00 0.44 C HETATM 4 O DPN A 2 1.901 -1.245 0.264 1.00 1.22 O HETATM 5 CB DPN A 2 3.661 -2.643 3.203 1.00 0.71 C HETATM 6 CG DPN A 2 4.882 -3.502 3.474 1.00 0.94 C HETATM 7 CD1 DPN A 2 6.174 -2.949 3.405 1.00 1.43 C HETATM 8 CD2 DPN A 2 4.723 -4.874 3.745 1.00 1.85 C HETATM 9 CE1 DPN A 2 7.299 -3.770 3.601 1.00 1.82 C HETATM 10 CE2 DPN A 2 5.847 -5.692 3.946 1.00 2.27 C HETATM 11 CZ DPN A 2 7.136 -5.140 3.871 1.00 1.96 C HETATM 0 HZ DPN A 2 8.010 -5.774 4.022 1.00 1.96 H new HETATM 0 HE2 DPN A 2 5.719 -6.753 4.160 1.00 2.27 H new HETATM 0 HE1 DPN A 2 8.300 -3.343 3.543 1.00 1.82 H new HETATM 0 HD2 DPN A 2 3.723 -5.304 3.799 1.00 1.85 H new HETATM 0 HD1 DPN A 2 6.303 -1.886 3.200 1.00 1.43 H new HETATM 0 HB3 DPN A 2 3.686 -1.782 3.870 1.00 0.71 H new HETATM 0 HB2 DPN A 2 2.769 -3.216 3.455 1.00 0.71 H new HETATM 0 HA DPN A 2 4.229 -1.307 1.677 1.00 0.32 H new ATOM 21 N CYS A 3 1.276 -1.363 2.396 1.00 0.34 N ATOM 22 CA CYS A 3 -0.079 -0.897 2.147 1.00 0.25 C ATOM 23 C CYS A 3 -0.238 0.558 2.594 1.00 0.28 C ATOM 24 O CYS A 3 -1.220 0.933 3.235 1.00 0.61 O ATOM 25 CB CYS A 3 -1.056 -1.854 2.821 1.00 0.40 C ATOM 26 SG CYS A 3 -1.366 -3.416 1.940 1.00 1.35 S ATOM 0 H CYS A 3 1.488 -1.512 3.383 1.00 0.34 H new ATOM 0 HA CYS A 3 -0.299 -0.900 1.080 1.00 0.25 H new ATOM 0 HB2 CYS A 3 -0.678 -2.088 3.816 1.00 0.40 H new ATOM 0 HB3 CYS A 3 -2.007 -1.339 2.954 1.00 0.40 H new ATOM 31 N TYR A 4 0.718 1.410 2.220 1.00 0.18 N ATOM 32 CA TYR A 4 0.797 2.764 2.723 1.00 0.27 C ATOM 33 C TYR A 4 0.038 3.664 1.758 1.00 0.28 C ATOM 34 O TYR A 4 0.589 4.216 0.813 1.00 0.63 O ATOM 35 CB TYR A 4 2.260 3.169 2.912 1.00 0.37 C ATOM 36 CG TYR A 4 2.399 4.369 3.821 1.00 0.42 C ATOM 37 CD1 TYR A 4 2.458 4.181 5.214 1.00 1.60 C ATOM 38 CD2 TYR A 4 2.425 5.668 3.283 1.00 1.88 C ATOM 39 CE1 TYR A 4 2.562 5.286 6.074 1.00 1.60 C ATOM 40 CE2 TYR A 4 2.534 6.778 4.138 1.00 1.93 C ATOM 41 CZ TYR A 4 2.612 6.594 5.536 1.00 0.58 C ATOM 42 OH TYR A 4 2.729 7.678 6.353 1.00 0.68 O ATOM 0 H TYR A 4 1.456 1.171 1.558 1.00 0.18 H new ATOM 0 HA TYR A 4 0.335 2.856 3.706 1.00 0.27 H new ATOM 0 HB2 TYR A 4 2.818 2.331 3.329 1.00 0.37 H new ATOM 0 HB3 TYR A 4 2.703 3.395 1.942 1.00 0.37 H new ATOM 0 HD1 TYR A 4 2.423 3.182 5.624 1.00 1.60 H new ATOM 0 HD2 TYR A 4 2.361 5.812 2.215 1.00 1.88 H new ATOM 0 HE1 TYR A 4 2.604 5.138 7.143 1.00 1.60 H new ATOM 0 HE2 TYR A 4 2.558 7.775 3.724 1.00 1.93 H new ATOM 0 HH TYR A 4 2.749 8.495 5.812 1.00 0.68 H new HETATM 52 N DTR A 5 -1.270 3.726 1.975 1.00 0.20 N HETATM 53 CA DTR A 5 -2.217 4.470 1.156 1.00 0.14 C HETATM 54 CB DTR A 5 -3.107 5.352 2.044 1.00 0.24 C HETATM 55 CG DTR A 5 -3.736 4.713 3.253 1.00 0.31 C HETATM 56 CD1 DTR A 5 -3.061 4.221 4.318 1.00 0.40 C HETATM 57 NE1 DTR A 5 -3.942 3.778 5.277 1.00 0.49 N HETATM 58 CE2 DTR A 5 -5.248 3.991 4.897 1.00 0.43 C HETATM 59 CZ2 DTR A 5 -6.478 3.761 5.531 1.00 0.47 C HETATM 60 CH2 DTR A 5 -7.665 4.105 4.865 1.00 0.42 C HETATM 61 CZ3 DTR A 5 -7.605 4.662 3.575 1.00 0.36 C HETATM 62 CE3 DTR A 5 -6.364 4.898 2.954 1.00 0.31 C HETATM 63 CD2 DTR A 5 -5.151 4.571 3.595 1.00 0.33 C HETATM 64 C DTR A 5 -3.033 3.509 0.300 1.00 0.11 C HETATM 65 O DTR A 5 -3.414 3.844 -0.814 1.00 0.20 O HETATM 0 HZ3 DTR A 5 -8.528 4.913 3.052 1.00 0.36 H new HETATM 0 HZ2 DTR A 5 -6.512 3.321 6.528 1.00 0.47 H new HETATM 0 HH2 DTR A 5 -8.629 3.941 5.346 1.00 0.42 H new HETATM 0 HE3 DTR A 5 -6.340 5.342 1.959 1.00 0.31 H new HETATM 0 HE1 DTR A 5 -3.663 3.346 6.158 1.00 0.49 H new HETATM 0 HD1 DTR A 5 -1.975 4.181 4.403 1.00 0.40 H new HETATM 0 HB3 DTR A 5 -2.509 6.198 2.384 1.00 0.24 H new HETATM 0 HB2 DTR A 5 -3.907 5.756 1.423 1.00 0.24 H new HETATM 0 HA DTR A 5 -1.675 5.132 0.481 1.00 0.14 H new ATOM 76 N LYS A 6 -3.244 2.285 0.794 1.00 0.18 N ATOM 77 CA LYS A 6 -3.834 1.172 0.058 1.00 0.27 C ATOM 78 C LYS A 6 -3.059 0.827 -1.214 1.00 0.23 C ATOM 79 O LYS A 6 -3.578 0.125 -2.073 1.00 0.31 O ATOM 80 CB LYS A 6 -5.320 1.419 -0.255 1.00 0.36 C ATOM 81 CG LYS A 6 -6.129 1.885 0.957 1.00 0.36 C ATOM 82 CD LYS A 6 -5.799 1.073 2.214 1.00 0.51 C ATOM 83 CE LYS A 6 -6.822 1.389 3.307 1.00 0.64 C ATOM 84 NZ LYS A 6 -7.774 0.279 3.529 1.00 0.96 N ATOM 0 H LYS A 6 -2.998 2.037 1.752 1.00 0.18 H new ATOM 0 HA LYS A 6 -3.766 0.306 0.717 1.00 0.27 H new ATOM 0 HB2 LYS A 6 -5.398 2.168 -1.043 1.00 0.36 H new ATOM 0 HB3 LYS A 6 -5.759 0.500 -0.644 1.00 0.36 H new ATOM 0 HG2 LYS A 6 -5.928 2.940 1.144 1.00 0.36 H new ATOM 0 HG3 LYS A 6 -7.193 1.798 0.738 1.00 0.36 H new ATOM 0 HD2 LYS A 6 -5.812 0.007 1.986 1.00 0.51 H new ATOM 0 HD3 LYS A 6 -4.794 1.312 2.561 1.00 0.51 H new ATOM 0 HE2 LYS A 6 -6.299 1.606 4.238 1.00 0.64 H new ATOM 0 HE3 LYS A 6 -7.374 2.288 3.034 1.00 0.64 H new ATOM 0 HZ1 LYS A 6 -8.446 0.542 4.278 1.00 0.96 H new ATOM 0 HZ2 LYS A 6 -8.294 0.087 2.649 1.00 0.96 H new ATOM 0 HZ3 LYS A 6 -7.252 -0.574 3.816 1.00 0.96 H new ATOM 98 N THR A 7 -1.808 1.276 -1.319 1.00 0.13 N ATOM 99 CA THR A 7 -0.943 0.979 -2.449 1.00 0.13 C ATOM 100 C THR A 7 -0.732 -0.531 -2.570 1.00 0.14 C ATOM 101 O THR A 7 -0.870 -1.074 -3.660 1.00 0.33 O ATOM 102 CB THR A 7 0.320 1.836 -2.324 1.00 0.16 C ATOM 103 OG1 THR A 7 1.110 1.799 -3.491 1.00 0.23 O ATOM 104 CG2 THR A 7 1.143 1.375 -1.145 1.00 0.19 C ATOM 0 H THR A 7 -1.367 1.863 -0.611 1.00 0.13 H new ATOM 0 HA THR A 7 -1.393 1.252 -3.403 1.00 0.13 H new ATOM 0 HB THR A 7 -0.004 2.866 -2.175 1.00 0.16 H new ATOM 0 HG1 THR A 7 1.903 2.361 -3.367 1.00 0.23 H new ATOM 0 HG21 THR A 7 2.039 1.990 -1.064 1.00 0.19 H new ATOM 0 HG22 THR A 7 0.555 1.468 -0.232 1.00 0.19 H new ATOM 0 HG23 THR A 7 1.430 0.333 -1.287 1.00 0.19 H new ATOM 112 N CYS A 8 -0.463 -1.188 -1.438 1.00 0.20 N ATOM 113 CA CYS A 8 -0.241 -2.618 -1.282 1.00 0.17 C ATOM 114 C CYS A 8 0.615 -3.155 -2.418 1.00 0.14 C ATOM 115 O CYS A 8 0.111 -3.844 -3.299 1.00 0.19 O ATOM 116 CB CYS A 8 -1.573 -3.331 -1.159 1.00 0.21 C ATOM 117 SG CYS A 8 -2.541 -2.926 0.330 1.00 0.39 S ATOM 0 H CYS A 8 -0.391 -0.695 -0.548 1.00 0.20 H new ATOM 0 HA CYS A 8 0.315 -2.807 -0.364 1.00 0.17 H new ATOM 0 HB2 CYS A 8 -2.174 -3.096 -2.037 1.00 0.21 H new ATOM 0 HB3 CYS A 8 -1.393 -4.406 -1.174 1.00 0.21 H new ATOM 122 N THR A 9 1.885 -2.754 -2.363 1.00 0.17 N ATOM 123 CA THR A 9 2.876 -2.902 -3.418 1.00 0.20 C ATOM 124 C THR A 9 3.365 -4.348 -3.609 1.00 0.49 C ATOM 125 O THR A 9 4.604 -4.511 -3.702 1.00 1.28 O ATOM 126 CB THR A 9 4.046 -1.955 -3.112 1.00 0.68 C ATOM 127 OG1 THR A 9 4.810 -2.422 -2.023 1.00 1.53 O ATOM 128 CG2 THR A 9 3.638 -0.536 -2.750 1.00 0.31 C ATOM 129 OXT THR A 9 2.530 -5.270 -3.643 1.00 1.46 O ATOM 0 H THR A 9 2.266 -2.294 -1.536 1.00 0.17 H new ATOM 0 HA THR A 9 2.404 -2.640 -4.365 1.00 0.20 H new ATOM 0 HB THR A 9 4.608 -1.938 -4.046 1.00 0.68 H new ATOM 0 HG1 THR A 9 5.549 -1.801 -1.851 1.00 1.53 H new ATOM 0 HG21 THR A 9 4.529 0.059 -2.551 1.00 0.31 H new ATOM 0 HG22 THR A 9 3.084 -0.094 -3.578 1.00 0.31 H new ATOM 0 HG23 THR A 9 3.008 -0.554 -1.861 1.00 0.31 H new TER 137 THR A 9 HETATM 138 CA CH4 A 0 4.112 -5.456 -0.092 1.00 1.19 C HETATM 139 CB1 CH4 A 0 5.584 -5.759 0.272 1.00 1.41 C HETATM 140 NG1 CH4 A 0 6.465 -4.612 0.566 1.00 1.31 N HETATM 141 CD1 CH4 A 0 7.122 -4.026 -0.610 1.00 1.36 C HETATM 142 CE1 CH4 A 0 8.199 -4.964 -1.141 1.00 2.17 C HETATM 143 NZ1 CH4 A 0 8.965 -4.316 -2.218 1.00 2.71 N HETATM 144 CB2 CH4 A 0 3.573 -6.888 0.106 1.00 1.66 C HETATM 145 NG2 CH4 A 0 2.112 -7.043 0.015 1.00 1.89 N HETATM 146 CD2 CH4 A 0 1.646 -7.313 -1.350 1.00 2.39 C HETATM 147 CE2 CH4 A 0 0.241 -7.903 -1.305 1.00 3.07 C HETATM 148 NZ2 CH4 A 0 -0.666 -7.033 -0.537 1.00 3.91 N HETATM 149 C CH4 A 0 3.414 -4.413 0.798 1.00 0.90 C HETATM 150 O CH4 A 0 2.453 -4.716 1.506 1.00 1.21 O HETATM 0 HZ22 CH4 A 0 -1.645 -7.295 -0.418 1.00 3.91 H new HETATM 0 HZ21 CH4 A 0 -0.316 -6.168 -0.124 1.00 3.91 H new HETATM 0 HZ12 CH4 A 0 9.725 -4.819 -2.677 1.00 2.71 H new HETATM 0 HZ11 CH4 A 0 8.736 -3.364 -2.505 1.00 2.71 H new HETATM 0 HE23 CH4 A 0 -0.139 -8.028 -2.319 1.00 3.07 H new HETATM 0 HE22 CH4 A 0 0.272 -8.894 -0.852 1.00 3.07 H new HETATM 0 HE13 CH4 A 0 8.870 -5.251 -0.332 1.00 2.17 H new HETATM 0 HE12 CH4 A 0 7.740 -5.880 -1.514 1.00 2.17 H new HETATM 0 HD23 CH4 A 0 1.646 -6.392 -1.934 1.00 2.39 H new HETATM 0 HD22 CH4 A 0 2.326 -8.005 -1.847 1.00 2.39 H new HETATM 0 HD13 CH4 A 0 6.384 -3.833 -1.388 1.00 1.36 H new HETATM 0 HD12 CH4 A 0 7.565 -3.066 -0.346 1.00 1.36 H new HETATM 0 HB23 CH4 A 0 4.035 -7.536 -0.639 1.00 1.66 H new HETATM 0 HB22 CH4 A 0 3.897 -7.245 1.083 1.00 1.66 H new HETATM 0 HB13 CH4 A 0 5.587 -6.416 1.142 1.00 1.41 H new HETATM 0 HB12 CH4 A 0 6.025 -6.319 -0.552 1.00 1.41 H new HETATM 0 HG2 CH4 A 0 1.488 -6.970 0.818 1.00 1.89 H new HETATM 0 HG1 CH4 A 0 6.606 -4.255 1.511 1.00 1.31 H new HETATM 0 HA CH4 A 0 3.958 -4.994 -1.067 1.00 1.19 H new