USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, 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 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 -31:sc= -0.483 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 2 4.704 -2.154 1.158 1.00 1.33 N HETATM 2 CA DPN A 2 3.606 -2.359 2.100 1.00 0.58 C HETATM 3 C DPN A 2 2.380 -1.566 1.643 1.00 0.43 C HETATM 4 O DPN A 2 2.438 -0.814 0.671 1.00 1.23 O HETATM 5 CB DPN A 2 3.268 -3.859 2.269 1.00 1.93 C HETATM 6 CG DPN A 2 4.179 -4.840 1.561 1.00 2.76 C HETATM 7 CD1 DPN A 2 5.103 -5.620 2.279 1.00 3.21 C HETATM 8 CD2 DPN A 2 4.094 -4.969 0.166 1.00 4.11 C HETATM 9 CE1 DPN A 2 5.930 -6.531 1.601 1.00 3.91 C HETATM 10 CE2 DPN A 2 4.927 -5.869 -0.512 1.00 5.12 C HETATM 11 CZ DPN A 2 5.842 -6.658 0.203 1.00 4.68 C HETATM 0 HZ DPN A 2 6.482 -7.366 -0.323 1.00 4.68 H new HETATM 0 HE2 DPN A 2 4.864 -5.957 -1.597 1.00 5.12 H new HETATM 0 HE1 DPN A 2 6.641 -7.140 2.159 1.00 3.91 H new HETATM 0 HD2 DPN A 2 3.377 -4.367 -0.392 1.00 4.11 H new HETATM 0 HD1 DPN A 2 5.178 -5.518 3.362 1.00 3.21 H new HETATM 0 HB3 DPN A 2 3.276 -4.093 3.334 1.00 1.93 H new HETATM 0 HB2 DPN A 2 2.250 -4.022 1.915 1.00 1.93 H new HETATM 0 HA DPN A 2 3.921 -1.994 3.078 1.00 0.58 H new HETATM 0 H DPN A 2 4.573 -1.552 0.345 1.00 1.33 H new ATOM 21 N CYS A 3 1.244 -1.734 2.328 1.00 0.48 N ATOM 22 CA CYS A 3 -0.006 -1.106 1.913 1.00 0.35 C ATOM 23 C CYS A 3 -0.126 0.309 2.484 1.00 0.36 C ATOM 24 O CYS A 3 -1.023 0.620 3.267 1.00 0.54 O ATOM 25 CB CYS A 3 -1.199 -1.991 2.286 1.00 0.54 C ATOM 26 SG CYS A 3 -2.610 -1.849 1.154 1.00 1.78 S ATOM 0 H CYS A 3 1.169 -2.301 3.173 1.00 0.48 H new ATOM 0 HA CYS A 3 -0.005 -1.005 0.828 1.00 0.35 H new ATOM 0 HB2 CYS A 3 -0.872 -3.030 2.313 1.00 0.54 H new ATOM 0 HB3 CYS A 3 -1.528 -1.734 3.293 1.00 0.54 H new ATOM 31 N TYR A 4 0.767 1.200 2.063 1.00 0.36 N ATOM 32 CA TYR A 4 0.914 2.509 2.660 1.00 0.41 C ATOM 33 C TYR A 4 0.190 3.512 1.774 1.00 0.36 C ATOM 34 O TYR A 4 0.777 4.178 0.928 1.00 0.62 O ATOM 35 CB TYR A 4 2.398 2.819 2.865 1.00 0.52 C ATOM 36 CG TYR A 4 2.592 3.936 3.861 1.00 0.59 C ATOM 37 CD1 TYR A 4 2.518 3.652 5.236 1.00 2.08 C ATOM 38 CD2 TYR A 4 2.774 5.257 3.421 1.00 1.82 C ATOM 39 CE1 TYR A 4 2.624 4.689 6.176 1.00 2.19 C ATOM 40 CE2 TYR A 4 2.885 6.301 4.356 1.00 1.77 C ATOM 41 CZ TYR A 4 2.806 6.021 5.741 1.00 0.76 C ATOM 42 OH TYR A 4 2.882 7.021 6.662 1.00 0.88 O ATOM 0 H TYR A 4 1.411 1.025 1.291 1.00 0.36 H new ATOM 0 HA TYR A 4 0.462 2.559 3.651 1.00 0.41 H new ATOM 0 HB2 TYR A 4 2.914 1.924 3.214 1.00 0.52 H new ATOM 0 HB3 TYR A 4 2.849 3.096 1.912 1.00 0.52 H new ATOM 0 HD1 TYR A 4 2.379 2.634 5.570 1.00 2.08 H new ATOM 0 HD2 TYR A 4 2.829 5.471 2.364 1.00 1.82 H new ATOM 0 HE1 TYR A 4 2.566 4.469 7.232 1.00 2.19 H new ATOM 0 HE2 TYR A 4 3.030 7.316 4.017 1.00 1.77 H new ATOM 0 HH TYR A 4 3.009 7.878 6.204 1.00 0.88 H new HETATM 52 N DTR A 5 -1.129 3.545 1.938 1.00 0.21 N HETATM 53 CA DTR A 5 -2.037 4.405 1.185 1.00 0.20 C HETATM 54 CB DTR A 5 -2.824 5.320 2.132 1.00 0.33 C HETATM 55 CG DTR A 5 -3.529 4.670 3.289 1.00 0.33 C HETATM 56 CD1 DTR A 5 -2.920 4.045 4.322 1.00 0.34 C HETATM 57 NE1 DTR A 5 -3.858 3.624 5.239 1.00 0.41 N HETATM 58 CE2 DTR A 5 -5.130 3.995 4.864 1.00 0.45 C HETATM 59 CZ2 DTR A 5 -6.385 3.849 5.474 1.00 0.54 C HETATM 60 CH2 DTR A 5 -7.522 4.357 4.828 1.00 0.60 C HETATM 61 CZ3 DTR A 5 -7.390 4.990 3.579 1.00 0.59 C HETATM 62 CE3 DTR A 5 -6.123 5.137 2.981 1.00 0.50 C HETATM 63 CD2 DTR A 5 -4.957 4.647 3.607 1.00 0.41 C HETATM 64 C DTR A 5 -2.960 3.571 0.303 1.00 0.14 C HETATM 65 O DTR A 5 -3.339 4.003 -0.779 1.00 0.22 O HETATM 0 HZ3 DTR A 5 -8.275 5.370 3.069 1.00 0.59 H new HETATM 0 HZ2 DTR A 5 -6.475 3.347 6.437 1.00 0.54 H new HETATM 0 HH2 DTR A 5 -8.504 4.262 5.292 1.00 0.60 H new HETATM 0 HE3 DTR A 5 -6.042 5.639 2.017 1.00 0.50 H new HETATM 0 HE1 DTR A 5 -3.638 3.103 6.088 1.00 0.41 H new HETATM 0 HD1 DTR A 5 -1.844 3.896 4.415 1.00 0.34 H new HETATM 0 HB3 DTR A 5 -2.135 6.065 2.532 1.00 0.33 H new HETATM 0 HB2 DTR A 5 -3.567 5.857 1.542 1.00 0.33 H new HETATM 0 HA DTR A 5 -1.449 5.045 0.527 1.00 0.20 H new ATOM 76 N LYS A 6 -3.271 2.342 0.731 1.00 0.17 N ATOM 77 CA LYS A 6 -3.966 1.330 -0.060 1.00 0.26 C ATOM 78 C LYS A 6 -3.212 0.977 -1.341 1.00 0.26 C ATOM 79 O LYS A 6 -3.772 0.352 -2.232 1.00 0.35 O ATOM 80 CB LYS A 6 -5.420 1.718 -0.367 1.00 0.37 C ATOM 81 CG LYS A 6 -6.206 2.203 0.853 1.00 0.44 C ATOM 82 CD LYS A 6 -5.921 1.373 2.110 1.00 0.60 C ATOM 83 CE LYS A 6 -7.006 1.654 3.151 1.00 0.71 C ATOM 84 NZ LYS A 6 -8.064 0.622 3.147 1.00 0.89 N ATOM 0 H LYS A 6 -3.036 2.018 1.669 1.00 0.17 H new ATOM 0 HA LYS A 6 -3.994 0.435 0.562 1.00 0.26 H new ATOM 0 HB2 LYS A 6 -5.424 2.502 -1.124 1.00 0.37 H new ATOM 0 HB3 LYS A 6 -5.932 0.857 -0.797 1.00 0.37 H new ATOM 0 HG2 LYS A 6 -5.958 3.246 1.048 1.00 0.44 H new ATOM 0 HG3 LYS A 6 -7.273 2.164 0.631 1.00 0.44 H new ATOM 0 HD2 LYS A 6 -5.902 0.311 1.864 1.00 0.60 H new ATOM 0 HD3 LYS A 6 -4.940 1.624 2.512 1.00 0.60 H new ATOM 0 HE2 LYS A 6 -6.553 1.704 4.141 1.00 0.71 H new ATOM 0 HE3 LYS A 6 -7.451 2.629 2.955 1.00 0.71 H new ATOM 0 HZ1 LYS A 6 -8.777 0.853 3.868 1.00 0.89 H new ATOM 0 HZ2 LYS A 6 -8.515 0.591 2.211 1.00 0.89 H new ATOM 0 HZ3 LYS A 6 -7.645 -0.306 3.360 1.00 0.89 H new ATOM 98 N THR A 7 -1.929 1.329 -1.416 1.00 0.19 N ATOM 99 CA THR A 7 -1.087 1.009 -2.552 1.00 0.24 C ATOM 100 C THR A 7 -0.921 -0.504 -2.688 1.00 0.28 C ATOM 101 O THR A 7 -0.864 -0.999 -3.806 1.00 0.35 O ATOM 102 CB THR A 7 0.230 1.786 -2.421 1.00 0.23 C ATOM 103 OG1 THR A 7 1.028 1.691 -3.576 1.00 0.27 O ATOM 104 CG2 THR A 7 1.005 1.287 -1.221 1.00 0.24 C ATOM 0 H THR A 7 -1.448 1.848 -0.681 1.00 0.19 H new ATOM 0 HA THR A 7 -1.550 1.324 -3.487 1.00 0.24 H new ATOM 0 HB THR A 7 -0.027 2.837 -2.289 1.00 0.23 H new ATOM 0 HG1 THR A 7 1.854 2.202 -3.446 1.00 0.27 H new ATOM 0 HG21 THR A 7 1.939 1.843 -1.134 1.00 0.24 H new ATOM 0 HG22 THR A 7 0.411 1.432 -0.319 1.00 0.24 H new ATOM 0 HG23 THR A 7 1.224 0.226 -1.345 1.00 0.24 H new ATOM 112 N CYS A 8 -0.856 -1.207 -1.546 1.00 0.31 N ATOM 113 CA CYS A 8 -0.513 -2.620 -1.407 1.00 0.24 C ATOM 114 C CYS A 8 0.473 -3.045 -2.488 1.00 0.22 C ATOM 115 O CYS A 8 0.104 -3.737 -3.436 1.00 0.31 O ATOM 116 CB CYS A 8 -1.782 -3.469 -1.411 1.00 0.31 C ATOM 117 SG CYS A 8 -2.662 -3.646 0.177 1.00 0.62 S ATOM 0 H CYS A 8 -1.054 -0.773 -0.645 1.00 0.31 H new ATOM 0 HA CYS A 8 -0.016 -2.777 -0.450 1.00 0.24 H new ATOM 0 HB2 CYS A 8 -2.474 -3.041 -2.136 1.00 0.31 H new ATOM 0 HB3 CYS A 8 -1.522 -4.466 -1.768 1.00 0.31 H new ATOM 122 N THR A 9 1.711 -2.571 -2.337 1.00 0.25 N ATOM 123 CA THR A 9 2.777 -2.861 -3.278 1.00 0.22 C ATOM 124 C THR A 9 3.248 -4.312 -3.168 1.00 0.61 C ATOM 125 O THR A 9 4.424 -4.530 -3.534 1.00 1.24 O ATOM 126 CB THR A 9 3.948 -1.896 -3.045 1.00 0.68 C ATOM 127 OG1 THR A 9 4.680 -2.261 -1.892 1.00 1.58 O ATOM 128 CG2 THR A 9 3.525 -0.438 -2.911 1.00 0.37 C ATOM 129 OXT THR A 9 2.510 -5.149 -2.606 1.00 1.50 O ATOM 0 H THR A 9 1.995 -1.977 -1.558 1.00 0.25 H new ATOM 0 HA THR A 9 2.388 -2.722 -4.287 1.00 0.22 H new ATOM 0 HB THR A 9 4.568 -1.979 -3.937 1.00 0.68 H new ATOM 0 HG1 THR A 9 4.078 -2.678 -1.241 1.00 1.58 H new ATOM 0 HG21 THR A 9 4.406 0.183 -2.748 1.00 0.37 H new ATOM 0 HG22 THR A 9 3.020 -0.120 -3.823 1.00 0.37 H new ATOM 0 HG23 THR A 9 2.846 -0.333 -2.065 1.00 0.37 H new TER 137 THR A 9 HETATM 138 CA CH4 A 0 7.034 -1.961 0.438 1.00 4.66 C HETATM 139 CB1 CH4 A 0 7.465 -0.488 0.464 1.00 5.79 C HETATM 140 NG1 CH4 A 0 6.336 0.465 0.461 1.00 5.28 N HETATM 141 CD1 CH4 A 0 5.862 0.777 -0.895 1.00 5.33 C HETATM 142 CE1 CH4 A 0 6.432 2.114 -1.353 1.00 7.12 C HETATM 143 NZ1 CH4 A 0 7.895 2.103 -1.218 1.00 7.22 N HETATM 144 CB2 CH4 A 0 8.347 -2.732 0.658 1.00 6.57 C HETATM 145 NG2 CH4 A 0 8.177 -4.195 0.781 1.00 6.90 N HETATM 146 CD2 CH4 A 0 8.456 -4.925 -0.470 1.00 7.85 C HETATM 147 CE2 CH4 A 0 9.912 -4.763 -0.901 1.00 10.01 C HETATM 148 NZ2 CH4 A 0 10.807 -5.074 0.224 1.00 10.90 N HETATM 149 C CH4 A 0 5.986 -2.252 1.515 1.00 3.37 C HETATM 150 O CH4 A 0 6.328 -2.542 2.658 1.00 4.38 O HETATM 0 HZ22 CH4 A 0 11.818 -5.014 0.103 1.00 10.90 H new HETATM 0 HZ21 CH4 A 0 10.417 -5.350 1.125 1.00 10.90 H new HETATM 0 HZ12 CH4 A 0 8.438 2.925 -1.482 1.00 7.22 H new HETATM 0 HZ11 CH4 A 0 8.368 1.273 -0.860 1.00 7.22 H new HETATM 0 HE23 CH4 A 0 10.127 -5.424 -1.741 1.00 10.01 H new HETATM 0 HE22 CH4 A 0 10.087 -3.743 -1.245 1.00 10.01 H new HETATM 0 HE13 CH4 A 0 6.155 2.302 -2.390 1.00 7.12 H new HETATM 0 HE12 CH4 A 0 6.009 2.923 -0.758 1.00 7.12 H new HETATM 0 HD23 CH4 A 0 8.232 -5.983 -0.333 1.00 7.85 H new HETATM 0 HD22 CH4 A 0 7.799 -4.560 -1.260 1.00 7.85 H new HETATM 0 HD13 CH4 A 0 6.164 -0.011 -1.585 1.00 5.33 H new HETATM 0 HD12 CH4 A 0 4.773 0.813 -0.909 1.00 5.33 H new HETATM 0 HB23 CH4 A 0 9.021 -2.524 -0.173 1.00 6.57 H new HETATM 0 HB22 CH4 A 0 8.829 -2.356 1.561 1.00 6.57 H new HETATM 0 HB13 CH4 A 0 8.073 -0.313 1.351 1.00 5.79 H new HETATM 0 HB12 CH4 A 0 8.098 -0.289 -0.401 1.00 5.79 H new HETATM 0 HG2 CH4 A 0 7.894 -4.655 1.646 1.00 6.90 H new HETATM 0 HG1 CH4 A 0 5.930 0.863 1.308 1.00 5.28 H new HETATM 0 HA CH4 A 0 6.549 -2.251 -0.494 1.00 4.66 H new