USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=4 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+ 166:sc= -0.0552 (180deg=-0.296) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 89:sc= -0.439 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 2 4.093 -3.074 0.895 1.00 0.42 N HETATM 2 CA DPN A 2 3.638 -2.045 1.830 1.00 0.29 C HETATM 3 C DPN A 2 2.235 -1.568 1.462 1.00 0.42 C HETATM 4 O DPN A 2 1.978 -1.279 0.300 1.00 1.20 O HETATM 5 CB DPN A 2 3.776 -2.493 3.296 1.00 0.66 C HETATM 6 CG DPN A 2 5.030 -3.288 3.624 1.00 0.91 C HETATM 7 CD1 DPN A 2 6.302 -2.696 3.531 1.00 1.52 C HETATM 8 CD2 DPN A 2 4.921 -4.649 3.970 1.00 1.76 C HETATM 9 CE1 DPN A 2 7.456 -3.467 3.765 1.00 1.92 C HETATM 10 CE2 DPN A 2 6.071 -5.422 4.193 1.00 2.19 C HETATM 11 CZ DPN A 2 7.340 -4.831 4.088 1.00 1.97 C HETATM 0 HZ DPN A 2 8.235 -5.429 4.257 1.00 1.97 H new HETATM 0 HE2 DPN A 2 5.979 -6.478 4.447 1.00 2.19 H new HETATM 0 HE1 DPN A 2 8.441 -3.006 3.696 1.00 1.92 H new HETATM 0 HD2 DPN A 2 3.936 -5.105 4.065 1.00 1.76 H new HETATM 0 HD1 DPN A 2 6.394 -1.640 3.278 1.00 1.52 H new HETATM 0 HB3 DPN A 2 3.752 -1.608 3.932 1.00 0.66 H new HETATM 0 HB2 DPN A 2 2.906 -3.096 3.556 1.00 0.66 H new HETATM 0 HA DPN A 2 4.295 -1.180 1.738 1.00 0.29 H new ATOM 21 N CYS A 3 1.332 -1.377 2.426 1.00 0.34 N ATOM 22 CA CYS A 3 -0.033 -0.944 2.156 1.00 0.23 C ATOM 23 C CYS A 3 -0.228 0.515 2.575 1.00 0.28 C ATOM 24 O CYS A 3 -1.237 0.886 3.176 1.00 0.62 O ATOM 25 CB CYS A 3 -1.008 -1.900 2.840 1.00 0.40 C ATOM 26 SG CYS A 3 -1.428 -3.422 1.936 1.00 1.34 S ATOM 0 H CYS A 3 1.531 -1.520 3.416 1.00 0.34 H new ATOM 0 HA CYS A 3 -0.235 -0.980 1.085 1.00 0.23 H new ATOM 0 HB2 CYS A 3 -0.587 -2.182 3.805 1.00 0.40 H new ATOM 0 HB3 CYS A 3 -1.932 -1.358 3.041 1.00 0.40 H new ATOM 31 N TYR A 4 0.725 1.382 2.230 1.00 0.19 N ATOM 32 CA TYR A 4 0.766 2.732 2.749 1.00 0.26 C ATOM 33 C TYR A 4 -0.007 3.624 1.789 1.00 0.28 C ATOM 34 O TYR A 4 0.540 4.205 0.857 1.00 0.62 O ATOM 35 CB TYR A 4 2.212 3.177 2.961 1.00 0.36 C ATOM 36 CG TYR A 4 2.308 4.372 3.881 1.00 0.42 C ATOM 37 CD1 TYR A 4 2.230 4.182 5.272 1.00 1.86 C ATOM 38 CD2 TYR A 4 2.444 5.669 3.354 1.00 1.95 C ATOM 39 CE1 TYR A 4 2.311 5.282 6.141 1.00 1.91 C ATOM 40 CE2 TYR A 4 2.536 6.775 4.218 1.00 1.96 C ATOM 41 CZ TYR A 4 2.479 6.583 5.620 1.00 0.58 C ATOM 42 OH TYR A 4 2.587 7.638 6.476 1.00 0.67 O ATOM 0 H TYR A 4 1.483 1.160 1.585 1.00 0.19 H new ATOM 0 HA TYR A 4 0.294 2.796 3.729 1.00 0.26 H new ATOM 0 HB2 TYR A 4 2.788 2.351 3.378 1.00 0.36 H new ATOM 0 HB3 TYR A 4 2.660 3.424 1.998 1.00 0.36 H new ATOM 0 HD1 TYR A 4 2.107 3.187 5.673 1.00 1.86 H new ATOM 0 HD2 TYR A 4 2.478 5.816 2.285 1.00 1.95 H new ATOM 0 HE1 TYR A 4 2.245 5.133 7.209 1.00 1.91 H new ATOM 0 HE2 TYR A 4 2.650 7.770 3.813 1.00 1.96 H new ATOM 0 HH TYR A 4 2.699 8.465 5.963 1.00 0.67 H new HETATM 52 N DTR A 5 -1.317 3.652 1.997 1.00 0.18 N HETATM 53 CA DTR A 5 -2.269 4.408 1.199 1.00 0.14 C HETATM 54 CB DTR A 5 -3.192 5.231 2.110 1.00 0.22 C HETATM 55 CG DTR A 5 -3.835 4.527 3.276 1.00 0.27 C HETATM 56 CD1 DTR A 5 -3.178 3.993 4.331 1.00 0.33 C HETATM 57 NE1 DTR A 5 -4.075 3.506 5.256 1.00 0.39 N HETATM 58 CE2 DTR A 5 -5.374 3.729 4.861 1.00 0.37 C HETATM 59 CZ2 DTR A 5 -6.615 3.465 5.461 1.00 0.42 C HETATM 60 CH2 DTR A 5 -7.792 3.815 4.781 1.00 0.44 C HETATM 61 CZ3 DTR A 5 -7.711 4.403 3.506 1.00 0.42 C HETATM 62 CE3 DTR A 5 -6.461 4.680 2.922 1.00 0.35 C HETATM 63 CD2 DTR A 5 -5.255 4.354 3.583 1.00 0.31 C HETATM 64 C DTR A 5 -3.047 3.470 0.287 1.00 0.12 C HETATM 65 O DTR A 5 -3.429 3.856 -0.812 1.00 0.21 O HETATM 0 HZ3 DTR A 5 -8.625 4.647 2.965 1.00 0.42 H new HETATM 0 HZ2 DTR A 5 -6.664 2.994 6.443 1.00 0.42 H new HETATM 0 HH2 DTR A 5 -8.764 3.632 5.239 1.00 0.44 H new HETATM 0 HE3 DTR A 5 -6.422 5.155 1.942 1.00 0.35 H new HETATM 0 HE1 DTR A 5 -3.810 3.039 6.123 1.00 0.39 H new HETATM 0 HD1 DTR A 5 -2.094 3.954 4.434 1.00 0.33 H new HETATM 0 HB3 DTR A 5 -2.616 6.070 2.501 1.00 0.22 H new HETATM 0 HB2 DTR A 5 -3.986 5.650 1.492 1.00 0.22 H new HETATM 0 HA DTR A 5 -1.733 5.112 0.563 1.00 0.14 H new ATOM 76 N LYS A 6 -3.229 2.216 0.712 1.00 0.17 N ATOM 77 CA LYS A 6 -3.789 1.142 -0.102 1.00 0.24 C ATOM 78 C LYS A 6 -2.974 0.863 -1.362 1.00 0.20 C ATOM 79 O LYS A 6 -3.460 0.185 -2.258 1.00 0.26 O ATOM 80 CB LYS A 6 -5.261 1.402 -0.452 1.00 0.31 C ATOM 81 CG LYS A 6 -6.103 1.785 0.764 1.00 0.33 C ATOM 82 CD LYS A 6 -5.906 0.777 1.903 1.00 0.45 C ATOM 83 CE LYS A 6 -6.821 1.088 3.090 1.00 0.54 C ATOM 84 NZ LYS A 6 -8.255 1.118 2.726 1.00 1.22 N ATOM 0 H LYS A 6 -2.984 1.916 1.656 1.00 0.17 H new ATOM 0 HA LYS A 6 -3.738 0.244 0.514 1.00 0.24 H new ATOM 0 HB2 LYS A 6 -5.318 2.200 -1.193 1.00 0.31 H new ATOM 0 HB3 LYS A 6 -5.683 0.509 -0.913 1.00 0.31 H new ATOM 0 HG2 LYS A 6 -5.826 2.783 1.104 1.00 0.33 H new ATOM 0 HG3 LYS A 6 -7.156 1.824 0.485 1.00 0.33 H new ATOM 0 HD2 LYS A 6 -6.110 -0.230 1.539 1.00 0.45 H new ATOM 0 HD3 LYS A 6 -4.866 0.793 2.229 1.00 0.45 H new ATOM 0 HE2 LYS A 6 -6.665 0.339 3.867 1.00 0.54 H new ATOM 0 HE3 LYS A 6 -6.540 2.052 3.515 1.00 0.54 H new ATOM 0 HZ1 LYS A 6 -8.833 1.095 3.590 1.00 1.22 H new ATOM 0 HZ2 LYS A 6 -8.460 1.988 2.195 1.00 1.22 H new ATOM 0 HZ3 LYS A 6 -8.481 0.291 2.137 1.00 1.22 H new ATOM 98 N THR A 7 -1.723 1.324 -1.412 1.00 0.13 N ATOM 99 CA THR A 7 -0.816 1.008 -2.506 1.00 0.14 C ATOM 100 C THR A 7 -0.617 -0.512 -2.591 1.00 0.16 C ATOM 101 O THR A 7 -0.658 -1.088 -3.672 1.00 0.26 O ATOM 102 CB THR A 7 0.457 1.837 -2.311 1.00 0.16 C ATOM 103 OG1 THR A 7 1.266 1.825 -3.463 1.00 0.23 O ATOM 104 CG2 THR A 7 1.231 1.309 -1.124 1.00 0.17 C ATOM 0 H THR A 7 -1.315 1.925 -0.696 1.00 0.13 H new ATOM 0 HA THR A 7 -1.216 1.283 -3.482 1.00 0.14 H new ATOM 0 HB THR A 7 0.163 2.870 -2.126 1.00 0.16 H new ATOM 0 HG1 THR A 7 2.069 2.365 -3.305 1.00 0.23 H new ATOM 0 HG21 THR A 7 2.136 1.901 -0.988 1.00 0.17 H new ATOM 0 HG22 THR A 7 0.614 1.377 -0.228 1.00 0.17 H new ATOM 0 HG23 THR A 7 1.501 0.268 -1.300 1.00 0.17 H new ATOM 112 N CYS A 8 -0.471 -1.148 -1.421 1.00 0.21 N ATOM 113 CA CYS A 8 -0.321 -2.580 -1.198 1.00 0.17 C ATOM 114 C CYS A 8 0.575 -3.220 -2.245 1.00 0.19 C ATOM 115 O CYS A 8 0.145 -4.107 -2.981 1.00 0.38 O ATOM 116 CB CYS A 8 -1.704 -3.206 -1.134 1.00 0.26 C ATOM 117 SG CYS A 8 -2.633 -2.829 0.384 1.00 0.46 S ATOM 0 H CYS A 8 -0.454 -0.629 -0.543 1.00 0.21 H new ATOM 0 HA CYS A 8 0.182 -2.758 -0.248 1.00 0.17 H new ATOM 0 HB2 CYS A 8 -2.283 -2.866 -1.993 1.00 0.26 H new ATOM 0 HB3 CYS A 8 -1.604 -4.288 -1.225 1.00 0.26 H new ATOM 122 N THR A 9 1.810 -2.725 -2.275 1.00 0.16 N ATOM 123 CA THR A 9 2.704 -2.844 -3.409 1.00 0.17 C ATOM 124 C THR A 9 2.964 -4.298 -3.786 1.00 0.62 C ATOM 125 O THR A 9 2.865 -4.613 -4.990 1.00 1.89 O ATOM 126 CB THR A 9 4.004 -2.108 -3.090 1.00 0.69 C ATOM 127 OG1 THR A 9 4.643 -2.700 -1.982 1.00 1.56 O ATOM 128 CG2 THR A 9 3.813 -0.626 -2.779 1.00 0.33 C ATOM 129 OXT THR A 9 3.349 -5.045 -2.859 1.00 1.33 O ATOM 0 H THR A 9 2.220 -2.219 -1.490 1.00 0.16 H new ATOM 0 HA THR A 9 2.231 -2.388 -4.279 1.00 0.17 H new ATOM 0 HB THR A 9 4.609 -2.188 -3.993 1.00 0.69 H new ATOM 0 HG1 THR A 9 5.238 -3.415 -2.291 1.00 1.56 H new ATOM 0 HG21 THR A 9 4.780 -0.172 -2.563 1.00 0.33 H new ATOM 0 HG22 THR A 9 3.363 -0.129 -3.638 1.00 0.33 H new ATOM 0 HG23 THR A 9 3.159 -0.517 -1.913 1.00 0.33 H new TER 137 THR A 9 HETATM 138 CA CH4 A 0 4.550 -5.347 0.098 1.00 1.23 C HETATM 139 CB1 CH4 A 0 5.960 -5.687 0.600 1.00 1.48 C HETATM 140 NG1 CH4 A 0 6.854 -4.527 0.771 1.00 1.42 N HETATM 141 CD1 CH4 A 0 7.176 -3.834 -0.489 1.00 1.41 C HETATM 142 CE1 CH4 A 0 8.670 -3.535 -0.539 1.00 2.56 C HETATM 143 NZ1 CH4 A 0 9.415 -4.802 -0.514 1.00 2.94 N HETATM 144 CB2 CH4 A 0 3.844 -6.700 0.035 1.00 1.68 C HETATM 145 NG2 CH4 A 0 2.514 -6.557 -0.570 1.00 1.85 N HETATM 146 CD2 CH4 A 0 1.716 -7.778 -0.381 1.00 2.27 C HETATM 147 CE2 CH4 A 0 0.312 -7.430 0.105 1.00 2.92 C HETATM 148 NZ2 CH4 A 0 -0.229 -6.274 -0.630 1.00 3.99 N HETATM 149 C CH4 A 0 3.771 -4.366 0.986 1.00 0.88 C HETATM 150 O CH4 A 0 2.919 -4.765 1.779 1.00 1.12 O HETATM 0 HZ22 CH4 A 0 -1.162 -5.924 -0.414 1.00 3.99 H new HETATM 0 HZ21 CH4 A 0 0.330 -5.824 -1.355 1.00 3.99 H new HETATM 0 HZ12 CH4 A 0 10.435 -4.795 -0.541 1.00 2.94 H new HETATM 0 HZ11 CH4 A 0 8.912 -5.688 -0.469 1.00 2.94 H new HETATM 0 HE23 CH4 A 0 -0.346 -8.289 -0.026 1.00 2.92 H new HETATM 0 HE22 CH4 A 0 0.337 -7.208 1.172 1.00 2.92 H new HETATM 0 HE13 CH4 A 0 8.911 -2.975 -1.442 1.00 2.56 H new HETATM 0 HE12 CH4 A 0 8.958 -2.913 0.309 1.00 2.56 H new HETATM 0 HD23 CH4 A 0 1.656 -8.329 -1.320 1.00 2.27 H new HETATM 0 HD22 CH4 A 0 2.206 -8.431 0.341 1.00 2.27 H new HETATM 0 HD13 CH4 A 0 6.890 -4.452 -1.340 1.00 1.41 H new HETATM 0 HD12 CH4 A 0 6.606 -2.908 -0.562 1.00 1.41 H new HETATM 0 HB23 CH4 A 0 4.441 -7.402 -0.547 1.00 1.68 H new HETATM 0 HB22 CH4 A 0 3.751 -7.116 1.038 1.00 1.68 H new HETATM 0 HB13 CH4 A 0 5.875 -6.206 1.555 1.00 1.48 H new HETATM 0 HB12 CH4 A 0 6.421 -6.383 -0.101 1.00 1.48 H new HETATM 0 HG2 CH4 A 0 2.187 -5.722 -1.056 1.00 1.85 H new HETATM 0 HG1 CH4 A 0 7.216 -4.232 1.678 1.00 1.42 H new HETATM 0 HA CH4 A 0 4.606 -4.828 -0.859 1.00 1.23 H new