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 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 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 -41:sc= 0.811 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 2 3.751 -3.260 0.852 1.00 0.49 N HETATM 2 CA DPN A 2 3.456 -2.137 1.734 1.00 0.36 C HETATM 3 C DPN A 2 2.084 -1.595 1.398 1.00 0.48 C HETATM 4 O DPN A 2 1.821 -1.368 0.228 1.00 1.26 O HETATM 5 CB DPN A 2 3.642 -2.499 3.213 1.00 0.69 C HETATM 6 CG DPN A 2 4.918 -3.256 3.522 1.00 0.89 C HETATM 7 CD1 DPN A 2 6.167 -2.615 3.426 1.00 1.51 C HETATM 8 CD2 DPN A 2 4.859 -4.619 3.867 1.00 1.74 C HETATM 9 CE1 DPN A 2 7.350 -3.332 3.681 1.00 1.92 C HETATM 10 CE2 DPN A 2 6.040 -5.337 4.120 1.00 2.15 C HETATM 11 CZ DPN A 2 7.286 -4.693 4.032 1.00 1.95 C HETATM 0 HZ DPN A 2 8.202 -5.247 4.236 1.00 1.95 H new HETATM 0 HE2 DPN A 2 5.990 -6.393 4.384 1.00 2.15 H new HETATM 0 HE1 DPN A 2 8.316 -2.833 3.607 1.00 1.92 H new HETATM 0 HD2 DPN A 2 3.893 -5.120 3.938 1.00 1.74 H new HETATM 0 HD1 DPN A 2 6.218 -1.561 3.154 1.00 1.51 H new HETATM 0 HB3 DPN A 2 3.627 -1.582 3.802 1.00 0.69 H new HETATM 0 HB2 DPN A 2 2.792 -3.099 3.536 1.00 0.69 H new HETATM 0 HA DPN A 2 4.176 -1.337 1.565 1.00 0.36 H new ATOM 21 N CYS A 3 1.229 -1.307 2.378 1.00 0.36 N ATOM 22 CA CYS A 3 -0.121 -0.838 2.114 1.00 0.27 C ATOM 23 C CYS A 3 -0.269 0.625 2.527 1.00 0.35 C ATOM 24 O CYS A 3 -1.290 1.045 3.074 1.00 0.75 O ATOM 25 CB CYS A 3 -1.108 -1.774 2.802 1.00 0.43 C ATOM 26 SG CYS A 3 -1.413 -3.367 1.976 1.00 1.32 S ATOM 0 H CYS A 3 1.455 -1.393 3.369 1.00 0.36 H new ATOM 0 HA CYS A 3 -0.339 -0.863 1.046 1.00 0.27 H new ATOM 0 HB2 CYS A 3 -0.745 -1.975 3.810 1.00 0.43 H new ATOM 0 HB3 CYS A 3 -2.060 -1.253 2.904 1.00 0.43 H new ATOM 31 N TYR A 4 0.749 1.430 2.223 1.00 0.19 N ATOM 32 CA TYR A 4 0.835 2.797 2.687 1.00 0.30 C ATOM 33 C TYR A 4 0.057 3.670 1.714 1.00 0.31 C ATOM 34 O TYR A 4 0.582 4.165 0.724 1.00 0.70 O ATOM 35 CB TYR A 4 2.298 3.216 2.838 1.00 0.42 C ATOM 36 CG TYR A 4 2.443 4.427 3.730 1.00 0.48 C ATOM 37 CD1 TYR A 4 2.500 4.256 5.125 1.00 1.53 C ATOM 38 CD2 TYR A 4 2.467 5.719 3.176 1.00 1.96 C ATOM 39 CE1 TYR A 4 2.596 5.373 5.969 1.00 1.53 C ATOM 40 CE2 TYR A 4 2.572 6.843 4.015 1.00 2.02 C ATOM 41 CZ TYR A 4 2.643 6.673 5.418 1.00 0.64 C ATOM 42 OH TYR A 4 2.751 7.748 6.249 1.00 0.73 O ATOM 0 H TYR A 4 1.537 1.141 1.644 1.00 0.19 H new ATOM 0 HA TYR A 4 0.392 2.909 3.677 1.00 0.30 H new ATOM 0 HB2 TYR A 4 2.873 2.388 3.252 1.00 0.42 H new ATOM 0 HB3 TYR A 4 2.717 3.435 1.856 1.00 0.42 H new ATOM 0 HD1 TYR A 4 2.470 3.263 5.548 1.00 1.53 H new ATOM 0 HD2 TYR A 4 2.405 5.848 2.106 1.00 1.96 H new ATOM 0 HE1 TYR A 4 2.634 5.239 7.040 1.00 1.53 H new ATOM 0 HE2 TYR A 4 2.598 7.835 3.589 1.00 2.02 H new ATOM 0 HH TYR A 4 2.772 8.571 5.718 1.00 0.73 H new HETATM 52 N DTR A 5 -1.239 3.776 1.980 1.00 0.23 N HETATM 53 CA DTR A 5 -2.205 4.478 1.148 1.00 0.15 C HETATM 54 CB DTR A 5 -3.104 5.367 2.019 1.00 0.26 C HETATM 55 CG DTR A 5 -3.721 4.748 3.245 1.00 0.33 C HETATM 56 CD1 DTR A 5 -3.041 4.296 4.323 1.00 0.46 C HETATM 57 NE1 DTR A 5 -3.919 3.867 5.294 1.00 0.55 N HETATM 58 CE2 DTR A 5 -5.227 4.048 4.904 1.00 0.47 C HETATM 59 CZ2 DTR A 5 -6.457 3.819 5.541 1.00 0.51 C HETATM 60 CH2 DTR A 5 -7.646 4.128 4.863 1.00 0.43 C HETATM 61 CZ3 DTR A 5 -7.588 4.644 3.556 1.00 0.36 C HETATM 62 CE3 DTR A 5 -6.350 4.882 2.933 1.00 0.31 C HETATM 63 CD2 DTR A 5 -5.133 4.595 3.589 1.00 0.34 C HETATM 64 C DTR A 5 -3.006 3.478 0.324 1.00 0.12 C HETATM 65 O DTR A 5 -3.426 3.783 -0.786 1.00 0.23 O HETATM 0 HZ3 DTR A 5 -8.512 4.862 3.020 1.00 0.36 H new HETATM 0 HZ2 DTR A 5 -6.488 3.406 6.549 1.00 0.51 H new HETATM 0 HH2 DTR A 5 -8.610 3.969 5.347 1.00 0.43 H new HETATM 0 HE3 DTR A 5 -6.329 5.296 1.925 1.00 0.31 H new HETATM 0 HE1 DTR A 5 -3.636 3.466 6.188 1.00 0.55 H new HETATM 0 HD1 DTR A 5 -1.955 4.274 4.411 1.00 0.46 H new HETATM 0 HB3 DTR A 5 -2.517 6.229 2.337 1.00 0.26 H new HETATM 0 HB2 DTR A 5 -3.911 5.745 1.392 1.00 0.26 H new HETATM 0 HA DTR A 5 -1.682 5.132 0.450 1.00 0.15 H new HETATM 0 H DTR A 5 -1.237 3.919 2.990 1.00 0.23 H new ATOM 76 N LYS A 6 -3.168 2.256 0.839 1.00 0.23 N ATOM 77 CA LYS A 6 -3.734 1.114 0.134 1.00 0.36 C ATOM 78 C LYS A 6 -2.969 0.764 -1.144 1.00 0.32 C ATOM 79 O LYS A 6 -3.480 0.026 -1.978 1.00 0.42 O ATOM 80 CB LYS A 6 -5.231 1.302 -0.158 1.00 0.48 C ATOM 81 CG LYS A 6 -6.043 1.795 1.042 1.00 0.45 C ATOM 82 CD LYS A 6 -5.649 1.097 2.350 1.00 0.65 C ATOM 83 CE LYS A 6 -6.725 1.361 3.404 1.00 0.71 C ATOM 84 NZ LYS A 6 -7.807 0.356 3.366 1.00 0.89 N ATOM 0 H LYS A 6 -2.896 2.032 1.796 1.00 0.23 H new ATOM 0 HA LYS A 6 -3.627 0.266 0.811 1.00 0.36 H new ATOM 0 HB2 LYS A 6 -5.344 2.013 -0.977 1.00 0.48 H new ATOM 0 HB3 LYS A 6 -5.646 0.354 -0.499 1.00 0.48 H new ATOM 0 HG2 LYS A 6 -5.904 2.870 1.153 1.00 0.45 H new ATOM 0 HG3 LYS A 6 -7.103 1.629 0.851 1.00 0.45 H new ATOM 0 HD2 LYS A 6 -5.539 0.025 2.186 1.00 0.65 H new ATOM 0 HD3 LYS A 6 -4.684 1.467 2.697 1.00 0.65 H new ATOM 0 HE2 LYS A 6 -6.268 1.362 4.394 1.00 0.71 H new ATOM 0 HE3 LYS A 6 -7.148 2.353 3.247 1.00 0.71 H new ATOM 0 HZ1 LYS A 6 -8.512 0.577 4.098 1.00 0.89 H new ATOM 0 HZ2 LYS A 6 -8.262 0.371 2.431 1.00 0.89 H new ATOM 0 HZ3 LYS A 6 -7.410 -0.589 3.542 1.00 0.89 H new ATOM 98 N THR A 7 -1.727 1.234 -1.282 1.00 0.18 N ATOM 99 CA THR A 7 -0.878 0.927 -2.429 1.00 0.13 C ATOM 100 C THR A 7 -0.640 -0.572 -2.586 1.00 0.15 C ATOM 101 O THR A 7 -0.439 -1.021 -3.708 1.00 0.35 O ATOM 102 CB THR A 7 0.410 1.741 -2.317 1.00 0.13 C ATOM 103 OG1 THR A 7 1.154 1.690 -3.514 1.00 0.20 O ATOM 104 CG2 THR A 7 1.217 1.197 -1.160 1.00 0.18 C ATOM 0 H THR A 7 -1.282 1.842 -0.595 1.00 0.18 H new ATOM 0 HA THR A 7 -1.386 1.218 -3.349 1.00 0.13 H new ATOM 0 HB THR A 7 0.164 2.788 -2.140 1.00 0.13 H new ATOM 0 HG1 THR A 7 1.972 2.221 -3.414 1.00 0.20 H new ATOM 0 HG21 THR A 7 2.142 1.765 -1.063 1.00 0.18 H new ATOM 0 HG22 THR A 7 0.639 1.285 -0.240 1.00 0.18 H new ATOM 0 HG23 THR A 7 1.453 0.148 -1.342 1.00 0.18 H new ATOM 112 N CYS A 8 -0.608 -1.284 -1.455 1.00 0.14 N ATOM 113 CA CYS A 8 -0.329 -2.700 -1.274 1.00 0.13 C ATOM 114 C CYS A 8 0.548 -3.234 -2.400 1.00 0.12 C ATOM 115 O CYS A 8 0.073 -4.004 -3.233 1.00 0.19 O ATOM 116 CB CYS A 8 -1.658 -3.427 -1.125 1.00 0.19 C ATOM 117 SG CYS A 8 -2.609 -2.958 0.359 1.00 0.37 S ATOM 0 H CYS A 8 -0.796 -0.833 -0.560 1.00 0.14 H new ATOM 0 HA CYS A 8 0.251 -2.872 -0.367 1.00 0.13 H new ATOM 0 HB2 CYS A 8 -2.266 -3.232 -2.008 1.00 0.19 H new ATOM 0 HB3 CYS A 8 -1.470 -4.500 -1.098 1.00 0.19 H new ATOM 122 N THR A 9 1.801 -2.759 -2.433 1.00 0.17 N ATOM 123 CA THR A 9 2.642 -2.907 -3.620 1.00 0.28 C ATOM 124 C THR A 9 3.740 -3.954 -3.430 1.00 0.75 C ATOM 125 O THR A 9 4.877 -3.705 -3.894 1.00 1.70 O ATOM 126 CB THR A 9 3.066 -1.558 -4.211 1.00 1.43 C ATOM 127 OG1 THR A 9 3.904 -1.663 -5.344 1.00 3.31 O ATOM 128 CG2 THR A 9 3.733 -0.739 -3.135 1.00 0.43 C ATOM 129 OXT THR A 9 3.428 -5.007 -2.843 1.00 1.35 O ATOM 0 H THR A 9 2.248 -2.273 -1.656 1.00 0.17 H new ATOM 0 HA THR A 9 2.035 -3.336 -4.417 1.00 0.28 H new ATOM 0 HB THR A 9 2.160 -1.067 -4.566 1.00 1.43 H new ATOM 0 HG1 THR A 9 4.559 -2.378 -5.202 1.00 3.31 H new ATOM 0 HG21 THR A 9 4.038 0.223 -3.547 1.00 0.43 H new ATOM 0 HG22 THR A 9 3.034 -0.577 -2.315 1.00 0.43 H new ATOM 0 HG23 THR A 9 4.610 -1.270 -2.765 1.00 0.43 H new TER 137 THR A 9 HETATM 138 CA CH4 A 0 3.948 -5.584 0.180 1.00 1.22 C HETATM 139 CB1 CH4 A 0 5.394 -5.877 0.619 1.00 1.43 C HETATM 140 NG1 CH4 A 0 6.205 -4.664 0.854 1.00 1.36 N HETATM 141 CD1 CH4 A 0 7.173 -4.400 -0.220 1.00 1.45 C HETATM 142 CE1 CH4 A 0 6.430 -4.096 -1.508 1.00 2.42 C HETATM 143 NZ1 CH4 A 0 7.339 -3.770 -2.615 1.00 2.98 N HETATM 144 CB2 CH4 A 0 3.198 -6.920 0.235 1.00 1.68 C HETATM 145 NG2 CH4 A 0 1.766 -6.755 -0.071 1.00 1.84 N HETATM 146 CD2 CH4 A 0 1.022 -8.009 -0.295 1.00 2.37 C HETATM 147 CE2 CH4 A 0 1.129 -8.982 0.877 1.00 3.35 C HETATM 148 NZ2 CH4 A 0 2.390 -9.736 0.808 1.00 4.21 N HETATM 149 C CH4 A 0 3.275 -4.493 1.016 1.00 0.92 C HETATM 150 O CH4 A 0 2.368 -4.760 1.807 1.00 1.19 O HETATM 0 HZ22 CH4 A 0 2.610 -10.429 1.524 1.00 4.21 H new HETATM 0 HZ21 CH4 A 0 3.045 -9.566 0.045 1.00 4.21 H new HETATM 0 HZ12 CH4 A 0 6.962 -3.546 -3.536 1.00 2.98 H new HETATM 0 HZ11 CH4 A 0 8.348 -3.767 -2.463 1.00 2.98 H new HETATM 0 HE23 CH4 A 0 1.077 -8.434 1.818 1.00 3.35 H new HETATM 0 HE22 CH4 A 0 0.285 -9.672 0.863 1.00 3.35 H new HETATM 0 HE13 CH4 A 0 5.820 -4.956 -1.784 1.00 2.42 H new HETATM 0 HE12 CH4 A 0 5.749 -3.261 -1.343 1.00 2.42 H new HETATM 0 HD23 CH4 A 0 -0.028 -7.776 -0.472 1.00 2.37 H new HETATM 0 HD22 CH4 A 0 1.398 -8.492 -1.197 1.00 2.37 H new HETATM 0 HD13 CH4 A 0 7.812 -3.560 0.051 1.00 1.45 H new HETATM 0 HD12 CH4 A 0 7.823 -5.264 -0.358 1.00 1.45 H new HETATM 0 HB23 CH4 A 0 3.644 -7.617 -0.475 1.00 1.68 H new HETATM 0 HB22 CH4 A 0 3.310 -7.359 1.226 1.00 1.68 H new HETATM 0 HB13 CH4 A 0 5.373 -6.471 1.533 1.00 1.43 H new HETATM 0 HB12 CH4 A 0 5.879 -6.485 -0.145 1.00 1.43 H new HETATM 0 HG2 CH4 A 0 1.321 -5.839 -0.124 1.00 1.84 H new HETATM 0 HG1 CH4 A 0 6.103 -4.071 1.677 1.00 1.36 H new HETATM 0 HA CH4 A 0 3.936 -5.177 -0.831 1.00 1.22 H new