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= 0.421 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 2 3.717 -3.046 0.911 1.00 0.48 N HETATM 2 CA DPN A 2 3.822 -1.821 1.680 1.00 0.39 C HETATM 3 C DPN A 2 2.525 -1.053 1.591 1.00 0.66 C HETATM 4 O DPN A 2 2.487 -0.018 0.934 1.00 1.67 O HETATM 5 CB DPN A 2 4.266 -2.084 3.120 1.00 0.76 C HETATM 6 CG DPN A 2 5.433 -3.044 3.224 1.00 0.96 C HETATM 7 CD1 DPN A 2 6.700 -2.669 2.742 1.00 1.69 C HETATM 8 CD2 DPN A 2 5.235 -4.337 3.740 1.00 1.64 C HETATM 9 CE1 DPN A 2 7.766 -3.584 2.784 1.00 2.05 C HETATM 10 CE2 DPN A 2 6.302 -5.251 3.785 1.00 2.11 C HETATM 11 CZ DPN A 2 7.567 -4.874 3.307 1.00 2.01 C HETATM 0 HZ DPN A 2 8.395 -5.582 3.341 1.00 2.01 H new HETATM 0 HE2 DPN A 2 6.147 -6.251 4.190 1.00 2.11 H new HETATM 0 HE1 DPN A 2 8.748 -3.293 2.411 1.00 2.05 H new HETATM 0 HD2 DPN A 2 4.251 -4.631 4.106 1.00 1.64 H new HETATM 0 HD1 DPN A 2 6.855 -1.669 2.336 1.00 1.69 H new HETATM 0 HB3 DPN A 2 4.541 -1.138 3.586 1.00 0.76 H new HETATM 0 HB2 DPN A 2 3.424 -2.485 3.685 1.00 0.76 H new HETATM 0 HA DPN A 2 4.607 -1.199 1.249 1.00 0.39 H new ATOM 21 N CYS A 3 1.451 -1.557 2.195 1.00 0.37 N ATOM 22 CA CYS A 3 0.136 -0.989 1.995 1.00 0.28 C ATOM 23 C CYS A 3 -0.027 0.278 2.830 1.00 0.37 C ATOM 24 O CYS A 3 -0.677 0.296 3.871 1.00 0.87 O ATOM 25 CB CYS A 3 -0.934 -2.047 2.255 1.00 0.52 C ATOM 26 SG CYS A 3 -2.430 -1.829 1.253 1.00 1.68 S ATOM 0 H CYS A 3 1.474 -2.358 2.826 1.00 0.37 H new ATOM 0 HA CYS A 3 0.013 -0.679 0.957 1.00 0.28 H new ATOM 0 HB2 CYS A 3 -0.514 -3.033 2.056 1.00 0.52 H new ATOM 0 HB3 CYS A 3 -1.207 -2.024 3.310 1.00 0.52 H new ATOM 31 N TYR A 4 0.557 1.364 2.334 1.00 0.23 N ATOM 32 CA TYR A 4 0.759 2.614 3.029 1.00 0.33 C ATOM 33 C TYR A 4 0.131 3.702 2.170 1.00 0.38 C ATOM 34 O TYR A 4 0.738 4.692 1.780 1.00 0.91 O ATOM 35 CB TYR A 4 2.255 2.808 3.250 1.00 0.50 C ATOM 36 CG TYR A 4 2.553 3.961 4.182 1.00 0.59 C ATOM 37 CD1 TYR A 4 2.226 3.855 5.546 1.00 2.17 C ATOM 38 CD2 TYR A 4 3.089 5.158 3.678 1.00 1.76 C ATOM 39 CE1 TYR A 4 2.426 4.947 6.408 1.00 2.20 C ATOM 40 CE2 TYR A 4 3.294 6.253 4.532 1.00 1.82 C ATOM 41 CZ TYR A 4 2.963 6.154 5.902 1.00 0.77 C ATOM 42 OH TYR A 4 3.153 7.229 6.718 1.00 0.87 O ATOM 0 H TYR A 4 0.920 1.388 1.381 1.00 0.23 H new ATOM 0 HA TYR A 4 0.291 2.639 4.013 1.00 0.33 H new ATOM 0 HB2 TYR A 4 2.681 1.893 3.661 1.00 0.50 H new ATOM 0 HB3 TYR A 4 2.742 2.984 2.291 1.00 0.50 H new ATOM 0 HD1 TYR A 4 1.820 2.932 5.932 1.00 2.17 H new ATOM 0 HD2 TYR A 4 3.344 5.236 2.631 1.00 1.76 H new ATOM 0 HE1 TYR A 4 2.170 4.865 7.454 1.00 2.20 H new ATOM 0 HE2 TYR A 4 3.705 7.172 4.141 1.00 1.82 H new ATOM 0 HH TYR A 4 3.531 7.970 6.200 1.00 0.87 H new HETATM 52 N DTR A 5 -1.129 3.445 1.849 1.00 0.28 N HETATM 53 CA DTR A 5 -2.013 4.346 1.132 1.00 0.23 C HETATM 54 CB DTR A 5 -2.836 5.166 2.136 1.00 0.31 C HETATM 55 CG DTR A 5 -3.519 4.409 3.244 1.00 0.33 C HETATM 56 CD1 DTR A 5 -2.894 3.709 4.221 1.00 0.42 C HETATM 57 NE1 DTR A 5 -3.822 3.173 5.087 1.00 0.50 N HETATM 58 CE2 DTR A 5 -5.099 3.574 4.765 1.00 0.41 C HETATM 59 CZ2 DTR A 5 -6.345 3.368 5.374 1.00 0.45 C HETATM 60 CH2 DTR A 5 -7.484 3.975 4.820 1.00 0.42 C HETATM 61 CZ3 DTR A 5 -7.364 4.754 3.655 1.00 0.45 C HETATM 62 CE3 DTR A 5 -6.110 4.936 3.043 1.00 0.39 C HETATM 63 CD2 DTR A 5 -4.940 4.359 3.583 1.00 0.33 C HETATM 64 C DTR A 5 -2.877 3.550 0.159 1.00 0.21 C HETATM 65 O DTR A 5 -3.019 3.931 -0.996 1.00 0.39 O HETATM 0 HZ3 DTR A 5 -8.249 5.220 3.223 1.00 0.45 H new HETATM 0 HZ2 DTR A 5 -6.429 2.746 6.265 1.00 0.45 H new HETATM 0 HH2 DTR A 5 -8.458 3.843 5.291 1.00 0.42 H new HETATM 0 HE3 DTR A 5 -6.041 5.534 2.134 1.00 0.39 H new HETATM 0 HE1 DTR A 5 -3.592 2.558 5.867 1.00 0.50 H new HETATM 0 HD1 DTR A 5 -1.814 3.588 4.309 1.00 0.42 H new HETATM 0 HB3 DTR A 5 -2.177 5.907 2.589 1.00 0.31 H new HETATM 0 HB2 DTR A 5 -3.598 5.714 1.581 1.00 0.31 H new HETATM 0 HA DTR A 5 -1.438 5.056 0.537 1.00 0.23 H new ATOM 76 N LYS A 6 -3.371 2.385 0.596 1.00 0.24 N ATOM 77 CA LYS A 6 -4.005 1.362 -0.238 1.00 0.33 C ATOM 78 C LYS A 6 -3.184 0.965 -1.464 1.00 0.26 C ATOM 79 O LYS A 6 -3.714 0.336 -2.372 1.00 0.33 O ATOM 80 CB LYS A 6 -5.432 1.776 -0.623 1.00 0.44 C ATOM 81 CG LYS A 6 -6.289 2.162 0.587 1.00 0.46 C ATOM 82 CD LYS A 6 -6.081 1.206 1.767 1.00 0.53 C ATOM 83 CE LYS A 6 -7.171 1.419 2.819 1.00 0.63 C ATOM 84 NZ LYS A 6 -8.405 0.669 2.501 1.00 1.29 N ATOM 0 H LYS A 6 -3.337 2.121 1.581 1.00 0.24 H new ATOM 0 HA LYS A 6 -4.057 0.463 0.376 1.00 0.33 H new ATOM 0 HB2 LYS A 6 -5.387 2.619 -1.313 1.00 0.44 H new ATOM 0 HB3 LYS A 6 -5.912 0.954 -1.154 1.00 0.44 H new ATOM 0 HG2 LYS A 6 -6.043 3.178 0.896 1.00 0.46 H new ATOM 0 HG3 LYS A 6 -7.341 2.161 0.301 1.00 0.46 H new ATOM 0 HD2 LYS A 6 -6.101 0.174 1.416 1.00 0.53 H new ATOM 0 HD3 LYS A 6 -5.100 1.373 2.211 1.00 0.53 H new ATOM 0 HE2 LYS A 6 -6.799 1.107 3.795 1.00 0.63 H new ATOM 0 HE3 LYS A 6 -7.402 2.482 2.891 1.00 0.63 H new ATOM 0 HZ1 LYS A 6 -9.116 0.842 3.240 1.00 1.29 H new ATOM 0 HZ2 LYS A 6 -8.776 0.985 1.582 1.00 1.29 H new ATOM 0 HZ3 LYS A 6 -8.192 -0.348 2.457 1.00 1.29 H new ATOM 98 N THR A 7 -1.885 1.256 -1.467 1.00 0.17 N ATOM 99 CA THR A 7 -1.003 0.862 -2.552 1.00 0.20 C ATOM 100 C THR A 7 -0.832 -0.660 -2.611 1.00 0.22 C ATOM 101 O THR A 7 -0.791 -1.214 -3.703 1.00 0.32 O ATOM 102 CB THR A 7 0.291 1.667 -2.422 1.00 0.22 C ATOM 103 OG1 THR A 7 1.099 1.544 -3.565 1.00 0.28 O ATOM 104 CG2 THR A 7 1.038 1.219 -1.185 1.00 0.21 C ATOM 0 H THR A 7 -1.420 1.770 -0.718 1.00 0.17 H new ATOM 0 HA THR A 7 -1.433 1.102 -3.525 1.00 0.20 H new ATOM 0 HB THR A 7 0.033 2.722 -2.328 1.00 0.22 H new ATOM 0 HG1 THR A 7 1.916 2.073 -3.447 1.00 0.28 H new ATOM 0 HG21 THR A 7 1.961 1.791 -1.090 1.00 0.21 H new ATOM 0 HG22 THR A 7 0.416 1.384 -0.305 1.00 0.21 H new ATOM 0 HG23 THR A 7 1.276 0.158 -1.268 1.00 0.21 H new ATOM 112 N CYS A 8 -0.754 -1.318 -1.443 1.00 0.23 N ATOM 113 CA CYS A 8 -0.403 -2.728 -1.249 1.00 0.15 C ATOM 114 C CYS A 8 0.578 -3.197 -2.322 1.00 0.13 C ATOM 115 O CYS A 8 0.199 -3.917 -3.244 1.00 0.20 O ATOM 116 CB CYS A 8 -1.670 -3.583 -1.234 1.00 0.27 C ATOM 117 SG CYS A 8 -2.635 -3.634 0.314 1.00 0.58 S ATOM 0 H CYS A 8 -0.946 -0.849 -0.558 1.00 0.23 H new ATOM 0 HA CYS A 8 0.095 -2.840 -0.286 1.00 0.15 H new ATOM 0 HB2 CYS A 8 -2.326 -3.226 -2.028 1.00 0.27 H new ATOM 0 HB3 CYS A 8 -1.389 -4.605 -1.489 1.00 0.27 H new ATOM 122 N THR A 9 1.814 -2.707 -2.214 1.00 0.20 N ATOM 123 CA THR A 9 2.782 -2.812 -3.296 1.00 0.22 C ATOM 124 C THR A 9 3.212 -4.242 -3.612 1.00 0.48 C ATOM 125 O THR A 9 3.958 -4.397 -4.604 1.00 1.29 O ATOM 126 CB THR A 9 4.007 -1.950 -2.985 1.00 0.72 C ATOM 127 OG1 THR A 9 4.684 -2.367 -1.816 1.00 1.61 O ATOM 128 CG2 THR A 9 3.648 -0.487 -2.783 1.00 0.32 C ATOM 129 OXT THR A 9 2.962 -5.143 -2.789 1.00 1.33 O ATOM 0 H THR A 9 2.165 -2.232 -1.382 1.00 0.20 H new ATOM 0 HA THR A 9 2.277 -2.448 -4.191 1.00 0.22 H new ATOM 0 HB THR A 9 4.650 -2.070 -3.857 1.00 0.72 H new ATOM 0 HG1 THR A 9 5.459 -1.787 -1.662 1.00 1.61 H new ATOM 0 HG21 THR A 9 4.551 0.083 -2.565 1.00 0.32 H new ATOM 0 HG22 THR A 9 3.184 -0.098 -3.689 1.00 0.32 H new ATOM 0 HG23 THR A 9 2.951 -0.395 -1.950 1.00 0.32 H new TER 137 THR A 9 HETATM 138 CA CH4 A 0 3.244 -5.303 0.272 1.00 1.49 C HETATM 139 CB1 CH4 A 0 4.657 -5.907 0.313 1.00 1.67 C HETATM 140 NG1 CH4 A 0 5.728 -4.917 0.075 1.00 1.57 N HETATM 141 CD1 CH4 A 0 6.880 -5.533 -0.608 1.00 1.95 C HETATM 142 CE1 CH4 A 0 6.519 -5.936 -2.037 1.00 2.91 C HETATM 143 NZ1 CH4 A 0 6.024 -4.765 -2.776 1.00 3.61 N HETATM 144 CB2 CH4 A 0 2.254 -6.448 0.493 1.00 2.05 C HETATM 145 NG2 CH4 A 0 0.856 -5.984 0.523 1.00 2.35 N HETATM 146 CD2 CH4 A 0 -0.033 -7.037 0.005 1.00 2.59 C HETATM 147 CE2 CH4 A 0 0.094 -8.327 0.812 1.00 3.25 C HETATM 148 NZ2 CH4 A 0 -0.642 -8.231 2.082 1.00 4.55 N HETATM 149 C CH4 A 0 3.061 -4.152 1.248 1.00 1.02 C HETATM 150 O CH4 A 0 2.356 -4.252 2.256 1.00 1.26 O HETATM 0 HZ22 CH4 A 0 -0.648 -9.020 2.729 1.00 4.55 H new HETATM 0 HZ21 CH4 A 0 -1.146 -7.376 2.316 1.00 4.55 H new HETATM 0 HZ12 CH4 A 0 5.738 -4.860 -3.750 1.00 3.61 H new HETATM 0 HZ11 CH4 A 0 5.967 -3.857 -2.314 1.00 3.61 H new HETATM 0 HE23 CH4 A 0 -0.289 -9.164 0.228 1.00 3.25 H new HETATM 0 HE22 CH4 A 0 1.146 -8.533 1.012 1.00 3.25 H new HETATM 0 HE13 CH4 A 0 7.393 -6.351 -2.539 1.00 2.91 H new HETATM 0 HE12 CH4 A 0 5.758 -6.717 -2.023 1.00 2.91 H new HETATM 0 HD23 CH4 A 0 -1.066 -6.689 0.034 1.00 2.59 H new HETATM 0 HD22 CH4 A 0 0.207 -7.235 -1.040 1.00 2.59 H new HETATM 0 HD13 CH4 A 0 7.715 -4.832 -0.624 1.00 1.95 H new HETATM 0 HD12 CH4 A 0 7.211 -6.410 -0.052 1.00 1.95 H new HETATM 0 HB23 CH4 A 0 2.372 -7.185 -0.301 1.00 2.05 H new HETATM 0 HB22 CH4 A 0 2.487 -6.950 1.432 1.00 2.05 H new HETATM 0 HB13 CH4 A 0 4.815 -6.375 1.284 1.00 1.67 H new HETATM 0 HB12 CH4 A 0 4.729 -6.695 -0.436 1.00 1.67 H new HETATM 0 HG2 CH4 A 0 0.550 -5.069 0.854 1.00 2.35 H new HETATM 0 HG1 CH4 A 0 5.677 -3.935 0.348 1.00 1.57 H new HETATM 0 HA CH4 A 0 3.063 -4.844 -0.700 1.00 1.49 H new