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= -0.0675 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 2 3.963 -2.966 0.978 1.00 0.44 N HETATM 2 CA DPN A 2 3.890 -1.729 1.722 1.00 0.48 C HETATM 3 C DPN A 2 2.553 -1.057 1.534 1.00 0.67 C HETATM 4 O DPN A 2 2.490 -0.045 0.845 1.00 1.64 O HETATM 5 CB DPN A 2 4.258 -1.929 3.187 1.00 0.84 C HETATM 6 CG DPN A 2 5.622 -2.556 3.371 1.00 1.23 C HETATM 7 CD1 DPN A 2 6.751 -1.937 2.808 1.00 2.04 C HETATM 8 CD2 DPN A 2 5.761 -3.768 4.070 1.00 1.82 C HETATM 9 CE1 DPN A 2 8.022 -2.517 2.958 1.00 2.52 C HETATM 10 CE2 DPN A 2 7.033 -4.343 4.230 1.00 2.35 C HETATM 11 CZ DPN A 2 8.165 -3.717 3.677 1.00 2.42 C HETATM 0 HZ DPN A 2 9.152 -4.162 3.806 1.00 2.42 H new HETATM 0 HE2 DPN A 2 7.143 -5.276 4.783 1.00 2.35 H new HETATM 0 HE1 DPN A 2 8.896 -2.037 2.518 1.00 2.52 H new HETATM 0 HD2 DPN A 2 4.883 -4.261 4.487 1.00 1.82 H new HETATM 0 HD1 DPN A 2 6.641 -1.005 2.254 1.00 2.04 H new HETATM 0 HB3 DPN A 2 4.235 -0.966 3.697 1.00 0.84 H new HETATM 0 HB2 DPN A 2 3.507 -2.560 3.662 1.00 0.84 H new HETATM 0 HA DPN A 2 4.638 -1.048 1.317 1.00 0.48 H new ATOM 21 N CYS A 3 1.481 -1.586 2.116 1.00 0.42 N ATOM 22 CA CYS A 3 0.173 -1.012 1.890 1.00 0.35 C ATOM 23 C CYS A 3 -0.006 0.252 2.732 1.00 0.37 C ATOM 24 O CYS A 3 -0.687 0.258 3.755 1.00 0.84 O ATOM 25 CB CYS A 3 -0.910 -2.062 2.119 1.00 0.64 C ATOM 26 SG CYS A 3 -2.442 -1.728 1.204 1.00 1.76 S ATOM 0 H CYS A 3 1.497 -2.396 2.735 1.00 0.42 H new ATOM 0 HA CYS A 3 0.079 -0.698 0.850 1.00 0.35 H new ATOM 0 HB2 CYS A 3 -0.526 -3.039 1.826 1.00 0.64 H new ATOM 0 HB3 CYS A 3 -1.136 -2.114 3.184 1.00 0.64 H new ATOM 31 N TYR A 4 0.591 1.348 2.272 1.00 0.21 N ATOM 32 CA TYR A 4 0.774 2.581 3.007 1.00 0.33 C ATOM 33 C TYR A 4 0.094 3.679 2.203 1.00 0.39 C ATOM 34 O TYR A 4 0.673 4.685 1.808 1.00 0.92 O ATOM 35 CB TYR A 4 2.270 2.814 3.202 1.00 0.48 C ATOM 36 CG TYR A 4 2.555 3.904 4.210 1.00 0.63 C ATOM 37 CD1 TYR A 4 2.375 3.647 5.580 1.00 2.05 C ATOM 38 CD2 TYR A 4 2.938 5.186 3.779 1.00 1.51 C ATOM 39 CE1 TYR A 4 2.576 4.671 6.521 1.00 2.16 C ATOM 40 CE2 TYR A 4 3.145 6.215 4.713 1.00 1.54 C ATOM 41 CZ TYR A 4 2.965 5.959 6.093 1.00 0.95 C ATOM 42 OH TYR A 4 3.155 6.945 7.014 1.00 1.12 O ATOM 0 H TYR A 4 0.977 1.395 1.329 1.00 0.21 H new ATOM 0 HA TYR A 4 0.329 2.557 4.002 1.00 0.33 H new ATOM 0 HB2 TYR A 4 2.740 1.887 3.530 1.00 0.48 H new ATOM 0 HB3 TYR A 4 2.722 3.079 2.246 1.00 0.48 H new ATOM 0 HD1 TYR A 4 2.082 2.661 5.910 1.00 2.05 H new ATOM 0 HD2 TYR A 4 3.074 5.381 2.725 1.00 1.51 H new ATOM 0 HE1 TYR A 4 2.433 4.473 7.573 1.00 2.16 H new ATOM 0 HE2 TYR A 4 3.441 7.198 4.379 1.00 1.54 H new ATOM 0 HH TYR A 4 3.421 7.771 6.559 1.00 1.12 H new HETATM 52 N DTR A 5 -1.175 3.412 1.930 1.00 0.27 N HETATM 53 CA DTR A 5 -2.091 4.305 1.245 1.00 0.20 C HETATM 54 CB DTR A 5 -2.950 5.059 2.270 1.00 0.32 C HETATM 55 CG DTR A 5 -3.578 4.252 3.376 1.00 0.39 C HETATM 56 CD1 DTR A 5 -2.904 3.561 4.323 1.00 0.51 C HETATM 57 NE1 DTR A 5 -3.784 2.992 5.216 1.00 0.61 N HETATM 58 CE2 DTR A 5 -5.085 3.339 4.926 1.00 0.54 C HETATM 59 CZ2 DTR A 5 -6.308 3.078 5.561 1.00 0.60 C HETATM 60 CH2 DTR A 5 -7.487 3.622 5.027 1.00 0.53 C HETATM 61 CZ3 DTR A 5 -7.428 4.400 3.856 1.00 0.46 C HETATM 62 CE3 DTR A 5 -6.195 4.652 3.226 1.00 0.40 C HETATM 63 CD2 DTR A 5 -4.988 4.134 3.745 1.00 0.41 C HETATM 64 C DTR A 5 -2.918 3.513 0.241 1.00 0.14 C HETATM 65 O DTR A 5 -3.083 3.942 -0.895 1.00 0.31 O HETATM 0 HZ3 DTR A 5 -8.345 4.811 3.433 1.00 0.46 H new HETATM 0 HZ2 DTR A 5 -6.343 2.460 6.458 1.00 0.60 H new HETATM 0 HH2 DTR A 5 -8.444 3.442 5.517 1.00 0.53 H new HETATM 0 HE3 DTR A 5 -6.171 5.258 2.321 1.00 0.40 H new HETATM 0 HE1 DTR A 5 -3.508 2.391 5.992 1.00 0.61 H new HETATM 0 HD1 DTR A 5 -1.819 3.468 4.372 1.00 0.51 H new HETATM 0 HB3 DTR A 5 -2.330 5.831 2.726 1.00 0.32 H new HETATM 0 HB2 DTR A 5 -3.748 5.569 1.730 1.00 0.32 H new HETATM 0 HA DTR A 5 -1.540 5.059 0.683 1.00 0.20 H new ATOM 76 N LYS A 6 -3.357 2.307 0.619 1.00 0.19 N ATOM 77 CA LYS A 6 -3.988 1.331 -0.271 1.00 0.32 C ATOM 78 C LYS A 6 -3.157 0.982 -1.502 1.00 0.28 C ATOM 79 O LYS A 6 -3.653 0.322 -2.407 1.00 0.32 O ATOM 80 CB LYS A 6 -5.402 1.786 -0.650 1.00 0.45 C ATOM 81 CG LYS A 6 -6.241 2.109 0.589 1.00 0.42 C ATOM 82 CD LYS A 6 -6.171 0.961 1.601 1.00 0.60 C ATOM 83 CE LYS A 6 -7.223 1.200 2.686 1.00 0.66 C ATOM 84 NZ LYS A 6 -7.529 -0.031 3.445 1.00 1.11 N ATOM 0 H LYS A 6 -3.280 1.976 1.581 1.00 0.19 H new ATOM 0 HA LYS A 6 -4.056 0.401 0.294 1.00 0.32 H new ATOM 0 HB2 LYS A 6 -5.342 2.667 -1.289 1.00 0.45 H new ATOM 0 HB3 LYS A 6 -5.893 1.004 -1.229 1.00 0.45 H new ATOM 0 HG2 LYS A 6 -5.881 3.029 1.049 1.00 0.42 H new ATOM 0 HG3 LYS A 6 -7.277 2.282 0.298 1.00 0.42 H new ATOM 0 HD2 LYS A 6 -6.350 0.008 1.104 1.00 0.60 H new ATOM 0 HD3 LYS A 6 -5.176 0.908 2.044 1.00 0.60 H new ATOM 0 HE2 LYS A 6 -6.868 1.969 3.372 1.00 0.66 H new ATOM 0 HE3 LYS A 6 -8.136 1.579 2.227 1.00 0.66 H new ATOM 0 HZ1 LYS A 6 -8.246 0.177 4.169 1.00 1.11 H new ATOM 0 HZ2 LYS A 6 -7.893 -0.758 2.796 1.00 1.11 H new ATOM 0 HZ3 LYS A 6 -6.664 -0.380 3.905 1.00 1.11 H new ATOM 98 N THR A 7 -1.873 1.335 -1.510 1.00 0.19 N ATOM 99 CA THR A 7 -0.979 0.978 -2.593 1.00 0.18 C ATOM 100 C THR A 7 -0.722 -0.524 -2.667 1.00 0.15 C ATOM 101 O THR A 7 -0.383 -0.985 -3.749 1.00 0.40 O ATOM 102 CB THR A 7 0.307 1.785 -2.455 1.00 0.20 C ATOM 103 OG1 THR A 7 1.119 1.649 -3.599 1.00 0.24 O ATOM 104 CG2 THR A 7 1.025 1.312 -1.206 1.00 0.22 C ATOM 0 H THR A 7 -1.431 1.874 -0.766 1.00 0.19 H new ATOM 0 HA THR A 7 -1.454 1.229 -3.542 1.00 0.18 H new ATOM 0 HB THR A 7 0.074 2.846 -2.366 1.00 0.20 H new ATOM 0 HG1 THR A 7 1.936 2.178 -3.485 1.00 0.24 H new ATOM 0 HG21 THR A 7 1.951 1.874 -1.083 1.00 0.22 H new ATOM 0 HG22 THR A 7 0.386 1.470 -0.337 1.00 0.22 H new ATOM 0 HG23 THR A 7 1.255 0.251 -1.298 1.00 0.22 H new ATOM 112 N CYS A 8 -0.808 -1.225 -1.524 1.00 0.26 N ATOM 113 CA CYS A 8 -0.529 -2.646 -1.325 1.00 0.22 C ATOM 114 C CYS A 8 0.465 -3.162 -2.356 1.00 0.14 C ATOM 115 O CYS A 8 0.076 -3.854 -3.295 1.00 0.19 O ATOM 116 CB CYS A 8 -1.845 -3.421 -1.361 1.00 0.29 C ATOM 117 SG CYS A 8 -2.810 -3.465 0.187 1.00 0.52 S ATOM 0 H CYS A 8 -1.096 -0.775 -0.655 1.00 0.26 H new ATOM 0 HA CYS A 8 -0.064 -2.793 -0.350 1.00 0.22 H new ATOM 0 HB2 CYS A 8 -2.473 -2.991 -2.141 1.00 0.29 H new ATOM 0 HB3 CYS A 8 -1.628 -4.448 -1.656 1.00 0.29 H new ATOM 122 N THR A 9 1.721 -2.743 -2.188 1.00 0.22 N ATOM 123 CA THR A 9 2.739 -2.953 -3.206 1.00 0.27 C ATOM 124 C THR A 9 3.159 -4.419 -3.348 1.00 0.54 C ATOM 125 O THR A 9 4.236 -4.613 -3.954 1.00 1.11 O ATOM 126 CB THR A 9 3.948 -2.054 -2.917 1.00 0.74 C ATOM 127 OG1 THR A 9 4.646 -2.482 -1.771 1.00 1.63 O ATOM 128 CG2 THR A 9 3.581 -0.590 -2.705 1.00 0.33 C ATOM 129 OXT THR A 9 2.472 -5.311 -2.801 1.00 1.49 O ATOM 0 H THR A 9 2.052 -2.257 -1.355 1.00 0.22 H new ATOM 0 HA THR A 9 2.301 -2.679 -4.166 1.00 0.27 H new ATOM 0 HB THR A 9 4.570 -2.136 -3.808 1.00 0.74 H new ATOM 0 HG1 THR A 9 5.411 -1.890 -1.614 1.00 1.63 H new ATOM 0 HG21 THR A 9 4.484 -0.014 -2.505 1.00 0.33 H new ATOM 0 HG22 THR A 9 3.094 -0.204 -3.601 1.00 0.33 H new ATOM 0 HG23 THR A 9 2.901 -0.504 -1.857 1.00 0.33 H new TER 137 THR A 9 HETATM 138 CA CH4 A 0 3.528 -5.196 0.199 1.00 1.32 C HETATM 139 CB1 CH4 A 0 4.914 -5.837 0.331 1.00 1.53 C HETATM 140 NG1 CH4 A 0 5.998 -4.844 0.163 1.00 1.44 N HETATM 141 CD1 CH4 A 0 7.132 -5.420 -0.579 1.00 1.89 C HETATM 142 CE1 CH4 A 0 6.776 -5.620 -2.050 1.00 2.66 C HETATM 143 NZ1 CH4 A 0 6.744 -4.344 -2.782 1.00 3.20 N HETATM 144 CB2 CH4 A 0 2.411 -6.232 0.263 1.00 1.95 C HETATM 145 NG2 CH4 A 0 1.198 -5.620 -0.303 1.00 2.16 N HETATM 146 CD2 CH4 A 0 -0.046 -5.812 0.469 1.00 2.97 C HETATM 147 CE2 CH4 A 0 -0.501 -7.266 0.546 1.00 3.34 C HETATM 148 NZ2 CH4 A 0 -0.213 -7.979 -0.708 1.00 3.63 N HETATM 149 C CH4 A 0 3.287 -4.086 1.213 1.00 0.92 C HETATM 150 O CH4 A 0 2.524 -4.225 2.170 1.00 1.19 O HETATM 0 HZ22 CH4 A 0 -0.462 -8.963 -0.804 1.00 3.63 H new HETATM 0 HZ21 CH4 A 0 0.236 -7.489 -1.482 1.00 3.63 H new HETATM 0 HZ12 CH4 A 0 6.519 -4.332 -3.777 1.00 3.20 H new HETATM 0 HZ11 CH4 A 0 6.947 -3.471 -2.295 1.00 3.20 H new HETATM 0 HE23 CH4 A 0 0.002 -7.764 1.375 1.00 3.34 H new HETATM 0 HE22 CH4 A 0 -1.571 -7.305 0.753 1.00 3.34 H new HETATM 0 HE13 CH4 A 0 7.504 -6.287 -2.513 1.00 2.66 H new HETATM 0 HE12 CH4 A 0 5.804 -6.107 -2.126 1.00 2.66 H new HETATM 0 HD23 CH4 A 0 0.102 -5.433 1.480 1.00 2.97 H new HETATM 0 HD22 CH4 A 0 -0.839 -5.216 0.018 1.00 2.97 H new HETATM 0 HD13 CH4 A 0 7.997 -4.762 -0.496 1.00 1.89 H new HETATM 0 HD12 CH4 A 0 7.414 -6.375 -0.136 1.00 1.89 H new HETATM 0 HB23 CH4 A 0 2.686 -7.125 -0.298 1.00 1.95 H new HETATM 0 HB22 CH4 A 0 2.237 -6.543 1.293 1.00 1.95 H new HETATM 0 HB13 CH4 A 0 5.004 -6.311 1.309 1.00 1.53 H new HETATM 0 HB12 CH4 A 0 5.023 -6.624 -0.416 1.00 1.53 H new HETATM 0 HG2 CH4 A 0 1.216 -5.094 -1.177 1.00 2.16 H new HETATM 0 HG1 CH4 A 0 5.964 -3.887 0.515 1.00 1.44 H new HETATM 0 HA CH4 A 0 3.511 -4.737 -0.790 1.00 1.32 H new