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 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= -0.255 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 2 3.420 -2.791 0.951 1.00 0.75 N HETATM 2 CA DPN A 2 3.452 -1.571 1.757 1.00 0.58 C HETATM 3 C DPN A 2 2.124 -1.181 2.395 1.00 1.03 C HETATM 4 O DPN A 2 2.062 -0.628 3.489 1.00 3.14 O HETATM 5 CB DPN A 2 4.544 -1.637 2.811 1.00 1.20 C HETATM 6 CG DPN A 2 4.413 -2.754 3.837 1.00 1.29 C HETATM 7 CD1 DPN A 2 4.949 -4.024 3.564 1.00 2.04 C HETATM 8 CD2 DPN A 2 3.728 -2.542 5.047 1.00 3.02 C HETATM 9 CE1 DPN A 2 4.779 -5.080 4.475 1.00 3.37 C HETATM 10 CE2 DPN A 2 3.555 -3.594 5.962 1.00 4.20 C HETATM 11 CZ DPN A 2 4.077 -4.867 5.674 1.00 4.17 C HETATM 0 HZ DPN A 2 3.938 -5.687 6.379 1.00 4.17 H new HETATM 0 HE2 DPN A 2 3.017 -3.423 6.894 1.00 4.20 H new HETATM 0 HE1 DPN A 2 5.191 -6.064 4.252 1.00 3.37 H new HETATM 0 HD2 DPN A 2 3.328 -1.554 5.277 1.00 3.02 H new HETATM 0 HD1 DPN A 2 5.501 -4.191 2.639 1.00 2.04 H new HETATM 0 HB3 DPN A 2 5.504 -1.745 2.305 1.00 1.20 H new HETATM 0 HB2 DPN A 2 4.569 -0.685 3.341 1.00 1.20 H new HETATM 0 HA DPN A 2 3.674 -0.779 1.042 1.00 0.58 H new HETATM 0 H2 DPN A 2 4.268 -3.120 0.490 1.00 0.75 H new ATOM 21 N CYS A 3 1.058 -1.349 1.630 1.00 0.81 N ATOM 22 CA CYS A 3 -0.267 -0.856 1.932 1.00 0.41 C ATOM 23 C CYS A 3 -0.293 0.566 2.503 1.00 0.35 C ATOM 24 O CYS A 3 -1.248 0.961 3.173 1.00 0.65 O ATOM 25 CB CYS A 3 -1.045 -1.885 2.752 1.00 0.37 C ATOM 26 SG CYS A 3 -1.394 -3.466 1.914 1.00 1.36 S ATOM 0 H CYS A 3 1.099 -1.855 0.745 1.00 0.81 H new ATOM 0 HA CYS A 3 -0.795 -0.739 0.986 1.00 0.41 H new ATOM 0 HB2 CYS A 3 -0.485 -2.094 3.663 1.00 0.37 H new ATOM 0 HB3 CYS A 3 -1.992 -1.439 3.055 1.00 0.37 H new ATOM 31 N TYR A 4 0.706 1.380 2.148 1.00 0.22 N ATOM 32 CA TYR A 4 0.940 2.679 2.735 1.00 0.32 C ATOM 33 C TYR A 4 0.192 3.690 1.883 1.00 0.29 C ATOM 34 O TYR A 4 0.748 4.418 1.068 1.00 0.54 O ATOM 35 CB TYR A 4 2.442 2.950 2.847 1.00 0.49 C ATOM 36 CG TYR A 4 2.732 4.069 3.820 1.00 0.60 C ATOM 37 CD1 TYR A 4 2.766 3.794 5.200 1.00 2.00 C ATOM 38 CD2 TYR A 4 2.904 5.386 3.360 1.00 1.92 C ATOM 39 CE1 TYR A 4 2.981 4.830 6.125 1.00 2.11 C ATOM 40 CE2 TYR A 4 3.123 6.429 4.278 1.00 1.92 C ATOM 41 CZ TYR A 4 3.161 6.155 5.663 1.00 0.86 C ATOM 42 OH TYR A 4 3.362 7.175 6.543 1.00 1.00 O ATOM 0 H TYR A 4 1.384 1.137 1.426 1.00 0.22 H new ATOM 0 HA TYR A 4 0.566 2.744 3.757 1.00 0.32 H new ATOM 0 HB2 TYR A 4 2.953 2.043 3.171 1.00 0.49 H new ATOM 0 HB3 TYR A 4 2.840 3.207 1.866 1.00 0.49 H new ATOM 0 HD1 TYR A 4 2.626 2.782 5.550 1.00 2.00 H new ATOM 0 HD2 TYR A 4 2.868 5.597 2.301 1.00 1.92 H new ATOM 0 HE1 TYR A 4 3.009 4.616 7.183 1.00 2.11 H new ATOM 0 HE2 TYR A 4 3.262 7.440 3.924 1.00 1.92 H new ATOM 0 HH TYR A 4 3.467 8.016 6.051 1.00 1.00 H new HETATM 52 N DTR A 5 -1.122 3.626 2.040 1.00 0.22 N HETATM 53 CA DTR A 5 -2.121 4.371 1.304 1.00 0.19 C HETATM 54 CB DTR A 5 -3.014 5.138 2.296 1.00 0.28 C HETATM 55 CG DTR A 5 -3.517 4.402 3.515 1.00 0.41 C HETATM 56 CD1 DTR A 5 -2.746 3.855 4.486 1.00 0.47 C HETATM 57 NE1 DTR A 5 -3.534 3.306 5.472 1.00 0.61 N HETATM 58 CE2 DTR A 5 -4.869 3.538 5.232 1.00 0.65 C HETATM 59 CZ2 DTR A 5 -6.033 3.249 5.960 1.00 0.79 C HETATM 60 CH2 DTR A 5 -7.275 3.655 5.448 1.00 0.83 C HETATM 61 CZ3 DTR A 5 -7.334 4.325 4.213 1.00 0.76 C HETATM 62 CE3 DTR A 5 -6.159 4.606 3.492 1.00 0.62 C HETATM 63 CD2 DTR A 5 -4.891 4.226 3.982 1.00 0.54 C HETATM 64 C DTR A 5 -2.896 3.416 0.403 1.00 0.23 C HETATM 65 O DTR A 5 -3.227 3.764 -0.724 1.00 0.27 O HETATM 0 HZ3 DTR A 5 -8.300 4.630 3.810 1.00 0.76 H new HETATM 0 HZ2 DTR A 5 -5.974 2.717 6.909 1.00 0.79 H new HETATM 0 HH2 DTR A 5 -8.190 3.452 6.005 1.00 0.83 H new HETATM 0 HE3 DTR A 5 -6.229 5.127 2.537 1.00 0.62 H new HETATM 0 HE1 DTR A 5 -3.175 2.793 6.277 1.00 0.61 H new HETATM 0 HD1 DTR A 5 -1.656 3.850 4.486 1.00 0.47 H new HETATM 0 HB3 DTR A 5 -2.458 6.011 2.639 1.00 0.28 H new HETATM 0 HB2 DTR A 5 -3.881 5.507 1.748 1.00 0.28 H new HETATM 0 HA DTR A 5 -1.660 5.115 0.654 1.00 0.19 H new ATOM 76 N LYS A 6 -3.117 2.180 0.860 1.00 0.29 N ATOM 77 CA LYS A 6 -3.722 1.096 0.092 1.00 0.34 C ATOM 78 C LYS A 6 -2.935 0.710 -1.165 1.00 0.34 C ATOM 79 O LYS A 6 -3.420 -0.082 -1.962 1.00 0.51 O ATOM 80 CB LYS A 6 -5.189 1.403 -0.244 1.00 0.39 C ATOM 81 CG LYS A 6 -6.006 1.883 0.960 1.00 0.40 C ATOM 82 CD LYS A 6 -5.670 1.109 2.241 1.00 0.58 C ATOM 83 CE LYS A 6 -6.777 1.322 3.273 1.00 0.62 C ATOM 84 NZ LYS A 6 -7.836 0.297 3.179 1.00 0.90 N ATOM 0 H LYS A 6 -2.870 1.900 1.809 1.00 0.29 H new ATOM 0 HA LYS A 6 -3.688 0.221 0.742 1.00 0.34 H new ATOM 0 HB2 LYS A 6 -5.223 2.165 -1.023 1.00 0.39 H new ATOM 0 HB3 LYS A 6 -5.654 0.507 -0.654 1.00 0.39 H new ATOM 0 HG2 LYS A 6 -5.821 2.945 1.121 1.00 0.40 H new ATOM 0 HG3 LYS A 6 -7.068 1.774 0.741 1.00 0.40 H new ATOM 0 HD2 LYS A 6 -5.565 0.047 2.019 1.00 0.58 H new ATOM 0 HD3 LYS A 6 -4.715 1.447 2.642 1.00 0.58 H new ATOM 0 HE2 LYS A 6 -6.346 1.305 4.274 1.00 0.62 H new ATOM 0 HE3 LYS A 6 -7.217 2.309 3.132 1.00 0.62 H new ATOM 0 HZ1 LYS A 6 -8.564 0.483 3.898 1.00 0.90 H new ATOM 0 HZ2 LYS A 6 -8.267 0.329 2.233 1.00 0.90 H new ATOM 0 HZ3 LYS A 6 -7.423 -0.644 3.339 1.00 0.90 H new ATOM 98 N THR A 7 -1.699 1.192 -1.319 1.00 0.19 N ATOM 99 CA THR A 7 -0.854 0.869 -2.469 1.00 0.15 C ATOM 100 C THR A 7 -0.581 -0.623 -2.632 1.00 0.19 C ATOM 101 O THR A 7 -0.319 -1.050 -3.749 1.00 0.44 O ATOM 102 CB THR A 7 0.446 1.665 -2.371 1.00 0.18 C ATOM 103 OG1 THR A 7 1.194 1.576 -3.564 1.00 0.24 O ATOM 104 CG2 THR A 7 1.247 1.145 -1.188 1.00 0.22 C ATOM 0 H THR A 7 -1.256 1.819 -0.647 1.00 0.19 H new ATOM 0 HA THR A 7 -1.401 1.154 -3.368 1.00 0.15 H new ATOM 0 HB THR A 7 0.212 2.719 -2.221 1.00 0.18 H new ATOM 0 HG1 THR A 7 2.019 2.096 -3.472 1.00 0.24 H new ATOM 0 HG21 THR A 7 2.179 1.704 -1.105 1.00 0.22 H new ATOM 0 HG22 THR A 7 0.667 1.269 -0.273 1.00 0.22 H new ATOM 0 HG23 THR A 7 1.470 0.088 -1.336 1.00 0.22 H new ATOM 112 N CYS A 8 -0.551 -1.346 -1.509 1.00 0.19 N ATOM 113 CA CYS A 8 -0.247 -2.759 -1.335 1.00 0.20 C ATOM 114 C CYS A 8 0.639 -3.284 -2.454 1.00 0.19 C ATOM 115 O CYS A 8 0.199 -4.045 -3.311 1.00 0.24 O ATOM 116 CB CYS A 8 -1.546 -3.519 -1.196 1.00 0.26 C ATOM 117 SG CYS A 8 -2.544 -3.056 0.262 1.00 0.35 S ATOM 0 H CYS A 8 -0.761 -0.907 -0.613 1.00 0.19 H new ATOM 0 HA CYS A 8 0.333 -2.905 -0.424 1.00 0.20 H new ATOM 0 HB2 CYS A 8 -2.143 -3.360 -2.094 1.00 0.26 H new ATOM 0 HB3 CYS A 8 -1.325 -4.585 -1.145 1.00 0.26 H new ATOM 122 N THR A 9 1.872 -2.788 -2.425 1.00 0.19 N ATOM 123 CA THR A 9 2.834 -2.889 -3.497 1.00 0.20 C ATOM 124 C THR A 9 3.169 -4.339 -3.827 1.00 0.57 C ATOM 125 O THR A 9 3.227 -4.661 -5.030 1.00 1.73 O ATOM 126 CB THR A 9 4.080 -2.130 -3.050 1.00 0.73 C ATOM 127 OG1 THR A 9 4.562 -2.673 -1.843 1.00 1.61 O ATOM 128 CG2 THR A 9 3.809 -0.655 -2.762 1.00 0.33 C ATOM 129 OXT THR A 9 3.462 -5.062 -2.850 1.00 1.36 O ATOM 0 H THR A 9 2.235 -2.285 -1.616 1.00 0.19 H new ATOM 0 HA THR A 9 2.421 -2.461 -4.410 1.00 0.20 H new ATOM 0 HB THR A 9 4.791 -2.221 -3.871 1.00 0.73 H new ATOM 0 HG1 THR A 9 5.363 -2.184 -1.561 1.00 1.61 H new ATOM 0 HG21 THR A 9 4.733 -0.170 -2.449 1.00 0.33 H new ATOM 0 HG22 THR A 9 3.433 -0.171 -3.663 1.00 0.33 H new ATOM 0 HG23 THR A 9 3.067 -0.570 -1.968 1.00 0.33 H new TER 137 THR A 9 HETATM 138 CA CH4 A 0 3.011 -5.126 0.345 1.00 1.66 C HETATM 139 CB1 CH4 A 0 4.462 -5.644 0.362 1.00 1.75 C HETATM 140 NG1 CH4 A 0 5.427 -4.600 -0.044 1.00 1.72 N HETATM 141 CD1 CH4 A 0 6.683 -5.027 -0.682 1.00 1.63 C HETATM 142 CE1 CH4 A 0 6.439 -5.899 -1.907 1.00 2.89 C HETATM 143 NZ1 CH4 A 0 6.591 -7.323 -1.575 1.00 4.16 N HETATM 144 CB2 CH4 A 0 2.080 -6.284 0.733 1.00 2.22 C HETATM 145 NG2 CH4 A 0 0.662 -5.911 0.570 1.00 2.49 N HETATM 146 CD2 CH4 A 0 -0.200 -6.837 1.318 1.00 3.16 C HETATM 147 CE2 CH4 A 0 -0.091 -6.549 2.813 1.00 4.55 C HETATM 148 NZ2 CH4 A 0 0.363 -7.736 3.553 1.00 5.26 N HETATM 149 C CH4 A 0 2.778 -3.920 1.259 1.00 1.23 C HETATM 150 O CH4 A 0 1.999 -3.995 2.204 1.00 1.48 O HETATM 0 HZ22 CH4 A 0 0.482 -7.691 4.565 1.00 5.26 H new HETATM 0 HZ21 CH4 A 0 0.559 -8.604 3.054 1.00 5.26 H new HETATM 0 HZ12 CH4 A 0 6.457 -8.032 -2.296 1.00 4.16 H new HETATM 0 HZ11 CH4 A 0 6.830 -7.602 -0.623 1.00 4.16 H new HETATM 0 HE23 CH4 A 0 0.605 -5.727 2.977 1.00 4.55 H new HETATM 0 HE22 CH4 A 0 -1.060 -6.228 3.195 1.00 4.55 H new HETATM 0 HE13 CH4 A 0 5.437 -5.717 -2.295 1.00 2.89 H new HETATM 0 HE12 CH4 A 0 7.140 -5.629 -2.697 1.00 2.89 H new HETATM 0 HD23 CH4 A 0 -1.234 -6.730 0.992 1.00 3.16 H new HETATM 0 HD22 CH4 A 0 0.093 -7.867 1.114 1.00 3.16 H new HETATM 0 HD13 CH4 A 0 7.258 -4.148 -0.973 1.00 1.63 H new HETATM 0 HD12 CH4 A 0 7.286 -5.578 0.040 1.00 1.63 H new HETATM 0 HB23 CH4 A 0 2.302 -7.154 0.116 1.00 2.22 H new HETATM 0 HB22 CH4 A 0 2.266 -6.571 1.768 1.00 2.22 H new HETATM 0 HB13 CH4 A 0 4.709 -5.997 1.363 1.00 1.75 H new HETATM 0 HB12 CH4 A 0 4.550 -6.499 -0.308 1.00 1.75 H new HETATM 0 HG2 CH4 A 0 0.327 -5.122 0.017 1.00 2.49 H new HETATM 0 HG1 CH4 A 0 5.228 -3.612 0.113 1.00 1.72 H new HETATM 0 HA CH4 A 0 2.796 -4.772 -0.663 1.00 1.66 H new