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+ 170:sc= 0 (180deg=-0.0723) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -129:sc= -1.32 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 2 4.190 -3.153 0.737 1.00 0.49 N HETATM 2 CA DPN A 2 3.811 -2.098 1.672 1.00 0.33 C HETATM 3 C DPN A 2 2.362 -1.697 1.417 1.00 0.48 C HETATM 4 O DPN A 2 1.957 -1.664 0.263 1.00 1.33 O HETATM 5 CB DPN A 2 4.108 -2.479 3.127 1.00 0.62 C HETATM 6 CG DPN A 2 5.493 -3.067 3.315 1.00 0.98 C HETATM 7 CD1 DPN A 2 6.624 -2.279 3.037 1.00 1.76 C HETATM 8 CD2 DPN A 2 5.656 -4.416 3.682 1.00 1.74 C HETATM 9 CE1 DPN A 2 7.912 -2.835 3.126 1.00 2.28 C HETATM 10 CE2 DPN A 2 6.943 -4.974 3.769 1.00 2.23 C HETATM 11 CZ DPN A 2 8.071 -4.184 3.491 1.00 2.23 C HETATM 0 HZ DPN A 2 9.069 -4.616 3.558 1.00 2.23 H new HETATM 0 HE2 DPN A 2 7.066 -6.019 4.052 1.00 2.23 H new HETATM 0 HE1 DPN A 2 8.787 -2.221 2.912 1.00 2.28 H new HETATM 0 HD2 DPN A 2 4.782 -5.030 3.899 1.00 1.74 H new HETATM 0 HD1 DPN A 2 6.502 -1.234 2.752 1.00 1.76 H new HETATM 0 HB3 DPN A 2 4.006 -1.595 3.756 1.00 0.62 H new HETATM 0 HB2 DPN A 2 3.364 -3.200 3.467 1.00 0.62 H new HETATM 0 HA DPN A 2 4.429 -1.217 1.496 1.00 0.33 H new ATOM 21 N CYS A 3 1.574 -1.301 2.422 1.00 0.41 N ATOM 22 CA CYS A 3 0.244 -0.774 2.133 1.00 0.34 C ATOM 23 C CYS A 3 -0.006 0.513 2.907 1.00 0.36 C ATOM 24 O CYS A 3 -0.794 0.569 3.846 1.00 0.70 O ATOM 25 CB CYS A 3 -0.835 -1.842 2.314 1.00 0.48 C ATOM 26 SG CYS A 3 -2.303 -1.563 1.281 1.00 1.80 S ATOM 0 H CYS A 3 1.825 -1.334 3.410 1.00 0.41 H new ATOM 0 HA CYS A 3 0.191 -0.500 1.079 1.00 0.34 H new ATOM 0 HB2 CYS A 3 -0.413 -2.819 2.077 1.00 0.48 H new ATOM 0 HB3 CYS A 3 -1.136 -1.870 3.361 1.00 0.48 H new ATOM 31 N TYR A 4 0.654 1.579 2.460 1.00 0.31 N ATOM 32 CA TYR A 4 0.625 2.886 3.074 1.00 0.40 C ATOM 33 C TYR A 4 -0.106 3.818 2.121 1.00 0.39 C ATOM 34 O TYR A 4 0.466 4.698 1.485 1.00 0.72 O ATOM 35 CB TYR A 4 2.052 3.336 3.370 1.00 0.55 C ATOM 36 CG TYR A 4 2.084 4.492 4.344 1.00 0.66 C ATOM 37 CD1 TYR A 4 1.956 4.235 5.721 1.00 1.90 C ATOM 38 CD2 TYR A 4 2.168 5.814 3.879 1.00 1.75 C ATOM 39 CE1 TYR A 4 1.918 5.299 6.638 1.00 1.99 C ATOM 40 CE2 TYR A 4 2.135 6.884 4.789 1.00 1.80 C ATOM 41 CZ TYR A 4 2.014 6.632 6.175 1.00 0.97 C ATOM 42 OH TYR A 4 1.979 7.678 7.047 1.00 1.15 O ATOM 0 H TYR A 4 1.243 1.545 1.628 1.00 0.31 H new ATOM 0 HA TYR A 4 0.097 2.882 4.028 1.00 0.40 H new ATOM 0 HB2 TYR A 4 2.620 2.500 3.779 1.00 0.55 H new ATOM 0 HB3 TYR A 4 2.541 3.629 2.441 1.00 0.55 H new ATOM 0 HD1 TYR A 4 1.887 3.217 6.075 1.00 1.90 H new ATOM 0 HD2 TYR A 4 2.258 6.009 2.821 1.00 1.75 H new ATOM 0 HE1 TYR A 4 1.816 5.099 7.694 1.00 1.99 H new ATOM 0 HE2 TYR A 4 2.202 7.900 4.429 1.00 1.80 H new ATOM 0 HH TYR A 4 2.059 8.520 6.552 1.00 1.15 H new HETATM 52 N DTR A 5 -1.397 3.545 1.983 1.00 0.22 N HETATM 53 CA DTR A 5 -2.330 4.362 1.219 1.00 0.19 C HETATM 54 CB DTR A 5 -3.256 5.129 2.174 1.00 0.29 C HETATM 55 CG DTR A 5 -3.923 4.336 3.265 1.00 0.37 C HETATM 56 CD1 DTR A 5 -3.286 3.695 4.271 1.00 0.46 C HETATM 57 NE1 DTR A 5 -4.200 3.111 5.118 1.00 0.58 N HETATM 58 CE2 DTR A 5 -5.492 3.394 4.734 1.00 0.57 C HETATM 59 CZ2 DTR A 5 -6.743 3.091 5.291 1.00 0.67 C HETATM 60 CH2 DTR A 5 -7.905 3.574 4.669 1.00 0.63 C HETATM 61 CZ3 DTR A 5 -7.800 4.332 3.489 1.00 0.50 C HETATM 62 CE3 DTR A 5 -6.539 4.623 2.934 1.00 0.40 C HETATM 63 CD2 DTR A 5 -5.350 4.169 3.543 1.00 0.43 C HETATM 64 C DTR A 5 -3.096 3.509 0.219 1.00 0.15 C HETATM 65 O DTR A 5 -3.352 3.949 -0.896 1.00 0.19 O HETATM 0 HZ3 DTR A 5 -8.703 4.697 3.000 1.00 0.50 H new HETATM 0 HZ2 DTR A 5 -6.812 2.488 6.196 1.00 0.67 H new HETATM 0 HH2 DTR A 5 -8.884 3.363 5.099 1.00 0.63 H new HETATM 0 HE3 DTR A 5 -6.480 5.210 2.017 1.00 0.40 H new HETATM 0 HE1 DTR A 5 -3.952 2.541 5.927 1.00 0.58 H new HETATM 0 HD1 DTR A 5 -2.204 3.648 4.393 1.00 0.46 H new HETATM 0 HB3 DTR A 5 -2.676 5.925 2.641 1.00 0.29 H new HETATM 0 HB2 DTR A 5 -4.034 5.608 1.579 1.00 0.29 H new HETATM 0 HA DTR A 5 -1.777 5.100 0.638 1.00 0.19 H new ATOM 76 N LYS A 6 -3.395 2.258 0.582 1.00 0.23 N ATOM 77 CA LYS A 6 -3.929 1.243 -0.318 1.00 0.31 C ATOM 78 C LYS A 6 -3.020 0.975 -1.517 1.00 0.26 C ATOM 79 O LYS A 6 -3.458 0.358 -2.480 1.00 0.37 O ATOM 80 CB LYS A 6 -5.364 1.569 -0.754 1.00 0.43 C ATOM 81 CG LYS A 6 -6.284 1.875 0.430 1.00 0.47 C ATOM 82 CD LYS A 6 -6.117 0.854 1.563 1.00 0.61 C ATOM 83 CE LYS A 6 -7.228 1.055 2.597 1.00 0.72 C ATOM 84 NZ LYS A 6 -8.531 0.533 2.133 1.00 1.59 N ATOM 0 H LYS A 6 -3.267 1.919 1.536 1.00 0.23 H new ATOM 0 HA LYS A 6 -3.962 0.315 0.253 1.00 0.31 H new ATOM 0 HB2 LYS A 6 -5.349 2.425 -1.428 1.00 0.43 H new ATOM 0 HB3 LYS A 6 -5.769 0.727 -1.316 1.00 0.43 H new ATOM 0 HG2 LYS A 6 -6.069 2.875 0.808 1.00 0.47 H new ATOM 0 HG3 LYS A 6 -7.321 1.877 0.093 1.00 0.47 H new ATOM 0 HD2 LYS A 6 -6.156 -0.159 1.163 1.00 0.61 H new ATOM 0 HD3 LYS A 6 -5.141 0.973 2.034 1.00 0.61 H new ATOM 0 HE2 LYS A 6 -6.950 0.557 3.526 1.00 0.72 H new ATOM 0 HE3 LYS A 6 -7.324 2.117 2.821 1.00 0.72 H new ATOM 0 HZ1 LYS A 6 -9.208 0.537 2.923 1.00 1.59 H new ATOM 0 HZ2 LYS A 6 -8.892 1.134 1.365 1.00 1.59 H new ATOM 0 HZ3 LYS A 6 -8.411 -0.439 1.784 1.00 1.59 H new ATOM 98 N THR A 7 -1.747 1.368 -1.439 1.00 0.14 N ATOM 99 CA THR A 7 -0.776 1.035 -2.469 1.00 0.18 C ATOM 100 C THR A 7 -0.616 -0.484 -2.595 1.00 0.17 C ATOM 101 O THR A 7 -0.564 -0.979 -3.715 1.00 0.29 O ATOM 102 CB THR A 7 0.507 1.828 -2.211 1.00 0.22 C ATOM 103 OG1 THR A 7 1.385 1.778 -3.307 1.00 0.33 O ATOM 104 CG2 THR A 7 1.185 1.293 -0.964 1.00 0.23 C ATOM 0 H THR A 7 -1.369 1.919 -0.668 1.00 0.14 H new ATOM 0 HA THR A 7 -1.118 1.339 -3.458 1.00 0.18 H new ATOM 0 HB THR A 7 0.238 2.874 -2.065 1.00 0.22 H new ATOM 0 HG1 THR A 7 2.191 2.297 -3.104 1.00 0.33 H new ATOM 0 HG21 THR A 7 2.100 1.856 -0.777 1.00 0.23 H new ATOM 0 HG22 THR A 7 0.514 1.398 -0.112 1.00 0.23 H new ATOM 0 HG23 THR A 7 1.429 0.240 -1.106 1.00 0.23 H new ATOM 112 N CYS A 8 -0.592 -1.202 -1.460 1.00 0.14 N ATOM 113 CA CYS A 8 -0.444 -2.654 -1.337 1.00 0.16 C ATOM 114 C CYS A 8 0.433 -3.210 -2.457 1.00 0.17 C ATOM 115 O CYS A 8 -0.073 -3.831 -3.390 1.00 0.29 O ATOM 116 CB CYS A 8 -1.823 -3.307 -1.287 1.00 0.25 C ATOM 117 SG CYS A 8 -2.640 -3.354 0.344 1.00 0.37 S ATOM 0 H CYS A 8 -0.681 -0.752 -0.549 1.00 0.14 H new ATOM 0 HA CYS A 8 0.067 -2.891 -0.404 1.00 0.16 H new ATOM 0 HB2 CYS A 8 -2.476 -2.779 -1.981 1.00 0.25 H new ATOM 0 HB3 CYS A 8 -1.730 -4.330 -1.652 1.00 0.25 H new ATOM 122 N THR A 9 1.726 -2.897 -2.355 1.00 0.22 N ATOM 123 CA THR A 9 2.704 -3.077 -3.413 1.00 0.23 C ATOM 124 C THR A 9 3.128 -4.544 -3.586 1.00 0.57 C ATOM 125 O THR A 9 4.324 -4.735 -3.908 1.00 1.14 O ATOM 126 CB THR A 9 3.911 -2.152 -3.151 1.00 0.67 C ATOM 127 OG1 THR A 9 4.799 -2.687 -2.194 1.00 1.50 O ATOM 128 CG2 THR A 9 3.558 -0.746 -2.680 1.00 0.37 C ATOM 129 OXT THR A 9 2.301 -5.452 -3.362 1.00 1.56 O ATOM 0 H THR A 9 2.127 -2.500 -1.505 1.00 0.22 H new ATOM 0 HA THR A 9 2.241 -2.799 -4.360 1.00 0.23 H new ATOM 0 HB THR A 9 4.374 -2.084 -4.135 1.00 0.67 H new ATOM 0 HG1 THR A 9 4.982 -2.014 -1.505 1.00 1.50 H new ATOM 0 HG21 THR A 9 4.473 -0.174 -2.524 1.00 0.37 H new ATOM 0 HG22 THR A 9 2.946 -0.252 -3.435 1.00 0.37 H new ATOM 0 HG23 THR A 9 3.002 -0.805 -1.744 1.00 0.37 H new TER 137 THR A 9 HETATM 138 CA CH4 A 0 4.455 -5.368 -0.219 1.00 1.25 C HETATM 139 CB1 CH4 A 0 5.862 -5.891 0.099 1.00 1.50 C HETATM 140 NG1 CH4 A 0 6.864 -4.844 0.377 1.00 1.44 N HETATM 141 CD1 CH4 A 0 7.283 -4.098 -0.821 1.00 1.40 C HETATM 142 CE1 CH4 A 0 8.720 -3.605 -0.662 1.00 2.52 C HETATM 143 NZ1 CH4 A 0 9.609 -4.721 -0.298 1.00 3.10 N HETATM 144 CB2 CH4 A 0 3.592 -6.620 -0.365 1.00 1.71 C HETATM 145 NG2 CH4 A 0 2.189 -6.285 -0.659 1.00 1.83 N HETATM 146 CD2 CH4 A 0 1.319 -7.125 0.180 1.00 2.18 C HETATM 147 CE2 CH4 A 0 -0.135 -7.030 -0.266 1.00 3.09 C HETATM 148 NZ2 CH4 A 0 -0.549 -8.279 -0.923 1.00 3.81 N HETATM 149 C CH4 A 0 3.903 -4.449 0.869 1.00 0.95 C HETATM 150 O CH4 A 0 3.269 -4.901 1.821 1.00 1.26 O HETATM 0 HZ22 CH4 A 0 -1.499 -8.376 -1.281 1.00 3.81 H new HETATM 0 HZ21 CH4 A 0 0.114 -9.048 -1.021 1.00 3.81 H new HETATM 0 HZ12 CH4 A 0 10.605 -4.554 -0.155 1.00 3.10 H new HETATM 0 HZ11 CH4 A 0 9.229 -5.661 -0.189 1.00 3.10 H new HETATM 0 HE23 CH4 A 0 -0.775 -6.834 0.595 1.00 3.09 H new HETATM 0 HE22 CH4 A 0 -0.258 -6.192 -0.952 1.00 3.09 H new HETATM 0 HE13 CH4 A 0 9.060 -3.150 -1.592 1.00 2.52 H new HETATM 0 HE12 CH4 A 0 8.763 -2.832 0.106 1.00 2.52 H new HETATM 0 HD23 CH4 A 0 1.651 -8.162 0.129 1.00 2.18 H new HETATM 0 HD22 CH4 A 0 1.404 -6.814 1.221 1.00 2.18 H new HETATM 0 HD13 CH4 A 0 7.206 -4.736 -1.701 1.00 1.40 H new HETATM 0 HD12 CH4 A 0 6.616 -3.251 -0.982 1.00 1.40 H new HETATM 0 HB23 CH4 A 0 3.991 -7.246 -1.163 1.00 1.71 H new HETATM 0 HB22 CH4 A 0 3.641 -7.205 0.554 1.00 1.71 H new HETATM 0 HB13 CH4 A 0 5.801 -6.554 0.962 1.00 1.50 H new HETATM 0 HB12 CH4 A 0 6.209 -6.492 -0.741 1.00 1.50 H new HETATM 0 HG2 CH4 A 0 1.872 -5.587 -1.332 1.00 1.83 H new HETATM 0 HG1 CH4 A 0 7.231 -4.655 1.310 1.00 1.44 H new HETATM 0 HA CH4 A 0 4.465 -4.756 -1.121 1.00 1.25 H new