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 36:sc= -0.55 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 2 3.898 -3.120 1.047 1.00 0.45 N HETATM 2 CA DPN A 2 3.852 -1.852 1.763 1.00 0.39 C HETATM 3 C DPN A 2 2.540 -1.122 1.569 1.00 0.62 C HETATM 4 O DPN A 2 2.498 -0.135 0.842 1.00 1.58 O HETATM 5 CB DPN A 2 4.165 -2.023 3.247 1.00 0.77 C HETATM 6 CG DPN A 2 5.569 -2.502 3.525 1.00 1.25 C HETATM 7 CD1 DPN A 2 6.651 -1.627 3.326 1.00 2.17 C HETATM 8 CD2 DPN A 2 5.794 -3.811 3.981 1.00 1.81 C HETATM 9 CE1 DPN A 2 7.961 -2.057 3.594 1.00 2.75 C HETATM 10 CE2 DPN A 2 7.105 -4.243 4.248 1.00 2.40 C HETATM 11 CZ DPN A 2 8.188 -3.366 4.058 1.00 2.63 C HETATM 0 HZ DPN A 2 9.204 -3.700 4.270 1.00 2.63 H new HETATM 0 HE2 DPN A 2 7.282 -5.258 4.603 1.00 2.40 H new HETATM 0 HE1 DPN A 2 8.800 -1.378 3.443 1.00 2.75 H new HETATM 0 HD2 DPN A 2 4.954 -4.490 4.128 1.00 1.81 H new HETATM 0 HD1 DPN A 2 6.473 -0.614 2.964 1.00 2.17 H new HETATM 0 HB3 DPN A 2 4.010 -1.070 3.753 1.00 0.77 H new HETATM 0 HB2 DPN A 2 3.458 -2.732 3.678 1.00 0.77 H new HETATM 0 HA DPN A 2 4.634 -1.231 1.325 1.00 0.39 H new ATOM 21 N CYS A 3 1.467 -1.562 2.220 1.00 0.38 N ATOM 22 CA CYS A 3 0.167 -0.981 1.984 1.00 0.29 C ATOM 23 C CYS A 3 -0.006 0.306 2.790 1.00 0.35 C ATOM 24 O CYS A 3 -0.714 0.354 3.792 1.00 0.79 O ATOM 25 CB CYS A 3 -0.919 -2.022 2.246 1.00 0.52 C ATOM 26 SG CYS A 3 -2.423 -1.772 1.263 1.00 1.71 S ATOM 0 H CYS A 3 1.480 -2.314 2.909 1.00 0.38 H new ATOM 0 HA CYS A 3 0.075 -0.687 0.938 1.00 0.29 H new ATOM 0 HB2 CYS A 3 -0.518 -3.013 2.034 1.00 0.52 H new ATOM 0 HB3 CYS A 3 -1.180 -2.003 3.304 1.00 0.52 H new ATOM 31 N TYR A 4 0.621 1.379 2.313 1.00 0.19 N ATOM 32 CA TYR A 4 0.744 2.647 2.998 1.00 0.30 C ATOM 33 C TYR A 4 0.091 3.701 2.118 1.00 0.33 C ATOM 34 O TYR A 4 0.697 4.658 1.648 1.00 0.80 O ATOM 35 CB TYR A 4 2.218 2.924 3.268 1.00 0.45 C ATOM 36 CG TYR A 4 2.421 4.127 4.165 1.00 0.47 C ATOM 37 CD1 TYR A 4 1.922 4.109 5.480 1.00 2.10 C ATOM 38 CD2 TYR A 4 3.048 5.283 3.667 1.00 1.78 C ATOM 39 CE1 TYR A 4 2.029 5.249 6.295 1.00 2.09 C ATOM 40 CE2 TYR A 4 3.169 6.423 4.478 1.00 1.82 C ATOM 41 CZ TYR A 4 2.654 6.415 5.793 1.00 0.57 C ATOM 42 OH TYR A 4 2.753 7.537 6.561 1.00 0.65 O ATOM 0 H TYR A 4 1.074 1.380 1.399 1.00 0.19 H new ATOM 0 HA TYR A 4 0.243 2.649 3.966 1.00 0.30 H new ATOM 0 HB2 TYR A 4 2.671 2.048 3.731 1.00 0.45 H new ATOM 0 HB3 TYR A 4 2.734 3.088 2.322 1.00 0.45 H new ATOM 0 HD1 TYR A 4 1.454 3.215 5.865 1.00 2.10 H new ATOM 0 HD2 TYR A 4 3.437 5.294 2.660 1.00 1.78 H new ATOM 0 HE1 TYR A 4 1.636 5.235 7.301 1.00 2.09 H new ATOM 0 HE2 TYR A 4 3.657 7.307 4.095 1.00 1.82 H new ATOM 0 HH TYR A 4 3.212 8.240 6.056 1.00 0.65 H new HETATM 52 N DTR A 5 -1.186 3.449 1.874 1.00 0.25 N HETATM 53 CA DTR A 5 -2.097 4.330 1.160 1.00 0.17 C HETATM 54 CB DTR A 5 -2.942 5.125 2.166 1.00 0.26 C HETATM 55 CG DTR A 5 -3.584 4.353 3.288 1.00 0.32 C HETATM 56 CD1 DTR A 5 -2.922 3.684 4.259 1.00 0.42 C HETATM 57 NE1 DTR A 5 -3.813 3.128 5.148 1.00 0.51 N HETATM 58 CE2 DTR A 5 -5.109 3.474 4.839 1.00 0.45 C HETATM 59 CZ2 DTR A 5 -6.338 3.225 5.467 1.00 0.50 C HETATM 60 CH2 DTR A 5 -7.510 3.765 4.914 1.00 0.43 C HETATM 61 CZ3 DTR A 5 -7.438 4.529 3.735 1.00 0.38 C HETATM 62 CE3 DTR A 5 -6.199 4.762 3.109 1.00 0.32 C HETATM 63 CD2 DTR A 5 -4.998 4.248 3.644 1.00 0.33 C HETATM 64 C DTR A 5 -2.945 3.520 0.188 1.00 0.15 C HETATM 65 O DTR A 5 -3.148 3.934 -0.947 1.00 0.28 O HETATM 0 HZ3 DTR A 5 -8.349 4.944 3.303 1.00 0.38 H new HETATM 0 HZ2 DTR A 5 -6.383 2.620 6.373 1.00 0.50 H new HETATM 0 HH2 DTR A 5 -8.472 3.593 5.396 1.00 0.43 H new HETATM 0 HE3 DTR A 5 -6.166 5.351 2.193 1.00 0.32 H new HETATM 0 HE1 DTR A 5 -3.547 2.536 5.935 1.00 0.51 H new HETATM 0 HD1 DTR A 5 -1.838 3.598 4.328 1.00 0.42 H new HETATM 0 HB3 DTR A 5 -2.308 5.895 2.605 1.00 0.26 H new HETATM 0 HB2 DTR A 5 -3.730 5.638 1.614 1.00 0.26 H new HETATM 0 HA DTR A 5 -1.536 5.053 0.568 1.00 0.17 H new ATOM 76 N LYS A 6 -3.363 2.318 0.598 1.00 0.21 N ATOM 77 CA LYS A 6 -3.980 1.307 -0.257 1.00 0.30 C ATOM 78 C LYS A 6 -3.150 0.972 -1.497 1.00 0.27 C ATOM 79 O LYS A 6 -3.662 0.350 -2.418 1.00 0.34 O ATOM 80 CB LYS A 6 -5.420 1.699 -0.617 1.00 0.39 C ATOM 81 CG LYS A 6 -6.269 2.063 0.606 1.00 0.40 C ATOM 82 CD LYS A 6 -6.039 1.103 1.780 1.00 0.48 C ATOM 83 CE LYS A 6 -7.112 1.316 2.851 1.00 0.57 C ATOM 84 NZ LYS A 6 -8.189 0.307 2.775 1.00 1.08 N ATOM 0 H LYS A 6 -3.277 2.015 1.568 1.00 0.21 H new ATOM 0 HA LYS A 6 -4.014 0.386 0.325 1.00 0.30 H new ATOM 0 HB2 LYS A 6 -5.399 2.547 -1.302 1.00 0.39 H new ATOM 0 HB3 LYS A 6 -5.893 0.872 -1.147 1.00 0.39 H new ATOM 0 HG2 LYS A 6 -6.033 3.080 0.920 1.00 0.40 H new ATOM 0 HG3 LYS A 6 -7.324 2.051 0.330 1.00 0.40 H new ATOM 0 HD2 LYS A 6 -6.066 0.072 1.427 1.00 0.48 H new ATOM 0 HD3 LYS A 6 -5.050 1.269 2.207 1.00 0.48 H new ATOM 0 HE2 LYS A 6 -6.650 1.277 3.838 1.00 0.57 H new ATOM 0 HE3 LYS A 6 -7.541 2.312 2.739 1.00 0.57 H new ATOM 0 HZ1 LYS A 6 -8.891 0.492 3.519 1.00 1.08 H new ATOM 0 HZ2 LYS A 6 -8.649 0.360 1.844 1.00 1.08 H new ATOM 0 HZ3 LYS A 6 -7.785 -0.642 2.908 1.00 1.08 H new ATOM 98 N THR A 7 -1.857 1.306 -1.494 1.00 0.17 N ATOM 99 CA THR A 7 -0.953 0.922 -2.566 1.00 0.15 C ATOM 100 C THR A 7 -0.793 -0.600 -2.622 1.00 0.17 C ATOM 101 O THR A 7 -0.752 -1.160 -3.710 1.00 0.28 O ATOM 102 CB THR A 7 0.343 1.717 -2.411 1.00 0.17 C ATOM 103 OG1 THR A 7 1.161 1.606 -3.549 1.00 0.23 O ATOM 104 CG2 THR A 7 1.083 1.237 -1.183 1.00 0.18 C ATOM 0 H THR A 7 -1.415 1.847 -0.751 1.00 0.17 H new ATOM 0 HA THR A 7 -1.357 1.178 -3.546 1.00 0.15 H new ATOM 0 HB THR A 7 0.086 2.770 -2.298 1.00 0.17 H new ATOM 0 HG1 THR A 7 1.980 2.128 -3.416 1.00 0.23 H new ATOM 0 HG21 THR A 7 2.008 1.803 -1.071 1.00 0.18 H new ATOM 0 HG22 THR A 7 0.459 1.384 -0.302 1.00 0.18 H new ATOM 0 HG23 THR A 7 1.317 0.178 -1.290 1.00 0.18 H new ATOM 112 N CYS A 8 -0.732 -1.253 -1.451 1.00 0.19 N ATOM 113 CA CYS A 8 -0.443 -2.674 -1.261 1.00 0.15 C ATOM 114 C CYS A 8 0.535 -3.171 -2.322 1.00 0.13 C ATOM 115 O CYS A 8 0.159 -3.926 -3.214 1.00 0.19 O ATOM 116 CB CYS A 8 -1.745 -3.473 -1.270 1.00 0.22 C ATOM 117 SG CYS A 8 -2.670 -3.559 0.298 1.00 0.52 S ATOM 0 H CYS A 8 -0.893 -0.773 -0.566 1.00 0.19 H new ATOM 0 HA CYS A 8 0.034 -2.817 -0.292 1.00 0.15 H new ATOM 0 HB2 CYS A 8 -2.401 -3.044 -2.028 1.00 0.22 H new ATOM 0 HB3 CYS A 8 -1.516 -4.491 -1.585 1.00 0.22 H new ATOM 122 N THR A 9 1.780 -2.711 -2.209 1.00 0.20 N ATOM 123 CA THR A 9 2.746 -2.830 -3.288 1.00 0.22 C ATOM 124 C THR A 9 3.063 -4.280 -3.655 1.00 0.53 C ATOM 125 O THR A 9 3.503 -5.003 -2.731 1.00 1.73 O ATOM 126 CB THR A 9 4.015 -2.076 -2.903 1.00 0.77 C ATOM 127 OG1 THR A 9 4.594 -2.647 -1.749 1.00 1.66 O ATOM 128 CG2 THR A 9 3.745 -0.609 -2.599 1.00 0.39 C ATOM 129 OXT THR A 9 2.990 -4.606 -4.857 1.00 2.12 O ATOM 0 H THR A 9 2.140 -2.250 -1.373 1.00 0.20 H new ATOM 0 HA THR A 9 2.303 -2.390 -4.181 1.00 0.22 H new ATOM 0 HB THR A 9 4.686 -2.149 -3.759 1.00 0.77 H new ATOM 0 HG1 THR A 9 4.471 -3.619 -1.768 1.00 1.66 H new ATOM 0 HG21 THR A 9 4.679 -0.115 -2.330 1.00 0.39 H new ATOM 0 HG22 THR A 9 3.320 -0.127 -3.480 1.00 0.39 H new ATOM 0 HG23 THR A 9 3.042 -0.533 -1.769 1.00 0.39 H new TER 137 THR A 9 HETATM 138 CA CH4 A 0 3.465 -5.423 0.415 1.00 1.40 C HETATM 139 CB1 CH4 A 0 4.801 -6.093 0.789 1.00 1.68 C HETATM 140 NG1 CH4 A 0 5.976 -5.210 0.958 1.00 1.60 N HETATM 141 CD1 CH4 A 0 6.671 -4.781 -0.267 1.00 1.55 C HETATM 142 CE1 CH4 A 0 6.960 -5.958 -1.195 1.00 2.65 C HETATM 143 NZ1 CH4 A 0 6.130 -5.878 -2.409 1.00 3.69 N HETATM 144 CB2 CH4 A 0 2.499 -6.600 0.645 1.00 1.94 C HETATM 145 NG2 CH4 A 0 1.077 -6.294 0.414 1.00 2.15 N HETATM 146 CD2 CH4 A 0 0.749 -6.317 -1.019 1.00 2.43 C HETATM 147 CE2 CH4 A 0 -0.616 -6.953 -1.255 1.00 3.45 C HETATM 148 NZ2 CH4 A 0 -0.553 -8.396 -0.971 1.00 3.84 N HETATM 149 C CH4 A 0 3.134 -4.193 1.259 1.00 0.98 C HETATM 150 O CH4 A 0 2.216 -4.216 2.078 1.00 1.28 O HETATM 0 HZ22 CH4 A 0 -1.386 -8.974 -1.080 1.00 3.84 H new HETATM 0 HZ21 CH4 A 0 0.324 -8.818 -0.665 1.00 3.84 H new HETATM 0 HZ12 CH4 A 0 6.209 -6.596 -3.129 1.00 3.69 H new HETATM 0 HZ11 CH4 A 0 5.476 -5.104 -2.530 1.00 3.69 H new HETATM 0 HE23 CH4 A 0 -1.362 -6.480 -0.617 1.00 3.45 H new HETATM 0 HE22 CH4 A 0 -0.929 -6.790 -2.286 1.00 3.45 H new HETATM 0 HE13 CH4 A 0 8.015 -5.961 -1.469 1.00 2.65 H new HETATM 0 HE12 CH4 A 0 6.763 -6.895 -0.674 1.00 2.65 H new HETATM 0 HD23 CH4 A 0 0.754 -5.301 -1.414 1.00 2.43 H new HETATM 0 HD22 CH4 A 0 1.513 -6.874 -1.562 1.00 2.43 H new HETATM 0 HD13 CH4 A 0 6.062 -4.045 -0.792 1.00 1.55 H new HETATM 0 HD12 CH4 A 0 7.607 -4.289 -0.001 1.00 1.55 H new HETATM 0 HB23 CH4 A 0 2.789 -7.422 -0.010 1.00 1.94 H new HETATM 0 HB22 CH4 A 0 2.617 -6.952 1.670 1.00 1.94 H new HETATM 0 HB13 CH4 A 0 4.655 -6.642 1.719 1.00 1.68 H new HETATM 0 HB12 CH4 A 0 5.038 -6.827 0.019 1.00 1.68 H new HETATM 0 HG2 CH4 A 0 0.405 -6.092 1.154 1.00 2.15 H new HETATM 0 HG1 CH4 A 0 6.290 -4.912 1.881 1.00 1.60 H new HETATM 0 HA CH4 A 0 3.440 -5.003 -0.591 1.00 1.40 H new