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+ 174:sc= -0.207 (180deg=-0.319) USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.0225 USER MOD Single : A 9 THR OG1 : rot -120:sc= -2.03! USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 2 4.133 -3.211 0.812 1.00 0.46 N HETATM 2 CA DPN A 2 3.750 -2.176 1.769 1.00 0.33 C HETATM 3 C DPN A 2 2.330 -1.711 1.475 1.00 0.47 C HETATM 4 O DPN A 2 1.959 -1.652 0.310 1.00 1.31 O HETATM 5 CB DPN A 2 3.974 -2.633 3.214 1.00 0.64 C HETATM 6 CG DPN A 2 5.349 -3.230 3.432 1.00 0.91 C HETATM 7 CD1 DPN A 2 5.508 -4.621 3.569 1.00 2.17 C HETATM 8 CD2 DPN A 2 6.479 -2.395 3.412 1.00 2.73 C HETATM 9 CE1 DPN A 2 6.795 -5.175 3.683 1.00 2.26 C HETATM 10 CE2 DPN A 2 7.766 -2.947 3.530 1.00 3.28 C HETATM 11 CZ DPN A 2 7.925 -4.338 3.663 1.00 2.12 C HETATM 0 HZ DPN A 2 8.923 -4.767 3.751 1.00 2.12 H new HETATM 0 HE2 DPN A 2 8.641 -2.297 3.518 1.00 3.28 H new HETATM 0 HE1 DPN A 2 6.917 -6.253 3.787 1.00 2.26 H new HETATM 0 HD2 DPN A 2 6.357 -1.317 3.305 1.00 2.73 H new HETATM 0 HD1 DPN A 2 4.632 -5.270 3.587 1.00 2.17 H new HETATM 0 HB3 DPN A 2 3.841 -1.784 3.884 1.00 0.64 H new HETATM 0 HB2 DPN A 2 3.216 -3.370 3.479 1.00 0.64 H new HETATM 0 HA DPN A 2 4.399 -1.308 1.651 1.00 0.33 H new ATOM 21 N CYS A 3 1.534 -1.297 2.466 1.00 0.41 N ATOM 22 CA CYS A 3 0.216 -0.756 2.161 1.00 0.33 C ATOM 23 C CYS A 3 -0.031 0.543 2.917 1.00 0.36 C ATOM 24 O CYS A 3 -0.835 0.621 3.841 1.00 0.67 O ATOM 25 CB CYS A 3 -0.874 -1.813 2.351 1.00 0.45 C ATOM 26 SG CYS A 3 -2.332 -1.546 1.303 1.00 1.81 S ATOM 0 H CYS A 3 1.774 -1.326 3.457 1.00 0.41 H new ATOM 0 HA CYS A 3 0.178 -0.490 1.105 1.00 0.33 H new ATOM 0 HB2 CYS A 3 -0.457 -2.797 2.135 1.00 0.45 H new ATOM 0 HB3 CYS A 3 -1.184 -1.820 3.396 1.00 0.45 H new ATOM 31 N TYR A 4 0.647 1.595 2.464 1.00 0.32 N ATOM 32 CA TYR A 4 0.628 2.911 3.061 1.00 0.40 C ATOM 33 C TYR A 4 -0.077 3.841 2.086 1.00 0.37 C ATOM 34 O TYR A 4 0.512 4.715 1.459 1.00 0.71 O ATOM 35 CB TYR A 4 2.058 3.346 3.362 1.00 0.55 C ATOM 36 CG TYR A 4 2.100 4.568 4.252 1.00 0.63 C ATOM 37 CD1 TYR A 4 1.721 4.451 5.602 1.00 1.83 C ATOM 38 CD2 TYR A 4 2.454 5.821 3.726 1.00 1.75 C ATOM 39 CE1 TYR A 4 1.692 5.586 6.429 1.00 1.86 C ATOM 40 CE2 TYR A 4 2.436 6.960 4.549 1.00 1.84 C ATOM 41 CZ TYR A 4 2.052 6.849 5.904 1.00 0.90 C ATOM 42 OH TYR A 4 2.023 7.963 6.688 1.00 1.07 O ATOM 0 H TYR A 4 1.245 1.543 1.639 1.00 0.32 H new ATOM 0 HA TYR A 4 0.089 2.926 4.008 1.00 0.40 H new ATOM 0 HB2 TYR A 4 2.593 2.527 3.844 1.00 0.55 H new ATOM 0 HB3 TYR A 4 2.577 3.559 2.428 1.00 0.55 H new ATOM 0 HD1 TYR A 4 1.452 3.485 6.004 1.00 1.83 H new ATOM 0 HD2 TYR A 4 2.740 5.909 2.688 1.00 1.75 H new ATOM 0 HE1 TYR A 4 1.395 5.494 7.463 1.00 1.86 H new ATOM 0 HE2 TYR A 4 2.716 7.922 4.145 1.00 1.84 H new ATOM 0 HH TYR A 4 2.302 8.741 6.161 1.00 1.07 H new HETATM 52 N DTR A 5 -1.366 3.572 1.929 1.00 0.20 N HETATM 53 CA DTR A 5 -2.288 4.379 1.142 1.00 0.16 C HETATM 54 CB DTR A 5 -3.221 5.169 2.070 1.00 0.25 C HETATM 55 CG DTR A 5 -3.871 4.427 3.209 1.00 0.31 C HETATM 56 CD1 DTR A 5 -3.214 3.829 4.230 1.00 0.37 C HETATM 57 NE1 DTR A 5 -4.111 3.332 5.151 1.00 0.43 N HETATM 58 CE2 DTR A 5 -5.407 3.627 4.794 1.00 0.40 C HETATM 59 CZ2 DTR A 5 -6.641 3.400 5.419 1.00 0.45 C HETATM 60 CH2 DTR A 5 -7.816 3.838 4.787 1.00 0.44 C HETATM 61 CZ3 DTR A 5 -7.738 4.485 3.541 1.00 0.40 C HETATM 62 CE3 DTR A 5 -6.491 4.715 2.929 1.00 0.35 C HETATM 63 CD2 DTR A 5 -5.289 4.298 3.539 1.00 0.34 C HETATM 64 C DTR A 5 -3.048 3.511 0.152 1.00 0.16 C HETATM 65 O DTR A 5 -3.275 3.920 -0.980 1.00 0.23 O HETATM 0 HZ3 DTR A 5 -8.652 4.812 3.044 1.00 0.40 H new HETATM 0 HZ2 DTR A 5 -6.688 2.891 6.382 1.00 0.45 H new HETATM 0 HH2 DTR A 5 -8.785 3.677 5.260 1.00 0.44 H new HETATM 0 HE3 DTR A 5 -6.454 5.225 1.966 1.00 0.35 H new HETATM 0 HE1 DTR A 5 -3.848 2.813 5.989 1.00 0.43 H new HETATM 0 HD1 DTR A 5 -2.130 3.751 4.312 1.00 0.37 H new HETATM 0 HB3 DTR A 5 -2.652 5.997 2.491 1.00 0.25 H new HETATM 0 HB2 DTR A 5 -4.012 5.604 1.459 1.00 0.25 H new HETATM 0 HA DTR A 5 -1.724 5.104 0.555 1.00 0.16 H new ATOM 76 N LYS A 6 -3.377 2.279 0.550 1.00 0.24 N ATOM 77 CA LYS A 6 -3.931 1.247 -0.316 1.00 0.31 C ATOM 78 C LYS A 6 -3.018 0.910 -1.493 1.00 0.23 C ATOM 79 O LYS A 6 -3.454 0.248 -2.427 1.00 0.32 O ATOM 80 CB LYS A 6 -5.354 1.601 -0.776 1.00 0.45 C ATOM 81 CG LYS A 6 -6.281 1.963 0.386 1.00 0.51 C ATOM 82 CD LYS A 6 -6.111 1.006 1.571 1.00 0.59 C ATOM 83 CE LYS A 6 -7.243 1.260 2.565 1.00 0.74 C ATOM 84 NZ LYS A 6 -6.946 0.697 3.897 1.00 1.40 N ATOM 0 H LYS A 6 -3.260 1.968 1.514 1.00 0.24 H new ATOM 0 HA LYS A 6 -3.997 0.340 0.285 1.00 0.31 H new ATOM 0 HB2 LYS A 6 -5.308 2.438 -1.472 1.00 0.45 H new ATOM 0 HB3 LYS A 6 -5.775 0.756 -1.321 1.00 0.45 H new ATOM 0 HG2 LYS A 6 -6.075 2.983 0.711 1.00 0.51 H new ATOM 0 HG3 LYS A 6 -7.316 1.939 0.046 1.00 0.51 H new ATOM 0 HD2 LYS A 6 -6.133 -0.029 1.229 1.00 0.59 H new ATOM 0 HD3 LYS A 6 -5.144 1.163 2.049 1.00 0.59 H new ATOM 0 HE2 LYS A 6 -7.413 2.333 2.655 1.00 0.74 H new ATOM 0 HE3 LYS A 6 -8.165 0.822 2.184 1.00 0.74 H new ATOM 0 HZ1 LYS A 6 -7.691 0.978 4.567 1.00 1.40 H new ATOM 0 HZ2 LYS A 6 -6.910 -0.341 3.835 1.00 1.40 H new ATOM 0 HZ3 LYS A 6 -6.028 1.056 4.229 1.00 1.40 H new ATOM 98 N THR A 7 -1.742 1.298 -1.428 1.00 0.12 N ATOM 99 CA THR A 7 -0.780 0.957 -2.463 1.00 0.16 C ATOM 100 C THR A 7 -0.581 -0.564 -2.551 1.00 0.18 C ATOM 101 O THR A 7 -0.526 -1.094 -3.654 1.00 0.30 O ATOM 102 CB THR A 7 0.480 1.795 -2.235 1.00 0.19 C ATOM 103 OG1 THR A 7 1.350 1.744 -3.336 1.00 0.29 O ATOM 104 CG2 THR A 7 1.177 1.320 -0.973 1.00 0.23 C ATOM 0 H THR A 7 -1.356 1.851 -0.663 1.00 0.12 H new ATOM 0 HA THR A 7 -1.141 1.214 -3.459 1.00 0.16 H new ATOM 0 HB THR A 7 0.183 2.837 -2.117 1.00 0.19 H new ATOM 0 HG1 THR A 7 2.141 2.292 -3.153 1.00 0.29 H new ATOM 0 HG21 THR A 7 2.075 1.915 -0.808 1.00 0.23 H new ATOM 0 HG22 THR A 7 0.505 1.433 -0.122 1.00 0.23 H new ATOM 0 HG23 THR A 7 1.452 0.271 -1.082 1.00 0.23 H new ATOM 112 N CYS A 8 -0.535 -1.253 -1.398 1.00 0.16 N ATOM 113 CA CYS A 8 -0.400 -2.702 -1.244 1.00 0.14 C ATOM 114 C CYS A 8 0.493 -3.300 -2.334 1.00 0.17 C ATOM 115 O CYS A 8 0.013 -4.048 -3.180 1.00 0.23 O ATOM 116 CB CYS A 8 -1.796 -3.325 -1.223 1.00 0.21 C ATOM 117 SG CYS A 8 -2.651 -3.349 0.388 1.00 0.37 S ATOM 0 H CYS A 8 -0.595 -0.779 -0.497 1.00 0.16 H new ATOM 0 HA CYS A 8 0.096 -2.928 -0.300 1.00 0.14 H new ATOM 0 HB2 CYS A 8 -2.422 -2.785 -1.933 1.00 0.21 H new ATOM 0 HB3 CYS A 8 -1.718 -4.351 -1.583 1.00 0.21 H new ATOM 122 N THR A 9 1.768 -2.907 -2.303 1.00 0.22 N ATOM 123 CA THR A 9 2.648 -2.890 -3.459 1.00 0.19 C ATOM 124 C THR A 9 3.028 -4.277 -3.994 1.00 0.71 C ATOM 125 O THR A 9 3.987 -4.857 -3.435 1.00 1.21 O ATOM 126 CB THR A 9 3.888 -2.053 -3.126 1.00 0.65 C ATOM 127 OG1 THR A 9 4.646 -2.612 -2.080 1.00 1.51 O ATOM 128 CG2 THR A 9 3.572 -0.628 -2.703 1.00 0.33 C ATOM 129 OXT THR A 9 2.447 -4.678 -5.024 1.00 2.33 O ATOM 0 H THR A 9 2.223 -2.585 -1.449 1.00 0.22 H new ATOM 0 HA THR A 9 2.092 -2.434 -4.278 1.00 0.19 H new ATOM 0 HB THR A 9 4.445 -2.047 -4.063 1.00 0.65 H new ATOM 0 HG1 THR A 9 4.700 -1.974 -1.338 1.00 1.51 H new ATOM 0 HG21 THR A 9 4.500 -0.099 -2.484 1.00 0.33 H new ATOM 0 HG22 THR A 9 3.045 -0.118 -3.509 1.00 0.33 H new ATOM 0 HG23 THR A 9 2.944 -0.644 -1.812 1.00 0.33 H new TER 137 THR A 9 HETATM 138 CA CH4 A 0 4.338 -5.394 -0.225 1.00 1.23 C HETATM 139 CB1 CH4 A 0 5.762 -5.861 0.121 1.00 1.47 C HETATM 140 NG1 CH4 A 0 6.731 -4.788 0.435 1.00 1.38 N HETATM 141 CD1 CH4 A 0 7.095 -3.912 -0.692 1.00 1.37 C HETATM 142 CE1 CH4 A 0 7.338 -4.712 -1.968 1.00 2.20 C HETATM 143 NZ1 CH4 A 0 7.800 -3.840 -3.058 1.00 3.07 N HETATM 144 CB2 CH4 A 0 3.559 -6.697 -0.402 1.00 1.73 C HETATM 145 NG2 CH4 A 0 2.148 -6.460 -0.743 1.00 1.85 N HETATM 146 CD2 CH4 A 0 1.786 -7.338 -1.867 1.00 2.69 C HETATM 147 CE2 CH4 A 0 0.326 -7.174 -2.275 1.00 3.52 C HETATM 148 NZ2 CH4 A 0 -0.564 -7.114 -1.104 1.00 3.92 N HETATM 149 C CH4 A 0 3.713 -4.477 0.826 1.00 0.91 C HETATM 150 O CH4 A 0 2.900 -4.906 1.645 1.00 1.18 O HETATM 0 HZ22 CH4 A 0 -1.570 -7.005 -1.233 1.00 3.92 H new HETATM 0 HZ21 CH4 A 0 -0.175 -7.181 -0.164 1.00 3.92 H new HETATM 0 HZ12 CH4 A 0 8.004 -4.235 -3.976 1.00 3.07 H new HETATM 0 HZ11 CH4 A 0 7.916 -2.840 -2.896 1.00 3.07 H new HETATM 0 HE23 CH4 A 0 0.213 -6.264 -2.865 1.00 3.52 H new HETATM 0 HE22 CH4 A 0 0.031 -8.007 -2.914 1.00 3.52 H new HETATM 0 HE13 CH4 A 0 8.080 -5.488 -1.779 1.00 2.20 H new HETATM 0 HE12 CH4 A 0 6.419 -5.216 -2.266 1.00 2.20 H new HETATM 0 HD23 CH4 A 0 2.427 -7.117 -2.720 1.00 2.69 H new HETATM 0 HD22 CH4 A 0 1.970 -8.376 -1.590 1.00 2.69 H new HETATM 0 HD13 CH4 A 0 6.299 -3.187 -0.862 1.00 1.37 H new HETATM 0 HD12 CH4 A 0 7.992 -3.347 -0.440 1.00 1.37 H new HETATM 0 HB23 CH4 A 0 4.025 -7.293 -1.186 1.00 1.73 H new HETATM 0 HB22 CH4 A 0 3.616 -7.280 0.517 1.00 1.73 H new HETATM 0 HB13 CH4 A 0 5.706 -6.536 0.975 1.00 1.47 H new HETATM 0 HB12 CH4 A 0 6.148 -6.440 -0.718 1.00 1.47 H new HETATM 0 HG2 CH4 A 0 1.526 -5.799 -0.279 1.00 1.85 H new HETATM 0 HG1 CH4 A 0 7.121 -4.663 1.369 1.00 1.38 H new HETATM 0 HA CH4 A 0 4.330 -4.770 -1.119 1.00 1.23 H new