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= -0.0147 (180deg=-0.0147) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 2 3.917 -3.465 0.863 1.00 0.56 N HETATM 2 CA DPN A 2 3.711 -2.226 1.609 1.00 0.37 C HETATM 3 C DPN A 2 2.310 -1.691 1.376 1.00 0.48 C HETATM 4 O DPN A 2 1.929 -1.510 0.232 1.00 1.28 O HETATM 5 CB DPN A 2 4.074 -2.356 3.091 1.00 0.61 C HETATM 6 CG DPN A 2 5.388 -3.060 3.360 1.00 0.94 C HETATM 7 CD1 DPN A 2 6.600 -2.489 2.933 1.00 1.68 C HETATM 8 CD2 DPN A 2 5.390 -4.321 3.983 1.00 1.70 C HETATM 9 CE1 DPN A 2 7.807 -3.187 3.120 1.00 2.10 C HETATM 10 CE2 DPN A 2 6.592 -5.022 4.160 1.00 2.16 C HETATM 11 CZ DPN A 2 7.803 -4.455 3.728 1.00 2.06 C HETATM 0 HZ DPN A 2 8.739 -4.998 3.864 1.00 2.06 H new HETATM 0 HE2 DPN A 2 6.587 -6.005 4.632 1.00 2.16 H new HETATM 0 HE1 DPN A 2 8.748 -2.744 2.793 1.00 2.10 H new HETATM 0 HD2 DPN A 2 4.453 -4.756 4.330 1.00 1.70 H new HETATM 0 HD1 DPN A 2 6.604 -1.508 2.458 1.00 1.68 H new HETATM 0 HB3 DPN A 2 4.115 -1.359 3.530 1.00 0.61 H new HETATM 0 HB2 DPN A 2 3.276 -2.897 3.601 1.00 0.61 H new HETATM 0 HA DPN A 2 4.408 -1.484 1.221 1.00 0.37 H new ATOM 21 N CYS A 3 1.555 -1.345 2.419 1.00 0.39 N ATOM 22 CA CYS A 3 0.173 -0.928 2.275 1.00 0.32 C ATOM 23 C CYS A 3 -0.013 0.460 2.889 1.00 0.35 C ATOM 24 O CYS A 3 -0.797 0.647 3.817 1.00 0.67 O ATOM 25 CB CYS A 3 -0.731 -1.977 2.922 1.00 0.52 C ATOM 26 SG CYS A 3 -1.051 -3.518 2.006 1.00 1.54 S ATOM 0 H CYS A 3 1.890 -1.348 3.383 1.00 0.39 H new ATOM 0 HA CYS A 3 -0.100 -0.853 1.222 1.00 0.32 H new ATOM 0 HB2 CYS A 3 -0.294 -2.246 3.884 1.00 0.52 H new ATOM 0 HB3 CYS A 3 -1.692 -1.507 3.129 1.00 0.52 H new ATOM 31 N TYR A 4 0.683 1.461 2.347 1.00 0.19 N ATOM 32 CA TYR A 4 0.727 2.800 2.898 1.00 0.25 C ATOM 33 C TYR A 4 0.047 3.731 1.905 1.00 0.24 C ATOM 34 O TYR A 4 0.675 4.461 1.149 1.00 0.53 O ATOM 35 CB TYR A 4 2.176 3.181 3.187 1.00 0.37 C ATOM 36 CG TYR A 4 2.310 4.465 3.978 1.00 0.43 C ATOM 37 CD1 TYR A 4 1.770 4.547 5.275 1.00 1.60 C ATOM 38 CD2 TYR A 4 2.965 5.575 3.418 1.00 1.80 C ATOM 39 CE1 TYR A 4 1.879 5.736 6.013 1.00 1.55 C ATOM 40 CE2 TYR A 4 3.088 6.765 4.157 1.00 1.94 C ATOM 41 CZ TYR A 4 2.547 6.853 5.458 1.00 0.70 C ATOM 42 OH TYR A 4 2.676 8.013 6.163 1.00 0.88 O ATOM 0 H TYR A 4 1.239 1.353 1.498 1.00 0.19 H new ATOM 0 HA TYR A 4 0.196 2.871 3.847 1.00 0.25 H new ATOM 0 HB2 TYR A 4 2.655 2.371 3.738 1.00 0.37 H new ATOM 0 HB3 TYR A 4 2.712 3.286 2.244 1.00 0.37 H new ATOM 0 HD1 TYR A 4 1.270 3.692 5.704 1.00 1.60 H new ATOM 0 HD2 TYR A 4 3.374 5.514 2.420 1.00 1.80 H new ATOM 0 HE1 TYR A 4 1.453 5.798 7.004 1.00 1.55 H new ATOM 0 HE2 TYR A 4 3.598 7.615 3.728 1.00 1.94 H new ATOM 0 HH TYR A 4 3.164 8.671 5.625 1.00 0.88 H new HETATM 52 N DTR A 5 -1.275 3.618 1.887 1.00 0.17 N HETATM 53 CA DTR A 5 -2.182 4.427 1.087 1.00 0.16 C HETATM 54 CB DTR A 5 -3.060 5.285 2.010 1.00 0.23 C HETATM 55 CG DTR A 5 -3.720 4.597 3.176 1.00 0.27 C HETATM 56 CD1 DTR A 5 -3.073 4.025 4.218 1.00 0.32 C HETATM 57 NE1 DTR A 5 -3.977 3.562 5.147 1.00 0.38 N HETATM 58 CE2 DTR A 5 -5.270 3.855 4.776 1.00 0.37 C HETATM 59 CZ2 DTR A 5 -6.510 3.658 5.403 1.00 0.43 C HETATM 60 CH2 DTR A 5 -7.677 4.098 4.757 1.00 0.44 C HETATM 61 CZ3 DTR A 5 -7.587 4.712 3.495 1.00 0.40 C HETATM 62 CE3 DTR A 5 -6.336 4.911 2.882 1.00 0.34 C HETATM 63 CD2 DTR A 5 -5.141 4.494 3.505 1.00 0.31 C HETATM 64 C DTR A 5 -3.009 3.540 0.165 1.00 0.15 C HETATM 65 O DTR A 5 -3.285 3.912 -0.969 1.00 0.22 O HETATM 0 HZ3 DTR A 5 -8.495 5.037 2.987 1.00 0.40 H new HETATM 0 HZ2 DTR A 5 -6.567 3.171 6.376 1.00 0.43 H new HETATM 0 HH2 DTR A 5 -8.649 3.964 5.232 1.00 0.44 H new HETATM 0 HE3 DTR A 5 -6.289 5.397 1.907 1.00 0.34 H new HETATM 0 HE1 DTR A 5 -3.722 3.066 6.001 1.00 0.38 H new HETATM 0 HD1 DTR A 5 -1.990 3.943 4.309 1.00 0.32 H new HETATM 0 HB3 DTR A 5 -2.445 6.096 2.401 1.00 0.23 H new HETATM 0 HB2 DTR A 5 -3.841 5.742 1.402 1.00 0.23 H new HETATM 0 HA DTR A 5 -1.610 5.102 0.451 1.00 0.16 H new ATOM 76 N LYS A 6 -3.340 2.329 0.622 1.00 0.19 N ATOM 77 CA LYS A 6 -3.930 1.262 -0.180 1.00 0.24 C ATOM 78 C LYS A 6 -3.111 0.928 -1.424 1.00 0.20 C ATOM 79 O LYS A 6 -3.624 0.285 -2.331 1.00 0.27 O ATOM 80 CB LYS A 6 -5.386 1.576 -0.555 1.00 0.31 C ATOM 81 CG LYS A 6 -6.245 1.977 0.645 1.00 0.34 C ATOM 82 CD LYS A 6 -6.032 1.039 1.836 1.00 0.44 C ATOM 83 CE LYS A 6 -7.111 1.350 2.873 1.00 0.57 C ATOM 84 NZ LYS A 6 -6.836 0.706 4.173 1.00 1.63 N ATOM 0 H LYS A 6 -3.198 2.059 1.595 1.00 0.19 H new ATOM 0 HA LYS A 6 -3.921 0.374 0.452 1.00 0.24 H new ATOM 0 HB2 LYS A 6 -5.400 2.382 -1.289 1.00 0.31 H new ATOM 0 HB3 LYS A 6 -5.828 0.702 -1.034 1.00 0.31 H new ATOM 0 HG2 LYS A 6 -6.004 2.998 0.939 1.00 0.34 H new ATOM 0 HG3 LYS A 6 -7.297 1.968 0.358 1.00 0.34 H new ATOM 0 HD2 LYS A 6 -6.095 -0.002 1.519 1.00 0.44 H new ATOM 0 HD3 LYS A 6 -5.039 1.182 2.263 1.00 0.44 H new ATOM 0 HE2 LYS A 6 -7.180 2.429 3.011 1.00 0.57 H new ATOM 0 HE3 LYS A 6 -8.079 1.014 2.500 1.00 0.57 H new ATOM 0 HZ1 LYS A 6 -7.593 0.944 4.845 1.00 1.63 H new ATOM 0 HZ2 LYS A 6 -6.796 -0.326 4.048 1.00 1.63 H new ATOM 0 HZ3 LYS A 6 -5.925 1.045 4.543 1.00 1.63 H new ATOM 98 N THR A 7 -1.830 1.301 -1.451 1.00 0.13 N ATOM 99 CA THR A 7 -0.934 0.886 -2.515 1.00 0.14 C ATOM 100 C THR A 7 -0.852 -0.640 -2.553 1.00 0.22 C ATOM 101 O THR A 7 -1.015 -1.223 -3.619 1.00 0.47 O ATOM 102 CB THR A 7 0.391 1.634 -2.360 1.00 0.19 C ATOM 103 OG1 THR A 7 1.234 1.452 -3.473 1.00 0.33 O ATOM 104 CG2 THR A 7 1.099 1.153 -1.112 1.00 0.20 C ATOM 0 H THR A 7 -1.395 1.892 -0.742 1.00 0.13 H new ATOM 0 HA THR A 7 -1.304 1.159 -3.503 1.00 0.14 H new ATOM 0 HB THR A 7 0.164 2.697 -2.284 1.00 0.19 H new ATOM 0 HG1 THR A 7 2.069 1.947 -3.336 1.00 0.33 H new ATOM 0 HG21 THR A 7 2.043 1.686 -1.001 1.00 0.20 H new ATOM 0 HG22 THR A 7 0.471 1.343 -0.241 1.00 0.20 H new ATOM 0 HG23 THR A 7 1.293 0.084 -1.193 1.00 0.20 H new ATOM 112 N CYS A 8 -0.645 -1.267 -1.386 1.00 0.16 N ATOM 113 CA CYS A 8 -0.366 -2.686 -1.226 1.00 0.13 C ATOM 114 C CYS A 8 0.494 -3.175 -2.384 1.00 0.12 C ATOM 115 O CYS A 8 0.070 -4.016 -3.178 1.00 0.21 O ATOM 116 CB CYS A 8 -1.674 -3.432 -1.026 1.00 0.24 C ATOM 117 SG CYS A 8 -2.461 -3.073 0.577 1.00 0.42 S ATOM 0 H CYS A 8 -0.670 -0.771 -0.495 1.00 0.16 H new ATOM 0 HA CYS A 8 0.225 -2.883 -0.332 1.00 0.13 H new ATOM 0 HB2 CYS A 8 -2.362 -3.169 -1.829 1.00 0.24 H new ATOM 0 HB3 CYS A 8 -1.490 -4.504 -1.102 1.00 0.24 H new ATOM 122 N THR A 9 1.689 -2.591 -2.480 1.00 0.28 N ATOM 123 CA THR A 9 2.588 -2.843 -3.592 1.00 0.29 C ATOM 124 C THR A 9 3.594 -3.888 -3.150 1.00 0.80 C ATOM 125 O THR A 9 4.177 -4.522 -4.054 1.00 1.10 O ATOM 126 CB THR A 9 3.234 -1.579 -4.163 1.00 1.31 C ATOM 127 OG1 THR A 9 4.262 -1.874 -5.091 1.00 2.98 O ATOM 128 CG2 THR A 9 3.769 -0.737 -3.031 1.00 0.37 C ATOM 129 OXT THR A 9 3.812 -3.958 -1.924 1.00 2.20 O ATOM 0 H THR A 9 2.054 -1.934 -1.790 1.00 0.28 H new ATOM 0 HA THR A 9 2.013 -3.226 -4.435 1.00 0.29 H new ATOM 0 HB THR A 9 2.469 -1.025 -4.707 1.00 1.31 H new ATOM 0 HG1 THR A 9 4.645 -1.039 -5.431 1.00 2.98 H new ATOM 0 HG21 THR A 9 4.230 0.165 -3.434 1.00 0.37 H new ATOM 0 HG22 THR A 9 2.951 -0.460 -2.366 1.00 0.37 H new ATOM 0 HG23 THR A 9 4.513 -1.307 -2.474 1.00 0.37 H new TER 137 THR A 9 HETATM 138 CA CH4 A 0 4.190 -5.839 0.401 1.00 1.34 C HETATM 139 CB1 CH4 A 0 5.666 -6.159 0.702 1.00 1.53 C HETATM 140 NG1 CH4 A 0 6.572 -4.991 0.654 1.00 1.41 N HETATM 141 CD1 CH4 A 0 6.728 -4.397 -0.689 1.00 1.37 C HETATM 142 CE1 CH4 A 0 7.388 -5.369 -1.659 1.00 2.29 C HETATM 143 NZ1 CH4 A 0 8.547 -6.008 -1.019 1.00 2.97 N HETATM 144 CB2 CH4 A 0 3.434 -7.159 0.594 1.00 1.80 C HETATM 145 NG2 CH4 A 0 1.971 -6.983 0.570 1.00 2.02 N HETATM 146 CD2 CH4 A 0 1.336 -7.558 -0.624 1.00 2.20 C HETATM 147 CE2 CH4 A 0 1.403 -6.555 -1.767 1.00 3.36 C HETATM 148 NZ2 CH4 A 0 0.401 -6.852 -2.802 1.00 4.38 N HETATM 149 C CH4 A 0 3.633 -4.704 1.270 1.00 1.00 C HETATM 150 O CH4 A 0 3.007 -4.939 2.303 1.00 1.27 O HETATM 0 HZ22 CH4 A 0 0.332 -6.260 -3.629 1.00 4.38 H new HETATM 0 HZ21 CH4 A 0 -0.224 -7.650 -2.692 1.00 4.38 H new HETATM 0 HZ12 CH4 A 0 9.103 -6.690 -1.535 1.00 2.97 H new HETATM 0 HZ11 CH4 A 0 8.795 -5.770 -0.059 1.00 2.97 H new HETATM 0 HE23 CH4 A 0 1.241 -5.549 -1.380 1.00 3.36 H new HETATM 0 HE22 CH4 A 0 2.400 -6.570 -2.208 1.00 3.36 H new HETATM 0 HE13 CH4 A 0 6.670 -6.128 -1.971 1.00 2.29 H new HETATM 0 HE12 CH4 A 0 7.704 -4.840 -2.558 1.00 2.29 H new HETATM 0 HD23 CH4 A 0 1.839 -8.482 -0.907 1.00 2.20 H new HETATM 0 HD22 CH4 A 0 0.298 -7.813 -0.410 1.00 2.20 H new HETATM 0 HD13 CH4 A 0 5.751 -4.105 -1.074 1.00 1.37 H new HETATM 0 HD12 CH4 A 0 7.327 -3.489 -0.619 1.00 1.37 H new HETATM 0 HB23 CH4 A 0 3.725 -7.858 -0.190 1.00 1.80 H new HETATM 0 HB22 CH4 A 0 3.727 -7.606 1.544 1.00 1.80 H new HETATM 0 HB13 CH4 A 0 5.731 -6.612 1.691 1.00 1.53 H new HETATM 0 HB12 CH4 A 0 6.016 -6.903 -0.013 1.00 1.53 H new HETATM 0 HG2 CH4 A 0 1.451 -6.509 1.309 1.00 2.02 H new HETATM 0 HG1 CH4 A 0 7.049 -4.627 1.479 1.00 1.41 H new HETATM 0 HA CH4 A 0 4.073 -5.463 -0.615 1.00 1.34 H new