USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 65 hydrogens (21 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 4 DTR HN2 : A 4 DTR N : A 3 TYR C :(H bumps) USER MOD NoAdj-H: A 4 DTR H : A 4 DTR N : A 3 TYR C :(H bumps) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -107:sc= -0.0746 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 -5.539 -4.034 3.539 1.00 1.05 N HETATM 2 CA DPN A 1 -4.641 -4.295 2.399 1.00 0.28 C HETATM 3 C DPN A 1 -3.772 -3.058 2.201 1.00 0.30 C HETATM 4 O DPN A 1 -3.813 -2.185 3.063 1.00 0.82 O HETATM 5 CB DPN A 1 -3.814 -5.569 2.633 1.00 1.35 C HETATM 6 CG DPN A 1 -3.869 -6.529 1.462 1.00 2.45 C HETATM 7 CD1 DPN A 1 -4.828 -7.561 1.443 1.00 3.74 C HETATM 8 CD2 DPN A 1 -2.973 -6.391 0.386 1.00 3.57 C HETATM 9 CE1 DPN A 1 -4.894 -8.444 0.352 1.00 5.57 C HETATM 10 CE2 DPN A 1 -3.046 -7.269 -0.709 1.00 5.35 C HETATM 11 CZ DPN A 1 -4.006 -8.295 -0.727 1.00 6.24 C HETATM 0 HZ DPN A 1 -4.062 -8.975 -1.577 1.00 6.24 H new HETATM 0 HE2 DPN A 1 -2.357 -7.154 -1.546 1.00 5.35 H new HETATM 0 HE1 DPN A 1 -5.634 -9.244 0.343 1.00 5.57 H new HETATM 0 HD2 DPN A 1 -2.221 -5.602 0.402 1.00 3.57 H new HETATM 0 HD1 DPN A 1 -5.521 -7.675 2.277 1.00 3.74 H new HETATM 0 HB3 DPN A 1 -2.777 -5.293 2.822 1.00 1.35 H new HETATM 0 HB2 DPN A 1 -4.178 -6.074 3.528 1.00 1.35 H new HETATM 0 HA DPN A 1 -5.212 -4.477 1.489 1.00 0.28 H new HETATM 0 H2 DPN A 1 -6.206 -4.746 3.836 1.00 1.05 H new HETATM 0 H DPN A 1 -5.493 -3.142 4.031 1.00 1.05 H new ATOM 23 N CYS A 2 -3.036 -2.936 1.092 1.00 0.26 N ATOM 24 CA CYS A 2 -2.206 -1.772 0.826 1.00 0.21 C ATOM 25 C CYS A 2 -2.337 -1.453 -0.657 1.00 0.20 C ATOM 26 O CYS A 2 -1.534 -1.900 -1.469 1.00 0.23 O ATOM 27 CB CYS A 2 -0.752 -2.049 1.234 1.00 0.31 C ATOM 28 SG CYS A 2 -0.494 -2.105 3.030 1.00 0.52 S ATOM 0 H CYS A 2 -3.003 -3.644 0.358 1.00 0.26 H new ATOM 0 HA CYS A 2 -2.530 -0.912 1.412 1.00 0.21 H new ATOM 0 HB2 CYS A 2 -0.437 -2.999 0.801 1.00 0.31 H new ATOM 0 HB3 CYS A 2 -0.111 -1.277 0.808 1.00 0.31 H new ATOM 33 N TYR A 3 -3.399 -0.733 -1.023 1.00 0.22 N ATOM 34 CA TYR A 3 -3.713 -0.447 -2.414 1.00 0.24 C ATOM 35 C TYR A 3 -2.976 0.821 -2.844 1.00 0.22 C ATOM 36 O TYR A 3 -3.561 1.893 -2.979 1.00 0.35 O ATOM 37 CB TYR A 3 -5.235 -0.342 -2.567 1.00 0.35 C ATOM 38 CG TYR A 3 -5.719 -0.252 -4.000 1.00 0.42 C ATOM 39 CD1 TYR A 3 -5.451 -1.301 -4.897 1.00 1.76 C ATOM 40 CD2 TYR A 3 -6.466 0.863 -4.426 1.00 1.59 C ATOM 41 CE1 TYR A 3 -5.929 -1.239 -6.218 1.00 1.82 C ATOM 42 CE2 TYR A 3 -6.955 0.928 -5.741 1.00 1.66 C ATOM 43 CZ TYR A 3 -6.690 -0.129 -6.645 1.00 0.76 C ATOM 44 OH TYR A 3 -7.165 -0.092 -7.920 1.00 0.95 O ATOM 0 H TYR A 3 -4.063 -0.334 -0.359 1.00 0.22 H new ATOM 0 HA TYR A 3 -3.376 -1.249 -3.071 1.00 0.24 H new ATOM 0 HB2 TYR A 3 -5.695 -1.210 -2.095 1.00 0.35 H new ATOM 0 HB3 TYR A 3 -5.582 0.537 -2.024 1.00 0.35 H new ATOM 0 HD1 TYR A 3 -4.877 -2.156 -4.571 1.00 1.76 H new ATOM 0 HD2 TYR A 3 -6.664 1.672 -3.738 1.00 1.59 H new ATOM 0 HE1 TYR A 3 -5.714 -2.042 -6.907 1.00 1.82 H new ATOM 0 HE2 TYR A 3 -7.532 1.783 -6.062 1.00 1.66 H new ATOM 0 HH TYR A 3 -7.670 0.737 -8.057 1.00 0.95 H new HETATM 54 N DTR A 4 -1.662 0.696 -3.009 1.00 0.14 N HETATM 55 CA DTR A 4 -0.758 1.786 -3.361 1.00 0.14 C HETATM 56 CB DTR A 4 -0.405 1.711 -4.855 1.00 0.23 C HETATM 57 CG DTR A 4 0.861 2.397 -5.289 1.00 0.55 C HETATM 58 CD1 DTR A 4 2.058 1.789 -5.443 1.00 1.49 C HETATM 59 NE1 DTR A 4 3.005 2.702 -5.853 1.00 1.62 N HETATM 60 CE2 DTR A 4 2.484 3.977 -5.909 1.00 0.83 C HETATM 61 CZ2 DTR A 4 3.042 5.230 -6.199 1.00 0.83 C HETATM 62 CH2 DTR A 4 2.234 6.375 -6.112 1.00 1.15 C HETATM 63 CZ3 DTR A 4 0.894 6.255 -5.699 1.00 1.66 C HETATM 64 CE3 DTR A 4 0.356 4.990 -5.387 1.00 1.29 C HETATM 65 CD2 DTR A 4 1.121 3.816 -5.522 1.00 0.47 C HETATM 66 C DTR A 4 0.468 1.663 -2.466 1.00 0.14 C HETATM 67 O DTR A 4 0.592 0.698 -1.718 1.00 0.16 O HETATM 0 HZ3 DTR A 4 0.269 7.145 -5.620 1.00 1.66 H new HETATM 0 HZ2 DTR A 4 4.090 5.314 -6.488 1.00 0.83 H new HETATM 0 HH2 DTR A 4 2.643 7.353 -6.363 1.00 1.15 H new HETATM 0 HE3 DTR A 4 -0.673 4.919 -5.034 1.00 1.29 H new HETATM 0 HE1 DTR A 4 3.969 2.465 -6.086 1.00 1.62 H new HETATM 0 HD1 DTR A 4 2.247 0.730 -5.268 1.00 1.49 H new HETATM 0 HB3 DTR A 4 -0.335 0.660 -5.135 1.00 0.23 H new HETATM 0 HB2 DTR A 4 -1.233 2.137 -5.421 1.00 0.23 H new HETATM 0 HA DTR A 4 -1.220 2.761 -3.202 1.00 0.14 H new ATOM 78 N LYS A 5 1.340 2.674 -2.460 1.00 0.19 N ATOM 79 CA LYS A 5 2.629 2.590 -1.785 1.00 0.15 C ATOM 80 C LYS A 5 2.506 2.658 -0.264 1.00 0.11 C ATOM 81 O LYS A 5 3.500 2.690 0.447 1.00 0.29 O ATOM 82 CB LYS A 5 3.593 3.649 -2.339 1.00 0.23 C ATOM 83 CG LYS A 5 3.569 5.005 -1.624 1.00 0.80 C ATOM 84 CD LYS A 5 2.192 5.664 -1.460 1.00 0.30 C ATOM 85 CE LYS A 5 1.798 6.452 -2.710 1.00 0.58 C ATOM 86 NZ LYS A 5 2.410 7.798 -2.722 1.00 0.89 N ATOM 0 H LYS A 5 1.170 3.568 -2.921 1.00 0.19 H new ATOM 0 HA LYS A 5 3.048 1.607 -1.998 1.00 0.15 H new ATOM 0 HB2 LYS A 5 4.607 3.252 -2.292 1.00 0.23 H new ATOM 0 HB3 LYS A 5 3.362 3.809 -3.392 1.00 0.23 H new ATOM 0 HG2 LYS A 5 4.007 4.877 -0.634 1.00 0.80 H new ATOM 0 HG3 LYS A 5 4.214 5.692 -2.172 1.00 0.80 H new ATOM 0 HD2 LYS A 5 1.442 4.899 -1.259 1.00 0.30 H new ATOM 0 HD3 LYS A 5 2.206 6.330 -0.597 1.00 0.30 H new ATOM 0 HE2 LYS A 5 2.108 5.903 -3.599 1.00 0.58 H new ATOM 0 HE3 LYS A 5 0.713 6.545 -2.755 1.00 0.58 H new ATOM 0 HZ1 LYS A 5 2.121 8.303 -3.584 1.00 0.89 H new ATOM 0 HZ2 LYS A 5 2.094 8.330 -1.886 1.00 0.89 H new ATOM 0 HZ3 LYS A 5 3.446 7.708 -2.704 1.00 0.89 H new ATOM 100 N THR A 6 1.278 2.713 0.246 1.00 0.10 N ATOM 101 CA THR A 6 0.931 2.886 1.642 1.00 0.13 C ATOM 102 C THR A 6 1.745 1.971 2.563 1.00 0.15 C ATOM 103 O THR A 6 2.144 2.394 3.645 1.00 0.27 O ATOM 104 CB THR A 6 -0.584 2.687 1.759 1.00 0.19 C ATOM 105 OG1 THR A 6 -1.048 2.936 3.063 1.00 0.22 O ATOM 106 CG2 THR A 6 -0.976 1.271 1.343 1.00 0.36 C ATOM 0 H THR A 6 0.452 2.632 -0.347 1.00 0.10 H new ATOM 0 HA THR A 6 1.189 3.889 1.981 1.00 0.13 H new ATOM 0 HB THR A 6 -1.051 3.407 1.087 1.00 0.19 H new ATOM 0 HG1 THR A 6 -2.018 2.800 3.097 1.00 0.22 H new ATOM 0 HG21 THR A 6 -2.056 1.151 1.434 1.00 0.36 H new ATOM 0 HG22 THR A 6 -0.677 1.100 0.309 1.00 0.36 H new ATOM 0 HG23 THR A 6 -0.475 0.550 1.989 1.00 0.36 H new ATOM 114 N CYS A 7 2.035 0.734 2.137 1.00 0.15 N ATOM 115 CA CYS A 7 3.011 -0.091 2.834 1.00 0.19 C ATOM 116 C CYS A 7 3.848 -0.886 1.837 1.00 0.24 C ATOM 117 O CYS A 7 4.309 -1.986 2.137 1.00 0.35 O ATOM 118 CB CYS A 7 2.310 -0.991 3.855 1.00 0.25 C ATOM 119 SG CYS A 7 1.486 -2.516 3.283 1.00 0.56 S ATOM 0 H CYS A 7 1.609 0.293 1.322 1.00 0.15 H new ATOM 0 HA CYS A 7 3.698 0.551 3.385 1.00 0.19 H new ATOM 0 HB2 CYS A 7 3.051 -1.279 4.601 1.00 0.25 H new ATOM 0 HB3 CYS A 7 1.561 -0.386 4.366 1.00 0.25 H new ATOM 124 N THR A 8 4.006 -0.337 0.636 1.00 0.19 N ATOM 125 CA THR A 8 4.618 -1.032 -0.486 1.00 0.23 C ATOM 126 C THR A 8 5.623 -0.116 -1.185 1.00 0.28 C ATOM 127 O THR A 8 6.041 0.876 -0.551 1.00 1.68 O ATOM 128 CB THR A 8 3.529 -1.597 -1.427 1.00 0.24 C ATOM 129 OG1 THR A 8 3.224 -0.729 -2.498 1.00 0.30 O ATOM 130 CG2 THR A 8 2.215 -1.948 -0.722 1.00 0.25 C ATOM 131 OXT THR A 8 5.911 -0.395 -2.370 1.00 1.55 O ATOM 0 H THR A 8 3.709 0.613 0.415 1.00 0.19 H new ATOM 0 HA THR A 8 5.184 -1.893 -0.130 1.00 0.23 H new ATOM 0 HB THR A 8 3.980 -2.514 -1.806 1.00 0.24 H new ATOM 0 HG1 THR A 8 2.346 -0.321 -2.348 1.00 0.30 H new ATOM 0 HG21 THR A 8 1.504 -2.337 -1.451 1.00 0.25 H new ATOM 0 HG22 THR A 8 2.402 -2.703 0.042 1.00 0.25 H new ATOM 0 HG23 THR A 8 1.803 -1.054 -0.255 1.00 0.25 H new TER 139 THR A 8