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 -100:sc= 0.749 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 -4.704 -4.714 3.728 1.00 1.18 N HETATM 2 CA DPN A 1 -4.735 -4.272 2.323 1.00 0.34 C HETATM 3 C DPN A 1 -3.850 -3.034 2.217 1.00 0.33 C HETATM 4 O DPN A 1 -3.797 -2.295 3.192 1.00 0.82 O HETATM 5 CB DPN A 1 -4.390 -5.420 1.356 1.00 1.72 C HETATM 6 CG DPN A 1 -2.997 -6.012 1.488 1.00 2.27 C HETATM 7 CD1 DPN A 1 -2.708 -6.918 2.528 1.00 2.78 C HETATM 8 CD2 DPN A 1 -1.998 -5.696 0.547 1.00 3.45 C HETATM 9 CE1 DPN A 1 -1.420 -7.466 2.650 1.00 3.82 C HETATM 10 CE2 DPN A 1 -0.711 -6.247 0.668 1.00 4.34 C HETATM 11 CZ DPN A 1 -0.419 -7.126 1.725 1.00 4.35 C HETATM 0 HZ DPN A 1 0.583 -7.543 1.827 1.00 4.35 H new HETATM 0 HE2 DPN A 1 0.061 -5.993 -0.058 1.00 4.34 H new HETATM 0 HE1 DPN A 1 -1.197 -8.156 3.464 1.00 3.82 H new HETATM 0 HD2 DPN A 1 -2.224 -5.021 -0.279 1.00 3.45 H new HETATM 0 HD1 DPN A 1 -3.486 -7.194 3.240 1.00 2.78 H new HETATM 0 HB3 DPN A 1 -5.117 -6.219 1.500 1.00 1.72 H new HETATM 0 HB2 DPN A 1 -4.513 -5.057 0.336 1.00 1.72 H new HETATM 0 HA DPN A 1 -5.740 -3.987 2.011 1.00 0.34 H new HETATM 0 H2 DPN A 1 -5.236 -5.535 4.016 1.00 1.18 H new HETATM 0 H DPN A 1 -4.151 -4.199 4.413 1.00 1.18 H new ATOM 23 N CYS A 2 -3.193 -2.781 1.083 1.00 0.29 N ATOM 24 CA CYS A 2 -2.349 -1.615 0.866 1.00 0.19 C ATOM 25 C CYS A 2 -2.420 -1.299 -0.623 1.00 0.18 C ATOM 26 O CYS A 2 -1.623 -1.802 -1.408 1.00 0.20 O ATOM 27 CB CYS A 2 -0.909 -1.906 1.311 1.00 0.27 C ATOM 28 SG CYS A 2 -0.654 -1.868 3.107 1.00 0.53 S ATOM 0 H CYS A 2 -3.237 -3.400 0.273 1.00 0.29 H new ATOM 0 HA CYS A 2 -2.689 -0.761 1.453 1.00 0.19 H new ATOM 0 HB2 CYS A 2 -0.618 -2.887 0.936 1.00 0.27 H new ATOM 0 HB3 CYS A 2 -0.244 -1.177 0.847 1.00 0.27 H new ATOM 33 N TYR A 3 -3.430 -0.527 -1.026 1.00 0.22 N ATOM 34 CA TYR A 3 -3.735 -0.299 -2.431 1.00 0.22 C ATOM 35 C TYR A 3 -2.947 0.911 -2.931 1.00 0.24 C ATOM 36 O TYR A 3 -3.490 1.992 -3.143 1.00 0.39 O ATOM 37 CB TYR A 3 -5.256 -0.143 -2.574 1.00 0.29 C ATOM 38 CG TYR A 3 -5.780 -0.260 -3.991 1.00 0.42 C ATOM 39 CD1 TYR A 3 -5.762 -1.509 -4.640 1.00 1.80 C ATOM 40 CD2 TYR A 3 -6.335 0.859 -4.637 1.00 1.56 C ATOM 41 CE1 TYR A 3 -6.309 -1.647 -5.928 1.00 1.98 C ATOM 42 CE2 TYR A 3 -6.889 0.728 -5.923 1.00 1.56 C ATOM 43 CZ TYR A 3 -6.884 -0.526 -6.572 1.00 0.92 C ATOM 44 OH TYR A 3 -7.443 -0.644 -7.809 1.00 1.18 O ATOM 0 H TYR A 3 -4.058 -0.044 -0.384 1.00 0.22 H new ATOM 0 HA TYR A 3 -3.432 -1.141 -3.054 1.00 0.22 H new ATOM 0 HB2 TYR A 3 -5.743 -0.899 -1.959 1.00 0.29 H new ATOM 0 HB3 TYR A 3 -5.546 0.829 -2.174 1.00 0.29 H new ATOM 0 HD1 TYR A 3 -5.326 -2.365 -4.146 1.00 1.80 H new ATOM 0 HD2 TYR A 3 -6.336 1.820 -4.145 1.00 1.56 H new ATOM 0 HE1 TYR A 3 -6.290 -2.606 -6.424 1.00 1.98 H new ATOM 0 HE2 TYR A 3 -7.319 1.588 -6.415 1.00 1.56 H new ATOM 0 HH TYR A 3 -7.790 0.227 -8.096 1.00 1.18 H new HETATM 54 N DTR A 4 -1.632 0.733 -3.067 1.00 0.16 N HETATM 55 CA DTR A 4 -0.681 1.776 -3.427 1.00 0.14 C HETATM 56 CB DTR A 4 -0.311 1.656 -4.914 1.00 0.24 C HETATM 57 CG DTR A 4 0.984 2.291 -5.337 1.00 0.60 C HETATM 58 CD1 DTR A 4 2.170 1.648 -5.432 1.00 1.56 C HETATM 59 NE1 DTR A 4 3.149 2.522 -5.854 1.00 1.71 N HETATM 60 CE2 DTR A 4 2.662 3.804 -5.975 1.00 0.91 C HETATM 61 CZ2 DTR A 4 3.255 5.031 -6.307 1.00 0.89 C HETATM 62 CH2 DTR A 4 2.475 6.198 -6.281 1.00 1.09 C HETATM 63 CZ3 DTR A 4 1.127 6.129 -5.879 1.00 1.58 C HETATM 64 CE3 DTR A 4 0.555 4.890 -5.525 1.00 1.22 C HETATM 65 CD2 DTR A 4 1.289 3.692 -5.610 1.00 0.47 C HETATM 66 C DTR A 4 0.536 1.623 -2.519 1.00 0.10 C HETATM 67 O DTR A 4 0.645 0.639 -1.792 1.00 0.15 O HETATM 0 HZ3 DTR A 4 0.524 7.036 -5.841 1.00 1.58 H new HETATM 0 HZ2 DTR A 4 4.309 5.078 -6.582 1.00 0.89 H new HETATM 0 HH2 DTR A 4 2.911 7.154 -6.571 1.00 1.09 H new HETATM 0 HE3 DTR A 4 -0.478 4.859 -5.178 1.00 1.22 H new HETATM 0 HE1 DTR A 4 4.113 2.253 -6.052 1.00 1.71 H new HETATM 0 HD1 DTR A 4 2.329 0.593 -5.208 1.00 1.56 H new HETATM 0 HB3 DTR A 4 -0.272 0.598 -5.171 1.00 0.24 H new HETATM 0 HB2 DTR A 4 -1.115 2.097 -5.502 1.00 0.24 H new HETATM 0 HA DTR A 4 -1.109 2.769 -3.288 1.00 0.14 H new ATOM 78 N LYS A 5 1.430 2.617 -2.506 1.00 0.15 N ATOM 79 CA LYS A 5 2.707 2.541 -1.800 1.00 0.14 C ATOM 80 C LYS A 5 2.548 2.650 -0.282 1.00 0.12 C ATOM 81 O LYS A 5 3.510 2.711 0.472 1.00 0.28 O ATOM 82 CB LYS A 5 3.692 3.580 -2.356 1.00 0.22 C ATOM 83 CG LYS A 5 3.676 4.951 -1.672 1.00 0.80 C ATOM 84 CD LYS A 5 2.306 5.638 -1.606 1.00 0.25 C ATOM 85 CE LYS A 5 2.015 6.359 -2.923 1.00 0.71 C ATOM 86 NZ LYS A 5 2.669 7.684 -2.976 1.00 0.96 N ATOM 0 H LYS A 5 1.284 3.503 -2.990 1.00 0.15 H new ATOM 0 HA LYS A 5 3.124 1.550 -1.982 1.00 0.14 H new ATOM 0 HB2 LYS A 5 4.700 3.171 -2.284 1.00 0.22 H new ATOM 0 HB3 LYS A 5 3.481 3.722 -3.416 1.00 0.22 H new ATOM 0 HG2 LYS A 5 4.055 4.836 -0.657 1.00 0.80 H new ATOM 0 HG3 LYS A 5 4.368 5.609 -2.198 1.00 0.80 H new ATOM 0 HD2 LYS A 5 1.529 4.899 -1.408 1.00 0.25 H new ATOM 0 HD3 LYS A 5 2.287 6.350 -0.781 1.00 0.25 H new ATOM 0 HE2 LYS A 5 2.362 5.748 -3.757 1.00 0.71 H new ATOM 0 HE3 LYS A 5 0.938 6.479 -3.042 1.00 0.71 H new ATOM 0 HZ1 LYS A 5 2.450 8.143 -3.883 1.00 0.96 H new ATOM 0 HZ2 LYS A 5 2.320 8.275 -2.195 1.00 0.96 H new ATOM 0 HZ3 LYS A 5 3.699 7.567 -2.888 1.00 0.96 H new ATOM 100 N THR A 6 1.307 2.714 0.189 1.00 0.09 N ATOM 101 CA THR A 6 0.931 2.964 1.562 1.00 0.09 C ATOM 102 C THR A 6 1.608 2.013 2.549 1.00 0.14 C ATOM 103 O THR A 6 1.762 2.377 3.711 1.00 0.34 O ATOM 104 CB THR A 6 -0.590 2.863 1.628 1.00 0.16 C ATOM 105 OG1 THR A 6 -1.089 3.241 2.892 1.00 0.35 O ATOM 106 CG2 THR A 6 -1.036 1.445 1.263 1.00 0.26 C ATOM 0 H THR A 6 0.497 2.585 -0.417 1.00 0.09 H new ATOM 0 HA THR A 6 1.269 3.956 1.863 1.00 0.09 H new ATOM 0 HB THR A 6 -1.005 3.562 0.902 1.00 0.16 H new ATOM 0 HG1 THR A 6 -2.066 3.164 2.894 1.00 0.35 H new ATOM 0 HG21 THR A 6 -2.123 1.381 1.313 1.00 0.26 H new ATOM 0 HG22 THR A 6 -0.704 1.208 0.252 1.00 0.26 H new ATOM 0 HG23 THR A 6 -0.599 0.734 1.964 1.00 0.26 H new ATOM 114 N CYS A 7 1.976 0.802 2.121 1.00 0.13 N ATOM 115 CA CYS A 7 2.921 -0.010 2.870 1.00 0.17 C ATOM 116 C CYS A 7 3.749 -0.871 1.923 1.00 0.21 C ATOM 117 O CYS A 7 4.180 -1.963 2.284 1.00 0.30 O ATOM 118 CB CYS A 7 2.186 -0.856 3.912 1.00 0.20 C ATOM 119 SG CYS A 7 1.303 -2.362 3.383 1.00 0.46 S ATOM 0 H CYS A 7 1.632 0.370 1.263 1.00 0.13 H new ATOM 0 HA CYS A 7 3.609 0.645 3.404 1.00 0.17 H new ATOM 0 HB2 CYS A 7 2.915 -1.152 4.666 1.00 0.20 H new ATOM 0 HB3 CYS A 7 1.462 -0.209 4.406 1.00 0.20 H new ATOM 124 N THR A 8 3.927 -0.392 0.694 1.00 0.15 N ATOM 125 CA THR A 8 4.490 -1.176 -0.394 1.00 0.16 C ATOM 126 C THR A 8 5.547 -0.355 -1.122 1.00 0.23 C ATOM 127 O THR A 8 6.511 -0.980 -1.615 1.00 1.70 O ATOM 128 CB THR A 8 3.376 -1.707 -1.318 1.00 0.15 C ATOM 129 OG1 THR A 8 2.985 -0.789 -2.315 1.00 0.28 O ATOM 130 CG2 THR A 8 2.108 -2.095 -0.547 1.00 0.21 C ATOM 131 OXT THR A 8 5.391 0.887 -1.135 1.00 1.49 O ATOM 0 H THR A 8 3.681 0.561 0.426 1.00 0.15 H new ATOM 0 HA THR A 8 4.991 -2.059 0.002 1.00 0.16 H new ATOM 0 HB THR A 8 3.826 -2.583 -1.785 1.00 0.15 H new ATOM 0 HG1 THR A 8 2.157 -0.341 -2.041 1.00 0.28 H new ATOM 0 HG21 THR A 8 1.356 -2.462 -1.245 1.00 0.21 H new ATOM 0 HG22 THR A 8 2.346 -2.877 0.175 1.00 0.21 H new ATOM 0 HG23 THR A 8 1.720 -1.222 -0.022 1.00 0.21 H new TER 139 THR A 8