USER MOD reduce.3.24.130724 H: found=0, std=0, add=63, rem=0, adj=4 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+ -170:sc= 0 (180deg=-0.0731) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -96:sc= 0.796 USER MOD ----------------------------------------------------------------- HETATM 1 N DPN A 1 -5.604 -4.347 2.854 1.00 1.12 N HETATM 2 CA DPN A 1 -4.161 -4.438 2.571 1.00 0.54 C HETATM 3 C DPN A 1 -3.690 -3.039 2.192 1.00 0.31 C HETATM 4 O DPN A 1 -4.346 -2.088 2.611 1.00 1.16 O HETATM 5 CB DPN A 1 -3.412 -4.997 3.791 1.00 2.04 C HETATM 6 CG DPN A 1 -3.354 -4.058 4.983 1.00 3.45 C HETATM 7 CD1 DPN A 1 -4.439 -3.932 5.872 1.00 4.76 C HETATM 8 CD2 DPN A 1 -2.199 -3.285 5.191 1.00 4.45 C HETATM 9 CE1 DPN A 1 -4.375 -3.013 6.936 1.00 6.67 C HETATM 10 CE2 DPN A 1 -2.134 -2.368 6.252 1.00 6.21 C HETATM 11 CZ DPN A 1 -3.227 -2.225 7.121 1.00 7.25 C HETATM 0 HZ DPN A 1 -3.185 -1.504 7.938 1.00 7.25 H new HETATM 0 HE2 DPN A 1 -1.236 -1.768 6.401 1.00 6.21 H new HETATM 0 HE1 DPN A 1 -5.219 -2.912 7.619 1.00 6.67 H new HETATM 0 HD2 DPN A 1 -1.346 -3.398 4.522 1.00 4.45 H new HETATM 0 HD1 DPN A 1 -5.329 -4.547 5.736 1.00 4.76 H new HETATM 0 HB3 DPN A 1 -3.891 -5.926 4.100 1.00 2.04 H new HETATM 0 HB2 DPN A 1 -2.394 -5.247 3.492 1.00 2.04 H new HETATM 0 HA DPN A 1 -3.957 -5.125 1.749 1.00 0.54 H new HETATM 0 H2 DPN A 1 -6.123 -5.181 3.130 1.00 1.12 H new HETATM 0 H DPN A 1 -6.084 -3.450 2.774 1.00 1.12 H new ATOM 23 N CYS A 2 -2.641 -2.876 1.379 1.00 0.54 N ATOM 24 CA CYS A 2 -2.185 -1.550 1.010 1.00 0.26 C ATOM 25 C CYS A 2 -2.411 -1.351 -0.488 1.00 0.21 C ATOM 26 O CYS A 2 -1.645 -1.855 -1.302 1.00 0.23 O ATOM 27 CB CYS A 2 -0.716 -1.331 1.397 1.00 0.64 C ATOM 28 SG CYS A 2 0.223 -2.557 2.336 1.00 1.29 S ATOM 0 H CYS A 2 -2.103 -3.642 0.973 1.00 0.54 H new ATOM 0 HA CYS A 2 -2.760 -0.805 1.560 1.00 0.26 H new ATOM 0 HB2 CYS A 2 -0.169 -1.160 0.470 1.00 0.64 H new ATOM 0 HB3 CYS A 2 -0.677 -0.402 1.966 1.00 0.64 H new ATOM 33 N TYR A 3 -3.464 -0.621 -0.866 1.00 0.22 N ATOM 34 CA TYR A 3 -3.742 -0.317 -2.262 1.00 0.24 C ATOM 35 C TYR A 3 -2.915 0.899 -2.683 1.00 0.22 C ATOM 36 O TYR A 3 -3.422 2.009 -2.818 1.00 0.32 O ATOM 37 CB TYR A 3 -5.253 -0.106 -2.444 1.00 0.30 C ATOM 38 CG TYR A 3 -5.701 -0.041 -3.892 1.00 0.40 C ATOM 39 CD1 TYR A 3 -6.014 -1.228 -4.583 1.00 1.93 C ATOM 40 CD2 TYR A 3 -5.808 1.199 -4.549 1.00 2.00 C ATOM 41 CE1 TYR A 3 -6.431 -1.174 -5.924 1.00 1.98 C ATOM 42 CE2 TYR A 3 -6.218 1.260 -5.891 1.00 2.08 C ATOM 43 CZ TYR A 3 -6.534 0.069 -6.586 1.00 0.78 C ATOM 44 OH TYR A 3 -6.936 0.106 -7.887 1.00 0.98 O ATOM 0 H TYR A 3 -4.141 -0.228 -0.212 1.00 0.22 H new ATOM 0 HA TYR A 3 -3.454 -1.145 -2.909 1.00 0.24 H new ATOM 0 HB2 TYR A 3 -5.784 -0.917 -1.947 1.00 0.30 H new ATOM 0 HB3 TYR A 3 -5.542 0.818 -1.944 1.00 0.30 H new ATOM 0 HD1 TYR A 3 -5.933 -2.181 -4.081 1.00 1.93 H new ATOM 0 HD2 TYR A 3 -5.573 2.110 -4.018 1.00 2.00 H new ATOM 0 HE1 TYR A 3 -6.673 -2.086 -6.450 1.00 1.98 H new ATOM 0 HE2 TYR A 3 -6.292 2.214 -6.391 1.00 2.08 H new ATOM 0 HH TYR A 3 -6.956 1.036 -8.197 1.00 0.98 H new HETATM 54 N DTR A 4 -1.612 0.697 -2.859 1.00 0.20 N HETATM 55 CA DTR A 4 -0.685 1.701 -3.361 1.00 0.14 C HETATM 56 CB DTR A 4 -0.459 1.466 -4.860 1.00 0.26 C HETATM 57 CG DTR A 4 0.720 2.166 -5.465 1.00 0.58 C HETATM 58 CD1 DTR A 4 1.835 1.550 -5.911 1.00 1.56 C HETATM 59 NE1 DTR A 4 2.732 2.488 -6.379 1.00 1.65 N HETATM 60 CE2 DTR A 4 2.241 3.769 -6.244 1.00 0.80 C HETATM 61 CZ2 DTR A 4 2.760 5.039 -6.545 1.00 0.74 C HETATM 62 CH2 DTR A 4 1.991 6.180 -6.260 1.00 1.09 C HETATM 63 CZ3 DTR A 4 0.730 6.040 -5.652 1.00 1.64 C HETATM 64 CE3 DTR A 4 0.230 4.760 -5.334 1.00 1.26 C HETATM 65 CD2 DTR A 4 0.957 3.594 -5.648 1.00 0.42 C HETATM 66 C DTR A 4 0.598 1.588 -2.544 1.00 0.13 C HETATM 67 O DTR A 4 0.753 0.641 -1.779 1.00 0.18 O HETATM 0 HZ3 DTR A 4 0.136 6.926 -5.425 1.00 1.64 H new HETATM 0 HZ2 DTR A 4 3.748 5.138 -6.995 1.00 0.74 H new HETATM 0 HH2 DTR A 4 2.370 7.171 -6.509 1.00 1.09 H new HETATM 0 HE3 DTR A 4 -0.736 4.671 -4.837 1.00 1.26 H new HETATM 0 HE1 DTR A 4 3.644 2.262 -6.775 1.00 1.65 H new HETATM 0 HD1 DTR A 4 2.002 0.473 -5.903 1.00 1.56 H new HETATM 0 HB3 DTR A 4 -0.345 0.395 -5.026 1.00 0.26 H new HETATM 0 HB2 DTR A 4 -1.356 1.778 -5.396 1.00 0.26 H new HETATM 0 HA DTR A 4 -1.074 2.714 -3.254 1.00 0.14 H new ATOM 78 N LYS A 5 1.487 2.584 -2.597 1.00 0.18 N ATOM 79 CA LYS A 5 2.749 2.598 -1.849 1.00 0.16 C ATOM 80 C LYS A 5 2.564 2.862 -0.348 1.00 0.20 C ATOM 81 O LYS A 5 3.471 3.276 0.362 1.00 0.48 O ATOM 82 CB LYS A 5 3.733 3.605 -2.470 1.00 0.24 C ATOM 83 CG LYS A 5 3.125 4.964 -2.842 1.00 1.02 C ATOM 84 CD LYS A 5 2.285 5.642 -1.750 1.00 0.28 C ATOM 85 CE LYS A 5 1.395 6.714 -2.371 1.00 0.75 C ATOM 86 NZ LYS A 5 2.183 7.763 -3.049 1.00 0.81 N ATOM 0 H LYS A 5 1.349 3.417 -3.170 1.00 0.18 H new ATOM 0 HA LYS A 5 3.168 1.595 -1.928 1.00 0.16 H new ATOM 0 HB2 LYS A 5 4.551 3.770 -1.769 1.00 0.24 H new ATOM 0 HB3 LYS A 5 4.166 3.161 -3.366 1.00 0.24 H new ATOM 0 HG2 LYS A 5 3.934 5.638 -3.122 1.00 1.02 H new ATOM 0 HG3 LYS A 5 2.500 4.832 -3.725 1.00 1.02 H new ATOM 0 HD2 LYS A 5 1.672 4.901 -1.237 1.00 0.28 H new ATOM 0 HD3 LYS A 5 2.939 6.089 -1.001 1.00 0.28 H new ATOM 0 HE2 LYS A 5 0.716 6.251 -3.087 1.00 0.75 H new ATOM 0 HE3 LYS A 5 0.779 7.168 -1.595 1.00 0.75 H new ATOM 0 HZ1 LYS A 5 1.559 8.553 -3.308 1.00 0.81 H new ATOM 0 HZ2 LYS A 5 2.928 8.106 -2.409 1.00 0.81 H new ATOM 0 HZ3 LYS A 5 2.618 7.370 -3.908 1.00 0.81 H new ATOM 100 N THR A 6 1.337 2.714 0.136 1.00 0.11 N ATOM 101 CA THR A 6 0.935 2.972 1.501 1.00 0.12 C ATOM 102 C THR A 6 1.685 2.053 2.462 1.00 0.14 C ATOM 103 O THR A 6 2.148 2.501 3.509 1.00 0.30 O ATOM 104 CB THR A 6 -0.590 2.824 1.588 1.00 0.17 C ATOM 105 OG1 THR A 6 -1.028 2.608 2.909 1.00 0.44 O ATOM 106 CG2 THR A 6 -1.100 1.696 0.686 1.00 0.61 C ATOM 0 H THR A 6 0.562 2.395 -0.446 1.00 0.11 H new ATOM 0 HA THR A 6 1.195 3.988 1.799 1.00 0.12 H new ATOM 0 HB THR A 6 -1.007 3.769 1.240 1.00 0.17 H new ATOM 0 HG1 THR A 6 -2.004 2.521 2.920 1.00 0.44 H new ATOM 0 HG21 THR A 6 -2.184 1.621 0.774 1.00 0.61 H new ATOM 0 HG22 THR A 6 -0.834 1.910 -0.349 1.00 0.61 H new ATOM 0 HG23 THR A 6 -0.645 0.753 0.990 1.00 0.61 H new ATOM 114 N CYS A 7 1.852 0.779 2.097 1.00 0.19 N ATOM 115 CA CYS A 7 2.818 -0.058 2.783 1.00 0.22 C ATOM 116 C CYS A 7 3.446 -1.007 1.786 1.00 0.40 C ATOM 117 O CYS A 7 3.625 -2.193 2.050 1.00 0.68 O ATOM 118 CB CYS A 7 2.240 -0.750 4.023 1.00 0.25 C ATOM 119 SG CYS A 7 0.585 -1.512 4.055 1.00 1.33 S ATOM 0 H CYS A 7 1.339 0.319 1.345 1.00 0.19 H new ATOM 0 HA CYS A 7 3.608 0.573 3.190 1.00 0.22 H new ATOM 0 HB2 CYS A 7 2.946 -1.534 4.297 1.00 0.25 H new ATOM 0 HB3 CYS A 7 2.256 -0.012 4.825 1.00 0.25 H new ATOM 124 N THR A 8 3.768 -0.448 0.622 1.00 0.23 N ATOM 125 CA THR A 8 4.418 -1.163 -0.458 1.00 0.18 C ATOM 126 C THR A 8 5.453 -0.232 -1.077 1.00 0.23 C ATOM 127 O THR A 8 5.207 0.994 -1.000 1.00 1.75 O ATOM 128 CB THR A 8 3.382 -1.716 -1.454 1.00 0.18 C ATOM 129 OG1 THR A 8 3.091 -0.861 -2.536 1.00 0.24 O ATOM 130 CG2 THR A 8 2.046 -2.077 -0.806 1.00 0.27 C ATOM 131 OXT THR A 8 6.485 -0.750 -1.553 1.00 1.60 O ATOM 0 H THR A 8 3.579 0.531 0.406 1.00 0.23 H new ATOM 0 HA THR A 8 4.942 -2.046 -0.093 1.00 0.18 H new ATOM 0 HB THR A 8 3.882 -2.610 -1.826 1.00 0.18 H new ATOM 0 HG1 THR A 8 2.288 -0.338 -2.333 1.00 0.24 H new ATOM 0 HG21 THR A 8 1.365 -2.460 -1.566 1.00 0.27 H new ATOM 0 HG22 THR A 8 2.206 -2.840 -0.044 1.00 0.27 H new ATOM 0 HG23 THR A 8 1.613 -1.189 -0.345 1.00 0.27 H new TER 139 THR A 8